For BMRB entry 25766: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 116.025 0.361 RESID 29 (T): HA 4.221 4.221 3.936 0.285 RESID 29 (T): C 176.111 176.111 176.484 -0.373 RESID 29 (T): CA 64.034 64.034 66.071 -2.037 RESID 29 (T): CB 68.958 68.958 68.672 0.286 RESID 29 (T): H 8.428 8.428 8.093 0.335 RESID 30 (T): N 116.312 116.312 117.131 -0.819 RESID 30 (T): HA 4.111 4.111 4.071 0.040 RESID 30 (T): C 175.925 175.925 175.960 -0.035 RESID 30 (T): CA 64.324 64.324 66.006 -1.682 RESID 30 (T): CB 69.180 69.180 68.666 0.514 RESID 30 (T): H 8.171 8.171 8.313 -0.142 RESID 31 (I): N 121.502 121.502 120.585 0.917 RESID 31 (I): HA 3.796 3.796 4.056 -0.260 RESID 31 (I): C 177.823 177.823 178.264 -0.441 RESID 31 (I): CA 64.297 64.297 62.232 2.065 RESID 31 (I): CB 37.118 37.118 36.309 0.809 RESID 31 (I): H 7.928 7.928 7.849 0.079 RESID 32 (Q): N 119.789 119.789 119.825 -0.036 RESID 32 (Q): HA 3.868 3.868 3.972 -0.104 RESID 32 (Q): C 178.493 178.493 178.701 -0.208 RESID 32 (Q): CA 59.085 59.085 59.064 0.021 RESID 32 (Q): CB 28.306 28.306 28.334 -0.028 RESID 32 (Q): H 8.089 8.089 8.554 -0.465 RESID 33 (Q): N 119.307 119.307 119.014 0.293 RESID 33 (Q): HA 4.114 4.114 4.000 0.114 RESID 33 (Q): C 178.697 178.697 178.642 0.055 RESID 33 (Q): CA 58.895 58.895 59.004 -0.109 RESID 33 (Q): CB 28.105 28.105 28.613 -0.508 RESID 33 (Q): H 8.137 8.137 7.999 0.138 RESID 34 (N): N 119.981 119.981 118.560 1.421 RESID 34 (N): HA 4.362 4.362 4.479 -0.117 RESID 34 (N): C 178.325 178.325 177.503 0.822 RESID 34 (N): CA 55.425 55.425 55.804 -0.379 RESID 34 (N): CB 36.977 36.977 38.019 -1.042 RESID 34 (N): H 8.415 8.415 8.520 -0.105 RESID 35 (K): N 121.518 121.518 120.083 1.435 RESID 35 (K): HA 3.832 3.832 4.057 -0.225 RESID 35 (K): C 179.349 179.349 178.466 0.883 RESID 35 (K): CA 60.893 60.893 59.674 1.219 RESID 35 (K): CB 31.599 31.599 32.531 -0.932 RESID 35 (K): H 8.702 8.702 8.532 0.170 RESID 36 (D): N 122.322 122.322 119.037 3.285 RESID 36 (D): HA 4.446 4.446 4.525 -0.079 RESID 36 (D): C 180.130 180.130 178.241 1.889 RESID 36 (D): CA 57.748 57.748 57.028 0.720 RESID 36 (D): CB 39.817 39.817 41.062 -1.245 RESID 36 (D): H 8.175 8.175 7.775 0.400 RESID 37 (T): N 121.354 121.354 116.713 4.641 RESID 37 (T): HA 3.843 3.843 4.299 -0.456 RESID 37 (T): C 176.949 176.949 176.736 0.213 RESID 37 (T): CA 67.086 67.086 66.004 1.082 RESID 37 (T): CB 67.656 67.656 69.068 -1.412 RESID 37 (T): H 8.507 8.507 7.927 0.580 RESID 38 (L): N 119.940 119.940 122.314 -2.374 RESID 38 (L): HA 3.948 3.948 3.954 -0.006 RESID 38 (L): C 178.790 178.790 178.034 0.756 RESID 38 (L): CA 58.147 58.147 57.901 0.246 RESID 38 (L): CB 41.414 41.414 41.487 -0.073 RESID 38 (L): H 8.688 8.688 8.534 0.154 RESID 39 (S): N 116.718 116.718 113.992 2.726 RESID 39 (S): HA 4.404 4.404 4.108 0.296 RESID 39 (S): C 175.739 175.739 175.956 -0.217 RESID 39 (S): CA 61.659 61.659 61.438 0.222 RESID 39 (S): CB 62.751 62.751 63.083 -0.332 RESID 39 (S): H 8.220 8.220 7.880 0.340 RESID 40 (Q): N 118.085 118.085 116.139 1.946 RESID 40 (Q): HA 4.420 4.420 4.286 0.134 RESID 40 (Q): C 175.776 175.776 176.902 -1.126 RESID 40 (Q): CA 55.942 55.942 57.565 -1.623 RESID 40 (Q): CB 29.351 29.351 29.505 -0.154 RESID 40 (Q): H 7.492 7.492 7.644 -0.152 RESID 41 (I): N 115.794 115.794 109.260 6.534 RESID 41 (I): HA 4.332 4.332 4.494 -0.162 RESID 41 (I): C 174.455 174.455 174.897 -0.442 RESID 41 (I): CA 62.334 62.334 60.118 2.216 RESID 41 (I): CB 41.413 41.413 40.209 1.204 RESID 41 (I): H 7.520 7.520 7.571 -0.051 RESID 42 (V): N 120.293 120.293 122.897 -2.604 RESID 42 (V): HA 4.476 4.476 4.353 0.123 RESID 42 (V): C 175.683 175.683 175.316 0.367 RESID 42 (V): CA 62.351 62.351 61.838 0.513 RESID 42 (V): CB 31.716 31.716 33.458 -1.742 RESID 42 (V): H 8.052 8.052 7.726 0.326 RESID 43 (V): N 129.863 129.863 127.970 1.893 RESID 43 (V): HA 4.146 4.146 4.274 -0.128 RESID 43 (V): C 174.995 174.995 174.502 0.493 RESID 43 (V): CA 61.044 61.044 60.982 0.062 RESID 43 (V): CB 33.869 33.869 34.350 -0.481 RESID 43 (V): H 8.865 8.865 8.916 -0.051 RESID 44 (F): N 126.292 126.292 126.727 -0.435 RESID 44 (F): HA 4.420 4.420 4.624 -0.204 RESID 44 (F): C 173.376 173.376 174.518 -1.142 RESID 44 (F): CA 56.797 56.797 55.870 0.927 RESID 44 (F): CB 37.723 37.723 38.928 -1.205 RESID 44 (F): H 8.624 8.624 8.456 0.168 RESID 45 (P): HA 4.592 4.592 4.507 0.085 RESID 45 (P): CA 62.577 62.577 62.357 0.220 RESID 45 (P): CB 31.511 31.511 32.211 -0.700 RESID 46 (T): N 110.574 110.574 111.857 -1.283 RESID 46 (T): HA 4.366 4.366 4.243 0.123 RESID 46 (T): C 175.620 175.620 175.087 0.533 RESID 46 (T): CA 62.019 62.019 63.316 -1.296 RESID 46 (T): CB 69.784 69.784 68.935 0.849 RESID 46 (T): H 8.258 8.258 8.406 -0.148 RESID 47 (G): N 110.375 110.375 109.411 0.964 RESID 47 (G): C 173.358 173.358 173.274 0.084 RESID 47 (G): CA 44.476 44.476 44.550 -0.074 RESID 47 (G): H 8.077 8.077 8.065 0.012 RESID 48 (N): HA 4.680 4.680 4.364 0.316 RESID 48 (N): CA 53.740 53.740 54.017 -0.278 RESID 48 (N): CB 38.528 38.528 38.125 0.403 RESID 49 (Y): N 118.289 118.289 112.913 5.376 RESID 49 (Y): HA 4.698 4.698 4.829 -0.131 RESID 49 (Y): C 172.874 172.874 174.485 -1.611 RESID 49 (Y): CA 55.897 55.897 54.817 1.080 RESID 49 (Y): CB 39.307 39.307 40.207 -0.900 RESID 49 (Y): H 7.747 7.747 7.297 0.450 RESID 50 (D): N 118.670 118.670 122.665 -3.995 RESID 50 (D): HA 4.497 4.497 4.637 -0.140 RESID 50 (D): C 175.479 175.479 177.001 -1.522 RESID 50 (D): CA 53.106 53.106 53.836 -0.730 RESID 50 (D): CB 39.654 39.654 40.766 -1.112 RESID 50 (D): H 8.869 8.869 8.902 -0.033 RESID 51 (K): N 128.533 128.533 124.812 3.721 RESID 51 (K): HA 3.870 3.870 4.171 -0.301 RESID 51 (K): C 178.623 178.623 178.642 -0.019 RESID 51 (K): CA 59.363 59.363 58.801 0.562 RESID 51 (K): CB 32.232 32.232 32.284 -0.052 RESID 51 (K): H 7.997 7.997 8.286 -0.289 RESID 52 (N): N 117.129 117.129 119.124 -1.995 RESID 52 (N): HA 4.441 4.441 4.526 -0.085 RESID 52 (N): C 178.325 178.325 177.649 0.676 RESID 52 (N): CA 56.257 56.257 56.524 -0.267 RESID 52 (N): CB 37.753 37.753 38.430 -0.677 RESID 52 (N): H 8.194 8.194 8.042 0.152 RESID 53 (E): N 123.137 123.137 121.071 2.066 RESID 53 (E): HA 4.392 4.392 4.227 0.165 RESID 53 (E): C 178.437 178.437 178.465 -0.028 RESID 53 (E): CA 57.385 57.385 58.923 -1.538 RESID 53 (E): CB 28.631 28.631 29.519 -0.888 RESID 53 (E): H 8.005 8.005 8.469 -0.464 RESID 54 (A): N 121.708 121.708 122.160 -0.452 RESID 54 (A): HA 4.164 4.164 4.093 0.071 RESID 54 (A): C 179.080 179.080 179.495 -0.415 RESID 54 (A): CA 55.653 55.653 55.824 -0.171 RESID 54 (A): CB 18.717 18.717 18.562 0.154 RESID 54 (A): H 8.428 8.428 8.502 -0.074 RESID 55 (N): N 114.227 114.227 117.122 -2.895 RESID 55 (N): HA 4.483 4.483 4.630 -0.147 RESID 55 (N): C 177.637 177.637 177.510 0.127 RESID 55 (N): CA 55.932 55.932 55.693 0.239 RESID 55 (N): CB 37.830 37.830 38.551 -0.721 RESID 55 (N): H 8.259 8.259 8.294 -0.035 RESID 56 (A): N 124.291 124.291 123.218 1.073 RESID 56 (A): HA 4.142 4.142 4.149 -0.007 RESID 56 (A): C 180.223 180.223 179.403 0.820 RESID 56 (A): CA 55.383 55.383 55.004 0.379 RESID 56 (A): CB 17.921 17.921 18.259 -0.338 RESID 56 (A): H 7.923 7.923 8.439 -0.516 RESID 57 (M): N 117.868 117.868 119.962 -2.094 RESID 57 (M): HA 4.149 4.149 4.114 0.035 RESID 57 (M): C 178.623 178.623 178.202 0.421 RESID 57 (M): CA 59.273 59.273 59.121 0.152 RESID 57 (M): CB 34.742 34.742 32.926 1.815 RESID 57 (M): H 7.947 7.947 8.313 -0.366 RESID 58 (V): N 118.931 118.931 118.793 0.138 RESID 58 (V): HA 3.387 3.387 3.559 -0.172 RESID 58 (V): C 177.265 177.265 177.964 -0.699 RESID 58 (V): CA 67.555 67.555 67.074 0.481 RESID 58 (V): CB 31.151 31.151 31.137 0.014 RESID 58 (V): H 7.757 7.757 8.281 -0.524 RESID 59 (N): N 117.092 117.092 118.712 -1.620 RESID 59 (N): HA 4.215 4.215 4.464 -0.249 RESID 59 (N): C 178.139 178.139 177.446 0.693 RESID 59 (N): CA 56.197 56.197 56.589 -0.392 RESID 59 (N): CB 37.813 37.813 38.690 -0.877 RESID 59 (N): H 8.290 8.290 8.221 0.069 RESID 60 (R): N 119.679 119.679 118.950 0.729 RESID 60 (R): HA 4.103 4.103 4.060 0.043 RESID 60 (R): C 179.734 179.734 178.104 1.630 RESID 60 (R): CA 60.789 60.789 59.160 1.629 RESID 60 (R): CB 30.898 30.898 30.236 0.662 RESID 60 (R): H 7.739 7.739 8.321 -0.582 RESID 61 (L): N 119.644 119.644 117.544 2.100 RESID 61 (L): HA 3.842 3.842 4.342 -0.500 RESID 61 (L): C 177.786 177.786 178.536 -0.750 RESID 61 (L): CA 57.799 57.799 56.397 1.402 RESID 61 (L): CB 42.585 42.585 42.263 0.322 RESID 61 (L): H 8.027 8.027 8.064 -0.037 RESID 62 (A): N 117.508 117.508 122.570 -5.062 RESID 62 (A): HA 3.775 3.775 4.063 -0.288 RESID 62 (A): C 175.981 175.981 179.249 -3.268 RESID 62 (A): CA 53.466 53.466 54.711 -1.245 RESID 62 (A): CB 17.557 17.557 18.230 -0.673 RESID 62 (A): H 7.817 7.817 8.169 -0.352 RESID 63 (N): N 114.803 114.803 115.906 -1.103 RESID 63 (N): HA 4.596 4.596 4.571 0.025 RESID 63 (N): C 177.060 177.060 175.750 1.310 RESID 63 (N): CA 53.748 53.748 55.079 -1.331 RESID 63 (N): CB 39.344 39.344 38.510 0.834 RESID 63 (N): H 7.384 7.384 7.857 -0.473 RESID 64 (I): N 119.980 119.980 117.380 2.600 RESID 64 (I): HA 2.389 2.389 3.495 -1.106 RESID 64 (I): C 173.581 173.581 175.162 -1.581 RESID 64 (I): CA 63.025 63.025 61.510 1.515 RESID 64 (I): CB 37.345 37.345 38.618 -1.273 RESID 64 (I): H 7.580 7.580 7.207 0.373 RESID 65 (D): HA 4.267 4.267 4.730 -0.463 RESID 65 (D): CA 56.260 56.260 53.827 2.433 RESID 65 (D): CB 43.035 43.035 44.250 -1.215 RESID 65 (D): H 5.020 5.020 8.050 -3.030 RESID 66 (G): N 113.164 113.164 111.916 1.248 RESID 66 (G): C 175.423 175.423 175.597 -0.174 RESID 66 (G): CA 48.067 48.067 46.881 1.186 RESID 66 (G): H 9.138 9.138 8.712 0.426 RESID 67 (K): N 120.670 120.670 121.131 -0.461 RESID 67 (K): HA 3.974 3.974 3.970 0.004 RESID 67 (K): C 180.391 180.391 178.437 1.954 RESID 67 (K): CA 59.498 59.498 59.136 0.362 RESID 67 (K): CB 31.691 31.691 32.057 -0.366 RESID 67 (K): H 9.108 9.108 8.352 0.756 RESID 68 (Y): N 116.278 116.278 118.982 -2.704 RESID 68 (Y): HA 4.422 4.422 4.484 -0.062 RESID 68 (Y): C 178.288 178.288 177.890 0.398 RESID 68 (Y): CA 58.553 58.553 59.169 -0.616 RESID 68 (Y): CB 38.083 38.083 37.980 0.103 RESID 68 (Y): H 7.214 7.214 7.277 -0.063 RESID 69 (L): N 116.701 116.701 121.085 -4.384 RESID 69 (L): HA 3.806 3.806 3.923 -0.117 RESID 69 (L): C 178.344 178.344 178.903 -0.559 RESID 69 (L): CA 58.003 58.003 58.298 -0.295 RESID 69 (L): CB 41.414 41.414 41.383 0.031 RESID 69 (L): H 7.111 7.111 8.109 -0.998 RESID 70 (N): N 116.788 116.788 117.143 -0.355 RESID 70 (N): HA 4.221 4.221 4.342 -0.121 RESID 70 (N): C 177.432 177.432 176.941 0.491 RESID 70 (N): CA 56.482 56.482 56.163 0.319 RESID 70 (N): CB 37.925 37.925 38.219 -0.294 RESID 70 (N): H 8.900 8.900 8.634 0.266 RESID 71 (A): N 121.526 121.526 122.427 -0.901 RESID 71 (A): HA 4.234 4.234 4.171 0.062 RESID 71 (A): C 180.837 180.837 179.890 0.947 RESID 71 (A): CA 54.952 54.952 54.813 0.139 RESID 71 (A): CB 19.362 19.362 18.660 0.702 RESID 71 (A): H 7.214 7.214 7.451 -0.237 RESID 72 (L): N 120.223 120.223 119.071 1.152 RESID 72 (L): HA 3.786 3.786 3.916 -0.130 RESID 72 (L): C 178.474 178.474 178.779 -0.305 RESID 72 (L): CA 58.426 58.426 57.547 0.879 RESID 72 (L): CB 40.610 40.610 41.606 -0.996 RESID 72 (L): H 8.165 8.165 8.330 -0.165 RESID 73 (K): N 119.642 119.642 120.158 -0.516 RESID 73 (K): HA 4.067 4.067 3.920 0.147 RESID 73 (K): C 180.651 180.651 179.651 1.000 RESID 73 (K): CA 59.408 59.408 59.691 -0.283 RESID 73 (K): CB 32.025 32.025 32.254 -0.229 RESID 73 (K): H 7.828 7.828 8.115 -0.287 RESID 74 (Q): N 120.131 120.131 118.206 1.925 RESID 74 (Q): HA 3.999 3.999 4.141 -0.142 RESID 74 (Q): C 176.688 176.688 177.611 -0.923 RESID 74 (Q): CA 58.477 58.477 58.574 -0.097 RESID 74 (Q): CB 28.201 28.201 28.956 -0.755 RESID 74 (Q): H 8.422 8.422 8.273 0.149 RESID 75 (N): N 114.522 114.522 114.641 -0.119 RESID 75 (N): HA 4.568 4.568 4.807 -0.239 RESID 75 (N): C 173.190 173.190 174.301 -1.111 RESID 75 (N): CA 54.040 54.040 53.410 0.630 RESID 75 (N): CB 39.974 39.974 39.003 0.971 RESID 75 (N): H 7.323 7.323 7.656 -0.333 RESID 76 (N): N 115.310 115.310 114.491 0.819 RESID 76 (N): HA 4.378 4.378 4.256 0.122 RESID 76 (N): C 173.469 173.469 173.924 -0.455 RESID 76 (N): CA 54.302 54.302 54.211 0.091 RESID 76 (N): CB 36.823 36.823 37.016 -0.193 RESID 76 (N): H 8.114 8.114 7.727 0.387 RESID 77 (L): N 120.098 120.098 120.800 -0.702 RESID 77 (L): HA 4.237 4.237 4.375 -0.138 RESID 77 (L): C 175.721 175.721 176.086 -0.365 RESID 77 (L): CA 55.099 55.099 54.629 0.470 RESID 77 (L): CB 42.045 42.045 41.340 0.705 RESID 77 (L): H 7.592 7.592 7.611 -0.019 RESID 78 (K): N 122.536 122.536 125.737 -3.201 RESID 78 (K): HA 5.144 5.144 4.627 0.517 RESID 78 (K): CA 52.881 52.881 53.756 -0.875 RESID 78 (K): CB 33.427 33.427 34.270 -0.843 RESID 78 (K): H 8.044 8.044 8.065 -0.021 RESID 79 (I): N 122.630 122.630 122.439 0.191 RESID 79 (I): HA 4.228 4.228 4.530 -0.302 RESID 79 (I): C 174.139 174.139 175.034 -0.895 RESID 79 (I): CA 60.255 60.255 58.512 1.743 RESID 79 (I): CB 39.561 39.561 36.395 3.166 RESID 79 (I): H 8.163 8.163 8.731 -0.568 RESID 80 (K): N 127.357 127.357 128.464 -1.107 RESID 80 (K): HA 4.471 4.471 4.400 0.071 RESID 80 (K): C 174.530 174.530 175.087 -0.557 RESID 80 (K): CA 55.821 55.821 55.591 0.230 RESID 80 (K): CB 33.978 33.978 32.821 1.157 RESID 80 (K): H 8.610 8.610 9.071 -0.461 RESID 81 (L): N 124.666 124.666 126.479 -1.813 RESID 81 (L): HA 5.037 5.037 4.860 0.177 RESID 81 (L): C 175.944 175.944 175.449 0.495 RESID 81 (L): CA 53.106 53.106 54.886 -1.780 RESID 81 (L): CB 41.533 41.533 42.337 -0.804 RESID 81 (L): H 8.209 8.209 8.519 -0.310 RESID 82 (L): N 120.621 120.621 123.462 -2.841 RESID 82 (L): HA 4.715 4.715 4.641 0.074 RESID 82 (L): C 177.786 177.786 176.081 1.705 RESID 82 (L): CA 53.241 53.241 54.154 -0.912 RESID 82 (L): CB 43.935 43.935 46.351 -2.416 RESID 82 (L): H 9.014 9.014 8.909 0.105 RESID 83 (S): N 115.904 115.904 115.279 0.625 RESID 83 (S): HA 4.679 4.679 4.480 0.199 RESID 83 (S): C 174.827 174.827 173.993 0.834 RESID 83 (S): CA 57.899 57.899 57.706 0.193 RESID 83 (S): CB 64.191 64.191 63.805 0.386 RESID 83 (S): H 9.197 9.197 8.727 0.470 RESID 84 (G): N 112.888 112.888 108.081 4.807 RESID 84 (G): C 171.888 171.888 173.245 -1.357 RESID 84 (G): CA 44.193 44.193 44.055 0.138 RESID 84 (G): H 7.442 7.442 7.675 -0.233 RESID 85 (K): N 115.351 115.351 119.952 -4.601 RESID 85 (K): HA 3.856 3.856 4.250 -0.394 RESID 85 (K): C 179.758 179.758 178.286 1.472 RESID 85 (K): CA 56.482 56.482 56.752 -0.270 RESID 85 (K): CB 33.762 33.762 32.718 1.044 RESID 85 (K): H 8.114 8.114 8.483 -0.369 RESID 86 (L): N 124.335 124.335 126.895 -2.560 RESID 86 (L): HA 3.626 3.626 4.250 -0.624 RESID 86 (L): C 177.488 177.488 178.194 -0.706 RESID 86 (L): CA 58.958 58.958 57.511 1.447 RESID 86 (L): CB 42.734 42.734 42.385 0.349 RESID 86 (L): H 9.287 9.287 8.776 0.511 RESID 87 (T): N 97.035 97.035 109.944 -12.909 RESID 87 (T): HA 3.598 3.598 4.314 -0.716 RESID 87 (T): C 173.748 173.748 175.911 -2.163 RESID 87 (T): CA 61.061 61.061 65.112 -4.051 RESID 87 (T): CB 67.683 67.683 67.854 -0.171 RESID 87 (T): H 6.446 6.446 8.170 -1.724 RESID 88 (D): N 117.919 117.919 121.391 -3.472 RESID 88 (D): HA 4.592 4.592 4.655 -0.063 RESID 88 (D): C 177.302 177.302 176.307 0.995 RESID 88 (D): CA 54.900 54.900 55.429 -0.529 RESID 88 (D): CB 40.967 40.967 40.887 0.080 RESID 88 (D): H 7.095 7.095 7.607 -0.512 RESID 89 (E): N 119.162 119.162 120.174 -1.012 RESID 89 (E): HA 4.219 4.219 4.381 -0.162 RESID 89 (E): C 177.823 177.823 177.610 0.213 RESID 89 (E): CA 54.778 54.778 55.806 -1.028 RESID 89 (E): CB 30.067 30.067 29.726 0.341 RESID 89 (E): H 7.323 7.323 7.950 -0.627 RESID 90 (K): N 124.490 124.490 125.024 -0.534 RESID 90 (K): HA 3.852 3.852 3.995 -0.143 RESID 90 (K): C 178.958 178.958 178.362 0.596 RESID 90 (K): CA 59.858 59.858 59.676 0.182 RESID 90 (K): CB 32.052 32.052 32.458 -0.406 RESID 90 (K): H 8.730 8.730 8.795 -0.065 RESID 91 (E): N 117.474 117.474 118.371 -0.897 RESID 91 (E): HA 3.956 3.956 4.078 -0.122 RESID 91 (E): C 176.018 176.018 177.199 -1.181 RESID 91 (E): CA 58.373 58.373 57.717 0.656 RESID 91 (E): CB 27.805 27.805 28.751 -0.946 RESID 91 (E): H 10.010 10.010 8.559 1.451 RESID 92 (Y): N 115.412 115.412 116.883 -1.471 RESID 92 (Y): HA 4.733 4.733 4.477 0.256 RESID 92 (Y): C 175.628 175.628 176.157 -0.529 RESID 92 (Y): CA 55.909 55.909 54.909 1.000 RESID 92 (Y): CB 38.011 38.011 37.680 0.331 RESID 92 (Y): H 7.211 7.211 7.671 -0.460 RESID 93 (A): N 124.948 124.948 123.853 1.095 RESID 93 (A): HA 4.146 4.146 4.081 0.065 RESID 93 (A): C 180.130 180.130 177.388 2.742 RESID 93 (A): CA 55.087 55.087 54.492 0.595 RESID 93 (A): CB 17.737 17.737 18.844 -1.107 RESID 93 (A): H 7.385 7.385 7.428 -0.043 RESID 94 (Y): N 115.280 115.280 111.276 4.004 RESID 94 (Y): HA 4.311 4.311 4.567 -0.256 RESID 94 (Y): C 175.628 175.628 175.720 -0.092 RESID 94 (Y): CA 58.639 58.639 56.433 2.206 RESID 94 (Y): CB 36.182 36.182 37.773 -1.591 RESID 94 (Y): H 8.109 8.109 7.716 0.393 RESID 95 (L): N 122.115 122.115 120.542 1.573 RESID 95 (L): HA 3.733 3.733 4.142 -0.409 RESID 95 (L): C 176.446 176.446 176.148 0.298 RESID 95 (L): CA 54.141 54.141 53.291 0.850 RESID 95 (L): CB 40.424 40.424 40.880 -0.456 RESID 95 (L): H 7.120 7.120 7.385 -0.265 RESID 96 (K): N 119.941 119.941 119.292 0.649 RESID 96 (K): HA 4.159 4.159 4.177 -0.018 RESID 96 (K): C 178.995 178.995 178.264 0.731 RESID 96 (K): CA 58.352 58.352 59.307 -0.955 RESID 96 (K): CB 32.603 32.603 32.416 0.187 RESID 96 (K): H 7.409 7.409 7.327 0.082 RESID 97 (G): N 115.022 115.022 105.850 9.172 RESID 97 (G): C 173.277 173.277 174.639 -1.362 RESID 97 (G): CA 46.001 46.001 44.507 1.494 RESID 97 (G): H 9.784 9.784 8.556 1.228 RESID 98 (V): N 122.882 122.882 118.252 4.630 RESID 98 (V): HA 4.021 4.021 4.037 -0.016 RESID 98 (V): C 174.697 174.697 175.520 -0.823 RESID 98 (V): CA 62.472 62.472 62.888 -0.416 RESID 98 (V): CB 31.691 31.691 32.228 -0.537 RESID 98 (V): H 8.173 8.173 7.534 0.639 RESID 99 (V): N 130.243 130.243 125.620 4.623 RESID 99 (V): HA 4.237 4.237 4.615 -0.378 RESID 99 (V): C 174.640 174.640 175.621 -0.981 RESID 99 (V): CA 60.758 60.758 59.696 1.062 RESID 99 (V): CB 33.149 33.149 33.532 -0.383 RESID 99 (V): H 8.826 8.826 8.352 0.474 RESID 100 (P): HA 4.113 4.113 4.603 -0.490 RESID 100 (P): CA 62.026 62.026 61.813 0.213 RESID 100 (P): CB 31.150 31.150 32.282 -1.131 RESID 101 (K): N 123.142 123.142 123.204 -0.062 RESID 101 (K): HA 4.182 4.182 4.029 0.153 RESID 101 (K): C 177.693 177.693 177.596 0.097 RESID 101 (K): CA 57.832 57.832 58.323 -0.491 RESID 101 (K): CB 31.511 31.511 32.159 -0.648 RESID 101 (K): H 8.346 8.346 8.628 -0.282 RESID 102 (G): N 115.377 115.377 114.300 1.077 RESID 102 (G): C 175.739 175.739 175.455 0.284 RESID 102 (G): CA 45.333 45.333 45.410 -0.077 RESID 102 (G): H 9.344 9.344 8.863 0.481 RESID 103 (W): N 120.309 120.309 120.813 -0.504 RESID 103 (W): HA 4.750 4.750 5.016 -0.266 RESID 103 (W): C 176.818 176.818 177.006 -0.188 RESID 103 (W): CA 55.694 55.694 54.747 0.947 RESID 103 (W): CB 28.223 28.223 29.546 -1.323 RESID 103 (W): H 8.275 8.275 8.148 0.127 RESID 104 (E): N 125.509 125.509 122.189 3.320 RESID 104 (E): HA 4.050 4.050 4.012 0.038 RESID 104 (E): C 178.008 178.008 178.628 -0.620 RESID 104 (E): CA 60.353 60.353 59.812 0.541 RESID 104 (E): CB 27.646 27.646 29.426 -1.780 RESID 104 (E): H 9.793 9.793 8.290 1.503 RESID 105 (G): CA 45.626 45.626 46.479 -0.853 RESID 106 (T): N 107.900 107.900 110.812 -2.912 RESID 106 (T): HA 4.286 4.286 4.373 -0.087 RESID 106 (T): C 176.297 176.297 175.550 0.747 RESID 106 (T): CA 62.841 62.841 60.614 2.227 RESID 106 (T): CB 71.647 71.647 69.539 2.108 RESID 106 (T): H 7.708 7.708 7.194 0.514 RESID 107 (G): N 110.957 110.957 110.989 -0.032 RESID 107 (G): C 173.451 173.451 174.549 -1.098 RESID 107 (G): CA 45.403 45.403 45.767 -0.363 RESID 107 (G): H 8.282 8.282 7.853 0.429 RESID 108 (K): N 120.663 120.663 120.868 -0.205 RESID 108 (K): HA 4.495 4.495 4.626 -0.131 RESID 108 (K): C 175.925 175.925 175.452 0.473 RESID 108 (K): CA 55.529 55.529 55.019 0.510 RESID 108 (K): CB 34.895 34.895 34.192 0.703 RESID 108 (K): H 7.783 7.783 7.949 -0.166 RESID 109 (T): N 109.589 109.589 111.899 -2.310 RESID 109 (T): HA 4.858 4.858 5.079 -0.221 RESID 109 (T): C 176.465 176.465 176.096 0.369 RESID 109 (T): CA 59.751 59.751 60.059 -0.308 RESID 109 (T): CB 72.983 72.983 72.012 0.971 RESID 109 (T): H 8.642 8.642 8.239 0.403 RESID 110 (W): N 120.044 120.044 123.099 -3.055 RESID 110 (W): HA 4.049 4.049 4.220 -0.171 RESID 110 (W): C 177.135 177.135 178.426 -1.291 RESID 110 (W): CA 61.407 61.407 61.658 -0.251 RESID 110 (W): CB 29.801 29.801 28.948 0.853 RESID 110 (W): H 9.185 9.185 8.825 0.360 RESID 111 (D): N 113.992 113.992 118.164 -4.172 RESID 111 (D): HA 4.307 4.307 4.420 -0.113 RESID 111 (D): CA 56.257 56.257 56.967 -0.710 RESID 111 (D): CB 40.952 40.952 40.714 0.238 RESID 111 (D): H 8.191 8.191 8.603 -0.412 RESID 112 (D): N 115.237 115.237 117.118 -1.881 RESID 112 (D): HA 4.614 4.614 5.081 -0.467 RESID 112 (D): C 176.390 176.390 176.211 0.179 RESID 112 (D): CA 54.288 54.288 52.860 1.428 RESID 112 (D): CB 42.945 42.945 42.243 0.702 RESID 112 (D): H 7.963 7.963 8.044 -0.081 RESID 113 (V): N 125.463 125.463 121.226 4.237 RESID 113 (V): HA 4.166 4.166 4.163 0.003 RESID 113 (V): C 176.328 176.328 175.389 0.939 RESID 113 (V): CA 60.893 60.893 60.522 0.371 RESID 113 (V): CB 32.475 32.475 33.530 -1.055 RESID 113 (V): H 7.611 7.611 7.770 -0.159 RESID 114 (P): HA 4.121 4.121 4.721 -0.600 RESID 114 (P): CA 63.780 63.780 63.558 0.222 RESID 114 (P): CB 31.635 31.635 32.150 -0.515 RESID 115 (G): N 104.190 104.190 105.331 -1.141 RESID 115 (G): CA 45.567 45.567 44.717 0.850 RESID 115 (G): H 6.802 6.802 7.452 -0.650 RESID 116 (L): N 121.637 121.637 116.387 5.250 RESID 116 (L): HA 4.485 4.485 5.133 -0.648 RESID 116 (L): CA 55.200 55.200 53.587 1.613 RESID 116 (L): CB 46.027 46.027 45.006 1.021 RESID 116 (L): H 8.846 8.846 8.996 -0.150 RESID 117 (G): N 111.343 111.343 104.430 6.913 RESID 117 (G): CA 44.916 44.916 44.756 0.160 RESID 117 (G): H 8.186 8.186 8.419 -0.233 RESID 118 (G): N 109.698 109.698 109.531 0.167 RESID 118 (G): CA 46.111 46.111 45.970 0.141 RESID 118 (G): H 6.950 6.950 7.792 -0.842 RESID 119 (S): N 119.174 119.174 115.737 3.437 RESID 119 (S): CA 60.625 60.625 60.455 0.170 RESID 119 (S): CB 63.514 63.514 63.560 -0.046 RESID 119 (S): H 8.707 8.707 8.433 0.274 RESID 120 (T): N 110.487 110.487 114.307 -3.820 RESID 120 (T): HA 4.403 4.403 4.499 -0.096 RESID 120 (T): CA 60.078 60.078 61.907 -1.829 RESID 120 (T): CB 71.154 71.154 72.107 -0.953 RESID 120 (T): H 7.486 7.486 7.338 0.148 RESID 121 (V): N 119.656 119.656 118.926 0.730 RESID 121 (V): HA 4.902 4.902 4.619 0.283 RESID 121 (V): CA 61.228 61.228 59.906 1.322 RESID 121 (V): CB 34.650 34.650 32.724 1.926 RESID 121 (V): H 8.019 8.019 8.178 -0.159 RESID 122 (A): N 130.711 130.711 129.274 1.437 RESID 122 (A): HA 5.415 5.415 5.394 0.021 RESID 122 (A): CA 50.630 50.630 50.110 0.520 RESID 122 (A): CB 21.779 21.779 22.261 -0.482 RESID 122 (A): H 8.566 8.566 8.362 0.204 RESID 123 (L): N 119.768 119.768 123.289 -3.521 RESID 123 (L): HA 4.789 4.789 4.637 0.152 RESID 123 (L): C 175.144 175.144 174.700 0.444 RESID 123 (L): CA 53.241 53.241 54.972 -1.731 RESID 123 (L): CB 47.086 47.086 46.999 0.087 RESID 123 (L): H 8.614 8.614 9.205 -0.591 RESID 124 (R): N 122.522 122.522 125.793 -3.271 RESID 124 (R): HA 4.390 4.390 4.845 -0.455 RESID 124 (R): C 175.348 175.348 175.541 -0.193 RESID 124 (R): CA 57.587 57.587 53.163 4.424 RESID 124 (R): CB 31.515 31.515 30.756 0.759 RESID 124 (R): H 8.621 8.621 8.080 0.541 RESID 125 (I): N 125.895 125.895 127.147 -1.252 RESID 125 (I): HA 4.010 4.010 3.813 0.197 RESID 125 (I): C 177.786 177.786 176.549 1.237 RESID 125 (I): CA 63.639 63.639 63.608 0.030 RESID 125 (I): CB 38.747 38.747 37.694 1.053 RESID 125 (I): H 8.600 8.600 8.599 0.001 RESID 126 (G): N 117.324 117.324 116.217 1.107 RESID 126 (G): C 176.688 176.688 175.329 1.359 RESID 126 (G): CA 45.499 45.499 46.209 -0.710 RESID 126 (G): H 8.772 8.772 9.081 -0.309 RESID 127 (F): N 121.787 121.787 119.433 2.354 RESID 127 (F): HA 4.537 4.537 4.778 -0.241 RESID 127 (F): C 174.065 174.065 176.864 -2.799 RESID 127 (F): CA 57.652 57.652 56.748 0.904 RESID 127 (F): CB 37.185 37.185 39.095 -1.910 RESID 127 (F): H 7.972 7.972 7.947 0.025 RESID 128 (S): N 114.842 114.842 114.825 0.017 RESID 128 (S): HA 4.238 4.238 4.198 0.040 RESID 128 (S): CA 64.779 64.779 59.757 5.022 RESID 128 (S): CB 63.417 63.417 62.525 0.892 RESID 128 (S): H 8.256 8.256 7.914 0.342 RESID 129 (N): N 116.238 116.238 119.549 -3.311 RESID 129 (N): HA 4.587 4.587 4.668 -0.081 RESID 129 (N): C 173.358 173.358 175.342 -1.984 RESID 129 (N): CA 53.376 53.376 54.065 -0.689 RESID 129 (N): CB 38.534 38.534 38.962 -0.428 RESID 129 (N): H 8.390 8.390 7.728 0.662 RESID 130 (K): N 119.498 119.498 125.486 -5.988 RESID 130 (K): HA 3.653 3.653 3.721 -0.068 RESID 130 (K): C 177.507 177.507 177.778 -0.271 RESID 130 (K): CA 58.823 58.823 58.239 0.584 RESID 130 (K): CB 33.582 33.582 32.256 1.326 RESID 130 (K): H 7.850 7.850 8.864 -1.014 RESID 131 (G): N 114.608 114.608 114.470 0.138 RESID 131 (G): C 175.721 175.721 174.732 0.989 RESID 131 (G): CA 44.498 44.498 45.047 -0.549 RESID 131 (G): H 7.986 7.986 8.396 -0.410 RESID 132 (K): N 123.722 123.722 120.856 2.866 RESID 132 (K): HA 4.585 4.585 4.437 0.148 RESID 132 (K): C 174.995 174.995 176.571 -1.576 RESID 132 (K): CA 53.241 53.241 54.528 -1.287 RESID 132 (K): CB 28.473 28.473 31.751 -3.278 RESID 132 (K): H 7.401 7.401 7.314 0.087 RESID 133 (G): N 103.872 103.872 106.969 -3.097 RESID 133 (G): C 172.781 172.781 173.174 -0.393 RESID 133 (G): CA 45.445 45.445 45.405 0.040 RESID 133 (G): H 7.515 7.515 7.849 -0.334 RESID 134 (H): N 113.790 113.790 114.033 -0.243 RESID 134 (H): HA 4.585 4.585 4.723 -0.138 RESID 134 (H): C 173.023 173.023 173.122 -0.099 RESID 134 (H): CA 54.636 54.636 54.246 0.390 RESID 134 (H): CB 33.695 33.695 32.108 1.587 RESID 134 (H): H 7.259 7.259 7.359 -0.100 RESID 135 (D): N 120.750 120.750 121.280 -0.530 RESID 135 (D): HA 4.930 4.930 4.525 0.405 RESID 135 (D): CA 53.658 53.658 53.846 -0.188 RESID 135 (D): CB 42.585 42.585 40.771 1.814 RESID 135 (D): H 8.878 8.878 8.495 0.383 RESID 136 (A): N 132.148 132.148 121.281 10.867 RESID 136 (A): HA 4.930 4.930 4.621 0.309 RESID 136 (A): CA 51.840 51.840 51.414 0.425 RESID 136 (A): CB 21.141 21.141 20.803 0.338 RESID 136 (A): H 11.404 11.404 7.178 4.226 RESID 137 (I): N 119.097 119.097 115.866 3.231 RESID 137 (I): HA 3.954 3.954 4.032 -0.078 RESID 137 (I): CA 61.378 61.378 62.904 -1.526 RESID 137 (I): CB 37.922 37.922 38.272 -0.350 RESID 137 (I): H 10.832 10.832 8.325 2.507 RESID 138 (N): N 115.194 115.194 117.189 -1.995 RESID 138 (N): HA 4.804 4.804 4.866 -0.062 RESID 138 (N): C 173.990 173.990 174.110 -0.120 RESID 138 (N): CA 54.788 54.788 53.052 1.736 RESID 138 (N): CB 43.631 43.631 40.934 2.697 RESID 138 (N): H 6.590 6.590 7.644 -1.054 RESID 139 (L): N 129.081 129.081 126.960 2.121 RESID 139 (L): HA 3.429 3.429 4.316 -0.887 RESID 139 (L): CA 59.002 59.002 56.608 2.394 RESID 139 (L): CB 44.490 44.490 42.397 2.093 RESID 139 (L): H 9.463 9.463 8.756 0.707 RESID 140 (E): N 117.664 117.664 120.875 -3.211 RESID 140 (E): HA 4.048 4.048 3.926 0.122 RESID 140 (E): CA 58.727 58.727 59.736 -1.009 RESID 140 (E): CB 28.818 28.818 29.209 -0.391 RESID 140 (E): H 10.083 10.083 8.162 1.921 RESID 141 (L): N 124.566 124.566 120.192 4.374 RESID 141 (L): HA 4.029 4.029 4.012 0.017 RESID 141 (L): C 177.358 177.358 178.463 -1.105 RESID 141 (L): CA 59.178 59.178 57.808 1.370 RESID 141 (L): CB 42.310 42.310 42.153 0.157 RESID 141 (L): H 9.539 9.539 8.979 0.560 RESID 142 (H): N 116.369 116.369 119.174 -2.805 RESID 142 (H): HA 4.020 4.020 4.079 -0.059 RESID 142 (H): CA 59.686 59.686 59.708 -0.022 RESID 142 (H): CB 28.870 28.870 30.050 -1.180 RESID 142 (H): H 7.484 7.484 7.994 -0.510 RESID 143 (E): N 113.398 113.398 117.813 -4.415 RESID 143 (E): HA 4.455 4.455 3.873 0.582 RESID 143 (E): CA 58.471 58.471 58.853 -0.382 RESID 143 (E): CB 28.903 28.903 29.141 -0.238 RESID 143 (E): H 9.064 9.064 8.420 0.644 RESID 144 (T): N 115.773 115.773 116.988 -1.215 RESID 144 (T): HA 3.717 3.717 3.917 -0.200 RESID 144 (T): CA 68.006 68.006 66.845 1.161 RESID 144 (T): CB 66.676 66.676 68.349 -1.673 RESID 144 (T): H 7.902 7.902 8.152 -0.250 RESID 145 (A): N 124.280 124.280 123.646 0.634 RESID 145 (A): HA 2.887 2.887 3.851 -0.964 RESID 145 (A): C 179.572 179.572 179.324 0.248 RESID 145 (A): CA 55.402 55.402 54.655 0.747 RESID 145 (A): CB 19.833 19.833 17.852 1.981 RESID 145 (A): H 7.686 7.686 8.313 -0.627 RESID 146 (H): N 113.103 113.103 116.261 -3.158 RESID 146 (H): HA 4.597 4.597 4.020 0.577 RESID 146 (H): CA 58.239 58.239 57.237 1.002 RESID 146 (H): CB 28.597 28.597 28.821 -0.224 RESID 146 (H): H 7.046 7.046 8.052 -1.006 RESID 147 (A): N 122.065 122.065 122.160 -0.095 RESID 147 (A): HA 4.623 4.623 4.093 0.530 RESID 147 (A): CA 54.435 54.435 54.780 -0.345 RESID 147 (A): CB 18.252 18.252 18.675 -0.423 RESID 147 (A): H 7.078 7.078 7.408 -0.330 RESID 148 (I): N 119.522 119.522 119.494 0.028 RESID 148 (I): HA 3.223 3.223 3.427 -0.204 RESID 148 (I): CA 65.890 65.890 65.743 0.147 RESID 148 (I): CB 37.750 37.750 37.310 0.440 RESID 148 (I): H 8.048 8.048 8.024 0.024 RESID 149 (D): N 118.490 118.490 119.912 -1.422 RESID 149 (D): HA 3.791 3.791 3.857 -0.066 RESID 149 (D): C 176.744 176.744 178.466 -1.722 RESID 149 (D): CA 56.707 56.707 57.273 -0.566 RESID 149 (D): CB 41.799 41.799 40.272 1.527 RESID 149 (D): H 8.608 8.608 8.196 0.412 RESID 150 (H): N 112.270 112.270 116.537 -4.267 RESID 150 (H): HA 4.511 4.511 4.619 -0.108 RESID 150 (H): C 175.981 175.981 177.799 -1.818 RESID 150 (H): CA 58.672 58.672 56.878 1.794 RESID 150 (H): CB 30.069 30.069 30.208 -0.139 RESID 150 (H): H 7.653 7.653 7.431 0.222 RESID 151 (I): N 115.565 115.565 120.451 -4.886 RESID 151 (I): HA 3.574 3.574 3.929 -0.355 RESID 151 (I): C 176.762 176.762 177.799 -1.037 RESID 151 (I): CA 62.559 62.559 64.070 -1.511 RESID 151 (I): CB 37.993 37.993 38.151 -0.158 RESID 151 (I): H 8.705 8.705 8.333 0.372 RESID 152 (V): N 117.023 117.023 119.090 -2.067 RESID 152 (V): HA 3.839 3.839 3.816 0.023 RESID 152 (V): C 177.153 177.153 177.281 -0.128 RESID 152 (V): CA 64.449 64.449 65.667 -1.218 RESID 152 (V): CB 31.923 31.923 32.037 -0.114 RESID 152 (V): H 7.289 7.289 7.723 -0.434 RESID 153 (L): N 115.156 115.156 118.579 -3.423 RESID 153 (L): HA 4.458 4.458 4.368 0.090 RESID 153 (L): C 176.502 176.502 176.097 0.405 RESID 153 (L): CA 53.239 53.239 54.828 -1.589 RESID 153 (L): CB 41.684 41.684 40.437 1.248 RESID 153 (L): H 7.547 7.547 7.684 -0.137 RESID 154 (N): N 114.633 114.633 115.194 -0.561 RESID 154 (N): HA 4.133 4.133 4.316 -0.183 RESID 154 (N): C 174.046 174.046 174.334 -0.288 RESID 154 (N): CA 54.198 54.198 54.228 -0.030 RESID 154 (N): CB 38.025 38.025 37.032 0.993 RESID 154 (N): H 7.167 7.167 7.468 -0.301 RESID 155 (D): N 114.010 114.010 115.696 -1.686 RESID 155 (D): HA 3.836 3.836 4.447 -0.611 RESID 155 (D): C 177.153 177.153 176.796 0.357 RESID 155 (D): CA 54.958 54.958 54.998 -0.040 RESID 155 (D): CB 38.364 38.364 39.829 -1.465 RESID 155 (D): H 9.049 9.049 8.426 0.623 RESID 156 (I): N 123.991 123.991 121.781 2.210 RESID 156 (I): HA 4.054 4.054 3.684 0.370 RESID 156 (I): C 178.009 178.009 176.950 1.059 RESID 156 (I): CA 63.549 63.549 63.058 0.491 RESID 156 (I): CB 37.559 37.559 37.871 -0.312 RESID 156 (I): H 6.459 6.459 7.912 -1.453 RESID 157 (S): N 122.663 122.663 116.025 6.638 RESID 157 (S): HA 3.319 3.319 3.189 0.130 RESID 157 (S): C 177.153 177.153 175.321 1.832 RESID 157 (S): CA 60.308 60.308 60.654 -0.346 RESID 157 (S): CB 60.800 60.800 62.558 -1.758 RESID 157 (S): H 9.063 9.063 7.781 1.282 RESID 158 (K): N 116.410 116.410 119.480 -3.070 RESID 158 (K): HA 4.377 4.377 4.333 0.044 RESID 158 (K): C 177.153 177.153 177.247 -0.094 RESID 158 (K): CA 55.177 55.177 57.032 -1.855 RESID 158 (K): CB 32.322 32.322 32.522 -0.200 RESID 158 (K): H 7.272 7.272 7.450 -0.178 RESID 159 (S): N 116.638 116.638 117.910 -1.272 RESID 159 (S): HA 4.349 4.349 4.562 -0.213 RESID 159 (S): C 174.921 174.921 175.025 -0.104 RESID 159 (S): CA 58.340 58.340 58.141 0.199 RESID 159 (S): CB 65.902 65.902 64.136 1.766 RESID 159 (S): H 7.961 7.961 7.757 0.204 RESID 160 (A): N 125.438 125.438 130.049 -4.611 RESID 160 (A): HA 4.051 4.051 4.052 -0.001 RESID 160 (A): CA 55.490 55.490 55.247 0.243 RESID 160 (A): CB 17.891 17.891 18.398 -0.507 RESID 160 (A): H 9.104 9.104 9.045 0.059 RESID 161 (Q): N 115.908 115.908 117.772 -1.864 RESID 161 (Q): HA 4.068 4.068 4.142 -0.074 RESID 161 (Q): C 178.493 178.493 178.193 0.300 RESID 161 (Q): CA 59.003 59.003 58.459 0.544 RESID 161 (Q): CB 27.982 27.982 28.013 -0.031 RESID 161 (Q): H 8.868 8.868 8.676 0.192 RESID 162 (F): N 119.341 119.341 122.514 -3.173 RESID 162 (F): HA 3.822 3.822 3.864 -0.042 RESID 162 (F): C 176.967 176.967 176.976 -0.009 RESID 162 (F): CA 61.534 61.534 60.369 1.165 RESID 162 (F): CB 39.104 39.104 38.758 0.346 RESID 162 (F): H 7.836 7.836 7.773 0.063 RESID 163 (K): N 119.558 119.558 120.185 -0.627 RESID 163 (K): HA 3.808 3.808 3.842 -0.034 RESID 163 (K): C 178.958 178.958 178.910 0.048 RESID 163 (K): CA 60.893 60.893 60.001 0.892 RESID 163 (K): CB 31.421 31.421 32.382 -0.961 RESID 163 (K): H 8.566 8.566 8.325 0.241 RESID 164 (Q): N 116.718 116.718 117.838 -1.120 RESID 164 (Q): HA 4.040 4.040 3.985 0.055 RESID 164 (Q): C 178.344 178.344 178.803 -0.459 RESID 164 (Q): CA 58.396 58.396 58.797 -0.402 RESID 164 (Q): CB 28.451 28.451 28.613 -0.161 RESID 164 (Q): H 7.521 7.521 8.106 -0.585 RESID 165 (I): N 121.324 121.324 119.519 1.805 RESID 165 (I): HA 3.343 3.343 3.697 -0.354 RESID 165 (I): C 177.730 177.730 177.370 0.360 RESID 165 (I): CA 65.350 65.350 64.076 1.274 RESID 165 (I): CB 38.083 38.083 37.859 0.224 RESID 165 (I): H 6.880 6.880 7.272 -0.392 RESID 166 (F): N 121.586 121.586 122.037 -0.451 RESID 166 (F): HA 3.449 3.449 3.534 -0.085 RESID 166 (F): C 177.228 177.228 176.647 0.581 RESID 166 (F): CA 59.661 59.661 59.458 0.203 RESID 166 (F): CB 38.731 38.731 38.154 0.577 RESID 166 (F): H 8.541 8.541 8.276 0.265 RESID 167 (A): N 121.948 121.948 119.121 2.827 RESID 167 (A): HA 3.555 3.555 3.734 -0.179 RESID 167 (A): C 178.623 178.623 177.970 0.653 RESID 167 (A): CA 54.428 54.428 53.980 0.448 RESID 167 (A): CB 17.959 17.959 18.034 -0.075 RESID 167 (A): H 8.171 8.171 8.085 0.086 RESID 168 (K): N 115.207 115.207 117.359 -2.152 RESID 168 (K): HA 4.202 4.202 4.183 0.019 RESID 168 (K): C 178.697 178.697 177.823 0.874 RESID 168 (K): CA 57.524 57.524 58.139 -0.616 RESID 168 (K): CB 34.032 34.032 33.258 0.774 RESID 168 (K): H 6.942 6.942 7.394 -0.452 RESID 169 (E): N 116.644 116.644 115.097 1.547 RESID 169 (E): HA 4.277 4.277 4.641 -0.364 RESID 169 (E): C 176.632 176.632 177.494 -0.862 RESID 169 (E): CA 57.501 57.501 56.055 1.446 RESID 169 (E): CB 31.061 31.061 31.491 -0.430 RESID 169 (E): H 8.353 8.353 8.372 -0.019 RESID 170 (G): N 105.844 105.844 108.861 -3.017 RESID 170 (G): C 172.799 172.799 173.721 -0.922 RESID 170 (G): CA 45.537 45.537 46.459 -0.922 RESID 170 (G): H 7.613 7.613 7.608 0.005 RESID 171 (R): N 114.317 114.317 113.051 1.266 RESID 171 (R): HA 4.273 4.273 4.530 -0.257 RESID 171 (R): C 179.293 179.293 176.894 2.399 RESID 171 (R): CA 55.987 55.987 55.381 0.606 RESID 171 (R): CB 29.044 29.044 29.814 -0.770 RESID 171 (R): H 7.376 7.376 7.678 -0.302 RESID 172 (S): N 116.379 116.379 117.836 -1.457 RESID 172 (S): HA 4.238 4.238 4.260 -0.022 RESID 172 (S): C 173.506 173.506 175.071 -1.565 RESID 172 (S): CA 60.784 60.784 62.037 -1.253 RESID 172 (S): CB 64.029 64.029 63.269 0.760 RESID 172 (S): H 8.010 8.010 7.848 0.162 RESID 173 (L): N 121.770 121.770 114.764 7.006 RESID 173 (L): HA 4.437 4.437 4.661 -0.224 RESID 173 (L): C 177.135 177.135 176.288 0.847 RESID 173 (L): CA 53.196 53.196 53.828 -0.632 RESID 173 (L): CB 42.945 42.945 41.161 1.784 RESID 173 (L): H 9.088 9.088 7.786 1.302 RESID 174 (G): N 107.190 107.190 109.652 -2.462 RESID 174 (G): C 172.948 172.948 174.282 -1.334 RESID 174 (G): CA 44.128 44.128 45.272 -1.144 RESID 174 (G): H 7.469 7.469 7.910 -0.441 RESID 175 (N): N 118.367 118.367 117.319 1.048 RESID 175 (N): HA 4.470 4.470 4.500 -0.030 RESID 175 (N): CA 52.746 52.746 54.065 -1.319 RESID 175 (N): CB 37.257 37.257 37.351 -0.094 RESID 175 (N): H 8.703 8.703 8.720 -0.017 RESID 176 (V): N 112.568 112.568 112.353 0.215 RESID 176 (V): HA 3.465 3.465 3.928 -0.463 RESID 176 (V): C 177.265 177.265 176.460 0.805 RESID 176 (V): CA 66.565 66.565 64.636 1.929 RESID 176 (V): CB 31.630 31.630 31.692 -0.062 RESID 176 (V): H 8.228 8.228 8.250 -0.022 RESID 177 (N): N 117.588 117.588 117.368 0.220 RESID 177 (N): HA 4.678 4.678 4.698 -0.020 RESID 177 (N): C 173.190 173.190 175.114 -1.924 RESID 177 (N): CA 53.826 53.826 54.832 -1.006 RESID 177 (N): CB 37.790 37.790 37.856 -0.066 RESID 177 (N): H 8.642 8.642 8.186 0.456 RESID 178 (Y): N 119.568 119.568 119.790 -0.222 RESID 178 (Y): HA 4.914 4.914 4.713 0.201 RESID 178 (Y): CA 59.609 59.609 60.360 -0.751 RESID 178 (Y): CB 41.395 41.395 40.815 0.580 RESID 178 (Y): H 8.018 8.018 8.026 -0.008 RESID 179 (L): N 118.867 118.867 118.252 0.615 RESID 179 (L): HA 4.116 4.116 4.454 -0.338 RESID 179 (L): CA 57.857 57.857 57.014 0.843 RESID 179 (L): CB 41.804 41.804 41.889 -0.085 RESID 179 (L): H 8.437 8.437 8.512 -0.075 RESID 180 (G): N 93.079 93.079 104.989 -11.910 RESID 180 (G): CA 45.666 45.666 45.787 -0.121 RESID 180 (G): H 6.538 6.538 7.892 -1.354 RESID 181 (V): N 116.071 116.071 119.423 -3.352 RESID 181 (V): HA 4.071 4.071 4.065 0.006 RESID 181 (V): C 175.014 175.014 174.986 0.028 RESID 181 (V): CA 62.661 62.661 63.154 -0.493 RESID 181 (V): CB 34.392 34.392 33.299 1.093 RESID 181 (V): H 6.878 6.878 7.652 -0.774 RESID 182 (Y): N 120.167 120.167 116.233 3.934 RESID 182 (Y): HA 5.113 5.113 4.929 0.184 RESID 182 (Y): C 173.916 173.916 174.030 -0.114 RESID 182 (Y): CA 54.006 54.006 55.440 -1.434 RESID 182 (Y): CB 38.983 38.983 39.520 -0.537 RESID 182 (Y): H 7.172 7.172 7.684 -0.512 RESID 183 (P): HA 3.543 3.543 4.356 -0.813 RESID 183 (P): CA 65.350 65.350 64.498 0.852 RESID 183 (P): CB 30.310 30.310 32.492 -2.182 RESID 184 (E): N 117.726 117.726 118.165 -0.439 RESID 184 (E): HA 4.168 4.168 4.149 0.019 RESID 184 (E): C 180.893 180.893 178.339 2.554 RESID 184 (E): CA 59.139 59.139 59.048 0.091 RESID 184 (E): CB 27.376 27.376 27.525 -0.149 RESID 184 (E): H 10.713 10.713 8.953 1.760 RESID 185 (E): N 120.258 120.258 119.439 0.819 RESID 185 (E): HA 4.636 4.636 4.281 0.355 RESID 185 (E): CA 57.698 57.698 59.064 -1.366 RESID 185 (E): CB 28.284 28.284 29.294 -1.010 RESID 185 (E): H 7.568 7.568 7.677 -0.109 RESID 186 (F): N 120.489 120.489 121.515 -1.026 RESID 186 (F): HA 4.425 4.425 4.276 0.149 RESID 186 (F): C 178.754 178.754 177.210 1.544 RESID 186 (F): CA 62.837 62.837 60.303 2.534 RESID 186 (F): CB 39.254 39.254 38.736 0.518 RESID 186 (F): H 8.083 8.083 7.560 0.523 RESID 187 (F): N 119.450 119.450 120.463 -1.013 RESID 187 (F): HA 3.517 3.517 3.740 -0.223 RESID 187 (F): C 175.051 175.051 176.689 -1.638 RESID 187 (F): CA 62.817 62.817 61.583 1.234 RESID 187 (F): CB 39.434 39.434 38.710 0.724 RESID 187 (F): H 9.290 9.290 8.025 1.265 RESID 188 (A): N 120.314 120.314 120.396 -0.082 RESID 188 (A): HA 3.347 3.347 3.492 -0.145 RESID 188 (A): C 178.270 178.270 179.262 -0.992 RESID 188 (A): CA 54.429 54.429 54.825 -0.396 RESID 188 (A): CB 15.422 15.422 17.789 -2.367 RESID 188 (A): H 7.053 7.053 8.380 -1.327 RESID 189 (E): N 117.628 117.628 120.132 -2.504 RESID 189 (E): HA 4.627 4.627 4.288 0.339 RESID 189 (E): C 179.311 179.311 178.679 0.632 RESID 189 (E): CA 58.192 58.192 59.382 -1.190 RESID 189 (E): CB 30.877 30.877 29.709 1.167 RESID 189 (E): H 8.455 8.455 8.457 -0.002 RESID 190 (S): N 116.773 116.773 115.542 1.231 RESID 190 (S): HA 3.719 3.719 4.018 -0.299 RESID 190 (S): C 175.377 175.377 176.308 -0.931 RESID 190 (S): CA 63.539 63.539 61.467 2.072 RESID 190 (S): CB 61.831 61.831 62.732 -0.901 RESID 190 (S): H 8.292 8.292 7.948 0.344 RESID 191 (F): N 123.881 123.881 122.046 1.835 RESID 191 (F): HA 3.490 3.490 4.007 -0.517 RESID 191 (F): C 176.871 176.871 176.605 0.266 RESID 191 (F): CA 61.614 61.614 61.290 0.324 RESID 191 (F): CB 39.331 39.331 38.813 0.518 RESID 191 (F): H 8.204 8.204 8.338 -0.134 RESID 192 (A): N 119.956 119.956 122.255 -2.299 RESID 192 (A): HA 4.044 4.044 4.152 -0.108 RESID 192 (A): C 178.902 178.902 179.578 -0.676 RESID 192 (A): CA 55.939 55.939 55.351 0.588 RESID 192 (A): CB 17.827 17.827 18.044 -0.217 RESID 192 (A): H 7.940 7.940 8.423 -0.483 RESID 193 (Y): N 116.693 116.693 117.610 -0.917 RESID 193 (Y): HA 3.742 3.742 4.217 -0.475 RESID 193 (Y): C 178.863 178.863 177.922 0.941 RESID 193 (Y): CA 61.974 61.974 61.366 0.608 RESID 193 (Y): CB 39.254 39.254 37.963 1.291 RESID 193 (Y): H 8.768 8.768 8.783 -0.015 RESID 194 (Y): N 118.118 118.118 118.722 -0.604 RESID 194 (Y): HA 3.456 3.456 4.057 -0.601 RESID 194 (Y): C 177.842 177.842 175.515 2.327 RESID 194 (Y): CA 61.927 61.927 60.437 1.490 RESID 194 (Y): CB 38.190 38.190 38.808 -0.618 RESID 194 (Y): H 8.578 8.578 8.000 0.578 RESID 195 (Y): N 110.741 110.741 115.275 -4.534 RESID 195 (Y): HA 4.285 4.285 4.283 0.002 RESID 195 (Y): C 176.558 176.558 176.960 -0.402 RESID 195 (Y): CA 60.578 60.578 59.972 0.606 RESID 195 (Y): CB 40.563 40.563 39.427 1.136 RESID 195 (Y): H 7.407 7.407 7.727 -0.320 RESID 196 (L): N 123.204 123.204 119.297 3.907 RESID 196 (L): HA 3.936 3.936 4.146 -0.210 RESID 196 (L): C 175.572 175.572 176.748 -1.176 RESID 196 (L): CA 60.628 60.628 56.912 3.716 RESID 196 (L): CB 39.074 39.074 42.792 -3.718 RESID 196 (L): H 8.020 8.020 8.535 -0.515 RESID 197 (N): N 108.934 108.934 113.170 -4.236 RESID 197 (N): HA 4.531 4.531 4.754 -0.223 RESID 197 (N): C 174.400 174.400 175.326 -0.926 RESID 197 (N): CA 52.724 52.724 51.832 0.892 RESID 197 (N): CB 38.972 38.972 40.008 -1.036 RESID 197 (N): H 7.504 7.504 7.562 -0.058 RESID 198 (Q): N 115.806 115.806 121.945 -6.139 RESID 198 (Q): HA 4.762 4.762 4.142 0.620 RESID 198 (Q): C 177.953 177.953 177.209 0.744 RESID 198 (Q): CA 58.778 58.778 58.780 -0.002 RESID 198 (Q): CB 28.809 28.809 28.482 0.327 RESID 198 (Q): H 8.529 8.529 8.686 -0.157 RESID 199 (D): N 121.708 121.708 118.710 2.998 RESID 199 (D): HA 4.433 4.433 4.395 0.038 RESID 199 (D): C 179.572 179.572 178.221 1.351 RESID 199 (D): CA 57.520 57.520 57.623 -0.103 RESID 199 (D): CB 40.797 40.797 40.642 0.155 RESID 199 (D): H 8.224 8.224 8.088 0.136 RESID 200 (T): N 115.219 115.219 113.284 1.935 RESID 200 (T): HA 3.934 3.934 3.979 -0.045 RESID 200 (T): CA 65.926 65.926 66.397 -0.471 RESID 200 (T): CB 69.726 69.726 68.105 1.621 RESID 200 (T): H 8.976 8.976 8.360 0.616 RESID 201 (N): N 124.674 124.674 122.521 2.153 RESID 201 (N): HA 4.007 4.007 4.670 -0.663 RESID 201 (N): C 176.632 176.632 178.089 -1.457 RESID 201 (N): CA 59.048 59.048 57.329 1.719 RESID 201 (N): CB 39.794 39.794 38.389 1.405 RESID 201 (N): H 8.195 8.195 8.252 -0.057 RESID 202 (S): N 113.621 113.621 116.678 -3.057 RESID 202 (S): HA 4.007 4.007 4.071 -0.064 RESID 202 (S): C 177.153 177.153 176.304 0.849 RESID 202 (S): CA 61.671 61.671 62.147 -0.475 RESID 202 (S): CB 62.751 62.751 63.142 -0.391 RESID 202 (S): H 8.104 8.104 8.524 -0.420 RESID 203 (K): N 123.785 123.785 122.883 0.902 RESID 203 (K): HA 4.076 4.076 4.173 -0.097 RESID 203 (K): C 178.754 178.754 178.538 0.216 RESID 203 (K): CA 59.060 59.060 58.810 0.250 RESID 203 (K): CB 31.962 31.962 32.221 -0.259 RESID 203 (K): H 8.168 8.168 8.087 0.081 RESID 204 (L): N 120.459 120.459 120.814 -0.355 RESID 204 (L): HA 3.857 3.857 4.270 -0.413 RESID 204 (L): C 176.934 176.934 178.631 -1.697 RESID 204 (L): CA 58.546 58.546 58.042 0.504 RESID 204 (L): CB 41.573 41.573 41.439 0.134 RESID 204 (L): H 8.355 8.355 8.555 -0.200 RESID 205 (K): N 117.936 117.936 119.797 -1.861 RESID 205 (K): HA 3.054 3.054 3.920 -0.866 RESID 205 (K): C 177.376 177.376 179.129 -1.753 RESID 205 (K): CA 59.609 59.609 59.355 0.254 RESID 205 (K): CB 32.115 32.115 31.961 0.154 RESID 205 (K): H 7.679 7.679 8.723 -1.044 RESID 206 (S): N 108.602 108.602 114.356 -5.754 RESID 206 (S): HA 4.119 4.119 4.354 -0.235 RESID 206 (S): C 175.683 175.683 175.832 -0.149 RESID 206 (S): CA 60.173 60.173 61.058 -0.885 RESID 206 (S): CB 63.504 63.504 63.486 0.018 RESID 206 (S): H 7.323 7.323 7.867 -0.544 RESID 207 (A): N 121.983 121.983 122.772 -0.789 RESID 207 (A): HA 4.297 4.297 4.352 -0.055 RESID 207 (A): C 178.381 178.381 177.196 1.185 RESID 207 (A): CA 54.467 54.467 53.660 0.807 RESID 207 (A): CB 20.438 20.438 20.297 0.141 RESID 207 (A): H 8.249 8.249 7.963 0.286 RESID 208 (C): N 113.484 113.484 116.434 -2.950 RESID 208 (C): HA 4.547 4.547 5.216 -0.669 RESID 208 (C): C 171.088 171.088 173.318 -2.230 RESID 208 (C): CA 55.009 55.009 56.199 -1.190 RESID 208 (C): CB 28.901 28.901 27.587 1.314 RESID 208 (C): H 8.628 8.628 8.386 0.242 RESID 209 (P): HA 4.338 4.338 4.465 -0.127 RESID 209 (P): CA 65.618 65.618 65.749 -0.131 RESID 209 (P): CB 32.028 32.028 32.066 -0.038 RESID 210 (Q): N 122.597 122.597 117.292 5.305 RESID 210 (Q): HA 4.242 4.242 4.205 0.037 RESID 210 (Q): C 180.502 180.502 178.901 1.601 RESID 210 (Q): CA 59.678 59.678 58.585 1.093 RESID 210 (Q): CB 28.811 28.811 28.074 0.737 RESID 210 (Q): H 11.292 11.292 8.060 3.232 RESID 211 (T): N 125.894 125.894 117.917 7.977 RESID 211 (T): HA 3.715 3.715 4.207 -0.492 RESID 211 (T): CA 68.906 68.906 67.004 1.902 RESID 211 (T): CB 68.001 68.001 68.732 -0.731 RESID 211 (T): H 10.185 10.185 8.901 1.284 RESID 212 (Y): N 122.353 122.353 123.241 -0.888 RESID 212 (Y): HA 3.725 3.725 4.170 -0.445 RESID 212 (Y): C 177.135 177.135 177.576 -0.441 RESID 212 (Y): CA 63.414 63.414 62.226 1.188 RESID 212 (Y): CB 39.344 39.344 38.385 0.959 RESID 212 (Y): H 9.081 9.081 8.396 0.685 RESID 213 (S): N 112.623 112.623 115.153 -2.530 RESID 213 (S): HA 4.318 4.318 4.305 0.013 RESID 213 (S): C 176.260 176.260 176.870 -0.610 RESID 213 (S): CA 61.818 61.818 61.146 0.672 RESID 213 (S): CB 62.752 62.752 63.025 -0.273 RESID 213 (S): H 8.164 8.164 7.999 0.165 RESID 214 (F): N 123.428 123.428 123.176 0.252 RESID 214 (F): HA 4.194 4.194 4.352 -0.158 RESID 214 (F): C 178.195 178.195 176.408 1.787 RESID 214 (F): CA 61.576 61.576 61.568 0.008 RESID 214 (F): CB 39.614 39.614 39.664 -0.050 RESID 214 (F): H 8.374 8.374 8.292 0.082 RESID 215 (L): N 119.958 119.958 119.362 0.596 RESID 215 (L): HA 3.683 3.683 3.803 -0.120 RESID 215 (L): C 179.981 179.981 178.618 1.363 RESID 215 (L): CA 57.697 57.697 57.803 -0.106 RESID 215 (L): CB 40.784 40.784 41.477 -0.693 RESID 215 (L): H 8.444 8.444 8.515 -0.071 RESID 216 (Q): N 121.480 121.480 118.886 2.594 RESID 216 (Q): HA 3.771 3.771 3.934 -0.163 RESID 216 (Q): C 179.051 179.051 177.787 1.264 RESID 216 (Q): CA 59.225 59.225 58.913 0.311 RESID 216 (Q): CB 29.684 29.684 28.226 1.458 RESID 216 (Q): H 8.502 8.502 8.541 -0.039 RESID 217 (N): N 116.472 116.472 118.081 -1.609 RESID 217 (N): HA 4.327 4.327 4.528 -0.201 RESID 217 (N): C 177.562 177.562 176.799 0.763 RESID 217 (N): CA 55.639 55.639 55.010 0.629 RESID 217 (N): CB 38.444 38.444 37.970 0.474 RESID 217 (N): H 8.044 8.044 7.516 0.528 RESID 218 (L): N 121.399 121.399 120.511 0.888 RESID 218 (L): HA 3.842 3.842 3.977 -0.135 RESID 218 (L): C 177.414 177.414 178.440 -1.026 RESID 218 (L): CA 56.948 56.948 57.966 -1.018 RESID 218 (L): CB 42.894 42.894 41.988 0.906 RESID 218 (L): H 7.589 7.589 7.603 -0.014 RESID 219 (A): N 117.806 117.806 120.452 -2.646 RESID 219 (A): HA 3.891 3.891 4.356 -0.465 RESID 219 (A): C 176.409 176.409 178.518 -2.109 RESID 219 (A): CA 52.398 52.398 53.963 -1.565 RESID 219 (A): CB 18.638 18.638 19.231 -0.593 RESID 219 (A): H 6.789 6.789 8.226 -1.437 N HA C CA CB H RESID 30 (T): -0.819 0.040 -0.035 -1.682 0.514 -0.142 RESID 31 (I): 0.917 -0.260 -0.441 2.065 0.809 0.079 RESID 32 (Q): -0.036 -0.104 -0.208 0.021 -0.028 -0.465 RESID 33 (Q): 0.293 0.114 0.055 -0.109 -0.508 0.138 RESID 34 (N): 1.421 -0.117 0.822 -0.379 -1.042 -0.105 RESID 35 (K): 1.435 -0.225 0.883 1.219 -0.932 0.170 RESID 36 (D): 3.285 -0.079 1.889 0.720 -1.245 0.400 RESID 37 (T): 4.641 -0.456 0.213 1.082 -1.412 0.580 RESID 38 (L): -2.374 -0.006 0.756 0.246 -0.073 0.154 RESID 39 (S): 2.726 0.296 -0.217 0.222 -0.332 0.340 RESID 40 (Q): 1.946 0.134 -1.126 -1.623 -0.154 -0.152 RESID 41 (I): 6.534 -0.162 -0.442 2.216 1.204 -0.051 RESID 42 (V): -2.604 0.123 0.367 0.513 -1.742 0.326 RESID 43 (V): 1.893 -0.128 0.493 0.062 -0.481 -0.051 RESID 44 (F): -0.435 -0.204 -1.142 0.927 -1.205 0.168 RESID 45 (P): ----- 0.085 ----- 0.220 -0.700 ----- RESID 46 (T): -1.283 0.123 0.533 -1.296 0.849 -0.148 RESID 47 (G): 0.964 ----- 0.084 -0.074 ----- 0.012 RESID 48 (N): ----- 0.316 ----- -0.278 0.403 ----- RESID 49 (Y): 5.376 -0.131 -1.611 1.080 -0.900 0.450 RESID 50 (D): -3.995 -0.140 -1.522 -0.730 -1.112 -0.033 RESID 51 (K): 3.721 -0.301 -0.019 0.562 -0.052 -0.289 RESID 52 (N): -1.995 -0.085 0.676 -0.267 -0.677 0.152 RESID 53 (E): 2.066 0.165 -0.028 -1.538 -0.888 -0.464 RESID 54 (A): -0.452 0.071 -0.415 -0.171 0.154 -0.074 RESID 55 (N): -2.895 -0.147 0.127 0.239 -0.721 -0.035 RESID 56 (A): 1.073 -0.007 0.820 0.379 -0.338 -0.516 RESID 57 (M): -2.094 0.035 0.421 0.152 1.815 -0.366 RESID 58 (V): 0.138 -0.172 -0.699 0.481 0.014 -0.524 RESID 59 (N): -1.620 -0.249 0.693 -0.392 -0.877 0.069 RESID 60 (R): 0.729 0.043 1.630 1.629 0.662 -0.582 RESID 61 (L): 2.100 -0.500 -0.750 1.402 0.322 -0.037 RESID 62 (A): -5.062 -0.288 -3.268 -1.245 -0.673 -0.352 RESID 63 (N): -1.103 0.025 1.310 -1.331 0.834 -0.473 RESID 64 (I): 2.600 -1.106 -1.581 1.515 -1.273 0.373 RESID 65 (D): ----- -0.463 ----- 2.433 -1.215 -3.030 RESID 66 (G): 1.248 ----- -0.174 1.186 ----- 0.426 RESID 67 (K): -0.461 0.004 1.954 0.362 -0.366 0.756 RESID 68 (Y): -2.704 -0.062 0.398 -0.616 0.103 -0.063 RESID 69 (L): -4.384 -0.117 -0.559 -0.295 0.031 -0.998 RESID 70 (N): -0.355 -0.121 0.491 0.319 -0.294 0.266 RESID 71 (A): -0.901 0.062 0.947 0.139 0.702 -0.237 RESID 72 (L): 1.152 -0.130 -0.305 0.879 -0.996 -0.165 RESID 73 (K): -0.516 0.147 1.000 -0.283 -0.229 -0.287 RESID 74 (Q): 1.925 -0.142 -0.923 -0.097 -0.755 0.149 RESID 75 (N): -0.119 -0.239 -1.111 0.630 0.971 -0.333 RESID 76 (N): 0.819 0.122 -0.455 0.091 -0.193 0.387 RESID 77 (L): -0.702 -0.138 -0.365 0.470 0.705 -0.019 RESID 78 (K): -3.201 0.517 ----- -0.875 -0.843 -0.021 RESID 79 (I): 0.191 -0.302 -0.895 1.743 3.166 -0.568 RESID 80 (K): -1.107 0.071 -0.557 0.230 1.157 -0.461 RESID 81 (L): -1.813 0.177 0.495 -1.780 -0.804 -0.310 RESID 82 (L): -2.841 0.074 1.705 -0.912 -2.416 0.105 RESID 83 (S): 0.625 0.199 0.834 0.193 0.386 0.470 RESID 84 (G): 4.807 ----- -1.357 0.138 ----- -0.233 RESID 85 (K): -4.601 -0.394 1.472 -0.270 1.044 -0.369 RESID 86 (L): -2.560 -0.624 -0.706 1.447 0.349 0.511 RESID 87 (T): -12.909 -0.716 -2.163 -4.051 -0.171 -1.724 RESID 88 (D): -3.472 -0.063 0.995 -0.529 0.080 -0.512 RESID 89 (E): -1.012 -0.162 0.213 -1.028 0.341 -0.627 RESID 90 (K): -0.534 -0.143 0.596 0.182 -0.406 -0.065 RESID 91 (E): -0.897 -0.122 -1.181 0.656 -0.946 1.451 RESID 92 (Y): -1.471 0.256 -0.529 1.000 0.331 -0.460 RESID 93 (A): 1.095 0.065 2.742 0.595 -1.107 -0.043 RESID 94 (Y): 4.004 -0.256 -0.092 2.206 -1.591 0.393 RESID 95 (L): 1.573 -0.409 0.298 0.850 -0.456 -0.265 RESID 96 (K): 0.649 -0.018 0.731 -0.955 0.187 0.082 RESID 97 (G): 9.172 ----- -1.362 1.494 ----- 1.228 RESID 98 (V): 4.630 -0.016 -0.823 -0.416 -0.537 0.639 RESID 99 (V): 4.623 -0.378 -0.981 1.062 -0.383 0.474 RESID 100 (P): ----- -0.490 ----- 0.213 -1.131 ----- RESID 101 (K): -0.062 0.153 0.097 -0.491 -0.648 -0.282 RESID 102 (G): 1.077 ----- 0.284 -0.077 ----- 0.481 RESID 103 (W): -0.504 -0.266 -0.188 0.947 -1.323 0.127 RESID 104 (E): 3.320 0.038 -0.620 0.541 -1.780 1.503 RESID 105 (G): ----- ----- ----- -0.853 ----- ----- RESID 106 (T): -2.912 -0.087 0.747 2.227 2.108 0.514 RESID 107 (G): -0.032 ----- -1.098 -0.363 ----- 0.429 RESID 108 (K): -0.205 -0.131 0.473 0.510 0.703 -0.166 RESID 109 (T): -2.310 -0.221 0.369 -0.308 0.971 0.403 RESID 110 (W): -3.055 -0.171 -1.291 -0.251 0.853 0.360 RESID 111 (D): -4.172 -0.113 ----- -0.710 0.238 -0.412 RESID 112 (D): -1.881 -0.467 0.179 1.428 0.702 -0.081 RESID 113 (V): 4.237 0.003 0.939 0.371 -1.055 -0.159 RESID 114 (P): ----- -0.600 ----- 0.222 -0.515 ----- RESID 115 (G): -1.141 ----- ----- 0.850 ----- -0.650 RESID 116 (L): 5.250 -0.648 ----- 1.613 1.021 -0.150 RESID 117 (G): 6.913 ----- ----- 0.160 ----- -0.233 RESID 118 (G): 0.167 ----- ----- 0.141 ----- -0.842 RESID 119 (S): 3.437 ----- ----- 0.170 -0.046 0.274 RESID 120 (T): -3.820 -0.096 ----- -1.829 -0.953 0.148 RESID 121 (V): 0.730 0.283 ----- 1.322 1.926 -0.159 RESID 122 (A): 1.437 0.021 ----- 0.520 -0.482 0.204 RESID 123 (L): -3.521 0.152 0.444 -1.731 0.087 -0.591 RESID 124 (R): -3.271 -0.455 -0.193 4.424 0.759 0.541 RESID 125 (I): -1.252 0.197 1.237 0.030 1.053 0.001 RESID 126 (G): 1.107 ----- 1.359 -0.710 ----- -0.309 RESID 127 (F): 2.354 -0.241 -2.799 0.904 -1.910 0.025 RESID 128 (S): 0.017 0.040 ----- 5.022 0.892 0.342 RESID 129 (N): -3.311 -0.081 -1.984 -0.689 -0.428 0.662 RESID 130 (K): -5.988 -0.068 -0.271 0.584 1.326 -1.014 RESID 131 (G): 0.138 ----- 0.989 -0.549 ----- -0.410 RESID 132 (K): 2.866 0.148 -1.576 -1.287 -3.278 0.087 RESID 133 (G): -3.097 ----- -0.393 0.040 ----- -0.334 RESID 134 (H): -0.243 -0.138 -0.099 0.390 1.587 -0.100 RESID 135 (D): -0.530 0.405 ----- -0.188 1.814 0.383 RESID 136 (A): 10.867 0.309 ----- 0.425 0.338 4.226 RESID 137 (I): 3.231 -0.078 ----- -1.526 -0.350 2.507 RESID 138 (N): -1.995 -0.062 -0.120 1.736 2.697 -1.054 RESID 139 (L): 2.121 -0.887 ----- 2.394 2.093 0.707 RESID 140 (E): -3.211 0.122 ----- -1.009 -0.391 1.921 RESID 141 (L): 4.374 0.017 -1.105 1.370 0.157 0.560 RESID 142 (H): -2.805 -0.059 ----- -0.022 -1.180 -0.510 RESID 143 (E): -4.415 0.582 ----- -0.382 -0.238 0.644 RESID 144 (T): -1.215 -0.200 ----- 1.161 -1.673 -0.250 RESID 145 (A): 0.634 -0.964 0.248 0.747 1.981 -0.627 RESID 146 (H): -3.158 0.577 ----- 1.002 -0.224 -1.006 RESID 147 (A): -0.095 0.530 ----- -0.345 -0.423 -0.330 RESID 148 (I): 0.028 -0.204 ----- 0.147 0.440 0.024 RESID 149 (D): -1.422 -0.066 -1.722 -0.566 1.527 0.412 RESID 150 (H): -4.267 -0.108 -1.818 1.794 -0.139 0.222 RESID 151 (I): -4.886 -0.355 -1.037 -1.511 -0.158 0.372 RESID 152 (V): -2.067 0.023 -0.128 -1.218 -0.114 -0.434 RESID 153 (L): -3.423 0.090 0.405 -1.589 1.248 -0.137 RESID 154 (N): -0.561 -0.183 -0.288 -0.030 0.993 -0.301 RESID 155 (D): -1.686 -0.611 0.357 -0.040 -1.465 0.623 RESID 156 (I): 2.210 0.370 1.059 0.491 -0.312 -1.453 RESID 157 (S): 6.638 0.130 1.832 -0.346 -1.758 1.282 RESID 158 (K): -3.070 0.044 -0.094 -1.855 -0.200 -0.178 RESID 159 (S): -1.272 -0.213 -0.104 0.199 1.766 0.204 RESID 160 (A): -4.611 -0.001 ----- 0.243 -0.507 0.059 RESID 161 (Q): -1.864 -0.074 0.300 0.544 -0.031 0.192 RESID 162 (F): -3.173 -0.042 -0.009 1.165 0.346 0.063 RESID 163 (K): -0.627 -0.034 0.048 0.892 -0.961 0.241 RESID 164 (Q): -1.120 0.055 -0.459 -0.402 -0.161 -0.585 RESID 165 (I): 1.805 -0.354 0.360 1.274 0.224 -0.392 RESID 166 (F): -0.451 -0.085 0.581 0.203 0.577 0.265 RESID 167 (A): 2.827 -0.179 0.653 0.448 -0.075 0.086 RESID 168 (K): -2.152 0.019 0.874 -0.616 0.774 -0.452 RESID 169 (E): 1.547 -0.364 -0.862 1.446 -0.430 -0.019 RESID 170 (G): -3.017 ----- -0.922 -0.922 ----- 0.005 RESID 171 (R): 1.266 -0.257 2.399 0.606 -0.770 -0.302 RESID 172 (S): -1.457 -0.022 -1.565 -1.253 0.760 0.162 RESID 173 (L): 7.006 -0.224 0.847 -0.632 1.784 1.302 RESID 174 (G): -2.462 ----- -1.334 -1.144 ----- -0.441 RESID 175 (N): 1.048 -0.030 ----- -1.319 -0.094 -0.017 RESID 176 (V): 0.215 -0.463 0.805 1.929 -0.062 -0.022 RESID 177 (N): 0.220 -0.020 -1.924 -1.006 -0.066 0.456 RESID 178 (Y): -0.222 0.201 ----- -0.751 0.580 -0.008 RESID 179 (L): 0.615 -0.338 ----- 0.843 -0.085 -0.075 RESID 180 (G): -11.910 ----- ----- -0.121 ----- -1.354 RESID 181 (V): -3.352 0.006 0.028 -0.493 1.093 -0.774 RESID 182 (Y): 3.934 0.184 -0.114 -1.434 -0.537 -0.512 RESID 183 (P): ----- -0.813 ----- 0.852 -2.182 ----- RESID 184 (E): -0.439 0.019 2.554 0.091 -0.149 1.760 RESID 185 (E): 0.819 0.355 ----- -1.366 -1.010 -0.109 RESID 186 (F): -1.026 0.149 1.544 2.534 0.518 0.523 RESID 187 (F): -1.013 -0.223 -1.638 1.234 0.724 1.265 RESID 188 (A): -0.082 -0.145 -0.992 -0.396 -2.367 -1.327 RESID 189 (E): -2.504 0.339 0.632 -1.190 1.167 -0.002 RESID 190 (S): 1.231 -0.299 -0.931 2.072 -0.901 0.344 RESID 191 (F): 1.835 -0.517 0.266 0.324 0.518 -0.134 RESID 192 (A): -2.299 -0.108 -0.676 0.588 -0.217 -0.483 RESID 193 (Y): -0.917 -0.475 0.941 0.608 1.291 -0.015 RESID 194 (Y): -0.604 -0.601 2.327 1.490 -0.618 0.578 RESID 195 (Y): -4.534 0.002 -0.402 0.606 1.136 -0.320 RESID 196 (L): 3.907 -0.210 -1.176 3.716 -3.718 -0.515 RESID 197 (N): -4.236 -0.223 -0.926 0.892 -1.036 -0.058 RESID 198 (Q): -6.139 0.620 0.744 -0.002 0.327 -0.157 RESID 199 (D): 2.998 0.038 1.351 -0.103 0.155 0.136 RESID 200 (T): 1.935 -0.045 ----- -0.471 1.621 0.616 RESID 201 (N): 2.153 -0.663 -1.457 1.719 1.405 -0.057 RESID 202 (S): -3.057 -0.064 0.849 -0.475 -0.391 -0.420 RESID 203 (K): 0.902 -0.097 0.216 0.250 -0.259 0.081 RESID 204 (L): -0.355 -0.413 -1.697 0.504 0.134 -0.200 RESID 205 (K): -1.861 -0.866 -1.753 0.254 0.154 -1.044 RESID 206 (S): -5.754 -0.235 -0.149 -0.885 0.018 -0.544 RESID 207 (A): -0.789 -0.055 1.185 0.807 0.141 0.286 RESID 208 (C): -2.950 -0.669 -2.230 -1.190 1.314 0.242 RESID 209 (P): ----- -0.127 ----- -0.131 -0.038 ----- RESID 210 (Q): 5.305 0.037 1.601 1.093 0.737 3.232 RESID 211 (T): 7.977 -0.492 ----- 1.902 -0.731 1.284 RESID 212 (Y): -0.888 -0.445 -0.441 1.188 0.959 0.685 RESID 213 (S): -2.530 0.013 -0.610 0.672 -0.273 0.165 RESID 214 (F): 0.252 -0.158 1.787 0.008 -0.050 0.082 RESID 215 (L): 0.596 -0.120 1.363 -0.106 -0.693 -0.071 RESID 216 (Q): 2.594 -0.163 1.264 0.311 1.458 -0.039 RESID 217 (N): -1.609 -0.201 0.763 0.629 0.474 0.528 RESID 218 (L): 0.888 -0.135 -1.026 -1.018 0.906 -0.014 RESID 219 (A): -2.646 -0.465 -2.109 -1.565 -0.593 -1.437 DATA CS_STAT_INFO N RMS: 3.200 ppm Count: 183 Average Difference: 0.214 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 205 Average Difference: 0.083 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 153 Average Difference: 0.044 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 191 Average Difference: -0.202 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 175 Average Difference: 0.024 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 184 Average Difference: -0.034 +/- 0.737 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 118.229 -1.843 RESID 29 (T): HA 4.221 4.221 4.150 0.071 RESID 29 (T): C 176.111 176.111 176.120 -0.009 RESID 29 (T): CA 64.034 64.034 65.772 -1.738 RESID 29 (T): CB 68.958 68.958 68.566 0.392 RESID 29 (T): H 8.428 8.428 7.930 0.498 RESID 30 (T): N 116.312 116.312 117.085 -0.773 RESID 30 (T): HA 4.111 4.111 4.040 0.071 RESID 30 (T): C 175.925 175.925 176.143 -0.218 RESID 30 (T): CA 64.324 64.324 66.545 -2.221 RESID 30 (T): CB 69.180 69.180 68.655 0.525 RESID 30 (T): H 8.171 8.171 8.358 -0.187 RESID 31 (I): N 121.502 121.502 121.575 -0.073 RESID 31 (I): HA 3.796 3.796 4.019 -0.223 RESID 31 (I): C 177.823 177.823 178.240 -0.417 RESID 31 (I): CA 64.297 64.297 61.881 2.416 RESID 31 (I): CB 37.118 37.118 36.445 0.673 RESID 31 (I): H 7.928 7.928 7.666 0.262 RESID 32 (Q): N 119.789 119.789 119.228 0.561 RESID 32 (Q): HA 3.868 3.868 3.914 -0.046 RESID 32 (Q): C 178.493 178.493 178.823 -0.330 RESID 32 (Q): CA 59.085 59.085 59.601 -0.516 RESID 32 (Q): CB 28.306 28.306 28.572 -0.266 RESID 32 (Q): H 8.089 8.089 8.481 -0.392 RESID 33 (Q): N 119.307 119.307 118.846 0.461 RESID 33 (Q): HA 4.114 4.114 4.066 0.048 RESID 33 (Q): C 178.697 178.697 178.384 0.313 RESID 33 (Q): CA 58.895 58.895 58.631 0.264 RESID 33 (Q): CB 28.105 28.105 28.369 -0.264 RESID 33 (Q): H 8.137 8.137 8.423 -0.286 RESID 34 (N): N 119.981 119.981 120.216 -0.235 RESID 34 (N): HA 4.362 4.362 4.519 -0.157 RESID 34 (N): C 178.325 178.325 177.613 0.712 RESID 34 (N): CA 55.425 55.425 55.993 -0.568 RESID 34 (N): CB 36.977 36.977 38.093 -1.116 RESID 34 (N): H 8.415 8.415 8.098 0.317 RESID 35 (K): N 121.518 121.518 120.136 1.382 RESID 35 (K): HA 3.832 3.832 4.074 -0.242 RESID 35 (K): C 179.349 179.349 178.551 0.798 RESID 35 (K): CA 60.893 60.893 59.623 1.270 RESID 35 (K): CB 31.599 31.599 32.518 -0.919 RESID 35 (K): H 8.702 8.702 8.505 0.197 RESID 36 (D): N 122.322 122.322 118.848 3.474 RESID 36 (D): HA 4.446 4.446 4.498 -0.052 RESID 36 (D): C 180.130 180.130 178.101 2.029 RESID 36 (D): CA 57.748 57.748 57.109 0.639 RESID 36 (D): CB 39.817 39.817 40.948 -1.131 RESID 36 (D): H 8.175 8.175 7.893 0.282 RESID 37 (T): N 121.354 121.354 115.707 5.647 RESID 37 (T): HA 3.843 3.843 4.248 -0.405 RESID 37 (T): C 176.949 176.949 176.874 0.075 RESID 37 (T): CA 67.086 67.086 66.294 0.792 RESID 37 (T): CB 67.656 67.656 69.012 -1.356 RESID 37 (T): H 8.507 8.507 8.059 0.448 RESID 38 (L): N 119.940 119.940 122.314 -2.374 RESID 38 (L): HA 3.948 3.948 3.989 -0.041 RESID 38 (L): C 178.790 178.790 178.207 0.583 RESID 38 (L): CA 58.147 58.147 58.119 0.028 RESID 38 (L): CB 41.414 41.414 41.267 0.147 RESID 38 (L): H 8.688 8.688 8.655 0.033 RESID 39 (S): N 116.718 116.718 112.568 4.150 RESID 39 (S): HA 4.404 4.404 4.218 0.186 RESID 39 (S): C 175.739 175.739 175.811 -0.072 RESID 39 (S): CA 61.659 61.659 60.264 1.395 RESID 39 (S): CB 62.751 62.751 63.064 -0.313 RESID 39 (S): H 8.220 8.220 7.776 0.444 RESID 40 (Q): N 118.085 118.085 117.021 1.064 RESID 40 (Q): HA 4.420 4.420 4.369 0.051 RESID 40 (Q): C 175.776 175.776 176.512 -0.736 RESID 40 (Q): CA 55.942 55.942 57.507 -1.565 RESID 40 (Q): CB 29.351 29.351 29.750 -0.399 RESID 40 (Q): H 7.492 7.492 7.654 -0.162 RESID 41 (I): N 115.794 115.794 108.373 7.421 RESID 41 (I): HA 4.332 4.332 4.491 -0.159 RESID 41 (I): C 174.455 174.455 174.943 -0.488 RESID 41 (I): CA 62.334 62.334 60.618 1.716 RESID 41 (I): CB 41.413 41.413 40.481 0.932 RESID 41 (I): H 7.520 7.520 7.694 -0.174 RESID 42 (V): N 120.293 120.293 123.335 -3.042 RESID 42 (V): HA 4.476 4.476 4.553 -0.077 RESID 42 (V): C 175.683 175.683 175.614 0.069 RESID 42 (V): CA 62.351 62.351 61.549 0.802 RESID 42 (V): CB 31.716 31.716 33.149 -1.433 RESID 42 (V): H 8.052 8.052 7.891 0.161 RESID 43 (V): N 129.863 129.863 122.559 7.304 RESID 43 (V): HA 4.146 4.146 4.507 -0.361 RESID 43 (V): C 174.995 174.995 173.363 1.632 RESID 43 (V): CA 61.044 61.044 59.417 1.627 RESID 43 (V): CB 33.869 33.869 34.238 -0.369 RESID 43 (V): H 8.865 8.865 8.544 0.321 RESID 44 (F): N 126.292 126.292 123.295 2.997 RESID 44 (F): HA 4.420 4.420 4.774 -0.354 RESID 44 (F): C 173.376 173.376 174.299 -0.923 RESID 44 (F): CA 56.797 56.797 54.748 2.049 RESID 44 (F): CB 37.723 37.723 39.230 -1.507 RESID 44 (F): H 8.624 8.624 8.437 0.187 RESID 45 (P): HA 4.592 4.592 4.417 0.175 RESID 45 (P): CA 62.577 62.577 62.968 -0.391 RESID 45 (P): CB 31.511 31.511 31.952 -0.441 RESID 46 (T): N 110.574 110.574 114.497 -3.923 RESID 46 (T): HA 4.366 4.366 4.264 0.102 RESID 46 (T): C 175.620 175.620 175.579 0.041 RESID 46 (T): CA 62.019 62.019 63.206 -1.187 RESID 46 (T): CB 69.784 69.784 68.916 0.868 RESID 46 (T): H 8.258 8.258 8.424 -0.166 RESID 47 (G): N 110.375 110.375 109.615 0.760 RESID 47 (G): C 173.358 173.358 173.594 -0.236 RESID 47 (G): CA 44.476 44.476 44.362 0.114 RESID 47 (G): H 8.077 8.077 7.842 0.235 RESID 48 (N): HA 4.680 4.680 4.725 -0.045 RESID 48 (N): CA 53.740 53.740 53.778 -0.037 RESID 48 (N): CB 38.528 38.528 38.862 -0.334 RESID 49 (Y): N 118.289 118.289 117.857 0.432 RESID 49 (Y): HA 4.698 4.698 4.787 -0.089 RESID 49 (Y): C 172.874 172.874 174.057 -1.183 RESID 49 (Y): CA 55.897 55.897 55.755 0.142 RESID 49 (Y): CB 39.307 39.307 40.029 -0.722 RESID 49 (Y): H 7.747 7.747 7.675 0.072 RESID 50 (D): N 118.670 118.670 123.629 -4.959 RESID 50 (D): HA 4.497 4.497 4.617 -0.120 RESID 50 (D): C 175.479 175.479 177.033 -1.554 RESID 50 (D): CA 53.106 53.106 54.529 -1.423 RESID 50 (D): CB 39.654 39.654 39.987 -0.333 RESID 50 (D): H 8.869 8.869 9.018 -0.149 RESID 51 (K): N 128.533 128.533 123.465 5.068 RESID 51 (K): HA 3.870 3.870 3.790 0.080 RESID 51 (K): C 178.623 178.623 178.035 0.588 RESID 51 (K): CA 59.363 59.363 59.203 0.160 RESID 51 (K): CB 32.232 32.232 31.659 0.573 RESID 51 (K): H 7.997 7.997 7.677 0.320 RESID 52 (N): N 117.129 117.129 116.002 1.127 RESID 52 (N): HA 4.441 4.441 4.575 -0.134 RESID 52 (N): C 178.325 178.325 177.532 0.793 RESID 52 (N): CA 56.257 56.257 55.673 0.584 RESID 52 (N): CB 37.753 37.753 37.868 -0.116 RESID 52 (N): H 8.194 8.194 8.521 -0.327 RESID 53 (E): N 123.137 123.137 120.123 3.014 RESID 53 (E): HA 4.392 4.392 4.317 0.075 RESID 53 (E): C 178.437 178.437 178.046 0.391 RESID 53 (E): CA 57.385 57.385 58.850 -1.465 RESID 53 (E): CB 28.631 28.631 29.923 -1.292 RESID 53 (E): H 8.005 8.005 7.937 0.068 RESID 54 (A): N 121.708 121.708 123.187 -1.479 RESID 54 (A): HA 4.164 4.164 4.279 -0.115 RESID 54 (A): C 179.080 179.080 179.481 -0.401 RESID 54 (A): CA 55.653 55.653 54.954 0.699 RESID 54 (A): CB 18.717 18.717 18.973 -0.256 RESID 54 (A): H 8.428 8.428 7.759 0.669 RESID 55 (N): N 114.227 114.227 117.905 -3.678 RESID 55 (N): HA 4.483 4.483 4.510 -0.027 RESID 55 (N): C 177.637 177.637 177.177 0.460 RESID 55 (N): CA 55.932 55.932 56.136 -0.204 RESID 55 (N): CB 37.830 37.830 38.051 -0.221 RESID 55 (N): H 8.259 8.259 8.474 -0.215 RESID 56 (A): N 124.291 124.291 122.389 1.902 RESID 56 (A): HA 4.142 4.142 4.081 0.061 RESID 56 (A): C 180.223 180.223 179.984 0.239 RESID 56 (A): CA 55.383 55.383 54.959 0.424 RESID 56 (A): CB 17.921 17.921 18.338 -0.417 RESID 56 (A): H 7.923 7.923 7.695 0.228 RESID 57 (M): N 117.868 117.868 118.546 -0.678 RESID 57 (M): HA 4.149 4.149 4.013 0.136 RESID 57 (M): C 178.623 178.623 178.649 -0.026 RESID 57 (M): CA 59.273 59.273 59.956 -0.683 RESID 57 (M): CB 34.742 34.742 32.788 1.954 RESID 57 (M): H 7.947 7.947 8.154 -0.207 RESID 58 (V): N 118.931 118.931 118.414 0.517 RESID 58 (V): HA 3.387 3.387 3.725 -0.338 RESID 58 (V): C 177.265 177.265 178.112 -0.847 RESID 58 (V): CA 67.555 67.555 66.603 0.952 RESID 58 (V): CB 31.151 31.151 31.408 -0.257 RESID 58 (V): H 7.757 7.757 8.307 -0.550 RESID 59 (N): N 117.092 117.092 118.569 -1.477 RESID 59 (N): HA 4.215 4.215 4.491 -0.276 RESID 59 (N): C 178.139 178.139 177.377 0.762 RESID 59 (N): CA 56.197 56.197 56.468 -0.271 RESID 59 (N): CB 37.813 37.813 38.744 -0.931 RESID 59 (N): H 8.290 8.290 8.664 -0.374 RESID 60 (R): N 119.679 119.679 119.315 0.364 RESID 60 (R): HA 4.103 4.103 4.076 0.027 RESID 60 (R): C 179.734 179.734 178.040 1.694 RESID 60 (R): CA 60.789 60.789 59.018 1.771 RESID 60 (R): CB 30.898 30.898 30.260 0.638 RESID 60 (R): H 7.739 7.739 7.993 -0.254 RESID 61 (L): N 119.644 119.644 118.208 1.436 RESID 61 (L): HA 3.842 3.842 4.154 -0.312 RESID 61 (L): C 177.786 177.786 178.371 -0.585 RESID 61 (L): CA 57.799 57.799 56.623 1.176 RESID 61 (L): CB 42.585 42.585 42.068 0.517 RESID 61 (L): H 8.027 8.027 8.068 -0.041 RESID 62 (A): N 117.508 117.508 120.730 -3.222 RESID 62 (A): HA 3.775 3.775 4.075 -0.300 RESID 62 (A): C 175.981 175.981 179.354 -3.373 RESID 62 (A): CA 53.466 53.466 54.369 -0.903 RESID 62 (A): CB 17.557 17.557 18.586 -1.029 RESID 62 (A): H 7.817 7.817 8.058 -0.241 RESID 63 (N): N 114.803 114.803 117.441 -2.638 RESID 63 (N): HA 4.596 4.596 4.608 -0.012 RESID 63 (N): C 177.060 177.060 174.411 2.649 RESID 63 (N): CA 53.748 53.748 54.696 -0.948 RESID 63 (N): CB 39.344 39.344 37.809 1.536 RESID 63 (N): H 7.384 7.384 7.944 -0.560 RESID 64 (I): N 119.980 119.980 118.417 1.563 RESID 64 (I): HA 2.389 2.389 3.463 -1.074 RESID 64 (I): C 173.581 173.581 174.608 -1.027 RESID 64 (I): CA 63.025 63.025 60.881 2.144 RESID 64 (I): CB 37.345 37.345 38.937 -1.592 RESID 64 (I): H 7.580 7.580 7.496 0.084 RESID 65 (D): HA 4.267 4.267 4.767 -0.500 RESID 65 (D): CA 56.260 56.260 53.916 2.344 RESID 65 (D): CB 43.035 43.035 44.486 -1.451 RESID 65 (D): H 5.020 5.020 8.088 -3.068 RESID 66 (G): N 113.164 113.164 111.285 1.879 RESID 66 (G): C 175.423 175.423 175.639 -0.216 RESID 66 (G): CA 48.067 48.067 46.962 1.105 RESID 66 (G): H 9.138 9.138 8.736 0.402 RESID 67 (K): N 120.670 120.670 121.651 -0.981 RESID 67 (K): HA 3.974 3.974 3.881 0.093 RESID 67 (K): C 180.391 180.391 178.478 1.913 RESID 67 (K): CA 59.498 59.498 58.874 0.624 RESID 67 (K): CB 31.691 31.691 31.869 -0.178 RESID 67 (K): H 9.108 9.108 8.270 0.838 RESID 68 (Y): N 116.278 116.278 118.135 -1.857 RESID 68 (Y): HA 4.422 4.422 4.474 -0.052 RESID 68 (Y): C 178.288 178.288 177.783 0.505 RESID 68 (Y): CA 58.553 58.553 59.992 -1.439 RESID 68 (Y): CB 38.083 38.083 38.626 -0.543 RESID 68 (Y): H 7.214 7.214 7.351 -0.137 RESID 69 (L): N 116.701 116.701 121.392 -4.691 RESID 69 (L): HA 3.806 3.806 3.922 -0.116 RESID 69 (L): C 178.344 178.344 178.867 -0.523 RESID 69 (L): CA 58.003 58.003 58.434 -0.431 RESID 69 (L): CB 41.414 41.414 41.377 0.037 RESID 69 (L): H 7.111 7.111 8.063 -0.952 RESID 70 (N): N 116.788 116.788 117.100 -0.312 RESID 70 (N): HA 4.221 4.221 4.347 -0.126 RESID 70 (N): C 177.432 177.432 177.354 0.078 RESID 70 (N): CA 56.482 56.482 56.985 -0.503 RESID 70 (N): CB 37.925 37.925 38.488 -0.563 RESID 70 (N): H 8.900 8.900 8.747 0.153 RESID 71 (A): N 121.526 121.526 123.463 -1.937 RESID 71 (A): HA 4.234 4.234 4.183 0.051 RESID 71 (A): C 180.837 180.837 179.629 1.208 RESID 71 (A): CA 54.952 54.952 54.713 0.239 RESID 71 (A): CB 19.362 19.362 18.750 0.612 RESID 71 (A): H 7.214 7.214 7.382 -0.168 RESID 72 (L): N 120.223 120.223 118.883 1.340 RESID 72 (L): HA 3.786 3.786 3.908 -0.122 RESID 72 (L): C 178.474 178.474 178.815 -0.341 RESID 72 (L): CA 58.426 58.426 57.614 0.812 RESID 72 (L): CB 40.610 40.610 41.591 -0.981 RESID 72 (L): H 8.165 8.165 8.307 -0.142 RESID 73 (K): N 119.642 119.642 120.094 -0.452 RESID 73 (K): HA 4.067 4.067 3.964 0.103 RESID 73 (K): C 180.651 180.651 179.583 1.068 RESID 73 (K): CA 59.408 59.408 59.465 -0.057 RESID 73 (K): CB 32.025 32.025 32.118 -0.093 RESID 73 (K): H 7.828 7.828 8.133 -0.305 RESID 74 (Q): N 120.131 120.131 117.960 2.171 RESID 74 (Q): HA 3.999 3.999 4.177 -0.178 RESID 74 (Q): C 176.688 176.688 177.064 -0.376 RESID 74 (Q): CA 58.477 58.477 58.117 0.360 RESID 74 (Q): CB 28.201 28.201 28.671 -0.469 RESID 74 (Q): H 8.422 8.422 8.148 0.274 RESID 75 (N): N 114.522 114.522 115.372 -0.850 RESID 75 (N): HA 4.568 4.568 4.802 -0.234 RESID 75 (N): C 173.190 173.190 174.310 -1.120 RESID 75 (N): CA 54.040 54.040 53.226 0.814 RESID 75 (N): CB 39.974 39.974 38.972 1.002 RESID 75 (N): H 7.323 7.323 7.419 -0.096 RESID 76 (N): N 115.310 115.310 115.745 -0.435 RESID 76 (N): HA 4.378 4.378 4.351 0.027 RESID 76 (N): C 173.469 173.469 174.265 -0.796 RESID 76 (N): CA 54.302 54.302 54.031 0.271 RESID 76 (N): CB 36.823 36.823 36.902 -0.079 RESID 76 (N): H 8.114 8.114 8.011 0.103 RESID 77 (L): N 120.098 120.098 121.964 -1.866 RESID 77 (L): HA 4.237 4.237 4.235 0.002 RESID 77 (L): C 175.721 175.721 175.986 -0.265 RESID 77 (L): CA 55.099 55.099 54.455 0.644 RESID 77 (L): CB 42.045 42.045 40.526 1.519 RESID 77 (L): H 7.592 7.592 7.786 -0.194 RESID 78 (K): N 122.536 122.536 124.729 -2.193 RESID 78 (K): HA 5.144 5.144 4.445 0.699 RESID 78 (K): CA 52.881 52.881 56.347 -3.466 RESID 78 (K): CB 33.427 33.427 33.400 0.027 RESID 78 (K): H 8.044 8.044 7.805 0.239 RESID 79 (I): N 122.630 122.630 122.763 -0.133 RESID 79 (I): HA 4.228 4.228 4.566 -0.338 RESID 79 (I): C 174.139 174.139 175.001 -0.862 RESID 79 (I): CA 60.255 60.255 58.431 1.824 RESID 79 (I): CB 39.561 39.561 37.611 1.950 RESID 79 (I): H 8.163 8.163 8.370 -0.207 RESID 80 (K): N 127.357 127.357 127.511 -0.154 RESID 80 (K): HA 4.471 4.471 4.580 -0.109 RESID 80 (K): C 174.530 174.530 174.753 -0.223 RESID 80 (K): CA 55.821 55.821 54.953 0.868 RESID 80 (K): CB 33.978 33.978 33.913 0.065 RESID 80 (K): H 8.610 8.610 9.003 -0.393 RESID 81 (L): N 124.666 124.666 126.795 -2.129 RESID 81 (L): HA 5.037 5.037 4.910 0.127 RESID 81 (L): C 175.944 175.944 175.308 0.636 RESID 81 (L): CA 53.106 53.106 54.445 -1.339 RESID 81 (L): CB 41.533 41.533 42.639 -1.106 RESID 81 (L): H 8.209 8.209 8.204 0.005 RESID 82 (L): N 120.621 120.621 118.941 1.680 RESID 82 (L): HA 4.715 4.715 4.828 -0.113 RESID 82 (L): C 177.786 177.786 176.325 1.461 RESID 82 (L): CA 53.241 53.241 53.738 -0.497 RESID 82 (L): CB 43.935 43.935 45.006 -1.071 RESID 82 (L): H 9.014 9.014 8.815 0.199 RESID 83 (S): N 115.904 115.904 115.582 0.322 RESID 83 (S): HA 4.679 4.679 4.547 0.132 RESID 83 (S): C 174.827 174.827 174.085 0.742 RESID 83 (S): CA 57.899 57.899 58.155 -0.256 RESID 83 (S): CB 64.191 64.191 63.708 0.483 RESID 83 (S): H 9.197 9.197 8.696 0.501 RESID 84 (G): N 112.888 112.888 108.361 4.527 RESID 84 (G): C 171.888 171.888 173.389 -1.501 RESID 84 (G): CA 44.193 44.193 43.380 0.813 RESID 84 (G): H 7.442 7.442 7.707 -0.265 RESID 85 (K): N 115.351 115.351 119.915 -4.564 RESID 85 (K): HA 3.856 3.856 4.407 -0.551 RESID 85 (K): C 179.758 179.758 178.380 1.378 RESID 85 (K): CA 56.482 56.482 56.059 0.422 RESID 85 (K): CB 33.762 33.762 33.124 0.638 RESID 85 (K): H 8.114 8.114 8.291 -0.177 RESID 86 (L): N 124.335 124.335 124.681 -0.346 RESID 86 (L): HA 3.626 3.626 4.194 -0.568 RESID 86 (L): C 177.488 177.488 178.245 -0.757 RESID 86 (L): CA 58.958 58.958 58.394 0.564 RESID 86 (L): CB 42.734 42.734 42.249 0.485 RESID 86 (L): H 9.287 9.287 8.689 0.598 RESID 87 (T): N 97.035 97.035 110.981 -13.946 RESID 87 (T): HA 3.598 3.598 4.269 -0.671 RESID 87 (T): C 173.748 173.748 175.692 -1.944 RESID 87 (T): CA 61.061 61.061 64.968 -3.907 RESID 87 (T): CB 67.683 67.683 68.195 -0.512 RESID 87 (T): H 6.446 6.446 8.383 -1.937 RESID 88 (D): N 117.919 117.919 120.388 -2.469 RESID 88 (D): HA 4.592 4.592 4.723 -0.131 RESID 88 (D): C 177.302 177.302 176.161 1.141 RESID 88 (D): CA 54.900 54.900 54.472 0.428 RESID 88 (D): CB 40.967 40.967 41.653 -0.686 RESID 88 (D): H 7.095 7.095 7.614 -0.519 RESID 89 (E): N 119.162 119.162 120.681 -1.519 RESID 89 (E): HA 4.219 4.219 4.472 -0.253 RESID 89 (E): C 177.823 177.823 176.945 0.878 RESID 89 (E): CA 54.778 54.778 55.290 -0.512 RESID 89 (E): CB 30.067 30.067 30.842 -0.775 RESID 89 (E): H 7.323 7.323 7.795 -0.472 RESID 90 (K): N 124.490 124.490 122.878 1.612 RESID 90 (K): HA 3.852 3.852 3.922 -0.070 RESID 90 (K): C 178.958 178.958 178.725 0.233 RESID 90 (K): CA 59.858 59.858 60.110 -0.252 RESID 90 (K): CB 32.052 32.052 32.485 -0.433 RESID 90 (K): H 8.730 8.730 8.632 0.098 RESID 91 (E): N 117.474 117.474 120.064 -2.590 RESID 91 (E): HA 3.956 3.956 3.984 -0.028 RESID 91 (E): C 176.018 176.018 178.571 -2.553 RESID 91 (E): CA 58.373 58.373 58.443 -0.070 RESID 91 (E): CB 27.805 27.805 28.899 -1.094 RESID 91 (E): H 10.010 10.010 8.623 1.387 RESID 92 (Y): N 115.412 115.412 117.236 -1.824 RESID 92 (Y): HA 4.733 4.733 4.302 0.431 RESID 92 (Y): C 175.628 175.628 176.380 -0.752 RESID 92 (Y): CA 55.909 55.909 55.917 -0.008 RESID 92 (Y): CB 38.011 38.011 36.370 1.641 RESID 92 (Y): H 7.211 7.211 7.563 -0.352 RESID 93 (A): N 124.948 124.948 123.499 1.449 RESID 93 (A): HA 4.146 4.146 4.194 -0.048 RESID 93 (A): C 180.130 180.130 177.701 2.429 RESID 93 (A): CA 55.087 55.087 54.130 0.957 RESID 93 (A): CB 17.737 17.737 18.316 -0.579 RESID 93 (A): H 7.385 7.385 7.574 -0.189 RESID 94 (Y): N 115.280 115.280 113.357 1.923 RESID 94 (Y): HA 4.311 4.311 4.566 -0.255 RESID 94 (Y): C 175.628 175.628 175.781 -0.153 RESID 94 (Y): CA 58.639 58.639 57.162 1.477 RESID 94 (Y): CB 36.182 36.182 38.810 -2.628 RESID 94 (Y): H 8.109 8.109 7.661 0.448 RESID 95 (L): N 122.115 122.115 121.252 0.863 RESID 95 (L): HA 3.733 3.733 4.292 -0.559 RESID 95 (L): C 176.446 176.446 175.704 0.742 RESID 95 (L): CA 54.141 54.141 53.604 0.537 RESID 95 (L): CB 40.424 40.424 40.850 -0.426 RESID 95 (L): H 7.120 7.120 7.552 -0.432 RESID 96 (K): N 119.941 119.941 117.266 2.675 RESID 96 (K): HA 4.159 4.159 4.474 -0.315 RESID 96 (K): C 178.995 178.995 177.933 1.062 RESID 96 (K): CA 58.352 58.352 56.329 2.023 RESID 96 (K): CB 32.603 32.603 32.590 0.013 RESID 96 (K): H 7.409 7.409 7.299 0.110 RESID 97 (G): N 115.022 115.022 107.990 7.032 RESID 97 (G): C 173.277 173.277 174.731 -1.454 RESID 97 (G): CA 46.001 46.001 44.950 1.050 RESID 97 (G): H 9.784 9.784 8.478 1.306 RESID 98 (V): N 122.882 122.882 118.284 4.598 RESID 98 (V): HA 4.021 4.021 4.157 -0.136 RESID 98 (V): C 174.697 174.697 175.171 -0.474 RESID 98 (V): CA 62.472 62.472 62.759 -0.287 RESID 98 (V): CB 31.691 31.691 32.688 -0.997 RESID 98 (V): H 8.173 8.173 7.725 0.448 RESID 99 (V): N 130.243 130.243 123.628 6.615 RESID 99 (V): HA 4.237 4.237 4.515 -0.278 RESID 99 (V): C 174.640 174.640 174.949 -0.309 RESID 99 (V): CA 60.758 60.758 59.427 1.331 RESID 99 (V): CB 33.149 33.149 33.232 -0.083 RESID 99 (V): H 8.826 8.826 8.510 0.316 RESID 100 (P): HA 4.113 4.113 4.280 -0.167 RESID 100 (P): CA 62.026 62.026 61.656 0.370 RESID 100 (P): CB 31.150 31.150 31.191 -0.041 RESID 101 (K): N 123.142 123.142 120.838 2.304 RESID 101 (K): HA 4.182 4.182 3.958 0.224 RESID 101 (K): C 177.693 177.693 178.130 -0.437 RESID 101 (K): CA 57.832 57.832 57.731 0.101 RESID 101 (K): CB 31.511 31.511 31.430 0.081 RESID 101 (K): H 8.346 8.346 8.332 0.014 RESID 102 (G): N 115.377 115.377 112.512 2.865 RESID 102 (G): C 175.739 175.739 176.197 -0.458 RESID 102 (G): CA 45.333 45.333 45.784 -0.451 RESID 102 (G): H 9.344 9.344 9.080 0.264 RESID 103 (W): N 120.309 120.309 122.358 -2.049 RESID 103 (W): HA 4.750 4.750 4.776 -0.026 RESID 103 (W): C 176.818 176.818 177.070 -0.252 RESID 103 (W): CA 55.694 55.694 55.820 -0.126 RESID 103 (W): CB 28.223 28.223 28.451 -0.229 RESID 103 (W): H 8.275 8.275 7.730 0.545 RESID 104 (E): N 125.509 125.509 117.574 7.935 RESID 104 (E): HA 4.050 4.050 4.143 -0.093 RESID 104 (E): C 178.008 178.008 177.737 0.271 RESID 104 (E): CA 60.353 60.353 58.440 1.913 RESID 104 (E): CB 27.646 27.646 28.727 -1.081 RESID 104 (E): H 9.793 9.793 8.591 1.202 RESID 105 (G): CA 45.626 45.626 45.561 0.065 RESID 106 (T): N 107.900 107.900 113.117 -5.217 RESID 106 (T): HA 4.286 4.286 4.418 -0.132 RESID 106 (T): C 176.297 176.297 176.053 0.244 RESID 106 (T): CA 62.841 62.841 61.189 1.652 RESID 106 (T): CB 71.647 71.647 70.002 1.645 RESID 106 (T): H 7.708 7.708 7.568 0.140 RESID 107 (G): N 110.957 110.957 111.362 -0.405 RESID 107 (G): C 173.451 173.451 174.173 -0.722 RESID 107 (G): CA 45.403 45.403 45.421 -0.018 RESID 107 (G): H 8.282 8.282 7.989 0.293 RESID 108 (K): N 120.663 120.663 120.999 -0.336 RESID 108 (K): HA 4.495 4.495 4.464 0.031 RESID 108 (K): C 175.925 175.925 175.787 0.138 RESID 108 (K): CA 55.529 55.529 55.699 -0.170 RESID 108 (K): CB 34.895 34.895 33.753 1.142 RESID 108 (K): H 7.783 7.783 7.440 0.343 RESID 109 (T): N 109.589 109.589 111.021 -1.432 RESID 109 (T): HA 4.858 4.858 4.967 -0.109 RESID 109 (T): C 176.465 176.465 175.670 0.795 RESID 109 (T): CA 59.751 59.751 60.073 -0.322 RESID 109 (T): CB 72.983 72.983 71.859 1.124 RESID 109 (T): H 8.642 8.642 8.037 0.605 RESID 110 (W): N 120.044 120.044 122.192 -2.148 RESID 110 (W): HA 4.049 4.049 4.291 -0.242 RESID 110 (W): C 177.135 177.135 178.297 -1.162 RESID 110 (W): CA 61.407 61.407 61.231 0.176 RESID 110 (W): CB 29.801 29.801 29.185 0.616 RESID 110 (W): H 9.185 9.185 8.801 0.384 RESID 111 (D): N 113.992 113.992 118.510 -4.518 RESID 111 (D): HA 4.307 4.307 4.373 -0.066 RESID 111 (D): CA 56.257 56.257 56.623 -0.366 RESID 111 (D): CB 40.952 40.952 40.231 0.721 RESID 111 (D): H 8.191 8.191 8.736 -0.545 RESID 112 (D): N 115.237 115.237 119.205 -3.968 RESID 112 (D): HA 4.614 4.614 4.881 -0.267 RESID 112 (D): C 176.390 176.390 176.231 0.159 RESID 112 (D): CA 54.288 54.288 53.558 0.730 RESID 112 (D): CB 42.945 42.945 41.863 1.082 RESID 112 (D): H 7.963 7.963 8.009 -0.046 RESID 113 (V): N 125.463 125.463 120.703 4.760 RESID 113 (V): HA 4.166 4.166 4.310 -0.144 RESID 113 (V): C 176.328 176.328 175.245 1.083 RESID 113 (V): CA 60.893 60.893 60.157 0.736 RESID 113 (V): CB 32.475 32.475 33.252 -0.777 RESID 113 (V): H 7.611 7.611 7.484 0.127 RESID 114 (P): HA 4.121 4.121 4.783 -0.662 RESID 114 (P): CA 63.780 63.780 63.191 0.589 RESID 114 (P): CB 31.635 31.635 32.441 -0.806 RESID 115 (G): N 104.190 104.190 106.242 -2.052 RESID 115 (G): CA 45.567 45.567 45.212 0.355 RESID 115 (G): H 6.802 6.802 7.523 -0.721 RESID 116 (L): N 121.637 121.637 116.910 4.727 RESID 116 (L): HA 4.485 4.485 5.116 -0.631 RESID 116 (L): CA 55.200 55.200 53.622 1.578 RESID 116 (L): CB 46.027 46.027 44.739 1.288 RESID 116 (L): H 8.846 8.846 9.016 -0.170 RESID 117 (G): N 111.343 111.343 105.119 6.224 RESID 117 (G): CA 44.916 44.916 44.449 0.467 RESID 117 (G): H 8.186 8.186 8.550 -0.364 RESID 118 (G): N 109.698 109.698 108.659 1.039 RESID 118 (G): CA 46.111 46.111 45.724 0.387 RESID 118 (G): H 6.950 6.950 7.897 -0.947 RESID 119 (S): N 119.174 119.174 115.815 3.359 RESID 119 (S): CA 60.625 60.625 60.163 0.462 RESID 119 (S): CB 63.514 63.514 63.432 0.082 RESID 119 (S): H 8.707 8.707 8.505 0.202 RESID 120 (T): N 110.487 110.487 109.825 0.662 RESID 120 (T): HA 4.403 4.403 4.496 -0.093 RESID 120 (T): CA 60.078 60.078 60.617 -0.539 RESID 120 (T): CB 71.154 71.154 71.873 -0.719 RESID 120 (T): H 7.486 7.486 7.250 0.236 RESID 121 (V): N 119.656 119.656 116.188 3.468 RESID 121 (V): HA 4.902 4.902 4.799 0.103 RESID 121 (V): CA 61.228 61.228 59.845 1.383 RESID 121 (V): CB 34.650 34.650 33.425 1.225 RESID 121 (V): H 8.019 8.019 8.127 -0.108 RESID 122 (A): N 130.711 130.711 128.050 2.661 RESID 122 (A): HA 5.415 5.415 5.379 0.036 RESID 122 (A): CA 50.630 50.630 49.988 0.642 RESID 122 (A): CB 21.779 21.779 22.586 -0.807 RESID 122 (A): H 8.566 8.566 8.498 0.068 RESID 123 (L): N 119.768 119.768 120.860 -1.092 RESID 123 (L): HA 4.789 4.789 4.815 -0.026 RESID 123 (L): C 175.144 175.144 175.034 0.110 RESID 123 (L): CA 53.241 53.241 53.937 -0.696 RESID 123 (L): CB 47.086 47.086 46.878 0.208 RESID 123 (L): H 8.614 8.614 9.133 -0.519 RESID 124 (R): N 122.522 122.522 123.241 -0.719 RESID 124 (R): HA 4.390 4.390 5.131 -0.741 RESID 124 (R): C 175.348 175.348 176.270 -0.922 RESID 124 (R): CA 57.587 57.587 53.254 4.333 RESID 124 (R): CB 31.515 31.515 31.855 -0.340 RESID 124 (R): H 8.621 8.621 8.711 -0.090 RESID 125 (I): N 125.895 125.895 125.591 0.304 RESID 125 (I): HA 4.010 4.010 3.976 0.034 RESID 125 (I): C 177.786 177.786 177.671 0.115 RESID 125 (I): CA 63.639 63.639 63.301 0.338 RESID 125 (I): CB 38.747 38.747 38.095 0.652 RESID 125 (I): H 8.600 8.600 8.694 -0.094 RESID 126 (G): N 117.324 117.324 115.109 2.215 RESID 126 (G): C 176.688 176.688 174.631 2.057 RESID 126 (G): CA 45.499 45.499 45.975 -0.476 RESID 126 (G): H 8.772 8.772 9.093 -0.321 RESID 127 (F): N 121.787 121.787 122.007 -0.220 RESID 127 (F): HA 4.537 4.537 4.725 -0.188 RESID 127 (F): C 174.065 174.065 177.531 -3.466 RESID 127 (F): CA 57.652 57.652 56.169 1.483 RESID 127 (F): CB 37.185 37.185 38.987 -1.802 RESID 127 (F): H 7.972 7.972 7.502 0.470 RESID 128 (S): N 114.842 114.842 112.149 2.693 RESID 128 (S): HA 4.238 4.238 3.992 0.246 RESID 128 (S): CA 64.779 64.779 61.275 3.504 RESID 128 (S): CB 63.417 63.417 62.598 0.819 RESID 128 (S): H 8.256 8.256 9.091 -0.835 RESID 129 (N): N 116.238 116.238 120.174 -3.936 RESID 129 (N): HA 4.587 4.587 4.777 -0.190 RESID 129 (N): C 173.358 173.358 175.815 -2.457 RESID 129 (N): CA 53.376 53.376 52.377 0.999 RESID 129 (N): CB 38.534 38.534 39.009 -0.475 RESID 129 (N): H 8.390 8.390 8.077 0.313 RESID 130 (K): N 119.498 119.498 122.954 -3.456 RESID 130 (K): HA 3.653 3.653 3.793 -0.140 RESID 130 (K): C 177.507 177.507 176.790 0.717 RESID 130 (K): CA 58.823 58.823 58.020 0.803 RESID 130 (K): CB 33.582 33.582 32.851 0.731 RESID 130 (K): H 7.850 7.850 8.521 -0.671 RESID 131 (G): N 114.608 114.608 113.735 0.873 RESID 131 (G): C 175.721 175.721 173.213 2.508 RESID 131 (G): CA 44.498 44.498 44.482 0.016 RESID 131 (G): H 7.986 7.986 7.342 0.644 RESID 132 (K): N 123.722 123.722 119.194 4.528 RESID 132 (K): HA 4.585 4.585 3.820 0.765 RESID 132 (K): C 174.995 174.995 176.043 -1.048 RESID 132 (K): CA 53.241 53.241 56.600 -3.359 RESID 132 (K): CB 28.473 28.473 30.630 -2.157 RESID 132 (K): H 7.401 7.401 8.538 -1.137 RESID 133 (G): N 103.872 103.872 102.122 1.750 RESID 133 (G): C 172.781 172.781 173.156 -0.375 RESID 133 (G): CA 45.445 45.445 45.247 0.198 RESID 133 (G): H 7.515 7.515 8.171 -0.656 RESID 134 (H): N 113.790 113.790 116.004 -2.214 RESID 134 (H): HA 4.585 4.585 4.918 -0.333 RESID 134 (H): C 173.023 173.023 172.910 0.113 RESID 134 (H): CA 54.636 54.636 54.361 0.275 RESID 134 (H): CB 33.695 33.695 31.878 1.817 RESID 134 (H): H 7.259 7.259 7.556 -0.297 RESID 135 (D): N 120.750 120.750 119.107 1.643 RESID 135 (D): HA 4.930 4.930 4.545 0.385 RESID 135 (D): CA 53.658 53.658 52.472 1.186 RESID 135 (D): CB 42.585 42.585 41.293 1.292 RESID 135 (D): H 8.878 8.878 8.569 0.309 RESID 136 (A): N 132.148 132.148 121.756 10.392 RESID 136 (A): HA 4.930 4.930 4.586 0.344 RESID 136 (A): CA 51.840 51.840 51.868 -0.028 RESID 136 (A): CB 21.141 21.141 20.045 1.096 RESID 136 (A): H 11.404 11.404 7.909 3.495 RESID 137 (I): N 119.097 119.097 121.122 -2.025 RESID 137 (I): HA 3.954 3.954 3.832 0.122 RESID 137 (I): CA 61.378 61.378 62.919 -1.541 RESID 137 (I): CB 37.922 37.922 38.622 -0.700 RESID 137 (I): H 10.832 10.832 8.864 1.968 RESID 138 (N): N 115.194 115.194 114.824 0.370 RESID 138 (N): HA 4.804 4.804 4.903 -0.099 RESID 138 (N): C 173.990 173.990 174.472 -0.482 RESID 138 (N): CA 54.788 54.788 52.926 1.861 RESID 138 (N): CB 43.631 43.631 40.496 3.135 RESID 138 (N): H 6.590 6.590 7.795 -1.205 RESID 139 (L): N 129.081 129.081 126.474 2.607 RESID 139 (L): HA 3.429 3.429 4.341 -0.912 RESID 139 (L): CA 59.002 59.002 56.952 2.050 RESID 139 (L): CB 44.490 44.490 42.442 2.048 RESID 139 (L): H 9.463 9.463 9.186 0.277 RESID 140 (E): N 117.664 117.664 120.788 -3.124 RESID 140 (E): HA 4.048 4.048 3.982 0.066 RESID 140 (E): CA 58.727 58.727 59.659 -0.932 RESID 140 (E): CB 28.818 28.818 29.379 -0.561 RESID 140 (E): H 10.083 10.083 7.881 2.202 RESID 141 (L): N 124.566 124.566 119.675 4.891 RESID 141 (L): HA 4.029 4.029 3.971 0.058 RESID 141 (L): C 177.358 177.358 178.696 -1.338 RESID 141 (L): CA 59.178 59.178 57.639 1.539 RESID 141 (L): CB 42.310 42.310 41.972 0.338 RESID 141 (L): H 9.539 9.539 8.367 1.172 RESID 142 (H): N 116.369 116.369 119.449 -3.080 RESID 142 (H): HA 4.020 4.020 3.995 0.025 RESID 142 (H): CA 59.686 59.686 60.189 -0.503 RESID 142 (H): CB 28.870 28.870 29.783 -0.913 RESID 142 (H): H 7.484 7.484 8.199 -0.715 RESID 143 (E): N 113.398 113.398 117.785 -4.387 RESID 143 (E): HA 4.455 4.455 3.817 0.638 RESID 143 (E): CA 58.471 58.471 58.764 -0.293 RESID 143 (E): CB 28.903 28.903 29.037 -0.134 RESID 143 (E): H 9.064 9.064 8.355 0.709 RESID 144 (T): N 115.773 115.773 116.357 -0.584 RESID 144 (T): HA 3.717 3.717 4.055 -0.338 RESID 144 (T): CA 68.006 68.006 66.502 1.504 RESID 144 (T): CB 66.676 66.676 68.659 -1.983 RESID 144 (T): H 7.902 7.902 8.484 -0.582 RESID 145 (A): N 124.280 124.280 123.764 0.516 RESID 145 (A): HA 2.887 2.887 3.841 -0.954 RESID 145 (A): C 179.572 179.572 179.458 0.114 RESID 145 (A): CA 55.402 55.402 54.761 0.641 RESID 145 (A): CB 19.833 19.833 17.861 1.972 RESID 145 (A): H 7.686 7.686 8.194 -0.508 RESID 146 (H): N 113.103 113.103 117.560 -4.457 RESID 146 (H): HA 4.597 4.597 3.844 0.753 RESID 146 (H): CA 58.239 58.239 57.471 0.768 RESID 146 (H): CB 28.597 28.597 28.714 -0.117 RESID 146 (H): H 7.046 7.046 7.899 -0.853 RESID 147 (A): N 122.065 122.065 122.558 -0.493 RESID 147 (A): HA 4.623 4.623 4.129 0.494 RESID 147 (A): CA 54.435 54.435 55.078 -0.643 RESID 147 (A): CB 18.252 18.252 18.342 -0.090 RESID 147 (A): H 7.078 7.078 7.455 -0.377 RESID 148 (I): N 119.522 119.522 118.945 0.577 RESID 148 (I): HA 3.223 3.223 3.499 -0.277 RESID 148 (I): CA 65.890 65.890 65.665 0.225 RESID 148 (I): CB 37.750 37.750 37.475 0.275 RESID 148 (I): H 8.048 8.048 8.021 0.027 RESID 149 (D): N 118.490 118.490 119.906 -1.416 RESID 149 (D): HA 3.791 3.791 4.056 -0.265 RESID 149 (D): C 176.744 176.744 178.465 -1.721 RESID 149 (D): CA 56.707 56.707 57.200 -0.493 RESID 149 (D): CB 41.799 41.799 40.618 1.181 RESID 149 (D): H 8.608 8.608 8.127 0.481 RESID 150 (H): N 112.270 112.270 117.785 -5.515 RESID 150 (H): HA 4.511 4.511 4.386 0.125 RESID 150 (H): C 175.981 175.981 178.060 -2.079 RESID 150 (H): CA 58.672 58.672 58.600 0.072 RESID 150 (H): CB 30.069 30.069 30.351 -0.282 RESID 150 (H): H 7.653 7.653 8.147 -0.494 RESID 151 (I): N 115.565 115.565 118.673 -3.108 RESID 151 (I): HA 3.574 3.574 3.980 -0.406 RESID 151 (I): C 176.762 176.762 177.044 -0.282 RESID 151 (I): CA 62.559 62.559 63.968 -1.409 RESID 151 (I): CB 37.993 37.993 38.370 -0.377 RESID 151 (I): H 8.705 8.705 8.043 0.662 RESID 152 (V): N 117.023 117.023 118.226 -1.203 RESID 152 (V): HA 3.839 3.839 3.889 -0.050 RESID 152 (V): C 177.153 177.153 177.471 -0.318 RESID 152 (V): CA 64.449 64.449 65.461 -1.012 RESID 152 (V): CB 31.923 31.923 32.244 -0.321 RESID 152 (V): H 7.289 7.289 7.707 -0.418 RESID 153 (L): N 115.156 115.156 116.795 -1.639 RESID 153 (L): HA 4.458 4.458 4.345 0.113 RESID 153 (L): C 176.502 176.502 176.357 0.145 RESID 153 (L): CA 53.239 53.239 55.003 -1.764 RESID 153 (L): CB 41.684 41.684 41.651 0.033 RESID 153 (L): H 7.547 7.547 7.824 -0.277 RESID 154 (N): N 114.633 114.633 113.357 1.276 RESID 154 (N): HA 4.133 4.133 4.356 -0.224 RESID 154 (N): C 174.046 174.046 174.333 -0.287 RESID 154 (N): CA 54.198 54.198 54.058 0.140 RESID 154 (N): CB 38.025 38.025 37.144 0.881 RESID 154 (N): H 7.167 7.167 7.810 -0.643 RESID 155 (D): N 114.010 114.010 115.536 -1.526 RESID 155 (D): HA 3.836 3.836 4.450 -0.614 RESID 155 (D): C 177.153 177.153 176.652 0.501 RESID 155 (D): CA 54.958 54.958 54.888 0.070 RESID 155 (D): CB 38.364 38.364 39.979 -1.615 RESID 155 (D): H 9.049 9.049 8.291 0.758 RESID 156 (I): N 123.991 123.991 121.784 2.207 RESID 156 (I): HA 4.054 4.054 3.606 0.448 RESID 156 (I): C 178.009 178.009 176.633 1.376 RESID 156 (I): CA 63.549 63.549 63.318 0.231 RESID 156 (I): CB 37.559 37.559 37.782 -0.223 RESID 156 (I): H 6.459 6.459 7.671 -1.212 RESID 157 (S): N 122.663 122.663 115.896 6.767 RESID 157 (S): HA 3.319 3.319 3.296 0.023 RESID 157 (S): C 177.153 177.153 175.483 1.670 RESID 157 (S): CA 60.308 60.308 60.810 -0.502 RESID 157 (S): CB 60.800 60.800 62.282 -1.482 RESID 157 (S): H 9.063 9.063 7.755 1.308 RESID 158 (K): N 116.410 116.410 119.280 -2.870 RESID 158 (K): HA 4.377 4.377 4.400 -0.023 RESID 158 (K): C 177.153 177.153 177.326 -0.173 RESID 158 (K): CA 55.177 55.177 55.785 -0.609 RESID 158 (K): CB 32.322 32.322 32.106 0.215 RESID 158 (K): H 7.272 7.272 7.319 -0.047 RESID 159 (S): N 116.638 116.638 116.523 0.115 RESID 159 (S): HA 4.349 4.349 4.405 -0.056 RESID 159 (S): C 174.921 174.921 175.702 -0.781 RESID 159 (S): CA 58.340 58.340 57.721 0.619 RESID 159 (S): CB 65.902 65.902 64.132 1.770 RESID 159 (S): H 7.961 7.961 7.944 0.017 RESID 160 (A): N 125.438 125.438 130.295 -4.857 RESID 160 (A): HA 4.051 4.051 4.132 -0.081 RESID 160 (A): CA 55.490 55.490 54.739 0.751 RESID 160 (A): CB 17.891 17.891 18.881 -0.990 RESID 160 (A): H 9.104 9.104 8.931 0.173 RESID 161 (Q): N 115.908 115.908 117.943 -2.035 RESID 161 (Q): HA 4.068 4.068 4.057 0.011 RESID 161 (Q): C 178.493 178.493 178.178 0.315 RESID 161 (Q): CA 59.003 59.003 58.280 0.723 RESID 161 (Q): CB 27.982 27.982 28.178 -0.196 RESID 161 (Q): H 8.868 8.868 8.437 0.431 RESID 162 (F): N 119.341 119.341 122.016 -2.675 RESID 162 (F): HA 3.822 3.822 3.926 -0.104 RESID 162 (F): C 176.967 176.967 177.045 -0.078 RESID 162 (F): CA 61.534 61.534 60.593 0.941 RESID 162 (F): CB 39.104 39.104 38.891 0.213 RESID 162 (F): H 7.836 7.836 7.884 -0.048 RESID 163 (K): N 119.558 119.558 120.166 -0.608 RESID 163 (K): HA 3.808 3.808 3.947 -0.139 RESID 163 (K): C 178.958 178.958 178.937 0.021 RESID 163 (K): CA 60.893 60.893 60.404 0.489 RESID 163 (K): CB 31.421 31.421 32.307 -0.886 RESID 163 (K): H 8.566 8.566 7.723 0.843 RESID 164 (Q): N 116.718 116.718 117.278 -0.560 RESID 164 (Q): HA 4.040 4.040 4.066 -0.026 RESID 164 (Q): C 178.344 178.344 178.410 -0.066 RESID 164 (Q): CA 58.396 58.396 58.640 -0.244 RESID 164 (Q): CB 28.451 28.451 28.605 -0.153 RESID 164 (Q): H 7.521 7.521 7.660 -0.139 RESID 165 (I): N 121.324 121.324 118.699 2.625 RESID 165 (I): HA 3.343 3.343 3.871 -0.528 RESID 165 (I): C 177.730 177.730 177.502 0.228 RESID 165 (I): CA 65.350 65.350 63.881 1.469 RESID 165 (I): CB 38.083 38.083 37.986 0.097 RESID 165 (I): H 6.880 6.880 7.179 -0.299 RESID 166 (F): N 121.586 121.586 121.736 -0.150 RESID 166 (F): HA 3.449 3.449 3.847 -0.398 RESID 166 (F): C 177.228 177.228 177.370 -0.142 RESID 166 (F): CA 59.661 59.661 59.126 0.535 RESID 166 (F): CB 38.731 38.731 38.126 0.605 RESID 166 (F): H 8.541 8.541 8.380 0.161 RESID 167 (A): N 121.948 121.948 120.769 1.179 RESID 167 (A): HA 3.555 3.555 3.812 -0.257 RESID 167 (A): C 178.623 178.623 178.929 -0.306 RESID 167 (A): CA 54.428 54.428 55.061 -0.633 RESID 167 (A): CB 17.959 17.959 18.182 -0.223 RESID 167 (A): H 8.171 8.171 8.463 -0.292 RESID 168 (K): N 115.207 115.207 117.839 -2.632 RESID 168 (K): HA 4.202 4.202 4.285 -0.083 RESID 168 (K): C 178.697 178.697 178.852 -0.155 RESID 168 (K): CA 57.524 57.524 58.109 -0.585 RESID 168 (K): CB 34.032 34.032 33.145 0.888 RESID 168 (K): H 6.942 6.942 7.745 -0.803 RESID 169 (E): N 116.644 116.644 117.584 -0.940 RESID 169 (E): HA 4.277 4.277 4.604 -0.327 RESID 169 (E): C 176.632 176.632 178.158 -1.526 RESID 169 (E): CA 57.501 57.501 56.779 0.722 RESID 169 (E): CB 31.061 31.061 30.816 0.245 RESID 169 (E): H 8.353 8.353 8.481 -0.128 RESID 170 (G): N 105.844 105.844 107.826 -1.982 RESID 170 (G): C 172.799 172.799 173.829 -1.030 RESID 170 (G): CA 45.537 45.537 45.891 -0.354 RESID 170 (G): H 7.613 7.613 7.597 0.016 RESID 171 (R): N 114.317 114.317 113.489 0.828 RESID 171 (R): HA 4.273 4.273 4.479 -0.206 RESID 171 (R): C 179.293 179.293 176.369 2.924 RESID 171 (R): CA 55.987 55.987 56.033 -0.046 RESID 171 (R): CB 29.044 29.044 30.762 -1.718 RESID 171 (R): H 7.376 7.376 7.570 -0.194 RESID 172 (S): N 116.379 116.379 116.647 -0.268 RESID 172 (S): HA 4.238 4.238 4.313 -0.075 RESID 172 (S): C 173.506 173.506 176.161 -2.655 RESID 172 (S): CA 60.784 60.784 60.817 -0.033 RESID 172 (S): CB 64.029 64.029 63.458 0.571 RESID 172 (S): H 8.010 8.010 8.015 -0.005 RESID 173 (L): N 121.770 121.770 115.877 5.893 RESID 173 (L): HA 4.437 4.437 4.415 0.022 RESID 173 (L): C 177.135 177.135 177.039 0.096 RESID 173 (L): CA 53.196 53.196 54.779 -1.583 RESID 173 (L): CB 42.945 42.945 42.115 0.830 RESID 173 (L): H 9.088 9.088 7.953 1.135 RESID 174 (G): N 107.190 107.190 108.105 -0.915 RESID 174 (G): C 172.948 172.948 174.114 -1.166 RESID 174 (G): CA 44.128 44.128 44.422 -0.294 RESID 174 (G): H 7.469 7.469 7.463 0.006 RESID 175 (N): N 118.367 118.367 117.963 0.404 RESID 175 (N): HA 4.470 4.470 4.455 0.015 RESID 175 (N): CA 52.746 52.746 54.042 -1.296 RESID 175 (N): CB 37.257 37.257 37.974 -0.717 RESID 175 (N): H 8.703 8.703 8.652 0.051 RESID 176 (V): N 112.568 112.568 113.498 -0.930 RESID 176 (V): HA 3.465 3.465 3.940 -0.475 RESID 176 (V): C 177.265 177.265 176.890 0.375 RESID 176 (V): CA 66.565 66.565 64.525 2.040 RESID 176 (V): CB 31.630 31.630 31.108 0.521 RESID 176 (V): H 8.228 8.228 8.486 -0.258 RESID 177 (N): N 117.588 117.588 118.104 -0.516 RESID 177 (N): HA 4.678 4.678 4.646 0.032 RESID 177 (N): C 173.190 173.190 175.732 -2.542 RESID 177 (N): CA 53.826 53.826 55.444 -1.618 RESID 177 (N): CB 37.790 37.790 38.568 -0.778 RESID 177 (N): H 8.642 8.642 8.306 0.336 RESID 178 (Y): N 119.568 119.568 120.799 -1.231 RESID 178 (Y): HA 4.914 4.914 4.617 0.297 RESID 178 (Y): CA 59.609 59.609 60.844 -1.235 RESID 178 (Y): CB 41.395 41.395 40.347 1.048 RESID 178 (Y): H 8.018 8.018 8.121 -0.103 RESID 179 (L): N 118.867 118.867 118.069 0.798 RESID 179 (L): HA 4.116 4.116 4.344 -0.228 RESID 179 (L): CA 57.857 57.857 57.174 0.683 RESID 179 (L): CB 41.804 41.804 41.957 -0.153 RESID 179 (L): H 8.437 8.437 8.458 -0.021 RESID 180 (G): N 93.079 93.079 104.865 -11.786 RESID 180 (G): CA 45.666 45.666 46.161 -0.495 RESID 180 (G): H 6.538 6.538 7.788 -1.250 RESID 181 (V): N 116.071 116.071 118.279 -2.208 RESID 181 (V): HA 4.071 4.071 4.029 0.042 RESID 181 (V): C 175.014 175.014 174.633 0.381 RESID 181 (V): CA 62.661 62.661 62.619 0.042 RESID 181 (V): CB 34.392 34.392 33.367 1.025 RESID 181 (V): H 6.878 6.878 7.543 -0.665 RESID 182 (Y): N 120.167 120.167 116.419 3.748 RESID 182 (Y): HA 5.113 5.113 4.943 0.170 RESID 182 (Y): C 173.916 173.916 173.424 0.492 RESID 182 (Y): CA 54.006 54.006 55.262 -1.256 RESID 182 (Y): CB 38.983 38.983 39.020 -0.037 RESID 182 (Y): H 7.172 7.172 7.523 -0.351 RESID 183 (P): HA 3.543 3.543 4.467 -0.924 RESID 183 (P): CA 65.350 65.350 64.984 0.366 RESID 183 (P): CB 30.310 30.310 32.359 -2.049 RESID 184 (E): N 117.726 117.726 117.762 -0.036 RESID 184 (E): HA 4.168 4.168 3.998 0.170 RESID 184 (E): C 180.893 180.893 178.380 2.513 RESID 184 (E): CA 59.139 59.139 59.404 -0.265 RESID 184 (E): CB 27.376 27.376 27.788 -0.412 RESID 184 (E): H 10.713 10.713 8.906 1.807 RESID 185 (E): N 120.258 120.258 120.105 0.153 RESID 185 (E): HA 4.636 4.636 4.395 0.241 RESID 185 (E): CA 57.698 57.698 59.052 -1.354 RESID 185 (E): CB 28.284 28.284 29.544 -1.260 RESID 185 (E): H 7.568 7.568 7.712 -0.144 RESID 186 (F): N 120.489 120.489 121.852 -1.363 RESID 186 (F): HA 4.425 4.425 4.309 0.116 RESID 186 (F): C 178.754 178.754 177.322 1.432 RESID 186 (F): CA 62.837 62.837 60.063 2.774 RESID 186 (F): CB 39.254 39.254 38.892 0.362 RESID 186 (F): H 8.083 8.083 7.760 0.323 RESID 187 (F): N 119.450 119.450 121.629 -2.179 RESID 187 (F): HA 3.517 3.517 3.926 -0.409 RESID 187 (F): C 175.051 175.051 176.914 -1.863 RESID 187 (F): CA 62.817 62.817 60.993 1.824 RESID 187 (F): CB 39.434 39.434 38.537 0.897 RESID 187 (F): H 9.290 9.290 8.857 0.433 RESID 188 (A): N 120.314 120.314 120.606 -0.292 RESID 188 (A): HA 3.347 3.347 3.475 -0.128 RESID 188 (A): C 178.270 178.270 179.452 -1.182 RESID 188 (A): CA 54.429 54.429 54.928 -0.499 RESID 188 (A): CB 15.422 15.422 17.935 -2.513 RESID 188 (A): H 7.053 7.053 8.261 -1.208 RESID 189 (E): N 117.628 117.628 119.774 -2.146 RESID 189 (E): HA 4.627 4.627 4.251 0.376 RESID 189 (E): C 179.311 179.311 178.927 0.384 RESID 189 (E): CA 58.192 58.192 59.715 -1.523 RESID 189 (E): CB 30.877 30.877 29.814 1.063 RESID 189 (E): H 8.455 8.455 8.531 -0.076 RESID 190 (S): N 116.773 116.773 116.096 0.677 RESID 190 (S): HA 3.719 3.719 4.290 -0.571 RESID 190 (S): C 175.377 175.377 176.793 -1.416 RESID 190 (S): CA 63.539 63.539 61.789 1.750 RESID 190 (S): CB 61.831 61.831 62.906 -1.075 RESID 190 (S): H 8.292 8.292 8.180 0.112 RESID 191 (F): N 123.881 123.881 124.001 -0.120 RESID 191 (F): HA 3.490 3.490 4.032 -0.542 RESID 191 (F): C 176.871 176.871 176.500 0.371 RESID 191 (F): CA 61.614 61.614 61.573 0.041 RESID 191 (F): CB 39.331 39.331 38.539 0.792 RESID 191 (F): H 8.204 8.204 8.535 -0.331 RESID 192 (A): N 119.956 119.956 121.691 -1.735 RESID 192 (A): HA 4.044 4.044 4.041 0.003 RESID 192 (A): C 178.902 178.902 179.455 -0.553 RESID 192 (A): CA 55.939 55.939 55.211 0.728 RESID 192 (A): CB 17.827 17.827 17.936 -0.109 RESID 192 (A): H 7.940 7.940 8.306 -0.366 RESID 193 (Y): N 116.693 116.693 119.039 -2.346 RESID 193 (Y): HA 3.742 3.742 4.131 -0.389 RESID 193 (Y): C 178.863 178.863 177.875 0.988 RESID 193 (Y): CA 61.974 61.974 62.989 -1.015 RESID 193 (Y): CB 39.254 39.254 38.460 0.794 RESID 193 (Y): H 8.768 8.768 8.521 0.247 RESID 194 (Y): N 118.118 118.118 119.418 -1.300 RESID 194 (Y): HA 3.456 3.456 4.144 -0.688 RESID 194 (Y): C 177.842 177.842 176.212 1.630 RESID 194 (Y): CA 61.927 61.927 61.224 0.702 RESID 194 (Y): CB 38.190 38.190 38.650 -0.460 RESID 194 (Y): H 8.578 8.578 8.180 0.398 RESID 195 (Y): N 110.741 110.741 115.592 -4.851 RESID 195 (Y): HA 4.285 4.285 4.216 0.069 RESID 195 (Y): C 176.558 176.558 177.258 -0.700 RESID 195 (Y): CA 60.578 60.578 60.658 -0.080 RESID 195 (Y): CB 40.563 40.563 39.460 1.103 RESID 195 (Y): H 7.407 7.407 7.792 -0.385 RESID 196 (L): N 123.204 123.204 118.598 4.606 RESID 196 (L): HA 3.936 3.936 3.980 -0.044 RESID 196 (L): C 175.572 175.572 177.131 -1.559 RESID 196 (L): CA 60.628 60.628 57.645 2.983 RESID 196 (L): CB 39.074 39.074 42.443 -3.369 RESID 196 (L): H 8.020 8.020 8.234 -0.214 RESID 197 (N): N 108.934 108.934 114.068 -5.134 RESID 197 (N): HA 4.531 4.531 4.932 -0.401 RESID 197 (N): C 174.400 174.400 175.784 -1.384 RESID 197 (N): CA 52.724 52.724 52.140 0.584 RESID 197 (N): CB 38.972 38.972 41.296 -2.324 RESID 197 (N): H 7.504 7.504 7.677 -0.173 RESID 198 (Q): N 115.806 115.806 121.425 -5.619 RESID 198 (Q): HA 4.762 4.762 3.923 0.839 RESID 198 (Q): C 177.953 177.953 177.703 0.250 RESID 198 (Q): CA 58.778 58.778 59.545 -0.767 RESID 198 (Q): CB 28.809 28.809 28.308 0.501 RESID 198 (Q): H 8.529 8.529 8.856 -0.327 RESID 199 (D): N 121.708 121.708 118.676 3.032 RESID 199 (D): HA 4.433 4.433 4.470 -0.037 RESID 199 (D): C 179.572 179.572 177.954 1.618 RESID 199 (D): CA 57.520 57.520 57.944 -0.424 RESID 199 (D): CB 40.797 40.797 40.245 0.552 RESID 199 (D): H 8.224 8.224 8.597 -0.373 RESID 200 (T): N 115.219 115.219 111.372 3.847 RESID 200 (T): HA 3.934 3.934 4.205 -0.271 RESID 200 (T): CA 65.926 65.926 65.678 0.248 RESID 200 (T): CB 69.726 69.726 68.273 1.453 RESID 200 (T): H 8.976 8.976 7.929 1.047 RESID 201 (N): N 124.674 124.674 120.574 4.100 RESID 201 (N): HA 4.007 4.007 4.552 -0.545 RESID 201 (N): C 176.632 176.632 177.400 -0.768 RESID 201 (N): CA 59.048 59.048 57.062 1.986 RESID 201 (N): CB 39.794 39.794 38.505 1.289 RESID 201 (N): H 8.195 8.195 8.429 -0.234 RESID 202 (S): N 113.621 113.621 116.479 -2.858 RESID 202 (S): HA 4.007 4.007 4.144 -0.137 RESID 202 (S): C 177.153 177.153 176.334 0.819 RESID 202 (S): CA 61.671 61.671 62.165 -0.494 RESID 202 (S): CB 62.751 62.751 62.996 -0.245 RESID 202 (S): H 8.104 8.104 8.332 -0.228 RESID 203 (K): N 123.785 123.785 122.670 1.115 RESID 203 (K): HA 4.076 4.076 4.144 -0.068 RESID 203 (K): C 178.754 178.754 178.633 0.121 RESID 203 (K): CA 59.060 59.060 58.809 0.251 RESID 203 (K): CB 31.962 31.962 32.269 -0.307 RESID 203 (K): H 8.168 8.168 7.933 0.235 RESID 204 (L): N 120.459 120.459 120.290 0.169 RESID 204 (L): HA 3.857 3.857 4.152 -0.295 RESID 204 (L): C 176.934 176.934 178.323 -1.389 RESID 204 (L): CA 58.546 58.546 57.996 0.550 RESID 204 (L): CB 41.573 41.573 41.370 0.203 RESID 204 (L): H 8.355 8.355 8.591 -0.236 RESID 205 (K): N 117.936 117.936 120.142 -2.206 RESID 205 (K): HA 3.054 3.054 3.920 -0.866 RESID 205 (K): C 177.376 177.376 179.154 -1.778 RESID 205 (K): CA 59.609 59.609 59.360 0.249 RESID 205 (K): CB 32.115 32.115 31.890 0.225 RESID 205 (K): H 7.679 7.679 8.337 -0.658 RESID 206 (S): N 108.602 108.602 114.349 -5.747 RESID 206 (S): HA 4.119 4.119 4.305 -0.186 RESID 206 (S): C 175.683 175.683 176.219 -0.536 RESID 206 (S): CA 60.173 60.173 60.535 -0.362 RESID 206 (S): CB 63.504 63.504 63.438 0.066 RESID 206 (S): H 7.323 7.323 7.672 -0.349 RESID 207 (A): N 121.983 121.983 122.999 -1.016 RESID 207 (A): HA 4.297 4.297 4.140 0.157 RESID 207 (A): C 178.381 178.381 176.501 1.880 RESID 207 (A): CA 54.467 54.467 54.383 0.084 RESID 207 (A): CB 20.438 20.438 19.920 0.518 RESID 207 (A): H 8.249 8.249 8.348 -0.099 RESID 208 (C): N 113.484 113.484 114.348 -0.864 RESID 208 (C): HA 4.547 4.547 5.030 -0.483 RESID 208 (C): C 171.088 171.088 172.826 -1.738 RESID 208 (C): CA 55.009 55.009 56.587 -1.578 RESID 208 (C): CB 28.901 28.901 27.708 1.193 RESID 208 (C): H 8.628 8.628 8.477 0.151 RESID 209 (P): HA 4.338 4.338 4.487 -0.149 RESID 209 (P): CA 65.618 65.618 65.749 -0.131 RESID 209 (P): CB 32.028 32.028 32.205 -0.177 RESID 210 (Q): N 122.597 122.597 117.317 5.280 RESID 210 (Q): HA 4.242 4.242 4.235 0.007 RESID 210 (Q): C 180.502 180.502 178.941 1.561 RESID 210 (Q): CA 59.678 59.678 58.431 1.246 RESID 210 (Q): CB 28.811 28.811 28.012 0.799 RESID 210 (Q): H 11.292 11.292 8.781 2.511 RESID 211 (T): N 125.894 125.894 117.673 8.221 RESID 211 (T): HA 3.715 3.715 4.183 -0.468 RESID 211 (T): CA 68.906 68.906 67.178 1.728 RESID 211 (T): CB 68.001 68.001 68.604 -0.603 RESID 211 (T): H 10.185 10.185 9.109 1.076 RESID 212 (Y): N 122.353 122.353 122.567 -0.214 RESID 212 (Y): HA 3.725 3.725 4.264 -0.539 RESID 212 (Y): C 177.135 177.135 177.334 -0.199 RESID 212 (Y): CA 63.414 63.414 62.078 1.336 RESID 212 (Y): CB 39.344 39.344 38.555 0.789 RESID 212 (Y): H 9.081 9.081 8.322 0.759 RESID 213 (S): N 112.623 112.623 115.002 -2.379 RESID 213 (S): HA 4.318 4.318 4.284 0.034 RESID 213 (S): C 176.260 176.260 176.798 -0.538 RESID 213 (S): CA 61.818 61.818 61.631 0.187 RESID 213 (S): CB 62.752 62.752 63.038 -0.286 RESID 213 (S): H 8.164 8.164 8.071 0.093 RESID 214 (F): N 123.428 123.428 122.938 0.490 RESID 214 (F): HA 4.194 4.194 4.408 -0.214 RESID 214 (F): C 178.195 178.195 176.503 1.692 RESID 214 (F): CA 61.576 61.576 61.239 0.337 RESID 214 (F): CB 39.614 39.614 39.633 -0.019 RESID 214 (F): H 8.374 8.374 8.304 0.070 RESID 215 (L): N 119.958 119.958 119.847 0.111 RESID 215 (L): HA 3.683 3.683 3.698 -0.015 RESID 215 (L): C 179.981 179.981 178.704 1.277 RESID 215 (L): CA 57.697 57.697 57.637 0.060 RESID 215 (L): CB 40.784 40.784 41.196 -0.412 RESID 215 (L): H 8.444 8.444 8.553 -0.109 RESID 216 (Q): N 121.480 121.480 118.467 3.013 RESID 216 (Q): HA 3.771 3.771 3.889 -0.117 RESID 216 (Q): C 179.051 179.051 178.573 0.478 RESID 216 (Q): CA 59.225 59.225 59.326 -0.101 RESID 216 (Q): CB 29.684 29.684 28.110 1.574 RESID 216 (Q): H 8.502 8.502 8.568 -0.066 RESID 217 (N): N 116.472 116.472 116.554 -0.082 RESID 217 (N): HA 4.327 4.327 4.528 -0.201 RESID 217 (N): C 177.562 177.562 177.104 0.458 RESID 217 (N): CA 55.639 55.639 55.112 0.527 RESID 217 (N): CB 38.444 38.444 38.346 0.098 RESID 217 (N): H 8.044 8.044 7.456 0.588 RESID 218 (L): N 121.399 121.399 121.003 0.396 RESID 218 (L): HA 3.842 3.842 4.159 -0.317 RESID 218 (L): C 177.414 177.414 177.602 -0.188 RESID 218 (L): CA 56.948 56.948 56.489 0.459 RESID 218 (L): CB 42.894 42.894 41.608 1.286 RESID 218 (L): H 7.589 7.589 7.514 0.075 RESID 219 (A): N 117.806 117.806 122.825 -5.019 RESID 219 (A): HA 3.891 3.891 4.363 -0.472 RESID 219 (A): C 176.409 176.409 178.420 -2.011 RESID 219 (A): CA 52.398 52.398 54.845 -2.447 RESID 219 (A): CB 18.638 18.638 19.018 -0.380 RESID 219 (A): H 6.789 6.789 8.543 -1.754 N HA C CA CB H RESID 30 (T): -0.773 0.071 -0.218 -2.221 0.525 -0.187 RESID 31 (I): -0.073 -0.223 -0.417 2.416 0.673 0.262 RESID 32 (Q): 0.561 -0.046 -0.330 -0.516 -0.266 -0.392 RESID 33 (Q): 0.461 0.048 0.313 0.264 -0.264 -0.286 RESID 34 (N): -0.235 -0.157 0.712 -0.568 -1.116 0.317 RESID 35 (K): 1.382 -0.242 0.798 1.270 -0.919 0.197 RESID 36 (D): 3.474 -0.052 2.029 0.639 -1.131 0.282 RESID 37 (T): 5.647 -0.405 0.075 0.792 -1.356 0.448 RESID 38 (L): -2.374 -0.041 0.583 0.028 0.147 0.033 RESID 39 (S): 4.150 0.186 -0.072 1.395 -0.313 0.444 RESID 40 (Q): 1.064 0.051 -0.736 -1.565 -0.399 -0.162 RESID 41 (I): 7.421 -0.159 -0.488 1.716 0.932 -0.174 RESID 42 (V): -3.042 -0.077 0.069 0.802 -1.433 0.161 RESID 43 (V): 7.304 -0.361 1.632 1.627 -0.369 0.321 RESID 44 (F): 2.997 -0.354 -0.923 2.049 -1.507 0.187 RESID 45 (P): ----- 0.175 ----- -0.391 -0.441 ----- RESID 46 (T): -3.923 0.102 0.041 -1.187 0.868 -0.166 RESID 47 (G): 0.760 ----- -0.236 0.114 ----- 0.235 RESID 48 (N): ----- -0.045 ----- -0.037 -0.334 ----- RESID 49 (Y): 0.432 -0.089 -1.183 0.142 -0.722 0.072 RESID 50 (D): -4.959 -0.120 -1.554 -1.423 -0.333 -0.149 RESID 51 (K): 5.068 0.080 0.588 0.160 0.573 0.320 RESID 52 (N): 1.127 -0.134 0.793 0.584 -0.116 -0.327 RESID 53 (E): 3.014 0.075 0.391 -1.465 -1.292 0.068 RESID 54 (A): -1.479 -0.115 -0.401 0.699 -0.256 0.669 RESID 55 (N): -3.678 -0.027 0.460 -0.204 -0.221 -0.215 RESID 56 (A): 1.902 0.061 0.239 0.424 -0.417 0.228 RESID 57 (M): -0.678 0.136 -0.026 -0.683 1.954 -0.207 RESID 58 (V): 0.517 -0.338 -0.847 0.952 -0.257 -0.550 RESID 59 (N): -1.477 -0.276 0.762 -0.271 -0.931 -0.374 RESID 60 (R): 0.364 0.027 1.694 1.771 0.638 -0.254 RESID 61 (L): 1.436 -0.312 -0.585 1.176 0.517 -0.041 RESID 62 (A): -3.222 -0.300 -3.373 -0.903 -1.029 -0.241 RESID 63 (N): -2.638 -0.012 2.649 -0.948 1.536 -0.560 RESID 64 (I): 1.563 -1.074 -1.027 2.144 -1.592 0.084 RESID 65 (D): ----- -0.500 ----- 2.344 -1.451 -3.068 RESID 66 (G): 1.879 ----- -0.216 1.105 ----- 0.402 RESID 67 (K): -0.981 0.093 1.913 0.624 -0.178 0.838 RESID 68 (Y): -1.857 -0.052 0.505 -1.439 -0.543 -0.137 RESID 69 (L): -4.691 -0.116 -0.523 -0.431 0.037 -0.952 RESID 70 (N): -0.312 -0.126 0.078 -0.503 -0.563 0.153 RESID 71 (A): -1.937 0.051 1.208 0.239 0.612 -0.168 RESID 72 (L): 1.340 -0.122 -0.341 0.812 -0.981 -0.142 RESID 73 (K): -0.452 0.103 1.068 -0.057 -0.093 -0.305 RESID 74 (Q): 2.171 -0.178 -0.376 0.360 -0.469 0.274 RESID 75 (N): -0.850 -0.234 -1.120 0.814 1.002 -0.096 RESID 76 (N): -0.435 0.027 -0.796 0.271 -0.079 0.103 RESID 77 (L): -1.866 0.002 -0.265 0.644 1.519 -0.194 RESID 78 (K): -2.193 0.699 ----- -3.466 0.027 0.239 RESID 79 (I): -0.133 -0.338 -0.862 1.824 1.950 -0.207 RESID 80 (K): -0.154 -0.109 -0.223 0.868 0.065 -0.393 RESID 81 (L): -2.129 0.127 0.636 -1.339 -1.106 0.005 RESID 82 (L): 1.680 -0.113 1.461 -0.497 -1.071 0.199 RESID 83 (S): 0.322 0.132 0.742 -0.256 0.483 0.501 RESID 84 (G): 4.527 ----- -1.501 0.813 ----- -0.265 RESID 85 (K): -4.564 -0.551 1.378 0.422 0.638 -0.177 RESID 86 (L): -0.346 -0.568 -0.757 0.564 0.485 0.598 RESID 87 (T): -13.946 -0.671 -1.944 -3.907 -0.512 -1.937 RESID 88 (D): -2.469 -0.131 1.141 0.428 -0.686 -0.519 RESID 89 (E): -1.519 -0.253 0.878 -0.512 -0.775 -0.472 RESID 90 (K): 1.612 -0.070 0.233 -0.252 -0.433 0.098 RESID 91 (E): -2.590 -0.028 -2.553 -0.070 -1.094 1.387 RESID 92 (Y): -1.824 0.431 -0.752 -0.008 1.641 -0.352 RESID 93 (A): 1.449 -0.048 2.429 0.957 -0.579 -0.189 RESID 94 (Y): 1.923 -0.255 -0.153 1.477 -2.628 0.448 RESID 95 (L): 0.863 -0.559 0.742 0.537 -0.426 -0.432 RESID 96 (K): 2.675 -0.315 1.062 2.023 0.013 0.110 RESID 97 (G): 7.032 ----- -1.454 1.050 ----- 1.306 RESID 98 (V): 4.598 -0.136 -0.474 -0.287 -0.997 0.448 RESID 99 (V): 6.615 -0.278 -0.309 1.331 -0.083 0.316 RESID 100 (P): ----- -0.167 ----- 0.370 -0.041 ----- RESID 101 (K): 2.304 0.224 -0.437 0.101 0.081 0.014 RESID 102 (G): 2.865 ----- -0.458 -0.451 ----- 0.264 RESID 103 (W): -2.049 -0.026 -0.252 -0.126 -0.229 0.545 RESID 104 (E): 7.935 -0.093 0.271 1.913 -1.081 1.202 RESID 105 (G): ----- ----- ----- 0.065 ----- ----- RESID 106 (T): -5.217 -0.132 0.244 1.652 1.645 0.140 RESID 107 (G): -0.405 ----- -0.722 -0.018 ----- 0.293 RESID 108 (K): -0.336 0.031 0.138 -0.170 1.142 0.343 RESID 109 (T): -1.432 -0.109 0.795 -0.322 1.124 0.605 RESID 110 (W): -2.148 -0.242 -1.162 0.176 0.616 0.384 RESID 111 (D): -4.518 -0.066 ----- -0.366 0.721 -0.545 RESID 112 (D): -3.968 -0.267 0.159 0.730 1.082 -0.046 RESID 113 (V): 4.760 -0.144 1.083 0.736 -0.777 0.127 RESID 114 (P): ----- -0.662 ----- 0.589 -0.806 ----- RESID 115 (G): -2.052 ----- ----- 0.355 ----- -0.721 RESID 116 (L): 4.727 -0.631 ----- 1.578 1.288 -0.170 RESID 117 (G): 6.224 ----- ----- 0.467 ----- -0.364 RESID 118 (G): 1.039 ----- ----- 0.387 ----- -0.947 RESID 119 (S): 3.359 ----- ----- 0.462 0.082 0.202 RESID 120 (T): 0.662 -0.093 ----- -0.539 -0.719 0.236 RESID 121 (V): 3.468 0.103 ----- 1.383 1.225 -0.108 RESID 122 (A): 2.661 0.036 ----- 0.642 -0.807 0.068 RESID 123 (L): -1.092 -0.026 0.110 -0.696 0.208 -0.519 RESID 124 (R): -0.719 -0.741 -0.922 4.333 -0.340 -0.090 RESID 125 (I): 0.304 0.034 0.115 0.338 0.652 -0.094 RESID 126 (G): 2.215 ----- 2.057 -0.476 ----- -0.321 RESID 127 (F): -0.220 -0.188 -3.466 1.483 -1.802 0.470 RESID 128 (S): 2.693 0.246 ----- 3.504 0.819 -0.835 RESID 129 (N): -3.936 -0.190 -2.457 0.999 -0.475 0.313 RESID 130 (K): -3.456 -0.140 0.717 0.803 0.731 -0.671 RESID 131 (G): 0.873 ----- 2.508 0.016 ----- 0.644 RESID 132 (K): 4.528 0.765 -1.048 -3.359 -2.157 -1.137 RESID 133 (G): 1.750 ----- -0.375 0.198 ----- -0.656 RESID 134 (H): -2.214 -0.333 0.113 0.275 1.817 -0.297 RESID 135 (D): 1.643 0.385 ----- 1.186 1.292 0.309 RESID 136 (A): 10.392 0.344 ----- -0.028 1.096 3.495 RESID 137 (I): -2.025 0.122 ----- -1.541 -0.700 1.968 RESID 138 (N): 0.370 -0.099 -0.482 1.861 3.135 -1.205 RESID 139 (L): 2.607 -0.912 ----- 2.050 2.048 0.277 RESID 140 (E): -3.124 0.066 ----- -0.932 -0.561 2.202 RESID 141 (L): 4.891 0.058 -1.338 1.539 0.338 1.172 RESID 142 (H): -3.080 0.025 ----- -0.503 -0.913 -0.715 RESID 143 (E): -4.387 0.638 ----- -0.293 -0.134 0.709 RESID 144 (T): -0.584 -0.338 ----- 1.504 -1.983 -0.582 RESID 145 (A): 0.516 -0.954 0.114 0.641 1.972 -0.508 RESID 146 (H): -4.457 0.753 ----- 0.768 -0.117 -0.853 RESID 147 (A): -0.493 0.494 ----- -0.643 -0.090 -0.377 RESID 148 (I): 0.577 -0.277 ----- 0.225 0.275 0.027 RESID 149 (D): -1.416 -0.265 -1.721 -0.493 1.181 0.481 RESID 150 (H): -5.515 0.125 -2.079 0.072 -0.282 -0.494 RESID 151 (I): -3.108 -0.406 -0.282 -1.409 -0.377 0.662 RESID 152 (V): -1.203 -0.050 -0.318 -1.012 -0.321 -0.418 RESID 153 (L): -1.639 0.113 0.145 -1.764 0.033 -0.277 RESID 154 (N): 1.276 -0.224 -0.287 0.140 0.881 -0.643 RESID 155 (D): -1.526 -0.614 0.501 0.070 -1.615 0.758 RESID 156 (I): 2.207 0.448 1.376 0.231 -0.223 -1.212 RESID 157 (S): 6.767 0.023 1.670 -0.502 -1.482 1.308 RESID 158 (K): -2.870 -0.023 -0.173 -0.609 0.215 -0.047 RESID 159 (S): 0.115 -0.056 -0.781 0.619 1.770 0.017 RESID 160 (A): -4.857 -0.081 ----- 0.751 -0.990 0.173 RESID 161 (Q): -2.035 0.011 0.315 0.723 -0.196 0.431 RESID 162 (F): -2.675 -0.104 -0.078 0.941 0.213 -0.048 RESID 163 (K): -0.608 -0.139 0.021 0.489 -0.886 0.843 RESID 164 (Q): -0.560 -0.026 -0.066 -0.244 -0.153 -0.139 RESID 165 (I): 2.625 -0.528 0.228 1.469 0.097 -0.299 RESID 166 (F): -0.150 -0.398 -0.142 0.535 0.605 0.161 RESID 167 (A): 1.179 -0.257 -0.306 -0.633 -0.223 -0.292 RESID 168 (K): -2.632 -0.083 -0.155 -0.585 0.888 -0.803 RESID 169 (E): -0.940 -0.327 -1.526 0.722 0.245 -0.128 RESID 170 (G): -1.982 ----- -1.030 -0.354 ----- 0.016 RESID 171 (R): 0.828 -0.206 2.924 -0.046 -1.718 -0.194 RESID 172 (S): -0.268 -0.075 -2.655 -0.033 0.571 -0.005 RESID 173 (L): 5.893 0.022 0.096 -1.583 0.830 1.135 RESID 174 (G): -0.915 ----- -1.166 -0.294 ----- 0.006 RESID 175 (N): 0.404 0.015 ----- -1.296 -0.717 0.051 RESID 176 (V): -0.930 -0.475 0.375 2.040 0.521 -0.258 RESID 177 (N): -0.516 0.032 -2.542 -1.618 -0.778 0.336 RESID 178 (Y): -1.231 0.297 ----- -1.235 1.048 -0.103 RESID 179 (L): 0.798 -0.228 ----- 0.683 -0.153 -0.021 RESID 180 (G): -11.786 ----- ----- -0.495 ----- -1.250 RESID 181 (V): -2.208 0.042 0.381 0.042 1.025 -0.665 RESID 182 (Y): 3.748 0.170 0.492 -1.256 -0.037 -0.351 RESID 183 (P): ----- -0.924 ----- 0.366 -2.049 ----- RESID 184 (E): -0.036 0.170 2.513 -0.265 -0.412 1.807 RESID 185 (E): 0.153 0.241 ----- -1.354 -1.260 -0.144 RESID 186 (F): -1.363 0.116 1.432 2.774 0.362 0.323 RESID 187 (F): -2.179 -0.409 -1.863 1.824 0.897 0.433 RESID 188 (A): -0.292 -0.128 -1.182 -0.499 -2.513 -1.208 RESID 189 (E): -2.146 0.376 0.384 -1.523 1.063 -0.076 RESID 190 (S): 0.677 -0.571 -1.416 1.750 -1.075 0.112 RESID 191 (F): -0.120 -0.542 0.371 0.041 0.792 -0.331 RESID 192 (A): -1.735 0.003 -0.553 0.728 -0.109 -0.366 RESID 193 (Y): -2.346 -0.389 0.988 -1.015 0.794 0.247 RESID 194 (Y): -1.300 -0.688 1.630 0.702 -0.460 0.398 RESID 195 (Y): -4.851 0.069 -0.700 -0.080 1.103 -0.385 RESID 196 (L): 4.606 -0.044 -1.559 2.983 -3.369 -0.214 RESID 197 (N): -5.134 -0.401 -1.384 0.584 -2.324 -0.173 RESID 198 (Q): -5.619 0.839 0.250 -0.767 0.501 -0.327 RESID 199 (D): 3.032 -0.037 1.618 -0.424 0.552 -0.373 RESID 200 (T): 3.847 -0.271 ----- 0.248 1.453 1.047 RESID 201 (N): 4.100 -0.545 -0.768 1.986 1.289 -0.234 RESID 202 (S): -2.858 -0.137 0.819 -0.494 -0.245 -0.228 RESID 203 (K): 1.115 -0.068 0.121 0.251 -0.307 0.235 RESID 204 (L): 0.169 -0.295 -1.389 0.550 0.203 -0.236 RESID 205 (K): -2.206 -0.866 -1.778 0.249 0.225 -0.658 RESID 206 (S): -5.747 -0.186 -0.536 -0.362 0.066 -0.349 RESID 207 (A): -1.016 0.157 1.880 0.084 0.518 -0.099 RESID 208 (C): -0.864 -0.483 -1.738 -1.578 1.193 0.151 RESID 209 (P): ----- -0.149 ----- -0.131 -0.177 ----- RESID 210 (Q): 5.280 0.007 1.561 1.246 0.799 2.511 RESID 211 (T): 8.221 -0.468 ----- 1.728 -0.603 1.076 RESID 212 (Y): -0.214 -0.539 -0.199 1.336 0.789 0.759 RESID 213 (S): -2.379 0.034 -0.538 0.187 -0.286 0.093 RESID 214 (F): 0.490 -0.214 1.692 0.337 -0.019 0.070 RESID 215 (L): 0.111 -0.015 1.277 0.060 -0.412 -0.109 RESID 216 (Q): 3.013 -0.117 0.478 -0.101 1.574 -0.066 RESID 217 (N): -0.082 -0.201 0.458 0.527 0.098 0.588 RESID 218 (L): 0.396 -0.317 -0.188 0.459 1.286 0.075 RESID 219 (A): -5.019 -0.472 -2.011 -2.447 -0.380 -1.754 DATA CS_STAT_INFO N RMS: 3.326 ppm Count: 183 Average Difference: 0.016 +/- 3.335 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 205 Average Difference: 0.090 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 153 Average Difference: 0.062 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 191 Average Difference: -0.212 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 175 Average Difference: 0.031 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 184 Average Difference: -0.019 +/- 0.700 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 115.148 1.238 RESID 29 (T): HA 4.221 4.221 4.045 0.176 RESID 29 (T): C 176.111 176.111 176.343 -0.232 RESID 29 (T): CA 64.034 64.034 65.086 -1.052 RESID 29 (T): CB 68.958 68.958 68.504 0.454 RESID 29 (T): H 8.428 8.428 8.723 -0.295 RESID 30 (T): N 116.312 116.312 118.233 -1.921 RESID 30 (T): HA 4.111 4.111 4.222 -0.111 RESID 30 (T): C 175.925 175.925 176.526 -0.601 RESID 30 (T): CA 64.324 64.324 66.585 -2.261 RESID 30 (T): CB 69.180 69.180 68.368 0.812 RESID 30 (T): H 8.171 8.171 8.264 -0.093 RESID 31 (I): N 121.502 121.502 121.267 0.235 RESID 31 (I): HA 3.796 3.796 3.824 -0.028 RESID 31 (I): C 177.823 177.823 177.934 -0.111 RESID 31 (I): CA 64.297 64.297 64.953 -0.656 RESID 31 (I): CB 37.118 37.118 37.449 -0.331 RESID 31 (I): H 7.928 7.928 7.507 0.421 RESID 32 (Q): N 119.789 119.789 119.165 0.624 RESID 32 (Q): HA 3.868 3.868 3.972 -0.104 RESID 32 (Q): C 178.493 178.493 178.401 0.092 RESID 32 (Q): CA 59.085 59.085 58.931 0.154 RESID 32 (Q): CB 28.306 28.306 28.066 0.240 RESID 32 (Q): H 8.089 8.089 8.037 0.052 RESID 33 (Q): N 119.307 119.307 118.974 0.333 RESID 33 (Q): HA 4.114 4.114 4.027 0.087 RESID 33 (Q): C 178.697 178.697 178.706 -0.009 RESID 33 (Q): CA 58.895 58.895 58.943 -0.048 RESID 33 (Q): CB 28.105 28.105 28.595 -0.490 RESID 33 (Q): H 8.137 8.137 7.927 0.210 RESID 34 (N): N 119.981 119.981 118.522 1.459 RESID 34 (N): HA 4.362 4.362 4.535 -0.173 RESID 34 (N): C 178.325 178.325 177.508 0.817 RESID 34 (N): CA 55.425 55.425 55.205 0.220 RESID 34 (N): CB 36.977 36.977 38.206 -1.230 RESID 34 (N): H 8.415 8.415 8.478 -0.063 RESID 35 (K): N 121.518 121.518 120.530 0.988 RESID 35 (K): HA 3.832 3.832 4.068 -0.236 RESID 35 (K): C 179.349 179.349 178.303 1.046 RESID 35 (K): CA 60.893 60.893 59.490 1.403 RESID 35 (K): CB 31.599 31.599 32.401 -0.802 RESID 35 (K): H 8.702 8.702 8.270 0.432 RESID 36 (D): N 122.322 122.322 119.514 2.808 RESID 36 (D): HA 4.446 4.446 4.448 -0.002 RESID 36 (D): C 180.130 180.130 177.956 2.174 RESID 36 (D): CA 57.748 57.748 57.430 0.318 RESID 36 (D): CB 39.817 39.817 40.992 -1.175 RESID 36 (D): H 8.175 8.175 7.677 0.498 RESID 37 (T): N 121.354 121.354 116.787 4.567 RESID 37 (T): HA 3.843 3.843 4.000 -0.157 RESID 37 (T): C 176.949 176.949 176.704 0.245 RESID 37 (T): CA 67.086 67.086 66.382 0.704 RESID 37 (T): CB 67.656 67.656 68.930 -1.274 RESID 37 (T): H 8.507 8.507 7.531 0.976 RESID 38 (L): N 119.940 119.940 121.274 -1.334 RESID 38 (L): HA 3.948 3.948 4.013 -0.065 RESID 38 (L): C 178.790 178.790 178.160 0.630 RESID 38 (L): CA 58.147 58.147 57.694 0.453 RESID 38 (L): CB 41.414 41.414 41.722 -0.308 RESID 38 (L): H 8.688 8.688 8.314 0.374 RESID 39 (S): N 116.718 116.718 114.057 2.661 RESID 39 (S): HA 4.404 4.404 4.139 0.265 RESID 39 (S): C 175.739 175.739 176.324 -0.585 RESID 39 (S): CA 61.659 61.659 60.711 0.948 RESID 39 (S): CB 62.751 62.751 63.089 -0.338 RESID 39 (S): H 8.220 8.220 7.801 0.419 RESID 40 (Q): N 118.085 118.085 117.924 0.161 RESID 40 (Q): HA 4.420 4.420 4.214 0.206 RESID 40 (Q): C 175.776 175.776 177.407 -1.631 RESID 40 (Q): CA 55.942 55.942 58.081 -2.139 RESID 40 (Q): CB 29.351 29.351 29.119 0.232 RESID 40 (Q): H 7.492 7.492 7.789 -0.297 RESID 41 (I): N 115.794 115.794 110.728 5.066 RESID 41 (I): HA 4.332 4.332 4.369 -0.037 RESID 41 (I): C 174.455 174.455 174.578 -0.123 RESID 41 (I): CA 62.334 62.334 60.850 1.484 RESID 41 (I): CB 41.413 41.413 39.939 1.474 RESID 41 (I): H 7.520 7.520 7.552 -0.032 RESID 42 (V): N 120.293 120.293 122.087 -1.794 RESID 42 (V): HA 4.476 4.476 4.817 -0.341 RESID 42 (V): C 175.683 175.683 174.496 1.187 RESID 42 (V): CA 62.351 62.351 60.655 1.696 RESID 42 (V): CB 31.716 31.716 34.472 -2.756 RESID 42 (V): H 8.052 8.052 7.603 0.449 RESID 43 (V): N 129.863 129.863 124.402 5.461 RESID 43 (V): HA 4.146 4.146 4.443 -0.297 RESID 43 (V): C 174.995 174.995 173.620 1.375 RESID 43 (V): CA 61.044 61.044 60.253 0.791 RESID 43 (V): CB 33.869 33.869 35.399 -1.530 RESID 43 (V): H 8.865 8.865 8.485 0.380 RESID 44 (F): N 126.292 126.292 124.757 1.535 RESID 44 (F): HA 4.420 4.420 5.282 -0.862 RESID 44 (F): C 173.376 173.376 174.790 -1.414 RESID 44 (F): CA 56.797 56.797 54.830 1.967 RESID 44 (F): CB 37.723 37.723 39.267 -1.544 RESID 44 (F): H 8.624 8.624 8.462 0.162 RESID 45 (P): HA 4.592 4.592 4.447 0.145 RESID 45 (P): CA 62.577 62.577 62.477 0.100 RESID 45 (P): CB 31.511 31.511 32.302 -0.791 RESID 46 (T): N 110.574 110.574 111.997 -1.423 RESID 46 (T): HA 4.366 4.366 4.503 -0.137 RESID 46 (T): C 175.620 175.620 175.900 -0.280 RESID 46 (T): CA 62.019 62.019 61.510 0.509 RESID 46 (T): CB 69.784 69.784 68.774 1.010 RESID 46 (T): H 8.258 8.258 8.264 -0.006 RESID 47 (G): N 110.375 110.375 109.553 0.822 RESID 47 (G): C 173.358 173.358 173.657 -0.299 RESID 47 (G): CA 44.476 44.476 44.404 0.072 RESID 47 (G): H 8.077 8.077 7.881 0.196 RESID 48 (N): HA 4.680 4.680 4.797 -0.117 RESID 48 (N): CA 53.740 53.740 53.355 0.385 RESID 48 (N): CB 38.528 38.528 38.519 0.009 RESID 49 (Y): N 118.289 118.289 120.437 -2.148 RESID 49 (Y): HA 4.698 4.698 4.871 -0.173 RESID 49 (Y): C 172.874 172.874 173.773 -0.899 RESID 49 (Y): CA 55.897 55.897 56.393 -0.496 RESID 49 (Y): CB 39.307 39.307 39.504 -0.197 RESID 49 (Y): H 7.747 7.747 8.162 -0.415 RESID 50 (D): N 118.670 118.670 122.800 -4.130 RESID 50 (D): HA 4.497 4.497 4.652 -0.155 RESID 50 (D): C 175.479 175.479 177.354 -1.875 RESID 50 (D): CA 53.106 53.106 53.166 -0.060 RESID 50 (D): CB 39.654 39.654 40.118 -0.464 RESID 50 (D): H 8.869 8.869 8.939 -0.070 RESID 51 (K): N 128.533 128.533 124.769 3.764 RESID 51 (K): HA 3.870 3.870 3.813 0.057 RESID 51 (K): C 178.623 178.623 178.719 -0.096 RESID 51 (K): CA 59.363 59.363 58.850 0.513 RESID 51 (K): CB 32.232 32.232 31.790 0.442 RESID 51 (K): H 7.997 7.997 7.815 0.182 RESID 52 (N): N 117.129 117.129 117.938 -0.809 RESID 52 (N): HA 4.441 4.441 4.439 0.002 RESID 52 (N): C 178.325 178.325 177.871 0.454 RESID 52 (N): CA 56.257 56.257 56.283 -0.026 RESID 52 (N): CB 37.753 37.753 37.987 -0.234 RESID 52 (N): H 8.194 8.194 8.184 0.010 RESID 53 (E): N 123.137 123.137 120.840 2.297 RESID 53 (E): HA 4.392 4.392 4.218 0.174 RESID 53 (E): C 178.437 178.437 178.178 0.259 RESID 53 (E): CA 57.385 57.385 58.939 -1.554 RESID 53 (E): CB 28.631 28.631 29.288 -0.657 RESID 53 (E): H 8.005 8.005 7.980 0.025 RESID 54 (A): N 121.708 121.708 123.124 -1.416 RESID 54 (A): HA 4.164 4.164 4.169 -0.005 RESID 54 (A): C 179.080 179.080 179.644 -0.564 RESID 54 (A): CA 55.653 55.653 55.408 0.245 RESID 54 (A): CB 18.717 18.717 18.518 0.199 RESID 54 (A): H 8.428 8.428 8.088 0.340 RESID 55 (N): N 114.227 114.227 117.705 -3.478 RESID 55 (N): HA 4.483 4.483 4.522 -0.039 RESID 55 (N): C 177.637 177.637 177.475 0.162 RESID 55 (N): CA 55.932 55.932 55.778 0.154 RESID 55 (N): CB 37.830 37.830 38.136 -0.306 RESID 55 (N): H 8.259 8.259 8.298 -0.039 RESID 56 (A): N 124.291 124.291 122.881 1.410 RESID 56 (A): HA 4.142 4.142 4.044 0.098 RESID 56 (A): C 180.223 180.223 179.860 0.363 RESID 56 (A): CA 55.383 55.383 55.135 0.248 RESID 56 (A): CB 17.921 17.921 18.320 -0.399 RESID 56 (A): H 7.923 7.923 8.049 -0.126 RESID 57 (M): N 117.868 117.868 118.447 -0.579 RESID 57 (M): HA 4.149 4.149 4.096 0.053 RESID 57 (M): C 178.623 178.623 178.875 -0.252 RESID 57 (M): CA 59.273 59.273 59.687 -0.414 RESID 57 (M): CB 34.742 34.742 32.853 1.889 RESID 57 (M): H 7.947 7.947 8.448 -0.501 RESID 58 (V): N 118.931 118.931 119.009 -0.078 RESID 58 (V): HA 3.387 3.387 3.631 -0.244 RESID 58 (V): C 177.265 177.265 177.970 -0.705 RESID 58 (V): CA 67.555 67.555 66.630 0.925 RESID 58 (V): CB 31.151 31.151 31.202 -0.051 RESID 58 (V): H 7.757 7.757 8.268 -0.511 RESID 59 (N): N 117.092 117.092 118.953 -1.861 RESID 59 (N): HA 4.215 4.215 4.485 -0.270 RESID 59 (N): C 178.139 178.139 177.366 0.773 RESID 59 (N): CA 56.197 56.197 56.430 -0.233 RESID 59 (N): CB 37.813 37.813 38.634 -0.821 RESID 59 (N): H 8.290 8.290 8.453 -0.163 RESID 60 (R): N 119.679 119.679 119.348 0.331 RESID 60 (R): HA 4.103 4.103 4.043 0.060 RESID 60 (R): C 179.734 179.734 178.100 1.634 RESID 60 (R): CA 60.789 60.789 59.277 1.512 RESID 60 (R): CB 30.898 30.898 30.177 0.721 RESID 60 (R): H 7.739 7.739 8.312 -0.573 RESID 61 (L): N 119.644 119.644 117.858 1.786 RESID 61 (L): HA 3.842 3.842 4.250 -0.408 RESID 61 (L): C 177.786 177.786 178.325 -0.539 RESID 61 (L): CA 57.799 57.799 56.543 1.256 RESID 61 (L): CB 42.585 42.585 42.233 0.353 RESID 61 (L): H 8.027 8.027 7.978 0.049 RESID 62 (A): N 117.508 117.508 121.553 -4.045 RESID 62 (A): HA 3.775 3.775 4.120 -0.345 RESID 62 (A): C 175.981 175.981 179.307 -3.326 RESID 62 (A): CA 53.466 53.466 54.444 -0.978 RESID 62 (A): CB 17.557 17.557 18.708 -1.151 RESID 62 (A): H 7.817 7.817 8.062 -0.245 RESID 63 (N): N 114.803 114.803 115.800 -0.997 RESID 63 (N): HA 4.596 4.596 4.674 -0.078 RESID 63 (N): C 177.060 177.060 174.465 2.595 RESID 63 (N): CA 53.748 53.748 53.139 0.609 RESID 63 (N): CB 39.344 39.344 37.202 2.142 RESID 63 (N): H 7.384 7.384 8.047 -0.663 RESID 64 (I): N 119.980 119.980 118.503 1.477 RESID 64 (I): HA 2.389 2.389 3.493 -1.104 RESID 64 (I): C 173.581 173.581 175.551 -1.970 RESID 64 (I): CA 63.025 63.025 60.890 2.135 RESID 64 (I): CB 37.345 37.345 38.667 -1.322 RESID 64 (I): H 7.580 7.580 7.575 0.005 RESID 65 (D): HA 4.267 4.267 4.748 -0.481 RESID 65 (D): CA 56.260 56.260 53.897 2.363 RESID 65 (D): CB 43.035 43.035 43.769 -0.734 RESID 65 (D): H 5.020 5.020 8.246 -3.226 RESID 66 (G): N 113.164 113.164 110.594 2.570 RESID 66 (G): C 175.423 175.423 175.575 -0.152 RESID 66 (G): CA 48.067 48.067 47.171 0.896 RESID 66 (G): H 9.138 9.138 8.797 0.341 RESID 67 (K): N 120.670 120.670 122.039 -1.369 RESID 67 (K): HA 3.974 3.974 3.914 0.060 RESID 67 (K): C 180.391 180.391 178.826 1.565 RESID 67 (K): CA 59.498 59.498 58.924 0.574 RESID 67 (K): CB 31.691 31.691 31.848 -0.157 RESID 67 (K): H 9.108 9.108 8.481 0.627 RESID 68 (Y): N 116.278 116.278 118.768 -2.490 RESID 68 (Y): HA 4.422 4.422 4.492 -0.070 RESID 68 (Y): C 178.288 178.288 177.734 0.554 RESID 68 (Y): CA 58.553 58.553 59.928 -1.375 RESID 68 (Y): CB 38.083 38.083 38.104 -0.021 RESID 68 (Y): H 7.214 7.214 7.206 0.008 RESID 69 (L): N 116.701 116.701 120.926 -4.225 RESID 69 (L): HA 3.806 3.806 3.932 -0.126 RESID 69 (L): C 178.344 178.344 178.921 -0.577 RESID 69 (L): CA 58.003 58.003 58.122 -0.119 RESID 69 (L): CB 41.414 41.414 41.317 0.097 RESID 69 (L): H 7.111 7.111 7.764 -0.653 RESID 70 (N): N 116.788 116.788 116.728 0.060 RESID 70 (N): HA 4.221 4.221 4.351 -0.130 RESID 70 (N): C 177.432 177.432 176.856 0.576 RESID 70 (N): CA 56.482 56.482 56.316 0.166 RESID 70 (N): CB 37.925 37.925 38.412 -0.487 RESID 70 (N): H 8.900 8.900 8.708 0.192 RESID 71 (A): N 121.526 121.526 123.052 -1.526 RESID 71 (A): HA 4.234 4.234 4.115 0.119 RESID 71 (A): C 180.837 180.837 179.823 1.014 RESID 71 (A): CA 54.952 54.952 54.965 -0.013 RESID 71 (A): CB 19.362 19.362 18.425 0.937 RESID 71 (A): H 7.214 7.214 7.537 -0.323 RESID 72 (L): N 120.223 120.223 118.920 1.303 RESID 72 (L): HA 3.786 3.786 3.878 -0.092 RESID 72 (L): C 178.474 178.474 178.803 -0.329 RESID 72 (L): CA 58.426 58.426 57.713 0.713 RESID 72 (L): CB 40.610 40.610 41.505 -0.895 RESID 72 (L): H 8.165 8.165 8.274 -0.109 RESID 73 (K): N 119.642 119.642 120.596 -0.954 RESID 73 (K): HA 4.067 4.067 3.929 0.138 RESID 73 (K): C 180.651 180.651 179.722 0.929 RESID 73 (K): CA 59.408 59.408 59.515 -0.107 RESID 73 (K): CB 32.025 32.025 32.302 -0.277 RESID 73 (K): H 7.828 7.828 8.201 -0.373 RESID 74 (Q): N 120.131 120.131 117.111 3.020 RESID 74 (Q): HA 3.999 3.999 4.241 -0.242 RESID 74 (Q): C 176.688 176.688 177.691 -1.003 RESID 74 (Q): CA 58.477 58.477 57.683 0.794 RESID 74 (Q): CB 28.201 28.201 28.627 -0.426 RESID 74 (Q): H 8.422 8.422 8.254 0.168 RESID 75 (N): N 114.522 114.522 116.118 -1.596 RESID 75 (N): HA 4.568 4.568 4.757 -0.189 RESID 75 (N): C 173.190 173.190 174.488 -1.298 RESID 75 (N): CA 54.040 54.040 53.635 0.405 RESID 75 (N): CB 39.974 39.974 39.058 0.916 RESID 75 (N): H 7.323 7.323 7.766 -0.443 RESID 76 (N): N 115.310 115.310 115.598 -0.288 RESID 76 (N): HA 4.378 4.378 4.300 0.078 RESID 76 (N): C 173.469 173.469 173.708 -0.239 RESID 76 (N): CA 54.302 54.302 54.147 0.155 RESID 76 (N): CB 36.823 36.823 36.565 0.258 RESID 76 (N): H 8.114 8.114 7.923 0.191 RESID 77 (L): N 120.098 120.098 120.073 0.025 RESID 77 (L): HA 4.237 4.237 4.564 -0.327 RESID 77 (L): C 175.721 175.721 175.245 0.476 RESID 77 (L): CA 55.099 55.099 54.433 0.666 RESID 77 (L): CB 42.045 42.045 44.363 -2.318 RESID 77 (L): H 7.592 7.592 7.711 -0.119 RESID 78 (K): N 122.536 122.536 121.410 1.126 RESID 78 (K): HA 5.144 5.144 4.969 0.175 RESID 78 (K): CA 52.881 52.881 53.587 -0.706 RESID 78 (K): CB 33.427 33.427 35.697 -2.270 RESID 78 (K): H 8.044 8.044 8.231 -0.187 RESID 79 (I): N 122.630 122.630 121.721 0.909 RESID 79 (I): HA 4.228 4.228 4.609 -0.381 RESID 79 (I): C 174.139 174.139 174.615 -0.476 RESID 79 (I): CA 60.255 60.255 58.749 1.506 RESID 79 (I): CB 39.561 39.561 37.264 2.296 RESID 79 (I): H 8.163 8.163 8.926 -0.763 RESID 80 (K): N 127.357 127.357 128.669 -1.312 RESID 80 (K): HA 4.471 4.471 4.549 -0.078 RESID 80 (K): C 174.530 174.530 174.852 -0.322 RESID 80 (K): CA 55.821 55.821 54.879 0.942 RESID 80 (K): CB 33.978 33.978 33.623 0.355 RESID 80 (K): H 8.610 8.610 9.053 -0.443 RESID 81 (L): N 124.666 124.666 126.874 -2.208 RESID 81 (L): HA 5.037 5.037 4.989 0.048 RESID 81 (L): C 175.944 175.944 175.791 0.153 RESID 81 (L): CA 53.106 53.106 54.834 -1.728 RESID 81 (L): CB 41.533 41.533 42.405 -0.872 RESID 81 (L): H 8.209 8.209 8.499 -0.290 RESID 82 (L): N 120.621 120.621 120.255 0.366 RESID 82 (L): HA 4.715 4.715 4.792 -0.077 RESID 82 (L): C 177.786 177.786 175.385 2.401 RESID 82 (L): CA 53.241 53.241 54.443 -1.202 RESID 82 (L): CB 43.935 43.935 45.051 -1.116 RESID 82 (L): H 9.014 9.014 8.908 0.106 RESID 83 (S): N 115.904 115.904 115.686 0.218 RESID 83 (S): HA 4.679 4.679 4.682 -0.003 RESID 83 (S): C 174.827 174.827 175.430 -0.603 RESID 83 (S): CA 57.899 57.899 58.178 -0.279 RESID 83 (S): CB 64.191 64.191 63.945 0.246 RESID 83 (S): H 9.197 9.197 8.910 0.287 RESID 84 (G): N 112.888 112.888 110.214 2.674 RESID 84 (G): C 171.888 171.888 172.882 -0.994 RESID 84 (G): CA 44.193 44.193 44.154 0.039 RESID 84 (G): H 7.442 7.442 8.152 -0.710 RESID 85 (K): N 115.351 115.351 118.577 -3.226 RESID 85 (K): HA 3.856 3.856 4.267 -0.411 RESID 85 (K): C 179.758 179.758 178.454 1.304 RESID 85 (K): CA 56.482 56.482 55.869 0.613 RESID 85 (K): CB 33.762 33.762 32.834 0.928 RESID 85 (K): H 8.114 8.114 8.134 -0.020 RESID 86 (L): N 124.335 124.335 124.587 -0.252 RESID 86 (L): HA 3.626 3.626 4.239 -0.613 RESID 86 (L): C 177.488 177.488 178.043 -0.555 RESID 86 (L): CA 58.958 58.958 58.524 0.434 RESID 86 (L): CB 42.734 42.734 42.361 0.373 RESID 86 (L): H 9.287 9.287 8.394 0.893 RESID 87 (T): N 97.035 97.035 106.587 -9.552 RESID 87 (T): HA 3.598 3.598 4.290 -0.692 RESID 87 (T): C 173.748 173.748 175.671 -1.923 RESID 87 (T): CA 61.061 61.061 63.650 -2.589 RESID 87 (T): CB 67.683 67.683 68.138 -0.455 RESID 87 (T): H 6.446 6.446 8.022 -1.576 RESID 88 (D): N 117.919 117.919 121.312 -3.393 RESID 88 (D): HA 4.592 4.592 4.543 0.049 RESID 88 (D): C 177.302 177.302 176.417 0.885 RESID 88 (D): CA 54.900 54.900 55.626 -0.726 RESID 88 (D): CB 40.967 40.967 41.335 -0.368 RESID 88 (D): H 7.095 7.095 7.691 -0.596 RESID 89 (E): N 119.162 119.162 120.114 -0.952 RESID 89 (E): HA 4.219 4.219 4.325 -0.106 RESID 89 (E): C 177.823 177.823 177.483 0.340 RESID 89 (E): CA 54.778 54.778 55.957 -1.179 RESID 89 (E): CB 30.067 30.067 29.780 0.287 RESID 89 (E): H 7.323 7.323 7.987 -0.664 RESID 90 (K): N 124.490 124.490 126.601 -2.111 RESID 90 (K): HA 3.852 3.852 3.912 -0.060 RESID 90 (K): C 178.958 178.958 178.466 0.492 RESID 90 (K): CA 59.858 59.858 60.014 -0.156 RESID 90 (K): CB 32.052 32.052 32.348 -0.296 RESID 90 (K): H 8.730 8.730 8.691 0.039 RESID 91 (E): N 117.474 117.474 120.155 -2.681 RESID 91 (E): HA 3.956 3.956 3.933 0.023 RESID 91 (E): C 176.018 176.018 177.703 -1.685 RESID 91 (E): CA 58.373 58.373 58.504 -0.131 RESID 91 (E): CB 27.805 27.805 28.847 -1.042 RESID 91 (E): H 10.010 10.010 8.671 1.339 RESID 92 (Y): N 115.412 115.412 116.078 -0.666 RESID 92 (Y): HA 4.733 4.733 4.771 -0.038 RESID 92 (Y): C 175.628 175.628 176.095 -0.467 RESID 92 (Y): CA 55.909 55.909 55.975 -0.066 RESID 92 (Y): CB 38.011 38.011 38.078 -0.066 RESID 92 (Y): H 7.211 7.211 7.508 -0.297 RESID 93 (A): N 124.948 124.948 124.021 0.927 RESID 93 (A): HA 4.146 4.146 4.129 0.017 RESID 93 (A): C 180.130 180.130 177.716 2.414 RESID 93 (A): CA 55.087 55.087 54.556 0.531 RESID 93 (A): CB 17.737 17.737 18.697 -0.960 RESID 93 (A): H 7.385 7.385 7.445 -0.060 RESID 94 (Y): N 115.280 115.280 113.478 1.802 RESID 94 (Y): HA 4.311 4.311 4.427 -0.116 RESID 94 (Y): C 175.628 175.628 175.855 -0.227 RESID 94 (Y): CA 58.639 58.639 57.144 1.495 RESID 94 (Y): CB 36.182 36.182 37.769 -1.587 RESID 94 (Y): H 8.109 8.109 8.047 0.062 RESID 95 (L): N 122.115 122.115 119.796 2.319 RESID 95 (L): HA 3.733 3.733 4.089 -0.356 RESID 95 (L): C 176.446 176.446 176.280 0.166 RESID 95 (L): CA 54.141 54.141 53.597 0.544 RESID 95 (L): CB 40.424 40.424 41.395 -0.971 RESID 95 (L): H 7.120 7.120 7.505 -0.385 RESID 96 (K): N 119.941 119.941 118.696 1.245 RESID 96 (K): HA 4.159 4.159 4.249 -0.090 RESID 96 (K): C 178.995 178.995 177.892 1.103 RESID 96 (K): CA 58.352 58.352 58.556 -0.204 RESID 96 (K): CB 32.603 32.603 32.442 0.161 RESID 96 (K): H 7.409 7.409 7.975 -0.566 RESID 97 (G): N 115.022 115.022 105.959 9.063 RESID 97 (G): C 173.277 173.277 174.610 -1.333 RESID 97 (G): CA 46.001 46.001 44.534 1.467 RESID 97 (G): H 9.784 9.784 8.395 1.389 RESID 98 (V): N 122.882 122.882 118.548 4.334 RESID 98 (V): HA 4.021 4.021 4.084 -0.063 RESID 98 (V): C 174.697 174.697 175.231 -0.534 RESID 98 (V): CA 62.472 62.472 62.751 -0.279 RESID 98 (V): CB 31.691 31.691 32.229 -0.538 RESID 98 (V): H 8.173 8.173 7.505 0.668 RESID 99 (V): N 130.243 130.243 125.233 5.010 RESID 99 (V): HA 4.237 4.237 4.506 -0.269 RESID 99 (V): C 174.640 174.640 174.846 -0.206 RESID 99 (V): CA 60.758 60.758 58.820 1.938 RESID 99 (V): CB 33.149 33.149 33.006 0.143 RESID 99 (V): H 8.826 8.826 8.230 0.596 RESID 100 (P): HA 4.113 4.113 4.436 -0.323 RESID 100 (P): CA 62.026 62.026 62.017 0.009 RESID 100 (P): CB 31.150 31.150 31.554 -0.404 RESID 101 (K): N 123.142 123.142 122.754 0.388 RESID 101 (K): HA 4.182 4.182 4.114 0.068 RESID 101 (K): C 177.693 177.693 177.976 -0.283 RESID 101 (K): CA 57.832 57.832 57.615 0.217 RESID 101 (K): CB 31.511 31.511 31.551 -0.040 RESID 101 (K): H 8.346 8.346 8.552 -0.206 RESID 102 (G): N 115.377 115.377 111.128 4.249 RESID 102 (G): C 175.739 175.739 174.735 1.004 RESID 102 (G): CA 45.333 45.333 44.806 0.527 RESID 102 (G): H 9.344 9.344 8.691 0.653 RESID 103 (W): N 120.309 120.309 123.812 -3.503 RESID 103 (W): HA 4.750 4.750 4.815 -0.065 RESID 103 (W): C 176.818 176.818 175.121 1.697 RESID 103 (W): CA 55.694 55.694 54.990 0.704 RESID 103 (W): CB 28.223 28.223 29.847 -1.624 RESID 103 (W): H 8.275 8.275 7.989 0.286 RESID 104 (E): N 125.509 125.509 122.084 3.425 RESID 104 (E): HA 4.050 4.050 4.534 -0.484 RESID 104 (E): C 178.008 178.008 176.060 1.948 RESID 104 (E): CA 60.353 60.353 56.478 3.875 RESID 104 (E): CB 27.646 27.646 30.521 -2.875 RESID 104 (E): H 9.793 9.793 8.742 1.051 RESID 105 (G): CA 45.626 45.626 45.961 -0.334 RESID 106 (T): N 107.900 107.900 118.674 -10.774 RESID 106 (T): HA 4.286 4.286 4.258 0.028 RESID 106 (T): C 176.297 176.297 175.241 1.056 RESID 106 (T): CA 62.841 62.841 61.247 1.594 RESID 106 (T): CB 71.647 71.647 68.103 3.544 RESID 106 (T): H 7.708 7.708 8.327 -0.619 RESID 107 (G): N 110.957 110.957 107.157 3.800 RESID 107 (G): C 173.451 173.451 173.774 -0.323 RESID 107 (G): CA 45.403 45.403 45.674 -0.271 RESID 107 (G): H 8.282 8.282 7.391 0.891 RESID 108 (K): N 120.663 120.663 119.770 0.893 RESID 108 (K): HA 4.495 4.495 4.352 0.143 RESID 108 (K): C 175.925 175.925 174.818 1.107 RESID 108 (K): CA 55.529 55.529 55.007 0.522 RESID 108 (K): CB 34.895 34.895 33.897 0.998 RESID 108 (K): H 7.783 7.783 7.394 0.389 RESID 109 (T): N 109.589 109.589 112.289 -2.700 RESID 109 (T): HA 4.858 4.858 4.914 -0.056 RESID 109 (T): C 176.465 176.465 175.337 1.128 RESID 109 (T): CA 59.751 59.751 60.329 -0.578 RESID 109 (T): CB 72.983 72.983 71.214 1.769 RESID 109 (T): H 8.642 8.642 7.805 0.837 RESID 110 (W): N 120.044 120.044 122.305 -2.261 RESID 110 (W): HA 4.049 4.049 4.256 -0.207 RESID 110 (W): C 177.135 177.135 178.196 -1.061 RESID 110 (W): CA 61.407 61.407 61.708 -0.301 RESID 110 (W): CB 29.801 29.801 29.014 0.787 RESID 110 (W): H 9.185 9.185 8.848 0.337 RESID 111 (D): N 113.992 113.992 118.194 -4.202 RESID 111 (D): HA 4.307 4.307 4.262 0.045 RESID 111 (D): CA 56.257 56.257 56.700 -0.443 RESID 111 (D): CB 40.952 40.952 40.065 0.887 RESID 111 (D): H 8.191 8.191 8.699 -0.508 RESID 112 (D): N 115.237 115.237 118.071 -2.834 RESID 112 (D): HA 4.614 4.614 4.800 -0.186 RESID 112 (D): C 176.390 176.390 176.137 0.253 RESID 112 (D): CA 54.288 54.288 54.224 0.064 RESID 112 (D): CB 42.945 42.945 42.194 0.751 RESID 112 (D): H 7.963 7.963 7.973 -0.010 RESID 113 (V): N 125.463 125.463 121.645 3.818 RESID 113 (V): HA 4.166 4.166 4.206 -0.040 RESID 113 (V): C 176.328 176.328 175.070 1.258 RESID 113 (V): CA 60.893 60.893 61.016 -0.123 RESID 113 (V): CB 32.475 32.475 33.330 -0.855 RESID 113 (V): H 7.611 7.611 7.437 0.174 RESID 114 (P): HA 4.121 4.121 4.321 -0.200 RESID 114 (P): CA 63.780 63.780 63.293 0.487 RESID 114 (P): CB 31.635 31.635 31.821 -0.186 RESID 115 (G): N 104.190 104.190 104.908 -0.718 RESID 115 (G): CA 45.567 45.567 44.962 0.605 RESID 115 (G): H 6.802 6.802 7.463 -0.661 RESID 116 (L): N 121.637 121.637 116.219 5.418 RESID 116 (L): HA 4.485 4.485 5.007 -0.522 RESID 116 (L): CA 55.200 55.200 53.537 1.663 RESID 116 (L): CB 46.027 46.027 44.669 1.358 RESID 116 (L): H 8.846 8.846 8.868 -0.022 RESID 117 (G): N 111.343 111.343 105.416 5.927 RESID 117 (G): CA 44.916 44.916 43.704 1.212 RESID 117 (G): H 8.186 8.186 8.504 -0.318 RESID 118 (G): N 109.698 109.698 107.893 1.805 RESID 118 (G): CA 46.111 46.111 45.336 0.775 RESID 118 (G): H 6.950 6.950 8.018 -1.068 RESID 119 (S): N 119.174 119.174 114.715 4.459 RESID 119 (S): CA 60.625 60.625 59.396 1.229 RESID 119 (S): CB 63.514 63.514 63.586 -0.072 RESID 119 (S): H 8.707 8.707 8.420 0.287 RESID 120 (T): N 110.487 110.487 114.399 -3.912 RESID 120 (T): HA 4.403 4.403 4.684 -0.281 RESID 120 (T): CA 60.078 60.078 61.293 -1.215 RESID 120 (T): CB 71.154 71.154 71.290 -0.136 RESID 120 (T): H 7.486 7.486 7.345 0.141 RESID 121 (V): N 119.656 119.656 119.924 -0.268 RESID 121 (V): HA 4.902 4.902 4.663 0.239 RESID 121 (V): CA 61.228 61.228 59.891 1.337 RESID 121 (V): CB 34.650 34.650 33.815 0.835 RESID 121 (V): H 8.019 8.019 8.325 -0.306 RESID 122 (A): N 130.711 130.711 128.643 2.068 RESID 122 (A): HA 5.415 5.415 5.491 -0.076 RESID 122 (A): CA 50.630 50.630 49.835 0.795 RESID 122 (A): CB 21.779 21.779 22.749 -0.970 RESID 122 (A): H 8.566 8.566 8.360 0.206 RESID 123 (L): N 119.768 119.768 121.734 -1.966 RESID 123 (L): HA 4.789 4.789 4.874 -0.085 RESID 123 (L): C 175.144 175.144 175.062 0.082 RESID 123 (L): CA 53.241 53.241 53.837 -0.596 RESID 123 (L): CB 47.086 47.086 46.251 0.835 RESID 123 (L): H 8.614 8.614 8.989 -0.375 RESID 124 (R): N 122.522 122.522 124.474 -1.952 RESID 124 (R): HA 4.390 4.390 4.955 -0.565 RESID 124 (R): C 175.348 175.348 176.922 -1.574 RESID 124 (R): CA 57.587 57.587 54.331 3.256 RESID 124 (R): CB 31.515 31.515 30.749 0.766 RESID 124 (R): H 8.621 8.621 8.830 -0.209 RESID 125 (I): N 125.895 125.895 126.998 -1.103 RESID 125 (I): HA 4.010 4.010 3.939 0.071 RESID 125 (I): C 177.786 177.786 177.178 0.608 RESID 125 (I): CA 63.639 63.639 63.304 0.334 RESID 125 (I): CB 38.747 38.747 37.679 1.068 RESID 125 (I): H 8.600 8.600 8.880 -0.280 RESID 126 (G): N 117.324 117.324 114.676 2.648 RESID 126 (G): C 176.688 176.688 175.351 1.337 RESID 126 (G): CA 45.499 45.499 46.494 -0.995 RESID 126 (G): H 8.772 8.772 8.646 0.126 RESID 127 (F): N 121.787 121.787 121.089 0.698 RESID 127 (F): HA 4.537 4.537 4.521 0.016 RESID 127 (F): C 174.065 174.065 175.847 -1.782 RESID 127 (F): CA 57.652 57.652 58.508 -0.856 RESID 127 (F): CB 37.185 37.185 38.785 -1.600 RESID 127 (F): H 7.972 7.972 7.738 0.234 RESID 128 (S): N 114.842 114.842 114.653 0.189 RESID 128 (S): HA 4.238 4.238 4.305 -0.067 RESID 128 (S): CA 64.779 64.779 59.790 4.989 RESID 128 (S): CB 63.417 63.417 63.849 -0.432 RESID 128 (S): H 8.256 8.256 7.795 0.461 RESID 129 (N): N 116.238 116.238 117.987 -1.749 RESID 129 (N): HA 4.587 4.587 4.255 0.332 RESID 129 (N): C 173.358 173.358 175.115 -1.757 RESID 129 (N): CA 53.376 53.376 54.686 -1.310 RESID 129 (N): CB 38.534 38.534 38.860 -0.326 RESID 129 (N): H 8.390 8.390 9.229 -0.839 RESID 130 (K): N 119.498 119.498 121.377 -1.879 RESID 130 (K): HA 3.653 3.653 4.319 -0.666 RESID 130 (K): C 177.507 177.507 177.873 -0.366 RESID 130 (K): CA 58.823 58.823 57.299 1.524 RESID 130 (K): CB 33.582 33.582 33.156 0.426 RESID 130 (K): H 7.850 7.850 8.469 -0.619 RESID 131 (G): N 114.608 114.608 113.147 1.461 RESID 131 (G): C 175.721 175.721 174.425 1.296 RESID 131 (G): CA 44.498 44.498 45.270 -0.772 RESID 131 (G): H 7.986 7.986 8.283 -0.297 RESID 132 (K): N 123.722 123.722 119.083 4.639 RESID 132 (K): HA 4.585 4.585 4.260 0.325 RESID 132 (K): C 174.995 174.995 176.933 -1.938 RESID 132 (K): CA 53.241 53.241 55.033 -1.792 RESID 132 (K): CB 28.473 28.473 32.264 -3.791 RESID 132 (K): H 7.401 7.401 7.228 0.173 RESID 133 (G): N 103.872 103.872 107.056 -3.184 RESID 133 (G): C 172.781 172.781 173.265 -0.484 RESID 133 (G): CA 45.445 45.445 45.619 -0.174 RESID 133 (G): H 7.515 7.515 7.980 -0.465 RESID 134 (H): N 113.790 113.790 115.378 -1.588 RESID 134 (H): HA 4.585 4.585 4.737 -0.152 RESID 134 (H): C 173.023 173.023 172.557 0.466 RESID 134 (H): CA 54.636 54.636 54.720 -0.084 RESID 134 (H): CB 33.695 33.695 31.302 2.393 RESID 134 (H): H 7.259 7.259 7.428 -0.169 RESID 135 (D): N 120.750 120.750 118.528 2.222 RESID 135 (D): HA 4.930 4.930 4.636 0.294 RESID 135 (D): CA 53.658 53.658 53.729 -0.071 RESID 135 (D): CB 42.585 42.585 41.761 0.824 RESID 135 (D): H 8.878 8.878 8.463 0.415 RESID 136 (A): N 132.148 132.148 122.391 9.757 RESID 136 (A): HA 4.930 4.930 4.624 0.306 RESID 136 (A): CA 51.840 51.840 51.653 0.187 RESID 136 (A): CB 21.141 21.141 20.240 0.901 RESID 136 (A): H 11.404 11.404 7.853 3.551 RESID 137 (I): N 119.097 119.097 122.355 -3.258 RESID 137 (I): HA 3.954 3.954 3.915 0.039 RESID 137 (I): CA 61.378 61.378 62.631 -1.253 RESID 137 (I): CB 37.922 37.922 38.635 -0.713 RESID 137 (I): H 10.832 10.832 8.375 2.457 RESID 138 (N): N 115.194 115.194 115.791 -0.597 RESID 138 (N): HA 4.804 4.804 4.861 -0.057 RESID 138 (N): C 173.990 173.990 175.243 -1.253 RESID 138 (N): CA 54.788 54.788 52.713 2.075 RESID 138 (N): CB 43.631 43.631 40.114 3.517 RESID 138 (N): H 6.590 6.590 8.005 -1.415 RESID 139 (L): N 129.081 129.081 127.421 1.660 RESID 139 (L): HA 3.429 3.429 4.001 -0.572 RESID 139 (L): CA 59.002 59.002 57.958 1.044 RESID 139 (L): CB 44.490 44.490 42.180 2.310 RESID 139 (L): H 9.463 9.463 8.808 0.655 RESID 140 (E): N 117.664 117.664 119.719 -2.055 RESID 140 (E): HA 4.048 4.048 3.897 0.151 RESID 140 (E): CA 58.727 58.727 59.983 -1.256 RESID 140 (E): CB 28.818 28.818 28.781 0.037 RESID 140 (E): H 10.083 10.083 8.062 2.021 RESID 141 (L): N 124.566 124.566 120.637 3.929 RESID 141 (L): HA 4.029 4.029 3.999 0.030 RESID 141 (L): C 177.358 177.358 178.332 -0.974 RESID 141 (L): CA 59.178 59.178 57.675 1.503 RESID 141 (L): CB 42.310 42.310 42.028 0.282 RESID 141 (L): H 9.539 9.539 8.881 0.658 RESID 142 (H): N 116.369 116.369 119.446 -3.077 RESID 142 (H): HA 4.020 4.020 4.039 -0.019 RESID 142 (H): CA 59.686 59.686 60.277 -0.591 RESID 142 (H): CB 28.870 28.870 29.929 -1.059 RESID 142 (H): H 7.484 7.484 8.444 -0.960 RESID 143 (E): N 113.398 113.398 117.324 -3.926 RESID 143 (E): HA 4.455 4.455 3.780 0.675 RESID 143 (E): CA 58.471 58.471 58.761 -0.290 RESID 143 (E): CB 28.903 28.903 29.054 -0.151 RESID 143 (E): H 9.064 9.064 8.320 0.744 RESID 144 (T): N 115.773 115.773 117.230 -1.457 RESID 144 (T): HA 3.717 3.717 3.923 -0.206 RESID 144 (T): CA 68.006 68.006 66.859 1.147 RESID 144 (T): CB 66.676 66.676 68.696 -2.020 RESID 144 (T): H 7.902 7.902 8.209 -0.307 RESID 145 (A): N 124.280 124.280 123.551 0.729 RESID 145 (A): HA 2.887 2.887 3.972 -1.085 RESID 145 (A): C 179.572 179.572 179.514 0.058 RESID 145 (A): CA 55.402 55.402 54.726 0.676 RESID 145 (A): CB 19.833 19.833 17.997 1.836 RESID 145 (A): H 7.686 7.686 8.401 -0.715 RESID 146 (H): N 113.103 113.103 118.065 -4.962 RESID 146 (H): HA 4.597 4.597 4.032 0.565 RESID 146 (H): CA 58.239 58.239 57.436 0.803 RESID 146 (H): CB 28.597 28.597 28.894 -0.297 RESID 146 (H): H 7.046 7.046 8.063 -1.017 RESID 147 (A): N 122.065 122.065 121.558 0.507 RESID 147 (A): HA 4.623 4.623 4.085 0.538 RESID 147 (A): CA 54.435 54.435 54.998 -0.563 RESID 147 (A): CB 18.252 18.252 18.397 -0.145 RESID 147 (A): H 7.078 7.078 7.374 -0.296 RESID 148 (I): N 119.522 119.522 119.468 0.054 RESID 148 (I): HA 3.223 3.223 3.518 -0.295 RESID 148 (I): CA 65.890 65.890 65.829 0.061 RESID 148 (I): CB 37.750 37.750 37.442 0.308 RESID 148 (I): H 8.048 8.048 8.148 -0.100 RESID 149 (D): N 118.490 118.490 120.384 -1.894 RESID 149 (D): HA 3.791 3.791 4.016 -0.225 RESID 149 (D): C 176.744 176.744 178.457 -1.713 RESID 149 (D): CA 56.707 56.707 57.339 -0.632 RESID 149 (D): CB 41.799 41.799 40.434 1.365 RESID 149 (D): H 8.608 8.608 8.219 0.389 RESID 150 (H): N 112.270 112.270 115.645 -3.375 RESID 150 (H): HA 4.511 4.511 4.659 -0.148 RESID 150 (H): C 175.981 175.981 177.609 -1.628 RESID 150 (H): CA 58.672 58.672 56.830 1.843 RESID 150 (H): CB 30.069 30.069 30.529 -0.460 RESID 150 (H): H 7.653 7.653 7.863 -0.210 RESID 151 (I): N 115.565 115.565 119.088 -3.523 RESID 151 (I): HA 3.574 3.574 4.108 -0.534 RESID 151 (I): C 176.762 176.762 176.969 -0.207 RESID 151 (I): CA 62.559 62.559 62.827 -0.268 RESID 151 (I): CB 37.993 37.993 39.048 -1.055 RESID 151 (I): H 8.705 8.705 8.050 0.655 RESID 152 (V): N 117.023 117.023 117.909 -0.886 RESID 152 (V): HA 3.839 3.839 3.874 -0.035 RESID 152 (V): C 177.153 177.153 177.328 -0.175 RESID 152 (V): CA 64.449 64.449 65.391 -0.942 RESID 152 (V): CB 31.923 31.923 32.572 -0.649 RESID 152 (V): H 7.289 7.289 7.660 -0.371 RESID 153 (L): N 115.156 115.156 118.668 -3.512 RESID 153 (L): HA 4.458 4.458 4.303 0.155 RESID 153 (L): C 176.502 176.502 176.176 0.326 RESID 153 (L): CA 53.239 53.239 54.278 -1.039 RESID 153 (L): CB 41.684 41.684 41.228 0.456 RESID 153 (L): H 7.547 7.547 8.159 -0.612 RESID 154 (N): N 114.633 114.633 114.033 0.600 RESID 154 (N): HA 4.133 4.133 4.387 -0.254 RESID 154 (N): C 174.046 174.046 174.248 -0.202 RESID 154 (N): CA 54.198 54.198 54.165 0.033 RESID 154 (N): CB 38.025 38.025 37.393 0.632 RESID 154 (N): H 7.167 7.167 8.169 -1.002 RESID 155 (D): N 114.010 114.010 114.044 -0.034 RESID 155 (D): HA 3.836 3.836 4.443 -0.607 RESID 155 (D): C 177.153 177.153 176.771 0.382 RESID 155 (D): CA 54.958 54.958 55.289 -0.331 RESID 155 (D): CB 38.364 38.364 40.027 -1.663 RESID 155 (D): H 9.049 9.049 8.740 0.309 RESID 156 (I): N 123.991 123.991 120.913 3.078 RESID 156 (I): HA 4.054 4.054 3.788 0.266 RESID 156 (I): C 178.009 178.009 176.491 1.518 RESID 156 (I): CA 63.549 63.549 62.290 1.259 RESID 156 (I): CB 37.559 37.559 37.887 -0.328 RESID 156 (I): H 6.459 6.459 7.938 -1.479 RESID 157 (S): N 122.663 122.663 113.566 9.097 RESID 157 (S): HA 3.319 3.319 4.184 -0.865 RESID 157 (S): C 177.153 177.153 175.485 1.668 RESID 157 (S): CA 60.308 60.308 59.940 0.368 RESID 157 (S): CB 60.800 60.800 62.966 -2.166 RESID 157 (S): H 9.063 9.063 7.731 1.332 RESID 158 (K): N 116.410 116.410 119.553 -3.143 RESID 158 (K): HA 4.377 4.377 4.329 0.048 RESID 158 (K): C 177.153 177.153 176.289 0.864 RESID 158 (K): CA 55.177 55.177 56.092 -0.915 RESID 158 (K): CB 32.322 32.322 32.623 -0.301 RESID 158 (K): H 7.272 7.272 7.454 -0.182 RESID 159 (S): N 116.638 116.638 116.214 0.424 RESID 159 (S): HA 4.349 4.349 4.352 -0.003 RESID 159 (S): C 174.921 174.921 175.487 -0.566 RESID 159 (S): CA 58.340 58.340 57.883 0.457 RESID 159 (S): CB 65.902 65.902 64.644 1.258 RESID 159 (S): H 7.961 7.961 7.630 0.331 RESID 160 (A): N 125.438 125.438 130.098 -4.660 RESID 160 (A): HA 4.051 4.051 4.165 -0.114 RESID 160 (A): CA 55.490 55.490 54.967 0.523 RESID 160 (A): CB 17.891 17.891 19.018 -1.127 RESID 160 (A): H 9.104 9.104 8.795 0.309 RESID 161 (Q): N 115.908 115.908 118.231 -2.323 RESID 161 (Q): HA 4.068 4.068 4.096 -0.028 RESID 161 (Q): C 178.493 178.493 177.986 0.507 RESID 161 (Q): CA 59.003 59.003 58.283 0.719 RESID 161 (Q): CB 27.982 27.982 28.059 -0.077 RESID 161 (Q): H 8.868 8.868 8.377 0.491 RESID 162 (F): N 119.341 119.341 121.180 -1.839 RESID 162 (F): HA 3.822 3.822 4.039 -0.217 RESID 162 (F): C 176.967 176.967 176.876 0.091 RESID 162 (F): CA 61.534 61.534 59.183 2.351 RESID 162 (F): CB 39.104 39.104 38.379 0.725 RESID 162 (F): H 7.836 7.836 8.085 -0.249 RESID 163 (K): N 119.558 119.558 119.725 -0.167 RESID 163 (K): HA 3.808 3.808 3.889 -0.081 RESID 163 (K): C 178.958 178.958 178.331 0.627 RESID 163 (K): CA 60.893 60.893 60.255 0.638 RESID 163 (K): CB 31.421 31.421 32.177 -0.756 RESID 163 (K): H 8.566 8.566 7.789 0.777 RESID 164 (Q): N 116.718 116.718 118.900 -2.182 RESID 164 (Q): HA 4.040 4.040 4.124 -0.084 RESID 164 (Q): C 178.344 178.344 178.454 -0.110 RESID 164 (Q): CA 58.396 58.396 58.573 -0.177 RESID 164 (Q): CB 28.451 28.451 28.137 0.314 RESID 164 (Q): H 7.521 7.521 7.742 -0.221 RESID 165 (I): N 121.324 121.324 120.521 0.803 RESID 165 (I): HA 3.343 3.343 3.744 -0.401 RESID 165 (I): C 177.730 177.730 177.524 0.206 RESID 165 (I): CA 65.350 65.350 64.629 0.721 RESID 165 (I): CB 38.083 38.083 37.811 0.272 RESID 165 (I): H 6.880 6.880 7.316 -0.436 RESID 166 (F): N 121.586 121.586 121.897 -0.311 RESID 166 (F): HA 3.449 3.449 3.394 0.055 RESID 166 (F): C 177.228 177.228 176.925 0.303 RESID 166 (F): CA 59.661 59.661 60.709 -1.048 RESID 166 (F): CB 38.731 38.731 38.347 0.384 RESID 166 (F): H 8.541 8.541 8.397 0.144 RESID 167 (A): N 121.948 121.948 121.050 0.898 RESID 167 (A): HA 3.555 3.555 3.618 -0.063 RESID 167 (A): C 178.623 178.623 177.837 0.786 RESID 167 (A): CA 54.428 54.428 54.653 -0.225 RESID 167 (A): CB 17.959 17.959 18.016 -0.057 RESID 167 (A): H 8.171 8.171 8.251 -0.080 RESID 168 (K): N 115.207 115.207 116.480 -1.273 RESID 168 (K): HA 4.202 4.202 4.078 0.124 RESID 168 (K): C 178.697 178.697 178.109 0.588 RESID 168 (K): CA 57.524 57.524 58.179 -0.655 RESID 168 (K): CB 34.032 34.032 33.326 0.706 RESID 168 (K): H 6.942 6.942 7.425 -0.483 RESID 169 (E): N 116.644 116.644 115.891 0.753 RESID 169 (E): HA 4.277 4.277 4.481 -0.204 RESID 169 (E): C 176.632 176.632 178.541 -1.909 RESID 169 (E): CA 57.501 57.501 56.541 0.960 RESID 169 (E): CB 31.061 31.061 30.513 0.548 RESID 169 (E): H 8.353 8.353 8.383 -0.030 RESID 170 (G): N 105.844 105.844 108.156 -2.312 RESID 170 (G): C 172.799 172.799 173.750 -0.951 RESID 170 (G): CA 45.537 45.537 45.958 -0.421 RESID 170 (G): H 7.613 7.613 7.699 -0.086 RESID 171 (R): N 114.317 114.317 114.460 -0.143 RESID 171 (R): HA 4.273 4.273 4.465 -0.192 RESID 171 (R): C 179.293 179.293 177.345 1.948 RESID 171 (R): CA 55.987 55.987 56.521 -0.534 RESID 171 (R): CB 29.044 29.044 30.579 -1.535 RESID 171 (R): H 7.376 7.376 7.701 -0.325 RESID 172 (S): N 116.379 116.379 117.676 -1.297 RESID 172 (S): HA 4.238 4.238 4.437 -0.199 RESID 172 (S): C 173.506 173.506 175.349 -1.843 RESID 172 (S): CA 60.784 60.784 60.419 0.365 RESID 172 (S): CB 64.029 64.029 63.667 0.362 RESID 172 (S): H 8.010 8.010 8.040 -0.029 RESID 173 (L): N 121.770 121.770 115.857 5.913 RESID 173 (L): HA 4.437 4.437 4.783 -0.346 RESID 173 (L): C 177.135 177.135 177.329 -0.194 RESID 173 (L): CA 53.196 53.196 53.892 -0.697 RESID 173 (L): CB 42.945 42.945 41.017 1.928 RESID 173 (L): H 9.088 9.088 7.852 1.236 RESID 174 (G): N 107.190 107.190 109.850 -2.660 RESID 174 (G): C 172.948 172.948 175.195 -2.247 RESID 174 (G): CA 44.128 44.128 46.464 -2.336 RESID 174 (G): H 7.469 7.469 8.221 -0.752 RESID 175 (N): N 118.367 118.367 122.370 -4.003 RESID 175 (N): HA 4.470 4.470 4.903 -0.433 RESID 175 (N): CA 52.746 52.746 51.812 0.934 RESID 175 (N): CB 37.257 37.257 37.218 0.039 RESID 175 (N): H 8.703 8.703 8.191 0.512 RESID 176 (V): N 112.568 112.568 116.452 -3.884 RESID 176 (V): HA 3.465 3.465 3.772 -0.307 RESID 176 (V): C 177.265 177.265 176.701 0.564 RESID 176 (V): CA 66.565 66.565 65.658 0.907 RESID 176 (V): CB 31.630 31.630 31.625 0.005 RESID 176 (V): H 8.228 8.228 7.846 0.382 RESID 177 (N): N 117.588 117.588 114.661 2.927 RESID 177 (N): HA 4.678 4.678 4.529 0.149 RESID 177 (N): C 173.190 173.190 175.584 -2.394 RESID 177 (N): CA 53.826 53.826 55.448 -1.622 RESID 177 (N): CB 37.790 37.790 38.541 -0.751 RESID 177 (N): H 8.642 8.642 8.527 0.115 RESID 178 (Y): N 119.568 119.568 118.374 1.194 RESID 178 (Y): HA 4.914 4.914 4.630 0.284 RESID 178 (Y): CA 59.609 59.609 60.431 -0.821 RESID 178 (Y): CB 41.395 41.395 41.329 0.066 RESID 178 (Y): H 8.018 8.018 7.907 0.111 RESID 179 (L): N 118.867 118.867 118.243 0.624 RESID 179 (L): HA 4.116 4.116 4.467 -0.351 RESID 179 (L): CA 57.857 57.857 56.825 1.032 RESID 179 (L): CB 41.804 41.804 42.163 -0.359 RESID 179 (L): H 8.437 8.437 8.537 -0.100 RESID 180 (G): N 93.079 93.079 105.980 -12.901 RESID 180 (G): CA 45.666 45.666 45.707 -0.041 RESID 180 (G): H 6.538 6.538 7.984 -1.446 RESID 181 (V): N 116.071 116.071 117.927 -1.856 RESID 181 (V): HA 4.071 4.071 4.000 0.071 RESID 181 (V): C 175.014 175.014 174.667 0.347 RESID 181 (V): CA 62.661 62.661 62.812 -0.151 RESID 181 (V): CB 34.392 34.392 33.118 1.274 RESID 181 (V): H 6.878 6.878 7.434 -0.556 RESID 182 (Y): N 120.167 120.167 116.367 3.800 RESID 182 (Y): HA 5.113 5.113 4.802 0.311 RESID 182 (Y): C 173.916 173.916 173.752 0.164 RESID 182 (Y): CA 54.006 54.006 55.037 -1.031 RESID 182 (Y): CB 38.983 38.983 39.594 -0.611 RESID 182 (Y): H 7.172 7.172 7.311 -0.139 RESID 183 (P): HA 3.543 3.543 4.334 -0.791 RESID 183 (P): CA 65.350 65.350 64.261 1.089 RESID 183 (P): CB 30.310 30.310 32.402 -2.092 RESID 184 (E): N 117.726 117.726 118.711 -0.985 RESID 184 (E): HA 4.168 4.168 4.168 -0.000 RESID 184 (E): C 180.893 180.893 177.976 2.917 RESID 184 (E): CA 59.139 59.139 59.092 0.047 RESID 184 (E): CB 27.376 27.376 27.259 0.117 RESID 184 (E): H 10.713 10.713 8.936 1.777 RESID 185 (E): N 120.258 120.258 119.539 0.719 RESID 185 (E): HA 4.636 4.636 4.188 0.448 RESID 185 (E): CA 57.698 57.698 59.344 -1.647 RESID 185 (E): CB 28.284 28.284 28.979 -0.695 RESID 185 (E): H 7.568 7.568 7.706 -0.138 RESID 186 (F): N 120.489 120.489 120.782 -0.293 RESID 186 (F): HA 4.425 4.425 4.344 0.081 RESID 186 (F): C 178.754 178.754 177.442 1.312 RESID 186 (F): CA 62.837 62.837 60.145 2.692 RESID 186 (F): CB 39.254 39.254 38.840 0.414 RESID 186 (F): H 8.083 8.083 7.641 0.442 RESID 187 (F): N 119.450 119.450 120.542 -1.092 RESID 187 (F): HA 3.517 3.517 3.914 -0.397 RESID 187 (F): C 175.051 175.051 176.799 -1.748 RESID 187 (F): CA 62.817 62.817 61.454 1.363 RESID 187 (F): CB 39.434 39.434 38.749 0.684 RESID 187 (F): H 9.290 9.290 7.739 1.551 RESID 188 (A): N 120.314 120.314 121.011 -0.697 RESID 188 (A): HA 3.347 3.347 3.521 -0.174 RESID 188 (A): C 178.270 178.270 179.358 -1.088 RESID 188 (A): CA 54.429 54.429 55.160 -0.730 RESID 188 (A): CB 15.422 15.422 17.981 -2.559 RESID 188 (A): H 7.053 7.053 8.358 -1.306 RESID 189 (E): N 117.628 117.628 119.493 -1.865 RESID 189 (E): HA 4.627 4.627 4.283 0.344 RESID 189 (E): C 179.311 179.311 178.958 0.353 RESID 189 (E): CA 58.192 58.192 59.492 -1.300 RESID 189 (E): CB 30.877 30.877 29.805 1.072 RESID 189 (E): H 8.455 8.455 8.543 -0.088 RESID 190 (S): N 116.773 116.773 115.592 1.181 RESID 190 (S): HA 3.719 3.719 4.298 -0.579 RESID 190 (S): C 175.377 175.377 176.358 -0.981 RESID 190 (S): CA 63.539 63.539 61.504 2.035 RESID 190 (S): CB 61.831 61.831 62.727 -0.896 RESID 190 (S): H 8.292 8.292 8.107 0.185 RESID 191 (F): N 123.881 123.881 122.933 0.948 RESID 191 (F): HA 3.490 3.490 4.075 -0.585 RESID 191 (F): C 176.871 176.871 176.569 0.302 RESID 191 (F): CA 61.614 61.614 61.359 0.255 RESID 191 (F): CB 39.331 39.331 38.632 0.699 RESID 191 (F): H 8.204 8.204 8.506 -0.302 RESID 192 (A): N 119.956 119.956 122.094 -2.138 RESID 192 (A): HA 4.044 4.044 4.101 -0.057 RESID 192 (A): C 178.902 178.902 179.386 -0.484 RESID 192 (A): CA 55.939 55.939 55.216 0.723 RESID 192 (A): CB 17.827 17.827 17.939 -0.112 RESID 192 (A): H 7.940 7.940 8.411 -0.471 RESID 193 (Y): N 116.693 116.693 119.117 -2.424 RESID 193 (Y): HA 3.742 3.742 4.135 -0.393 RESID 193 (Y): C 178.863 178.863 177.820 1.043 RESID 193 (Y): CA 61.974 61.974 62.952 -0.978 RESID 193 (Y): CB 39.254 39.254 38.338 0.916 RESID 193 (Y): H 8.768 8.768 8.572 0.196 RESID 194 (Y): N 118.118 118.118 119.315 -1.197 RESID 194 (Y): HA 3.456 3.456 4.138 -0.682 RESID 194 (Y): C 177.842 177.842 176.066 1.776 RESID 194 (Y): CA 61.927 61.927 61.051 0.876 RESID 194 (Y): CB 38.190 38.190 38.648 -0.458 RESID 194 (Y): H 8.578 8.578 8.172 0.406 RESID 195 (Y): N 110.741 110.741 115.709 -4.968 RESID 195 (Y): HA 4.285 4.285 4.169 0.116 RESID 195 (Y): C 176.558 176.558 176.801 -0.243 RESID 195 (Y): CA 60.578 60.578 60.303 0.275 RESID 195 (Y): CB 40.563 40.563 39.290 1.273 RESID 195 (Y): H 7.407 7.407 7.728 -0.321 RESID 196 (L): N 123.204 123.204 118.393 4.811 RESID 196 (L): HA 3.936 3.936 4.127 -0.191 RESID 196 (L): C 175.572 175.572 177.279 -1.707 RESID 196 (L): CA 60.628 60.628 56.572 4.056 RESID 196 (L): CB 39.074 39.074 42.327 -3.253 RESID 196 (L): H 8.020 8.020 8.173 -0.153 RESID 197 (N): N 108.934 108.934 114.690 -5.756 RESID 197 (N): HA 4.531 4.531 4.880 -0.349 RESID 197 (N): C 174.400 174.400 175.473 -1.073 RESID 197 (N): CA 52.724 52.724 52.160 0.564 RESID 197 (N): CB 38.972 38.972 41.324 -2.352 RESID 197 (N): H 7.504 7.504 7.778 -0.274 RESID 198 (Q): N 115.806 115.806 121.279 -5.473 RESID 198 (Q): HA 4.762 4.762 3.933 0.829 RESID 198 (Q): C 177.953 177.953 177.577 0.376 RESID 198 (Q): CA 58.778 58.778 59.879 -1.101 RESID 198 (Q): CB 28.809 28.809 28.509 0.300 RESID 198 (Q): H 8.529 8.529 8.872 -0.343 RESID 199 (D): N 121.708 121.708 118.790 2.918 RESID 199 (D): HA 4.433 4.433 4.515 -0.082 RESID 199 (D): C 179.572 179.572 177.755 1.817 RESID 199 (D): CA 57.520 57.520 57.773 -0.253 RESID 199 (D): CB 40.797 40.797 40.167 0.630 RESID 199 (D): H 8.224 8.224 8.561 -0.337 RESID 200 (T): N 115.219 115.219 111.780 3.439 RESID 200 (T): HA 3.934 3.934 4.176 -0.242 RESID 200 (T): CA 65.926 65.926 65.745 0.181 RESID 200 (T): CB 69.726 69.726 68.234 1.492 RESID 200 (T): H 8.976 8.976 7.973 1.003 RESID 201 (N): N 124.674 124.674 121.477 3.197 RESID 201 (N): HA 4.007 4.007 4.552 -0.545 RESID 201 (N): C 176.632 176.632 177.196 -0.564 RESID 201 (N): CA 59.048 59.048 57.381 1.667 RESID 201 (N): CB 39.794 39.794 38.455 1.339 RESID 201 (N): H 8.195 8.195 8.477 -0.282 RESID 202 (S): N 113.621 113.621 116.226 -2.605 RESID 202 (S): HA 4.007 4.007 4.174 -0.167 RESID 202 (S): C 177.153 177.153 176.773 0.380 RESID 202 (S): CA 61.671 61.671 62.012 -0.341 RESID 202 (S): CB 62.751 62.751 63.161 -0.410 RESID 202 (S): H 8.104 8.104 8.100 0.004 RESID 203 (K): N 123.785 123.785 122.630 1.155 RESID 203 (K): HA 4.076 4.076 4.129 -0.053 RESID 203 (K): C 178.754 178.754 178.497 0.257 RESID 203 (K): CA 59.060 59.060 58.688 0.372 RESID 203 (K): CB 31.962 31.962 31.941 0.021 RESID 203 (K): H 8.168 8.168 8.366 -0.198 RESID 204 (L): N 120.459 120.459 120.680 -0.221 RESID 204 (L): HA 3.857 3.857 4.158 -0.301 RESID 204 (L): C 176.934 176.934 178.558 -1.624 RESID 204 (L): CA 58.546 58.546 58.147 0.399 RESID 204 (L): CB 41.573 41.573 41.367 0.206 RESID 204 (L): H 8.355 8.355 8.531 -0.176 RESID 205 (K): N 117.936 117.936 119.506 -1.570 RESID 205 (K): HA 3.054 3.054 3.990 -0.936 RESID 205 (K): C 177.376 177.376 179.175 -1.799 RESID 205 (K): CA 59.609 59.609 59.281 0.328 RESID 205 (K): CB 32.115 32.115 31.968 0.147 RESID 205 (K): H 7.679 7.679 8.499 -0.820 RESID 206 (S): N 108.602 108.602 114.293 -5.691 RESID 206 (S): HA 4.119 4.119 4.387 -0.268 RESID 206 (S): C 175.683 175.683 175.629 0.054 RESID 206 (S): CA 60.173 60.173 60.971 -0.798 RESID 206 (S): CB 63.504 63.504 63.612 -0.108 RESID 206 (S): H 7.323 7.323 7.823 -0.500 RESID 207 (A): N 121.983 121.983 122.778 -0.795 RESID 207 (A): HA 4.297 4.297 4.514 -0.217 RESID 207 (A): C 178.381 178.381 177.103 1.278 RESID 207 (A): CA 54.467 54.467 53.805 0.662 RESID 207 (A): CB 20.438 20.438 20.361 0.077 RESID 207 (A): H 8.249 8.249 8.211 0.038 RESID 208 (C): N 113.484 113.484 116.148 -2.664 RESID 208 (C): HA 4.547 4.547 5.075 -0.528 RESID 208 (C): C 171.088 171.088 173.025 -1.937 RESID 208 (C): CA 55.009 55.009 56.391 -1.382 RESID 208 (C): CB 28.901 28.901 26.953 1.948 RESID 208 (C): H 8.628 8.628 8.497 0.131 RESID 209 (P): HA 4.338 4.338 4.462 -0.124 RESID 209 (P): CA 65.618 65.618 65.832 -0.214 RESID 209 (P): CB 32.028 32.028 32.042 -0.014 RESID 210 (Q): N 122.597 122.597 116.822 5.775 RESID 210 (Q): HA 4.242 4.242 4.290 -0.048 RESID 210 (Q): C 180.502 180.502 178.968 1.534 RESID 210 (Q): CA 59.678 59.678 58.378 1.300 RESID 210 (Q): CB 28.811 28.811 28.188 0.623 RESID 210 (Q): H 11.292 11.292 8.201 3.091 RESID 211 (T): N 125.894 125.894 118.270 7.624 RESID 211 (T): HA 3.715 3.715 4.291 -0.576 RESID 211 (T): CA 68.906 68.906 66.971 1.935 RESID 211 (T): CB 68.001 68.001 68.688 -0.687 RESID 211 (T): H 10.185 10.185 8.905 1.280 RESID 212 (Y): N 122.353 122.353 123.612 -1.259 RESID 212 (Y): HA 3.725 3.725 4.139 -0.414 RESID 212 (Y): C 177.135 177.135 177.569 -0.434 RESID 212 (Y): CA 63.414 63.414 62.131 1.283 RESID 212 (Y): CB 39.344 39.344 38.336 1.008 RESID 212 (Y): H 9.081 9.081 8.645 0.436 RESID 213 (S): N 112.623 112.623 115.136 -2.513 RESID 213 (S): HA 4.318 4.318 4.567 -0.249 RESID 213 (S): C 176.260 176.260 176.703 -0.443 RESID 213 (S): CA 61.818 61.818 61.210 0.608 RESID 213 (S): CB 62.752 62.752 63.067 -0.315 RESID 213 (S): H 8.164 8.164 8.259 -0.095 RESID 214 (F): N 123.428 123.428 123.482 -0.054 RESID 214 (F): HA 4.194 4.194 4.288 -0.094 RESID 214 (F): C 178.195 178.195 176.886 1.309 RESID 214 (F): CA 61.576 61.576 61.531 0.045 RESID 214 (F): CB 39.614 39.614 39.381 0.233 RESID 214 (F): H 8.374 8.374 8.319 0.055 RESID 215 (L): N 119.958 119.958 119.598 0.360 RESID 215 (L): HA 3.683 3.683 3.695 -0.012 RESID 215 (L): C 179.981 179.981 178.685 1.296 RESID 215 (L): CA 57.697 57.697 57.944 -0.247 RESID 215 (L): CB 40.784 40.784 41.554 -0.770 RESID 215 (L): H 8.444 8.444 8.360 0.084 RESID 216 (Q): N 121.480 121.480 117.664 3.816 RESID 216 (Q): HA 3.771 3.771 3.862 -0.091 RESID 216 (Q): C 179.051 179.051 177.048 2.003 RESID 216 (Q): CA 59.225 59.225 58.714 0.511 RESID 216 (Q): CB 29.684 29.684 28.494 1.190 RESID 216 (Q): H 8.502 8.502 8.522 -0.020 RESID 217 (N): N 116.472 116.472 116.838 -0.366 RESID 217 (N): HA 4.327 4.327 4.561 -0.234 RESID 217 (N): C 177.562 177.562 176.953 0.609 RESID 217 (N): CA 55.639 55.639 55.055 0.584 RESID 217 (N): CB 38.444 38.444 38.412 0.032 RESID 217 (N): H 8.044 8.044 7.250 0.794 RESID 218 (L): N 121.399 121.399 119.712 1.687 RESID 218 (L): HA 3.842 3.842 4.092 -0.250 RESID 218 (L): C 177.414 177.414 177.078 0.336 RESID 218 (L): CA 56.948 56.948 56.221 0.727 RESID 218 (L): CB 42.894 42.894 41.943 0.951 RESID 218 (L): H 7.589 7.589 7.743 -0.154 RESID 219 (A): N 117.806 117.806 118.081 -0.275 RESID 219 (A): HA 3.891 3.891 4.706 -0.815 RESID 219 (A): C 176.409 176.409 176.437 -0.028 RESID 219 (A): CA 52.398 52.398 50.432 1.966 RESID 219 (A): CB 18.638 18.638 18.661 -0.023 RESID 219 (A): H 6.789 6.789 7.682 -0.893 N HA C CA CB H RESID 30 (T): -1.921 -0.111 -0.601 -2.261 0.812 -0.093 RESID 31 (I): 0.235 -0.028 -0.111 -0.656 -0.331 0.421 RESID 32 (Q): 0.624 -0.104 0.092 0.154 0.240 0.052 RESID 33 (Q): 0.333 0.087 -0.009 -0.048 -0.490 0.210 RESID 34 (N): 1.459 -0.173 0.817 0.220 -1.230 -0.063 RESID 35 (K): 0.988 -0.236 1.046 1.403 -0.802 0.432 RESID 36 (D): 2.808 -0.002 2.174 0.318 -1.175 0.498 RESID 37 (T): 4.567 -0.157 0.245 0.704 -1.274 0.976 RESID 38 (L): -1.334 -0.065 0.630 0.453 -0.308 0.374 RESID 39 (S): 2.661 0.265 -0.585 0.948 -0.338 0.419 RESID 40 (Q): 0.161 0.206 -1.631 -2.139 0.232 -0.297 RESID 41 (I): 5.066 -0.037 -0.123 1.484 1.474 -0.032 RESID 42 (V): -1.794 -0.341 1.187 1.696 -2.756 0.449 RESID 43 (V): 5.461 -0.297 1.375 0.791 -1.530 0.380 RESID 44 (F): 1.535 -0.862 -1.414 1.967 -1.544 0.162 RESID 45 (P): ----- 0.145 ----- 0.100 -0.791 ----- RESID 46 (T): -1.423 -0.137 -0.280 0.509 1.010 -0.006 RESID 47 (G): 0.822 ----- -0.299 0.072 ----- 0.196 RESID 48 (N): ----- -0.117 ----- 0.385 0.009 ----- RESID 49 (Y): -2.148 -0.173 -0.899 -0.496 -0.197 -0.415 RESID 50 (D): -4.130 -0.155 -1.875 -0.060 -0.464 -0.070 RESID 51 (K): 3.764 0.057 -0.096 0.513 0.442 0.182 RESID 52 (N): -0.809 0.002 0.454 -0.026 -0.234 0.010 RESID 53 (E): 2.297 0.174 0.259 -1.554 -0.657 0.025 RESID 54 (A): -1.416 -0.005 -0.564 0.245 0.199 0.340 RESID 55 (N): -3.478 -0.039 0.162 0.154 -0.306 -0.039 RESID 56 (A): 1.410 0.098 0.363 0.248 -0.399 -0.126 RESID 57 (M): -0.579 0.053 -0.252 -0.414 1.889 -0.501 RESID 58 (V): -0.078 -0.244 -0.705 0.925 -0.051 -0.511 RESID 59 (N): -1.861 -0.270 0.773 -0.233 -0.821 -0.163 RESID 60 (R): 0.331 0.060 1.634 1.512 0.721 -0.573 RESID 61 (L): 1.786 -0.408 -0.539 1.256 0.353 0.049 RESID 62 (A): -4.045 -0.345 -3.326 -0.978 -1.151 -0.245 RESID 63 (N): -0.997 -0.078 2.595 0.609 2.142 -0.663 RESID 64 (I): 1.477 -1.104 -1.970 2.135 -1.322 0.005 RESID 65 (D): ----- -0.481 ----- 2.363 -0.734 -3.226 RESID 66 (G): 2.570 ----- -0.152 0.896 ----- 0.341 RESID 67 (K): -1.369 0.060 1.565 0.574 -0.157 0.627 RESID 68 (Y): -2.490 -0.070 0.554 -1.375 -0.021 0.008 RESID 69 (L): -4.225 -0.126 -0.577 -0.119 0.097 -0.653 RESID 70 (N): 0.060 -0.130 0.576 0.166 -0.487 0.192 RESID 71 (A): -1.526 0.119 1.014 -0.013 0.937 -0.323 RESID 72 (L): 1.303 -0.092 -0.329 0.713 -0.895 -0.109 RESID 73 (K): -0.954 0.138 0.929 -0.107 -0.277 -0.373 RESID 74 (Q): 3.020 -0.242 -1.003 0.794 -0.426 0.168 RESID 75 (N): -1.596 -0.189 -1.298 0.405 0.916 -0.443 RESID 76 (N): -0.288 0.078 -0.239 0.155 0.258 0.191 RESID 77 (L): 0.025 -0.327 0.476 0.666 -2.318 -0.119 RESID 78 (K): 1.126 0.175 ----- -0.706 -2.270 -0.187 RESID 79 (I): 0.909 -0.381 -0.476 1.506 2.296 -0.763 RESID 80 (K): -1.312 -0.078 -0.322 0.942 0.355 -0.443 RESID 81 (L): -2.208 0.048 0.153 -1.728 -0.872 -0.290 RESID 82 (L): 0.366 -0.077 2.401 -1.202 -1.116 0.106 RESID 83 (S): 0.218 -0.003 -0.603 -0.279 0.246 0.287 RESID 84 (G): 2.674 ----- -0.994 0.039 ----- -0.710 RESID 85 (K): -3.226 -0.411 1.304 0.613 0.928 -0.020 RESID 86 (L): -0.252 -0.613 -0.555 0.434 0.373 0.893 RESID 87 (T): -9.552 -0.692 -1.923 -2.589 -0.455 -1.576 RESID 88 (D): -3.393 0.049 0.885 -0.726 -0.368 -0.596 RESID 89 (E): -0.952 -0.106 0.340 -1.179 0.287 -0.664 RESID 90 (K): -2.111 -0.060 0.492 -0.156 -0.296 0.039 RESID 91 (E): -2.681 0.023 -1.685 -0.131 -1.042 1.339 RESID 92 (Y): -0.666 -0.038 -0.467 -0.066 -0.066 -0.297 RESID 93 (A): 0.927 0.017 2.414 0.531 -0.960 -0.060 RESID 94 (Y): 1.802 -0.116 -0.227 1.495 -1.587 0.062 RESID 95 (L): 2.319 -0.356 0.166 0.544 -0.971 -0.385 RESID 96 (K): 1.245 -0.090 1.103 -0.204 0.161 -0.566 RESID 97 (G): 9.063 ----- -1.333 1.467 ----- 1.389 RESID 98 (V): 4.334 -0.063 -0.534 -0.279 -0.538 0.668 RESID 99 (V): 5.010 -0.269 -0.206 1.938 0.143 0.596 RESID 100 (P): ----- -0.323 ----- 0.009 -0.404 ----- RESID 101 (K): 0.388 0.068 -0.283 0.217 -0.040 -0.206 RESID 102 (G): 4.249 ----- 1.004 0.527 ----- 0.653 RESID 103 (W): -3.503 -0.065 1.697 0.704 -1.624 0.286 RESID 104 (E): 3.425 -0.484 1.948 3.875 -2.875 1.051 RESID 105 (G): ----- ----- ----- -0.334 ----- ----- RESID 106 (T): -10.774 0.028 1.056 1.594 3.544 -0.619 RESID 107 (G): 3.800 ----- -0.323 -0.271 ----- 0.891 RESID 108 (K): 0.893 0.143 1.107 0.522 0.998 0.389 RESID 109 (T): -2.700 -0.056 1.128 -0.578 1.769 0.837 RESID 110 (W): -2.261 -0.207 -1.061 -0.301 0.787 0.337 RESID 111 (D): -4.202 0.045 ----- -0.443 0.887 -0.508 RESID 112 (D): -2.834 -0.186 0.253 0.064 0.751 -0.010 RESID 113 (V): 3.818 -0.040 1.258 -0.123 -0.855 0.174 RESID 114 (P): ----- -0.200 ----- 0.487 -0.186 ----- RESID 115 (G): -0.718 ----- ----- 0.605 ----- -0.661 RESID 116 (L): 5.418 -0.522 ----- 1.663 1.358 -0.022 RESID 117 (G): 5.927 ----- ----- 1.212 ----- -0.318 RESID 118 (G): 1.805 ----- ----- 0.775 ----- -1.068 RESID 119 (S): 4.459 ----- ----- 1.229 -0.072 0.287 RESID 120 (T): -3.912 -0.281 ----- -1.215 -0.136 0.141 RESID 121 (V): -0.268 0.239 ----- 1.337 0.835 -0.306 RESID 122 (A): 2.068 -0.076 ----- 0.795 -0.970 0.206 RESID 123 (L): -1.966 -0.085 0.082 -0.596 0.835 -0.375 RESID 124 (R): -1.952 -0.565 -1.574 3.256 0.766 -0.209 RESID 125 (I): -1.103 0.071 0.608 0.334 1.068 -0.280 RESID 126 (G): 2.648 ----- 1.337 -0.995 ----- 0.126 RESID 127 (F): 0.698 0.016 -1.782 -0.856 -1.600 0.234 RESID 128 (S): 0.189 -0.067 ----- 4.989 -0.432 0.461 RESID 129 (N): -1.749 0.332 -1.757 -1.310 -0.326 -0.839 RESID 130 (K): -1.879 -0.666 -0.366 1.524 0.426 -0.619 RESID 131 (G): 1.461 ----- 1.296 -0.772 ----- -0.297 RESID 132 (K): 4.639 0.325 -1.938 -1.792 -3.791 0.173 RESID 133 (G): -3.184 ----- -0.484 -0.174 ----- -0.465 RESID 134 (H): -1.588 -0.152 0.466 -0.084 2.393 -0.169 RESID 135 (D): 2.222 0.294 ----- -0.071 0.824 0.415 RESID 136 (A): 9.757 0.306 ----- 0.187 0.901 3.551 RESID 137 (I): -3.258 0.039 ----- -1.253 -0.713 2.457 RESID 138 (N): -0.597 -0.057 -1.253 2.075 3.517 -1.415 RESID 139 (L): 1.660 -0.572 ----- 1.044 2.310 0.655 RESID 140 (E): -2.055 0.151 ----- -1.256 0.037 2.021 RESID 141 (L): 3.929 0.030 -0.974 1.503 0.282 0.658 RESID 142 (H): -3.077 -0.019 ----- -0.591 -1.059 -0.960 RESID 143 (E): -3.926 0.675 ----- -0.290 -0.151 0.744 RESID 144 (T): -1.457 -0.206 ----- 1.147 -2.020 -0.307 RESID 145 (A): 0.729 -1.085 0.058 0.676 1.836 -0.715 RESID 146 (H): -4.962 0.565 ----- 0.803 -0.297 -1.017 RESID 147 (A): 0.507 0.538 ----- -0.563 -0.145 -0.296 RESID 148 (I): 0.054 -0.295 ----- 0.061 0.308 -0.100 RESID 149 (D): -1.894 -0.225 -1.713 -0.632 1.365 0.389 RESID 150 (H): -3.375 -0.148 -1.628 1.843 -0.460 -0.210 RESID 151 (I): -3.523 -0.534 -0.207 -0.268 -1.055 0.655 RESID 152 (V): -0.886 -0.035 -0.175 -0.942 -0.649 -0.371 RESID 153 (L): -3.512 0.155 0.326 -1.039 0.456 -0.612 RESID 154 (N): 0.600 -0.254 -0.202 0.033 0.632 -1.002 RESID 155 (D): -0.034 -0.607 0.382 -0.331 -1.663 0.309 RESID 156 (I): 3.078 0.266 1.518 1.259 -0.328 -1.479 RESID 157 (S): 9.097 -0.865 1.668 0.368 -2.166 1.332 RESID 158 (K): -3.143 0.048 0.864 -0.915 -0.301 -0.182 RESID 159 (S): 0.424 -0.003 -0.566 0.457 1.258 0.331 RESID 160 (A): -4.660 -0.114 ----- 0.523 -1.127 0.309 RESID 161 (Q): -2.323 -0.028 0.507 0.719 -0.077 0.491 RESID 162 (F): -1.839 -0.217 0.091 2.351 0.725 -0.249 RESID 163 (K): -0.167 -0.081 0.627 0.638 -0.756 0.777 RESID 164 (Q): -2.182 -0.084 -0.110 -0.177 0.314 -0.221 RESID 165 (I): 0.803 -0.401 0.206 0.721 0.272 -0.436 RESID 166 (F): -0.311 0.055 0.303 -1.048 0.384 0.144 RESID 167 (A): 0.898 -0.063 0.786 -0.225 -0.057 -0.080 RESID 168 (K): -1.273 0.124 0.588 -0.655 0.706 -0.483 RESID 169 (E): 0.753 -0.204 -1.909 0.960 0.548 -0.030 RESID 170 (G): -2.312 ----- -0.951 -0.421 ----- -0.086 RESID 171 (R): -0.143 -0.192 1.948 -0.534 -1.535 -0.325 RESID 172 (S): -1.297 -0.199 -1.843 0.365 0.362 -0.029 RESID 173 (L): 5.913 -0.346 -0.194 -0.697 1.928 1.236 RESID 174 (G): -2.660 ----- -2.247 -2.336 ----- -0.752 RESID 175 (N): -4.003 -0.433 ----- 0.934 0.039 0.512 RESID 176 (V): -3.884 -0.307 0.564 0.907 0.005 0.382 RESID 177 (N): 2.927 0.149 -2.394 -1.622 -0.751 0.115 RESID 178 (Y): 1.194 0.284 ----- -0.821 0.066 0.111 RESID 179 (L): 0.624 -0.351 ----- 1.032 -0.359 -0.100 RESID 180 (G): -12.901 ----- ----- -0.041 ----- -1.446 RESID 181 (V): -1.856 0.071 0.347 -0.151 1.274 -0.556 RESID 182 (Y): 3.800 0.311 0.164 -1.031 -0.611 -0.139 RESID 183 (P): ----- -0.791 ----- 1.089 -2.092 ----- RESID 184 (E): -0.985 -0.000 2.917 0.047 0.117 1.777 RESID 185 (E): 0.719 0.448 ----- -1.647 -0.695 -0.138 RESID 186 (F): -0.293 0.081 1.312 2.692 0.414 0.442 RESID 187 (F): -1.092 -0.397 -1.748 1.363 0.684 1.551 RESID 188 (A): -0.697 -0.174 -1.088 -0.730 -2.559 -1.306 RESID 189 (E): -1.865 0.344 0.353 -1.300 1.072 -0.088 RESID 190 (S): 1.181 -0.579 -0.981 2.035 -0.896 0.185 RESID 191 (F): 0.948 -0.585 0.302 0.255 0.699 -0.302 RESID 192 (A): -2.138 -0.057 -0.484 0.723 -0.112 -0.471 RESID 193 (Y): -2.424 -0.393 1.043 -0.978 0.916 0.196 RESID 194 (Y): -1.197 -0.682 1.776 0.876 -0.458 0.406 RESID 195 (Y): -4.968 0.116 -0.243 0.275 1.273 -0.321 RESID 196 (L): 4.811 -0.191 -1.707 4.056 -3.253 -0.153 RESID 197 (N): -5.756 -0.349 -1.073 0.564 -2.352 -0.274 RESID 198 (Q): -5.473 0.829 0.376 -1.101 0.300 -0.343 RESID 199 (D): 2.918 -0.082 1.817 -0.253 0.630 -0.337 RESID 200 (T): 3.439 -0.242 ----- 0.181 1.492 1.003 RESID 201 (N): 3.197 -0.545 -0.564 1.667 1.339 -0.282 RESID 202 (S): -2.605 -0.167 0.380 -0.341 -0.410 0.004 RESID 203 (K): 1.155 -0.053 0.257 0.372 0.021 -0.198 RESID 204 (L): -0.221 -0.301 -1.624 0.399 0.206 -0.176 RESID 205 (K): -1.570 -0.936 -1.799 0.328 0.147 -0.820 RESID 206 (S): -5.691 -0.268 0.054 -0.798 -0.108 -0.500 RESID 207 (A): -0.795 -0.217 1.278 0.662 0.077 0.038 RESID 208 (C): -2.664 -0.528 -1.937 -1.382 1.948 0.131 RESID 209 (P): ----- -0.124 ----- -0.214 -0.014 ----- RESID 210 (Q): 5.775 -0.048 1.534 1.300 0.623 3.091 RESID 211 (T): 7.624 -0.576 ----- 1.935 -0.687 1.280 RESID 212 (Y): -1.259 -0.414 -0.434 1.283 1.008 0.436 RESID 213 (S): -2.513 -0.249 -0.443 0.608 -0.315 -0.095 RESID 214 (F): -0.054 -0.094 1.309 0.045 0.233 0.055 RESID 215 (L): 0.360 -0.012 1.296 -0.247 -0.770 0.084 RESID 216 (Q): 3.816 -0.091 2.003 0.511 1.190 -0.020 RESID 217 (N): -0.366 -0.234 0.609 0.584 0.032 0.794 RESID 218 (L): 1.687 -0.250 0.336 0.727 0.951 -0.154 RESID 219 (A): -0.275 -0.815 -0.028 1.966 -0.023 -0.893 DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 183 Average Difference: 0.128 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 205 Average Difference: 0.108 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 153 Average Difference: -0.018 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 191 Average Difference: -0.264 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 175 Average Difference: 0.053 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 184 Average Difference: -0.022 +/- 0.739 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 114.933 1.453 RESID 29 (T): HA 4.221 4.221 4.186 0.035 RESID 29 (T): C 176.111 176.111 176.380 -0.269 RESID 29 (T): CA 64.034 64.034 65.421 -1.387 RESID 29 (T): CB 68.958 68.958 68.551 0.407 RESID 29 (T): H 8.428 8.428 7.692 0.736 RESID 30 (T): N 116.312 116.312 118.873 -2.561 RESID 30 (T): HA 4.111 4.111 4.209 -0.098 RESID 30 (T): C 175.925 175.925 176.076 -0.151 RESID 30 (T): CA 64.324 64.324 67.084 -2.760 RESID 30 (T): CB 69.180 69.180 68.395 0.785 RESID 30 (T): H 8.171 8.171 8.332 -0.161 RESID 31 (I): N 121.502 121.502 120.351 1.151 RESID 31 (I): HA 3.796 3.796 4.114 -0.318 RESID 31 (I): C 177.823 177.823 178.188 -0.365 RESID 31 (I): CA 64.297 64.297 62.243 2.054 RESID 31 (I): CB 37.118 37.118 36.335 0.783 RESID 31 (I): H 7.928 7.928 7.402 0.526 RESID 32 (Q): N 119.789 119.789 119.817 -0.028 RESID 32 (Q): HA 3.868 3.868 4.051 -0.183 RESID 32 (Q): C 178.493 178.493 178.694 -0.201 RESID 32 (Q): CA 59.085 59.085 58.621 0.464 RESID 32 (Q): CB 28.306 28.306 28.337 -0.031 RESID 32 (Q): H 8.089 8.089 7.844 0.245 RESID 33 (Q): N 119.307 119.307 119.986 -0.679 RESID 33 (Q): HA 4.114 4.114 3.976 0.138 RESID 33 (Q): C 178.697 178.697 178.540 0.157 RESID 33 (Q): CA 58.895 58.895 59.238 -0.343 RESID 33 (Q): CB 28.105 28.105 28.601 -0.496 RESID 33 (Q): H 8.137 8.137 8.484 -0.347 RESID 34 (N): N 119.981 119.981 118.549 1.432 RESID 34 (N): HA 4.362 4.362 4.487 -0.125 RESID 34 (N): C 178.325 178.325 177.808 0.517 RESID 34 (N): CA 55.425 55.425 55.409 0.016 RESID 34 (N): CB 36.977 36.977 38.201 -1.224 RESID 34 (N): H 8.415 8.415 8.302 0.113 RESID 35 (K): N 121.518 121.518 119.519 1.999 RESID 35 (K): HA 3.832 3.832 4.087 -0.255 RESID 35 (K): C 179.349 179.349 178.253 1.096 RESID 35 (K): CA 60.893 60.893 59.496 1.397 RESID 35 (K): CB 31.599 31.599 32.473 -0.874 RESID 35 (K): H 8.702 8.702 8.559 0.143 RESID 36 (D): N 122.322 122.322 119.334 2.988 RESID 36 (D): HA 4.446 4.446 4.514 -0.068 RESID 36 (D): C 180.130 180.130 177.976 2.154 RESID 36 (D): CA 57.748 57.748 57.117 0.631 RESID 36 (D): CB 39.817 39.817 40.762 -0.945 RESID 36 (D): H 8.175 8.175 7.838 0.337 RESID 37 (T): N 121.354 121.354 116.639 4.715 RESID 37 (T): HA 3.843 3.843 4.054 -0.211 RESID 37 (T): C 176.949 176.949 176.103 0.846 RESID 37 (T): CA 67.086 67.086 66.674 0.412 RESID 37 (T): CB 67.656 67.656 68.779 -1.123 RESID 37 (T): H 8.507 8.507 8.075 0.432 RESID 38 (L): N 119.940 119.940 120.038 -0.098 RESID 38 (L): HA 3.948 3.948 4.091 -0.143 RESID 38 (L): C 178.790 178.790 178.324 0.466 RESID 38 (L): CA 58.147 58.147 57.477 0.670 RESID 38 (L): CB 41.414 41.414 41.874 -0.460 RESID 38 (L): H 8.688 8.688 8.305 0.383 RESID 39 (S): N 116.718 116.718 114.001 2.717 RESID 39 (S): HA 4.404 4.404 4.241 0.163 RESID 39 (S): C 175.739 175.739 176.131 -0.392 RESID 39 (S): CA 61.659 61.659 61.036 0.623 RESID 39 (S): CB 62.751 62.751 62.973 -0.222 RESID 39 (S): H 8.220 8.220 7.950 0.270 RESID 40 (Q): N 118.085 118.085 118.335 -0.250 RESID 40 (Q): HA 4.420 4.420 4.218 0.202 RESID 40 (Q): C 175.776 175.776 177.298 -1.522 RESID 40 (Q): CA 55.942 55.942 58.007 -2.065 RESID 40 (Q): CB 29.351 29.351 29.115 0.236 RESID 40 (Q): H 7.492 7.492 7.835 -0.343 RESID 41 (I): N 115.794 115.794 108.691 7.103 RESID 41 (I): HA 4.332 4.332 4.433 -0.101 RESID 41 (I): C 174.455 174.455 174.683 -0.228 RESID 41 (I): CA 62.334 62.334 60.943 1.391 RESID 41 (I): CB 41.413 41.413 40.505 0.908 RESID 41 (I): H 7.520 7.520 7.779 -0.259 RESID 42 (V): N 120.293 120.293 123.500 -3.207 RESID 42 (V): HA 4.476 4.476 4.848 -0.372 RESID 42 (V): C 175.683 175.683 175.261 0.422 RESID 42 (V): CA 62.351 62.351 61.179 1.172 RESID 42 (V): CB 31.716 31.716 33.013 -1.297 RESID 42 (V): H 8.052 8.052 7.986 0.066 RESID 43 (V): N 129.863 129.863 127.383 2.480 RESID 43 (V): HA 4.146 4.146 4.508 -0.362 RESID 43 (V): C 174.995 174.995 173.846 1.149 RESID 43 (V): CA 61.044 61.044 60.297 0.747 RESID 43 (V): CB 33.869 33.869 35.424 -1.555 RESID 43 (V): H 8.865 8.865 8.939 -0.074 RESID 44 (F): N 126.292 126.292 127.000 -0.708 RESID 44 (F): HA 4.420 4.420 4.709 -0.289 RESID 44 (F): C 173.376 173.376 174.348 -0.972 RESID 44 (F): CA 56.797 56.797 55.418 1.379 RESID 44 (F): CB 37.723 37.723 38.745 -1.022 RESID 44 (F): H 8.624 8.624 8.552 0.072 RESID 45 (P): HA 4.592 4.592 4.530 0.062 RESID 45 (P): CA 62.577 62.577 62.626 -0.049 RESID 45 (P): CB 31.511 31.511 32.256 -0.745 RESID 46 (T): N 110.574 110.574 112.741 -2.167 RESID 46 (T): HA 4.366 4.366 4.401 -0.035 RESID 46 (T): C 175.620 175.620 175.609 0.011 RESID 46 (T): CA 62.019 62.019 62.523 -0.504 RESID 46 (T): CB 69.784 69.784 69.076 0.708 RESID 46 (T): H 8.258 8.258 8.049 0.209 RESID 47 (G): N 110.375 110.375 109.743 0.632 RESID 47 (G): C 173.358 173.358 173.544 -0.186 RESID 47 (G): CA 44.476 44.476 44.315 0.161 RESID 47 (G): H 8.077 8.077 7.917 0.160 RESID 48 (N): HA 4.680 4.680 4.760 -0.080 RESID 48 (N): CA 53.740 53.740 53.432 0.308 RESID 48 (N): CB 38.528 38.528 39.126 -0.598 RESID 49 (Y): N 118.289 118.289 119.736 -1.447 RESID 49 (Y): HA 4.698 4.698 4.786 -0.088 RESID 49 (Y): C 172.874 172.874 174.247 -1.373 RESID 49 (Y): CA 55.897 55.897 56.090 -0.193 RESID 49 (Y): CB 39.307 39.307 40.015 -0.708 RESID 49 (Y): H 7.747 7.747 7.989 -0.242 RESID 50 (D): N 118.670 118.670 123.160 -4.490 RESID 50 (D): HA 4.497 4.497 4.597 -0.100 RESID 50 (D): C 175.479 175.479 177.291 -1.812 RESID 50 (D): CA 53.106 53.106 53.941 -0.835 RESID 50 (D): CB 39.654 39.654 40.511 -0.857 RESID 50 (D): H 8.869 8.869 8.888 -0.019 RESID 51 (K): N 128.533 128.533 125.387 3.146 RESID 51 (K): HA 3.870 3.870 3.927 -0.057 RESID 51 (K): C 178.623 178.623 178.868 -0.245 RESID 51 (K): CA 59.363 59.363 59.037 0.326 RESID 51 (K): CB 32.232 32.232 32.023 0.209 RESID 51 (K): H 7.997 7.997 8.016 -0.019 RESID 52 (N): N 117.129 117.129 117.462 -0.333 RESID 52 (N): HA 4.441 4.441 4.679 -0.238 RESID 52 (N): C 178.325 178.325 178.056 0.269 RESID 52 (N): CA 56.257 56.257 55.444 0.812 RESID 52 (N): CB 37.753 37.753 38.033 -0.280 RESID 52 (N): H 8.194 8.194 8.094 0.100 RESID 53 (E): N 123.137 123.137 121.252 1.885 RESID 53 (E): HA 4.392 4.392 4.142 0.250 RESID 53 (E): C 178.437 178.437 178.546 -0.109 RESID 53 (E): CA 57.385 57.385 59.323 -1.938 RESID 53 (E): CB 28.631 28.631 29.514 -0.883 RESID 53 (E): H 8.005 8.005 8.361 -0.356 RESID 54 (A): N 121.708 121.708 121.909 -0.201 RESID 54 (A): HA 4.164 4.164 4.201 -0.037 RESID 54 (A): C 179.080 179.080 179.625 -0.545 RESID 54 (A): CA 55.653 55.653 54.958 0.695 RESID 54 (A): CB 18.717 18.717 18.918 -0.201 RESID 54 (A): H 8.428 8.428 7.947 0.481 RESID 55 (N): N 114.227 114.227 117.880 -3.653 RESID 55 (N): HA 4.483 4.483 4.582 -0.099 RESID 55 (N): C 177.637 177.637 177.306 0.331 RESID 55 (N): CA 55.932 55.932 55.933 -0.001 RESID 55 (N): CB 37.830 37.830 38.283 -0.453 RESID 55 (N): H 8.259 8.259 8.804 -0.545 RESID 56 (A): N 124.291 124.291 122.190 2.101 RESID 56 (A): HA 4.142 4.142 4.131 0.011 RESID 56 (A): C 180.223 180.223 179.747 0.476 RESID 56 (A): CA 55.383 55.383 54.947 0.436 RESID 56 (A): CB 17.921 17.921 18.451 -0.530 RESID 56 (A): H 7.923 7.923 7.618 0.305 RESID 57 (M): N 117.868 117.868 119.022 -1.154 RESID 57 (M): HA 4.149 4.149 4.021 0.128 RESID 57 (M): C 178.623 178.623 178.629 -0.006 RESID 57 (M): CA 59.273 59.273 59.928 -0.655 RESID 57 (M): CB 34.742 34.742 32.787 1.955 RESID 57 (M): H 7.947 7.947 8.089 -0.142 RESID 58 (V): N 118.931 118.931 118.632 0.299 RESID 58 (V): HA 3.387 3.387 3.566 -0.179 RESID 58 (V): C 177.265 177.265 177.779 -0.514 RESID 58 (V): CA 67.555 67.555 67.017 0.538 RESID 58 (V): CB 31.151 31.151 31.079 0.072 RESID 58 (V): H 7.757 7.757 8.217 -0.460 RESID 59 (N): N 117.092 117.092 118.845 -1.753 RESID 59 (N): HA 4.215 4.215 4.421 -0.206 RESID 59 (N): C 178.139 178.139 177.251 0.888 RESID 59 (N): CA 56.197 56.197 56.724 -0.527 RESID 59 (N): CB 37.813 37.813 38.928 -1.115 RESID 59 (N): H 8.290 8.290 8.560 -0.270 RESID 60 (R): N 119.679 119.679 119.391 0.288 RESID 60 (R): HA 4.103 4.103 4.184 -0.081 RESID 60 (R): C 179.734 179.734 178.498 1.236 RESID 60 (R): CA 60.789 60.789 58.883 1.906 RESID 60 (R): CB 30.898 30.898 29.894 1.004 RESID 60 (R): H 7.739 7.739 8.207 -0.468 RESID 61 (L): N 119.644 119.644 118.702 0.942 RESID 61 (L): HA 3.842 3.842 4.173 -0.331 RESID 61 (L): C 177.786 177.786 178.725 -0.939 RESID 61 (L): CA 57.799 57.799 56.877 0.922 RESID 61 (L): CB 42.585 42.585 41.793 0.792 RESID 61 (L): H 8.027 8.027 8.064 -0.037 RESID 62 (A): N 117.508 117.508 121.346 -3.838 RESID 62 (A): HA 3.775 3.775 4.131 -0.356 RESID 62 (A): C 175.981 175.981 179.163 -3.182 RESID 62 (A): CA 53.466 53.466 54.304 -0.838 RESID 62 (A): CB 17.557 17.557 18.705 -1.148 RESID 62 (A): H 7.817 7.817 8.064 -0.247 RESID 63 (N): N 114.803 114.803 116.785 -1.982 RESID 63 (N): HA 4.596 4.596 4.696 -0.100 RESID 63 (N): C 177.060 177.060 174.084 2.976 RESID 63 (N): CA 53.748 53.748 54.288 -0.540 RESID 63 (N): CB 39.344 39.344 37.599 1.744 RESID 63 (N): H 7.384 7.384 7.846 -0.462 RESID 64 (I): N 119.980 119.980 117.438 2.542 RESID 64 (I): HA 2.389 2.389 3.681 -1.292 RESID 64 (I): C 173.581 173.581 174.795 -1.214 RESID 64 (I): CA 63.025 63.025 60.859 2.166 RESID 64 (I): CB 37.345 37.345 39.386 -2.041 RESID 64 (I): H 7.580 7.580 7.475 0.105 RESID 65 (D): HA 4.267 4.267 4.683 -0.416 RESID 65 (D): CA 56.260 56.260 53.923 2.337 RESID 65 (D): CB 43.035 43.035 43.953 -0.918 RESID 65 (D): H 5.020 5.020 8.114 -3.094 RESID 66 (G): N 113.164 113.164 111.613 1.551 RESID 66 (G): C 175.423 175.423 175.540 -0.117 RESID 66 (G): CA 48.067 48.067 46.811 1.256 RESID 66 (G): H 9.138 9.138 8.670 0.468 RESID 67 (K): N 120.670 120.670 122.027 -1.357 RESID 67 (K): HA 3.974 3.974 3.907 0.067 RESID 67 (K): C 180.391 180.391 178.766 1.625 RESID 67 (K): CA 59.498 59.498 59.074 0.424 RESID 67 (K): CB 31.691 31.691 31.811 -0.120 RESID 67 (K): H 9.108 9.108 7.606 1.502 RESID 68 (Y): N 116.278 116.278 118.730 -2.452 RESID 68 (Y): HA 4.422 4.422 4.350 0.072 RESID 68 (Y): C 178.288 178.288 178.241 0.047 RESID 68 (Y): CA 58.553 58.553 59.208 -0.655 RESID 68 (Y): CB 38.083 38.083 37.763 0.320 RESID 68 (Y): H 7.214 7.214 7.304 -0.090 RESID 69 (L): N 116.701 116.701 120.932 -4.231 RESID 69 (L): HA 3.806 3.806 3.932 -0.126 RESID 69 (L): C 178.344 178.344 178.921 -0.577 RESID 69 (L): CA 58.003 58.003 58.173 -0.170 RESID 69 (L): CB 41.414 41.414 41.291 0.123 RESID 69 (L): H 7.111 7.111 7.802 -0.691 RESID 70 (N): N 116.788 116.788 117.263 -0.475 RESID 70 (N): HA 4.221 4.221 4.376 -0.155 RESID 70 (N): C 177.432 177.432 177.079 0.353 RESID 70 (N): CA 56.482 56.482 56.026 0.456 RESID 70 (N): CB 37.925 37.925 38.230 -0.305 RESID 70 (N): H 8.900 8.900 8.605 0.295 RESID 71 (A): N 121.526 121.526 123.287 -1.761 RESID 71 (A): HA 4.234 4.234 4.144 0.090 RESID 71 (A): C 180.837 180.837 179.763 1.074 RESID 71 (A): CA 54.952 54.952 55.114 -0.162 RESID 71 (A): CB 19.362 19.362 18.393 0.969 RESID 71 (A): H 7.214 7.214 7.794 -0.580 RESID 72 (L): N 120.223 120.223 118.815 1.408 RESID 72 (L): HA 3.786 3.786 3.906 -0.120 RESID 72 (L): C 178.474 178.474 178.984 -0.510 RESID 72 (L): CA 58.426 58.426 57.526 0.900 RESID 72 (L): CB 40.610 40.610 41.449 -0.839 RESID 72 (L): H 8.165 8.165 8.194 -0.029 RESID 73 (K): N 119.642 119.642 120.049 -0.407 RESID 73 (K): HA 4.067 4.067 3.952 0.115 RESID 73 (K): C 180.651 180.651 179.709 0.942 RESID 73 (K): CA 59.408 59.408 59.482 -0.074 RESID 73 (K): CB 32.025 32.025 32.158 -0.133 RESID 73 (K): H 7.828 7.828 8.335 -0.507 RESID 74 (Q): N 120.131 120.131 118.289 1.842 RESID 74 (Q): HA 3.999 3.999 4.152 -0.153 RESID 74 (Q): C 176.688 176.688 177.958 -1.270 RESID 74 (Q): CA 58.477 58.477 58.237 0.240 RESID 74 (Q): CB 28.201 28.201 28.800 -0.599 RESID 74 (Q): H 8.422 8.422 8.105 0.317 RESID 75 (N): N 114.522 114.522 115.849 -1.327 RESID 75 (N): HA 4.568 4.568 4.715 -0.147 RESID 75 (N): C 173.190 173.190 174.814 -1.624 RESID 75 (N): CA 54.040 54.040 54.051 -0.011 RESID 75 (N): CB 39.974 39.974 38.861 1.113 RESID 75 (N): H 7.323 7.323 7.916 -0.593 RESID 76 (N): N 115.310 115.310 116.714 -1.404 RESID 76 (N): HA 4.378 4.378 4.345 0.033 RESID 76 (N): C 173.469 173.469 174.238 -0.769 RESID 76 (N): CA 54.302 54.302 53.938 0.363 RESID 76 (N): CB 36.823 36.823 37.766 -0.943 RESID 76 (N): H 8.114 8.114 7.829 0.285 RESID 77 (L): N 120.098 120.098 121.009 -0.911 RESID 77 (L): HA 4.237 4.237 4.371 -0.134 RESID 77 (L): C 175.721 175.721 175.953 -0.232 RESID 77 (L): CA 55.099 55.099 54.640 0.459 RESID 77 (L): CB 42.045 42.045 41.478 0.567 RESID 77 (L): H 7.592 7.592 7.655 -0.063 RESID 78 (K): N 122.536 122.536 124.802 -2.266 RESID 78 (K): HA 5.144 5.144 4.508 0.636 RESID 78 (K): CA 52.881 52.881 54.467 -1.586 RESID 78 (K): CB 33.427 33.427 33.044 0.383 RESID 78 (K): H 8.044 8.044 8.219 -0.175 RESID 79 (I): N 122.630 122.630 122.740 -0.110 RESID 79 (I): HA 4.228 4.228 4.475 -0.247 RESID 79 (I): C 174.139 174.139 174.964 -0.825 RESID 79 (I): CA 60.255 60.255 59.135 1.120 RESID 79 (I): CB 39.561 39.561 37.472 2.089 RESID 79 (I): H 8.163 8.163 8.364 -0.201 RESID 80 (K): N 127.357 127.357 128.471 -1.114 RESID 80 (K): HA 4.471 4.471 4.900 -0.429 RESID 80 (K): C 174.530 174.530 174.600 -0.070 RESID 80 (K): CA 55.821 55.821 54.654 1.167 RESID 80 (K): CB 33.978 33.978 35.369 -1.391 RESID 80 (K): H 8.610 8.610 8.861 -0.251 RESID 81 (L): N 124.666 124.666 127.461 -2.795 RESID 81 (L): HA 5.037 5.037 4.995 0.043 RESID 81 (L): C 175.944 175.944 175.091 0.853 RESID 81 (L): CA 53.106 53.106 54.377 -1.271 RESID 81 (L): CB 41.533 41.533 42.954 -1.421 RESID 81 (L): H 8.209 8.209 8.581 -0.372 RESID 82 (L): N 120.621 120.621 123.556 -2.935 RESID 82 (L): HA 4.715 4.715 4.629 0.086 RESID 82 (L): C 177.786 177.786 175.850 1.936 RESID 82 (L): CA 53.241 53.241 54.062 -0.821 RESID 82 (L): CB 43.935 43.935 46.711 -2.776 RESID 82 (L): H 9.014 9.014 8.942 0.072 RESID 83 (S): N 115.904 115.904 116.564 -0.660 RESID 83 (S): HA 4.679 4.679 4.493 0.186 RESID 83 (S): C 174.827 174.827 173.454 1.373 RESID 83 (S): CA 57.899 57.899 57.197 0.702 RESID 83 (S): CB 64.191 64.191 63.617 0.574 RESID 83 (S): H 9.197 9.197 8.698 0.499 RESID 84 (G): N 112.888 112.888 108.488 4.400 RESID 84 (G): C 171.888 171.888 173.458 -1.570 RESID 84 (G): CA 44.193 44.193 43.663 0.530 RESID 84 (G): H 7.442 7.442 7.566 -0.124 RESID 85 (K): N 115.351 115.351 120.258 -4.907 RESID 85 (K): HA 3.856 3.856 4.296 -0.440 RESID 85 (K): C 179.758 179.758 178.201 1.557 RESID 85 (K): CA 56.482 56.482 56.511 -0.030 RESID 85 (K): CB 33.762 33.762 32.532 1.230 RESID 85 (K): H 8.114 8.114 8.391 -0.277 RESID 86 (L): N 124.335 124.335 126.072 -1.737 RESID 86 (L): HA 3.626 3.626 4.129 -0.503 RESID 86 (L): C 177.488 177.488 178.041 -0.553 RESID 86 (L): CA 58.958 58.958 58.352 0.606 RESID 86 (L): CB 42.734 42.734 42.270 0.464 RESID 86 (L): H 9.287 9.287 9.137 0.150 RESID 87 (T): N 97.035 97.035 107.746 -10.711 RESID 87 (T): HA 3.598 3.598 4.230 -0.632 RESID 87 (T): C 173.748 173.748 175.483 -1.735 RESID 87 (T): CA 61.061 61.061 64.321 -3.260 RESID 87 (T): CB 67.683 67.683 68.203 -0.520 RESID 87 (T): H 6.446 6.446 8.381 -1.935 RESID 88 (D): N 117.919 117.919 120.979 -3.060 RESID 88 (D): HA 4.592 4.592 4.752 -0.160 RESID 88 (D): C 177.302 177.302 176.107 1.195 RESID 88 (D): CA 54.900 54.900 54.017 0.883 RESID 88 (D): CB 40.967 40.967 41.413 -0.447 RESID 88 (D): H 7.095 7.095 7.594 -0.499 RESID 89 (E): N 119.162 119.162 120.482 -1.320 RESID 89 (E): HA 4.219 4.219 4.472 -0.253 RESID 89 (E): C 177.823 177.823 177.297 0.526 RESID 89 (E): CA 54.778 54.778 55.512 -0.734 RESID 89 (E): CB 30.067 30.067 31.179 -1.112 RESID 89 (E): H 7.323 7.323 7.692 -0.369 RESID 90 (K): N 124.490 124.490 122.951 1.539 RESID 90 (K): HA 3.852 3.852 4.116 -0.264 RESID 90 (K): C 178.958 178.958 178.442 0.516 RESID 90 (K): CA 59.858 59.858 59.460 0.398 RESID 90 (K): CB 32.052 32.052 32.528 -0.476 RESID 90 (K): H 8.730 8.730 8.761 -0.031 RESID 91 (E): N 117.474 117.474 119.137 -1.663 RESID 91 (E): HA 3.956 3.956 4.004 -0.048 RESID 91 (E): C 176.018 176.018 177.101 -1.083 RESID 91 (E): CA 58.373 58.373 58.390 -0.017 RESID 91 (E): CB 27.805 27.805 28.782 -0.977 RESID 91 (E): H 10.010 10.010 8.662 1.348 RESID 92 (Y): N 115.412 115.412 116.368 -0.956 RESID 92 (Y): HA 4.733 4.733 4.756 -0.023 RESID 92 (Y): C 175.628 175.628 176.156 -0.528 RESID 92 (Y): CA 55.909 55.909 56.004 -0.095 RESID 92 (Y): CB 38.011 38.011 37.994 0.017 RESID 92 (Y): H 7.211 7.211 7.363 -0.152 RESID 93 (A): N 124.948 124.948 125.094 -0.146 RESID 93 (A): HA 4.146 4.146 4.168 -0.022 RESID 93 (A): C 180.130 180.130 178.625 1.505 RESID 93 (A): CA 55.087 55.087 54.553 0.534 RESID 93 (A): CB 17.737 17.737 18.551 -0.814 RESID 93 (A): H 7.385 7.385 7.738 -0.353 RESID 94 (Y): N 115.280 115.280 115.261 0.019 RESID 94 (Y): HA 4.311 4.311 4.411 -0.100 RESID 94 (Y): C 175.628 175.628 175.926 -0.298 RESID 94 (Y): CA 58.639 58.639 58.000 0.639 RESID 94 (Y): CB 36.182 36.182 37.672 -1.490 RESID 94 (Y): H 8.109 8.109 8.421 -0.312 RESID 95 (L): N 122.115 122.115 119.102 3.013 RESID 95 (L): HA 3.733 3.733 4.136 -0.403 RESID 95 (L): C 176.446 176.446 176.770 -0.324 RESID 95 (L): CA 54.141 54.141 53.560 0.581 RESID 95 (L): CB 40.424 40.424 41.811 -1.387 RESID 95 (L): H 7.120 7.120 7.613 -0.493 RESID 96 (K): N 119.941 119.941 120.109 -0.168 RESID 96 (K): HA 4.159 4.159 4.036 0.123 RESID 96 (K): C 178.995 178.995 178.097 0.898 RESID 96 (K): CA 58.352 58.352 59.989 -1.637 RESID 96 (K): CB 32.603 32.603 32.390 0.213 RESID 96 (K): H 7.409 7.409 7.499 -0.090 RESID 97 (G): N 115.022 115.022 104.709 10.313 RESID 97 (G): C 173.277 173.277 174.065 -0.788 RESID 97 (G): CA 46.001 46.001 44.607 1.394 RESID 97 (G): H 9.784 9.784 8.576 1.208 RESID 98 (V): N 122.882 122.882 119.924 2.958 RESID 98 (V): HA 4.021 4.021 4.004 0.017 RESID 98 (V): C 174.697 174.697 175.444 -0.747 RESID 98 (V): CA 62.472 62.472 62.609 -0.137 RESID 98 (V): CB 31.691 31.691 32.043 -0.352 RESID 98 (V): H 8.173 8.173 7.476 0.697 RESID 99 (V): N 130.243 130.243 127.985 2.258 RESID 99 (V): HA 4.237 4.237 4.599 -0.362 RESID 99 (V): C 174.640 174.640 175.003 -0.363 RESID 99 (V): CA 60.758 60.758 59.862 0.896 RESID 99 (V): CB 33.149 33.149 32.623 0.526 RESID 99 (V): H 8.826 8.826 8.334 0.492 RESID 100 (P): HA 4.113 4.113 4.533 -0.420 RESID 100 (P): CA 62.026 62.026 61.999 0.027 RESID 100 (P): CB 31.150 31.150 31.868 -0.718 RESID 101 (K): N 123.142 123.142 123.787 -0.645 RESID 101 (K): HA 4.182 4.182 4.040 0.142 RESID 101 (K): C 177.693 177.693 177.756 -0.063 RESID 101 (K): CA 57.832 57.832 58.169 -0.337 RESID 101 (K): CB 31.511 31.511 32.781 -1.270 RESID 101 (K): H 8.346 8.346 8.684 -0.338 RESID 102 (G): N 115.377 115.377 114.196 1.181 RESID 102 (G): C 175.739 175.739 175.439 0.300 RESID 102 (G): CA 45.333 45.333 45.548 -0.215 RESID 102 (G): H 9.344 9.344 8.807 0.537 RESID 103 (W): N 120.309 120.309 121.211 -0.902 RESID 103 (W): HA 4.750 4.750 5.009 -0.259 RESID 103 (W): C 176.818 176.818 176.821 -0.003 RESID 103 (W): CA 55.694 55.694 54.619 1.075 RESID 103 (W): CB 28.223 28.223 29.484 -1.261 RESID 103 (W): H 8.275 8.275 8.188 0.087 RESID 104 (E): N 125.509 125.509 119.873 5.636 RESID 104 (E): HA 4.050 4.050 4.089 -0.039 RESID 104 (E): C 178.008 178.008 178.135 -0.127 RESID 104 (E): CA 60.353 60.353 58.716 1.637 RESID 104 (E): CB 27.646 27.646 28.839 -1.193 RESID 104 (E): H 9.793 9.793 8.556 1.237 RESID 105 (G): CA 45.626 45.626 45.511 0.115 RESID 106 (T): N 107.900 107.900 111.729 -3.829 RESID 106 (T): HA 4.286 4.286 4.478 -0.192 RESID 106 (T): C 176.297 176.297 175.757 0.540 RESID 106 (T): CA 62.841 62.841 60.796 2.045 RESID 106 (T): CB 71.647 71.647 70.372 1.275 RESID 106 (T): H 7.708 7.708 7.487 0.221 RESID 107 (G): N 110.957 110.957 111.361 -0.404 RESID 107 (G): C 173.451 173.451 174.590 -1.139 RESID 107 (G): CA 45.403 45.403 45.812 -0.409 RESID 107 (G): H 8.282 8.282 8.072 0.210 RESID 108 (K): N 120.663 120.663 121.075 -0.412 RESID 108 (K): HA 4.495 4.495 4.256 0.239 RESID 108 (K): C 175.925 175.925 175.449 0.476 RESID 108 (K): CA 55.529 55.529 56.569 -1.040 RESID 108 (K): CB 34.895 34.895 33.361 1.534 RESID 108 (K): H 7.783 7.783 7.564 0.219 RESID 109 (T): N 109.589 109.589 112.952 -3.363 RESID 109 (T): HA 4.858 4.858 4.974 -0.116 RESID 109 (T): C 176.465 176.465 175.990 0.475 RESID 109 (T): CA 59.751 59.751 60.052 -0.301 RESID 109 (T): CB 72.983 72.983 72.324 0.659 RESID 109 (T): H 8.642 8.642 7.875 0.767 RESID 110 (W): N 120.044 120.044 120.873 -0.829 RESID 110 (W): HA 4.049 4.049 4.395 -0.346 RESID 110 (W): C 177.135 177.135 178.061 -0.926 RESID 110 (W): CA 61.407 61.407 60.755 0.652 RESID 110 (W): CB 29.801 29.801 29.163 0.638 RESID 110 (W): H 9.185 9.185 9.016 0.169 RESID 111 (D): N 113.992 113.992 119.894 -5.902 RESID 111 (D): HA 4.307 4.307 4.368 -0.061 RESID 111 (D): CA 56.257 56.257 57.249 -0.992 RESID 111 (D): CB 40.952 40.952 40.862 0.090 RESID 111 (D): H 8.191 8.191 7.989 0.202 RESID 112 (D): N 115.237 115.237 116.629 -1.392 RESID 112 (D): HA 4.614 4.614 4.901 -0.287 RESID 112 (D): C 176.390 176.390 175.912 0.478 RESID 112 (D): CA 54.288 54.288 53.350 0.938 RESID 112 (D): CB 42.945 42.945 41.732 1.213 RESID 112 (D): H 7.963 7.963 7.947 0.016 RESID 113 (V): N 125.463 125.463 121.594 3.869 RESID 113 (V): HA 4.166 4.166 4.272 -0.106 RESID 113 (V): C 176.328 176.328 174.453 1.875 RESID 113 (V): CA 60.893 60.893 60.999 -0.106 RESID 113 (V): CB 32.475 32.475 33.850 -1.375 RESID 113 (V): H 7.611 7.611 7.520 0.091 RESID 114 (P): HA 4.121 4.121 4.732 -0.611 RESID 114 (P): CA 63.780 63.780 63.444 0.336 RESID 114 (P): CB 31.635 31.635 32.304 -0.669 RESID 115 (G): N 104.190 104.190 103.380 0.810 RESID 115 (G): CA 45.567 45.567 44.801 0.766 RESID 115 (G): H 6.802 6.802 7.452 -0.650 RESID 116 (L): N 121.637 121.637 116.309 5.328 RESID 116 (L): HA 4.485 4.485 5.171 -0.686 RESID 116 (L): CA 55.200 55.200 53.110 2.090 RESID 116 (L): CB 46.027 46.027 44.273 1.754 RESID 116 (L): H 8.846 8.846 8.997 -0.151 RESID 117 (G): N 111.343 111.343 105.880 5.463 RESID 117 (G): CA 44.916 44.916 44.197 0.719 RESID 117 (G): H 8.186 8.186 8.288 -0.102 RESID 118 (G): N 109.698 109.698 109.068 0.630 RESID 118 (G): CA 46.111 46.111 45.739 0.372 RESID 118 (G): H 6.950 6.950 8.120 -1.170 RESID 119 (S): N 119.174 119.174 116.495 2.679 RESID 119 (S): CA 60.625 60.625 59.752 0.873 RESID 119 (S): CB 63.514 63.514 63.314 0.200 RESID 119 (S): H 8.707 8.707 8.624 0.083 RESID 120 (T): N 110.487 110.487 109.450 1.037 RESID 120 (T): HA 4.403 4.403 4.576 -0.173 RESID 120 (T): CA 60.078 60.078 60.433 -0.355 RESID 120 (T): CB 71.154 71.154 71.706 -0.552 RESID 120 (T): H 7.486 7.486 7.249 0.237 RESID 121 (V): N 119.656 119.656 115.149 4.507 RESID 121 (V): HA 4.902 4.902 4.936 -0.034 RESID 121 (V): CA 61.228 61.228 59.503 1.725 RESID 121 (V): CB 34.650 34.650 34.334 0.316 RESID 121 (V): H 8.019 8.019 8.039 -0.020 RESID 122 (A): N 130.711 130.711 128.294 2.417 RESID 122 (A): HA 5.415 5.415 5.443 -0.028 RESID 122 (A): CA 50.630 50.630 50.153 0.477 RESID 122 (A): CB 21.779 21.779 22.573 -0.794 RESID 122 (A): H 8.566 8.566 8.455 0.111 RESID 123 (L): N 119.768 119.768 122.468 -2.700 RESID 123 (L): HA 4.789 4.789 4.786 0.003 RESID 123 (L): C 175.144 175.144 174.760 0.384 RESID 123 (L): CA 53.241 53.241 53.897 -0.656 RESID 123 (L): CB 47.086 47.086 46.904 0.182 RESID 123 (L): H 8.614 8.614 8.903 -0.289 RESID 124 (R): N 122.522 122.522 124.018 -1.496 RESID 124 (R): HA 4.390 4.390 4.857 -0.467 RESID 124 (R): C 175.348 175.348 176.533 -1.185 RESID 124 (R): CA 57.587 57.587 53.327 4.260 RESID 124 (R): CB 31.515 31.515 30.639 0.876 RESID 124 (R): H 8.621 8.621 8.950 -0.329 RESID 125 (I): N 125.895 125.895 127.081 -1.186 RESID 125 (I): HA 4.010 4.010 3.818 0.192 RESID 125 (I): C 177.786 177.786 177.526 0.260 RESID 125 (I): CA 63.639 63.639 63.624 0.014 RESID 125 (I): CB 38.747 38.747 37.651 1.096 RESID 125 (I): H 8.600 8.600 8.704 -0.104 RESID 126 (G): N 117.324 117.324 116.381 0.943 RESID 126 (G): C 176.688 176.688 175.182 1.506 RESID 126 (G): CA 45.499 45.499 46.322 -0.823 RESID 126 (G): H 8.772 8.772 9.124 -0.352 RESID 127 (F): N 121.787 121.787 119.424 2.363 RESID 127 (F): HA 4.537 4.537 4.815 -0.278 RESID 127 (F): C 174.065 174.065 176.420 -2.355 RESID 127 (F): CA 57.652 57.652 56.106 1.546 RESID 127 (F): CB 37.185 37.185 39.137 -1.952 RESID 127 (F): H 7.972 7.972 7.347 0.625 RESID 128 (S): N 114.842 114.842 114.707 0.135 RESID 128 (S): HA 4.238 4.238 4.299 -0.061 RESID 128 (S): CA 64.779 64.779 60.422 4.357 RESID 128 (S): CB 63.417 63.417 63.294 0.123 RESID 128 (S): H 8.256 8.256 7.772 0.484 RESID 129 (N): N 116.238 116.238 117.958 -1.720 RESID 129 (N): HA 4.587 4.587 4.785 -0.198 RESID 129 (N): C 173.358 173.358 175.110 -1.752 RESID 129 (N): CA 53.376 53.376 52.510 0.866 RESID 129 (N): CB 38.534 38.534 39.700 -1.166 RESID 129 (N): H 8.390 8.390 7.960 0.430 RESID 130 (K): N 119.498 119.498 122.391 -2.893 RESID 130 (K): HA 3.653 3.653 3.842 -0.189 RESID 130 (K): C 177.507 177.507 176.753 0.754 RESID 130 (K): CA 58.823 58.823 57.868 0.955 RESID 130 (K): CB 33.582 33.582 32.785 0.797 RESID 130 (K): H 7.850 7.850 8.623 -0.773 RESID 131 (G): N 114.608 114.608 114.721 -0.113 RESID 131 (G): C 175.721 175.721 173.191 2.530 RESID 131 (G): CA 44.498 44.498 44.581 -0.083 RESID 131 (G): H 7.986 7.986 7.343 0.643 RESID 132 (K): N 123.722 123.722 118.412 5.310 RESID 132 (K): HA 4.585 4.585 3.868 0.717 RESID 132 (K): C 174.995 174.995 176.077 -1.082 RESID 132 (K): CA 53.241 53.241 57.081 -3.840 RESID 132 (K): CB 28.473 28.473 30.724 -2.251 RESID 132 (K): H 7.401 7.401 8.639 -1.238 RESID 133 (G): N 103.872 103.872 103.284 0.588 RESID 133 (G): C 172.781 172.781 172.990 -0.209 RESID 133 (G): CA 45.445 45.445 45.160 0.285 RESID 133 (G): H 7.515 7.515 8.141 -0.626 RESID 134 (H): N 113.790 113.790 116.138 -2.348 RESID 134 (H): HA 4.585 4.585 4.902 -0.317 RESID 134 (H): C 173.023 173.023 173.523 -0.500 RESID 134 (H): CA 54.636 54.636 54.243 0.393 RESID 134 (H): CB 33.695 33.695 32.695 1.000 RESID 134 (H): H 7.259 7.259 7.736 -0.477 RESID 135 (D): N 120.750 120.750 118.793 1.957 RESID 135 (D): HA 4.930 4.930 4.567 0.363 RESID 135 (D): CA 53.658 53.658 53.709 -0.051 RESID 135 (D): CB 42.585 42.585 41.343 1.242 RESID 135 (D): H 8.878 8.878 8.471 0.407 RESID 136 (A): N 132.148 132.148 122.810 9.338 RESID 136 (A): HA 4.930 4.930 4.624 0.306 RESID 136 (A): CA 51.840 51.840 51.771 0.069 RESID 136 (A): CB 21.141 21.141 20.073 1.068 RESID 136 (A): H 11.404 11.404 7.955 3.449 RESID 137 (I): N 119.097 119.097 121.662 -2.565 RESID 137 (I): HA 3.954 3.954 3.837 0.117 RESID 137 (I): CA 61.378 61.378 62.798 -1.420 RESID 137 (I): CB 37.922 37.922 38.473 -0.551 RESID 137 (I): H 10.832 10.832 8.312 2.520 RESID 138 (N): N 115.194 115.194 114.490 0.704 RESID 138 (N): HA 4.804 4.804 4.863 -0.059 RESID 138 (N): C 173.990 173.990 174.443 -0.453 RESID 138 (N): CA 54.788 54.788 52.838 1.950 RESID 138 (N): CB 43.631 43.631 40.442 3.189 RESID 138 (N): H 6.590 6.590 7.767 -1.177 RESID 139 (L): N 129.081 129.081 126.106 2.975 RESID 139 (L): HA 3.429 3.429 4.280 -0.851 RESID 139 (L): CA 59.002 59.002 57.116 1.886 RESID 139 (L): CB 44.490 44.490 42.477 2.013 RESID 139 (L): H 9.463 9.463 8.989 0.474 RESID 140 (E): N 117.664 117.664 120.564 -2.900 RESID 140 (E): HA 4.048 4.048 3.994 0.054 RESID 140 (E): CA 58.727 58.727 59.159 -0.432 RESID 140 (E): CB 28.818 28.818 28.823 -0.004 RESID 140 (E): H 10.083 10.083 7.836 2.247 RESID 141 (L): N 124.566 124.566 119.886 4.680 RESID 141 (L): HA 4.029 4.029 4.016 0.013 RESID 141 (L): C 177.358 177.358 178.834 -1.476 RESID 141 (L): CA 59.178 59.178 57.661 1.517 RESID 141 (L): CB 42.310 42.310 41.986 0.324 RESID 141 (L): H 9.539 9.539 7.778 1.761 RESID 142 (H): N 116.369 116.369 119.486 -3.117 RESID 142 (H): HA 4.020 4.020 4.169 -0.149 RESID 142 (H): CA 59.686 59.686 59.796 -0.110 RESID 142 (H): CB 28.870 28.870 30.099 -1.229 RESID 142 (H): H 7.484 7.484 8.144 -0.660 RESID 143 (E): N 113.398 113.398 117.889 -4.491 RESID 143 (E): HA 4.455 4.455 3.712 0.743 RESID 143 (E): CA 58.471 58.471 58.884 -0.413 RESID 143 (E): CB 28.903 28.903 29.214 -0.311 RESID 143 (E): H 9.064 9.064 8.357 0.707 RESID 144 (T): N 115.773 115.773 116.488 -0.715 RESID 144 (T): HA 3.717 3.717 3.993 -0.276 RESID 144 (T): CA 68.006 68.006 66.802 1.204 RESID 144 (T): CB 66.676 66.676 68.403 -1.728 RESID 144 (T): H 7.902 7.902 8.672 -0.770 RESID 145 (A): N 124.280 124.280 123.731 0.549 RESID 145 (A): HA 2.887 2.887 3.926 -1.039 RESID 145 (A): C 179.572 179.572 179.312 0.260 RESID 145 (A): CA 55.402 55.402 54.495 0.907 RESID 145 (A): CB 19.833 19.833 17.922 1.911 RESID 145 (A): H 7.686 7.686 7.920 -0.234 RESID 146 (H): N 113.103 113.103 118.033 -4.930 RESID 146 (H): HA 4.597 4.597 3.957 0.640 RESID 146 (H): CA 58.239 58.239 56.989 1.250 RESID 146 (H): CB 28.597 28.597 28.429 0.168 RESID 146 (H): H 7.046 7.046 7.954 -0.908 RESID 147 (A): N 122.065 122.065 122.229 -0.164 RESID 147 (A): HA 4.623 4.623 4.045 0.578 RESID 147 (A): CA 54.435 54.435 54.850 -0.415 RESID 147 (A): CB 18.252 18.252 18.286 -0.034 RESID 147 (A): H 7.078 7.078 7.380 -0.302 RESID 148 (I): N 119.522 119.522 119.165 0.357 RESID 148 (I): HA 3.223 3.223 3.411 -0.188 RESID 148 (I): CA 65.890 65.890 65.659 0.231 RESID 148 (I): CB 37.750 37.750 37.436 0.314 RESID 148 (I): H 8.048 8.048 7.920 0.128 RESID 149 (D): N 118.490 118.490 119.687 -1.197 RESID 149 (D): HA 3.791 3.791 3.871 -0.080 RESID 149 (D): C 176.744 176.744 178.264 -1.520 RESID 149 (D): CA 56.707 56.707 57.218 -0.511 RESID 149 (D): CB 41.799 41.799 40.509 1.290 RESID 149 (D): H 8.608 8.608 8.000 0.608 RESID 150 (H): N 112.270 112.270 117.966 -5.696 RESID 150 (H): HA 4.511 4.511 4.318 0.193 RESID 150 (H): C 175.981 175.981 178.061 -2.080 RESID 150 (H): CA 58.672 58.672 58.519 0.153 RESID 150 (H): CB 30.069 30.069 30.354 -0.285 RESID 150 (H): H 7.653 7.653 7.560 0.093 RESID 151 (I): N 115.565 115.565 118.326 -2.761 RESID 151 (I): HA 3.574 3.574 3.922 -0.348 RESID 151 (I): C 176.762 176.762 177.334 -0.572 RESID 151 (I): CA 62.559 62.559 64.380 -1.821 RESID 151 (I): CB 37.993 37.993 38.105 -0.112 RESID 151 (I): H 8.705 8.705 8.248 0.457 RESID 152 (V): N 117.023 117.023 118.171 -1.148 RESID 152 (V): HA 3.839 3.839 3.813 0.026 RESID 152 (V): C 177.153 177.153 177.178 -0.025 RESID 152 (V): CA 64.449 64.449 65.541 -1.092 RESID 152 (V): CB 31.923 31.923 32.156 -0.233 RESID 152 (V): H 7.289 7.289 7.625 -0.336 RESID 153 (L): N 115.156 115.156 118.341 -3.185 RESID 153 (L): HA 4.458 4.458 4.270 0.188 RESID 153 (L): C 176.502 176.502 176.154 0.348 RESID 153 (L): CA 53.239 53.239 54.716 -1.477 RESID 153 (L): CB 41.684 41.684 41.560 0.124 RESID 153 (L): H 7.547 7.547 7.776 -0.229 RESID 154 (N): N 114.633 114.633 114.939 -0.306 RESID 154 (N): HA 4.133 4.133 4.524 -0.391 RESID 154 (N): C 174.046 174.046 174.213 -0.167 RESID 154 (N): CA 54.198 54.198 54.148 0.050 RESID 154 (N): CB 38.025 38.025 37.053 0.972 RESID 154 (N): H 7.167 7.167 8.194 -1.027 RESID 155 (D): N 114.010 114.010 112.998 1.012 RESID 155 (D): HA 3.836 3.836 4.475 -0.639 RESID 155 (D): C 177.153 177.153 176.600 0.553 RESID 155 (D): CA 54.958 54.958 55.578 -0.620 RESID 155 (D): CB 38.364 38.364 39.691 -1.327 RESID 155 (D): H 9.049 9.049 8.715 0.334 RESID 156 (I): N 123.991 123.991 121.088 2.903 RESID 156 (I): HA 4.054 4.054 3.693 0.361 RESID 156 (I): C 178.009 178.009 177.073 0.936 RESID 156 (I): CA 63.549 63.549 63.459 0.090 RESID 156 (I): CB 37.559 37.559 37.865 -0.306 RESID 156 (I): H 6.459 6.459 7.933 -1.474 RESID 157 (S): N 122.663 122.663 114.141 8.522 RESID 157 (S): HA 3.319 3.319 4.321 -1.002 RESID 157 (S): C 177.153 177.153 175.562 1.591 RESID 157 (S): CA 60.308 60.308 60.252 0.056 RESID 157 (S): CB 60.800 60.800 63.088 -2.288 RESID 157 (S): H 9.063 9.063 8.292 0.771 RESID 158 (K): N 116.410 116.410 118.857 -2.447 RESID 158 (K): HA 4.377 4.377 4.182 0.195 RESID 158 (K): C 177.153 177.153 176.482 0.671 RESID 158 (K): CA 55.177 55.177 57.024 -1.847 RESID 158 (K): CB 32.322 32.322 32.791 -0.469 RESID 158 (K): H 7.272 7.272 7.467 -0.195 RESID 159 (S): N 116.638 116.638 114.814 1.824 RESID 159 (S): HA 4.349 4.349 4.427 -0.078 RESID 159 (S): C 174.921 174.921 175.542 -0.621 RESID 159 (S): CA 58.340 58.340 57.365 0.975 RESID 159 (S): CB 65.902 65.902 64.437 1.465 RESID 159 (S): H 7.961 7.961 7.564 0.397 RESID 160 (A): N 125.438 125.438 130.667 -5.229 RESID 160 (A): HA 4.051 4.051 4.093 -0.042 RESID 160 (A): CA 55.490 55.490 55.139 0.351 RESID 160 (A): CB 17.891 17.891 18.849 -0.958 RESID 160 (A): H 9.104 9.104 8.904 0.200 RESID 161 (Q): N 115.908 115.908 117.671 -1.763 RESID 161 (Q): HA 4.068 4.068 4.085 -0.017 RESID 161 (Q): C 178.493 178.493 178.184 0.309 RESID 161 (Q): CA 59.003 59.003 58.279 0.724 RESID 161 (Q): CB 27.982 27.982 28.397 -0.415 RESID 161 (Q): H 8.868 8.868 8.439 0.429 RESID 162 (F): N 119.341 119.341 120.194 -0.853 RESID 162 (F): HA 3.822 3.822 4.177 -0.355 RESID 162 (F): C 176.967 176.967 176.239 0.728 RESID 162 (F): CA 61.534 61.534 58.135 3.399 RESID 162 (F): CB 39.104 39.104 39.228 -0.124 RESID 162 (F): H 7.836 7.836 8.205 -0.369 RESID 163 (K): N 119.558 119.558 119.333 0.225 RESID 163 (K): HA 3.808 3.808 4.050 -0.242 RESID 163 (K): C 178.958 178.958 178.984 -0.026 RESID 163 (K): CA 60.893 60.893 58.355 2.538 RESID 163 (K): CB 31.421 31.421 31.708 -0.287 RESID 163 (K): H 8.566 8.566 7.448 1.118 RESID 164 (Q): N 116.718 116.718 118.558 -1.840 RESID 164 (Q): HA 4.040 4.040 4.133 -0.093 RESID 164 (Q): C 178.344 178.344 178.267 0.077 RESID 164 (Q): CA 58.396 58.396 58.902 -0.506 RESID 164 (Q): CB 28.451 28.451 28.174 0.277 RESID 164 (Q): H 7.521 7.521 8.348 -0.827 RESID 165 (I): N 121.324 121.324 120.786 0.538 RESID 165 (I): HA 3.343 3.343 3.852 -0.509 RESID 165 (I): C 177.730 177.730 177.690 0.040 RESID 165 (I): CA 65.350 65.350 64.195 1.155 RESID 165 (I): CB 38.083 38.083 37.788 0.295 RESID 165 (I): H 6.880 6.880 7.471 -0.591 RESID 166 (F): N 121.586 121.586 122.008 -0.422 RESID 166 (F): HA 3.449 3.449 3.834 -0.385 RESID 166 (F): C 177.228 177.228 176.973 0.255 RESID 166 (F): CA 59.661 59.661 60.948 -1.287 RESID 166 (F): CB 38.731 38.731 38.708 0.023 RESID 166 (F): H 8.541 8.541 8.279 0.262 RESID 167 (A): N 121.948 121.948 121.535 0.413 RESID 167 (A): HA 3.555 3.555 3.684 -0.129 RESID 167 (A): C 178.623 178.623 178.690 -0.067 RESID 167 (A): CA 54.428 54.428 54.758 -0.329 RESID 167 (A): CB 17.959 17.959 18.034 -0.075 RESID 167 (A): H 8.171 8.171 8.273 -0.102 RESID 168 (K): N 115.207 115.207 117.731 -2.524 RESID 168 (K): HA 4.202 4.202 4.002 0.200 RESID 168 (K): C 178.697 178.697 178.194 0.503 RESID 168 (K): CA 57.524 57.524 58.638 -1.114 RESID 168 (K): CB 34.032 34.032 32.950 1.081 RESID 168 (K): H 6.942 6.942 7.627 -0.685 RESID 169 (E): N 116.644 116.644 111.725 4.919 RESID 169 (E): HA 4.277 4.277 4.597 -0.320 RESID 169 (E): C 176.632 176.632 177.414 -0.782 RESID 169 (E): CA 57.501 57.501 55.812 1.689 RESID 169 (E): CB 31.061 31.061 30.840 0.221 RESID 169 (E): H 8.353 8.353 8.377 -0.024 RESID 170 (G): N 105.844 105.844 108.738 -2.894 RESID 170 (G): C 172.799 172.799 173.932 -1.133 RESID 170 (G): CA 45.537 45.537 45.896 -0.359 RESID 170 (G): H 7.613 7.613 7.599 0.014 RESID 171 (R): N 114.317 114.317 114.522 -0.205 RESID 171 (R): HA 4.273 4.273 4.367 -0.094 RESID 171 (R): C 179.293 179.293 177.436 1.857 RESID 171 (R): CA 55.987 55.987 56.038 -0.051 RESID 171 (R): CB 29.044 29.044 30.044 -1.000 RESID 171 (R): H 7.376 7.376 7.686 -0.310 RESID 172 (S): N 116.379 116.379 117.469 -1.090 RESID 172 (S): HA 4.238 4.238 4.324 -0.086 RESID 172 (S): C 173.506 173.506 175.914 -2.408 RESID 172 (S): CA 60.784 60.784 60.473 0.311 RESID 172 (S): CB 64.029 64.029 63.033 0.996 RESID 172 (S): H 8.010 8.010 8.275 -0.265 RESID 173 (L): N 121.770 121.770 119.941 1.829 RESID 173 (L): HA 4.437 4.437 4.121 0.316 RESID 173 (L): C 177.135 177.135 177.926 -0.791 RESID 173 (L): CA 53.196 53.196 55.286 -2.090 RESID 173 (L): CB 42.945 42.945 41.931 1.014 RESID 173 (L): H 9.088 9.088 8.106 0.982 RESID 174 (G): N 107.190 107.190 106.854 0.336 RESID 174 (G): C 172.948 172.948 175.154 -2.206 RESID 174 (G): CA 44.128 44.128 46.208 -2.080 RESID 174 (G): H 7.469 7.469 8.119 -0.650 RESID 175 (N): N 118.367 118.367 121.886 -3.519 RESID 175 (N): HA 4.470 4.470 4.880 -0.410 RESID 175 (N): CA 52.746 52.746 51.467 1.279 RESID 175 (N): CB 37.257 37.257 37.251 0.006 RESID 175 (N): H 8.703 8.703 7.943 0.760 RESID 176 (V): N 112.568 112.568 117.220 -4.652 RESID 176 (V): HA 3.465 3.465 3.838 -0.373 RESID 176 (V): C 177.265 177.265 176.893 0.372 RESID 176 (V): CA 66.565 66.565 66.171 0.394 RESID 176 (V): CB 31.630 31.630 31.138 0.492 RESID 176 (V): H 8.228 8.228 8.018 0.210 RESID 177 (N): N 117.588 117.588 116.785 0.803 RESID 177 (N): HA 4.678 4.678 4.698 -0.020 RESID 177 (N): C 173.190 173.190 175.697 -2.507 RESID 177 (N): CA 53.826 53.826 54.209 -0.383 RESID 177 (N): CB 37.790 37.790 37.988 -0.198 RESID 177 (N): H 8.642 8.642 8.463 0.178 RESID 178 (Y): N 119.568 119.568 119.022 0.546 RESID 178 (Y): HA 4.914 4.914 4.633 0.281 RESID 178 (Y): CA 59.609 59.609 59.616 -0.007 RESID 178 (Y): CB 41.395 41.395 40.173 1.222 RESID 178 (Y): H 8.018 8.018 8.050 -0.032 RESID 179 (L): N 118.867 118.867 118.174 0.693 RESID 179 (L): HA 4.116 4.116 4.434 -0.318 RESID 179 (L): CA 57.857 57.857 56.984 0.873 RESID 179 (L): CB 41.804 41.804 41.952 -0.147 RESID 179 (L): H 8.437 8.437 8.271 0.166 RESID 180 (G): N 93.079 93.079 105.301 -12.222 RESID 180 (G): CA 45.666 45.666 46.206 -0.540 RESID 180 (G): H 6.538 6.538 8.051 -1.513 RESID 181 (V): N 116.071 116.071 119.376 -3.305 RESID 181 (V): HA 4.071 4.071 4.011 0.060 RESID 181 (V): C 175.014 175.014 175.362 -0.348 RESID 181 (V): CA 62.661 62.661 63.453 -0.792 RESID 181 (V): CB 34.392 34.392 32.791 1.601 RESID 181 (V): H 6.878 6.878 7.654 -0.776 RESID 182 (Y): N 120.167 120.167 116.833 3.334 RESID 182 (Y): HA 5.113 5.113 4.888 0.225 RESID 182 (Y): C 173.916 173.916 173.832 0.084 RESID 182 (Y): CA 54.006 54.006 55.007 -1.001 RESID 182 (Y): CB 38.983 38.983 38.849 0.135 RESID 182 (Y): H 7.172 7.172 7.506 -0.334 RESID 183 (P): HA 3.543 3.543 4.314 -0.771 RESID 183 (P): CA 65.350 65.350 64.532 0.818 RESID 183 (P): CB 30.310 30.310 32.127 -1.817 RESID 184 (E): N 117.726 117.726 118.741 -1.015 RESID 184 (E): HA 4.168 4.168 4.034 0.134 RESID 184 (E): C 180.893 180.893 177.957 2.936 RESID 184 (E): CA 59.139 59.139 59.399 -0.260 RESID 184 (E): CB 27.376 27.376 27.602 -0.226 RESID 184 (E): H 10.713 10.713 8.848 1.865 RESID 185 (E): N 120.258 120.258 119.913 0.345 RESID 185 (E): HA 4.636 4.636 4.302 0.334 RESID 185 (E): CA 57.698 57.698 58.981 -1.283 RESID 185 (E): CB 28.284 28.284 29.409 -1.125 RESID 185 (E): H 7.568 7.568 7.543 0.025 RESID 186 (F): N 120.489 120.489 121.390 -0.901 RESID 186 (F): HA 4.425 4.425 4.369 0.056 RESID 186 (F): C 178.754 178.754 177.575 1.179 RESID 186 (F): CA 62.837 62.837 59.787 3.050 RESID 186 (F): CB 39.254 39.254 38.755 0.499 RESID 186 (F): H 8.083 8.083 7.569 0.514 RESID 187 (F): N 119.450 119.450 121.103 -1.653 RESID 187 (F): HA 3.517 3.517 3.938 -0.421 RESID 187 (F): C 175.051 175.051 176.738 -1.687 RESID 187 (F): CA 62.817 62.817 62.013 0.804 RESID 187 (F): CB 39.434 39.434 38.834 0.600 RESID 187 (F): H 9.290 9.290 8.412 0.878 RESID 188 (A): N 120.314 120.314 120.597 -0.283 RESID 188 (A): HA 3.347 3.347 3.649 -0.302 RESID 188 (A): C 178.270 178.270 179.391 -1.121 RESID 188 (A): CA 54.429 54.429 54.827 -0.398 RESID 188 (A): CB 15.422 15.422 18.109 -2.687 RESID 188 (A): H 7.053 7.053 8.450 -1.397 RESID 189 (E): N 117.628 117.628 120.228 -2.600 RESID 189 (E): HA 4.627 4.627 4.426 0.201 RESID 189 (E): C 179.311 179.311 179.021 0.290 RESID 189 (E): CA 58.192 58.192 59.431 -1.239 RESID 189 (E): CB 30.877 30.877 29.855 1.022 RESID 189 (E): H 8.455 8.455 8.739 -0.284 RESID 190 (S): N 116.773 116.773 117.152 -0.379 RESID 190 (S): HA 3.719 3.719 4.246 -0.527 RESID 190 (S): C 175.377 175.377 176.532 -1.155 RESID 190 (S): CA 63.539 63.539 62.891 0.648 RESID 190 (S): CB 61.831 61.831 63.023 -1.192 RESID 190 (S): H 8.292 8.292 8.283 0.009 RESID 191 (F): N 123.881 123.881 122.410 1.471 RESID 191 (F): HA 3.490 3.490 3.971 -0.481 RESID 191 (F): C 176.871 176.871 176.885 -0.014 RESID 191 (F): CA 61.614 61.614 61.421 0.193 RESID 191 (F): CB 39.331 39.331 38.686 0.645 RESID 191 (F): H 8.204 8.204 8.355 -0.151 RESID 192 (A): N 119.956 119.956 122.240 -2.284 RESID 192 (A): HA 4.044 4.044 4.146 -0.102 RESID 192 (A): C 178.902 178.902 179.502 -0.600 RESID 192 (A): CA 55.939 55.939 55.275 0.664 RESID 192 (A): CB 17.827 17.827 18.021 -0.195 RESID 192 (A): H 7.940 7.940 8.500 -0.560 RESID 193 (Y): N 116.693 116.693 118.766 -2.073 RESID 193 (Y): HA 3.742 3.742 4.170 -0.428 RESID 193 (Y): C 178.863 178.863 178.018 0.845 RESID 193 (Y): CA 61.974 61.974 62.855 -0.881 RESID 193 (Y): CB 39.254 39.254 38.284 0.970 RESID 193 (Y): H 8.768 8.768 8.737 0.031 RESID 194 (Y): N 118.118 118.118 120.494 -2.376 RESID 194 (Y): HA 3.456 3.456 4.336 -0.880 RESID 194 (Y): C 177.842 177.842 176.758 1.084 RESID 194 (Y): CA 61.927 61.927 61.456 0.471 RESID 194 (Y): CB 38.190 38.190 38.691 -0.501 RESID 194 (Y): H 8.578 8.578 8.344 0.234 RESID 195 (Y): N 110.741 110.741 113.353 -2.612 RESID 195 (Y): HA 4.285 4.285 4.564 -0.279 RESID 195 (Y): C 176.558 176.558 176.909 -0.351 RESID 195 (Y): CA 60.578 60.578 59.466 1.112 RESID 195 (Y): CB 40.563 40.563 39.266 1.298 RESID 195 (Y): H 7.407 7.407 8.026 -0.619 RESID 196 (L): N 123.204 123.204 120.750 2.454 RESID 196 (L): HA 3.936 3.936 4.174 -0.238 RESID 196 (L): C 175.572 175.572 176.507 -0.935 RESID 196 (L): CA 60.628 60.628 56.398 4.230 RESID 196 (L): CB 39.074 39.074 43.023 -3.949 RESID 196 (L): H 8.020 8.020 8.257 -0.237 RESID 197 (N): N 108.934 108.934 111.907 -2.973 RESID 197 (N): HA 4.531 4.531 4.835 -0.304 RESID 197 (N): C 174.400 174.400 175.334 -0.934 RESID 197 (N): CA 52.724 52.724 52.346 0.378 RESID 197 (N): CB 38.972 38.972 38.975 -0.003 RESID 197 (N): H 7.504 7.504 7.791 -0.287 RESID 198 (Q): N 115.806 115.806 117.848 -2.042 RESID 198 (Q): HA 4.762 4.762 4.007 0.755 RESID 198 (Q): C 177.953 177.953 177.536 0.417 RESID 198 (Q): CA 58.778 58.778 59.570 -0.792 RESID 198 (Q): CB 28.809 28.809 28.281 0.528 RESID 198 (Q): H 8.529 8.529 8.664 -0.135 RESID 199 (D): N 121.708 121.708 120.313 1.395 RESID 199 (D): HA 4.433 4.433 4.491 -0.058 RESID 199 (D): C 179.572 179.572 178.428 1.144 RESID 199 (D): CA 57.520 57.520 57.424 0.096 RESID 199 (D): CB 40.797 40.797 41.056 -0.259 RESID 199 (D): H 8.224 8.224 8.023 0.201 RESID 200 (T): N 115.219 115.219 114.536 0.683 RESID 200 (T): HA 3.934 3.934 4.102 -0.168 RESID 200 (T): CA 65.926 65.926 66.012 -0.086 RESID 200 (T): CB 69.726 69.726 68.609 1.117 RESID 200 (T): H 8.976 8.976 8.590 0.386 RESID 201 (N): N 124.674 124.674 120.336 4.338 RESID 201 (N): HA 4.007 4.007 4.574 -0.567 RESID 201 (N): C 176.632 176.632 177.459 -0.827 RESID 201 (N): CA 59.048 59.048 56.709 2.340 RESID 201 (N): CB 39.794 39.794 38.564 1.230 RESID 201 (N): H 8.195 8.195 8.168 0.027 RESID 202 (S): N 113.621 113.621 116.708 -3.087 RESID 202 (S): HA 4.007 4.007 4.023 -0.016 RESID 202 (S): C 177.153 177.153 176.424 0.729 RESID 202 (S): CA 61.671 61.671 61.535 0.136 RESID 202 (S): CB 62.751 62.751 63.136 -0.385 RESID 202 (S): H 8.104 8.104 8.052 0.052 RESID 203 (K): N 123.785 123.785 122.785 1.000 RESID 203 (K): HA 4.076 4.076 4.139 -0.063 RESID 203 (K): C 178.754 178.754 178.351 0.403 RESID 203 (K): CA 59.060 59.060 58.593 0.467 RESID 203 (K): CB 31.962 31.962 32.108 -0.146 RESID 203 (K): H 8.168 8.168 7.935 0.233 RESID 204 (L): N 120.459 120.459 120.916 -0.457 RESID 204 (L): HA 3.857 3.857 3.943 -0.086 RESID 204 (L): C 176.934 176.934 178.491 -1.557 RESID 204 (L): CA 58.546 58.546 58.396 0.150 RESID 204 (L): CB 41.573 41.573 41.921 -0.348 RESID 204 (L): H 8.355 8.355 8.695 -0.340 RESID 205 (K): N 117.936 117.936 118.898 -0.962 RESID 205 (K): HA 3.054 3.054 3.933 -0.879 RESID 205 (K): C 177.376 177.376 179.221 -1.845 RESID 205 (K): CA 59.609 59.609 59.140 0.469 RESID 205 (K): CB 32.115 32.115 31.789 0.326 RESID 205 (K): H 7.679 7.679 8.197 -0.518 RESID 206 (S): N 108.602 108.602 113.924 -5.322 RESID 206 (S): HA 4.119 4.119 4.300 -0.181 RESID 206 (S): C 175.683 175.683 175.769 -0.086 RESID 206 (S): CA 60.173 60.173 60.414 -0.241 RESID 206 (S): CB 63.504 63.504 63.380 0.124 RESID 206 (S): H 7.323 7.323 7.902 -0.579 RESID 207 (A): N 121.983 121.983 121.900 0.083 RESID 207 (A): HA 4.297 4.297 4.256 0.041 RESID 207 (A): C 178.381 178.381 177.086 1.295 RESID 207 (A): CA 54.467 54.467 54.057 0.410 RESID 207 (A): CB 20.438 20.438 20.207 0.231 RESID 207 (A): H 8.249 8.249 8.193 0.056 RESID 208 (C): N 113.484 113.484 115.019 -1.535 RESID 208 (C): HA 4.547 4.547 5.115 -0.568 RESID 208 (C): C 171.088 171.088 173.266 -2.178 RESID 208 (C): CA 55.009 55.009 56.263 -1.254 RESID 208 (C): CB 28.901 28.901 28.837 0.064 RESID 208 (C): H 8.628 8.628 8.401 0.227 RESID 209 (P): HA 4.338 4.338 4.509 -0.171 RESID 209 (P): CA 65.618 65.618 65.593 0.025 RESID 209 (P): CB 32.028 32.028 32.280 -0.252 RESID 210 (Q): N 122.597 122.597 117.559 5.038 RESID 210 (Q): HA 4.242 4.242 4.280 -0.038 RESID 210 (Q): C 180.502 180.502 178.983 1.519 RESID 210 (Q): CA 59.678 59.678 58.412 1.266 RESID 210 (Q): CB 28.811 28.811 27.898 0.913 RESID 210 (Q): H 11.292 11.292 8.793 2.499 RESID 211 (T): N 125.894 125.894 118.434 7.460 RESID 211 (T): HA 3.715 3.715 4.341 -0.626 RESID 211 (T): CA 68.906 68.906 67.040 1.866 RESID 211 (T): CB 68.001 68.001 68.649 -0.648 RESID 211 (T): H 10.185 10.185 9.175 1.010 RESID 212 (Y): N 122.353 122.353 122.924 -0.571 RESID 212 (Y): HA 3.725 3.725 4.248 -0.523 RESID 212 (Y): C 177.135 177.135 177.402 -0.267 RESID 212 (Y): CA 63.414 63.414 62.273 1.141 RESID 212 (Y): CB 39.344 39.344 38.383 0.961 RESID 212 (Y): H 9.081 9.081 8.155 0.926 RESID 213 (S): N 112.623 112.623 115.489 -2.866 RESID 213 (S): HA 4.318 4.318 4.251 0.067 RESID 213 (S): C 176.260 176.260 176.948 -0.688 RESID 213 (S): CA 61.818 61.818 61.304 0.514 RESID 213 (S): CB 62.752 62.752 63.027 -0.275 RESID 213 (S): H 8.164 8.164 7.956 0.208 RESID 214 (F): N 123.428 123.428 123.385 0.043 RESID 214 (F): HA 4.194 4.194 4.226 -0.032 RESID 214 (F): C 178.195 178.195 176.770 1.425 RESID 214 (F): CA 61.576 61.576 61.419 0.157 RESID 214 (F): CB 39.614 39.614 39.220 0.394 RESID 214 (F): H 8.374 8.374 8.378 -0.004 RESID 215 (L): N 119.958 119.958 119.227 0.731 RESID 215 (L): HA 3.683 3.683 3.628 0.055 RESID 215 (L): C 179.981 179.981 178.531 1.450 RESID 215 (L): CA 57.697 57.697 57.771 -0.074 RESID 215 (L): CB 40.784 40.784 41.520 -0.736 RESID 215 (L): H 8.444 8.444 8.528 -0.084 RESID 216 (Q): N 121.480 121.480 118.335 3.145 RESID 216 (Q): HA 3.771 3.771 3.955 -0.184 RESID 216 (Q): C 179.051 179.051 177.540 1.511 RESID 216 (Q): CA 59.225 59.225 58.559 0.666 RESID 216 (Q): CB 29.684 29.684 28.342 1.342 RESID 216 (Q): H 8.502 8.502 8.701 -0.199 RESID 217 (N): N 116.472 116.472 119.030 -2.558 RESID 217 (N): HA 4.327 4.327 4.557 -0.230 RESID 217 (N): C 177.562 177.562 178.201 -0.639 RESID 217 (N): CA 55.639 55.639 55.462 0.178 RESID 217 (N): CB 38.444 38.444 38.446 -0.002 RESID 217 (N): H 8.044 8.044 7.418 0.626 RESID 218 (L): N 121.399 121.399 121.499 -0.100 RESID 218 (L): HA 3.842 3.842 3.938 -0.096 RESID 218 (L): C 177.414 177.414 177.842 -0.428 RESID 218 (L): CA 56.948 56.948 57.626 -0.678 RESID 218 (L): CB 42.894 42.894 42.005 0.889 RESID 218 (L): H 7.589 7.589 7.924 -0.335 RESID 219 (A): N 117.806 117.806 116.121 1.685 RESID 219 (A): HA 3.891 3.891 4.673 -0.782 RESID 219 (A): C 176.409 176.409 177.339 -0.930 RESID 219 (A): CA 52.398 52.398 50.570 1.828 RESID 219 (A): CB 18.638 18.638 18.527 0.111 RESID 219 (A): H 6.789 6.789 7.745 -0.956 N HA C CA CB H RESID 30 (T): -2.561 -0.098 -0.151 -2.760 0.785 -0.161 RESID 31 (I): 1.151 -0.318 -0.365 2.054 0.783 0.526 RESID 32 (Q): -0.028 -0.183 -0.201 0.464 -0.031 0.245 RESID 33 (Q): -0.679 0.138 0.157 -0.343 -0.496 -0.347 RESID 34 (N): 1.432 -0.125 0.517 0.016 -1.224 0.113 RESID 35 (K): 1.999 -0.255 1.096 1.397 -0.874 0.143 RESID 36 (D): 2.988 -0.068 2.154 0.631 -0.945 0.337 RESID 37 (T): 4.715 -0.211 0.846 0.412 -1.123 0.432 RESID 38 (L): -0.098 -0.143 0.466 0.670 -0.460 0.383 RESID 39 (S): 2.717 0.163 -0.392 0.623 -0.222 0.270 RESID 40 (Q): -0.250 0.202 -1.522 -2.065 0.236 -0.343 RESID 41 (I): 7.103 -0.101 -0.228 1.391 0.908 -0.259 RESID 42 (V): -3.207 -0.372 0.422 1.172 -1.297 0.066 RESID 43 (V): 2.480 -0.362 1.149 0.747 -1.555 -0.074 RESID 44 (F): -0.708 -0.289 -0.972 1.379 -1.022 0.072 RESID 45 (P): ----- 0.062 ----- -0.049 -0.745 ----- RESID 46 (T): -2.167 -0.035 0.011 -0.504 0.708 0.209 RESID 47 (G): 0.632 ----- -0.186 0.161 ----- 0.160 RESID 48 (N): ----- -0.080 ----- 0.308 -0.598 ----- RESID 49 (Y): -1.447 -0.088 -1.373 -0.193 -0.708 -0.242 RESID 50 (D): -4.490 -0.100 -1.812 -0.835 -0.857 -0.019 RESID 51 (K): 3.146 -0.057 -0.245 0.326 0.209 -0.019 RESID 52 (N): -0.333 -0.238 0.269 0.812 -0.280 0.100 RESID 53 (E): 1.885 0.250 -0.109 -1.938 -0.883 -0.356 RESID 54 (A): -0.201 -0.037 -0.545 0.695 -0.201 0.481 RESID 55 (N): -3.653 -0.099 0.331 -0.001 -0.453 -0.545 RESID 56 (A): 2.101 0.011 0.476 0.436 -0.530 0.305 RESID 57 (M): -1.154 0.128 -0.006 -0.655 1.955 -0.142 RESID 58 (V): 0.299 -0.179 -0.514 0.538 0.072 -0.460 RESID 59 (N): -1.753 -0.206 0.888 -0.527 -1.115 -0.270 RESID 60 (R): 0.288 -0.081 1.236 1.906 1.004 -0.468 RESID 61 (L): 0.942 -0.331 -0.939 0.922 0.792 -0.037 RESID 62 (A): -3.838 -0.356 -3.182 -0.838 -1.148 -0.247 RESID 63 (N): -1.982 -0.100 2.976 -0.540 1.744 -0.462 RESID 64 (I): 2.542 -1.292 -1.214 2.166 -2.041 0.105 RESID 65 (D): ----- -0.416 ----- 2.337 -0.918 -3.094 RESID 66 (G): 1.551 ----- -0.117 1.256 ----- 0.468 RESID 67 (K): -1.357 0.067 1.625 0.424 -0.120 1.502 RESID 68 (Y): -2.452 0.072 0.047 -0.655 0.320 -0.090 RESID 69 (L): -4.231 -0.126 -0.577 -0.170 0.123 -0.691 RESID 70 (N): -0.475 -0.155 0.353 0.456 -0.305 0.295 RESID 71 (A): -1.761 0.090 1.074 -0.162 0.969 -0.580 RESID 72 (L): 1.408 -0.120 -0.510 0.900 -0.839 -0.029 RESID 73 (K): -0.407 0.115 0.942 -0.074 -0.133 -0.507 RESID 74 (Q): 1.842 -0.153 -1.270 0.240 -0.599 0.317 RESID 75 (N): -1.327 -0.147 -1.624 -0.011 1.113 -0.593 RESID 76 (N): -1.404 0.033 -0.769 0.363 -0.943 0.285 RESID 77 (L): -0.911 -0.134 -0.232 0.459 0.567 -0.063 RESID 78 (K): -2.266 0.636 ----- -1.586 0.383 -0.175 RESID 79 (I): -0.110 -0.247 -0.825 1.120 2.089 -0.201 RESID 80 (K): -1.114 -0.429 -0.070 1.167 -1.391 -0.251 RESID 81 (L): -2.795 0.043 0.853 -1.271 -1.421 -0.372 RESID 82 (L): -2.935 0.086 1.936 -0.821 -2.776 0.072 RESID 83 (S): -0.660 0.186 1.373 0.702 0.574 0.499 RESID 84 (G): 4.400 ----- -1.570 0.530 ----- -0.124 RESID 85 (K): -4.907 -0.440 1.557 -0.030 1.230 -0.277 RESID 86 (L): -1.737 -0.503 -0.553 0.606 0.464 0.150 RESID 87 (T): -10.711 -0.632 -1.735 -3.260 -0.520 -1.935 RESID 88 (D): -3.060 -0.160 1.195 0.883 -0.447 -0.499 RESID 89 (E): -1.320 -0.253 0.526 -0.734 -1.112 -0.369 RESID 90 (K): 1.539 -0.264 0.516 0.398 -0.476 -0.031 RESID 91 (E): -1.663 -0.048 -1.083 -0.017 -0.977 1.348 RESID 92 (Y): -0.956 -0.023 -0.528 -0.095 0.017 -0.152 RESID 93 (A): -0.146 -0.022 1.505 0.534 -0.814 -0.353 RESID 94 (Y): 0.019 -0.100 -0.298 0.639 -1.490 -0.312 RESID 95 (L): 3.013 -0.403 -0.324 0.581 -1.387 -0.493 RESID 96 (K): -0.168 0.123 0.898 -1.637 0.213 -0.090 RESID 97 (G): 10.313 ----- -0.788 1.394 ----- 1.208 RESID 98 (V): 2.958 0.017 -0.747 -0.137 -0.352 0.697 RESID 99 (V): 2.258 -0.362 -0.363 0.896 0.526 0.492 RESID 100 (P): ----- -0.420 ----- 0.027 -0.718 ----- RESID 101 (K): -0.645 0.142 -0.063 -0.337 -1.270 -0.338 RESID 102 (G): 1.181 ----- 0.300 -0.215 ----- 0.537 RESID 103 (W): -0.902 -0.259 -0.003 1.075 -1.261 0.087 RESID 104 (E): 5.636 -0.039 -0.127 1.637 -1.193 1.237 RESID 105 (G): ----- ----- ----- 0.115 ----- ----- RESID 106 (T): -3.829 -0.192 0.540 2.045 1.275 0.221 RESID 107 (G): -0.404 ----- -1.139 -0.409 ----- 0.210 RESID 108 (K): -0.412 0.239 0.476 -1.040 1.534 0.219 RESID 109 (T): -3.363 -0.116 0.475 -0.301 0.659 0.767 RESID 110 (W): -0.829 -0.346 -0.926 0.652 0.638 0.169 RESID 111 (D): -5.902 -0.061 ----- -0.992 0.090 0.202 RESID 112 (D): -1.392 -0.287 0.478 0.938 1.213 0.016 RESID 113 (V): 3.869 -0.106 1.875 -0.106 -1.375 0.091 RESID 114 (P): ----- -0.611 ----- 0.336 -0.669 ----- RESID 115 (G): 0.810 ----- ----- 0.766 ----- -0.650 RESID 116 (L): 5.328 -0.686 ----- 2.090 1.754 -0.151 RESID 117 (G): 5.463 ----- ----- 0.719 ----- -0.102 RESID 118 (G): 0.630 ----- ----- 0.372 ----- -1.170 RESID 119 (S): 2.679 ----- ----- 0.873 0.200 0.083 RESID 120 (T): 1.037 -0.173 ----- -0.355 -0.552 0.237 RESID 121 (V): 4.507 -0.034 ----- 1.725 0.316 -0.020 RESID 122 (A): 2.417 -0.028 ----- 0.477 -0.794 0.111 RESID 123 (L): -2.700 0.003 0.384 -0.656 0.182 -0.289 RESID 124 (R): -1.496 -0.467 -1.185 4.260 0.876 -0.329 RESID 125 (I): -1.186 0.192 0.260 0.014 1.096 -0.104 RESID 126 (G): 0.943 ----- 1.506 -0.823 ----- -0.352 RESID 127 (F): 2.363 -0.278 -2.355 1.546 -1.952 0.625 RESID 128 (S): 0.135 -0.061 ----- 4.357 0.123 0.484 RESID 129 (N): -1.720 -0.198 -1.752 0.866 -1.166 0.430 RESID 130 (K): -2.893 -0.189 0.754 0.955 0.797 -0.773 RESID 131 (G): -0.113 ----- 2.530 -0.083 ----- 0.643 RESID 132 (K): 5.310 0.717 -1.082 -3.840 -2.251 -1.238 RESID 133 (G): 0.588 ----- -0.209 0.285 ----- -0.626 RESID 134 (H): -2.348 -0.317 -0.500 0.393 1.000 -0.477 RESID 135 (D): 1.957 0.363 ----- -0.051 1.242 0.407 RESID 136 (A): 9.338 0.306 ----- 0.069 1.068 3.449 RESID 137 (I): -2.565 0.117 ----- -1.420 -0.551 2.520 RESID 138 (N): 0.704 -0.059 -0.453 1.950 3.189 -1.177 RESID 139 (L): 2.975 -0.851 ----- 1.886 2.013 0.474 RESID 140 (E): -2.900 0.054 ----- -0.432 -0.004 2.247 RESID 141 (L): 4.680 0.013 -1.476 1.517 0.324 1.761 RESID 142 (H): -3.117 -0.149 ----- -0.110 -1.229 -0.660 RESID 143 (E): -4.491 0.743 ----- -0.413 -0.311 0.707 RESID 144 (T): -0.715 -0.276 ----- 1.204 -1.728 -0.770 RESID 145 (A): 0.549 -1.039 0.260 0.907 1.911 -0.234 RESID 146 (H): -4.930 0.640 ----- 1.250 0.168 -0.908 RESID 147 (A): -0.164 0.578 ----- -0.415 -0.034 -0.302 RESID 148 (I): 0.357 -0.188 ----- 0.231 0.314 0.128 RESID 149 (D): -1.197 -0.080 -1.520 -0.511 1.290 0.608 RESID 150 (H): -5.696 0.193 -2.080 0.153 -0.285 0.093 RESID 151 (I): -2.761 -0.348 -0.572 -1.821 -0.112 0.457 RESID 152 (V): -1.148 0.026 -0.025 -1.092 -0.233 -0.336 RESID 153 (L): -3.185 0.188 0.348 -1.477 0.124 -0.229 RESID 154 (N): -0.306 -0.391 -0.167 0.050 0.972 -1.027 RESID 155 (D): 1.012 -0.639 0.553 -0.620 -1.327 0.334 RESID 156 (I): 2.903 0.361 0.936 0.090 -0.306 -1.474 RESID 157 (S): 8.522 -1.002 1.591 0.056 -2.288 0.771 RESID 158 (K): -2.447 0.195 0.671 -1.847 -0.469 -0.195 RESID 159 (S): 1.824 -0.078 -0.621 0.975 1.465 0.397 RESID 160 (A): -5.229 -0.042 ----- 0.351 -0.958 0.200 RESID 161 (Q): -1.763 -0.017 0.309 0.724 -0.415 0.429 RESID 162 (F): -0.853 -0.355 0.728 3.399 -0.124 -0.369 RESID 163 (K): 0.225 -0.242 -0.026 2.538 -0.287 1.118 RESID 164 (Q): -1.840 -0.093 0.077 -0.506 0.277 -0.827 RESID 165 (I): 0.538 -0.509 0.040 1.155 0.295 -0.591 RESID 166 (F): -0.422 -0.385 0.255 -1.287 0.023 0.262 RESID 167 (A): 0.413 -0.129 -0.067 -0.329 -0.075 -0.102 RESID 168 (K): -2.524 0.200 0.503 -1.114 1.081 -0.685 RESID 169 (E): 4.919 -0.320 -0.782 1.689 0.221 -0.024 RESID 170 (G): -2.894 ----- -1.133 -0.359 ----- 0.014 RESID 171 (R): -0.205 -0.094 1.857 -0.051 -1.000 -0.310 RESID 172 (S): -1.090 -0.086 -2.408 0.311 0.996 -0.265 RESID 173 (L): 1.829 0.316 -0.791 -2.090 1.014 0.982 RESID 174 (G): 0.336 ----- -2.206 -2.080 ----- -0.650 RESID 175 (N): -3.519 -0.410 ----- 1.279 0.006 0.760 RESID 176 (V): -4.652 -0.373 0.372 0.394 0.492 0.210 RESID 177 (N): 0.803 -0.020 -2.507 -0.383 -0.198 0.178 RESID 178 (Y): 0.546 0.281 ----- -0.007 1.222 -0.032 RESID 179 (L): 0.693 -0.318 ----- 0.873 -0.147 0.166 RESID 180 (G): -12.222 ----- ----- -0.540 ----- -1.513 RESID 181 (V): -3.305 0.060 -0.348 -0.792 1.601 -0.776 RESID 182 (Y): 3.334 0.225 0.084 -1.001 0.135 -0.334 RESID 183 (P): ----- -0.771 ----- 0.818 -1.817 ----- RESID 184 (E): -1.015 0.134 2.936 -0.260 -0.226 1.865 RESID 185 (E): 0.345 0.334 ----- -1.283 -1.125 0.025 RESID 186 (F): -0.901 0.056 1.179 3.050 0.499 0.514 RESID 187 (F): -1.653 -0.421 -1.687 0.804 0.600 0.878 RESID 188 (A): -0.283 -0.302 -1.121 -0.398 -2.687 -1.397 RESID 189 (E): -2.600 0.201 0.290 -1.239 1.022 -0.284 RESID 190 (S): -0.379 -0.527 -1.155 0.648 -1.192 0.009 RESID 191 (F): 1.471 -0.481 -0.014 0.193 0.645 -0.151 RESID 192 (A): -2.284 -0.102 -0.600 0.664 -0.195 -0.560 RESID 193 (Y): -2.073 -0.428 0.845 -0.881 0.970 0.031 RESID 194 (Y): -2.376 -0.880 1.084 0.471 -0.501 0.234 RESID 195 (Y): -2.612 -0.279 -0.351 1.112 1.298 -0.619 RESID 196 (L): 2.454 -0.238 -0.935 4.230 -3.949 -0.237 RESID 197 (N): -2.973 -0.304 -0.934 0.378 -0.003 -0.287 RESID 198 (Q): -2.042 0.755 0.417 -0.792 0.528 -0.135 RESID 199 (D): 1.395 -0.058 1.144 0.096 -0.259 0.201 RESID 200 (T): 0.683 -0.168 ----- -0.086 1.117 0.386 RESID 201 (N): 4.338 -0.567 -0.827 2.340 1.230 0.027 RESID 202 (S): -3.087 -0.016 0.729 0.136 -0.385 0.052 RESID 203 (K): 1.000 -0.063 0.403 0.467 -0.146 0.233 RESID 204 (L): -0.457 -0.086 -1.557 0.150 -0.348 -0.340 RESID 205 (K): -0.962 -0.879 -1.845 0.469 0.326 -0.518 RESID 206 (S): -5.322 -0.181 -0.086 -0.241 0.124 -0.579 RESID 207 (A): 0.083 0.041 1.295 0.410 0.231 0.056 RESID 208 (C): -1.535 -0.568 -2.178 -1.254 0.064 0.227 RESID 209 (P): ----- -0.171 ----- 0.025 -0.252 ----- RESID 210 (Q): 5.038 -0.038 1.519 1.266 0.913 2.499 RESID 211 (T): 7.460 -0.626 ----- 1.866 -0.648 1.010 RESID 212 (Y): -0.571 -0.523 -0.267 1.141 0.961 0.926 RESID 213 (S): -2.866 0.067 -0.688 0.514 -0.275 0.208 RESID 214 (F): 0.043 -0.032 1.425 0.157 0.394 -0.004 RESID 215 (L): 0.731 0.055 1.450 -0.074 -0.736 -0.084 RESID 216 (Q): 3.145 -0.184 1.511 0.666 1.342 -0.199 RESID 217 (N): -2.558 -0.230 -0.639 0.178 -0.002 0.626 RESID 218 (L): -0.100 -0.096 -0.428 -0.678 0.889 -0.335 RESID 219 (A): 1.685 -0.782 -0.930 1.828 0.111 -0.956 DATA CS_STAT_INFO N RMS: 3.052 ppm Count: 183 Average Difference: 0.186 +/- 3.055 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 205 Average Difference: 0.111 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 153 Average Difference: 0.060 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 191 Average Difference: -0.253 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 175 Average Difference: 0.064 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 184 Average Difference: -0.023 +/- 0.730 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 118.772 -2.386 RESID 29 (T): HA 4.221 4.221 4.019 0.202 RESID 29 (T): C 176.111 176.111 176.587 -0.476 RESID 29 (T): CA 64.034 64.034 66.655 -2.621 RESID 29 (T): CB 68.958 68.958 68.685 0.273 RESID 29 (T): H 8.428 8.428 8.127 0.301 RESID 30 (T): N 116.312 116.312 117.021 -0.709 RESID 30 (T): HA 4.111 4.111 4.083 0.028 RESID 30 (T): C 175.925 175.925 175.970 -0.045 RESID 30 (T): CA 64.324 64.324 67.261 -2.937 RESID 30 (T): CB 69.180 69.180 68.465 0.715 RESID 30 (T): H 8.171 8.171 7.576 0.595 RESID 31 (I): N 121.502 121.502 121.535 -0.033 RESID 31 (I): HA 3.796 3.796 4.119 -0.323 RESID 31 (I): C 177.823 177.823 178.414 -0.591 RESID 31 (I): CA 64.297 64.297 62.808 1.489 RESID 31 (I): CB 37.118 37.118 36.531 0.587 RESID 31 (I): H 7.928 7.928 7.263 0.665 RESID 32 (Q): N 119.789 119.789 119.626 0.163 RESID 32 (Q): HA 3.868 3.868 3.963 -0.095 RESID 32 (Q): C 178.493 178.493 178.394 0.099 RESID 32 (Q): CA 59.085 59.085 59.012 0.073 RESID 32 (Q): CB 28.306 28.306 28.421 -0.115 RESID 32 (Q): H 8.089 8.089 8.661 -0.572 RESID 33 (Q): N 119.307 119.307 117.883 1.424 RESID 33 (Q): HA 4.114 4.114 4.129 -0.015 RESID 33 (Q): C 178.697 178.697 178.308 0.389 RESID 33 (Q): CA 58.895 58.895 58.429 0.466 RESID 33 (Q): CB 28.105 28.105 28.477 -0.372 RESID 33 (Q): H 8.137 8.137 7.918 0.219 RESID 34 (N): N 119.981 119.981 120.236 -0.255 RESID 34 (N): HA 4.362 4.362 4.506 -0.144 RESID 34 (N): C 178.325 178.325 177.674 0.651 RESID 34 (N): CA 55.425 55.425 55.903 -0.478 RESID 34 (N): CB 36.977 36.977 38.144 -1.167 RESID 34 (N): H 8.415 8.415 8.414 0.001 RESID 35 (K): N 121.518 121.518 120.127 1.391 RESID 35 (K): HA 3.832 3.832 4.023 -0.191 RESID 35 (K): C 179.349 179.349 178.168 1.181 RESID 35 (K): CA 60.893 60.893 60.173 0.720 RESID 35 (K): CB 31.599 31.599 32.497 -0.898 RESID 35 (K): H 8.702 8.702 8.351 0.351 RESID 36 (D): N 122.322 122.322 117.827 4.495 RESID 36 (D): HA 4.446 4.446 4.499 -0.053 RESID 36 (D): C 180.130 180.130 177.942 2.188 RESID 36 (D): CA 57.748 57.748 57.366 0.382 RESID 36 (D): CB 39.817 39.817 40.768 -0.951 RESID 36 (D): H 8.175 8.175 7.710 0.465 RESID 37 (T): N 121.354 121.354 116.938 4.416 RESID 37 (T): HA 3.843 3.843 4.083 -0.240 RESID 37 (T): C 176.949 176.949 176.758 0.191 RESID 37 (T): CA 67.086 67.086 66.594 0.492 RESID 37 (T): CB 67.656 67.656 68.696 -1.040 RESID 37 (T): H 8.507 8.507 8.061 0.446 RESID 38 (L): N 119.940 119.940 121.408 -1.468 RESID 38 (L): HA 3.948 3.948 3.968 -0.020 RESID 38 (L): C 178.790 178.790 178.297 0.493 RESID 38 (L): CA 58.147 58.147 57.758 0.389 RESID 38 (L): CB 41.414 41.414 41.657 -0.243 RESID 38 (L): H 8.688 8.688 8.524 0.164 RESID 39 (S): N 116.718 116.718 113.608 3.110 RESID 39 (S): HA 4.404 4.404 4.195 0.209 RESID 39 (S): C 175.739 175.739 176.127 -0.388 RESID 39 (S): CA 61.659 61.659 61.210 0.449 RESID 39 (S): CB 62.751 62.751 63.037 -0.286 RESID 39 (S): H 8.220 8.220 8.001 0.219 RESID 40 (Q): N 118.085 118.085 118.324 -0.239 RESID 40 (Q): HA 4.420 4.420 4.213 0.207 RESID 40 (Q): C 175.776 175.776 177.327 -1.551 RESID 40 (Q): CA 55.942 55.942 57.957 -2.015 RESID 40 (Q): CB 29.351 29.351 29.166 0.185 RESID 40 (Q): H 7.492 7.492 7.822 -0.330 RESID 41 (I): N 115.794 115.794 110.721 5.073 RESID 41 (I): HA 4.332 4.332 4.401 -0.069 RESID 41 (I): C 174.455 174.455 174.517 -0.062 RESID 41 (I): CA 62.334 62.334 60.983 1.351 RESID 41 (I): CB 41.413 41.413 40.133 1.280 RESID 41 (I): H 7.520 7.520 7.626 -0.106 RESID 42 (V): N 120.293 120.293 121.685 -1.392 RESID 42 (V): HA 4.476 4.476 4.698 -0.222 RESID 42 (V): C 175.683 175.683 175.107 0.576 RESID 42 (V): CA 62.351 62.351 60.156 2.195 RESID 42 (V): CB 31.716 31.716 33.336 -1.620 RESID 42 (V): H 8.052 8.052 7.669 0.383 RESID 43 (V): N 129.863 129.863 127.018 2.845 RESID 43 (V): HA 4.146 4.146 4.171 -0.025 RESID 43 (V): C 174.995 174.995 174.128 0.867 RESID 43 (V): CA 61.044 61.044 60.920 0.124 RESID 43 (V): CB 33.869 33.869 34.697 -0.828 RESID 43 (V): H 8.865 8.865 8.516 0.349 RESID 44 (F): N 126.292 126.292 122.026 4.266 RESID 44 (F): HA 4.420 4.420 5.045 -0.625 RESID 44 (F): C 173.376 173.376 174.177 -0.801 RESID 44 (F): CA 56.797 56.797 54.408 2.389 RESID 44 (F): CB 37.723 37.723 39.198 -1.475 RESID 44 (F): H 8.624 8.624 8.238 0.386 RESID 45 (P): HA 4.592 4.592 4.465 0.127 RESID 45 (P): CA 62.577 62.577 62.382 0.195 RESID 45 (P): CB 31.511 31.511 32.259 -0.748 RESID 46 (T): N 110.574 110.574 110.462 0.112 RESID 46 (T): HA 4.366 4.366 4.287 0.079 RESID 46 (T): C 175.620 175.620 175.284 0.336 RESID 46 (T): CA 62.019 62.019 63.595 -1.576 RESID 46 (T): CB 69.784 69.784 69.127 0.657 RESID 46 (T): H 8.258 8.258 8.675 -0.417 RESID 47 (G): N 110.375 110.375 109.177 1.198 RESID 47 (G): C 173.358 173.358 174.428 -1.070 RESID 47 (G): CA 44.476 44.476 44.963 -0.487 RESID 47 (G): H 8.077 8.077 8.498 -0.421 RESID 48 (N): HA 4.680 4.680 4.870 -0.190 RESID 48 (N): CA 53.740 53.740 53.504 0.236 RESID 48 (N): CB 38.528 38.528 37.942 0.586 RESID 49 (Y): N 118.289 118.289 116.193 2.096 RESID 49 (Y): HA 4.698 4.698 4.805 -0.107 RESID 49 (Y): C 172.874 172.874 173.720 -0.846 RESID 49 (Y): CA 55.897 55.897 55.912 -0.015 RESID 49 (Y): CB 39.307 39.307 39.952 -0.645 RESID 49 (Y): H 7.747 7.747 7.567 0.180 RESID 50 (D): N 118.670 118.670 123.042 -4.372 RESID 50 (D): HA 4.497 4.497 4.721 -0.224 RESID 50 (D): C 175.479 175.479 176.781 -1.302 RESID 50 (D): CA 53.106 53.106 53.355 -0.249 RESID 50 (D): CB 39.654 39.654 39.915 -0.261 RESID 50 (D): H 8.869 8.869 8.772 0.097 RESID 51 (K): N 128.533 128.533 124.343 4.190 RESID 51 (K): HA 3.870 3.870 3.769 0.101 RESID 51 (K): C 178.623 178.623 178.588 0.035 RESID 51 (K): CA 59.363 59.363 58.881 0.482 RESID 51 (K): CB 32.232 32.232 31.814 0.418 RESID 51 (K): H 7.997 7.997 7.796 0.201 RESID 52 (N): N 117.129 117.129 117.684 -0.555 RESID 52 (N): HA 4.441 4.441 4.474 -0.033 RESID 52 (N): C 178.325 178.325 177.597 0.728 RESID 52 (N): CA 56.257 56.257 56.368 -0.111 RESID 52 (N): CB 37.753 37.753 38.536 -0.783 RESID 52 (N): H 8.194 8.194 8.194 0.000 RESID 53 (E): N 123.137 123.137 120.122 3.015 RESID 53 (E): HA 4.392 4.392 4.036 0.356 RESID 53 (E): C 178.437 178.437 178.663 -0.226 RESID 53 (E): CA 57.385 57.385 59.379 -1.994 RESID 53 (E): CB 28.631 28.631 29.472 -0.841 RESID 53 (E): H 8.005 8.005 7.786 0.219 RESID 54 (A): N 121.708 121.708 122.093 -0.385 RESID 54 (A): HA 4.164 4.164 4.177 -0.013 RESID 54 (A): C 179.080 179.080 179.543 -0.463 RESID 54 (A): CA 55.653 55.653 55.029 0.624 RESID 54 (A): CB 18.717 18.717 18.749 -0.032 RESID 54 (A): H 8.428 8.428 7.859 0.569 RESID 55 (N): N 114.227 114.227 117.715 -3.488 RESID 55 (N): HA 4.483 4.483 4.375 0.108 RESID 55 (N): C 177.637 177.637 177.252 0.385 RESID 55 (N): CA 55.932 55.932 56.776 -0.845 RESID 55 (N): CB 37.830 37.830 38.419 -0.589 RESID 55 (N): H 8.259 8.259 8.403 -0.144 RESID 56 (A): N 124.291 124.291 122.303 1.988 RESID 56 (A): HA 4.142 4.142 4.123 0.019 RESID 56 (A): C 180.223 180.223 179.902 0.321 RESID 56 (A): CA 55.383 55.383 55.030 0.353 RESID 56 (A): CB 17.921 17.921 18.323 -0.402 RESID 56 (A): H 7.923 7.923 8.126 -0.203 RESID 57 (M): N 117.868 117.868 118.612 -0.744 RESID 57 (M): HA 4.149 4.149 4.115 0.034 RESID 57 (M): C 178.623 178.623 178.647 -0.024 RESID 57 (M): CA 59.273 59.273 59.686 -0.413 RESID 57 (M): CB 34.742 34.742 32.818 1.924 RESID 57 (M): H 7.947 7.947 8.050 -0.103 RESID 58 (V): N 118.931 118.931 118.892 0.039 RESID 58 (V): HA 3.387 3.387 3.658 -0.271 RESID 58 (V): C 177.265 177.265 177.895 -0.630 RESID 58 (V): CA 67.555 67.555 66.990 0.564 RESID 58 (V): CB 31.151 31.151 31.430 -0.279 RESID 58 (V): H 7.757 7.757 8.319 -0.562 RESID 59 (N): N 117.092 117.092 117.522 -0.430 RESID 59 (N): HA 4.215 4.215 4.490 -0.275 RESID 59 (N): C 178.139 178.139 177.199 0.940 RESID 59 (N): CA 56.197 56.197 56.284 -0.087 RESID 59 (N): CB 37.813 37.813 38.849 -1.036 RESID 59 (N): H 8.290 8.290 8.522 -0.232 RESID 60 (R): N 119.679 119.679 119.635 0.044 RESID 60 (R): HA 4.103 4.103 4.075 0.028 RESID 60 (R): C 179.734 179.734 178.992 0.742 RESID 60 (R): CA 60.789 60.789 59.373 1.416 RESID 60 (R): CB 30.898 30.898 30.482 0.416 RESID 60 (R): H 7.739 7.739 8.109 -0.370 RESID 61 (L): N 119.644 119.644 118.483 1.161 RESID 61 (L): HA 3.842 3.842 4.243 -0.401 RESID 61 (L): C 177.786 177.786 178.753 -0.967 RESID 61 (L): CA 57.799 57.799 56.856 0.943 RESID 61 (L): CB 42.585 42.585 41.613 0.972 RESID 61 (L): H 8.027 8.027 8.220 -0.193 RESID 62 (A): N 117.508 117.508 121.290 -3.782 RESID 62 (A): HA 3.775 3.775 4.143 -0.368 RESID 62 (A): C 175.981 175.981 178.286 -2.305 RESID 62 (A): CA 53.466 53.466 54.667 -1.201 RESID 62 (A): CB 17.557 17.557 18.753 -1.196 RESID 62 (A): H 7.817 7.817 8.342 -0.525 RESID 63 (N): N 114.803 114.803 113.950 0.853 RESID 63 (N): HA 4.596 4.596 4.733 -0.137 RESID 63 (N): C 177.060 177.060 175.618 1.442 RESID 63 (N): CA 53.748 53.748 53.482 0.266 RESID 63 (N): CB 39.344 39.344 38.095 1.249 RESID 63 (N): H 7.384 7.384 7.817 -0.433 RESID 64 (I): N 119.980 119.980 119.833 0.147 RESID 64 (I): HA 2.389 2.389 4.267 -1.878 RESID 64 (I): C 173.581 173.581 176.361 -2.780 RESID 64 (I): CA 63.025 63.025 62.637 0.388 RESID 64 (I): CB 37.345 37.345 38.356 -1.011 RESID 64 (I): H 7.580 7.580 7.446 0.134 RESID 65 (D): HA 4.267 4.267 4.789 -0.522 RESID 65 (D): CA 56.260 56.260 53.767 2.493 RESID 65 (D): CB 43.035 43.035 44.061 -1.026 RESID 65 (D): H 5.020 5.020 8.092 -3.072 RESID 66 (G): N 113.164 113.164 110.593 2.571 RESID 66 (G): C 175.423 175.423 175.552 -0.129 RESID 66 (G): CA 48.067 48.067 46.922 1.145 RESID 66 (G): H 9.138 9.138 8.722 0.416 RESID 67 (K): N 120.670 120.670 121.848 -1.178 RESID 67 (K): HA 3.974 3.974 3.918 0.056 RESID 67 (K): C 180.391 180.391 178.784 1.607 RESID 67 (K): CA 59.498 59.498 58.865 0.633 RESID 67 (K): CB 31.691 31.691 31.878 -0.187 RESID 67 (K): H 9.108 9.108 8.204 0.904 RESID 68 (Y): N 116.278 116.278 118.915 -2.637 RESID 68 (Y): HA 4.422 4.422 4.357 0.065 RESID 68 (Y): C 178.288 178.288 178.027 0.261 RESID 68 (Y): CA 58.553 58.553 60.089 -1.536 RESID 68 (Y): CB 38.083 38.083 37.972 0.111 RESID 68 (Y): H 7.214 7.214 7.172 0.042 RESID 69 (L): N 116.701 116.701 120.620 -3.919 RESID 69 (L): HA 3.806 3.806 3.936 -0.130 RESID 69 (L): C 178.344 178.344 178.988 -0.644 RESID 69 (L): CA 58.003 58.003 58.237 -0.234 RESID 69 (L): CB 41.414 41.414 41.229 0.185 RESID 69 (L): H 7.111 7.111 7.820 -0.709 RESID 70 (N): N 116.788 116.788 116.890 -0.102 RESID 70 (N): HA 4.221 4.221 4.332 -0.111 RESID 70 (N): C 177.432 177.432 177.270 0.162 RESID 70 (N): CA 56.482 56.482 56.798 -0.316 RESID 70 (N): CB 37.925 37.925 38.505 -0.580 RESID 70 (N): H 8.900 8.900 8.642 0.258 RESID 71 (A): N 121.526 121.526 123.797 -2.271 RESID 71 (A): HA 4.234 4.234 4.109 0.125 RESID 71 (A): C 180.837 180.837 179.485 1.352 RESID 71 (A): CA 54.952 54.952 54.913 0.040 RESID 71 (A): CB 19.362 19.362 18.641 0.721 RESID 71 (A): H 7.214 7.214 7.357 -0.143 RESID 72 (L): N 120.223 120.223 118.851 1.372 RESID 72 (L): HA 3.786 3.786 3.845 -0.059 RESID 72 (L): C 178.474 178.474 178.858 -0.384 RESID 72 (L): CA 58.426 58.426 57.715 0.711 RESID 72 (L): CB 40.610 40.610 41.410 -0.799 RESID 72 (L): H 8.165 8.165 8.275 -0.110 RESID 73 (K): N 119.642 119.642 120.282 -0.640 RESID 73 (K): HA 4.067 4.067 3.903 0.164 RESID 73 (K): C 180.651 180.651 179.639 1.012 RESID 73 (K): CA 59.408 59.408 59.581 -0.173 RESID 73 (K): CB 32.025 32.025 32.248 -0.223 RESID 73 (K): H 7.828 7.828 7.972 -0.144 RESID 74 (Q): N 120.131 120.131 117.126 3.005 RESID 74 (Q): HA 3.999 3.999 4.183 -0.184 RESID 74 (Q): C 176.688 176.688 177.706 -1.018 RESID 74 (Q): CA 58.477 58.477 58.234 0.243 RESID 74 (Q): CB 28.201 28.201 28.938 -0.737 RESID 74 (Q): H 8.422 8.422 8.095 0.327 RESID 75 (N): N 114.522 114.522 115.704 -1.182 RESID 75 (N): HA 4.568 4.568 4.760 -0.192 RESID 75 (N): C 173.190 173.190 174.382 -1.192 RESID 75 (N): CA 54.040 54.040 53.639 0.401 RESID 75 (N): CB 39.974 39.974 38.892 1.082 RESID 75 (N): H 7.323 7.323 7.685 -0.362 RESID 76 (N): N 115.310 115.310 115.191 0.119 RESID 76 (N): HA 4.378 4.378 4.281 0.097 RESID 76 (N): C 173.469 173.469 173.536 -0.067 RESID 76 (N): CA 54.302 54.302 54.265 0.037 RESID 76 (N): CB 36.823 36.823 36.640 0.183 RESID 76 (N): H 8.114 8.114 7.891 0.223 RESID 77 (L): N 120.098 120.098 120.140 -0.042 RESID 77 (L): HA 4.237 4.237 4.417 -0.180 RESID 77 (L): C 175.721 175.721 175.482 0.239 RESID 77 (L): CA 55.099 55.099 54.973 0.126 RESID 77 (L): CB 42.045 42.045 43.685 -1.640 RESID 77 (L): H 7.592 7.592 7.330 0.262 RESID 78 (K): N 122.536 122.536 121.183 1.353 RESID 78 (K): HA 5.144 5.144 5.089 0.055 RESID 78 (K): CA 52.881 52.881 54.578 -1.698 RESID 78 (K): CB 33.427 33.427 35.326 -1.899 RESID 78 (K): H 8.044 8.044 8.414 -0.370 RESID 79 (I): N 122.630 122.630 123.096 -0.466 RESID 79 (I): HA 4.228 4.228 4.489 -0.261 RESID 79 (I): C 174.139 174.139 175.106 -0.967 RESID 79 (I): CA 60.255 60.255 58.786 1.469 RESID 79 (I): CB 39.561 39.561 37.806 1.756 RESID 79 (I): H 8.163 8.163 8.851 -0.688 RESID 80 (K): N 127.357 127.357 126.982 0.375 RESID 80 (K): HA 4.471 4.471 4.510 -0.039 RESID 80 (K): C 174.530 174.530 174.669 -0.139 RESID 80 (K): CA 55.821 55.821 54.937 0.884 RESID 80 (K): CB 33.978 33.978 34.578 -0.600 RESID 80 (K): H 8.610 8.610 8.849 -0.239 RESID 81 (L): N 124.666 124.666 125.576 -0.910 RESID 81 (L): HA 5.037 5.037 5.052 -0.015 RESID 81 (L): C 175.944 175.944 175.600 0.344 RESID 81 (L): CA 53.106 53.106 54.172 -1.066 RESID 81 (L): CB 41.533 41.533 43.451 -1.918 RESID 81 (L): H 8.209 8.209 8.433 -0.224 RESID 82 (L): N 120.621 120.621 124.350 -3.729 RESID 82 (L): HA 4.715 4.715 4.681 0.034 RESID 82 (L): C 177.786 177.786 176.728 1.058 RESID 82 (L): CA 53.241 53.241 54.248 -1.008 RESID 82 (L): CB 43.935 43.935 45.479 -1.544 RESID 82 (L): H 9.014 9.014 9.130 -0.116 RESID 83 (S): N 115.904 115.904 116.900 -0.996 RESID 83 (S): HA 4.679 4.679 4.449 0.230 RESID 83 (S): C 174.827 174.827 174.666 0.161 RESID 83 (S): CA 57.899 57.899 58.855 -0.956 RESID 83 (S): CB 64.191 64.191 63.791 0.400 RESID 83 (S): H 9.197 9.197 8.752 0.445 RESID 84 (G): N 112.888 112.888 109.420 3.468 RESID 84 (G): C 171.888 171.888 172.851 -0.963 RESID 84 (G): CA 44.193 44.193 44.235 -0.042 RESID 84 (G): H 7.442 7.442 7.491 -0.049 RESID 85 (K): N 115.351 115.351 119.483 -4.132 RESID 85 (K): HA 3.856 3.856 4.241 -0.385 RESID 85 (K): C 179.758 179.758 178.451 1.307 RESID 85 (K): CA 56.482 56.482 55.862 0.620 RESID 85 (K): CB 33.762 33.762 32.623 1.139 RESID 85 (K): H 8.114 8.114 8.170 -0.056 RESID 86 (L): N 124.335 124.335 125.624 -1.289 RESID 86 (L): HA 3.626 3.626 4.124 -0.498 RESID 86 (L): C 177.488 177.488 177.814 -0.326 RESID 86 (L): CA 58.958 58.958 57.913 1.045 RESID 86 (L): CB 42.734 42.734 42.143 0.591 RESID 86 (L): H 9.287 9.287 8.790 0.497 RESID 87 (T): N 97.035 97.035 109.250 -12.215 RESID 87 (T): HA 3.598 3.598 4.264 -0.666 RESID 87 (T): C 173.748 173.748 176.148 -2.400 RESID 87 (T): CA 61.061 61.061 64.621 -3.560 RESID 87 (T): CB 67.683 67.683 68.020 -0.337 RESID 87 (T): H 6.446 6.446 7.936 -1.490 RESID 88 (D): N 117.919 117.919 121.038 -3.119 RESID 88 (D): HA 4.592 4.592 4.608 -0.016 RESID 88 (D): C 177.302 177.302 176.028 1.274 RESID 88 (D): CA 54.900 54.900 55.043 -0.143 RESID 88 (D): CB 40.967 40.967 41.373 -0.406 RESID 88 (D): H 7.095 7.095 7.669 -0.574 RESID 89 (E): N 119.162 119.162 120.193 -1.031 RESID 89 (E): HA 4.219 4.219 4.506 -0.287 RESID 89 (E): C 177.823 177.823 176.853 0.970 RESID 89 (E): CA 54.778 54.778 55.261 -0.483 RESID 89 (E): CB 30.067 30.067 30.486 -0.419 RESID 89 (E): H 7.323 7.323 7.739 -0.416 RESID 90 (K): N 124.490 124.490 127.265 -2.775 RESID 90 (K): HA 3.852 3.852 3.872 -0.020 RESID 90 (K): C 178.958 178.958 178.284 0.674 RESID 90 (K): CA 59.858 59.858 59.768 0.090 RESID 90 (K): CB 32.052 32.052 32.550 -0.498 RESID 90 (K): H 8.730 8.730 8.954 -0.224 RESID 91 (E): N 117.474 117.474 117.792 -0.318 RESID 91 (E): HA 3.956 3.956 4.007 -0.051 RESID 91 (E): C 176.018 176.018 176.060 -0.042 RESID 91 (E): CA 58.373 58.373 57.902 0.471 RESID 91 (E): CB 27.805 27.805 28.752 -0.947 RESID 91 (E): H 10.010 10.010 8.609 1.401 RESID 92 (Y): N 115.412 115.412 116.506 -1.094 RESID 92 (Y): HA 4.733 4.733 4.023 0.710 RESID 92 (Y): C 175.628 175.628 175.486 0.142 RESID 92 (Y): CA 55.909 55.909 55.624 0.285 RESID 92 (Y): CB 38.011 38.011 37.696 0.315 RESID 92 (Y): H 7.211 7.211 7.589 -0.378 RESID 93 (A): N 124.948 124.948 124.265 0.683 RESID 93 (A): HA 4.146 4.146 4.017 0.129 RESID 93 (A): C 180.130 180.130 177.804 2.326 RESID 93 (A): CA 55.087 55.087 54.539 0.548 RESID 93 (A): CB 17.737 17.737 18.698 -0.961 RESID 93 (A): H 7.385 7.385 7.381 0.004 RESID 94 (Y): N 115.280 115.280 111.679 3.601 RESID 94 (Y): HA 4.311 4.311 4.536 -0.225 RESID 94 (Y): C 175.628 175.628 175.612 0.016 RESID 94 (Y): CA 58.639 58.639 56.149 2.490 RESID 94 (Y): CB 36.182 36.182 37.568 -1.386 RESID 94 (Y): H 8.109 8.109 7.534 0.575 RESID 95 (L): N 122.115 122.115 120.981 1.134 RESID 95 (L): HA 3.733 3.733 4.569 -0.836 RESID 95 (L): C 176.446 176.446 176.301 0.145 RESID 95 (L): CA 54.141 54.141 53.558 0.583 RESID 95 (L): CB 40.424 40.424 41.873 -1.449 RESID 95 (L): H 7.120 7.120 7.639 -0.519 RESID 96 (K): N 119.941 119.941 120.459 -0.518 RESID 96 (K): HA 4.159 4.159 4.134 0.025 RESID 96 (K): C 178.995 178.995 178.216 0.779 RESID 96 (K): CA 58.352 58.352 59.883 -1.531 RESID 96 (K): CB 32.603 32.603 32.225 0.378 RESID 96 (K): H 7.409 7.409 8.078 -0.669 RESID 97 (G): N 115.022 115.022 105.170 9.852 RESID 97 (G): C 173.277 173.277 174.635 -1.358 RESID 97 (G): CA 46.001 46.001 44.332 1.669 RESID 97 (G): H 9.784 9.784 8.555 1.229 RESID 98 (V): N 122.882 122.882 118.034 4.848 RESID 98 (V): HA 4.021 4.021 4.090 -0.069 RESID 98 (V): C 174.697 174.697 175.402 -0.705 RESID 98 (V): CA 62.472 62.472 62.923 -0.451 RESID 98 (V): CB 31.691 31.691 32.349 -0.658 RESID 98 (V): H 8.173 8.173 7.532 0.641 RESID 99 (V): N 130.243 130.243 123.671 6.572 RESID 99 (V): HA 4.237 4.237 4.530 -0.293 RESID 99 (V): C 174.640 174.640 175.249 -0.609 RESID 99 (V): CA 60.758 60.758 58.894 1.864 RESID 99 (V): CB 33.149 33.149 33.239 -0.090 RESID 99 (V): H 8.826 8.826 8.293 0.533 RESID 100 (P): HA 4.113 4.113 4.550 -0.437 RESID 100 (P): CA 62.026 62.026 62.092 -0.065 RESID 100 (P): CB 31.150 31.150 31.740 -0.590 RESID 101 (K): N 123.142 123.142 121.097 2.045 RESID 101 (K): HA 4.182 4.182 3.996 0.186 RESID 101 (K): C 177.693 177.693 178.127 -0.434 RESID 101 (K): CA 57.832 57.832 57.987 -0.155 RESID 101 (K): CB 31.511 31.511 32.523 -1.012 RESID 101 (K): H 8.346 8.346 8.606 -0.260 RESID 102 (G): N 115.377 115.377 112.228 3.149 RESID 102 (G): C 175.739 175.739 175.448 0.291 RESID 102 (G): CA 45.333 45.333 45.551 -0.218 RESID 102 (G): H 9.344 9.344 9.143 0.201 RESID 103 (W): N 120.309 120.309 120.585 -0.276 RESID 103 (W): HA 4.750 4.750 4.951 -0.201 RESID 103 (W): C 176.818 176.818 176.633 0.185 RESID 103 (W): CA 55.694 55.694 54.816 0.878 RESID 103 (W): CB 28.223 28.223 29.799 -1.577 RESID 103 (W): H 8.275 8.275 7.850 0.425 RESID 104 (E): N 125.509 125.509 119.715 5.794 RESID 104 (E): HA 4.050 4.050 4.148 -0.098 RESID 104 (E): C 178.008 178.008 178.261 -0.253 RESID 104 (E): CA 60.353 60.353 58.163 2.190 RESID 104 (E): CB 27.646 27.646 29.012 -1.366 RESID 104 (E): H 9.793 9.793 8.705 1.088 RESID 105 (G): CA 45.626 45.626 44.940 0.686 RESID 106 (T): N 107.900 107.900 110.254 -2.354 RESID 106 (T): HA 4.286 4.286 3.906 0.380 RESID 106 (T): C 176.297 176.297 176.088 0.209 RESID 106 (T): CA 62.841 62.841 62.542 0.298 RESID 106 (T): CB 71.647 71.647 67.024 4.623 RESID 106 (T): H 7.708 7.708 7.808 -0.100 RESID 107 (G): N 110.957 110.957 109.328 1.629 RESID 107 (G): C 173.451 173.451 174.213 -0.762 RESID 107 (G): CA 45.403 45.403 45.489 -0.086 RESID 107 (G): H 8.282 8.282 8.802 -0.520 RESID 108 (K): N 120.663 120.663 119.490 1.173 RESID 108 (K): HA 4.495 4.495 4.516 -0.021 RESID 108 (K): C 175.925 175.925 174.656 1.269 RESID 108 (K): CA 55.529 55.529 54.801 0.728 RESID 108 (K): CB 34.895 34.895 34.572 0.323 RESID 108 (K): H 7.783 7.783 7.724 0.059 RESID 109 (T): N 109.589 109.589 111.608 -2.019 RESID 109 (T): HA 4.858 4.858 4.982 -0.124 RESID 109 (T): C 176.465 176.465 175.922 0.543 RESID 109 (T): CA 59.751 59.751 60.185 -0.434 RESID 109 (T): CB 72.983 72.983 71.748 1.235 RESID 109 (T): H 8.642 8.642 8.196 0.446 RESID 110 (W): N 120.044 120.044 122.502 -2.458 RESID 110 (W): HA 4.049 4.049 4.212 -0.163 RESID 110 (W): C 177.135 177.135 178.523 -1.388 RESID 110 (W): CA 61.407 61.407 61.504 -0.097 RESID 110 (W): CB 29.801 29.801 29.131 0.670 RESID 110 (W): H 9.185 9.185 8.873 0.312 RESID 111 (D): N 113.992 113.992 119.833 -5.841 RESID 111 (D): HA 4.307 4.307 4.329 -0.022 RESID 111 (D): CA 56.257 56.257 57.245 -0.987 RESID 111 (D): CB 40.952 40.952 40.676 0.276 RESID 111 (D): H 8.191 8.191 8.573 -0.382 RESID 112 (D): N 115.237 115.237 116.244 -1.007 RESID 112 (D): HA 4.614 4.614 4.909 -0.295 RESID 112 (D): C 176.390 176.390 176.136 0.254 RESID 112 (D): CA 54.288 54.288 52.617 1.671 RESID 112 (D): CB 42.945 42.945 41.648 1.297 RESID 112 (D): H 7.963 7.963 7.949 0.014 RESID 113 (V): N 125.463 125.463 122.150 3.313 RESID 113 (V): HA 4.166 4.166 4.305 -0.139 RESID 113 (V): C 176.328 176.328 175.807 0.521 RESID 113 (V): CA 60.893 60.893 61.334 -0.441 RESID 113 (V): CB 32.475 32.475 33.400 -0.925 RESID 113 (V): H 7.611 7.611 7.594 0.017 RESID 114 (P): HA 4.121 4.121 4.407 -0.286 RESID 114 (P): CA 63.780 63.780 63.866 -0.086 RESID 114 (P): CB 31.635 31.635 32.053 -0.418 RESID 115 (G): N 104.190 104.190 106.296 -2.106 RESID 115 (G): CA 45.567 45.567 44.888 0.679 RESID 115 (G): H 6.802 6.802 7.464 -0.662 RESID 116 (L): N 121.637 121.637 116.157 5.480 RESID 116 (L): HA 4.485 4.485 4.921 -0.436 RESID 116 (L): CA 55.200 55.200 53.615 1.585 RESID 116 (L): CB 46.027 46.027 45.049 0.978 RESID 116 (L): H 8.846 8.846 8.729 0.117 RESID 117 (G): N 111.343 111.343 105.126 6.217 RESID 117 (G): CA 44.916 44.916 44.108 0.808 RESID 117 (G): H 8.186 8.186 8.382 -0.196 RESID 118 (G): N 109.698 109.698 107.935 1.763 RESID 118 (G): CA 46.111 46.111 45.164 0.947 RESID 118 (G): H 6.950 6.950 7.527 -0.577 RESID 119 (S): N 119.174 119.174 114.361 4.813 RESID 119 (S): CA 60.625 60.625 59.581 1.044 RESID 119 (S): CB 63.514 63.514 63.505 0.009 RESID 119 (S): H 8.707 8.707 8.322 0.385 RESID 120 (T): N 110.487 110.487 115.857 -5.370 RESID 120 (T): HA 4.403 4.403 4.726 -0.323 RESID 120 (T): CA 60.078 60.078 61.445 -1.367 RESID 120 (T): CB 71.154 71.154 72.089 -0.935 RESID 120 (T): H 7.486 7.486 7.256 0.230 RESID 121 (V): N 119.656 119.656 119.725 -0.069 RESID 121 (V): HA 4.902 4.902 4.546 0.356 RESID 121 (V): CA 61.228 61.228 58.795 2.433 RESID 121 (V): CB 34.650 34.650 33.243 1.407 RESID 121 (V): H 8.019 8.019 8.252 -0.233 RESID 122 (A): N 130.711 130.711 127.944 2.767 RESID 122 (A): HA 5.415 5.415 5.314 0.101 RESID 122 (A): CA 50.630 50.630 49.973 0.657 RESID 122 (A): CB 21.779 21.779 22.730 -0.951 RESID 122 (A): H 8.566 8.566 7.954 0.612 RESID 123 (L): N 119.768 119.768 120.778 -1.010 RESID 123 (L): HA 4.789 4.789 4.807 -0.018 RESID 123 (L): C 175.144 175.144 174.921 0.223 RESID 123 (L): CA 53.241 53.241 53.798 -0.557 RESID 123 (L): CB 47.086 47.086 46.674 0.412 RESID 123 (L): H 8.614 8.614 8.800 -0.186 RESID 124 (R): N 122.522 122.522 123.819 -1.297 RESID 124 (R): HA 4.390 4.390 4.660 -0.270 RESID 124 (R): C 175.348 175.348 176.625 -1.277 RESID 124 (R): CA 57.587 57.587 53.878 3.709 RESID 124 (R): CB 31.515 31.515 30.581 0.934 RESID 124 (R): H 8.621 8.621 8.688 -0.067 RESID 125 (I): N 125.895 125.895 127.641 -1.746 RESID 125 (I): HA 4.010 4.010 3.857 0.153 RESID 125 (I): C 177.786 177.786 177.113 0.673 RESID 125 (I): CA 63.639 63.639 63.028 0.611 RESID 125 (I): CB 38.747 38.747 37.113 1.634 RESID 125 (I): H 8.600 8.600 8.612 -0.012 RESID 126 (G): N 117.324 117.324 115.122 2.202 RESID 126 (G): C 176.688 176.688 175.399 1.289 RESID 126 (G): CA 45.499 45.499 45.672 -0.173 RESID 126 (G): H 8.772 8.772 8.429 0.343 RESID 127 (F): N 121.787 121.787 120.259 1.528 RESID 127 (F): HA 4.537 4.537 4.582 -0.045 RESID 127 (F): C 174.065 174.065 176.050 -1.985 RESID 127 (F): CA 57.652 57.652 56.701 0.951 RESID 127 (F): CB 37.185 37.185 38.193 -1.008 RESID 127 (F): H 7.972 7.972 7.893 0.079 RESID 128 (S): N 114.842 114.842 114.987 -0.145 RESID 128 (S): HA 4.238 4.238 4.295 -0.057 RESID 128 (S): CA 64.779 64.779 60.433 4.346 RESID 128 (S): CB 63.417 63.417 63.380 0.037 RESID 128 (S): H 8.256 8.256 8.457 -0.201 RESID 129 (N): N 116.238 116.238 119.687 -3.449 RESID 129 (N): HA 4.587 4.587 4.692 -0.105 RESID 129 (N): C 173.358 173.358 174.896 -1.538 RESID 129 (N): CA 53.376 53.376 53.505 -0.130 RESID 129 (N): CB 38.534 38.534 39.438 -0.904 RESID 129 (N): H 8.390 8.390 8.076 0.314 RESID 130 (K): N 119.498 119.498 122.254 -2.756 RESID 130 (K): HA 3.653 3.653 3.849 -0.196 RESID 130 (K): C 177.507 177.507 177.875 -0.368 RESID 130 (K): CA 58.823 58.823 58.139 0.684 RESID 130 (K): CB 33.582 33.582 32.573 1.009 RESID 130 (K): H 7.850 7.850 8.708 -0.858 RESID 131 (G): N 114.608 114.608 113.892 0.716 RESID 131 (G): C 175.721 175.721 174.740 0.981 RESID 131 (G): CA 44.498 44.498 45.093 -0.595 RESID 131 (G): H 7.986 7.986 8.381 -0.395 RESID 132 (K): N 123.722 123.722 123.858 -0.136 RESID 132 (K): HA 4.585 4.585 4.160 0.425 RESID 132 (K): C 174.995 174.995 176.977 -1.982 RESID 132 (K): CA 53.241 53.241 54.116 -0.875 RESID 132 (K): CB 28.473 28.473 30.605 -2.132 RESID 132 (K): H 7.401 7.401 7.134 0.267 RESID 133 (G): N 103.872 103.872 108.535 -4.663 RESID 133 (G): C 172.781 172.781 173.012 -0.231 RESID 133 (G): CA 45.445 45.445 46.023 -0.578 RESID 133 (G): H 7.515 7.515 8.406 -0.891 RESID 134 (H): N 113.790 113.790 113.266 0.524 RESID 134 (H): HA 4.585 4.585 4.759 -0.174 RESID 134 (H): C 173.023 173.023 173.296 -0.273 RESID 134 (H): CA 54.636 54.636 54.162 0.474 RESID 134 (H): CB 33.695 33.695 32.420 1.275 RESID 134 (H): H 7.259 7.259 7.431 -0.172 RESID 135 (D): N 120.750 120.750 119.915 0.835 RESID 135 (D): HA 4.930 4.930 4.594 0.336 RESID 135 (D): CA 53.658 53.658 53.521 0.137 RESID 135 (D): CB 42.585 42.585 40.839 1.746 RESID 135 (D): H 8.878 8.878 8.408 0.470 RESID 136 (A): N 132.148 132.148 121.766 10.382 RESID 136 (A): HA 4.930 4.930 4.693 0.237 RESID 136 (A): CA 51.840 51.840 51.625 0.215 RESID 136 (A): CB 21.141 21.141 20.176 0.965 RESID 136 (A): H 11.404 11.404 7.836 3.568 RESID 137 (I): N 119.097 119.097 115.947 3.150 RESID 137 (I): HA 3.954 3.954 3.965 -0.011 RESID 137 (I): CA 61.378 61.378 62.624 -1.246 RESID 137 (I): CB 37.922 37.922 38.188 -0.265 RESID 137 (I): H 10.832 10.832 8.466 2.366 RESID 138 (N): N 115.194 115.194 115.686 -0.492 RESID 138 (N): HA 4.804 4.804 5.077 -0.273 RESID 138 (N): C 173.990 173.990 174.401 -0.411 RESID 138 (N): CA 54.788 54.788 53.185 1.603 RESID 138 (N): CB 43.631 43.631 40.523 3.108 RESID 138 (N): H 6.590 6.590 7.659 -1.069 RESID 139 (L): N 129.081 129.081 127.126 1.955 RESID 139 (L): HA 3.429 3.429 4.307 -0.878 RESID 139 (L): CA 59.002 59.002 57.645 1.357 RESID 139 (L): CB 44.490 44.490 42.496 1.994 RESID 139 (L): H 9.463 9.463 8.531 0.932 RESID 140 (E): N 117.664 117.664 120.080 -2.416 RESID 140 (E): HA 4.048 4.048 4.028 0.020 RESID 140 (E): CA 58.727 58.727 59.493 -0.766 RESID 140 (E): CB 28.818 28.818 28.465 0.353 RESID 140 (E): H 10.083 10.083 8.589 1.494 RESID 141 (L): N 124.566 124.566 120.560 4.006 RESID 141 (L): HA 4.029 4.029 4.090 -0.061 RESID 141 (L): C 177.358 177.358 178.595 -1.237 RESID 141 (L): CA 59.178 59.178 57.528 1.650 RESID 141 (L): CB 42.310 42.310 41.657 0.652 RESID 141 (L): H 9.539 9.539 8.053 1.486 RESID 142 (H): N 116.369 116.369 119.758 -3.389 RESID 142 (H): HA 4.020 4.020 4.238 -0.218 RESID 142 (H): CA 59.686 59.686 60.016 -0.330 RESID 142 (H): CB 28.870 28.870 30.083 -1.213 RESID 142 (H): H 7.484 7.484 8.322 -0.838 RESID 143 (E): N 113.398 113.398 117.409 -4.011 RESID 143 (E): HA 4.455 4.455 4.247 0.208 RESID 143 (E): CA 58.471 58.471 58.641 -0.169 RESID 143 (E): CB 28.903 28.903 28.858 0.045 RESID 143 (E): H 9.064 9.064 8.621 0.443 RESID 144 (T): N 115.773 115.773 117.234 -1.461 RESID 144 (T): HA 3.717 3.717 3.976 -0.259 RESID 144 (T): CA 68.006 68.006 66.563 1.443 RESID 144 (T): CB 66.676 66.676 68.522 -1.846 RESID 144 (T): H 7.902 7.902 8.254 -0.352 RESID 145 (A): N 124.280 124.280 123.645 0.635 RESID 145 (A): HA 2.887 2.887 3.466 -0.579 RESID 145 (A): C 179.572 179.572 179.289 0.283 RESID 145 (A): CA 55.402 55.402 54.677 0.725 RESID 145 (A): CB 19.833 19.833 17.622 2.211 RESID 145 (A): H 7.686 7.686 8.396 -0.710 RESID 146 (H): N 113.103 113.103 117.976 -4.873 RESID 146 (H): HA 4.597 4.597 4.124 0.473 RESID 146 (H): CA 58.239 58.239 60.403 -2.164 RESID 146 (H): CB 28.597 28.597 29.732 -1.135 RESID 146 (H): H 7.046 7.046 8.139 -1.093 RESID 147 (A): N 122.065 122.065 121.571 0.494 RESID 147 (A): HA 4.623 4.623 4.041 0.582 RESID 147 (A): CA 54.435 54.435 54.995 -0.560 RESID 147 (A): CB 18.252 18.252 18.256 -0.004 RESID 147 (A): H 7.078 7.078 7.764 -0.686 RESID 148 (I): N 119.522 119.522 119.614 -0.092 RESID 148 (I): HA 3.223 3.223 3.443 -0.220 RESID 148 (I): CA 65.890 65.890 65.722 0.168 RESID 148 (I): CB 37.750 37.750 37.477 0.273 RESID 148 (I): H 8.048 8.048 7.905 0.143 RESID 149 (D): N 118.490 118.490 119.691 -1.201 RESID 149 (D): HA 3.791 3.791 3.761 0.030 RESID 149 (D): C 176.744 176.744 178.493 -1.749 RESID 149 (D): CA 56.707 56.707 57.265 -0.558 RESID 149 (D): CB 41.799 41.799 40.355 1.444 RESID 149 (D): H 8.608 8.608 7.983 0.625 RESID 150 (H): N 112.270 112.270 116.864 -4.594 RESID 150 (H): HA 4.511 4.511 4.408 0.103 RESID 150 (H): C 175.981 175.981 177.621 -1.640 RESID 150 (H): CA 58.672 58.672 59.705 -1.033 RESID 150 (H): CB 30.069 30.069 30.719 -0.650 RESID 150 (H): H 7.653 7.653 8.316 -0.663 RESID 151 (I): N 115.565 115.565 117.329 -1.764 RESID 151 (I): HA 3.574 3.574 4.346 -0.772 RESID 151 (I): C 176.762 176.762 176.840 -0.078 RESID 151 (I): CA 62.559 62.559 62.559 0.000 RESID 151 (I): CB 37.993 37.993 39.927 -1.934 RESID 151 (I): H 8.705 8.705 8.017 0.688 RESID 152 (V): N 117.023 117.023 120.143 -3.120 RESID 152 (V): HA 3.839 3.839 3.903 -0.064 RESID 152 (V): C 177.153 177.153 176.991 0.162 RESID 152 (V): CA 64.449 64.449 65.545 -1.096 RESID 152 (V): CB 31.923 31.923 32.349 -0.426 RESID 152 (V): H 7.289 7.289 7.694 -0.405 RESID 153 (L): N 115.156 115.156 118.613 -3.457 RESID 153 (L): HA 4.458 4.458 4.293 0.165 RESID 153 (L): C 176.502 176.502 176.520 -0.018 RESID 153 (L): CA 53.239 53.239 54.895 -1.656 RESID 153 (L): CB 41.684 41.684 41.511 0.173 RESID 153 (L): H 7.547 7.547 8.155 -0.608 RESID 154 (N): N 114.633 114.633 115.124 -0.491 RESID 154 (N): HA 4.133 4.133 4.498 -0.365 RESID 154 (N): C 174.046 174.046 174.663 -0.617 RESID 154 (N): CA 54.198 54.198 53.880 0.318 RESID 154 (N): CB 38.025 38.025 36.787 1.238 RESID 154 (N): H 7.167 7.167 7.612 -0.445 RESID 155 (D): N 114.010 114.010 114.772 -0.762 RESID 155 (D): HA 3.836 3.836 4.248 -0.412 RESID 155 (D): C 177.153 177.153 176.885 0.268 RESID 155 (D): CA 54.958 54.958 54.781 0.177 RESID 155 (D): CB 38.364 38.364 39.985 -1.621 RESID 155 (D): H 9.049 9.049 8.479 0.570 RESID 156 (I): N 123.991 123.991 121.055 2.936 RESID 156 (I): HA 4.054 4.054 3.708 0.346 RESID 156 (I): C 178.009 178.009 176.876 1.133 RESID 156 (I): CA 63.549 63.549 62.984 0.565 RESID 156 (I): CB 37.559 37.559 37.884 -0.325 RESID 156 (I): H 6.459 6.459 7.688 -1.229 RESID 157 (S): N 122.663 122.663 116.173 6.490 RESID 157 (S): HA 3.319 3.319 3.782 -0.463 RESID 157 (S): C 177.153 177.153 175.730 1.423 RESID 157 (S): CA 60.308 60.308 61.581 -1.273 RESID 157 (S): CB 60.800 60.800 62.823 -2.023 RESID 157 (S): H 9.063 9.063 8.085 0.978 RESID 158 (K): N 116.410 116.410 119.265 -2.855 RESID 158 (K): HA 4.377 4.377 4.364 0.013 RESID 158 (K): C 177.153 177.153 177.334 -0.181 RESID 158 (K): CA 55.177 55.177 56.457 -1.280 RESID 158 (K): CB 32.322 32.322 32.298 0.024 RESID 158 (K): H 7.272 7.272 7.357 -0.085 RESID 159 (S): N 116.638 116.638 118.345 -1.707 RESID 159 (S): HA 4.349 4.349 4.458 -0.109 RESID 159 (S): C 174.921 174.921 175.597 -0.676 RESID 159 (S): CA 58.340 58.340 58.345 -0.005 RESID 159 (S): CB 65.902 65.902 64.313 1.589 RESID 159 (S): H 7.961 7.961 7.811 0.150 RESID 160 (A): N 125.438 125.438 128.792 -3.354 RESID 160 (A): HA 4.051 4.051 4.086 -0.035 RESID 160 (A): CA 55.490 55.490 55.407 0.083 RESID 160 (A): CB 17.891 17.891 18.566 -0.675 RESID 160 (A): H 9.104 9.104 8.838 0.266 RESID 161 (Q): N 115.908 115.908 117.420 -1.512 RESID 161 (Q): HA 4.068 4.068 4.160 -0.092 RESID 161 (Q): C 178.493 178.493 178.358 0.135 RESID 161 (Q): CA 59.003 59.003 58.491 0.512 RESID 161 (Q): CB 27.982 27.982 28.119 -0.137 RESID 161 (Q): H 8.868 8.868 8.743 0.125 RESID 162 (F): N 119.341 119.341 121.887 -2.546 RESID 162 (F): HA 3.822 3.822 4.092 -0.270 RESID 162 (F): C 176.967 176.967 177.013 -0.046 RESID 162 (F): CA 61.534 61.534 59.964 1.571 RESID 162 (F): CB 39.104 39.104 39.141 -0.037 RESID 162 (F): H 7.836 7.836 7.857 -0.021 RESID 163 (K): N 119.558 119.558 120.833 -1.275 RESID 163 (K): HA 3.808 3.808 3.935 -0.127 RESID 163 (K): C 178.958 178.958 178.941 0.017 RESID 163 (K): CA 60.893 60.893 60.056 0.837 RESID 163 (K): CB 31.421 31.421 32.434 -1.013 RESID 163 (K): H 8.566 8.566 7.999 0.567 RESID 164 (Q): N 116.718 116.718 118.378 -1.660 RESID 164 (Q): HA 4.040 4.040 4.072 -0.032 RESID 164 (Q): C 178.344 178.344 178.785 -0.441 RESID 164 (Q): CA 58.396 58.396 58.394 0.002 RESID 164 (Q): CB 28.451 28.451 28.258 0.194 RESID 164 (Q): H 7.521 7.521 8.345 -0.824 RESID 165 (I): N 121.324 121.324 120.356 0.968 RESID 165 (I): HA 3.343 3.343 3.655 -0.312 RESID 165 (I): C 177.730 177.730 177.407 0.323 RESID 165 (I): CA 65.350 65.350 64.653 0.698 RESID 165 (I): CB 38.083 38.083 37.974 0.109 RESID 165 (I): H 6.880 6.880 7.335 -0.455 RESID 166 (F): N 121.586 121.586 121.455 0.131 RESID 166 (F): HA 3.449 3.449 3.441 0.008 RESID 166 (F): C 177.228 177.228 176.873 0.355 RESID 166 (F): CA 59.661 59.661 60.818 -1.157 RESID 166 (F): CB 38.731 38.731 38.432 0.299 RESID 166 (F): H 8.541 8.541 8.301 0.240 RESID 167 (A): N 121.948 121.948 119.987 1.961 RESID 167 (A): HA 3.555 3.555 3.724 -0.169 RESID 167 (A): C 178.623 178.623 178.981 -0.358 RESID 167 (A): CA 54.428 54.428 54.810 -0.382 RESID 167 (A): CB 17.959 17.959 17.916 0.043 RESID 167 (A): H 8.171 8.171 8.491 -0.320 RESID 168 (K): N 115.207 115.207 117.295 -2.088 RESID 168 (K): HA 4.202 4.202 4.126 0.076 RESID 168 (K): C 178.697 178.697 178.212 0.485 RESID 168 (K): CA 57.524 57.524 58.464 -0.940 RESID 168 (K): CB 34.032 34.032 33.230 0.802 RESID 168 (K): H 6.942 6.942 7.833 -0.891 RESID 169 (E): N 116.644 116.644 116.515 0.129 RESID 169 (E): HA 4.277 4.277 4.578 -0.301 RESID 169 (E): C 176.632 176.632 178.579 -1.947 RESID 169 (E): CA 57.501 57.501 56.322 1.179 RESID 169 (E): CB 31.061 31.061 31.049 0.012 RESID 169 (E): H 8.353 8.353 8.249 0.104 RESID 170 (G): N 105.844 105.844 109.730 -3.886 RESID 170 (G): C 172.799 172.799 174.794 -1.995 RESID 170 (G): CA 45.537 45.537 46.948 -1.411 RESID 170 (G): H 7.613 7.613 7.922 -0.309 RESID 171 (R): N 114.317 114.317 117.032 -2.715 RESID 171 (R): HA 4.273 4.273 4.517 -0.244 RESID 171 (R): C 179.293 179.293 177.397 1.896 RESID 171 (R): CA 55.987 55.987 55.889 0.098 RESID 171 (R): CB 29.044 29.044 29.111 -0.067 RESID 171 (R): H 7.376 7.376 8.138 -0.762 RESID 172 (S): N 116.379 116.379 117.652 -1.273 RESID 172 (S): HA 4.238 4.238 4.320 -0.082 RESID 172 (S): C 173.506 173.506 175.557 -2.051 RESID 172 (S): CA 60.784 60.784 60.964 -0.180 RESID 172 (S): CB 64.029 64.029 63.262 0.767 RESID 172 (S): H 8.010 8.010 8.106 -0.096 RESID 173 (L): N 121.770 121.770 115.306 6.464 RESID 173 (L): HA 4.437 4.437 4.542 -0.105 RESID 173 (L): C 177.135 177.135 177.068 0.067 RESID 173 (L): CA 53.196 53.196 54.431 -1.234 RESID 173 (L): CB 42.945 42.945 41.772 1.173 RESID 173 (L): H 9.088 9.088 7.822 1.266 RESID 174 (G): N 107.190 107.190 109.927 -2.737 RESID 174 (G): C 172.948 172.948 174.787 -1.839 RESID 174 (G): CA 44.128 44.128 45.139 -1.011 RESID 174 (G): H 7.469 7.469 7.707 -0.238 RESID 175 (N): N 118.367 118.367 117.311 1.056 RESID 175 (N): HA 4.470 4.470 4.548 -0.078 RESID 175 (N): CA 52.746 52.746 53.953 -1.207 RESID 175 (N): CB 37.257 37.257 37.783 -0.526 RESID 175 (N): H 8.703 8.703 8.796 -0.093 RESID 176 (V): N 112.568 112.568 113.892 -1.324 RESID 176 (V): HA 3.465 3.465 3.873 -0.408 RESID 176 (V): C 177.265 177.265 176.594 0.671 RESID 176 (V): CA 66.565 66.565 64.697 1.868 RESID 176 (V): CB 31.630 31.630 31.712 -0.082 RESID 176 (V): H 8.228 8.228 8.358 -0.130 RESID 177 (N): N 117.588 117.588 115.597 1.991 RESID 177 (N): HA 4.678 4.678 4.676 0.002 RESID 177 (N): C 173.190 173.190 175.677 -2.487 RESID 177 (N): CA 53.826 53.826 54.942 -1.116 RESID 177 (N): CB 37.790 37.790 38.869 -1.079 RESID 177 (N): H 8.642 8.642 8.313 0.329 RESID 178 (Y): N 119.568 119.568 119.124 0.444 RESID 178 (Y): HA 4.914 4.914 4.687 0.227 RESID 178 (Y): CA 59.609 59.609 59.968 -0.359 RESID 178 (Y): CB 41.395 41.395 41.153 0.242 RESID 178 (Y): H 8.018 8.018 8.015 0.002 RESID 179 (L): N 118.867 118.867 117.478 1.389 RESID 179 (L): HA 4.116 4.116 4.545 -0.429 RESID 179 (L): CA 57.857 57.857 56.676 1.181 RESID 179 (L): CB 41.804 41.804 41.975 -0.171 RESID 179 (L): H 8.437 8.437 8.451 -0.014 RESID 180 (G): N 93.079 93.079 105.498 -12.419 RESID 180 (G): CA 45.666 45.666 46.444 -0.777 RESID 180 (G): H 6.538 6.538 7.879 -1.341 RESID 181 (V): N 116.071 116.071 117.816 -1.745 RESID 181 (V): HA 4.071 4.071 4.023 0.048 RESID 181 (V): C 175.014 175.014 174.658 0.356 RESID 181 (V): CA 62.661 62.661 62.308 0.353 RESID 181 (V): CB 34.392 34.392 33.681 0.711 RESID 181 (V): H 6.878 6.878 7.289 -0.411 RESID 182 (Y): N 120.167 120.167 116.097 4.070 RESID 182 (Y): HA 5.113 5.113 4.892 0.221 RESID 182 (Y): C 173.916 173.916 173.183 0.733 RESID 182 (Y): CA 54.006 54.006 55.284 -1.278 RESID 182 (Y): CB 38.983 38.983 39.206 -0.223 RESID 182 (Y): H 7.172 7.172 7.334 -0.162 RESID 183 (P): HA 3.543 3.543 4.308 -0.765 RESID 183 (P): CA 65.350 65.350 64.121 1.228 RESID 183 (P): CB 30.310 30.310 32.417 -2.107 RESID 184 (E): N 117.726 117.726 118.378 -0.652 RESID 184 (E): HA 4.168 4.168 3.961 0.207 RESID 184 (E): C 180.893 180.893 178.116 2.777 RESID 184 (E): CA 59.139 59.139 59.443 -0.304 RESID 184 (E): CB 27.376 27.376 28.076 -0.700 RESID 184 (E): H 10.713 10.713 8.858 1.855 RESID 185 (E): N 120.258 120.258 119.785 0.473 RESID 185 (E): HA 4.636 4.636 4.038 0.598 RESID 185 (E): CA 57.698 57.698 59.090 -1.392 RESID 185 (E): CB 28.284 28.284 29.262 -0.978 RESID 185 (E): H 7.568 7.568 7.880 -0.312 RESID 186 (F): N 120.489 120.489 121.124 -0.635 RESID 186 (F): HA 4.425 4.425 4.404 0.021 RESID 186 (F): C 178.754 178.754 177.552 1.202 RESID 186 (F): CA 62.837 62.837 61.146 1.691 RESID 186 (F): CB 39.254 39.254 39.094 0.160 RESID 186 (F): H 8.083 8.083 7.731 0.352 RESID 187 (F): N 119.450 119.450 121.786 -2.336 RESID 187 (F): HA 3.517 3.517 4.165 -0.648 RESID 187 (F): C 175.051 175.051 176.910 -1.859 RESID 187 (F): CA 62.817 62.817 61.927 0.890 RESID 187 (F): CB 39.434 39.434 39.006 0.428 RESID 187 (F): H 9.290 9.290 8.366 0.924 RESID 188 (A): N 120.314 120.314 120.747 -0.433 RESID 188 (A): HA 3.347 3.347 3.654 -0.307 RESID 188 (A): C 178.270 178.270 179.435 -1.165 RESID 188 (A): CA 54.429 54.429 55.194 -0.765 RESID 188 (A): CB 15.422 15.422 17.423 -2.001 RESID 188 (A): H 7.053 7.053 8.331 -1.278 RESID 189 (E): N 117.628 117.628 119.031 -1.403 RESID 189 (E): HA 4.627 4.627 4.365 0.262 RESID 189 (E): C 179.311 179.311 178.909 0.402 RESID 189 (E): CA 58.192 58.192 59.265 -1.073 RESID 189 (E): CB 30.877 30.877 30.030 0.847 RESID 189 (E): H 8.455 8.455 8.625 -0.170 RESID 190 (S): N 116.773 116.773 116.376 0.397 RESID 190 (S): HA 3.719 3.719 4.463 -0.744 RESID 190 (S): C 175.377 175.377 176.709 -1.332 RESID 190 (S): CA 63.539 63.539 62.143 1.396 RESID 190 (S): CB 61.831 61.831 62.881 -1.050 RESID 190 (S): H 8.292 8.292 8.160 0.132 RESID 191 (F): N 123.881 123.881 123.722 0.159 RESID 191 (F): HA 3.490 3.490 4.082 -0.592 RESID 191 (F): C 176.871 176.871 176.373 0.498 RESID 191 (F): CA 61.614 61.614 61.450 0.164 RESID 191 (F): CB 39.331 39.331 38.574 0.757 RESID 191 (F): H 8.204 8.204 8.492 -0.288 RESID 192 (A): N 119.956 119.956 122.272 -2.316 RESID 192 (A): HA 4.044 4.044 4.141 -0.097 RESID 192 (A): C 178.902 178.902 179.607 -0.705 RESID 192 (A): CA 55.939 55.939 55.392 0.547 RESID 192 (A): CB 17.827 17.827 17.964 -0.137 RESID 192 (A): H 7.940 7.940 8.319 -0.379 RESID 193 (Y): N 116.693 116.693 117.404 -0.711 RESID 193 (Y): HA 3.742 3.742 4.299 -0.557 RESID 193 (Y): C 178.863 178.863 178.093 0.770 RESID 193 (Y): CA 61.974 61.974 62.185 -0.211 RESID 193 (Y): CB 39.254 39.254 38.306 0.949 RESID 193 (Y): H 8.768 8.768 8.346 0.422 RESID 194 (Y): N 118.118 118.118 118.292 -0.174 RESID 194 (Y): HA 3.456 3.456 4.160 -0.704 RESID 194 (Y): C 177.842 177.842 176.259 1.583 RESID 194 (Y): CA 61.927 61.927 61.058 0.869 RESID 194 (Y): CB 38.190 38.190 38.621 -0.431 RESID 194 (Y): H 8.578 8.578 7.945 0.633 RESID 195 (Y): N 110.741 110.741 114.046 -3.305 RESID 195 (Y): HA 4.285 4.285 4.381 -0.096 RESID 195 (Y): C 176.558 176.558 177.191 -0.633 RESID 195 (Y): CA 60.578 60.578 59.875 0.703 RESID 195 (Y): CB 40.563 40.563 39.155 1.408 RESID 195 (Y): H 7.407 7.407 7.991 -0.584 RESID 196 (L): N 123.204 123.204 119.671 3.533 RESID 196 (L): HA 3.936 3.936 4.189 -0.253 RESID 196 (L): C 175.572 175.572 176.982 -1.410 RESID 196 (L): CA 60.628 60.628 56.913 3.715 RESID 196 (L): CB 39.074 39.074 42.852 -3.778 RESID 196 (L): H 8.020 8.020 8.067 -0.047 RESID 197 (N): N 108.934 108.934 114.369 -5.435 RESID 197 (N): HA 4.531 4.531 4.935 -0.404 RESID 197 (N): C 174.400 174.400 175.012 -0.612 RESID 197 (N): CA 52.724 52.724 52.158 0.566 RESID 197 (N): CB 38.972 38.972 40.201 -1.229 RESID 197 (N): H 7.504 7.504 7.873 -0.369 RESID 198 (Q): N 115.806 115.806 121.921 -6.115 RESID 198 (Q): HA 4.762 4.762 3.889 0.873 RESID 198 (Q): C 177.953 177.953 177.276 0.677 RESID 198 (Q): CA 58.778 58.778 59.606 -0.828 RESID 198 (Q): CB 28.809 28.809 28.448 0.361 RESID 198 (Q): H 8.529 8.529 8.884 -0.355 RESID 199 (D): N 121.708 121.708 116.348 5.360 RESID 199 (D): HA 4.433 4.433 4.519 -0.086 RESID 199 (D): C 179.572 179.572 178.107 1.465 RESID 199 (D): CA 57.520 57.520 57.749 -0.230 RESID 199 (D): CB 40.797 40.797 39.947 0.850 RESID 199 (D): H 8.224 8.224 8.710 -0.486 RESID 200 (T): N 115.219 115.219 112.280 2.939 RESID 200 (T): HA 3.934 3.934 4.126 -0.192 RESID 200 (T): CA 65.926 65.926 65.841 0.085 RESID 200 (T): CB 69.726 69.726 68.197 1.529 RESID 200 (T): H 8.976 8.976 8.068 0.908 RESID 201 (N): N 124.674 124.674 121.832 2.842 RESID 201 (N): HA 4.007 4.007 4.562 -0.555 RESID 201 (N): C 176.632 176.632 177.406 -0.774 RESID 201 (N): CA 59.048 59.048 56.339 2.709 RESID 201 (N): CB 39.794 39.794 38.360 1.434 RESID 201 (N): H 8.195 8.195 8.253 -0.058 RESID 202 (S): N 113.621 113.621 116.592 -2.971 RESID 202 (S): HA 4.007 4.007 4.102 -0.095 RESID 202 (S): C 177.153 177.153 176.324 0.829 RESID 202 (S): CA 61.671 61.671 61.263 0.408 RESID 202 (S): CB 62.751 62.751 63.132 -0.381 RESID 202 (S): H 8.104 8.104 8.176 -0.072 RESID 203 (K): N 123.785 123.785 123.004 0.781 RESID 203 (K): HA 4.076 4.076 4.025 0.051 RESID 203 (K): C 178.754 178.754 178.310 0.444 RESID 203 (K): CA 59.060 59.060 58.359 0.701 RESID 203 (K): CB 31.962 31.962 32.101 -0.139 RESID 203 (K): H 8.168 8.168 7.596 0.572 RESID 204 (L): N 120.459 120.459 120.228 0.231 RESID 204 (L): HA 3.857 3.857 3.838 0.019 RESID 204 (L): C 176.934 176.934 177.665 -0.731 RESID 204 (L): CA 58.546 58.546 56.243 2.303 RESID 204 (L): CB 41.573 41.573 40.657 0.916 RESID 204 (L): H 8.355 8.355 8.081 0.274 RESID 205 (K): N 117.936 117.936 119.697 -1.761 RESID 205 (K): HA 3.054 3.054 3.513 -0.459 RESID 205 (K): C 177.376 177.376 178.558 -1.182 RESID 205 (K): CA 59.609 59.609 58.935 0.674 RESID 205 (K): CB 32.115 32.115 31.950 0.165 RESID 205 (K): H 7.679 7.679 8.045 -0.366 RESID 206 (S): N 108.602 108.602 113.739 -5.137 RESID 206 (S): HA 4.119 4.119 4.204 -0.085 RESID 206 (S): C 175.683 175.683 175.460 0.223 RESID 206 (S): CA 60.173 60.173 60.258 -0.085 RESID 206 (S): CB 63.504 63.504 63.307 0.197 RESID 206 (S): H 7.323 7.323 7.553 -0.230 RESID 207 (A): N 121.983 121.983 122.950 -0.967 RESID 207 (A): HA 4.297 4.297 4.148 0.149 RESID 207 (A): C 178.381 178.381 176.862 1.519 RESID 207 (A): CA 54.467 54.467 53.981 0.486 RESID 207 (A): CB 20.438 20.438 19.858 0.581 RESID 207 (A): H 8.249 8.249 7.523 0.726 RESID 208 (C): N 113.484 113.484 115.076 -1.592 RESID 208 (C): HA 4.547 4.547 5.036 -0.489 RESID 208 (C): C 171.088 171.088 172.949 -1.861 RESID 208 (C): CA 55.009 55.009 56.381 -1.372 RESID 208 (C): CB 28.901 28.901 26.934 1.967 RESID 208 (C): H 8.628 8.628 8.460 0.168 RESID 209 (P): HA 4.338 4.338 4.430 -0.092 RESID 209 (P): CA 65.618 65.618 65.544 0.074 RESID 209 (P): CB 32.028 32.028 32.093 -0.065 RESID 210 (Q): N 122.597 122.597 117.924 4.673 RESID 210 (Q): HA 4.242 4.242 4.284 -0.042 RESID 210 (Q): C 180.502 180.502 178.928 1.574 RESID 210 (Q): CA 59.678 59.678 58.557 1.121 RESID 210 (Q): CB 28.811 28.811 28.038 0.773 RESID 210 (Q): H 11.292 11.292 8.747 2.545 RESID 211 (T): N 125.894 125.894 118.221 7.673 RESID 211 (T): HA 3.715 3.715 4.299 -0.584 RESID 211 (T): CA 68.906 68.906 67.325 1.581 RESID 211 (T): CB 68.001 68.001 68.811 -0.810 RESID 211 (T): H 10.185 10.185 9.108 1.077 RESID 212 (Y): N 122.353 122.353 120.922 1.431 RESID 212 (Y): HA 3.725 3.725 4.579 -0.854 RESID 212 (Y): C 177.135 177.135 178.105 -0.970 RESID 212 (Y): CA 63.414 63.414 60.451 2.963 RESID 212 (Y): CB 39.344 39.344 37.843 1.501 RESID 212 (Y): H 9.081 9.081 8.772 0.309 RESID 213 (S): N 112.623 112.623 116.406 -3.783 RESID 213 (S): HA 4.318 4.318 4.505 -0.187 RESID 213 (S): C 176.260 176.260 176.765 -0.505 RESID 213 (S): CA 61.818 61.818 61.016 0.802 RESID 213 (S): CB 62.752 62.752 63.098 -0.346 RESID 213 (S): H 8.164 8.164 8.341 -0.177 RESID 214 (F): N 123.428 123.428 123.199 0.229 RESID 214 (F): HA 4.194 4.194 4.241 -0.047 RESID 214 (F): C 178.195 178.195 177.009 1.186 RESID 214 (F): CA 61.576 61.576 61.783 -0.207 RESID 214 (F): CB 39.614 39.614 39.394 0.220 RESID 214 (F): H 8.374 8.374 8.320 0.054 RESID 215 (L): N 119.958 119.958 119.080 0.878 RESID 215 (L): HA 3.683 3.683 3.752 -0.069 RESID 215 (L): C 179.981 179.981 178.602 1.379 RESID 215 (L): CA 57.697 57.697 57.914 -0.217 RESID 215 (L): CB 40.784 40.784 41.386 -0.602 RESID 215 (L): H 8.444 8.444 8.755 -0.311 RESID 216 (Q): N 121.480 121.480 117.862 3.618 RESID 216 (Q): HA 3.771 3.771 3.888 -0.117 RESID 216 (Q): C 179.051 179.051 177.765 1.286 RESID 216 (Q): CA 59.225 59.225 58.724 0.501 RESID 216 (Q): CB 29.684 29.684 28.390 1.294 RESID 216 (Q): H 8.502 8.502 8.291 0.211 RESID 217 (N): N 116.472 116.472 117.324 -0.852 RESID 217 (N): HA 4.327 4.327 4.648 -0.321 RESID 217 (N): C 177.562 177.562 178.061 -0.499 RESID 217 (N): CA 55.639 55.639 55.267 0.372 RESID 217 (N): CB 38.444 38.444 39.009 -0.565 RESID 217 (N): H 8.044 8.044 7.584 0.460 RESID 218 (L): N 121.399 121.399 121.966 -0.567 RESID 218 (L): HA 3.842 3.842 4.061 -0.219 RESID 218 (L): C 177.414 177.414 177.537 -0.123 RESID 218 (L): CA 56.948 56.948 57.053 -0.105 RESID 218 (L): CB 42.894 42.894 41.848 1.046 RESID 218 (L): H 7.589 7.589 7.890 -0.301 RESID 219 (A): N 117.806 117.806 117.854 -0.048 RESID 219 (A): HA 3.891 3.891 4.464 -0.573 RESID 219 (A): C 176.409 176.409 176.998 -0.589 RESID 219 (A): CA 52.398 52.398 51.804 0.594 RESID 219 (A): CB 18.638 18.638 18.655 -0.017 RESID 219 (A): H 6.789 6.789 7.760 -0.971 N HA C CA CB H RESID 30 (T): -0.709 0.028 -0.045 -2.937 0.715 0.595 RESID 31 (I): -0.033 -0.323 -0.591 1.489 0.587 0.665 RESID 32 (Q): 0.163 -0.095 0.099 0.073 -0.115 -0.572 RESID 33 (Q): 1.424 -0.015 0.389 0.466 -0.372 0.219 RESID 34 (N): -0.255 -0.144 0.651 -0.478 -1.167 0.001 RESID 35 (K): 1.391 -0.191 1.181 0.720 -0.898 0.351 RESID 36 (D): 4.495 -0.053 2.188 0.382 -0.951 0.465 RESID 37 (T): 4.416 -0.240 0.191 0.492 -1.040 0.446 RESID 38 (L): -1.468 -0.020 0.493 0.389 -0.243 0.164 RESID 39 (S): 3.110 0.209 -0.388 0.449 -0.286 0.219 RESID 40 (Q): -0.239 0.207 -1.551 -2.015 0.185 -0.330 RESID 41 (I): 5.073 -0.069 -0.062 1.351 1.280 -0.106 RESID 42 (V): -1.392 -0.222 0.576 2.195 -1.620 0.383 RESID 43 (V): 2.845 -0.025 0.867 0.124 -0.828 0.349 RESID 44 (F): 4.266 -0.625 -0.801 2.389 -1.475 0.386 RESID 45 (P): ----- 0.127 ----- 0.195 -0.748 ----- RESID 46 (T): 0.112 0.079 0.336 -1.576 0.657 -0.417 RESID 47 (G): 1.198 ----- -1.070 -0.487 ----- -0.421 RESID 48 (N): ----- -0.190 ----- 0.236 0.586 ----- RESID 49 (Y): 2.096 -0.107 -0.846 -0.015 -0.645 0.180 RESID 50 (D): -4.372 -0.224 -1.302 -0.249 -0.261 0.097 RESID 51 (K): 4.190 0.101 0.035 0.482 0.418 0.201 RESID 52 (N): -0.555 -0.033 0.728 -0.111 -0.783 0.000 RESID 53 (E): 3.015 0.356 -0.226 -1.994 -0.841 0.219 RESID 54 (A): -0.385 -0.013 -0.463 0.624 -0.032 0.569 RESID 55 (N): -3.488 0.108 0.385 -0.845 -0.589 -0.144 RESID 56 (A): 1.988 0.019 0.321 0.353 -0.402 -0.203 RESID 57 (M): -0.744 0.034 -0.024 -0.413 1.924 -0.103 RESID 58 (V): 0.039 -0.271 -0.630 0.564 -0.279 -0.562 RESID 59 (N): -0.430 -0.275 0.940 -0.087 -1.036 -0.232 RESID 60 (R): 0.044 0.028 0.742 1.416 0.416 -0.370 RESID 61 (L): 1.161 -0.401 -0.967 0.943 0.972 -0.193 RESID 62 (A): -3.782 -0.368 -2.305 -1.201 -1.196 -0.525 RESID 63 (N): 0.853 -0.137 1.442 0.266 1.249 -0.433 RESID 64 (I): 0.147 -1.878 -2.780 0.388 -1.011 0.134 RESID 65 (D): ----- -0.522 ----- 2.493 -1.026 -3.072 RESID 66 (G): 2.571 ----- -0.129 1.145 ----- 0.416 RESID 67 (K): -1.178 0.056 1.607 0.633 -0.187 0.904 RESID 68 (Y): -2.637 0.065 0.261 -1.536 0.111 0.042 RESID 69 (L): -3.919 -0.130 -0.644 -0.234 0.185 -0.709 RESID 70 (N): -0.102 -0.111 0.162 -0.316 -0.580 0.258 RESID 71 (A): -2.271 0.125 1.352 0.040 0.721 -0.143 RESID 72 (L): 1.372 -0.059 -0.384 0.711 -0.799 -0.110 RESID 73 (K): -0.640 0.164 1.012 -0.173 -0.223 -0.144 RESID 74 (Q): 3.005 -0.184 -1.018 0.243 -0.737 0.327 RESID 75 (N): -1.182 -0.192 -1.192 0.401 1.082 -0.362 RESID 76 (N): 0.119 0.097 -0.067 0.037 0.183 0.223 RESID 77 (L): -0.042 -0.180 0.239 0.126 -1.640 0.262 RESID 78 (K): 1.353 0.055 ----- -1.698 -1.899 -0.370 RESID 79 (I): -0.466 -0.261 -0.967 1.469 1.756 -0.688 RESID 80 (K): 0.375 -0.039 -0.139 0.884 -0.600 -0.239 RESID 81 (L): -0.910 -0.015 0.344 -1.066 -1.918 -0.224 RESID 82 (L): -3.729 0.034 1.058 -1.008 -1.544 -0.116 RESID 83 (S): -0.996 0.230 0.161 -0.956 0.400 0.445 RESID 84 (G): 3.468 ----- -0.963 -0.042 ----- -0.049 RESID 85 (K): -4.132 -0.385 1.307 0.620 1.139 -0.056 RESID 86 (L): -1.289 -0.498 -0.326 1.045 0.591 0.497 RESID 87 (T): -12.215 -0.666 -2.400 -3.560 -0.337 -1.490 RESID 88 (D): -3.119 -0.016 1.274 -0.143 -0.406 -0.574 RESID 89 (E): -1.031 -0.287 0.970 -0.483 -0.419 -0.416 RESID 90 (K): -2.775 -0.020 0.674 0.090 -0.498 -0.224 RESID 91 (E): -0.318 -0.051 -0.042 0.471 -0.947 1.401 RESID 92 (Y): -1.094 0.710 0.142 0.285 0.315 -0.378 RESID 93 (A): 0.683 0.129 2.326 0.548 -0.961 0.004 RESID 94 (Y): 3.601 -0.225 0.016 2.490 -1.386 0.575 RESID 95 (L): 1.134 -0.836 0.145 0.583 -1.449 -0.519 RESID 96 (K): -0.518 0.025 0.779 -1.531 0.378 -0.669 RESID 97 (G): 9.852 ----- -1.358 1.669 ----- 1.229 RESID 98 (V): 4.848 -0.069 -0.705 -0.451 -0.658 0.641 RESID 99 (V): 6.572 -0.293 -0.609 1.864 -0.090 0.533 RESID 100 (P): ----- -0.437 ----- -0.065 -0.590 ----- RESID 101 (K): 2.045 0.186 -0.434 -0.155 -1.012 -0.260 RESID 102 (G): 3.149 ----- 0.291 -0.218 ----- 0.201 RESID 103 (W): -0.276 -0.201 0.185 0.878 -1.577 0.425 RESID 104 (E): 5.794 -0.098 -0.253 2.190 -1.366 1.088 RESID 105 (G): ----- ----- ----- 0.686 ----- ----- RESID 106 (T): -2.354 0.380 0.209 0.298 4.623 -0.100 RESID 107 (G): 1.629 ----- -0.762 -0.086 ----- -0.520 RESID 108 (K): 1.173 -0.021 1.269 0.728 0.323 0.059 RESID 109 (T): -2.019 -0.124 0.543 -0.434 1.235 0.446 RESID 110 (W): -2.458 -0.163 -1.388 -0.097 0.670 0.312 RESID 111 (D): -5.841 -0.022 ----- -0.987 0.276 -0.382 RESID 112 (D): -1.007 -0.295 0.254 1.671 1.297 0.014 RESID 113 (V): 3.313 -0.139 0.521 -0.441 -0.925 0.017 RESID 114 (P): ----- -0.286 ----- -0.086 -0.418 ----- RESID 115 (G): -2.106 ----- ----- 0.679 ----- -0.662 RESID 116 (L): 5.480 -0.436 ----- 1.585 0.978 0.117 RESID 117 (G): 6.217 ----- ----- 0.808 ----- -0.196 RESID 118 (G): 1.763 ----- ----- 0.947 ----- -0.577 RESID 119 (S): 4.813 ----- ----- 1.044 0.009 0.385 RESID 120 (T): -5.370 -0.323 ----- -1.367 -0.935 0.230 RESID 121 (V): -0.069 0.356 ----- 2.433 1.407 -0.233 RESID 122 (A): 2.767 0.101 ----- 0.657 -0.951 0.612 RESID 123 (L): -1.010 -0.018 0.223 -0.557 0.412 -0.186 RESID 124 (R): -1.297 -0.270 -1.277 3.709 0.934 -0.067 RESID 125 (I): -1.746 0.153 0.673 0.611 1.634 -0.012 RESID 126 (G): 2.202 ----- 1.289 -0.173 ----- 0.343 RESID 127 (F): 1.528 -0.045 -1.985 0.951 -1.008 0.079 RESID 128 (S): -0.145 -0.057 ----- 4.346 0.037 -0.201 RESID 129 (N): -3.449 -0.105 -1.538 -0.130 -0.904 0.314 RESID 130 (K): -2.756 -0.196 -0.368 0.684 1.009 -0.858 RESID 131 (G): 0.716 ----- 0.981 -0.595 ----- -0.395 RESID 132 (K): -0.136 0.425 -1.982 -0.875 -2.132 0.267 RESID 133 (G): -4.663 ----- -0.231 -0.578 ----- -0.891 RESID 134 (H): 0.524 -0.174 -0.273 0.474 1.275 -0.172 RESID 135 (D): 0.835 0.336 ----- 0.137 1.746 0.470 RESID 136 (A): 10.382 0.237 ----- 0.215 0.965 3.568 RESID 137 (I): 3.150 -0.011 ----- -1.246 -0.265 2.366 RESID 138 (N): -0.492 -0.273 -0.411 1.603 3.108 -1.069 RESID 139 (L): 1.955 -0.878 ----- 1.357 1.994 0.932 RESID 140 (E): -2.416 0.020 ----- -0.766 0.353 1.494 RESID 141 (L): 4.006 -0.061 -1.237 1.650 0.652 1.486 RESID 142 (H): -3.389 -0.218 ----- -0.330 -1.213 -0.838 RESID 143 (E): -4.011 0.208 ----- -0.169 0.045 0.443 RESID 144 (T): -1.461 -0.259 ----- 1.443 -1.846 -0.352 RESID 145 (A): 0.635 -0.579 0.283 0.725 2.211 -0.710 RESID 146 (H): -4.873 0.473 ----- -2.164 -1.135 -1.093 RESID 147 (A): 0.494 0.582 ----- -0.560 -0.004 -0.686 RESID 148 (I): -0.092 -0.220 ----- 0.168 0.273 0.143 RESID 149 (D): -1.201 0.030 -1.749 -0.558 1.444 0.625 RESID 150 (H): -4.594 0.103 -1.640 -1.033 -0.650 -0.663 RESID 151 (I): -1.764 -0.772 -0.078 0.000 -1.934 0.688 RESID 152 (V): -3.120 -0.064 0.162 -1.096 -0.426 -0.405 RESID 153 (L): -3.457 0.165 -0.018 -1.656 0.173 -0.608 RESID 154 (N): -0.491 -0.365 -0.617 0.318 1.238 -0.445 RESID 155 (D): -0.762 -0.412 0.268 0.177 -1.621 0.570 RESID 156 (I): 2.936 0.346 1.133 0.565 -0.325 -1.229 RESID 157 (S): 6.490 -0.463 1.423 -1.273 -2.023 0.978 RESID 158 (K): -2.855 0.013 -0.181 -1.280 0.024 -0.085 RESID 159 (S): -1.707 -0.109 -0.676 -0.005 1.589 0.150 RESID 160 (A): -3.354 -0.035 ----- 0.083 -0.675 0.266 RESID 161 (Q): -1.512 -0.092 0.135 0.512 -0.137 0.125 RESID 162 (F): -2.546 -0.270 -0.046 1.571 -0.037 -0.021 RESID 163 (K): -1.275 -0.127 0.017 0.837 -1.013 0.567 RESID 164 (Q): -1.660 -0.032 -0.441 0.002 0.194 -0.824 RESID 165 (I): 0.968 -0.312 0.323 0.698 0.109 -0.455 RESID 166 (F): 0.131 0.008 0.355 -1.157 0.299 0.240 RESID 167 (A): 1.961 -0.169 -0.358 -0.382 0.043 -0.320 RESID 168 (K): -2.088 0.076 0.485 -0.940 0.802 -0.891 RESID 169 (E): 0.129 -0.301 -1.947 1.179 0.012 0.104 RESID 170 (G): -3.886 ----- -1.995 -1.411 ----- -0.309 RESID 171 (R): -2.715 -0.244 1.896 0.098 -0.067 -0.762 RESID 172 (S): -1.273 -0.082 -2.051 -0.180 0.767 -0.096 RESID 173 (L): 6.464 -0.105 0.067 -1.234 1.173 1.266 RESID 174 (G): -2.737 ----- -1.839 -1.011 ----- -0.238 RESID 175 (N): 1.056 -0.078 ----- -1.207 -0.526 -0.093 RESID 176 (V): -1.324 -0.408 0.671 1.868 -0.082 -0.130 RESID 177 (N): 1.991 0.002 -2.487 -1.116 -1.079 0.329 RESID 178 (Y): 0.444 0.227 ----- -0.359 0.242 0.002 RESID 179 (L): 1.389 -0.429 ----- 1.181 -0.171 -0.014 RESID 180 (G): -12.419 ----- ----- -0.777 ----- -1.341 RESID 181 (V): -1.745 0.048 0.356 0.353 0.711 -0.411 RESID 182 (Y): 4.070 0.221 0.733 -1.278 -0.223 -0.162 RESID 183 (P): ----- -0.765 ----- 1.228 -2.107 ----- RESID 184 (E): -0.652 0.207 2.777 -0.304 -0.700 1.855 RESID 185 (E): 0.473 0.598 ----- -1.392 -0.978 -0.312 RESID 186 (F): -0.635 0.021 1.202 1.691 0.160 0.352 RESID 187 (F): -2.336 -0.648 -1.859 0.890 0.428 0.924 RESID 188 (A): -0.433 -0.307 -1.165 -0.765 -2.001 -1.278 RESID 189 (E): -1.403 0.262 0.402 -1.073 0.847 -0.170 RESID 190 (S): 0.397 -0.744 -1.332 1.396 -1.050 0.132 RESID 191 (F): 0.159 -0.592 0.498 0.164 0.757 -0.288 RESID 192 (A): -2.316 -0.097 -0.705 0.547 -0.137 -0.379 RESID 193 (Y): -0.711 -0.557 0.770 -0.211 0.949 0.422 RESID 194 (Y): -0.174 -0.704 1.583 0.869 -0.431 0.633 RESID 195 (Y): -3.305 -0.096 -0.633 0.703 1.408 -0.584 RESID 196 (L): 3.533 -0.253 -1.410 3.715 -3.778 -0.047 RESID 197 (N): -5.435 -0.404 -0.612 0.566 -1.229 -0.369 RESID 198 (Q): -6.115 0.873 0.677 -0.828 0.361 -0.355 RESID 199 (D): 5.360 -0.086 1.465 -0.230 0.850 -0.486 RESID 200 (T): 2.939 -0.192 ----- 0.085 1.529 0.908 RESID 201 (N): 2.842 -0.555 -0.774 2.709 1.434 -0.058 RESID 202 (S): -2.971 -0.095 0.829 0.408 -0.381 -0.072 RESID 203 (K): 0.781 0.051 0.444 0.701 -0.139 0.572 RESID 204 (L): 0.231 0.019 -0.731 2.303 0.916 0.274 RESID 205 (K): -1.761 -0.459 -1.182 0.674 0.165 -0.366 RESID 206 (S): -5.137 -0.085 0.223 -0.085 0.197 -0.230 RESID 207 (A): -0.967 0.149 1.519 0.486 0.581 0.726 RESID 208 (C): -1.592 -0.489 -1.861 -1.372 1.967 0.168 RESID 209 (P): ----- -0.092 ----- 0.074 -0.065 ----- RESID 210 (Q): 4.673 -0.042 1.574 1.121 0.773 2.545 RESID 211 (T): 7.673 -0.584 ----- 1.581 -0.810 1.077 RESID 212 (Y): 1.431 -0.854 -0.970 2.963 1.501 0.309 RESID 213 (S): -3.783 -0.187 -0.505 0.802 -0.346 -0.177 RESID 214 (F): 0.229 -0.047 1.186 -0.207 0.220 0.054 RESID 215 (L): 0.878 -0.069 1.379 -0.217 -0.602 -0.311 RESID 216 (Q): 3.618 -0.117 1.286 0.501 1.294 0.211 RESID 217 (N): -0.852 -0.321 -0.499 0.372 -0.565 0.460 RESID 218 (L): -0.567 -0.219 -0.123 -0.105 1.046 -0.301 RESID 219 (A): -0.048 -0.573 -0.589 0.594 -0.017 -0.971 DATA CS_STAT_INFO N RMS: 3.182 ppm Count: 183 Average Difference: 0.050 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 205 Average Difference: 0.088 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 153 Average Difference: 0.070 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 191 Average Difference: -0.199 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 175 Average Difference: 0.045 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 184 Average Difference: -0.028 +/- 0.699 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 117.037 -0.651 RESID 29 (T): HA 4.221 4.221 4.035 0.186 RESID 29 (T): C 176.111 176.111 176.568 -0.457 RESID 29 (T): CA 64.034 64.034 66.210 -2.176 RESID 29 (T): CB 68.958 68.958 68.463 0.495 RESID 29 (T): H 8.428 8.428 7.784 0.644 RESID 30 (T): N 116.312 116.312 117.297 -0.985 RESID 30 (T): HA 4.111 4.111 4.239 -0.128 RESID 30 (T): C 175.925 175.925 175.967 -0.042 RESID 30 (T): CA 64.324 64.324 66.691 -2.367 RESID 30 (T): CB 69.180 69.180 68.544 0.636 RESID 30 (T): H 8.171 8.171 8.637 -0.466 RESID 31 (I): N 121.502 121.502 120.750 0.752 RESID 31 (I): HA 3.796 3.796 4.038 -0.242 RESID 31 (I): C 177.823 177.823 178.223 -0.400 RESID 31 (I): CA 64.297 64.297 62.996 1.301 RESID 31 (I): CB 37.118 37.118 36.524 0.594 RESID 31 (I): H 7.928 7.928 7.687 0.241 RESID 32 (Q): N 119.789 119.789 119.513 0.276 RESID 32 (Q): HA 3.868 3.868 4.041 -0.173 RESID 32 (Q): C 178.493 178.493 178.724 -0.231 RESID 32 (Q): CA 59.085 59.085 58.544 0.541 RESID 32 (Q): CB 28.306 28.306 28.336 -0.030 RESID 32 (Q): H 8.089 8.089 8.706 -0.617 RESID 33 (Q): N 119.307 119.307 119.799 -0.492 RESID 33 (Q): HA 4.114 4.114 3.990 0.124 RESID 33 (Q): C 178.697 178.697 178.393 0.304 RESID 33 (Q): CA 58.895 58.895 59.472 -0.577 RESID 33 (Q): CB 28.105 28.105 28.655 -0.550 RESID 33 (Q): H 8.137 8.137 7.964 0.173 RESID 34 (N): N 119.981 119.981 118.630 1.351 RESID 34 (N): HA 4.362 4.362 4.555 -0.193 RESID 34 (N): C 178.325 178.325 177.543 0.782 RESID 34 (N): CA 55.425 55.425 55.643 -0.218 RESID 34 (N): CB 36.977 36.977 38.173 -1.196 RESID 34 (N): H 8.415 8.415 8.358 0.057 RESID 35 (K): N 121.518 121.518 120.116 1.402 RESID 35 (K): HA 3.832 3.832 4.032 -0.200 RESID 35 (K): C 179.349 179.349 178.278 1.071 RESID 35 (K): CA 60.893 60.893 60.253 0.640 RESID 35 (K): CB 31.599 31.599 32.500 -0.901 RESID 35 (K): H 8.702 8.702 8.563 0.139 RESID 36 (D): N 122.322 122.322 119.035 3.287 RESID 36 (D): HA 4.446 4.446 4.498 -0.052 RESID 36 (D): C 180.130 180.130 178.245 1.885 RESID 36 (D): CA 57.748 57.748 57.272 0.476 RESID 36 (D): CB 39.817 39.817 40.464 -0.646 RESID 36 (D): H 8.175 8.175 7.840 0.335 RESID 37 (T): N 121.354 121.354 117.401 3.953 RESID 37 (T): HA 3.843 3.843 4.183 -0.340 RESID 37 (T): C 176.949 176.949 176.722 0.227 RESID 37 (T): CA 67.086 67.086 66.567 0.519 RESID 37 (T): CB 67.656 67.656 68.933 -1.277 RESID 37 (T): H 8.507 8.507 7.777 0.730 RESID 38 (L): N 119.940 119.940 121.495 -1.555 RESID 38 (L): HA 3.948 3.948 3.976 -0.028 RESID 38 (L): C 178.790 178.790 178.345 0.445 RESID 38 (L): CA 58.147 58.147 58.033 0.114 RESID 38 (L): CB 41.414 41.414 41.701 -0.287 RESID 38 (L): H 8.688 8.688 8.502 0.186 RESID 39 (S): N 116.718 116.718 114.258 2.460 RESID 39 (S): HA 4.404 4.404 4.171 0.233 RESID 39 (S): C 175.739 175.739 176.180 -0.441 RESID 39 (S): CA 61.659 61.659 61.123 0.536 RESID 39 (S): CB 62.751 62.751 62.892 -0.141 RESID 39 (S): H 8.220 8.220 8.124 0.096 RESID 40 (Q): N 118.085 118.085 118.865 -0.780 RESID 40 (Q): HA 4.420 4.420 4.200 0.220 RESID 40 (Q): C 175.776 175.776 177.779 -2.003 RESID 40 (Q): CA 55.942 55.942 58.093 -2.151 RESID 40 (Q): CB 29.351 29.351 29.080 0.271 RESID 40 (Q): H 7.492 7.492 7.727 -0.235 RESID 41 (I): N 115.794 115.794 111.648 4.146 RESID 41 (I): HA 4.332 4.332 4.293 0.039 RESID 41 (I): C 174.455 174.455 175.355 -0.900 RESID 41 (I): CA 62.334 62.334 61.017 1.317 RESID 41 (I): CB 41.413 41.413 39.355 2.058 RESID 41 (I): H 7.520 7.520 7.389 0.131 RESID 42 (V): N 120.293 120.293 122.278 -1.985 RESID 42 (V): HA 4.476 4.476 4.364 0.112 RESID 42 (V): C 175.683 175.683 175.516 0.167 RESID 42 (V): CA 62.351 62.351 61.996 0.355 RESID 42 (V): CB 31.716 31.716 33.272 -1.556 RESID 42 (V): H 8.052 8.052 7.926 0.126 RESID 43 (V): N 129.863 129.863 127.342 2.521 RESID 43 (V): HA 4.146 4.146 4.240 -0.094 RESID 43 (V): C 174.995 174.995 174.540 0.455 RESID 43 (V): CA 61.044 61.044 60.597 0.447 RESID 43 (V): CB 33.869 33.869 33.097 0.772 RESID 43 (V): H 8.865 8.865 9.007 -0.142 RESID 44 (F): N 126.292 126.292 127.513 -1.221 RESID 44 (F): HA 4.420 4.420 4.850 -0.430 RESID 44 (F): C 173.376 173.376 174.919 -1.543 RESID 44 (F): CA 56.797 56.797 56.045 0.752 RESID 44 (F): CB 37.723 37.723 38.934 -1.212 RESID 44 (F): H 8.624 8.624 8.638 -0.014 RESID 45 (P): HA 4.592 4.592 4.354 0.238 RESID 45 (P): CA 62.577 62.577 63.507 -0.930 RESID 45 (P): CB 31.511 31.511 31.884 -0.373 RESID 46 (T): N 110.574 110.574 110.903 -0.329 RESID 46 (T): HA 4.366 4.366 4.170 0.196 RESID 46 (T): C 175.620 175.620 174.019 1.601 RESID 46 (T): CA 62.019 62.019 63.122 -1.103 RESID 46 (T): CB 69.784 69.784 68.110 1.674 RESID 46 (T): H 8.258 8.258 7.529 0.729 RESID 47 (G): N 110.375 110.375 108.170 2.205 RESID 47 (G): C 173.358 173.358 173.326 0.032 RESID 47 (G): CA 44.476 44.476 44.997 -0.521 RESID 47 (G): H 8.077 8.077 7.740 0.337 RESID 48 (N): HA 4.680 4.680 4.516 0.164 RESID 48 (N): CA 53.740 53.740 53.945 -0.205 RESID 48 (N): CB 38.528 38.528 38.428 0.100 RESID 49 (Y): N 118.289 118.289 115.271 3.018 RESID 49 (Y): HA 4.698 4.698 5.026 -0.328 RESID 49 (Y): C 172.874 172.874 174.171 -1.297 RESID 49 (Y): CA 55.897 55.897 55.634 0.263 RESID 49 (Y): CB 39.307 39.307 40.761 -1.454 RESID 49 (Y): H 7.747 7.747 7.750 -0.003 RESID 50 (D): N 118.670 118.670 124.821 -6.151 RESID 50 (D): HA 4.497 4.497 4.602 -0.105 RESID 50 (D): C 175.479 175.479 176.968 -1.489 RESID 50 (D): CA 53.106 53.106 54.291 -1.185 RESID 50 (D): CB 39.654 39.654 40.409 -0.755 RESID 50 (D): H 8.869 8.869 8.861 0.008 RESID 51 (K): N 128.533 128.533 123.967 4.566 RESID 51 (K): HA 3.870 3.870 3.775 0.095 RESID 51 (K): C 178.623 178.623 177.819 0.804 RESID 51 (K): CA 59.363 59.363 59.547 -0.184 RESID 51 (K): CB 32.232 32.232 31.945 0.286 RESID 51 (K): H 7.997 7.997 7.587 0.410 RESID 52 (N): N 117.129 117.129 115.976 1.153 RESID 52 (N): HA 4.441 4.441 4.531 -0.090 RESID 52 (N): C 178.325 178.325 177.539 0.786 RESID 52 (N): CA 56.257 56.257 55.431 0.826 RESID 52 (N): CB 37.753 37.753 37.468 0.285 RESID 52 (N): H 8.194 8.194 8.559 -0.365 RESID 53 (E): N 123.137 123.137 121.006 2.131 RESID 53 (E): HA 4.392 4.392 4.223 0.169 RESID 53 (E): C 178.437 178.437 178.095 0.342 RESID 53 (E): CA 57.385 57.385 58.867 -1.482 RESID 53 (E): CB 28.631 28.631 30.045 -1.414 RESID 53 (E): H 8.005 8.005 7.946 0.059 RESID 54 (A): N 121.708 121.708 122.985 -1.277 RESID 54 (A): HA 4.164 4.164 4.101 0.063 RESID 54 (A): C 179.080 179.080 179.781 -0.701 RESID 54 (A): CA 55.653 55.653 55.640 0.013 RESID 54 (A): CB 18.717 18.717 18.530 0.187 RESID 54 (A): H 8.428 8.428 8.212 0.216 RESID 55 (N): N 114.227 114.227 117.441 -3.214 RESID 55 (N): HA 4.483 4.483 4.454 0.029 RESID 55 (N): C 177.637 177.637 177.154 0.483 RESID 55 (N): CA 55.932 55.932 56.528 -0.596 RESID 55 (N): CB 37.830 37.830 38.310 -0.480 RESID 55 (N): H 8.259 8.259 8.539 -0.280 RESID 56 (A): N 124.291 124.291 122.105 2.186 RESID 56 (A): HA 4.142 4.142 4.097 0.045 RESID 56 (A): C 180.223 180.223 179.731 0.492 RESID 56 (A): CA 55.383 55.383 55.016 0.367 RESID 56 (A): CB 17.921 17.921 18.344 -0.423 RESID 56 (A): H 7.923 7.923 7.543 0.380 RESID 57 (M): N 117.868 117.868 117.131 0.737 RESID 57 (M): HA 4.149 4.149 4.200 -0.051 RESID 57 (M): C 178.623 178.623 178.257 0.366 RESID 57 (M): CA 59.273 59.273 59.045 0.228 RESID 57 (M): CB 34.742 34.742 32.657 2.085 RESID 57 (M): H 7.947 7.947 8.405 -0.458 RESID 58 (V): N 118.931 118.931 121.162 -2.231 RESID 58 (V): HA 3.387 3.387 3.612 -0.225 RESID 58 (V): C 177.265 177.265 178.139 -0.874 RESID 58 (V): CA 67.555 67.555 66.865 0.689 RESID 58 (V): CB 31.151 31.151 30.836 0.315 RESID 58 (V): H 7.757 7.757 8.322 -0.565 RESID 59 (N): N 117.092 117.092 117.947 -0.855 RESID 59 (N): HA 4.215 4.215 4.533 -0.318 RESID 59 (N): C 178.139 178.139 177.541 0.598 RESID 59 (N): CA 56.197 56.197 55.913 0.284 RESID 59 (N): CB 37.813 37.813 38.564 -0.751 RESID 59 (N): H 8.290 8.290 8.496 -0.206 RESID 60 (R): N 119.679 119.679 120.119 -0.440 RESID 60 (R): HA 4.103 4.103 4.010 0.093 RESID 60 (R): C 179.734 179.734 178.912 0.822 RESID 60 (R): CA 60.789 60.789 59.483 1.306 RESID 60 (R): CB 30.898 30.898 30.350 0.548 RESID 60 (R): H 7.739 7.739 8.230 -0.491 RESID 61 (L): N 119.644 119.644 119.618 0.026 RESID 61 (L): HA 3.842 3.842 4.102 -0.260 RESID 61 (L): C 177.786 177.786 178.859 -1.073 RESID 61 (L): CA 57.799 57.799 57.218 0.581 RESID 61 (L): CB 42.585 42.585 41.588 0.997 RESID 61 (L): H 8.027 8.027 8.301 -0.274 RESID 62 (A): N 117.508 117.508 121.058 -3.550 RESID 62 (A): HA 3.775 3.775 4.095 -0.320 RESID 62 (A): C 175.981 175.981 179.056 -3.075 RESID 62 (A): CA 53.466 53.466 54.781 -1.315 RESID 62 (A): CB 17.557 17.557 18.350 -0.793 RESID 62 (A): H 7.817 7.817 8.317 -0.500 RESID 63 (N): N 114.803 114.803 116.094 -1.291 RESID 63 (N): HA 4.596 4.596 4.690 -0.094 RESID 63 (N): C 177.060 177.060 176.157 0.903 RESID 63 (N): CA 53.748 53.748 53.906 -0.158 RESID 63 (N): CB 39.344 39.344 38.437 0.907 RESID 63 (N): H 7.384 7.384 7.682 -0.298 RESID 64 (I): N 119.980 119.980 118.339 1.641 RESID 64 (I): HA 2.389 2.389 3.587 -1.198 RESID 64 (I): C 173.581 173.581 175.455 -1.874 RESID 64 (I): CA 63.025 63.025 62.435 0.590 RESID 64 (I): CB 37.345 37.345 38.372 -1.027 RESID 64 (I): H 7.580 7.580 7.389 0.191 RESID 65 (D): HA 4.267 4.267 4.782 -0.515 RESID 65 (D): CA 56.260 56.260 54.062 2.198 RESID 65 (D): CB 43.035 43.035 44.531 -1.496 RESID 65 (D): H 5.020 5.020 8.050 -3.030 RESID 66 (G): N 113.164 113.164 111.979 1.185 RESID 66 (G): C 175.423 175.423 175.650 -0.227 RESID 66 (G): CA 48.067 48.067 46.939 1.128 RESID 66 (G): H 9.138 9.138 8.771 0.367 RESID 67 (K): N 120.670 120.670 121.895 -1.225 RESID 67 (K): HA 3.974 3.974 3.916 0.058 RESID 67 (K): C 180.391 180.391 178.635 1.756 RESID 67 (K): CA 59.498 59.498 58.940 0.558 RESID 67 (K): CB 31.691 31.691 31.961 -0.270 RESID 67 (K): H 9.108 9.108 8.459 0.649 RESID 68 (Y): N 116.278 116.278 119.062 -2.784 RESID 68 (Y): HA 4.422 4.422 4.417 0.005 RESID 68 (Y): C 178.288 178.288 177.846 0.442 RESID 68 (Y): CA 58.553 58.553 60.658 -2.105 RESID 68 (Y): CB 38.083 38.083 38.475 -0.392 RESID 68 (Y): H 7.214 7.214 7.494 -0.280 RESID 69 (L): N 116.701 116.701 120.999 -4.298 RESID 69 (L): HA 3.806 3.806 3.906 -0.100 RESID 69 (L): C 178.344 178.344 178.692 -0.348 RESID 69 (L): CA 58.003 58.003 58.477 -0.475 RESID 69 (L): CB 41.414 41.414 41.497 -0.083 RESID 69 (L): H 7.111 7.111 8.213 -1.102 RESID 70 (N): N 116.788 116.788 116.796 -0.008 RESID 70 (N): HA 4.221 4.221 4.304 -0.083 RESID 70 (N): C 177.432 177.432 176.812 0.620 RESID 70 (N): CA 56.482 56.482 56.396 0.086 RESID 70 (N): CB 37.925 37.925 38.795 -0.870 RESID 70 (N): H 8.900 8.900 8.507 0.393 RESID 71 (A): N 121.526 121.526 123.744 -2.218 RESID 71 (A): HA 4.234 4.234 4.068 0.166 RESID 71 (A): C 180.837 180.837 179.813 1.024 RESID 71 (A): CA 54.952 54.952 55.044 -0.092 RESID 71 (A): CB 19.362 19.362 18.310 1.052 RESID 71 (A): H 7.214 7.214 7.429 -0.215 RESID 72 (L): N 120.223 120.223 119.284 0.939 RESID 72 (L): HA 3.786 3.786 3.907 -0.121 RESID 72 (L): C 178.474 178.474 179.094 -0.620 RESID 72 (L): CA 58.426 58.426 57.503 0.923 RESID 72 (L): CB 40.610 40.610 41.473 -0.863 RESID 72 (L): H 8.165 8.165 8.176 -0.011 RESID 73 (K): N 119.642 119.642 120.115 -0.473 RESID 73 (K): HA 4.067 4.067 3.900 0.167 RESID 73 (K): C 180.651 180.651 179.683 0.968 RESID 73 (K): CA 59.408 59.408 59.547 -0.139 RESID 73 (K): CB 32.025 32.025 32.302 -0.277 RESID 73 (K): H 7.828 7.828 8.015 -0.187 RESID 74 (Q): N 120.131 120.131 116.886 3.245 RESID 74 (Q): HA 3.999 3.999 4.283 -0.284 RESID 74 (Q): C 176.688 176.688 177.722 -1.034 RESID 74 (Q): CA 58.477 58.477 57.191 1.286 RESID 74 (Q): CB 28.201 28.201 28.478 -0.277 RESID 74 (Q): H 8.422 8.422 8.070 0.352 RESID 75 (N): N 114.522 114.522 117.530 -3.008 RESID 75 (N): HA 4.568 4.568 4.682 -0.114 RESID 75 (N): C 173.190 173.190 174.376 -1.186 RESID 75 (N): CA 54.040 54.040 53.593 0.447 RESID 75 (N): CB 39.974 39.974 38.460 1.514 RESID 75 (N): H 7.323 7.323 7.965 -0.642 RESID 76 (N): N 115.310 115.310 114.432 0.878 RESID 76 (N): HA 4.378 4.378 4.317 0.061 RESID 76 (N): C 173.469 173.469 173.752 -0.283 RESID 76 (N): CA 54.302 54.302 54.002 0.300 RESID 76 (N): CB 36.823 36.823 36.958 -0.135 RESID 76 (N): H 8.114 8.114 7.816 0.298 RESID 77 (L): N 120.098 120.098 120.344 -0.246 RESID 77 (L): HA 4.237 4.237 4.380 -0.143 RESID 77 (L): C 175.721 175.721 175.707 0.014 RESID 77 (L): CA 55.099 55.099 55.226 -0.127 RESID 77 (L): CB 42.045 42.045 43.167 -1.122 RESID 77 (L): H 7.592 7.592 7.473 0.119 RESID 78 (K): N 122.536 122.536 124.664 -2.128 RESID 78 (K): HA 5.144 5.144 4.710 0.434 RESID 78 (K): CA 52.881 52.881 55.018 -2.137 RESID 78 (K): CB 33.427 33.427 33.698 -0.271 RESID 78 (K): H 8.044 8.044 8.388 -0.344 RESID 79 (I): N 122.630 122.630 122.292 0.338 RESID 79 (I): HA 4.228 4.228 4.293 -0.065 RESID 79 (I): C 174.139 174.139 175.237 -1.098 RESID 79 (I): CA 60.255 60.255 58.739 1.516 RESID 79 (I): CB 39.561 39.561 37.576 1.985 RESID 79 (I): H 8.163 8.163 8.219 -0.056 RESID 80 (K): N 127.357 127.357 128.118 -0.761 RESID 80 (K): HA 4.471 4.471 4.542 -0.071 RESID 80 (K): C 174.530 174.530 174.730 -0.200 RESID 80 (K): CA 55.821 55.821 55.186 0.635 RESID 80 (K): CB 33.978 33.978 34.141 -0.163 RESID 80 (K): H 8.610 8.610 8.879 -0.269 RESID 81 (L): N 124.666 124.666 127.018 -2.352 RESID 81 (L): HA 5.037 5.037 4.962 0.075 RESID 81 (L): C 175.944 175.944 176.230 -0.286 RESID 81 (L): CA 53.106 53.106 54.249 -1.143 RESID 81 (L): CB 41.533 41.533 42.645 -1.112 RESID 81 (L): H 8.209 8.209 8.365 -0.156 RESID 82 (L): N 120.621 120.621 119.831 0.790 RESID 82 (L): HA 4.715 4.715 4.839 -0.124 RESID 82 (L): C 177.786 177.786 175.962 1.824 RESID 82 (L): CA 53.241 53.241 53.495 -0.254 RESID 82 (L): CB 43.935 43.935 45.481 -1.546 RESID 82 (L): H 9.014 9.014 8.934 0.080 RESID 83 (S): N 115.904 115.904 117.038 -1.134 RESID 83 (S): HA 4.679 4.679 4.588 0.091 RESID 83 (S): C 174.827 174.827 175.605 -0.778 RESID 83 (S): CA 57.899 57.899 58.559 -0.660 RESID 83 (S): CB 64.191 64.191 63.459 0.732 RESID 83 (S): H 9.197 9.197 8.872 0.325 RESID 84 (G): N 112.888 112.888 110.587 2.301 RESID 84 (G): C 171.888 171.888 173.622 -1.734 RESID 84 (G): CA 44.193 44.193 44.260 -0.067 RESID 84 (G): H 7.442 7.442 8.229 -0.787 RESID 85 (K): N 115.351 115.351 118.449 -3.098 RESID 85 (K): HA 3.856 3.856 4.252 -0.396 RESID 85 (K): C 179.758 179.758 178.245 1.513 RESID 85 (K): CA 56.482 56.482 55.935 0.547 RESID 85 (K): CB 33.762 33.762 32.944 0.818 RESID 85 (K): H 8.114 8.114 8.248 -0.134 RESID 86 (L): N 124.335 124.335 123.875 0.460 RESID 86 (L): HA 3.626 3.626 4.268 -0.642 RESID 86 (L): C 177.488 177.488 178.104 -0.616 RESID 86 (L): CA 58.958 58.958 57.797 1.161 RESID 86 (L): CB 42.734 42.734 42.396 0.338 RESID 86 (L): H 9.287 9.287 8.736 0.551 RESID 87 (T): N 97.035 97.035 110.109 -13.074 RESID 87 (T): HA 3.598 3.598 4.362 -0.764 RESID 87 (T): C 173.748 173.748 175.579 -1.831 RESID 87 (T): CA 61.061 61.061 64.130 -3.069 RESID 87 (T): CB 67.683 67.683 67.927 -0.244 RESID 87 (T): H 6.446 6.446 8.079 -1.633 RESID 88 (D): N 117.919 117.919 121.383 -3.464 RESID 88 (D): HA 4.592 4.592 4.585 0.007 RESID 88 (D): C 177.302 177.302 175.973 1.329 RESID 88 (D): CA 54.900 54.900 55.176 -0.276 RESID 88 (D): CB 40.967 40.967 41.229 -0.262 RESID 88 (D): H 7.095 7.095 7.654 -0.559 RESID 89 (E): N 119.162 119.162 120.519 -1.357 RESID 89 (E): HA 4.219 4.219 4.378 -0.159 RESID 89 (E): C 177.823 177.823 177.208 0.615 RESID 89 (E): CA 54.778 54.778 55.092 -0.314 RESID 89 (E): CB 30.067 30.067 29.561 0.505 RESID 89 (E): H 7.323 7.323 8.008 -0.685 RESID 90 (K): N 124.490 124.490 126.522 -2.032 RESID 90 (K): HA 3.852 3.852 3.965 -0.113 RESID 90 (K): C 178.958 178.958 178.026 0.932 RESID 90 (K): CA 59.858 59.858 59.345 0.513 RESID 90 (K): CB 32.052 32.052 32.368 -0.316 RESID 90 (K): H 8.730 8.730 8.783 -0.053 RESID 91 (E): N 117.474 117.474 118.495 -1.021 RESID 91 (E): HA 3.956 3.956 4.021 -0.065 RESID 91 (E): C 176.018 176.018 177.396 -1.378 RESID 91 (E): CA 58.373 58.373 58.455 -0.082 RESID 91 (E): CB 27.805 27.805 28.464 -0.659 RESID 91 (E): H 10.010 10.010 8.669 1.341 RESID 92 (Y): N 115.412 115.412 117.458 -2.046 RESID 92 (Y): HA 4.733 4.733 4.648 0.085 RESID 92 (Y): C 175.628 175.628 175.840 -0.212 RESID 92 (Y): CA 55.909 55.909 55.600 0.309 RESID 92 (Y): CB 38.011 38.011 38.035 -0.024 RESID 92 (Y): H 7.211 7.211 7.632 -0.421 RESID 93 (A): N 124.948 124.948 123.790 1.158 RESID 93 (A): HA 4.146 4.146 4.184 -0.038 RESID 93 (A): C 180.130 180.130 177.885 2.245 RESID 93 (A): CA 55.087 55.087 54.272 0.815 RESID 93 (A): CB 17.737 17.737 18.491 -0.754 RESID 93 (A): H 7.385 7.385 7.538 -0.153 RESID 94 (Y): N 115.280 115.280 113.889 1.391 RESID 94 (Y): HA 4.311 4.311 4.555 -0.244 RESID 94 (Y): C 175.628 175.628 175.930 -0.302 RESID 94 (Y): CA 58.639 58.639 57.374 1.265 RESID 94 (Y): CB 36.182 36.182 38.144 -1.962 RESID 94 (Y): H 8.109 8.109 7.928 0.181 RESID 95 (L): N 122.115 122.115 119.804 2.311 RESID 95 (L): HA 3.733 3.733 4.196 -0.463 RESID 95 (L): C 176.446 176.446 176.376 0.070 RESID 95 (L): CA 54.141 54.141 53.550 0.591 RESID 95 (L): CB 40.424 40.424 41.612 -1.188 RESID 95 (L): H 7.120 7.120 7.600 -0.480 RESID 96 (K): N 119.941 119.941 119.139 0.802 RESID 96 (K): HA 4.159 4.159 4.126 0.033 RESID 96 (K): C 178.995 178.995 177.905 1.090 RESID 96 (K): CA 58.352 58.352 59.298 -0.946 RESID 96 (K): CB 32.603 32.603 32.479 0.124 RESID 96 (K): H 7.409 7.409 8.035 -0.626 RESID 97 (G): N 115.022 115.022 105.133 9.889 RESID 97 (G): C 173.277 173.277 173.979 -0.702 RESID 97 (G): CA 46.001 46.001 44.529 1.472 RESID 97 (G): H 9.784 9.784 8.481 1.303 RESID 98 (V): N 122.882 122.882 118.061 4.821 RESID 98 (V): HA 4.021 4.021 4.145 -0.124 RESID 98 (V): C 174.697 174.697 175.287 -0.590 RESID 98 (V): CA 62.472 62.472 62.759 -0.287 RESID 98 (V): CB 31.691 31.691 32.399 -0.708 RESID 98 (V): H 8.173 8.173 7.388 0.785 RESID 99 (V): N 130.243 130.243 127.031 3.212 RESID 99 (V): HA 4.237 4.237 4.558 -0.321 RESID 99 (V): C 174.640 174.640 175.145 -0.505 RESID 99 (V): CA 60.758 60.758 59.263 1.495 RESID 99 (V): CB 33.149 33.149 32.498 0.651 RESID 99 (V): H 8.826 8.826 8.507 0.319 RESID 100 (P): HA 4.113 4.113 4.554 -0.441 RESID 100 (P): CA 62.026 62.026 61.950 0.076 RESID 100 (P): CB 31.150 31.150 31.813 -0.663 RESID 101 (K): N 123.142 123.142 122.302 0.840 RESID 101 (K): HA 4.182 4.182 4.188 -0.006 RESID 101 (K): C 177.693 177.693 177.799 -0.106 RESID 101 (K): CA 57.832 57.832 57.708 0.124 RESID 101 (K): CB 31.511 31.511 32.365 -0.854 RESID 101 (K): H 8.346 8.346 8.624 -0.278 RESID 102 (G): N 115.377 115.377 112.774 2.603 RESID 102 (G): C 175.739 175.739 175.572 0.167 RESID 102 (G): CA 45.333 45.333 45.846 -0.513 RESID 102 (G): H 9.344 9.344 8.918 0.426 RESID 103 (W): N 120.309 120.309 120.215 0.094 RESID 103 (W): HA 4.750 4.750 4.986 -0.236 RESID 103 (W): C 176.818 176.818 176.737 0.081 RESID 103 (W): CA 55.694 55.694 54.959 0.736 RESID 103 (W): CB 28.223 28.223 29.673 -1.450 RESID 103 (W): H 8.275 8.275 7.740 0.535 RESID 104 (E): N 125.509 125.509 121.361 4.148 RESID 104 (E): HA 4.050 4.050 4.053 -0.003 RESID 104 (E): C 178.008 178.008 178.283 -0.275 RESID 104 (E): CA 60.353 60.353 59.233 1.120 RESID 104 (E): CB 27.646 27.646 29.470 -1.824 RESID 104 (E): H 9.793 9.793 8.377 1.416 RESID 105 (G): CA 45.626 45.626 46.618 -0.992 RESID 106 (T): N 107.900 107.900 111.552 -3.652 RESID 106 (T): HA 4.286 4.286 4.249 0.037 RESID 106 (T): C 176.297 176.297 176.016 0.281 RESID 106 (T): CA 62.841 62.841 61.758 1.083 RESID 106 (T): CB 71.647 71.647 69.518 2.129 RESID 106 (T): H 7.708 7.708 7.755 -0.047 RESID 107 (G): N 110.957 110.957 111.579 -0.622 RESID 107 (G): C 173.451 173.451 174.212 -0.761 RESID 107 (G): CA 45.403 45.403 45.235 0.168 RESID 107 (G): H 8.282 8.282 7.861 0.421 RESID 108 (K): N 120.663 120.663 121.059 -0.396 RESID 108 (K): HA 4.495 4.495 4.438 0.057 RESID 108 (K): C 175.925 175.925 175.716 0.209 RESID 108 (K): CA 55.529 55.529 56.188 -0.659 RESID 108 (K): CB 34.895 34.895 33.491 1.404 RESID 108 (K): H 7.783 7.783 7.936 -0.153 RESID 109 (T): N 109.589 109.589 111.464 -1.875 RESID 109 (T): HA 4.858 4.858 4.835 0.023 RESID 109 (T): C 176.465 176.465 175.950 0.515 RESID 109 (T): CA 59.751 59.751 59.959 -0.208 RESID 109 (T): CB 72.983 72.983 72.028 0.955 RESID 109 (T): H 8.642 8.642 8.122 0.520 RESID 110 (W): N 120.044 120.044 122.143 -2.099 RESID 110 (W): HA 4.049 4.049 4.220 -0.171 RESID 110 (W): C 177.135 177.135 178.443 -1.308 RESID 110 (W): CA 61.407 61.407 61.014 0.393 RESID 110 (W): CB 29.801 29.801 28.943 0.858 RESID 110 (W): H 9.185 9.185 8.747 0.438 RESID 111 (D): N 113.992 113.992 119.190 -5.198 RESID 111 (D): HA 4.307 4.307 4.361 -0.054 RESID 111 (D): CA 56.257 56.257 57.127 -0.870 RESID 111 (D): CB 40.952 40.952 40.735 0.217 RESID 111 (D): H 8.191 8.191 8.116 0.075 RESID 112 (D): N 115.237 115.237 117.147 -1.910 RESID 112 (D): HA 4.614 4.614 4.749 -0.135 RESID 112 (D): C 176.390 176.390 175.966 0.424 RESID 112 (D): CA 54.288 54.288 53.184 1.104 RESID 112 (D): CB 42.945 42.945 41.864 1.081 RESID 112 (D): H 7.963 7.963 8.077 -0.114 RESID 113 (V): N 125.463 125.463 121.451 4.012 RESID 113 (V): HA 4.166 4.166 4.076 0.090 RESID 113 (V): C 176.328 176.328 174.935 1.393 RESID 113 (V): CA 60.893 60.893 61.149 -0.256 RESID 113 (V): CB 32.475 32.475 33.204 -0.729 RESID 113 (V): H 7.611 7.611 7.410 0.201 RESID 114 (P): HA 4.121 4.121 4.407 -0.286 RESID 114 (P): CA 63.780 63.780 63.714 0.066 RESID 114 (P): CB 31.635 31.635 32.409 -0.774 RESID 115 (G): N 104.190 104.190 104.267 -0.077 RESID 115 (G): CA 45.567 45.567 44.647 0.920 RESID 115 (G): H 6.802 6.802 7.332 -0.530 RESID 116 (L): N 121.637 121.637 115.351 6.286 RESID 116 (L): HA 4.485 4.485 5.191 -0.706 RESID 116 (L): CA 55.200 55.200 53.632 1.568 RESID 116 (L): CB 46.027 46.027 45.324 0.703 RESID 116 (L): H 8.846 8.846 8.889 -0.043 RESID 117 (G): N 111.343 111.343 105.869 5.474 RESID 117 (G): CA 44.916 44.916 45.600 -0.684 RESID 117 (G): H 8.186 8.186 8.220 -0.034 RESID 118 (G): N 109.698 109.698 112.033 -2.335 RESID 118 (G): CA 46.111 46.111 46.334 -0.223 RESID 118 (G): H 6.950 6.950 8.660 -1.710 RESID 119 (S): N 119.174 119.174 114.463 4.711 RESID 119 (S): CA 60.625 60.625 59.253 1.372 RESID 119 (S): CB 63.514 63.514 63.803 -0.289 RESID 119 (S): H 8.707 8.707 8.453 0.254 RESID 120 (T): N 110.487 110.487 110.914 -0.427 RESID 120 (T): HA 4.403 4.403 4.555 -0.152 RESID 120 (T): CA 60.078 60.078 60.888 -0.810 RESID 120 (T): CB 71.154 71.154 71.625 -0.471 RESID 120 (T): H 7.486 7.486 7.250 0.236 RESID 121 (V): N 119.656 119.656 121.531 -1.875 RESID 121 (V): HA 4.902 4.902 4.846 0.056 RESID 121 (V): CA 61.228 61.228 60.061 1.167 RESID 121 (V): CB 34.650 34.650 34.013 0.637 RESID 121 (V): H 8.019 8.019 8.752 -0.733 RESID 122 (A): N 130.711 130.711 131.731 -1.020 RESID 122 (A): HA 5.415 5.415 5.381 0.034 RESID 122 (A): CA 50.630 50.630 50.179 0.451 RESID 122 (A): CB 21.779 21.779 22.939 -1.160 RESID 122 (A): H 8.566 8.566 8.448 0.118 RESID 123 (L): N 119.768 119.768 122.917 -3.149 RESID 123 (L): HA 4.789 4.789 4.779 0.010 RESID 123 (L): C 175.144 175.144 175.210 -0.066 RESID 123 (L): CA 53.241 53.241 53.647 -0.406 RESID 123 (L): CB 47.086 47.086 46.347 0.738 RESID 123 (L): H 8.614 8.614 9.119 -0.505 RESID 124 (R): N 122.522 122.522 124.340 -1.818 RESID 124 (R): HA 4.390 4.390 5.171 -0.781 RESID 124 (R): C 175.348 175.348 176.021 -0.673 RESID 124 (R): CA 57.587 57.587 54.405 3.182 RESID 124 (R): CB 31.515 31.515 32.349 -0.834 RESID 124 (R): H 8.621 8.621 8.707 -0.086 RESID 125 (I): N 125.895 125.895 125.716 0.179 RESID 125 (I): HA 4.010 4.010 4.199 -0.189 RESID 125 (I): C 177.786 177.786 177.209 0.577 RESID 125 (I): CA 63.639 63.639 62.870 0.769 RESID 125 (I): CB 38.747 38.747 38.373 0.374 RESID 125 (I): H 8.600 8.600 8.497 0.103 RESID 126 (G): N 117.324 117.324 115.743 1.581 RESID 126 (G): C 176.688 176.688 175.201 1.487 RESID 126 (G): CA 45.499 45.499 46.681 -1.182 RESID 126 (G): H 8.772 8.772 8.956 -0.184 RESID 127 (F): N 121.787 121.787 121.624 0.163 RESID 127 (F): HA 4.537 4.537 4.469 0.068 RESID 127 (F): C 174.065 174.065 176.430 -2.365 RESID 127 (F): CA 57.652 57.652 60.835 -3.183 RESID 127 (F): CB 37.185 37.185 39.806 -2.621 RESID 127 (F): H 7.972 7.972 7.979 -0.007 RESID 128 (S): N 114.842 114.842 113.123 1.719 RESID 128 (S): HA 4.238 4.238 4.655 -0.417 RESID 128 (S): CA 64.779 64.779 59.233 5.546 RESID 128 (S): CB 63.417 63.417 61.697 1.720 RESID 128 (S): H 8.256 8.256 7.843 0.413 RESID 129 (N): N 116.238 116.238 119.143 -2.905 RESID 129 (N): HA 4.587 4.587 4.855 -0.268 RESID 129 (N): C 173.358 173.358 174.813 -1.455 RESID 129 (N): CA 53.376 53.376 52.583 0.793 RESID 129 (N): CB 38.534 38.534 40.627 -2.093 RESID 129 (N): H 8.390 8.390 8.196 0.194 RESID 130 (K): N 119.498 119.498 119.307 0.191 RESID 130 (K): HA 3.653 3.653 3.401 0.252 RESID 130 (K): C 177.507 177.507 175.958 1.549 RESID 130 (K): CA 58.823 58.823 57.370 1.453 RESID 130 (K): CB 33.582 33.582 32.017 1.565 RESID 130 (K): H 7.850 7.850 8.096 -0.246 RESID 131 (G): N 114.608 114.608 109.675 4.933 RESID 131 (G): C 175.721 175.721 174.870 0.851 RESID 131 (G): CA 44.498 44.498 45.363 -0.865 RESID 131 (G): H 7.986 7.986 8.130 -0.144 RESID 132 (K): N 123.722 123.722 119.452 4.270 RESID 132 (K): HA 4.585 4.585 4.420 0.165 RESID 132 (K): C 174.995 174.995 176.847 -1.852 RESID 132 (K): CA 53.241 53.241 54.771 -1.530 RESID 132 (K): CB 28.473 28.473 32.394 -3.921 RESID 132 (K): H 7.401 7.401 7.728 -0.327 RESID 133 (G): N 103.872 103.872 108.362 -4.490 RESID 133 (G): C 172.781 172.781 172.981 -0.200 RESID 133 (G): CA 45.445 45.445 45.885 -0.440 RESID 133 (G): H 7.515 7.515 8.313 -0.798 RESID 134 (H): N 113.790 113.790 114.027 -0.237 RESID 134 (H): HA 4.585 4.585 4.840 -0.255 RESID 134 (H): C 173.023 173.023 172.471 0.552 RESID 134 (H): CA 54.636 54.636 54.100 0.536 RESID 134 (H): CB 33.695 33.695 31.728 1.967 RESID 134 (H): H 7.259 7.259 7.424 -0.165 RESID 135 (D): N 120.750 120.750 120.248 0.502 RESID 135 (D): HA 4.930 4.930 4.683 0.247 RESID 135 (D): CA 53.658 53.658 52.881 0.777 RESID 135 (D): CB 42.585 42.585 41.116 1.469 RESID 135 (D): H 8.878 8.878 8.513 0.365 RESID 136 (A): N 132.148 132.148 121.970 10.178 RESID 136 (A): HA 4.930 4.930 4.592 0.338 RESID 136 (A): CA 51.840 51.840 51.382 0.458 RESID 136 (A): CB 21.141 21.141 18.983 2.158 RESID 136 (A): H 11.404 11.404 7.680 3.724 RESID 137 (I): N 119.097 119.097 119.064 0.033 RESID 137 (I): HA 3.954 3.954 3.876 0.078 RESID 137 (I): CA 61.378 61.378 62.564 -1.186 RESID 137 (I): CB 37.922 37.922 37.955 -0.033 RESID 137 (I): H 10.832 10.832 8.446 2.386 RESID 138 (N): N 115.194 115.194 118.708 -3.514 RESID 138 (N): HA 4.804 4.804 4.831 -0.027 RESID 138 (N): C 173.990 173.990 174.810 -0.820 RESID 138 (N): CA 54.788 54.788 52.594 2.194 RESID 138 (N): CB 43.631 43.631 40.483 3.148 RESID 138 (N): H 6.590 6.590 7.723 -1.133 RESID 139 (L): N 129.081 129.081 127.083 1.998 RESID 139 (L): HA 3.429 3.429 3.959 -0.530 RESID 139 (L): CA 59.002 59.002 58.274 0.728 RESID 139 (L): CB 44.490 44.490 42.217 2.273 RESID 139 (L): H 9.463 9.463 8.848 0.615 RESID 140 (E): N 117.664 117.664 119.710 -2.046 RESID 140 (E): HA 4.048 4.048 3.919 0.129 RESID 140 (E): CA 58.727 58.727 59.915 -1.188 RESID 140 (E): CB 28.818 28.818 28.776 0.042 RESID 140 (E): H 10.083 10.083 8.073 2.010 RESID 141 (L): N 124.566 124.566 120.891 3.675 RESID 141 (L): HA 4.029 4.029 4.009 0.020 RESID 141 (L): C 177.358 177.358 178.413 -1.055 RESID 141 (L): CA 59.178 59.178 57.694 1.484 RESID 141 (L): CB 42.310 42.310 42.075 0.235 RESID 141 (L): H 9.539 9.539 8.679 0.860 RESID 142 (H): N 116.369 116.369 119.509 -3.140 RESID 142 (H): HA 4.020 4.020 4.081 -0.061 RESID 142 (H): CA 59.686 59.686 60.113 -0.427 RESID 142 (H): CB 28.870 28.870 29.962 -1.092 RESID 142 (H): H 7.484 7.484 8.791 -1.307 RESID 143 (E): N 113.398 113.398 117.189 -3.791 RESID 143 (E): HA 4.455 4.455 3.725 0.730 RESID 143 (E): CA 58.471 58.471 58.717 -0.246 RESID 143 (E): CB 28.903 28.903 29.072 -0.169 RESID 143 (E): H 9.064 9.064 8.349 0.715 RESID 144 (T): N 115.773 115.773 117.414 -1.641 RESID 144 (T): HA 3.717 3.717 3.951 -0.234 RESID 144 (T): CA 68.006 68.006 67.085 0.920 RESID 144 (T): CB 66.676 66.676 68.315 -1.639 RESID 144 (T): H 7.902 7.902 8.233 -0.331 RESID 145 (A): N 124.280 124.280 123.642 0.638 RESID 145 (A): HA 2.887 2.887 3.972 -1.085 RESID 145 (A): C 179.572 179.572 179.605 -0.033 RESID 145 (A): CA 55.402 55.402 54.869 0.533 RESID 145 (A): CB 19.833 19.833 17.992 1.841 RESID 145 (A): H 7.686 7.686 8.336 -0.650 RESID 146 (H): N 113.103 113.103 117.939 -4.836 RESID 146 (H): HA 4.597 4.597 4.223 0.374 RESID 146 (H): CA 58.239 58.239 57.844 0.395 RESID 146 (H): CB 28.597 28.597 28.883 -0.286 RESID 146 (H): H 7.046 7.046 8.070 -1.024 RESID 147 (A): N 122.065 122.065 122.363 -0.298 RESID 147 (A): HA 4.623 4.623 4.133 0.490 RESID 147 (A): CA 54.435 54.435 55.087 -0.652 RESID 147 (A): CB 18.252 18.252 18.500 -0.248 RESID 147 (A): H 7.078 7.078 7.715 -0.637 RESID 148 (I): N 119.522 119.522 119.088 0.434 RESID 148 (I): HA 3.223 3.223 3.532 -0.309 RESID 148 (I): CA 65.890 65.890 65.706 0.184 RESID 148 (I): CB 37.750 37.750 37.524 0.226 RESID 148 (I): H 8.048 8.048 8.257 -0.209 RESID 149 (D): N 118.490 118.490 119.612 -1.122 RESID 149 (D): HA 3.791 3.791 4.103 -0.312 RESID 149 (D): C 176.744 176.744 178.726 -1.982 RESID 149 (D): CA 56.707 56.707 57.345 -0.638 RESID 149 (D): CB 41.799 41.799 40.708 1.091 RESID 149 (D): H 8.608 8.608 8.226 0.382 RESID 150 (H): N 112.270 112.270 117.186 -4.916 RESID 150 (H): HA 4.511 4.511 4.372 0.139 RESID 150 (H): C 175.981 175.981 177.720 -1.739 RESID 150 (H): CA 58.672 58.672 59.490 -0.818 RESID 150 (H): CB 30.069 30.069 30.855 -0.786 RESID 150 (H): H 7.653 7.653 7.973 -0.320 RESID 151 (I): N 115.565 115.565 119.698 -4.133 RESID 151 (I): HA 3.574 3.574 3.927 -0.353 RESID 151 (I): C 176.762 176.762 177.340 -0.578 RESID 151 (I): CA 62.559 62.559 64.677 -2.118 RESID 151 (I): CB 37.993 37.993 38.350 -0.357 RESID 151 (I): H 8.705 8.705 8.526 0.179 RESID 152 (V): N 117.023 117.023 117.904 -0.881 RESID 152 (V): HA 3.839 3.839 3.871 -0.032 RESID 152 (V): C 177.153 177.153 177.334 -0.181 RESID 152 (V): CA 64.449 64.449 65.573 -1.124 RESID 152 (V): CB 31.923 31.923 32.276 -0.353 RESID 152 (V): H 7.289 7.289 7.897 -0.608 RESID 153 (L): N 115.156 115.156 117.862 -2.706 RESID 153 (L): HA 4.458 4.458 4.362 0.096 RESID 153 (L): C 176.502 176.502 176.708 -0.206 RESID 153 (L): CA 53.239 53.239 54.931 -1.692 RESID 153 (L): CB 41.684 41.684 41.303 0.381 RESID 153 (L): H 7.547 7.547 7.604 -0.057 RESID 154 (N): N 114.633 114.633 114.677 -0.044 RESID 154 (N): HA 4.133 4.133 4.397 -0.264 RESID 154 (N): C 174.046 174.046 174.276 -0.230 RESID 154 (N): CA 54.198 54.198 53.769 0.429 RESID 154 (N): CB 38.025 38.025 36.985 1.040 RESID 154 (N): H 7.167 7.167 7.744 -0.577 RESID 155 (D): N 114.010 114.010 116.353 -2.343 RESID 155 (D): HA 3.836 3.836 4.416 -0.580 RESID 155 (D): C 177.153 177.153 176.005 1.148 RESID 155 (D): CA 54.958 54.958 55.081 -0.123 RESID 155 (D): CB 38.364 38.364 39.623 -1.260 RESID 155 (D): H 9.049 9.049 8.256 0.793 RESID 156 (I): N 123.991 123.991 121.728 2.263 RESID 156 (I): HA 4.054 4.054 3.690 0.364 RESID 156 (I): C 178.009 178.009 177.238 0.771 RESID 156 (I): CA 63.549 63.549 63.310 0.239 RESID 156 (I): CB 37.559 37.559 37.964 -0.405 RESID 156 (I): H 6.459 6.459 8.245 -1.786 RESID 157 (S): N 122.663 122.663 115.506 7.157 RESID 157 (S): HA 3.319 3.319 4.049 -0.730 RESID 157 (S): C 177.153 177.153 175.793 1.360 RESID 157 (S): CA 60.308 60.308 60.786 -0.478 RESID 157 (S): CB 60.800 60.800 62.942 -2.142 RESID 157 (S): H 9.063 9.063 7.627 1.436 RESID 158 (K): N 116.410 116.410 118.418 -2.008 RESID 158 (K): HA 4.377 4.377 4.178 0.199 RESID 158 (K): C 177.153 177.153 176.588 0.565 RESID 158 (K): CA 55.177 55.177 57.310 -2.133 RESID 158 (K): CB 32.322 32.322 32.698 -0.376 RESID 158 (K): H 7.272 7.272 7.919 -0.647 RESID 159 (S): N 116.638 116.638 116.273 0.365 RESID 159 (S): HA 4.349 4.349 4.400 -0.051 RESID 159 (S): C 174.921 174.921 175.056 -0.135 RESID 159 (S): CA 58.340 58.340 58.735 -0.395 RESID 159 (S): CB 65.902 65.902 64.125 1.777 RESID 159 (S): H 7.961 7.961 7.683 0.278 RESID 160 (A): N 125.438 125.438 129.250 -3.812 RESID 160 (A): HA 4.051 4.051 4.022 0.029 RESID 160 (A): CA 55.490 55.490 55.516 -0.026 RESID 160 (A): CB 17.891 17.891 18.409 -0.518 RESID 160 (A): H 9.104 9.104 8.816 0.288 RESID 161 (Q): N 115.908 115.908 116.851 -0.943 RESID 161 (Q): HA 4.068 4.068 4.117 -0.049 RESID 161 (Q): C 178.493 178.493 178.339 0.154 RESID 161 (Q): CA 59.003 59.003 58.404 0.599 RESID 161 (Q): CB 27.982 27.982 28.137 -0.155 RESID 161 (Q): H 8.868 8.868 8.727 0.141 RESID 162 (F): N 119.341 119.341 121.285 -1.944 RESID 162 (F): HA 3.822 3.822 4.258 -0.436 RESID 162 (F): C 176.967 176.967 177.140 -0.173 RESID 162 (F): CA 61.534 61.534 58.995 2.539 RESID 162 (F): CB 39.104 39.104 38.995 0.109 RESID 162 (F): H 7.836 7.836 7.919 -0.083 RESID 163 (K): N 119.558 119.558 121.474 -1.916 RESID 163 (K): HA 3.808 3.808 3.974 -0.166 RESID 163 (K): C 178.958 178.958 178.990 -0.032 RESID 163 (K): CA 60.893 60.893 59.508 1.385 RESID 163 (K): CB 31.421 31.421 32.248 -0.827 RESID 163 (K): H 8.566 8.566 8.116 0.450 RESID 164 (Q): N 116.718 116.718 117.874 -1.156 RESID 164 (Q): HA 4.040 4.040 4.089 -0.049 RESID 164 (Q): C 178.344 178.344 178.494 -0.150 RESID 164 (Q): CA 58.396 58.396 58.603 -0.207 RESID 164 (Q): CB 28.451 28.451 28.626 -0.175 RESID 164 (Q): H 7.521 7.521 8.155 -0.634 RESID 165 (I): N 121.324 121.324 119.155 2.169 RESID 165 (I): HA 3.343 3.343 3.819 -0.476 RESID 165 (I): C 177.730 177.730 177.371 0.359 RESID 165 (I): CA 65.350 65.350 64.434 0.915 RESID 165 (I): CB 38.083 38.083 38.327 -0.244 RESID 165 (I): H 6.880 6.880 7.365 -0.485 RESID 166 (F): N 121.586 121.586 121.798 -0.212 RESID 166 (F): HA 3.449 3.449 3.661 -0.212 RESID 166 (F): C 177.228 177.228 177.088 0.140 RESID 166 (F): CA 59.661 59.661 60.733 -1.072 RESID 166 (F): CB 38.731 38.731 38.402 0.329 RESID 166 (F): H 8.541 8.541 8.259 0.282 RESID 167 (A): N 121.948 121.948 120.186 1.762 RESID 167 (A): HA 3.555 3.555 3.685 -0.130 RESID 167 (A): C 178.623 178.623 178.311 0.312 RESID 167 (A): CA 54.428 54.428 54.663 -0.235 RESID 167 (A): CB 17.959 17.959 18.018 -0.059 RESID 167 (A): H 8.171 8.171 8.396 -0.225 RESID 168 (K): N 115.207 115.207 116.788 -1.581 RESID 168 (K): HA 4.202 4.202 4.169 0.033 RESID 168 (K): C 178.697 178.697 178.370 0.327 RESID 168 (K): CA 57.524 57.524 58.060 -0.536 RESID 168 (K): CB 34.032 34.032 33.133 0.899 RESID 168 (K): H 6.942 6.942 7.544 -0.602 RESID 169 (E): N 116.644 116.644 116.552 0.092 RESID 169 (E): HA 4.277 4.277 4.535 -0.258 RESID 169 (E): C 176.632 176.632 178.662 -2.030 RESID 169 (E): CA 57.501 57.501 57.124 0.376 RESID 169 (E): CB 31.061 31.061 30.999 0.062 RESID 169 (E): H 8.353 8.353 8.413 -0.060 RESID 170 (G): N 105.844 105.844 109.388 -3.544 RESID 170 (G): C 172.799 172.799 175.050 -2.251 RESID 170 (G): CA 45.537 45.537 46.976 -1.439 RESID 170 (G): H 7.613 7.613 8.169 -0.556 RESID 171 (R): N 114.317 114.317 118.897 -4.580 RESID 171 (R): HA 4.273 4.273 4.058 0.215 RESID 171 (R): C 179.293 179.293 177.530 1.763 RESID 171 (R): CA 55.987 55.987 57.994 -2.007 RESID 171 (R): CB 29.044 29.044 29.263 -0.219 RESID 171 (R): H 7.376 7.376 8.234 -0.858 RESID 172 (S): N 116.379 116.379 113.829 2.550 RESID 172 (S): HA 4.238 4.238 4.426 -0.188 RESID 172 (S): C 173.506 173.506 175.011 -1.505 RESID 172 (S): CA 60.784 60.784 59.408 1.376 RESID 172 (S): CB 64.029 64.029 64.019 0.010 RESID 172 (S): H 8.010 8.010 7.737 0.273 RESID 173 (L): N 121.770 121.770 120.598 1.172 RESID 173 (L): HA 4.437 4.437 4.477 -0.040 RESID 173 (L): C 177.135 177.135 177.241 -0.106 RESID 173 (L): CA 53.196 53.196 54.750 -1.554 RESID 173 (L): CB 42.945 42.945 44.008 -1.063 RESID 173 (L): H 9.088 9.088 7.685 1.403 RESID 174 (G): N 107.190 107.190 108.763 -1.573 RESID 174 (G): C 172.948 172.948 173.867 -0.919 RESID 174 (G): CA 44.128 44.128 45.084 -0.956 RESID 174 (G): H 7.469 7.469 8.221 -0.752 RESID 175 (N): N 118.367 118.367 116.365 2.002 RESID 175 (N): HA 4.470 4.470 4.562 -0.092 RESID 175 (N): CA 52.746 52.746 53.325 -0.579 RESID 175 (N): CB 37.257 37.257 38.322 -1.065 RESID 175 (N): H 8.703 8.703 8.553 0.150 RESID 176 (V): N 112.568 112.568 112.401 0.167 RESID 176 (V): HA 3.465 3.465 3.943 -0.478 RESID 176 (V): C 177.265 177.265 177.461 -0.196 RESID 176 (V): CA 66.565 66.565 64.689 1.876 RESID 176 (V): CB 31.630 31.630 31.496 0.134 RESID 176 (V): H 8.228 8.228 8.097 0.131 RESID 177 (N): N 117.588 117.588 117.271 0.317 RESID 177 (N): HA 4.678 4.678 4.528 0.150 RESID 177 (N): C 173.190 173.190 175.771 -2.581 RESID 177 (N): CA 53.826 53.826 55.399 -1.573 RESID 177 (N): CB 37.790 37.790 38.593 -0.803 RESID 177 (N): H 8.642 8.642 8.321 0.321 RESID 178 (Y): N 119.568 119.568 118.553 1.015 RESID 178 (Y): HA 4.914 4.914 4.675 0.239 RESID 178 (Y): CA 59.609 59.609 60.788 -1.179 RESID 178 (Y): CB 41.395 41.395 41.327 0.068 RESID 178 (Y): H 8.018 8.018 8.082 -0.064 RESID 179 (L): N 118.867 118.867 117.211 1.656 RESID 179 (L): HA 4.116 4.116 4.557 -0.441 RESID 179 (L): CA 57.857 57.857 56.319 1.538 RESID 179 (L): CB 41.804 41.804 41.800 0.004 RESID 179 (L): H 8.437 8.437 8.594 -0.157 RESID 180 (G): N 93.079 93.079 105.937 -12.858 RESID 180 (G): CA 45.666 45.666 46.301 -0.635 RESID 180 (G): H 6.538 6.538 7.898 -1.360 RESID 181 (V): N 116.071 116.071 119.634 -3.563 RESID 181 (V): HA 4.071 4.071 3.876 0.195 RESID 181 (V): C 175.014 175.014 175.342 -0.328 RESID 181 (V): CA 62.661 62.661 63.165 -0.504 RESID 181 (V): CB 34.392 34.392 32.698 1.694 RESID 181 (V): H 6.878 6.878 7.213 -0.335 RESID 182 (Y): N 120.167 120.167 115.945 4.222 RESID 182 (Y): HA 5.113 5.113 4.797 0.316 RESID 182 (Y): C 173.916 173.916 174.094 -0.178 RESID 182 (Y): CA 54.006 54.006 54.920 -0.914 RESID 182 (Y): CB 38.983 38.983 39.008 -0.025 RESID 182 (Y): H 7.172 7.172 7.109 0.063 RESID 183 (P): HA 3.543 3.543 4.361 -0.818 RESID 183 (P): CA 65.350 65.350 63.956 1.394 RESID 183 (P): CB 30.310 30.310 32.387 -2.077 RESID 184 (E): N 117.726 117.726 119.109 -1.383 RESID 184 (E): HA 4.168 4.168 4.127 0.041 RESID 184 (E): C 180.893 180.893 177.726 3.167 RESID 184 (E): CA 59.139 59.139 59.392 -0.253 RESID 184 (E): CB 27.376 27.376 27.610 -0.234 RESID 184 (E): H 10.713 10.713 8.948 1.765 RESID 185 (E): N 120.258 120.258 119.441 0.817 RESID 185 (E): HA 4.636 4.636 4.061 0.575 RESID 185 (E): CA 57.698 57.698 59.136 -1.438 RESID 185 (E): CB 28.284 28.284 29.208 -0.924 RESID 185 (E): H 7.568 7.568 7.609 -0.041 RESID 186 (F): N 120.489 120.489 120.876 -0.387 RESID 186 (F): HA 4.425 4.425 4.367 0.058 RESID 186 (F): C 178.754 178.754 177.369 1.385 RESID 186 (F): CA 62.837 62.837 60.451 2.386 RESID 186 (F): CB 39.254 39.254 38.823 0.431 RESID 186 (F): H 8.083 8.083 7.660 0.423 RESID 187 (F): N 119.450 119.450 122.222 -2.772 RESID 187 (F): HA 3.517 3.517 4.124 -0.607 RESID 187 (F): C 175.051 175.051 176.943 -1.892 RESID 187 (F): CA 62.817 62.817 61.439 1.378 RESID 187 (F): CB 39.434 39.434 38.628 0.806 RESID 187 (F): H 9.290 9.290 7.947 1.343 RESID 188 (A): N 120.314 120.314 120.409 -0.095 RESID 188 (A): HA 3.347 3.347 3.490 -0.143 RESID 188 (A): C 178.270 178.270 179.511 -1.241 RESID 188 (A): CA 54.429 54.429 55.007 -0.578 RESID 188 (A): CB 15.422 15.422 18.120 -2.698 RESID 188 (A): H 7.053 7.053 8.312 -1.259 RESID 189 (E): N 117.628 117.628 119.436 -1.808 RESID 189 (E): HA 4.627 4.627 4.377 0.250 RESID 189 (E): C 179.311 179.311 178.881 0.430 RESID 189 (E): CA 58.192 58.192 59.192 -1.000 RESID 189 (E): CB 30.877 30.877 29.941 0.936 RESID 189 (E): H 8.455 8.455 8.752 -0.297 RESID 190 (S): N 116.773 116.773 116.409 0.364 RESID 190 (S): HA 3.719 3.719 4.481 -0.762 RESID 190 (S): C 175.377 175.377 176.735 -1.358 RESID 190 (S): CA 63.539 63.539 62.273 1.266 RESID 190 (S): CB 61.831 61.831 62.938 -1.107 RESID 190 (S): H 8.292 8.292 8.257 0.035 RESID 191 (F): N 123.881 123.881 123.623 0.258 RESID 191 (F): HA 3.490 3.490 4.214 -0.724 RESID 191 (F): C 176.871 176.871 176.446 0.425 RESID 191 (F): CA 61.614 61.614 61.410 0.204 RESID 191 (F): CB 39.331 39.331 38.622 0.709 RESID 191 (F): H 8.204 8.204 8.640 -0.436 RESID 192 (A): N 119.956 119.956 122.608 -2.652 RESID 192 (A): HA 4.044 4.044 4.036 0.008 RESID 192 (A): C 178.902 178.902 179.443 -0.541 RESID 192 (A): CA 55.939 55.939 55.323 0.616 RESID 192 (A): CB 17.827 17.827 17.885 -0.058 RESID 192 (A): H 7.940 7.940 8.186 -0.246 RESID 193 (Y): N 116.693 116.693 118.132 -1.439 RESID 193 (Y): HA 3.742 3.742 4.176 -0.434 RESID 193 (Y): C 178.863 178.863 178.114 0.749 RESID 193 (Y): CA 61.974 61.974 62.821 -0.847 RESID 193 (Y): CB 39.254 39.254 38.278 0.976 RESID 193 (Y): H 8.768 8.768 8.473 0.295 RESID 194 (Y): N 118.118 118.118 119.776 -1.658 RESID 194 (Y): HA 3.456 3.456 4.286 -0.830 RESID 194 (Y): C 177.842 177.842 176.452 1.390 RESID 194 (Y): CA 61.927 61.927 61.464 0.463 RESID 194 (Y): CB 38.190 38.190 38.773 -0.584 RESID 194 (Y): H 8.578 8.578 8.147 0.431 RESID 195 (Y): N 110.741 110.741 114.394 -3.653 RESID 195 (Y): HA 4.285 4.285 4.390 -0.105 RESID 195 (Y): C 176.558 176.558 177.132 -0.574 RESID 195 (Y): CA 60.578 60.578 59.826 0.752 RESID 195 (Y): CB 40.563 40.563 39.636 0.927 RESID 195 (Y): H 7.407 7.407 7.895 -0.488 RESID 196 (L): N 123.204 123.204 120.257 2.947 RESID 196 (L): HA 3.936 3.936 4.048 -0.112 RESID 196 (L): C 175.572 175.572 177.271 -1.699 RESID 196 (L): CA 60.628 60.628 57.178 3.450 RESID 196 (L): CB 39.074 39.074 42.447 -3.373 RESID 196 (L): H 8.020 8.020 8.236 -0.216 RESID 197 (N): N 108.934 108.934 110.759 -1.825 RESID 197 (N): HA 4.531 4.531 4.888 -0.357 RESID 197 (N): C 174.400 174.400 174.684 -0.284 RESID 197 (N): CA 52.724 52.724 52.593 0.131 RESID 197 (N): CB 38.972 38.972 39.218 -0.246 RESID 197 (N): H 7.504 7.504 7.713 -0.209 RESID 198 (Q): N 115.806 115.806 118.220 -2.414 RESID 198 (Q): HA 4.762 4.762 4.036 0.726 RESID 198 (Q): C 177.953 177.953 177.542 0.411 RESID 198 (Q): CA 58.778 58.778 59.060 -0.282 RESID 198 (Q): CB 28.809 28.809 28.311 0.498 RESID 198 (Q): H 8.529 8.529 8.810 -0.281 RESID 199 (D): N 121.708 121.708 120.870 0.838 RESID 199 (D): HA 4.433 4.433 4.433 -0.000 RESID 199 (D): C 179.572 179.572 178.051 1.521 RESID 199 (D): CA 57.520 57.520 57.604 -0.084 RESID 199 (D): CB 40.797 40.797 40.736 0.061 RESID 199 (D): H 8.224 8.224 8.056 0.168 RESID 200 (T): N 115.219 115.219 114.407 0.812 RESID 200 (T): HA 3.934 3.934 4.094 -0.160 RESID 200 (T): CA 65.926 65.926 66.522 -0.596 RESID 200 (T): CB 69.726 69.726 68.549 1.177 RESID 200 (T): H 8.976 8.976 8.782 0.194 RESID 201 (N): N 124.674 124.674 120.627 4.047 RESID 201 (N): HA 4.007 4.007 4.592 -0.585 RESID 201 (N): C 176.632 176.632 177.460 -0.828 RESID 201 (N): CA 59.048 59.048 56.585 2.463 RESID 201 (N): CB 39.794 39.794 38.498 1.296 RESID 201 (N): H 8.195 8.195 8.293 -0.098 RESID 202 (S): N 113.621 113.621 115.716 -2.095 RESID 202 (S): HA 4.007 4.007 4.188 -0.181 RESID 202 (S): C 177.153 177.153 176.189 0.964 RESID 202 (S): CA 61.671 61.671 62.093 -0.422 RESID 202 (S): CB 62.751 62.751 63.130 -0.380 RESID 202 (S): H 8.104 8.104 8.199 -0.095 RESID 203 (K): N 123.785 123.785 123.041 0.744 RESID 203 (K): HA 4.076 4.076 4.032 0.044 RESID 203 (K): C 178.754 178.754 178.228 0.526 RESID 203 (K): CA 59.060 59.060 59.083 -0.023 RESID 203 (K): CB 31.962 31.962 32.534 -0.572 RESID 203 (K): H 8.168 8.168 7.940 0.228 RESID 204 (L): N 120.459 120.459 120.354 0.105 RESID 204 (L): HA 3.857 3.857 3.926 -0.069 RESID 204 (L): C 176.934 176.934 177.805 -0.871 RESID 204 (L): CA 58.546 58.546 56.318 2.228 RESID 204 (L): CB 41.573 41.573 40.741 0.832 RESID 204 (L): H 8.355 8.355 8.124 0.231 RESID 205 (K): N 117.936 117.936 119.637 -1.701 RESID 205 (K): HA 3.054 3.054 3.505 -0.451 RESID 205 (K): C 177.376 177.376 178.718 -1.342 RESID 205 (K): CA 59.609 59.609 59.010 0.599 RESID 205 (K): CB 32.115 32.115 31.967 0.148 RESID 205 (K): H 7.679 7.679 7.852 -0.173 RESID 206 (S): N 108.602 108.602 112.457 -3.855 RESID 206 (S): HA 4.119 4.119 4.268 -0.149 RESID 206 (S): C 175.683 175.683 175.317 0.366 RESID 206 (S): CA 60.173 60.173 60.357 -0.184 RESID 206 (S): CB 63.504 63.504 63.252 0.252 RESID 206 (S): H 7.323 7.323 7.604 -0.281 RESID 207 (A): N 121.983 121.983 121.254 0.729 RESID 207 (A): HA 4.297 4.297 4.381 -0.084 RESID 207 (A): C 178.381 178.381 177.411 0.970 RESID 207 (A): CA 54.467 54.467 53.572 0.895 RESID 207 (A): CB 20.438 20.438 20.306 0.132 RESID 207 (A): H 8.249 8.249 7.415 0.834 RESID 208 (C): N 113.484 113.484 114.986 -1.502 RESID 208 (C): HA 4.547 4.547 5.073 -0.526 RESID 208 (C): C 171.088 171.088 172.849 -1.761 RESID 208 (C): CA 55.009 55.009 56.174 -1.165 RESID 208 (C): CB 28.901 28.901 27.095 1.806 RESID 208 (C): H 8.628 8.628 8.578 0.050 RESID 209 (P): HA 4.338 4.338 4.463 -0.125 RESID 209 (P): CA 65.618 65.618 65.590 0.028 RESID 209 (P): CB 32.028 32.028 32.184 -0.156 RESID 210 (Q): N 122.597 122.597 117.985 4.612 RESID 210 (Q): HA 4.242 4.242 4.254 -0.012 RESID 210 (Q): C 180.502 180.502 179.045 1.457 RESID 210 (Q): CA 59.678 59.678 58.589 1.089 RESID 210 (Q): CB 28.811 28.811 28.096 0.715 RESID 210 (Q): H 11.292 11.292 8.747 2.545 RESID 211 (T): N 125.894 125.894 117.968 7.926 RESID 211 (T): HA 3.715 3.715 4.327 -0.612 RESID 211 (T): CA 68.906 68.906 67.532 1.374 RESID 211 (T): CB 68.001 68.001 69.121 -1.120 RESID 211 (T): H 10.185 10.185 9.155 1.030 RESID 212 (Y): N 122.353 122.353 120.846 1.507 RESID 212 (Y): HA 3.725 3.725 4.622 -0.897 RESID 212 (Y): C 177.135 177.135 178.050 -0.915 RESID 212 (Y): CA 63.414 63.414 60.317 3.097 RESID 212 (Y): CB 39.344 39.344 37.958 1.386 RESID 212 (Y): H 9.081 9.081 8.498 0.583 RESID 213 (S): N 112.623 112.623 115.618 -2.995 RESID 213 (S): HA 4.318 4.318 4.300 0.018 RESID 213 (S): C 176.260 176.260 176.506 -0.246 RESID 213 (S): CA 61.818 61.818 61.324 0.494 RESID 213 (S): CB 62.752 62.752 63.019 -0.267 RESID 213 (S): H 8.164 8.164 8.498 -0.334 RESID 214 (F): N 123.428 123.428 123.498 -0.070 RESID 214 (F): HA 4.194 4.194 4.332 -0.138 RESID 214 (F): C 178.195 178.195 176.662 1.533 RESID 214 (F): CA 61.576 61.576 61.508 0.068 RESID 214 (F): CB 39.614 39.614 39.546 0.068 RESID 214 (F): H 8.374 8.374 8.364 0.010 RESID 215 (L): N 119.958 119.958 119.656 0.302 RESID 215 (L): HA 3.683 3.683 3.791 -0.108 RESID 215 (L): C 179.981 179.981 178.682 1.299 RESID 215 (L): CA 57.697 57.697 57.948 -0.251 RESID 215 (L): CB 40.784 40.784 41.665 -0.881 RESID 215 (L): H 8.444 8.444 8.560 -0.116 RESID 216 (Q): N 121.480 121.480 118.296 3.184 RESID 216 (Q): HA 3.771 3.771 3.898 -0.127 RESID 216 (Q): C 179.051 179.051 178.047 1.004 RESID 216 (Q): CA 59.225 59.225 58.864 0.360 RESID 216 (Q): CB 29.684 29.684 28.048 1.636 RESID 216 (Q): H 8.502 8.502 8.752 -0.250 RESID 217 (N): N 116.472 116.472 119.209 -2.737 RESID 217 (N): HA 4.327 4.327 4.479 -0.152 RESID 217 (N): C 177.562 177.562 176.967 0.595 RESID 217 (N): CA 55.639 55.639 55.214 0.425 RESID 217 (N): CB 38.444 38.444 38.188 0.256 RESID 217 (N): H 8.044 8.044 7.505 0.539 RESID 218 (L): N 121.399 121.399 120.313 1.086 RESID 218 (L): HA 3.842 3.842 4.119 -0.277 RESID 218 (L): C 177.414 177.414 177.852 -0.438 RESID 218 (L): CA 56.948 56.948 56.317 0.631 RESID 218 (L): CB 42.894 42.894 41.777 1.117 RESID 218 (L): H 7.589 7.589 7.709 -0.120 RESID 219 (A): N 117.806 117.806 121.947 -4.141 RESID 219 (A): HA 3.891 3.891 4.308 -0.417 RESID 219 (A): C 176.409 176.409 178.465 -2.056 RESID 219 (A): CA 52.398 52.398 54.371 -1.973 RESID 219 (A): CB 18.638 18.638 18.984 -0.346 RESID 219 (A): H 6.789 6.789 8.388 -1.599 N HA C CA CB H RESID 30 (T): -0.985 -0.128 -0.042 -2.367 0.636 -0.466 RESID 31 (I): 0.752 -0.242 -0.400 1.301 0.594 0.241 RESID 32 (Q): 0.276 -0.173 -0.231 0.541 -0.030 -0.617 RESID 33 (Q): -0.492 0.124 0.304 -0.577 -0.550 0.173 RESID 34 (N): 1.351 -0.193 0.782 -0.218 -1.196 0.057 RESID 35 (K): 1.402 -0.200 1.071 0.640 -0.901 0.139 RESID 36 (D): 3.287 -0.052 1.885 0.476 -0.646 0.335 RESID 37 (T): 3.953 -0.340 0.227 0.519 -1.277 0.730 RESID 38 (L): -1.555 -0.028 0.445 0.114 -0.287 0.186 RESID 39 (S): 2.460 0.233 -0.441 0.536 -0.141 0.096 RESID 40 (Q): -0.780 0.220 -2.003 -2.151 0.271 -0.235 RESID 41 (I): 4.146 0.039 -0.900 1.317 2.058 0.131 RESID 42 (V): -1.985 0.112 0.167 0.355 -1.556 0.126 RESID 43 (V): 2.521 -0.094 0.455 0.447 0.772 -0.142 RESID 44 (F): -1.221 -0.430 -1.543 0.752 -1.212 -0.014 RESID 45 (P): ----- 0.238 ----- -0.930 -0.373 ----- RESID 46 (T): -0.329 0.196 1.601 -1.103 1.674 0.729 RESID 47 (G): 2.205 ----- 0.032 -0.521 ----- 0.337 RESID 48 (N): ----- 0.164 ----- -0.205 0.100 ----- RESID 49 (Y): 3.018 -0.328 -1.297 0.263 -1.454 -0.003 RESID 50 (D): -6.151 -0.105 -1.489 -1.185 -0.755 0.008 RESID 51 (K): 4.566 0.095 0.804 -0.184 0.286 0.410 RESID 52 (N): 1.153 -0.090 0.786 0.826 0.285 -0.365 RESID 53 (E): 2.131 0.169 0.342 -1.482 -1.414 0.059 RESID 54 (A): -1.277 0.063 -0.701 0.013 0.187 0.216 RESID 55 (N): -3.214 0.029 0.483 -0.596 -0.480 -0.280 RESID 56 (A): 2.186 0.045 0.492 0.367 -0.423 0.380 RESID 57 (M): 0.737 -0.051 0.366 0.228 2.085 -0.458 RESID 58 (V): -2.231 -0.225 -0.874 0.689 0.315 -0.565 RESID 59 (N): -0.855 -0.318 0.598 0.284 -0.751 -0.206 RESID 60 (R): -0.440 0.093 0.822 1.306 0.548 -0.491 RESID 61 (L): 0.026 -0.260 -1.073 0.581 0.997 -0.274 RESID 62 (A): -3.550 -0.320 -3.075 -1.315 -0.793 -0.500 RESID 63 (N): -1.291 -0.094 0.903 -0.158 0.907 -0.298 RESID 64 (I): 1.641 -1.198 -1.874 0.590 -1.027 0.191 RESID 65 (D): ----- -0.515 ----- 2.198 -1.496 -3.030 RESID 66 (G): 1.185 ----- -0.227 1.128 ----- 0.367 RESID 67 (K): -1.225 0.058 1.756 0.558 -0.270 0.649 RESID 68 (Y): -2.784 0.005 0.442 -2.105 -0.392 -0.280 RESID 69 (L): -4.298 -0.100 -0.348 -0.475 -0.083 -1.102 RESID 70 (N): -0.008 -0.083 0.620 0.086 -0.870 0.393 RESID 71 (A): -2.218 0.166 1.024 -0.092 1.052 -0.215 RESID 72 (L): 0.939 -0.121 -0.620 0.923 -0.863 -0.011 RESID 73 (K): -0.473 0.167 0.968 -0.139 -0.277 -0.187 RESID 74 (Q): 3.245 -0.284 -1.034 1.286 -0.277 0.352 RESID 75 (N): -3.008 -0.114 -1.186 0.447 1.514 -0.642 RESID 76 (N): 0.878 0.061 -0.283 0.300 -0.135 0.298 RESID 77 (L): -0.246 -0.143 0.014 -0.127 -1.122 0.119 RESID 78 (K): -2.128 0.434 ----- -2.137 -0.271 -0.344 RESID 79 (I): 0.338 -0.065 -1.098 1.516 1.985 -0.056 RESID 80 (K): -0.761 -0.071 -0.200 0.635 -0.163 -0.269 RESID 81 (L): -2.352 0.075 -0.286 -1.143 -1.112 -0.156 RESID 82 (L): 0.790 -0.124 1.824 -0.254 -1.546 0.080 RESID 83 (S): -1.134 0.091 -0.778 -0.660 0.732 0.325 RESID 84 (G): 2.301 ----- -1.734 -0.067 ----- -0.787 RESID 85 (K): -3.098 -0.396 1.513 0.547 0.818 -0.134 RESID 86 (L): 0.460 -0.642 -0.616 1.161 0.338 0.551 RESID 87 (T): -13.074 -0.764 -1.831 -3.069 -0.244 -1.633 RESID 88 (D): -3.464 0.007 1.329 -0.276 -0.262 -0.559 RESID 89 (E): -1.357 -0.159 0.615 -0.314 0.505 -0.685 RESID 90 (K): -2.032 -0.113 0.932 0.513 -0.316 -0.053 RESID 91 (E): -1.021 -0.065 -1.378 -0.082 -0.659 1.341 RESID 92 (Y): -2.046 0.085 -0.212 0.309 -0.024 -0.421 RESID 93 (A): 1.158 -0.038 2.245 0.815 -0.754 -0.153 RESID 94 (Y): 1.391 -0.244 -0.302 1.265 -1.962 0.181 RESID 95 (L): 2.311 -0.463 0.070 0.591 -1.188 -0.480 RESID 96 (K): 0.802 0.033 1.090 -0.946 0.124 -0.626 RESID 97 (G): 9.889 ----- -0.702 1.472 ----- 1.303 RESID 98 (V): 4.821 -0.124 -0.590 -0.287 -0.708 0.785 RESID 99 (V): 3.212 -0.321 -0.505 1.495 0.651 0.319 RESID 100 (P): ----- -0.441 ----- 0.076 -0.663 ----- RESID 101 (K): 0.840 -0.006 -0.106 0.124 -0.854 -0.278 RESID 102 (G): 2.603 ----- 0.167 -0.513 ----- 0.426 RESID 103 (W): 0.094 -0.236 0.081 0.736 -1.450 0.535 RESID 104 (E): 4.148 -0.003 -0.275 1.120 -1.824 1.416 RESID 105 (G): ----- ----- ----- -0.992 ----- ----- RESID 106 (T): -3.652 0.037 0.281 1.083 2.129 -0.047 RESID 107 (G): -0.622 ----- -0.761 0.168 ----- 0.421 RESID 108 (K): -0.396 0.057 0.209 -0.659 1.404 -0.153 RESID 109 (T): -1.875 0.023 0.515 -0.208 0.955 0.520 RESID 110 (W): -2.099 -0.171 -1.308 0.393 0.858 0.438 RESID 111 (D): -5.198 -0.054 ----- -0.870 0.217 0.075 RESID 112 (D): -1.910 -0.135 0.424 1.104 1.081 -0.114 RESID 113 (V): 4.012 0.090 1.393 -0.256 -0.729 0.201 RESID 114 (P): ----- -0.286 ----- 0.066 -0.774 ----- RESID 115 (G): -0.077 ----- ----- 0.920 ----- -0.530 RESID 116 (L): 6.286 -0.706 ----- 1.568 0.703 -0.043 RESID 117 (G): 5.474 ----- ----- -0.684 ----- -0.034 RESID 118 (G): -2.335 ----- ----- -0.223 ----- -1.710 RESID 119 (S): 4.711 ----- ----- 1.372 -0.289 0.254 RESID 120 (T): -0.427 -0.152 ----- -0.810 -0.471 0.236 RESID 121 (V): -1.875 0.056 ----- 1.167 0.637 -0.733 RESID 122 (A): -1.020 0.034 ----- 0.451 -1.160 0.118 RESID 123 (L): -3.149 0.010 -0.066 -0.406 0.738 -0.505 RESID 124 (R): -1.818 -0.781 -0.673 3.182 -0.834 -0.086 RESID 125 (I): 0.179 -0.189 0.577 0.769 0.374 0.103 RESID 126 (G): 1.581 ----- 1.487 -1.182 ----- -0.184 RESID 127 (F): 0.163 0.068 -2.365 -3.183 -2.621 -0.007 RESID 128 (S): 1.719 -0.417 ----- 5.546 1.720 0.413 RESID 129 (N): -2.905 -0.268 -1.455 0.793 -2.093 0.194 RESID 130 (K): 0.191 0.252 1.549 1.453 1.565 -0.246 RESID 131 (G): 4.933 ----- 0.851 -0.865 ----- -0.144 RESID 132 (K): 4.270 0.165 -1.852 -1.530 -3.921 -0.327 RESID 133 (G): -4.490 ----- -0.200 -0.440 ----- -0.798 RESID 134 (H): -0.237 -0.255 0.552 0.536 1.967 -0.165 RESID 135 (D): 0.502 0.247 ----- 0.777 1.469 0.365 RESID 136 (A): 10.178 0.338 ----- 0.458 2.158 3.724 RESID 137 (I): 0.033 0.078 ----- -1.186 -0.033 2.386 RESID 138 (N): -3.514 -0.027 -0.820 2.194 3.148 -1.133 RESID 139 (L): 1.998 -0.530 ----- 0.728 2.273 0.615 RESID 140 (E): -2.046 0.129 ----- -1.188 0.042 2.010 RESID 141 (L): 3.675 0.020 -1.055 1.484 0.235 0.860 RESID 142 (H): -3.140 -0.061 ----- -0.427 -1.092 -1.307 RESID 143 (E): -3.791 0.730 ----- -0.246 -0.169 0.715 RESID 144 (T): -1.641 -0.234 ----- 0.920 -1.639 -0.331 RESID 145 (A): 0.638 -1.085 -0.033 0.533 1.841 -0.650 RESID 146 (H): -4.836 0.374 ----- 0.395 -0.286 -1.024 RESID 147 (A): -0.298 0.490 ----- -0.652 -0.248 -0.637 RESID 148 (I): 0.434 -0.309 ----- 0.184 0.226 -0.209 RESID 149 (D): -1.122 -0.312 -1.982 -0.638 1.091 0.382 RESID 150 (H): -4.916 0.139 -1.739 -0.818 -0.786 -0.320 RESID 151 (I): -4.133 -0.353 -0.578 -2.118 -0.357 0.179 RESID 152 (V): -0.881 -0.032 -0.181 -1.124 -0.353 -0.608 RESID 153 (L): -2.706 0.096 -0.206 -1.692 0.381 -0.057 RESID 154 (N): -0.044 -0.264 -0.230 0.429 1.040 -0.577 RESID 155 (D): -2.343 -0.580 1.148 -0.123 -1.260 0.793 RESID 156 (I): 2.263 0.364 0.771 0.239 -0.405 -1.786 RESID 157 (S): 7.157 -0.730 1.360 -0.478 -2.142 1.436 RESID 158 (K): -2.008 0.199 0.565 -2.133 -0.376 -0.647 RESID 159 (S): 0.365 -0.051 -0.135 -0.395 1.777 0.278 RESID 160 (A): -3.812 0.029 ----- -0.026 -0.518 0.288 RESID 161 (Q): -0.943 -0.049 0.154 0.599 -0.155 0.141 RESID 162 (F): -1.944 -0.436 -0.173 2.539 0.109 -0.083 RESID 163 (K): -1.916 -0.166 -0.032 1.385 -0.827 0.450 RESID 164 (Q): -1.156 -0.049 -0.150 -0.207 -0.175 -0.634 RESID 165 (I): 2.169 -0.476 0.359 0.915 -0.244 -0.485 RESID 166 (F): -0.212 -0.212 0.140 -1.072 0.329 0.282 RESID 167 (A): 1.762 -0.130 0.312 -0.235 -0.059 -0.225 RESID 168 (K): -1.581 0.033 0.327 -0.536 0.899 -0.602 RESID 169 (E): 0.092 -0.258 -2.030 0.376 0.062 -0.060 RESID 170 (G): -3.544 ----- -2.251 -1.439 ----- -0.556 RESID 171 (R): -4.580 0.215 1.763 -2.007 -0.219 -0.858 RESID 172 (S): 2.550 -0.188 -1.505 1.376 0.010 0.273 RESID 173 (L): 1.172 -0.040 -0.106 -1.554 -1.063 1.403 RESID 174 (G): -1.573 ----- -0.919 -0.956 ----- -0.752 RESID 175 (N): 2.002 -0.092 ----- -0.579 -1.065 0.150 RESID 176 (V): 0.167 -0.478 -0.196 1.876 0.134 0.131 RESID 177 (N): 0.317 0.150 -2.581 -1.573 -0.803 0.321 RESID 178 (Y): 1.015 0.239 ----- -1.179 0.068 -0.064 RESID 179 (L): 1.656 -0.441 ----- 1.538 0.004 -0.157 RESID 180 (G): -12.858 ----- ----- -0.635 ----- -1.360 RESID 181 (V): -3.563 0.195 -0.328 -0.504 1.694 -0.335 RESID 182 (Y): 4.222 0.316 -0.178 -0.914 -0.025 0.063 RESID 183 (P): ----- -0.818 ----- 1.394 -2.077 ----- RESID 184 (E): -1.383 0.041 3.167 -0.253 -0.234 1.765 RESID 185 (E): 0.817 0.575 ----- -1.438 -0.924 -0.041 RESID 186 (F): -0.387 0.058 1.385 2.386 0.431 0.423 RESID 187 (F): -2.772 -0.607 -1.892 1.378 0.806 1.343 RESID 188 (A): -0.095 -0.143 -1.241 -0.578 -2.698 -1.259 RESID 189 (E): -1.808 0.250 0.430 -1.000 0.936 -0.297 RESID 190 (S): 0.364 -0.762 -1.358 1.266 -1.107 0.035 RESID 191 (F): 0.258 -0.724 0.425 0.204 0.709 -0.436 RESID 192 (A): -2.652 0.008 -0.541 0.616 -0.058 -0.246 RESID 193 (Y): -1.439 -0.434 0.749 -0.847 0.976 0.295 RESID 194 (Y): -1.658 -0.830 1.390 0.463 -0.584 0.431 RESID 195 (Y): -3.653 -0.105 -0.574 0.752 0.927 -0.488 RESID 196 (L): 2.947 -0.112 -1.699 3.450 -3.373 -0.216 RESID 197 (N): -1.825 -0.357 -0.284 0.131 -0.246 -0.209 RESID 198 (Q): -2.414 0.726 0.411 -0.282 0.498 -0.281 RESID 199 (D): 0.838 -0.000 1.521 -0.084 0.061 0.168 RESID 200 (T): 0.812 -0.160 ----- -0.596 1.177 0.194 RESID 201 (N): 4.047 -0.585 -0.828 2.463 1.296 -0.098 RESID 202 (S): -2.095 -0.181 0.964 -0.422 -0.380 -0.095 RESID 203 (K): 0.744 0.044 0.526 -0.023 -0.572 0.228 RESID 204 (L): 0.105 -0.069 -0.871 2.228 0.832 0.231 RESID 205 (K): -1.701 -0.451 -1.342 0.599 0.148 -0.173 RESID 206 (S): -3.855 -0.149 0.366 -0.184 0.252 -0.281 RESID 207 (A): 0.729 -0.084 0.970 0.895 0.132 0.834 RESID 208 (C): -1.502 -0.526 -1.761 -1.165 1.806 0.050 RESID 209 (P): ----- -0.125 ----- 0.028 -0.156 ----- RESID 210 (Q): 4.612 -0.012 1.457 1.089 0.715 2.545 RESID 211 (T): 7.926 -0.612 ----- 1.374 -1.120 1.030 RESID 212 (Y): 1.507 -0.897 -0.915 3.097 1.386 0.583 RESID 213 (S): -2.995 0.018 -0.246 0.494 -0.267 -0.334 RESID 214 (F): -0.070 -0.138 1.533 0.068 0.068 0.010 RESID 215 (L): 0.302 -0.108 1.299 -0.251 -0.881 -0.116 RESID 216 (Q): 3.184 -0.127 1.004 0.360 1.636 -0.250 RESID 217 (N): -2.737 -0.152 0.595 0.425 0.256 0.539 RESID 218 (L): 1.086 -0.277 -0.438 0.631 1.117 -0.120 RESID 219 (A): -4.141 -0.417 -2.056 -1.973 -0.346 -1.599 DATA CS_STAT_INFO N RMS: 3.058 ppm Count: 183 Average Difference: 0.190 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 205 Average Difference: 0.101 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 153 Average Difference: 0.083 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 191 Average Difference: -0.109 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 175 Average Difference: 0.045 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 184 Average Difference: -0.004 +/- 0.736 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 118.570 -2.184 RESID 29 (T): HA 4.221 4.221 4.368 -0.147 RESID 29 (T): C 176.111 176.111 176.110 0.001 RESID 29 (T): CA 64.034 64.034 66.186 -2.152 RESID 29 (T): CB 68.958 68.958 68.566 0.392 RESID 29 (T): H 8.428 8.428 8.855 -0.427 RESID 30 (T): N 116.312 116.312 119.041 -2.729 RESID 30 (T): HA 4.111 4.111 4.200 -0.089 RESID 30 (T): C 175.925 175.925 176.163 -0.238 RESID 30 (T): CA 64.324 64.324 67.162 -2.838 RESID 30 (T): CB 69.180 69.180 68.479 0.701 RESID 30 (T): H 8.171 8.171 7.824 0.347 RESID 31 (I): N 121.502 121.502 119.606 1.896 RESID 31 (I): HA 3.796 3.796 3.949 -0.153 RESID 31 (I): C 177.823 177.823 178.042 -0.219 RESID 31 (I): CA 64.297 64.297 62.640 1.657 RESID 31 (I): CB 37.118 37.118 36.259 0.859 RESID 31 (I): H 7.928 7.928 7.662 0.266 RESID 32 (Q): N 119.789 119.789 119.240 0.549 RESID 32 (Q): HA 3.868 3.868 4.041 -0.173 RESID 32 (Q): C 178.493 178.493 178.716 -0.223 RESID 32 (Q): CA 59.085 59.085 59.287 -0.202 RESID 32 (Q): CB 28.306 28.306 28.158 0.148 RESID 32 (Q): H 8.089 8.089 7.842 0.247 RESID 33 (Q): N 119.307 119.307 119.707 -0.400 RESID 33 (Q): HA 4.114 4.114 3.971 0.143 RESID 33 (Q): C 178.697 178.697 178.697 0.000 RESID 33 (Q): CA 58.895 58.895 58.959 -0.064 RESID 33 (Q): CB 28.105 28.105 28.596 -0.491 RESID 33 (Q): H 8.137 8.137 8.242 -0.105 RESID 34 (N): N 119.981 119.981 118.419 1.562 RESID 34 (N): HA 4.362 4.362 4.506 -0.144 RESID 34 (N): C 178.325 178.325 177.580 0.745 RESID 34 (N): CA 55.425 55.425 55.379 0.046 RESID 34 (N): CB 36.977 36.977 38.223 -1.246 RESID 34 (N): H 8.415 8.415 8.523 -0.108 RESID 35 (K): N 121.518 121.518 120.487 1.031 RESID 35 (K): HA 3.832 3.832 4.021 -0.189 RESID 35 (K): C 179.349 179.349 178.401 0.948 RESID 35 (K): CA 60.893 60.893 59.810 1.083 RESID 35 (K): CB 31.599 31.599 32.443 -0.844 RESID 35 (K): H 8.702 8.702 8.402 0.300 RESID 36 (D): N 122.322 122.322 118.252 4.070 RESID 36 (D): HA 4.446 4.446 4.522 -0.076 RESID 36 (D): C 180.130 180.130 178.251 1.879 RESID 36 (D): CA 57.748 57.748 57.153 0.595 RESID 36 (D): CB 39.817 39.817 40.813 -0.996 RESID 36 (D): H 8.175 8.175 7.895 0.280 RESID 37 (T): N 121.354 121.354 116.393 4.961 RESID 37 (T): HA 3.843 3.843 4.096 -0.253 RESID 37 (T): C 176.949 176.949 176.605 0.344 RESID 37 (T): CA 67.086 67.086 66.202 0.884 RESID 37 (T): CB 67.656 67.656 68.875 -1.219 RESID 37 (T): H 8.507 8.507 7.422 1.085 RESID 38 (L): N 119.940 119.940 122.708 -2.768 RESID 38 (L): HA 3.948 3.948 3.855 0.093 RESID 38 (L): C 178.790 178.790 178.252 0.538 RESID 38 (L): CA 58.147 58.147 58.121 0.026 RESID 38 (L): CB 41.414 41.414 41.464 -0.050 RESID 38 (L): H 8.688 8.688 8.396 0.292 RESID 39 (S): N 116.718 116.718 113.540 3.178 RESID 39 (S): HA 4.404 4.404 4.084 0.320 RESID 39 (S): C 175.739 175.739 175.712 0.027 RESID 39 (S): CA 61.659 61.659 61.210 0.449 RESID 39 (S): CB 62.751 62.751 63.217 -0.466 RESID 39 (S): H 8.220 8.220 8.322 -0.102 RESID 40 (Q): N 118.085 118.085 116.279 1.806 RESID 40 (Q): HA 4.420 4.420 4.279 0.141 RESID 40 (Q): C 175.776 175.776 176.862 -1.086 RESID 40 (Q): CA 55.942 55.942 56.800 -0.858 RESID 40 (Q): CB 29.351 29.351 29.297 0.054 RESID 40 (Q): H 7.492 7.492 7.740 -0.248 RESID 41 (I): N 115.794 115.794 109.273 6.521 RESID 41 (I): HA 4.332 4.332 4.505 -0.173 RESID 41 (I): C 174.455 174.455 174.638 -0.183 RESID 41 (I): CA 62.334 62.334 60.185 2.149 RESID 41 (I): CB 41.413 41.413 40.276 1.137 RESID 41 (I): H 7.520 7.520 7.741 -0.221 RESID 42 (V): N 120.293 120.293 122.790 -2.497 RESID 42 (V): HA 4.476 4.476 4.574 -0.098 RESID 42 (V): C 175.683 175.683 175.230 0.453 RESID 42 (V): CA 62.351 62.351 61.283 1.068 RESID 42 (V): CB 31.716 31.716 33.697 -1.981 RESID 42 (V): H 8.052 8.052 7.812 0.240 RESID 43 (V): N 129.863 129.863 127.826 2.037 RESID 43 (V): HA 4.146 4.146 4.288 -0.142 RESID 43 (V): C 174.995 174.995 174.380 0.615 RESID 43 (V): CA 61.044 61.044 60.896 0.148 RESID 43 (V): CB 33.869 33.869 33.885 -0.016 RESID 43 (V): H 8.865 8.865 8.952 -0.087 RESID 44 (F): N 126.292 126.292 126.844 -0.552 RESID 44 (F): HA 4.420 4.420 4.718 -0.298 RESID 44 (F): C 173.376 173.376 174.098 -0.722 RESID 44 (F): CA 56.797 56.797 55.424 1.373 RESID 44 (F): CB 37.723 37.723 38.693 -0.970 RESID 44 (F): H 8.624 8.624 8.515 0.109 RESID 45 (P): HA 4.592 4.592 4.463 0.129 RESID 45 (P): CA 62.577 62.577 62.755 -0.178 RESID 45 (P): CB 31.511 31.511 32.170 -0.659 RESID 46 (T): N 110.574 110.574 112.387 -1.813 RESID 46 (T): HA 4.366 4.366 4.360 0.006 RESID 46 (T): C 175.620 175.620 175.029 0.591 RESID 46 (T): CA 62.019 62.019 62.431 -0.411 RESID 46 (T): CB 69.784 69.784 69.289 0.495 RESID 46 (T): H 8.258 8.258 8.472 -0.214 RESID 47 (G): N 110.375 110.375 109.255 1.120 RESID 47 (G): C 173.358 173.358 172.911 0.447 RESID 47 (G): CA 44.476 44.476 45.214 -0.738 RESID 47 (G): H 8.077 8.077 7.796 0.281 RESID 48 (N): HA 4.680 4.680 4.498 0.182 RESID 48 (N): CA 53.740 53.740 54.035 -0.295 RESID 48 (N): CB 38.528 38.528 37.974 0.554 RESID 49 (Y): N 118.289 118.289 113.746 4.543 RESID 49 (Y): HA 4.698 4.698 4.842 -0.144 RESID 49 (Y): C 172.874 172.874 174.285 -1.411 RESID 49 (Y): CA 55.897 55.897 55.334 0.563 RESID 49 (Y): CB 39.307 39.307 39.918 -0.611 RESID 49 (Y): H 7.747 7.747 7.519 0.228 RESID 50 (D): N 118.670 118.670 125.669 -6.999 RESID 50 (D): HA 4.497 4.497 4.556 -0.059 RESID 50 (D): C 175.479 175.479 177.157 -1.678 RESID 50 (D): CA 53.106 53.106 54.352 -1.246 RESID 50 (D): CB 39.654 39.654 41.346 -1.692 RESID 50 (D): H 8.869 8.869 8.799 0.070 RESID 51 (K): N 128.533 128.533 124.728 3.805 RESID 51 (K): HA 3.870 3.870 3.768 0.102 RESID 51 (K): C 178.623 178.623 178.601 0.022 RESID 51 (K): CA 59.363 59.363 59.053 0.310 RESID 51 (K): CB 32.232 32.232 32.034 0.198 RESID 51 (K): H 7.997 7.997 8.527 -0.530 RESID 52 (N): N 117.129 117.129 117.264 -0.135 RESID 52 (N): HA 4.441 4.441 4.544 -0.103 RESID 52 (N): C 178.325 178.325 177.618 0.707 RESID 52 (N): CA 56.257 56.257 55.926 0.331 RESID 52 (N): CB 37.753 37.753 38.196 -0.443 RESID 52 (N): H 8.194 8.194 8.541 -0.347 RESID 53 (E): N 123.137 123.137 120.766 2.371 RESID 53 (E): HA 4.392 4.392 4.051 0.341 RESID 53 (E): C 178.437 178.437 178.624 -0.187 RESID 53 (E): CA 57.385 57.385 59.386 -2.001 RESID 53 (E): CB 28.631 28.631 29.593 -0.962 RESID 53 (E): H 8.005 8.005 7.846 0.159 RESID 54 (A): N 121.708 121.708 121.952 -0.244 RESID 54 (A): HA 4.164 4.164 4.047 0.117 RESID 54 (A): C 179.080 179.080 179.344 -0.264 RESID 54 (A): CA 55.653 55.653 55.683 -0.030 RESID 54 (A): CB 18.717 18.717 18.531 0.186 RESID 54 (A): H 8.428 8.428 7.776 0.652 RESID 55 (N): N 114.227 114.227 117.447 -3.220 RESID 55 (N): HA 4.483 4.483 4.526 -0.043 RESID 55 (N): C 177.637 177.637 177.422 0.215 RESID 55 (N): CA 55.932 55.932 56.104 -0.172 RESID 55 (N): CB 37.830 37.830 38.425 -0.595 RESID 55 (N): H 8.259 8.259 8.258 0.001 RESID 56 (A): N 124.291 124.291 122.682 1.609 RESID 56 (A): HA 4.142 4.142 4.008 0.134 RESID 56 (A): C 180.223 180.223 179.297 0.926 RESID 56 (A): CA 55.383 55.383 55.278 0.105 RESID 56 (A): CB 17.921 17.921 18.526 -0.605 RESID 56 (A): H 7.923 7.923 8.253 -0.330 RESID 57 (M): N 117.868 117.868 119.215 -1.347 RESID 57 (M): HA 4.149 4.149 4.069 0.080 RESID 57 (M): C 178.623 178.623 178.118 0.505 RESID 57 (M): CA 59.273 59.273 59.296 -0.023 RESID 57 (M): CB 34.742 34.742 32.871 1.871 RESID 57 (M): H 7.947 7.947 8.031 -0.084 RESID 58 (V): N 118.931 118.931 118.940 -0.009 RESID 58 (V): HA 3.387 3.387 3.562 -0.175 RESID 58 (V): C 177.265 177.265 178.041 -0.776 RESID 58 (V): CA 67.555 67.555 66.955 0.600 RESID 58 (V): CB 31.151 31.151 31.247 -0.096 RESID 58 (V): H 7.757 7.757 8.270 -0.513 RESID 59 (N): N 117.092 117.092 119.004 -1.912 RESID 59 (N): HA 4.215 4.215 4.498 -0.283 RESID 59 (N): C 178.139 178.139 177.306 0.833 RESID 59 (N): CA 56.197 56.197 56.184 0.012 RESID 59 (N): CB 37.813 37.813 38.614 -0.801 RESID 59 (N): H 8.290 8.290 8.638 -0.348 RESID 60 (R): N 119.679 119.679 119.559 0.120 RESID 60 (R): HA 4.103 4.103 4.235 -0.132 RESID 60 (R): C 179.734 179.734 178.350 1.384 RESID 60 (R): CA 60.789 60.789 58.363 2.426 RESID 60 (R): CB 30.898 30.898 29.749 1.149 RESID 60 (R): H 7.739 7.739 8.261 -0.522 RESID 61 (L): N 119.644 119.644 118.637 1.007 RESID 61 (L): HA 3.842 3.842 4.243 -0.401 RESID 61 (L): C 177.786 177.786 178.129 -0.343 RESID 61 (L): CA 57.799 57.799 56.293 1.506 RESID 61 (L): CB 42.585 42.585 41.766 0.819 RESID 61 (L): H 8.027 8.027 8.055 -0.028 RESID 62 (A): N 117.508 117.508 121.275 -3.767 RESID 62 (A): HA 3.775 3.775 4.077 -0.302 RESID 62 (A): C 175.981 175.981 178.816 -2.835 RESID 62 (A): CA 53.466 53.466 54.389 -0.923 RESID 62 (A): CB 17.557 17.557 18.776 -1.219 RESID 62 (A): H 7.817 7.817 7.960 -0.143 RESID 63 (N): N 114.803 114.803 116.803 -2.000 RESID 63 (N): HA 4.596 4.596 4.639 -0.043 RESID 63 (N): C 177.060 177.060 174.433 2.627 RESID 63 (N): CA 53.748 53.748 53.436 0.312 RESID 63 (N): CB 39.344 39.344 37.317 2.027 RESID 63 (N): H 7.384 7.384 7.718 -0.334 RESID 64 (I): N 119.980 119.980 119.064 0.916 RESID 64 (I): HA 2.389 2.389 3.590 -1.201 RESID 64 (I): C 173.581 173.581 175.286 -1.705 RESID 64 (I): CA 63.025 63.025 60.814 2.211 RESID 64 (I): CB 37.345 37.345 38.643 -1.298 RESID 64 (I): H 7.580 7.580 7.403 0.177 RESID 65 (D): HA 4.267 4.267 4.633 -0.366 RESID 65 (D): CA 56.260 56.260 54.057 2.203 RESID 65 (D): CB 43.035 43.035 42.746 0.289 RESID 65 (D): H 5.020 5.020 7.836 -2.816 RESID 66 (G): N 113.164 113.164 112.056 1.108 RESID 66 (G): C 175.423 175.423 175.560 -0.137 RESID 66 (G): CA 48.067 48.067 46.637 1.430 RESID 66 (G): H 9.138 9.138 8.635 0.503 RESID 67 (K): N 120.670 120.670 122.395 -1.725 RESID 67 (K): HA 3.974 3.974 3.830 0.144 RESID 67 (K): C 180.391 180.391 178.743 1.648 RESID 67 (K): CA 59.498 59.498 59.105 0.393 RESID 67 (K): CB 31.691 31.691 31.681 0.010 RESID 67 (K): H 9.108 9.108 7.501 1.607 RESID 68 (Y): N 116.278 116.278 118.437 -2.159 RESID 68 (Y): HA 4.422 4.422 4.410 0.012 RESID 68 (Y): C 178.288 178.288 178.038 0.250 RESID 68 (Y): CA 58.553 58.553 59.404 -0.851 RESID 68 (Y): CB 38.083 38.083 37.732 0.351 RESID 68 (Y): H 7.214 7.214 7.435 -0.221 RESID 69 (L): N 116.701 116.701 120.687 -3.986 RESID 69 (L): HA 3.806 3.806 3.930 -0.124 RESID 69 (L): C 178.344 178.344 178.924 -0.580 RESID 69 (L): CA 58.003 58.003 58.609 -0.607 RESID 69 (L): CB 41.414 41.414 41.214 0.200 RESID 69 (L): H 7.111 7.111 7.731 -0.620 RESID 70 (N): N 116.788 116.788 117.614 -0.826 RESID 70 (N): HA 4.221 4.221 4.330 -0.109 RESID 70 (N): C 177.432 177.432 177.627 -0.195 RESID 70 (N): CA 56.482 56.482 56.151 0.331 RESID 70 (N): CB 37.925 37.925 37.697 0.228 RESID 70 (N): H 8.900 8.900 8.701 0.199 RESID 71 (A): N 121.526 121.526 123.740 -2.214 RESID 71 (A): HA 4.234 4.234 4.236 -0.002 RESID 71 (A): C 180.837 180.837 179.612 1.225 RESID 71 (A): CA 54.952 54.952 54.746 0.206 RESID 71 (A): CB 19.362 19.362 18.798 0.564 RESID 71 (A): H 7.214 7.214 7.795 -0.581 RESID 72 (L): N 120.223 120.223 119.113 1.110 RESID 72 (L): HA 3.786 3.786 3.874 -0.088 RESID 72 (L): C 178.474 178.474 178.919 -0.445 RESID 72 (L): CA 58.426 58.426 57.739 0.688 RESID 72 (L): CB 40.610 40.610 41.456 -0.846 RESID 72 (L): H 8.165 8.165 8.301 -0.136 RESID 73 (K): N 119.642 119.642 120.176 -0.534 RESID 73 (K): HA 4.067 4.067 3.866 0.201 RESID 73 (K): C 180.651 180.651 179.445 1.206 RESID 73 (K): CA 59.408 59.408 59.782 -0.374 RESID 73 (K): CB 32.025 32.025 32.191 -0.166 RESID 73 (K): H 7.828 7.828 8.231 -0.403 RESID 74 (Q): N 120.131 120.131 117.344 2.787 RESID 74 (Q): HA 3.999 3.999 4.198 -0.199 RESID 74 (Q): C 176.688 176.688 177.710 -1.022 RESID 74 (Q): CA 58.477 58.477 58.276 0.201 RESID 74 (Q): CB 28.201 28.201 29.016 -0.815 RESID 74 (Q): H 8.422 8.422 7.950 0.472 RESID 75 (N): N 114.522 114.522 115.237 -0.715 RESID 75 (N): HA 4.568 4.568 4.810 -0.242 RESID 75 (N): C 173.190 173.190 174.345 -1.155 RESID 75 (N): CA 54.040 54.040 53.583 0.457 RESID 75 (N): CB 39.974 39.974 39.206 0.767 RESID 75 (N): H 7.323 7.323 7.704 -0.381 RESID 76 (N): N 115.310 115.310 114.852 0.458 RESID 76 (N): HA 4.378 4.378 4.261 0.117 RESID 76 (N): C 173.469 173.469 173.613 -0.144 RESID 76 (N): CA 54.302 54.302 54.040 0.262 RESID 76 (N): CB 36.823 36.823 36.861 -0.037 RESID 76 (N): H 8.114 8.114 7.764 0.350 RESID 77 (L): N 120.098 120.098 120.811 -0.713 RESID 77 (L): HA 4.237 4.237 4.424 -0.187 RESID 77 (L): C 175.721 175.721 176.236 -0.515 RESID 77 (L): CA 55.099 55.099 54.100 0.999 RESID 77 (L): CB 42.045 42.045 41.321 0.724 RESID 77 (L): H 7.592 7.592 7.732 -0.140 RESID 78 (K): N 122.536 122.536 125.504 -2.968 RESID 78 (K): HA 5.144 5.144 4.509 0.635 RESID 78 (K): CA 52.881 52.881 55.370 -2.489 RESID 78 (K): CB 33.427 33.427 33.494 -0.067 RESID 78 (K): H 8.044 8.044 8.080 -0.036 RESID 79 (I): N 122.630 122.630 123.508 -0.878 RESID 79 (I): HA 4.228 4.228 4.484 -0.257 RESID 79 (I): C 174.139 174.139 174.834 -0.695 RESID 79 (I): CA 60.255 60.255 58.776 1.479 RESID 79 (I): CB 39.561 39.561 37.033 2.528 RESID 79 (I): H 8.163 8.163 8.769 -0.606 RESID 80 (K): N 127.357 127.357 128.699 -1.342 RESID 80 (K): HA 4.471 4.471 4.531 -0.060 RESID 80 (K): C 174.530 174.530 174.675 -0.145 RESID 80 (K): CA 55.821 55.821 54.980 0.841 RESID 80 (K): CB 33.978 33.978 34.058 -0.080 RESID 80 (K): H 8.610 8.610 9.125 -0.515 RESID 81 (L): N 124.666 124.666 127.341 -2.675 RESID 81 (L): HA 5.037 5.037 4.834 0.203 RESID 81 (L): C 175.944 175.944 175.452 0.492 RESID 81 (L): CA 53.106 53.106 54.476 -1.370 RESID 81 (L): CB 41.533 41.533 42.434 -0.902 RESID 81 (L): H 8.209 8.209 8.529 -0.320 RESID 82 (L): N 120.621 120.621 118.850 1.771 RESID 82 (L): HA 4.715 4.715 4.880 -0.165 RESID 82 (L): C 177.786 177.786 176.032 1.754 RESID 82 (L): CA 53.241 53.241 53.458 -0.217 RESID 82 (L): CB 43.935 43.935 44.894 -0.959 RESID 82 (L): H 9.014 9.014 8.714 0.300 RESID 83 (S): N 115.904 115.904 114.848 1.056 RESID 83 (S): HA 4.679 4.679 4.579 0.100 RESID 83 (S): C 174.827 174.827 174.983 -0.156 RESID 83 (S): CA 57.899 57.899 58.365 -0.466 RESID 83 (S): CB 64.191 64.191 64.121 0.070 RESID 83 (S): H 9.197 9.197 8.793 0.404 RESID 84 (G): N 112.888 112.888 109.892 2.996 RESID 84 (G): C 171.888 171.888 173.379 -1.491 RESID 84 (G): CA 44.193 44.193 44.286 -0.093 RESID 84 (G): H 7.442 7.442 8.029 -0.587 RESID 85 (K): N 115.351 115.351 119.521 -4.170 RESID 85 (K): HA 3.856 3.856 4.312 -0.456 RESID 85 (K): C 179.758 179.758 178.400 1.358 RESID 85 (K): CA 56.482 56.482 55.560 0.922 RESID 85 (K): CB 33.762 33.762 32.844 0.918 RESID 85 (K): H 8.114 8.114 8.198 -0.084 RESID 86 (L): N 124.335 124.335 125.030 -0.695 RESID 86 (L): HA 3.626 3.626 4.133 -0.507 RESID 86 (L): C 177.488 177.488 178.158 -0.670 RESID 86 (L): CA 58.958 58.958 58.637 0.321 RESID 86 (L): CB 42.734 42.734 42.165 0.569 RESID 86 (L): H 9.287 9.287 9.053 0.234 RESID 87 (T): N 97.035 97.035 106.494 -9.459 RESID 87 (T): HA 3.598 3.598 4.261 -0.663 RESID 87 (T): C 173.748 173.748 175.717 -1.969 RESID 87 (T): CA 61.061 61.061 64.072 -3.011 RESID 87 (T): CB 67.683 67.683 68.262 -0.579 RESID 87 (T): H 6.446 6.446 8.064 -1.618 RESID 88 (D): N 117.919 117.919 121.058 -3.139 RESID 88 (D): HA 4.592 4.592 4.631 -0.039 RESID 88 (D): C 177.302 177.302 176.335 0.967 RESID 88 (D): CA 54.900 54.900 54.880 0.020 RESID 88 (D): CB 40.967 40.967 41.362 -0.395 RESID 88 (D): H 7.095 7.095 7.697 -0.602 RESID 89 (E): N 119.162 119.162 120.484 -1.322 RESID 89 (E): HA 4.219 4.219 4.337 -0.118 RESID 89 (E): C 177.823 177.823 177.537 0.286 RESID 89 (E): CA 54.778 54.778 55.450 -0.672 RESID 89 (E): CB 30.067 30.067 29.847 0.220 RESID 89 (E): H 7.323 7.323 7.922 -0.599 RESID 90 (K): N 124.490 124.490 126.387 -1.897 RESID 90 (K): HA 3.852 3.852 3.951 -0.099 RESID 90 (K): C 178.958 178.958 177.857 1.101 RESID 90 (K): CA 59.858 59.858 59.505 0.353 RESID 90 (K): CB 32.052 32.052 32.370 -0.318 RESID 90 (K): H 8.730 8.730 8.802 -0.072 RESID 91 (E): N 117.474 117.474 117.172 0.302 RESID 91 (E): HA 3.956 3.956 4.134 -0.178 RESID 91 (E): C 176.018 176.018 176.889 -0.871 RESID 91 (E): CA 58.373 58.373 57.725 0.648 RESID 91 (E): CB 27.805 27.805 28.757 -0.952 RESID 91 (E): H 10.010 10.010 8.433 1.577 RESID 92 (Y): N 115.412 115.412 117.848 -2.436 RESID 92 (Y): HA 4.733 4.733 4.676 0.057 RESID 92 (Y): C 175.628 175.628 176.333 -0.705 RESID 92 (Y): CA 55.909 55.909 56.296 -0.387 RESID 92 (Y): CB 38.011 38.011 38.222 -0.211 RESID 92 (Y): H 7.211 7.211 7.799 -0.588 RESID 93 (A): N 124.948 124.948 124.328 0.620 RESID 93 (A): HA 4.146 4.146 4.290 -0.144 RESID 93 (A): C 180.130 180.130 177.670 2.460 RESID 93 (A): CA 55.087 55.087 54.394 0.693 RESID 93 (A): CB 17.737 17.737 18.404 -0.667 RESID 93 (A): H 7.385 7.385 7.928 -0.543 RESID 94 (Y): N 115.280 115.280 113.459 1.821 RESID 94 (Y): HA 4.311 4.311 4.536 -0.225 RESID 94 (Y): C 175.628 175.628 175.809 -0.181 RESID 94 (Y): CA 58.639 58.639 56.383 2.256 RESID 94 (Y): CB 36.182 36.182 37.855 -1.673 RESID 94 (Y): H 8.109 8.109 7.924 0.185 RESID 95 (L): N 122.115 122.115 120.085 2.030 RESID 95 (L): HA 3.733 3.733 3.941 -0.208 RESID 95 (L): C 176.446 176.446 176.184 0.262 RESID 95 (L): CA 54.141 54.141 53.618 0.523 RESID 95 (L): CB 40.424 40.424 40.771 -0.347 RESID 95 (L): H 7.120 7.120 7.585 -0.465 RESID 96 (K): N 119.941 119.941 118.442 1.499 RESID 96 (K): HA 4.159 4.159 4.238 -0.079 RESID 96 (K): C 178.995 178.995 178.099 0.896 RESID 96 (K): CA 58.352 58.352 59.007 -0.655 RESID 96 (K): CB 32.603 32.603 32.678 -0.075 RESID 96 (K): H 7.409 7.409 7.305 0.104 RESID 97 (G): N 115.022 115.022 105.910 9.112 RESID 97 (G): C 173.277 173.277 174.495 -1.218 RESID 97 (G): CA 46.001 46.001 44.569 1.431 RESID 97 (G): H 9.784 9.784 8.500 1.284 RESID 98 (V): N 122.882 122.882 118.547 4.335 RESID 98 (V): HA 4.021 4.021 4.065 -0.044 RESID 98 (V): C 174.697 174.697 175.075 -0.378 RESID 98 (V): CA 62.472 62.472 62.799 -0.327 RESID 98 (V): CB 31.691 31.691 32.010 -0.319 RESID 98 (V): H 8.173 8.173 7.550 0.623 RESID 99 (V): N 130.243 130.243 125.952 4.291 RESID 99 (V): HA 4.237 4.237 4.494 -0.257 RESID 99 (V): C 174.640 174.640 175.125 -0.485 RESID 99 (V): CA 60.758 60.758 59.040 1.718 RESID 99 (V): CB 33.149 33.149 32.639 0.510 RESID 99 (V): H 8.826 8.826 8.339 0.487 RESID 100 (P): HA 4.113 4.113 4.483 -0.370 RESID 100 (P): CA 62.026 62.026 61.678 0.348 RESID 100 (P): CB 31.150 31.150 31.750 -0.600 RESID 101 (K): N 123.142 123.142 120.984 2.158 RESID 101 (K): HA 4.182 4.182 4.067 0.115 RESID 101 (K): C 177.693 177.693 177.863 -0.170 RESID 101 (K): CA 57.832 57.832 57.833 -0.001 RESID 101 (K): CB 31.511 31.511 31.924 -0.413 RESID 101 (K): H 8.346 8.346 8.263 0.083 RESID 102 (G): N 115.377 115.377 113.737 1.640 RESID 102 (G): C 175.739 175.739 175.519 0.220 RESID 102 (G): CA 45.333 45.333 45.646 -0.313 RESID 102 (G): H 9.344 9.344 8.921 0.423 RESID 103 (W): N 120.309 120.309 120.173 0.136 RESID 103 (W): HA 4.750 4.750 4.810 -0.060 RESID 103 (W): C 176.818 176.818 175.900 0.918 RESID 103 (W): CA 55.694 55.694 55.626 0.068 RESID 103 (W): CB 28.223 28.223 29.237 -1.014 RESID 103 (W): H 8.275 8.275 7.772 0.503 RESID 104 (E): N 125.509 125.509 119.146 6.363 RESID 104 (E): HA 4.050 4.050 4.184 -0.134 RESID 104 (E): C 178.008 178.008 177.886 0.122 RESID 104 (E): CA 60.353 60.353 58.223 2.130 RESID 104 (E): CB 27.646 27.646 29.901 -2.255 RESID 104 (E): H 9.793 9.793 8.198 1.595 RESID 105 (G): CA 45.626 45.626 45.801 -0.175 RESID 106 (T): N 107.900 107.900 117.196 -9.296 RESID 106 (T): HA 4.286 4.286 4.351 -0.065 RESID 106 (T): C 176.297 176.297 175.733 0.564 RESID 106 (T): CA 62.841 62.841 62.004 0.837 RESID 106 (T): CB 71.647 71.647 69.211 2.436 RESID 106 (T): H 7.708 7.708 7.681 0.027 RESID 107 (G): N 110.957 110.957 109.305 1.652 RESID 107 (G): C 173.451 173.451 173.943 -0.492 RESID 107 (G): CA 45.403 45.403 45.360 0.043 RESID 107 (G): H 8.282 8.282 8.456 -0.173 RESID 108 (K): N 120.663 120.663 119.840 0.823 RESID 108 (K): HA 4.495 4.495 4.916 -0.421 RESID 108 (K): C 175.925 175.925 175.409 0.516 RESID 108 (K): CA 55.529 55.529 55.133 0.396 RESID 108 (K): CB 34.895 34.895 35.612 -0.717 RESID 108 (K): H 7.783 7.783 7.447 0.336 RESID 109 (T): N 109.589 109.589 111.265 -1.676 RESID 109 (T): HA 4.858 4.858 5.050 -0.192 RESID 109 (T): C 176.465 176.465 175.839 0.626 RESID 109 (T): CA 59.751 59.751 59.648 0.103 RESID 109 (T): CB 72.983 72.983 71.698 1.285 RESID 109 (T): H 8.642 8.642 9.208 -0.566 RESID 110 (W): N 120.044 120.044 121.286 -1.242 RESID 110 (W): HA 4.049 4.049 4.347 -0.298 RESID 110 (W): C 177.135 177.135 178.485 -1.350 RESID 110 (W): CA 61.407 61.407 60.884 0.523 RESID 110 (W): CB 29.801 29.801 29.069 0.732 RESID 110 (W): H 9.185 9.185 9.169 0.016 RESID 111 (D): N 113.992 113.992 120.164 -6.172 RESID 111 (D): HA 4.307 4.307 4.412 -0.105 RESID 111 (D): CA 56.257 56.257 57.502 -1.245 RESID 111 (D): CB 40.952 40.952 40.885 0.067 RESID 111 (D): H 8.191 8.191 7.956 0.235 RESID 112 (D): N 115.237 115.237 117.469 -2.232 RESID 112 (D): HA 4.614 4.614 4.708 -0.094 RESID 112 (D): C 176.390 176.390 176.456 -0.066 RESID 112 (D): CA 54.288 54.288 54.794 -0.506 RESID 112 (D): CB 42.945 42.945 41.331 1.614 RESID 112 (D): H 7.963 7.963 8.155 -0.192 RESID 113 (V): N 125.463 125.463 122.349 3.114 RESID 113 (V): HA 4.166 4.166 4.384 -0.218 RESID 113 (V): C 176.328 176.328 174.356 1.972 RESID 113 (V): CA 60.893 60.893 60.544 0.349 RESID 113 (V): CB 32.475 32.475 33.940 -1.465 RESID 113 (V): H 7.611 7.611 7.350 0.261 RESID 114 (P): HA 4.121 4.121 4.828 -0.707 RESID 114 (P): CA 63.780 63.780 63.545 0.235 RESID 114 (P): CB 31.635 31.635 32.450 -0.815 RESID 115 (G): N 104.190 104.190 103.049 1.141 RESID 115 (G): CA 45.567 45.567 44.580 0.988 RESID 115 (G): H 6.802 6.802 7.464 -0.662 RESID 116 (L): N 121.637 121.637 116.392 5.245 RESID 116 (L): HA 4.485 4.485 5.089 -0.604 RESID 116 (L): CA 55.200 55.200 53.755 1.444 RESID 116 (L): CB 46.027 46.027 44.567 1.460 RESID 116 (L): H 8.846 8.846 8.941 -0.095 RESID 117 (G): N 111.343 111.343 105.071 6.272 RESID 117 (G): CA 44.916 44.916 44.307 0.609 RESID 117 (G): H 8.186 8.186 8.477 -0.291 RESID 118 (G): N 109.698 109.698 108.486 1.212 RESID 118 (G): CA 46.111 46.111 46.140 -0.029 RESID 118 (G): H 6.950 6.950 7.836 -0.886 RESID 119 (S): N 119.174 119.174 116.111 3.063 RESID 119 (S): CA 60.625 60.625 59.879 0.746 RESID 119 (S): CB 63.514 63.514 63.343 0.171 RESID 119 (S): H 8.707 8.707 8.437 0.270 RESID 120 (T): N 110.487 110.487 108.344 2.143 RESID 120 (T): HA 4.403 4.403 4.464 -0.061 RESID 120 (T): CA 60.078 60.078 60.419 -0.341 RESID 120 (T): CB 71.154 71.154 71.778 -0.624 RESID 120 (T): H 7.486 7.486 7.293 0.193 RESID 121 (V): N 119.656 119.656 115.448 4.208 RESID 121 (V): HA 4.902 4.902 4.975 -0.073 RESID 121 (V): CA 61.228 61.228 59.165 2.063 RESID 121 (V): CB 34.650 34.650 33.748 0.902 RESID 121 (V): H 8.019 8.019 8.311 -0.292 RESID 122 (A): N 130.711 130.711 128.348 2.363 RESID 122 (A): HA 5.415 5.415 5.528 -0.113 RESID 122 (A): CA 50.630 50.630 49.821 0.809 RESID 122 (A): CB 21.779 21.779 22.850 -1.071 RESID 122 (A): H 8.566 8.566 8.677 -0.111 RESID 123 (L): N 119.768 119.768 121.615 -1.847 RESID 123 (L): HA 4.789 4.789 4.765 0.024 RESID 123 (L): C 175.144 175.144 175.196 -0.052 RESID 123 (L): CA 53.241 53.241 53.924 -0.683 RESID 123 (L): CB 47.086 47.086 46.295 0.791 RESID 123 (L): H 8.614 8.614 9.006 -0.392 RESID 124 (R): N 122.522 122.522 124.982 -2.460 RESID 124 (R): HA 4.390 4.390 4.794 -0.404 RESID 124 (R): C 175.348 175.348 176.365 -1.017 RESID 124 (R): CA 57.587 57.587 53.384 4.203 RESID 124 (R): CB 31.515 31.515 30.400 1.115 RESID 124 (R): H 8.621 8.621 8.680 -0.059 RESID 125 (I): N 125.895 125.895 127.100 -1.205 RESID 125 (I): HA 4.010 4.010 3.797 0.213 RESID 125 (I): C 177.786 177.786 176.569 1.217 RESID 125 (I): CA 63.639 63.639 63.593 0.046 RESID 125 (I): CB 38.747 38.747 37.620 1.127 RESID 125 (I): H 8.600 8.600 8.410 0.190 RESID 126 (G): N 117.324 117.324 115.715 1.609 RESID 126 (G): C 176.688 176.688 175.458 1.230 RESID 126 (G): CA 45.499 45.499 45.627 -0.128 RESID 126 (G): H 8.772 8.772 9.094 -0.322 RESID 127 (F): N 121.787 121.787 120.792 0.995 RESID 127 (F): HA 4.537 4.537 4.839 -0.302 RESID 127 (F): C 174.065 174.065 176.510 -2.445 RESID 127 (F): CA 57.652 57.652 55.068 2.584 RESID 127 (F): CB 37.185 37.185 37.804 -0.619 RESID 127 (F): H 7.972 7.972 7.731 0.241 RESID 128 (S): N 114.842 114.842 116.293 -1.451 RESID 128 (S): HA 4.238 4.238 4.137 0.101 RESID 128 (S): CA 64.779 64.779 60.917 3.862 RESID 128 (S): CB 63.417 63.417 63.330 0.087 RESID 128 (S): H 8.256 8.256 8.608 -0.352 RESID 129 (N): N 116.238 116.238 119.150 -2.912 RESID 129 (N): HA 4.587 4.587 4.876 -0.289 RESID 129 (N): C 173.358 173.358 174.896 -1.538 RESID 129 (N): CA 53.376 53.376 51.527 1.849 RESID 129 (N): CB 38.534 38.534 40.296 -1.762 RESID 129 (N): H 8.390 8.390 8.056 0.334 RESID 130 (K): N 119.498 119.498 122.624 -3.126 RESID 130 (K): HA 3.653 3.653 3.720 -0.067 RESID 130 (K): C 177.507 177.507 177.528 -0.021 RESID 130 (K): CA 58.823 58.823 58.278 0.545 RESID 130 (K): CB 33.582 33.582 32.570 1.012 RESID 130 (K): H 7.850 7.850 8.850 -1.000 RESID 131 (G): N 114.608 114.608 114.705 -0.097 RESID 131 (G): C 175.721 175.721 175.457 0.264 RESID 131 (G): CA 44.498 44.498 45.642 -1.144 RESID 131 (G): H 7.986 7.986 8.647 -0.661 RESID 132 (K): N 123.722 123.722 122.769 0.953 RESID 132 (K): HA 4.585 4.585 4.058 0.527 RESID 132 (K): C 174.995 174.995 176.389 -1.394 RESID 132 (K): CA 53.241 53.241 54.715 -1.474 RESID 132 (K): CB 28.473 28.473 30.172 -1.699 RESID 132 (K): H 7.401 7.401 7.364 0.037 RESID 133 (G): N 103.872 103.872 108.798 -4.926 RESID 133 (G): C 172.781 172.781 173.347 -0.566 RESID 133 (G): CA 45.445 45.445 45.819 -0.374 RESID 133 (G): H 7.515 7.515 8.125 -0.610 RESID 134 (H): N 113.790 113.790 112.609 1.181 RESID 134 (H): HA 4.585 4.585 4.934 -0.349 RESID 134 (H): C 173.023 173.023 173.350 -0.327 RESID 134 (H): CA 54.636 54.636 54.129 0.507 RESID 134 (H): CB 33.695 33.695 32.406 1.289 RESID 134 (H): H 7.259 7.259 7.096 0.163 RESID 135 (D): N 120.750 120.750 119.366 1.384 RESID 135 (D): HA 4.930 4.930 4.507 0.423 RESID 135 (D): CA 53.658 53.658 54.505 -0.847 RESID 135 (D): CB 42.585 42.585 41.038 1.547 RESID 135 (D): H 8.878 8.878 8.552 0.326 RESID 136 (A): N 132.148 132.148 122.846 9.302 RESID 136 (A): HA 4.930 4.930 4.265 0.665 RESID 136 (A): CA 51.840 51.840 52.063 -0.223 RESID 136 (A): CB 21.141 21.141 19.389 1.752 RESID 136 (A): H 11.404 11.404 7.864 3.540 RESID 137 (I): N 119.097 119.097 116.178 2.919 RESID 137 (I): HA 3.954 3.954 3.881 0.073 RESID 137 (I): CA 61.378 61.378 63.704 -2.326 RESID 137 (I): CB 37.922 37.922 38.148 -0.226 RESID 137 (I): H 10.832 10.832 8.602 2.230 RESID 138 (N): N 115.194 115.194 117.061 -1.867 RESID 138 (N): HA 4.804 4.804 5.108 -0.304 RESID 138 (N): C 173.990 173.990 174.796 -0.806 RESID 138 (N): CA 54.788 54.788 52.219 2.569 RESID 138 (N): CB 43.631 43.631 41.675 1.956 RESID 138 (N): H 6.590 6.590 7.618 -1.028 RESID 139 (L): N 129.081 129.081 126.710 2.371 RESID 139 (L): HA 3.429 3.429 4.100 -0.671 RESID 139 (L): CA 59.002 59.002 57.568 1.434 RESID 139 (L): CB 44.490 44.490 42.001 2.489 RESID 139 (L): H 9.463 9.463 8.757 0.706 RESID 140 (E): N 117.664 117.664 119.884 -2.220 RESID 140 (E): HA 4.048 4.048 3.956 0.092 RESID 140 (E): CA 58.727 58.727 59.852 -1.125 RESID 140 (E): CB 28.818 28.818 29.317 -0.499 RESID 140 (E): H 10.083 10.083 8.294 1.789 RESID 141 (L): N 124.566 124.566 120.396 4.170 RESID 141 (L): HA 4.029 4.029 4.014 0.015 RESID 141 (L): C 177.358 177.358 178.453 -1.095 RESID 141 (L): CA 59.178 59.178 57.748 1.430 RESID 141 (L): CB 42.310 42.310 42.143 0.167 RESID 141 (L): H 9.539 9.539 8.882 0.657 RESID 142 (H): N 116.369 116.369 119.408 -3.039 RESID 142 (H): HA 4.020 4.020 4.100 -0.080 RESID 142 (H): CA 59.686 59.686 60.006 -0.320 RESID 142 (H): CB 28.870 28.870 29.959 -1.089 RESID 142 (H): H 7.484 7.484 8.073 -0.589 RESID 143 (E): N 113.398 113.398 117.749 -4.351 RESID 143 (E): HA 4.455 4.455 3.669 0.786 RESID 143 (E): CA 58.471 58.471 58.736 -0.265 RESID 143 (E): CB 28.903 28.903 28.976 -0.073 RESID 143 (E): H 9.064 9.064 8.403 0.661 RESID 144 (T): N 115.773 115.773 116.423 -0.650 RESID 144 (T): HA 3.717 3.717 3.933 -0.216 RESID 144 (T): CA 68.006 68.006 66.626 1.379 RESID 144 (T): CB 66.676 66.676 68.479 -1.803 RESID 144 (T): H 7.902 7.902 8.091 -0.189 RESID 145 (A): N 124.280 124.280 123.452 0.828 RESID 145 (A): HA 2.887 2.887 3.846 -0.959 RESID 145 (A): C 179.572 179.572 179.465 0.107 RESID 145 (A): CA 55.402 55.402 54.700 0.702 RESID 145 (A): CB 19.833 19.833 17.942 1.891 RESID 145 (A): H 7.686 7.686 8.238 -0.552 RESID 146 (H): N 113.103 113.103 117.357 -4.254 RESID 146 (H): HA 4.597 4.597 3.934 0.663 RESID 146 (H): CA 58.239 58.239 57.231 1.008 RESID 146 (H): CB 28.597 28.597 28.496 0.101 RESID 146 (H): H 7.046 7.046 7.894 -0.848 RESID 147 (A): N 122.065 122.065 122.304 -0.239 RESID 147 (A): HA 4.623 4.623 4.082 0.541 RESID 147 (A): CA 54.435 54.435 54.923 -0.488 RESID 147 (A): CB 18.252 18.252 18.264 -0.012 RESID 147 (A): H 7.078 7.078 7.336 -0.258 RESID 148 (I): N 119.522 119.522 119.289 0.233 RESID 148 (I): HA 3.223 3.223 3.439 -0.216 RESID 148 (I): CA 65.890 65.890 65.694 0.196 RESID 148 (I): CB 37.750 37.750 37.487 0.263 RESID 148 (I): H 8.048 8.048 7.978 0.070 RESID 149 (D): N 118.490 118.490 119.777 -1.287 RESID 149 (D): HA 3.791 3.791 3.984 -0.193 RESID 149 (D): C 176.744 176.744 178.494 -1.750 RESID 149 (D): CA 56.707 56.707 57.323 -0.616 RESID 149 (D): CB 41.799 41.799 40.643 1.156 RESID 149 (D): H 8.608 8.608 8.118 0.490 RESID 150 (H): N 112.270 112.270 116.744 -4.474 RESID 150 (H): HA 4.511 4.511 4.276 0.235 RESID 150 (H): C 175.981 175.981 177.512 -1.531 RESID 150 (H): CA 58.672 58.672 58.694 -0.021 RESID 150 (H): CB 30.069 30.069 30.451 -0.382 RESID 150 (H): H 7.653 7.653 7.813 -0.160 RESID 151 (I): N 115.565 115.565 117.901 -2.336 RESID 151 (I): HA 3.574 3.574 4.045 -0.471 RESID 151 (I): C 176.762 176.762 176.668 0.094 RESID 151 (I): CA 62.559 62.559 63.595 -1.036 RESID 151 (I): CB 37.993 37.993 38.936 -0.943 RESID 151 (I): H 8.705 8.705 8.038 0.667 RESID 152 (V): N 117.023 117.023 118.908 -1.885 RESID 152 (V): HA 3.839 3.839 3.852 -0.013 RESID 152 (V): C 177.153 177.153 177.233 -0.080 RESID 152 (V): CA 64.449 64.449 65.208 -0.759 RESID 152 (V): CB 31.923 31.923 32.158 -0.235 RESID 152 (V): H 7.289 7.289 7.857 -0.568 RESID 153 (L): N 115.156 115.156 118.682 -3.526 RESID 153 (L): HA 4.458 4.458 4.312 0.146 RESID 153 (L): C 176.502 176.502 176.562 -0.060 RESID 153 (L): CA 53.239 53.239 54.852 -1.613 RESID 153 (L): CB 41.684 41.684 41.449 0.235 RESID 153 (L): H 7.547 7.547 7.814 -0.267 RESID 154 (N): N 114.633 114.633 115.201 -0.568 RESID 154 (N): HA 4.133 4.133 4.513 -0.380 RESID 154 (N): C 174.046 174.046 174.076 -0.030 RESID 154 (N): CA 54.198 54.198 54.300 -0.102 RESID 154 (N): CB 38.025 38.025 37.126 0.899 RESID 154 (N): H 7.167 7.167 7.764 -0.597 RESID 155 (D): N 114.010 114.010 111.518 2.492 RESID 155 (D): HA 3.836 3.836 4.389 -0.553 RESID 155 (D): C 177.153 177.153 176.603 0.550 RESID 155 (D): CA 54.958 54.958 55.324 -0.366 RESID 155 (D): CB 38.364 38.364 38.995 -0.631 RESID 155 (D): H 9.049 9.049 8.586 0.463 RESID 156 (I): N 123.991 123.991 120.371 3.620 RESID 156 (I): HA 4.054 4.054 3.709 0.345 RESID 156 (I): C 178.009 178.009 176.634 1.375 RESID 156 (I): CA 63.549 63.549 62.934 0.615 RESID 156 (I): CB 37.559 37.559 37.717 -0.158 RESID 156 (I): H 6.459 6.459 7.623 -1.164 RESID 157 (S): N 122.663 122.663 115.261 7.402 RESID 157 (S): HA 3.319 3.319 2.851 0.468 RESID 157 (S): C 177.153 177.153 175.203 1.950 RESID 157 (S): CA 60.308 60.308 60.409 -0.101 RESID 157 (S): CB 60.800 60.800 62.591 -1.791 RESID 157 (S): H 9.063 9.063 7.606 1.457 RESID 158 (K): N 116.410 116.410 118.858 -2.448 RESID 158 (K): HA 4.377 4.377 4.453 -0.076 RESID 158 (K): C 177.153 177.153 176.872 0.281 RESID 158 (K): CA 55.177 55.177 55.189 -0.012 RESID 158 (K): CB 32.322 32.322 32.156 0.166 RESID 158 (K): H 7.272 7.272 7.360 -0.088 RESID 159 (S): N 116.638 116.638 116.638 0.000 RESID 159 (S): HA 4.349 4.349 4.410 -0.061 RESID 159 (S): C 174.921 174.921 175.778 -0.857 RESID 159 (S): CA 58.340 58.340 57.093 1.247 RESID 159 (S): CB 65.902 65.902 64.355 1.547 RESID 159 (S): H 7.961 7.961 7.816 0.145 RESID 160 (A): N 125.438 125.438 129.974 -4.536 RESID 160 (A): HA 4.051 4.051 4.062 -0.011 RESID 160 (A): CA 55.490 55.490 55.058 0.432 RESID 160 (A): CB 17.891 17.891 18.762 -0.871 RESID 160 (A): H 9.104 9.104 8.959 0.145 RESID 161 (Q): N 115.908 115.908 117.601 -1.693 RESID 161 (Q): HA 4.068 4.068 4.060 0.008 RESID 161 (Q): C 178.493 178.493 177.981 0.512 RESID 161 (Q): CA 59.003 59.003 58.333 0.670 RESID 161 (Q): CB 27.982 27.982 27.605 0.377 RESID 161 (Q): H 8.868 8.868 8.371 0.497 RESID 162 (F): N 119.341 119.341 123.004 -3.663 RESID 162 (F): HA 3.822 3.822 3.964 -0.142 RESID 162 (F): C 176.967 176.967 176.697 0.270 RESID 162 (F): CA 61.534 61.534 60.742 0.792 RESID 162 (F): CB 39.104 39.104 38.637 0.467 RESID 162 (F): H 7.836 7.836 8.039 -0.203 RESID 163 (K): N 119.558 119.558 119.969 -0.411 RESID 163 (K): HA 3.808 3.808 3.879 -0.071 RESID 163 (K): C 178.958 178.958 179.109 -0.151 RESID 163 (K): CA 60.893 60.893 59.806 1.087 RESID 163 (K): CB 31.421 31.421 32.307 -0.886 RESID 163 (K): H 8.566 8.566 8.358 0.208 RESID 164 (Q): N 116.718 116.718 118.882 -2.164 RESID 164 (Q): HA 4.040 4.040 4.043 -0.003 RESID 164 (Q): C 178.344 178.344 178.840 -0.496 RESID 164 (Q): CA 58.396 58.396 58.656 -0.260 RESID 164 (Q): CB 28.451 28.451 28.323 0.128 RESID 164 (Q): H 7.521 7.521 8.247 -0.726 RESID 165 (I): N 121.324 121.324 120.551 0.773 RESID 165 (I): HA 3.343 3.343 3.605 -0.262 RESID 165 (I): C 177.730 177.730 177.389 0.341 RESID 165 (I): CA 65.350 65.350 64.976 0.374 RESID 165 (I): CB 38.083 38.083 37.939 0.144 RESID 165 (I): H 6.880 6.880 7.496 -0.616 RESID 166 (F): N 121.586 121.586 121.015 0.571 RESID 166 (F): HA 3.449 3.449 3.549 -0.100 RESID 166 (F): C 177.228 177.228 177.105 0.123 RESID 166 (F): CA 59.661 59.661 60.933 -1.272 RESID 166 (F): CB 38.731 38.731 38.367 0.364 RESID 166 (F): H 8.541 8.541 8.314 0.227 RESID 167 (A): N 121.948 121.948 120.470 1.478 RESID 167 (A): HA 3.555 3.555 3.797 -0.242 RESID 167 (A): C 178.623 178.623 178.030 0.593 RESID 167 (A): CA 54.428 54.428 54.531 -0.103 RESID 167 (A): CB 17.959 17.959 18.057 -0.098 RESID 167 (A): H 8.171 8.171 8.187 -0.016 RESID 168 (K): N 115.207 115.207 116.688 -1.481 RESID 168 (K): HA 4.202 4.202 4.119 0.083 RESID 168 (K): C 178.697 178.697 178.128 0.569 RESID 168 (K): CA 57.524 57.524 58.361 -0.837 RESID 168 (K): CB 34.032 34.032 33.112 0.920 RESID 168 (K): H 6.942 6.942 7.491 -0.549 RESID 169 (E): N 116.644 116.644 115.913 0.731 RESID 169 (E): HA 4.277 4.277 4.478 -0.201 RESID 169 (E): C 176.632 176.632 178.515 -1.883 RESID 169 (E): CA 57.501 57.501 56.679 0.821 RESID 169 (E): CB 31.061 31.061 31.043 0.018 RESID 169 (E): H 8.353 8.353 8.318 0.035 RESID 170 (G): N 105.844 105.844 109.038 -3.194 RESID 170 (G): C 172.799 172.799 174.630 -1.831 RESID 170 (G): CA 45.537 45.537 46.550 -1.013 RESID 170 (G): H 7.613 7.613 7.720 -0.107 RESID 171 (R): N 114.317 114.317 117.155 -2.838 RESID 171 (R): HA 4.273 4.273 4.361 -0.088 RESID 171 (R): C 179.293 179.293 177.740 1.553 RESID 171 (R): CA 55.987 55.987 56.794 -0.807 RESID 171 (R): CB 29.044 29.044 29.218 -0.174 RESID 171 (R): H 7.376 7.376 7.988 -0.612 RESID 172 (S): N 116.379 116.379 117.006 -0.627 RESID 172 (S): HA 4.238 4.238 4.381 -0.143 RESID 172 (S): C 173.506 173.506 176.144 -2.638 RESID 172 (S): CA 60.784 60.784 60.241 0.543 RESID 172 (S): CB 64.029 64.029 62.908 1.121 RESID 172 (S): H 8.010 8.010 8.174 -0.164 RESID 173 (L): N 121.770 121.770 119.552 2.218 RESID 173 (L): HA 4.437 4.437 4.111 0.326 RESID 173 (L): C 177.135 177.135 177.435 -0.300 RESID 173 (L): CA 53.196 53.196 55.156 -1.960 RESID 173 (L): CB 42.945 42.945 42.039 0.905 RESID 173 (L): H 9.088 9.088 7.968 1.120 RESID 174 (G): N 107.190 107.190 105.502 1.688 RESID 174 (G): C 172.948 172.948 175.234 -2.286 RESID 174 (G): CA 44.128 44.128 45.487 -1.359 RESID 174 (G): H 7.469 7.469 7.850 -0.381 RESID 175 (N): N 118.367 118.367 119.437 -1.070 RESID 175 (N): HA 4.470 4.470 4.920 -0.450 RESID 175 (N): CA 52.746 52.746 51.358 1.388 RESID 175 (N): CB 37.257 37.257 36.874 0.383 RESID 175 (N): H 8.703 8.703 8.462 0.241 RESID 176 (V): N 112.568 112.568 117.864 -5.296 RESID 176 (V): HA 3.465 3.465 3.917 -0.452 RESID 176 (V): C 177.265 177.265 176.483 0.782 RESID 176 (V): CA 66.565 66.565 65.559 1.006 RESID 176 (V): CB 31.630 31.630 31.409 0.221 RESID 176 (V): H 8.228 8.228 7.477 0.751 RESID 177 (N): N 117.588 117.588 116.814 0.774 RESID 177 (N): HA 4.678 4.678 4.525 0.153 RESID 177 (N): C 173.190 173.190 175.812 -2.622 RESID 177 (N): CA 53.826 53.826 55.214 -1.388 RESID 177 (N): CB 37.790 37.790 38.249 -0.459 RESID 177 (N): H 8.642 8.642 8.364 0.278 RESID 178 (Y): N 119.568 119.568 118.587 0.981 RESID 178 (Y): HA 4.914 4.914 4.676 0.238 RESID 178 (Y): CA 59.609 59.609 60.474 -0.865 RESID 178 (Y): CB 41.395 41.395 41.261 0.134 RESID 178 (Y): H 8.018 8.018 7.987 0.031 RESID 179 (L): N 118.867 118.867 117.185 1.682 RESID 179 (L): HA 4.116 4.116 4.565 -0.449 RESID 179 (L): CA 57.857 57.857 56.452 1.405 RESID 179 (L): CB 41.804 41.804 42.054 -0.250 RESID 179 (L): H 8.437 8.437 8.539 -0.102 RESID 180 (G): N 93.079 93.079 105.660 -12.581 RESID 180 (G): CA 45.666 45.666 46.342 -0.676 RESID 180 (G): H 6.538 6.538 7.836 -1.298 RESID 181 (V): N 116.071 116.071 119.310 -3.239 RESID 181 (V): HA 4.071 4.071 3.997 0.074 RESID 181 (V): C 175.014 175.014 175.115 -0.101 RESID 181 (V): CA 62.661 62.661 63.219 -0.558 RESID 181 (V): CB 34.392 34.392 32.855 1.536 RESID 181 (V): H 6.878 6.878 7.407 -0.529 RESID 182 (Y): N 120.167 120.167 117.586 2.581 RESID 182 (Y): HA 5.113 5.113 4.913 0.200 RESID 182 (Y): C 173.916 173.916 173.748 0.168 RESID 182 (Y): CA 54.006 54.006 55.000 -0.994 RESID 182 (Y): CB 38.983 38.983 39.326 -0.343 RESID 182 (Y): H 7.172 7.172 7.484 -0.312 RESID 183 (P): HA 3.543 3.543 4.485 -0.942 RESID 183 (P): CA 65.350 65.350 63.955 1.395 RESID 183 (P): CB 30.310 30.310 32.834 -2.524 RESID 184 (E): N 117.726 117.726 120.779 -3.053 RESID 184 (E): HA 4.168 4.168 4.073 0.095 RESID 184 (E): C 180.893 180.893 177.895 2.998 RESID 184 (E): CA 59.139 59.139 59.200 -0.061 RESID 184 (E): CB 27.376 27.376 27.646 -0.270 RESID 184 (E): H 10.713 10.713 8.681 2.032 RESID 185 (E): N 120.258 120.258 120.941 -0.683 RESID 185 (E): HA 4.636 4.636 4.226 0.410 RESID 185 (E): CA 57.698 57.698 59.741 -2.043 RESID 185 (E): CB 28.284 28.284 29.114 -0.830 RESID 185 (E): H 7.568 7.568 8.269 -0.701 RESID 186 (F): N 120.489 120.489 120.148 0.341 RESID 186 (F): HA 4.425 4.425 4.385 0.040 RESID 186 (F): C 178.754 178.754 177.348 1.406 RESID 186 (F): CA 62.837 62.837 61.491 1.346 RESID 186 (F): CB 39.254 39.254 39.217 0.037 RESID 186 (F): H 8.083 8.083 7.730 0.353 RESID 187 (F): N 119.450 119.450 121.013 -1.563 RESID 187 (F): HA 3.517 3.517 4.034 -0.517 RESID 187 (F): C 175.051 175.051 176.767 -1.716 RESID 187 (F): CA 62.817 62.817 61.495 1.322 RESID 187 (F): CB 39.434 39.434 38.892 0.542 RESID 187 (F): H 9.290 9.290 7.896 1.394 RESID 188 (A): N 120.314 120.314 121.198 -0.884 RESID 188 (A): HA 3.347 3.347 3.612 -0.265 RESID 188 (A): C 178.270 178.270 179.385 -1.115 RESID 188 (A): CA 54.429 54.429 55.204 -0.775 RESID 188 (A): CB 15.422 15.422 17.988 -2.566 RESID 188 (A): H 7.053 7.053 8.806 -1.753 RESID 189 (E): N 117.628 117.628 119.778 -2.150 RESID 189 (E): HA 4.627 4.627 4.312 0.315 RESID 189 (E): C 179.311 179.311 178.968 0.343 RESID 189 (E): CA 58.192 58.192 59.559 -1.367 RESID 189 (E): CB 30.877 30.877 29.851 1.026 RESID 189 (E): H 8.455 8.455 8.596 -0.141 RESID 190 (S): N 116.773 116.773 116.788 -0.015 RESID 190 (S): HA 3.719 3.719 4.087 -0.368 RESID 190 (S): C 175.377 175.377 176.516 -1.139 RESID 190 (S): CA 63.539 63.539 62.636 0.903 RESID 190 (S): CB 61.831 61.831 62.791 -0.960 RESID 190 (S): H 8.292 8.292 8.109 0.183 RESID 191 (F): N 123.881 123.881 121.926 1.955 RESID 191 (F): HA 3.490 3.490 4.051 -0.561 RESID 191 (F): C 176.871 176.871 176.548 0.323 RESID 191 (F): CA 61.614 61.614 60.823 0.791 RESID 191 (F): CB 39.331 39.331 38.709 0.622 RESID 191 (F): H 8.204 8.204 8.367 -0.163 RESID 192 (A): N 119.956 119.956 122.796 -2.840 RESID 192 (A): HA 4.044 4.044 4.029 0.015 RESID 192 (A): C 178.902 178.902 179.387 -0.485 RESID 192 (A): CA 55.939 55.939 55.344 0.595 RESID 192 (A): CB 17.827 17.827 17.867 -0.040 RESID 192 (A): H 7.940 7.940 8.368 -0.428 RESID 193 (Y): N 116.693 116.693 118.449 -1.756 RESID 193 (Y): HA 3.742 3.742 4.136 -0.394 RESID 193 (Y): C 178.863 178.863 178.092 0.771 RESID 193 (Y): CA 61.974 61.974 62.743 -0.769 RESID 193 (Y): CB 39.254 39.254 38.181 1.073 RESID 193 (Y): H 8.768 8.768 8.753 0.015 RESID 194 (Y): N 118.118 118.118 119.671 -1.553 RESID 194 (Y): HA 3.456 3.456 4.089 -0.633 RESID 194 (Y): C 177.842 177.842 176.422 1.420 RESID 194 (Y): CA 61.927 61.927 61.528 0.399 RESID 194 (Y): CB 38.190 38.190 38.732 -0.542 RESID 194 (Y): H 8.578 8.578 8.171 0.407 RESID 195 (Y): N 110.741 110.741 114.029 -3.288 RESID 195 (Y): HA 4.285 4.285 4.505 -0.220 RESID 195 (Y): C 176.558 176.558 176.330 0.228 RESID 195 (Y): CA 60.578 60.578 59.383 1.195 RESID 195 (Y): CB 40.563 40.563 39.160 1.403 RESID 195 (Y): H 7.407 7.407 7.860 -0.453 RESID 196 (L): N 123.204 123.204 120.338 2.866 RESID 196 (L): HA 3.936 3.936 4.241 -0.305 RESID 196 (L): C 175.572 175.572 176.212 -0.640 RESID 196 (L): CA 60.628 60.628 55.930 4.698 RESID 196 (L): CB 39.074 39.074 43.222 -4.148 RESID 196 (L): H 8.020 8.020 8.278 -0.258 RESID 197 (N): N 108.934 108.934 113.664 -4.730 RESID 197 (N): HA 4.531 4.531 4.980 -0.449 RESID 197 (N): C 174.400 174.400 174.890 -0.490 RESID 197 (N): CA 52.724 52.724 52.401 0.323 RESID 197 (N): CB 38.972 38.972 40.874 -1.902 RESID 197 (N): H 7.504 7.504 7.667 -0.163 RESID 198 (Q): N 115.806 115.806 120.857 -5.051 RESID 198 (Q): HA 4.762 4.762 4.012 0.750 RESID 198 (Q): C 177.953 177.953 177.720 0.233 RESID 198 (Q): CA 58.778 58.778 59.680 -0.902 RESID 198 (Q): CB 28.809 28.809 28.451 0.358 RESID 198 (Q): H 8.529 8.529 8.899 -0.370 RESID 199 (D): N 121.708 121.708 117.814 3.894 RESID 199 (D): HA 4.433 4.433 4.422 0.011 RESID 199 (D): C 179.572 179.572 177.788 1.784 RESID 199 (D): CA 57.520 57.520 57.934 -0.413 RESID 199 (D): CB 40.797 40.797 40.171 0.626 RESID 199 (D): H 8.224 8.224 8.731 -0.507 RESID 200 (T): N 115.219 115.219 111.094 4.125 RESID 200 (T): HA 3.934 3.934 4.261 -0.327 RESID 200 (T): CA 65.926 65.926 65.804 0.122 RESID 200 (T): CB 69.726 69.726 68.184 1.542 RESID 200 (T): H 8.976 8.976 7.991 0.985 RESID 201 (N): N 124.674 124.674 121.248 3.426 RESID 201 (N): HA 4.007 4.007 4.573 -0.566 RESID 201 (N): C 176.632 176.632 177.284 -0.652 RESID 201 (N): CA 59.048 59.048 56.382 2.666 RESID 201 (N): CB 39.794 39.794 37.266 2.528 RESID 201 (N): H 8.195 8.195 8.352 -0.157 RESID 202 (S): N 113.621 113.621 117.372 -3.751 RESID 202 (S): HA 4.007 4.007 4.061 -0.054 RESID 202 (S): C 177.153 177.153 176.359 0.794 RESID 202 (S): CA 61.671 61.671 62.518 -0.847 RESID 202 (S): CB 62.751 62.751 62.897 -0.146 RESID 202 (S): H 8.104 8.104 8.224 -0.120 RESID 203 (K): N 123.785 123.785 122.529 1.256 RESID 203 (K): HA 4.076 4.076 4.093 -0.017 RESID 203 (K): C 178.754 178.754 178.901 -0.147 RESID 203 (K): CA 59.060 59.060 58.705 0.355 RESID 203 (K): CB 31.962 31.962 32.295 -0.333 RESID 203 (K): H 8.168 8.168 7.805 0.363 RESID 204 (L): N 120.459 120.459 120.511 -0.052 RESID 204 (L): HA 3.857 3.857 3.989 -0.132 RESID 204 (L): C 176.934 176.934 178.112 -1.178 RESID 204 (L): CA 58.546 58.546 58.632 -0.085 RESID 204 (L): CB 41.573 41.573 41.943 -0.370 RESID 204 (L): H 8.355 8.355 8.718 -0.363 RESID 205 (K): N 117.936 117.936 119.388 -1.452 RESID 205 (K): HA 3.054 3.054 3.888 -0.834 RESID 205 (K): C 177.376 177.376 179.115 -1.739 RESID 205 (K): CA 59.609 59.609 59.128 0.481 RESID 205 (K): CB 32.115 32.115 31.915 0.201 RESID 205 (K): H 7.679 7.679 8.157 -0.478 RESID 206 (S): N 108.602 108.602 114.905 -6.303 RESID 206 (S): HA 4.119 4.119 4.255 -0.136 RESID 206 (S): C 175.683 175.683 176.354 -0.671 RESID 206 (S): CA 60.173 60.173 60.672 -0.499 RESID 206 (S): CB 63.504 63.504 63.401 0.103 RESID 206 (S): H 7.323 7.323 8.073 -0.750 RESID 207 (A): N 121.983 121.983 123.316 -1.333 RESID 207 (A): HA 4.297 4.297 4.136 0.161 RESID 207 (A): C 178.381 178.381 177.075 1.306 RESID 207 (A): CA 54.467 54.467 54.421 0.046 RESID 207 (A): CB 20.438 20.438 19.705 0.733 RESID 207 (A): H 8.249 8.249 8.166 0.083 RESID 208 (C): N 113.484 113.484 114.901 -1.417 RESID 208 (C): HA 4.547 4.547 5.045 -0.498 RESID 208 (C): C 171.088 171.088 173.149 -2.061 RESID 208 (C): CA 55.009 55.009 56.208 -1.199 RESID 208 (C): CB 28.901 28.901 28.900 0.001 RESID 208 (C): H 8.628 8.628 8.404 0.224 RESID 209 (P): HA 4.338 4.338 4.511 -0.173 RESID 209 (P): CA 65.618 65.618 65.685 -0.067 RESID 209 (P): CB 32.028 32.028 32.191 -0.163 RESID 210 (Q): N 122.597 122.597 118.123 4.474 RESID 210 (Q): HA 4.242 4.242 4.204 0.038 RESID 210 (Q): C 180.502 180.502 178.930 1.572 RESID 210 (Q): CA 59.678 59.678 59.099 0.579 RESID 210 (Q): CB 28.811 28.811 28.005 0.806 RESID 210 (Q): H 11.292 11.292 8.427 2.865 RESID 211 (T): N 125.894 125.894 118.754 7.140 RESID 211 (T): HA 3.715 3.715 4.189 -0.474 RESID 211 (T): CA 68.906 68.906 67.157 1.749 RESID 211 (T): CB 68.001 68.001 68.970 -0.969 RESID 211 (T): H 10.185 10.185 8.764 1.421 RESID 212 (Y): N 122.353 122.353 122.265 0.088 RESID 212 (Y): HA 3.725 3.725 4.378 -0.653 RESID 212 (Y): C 177.135 177.135 177.501 -0.366 RESID 212 (Y): CA 63.414 63.414 61.877 1.537 RESID 212 (Y): CB 39.344 39.344 38.601 0.743 RESID 212 (Y): H 9.081 9.081 8.235 0.846 RESID 213 (S): N 112.623 112.623 116.022 -3.399 RESID 213 (S): HA 4.318 4.318 4.498 -0.180 RESID 213 (S): C 176.260 176.260 176.815 -0.555 RESID 213 (S): CA 61.818 61.818 60.978 0.840 RESID 213 (S): CB 62.752 62.752 63.143 -0.391 RESID 213 (S): H 8.164 8.164 8.283 -0.119 RESID 214 (F): N 123.428 123.428 123.329 0.099 RESID 214 (F): HA 4.194 4.194 4.331 -0.137 RESID 214 (F): C 178.195 178.195 176.763 1.432 RESID 214 (F): CA 61.576 61.576 61.654 -0.078 RESID 214 (F): CB 39.614 39.614 39.473 0.141 RESID 214 (F): H 8.374 8.374 8.651 -0.277 RESID 215 (L): N 119.958 119.958 119.379 0.579 RESID 215 (L): HA 3.683 3.683 3.745 -0.062 RESID 215 (L): C 179.981 179.981 178.951 1.030 RESID 215 (L): CA 57.697 57.697 57.884 -0.187 RESID 215 (L): CB 40.784 40.784 41.385 -0.601 RESID 215 (L): H 8.444 8.444 8.598 -0.154 RESID 216 (Q): N 121.480 121.480 117.764 3.716 RESID 216 (Q): HA 3.771 3.771 3.984 -0.213 RESID 216 (Q): C 179.051 179.051 177.223 1.828 RESID 216 (Q): CA 59.225 59.225 58.903 0.322 RESID 216 (Q): CB 29.684 29.684 28.721 0.963 RESID 216 (Q): H 8.502 8.502 8.507 -0.005 RESID 217 (N): N 116.472 116.472 115.474 0.998 RESID 217 (N): HA 4.327 4.327 4.629 -0.302 RESID 217 (N): C 177.562 177.562 176.730 0.832 RESID 217 (N): CA 55.639 55.639 54.846 0.793 RESID 217 (N): CB 38.444 38.444 38.632 -0.188 RESID 217 (N): H 8.044 8.044 7.606 0.438 RESID 218 (L): N 121.399 121.399 119.668 1.731 RESID 218 (L): HA 3.842 3.842 4.314 -0.472 RESID 218 (L): C 177.414 177.414 177.785 -0.371 RESID 218 (L): CA 56.948 56.948 56.322 0.626 RESID 218 (L): CB 42.894 42.894 42.236 0.658 RESID 218 (L): H 7.589 7.589 7.492 0.097 RESID 219 (A): N 117.806 117.806 120.865 -3.059 RESID 219 (A): HA 3.891 3.891 4.578 -0.687 RESID 219 (A): C 176.409 176.409 176.449 -0.040 RESID 219 (A): CA 52.398 52.398 52.478 -0.080 RESID 219 (A): CB 18.638 18.638 18.797 -0.159 RESID 219 (A): H 6.789 6.789 7.953 -1.164 N HA C CA CB H RESID 30 (T): -2.729 -0.089 -0.238 -2.838 0.701 0.347 RESID 31 (I): 1.896 -0.153 -0.219 1.657 0.859 0.266 RESID 32 (Q): 0.549 -0.173 -0.223 -0.202 0.148 0.247 RESID 33 (Q): -0.400 0.143 0.000 -0.064 -0.491 -0.105 RESID 34 (N): 1.562 -0.144 0.745 0.046 -1.246 -0.108 RESID 35 (K): 1.031 -0.189 0.948 1.083 -0.844 0.300 RESID 36 (D): 4.070 -0.076 1.879 0.595 -0.996 0.280 RESID 37 (T): 4.961 -0.253 0.344 0.884 -1.219 1.085 RESID 38 (L): -2.768 0.093 0.538 0.026 -0.050 0.292 RESID 39 (S): 3.178 0.320 0.027 0.449 -0.466 -0.102 RESID 40 (Q): 1.806 0.141 -1.086 -0.858 0.054 -0.248 RESID 41 (I): 6.521 -0.173 -0.183 2.149 1.137 -0.221 RESID 42 (V): -2.497 -0.098 0.453 1.068 -1.981 0.240 RESID 43 (V): 2.037 -0.142 0.615 0.148 -0.016 -0.087 RESID 44 (F): -0.552 -0.298 -0.722 1.373 -0.970 0.109 RESID 45 (P): ----- 0.129 ----- -0.178 -0.659 ----- RESID 46 (T): -1.813 0.006 0.591 -0.411 0.495 -0.214 RESID 47 (G): 1.120 ----- 0.447 -0.738 ----- 0.281 RESID 48 (N): ----- 0.182 ----- -0.295 0.554 ----- RESID 49 (Y): 4.543 -0.144 -1.411 0.563 -0.611 0.228 RESID 50 (D): -6.999 -0.059 -1.678 -1.246 -1.692 0.070 RESID 51 (K): 3.805 0.102 0.022 0.310 0.198 -0.530 RESID 52 (N): -0.135 -0.103 0.707 0.331 -0.443 -0.347 RESID 53 (E): 2.371 0.341 -0.187 -2.001 -0.962 0.159 RESID 54 (A): -0.244 0.117 -0.264 -0.030 0.186 0.652 RESID 55 (N): -3.220 -0.043 0.215 -0.172 -0.595 0.001 RESID 56 (A): 1.609 0.134 0.926 0.105 -0.605 -0.330 RESID 57 (M): -1.347 0.080 0.505 -0.023 1.871 -0.084 RESID 58 (V): -0.009 -0.175 -0.776 0.600 -0.096 -0.513 RESID 59 (N): -1.912 -0.283 0.833 0.012 -0.801 -0.348 RESID 60 (R): 0.120 -0.132 1.384 2.426 1.149 -0.522 RESID 61 (L): 1.007 -0.401 -0.343 1.506 0.819 -0.028 RESID 62 (A): -3.767 -0.302 -2.835 -0.923 -1.219 -0.143 RESID 63 (N): -2.000 -0.043 2.627 0.312 2.027 -0.334 RESID 64 (I): 0.916 -1.201 -1.705 2.211 -1.298 0.177 RESID 65 (D): ----- -0.366 ----- 2.203 0.289 -2.816 RESID 66 (G): 1.108 ----- -0.137 1.430 ----- 0.503 RESID 67 (K): -1.725 0.144 1.648 0.393 0.010 1.607 RESID 68 (Y): -2.159 0.012 0.250 -0.851 0.351 -0.221 RESID 69 (L): -3.986 -0.124 -0.580 -0.607 0.200 -0.620 RESID 70 (N): -0.826 -0.109 -0.195 0.331 0.228 0.199 RESID 71 (A): -2.214 -0.002 1.225 0.206 0.564 -0.581 RESID 72 (L): 1.110 -0.088 -0.445 0.688 -0.846 -0.136 RESID 73 (K): -0.534 0.201 1.206 -0.374 -0.166 -0.403 RESID 74 (Q): 2.787 -0.199 -1.022 0.201 -0.815 0.472 RESID 75 (N): -0.715 -0.242 -1.155 0.457 0.767 -0.381 RESID 76 (N): 0.458 0.117 -0.144 0.262 -0.037 0.350 RESID 77 (L): -0.713 -0.187 -0.515 0.999 0.724 -0.140 RESID 78 (K): -2.968 0.635 ----- -2.489 -0.067 -0.036 RESID 79 (I): -0.878 -0.257 -0.695 1.479 2.528 -0.606 RESID 80 (K): -1.342 -0.060 -0.145 0.841 -0.080 -0.515 RESID 81 (L): -2.675 0.203 0.492 -1.370 -0.902 -0.320 RESID 82 (L): 1.771 -0.165 1.754 -0.217 -0.959 0.300 RESID 83 (S): 1.056 0.100 -0.156 -0.466 0.070 0.404 RESID 84 (G): 2.996 ----- -1.491 -0.093 ----- -0.587 RESID 85 (K): -4.170 -0.456 1.358 0.922 0.918 -0.084 RESID 86 (L): -0.695 -0.507 -0.670 0.321 0.569 0.234 RESID 87 (T): -9.459 -0.663 -1.969 -3.011 -0.579 -1.618 RESID 88 (D): -3.139 -0.039 0.967 0.020 -0.395 -0.602 RESID 89 (E): -1.322 -0.118 0.286 -0.672 0.220 -0.599 RESID 90 (K): -1.897 -0.099 1.101 0.353 -0.318 -0.072 RESID 91 (E): 0.302 -0.178 -0.871 0.648 -0.952 1.577 RESID 92 (Y): -2.436 0.057 -0.705 -0.387 -0.211 -0.588 RESID 93 (A): 0.620 -0.144 2.460 0.693 -0.667 -0.543 RESID 94 (Y): 1.821 -0.225 -0.181 2.256 -1.673 0.185 RESID 95 (L): 2.030 -0.208 0.262 0.523 -0.347 -0.465 RESID 96 (K): 1.499 -0.079 0.896 -0.655 -0.075 0.104 RESID 97 (G): 9.112 ----- -1.218 1.431 ----- 1.284 RESID 98 (V): 4.335 -0.044 -0.378 -0.327 -0.319 0.623 RESID 99 (V): 4.291 -0.257 -0.485 1.718 0.510 0.487 RESID 100 (P): ----- -0.370 ----- 0.348 -0.600 ----- RESID 101 (K): 2.158 0.115 -0.170 -0.001 -0.413 0.083 RESID 102 (G): 1.640 ----- 0.220 -0.313 ----- 0.423 RESID 103 (W): 0.136 -0.060 0.918 0.068 -1.014 0.503 RESID 104 (E): 6.363 -0.134 0.122 2.130 -2.255 1.595 RESID 105 (G): ----- ----- ----- -0.175 ----- ----- RESID 106 (T): -9.296 -0.065 0.564 0.837 2.436 0.027 RESID 107 (G): 1.652 ----- -0.492 0.043 ----- -0.173 RESID 108 (K): 0.823 -0.421 0.516 0.396 -0.717 0.336 RESID 109 (T): -1.676 -0.192 0.626 0.103 1.285 -0.566 RESID 110 (W): -1.242 -0.298 -1.350 0.523 0.732 0.016 RESID 111 (D): -6.172 -0.105 ----- -1.245 0.067 0.235 RESID 112 (D): -2.232 -0.094 -0.066 -0.506 1.614 -0.192 RESID 113 (V): 3.114 -0.218 1.972 0.349 -1.465 0.261 RESID 114 (P): ----- -0.707 ----- 0.235 -0.815 ----- RESID 115 (G): 1.141 ----- ----- 0.988 ----- -0.662 RESID 116 (L): 5.245 -0.604 ----- 1.444 1.460 -0.095 RESID 117 (G): 6.272 ----- ----- 0.609 ----- -0.291 RESID 118 (G): 1.212 ----- ----- -0.029 ----- -0.886 RESID 119 (S): 3.063 ----- ----- 0.746 0.171 0.270 RESID 120 (T): 2.143 -0.061 ----- -0.341 -0.624 0.193 RESID 121 (V): 4.208 -0.073 ----- 2.063 0.902 -0.292 RESID 122 (A): 2.363 -0.113 ----- 0.809 -1.071 -0.111 RESID 123 (L): -1.847 0.024 -0.052 -0.683 0.791 -0.392 RESID 124 (R): -2.460 -0.404 -1.017 4.203 1.115 -0.059 RESID 125 (I): -1.205 0.213 1.217 0.046 1.127 0.190 RESID 126 (G): 1.609 ----- 1.230 -0.128 ----- -0.322 RESID 127 (F): 0.995 -0.302 -2.445 2.584 -0.619 0.241 RESID 128 (S): -1.451 0.101 ----- 3.862 0.087 -0.352 RESID 129 (N): -2.912 -0.289 -1.538 1.849 -1.762 0.334 RESID 130 (K): -3.126 -0.067 -0.021 0.545 1.012 -1.000 RESID 131 (G): -0.097 ----- 0.264 -1.144 ----- -0.661 RESID 132 (K): 0.953 0.527 -1.394 -1.474 -1.699 0.037 RESID 133 (G): -4.926 ----- -0.566 -0.374 ----- -0.610 RESID 134 (H): 1.181 -0.349 -0.327 0.507 1.289 0.163 RESID 135 (D): 1.384 0.423 ----- -0.847 1.547 0.326 RESID 136 (A): 9.302 0.665 ----- -0.223 1.752 3.540 RESID 137 (I): 2.919 0.073 ----- -2.326 -0.226 2.230 RESID 138 (N): -1.867 -0.304 -0.806 2.569 1.956 -1.028 RESID 139 (L): 2.371 -0.671 ----- 1.434 2.489 0.706 RESID 140 (E): -2.220 0.092 ----- -1.125 -0.499 1.789 RESID 141 (L): 4.170 0.015 -1.095 1.430 0.167 0.657 RESID 142 (H): -3.039 -0.080 ----- -0.320 -1.089 -0.589 RESID 143 (E): -4.351 0.786 ----- -0.265 -0.073 0.661 RESID 144 (T): -0.650 -0.216 ----- 1.379 -1.803 -0.189 RESID 145 (A): 0.828 -0.959 0.107 0.702 1.891 -0.552 RESID 146 (H): -4.254 0.663 ----- 1.008 0.101 -0.848 RESID 147 (A): -0.239 0.541 ----- -0.488 -0.012 -0.258 RESID 148 (I): 0.233 -0.216 ----- 0.196 0.263 0.070 RESID 149 (D): -1.287 -0.193 -1.750 -0.616 1.156 0.490 RESID 150 (H): -4.474 0.235 -1.531 -0.021 -0.382 -0.160 RESID 151 (I): -2.336 -0.471 0.094 -1.036 -0.943 0.667 RESID 152 (V): -1.885 -0.013 -0.080 -0.759 -0.235 -0.568 RESID 153 (L): -3.526 0.146 -0.060 -1.613 0.235 -0.267 RESID 154 (N): -0.568 -0.380 -0.030 -0.102 0.899 -0.597 RESID 155 (D): 2.492 -0.553 0.550 -0.366 -0.631 0.463 RESID 156 (I): 3.620 0.345 1.375 0.615 -0.158 -1.164 RESID 157 (S): 7.402 0.468 1.950 -0.101 -1.791 1.457 RESID 158 (K): -2.448 -0.076 0.281 -0.012 0.166 -0.088 RESID 159 (S): 0.000 -0.061 -0.857 1.247 1.547 0.145 RESID 160 (A): -4.536 -0.011 ----- 0.432 -0.871 0.145 RESID 161 (Q): -1.693 0.008 0.512 0.670 0.377 0.497 RESID 162 (F): -3.663 -0.142 0.270 0.792 0.467 -0.203 RESID 163 (K): -0.411 -0.071 -0.151 1.087 -0.886 0.208 RESID 164 (Q): -2.164 -0.003 -0.496 -0.260 0.128 -0.726 RESID 165 (I): 0.773 -0.262 0.341 0.374 0.144 -0.616 RESID 166 (F): 0.571 -0.100 0.123 -1.272 0.364 0.227 RESID 167 (A): 1.478 -0.242 0.593 -0.103 -0.098 -0.016 RESID 168 (K): -1.481 0.083 0.569 -0.837 0.920 -0.549 RESID 169 (E): 0.731 -0.201 -1.883 0.821 0.018 0.035 RESID 170 (G): -3.194 ----- -1.831 -1.013 ----- -0.107 RESID 171 (R): -2.838 -0.088 1.553 -0.807 -0.174 -0.612 RESID 172 (S): -0.627 -0.143 -2.638 0.543 1.121 -0.164 RESID 173 (L): 2.218 0.326 -0.300 -1.960 0.905 1.120 RESID 174 (G): 1.688 ----- -2.286 -1.359 ----- -0.381 RESID 175 (N): -1.070 -0.450 ----- 1.388 0.383 0.241 RESID 176 (V): -5.296 -0.452 0.782 1.006 0.221 0.751 RESID 177 (N): 0.774 0.153 -2.622 -1.388 -0.459 0.278 RESID 178 (Y): 0.981 0.238 ----- -0.865 0.134 0.031 RESID 179 (L): 1.682 -0.449 ----- 1.405 -0.250 -0.102 RESID 180 (G): -12.581 ----- ----- -0.676 ----- -1.298 RESID 181 (V): -3.239 0.074 -0.101 -0.558 1.536 -0.529 RESID 182 (Y): 2.581 0.200 0.168 -0.994 -0.343 -0.312 RESID 183 (P): ----- -0.942 ----- 1.395 -2.524 ----- RESID 184 (E): -3.053 0.095 2.998 -0.061 -0.270 2.032 RESID 185 (E): -0.683 0.410 ----- -2.043 -0.830 -0.701 RESID 186 (F): 0.341 0.040 1.406 1.346 0.037 0.353 RESID 187 (F): -1.563 -0.517 -1.716 1.322 0.542 1.394 RESID 188 (A): -0.884 -0.265 -1.115 -0.775 -2.566 -1.753 RESID 189 (E): -2.150 0.315 0.343 -1.367 1.026 -0.141 RESID 190 (S): -0.015 -0.368 -1.139 0.903 -0.960 0.183 RESID 191 (F): 1.955 -0.561 0.323 0.791 0.622 -0.163 RESID 192 (A): -2.840 0.015 -0.485 0.595 -0.040 -0.428 RESID 193 (Y): -1.756 -0.394 0.771 -0.769 1.073 0.015 RESID 194 (Y): -1.553 -0.633 1.420 0.399 -0.542 0.407 RESID 195 (Y): -3.288 -0.220 0.228 1.195 1.403 -0.453 RESID 196 (L): 2.866 -0.305 -0.640 4.698 -4.148 -0.258 RESID 197 (N): -4.730 -0.449 -0.490 0.323 -1.902 -0.163 RESID 198 (Q): -5.051 0.750 0.233 -0.902 0.358 -0.370 RESID 199 (D): 3.894 0.011 1.784 -0.413 0.626 -0.507 RESID 200 (T): 4.125 -0.327 ----- 0.122 1.542 0.985 RESID 201 (N): 3.426 -0.566 -0.652 2.666 2.528 -0.157 RESID 202 (S): -3.751 -0.054 0.794 -0.847 -0.146 -0.120 RESID 203 (K): 1.256 -0.017 -0.147 0.355 -0.333 0.363 RESID 204 (L): -0.052 -0.132 -1.178 -0.085 -0.370 -0.363 RESID 205 (K): -1.452 -0.834 -1.739 0.481 0.201 -0.478 RESID 206 (S): -6.303 -0.136 -0.671 -0.499 0.103 -0.750 RESID 207 (A): -1.333 0.161 1.306 0.046 0.733 0.083 RESID 208 (C): -1.417 -0.498 -2.061 -1.199 0.001 0.224 RESID 209 (P): ----- -0.173 ----- -0.067 -0.163 ----- RESID 210 (Q): 4.474 0.038 1.572 0.579 0.806 2.865 RESID 211 (T): 7.140 -0.474 ----- 1.749 -0.969 1.421 RESID 212 (Y): 0.088 -0.653 -0.366 1.537 0.743 0.846 RESID 213 (S): -3.399 -0.180 -0.555 0.840 -0.391 -0.119 RESID 214 (F): 0.099 -0.137 1.432 -0.078 0.141 -0.277 RESID 215 (L): 0.579 -0.062 1.030 -0.187 -0.601 -0.154 RESID 216 (Q): 3.716 -0.213 1.828 0.322 0.963 -0.005 RESID 217 (N): 0.998 -0.302 0.832 0.793 -0.188 0.438 RESID 218 (L): 1.731 -0.472 -0.371 0.626 0.658 0.097 RESID 219 (A): -3.059 -0.687 -0.040 -0.080 -0.159 -1.164 DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 183 Average Difference: 0.163 +/- 3.195 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 205 Average Difference: 0.092 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 153 Average Difference: 0.022 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 191 Average Difference: -0.220 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 175 Average Difference: 0.001 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 184 Average Difference: -0.015 +/- 0.724 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 115.517 0.869 RESID 29 (T): HA 4.221 4.221 4.194 0.027 RESID 29 (T): C 176.111 176.111 175.971 0.140 RESID 29 (T): CA 64.034 64.034 64.414 -0.380 RESID 29 (T): CB 68.958 68.958 68.684 0.274 RESID 29 (T): H 8.428 8.428 7.692 0.736 RESID 30 (T): N 116.312 116.312 119.166 -2.854 RESID 30 (T): HA 4.111 4.111 3.931 0.180 RESID 30 (T): C 175.925 175.925 175.698 0.227 RESID 30 (T): CA 64.324 64.324 66.206 -1.882 RESID 30 (T): CB 69.180 69.180 68.667 0.513 RESID 30 (T): H 8.171 8.171 8.090 0.081 RESID 31 (I): N 121.502 121.502 119.625 1.877 RESID 31 (I): HA 3.796 3.796 3.994 -0.198 RESID 31 (I): C 177.823 177.823 178.000 -0.177 RESID 31 (I): CA 64.297 64.297 62.800 1.498 RESID 31 (I): CB 37.118 37.118 36.318 0.800 RESID 31 (I): H 7.928 7.928 7.402 0.526 RESID 32 (Q): N 119.789 119.789 119.599 0.190 RESID 32 (Q): HA 3.868 3.868 3.979 -0.111 RESID 32 (Q): C 178.493 178.493 178.629 -0.136 RESID 32 (Q): CA 59.085 59.085 58.906 0.179 RESID 32 (Q): CB 28.306 28.306 28.167 0.139 RESID 32 (Q): H 8.089 8.089 8.589 -0.500 RESID 33 (Q): N 119.307 119.307 119.342 -0.035 RESID 33 (Q): HA 4.114 4.114 3.997 0.117 RESID 33 (Q): C 178.697 178.697 178.623 0.074 RESID 33 (Q): CA 58.895 58.895 59.029 -0.134 RESID 33 (Q): CB 28.105 28.105 28.590 -0.485 RESID 33 (Q): H 8.137 8.137 8.096 0.041 RESID 34 (N): N 119.981 119.981 118.814 1.167 RESID 34 (N): HA 4.362 4.362 4.467 -0.105 RESID 34 (N): C 178.325 178.325 177.577 0.748 RESID 34 (N): CA 55.425 55.425 55.749 -0.324 RESID 34 (N): CB 36.977 36.977 38.053 -1.077 RESID 34 (N): H 8.415 8.415 8.456 -0.041 RESID 35 (K): N 121.518 121.518 120.230 1.288 RESID 35 (K): HA 3.832 3.832 4.071 -0.239 RESID 35 (K): C 179.349 179.349 178.295 1.054 RESID 35 (K): CA 60.893 60.893 59.603 1.290 RESID 35 (K): CB 31.599 31.599 32.422 -0.824 RESID 35 (K): H 8.702 8.702 8.451 0.251 RESID 36 (D): N 122.322 122.322 118.930 3.392 RESID 36 (D): HA 4.446 4.446 4.474 -0.028 RESID 36 (D): C 180.130 180.130 178.059 2.071 RESID 36 (D): CA 57.748 57.748 57.112 0.636 RESID 36 (D): CB 39.817 39.817 40.986 -1.169 RESID 36 (D): H 8.175 8.175 7.853 0.322 RESID 37 (T): N 121.354 121.354 116.771 4.583 RESID 37 (T): HA 3.843 3.843 4.107 -0.264 RESID 37 (T): C 176.949 176.949 176.895 0.054 RESID 37 (T): CA 67.086 67.086 66.177 0.909 RESID 37 (T): CB 67.656 67.656 68.838 -1.183 RESID 37 (T): H 8.507 8.507 7.822 0.685 RESID 38 (L): N 119.940 119.940 122.473 -2.533 RESID 38 (L): HA 3.948 3.948 3.876 0.072 RESID 38 (L): C 178.790 178.790 177.983 0.807 RESID 38 (L): CA 58.147 58.147 58.130 0.017 RESID 38 (L): CB 41.414 41.414 41.290 0.124 RESID 38 (L): H 8.688 8.688 8.514 0.174 RESID 39 (S): N 116.718 116.718 114.259 2.459 RESID 39 (S): HA 4.404 4.404 4.078 0.326 RESID 39 (S): C 175.739 175.739 175.899 -0.160 RESID 39 (S): CA 61.659 61.659 61.115 0.544 RESID 39 (S): CB 62.751 62.751 63.048 -0.297 RESID 39 (S): H 8.220 8.220 7.824 0.396 RESID 40 (Q): N 118.085 118.085 116.444 1.641 RESID 40 (Q): HA 4.420 4.420 4.258 0.162 RESID 40 (Q): C 175.776 175.776 177.061 -1.285 RESID 40 (Q): CA 55.942 55.942 56.985 -1.043 RESID 40 (Q): CB 29.351 29.351 29.207 0.144 RESID 40 (Q): H 7.492 7.492 7.683 -0.191 RESID 41 (I): N 115.794 115.794 109.695 6.099 RESID 41 (I): HA 4.332 4.332 4.455 -0.123 RESID 41 (I): C 174.455 174.455 175.089 -0.634 RESID 41 (I): CA 62.334 62.334 60.472 1.862 RESID 41 (I): CB 41.413 41.413 40.284 1.129 RESID 41 (I): H 7.520 7.520 7.620 -0.100 RESID 42 (V): N 120.293 120.293 122.524 -2.231 RESID 42 (V): HA 4.476 4.476 4.414 0.062 RESID 42 (V): C 175.683 175.683 174.863 0.820 RESID 42 (V): CA 62.351 62.351 62.564 -0.213 RESID 42 (V): CB 31.716 31.716 33.410 -1.694 RESID 42 (V): H 8.052 8.052 7.872 0.180 RESID 43 (V): N 129.863 129.863 124.164 5.699 RESID 43 (V): HA 4.146 4.146 4.291 -0.145 RESID 43 (V): C 174.995 174.995 173.659 1.336 RESID 43 (V): CA 61.044 61.044 60.472 0.572 RESID 43 (V): CB 33.869 33.869 35.108 -1.239 RESID 43 (V): H 8.865 8.865 8.580 0.285 RESID 44 (F): N 126.292 126.292 125.785 0.507 RESID 44 (F): HA 4.420 4.420 5.000 -0.580 RESID 44 (F): C 173.376 173.376 174.371 -0.995 RESID 44 (F): CA 56.797 56.797 54.557 2.240 RESID 44 (F): CB 37.723 37.723 38.952 -1.228 RESID 44 (F): H 8.624 8.624 8.320 0.304 RESID 45 (P): HA 4.592 4.592 4.504 0.088 RESID 45 (P): CA 62.577 62.577 62.910 -0.333 RESID 45 (P): CB 31.511 31.511 32.227 -0.716 RESID 46 (T): N 110.574 110.574 111.711 -1.137 RESID 46 (T): HA 4.366 4.366 4.572 -0.206 RESID 46 (T): C 175.620 175.620 176.087 -0.467 RESID 46 (T): CA 62.019 62.019 61.906 0.113 RESID 46 (T): CB 69.784 69.784 69.236 0.548 RESID 46 (T): H 8.258 8.258 8.338 -0.080 RESID 47 (G): N 110.375 110.375 109.347 1.028 RESID 47 (G): C 173.358 173.358 173.906 -0.548 RESID 47 (G): CA 44.476 44.476 43.845 0.631 RESID 47 (G): H 8.077 8.077 7.916 0.161 RESID 48 (N): HA 4.680 4.680 4.704 -0.024 RESID 48 (N): CA 53.740 53.740 53.628 0.112 RESID 48 (N): CB 38.528 38.528 38.719 -0.191 RESID 49 (Y): N 118.289 118.289 119.653 -1.364 RESID 49 (Y): HA 4.698 4.698 4.799 -0.101 RESID 49 (Y): C 172.874 172.874 173.922 -1.048 RESID 49 (Y): CA 55.897 55.897 56.297 -0.401 RESID 49 (Y): CB 39.307 39.307 39.885 -0.578 RESID 49 (Y): H 7.747 7.747 8.090 -0.343 RESID 50 (D): N 118.670 118.670 122.409 -3.739 RESID 50 (D): HA 4.497 4.497 4.655 -0.158 RESID 50 (D): C 175.479 175.479 177.011 -1.532 RESID 50 (D): CA 53.106 53.106 53.263 -0.157 RESID 50 (D): CB 39.654 39.654 40.470 -0.816 RESID 50 (D): H 8.869 8.869 8.970 -0.101 RESID 51 (K): N 128.533 128.533 124.337 4.196 RESID 51 (K): HA 3.870 3.870 4.032 -0.162 RESID 51 (K): C 178.623 178.623 178.606 0.017 RESID 51 (K): CA 59.363 59.363 58.596 0.767 RESID 51 (K): CB 32.232 32.232 32.154 0.077 RESID 51 (K): H 7.997 7.997 7.982 0.015 RESID 52 (N): N 117.129 117.129 118.724 -1.595 RESID 52 (N): HA 4.441 4.441 4.562 -0.121 RESID 52 (N): C 178.325 178.325 177.068 1.257 RESID 52 (N): CA 56.257 56.257 56.438 -0.181 RESID 52 (N): CB 37.753 37.753 38.650 -0.897 RESID 52 (N): H 8.194 8.194 8.015 0.179 RESID 53 (E): N 123.137 123.137 121.735 1.402 RESID 53 (E): HA 4.392 4.392 4.144 0.248 RESID 53 (E): C 178.437 178.437 178.386 0.051 RESID 53 (E): CA 57.385 57.385 59.468 -2.083 RESID 53 (E): CB 28.631 28.631 29.768 -1.137 RESID 53 (E): H 8.005 8.005 8.483 -0.478 RESID 54 (A): N 121.708 121.708 121.637 0.071 RESID 54 (A): HA 4.164 4.164 4.145 0.019 RESID 54 (A): C 179.080 179.080 179.484 -0.404 RESID 54 (A): CA 55.653 55.653 55.560 0.093 RESID 54 (A): CB 18.717 18.717 18.503 0.214 RESID 54 (A): H 8.428 8.428 8.394 0.034 RESID 55 (N): N 114.227 114.227 117.569 -3.342 RESID 55 (N): HA 4.483 4.483 4.565 -0.082 RESID 55 (N): C 177.637 177.637 177.481 0.156 RESID 55 (N): CA 55.932 55.932 55.482 0.450 RESID 55 (N): CB 37.830 37.830 38.136 -0.306 RESID 55 (N): H 8.259 8.259 7.804 0.455 RESID 56 (A): N 124.291 124.291 123.072 1.219 RESID 56 (A): HA 4.142 4.142 4.078 0.064 RESID 56 (A): C 180.223 180.223 179.934 0.289 RESID 56 (A): CA 55.383 55.383 55.161 0.222 RESID 56 (A): CB 17.921 17.921 18.347 -0.426 RESID 56 (A): H 7.923 7.923 8.227 -0.304 RESID 57 (M): N 117.868 117.868 118.481 -0.613 RESID 57 (M): HA 4.149 4.149 4.305 -0.156 RESID 57 (M): C 178.623 178.623 178.899 -0.276 RESID 57 (M): CA 59.273 59.273 59.640 -0.367 RESID 57 (M): CB 34.742 34.742 32.938 1.804 RESID 57 (M): H 7.947 7.947 8.468 -0.521 RESID 58 (V): N 118.931 118.931 118.486 0.445 RESID 58 (V): HA 3.387 3.387 3.695 -0.308 RESID 58 (V): C 177.265 177.265 177.881 -0.616 RESID 58 (V): CA 67.555 67.555 66.781 0.774 RESID 58 (V): CB 31.151 31.151 31.459 -0.308 RESID 58 (V): H 7.757 7.757 8.334 -0.577 RESID 59 (N): N 117.092 117.092 118.861 -1.769 RESID 59 (N): HA 4.215 4.215 4.454 -0.239 RESID 59 (N): C 178.139 178.139 177.246 0.893 RESID 59 (N): CA 56.197 56.197 56.805 -0.608 RESID 59 (N): CB 37.813 37.813 38.776 -0.963 RESID 59 (N): H 8.290 8.290 8.677 -0.387 RESID 60 (R): N 119.679 119.679 119.102 0.577 RESID 60 (R): HA 4.103 4.103 4.080 0.023 RESID 60 (R): C 179.734 179.734 178.160 1.574 RESID 60 (R): CA 60.789 60.789 59.306 1.484 RESID 60 (R): CB 30.898 30.898 30.274 0.624 RESID 60 (R): H 7.739 7.739 8.168 -0.429 RESID 61 (L): N 119.644 119.644 117.229 2.415 RESID 61 (L): HA 3.842 3.842 4.419 -0.577 RESID 61 (L): C 177.786 177.786 178.813 -1.027 RESID 61 (L): CA 57.799 57.799 56.766 1.033 RESID 61 (L): CB 42.585 42.585 42.312 0.273 RESID 61 (L): H 8.027 8.027 8.087 -0.060 RESID 62 (A): N 117.508 117.508 122.341 -4.833 RESID 62 (A): HA 3.775 3.775 4.129 -0.354 RESID 62 (A): C 175.981 175.981 179.026 -3.045 RESID 62 (A): CA 53.466 53.466 54.672 -1.206 RESID 62 (A): CB 17.557 17.557 18.758 -1.201 RESID 62 (A): H 7.817 7.817 8.204 -0.387 RESID 63 (N): N 114.803 114.803 115.389 -0.586 RESID 63 (N): HA 4.596 4.596 4.605 -0.009 RESID 63 (N): C 177.060 177.060 176.292 0.768 RESID 63 (N): CA 53.748 53.748 54.252 -0.504 RESID 63 (N): CB 39.344 39.344 38.038 1.306 RESID 63 (N): H 7.384 7.384 8.221 -0.837 RESID 64 (I): N 119.980 119.980 118.554 1.426 RESID 64 (I): HA 2.389 2.389 3.998 -1.609 RESID 64 (I): C 173.581 173.581 176.331 -2.750 RESID 64 (I): CA 63.025 63.025 62.644 0.381 RESID 64 (I): CB 37.345 37.345 38.174 -0.829 RESID 64 (I): H 7.580 7.580 7.370 0.210 RESID 65 (D): HA 4.267 4.267 4.700 -0.433 RESID 65 (D): CA 56.260 56.260 53.714 2.546 RESID 65 (D): CB 43.035 43.035 44.232 -1.197 RESID 65 (D): H 5.020 5.020 7.985 -2.965 RESID 66 (G): N 113.164 113.164 108.808 4.356 RESID 66 (G): C 175.423 175.423 175.505 -0.082 RESID 66 (G): CA 48.067 48.067 46.024 2.043 RESID 66 (G): H 9.138 9.138 8.619 0.519 RESID 67 (K): N 120.670 120.670 122.095 -1.425 RESID 67 (K): HA 3.974 3.974 3.991 -0.017 RESID 67 (K): C 180.391 180.391 178.096 2.295 RESID 67 (K): CA 59.498 59.498 59.312 0.186 RESID 67 (K): CB 31.691 31.691 32.191 -0.499 RESID 67 (K): H 9.108 9.108 8.759 0.349 RESID 68 (Y): N 116.278 116.278 115.979 0.299 RESID 68 (Y): HA 4.422 4.422 4.638 -0.216 RESID 68 (Y): C 178.288 178.288 176.752 1.536 RESID 68 (Y): CA 58.553 58.553 58.012 0.541 RESID 68 (Y): CB 38.083 38.083 38.129 -0.046 RESID 68 (Y): H 7.214 7.214 7.402 -0.188 RESID 69 (L): N 116.701 116.701 122.576 -5.875 RESID 69 (L): HA 3.806 3.806 3.631 0.175 RESID 69 (L): C 178.344 178.344 178.503 -0.159 RESID 69 (L): CA 58.003 58.003 58.844 -0.841 RESID 69 (L): CB 41.414 41.414 41.210 0.204 RESID 69 (L): H 7.111 7.111 7.153 -0.042 RESID 70 (N): N 116.788 116.788 116.446 0.342 RESID 70 (N): HA 4.221 4.221 4.241 -0.020 RESID 70 (N): C 177.432 177.432 176.925 0.507 RESID 70 (N): CA 56.482 56.482 56.624 -0.142 RESID 70 (N): CB 37.925 37.925 38.693 -0.768 RESID 70 (N): H 8.900 8.900 8.465 0.435 RESID 71 (A): N 121.526 121.526 123.184 -1.658 RESID 71 (A): HA 4.234 4.234 4.095 0.139 RESID 71 (A): C 180.837 180.837 179.724 1.113 RESID 71 (A): CA 54.952 54.952 54.732 0.220 RESID 71 (A): CB 19.362 19.362 18.690 0.672 RESID 71 (A): H 7.214 7.214 7.353 -0.139 RESID 72 (L): N 120.223 120.223 118.710 1.513 RESID 72 (L): HA 3.786 3.786 3.873 -0.087 RESID 72 (L): C 178.474 178.474 178.910 -0.436 RESID 72 (L): CA 58.426 58.426 57.557 0.869 RESID 72 (L): CB 40.610 40.610 41.502 -0.892 RESID 72 (L): H 8.165 8.165 8.586 -0.421 RESID 73 (K): N 119.642 119.642 120.362 -0.720 RESID 73 (K): HA 4.067 4.067 3.864 0.203 RESID 73 (K): C 180.651 180.651 179.368 1.283 RESID 73 (K): CA 59.408 59.408 59.676 -0.268 RESID 73 (K): CB 32.025 32.025 32.180 -0.155 RESID 73 (K): H 7.828 7.828 8.067 -0.239 RESID 74 (Q): N 120.131 120.131 115.757 4.374 RESID 74 (Q): HA 3.999 3.999 4.243 -0.244 RESID 74 (Q): C 176.688 176.688 176.909 -0.221 RESID 74 (Q): CA 58.477 58.477 57.777 0.700 RESID 74 (Q): CB 28.201 28.201 28.970 -0.768 RESID 74 (Q): H 8.422 8.422 8.010 0.412 RESID 75 (N): N 114.522 114.522 115.975 -1.453 RESID 75 (N): HA 4.568 4.568 4.863 -0.295 RESID 75 (N): C 173.190 173.190 174.196 -1.006 RESID 75 (N): CA 54.040 54.040 53.173 0.867 RESID 75 (N): CB 39.974 39.974 39.440 0.534 RESID 75 (N): H 7.323 7.323 7.522 -0.199 RESID 76 (N): N 115.310 115.310 115.883 -0.573 RESID 76 (N): HA 4.378 4.378 4.297 0.081 RESID 76 (N): C 173.469 173.469 174.172 -0.703 RESID 76 (N): CA 54.302 54.302 54.062 0.240 RESID 76 (N): CB 36.823 36.823 37.418 -0.595 RESID 76 (N): H 8.114 8.114 7.830 0.284 RESID 77 (L): N 120.098 120.098 121.801 -1.703 RESID 77 (L): HA 4.237 4.237 4.396 -0.159 RESID 77 (L): C 175.721 175.721 176.070 -0.349 RESID 77 (L): CA 55.099 55.099 54.044 1.055 RESID 77 (L): CB 42.045 42.045 40.222 1.823 RESID 77 (L): H 7.592 7.592 7.620 -0.028 RESID 78 (K): N 122.536 122.536 123.292 -0.756 RESID 78 (K): HA 5.144 5.144 4.332 0.812 RESID 78 (K): CA 52.881 52.881 54.694 -1.813 RESID 78 (K): CB 33.427 33.427 33.381 0.046 RESID 78 (K): H 8.044 8.044 7.747 0.297 RESID 79 (I): N 122.630 122.630 121.544 1.086 RESID 79 (I): HA 4.228 4.228 4.551 -0.323 RESID 79 (I): C 174.139 174.139 174.768 -0.629 RESID 79 (I): CA 60.255 60.255 58.703 1.552 RESID 79 (I): CB 39.561 39.561 36.713 2.848 RESID 79 (I): H 8.163 8.163 8.444 -0.281 RESID 80 (K): N 127.357 127.357 128.689 -1.332 RESID 80 (K): HA 4.471 4.471 4.537 -0.066 RESID 80 (K): C 174.530 174.530 174.635 -0.105 RESID 80 (K): CA 55.821 55.821 54.995 0.827 RESID 80 (K): CB 33.978 33.978 34.201 -0.223 RESID 80 (K): H 8.610 8.610 8.855 -0.245 RESID 81 (L): N 124.666 124.666 127.730 -3.064 RESID 81 (L): HA 5.037 5.037 5.127 -0.090 RESID 81 (L): C 175.944 175.944 175.887 0.057 RESID 81 (L): CA 53.106 53.106 54.374 -1.268 RESID 81 (L): CB 41.533 41.533 42.996 -1.463 RESID 81 (L): H 8.209 8.209 8.464 -0.255 RESID 82 (L): N 120.621 120.621 119.179 1.442 RESID 82 (L): HA 4.715 4.715 4.801 -0.086 RESID 82 (L): C 177.786 177.786 175.244 2.542 RESID 82 (L): CA 53.241 53.241 54.220 -0.979 RESID 82 (L): CB 43.935 43.935 45.179 -1.244 RESID 82 (L): H 9.014 9.014 8.772 0.242 RESID 83 (S): N 115.904 115.904 116.137 -0.233 RESID 83 (S): HA 4.679 4.679 4.581 0.098 RESID 83 (S): C 174.827 174.827 175.170 -0.343 RESID 83 (S): CA 57.899 57.899 58.175 -0.276 RESID 83 (S): CB 64.191 64.191 63.847 0.344 RESID 83 (S): H 9.197 9.197 8.795 0.402 RESID 84 (G): N 112.888 112.888 110.702 2.186 RESID 84 (G): C 171.888 171.888 173.492 -1.604 RESID 84 (G): CA 44.193 44.193 44.511 -0.318 RESID 84 (G): H 7.442 7.442 8.183 -0.741 RESID 85 (K): N 115.351 115.351 118.426 -3.075 RESID 85 (K): HA 3.856 3.856 4.304 -0.448 RESID 85 (K): C 179.758 179.758 177.446 2.312 RESID 85 (K): CA 56.482 56.482 55.685 0.797 RESID 85 (K): CB 33.762 33.762 33.264 0.498 RESID 85 (K): H 8.114 8.114 8.190 -0.076 RESID 86 (L): N 124.335 124.335 121.931 2.404 RESID 86 (L): HA 3.626 3.626 4.249 -0.623 RESID 86 (L): C 177.488 177.488 178.646 -1.158 RESID 86 (L): CA 58.958 58.958 57.941 1.017 RESID 86 (L): CB 42.734 42.734 42.531 0.203 RESID 86 (L): H 9.287 9.287 8.365 0.922 RESID 87 (T): N 97.035 97.035 111.334 -14.299 RESID 87 (T): HA 3.598 3.598 4.328 -0.730 RESID 87 (T): C 173.748 173.748 176.361 -2.613 RESID 87 (T): CA 61.061 61.061 64.671 -3.610 RESID 87 (T): CB 67.683 67.683 67.882 -0.199 RESID 87 (T): H 6.446 6.446 8.520 -2.074 RESID 88 (D): N 117.919 117.919 122.113 -4.194 RESID 88 (D): HA 4.592 4.592 4.495 0.097 RESID 88 (D): C 177.302 177.302 176.282 1.020 RESID 88 (D): CA 54.900 54.900 56.025 -1.125 RESID 88 (D): CB 40.967 40.967 41.083 -0.116 RESID 88 (D): H 7.095 7.095 8.498 -1.403 RESID 89 (E): N 119.162 119.162 120.585 -1.423 RESID 89 (E): HA 4.219 4.219 4.351 -0.132 RESID 89 (E): C 177.823 177.823 178.009 -0.186 RESID 89 (E): CA 54.778 54.778 56.132 -1.354 RESID 89 (E): CB 30.067 30.067 30.415 -0.348 RESID 89 (E): H 7.323 7.323 7.817 -0.494 RESID 90 (K): N 124.490 124.490 126.658 -2.168 RESID 90 (K): HA 3.852 3.852 4.039 -0.187 RESID 90 (K): C 178.958 178.958 177.608 1.350 RESID 90 (K): CA 59.858 59.858 58.949 0.909 RESID 90 (K): CB 32.052 32.052 31.588 0.464 RESID 90 (K): H 8.730 8.730 8.876 -0.146 RESID 91 (E): N 117.474 117.474 118.739 -1.265 RESID 91 (E): HA 3.956 3.956 4.074 -0.118 RESID 91 (E): C 176.018 176.018 177.907 -1.889 RESID 91 (E): CA 58.373 58.373 57.767 0.606 RESID 91 (E): CB 27.805 27.805 29.409 -1.604 RESID 91 (E): H 10.010 10.010 8.363 1.647 RESID 92 (Y): N 115.412 115.412 118.540 -3.128 RESID 92 (Y): HA 4.733 4.733 4.787 -0.054 RESID 92 (Y): C 175.628 175.628 176.751 -1.123 RESID 92 (Y): CA 55.909 55.909 56.581 -0.672 RESID 92 (Y): CB 38.011 38.011 37.585 0.426 RESID 92 (Y): H 7.211 7.211 7.883 -0.672 RESID 93 (A): N 124.948 124.948 124.667 0.281 RESID 93 (A): HA 4.146 4.146 4.324 -0.178 RESID 93 (A): C 180.130 180.130 177.976 2.154 RESID 93 (A): CA 55.087 55.087 54.761 0.326 RESID 93 (A): CB 17.737 17.737 18.362 -0.625 RESID 93 (A): H 7.385 7.385 7.950 -0.565 RESID 94 (Y): N 115.280 115.280 113.278 2.002 RESID 94 (Y): HA 4.311 4.311 4.541 -0.230 RESID 94 (Y): C 175.628 175.628 175.843 -0.215 RESID 94 (Y): CA 58.639 58.639 56.675 1.964 RESID 94 (Y): CB 36.182 36.182 37.825 -1.643 RESID 94 (Y): H 8.109 8.109 8.151 -0.042 RESID 95 (L): N 122.115 122.115 120.094 2.021 RESID 95 (L): HA 3.733 3.733 4.191 -0.458 RESID 95 (L): C 176.446 176.446 176.320 0.126 RESID 95 (L): CA 54.141 54.141 53.593 0.548 RESID 95 (L): CB 40.424 40.424 41.693 -1.269 RESID 95 (L): H 7.120 7.120 7.696 -0.576 RESID 96 (K): N 119.941 119.941 119.545 0.396 RESID 96 (K): HA 4.159 4.159 4.162 -0.003 RESID 96 (K): C 178.995 178.995 178.160 0.835 RESID 96 (K): CA 58.352 58.352 59.508 -1.155 RESID 96 (K): CB 32.603 32.603 32.450 0.152 RESID 96 (K): H 7.409 7.409 8.091 -0.682 RESID 97 (G): N 115.022 115.022 105.197 9.825 RESID 97 (G): C 173.277 173.277 174.452 -1.175 RESID 97 (G): CA 46.001 46.001 44.589 1.412 RESID 97 (G): H 9.784 9.784 8.491 1.293 RESID 98 (V): N 122.882 122.882 118.447 4.435 RESID 98 (V): HA 4.021 4.021 4.045 -0.024 RESID 98 (V): C 174.697 174.697 175.370 -0.673 RESID 98 (V): CA 62.472 62.472 63.034 -0.562 RESID 98 (V): CB 31.691 31.691 32.316 -0.625 RESID 98 (V): H 8.173 8.173 7.404 0.769 RESID 99 (V): N 130.243 130.243 125.941 4.302 RESID 99 (V): HA 4.237 4.237 4.565 -0.328 RESID 99 (V): C 174.640 174.640 174.746 -0.106 RESID 99 (V): CA 60.758 60.758 58.826 1.932 RESID 99 (V): CB 33.149 33.149 32.478 0.671 RESID 99 (V): H 8.826 8.826 8.394 0.432 RESID 100 (P): HA 4.113 4.113 4.463 -0.350 RESID 100 (P): CA 62.026 62.026 62.094 -0.069 RESID 100 (P): CB 31.150 31.150 31.769 -0.619 RESID 101 (K): N 123.142 123.142 123.327 -0.185 RESID 101 (K): HA 4.182 4.182 4.062 0.120 RESID 101 (K): C 177.693 177.693 177.628 0.065 RESID 101 (K): CA 57.832 57.832 56.934 0.898 RESID 101 (K): CB 31.511 31.511 31.262 0.249 RESID 101 (K): H 8.346 8.346 8.408 -0.062 RESID 102 (G): N 115.377 115.377 113.584 1.793 RESID 102 (G): C 175.739 175.739 174.901 0.838 RESID 102 (G): CA 45.333 45.333 45.058 0.275 RESID 102 (G): H 9.344 9.344 9.102 0.242 RESID 103 (W): N 120.309 120.309 120.952 -0.643 RESID 103 (W): HA 4.750 4.750 5.085 -0.335 RESID 103 (W): C 176.818 176.818 176.741 0.077 RESID 103 (W): CA 55.694 55.694 54.856 0.838 RESID 103 (W): CB 28.223 28.223 29.149 -0.926 RESID 103 (W): H 8.275 8.275 8.457 -0.182 RESID 104 (E): N 125.509 125.509 119.585 5.924 RESID 104 (E): HA 4.050 4.050 4.228 -0.178 RESID 104 (E): C 178.008 178.008 177.642 0.366 RESID 104 (E): CA 60.353 60.353 58.086 2.267 RESID 104 (E): CB 27.646 27.646 28.414 -0.768 RESID 104 (E): H 9.793 9.793 8.490 1.303 RESID 105 (G): CA 45.626 45.626 45.747 -0.121 RESID 106 (T): N 107.900 107.900 112.072 -4.172 RESID 106 (T): HA 4.286 4.286 4.457 -0.171 RESID 106 (T): C 176.297 176.297 176.083 0.214 RESID 106 (T): CA 62.841 62.841 61.481 1.360 RESID 106 (T): CB 71.647 71.647 71.392 0.255 RESID 106 (T): H 7.708 7.708 7.419 0.289 RESID 107 (G): N 110.957 110.957 111.981 -1.024 RESID 107 (G): C 173.451 173.451 174.543 -1.092 RESID 107 (G): CA 45.403 45.403 45.265 0.138 RESID 107 (G): H 8.282 8.282 8.266 0.016 RESID 108 (K): N 120.663 120.663 121.073 -0.410 RESID 108 (K): HA 4.495 4.495 4.189 0.306 RESID 108 (K): C 175.925 175.925 175.717 0.208 RESID 108 (K): CA 55.529 55.529 56.671 -1.142 RESID 108 (K): CB 34.895 34.895 32.601 2.294 RESID 108 (K): H 7.783 7.783 7.667 0.116 RESID 109 (T): N 109.589 109.589 111.604 -2.015 RESID 109 (T): HA 4.858 4.858 4.988 -0.130 RESID 109 (T): C 176.465 176.465 175.995 0.470 RESID 109 (T): CA 59.751 59.751 59.294 0.457 RESID 109 (T): CB 72.983 72.983 72.422 0.561 RESID 109 (T): H 8.642 8.642 7.874 0.768 RESID 110 (W): N 120.044 120.044 121.906 -1.862 RESID 110 (W): HA 4.049 4.049 4.345 -0.296 RESID 110 (W): C 177.135 177.135 178.407 -1.272 RESID 110 (W): CA 61.407 61.407 60.889 0.518 RESID 110 (W): CB 29.801 29.801 29.107 0.694 RESID 110 (W): H 9.185 9.185 9.214 -0.029 RESID 111 (D): N 113.992 113.992 118.815 -4.823 RESID 111 (D): HA 4.307 4.307 4.444 -0.137 RESID 111 (D): CA 56.257 56.257 56.969 -0.712 RESID 111 (D): CB 40.952 40.952 40.799 0.153 RESID 111 (D): H 8.191 8.191 8.280 -0.089 RESID 112 (D): N 115.237 115.237 117.757 -2.520 RESID 112 (D): HA 4.614 4.614 4.941 -0.327 RESID 112 (D): C 176.390 176.390 176.027 0.363 RESID 112 (D): CA 54.288 54.288 53.013 1.275 RESID 112 (D): CB 42.945 42.945 41.846 1.099 RESID 112 (D): H 7.963 7.963 7.859 0.104 RESID 113 (V): N 125.463 125.463 121.310 4.153 RESID 113 (V): HA 4.166 4.166 4.335 -0.169 RESID 113 (V): C 176.328 176.328 174.821 1.507 RESID 113 (V): CA 60.893 60.893 60.676 0.217 RESID 113 (V): CB 32.475 32.475 33.959 -1.484 RESID 113 (V): H 7.611 7.611 7.769 -0.158 RESID 114 (P): HA 4.121 4.121 4.742 -0.621 RESID 114 (P): CA 63.780 63.780 63.658 0.122 RESID 114 (P): CB 31.635 31.635 32.345 -0.710 RESID 115 (G): N 104.190 104.190 106.022 -1.832 RESID 115 (G): CA 45.567 45.567 44.944 0.623 RESID 115 (G): H 6.802 6.802 7.538 -0.736 RESID 116 (L): N 121.637 121.637 116.296 5.341 RESID 116 (L): HA 4.485 4.485 5.149 -0.664 RESID 116 (L): CA 55.200 55.200 53.694 1.506 RESID 116 (L): CB 46.027 46.027 44.659 1.368 RESID 116 (L): H 8.846 8.846 8.901 -0.055 RESID 117 (G): N 111.343 111.343 104.632 6.711 RESID 117 (G): CA 44.916 44.916 43.461 1.455 RESID 117 (G): H 8.186 8.186 8.089 0.097 RESID 118 (G): N 109.698 109.698 108.600 1.098 RESID 118 (G): CA 46.111 46.111 45.392 0.719 RESID 118 (G): H 6.950 6.950 8.479 -1.529 RESID 119 (S): N 119.174 119.174 117.295 1.879 RESID 119 (S): CA 60.625 60.625 59.213 1.412 RESID 119 (S): CB 63.514 63.514 63.624 -0.110 RESID 119 (S): H 8.707 8.707 8.520 0.187 RESID 120 (T): N 110.487 110.487 113.217 -2.730 RESID 120 (T): HA 4.403 4.403 4.427 -0.024 RESID 120 (T): CA 60.078 60.078 61.086 -1.008 RESID 120 (T): CB 71.154 71.154 70.411 0.743 RESID 120 (T): H 7.486 7.486 7.218 0.268 RESID 121 (V): N 119.656 119.656 118.145 1.511 RESID 121 (V): HA 4.902 4.902 4.990 -0.088 RESID 121 (V): CA 61.228 61.228 59.140 2.088 RESID 121 (V): CB 34.650 34.650 33.762 0.888 RESID 121 (V): H 8.019 8.019 7.991 0.028 RESID 122 (A): N 130.711 130.711 129.253 1.458 RESID 122 (A): HA 5.415 5.415 5.504 -0.089 RESID 122 (A): CA 50.630 50.630 49.948 0.682 RESID 122 (A): CB 21.779 21.779 22.982 -1.203 RESID 122 (A): H 8.566 8.566 8.473 0.093 RESID 123 (L): N 119.768 119.768 121.997 -2.229 RESID 123 (L): HA 4.789 4.789 4.816 -0.027 RESID 123 (L): C 175.144 175.144 175.155 -0.011 RESID 123 (L): CA 53.241 53.241 53.492 -0.251 RESID 123 (L): CB 47.086 47.086 46.306 0.780 RESID 123 (L): H 8.614 8.614 9.021 -0.407 RESID 124 (R): N 122.522 122.522 124.526 -2.004 RESID 124 (R): HA 4.390 4.390 4.835 -0.445 RESID 124 (R): C 175.348 175.348 176.130 -0.782 RESID 124 (R): CA 57.587 57.587 53.769 3.818 RESID 124 (R): CB 31.515 31.515 30.222 1.293 RESID 124 (R): H 8.621 8.621 8.587 0.034 RESID 125 (I): N 125.895 125.895 125.539 0.356 RESID 125 (I): HA 4.010 4.010 3.933 0.077 RESID 125 (I): C 177.786 177.786 177.867 -0.081 RESID 125 (I): CA 63.639 63.639 63.492 0.147 RESID 125 (I): CB 38.747 38.747 37.755 0.992 RESID 125 (I): H 8.600 8.600 8.416 0.184 RESID 126 (G): N 117.324 117.324 115.875 1.449 RESID 126 (G): C 176.688 176.688 176.318 0.370 RESID 126 (G): CA 45.499 45.499 46.813 -1.314 RESID 126 (G): H 8.772 8.772 8.907 -0.135 RESID 127 (F): N 121.787 121.787 123.148 -1.361 RESID 127 (F): HA 4.537 4.537 4.393 0.144 RESID 127 (F): C 174.065 174.065 177.229 -3.164 RESID 127 (F): CA 57.652 57.652 58.034 -0.382 RESID 127 (F): CB 37.185 37.185 38.173 -0.988 RESID 127 (F): H 7.972 7.972 8.115 -0.143 RESID 128 (S): N 114.842 114.842 114.409 0.433 RESID 128 (S): HA 4.238 4.238 4.196 0.042 RESID 128 (S): CA 64.779 64.779 60.973 3.806 RESID 128 (S): CB 63.417 63.417 62.941 0.476 RESID 128 (S): H 8.256 8.256 8.045 0.211 RESID 129 (N): N 116.238 116.238 120.528 -4.290 RESID 129 (N): HA 4.587 4.587 4.780 -0.193 RESID 129 (N): C 173.358 173.358 174.897 -1.539 RESID 129 (N): CA 53.376 53.376 53.316 0.060 RESID 129 (N): CB 38.534 38.534 39.621 -1.087 RESID 129 (N): H 8.390 8.390 7.740 0.650 RESID 130 (K): N 119.498 119.498 123.025 -3.527 RESID 130 (K): HA 3.653 3.653 4.022 -0.369 RESID 130 (K): C 177.507 177.507 177.557 -0.050 RESID 130 (K): CA 58.823 58.823 58.047 0.776 RESID 130 (K): CB 33.582 33.582 32.208 1.374 RESID 130 (K): H 7.850 7.850 8.765 -0.915 RESID 131 (G): N 114.608 114.608 114.570 0.038 RESID 131 (G): C 175.721 175.721 174.589 1.132 RESID 131 (G): CA 44.498 44.498 44.690 -0.192 RESID 131 (G): H 7.986 7.986 8.130 -0.144 RESID 132 (K): N 123.722 123.722 123.468 0.254 RESID 132 (K): HA 4.585 4.585 4.039 0.546 RESID 132 (K): C 174.995 174.995 176.848 -1.853 RESID 132 (K): CA 53.241 53.241 55.196 -1.955 RESID 132 (K): CB 28.473 28.473 30.098 -1.625 RESID 132 (K): H 7.401 7.401 7.191 0.210 RESID 133 (G): N 103.872 103.872 109.926 -6.054 RESID 133 (G): C 172.781 172.781 173.167 -0.386 RESID 133 (G): CA 45.445 45.445 46.240 -0.795 RESID 133 (G): H 7.515 7.515 8.405 -0.890 RESID 134 (H): N 113.790 113.790 114.356 -0.566 RESID 134 (H): HA 4.585 4.585 4.747 -0.163 RESID 134 (H): C 173.023 173.023 172.668 0.355 RESID 134 (H): CA 54.636 54.636 53.626 1.010 RESID 134 (H): CB 33.695 33.695 32.384 1.311 RESID 134 (H): H 7.259 7.259 7.331 -0.072 RESID 135 (D): N 120.750 120.750 118.424 2.326 RESID 135 (D): HA 4.930 4.930 4.594 0.336 RESID 135 (D): CA 53.658 53.658 53.783 -0.126 RESID 135 (D): CB 42.585 42.585 41.401 1.184 RESID 135 (D): H 8.878 8.878 8.501 0.377 RESID 136 (A): N 132.148 132.148 122.573 9.575 RESID 136 (A): HA 4.930 4.930 4.737 0.193 RESID 136 (A): CA 51.840 51.840 51.904 -0.064 RESID 136 (A): CB 21.141 21.141 20.247 0.894 RESID 136 (A): H 11.404 11.404 7.619 3.785 RESID 137 (I): N 119.097 119.097 116.608 2.489 RESID 137 (I): HA 3.954 3.954 4.042 -0.088 RESID 137 (I): CA 61.378 61.378 62.770 -1.392 RESID 137 (I): CB 37.922 37.922 38.293 -0.371 RESID 137 (I): H 10.832 10.832 8.060 2.772 RESID 138 (N): N 115.194 115.194 117.010 -1.816 RESID 138 (N): HA 4.804 4.804 4.892 -0.088 RESID 138 (N): C 173.990 173.990 173.966 0.024 RESID 138 (N): CA 54.788 54.788 53.145 1.643 RESID 138 (N): CB 43.631 43.631 41.121 2.510 RESID 138 (N): H 6.590 6.590 7.707 -1.117 RESID 139 (L): N 129.081 129.081 127.301 1.780 RESID 139 (L): HA 3.429 3.429 4.292 -0.863 RESID 139 (L): CA 59.002 59.002 57.447 1.555 RESID 139 (L): CB 44.490 44.490 42.715 1.775 RESID 139 (L): H 9.463 9.463 8.830 0.633 RESID 140 (E): N 117.664 117.664 120.751 -3.087 RESID 140 (E): HA 4.048 4.048 4.067 -0.019 RESID 140 (E): CA 58.727 58.727 59.506 -0.779 RESID 140 (E): CB 28.818 28.818 28.493 0.325 RESID 140 (E): H 10.083 10.083 8.358 1.725 RESID 141 (L): N 124.566 124.566 121.772 2.794 RESID 141 (L): HA 4.029 4.029 4.092 -0.063 RESID 141 (L): C 177.358 177.358 178.651 -1.293 RESID 141 (L): CA 59.178 59.178 57.797 1.381 RESID 141 (L): CB 42.310 42.310 42.127 0.183 RESID 141 (L): H 9.539 9.539 8.455 1.084 RESID 142 (H): N 116.369 116.369 119.790 -3.421 RESID 142 (H): HA 4.020 4.020 4.284 -0.264 RESID 142 (H): CA 59.686 59.686 60.044 -0.358 RESID 142 (H): CB 28.870 28.870 30.274 -1.404 RESID 142 (H): H 7.484 7.484 8.566 -1.082 RESID 143 (E): N 113.398 113.398 117.634 -4.236 RESID 143 (E): HA 4.455 4.455 4.404 0.051 RESID 143 (E): CA 58.471 58.471 58.947 -0.476 RESID 143 (E): CB 28.903 28.903 29.127 -0.224 RESID 143 (E): H 9.064 9.064 8.611 0.453 RESID 144 (T): N 115.773 115.773 117.501 -1.728 RESID 144 (T): HA 3.717 3.717 4.051 -0.334 RESID 144 (T): CA 68.006 68.006 66.713 1.293 RESID 144 (T): CB 66.676 66.676 68.471 -1.795 RESID 144 (T): H 7.902 7.902 8.315 -0.413 RESID 145 (A): N 124.280 124.280 123.731 0.549 RESID 145 (A): HA 2.887 2.887 3.762 -0.875 RESID 145 (A): C 179.572 179.572 179.319 0.253 RESID 145 (A): CA 55.402 55.402 54.696 0.706 RESID 145 (A): CB 19.833 19.833 17.825 2.008 RESID 145 (A): H 7.686 7.686 8.277 -0.591 RESID 146 (H): N 113.103 113.103 117.979 -4.876 RESID 146 (H): HA 4.597 4.597 4.167 0.430 RESID 146 (H): CA 58.239 58.239 60.642 -2.403 RESID 146 (H): CB 28.597 28.597 29.779 -1.182 RESID 146 (H): H 7.046 7.046 8.308 -1.262 RESID 147 (A): N 122.065 122.065 121.174 0.891 RESID 147 (A): HA 4.623 4.623 4.114 0.509 RESID 147 (A): CA 54.435 54.435 54.947 -0.512 RESID 147 (A): CB 18.252 18.252 18.480 -0.228 RESID 147 (A): H 7.078 7.078 7.563 -0.485 RESID 148 (I): N 119.522 119.522 119.510 0.012 RESID 148 (I): HA 3.223 3.223 3.414 -0.191 RESID 148 (I): CA 65.890 65.890 65.681 0.209 RESID 148 (I): CB 37.750 37.750 37.374 0.376 RESID 148 (I): H 8.048 8.048 7.928 0.120 RESID 149 (D): N 118.490 118.490 119.799 -1.309 RESID 149 (D): HA 3.791 3.791 3.806 -0.015 RESID 149 (D): C 176.744 176.744 178.275 -1.531 RESID 149 (D): CA 56.707 56.707 57.407 -0.700 RESID 149 (D): CB 41.799 41.799 40.590 1.209 RESID 149 (D): H 8.608 8.608 8.126 0.482 RESID 150 (H): N 112.270 112.270 116.643 -4.373 RESID 150 (H): HA 4.511 4.511 4.507 0.004 RESID 150 (H): C 175.981 175.981 177.481 -1.500 RESID 150 (H): CA 58.672 58.672 58.907 -0.235 RESID 150 (H): CB 30.069 30.069 30.670 -0.601 RESID 150 (H): H 7.653 7.653 7.987 -0.334 RESID 151 (I): N 115.565 115.565 118.986 -3.421 RESID 151 (I): HA 3.574 3.574 4.050 -0.476 RESID 151 (I): C 176.762 176.762 176.823 -0.061 RESID 151 (I): CA 62.559 62.559 63.294 -0.735 RESID 151 (I): CB 37.993 37.993 38.933 -0.940 RESID 151 (I): H 8.705 8.705 7.755 0.950 RESID 152 (V): N 117.023 117.023 117.769 -0.746 RESID 152 (V): HA 3.839 3.839 3.818 0.021 RESID 152 (V): C 177.153 177.153 177.303 -0.150 RESID 152 (V): CA 64.449 64.449 65.194 -0.745 RESID 152 (V): CB 31.923 31.923 32.208 -0.285 RESID 152 (V): H 7.289 7.289 7.674 -0.385 RESID 153 (L): N 115.156 115.156 119.256 -4.100 RESID 153 (L): HA 4.458 4.458 4.216 0.242 RESID 153 (L): C 176.502 176.502 176.377 0.125 RESID 153 (L): CA 53.239 53.239 54.981 -1.742 RESID 153 (L): CB 41.684 41.684 41.239 0.445 RESID 153 (L): H 7.547 7.547 7.858 -0.311 RESID 154 (N): N 114.633 114.633 113.249 1.384 RESID 154 (N): HA 4.133 4.133 4.271 -0.138 RESID 154 (N): C 174.046 174.046 174.055 -0.009 RESID 154 (N): CA 54.198 54.198 53.924 0.274 RESID 154 (N): CB 38.025 38.025 36.877 1.148 RESID 154 (N): H 7.167 7.167 7.827 -0.660 RESID 155 (D): N 114.010 114.010 111.101 2.909 RESID 155 (D): HA 3.836 3.836 4.253 -0.417 RESID 155 (D): C 177.153 177.153 175.436 1.717 RESID 155 (D): CA 54.958 54.958 54.762 0.196 RESID 155 (D): CB 38.364 38.364 38.217 0.147 RESID 155 (D): H 9.049 9.049 8.422 0.627 RESID 156 (I): N 123.991 123.991 119.813 4.178 RESID 156 (I): HA 4.054 4.054 3.728 0.326 RESID 156 (I): C 178.009 178.009 176.660 1.349 RESID 156 (I): CA 63.549 63.549 62.906 0.644 RESID 156 (I): CB 37.559 37.559 37.763 -0.204 RESID 156 (I): H 6.459 6.459 7.629 -1.170 RESID 157 (S): N 122.663 122.663 114.539 8.124 RESID 157 (S): HA 3.319 3.319 3.821 -0.502 RESID 157 (S): C 177.153 177.153 175.643 1.510 RESID 157 (S): CA 60.308 60.308 60.251 0.057 RESID 157 (S): CB 60.800 60.800 62.923 -2.123 RESID 157 (S): H 9.063 9.063 7.839 1.224 RESID 158 (K): N 116.410 116.410 120.037 -3.627 RESID 158 (K): HA 4.377 4.377 4.396 -0.019 RESID 158 (K): C 177.153 177.153 176.945 0.208 RESID 158 (K): CA 55.177 55.177 55.896 -0.719 RESID 158 (K): CB 32.322 32.322 32.395 -0.073 RESID 158 (K): H 7.272 7.272 7.591 -0.319 RESID 159 (S): N 116.638 116.638 116.150 0.488 RESID 159 (S): HA 4.349 4.349 4.400 -0.051 RESID 159 (S): C 174.921 174.921 175.804 -0.883 RESID 159 (S): CA 58.340 58.340 57.976 0.364 RESID 159 (S): CB 65.902 65.902 64.341 1.561 RESID 159 (S): H 7.961 7.961 7.953 0.008 RESID 160 (A): N 125.438 125.438 131.496 -6.058 RESID 160 (A): HA 4.051 4.051 4.071 -0.020 RESID 160 (A): CA 55.490 55.490 55.020 0.470 RESID 160 (A): CB 17.891 17.891 18.795 -0.904 RESID 160 (A): H 9.104 9.104 8.946 0.158 RESID 161 (Q): N 115.908 115.908 118.206 -2.298 RESID 161 (Q): HA 4.068 4.068 4.027 0.041 RESID 161 (Q): C 178.493 178.493 178.305 0.188 RESID 161 (Q): CA 59.003 59.003 58.339 0.664 RESID 161 (Q): CB 27.982 27.982 28.117 -0.136 RESID 161 (Q): H 8.868 8.868 8.419 0.449 RESID 162 (F): N 119.341 119.341 120.603 -1.262 RESID 162 (F): HA 3.822 3.822 4.115 -0.293 RESID 162 (F): C 176.967 176.967 177.303 -0.336 RESID 162 (F): CA 61.534 61.534 59.928 1.607 RESID 162 (F): CB 39.104 39.104 39.033 0.071 RESID 162 (F): H 7.836 7.836 8.501 -0.665 RESID 163 (K): N 119.558 119.558 120.232 -0.674 RESID 163 (K): HA 3.808 3.808 4.128 -0.320 RESID 163 (K): C 178.958 178.958 178.964 -0.006 RESID 163 (K): CA 60.893 60.893 59.105 1.788 RESID 163 (K): CB 31.421 31.421 32.185 -0.764 RESID 163 (K): H 8.566 8.566 7.846 0.720 RESID 164 (Q): N 116.718 116.718 119.689 -2.971 RESID 164 (Q): HA 4.040 4.040 4.062 -0.022 RESID 164 (Q): C 178.344 178.344 178.905 -0.561 RESID 164 (Q): CA 58.396 58.396 59.200 -0.804 RESID 164 (Q): CB 28.451 28.451 28.787 -0.336 RESID 164 (Q): H 7.521 7.521 8.040 -0.519 RESID 165 (I): N 121.324 121.324 120.057 1.267 RESID 165 (I): HA 3.343 3.343 3.713 -0.370 RESID 165 (I): C 177.730 177.730 177.325 0.405 RESID 165 (I): CA 65.350 65.350 64.868 0.482 RESID 165 (I): CB 38.083 38.083 37.971 0.112 RESID 165 (I): H 6.880 6.880 7.984 -1.104 RESID 166 (F): N 121.586 121.586 121.716 -0.130 RESID 166 (F): HA 3.449 3.449 3.606 -0.157 RESID 166 (F): C 177.228 177.228 177.288 -0.060 RESID 166 (F): CA 59.661 59.661 61.213 -1.552 RESID 166 (F): CB 38.731 38.731 38.502 0.229 RESID 166 (F): H 8.541 8.541 7.941 0.600 RESID 167 (A): N 121.948 121.948 120.965 0.983 RESID 167 (A): HA 3.555 3.555 3.790 -0.235 RESID 167 (A): C 178.623 178.623 178.624 -0.001 RESID 167 (A): CA 54.428 54.428 54.265 0.163 RESID 167 (A): CB 17.959 17.959 18.233 -0.274 RESID 167 (A): H 8.171 8.171 8.250 -0.079 RESID 168 (K): N 115.207 115.207 119.490 -4.283 RESID 168 (K): HA 4.202 4.202 4.060 0.142 RESID 168 (K): C 178.697 178.697 178.108 0.589 RESID 168 (K): CA 57.524 57.524 58.079 -0.555 RESID 168 (K): CB 34.032 34.032 33.040 0.992 RESID 168 (K): H 6.942 6.942 7.799 -0.857 RESID 169 (E): N 116.644 116.644 111.871 4.773 RESID 169 (E): HA 4.277 4.277 4.534 -0.257 RESID 169 (E): C 176.632 176.632 177.629 -0.997 RESID 169 (E): CA 57.501 57.501 56.433 1.068 RESID 169 (E): CB 31.061 31.061 31.011 0.050 RESID 169 (E): H 8.353 8.353 8.340 0.013 RESID 170 (G): N 105.844 105.844 109.640 -3.796 RESID 170 (G): C 172.799 172.799 175.235 -2.436 RESID 170 (G): CA 45.537 45.537 46.780 -1.243 RESID 170 (G): H 7.613 7.613 7.842 -0.229 RESID 171 (R): N 114.317 114.317 120.112 -5.795 RESID 171 (R): HA 4.273 4.273 4.110 0.163 RESID 171 (R): C 179.293 179.293 178.079 1.214 RESID 171 (R): CA 55.987 55.987 57.916 -1.929 RESID 171 (R): CB 29.044 29.044 29.147 -0.103 RESID 171 (R): H 7.376 7.376 7.816 -0.440 RESID 172 (S): N 116.379 116.379 117.194 -0.815 RESID 172 (S): HA 4.238 4.238 4.218 0.020 RESID 172 (S): C 173.506 173.506 175.239 -1.733 RESID 172 (S): CA 60.784 60.784 61.372 -0.588 RESID 172 (S): CB 64.029 64.029 62.802 1.227 RESID 172 (S): H 8.010 8.010 7.826 0.184 RESID 173 (L): N 121.770 121.770 117.977 3.793 RESID 173 (L): HA 4.437 4.437 4.290 0.147 RESID 173 (L): C 177.135 177.135 178.346 -1.211 RESID 173 (L): CA 53.196 53.196 54.965 -1.769 RESID 173 (L): CB 42.945 42.945 42.203 0.742 RESID 173 (L): H 9.088 9.088 7.267 1.821 RESID 174 (G): N 107.190 107.190 107.344 -0.154 RESID 174 (G): C 172.948 172.948 174.951 -2.003 RESID 174 (G): CA 44.128 44.128 46.259 -2.131 RESID 174 (G): H 7.469 7.469 8.480 -1.011 RESID 175 (N): N 118.367 118.367 122.225 -3.858 RESID 175 (N): HA 4.470 4.470 4.924 -0.454 RESID 175 (N): CA 52.746 52.746 51.542 1.204 RESID 175 (N): CB 37.257 37.257 37.394 -0.137 RESID 175 (N): H 8.703 8.703 7.983 0.720 RESID 176 (V): N 112.568 112.568 119.152 -6.584 RESID 176 (V): HA 3.465 3.465 3.817 -0.352 RESID 176 (V): C 177.265 177.265 177.424 -0.159 RESID 176 (V): CA 66.565 66.565 65.979 0.586 RESID 176 (V): CB 31.630 31.630 31.526 0.104 RESID 176 (V): H 8.228 8.228 8.148 0.080 RESID 177 (N): N 117.588 117.588 117.649 -0.061 RESID 177 (N): HA 4.678 4.678 4.560 0.118 RESID 177 (N): C 173.190 173.190 176.608 -3.418 RESID 177 (N): CA 53.826 53.826 55.453 -1.627 RESID 177 (N): CB 37.790 37.790 38.019 -0.229 RESID 177 (N): H 8.642 8.642 8.642 -0.000 RESID 178 (Y): N 119.568 119.568 118.160 1.408 RESID 178 (Y): HA 4.914 4.914 4.677 0.237 RESID 178 (Y): CA 59.609 59.609 59.077 0.532 RESID 178 (Y): CB 41.395 41.395 39.606 1.789 RESID 178 (Y): H 8.018 8.018 8.108 -0.090 RESID 179 (L): N 118.867 118.867 116.866 2.001 RESID 179 (L): HA 4.116 4.116 4.572 -0.456 RESID 179 (L): CA 57.857 57.857 56.721 1.136 RESID 179 (L): CB 41.804 41.804 41.940 -0.136 RESID 179 (L): H 8.437 8.437 8.528 -0.091 RESID 180 (G): N 93.079 93.079 105.251 -12.172 RESID 180 (G): CA 45.666 45.666 45.983 -0.317 RESID 180 (G): H 6.538 6.538 8.224 -1.686 RESID 181 (V): N 116.071 116.071 119.586 -3.515 RESID 181 (V): HA 4.071 4.071 4.013 0.058 RESID 181 (V): C 175.014 175.014 174.997 0.017 RESID 181 (V): CA 62.661 62.661 63.405 -0.744 RESID 181 (V): CB 34.392 34.392 33.086 1.306 RESID 181 (V): H 6.878 6.878 7.641 -0.763 RESID 182 (Y): N 120.167 120.167 116.599 3.568 RESID 182 (Y): HA 5.113 5.113 4.905 0.207 RESID 182 (Y): C 173.916 173.916 173.644 0.272 RESID 182 (Y): CA 54.006 54.006 55.292 -1.286 RESID 182 (Y): CB 38.983 38.983 39.679 -0.696 RESID 182 (Y): H 7.172 7.172 7.676 -0.504 RESID 183 (P): HA 3.543 3.543 4.548 -1.005 RESID 183 (P): CA 65.350 65.350 64.625 0.725 RESID 183 (P): CB 30.310 30.310 32.513 -2.203 RESID 184 (E): N 117.726 117.726 118.520 -0.794 RESID 184 (E): HA 4.168 4.168 4.008 0.160 RESID 184 (E): C 180.893 180.893 178.218 2.675 RESID 184 (E): CA 59.139 59.139 59.650 -0.511 RESID 184 (E): CB 27.376 27.376 27.930 -0.554 RESID 184 (E): H 10.713 10.713 8.998 1.715 RESID 185 (E): N 120.258 120.258 119.863 0.395 RESID 185 (E): HA 4.636 4.636 3.982 0.654 RESID 185 (E): CA 57.698 57.698 58.915 -1.217 RESID 185 (E): CB 28.284 28.284 29.304 -1.020 RESID 185 (E): H 7.568 7.568 7.564 0.004 RESID 186 (F): N 120.489 120.489 121.552 -1.063 RESID 186 (F): HA 4.425 4.425 4.326 0.099 RESID 186 (F): C 178.754 178.754 177.454 1.300 RESID 186 (F): CA 62.837 62.837 59.978 2.859 RESID 186 (F): CB 39.254 39.254 38.742 0.512 RESID 186 (F): H 8.083 8.083 7.657 0.426 RESID 187 (F): N 119.450 119.450 121.749 -2.299 RESID 187 (F): HA 3.517 3.517 4.157 -0.640 RESID 187 (F): C 175.051 175.051 176.930 -1.879 RESID 187 (F): CA 62.817 62.817 61.731 1.086 RESID 187 (F): CB 39.434 39.434 38.895 0.538 RESID 187 (F): H 9.290 9.290 8.571 0.719 RESID 188 (A): N 120.314 120.314 120.956 -0.642 RESID 188 (A): HA 3.347 3.347 3.606 -0.259 RESID 188 (A): C 178.270 178.270 179.282 -1.012 RESID 188 (A): CA 54.429 54.429 55.177 -0.748 RESID 188 (A): CB 15.422 15.422 17.396 -1.974 RESID 188 (A): H 7.053 7.053 8.200 -1.147 RESID 189 (E): N 117.628 117.628 119.131 -1.503 RESID 189 (E): HA 4.627 4.627 4.399 0.228 RESID 189 (E): C 179.311 179.311 179.014 0.297 RESID 189 (E): CA 58.192 58.192 59.402 -1.210 RESID 189 (E): CB 30.877 30.877 30.035 0.842 RESID 189 (E): H 8.455 8.455 8.417 0.038 RESID 190 (S): N 116.773 116.773 116.355 0.418 RESID 190 (S): HA 3.719 3.719 4.279 -0.560 RESID 190 (S): C 175.377 175.377 176.446 -1.069 RESID 190 (S): CA 63.539 63.539 62.362 1.177 RESID 190 (S): CB 61.831 61.831 62.764 -0.933 RESID 190 (S): H 8.292 8.292 8.281 0.011 RESID 191 (F): N 123.881 123.881 123.355 0.526 RESID 191 (F): HA 3.490 3.490 4.027 -0.537 RESID 191 (F): C 176.871 176.871 176.468 0.403 RESID 191 (F): CA 61.614 61.614 61.478 0.135 RESID 191 (F): CB 39.331 39.331 38.620 0.711 RESID 191 (F): H 8.204 8.204 8.424 -0.220 RESID 192 (A): N 119.956 119.956 122.810 -2.854 RESID 192 (A): HA 4.044 4.044 4.037 0.007 RESID 192 (A): C 178.902 178.902 179.249 -0.347 RESID 192 (A): CA 55.939 55.939 55.315 0.624 RESID 192 (A): CB 17.827 17.827 18.210 -0.383 RESID 192 (A): H 7.940 7.940 8.393 -0.453 RESID 193 (Y): N 116.693 116.693 118.473 -1.780 RESID 193 (Y): HA 3.742 3.742 4.121 -0.379 RESID 193 (Y): C 178.863 178.863 177.994 0.869 RESID 193 (Y): CA 61.974 61.974 62.870 -0.896 RESID 193 (Y): CB 39.254 39.254 38.299 0.955 RESID 193 (Y): H 8.768 8.768 8.629 0.139 RESID 194 (Y): N 118.118 118.118 119.689 -1.571 RESID 194 (Y): HA 3.456 3.456 3.944 -0.488 RESID 194 (Y): C 177.842 177.842 176.537 1.305 RESID 194 (Y): CA 61.927 61.927 61.716 0.211 RESID 194 (Y): CB 38.190 38.190 38.470 -0.280 RESID 194 (Y): H 8.578 8.578 8.031 0.547 RESID 195 (Y): N 110.741 110.741 112.452 -1.711 RESID 195 (Y): HA 4.285 4.285 4.554 -0.269 RESID 195 (Y): C 176.558 176.558 176.604 -0.046 RESID 195 (Y): CA 60.578 60.578 58.677 1.901 RESID 195 (Y): CB 40.563 40.563 38.942 1.621 RESID 195 (Y): H 7.407 7.407 7.845 -0.438 RESID 196 (L): N 123.204 123.204 121.305 1.899 RESID 196 (L): HA 3.936 3.936 4.248 -0.312 RESID 196 (L): C 175.572 175.572 176.288 -0.716 RESID 196 (L): CA 60.628 60.628 56.544 4.085 RESID 196 (L): CB 39.074 39.074 43.154 -4.080 RESID 196 (L): H 8.020 8.020 8.264 -0.244 RESID 197 (N): N 108.934 108.934 111.479 -2.545 RESID 197 (N): HA 4.531 4.531 4.860 -0.329 RESID 197 (N): C 174.400 174.400 175.203 -0.803 RESID 197 (N): CA 52.724 52.724 52.407 0.317 RESID 197 (N): CB 38.972 38.972 39.494 -0.522 RESID 197 (N): H 7.504 7.504 7.687 -0.183 RESID 198 (Q): N 115.806 115.806 118.072 -2.266 RESID 198 (Q): HA 4.762 4.762 4.074 0.688 RESID 198 (Q): C 177.953 177.953 177.288 0.665 RESID 198 (Q): CA 58.778 58.778 58.946 -0.168 RESID 198 (Q): CB 28.809 28.809 28.352 0.457 RESID 198 (Q): H 8.529 8.529 8.765 -0.236 RESID 199 (D): N 121.708 121.708 120.488 1.220 RESID 199 (D): HA 4.433 4.433 4.472 -0.039 RESID 199 (D): C 179.572 179.572 177.998 1.574 RESID 199 (D): CA 57.520 57.520 57.644 -0.124 RESID 199 (D): CB 40.797 40.797 41.210 -0.413 RESID 199 (D): H 8.224 8.224 8.099 0.125 RESID 200 (T): N 115.219 115.219 114.500 0.719 RESID 200 (T): HA 3.934 3.934 4.125 -0.191 RESID 200 (T): CA 65.926 65.926 66.017 -0.091 RESID 200 (T): CB 69.726 69.726 68.536 1.190 RESID 200 (T): H 8.976 8.976 8.302 0.674 RESID 201 (N): N 124.674 124.674 120.087 4.587 RESID 201 (N): HA 4.007 4.007 4.448 -0.441 RESID 201 (N): C 176.632 176.632 177.335 -0.703 RESID 201 (N): CA 59.048 59.048 56.731 2.317 RESID 201 (N): CB 39.794 39.794 38.476 1.318 RESID 201 (N): H 8.195 8.195 8.249 -0.054 RESID 202 (S): N 113.621 113.621 116.239 -2.618 RESID 202 (S): HA 4.007 4.007 4.119 -0.112 RESID 202 (S): C 177.153 177.153 176.550 0.603 RESID 202 (S): CA 61.671 61.671 61.673 -0.002 RESID 202 (S): CB 62.751 62.751 62.654 0.097 RESID 202 (S): H 8.104 8.104 8.277 -0.173 RESID 203 (K): N 123.785 123.785 122.993 0.792 RESID 203 (K): HA 4.076 4.076 4.103 -0.027 RESID 203 (K): C 178.754 178.754 178.655 0.099 RESID 203 (K): CA 59.060 59.060 58.510 0.550 RESID 203 (K): CB 31.962 31.962 32.072 -0.110 RESID 203 (K): H 8.168 8.168 8.071 0.097 RESID 204 (L): N 120.459 120.459 120.669 -0.210 RESID 204 (L): HA 3.857 3.857 3.905 -0.048 RESID 204 (L): C 176.934 176.934 178.187 -1.253 RESID 204 (L): CA 58.546 58.546 58.545 0.001 RESID 204 (L): CB 41.573 41.573 41.856 -0.283 RESID 204 (L): H 8.355 8.355 8.566 -0.211 RESID 205 (K): N 117.936 117.936 119.055 -1.119 RESID 205 (K): HA 3.054 3.054 3.829 -0.775 RESID 205 (K): C 177.376 177.376 179.111 -1.735 RESID 205 (K): CA 59.609 59.609 58.988 0.621 RESID 205 (K): CB 32.115 32.115 31.887 0.228 RESID 205 (K): H 7.679 7.679 8.163 -0.484 RESID 206 (S): N 108.602 108.602 114.506 -5.904 RESID 206 (S): HA 4.119 4.119 4.274 -0.155 RESID 206 (S): C 175.683 175.683 176.062 -0.379 RESID 206 (S): CA 60.173 60.173 60.424 -0.251 RESID 206 (S): CB 63.504 63.504 63.493 0.011 RESID 206 (S): H 7.323 7.323 7.921 -0.598 RESID 207 (A): N 121.983 121.983 124.000 -2.017 RESID 207 (A): HA 4.297 4.297 4.194 0.103 RESID 207 (A): C 178.381 178.381 177.584 0.797 RESID 207 (A): CA 54.467 54.467 54.198 0.269 RESID 207 (A): CB 20.438 20.438 19.927 0.511 RESID 207 (A): H 8.249 8.249 8.261 -0.012 RESID 208 (C): N 113.484 113.484 115.015 -1.531 RESID 208 (C): HA 4.547 4.547 5.030 -0.483 RESID 208 (C): C 171.088 171.088 173.161 -2.073 RESID 208 (C): CA 55.009 55.009 55.794 -0.785 RESID 208 (C): CB 28.901 28.901 27.693 1.208 RESID 208 (C): H 8.628 8.628 8.325 0.303 RESID 209 (P): HA 4.338 4.338 4.416 -0.078 RESID 209 (P): CA 65.618 65.618 65.597 0.021 RESID 209 (P): CB 32.028 32.028 32.187 -0.159 RESID 210 (Q): N 122.597 122.597 117.799 4.798 RESID 210 (Q): HA 4.242 4.242 4.198 0.044 RESID 210 (Q): C 180.502 180.502 179.000 1.502 RESID 210 (Q): CA 59.678 59.678 58.834 0.844 RESID 210 (Q): CB 28.811 28.811 28.287 0.524 RESID 210 (Q): H 11.292 11.292 8.863 2.429 RESID 211 (T): N 125.894 125.894 118.154 7.740 RESID 211 (T): HA 3.715 3.715 4.182 -0.467 RESID 211 (T): CA 68.906 68.906 67.060 1.846 RESID 211 (T): CB 68.001 68.001 68.901 -0.900 RESID 211 (T): H 10.185 10.185 8.950 1.235 RESID 212 (Y): N 122.353 122.353 122.583 -0.230 RESID 212 (Y): HA 3.725 3.725 4.341 -0.616 RESID 212 (Y): C 177.135 177.135 177.424 -0.289 RESID 212 (Y): CA 63.414 63.414 61.689 1.725 RESID 212 (Y): CB 39.344 39.344 38.445 0.899 RESID 212 (Y): H 9.081 9.081 8.560 0.521 RESID 213 (S): N 112.623 112.623 114.881 -2.258 RESID 213 (S): HA 4.318 4.318 4.284 0.034 RESID 213 (S): C 176.260 176.260 176.592 -0.332 RESID 213 (S): CA 61.818 61.818 61.270 0.548 RESID 213 (S): CB 62.752 62.752 63.053 -0.301 RESID 213 (S): H 8.164 8.164 8.427 -0.263 RESID 214 (F): N 123.428 123.428 123.242 0.186 RESID 214 (F): HA 4.194 4.194 4.284 -0.090 RESID 214 (F): C 178.195 178.195 176.897 1.298 RESID 214 (F): CA 61.576 61.576 61.626 -0.050 RESID 214 (F): CB 39.614 39.614 39.485 0.129 RESID 214 (F): H 8.374 8.374 8.267 0.107 RESID 215 (L): N 119.958 119.958 119.034 0.924 RESID 215 (L): HA 3.683 3.683 3.884 -0.201 RESID 215 (L): C 179.981 179.981 178.792 1.189 RESID 215 (L): CA 57.697 57.697 57.802 -0.105 RESID 215 (L): CB 40.784 40.784 41.734 -0.950 RESID 215 (L): H 8.444 8.444 8.604 -0.160 RESID 216 (Q): N 121.480 121.480 118.784 2.696 RESID 216 (Q): HA 3.771 3.771 3.964 -0.193 RESID 216 (Q): C 179.051 179.051 176.994 2.057 RESID 216 (Q): CA 59.225 59.225 58.724 0.501 RESID 216 (Q): CB 29.684 29.684 28.584 1.100 RESID 216 (Q): H 8.502 8.502 8.704 -0.202 RESID 217 (N): N 116.472 116.472 116.111 0.361 RESID 217 (N): HA 4.327 4.327 4.575 -0.248 RESID 217 (N): C 177.562 177.562 176.435 1.127 RESID 217 (N): CA 55.639 55.639 54.945 0.694 RESID 217 (N): CB 38.444 38.444 38.169 0.275 RESID 217 (N): H 8.044 8.044 7.481 0.563 RESID 218 (L): N 121.399 121.399 119.452 1.947 RESID 218 (L): HA 3.842 3.842 4.174 -0.332 RESID 218 (L): C 177.414 177.414 177.267 0.147 RESID 218 (L): CA 56.948 56.948 56.209 0.739 RESID 218 (L): CB 42.894 42.894 42.527 0.367 RESID 218 (L): H 7.589 7.589 7.157 0.432 RESID 219 (A): N 117.806 117.806 119.360 -1.554 RESID 219 (A): HA 3.891 3.891 4.419 -0.528 RESID 219 (A): C 176.409 176.409 176.402 0.007 RESID 219 (A): CA 52.398 52.398 51.406 0.992 RESID 219 (A): CB 18.638 18.638 18.377 0.261 RESID 219 (A): H 6.789 6.789 7.795 -1.006 N HA C CA CB H RESID 30 (T): -2.854 0.180 0.227 -1.882 0.513 0.081 RESID 31 (I): 1.877 -0.198 -0.177 1.498 0.800 0.526 RESID 32 (Q): 0.190 -0.111 -0.136 0.179 0.139 -0.500 RESID 33 (Q): -0.035 0.117 0.074 -0.134 -0.485 0.041 RESID 34 (N): 1.167 -0.105 0.748 -0.324 -1.077 -0.041 RESID 35 (K): 1.288 -0.239 1.054 1.290 -0.824 0.251 RESID 36 (D): 3.392 -0.028 2.071 0.636 -1.169 0.322 RESID 37 (T): 4.583 -0.264 0.054 0.909 -1.183 0.685 RESID 38 (L): -2.533 0.072 0.807 0.017 0.124 0.174 RESID 39 (S): 2.459 0.326 -0.160 0.544 -0.297 0.396 RESID 40 (Q): 1.641 0.162 -1.285 -1.043 0.144 -0.191 RESID 41 (I): 6.099 -0.123 -0.634 1.862 1.129 -0.100 RESID 42 (V): -2.231 0.062 0.820 -0.213 -1.694 0.180 RESID 43 (V): 5.699 -0.145 1.336 0.572 -1.239 0.285 RESID 44 (F): 0.507 -0.580 -0.995 2.240 -1.228 0.304 RESID 45 (P): ----- 0.088 ----- -0.333 -0.716 ----- RESID 46 (T): -1.137 -0.206 -0.467 0.113 0.548 -0.080 RESID 47 (G): 1.028 ----- -0.548 0.631 ----- 0.161 RESID 48 (N): ----- -0.024 ----- 0.112 -0.191 ----- RESID 49 (Y): -1.364 -0.101 -1.048 -0.401 -0.578 -0.343 RESID 50 (D): -3.739 -0.158 -1.532 -0.157 -0.816 -0.101 RESID 51 (K): 4.196 -0.162 0.017 0.767 0.077 0.015 RESID 52 (N): -1.595 -0.121 1.257 -0.181 -0.897 0.179 RESID 53 (E): 1.402 0.248 0.051 -2.083 -1.137 -0.478 RESID 54 (A): 0.071 0.019 -0.404 0.093 0.214 0.034 RESID 55 (N): -3.342 -0.082 0.156 0.450 -0.306 0.455 RESID 56 (A): 1.219 0.064 0.289 0.222 -0.426 -0.304 RESID 57 (M): -0.613 -0.156 -0.276 -0.367 1.804 -0.521 RESID 58 (V): 0.445 -0.308 -0.616 0.774 -0.308 -0.577 RESID 59 (N): -1.769 -0.239 0.893 -0.608 -0.963 -0.387 RESID 60 (R): 0.577 0.023 1.574 1.484 0.624 -0.429 RESID 61 (L): 2.415 -0.577 -1.027 1.033 0.273 -0.060 RESID 62 (A): -4.833 -0.354 -3.045 -1.206 -1.201 -0.387 RESID 63 (N): -0.586 -0.009 0.768 -0.504 1.306 -0.837 RESID 64 (I): 1.426 -1.609 -2.750 0.381 -0.829 0.210 RESID 65 (D): ----- -0.433 ----- 2.546 -1.197 -2.965 RESID 66 (G): 4.356 ----- -0.082 2.043 ----- 0.519 RESID 67 (K): -1.425 -0.017 2.295 0.186 -0.499 0.349 RESID 68 (Y): 0.299 -0.216 1.536 0.541 -0.046 -0.188 RESID 69 (L): -5.875 0.175 -0.159 -0.841 0.204 -0.042 RESID 70 (N): 0.342 -0.020 0.507 -0.142 -0.768 0.435 RESID 71 (A): -1.658 0.139 1.113 0.220 0.672 -0.139 RESID 72 (L): 1.513 -0.087 -0.436 0.869 -0.892 -0.421 RESID 73 (K): -0.720 0.203 1.283 -0.268 -0.155 -0.239 RESID 74 (Q): 4.374 -0.244 -0.221 0.700 -0.768 0.412 RESID 75 (N): -1.453 -0.295 -1.006 0.867 0.534 -0.199 RESID 76 (N): -0.573 0.081 -0.703 0.240 -0.595 0.284 RESID 77 (L): -1.703 -0.159 -0.349 1.055 1.823 -0.028 RESID 78 (K): -0.756 0.812 ----- -1.813 0.046 0.297 RESID 79 (I): 1.086 -0.323 -0.629 1.552 2.848 -0.281 RESID 80 (K): -1.332 -0.066 -0.105 0.827 -0.223 -0.245 RESID 81 (L): -3.064 -0.090 0.057 -1.268 -1.463 -0.255 RESID 82 (L): 1.442 -0.086 2.542 -0.979 -1.244 0.242 RESID 83 (S): -0.233 0.098 -0.343 -0.276 0.344 0.402 RESID 84 (G): 2.186 ----- -1.604 -0.318 ----- -0.741 RESID 85 (K): -3.075 -0.448 2.312 0.797 0.498 -0.076 RESID 86 (L): 2.404 -0.623 -1.158 1.017 0.203 0.922 RESID 87 (T): -14.299 -0.730 -2.613 -3.610 -0.199 -2.074 RESID 88 (D): -4.194 0.097 1.020 -1.125 -0.116 -1.403 RESID 89 (E): -1.423 -0.132 -0.186 -1.354 -0.348 -0.494 RESID 90 (K): -2.168 -0.187 1.350 0.909 0.464 -0.146 RESID 91 (E): -1.265 -0.118 -1.889 0.606 -1.604 1.647 RESID 92 (Y): -3.128 -0.054 -1.123 -0.672 0.426 -0.672 RESID 93 (A): 0.281 -0.178 2.154 0.326 -0.625 -0.565 RESID 94 (Y): 2.002 -0.230 -0.215 1.964 -1.643 -0.042 RESID 95 (L): 2.021 -0.458 0.126 0.548 -1.269 -0.576 RESID 96 (K): 0.396 -0.003 0.835 -1.155 0.152 -0.682 RESID 97 (G): 9.825 ----- -1.175 1.412 ----- 1.293 RESID 98 (V): 4.435 -0.024 -0.673 -0.562 -0.625 0.769 RESID 99 (V): 4.302 -0.328 -0.106 1.932 0.671 0.432 RESID 100 (P): ----- -0.350 ----- -0.069 -0.619 ----- RESID 101 (K): -0.185 0.120 0.065 0.898 0.249 -0.062 RESID 102 (G): 1.793 ----- 0.838 0.275 ----- 0.242 RESID 103 (W): -0.643 -0.335 0.077 0.838 -0.926 -0.182 RESID 104 (E): 5.924 -0.178 0.366 2.267 -0.768 1.303 RESID 105 (G): ----- ----- ----- -0.121 ----- ----- RESID 106 (T): -4.172 -0.171 0.214 1.360 0.255 0.289 RESID 107 (G): -1.024 ----- -1.092 0.138 ----- 0.016 RESID 108 (K): -0.410 0.306 0.208 -1.142 2.294 0.116 RESID 109 (T): -2.015 -0.130 0.470 0.457 0.561 0.768 RESID 110 (W): -1.862 -0.296 -1.272 0.518 0.694 -0.029 RESID 111 (D): -4.823 -0.137 ----- -0.712 0.153 -0.089 RESID 112 (D): -2.520 -0.327 0.363 1.275 1.099 0.104 RESID 113 (V): 4.153 -0.169 1.507 0.217 -1.484 -0.158 RESID 114 (P): ----- -0.621 ----- 0.122 -0.710 ----- RESID 115 (G): -1.832 ----- ----- 0.623 ----- -0.736 RESID 116 (L): 5.341 -0.664 ----- 1.506 1.368 -0.055 RESID 117 (G): 6.711 ----- ----- 1.455 ----- 0.097 RESID 118 (G): 1.098 ----- ----- 0.719 ----- -1.529 RESID 119 (S): 1.879 ----- ----- 1.412 -0.110 0.187 RESID 120 (T): -2.730 -0.024 ----- -1.008 0.743 0.268 RESID 121 (V): 1.511 -0.088 ----- 2.088 0.888 0.028 RESID 122 (A): 1.458 -0.089 ----- 0.682 -1.203 0.093 RESID 123 (L): -2.229 -0.027 -0.011 -0.251 0.780 -0.407 RESID 124 (R): -2.004 -0.445 -0.782 3.818 1.293 0.034 RESID 125 (I): 0.356 0.077 -0.081 0.147 0.992 0.184 RESID 126 (G): 1.449 ----- 0.370 -1.314 ----- -0.135 RESID 127 (F): -1.361 0.144 -3.164 -0.382 -0.988 -0.143 RESID 128 (S): 0.433 0.042 ----- 3.806 0.476 0.211 RESID 129 (N): -4.290 -0.193 -1.539 0.060 -1.087 0.650 RESID 130 (K): -3.527 -0.369 -0.050 0.776 1.374 -0.915 RESID 131 (G): 0.038 ----- 1.132 -0.192 ----- -0.144 RESID 132 (K): 0.254 0.546 -1.853 -1.955 -1.625 0.210 RESID 133 (G): -6.054 ----- -0.386 -0.795 ----- -0.890 RESID 134 (H): -0.566 -0.163 0.355 1.010 1.311 -0.072 RESID 135 (D): 2.326 0.336 ----- -0.126 1.184 0.377 RESID 136 (A): 9.575 0.193 ----- -0.064 0.894 3.785 RESID 137 (I): 2.489 -0.088 ----- -1.392 -0.371 2.772 RESID 138 (N): -1.816 -0.088 0.024 1.643 2.510 -1.117 RESID 139 (L): 1.780 -0.863 ----- 1.555 1.775 0.633 RESID 140 (E): -3.087 -0.019 ----- -0.779 0.325 1.725 RESID 141 (L): 2.794 -0.063 -1.293 1.381 0.183 1.084 RESID 142 (H): -3.421 -0.264 ----- -0.358 -1.404 -1.082 RESID 143 (E): -4.236 0.051 ----- -0.476 -0.224 0.453 RESID 144 (T): -1.728 -0.334 ----- 1.293 -1.795 -0.413 RESID 145 (A): 0.549 -0.875 0.253 0.706 2.008 -0.591 RESID 146 (H): -4.876 0.430 ----- -2.403 -1.182 -1.262 RESID 147 (A): 0.891 0.509 ----- -0.512 -0.228 -0.485 RESID 148 (I): 0.012 -0.191 ----- 0.209 0.376 0.120 RESID 149 (D): -1.309 -0.015 -1.531 -0.700 1.209 0.482 RESID 150 (H): -4.373 0.004 -1.500 -0.235 -0.601 -0.334 RESID 151 (I): -3.421 -0.476 -0.061 -0.735 -0.940 0.950 RESID 152 (V): -0.746 0.021 -0.150 -0.745 -0.285 -0.385 RESID 153 (L): -4.100 0.242 0.125 -1.742 0.445 -0.311 RESID 154 (N): 1.384 -0.138 -0.009 0.274 1.148 -0.660 RESID 155 (D): 2.909 -0.417 1.717 0.196 0.147 0.627 RESID 156 (I): 4.178 0.326 1.349 0.644 -0.204 -1.170 RESID 157 (S): 8.124 -0.502 1.510 0.057 -2.123 1.224 RESID 158 (K): -3.627 -0.019 0.208 -0.719 -0.073 -0.319 RESID 159 (S): 0.488 -0.051 -0.883 0.364 1.561 0.008 RESID 160 (A): -6.058 -0.020 ----- 0.470 -0.904 0.158 RESID 161 (Q): -2.298 0.041 0.188 0.664 -0.136 0.449 RESID 162 (F): -1.262 -0.293 -0.336 1.607 0.071 -0.665 RESID 163 (K): -0.674 -0.320 -0.006 1.788 -0.764 0.720 RESID 164 (Q): -2.971 -0.022 -0.561 -0.804 -0.336 -0.519 RESID 165 (I): 1.267 -0.370 0.405 0.482 0.112 -1.104 RESID 166 (F): -0.130 -0.157 -0.060 -1.552 0.229 0.600 RESID 167 (A): 0.983 -0.235 -0.001 0.163 -0.274 -0.079 RESID 168 (K): -4.283 0.142 0.589 -0.555 0.992 -0.857 RESID 169 (E): 4.773 -0.257 -0.997 1.068 0.050 0.013 RESID 170 (G): -3.796 ----- -2.436 -1.243 ----- -0.229 RESID 171 (R): -5.795 0.163 1.214 -1.929 -0.103 -0.440 RESID 172 (S): -0.815 0.020 -1.733 -0.588 1.227 0.184 RESID 173 (L): 3.793 0.147 -1.211 -1.769 0.742 1.821 RESID 174 (G): -0.154 ----- -2.003 -2.131 ----- -1.011 RESID 175 (N): -3.858 -0.454 ----- 1.204 -0.137 0.720 RESID 176 (V): -6.584 -0.352 -0.159 0.586 0.104 0.080 RESID 177 (N): -0.061 0.118 -3.418 -1.627 -0.229 -0.000 RESID 178 (Y): 1.408 0.237 ----- 0.532 1.789 -0.090 RESID 179 (L): 2.001 -0.456 ----- 1.136 -0.136 -0.091 RESID 180 (G): -12.172 ----- ----- -0.317 ----- -1.686 RESID 181 (V): -3.515 0.058 0.017 -0.744 1.306 -0.763 RESID 182 (Y): 3.568 0.207 0.272 -1.286 -0.696 -0.504 RESID 183 (P): ----- -1.005 ----- 0.725 -2.203 ----- RESID 184 (E): -0.794 0.160 2.675 -0.511 -0.554 1.715 RESID 185 (E): 0.395 0.654 ----- -1.217 -1.020 0.004 RESID 186 (F): -1.063 0.099 1.300 2.859 0.512 0.426 RESID 187 (F): -2.299 -0.640 -1.879 1.086 0.538 0.719 RESID 188 (A): -0.642 -0.259 -1.012 -0.748 -1.974 -1.147 RESID 189 (E): -1.503 0.228 0.297 -1.210 0.842 0.038 RESID 190 (S): 0.418 -0.560 -1.069 1.177 -0.933 0.011 RESID 191 (F): 0.526 -0.537 0.403 0.135 0.711 -0.220 RESID 192 (A): -2.854 0.007 -0.347 0.624 -0.383 -0.453 RESID 193 (Y): -1.780 -0.379 0.869 -0.896 0.955 0.139 RESID 194 (Y): -1.571 -0.488 1.305 0.211 -0.280 0.547 RESID 195 (Y): -1.711 -0.269 -0.046 1.901 1.621 -0.438 RESID 196 (L): 1.899 -0.312 -0.716 4.085 -4.080 -0.244 RESID 197 (N): -2.545 -0.329 -0.803 0.317 -0.522 -0.183 RESID 198 (Q): -2.266 0.688 0.665 -0.168 0.457 -0.236 RESID 199 (D): 1.220 -0.039 1.574 -0.124 -0.413 0.125 RESID 200 (T): 0.719 -0.191 ----- -0.091 1.190 0.674 RESID 201 (N): 4.587 -0.441 -0.703 2.317 1.318 -0.054 RESID 202 (S): -2.618 -0.112 0.603 -0.002 0.097 -0.173 RESID 203 (K): 0.792 -0.027 0.099 0.550 -0.110 0.097 RESID 204 (L): -0.210 -0.048 -1.253 0.001 -0.283 -0.211 RESID 205 (K): -1.119 -0.775 -1.735 0.621 0.228 -0.484 RESID 206 (S): -5.904 -0.155 -0.379 -0.251 0.011 -0.598 RESID 207 (A): -2.017 0.103 0.797 0.269 0.511 -0.012 RESID 208 (C): -1.531 -0.483 -2.073 -0.785 1.208 0.303 RESID 209 (P): ----- -0.078 ----- 0.021 -0.159 ----- RESID 210 (Q): 4.798 0.044 1.502 0.844 0.524 2.429 RESID 211 (T): 7.740 -0.467 ----- 1.846 -0.900 1.235 RESID 212 (Y): -0.230 -0.616 -0.289 1.725 0.899 0.521 RESID 213 (S): -2.258 0.034 -0.332 0.548 -0.301 -0.263 RESID 214 (F): 0.186 -0.090 1.298 -0.050 0.129 0.107 RESID 215 (L): 0.924 -0.201 1.189 -0.105 -0.950 -0.160 RESID 216 (Q): 2.696 -0.193 2.057 0.501 1.100 -0.202 RESID 217 (N): 0.361 -0.248 1.127 0.694 0.275 0.563 RESID 218 (L): 1.947 -0.332 0.147 0.739 0.367 0.432 RESID 219 (A): -1.554 -0.528 0.007 0.992 0.261 -1.006 DATA CS_STAT_INFO N RMS: 3.284 ppm Count: 183 Average Difference: 0.241 +/- 3.284 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 205 Average Difference: 0.109 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 153 Average Difference: 0.065 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 191 Average Difference: -0.222 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 175 Average Difference: 0.023 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.751 ppm Count: 184 Average Difference: -0.007 +/- 0.753 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 118.987 -2.601 RESID 29 (T): HA 4.221 4.221 4.283 -0.062 RESID 29 (T): C 176.111 176.111 176.702 -0.591 RESID 29 (T): CA 64.034 64.034 66.010 -1.976 RESID 29 (T): CB 68.958 68.958 68.611 0.347 RESID 29 (T): H 8.428 8.428 7.966 0.462 RESID 30 (T): N 116.312 116.312 118.351 -2.039 RESID 30 (T): HA 4.111 4.111 4.143 -0.032 RESID 30 (T): C 175.925 175.925 176.286 -0.361 RESID 30 (T): CA 64.324 64.324 67.537 -3.213 RESID 30 (T): CB 69.180 69.180 68.584 0.596 RESID 30 (T): H 8.171 8.171 8.461 -0.290 RESID 31 (I): N 121.502 121.502 120.566 0.936 RESID 31 (I): HA 3.796 3.796 4.049 -0.253 RESID 31 (I): C 177.823 177.823 178.114 -0.291 RESID 31 (I): CA 64.297 64.297 61.866 2.431 RESID 31 (I): CB 37.118 37.118 36.465 0.653 RESID 31 (I): H 7.928 7.928 7.412 0.516 RESID 32 (Q): N 119.789 119.789 119.977 -0.188 RESID 32 (Q): HA 3.868 3.868 3.922 -0.054 RESID 32 (Q): C 178.493 178.493 178.975 -0.482 RESID 32 (Q): CA 59.085 59.085 59.665 -0.580 RESID 32 (Q): CB 28.306 28.306 28.485 -0.179 RESID 32 (Q): H 8.089 8.089 8.136 -0.047 RESID 33 (Q): N 119.307 119.307 118.886 0.421 RESID 33 (Q): HA 4.114 4.114 3.955 0.159 RESID 33 (Q): C 178.697 178.697 178.395 0.302 RESID 33 (Q): CA 58.895 58.895 59.699 -0.804 RESID 33 (Q): CB 28.105 28.105 28.629 -0.524 RESID 33 (Q): H 8.137 8.137 8.429 -0.292 RESID 34 (N): N 119.981 119.981 118.043 1.938 RESID 34 (N): HA 4.362 4.362 4.473 -0.111 RESID 34 (N): C 178.325 178.325 177.462 0.863 RESID 34 (N): CA 55.425 55.425 55.773 -0.348 RESID 34 (N): CB 36.977 36.977 38.005 -1.028 RESID 34 (N): H 8.415 8.415 7.981 0.434 RESID 35 (K): N 121.518 121.518 120.655 0.863 RESID 35 (K): HA 3.832 3.832 4.067 -0.235 RESID 35 (K): C 179.349 179.349 178.107 1.242 RESID 35 (K): CA 60.893 60.893 59.691 1.202 RESID 35 (K): CB 31.599 31.599 32.513 -0.914 RESID 35 (K): H 8.702 8.702 8.481 0.221 RESID 36 (D): N 122.322 122.322 119.482 2.840 RESID 36 (D): HA 4.446 4.446 4.451 -0.005 RESID 36 (D): C 180.130 180.130 178.070 2.060 RESID 36 (D): CA 57.748 57.748 57.495 0.254 RESID 36 (D): CB 39.817 39.817 40.905 -1.088 RESID 36 (D): H 8.175 8.175 8.093 0.082 RESID 37 (T): N 121.354 121.354 116.927 4.427 RESID 37 (T): HA 3.843 3.843 4.085 -0.242 RESID 37 (T): C 176.949 176.949 176.743 0.206 RESID 37 (T): CA 67.086 67.086 66.588 0.498 RESID 37 (T): CB 67.656 67.656 68.758 -1.102 RESID 37 (T): H 8.507 8.507 8.184 0.323 RESID 38 (L): N 119.940 119.940 121.758 -1.818 RESID 38 (L): HA 3.948 3.948 3.884 0.064 RESID 38 (L): C 178.790 178.790 178.126 0.664 RESID 38 (L): CA 58.147 58.147 58.096 0.051 RESID 38 (L): CB 41.414 41.414 41.657 -0.243 RESID 38 (L): H 8.688 8.688 8.558 0.130 RESID 39 (S): N 116.718 116.718 114.012 2.706 RESID 39 (S): HA 4.404 4.404 4.257 0.147 RESID 39 (S): C 175.739 175.739 175.640 0.099 RESID 39 (S): CA 61.659 61.659 61.045 0.614 RESID 39 (S): CB 62.751 62.751 62.667 0.084 RESID 39 (S): H 8.220 8.220 7.981 0.239 RESID 40 (Q): N 118.085 118.085 119.616 -1.531 RESID 40 (Q): HA 4.420 4.420 4.265 0.155 RESID 40 (Q): C 175.776 175.776 177.372 -1.596 RESID 40 (Q): CA 55.942 55.942 57.639 -1.697 RESID 40 (Q): CB 29.351 29.351 29.178 0.173 RESID 40 (Q): H 7.492 7.492 7.614 -0.122 RESID 41 (I): N 115.794 115.794 112.099 3.695 RESID 41 (I): HA 4.332 4.332 4.466 -0.134 RESID 41 (I): C 174.455 174.455 175.181 -0.726 RESID 41 (I): CA 62.334 62.334 61.024 1.310 RESID 41 (I): CB 41.413 41.413 39.886 1.527 RESID 41 (I): H 7.520 7.520 7.534 -0.014 RESID 42 (V): N 120.293 120.293 121.112 -0.819 RESID 42 (V): HA 4.476 4.476 4.790 -0.314 RESID 42 (V): C 175.683 175.683 174.624 1.059 RESID 42 (V): CA 62.351 62.351 60.690 1.661 RESID 42 (V): CB 31.716 31.716 33.492 -1.776 RESID 42 (V): H 8.052 8.052 7.737 0.315 RESID 43 (V): N 129.863 129.863 123.922 5.941 RESID 43 (V): HA 4.146 4.146 4.471 -0.325 RESID 43 (V): C 174.995 174.995 173.662 1.333 RESID 43 (V): CA 61.044 61.044 60.030 1.014 RESID 43 (V): CB 33.869 33.869 35.533 -1.664 RESID 43 (V): H 8.865 8.865 8.531 0.334 RESID 44 (F): N 126.292 126.292 127.180 -0.888 RESID 44 (F): HA 4.420 4.420 4.710 -0.290 RESID 44 (F): C 173.376 173.376 174.594 -1.218 RESID 44 (F): CA 56.797 56.797 55.828 0.969 RESID 44 (F): CB 37.723 37.723 38.861 -1.138 RESID 44 (F): H 8.624 8.624 8.376 0.248 RESID 45 (P): HA 4.592 4.592 4.431 0.161 RESID 45 (P): CA 62.577 62.577 62.615 -0.038 RESID 45 (P): CB 31.511 31.511 32.176 -0.665 RESID 46 (T): N 110.574 110.574 114.252 -3.678 RESID 46 (T): HA 4.366 4.366 4.159 0.207 RESID 46 (T): C 175.620 175.620 175.342 0.278 RESID 46 (T): CA 62.019 62.019 64.146 -2.127 RESID 46 (T): CB 69.784 69.784 69.000 0.784 RESID 46 (T): H 8.258 8.258 8.468 -0.210 RESID 47 (G): N 110.375 110.375 107.447 2.928 RESID 47 (G): C 173.358 173.358 173.272 0.086 RESID 47 (G): CA 44.476 44.476 44.524 -0.048 RESID 47 (G): H 8.077 8.077 8.123 -0.046 RESID 48 (N): HA 4.680 4.680 4.463 0.217 RESID 48 (N): CA 53.740 53.740 53.658 0.082 RESID 48 (N): CB 38.528 38.528 37.535 0.993 RESID 49 (Y): N 118.289 118.289 112.696 5.593 RESID 49 (Y): HA 4.698 4.698 4.888 -0.190 RESID 49 (Y): C 172.874 172.874 174.652 -1.778 RESID 49 (Y): CA 55.897 55.897 55.866 0.031 RESID 49 (Y): CB 39.307 39.307 40.496 -1.189 RESID 49 (Y): H 7.747 7.747 7.360 0.387 RESID 50 (D): N 118.670 118.670 124.330 -5.660 RESID 50 (D): HA 4.497 4.497 4.669 -0.172 RESID 50 (D): C 175.479 175.479 177.076 -1.597 RESID 50 (D): CA 53.106 53.106 54.428 -1.322 RESID 50 (D): CB 39.654 39.654 39.907 -0.253 RESID 50 (D): H 8.869 8.869 9.055 -0.186 RESID 51 (K): N 128.533 128.533 123.314 5.219 RESID 51 (K): HA 3.870 3.870 3.889 -0.019 RESID 51 (K): C 178.623 178.623 177.778 0.845 RESID 51 (K): CA 59.363 59.363 59.338 0.025 RESID 51 (K): CB 32.232 32.232 31.915 0.317 RESID 51 (K): H 7.997 7.997 7.762 0.235 RESID 52 (N): N 117.129 117.129 117.054 0.075 RESID 52 (N): HA 4.441 4.441 4.562 -0.121 RESID 52 (N): C 178.325 178.325 177.736 0.589 RESID 52 (N): CA 56.257 56.257 55.714 0.543 RESID 52 (N): CB 37.753 37.753 37.512 0.241 RESID 52 (N): H 8.194 8.194 8.507 -0.313 RESID 53 (E): N 123.137 123.137 120.879 2.258 RESID 53 (E): HA 4.392 4.392 4.218 0.174 RESID 53 (E): C 178.437 178.437 178.422 0.015 RESID 53 (E): CA 57.385 57.385 59.047 -1.662 RESID 53 (E): CB 28.631 28.631 29.426 -0.795 RESID 53 (E): H 8.005 8.005 7.811 0.194 RESID 54 (A): N 121.708 121.708 122.629 -0.921 RESID 54 (A): HA 4.164 4.164 4.186 -0.022 RESID 54 (A): C 179.080 179.080 179.705 -0.625 RESID 54 (A): CA 55.653 55.653 55.229 0.424 RESID 54 (A): CB 18.717 18.717 18.699 0.018 RESID 54 (A): H 8.428 8.428 8.303 0.125 RESID 55 (N): N 114.227 114.227 117.558 -3.331 RESID 55 (N): HA 4.483 4.483 4.544 -0.061 RESID 55 (N): C 177.637 177.637 177.343 0.294 RESID 55 (N): CA 55.932 55.932 56.063 -0.131 RESID 55 (N): CB 37.830 37.830 38.310 -0.480 RESID 55 (N): H 8.259 8.259 8.592 -0.333 RESID 56 (A): N 124.291 124.291 122.346 1.945 RESID 56 (A): HA 4.142 4.142 4.084 0.058 RESID 56 (A): C 180.223 180.223 179.833 0.390 RESID 56 (A): CA 55.383 55.383 55.158 0.225 RESID 56 (A): CB 17.921 17.921 18.342 -0.421 RESID 56 (A): H 7.923 7.923 7.818 0.105 RESID 57 (M): N 117.868 117.868 116.660 1.208 RESID 57 (M): HA 4.149 4.149 4.292 -0.143 RESID 57 (M): C 178.623 178.623 178.299 0.324 RESID 57 (M): CA 59.273 59.273 58.812 0.461 RESID 57 (M): CB 34.742 34.742 32.718 2.024 RESID 57 (M): H 7.947 7.947 8.380 -0.433 RESID 58 (V): N 118.931 118.931 121.058 -2.127 RESID 58 (V): HA 3.387 3.387 3.605 -0.218 RESID 58 (V): C 177.265 177.265 178.029 -0.764 RESID 58 (V): CA 67.555 67.555 66.525 1.030 RESID 58 (V): CB 31.151 31.151 30.932 0.219 RESID 58 (V): H 7.757 7.757 8.306 -0.549 RESID 59 (N): N 117.092 117.092 118.672 -1.580 RESID 59 (N): HA 4.215 4.215 4.426 -0.211 RESID 59 (N): C 178.139 178.139 177.281 0.858 RESID 59 (N): CA 56.197 56.197 56.909 -0.712 RESID 59 (N): CB 37.813 37.813 38.784 -0.971 RESID 59 (N): H 8.290 8.290 8.669 -0.379 RESID 60 (R): N 119.679 119.679 119.536 0.143 RESID 60 (R): HA 4.103 4.103 4.260 -0.157 RESID 60 (R): C 179.734 179.734 178.512 1.222 RESID 60 (R): CA 60.789 60.789 58.971 1.818 RESID 60 (R): CB 30.898 30.898 30.235 0.663 RESID 60 (R): H 7.739 7.739 8.241 -0.502 RESID 61 (L): N 119.644 119.644 117.519 2.125 RESID 61 (L): HA 3.842 3.842 4.159 -0.317 RESID 61 (L): C 177.786 177.786 178.259 -0.473 RESID 61 (L): CA 57.799 57.799 56.778 1.021 RESID 61 (L): CB 42.585 42.585 41.855 0.730 RESID 61 (L): H 8.027 8.027 7.986 0.041 RESID 62 (A): N 117.508 117.508 121.721 -4.213 RESID 62 (A): HA 3.775 3.775 4.145 -0.370 RESID 62 (A): C 175.981 175.981 178.815 -2.834 RESID 62 (A): CA 53.466 53.466 54.351 -0.885 RESID 62 (A): CB 17.557 17.557 19.034 -1.477 RESID 62 (A): H 7.817 7.817 8.062 -0.245 RESID 63 (N): N 114.803 114.803 114.526 0.277 RESID 63 (N): HA 4.596 4.596 4.644 -0.048 RESID 63 (N): C 177.060 177.060 174.269 2.791 RESID 63 (N): CA 53.748 53.748 53.618 0.130 RESID 63 (N): CB 39.344 39.344 37.730 1.614 RESID 63 (N): H 7.384 7.384 8.206 -0.822 RESID 64 (I): N 119.980 119.980 118.539 1.441 RESID 64 (I): HA 2.389 2.389 3.580 -1.191 RESID 64 (I): C 173.581 173.581 175.279 -1.698 RESID 64 (I): CA 63.025 63.025 60.943 2.082 RESID 64 (I): CB 37.345 37.345 38.473 -1.128 RESID 64 (I): H 7.580 7.580 7.572 0.008 RESID 65 (D): HA 4.267 4.267 4.737 -0.470 RESID 65 (D): CA 56.260 56.260 53.815 2.445 RESID 65 (D): CB 43.035 43.035 43.913 -0.878 RESID 65 (D): H 5.020 5.020 8.068 -3.048 RESID 66 (G): N 113.164 113.164 111.277 1.887 RESID 66 (G): C 175.423 175.423 175.547 -0.124 RESID 66 (G): CA 48.067 48.067 46.564 1.503 RESID 66 (G): H 9.138 9.138 8.694 0.444 RESID 67 (K): N 120.670 120.670 122.337 -1.667 RESID 67 (K): HA 3.974 3.974 3.861 0.113 RESID 67 (K): C 180.391 180.391 178.509 1.882 RESID 67 (K): CA 59.498 59.498 59.201 0.297 RESID 67 (K): CB 31.691 31.691 31.801 -0.110 RESID 67 (K): H 9.108 9.108 8.399 0.709 RESID 68 (Y): N 116.278 116.278 118.686 -2.408 RESID 68 (Y): HA 4.422 4.422 4.318 0.104 RESID 68 (Y): C 178.288 178.288 178.388 -0.100 RESID 68 (Y): CA 58.553 58.553 60.276 -1.723 RESID 68 (Y): CB 38.083 38.083 37.896 0.187 RESID 68 (Y): H 7.214 7.214 7.271 -0.057 RESID 69 (L): N 116.701 116.701 120.318 -3.617 RESID 69 (L): HA 3.806 3.806 3.936 -0.130 RESID 69 (L): C 178.344 178.344 179.011 -0.667 RESID 69 (L): CA 58.003 58.003 58.320 -0.317 RESID 69 (L): CB 41.414 41.414 41.231 0.183 RESID 69 (L): H 7.111 7.111 7.738 -0.627 RESID 70 (N): N 116.788 116.788 117.749 -0.961 RESID 70 (N): HA 4.221 4.221 4.439 -0.218 RESID 70 (N): C 177.432 177.432 177.613 -0.181 RESID 70 (N): CA 56.482 56.482 56.606 -0.124 RESID 70 (N): CB 37.925 37.925 38.488 -0.563 RESID 70 (N): H 8.900 8.900 8.498 0.402 RESID 71 (A): N 121.526 121.526 123.839 -2.313 RESID 71 (A): HA 4.234 4.234 4.157 0.077 RESID 71 (A): C 180.837 180.837 179.221 1.616 RESID 71 (A): CA 54.952 54.952 54.791 0.161 RESID 71 (A): CB 19.362 19.362 18.739 0.623 RESID 71 (A): H 7.214 7.214 7.823 -0.609 RESID 72 (L): N 120.223 120.223 118.609 1.614 RESID 72 (L): HA 3.786 3.786 3.876 -0.090 RESID 72 (L): C 178.474 178.474 178.891 -0.417 RESID 72 (L): CA 58.426 58.426 57.535 0.891 RESID 72 (L): CB 40.610 40.610 41.598 -0.988 RESID 72 (L): H 8.165 8.165 8.167 -0.002 RESID 73 (K): N 119.642 119.642 120.519 -0.877 RESID 73 (K): HA 4.067 4.067 3.885 0.182 RESID 73 (K): C 180.651 180.651 179.383 1.268 RESID 73 (K): CA 59.408 59.408 59.757 -0.349 RESID 73 (K): CB 32.025 32.025 32.260 -0.235 RESID 73 (K): H 7.828 7.828 8.256 -0.428 RESID 74 (Q): N 120.131 120.131 116.776 3.355 RESID 74 (Q): HA 3.999 3.999 4.157 -0.158 RESID 74 (Q): C 176.688 176.688 177.070 -0.382 RESID 74 (Q): CA 58.477 58.477 57.935 0.542 RESID 74 (Q): CB 28.201 28.201 28.660 -0.459 RESID 74 (Q): H 8.422 8.422 8.157 0.265 RESID 75 (N): N 114.522 114.522 115.978 -1.456 RESID 75 (N): HA 4.568 4.568 4.859 -0.291 RESID 75 (N): C 173.190 173.190 174.243 -1.053 RESID 75 (N): CA 54.040 54.040 53.250 0.790 RESID 75 (N): CB 39.974 39.974 39.267 0.707 RESID 75 (N): H 7.323 7.323 7.559 -0.236 RESID 76 (N): N 115.310 115.310 115.157 0.153 RESID 76 (N): HA 4.378 4.378 4.226 0.152 RESID 76 (N): C 173.469 173.469 173.648 -0.179 RESID 76 (N): CA 54.302 54.302 54.216 0.086 RESID 76 (N): CB 36.823 36.823 36.839 -0.016 RESID 76 (N): H 8.114 8.114 8.252 -0.138 RESID 77 (L): N 120.098 120.098 120.600 -0.502 RESID 77 (L): HA 4.237 4.237 4.654 -0.417 RESID 77 (L): C 175.721 175.721 176.205 -0.484 RESID 77 (L): CA 55.099 55.099 54.902 0.197 RESID 77 (L): CB 42.045 42.045 42.664 -0.619 RESID 77 (L): H 7.592 7.592 7.526 0.066 RESID 78 (K): N 122.536 122.536 125.621 -3.085 RESID 78 (K): HA 5.144 5.144 4.724 0.420 RESID 78 (K): CA 52.881 52.881 53.373 -0.492 RESID 78 (K): CB 33.427 33.427 34.013 -0.586 RESID 78 (K): H 8.044 8.044 7.980 0.064 RESID 79 (I): N 122.630 122.630 123.174 -0.544 RESID 79 (I): HA 4.228 4.228 4.649 -0.421 RESID 79 (I): C 174.139 174.139 174.723 -0.584 RESID 79 (I): CA 60.255 60.255 58.986 1.269 RESID 79 (I): CB 39.561 39.561 37.496 2.065 RESID 79 (I): H 8.163 8.163 8.931 -0.768 RESID 80 (K): N 127.357 127.357 127.917 -0.560 RESID 80 (K): HA 4.471 4.471 4.906 -0.435 RESID 80 (K): C 174.530 174.530 174.783 -0.253 RESID 80 (K): CA 55.821 55.821 54.510 1.311 RESID 80 (K): CB 33.978 33.978 35.439 -1.461 RESID 80 (K): H 8.610 8.610 8.966 -0.356 RESID 81 (L): N 124.666 124.666 127.282 -2.616 RESID 81 (L): HA 5.037 5.037 5.050 -0.013 RESID 81 (L): C 175.944 175.944 175.217 0.727 RESID 81 (L): CA 53.106 53.106 54.607 -1.501 RESID 81 (L): CB 41.533 41.533 43.071 -1.538 RESID 81 (L): H 8.209 8.209 8.646 -0.437 RESID 82 (L): N 120.621 120.621 122.030 -1.409 RESID 82 (L): HA 4.715 4.715 4.668 0.047 RESID 82 (L): C 177.786 177.786 176.175 1.611 RESID 82 (L): CA 53.241 53.241 54.112 -0.871 RESID 82 (L): CB 43.935 43.935 46.504 -2.568 RESID 82 (L): H 9.014 9.014 8.857 0.157 RESID 83 (S): N 115.904 115.904 116.695 -0.791 RESID 83 (S): HA 4.679 4.679 4.458 0.221 RESID 83 (S): C 174.827 174.827 173.432 1.395 RESID 83 (S): CA 57.899 57.899 57.386 0.513 RESID 83 (S): CB 64.191 64.191 63.724 0.467 RESID 83 (S): H 9.197 9.197 8.754 0.444 RESID 84 (G): N 112.888 112.888 108.405 4.483 RESID 84 (G): C 171.888 171.888 172.624 -0.736 RESID 84 (G): CA 44.193 44.193 44.495 -0.302 RESID 84 (G): H 7.442 7.442 7.434 0.008 RESID 85 (K): N 115.351 115.351 119.760 -4.409 RESID 85 (K): HA 3.856 3.856 4.230 -0.374 RESID 85 (K): C 179.758 179.758 178.368 1.390 RESID 85 (K): CA 56.482 56.482 56.576 -0.094 RESID 85 (K): CB 33.762 33.762 32.914 0.848 RESID 85 (K): H 8.114 8.114 8.263 -0.149 RESID 86 (L): N 124.335 124.335 125.410 -1.075 RESID 86 (L): HA 3.626 3.626 4.111 -0.485 RESID 86 (L): C 177.488 177.488 178.421 -0.933 RESID 86 (L): CA 58.958 58.958 58.599 0.359 RESID 86 (L): CB 42.734 42.734 42.216 0.518 RESID 86 (L): H 9.287 9.287 9.187 0.100 RESID 87 (T): N 97.035 97.035 106.669 -9.634 RESID 87 (T): HA 3.598 3.598 4.221 -0.623 RESID 87 (T): C 173.748 173.748 175.236 -1.488 RESID 87 (T): CA 61.061 61.061 64.086 -3.025 RESID 87 (T): CB 67.683 67.683 68.227 -0.544 RESID 87 (T): H 6.446 6.446 8.147 -1.701 RESID 88 (D): N 117.919 117.919 120.638 -2.719 RESID 88 (D): HA 4.592 4.592 4.788 -0.196 RESID 88 (D): C 177.302 177.302 176.141 1.161 RESID 88 (D): CA 54.900 54.900 53.361 1.538 RESID 88 (D): CB 40.967 40.967 41.346 -0.379 RESID 88 (D): H 7.095 7.095 7.601 -0.506 RESID 89 (E): N 119.162 119.162 119.908 -0.746 RESID 89 (E): HA 4.219 4.219 4.409 -0.190 RESID 89 (E): C 177.823 177.823 177.670 0.153 RESID 89 (E): CA 54.778 54.778 55.779 -1.001 RESID 89 (E): CB 30.067 30.067 30.392 -0.325 RESID 89 (E): H 7.323 7.323 7.714 -0.391 RESID 90 (K): N 124.490 124.490 122.877 1.613 RESID 90 (K): HA 3.852 3.852 4.032 -0.180 RESID 90 (K): C 178.958 178.958 178.700 0.258 RESID 90 (K): CA 59.858 59.858 59.200 0.658 RESID 90 (K): CB 32.052 32.052 32.221 -0.169 RESID 90 (K): H 8.730 8.730 8.785 -0.055 RESID 91 (E): N 117.474 117.474 118.432 -0.958 RESID 91 (E): HA 3.956 3.956 4.080 -0.124 RESID 91 (E): C 176.018 176.018 177.511 -1.493 RESID 91 (E): CA 58.373 58.373 58.462 -0.089 RESID 91 (E): CB 27.805 27.805 28.839 -1.034 RESID 91 (E): H 10.010 10.010 8.667 1.343 RESID 92 (Y): N 115.412 115.412 118.241 -2.829 RESID 92 (Y): HA 4.733 4.733 4.549 0.184 RESID 92 (Y): C 175.628 175.628 176.104 -0.476 RESID 92 (Y): CA 55.909 55.909 55.462 0.448 RESID 92 (Y): CB 38.011 38.011 37.528 0.483 RESID 92 (Y): H 7.211 7.211 7.426 -0.215 RESID 93 (A): N 124.948 124.948 123.723 1.225 RESID 93 (A): HA 4.146 4.146 4.185 -0.039 RESID 93 (A): C 180.130 180.130 177.810 2.320 RESID 93 (A): CA 55.087 55.087 54.286 0.801 RESID 93 (A): CB 17.737 17.737 18.542 -0.805 RESID 93 (A): H 7.385 7.385 7.588 -0.203 RESID 94 (Y): N 115.280 115.280 112.377 2.903 RESID 94 (Y): HA 4.311 4.311 4.674 -0.363 RESID 94 (Y): C 175.628 175.628 175.927 -0.299 RESID 94 (Y): CA 58.639 58.639 56.767 1.872 RESID 94 (Y): CB 36.182 36.182 38.404 -2.222 RESID 94 (Y): H 8.109 8.109 7.805 0.304 RESID 95 (L): N 122.115 122.115 120.757 1.358 RESID 95 (L): HA 3.733 3.733 4.138 -0.405 RESID 95 (L): C 176.446 176.446 176.428 0.018 RESID 95 (L): CA 54.141 54.141 53.509 0.632 RESID 95 (L): CB 40.424 40.424 41.423 -1.000 RESID 95 (L): H 7.120 7.120 7.566 -0.446 RESID 96 (K): N 119.941 119.941 120.146 -0.205 RESID 96 (K): HA 4.159 4.159 4.126 0.033 RESID 96 (K): C 178.995 178.995 178.163 0.832 RESID 96 (K): CA 58.352 58.352 59.938 -1.586 RESID 96 (K): CB 32.603 32.603 32.240 0.363 RESID 96 (K): H 7.409 7.409 8.091 -0.682 RESID 97 (G): N 115.022 115.022 105.018 10.004 RESID 97 (G): C 173.277 173.277 174.533 -1.256 RESID 97 (G): CA 46.001 46.001 44.478 1.523 RESID 97 (G): H 9.784 9.784 8.556 1.228 RESID 98 (V): N 122.882 122.882 120.266 2.616 RESID 98 (V): HA 4.021 4.021 4.019 0.002 RESID 98 (V): C 174.697 174.697 175.621 -0.924 RESID 98 (V): CA 62.472 62.472 63.311 -0.839 RESID 98 (V): CB 31.691 31.691 32.256 -0.565 RESID 98 (V): H 8.173 8.173 7.533 0.640 RESID 99 (V): N 130.243 130.243 126.804 3.439 RESID 99 (V): HA 4.237 4.237 4.424 -0.187 RESID 99 (V): C 174.640 174.640 175.124 -0.484 RESID 99 (V): CA 60.758 60.758 59.345 1.413 RESID 99 (V): CB 33.149 33.149 32.810 0.339 RESID 99 (V): H 8.826 8.826 8.312 0.514 RESID 100 (P): HA 4.113 4.113 4.602 -0.489 RESID 100 (P): CA 62.026 62.026 61.770 0.256 RESID 100 (P): CB 31.150 31.150 31.862 -0.712 RESID 101 (K): N 123.142 123.142 119.835 3.307 RESID 101 (K): HA 4.182 4.182 3.894 0.288 RESID 101 (K): C 177.693 177.693 178.026 -0.333 RESID 101 (K): CA 57.832 57.832 58.072 -0.240 RESID 101 (K): CB 31.511 31.511 32.152 -0.641 RESID 101 (K): H 8.346 8.346 8.307 0.039 RESID 102 (G): N 115.377 115.377 111.462 3.915 RESID 102 (G): C 175.739 175.739 175.889 -0.150 RESID 102 (G): CA 45.333 45.333 45.966 -0.633 RESID 102 (G): H 9.344 9.344 8.719 0.625 RESID 103 (W): N 120.309 120.309 122.823 -2.514 RESID 103 (W): HA 4.750 4.750 4.793 -0.043 RESID 103 (W): C 176.818 176.818 176.472 0.346 RESID 103 (W): CA 55.694 55.694 55.665 0.029 RESID 103 (W): CB 28.223 28.223 28.184 0.039 RESID 103 (W): H 8.275 8.275 7.688 0.587 RESID 104 (E): N 125.509 125.509 119.569 5.940 RESID 104 (E): HA 4.050 4.050 4.165 -0.115 RESID 104 (E): C 178.008 178.008 177.813 0.195 RESID 104 (E): CA 60.353 60.353 58.332 2.021 RESID 104 (E): CB 27.646 27.646 28.253 -0.607 RESID 104 (E): H 9.793 9.793 8.400 1.393 RESID 105 (G): CA 45.626 45.626 45.508 0.118 RESID 106 (T): N 107.900 107.900 113.361 -5.461 RESID 106 (T): HA 4.286 4.286 4.442 -0.156 RESID 106 (T): C 176.297 176.297 173.929 2.368 RESID 106 (T): CA 62.841 62.841 61.503 1.338 RESID 106 (T): CB 71.647 71.647 69.841 1.806 RESID 106 (T): H 7.708 7.708 7.369 0.339 RESID 107 (G): N 110.957 110.957 111.968 -1.011 RESID 107 (G): C 173.451 173.451 173.784 -0.333 RESID 107 (G): CA 45.403 45.403 46.021 -0.618 RESID 107 (G): H 8.282 8.282 8.660 -0.378 RESID 108 (K): N 120.663 120.663 126.308 -5.645 RESID 108 (K): HA 4.495 4.495 4.602 -0.107 RESID 108 (K): C 175.925 175.925 174.870 1.055 RESID 108 (K): CA 55.529 55.529 55.140 0.389 RESID 108 (K): CB 34.895 34.895 35.368 -0.473 RESID 108 (K): H 7.783 7.783 7.736 0.047 RESID 109 (T): N 109.589 109.589 114.160 -4.571 RESID 109 (T): HA 4.858 4.858 4.958 -0.100 RESID 109 (T): C 176.465 176.465 175.802 0.663 RESID 109 (T): CA 59.751 59.751 60.023 -0.272 RESID 109 (T): CB 72.983 72.983 71.866 1.117 RESID 109 (T): H 8.642 8.642 8.158 0.484 RESID 110 (W): N 120.044 120.044 121.604 -1.560 RESID 110 (W): HA 4.049 4.049 4.421 -0.372 RESID 110 (W): C 177.135 177.135 178.607 -1.472 RESID 110 (W): CA 61.407 61.407 61.079 0.328 RESID 110 (W): CB 29.801 29.801 28.962 0.839 RESID 110 (W): H 9.185 9.185 8.946 0.239 RESID 111 (D): N 113.992 113.992 118.878 -4.886 RESID 111 (D): HA 4.307 4.307 4.454 -0.147 RESID 111 (D): CA 56.257 56.257 56.448 -0.191 RESID 111 (D): CB 40.952 40.952 40.766 0.186 RESID 111 (D): H 8.191 8.191 8.286 -0.095 RESID 112 (D): N 115.237 115.237 116.554 -1.317 RESID 112 (D): HA 4.614 4.614 4.879 -0.265 RESID 112 (D): C 176.390 176.390 175.986 0.404 RESID 112 (D): CA 54.288 54.288 53.869 0.419 RESID 112 (D): CB 42.945 42.945 42.801 0.144 RESID 112 (D): H 7.963 7.963 8.087 -0.124 RESID 113 (V): N 125.463 125.463 123.138 2.325 RESID 113 (V): HA 4.166 4.166 4.302 -0.136 RESID 113 (V): C 176.328 176.328 174.360 1.968 RESID 113 (V): CA 60.893 60.893 61.019 -0.126 RESID 113 (V): CB 32.475 32.475 34.062 -1.587 RESID 113 (V): H 7.611 7.611 7.646 -0.035 RESID 114 (P): HA 4.121 4.121 4.720 -0.599 RESID 114 (P): CA 63.780 63.780 63.182 0.598 RESID 114 (P): CB 31.635 31.635 32.306 -0.671 RESID 115 (G): N 104.190 104.190 104.900 -0.710 RESID 115 (G): CA 45.567 45.567 45.260 0.307 RESID 115 (G): H 6.802 6.802 7.541 -0.739 RESID 116 (L): N 121.637 121.637 117.029 4.608 RESID 116 (L): HA 4.485 4.485 4.988 -0.503 RESID 116 (L): CA 55.200 55.200 53.751 1.449 RESID 116 (L): CB 46.027 46.027 44.723 1.304 RESID 116 (L): H 8.846 8.846 8.821 0.025 RESID 117 (G): N 111.343 111.343 105.711 5.632 RESID 117 (G): CA 44.916 44.916 43.635 1.281 RESID 117 (G): H 8.186 8.186 8.371 -0.185 RESID 118 (G): N 109.698 109.698 106.336 3.362 RESID 118 (G): CA 46.111 46.111 44.711 1.400 RESID 118 (G): H 6.950 6.950 7.975 -1.025 RESID 119 (S): N 119.174 119.174 114.345 4.829 RESID 119 (S): CA 60.625 60.625 59.755 0.870 RESID 119 (S): CB 63.514 63.514 64.045 -0.531 RESID 119 (S): H 8.707 8.707 8.364 0.343 RESID 120 (T): N 110.487 110.487 115.137 -4.650 RESID 120 (T): HA 4.403 4.403 4.912 -0.509 RESID 120 (T): CA 60.078 60.078 60.484 -0.406 RESID 120 (T): CB 71.154 71.154 71.102 0.052 RESID 120 (T): H 7.486 7.486 7.315 0.171 RESID 121 (V): N 119.656 119.656 120.444 -0.788 RESID 121 (V): HA 4.902 4.902 4.859 0.043 RESID 121 (V): CA 61.228 61.228 59.728 1.500 RESID 121 (V): CB 34.650 34.650 34.428 0.222 RESID 121 (V): H 8.019 8.019 8.354 -0.335 RESID 122 (A): N 130.711 130.711 129.097 1.614 RESID 122 (A): HA 5.415 5.415 5.469 -0.054 RESID 122 (A): CA 50.630 50.630 49.865 0.764 RESID 122 (A): CB 21.779 21.779 21.819 -0.040 RESID 122 (A): H 8.566 8.566 8.385 0.181 RESID 123 (L): N 119.768 119.768 122.671 -2.903 RESID 123 (L): HA 4.789 4.789 4.902 -0.113 RESID 123 (L): C 175.144 175.144 175.028 0.116 RESID 123 (L): CA 53.241 53.241 53.819 -0.578 RESID 123 (L): CB 47.086 47.086 46.486 0.600 RESID 123 (L): H 8.614 8.614 8.788 -0.174 RESID 124 (R): N 122.522 122.522 124.137 -1.615 RESID 124 (R): HA 4.390 4.390 4.768 -0.378 RESID 124 (R): C 175.348 175.348 176.418 -1.070 RESID 124 (R): CA 57.587 57.587 53.635 3.952 RESID 124 (R): CB 31.515 31.515 30.766 0.749 RESID 124 (R): H 8.621 8.621 8.982 -0.361 RESID 125 (I): N 125.895 125.895 127.161 -1.266 RESID 125 (I): HA 4.010 4.010 3.936 0.074 RESID 125 (I): C 177.786 177.786 177.619 0.167 RESID 125 (I): CA 63.639 63.639 63.624 0.015 RESID 125 (I): CB 38.747 38.747 37.713 1.034 RESID 125 (I): H 8.600 8.600 8.696 -0.096 RESID 126 (G): N 117.324 117.324 116.177 1.147 RESID 126 (G): C 176.688 176.688 176.342 0.346 RESID 126 (G): CA 45.499 45.499 46.860 -1.361 RESID 126 (G): H 8.772 8.772 9.057 -0.285 RESID 127 (F): N 121.787 121.787 122.310 -0.523 RESID 127 (F): HA 4.537 4.537 4.514 0.023 RESID 127 (F): C 174.065 174.065 177.609 -3.544 RESID 127 (F): CA 57.652 57.652 57.533 0.119 RESID 127 (F): CB 37.185 37.185 37.761 -0.576 RESID 127 (F): H 7.972 7.972 8.050 -0.078 RESID 128 (S): N 114.842 114.842 115.115 -0.273 RESID 128 (S): HA 4.238 4.238 4.221 0.017 RESID 128 (S): CA 64.779 64.779 61.107 3.672 RESID 128 (S): CB 63.417 63.417 63.178 0.239 RESID 128 (S): H 8.256 8.256 7.942 0.314 RESID 129 (N): N 116.238 116.238 119.971 -3.733 RESID 129 (N): HA 4.587 4.587 4.795 -0.208 RESID 129 (N): C 173.358 173.358 175.073 -1.715 RESID 129 (N): CA 53.376 53.376 52.624 0.752 RESID 129 (N): CB 38.534 38.534 39.230 -0.696 RESID 129 (N): H 8.390 8.390 8.050 0.340 RESID 130 (K): N 119.498 119.498 122.670 -3.172 RESID 130 (K): HA 3.653 3.653 3.815 -0.162 RESID 130 (K): C 177.507 177.507 177.756 -0.249 RESID 130 (K): CA 58.823 58.823 58.247 0.576 RESID 130 (K): CB 33.582 33.582 32.504 1.078 RESID 130 (K): H 7.850 7.850 8.624 -0.774 RESID 131 (G): N 114.608 114.608 114.532 0.076 RESID 131 (G): C 175.721 175.721 174.986 0.735 RESID 131 (G): CA 44.498 44.498 45.034 -0.536 RESID 131 (G): H 7.986 7.986 8.232 -0.246 RESID 132 (K): N 123.722 123.722 122.947 0.775 RESID 132 (K): HA 4.585 4.585 4.128 0.457 RESID 132 (K): C 174.995 174.995 176.538 -1.543 RESID 132 (K): CA 53.241 53.241 54.693 -1.452 RESID 132 (K): CB 28.473 28.473 30.203 -1.730 RESID 132 (K): H 7.401 7.401 7.257 0.144 RESID 133 (G): N 103.872 103.872 109.186 -5.314 RESID 133 (G): C 172.781 172.781 173.406 -0.625 RESID 133 (G): CA 45.445 45.445 45.870 -0.425 RESID 133 (G): H 7.515 7.515 8.215 -0.700 RESID 134 (H): N 113.790 113.790 114.464 -0.674 RESID 134 (H): HA 4.585 4.585 4.757 -0.172 RESID 134 (H): C 173.023 173.023 172.320 0.703 RESID 134 (H): CA 54.636 54.636 53.809 0.827 RESID 134 (H): CB 33.695 33.695 31.587 2.108 RESID 134 (H): H 7.259 7.259 7.236 0.023 RESID 135 (D): N 120.750 120.750 118.401 2.349 RESID 135 (D): HA 4.930 4.930 4.601 0.329 RESID 135 (D): CA 53.658 53.658 52.547 1.111 RESID 135 (D): CB 42.585 42.585 40.902 1.683 RESID 135 (D): H 8.878 8.878 8.463 0.415 RESID 136 (A): N 132.148 132.148 121.807 10.341 RESID 136 (A): HA 4.930 4.930 4.380 0.550 RESID 136 (A): CA 51.840 51.840 51.978 -0.138 RESID 136 (A): CB 21.141 21.141 19.601 1.540 RESID 136 (A): H 11.404 11.404 7.964 3.440 RESID 137 (I): N 119.097 119.097 121.892 -2.795 RESID 137 (I): HA 3.954 3.954 3.790 0.164 RESID 137 (I): CA 61.378 61.378 63.188 -1.810 RESID 137 (I): CB 37.922 37.922 38.224 -0.302 RESID 137 (I): H 10.832 10.832 8.683 2.149 RESID 138 (N): N 115.194 115.194 114.275 0.919 RESID 138 (N): HA 4.804 4.804 4.816 -0.012 RESID 138 (N): C 173.990 173.990 174.575 -0.585 RESID 138 (N): CA 54.788 54.788 52.666 2.122 RESID 138 (N): CB 43.631 43.631 40.210 3.421 RESID 138 (N): H 6.590 6.590 7.564 -0.974 RESID 139 (L): N 129.081 129.081 127.206 1.875 RESID 139 (L): HA 3.429 3.429 4.218 -0.789 RESID 139 (L): CA 59.002 59.002 57.510 1.492 RESID 139 (L): CB 44.490 44.490 42.625 1.865 RESID 139 (L): H 9.463 9.463 9.034 0.429 RESID 140 (E): N 117.664 117.664 120.600 -2.936 RESID 140 (E): HA 4.048 4.048 3.991 0.057 RESID 140 (E): CA 58.727 58.727 59.404 -0.676 RESID 140 (E): CB 28.818 28.818 28.516 0.302 RESID 140 (E): H 10.083 10.083 8.206 1.877 RESID 141 (L): N 124.566 124.566 121.460 3.106 RESID 141 (L): HA 4.029 4.029 4.001 0.028 RESID 141 (L): C 177.358 177.358 178.551 -1.193 RESID 141 (L): CA 59.178 59.178 57.780 1.398 RESID 141 (L): CB 42.310 42.310 41.972 0.338 RESID 141 (L): H 9.539 9.539 8.820 0.719 RESID 142 (H): N 116.369 116.369 119.441 -3.072 RESID 142 (H): HA 4.020 4.020 4.022 -0.002 RESID 142 (H): CA 59.686 59.686 60.035 -0.349 RESID 142 (H): CB 28.870 28.870 29.956 -1.085 RESID 142 (H): H 7.484 7.484 8.165 -0.681 RESID 143 (E): N 113.398 113.398 117.595 -4.197 RESID 143 (E): HA 4.455 4.455 3.830 0.625 RESID 143 (E): CA 58.471 58.471 58.682 -0.211 RESID 143 (E): CB 28.903 28.903 28.958 -0.055 RESID 143 (E): H 9.064 9.064 8.551 0.513 RESID 144 (T): N 115.773 115.773 117.182 -1.409 RESID 144 (T): HA 3.717 3.717 3.955 -0.238 RESID 144 (T): CA 68.006 68.006 66.561 1.445 RESID 144 (T): CB 66.676 66.676 68.297 -1.621 RESID 144 (T): H 7.902 7.902 8.133 -0.231 RESID 145 (A): N 124.280 124.280 123.661 0.619 RESID 145 (A): HA 2.887 2.887 3.681 -0.794 RESID 145 (A): C 179.572 179.572 179.368 0.204 RESID 145 (A): CA 55.402 55.402 54.683 0.719 RESID 145 (A): CB 19.833 19.833 17.785 2.048 RESID 145 (A): H 7.686 7.686 8.134 -0.448 RESID 146 (H): N 113.103 113.103 117.439 -4.336 RESID 146 (H): HA 4.597 4.597 3.889 0.708 RESID 146 (H): CA 58.239 58.239 56.820 1.419 RESID 146 (H): CB 28.597 28.597 28.480 0.117 RESID 146 (H): H 7.046 7.046 7.821 -0.775 RESID 147 (A): N 122.065 122.065 122.538 -0.473 RESID 147 (A): HA 4.623 4.623 4.041 0.582 RESID 147 (A): CA 54.435 54.435 54.937 -0.502 RESID 147 (A): CB 18.252 18.252 18.273 -0.021 RESID 147 (A): H 7.078 7.078 7.549 -0.471 RESID 148 (I): N 119.522 119.522 118.973 0.549 RESID 148 (I): HA 3.223 3.223 3.466 -0.243 RESID 148 (I): CA 65.890 65.890 65.662 0.228 RESID 148 (I): CB 37.750 37.750 37.470 0.280 RESID 148 (I): H 8.048 8.048 8.035 0.013 RESID 149 (D): N 118.490 118.490 119.965 -1.475 RESID 149 (D): HA 3.791 3.791 4.030 -0.239 RESID 149 (D): C 176.744 176.744 178.396 -1.652 RESID 149 (D): CA 56.707 56.707 57.306 -0.599 RESID 149 (D): CB 41.799 41.799 40.510 1.289 RESID 149 (D): H 8.608 8.608 8.004 0.604 RESID 150 (H): N 112.270 112.270 117.708 -5.438 RESID 150 (H): HA 4.511 4.511 4.332 0.179 RESID 150 (H): C 175.981 175.981 178.072 -2.091 RESID 150 (H): CA 58.672 58.672 58.375 0.297 RESID 150 (H): CB 30.069 30.069 30.314 -0.245 RESID 150 (H): H 7.653 7.653 7.801 -0.148 RESID 151 (I): N 115.565 115.565 118.382 -2.817 RESID 151 (I): HA 3.574 3.574 4.007 -0.433 RESID 151 (I): C 176.762 176.762 177.088 -0.326 RESID 151 (I): CA 62.559 62.559 63.806 -1.246 RESID 151 (I): CB 37.993 37.993 38.879 -0.886 RESID 151 (I): H 8.705 8.705 8.196 0.509 RESID 152 (V): N 117.023 117.023 118.778 -1.755 RESID 152 (V): HA 3.839 3.839 3.923 -0.084 RESID 152 (V): C 177.153 177.153 176.994 0.159 RESID 152 (V): CA 64.449 64.449 65.185 -0.736 RESID 152 (V): CB 31.923 31.923 32.344 -0.421 RESID 152 (V): H 7.289 7.289 7.688 -0.399 RESID 153 (L): N 115.156 115.156 118.870 -3.714 RESID 153 (L): HA 4.458 4.458 4.383 0.075 RESID 153 (L): C 176.502 176.502 176.500 0.002 RESID 153 (L): CA 53.239 53.239 54.755 -1.516 RESID 153 (L): CB 41.684 41.684 41.885 -0.201 RESID 153 (L): H 7.547 7.547 7.866 -0.319 RESID 154 (N): N 114.633 114.633 115.751 -1.118 RESID 154 (N): HA 4.133 4.133 4.527 -0.394 RESID 154 (N): C 174.046 174.046 174.649 -0.603 RESID 154 (N): CA 54.198 54.198 53.955 0.243 RESID 154 (N): CB 38.025 38.025 36.870 1.155 RESID 154 (N): H 7.167 7.167 7.819 -0.652 RESID 155 (D): N 114.010 114.010 115.238 -1.228 RESID 155 (D): HA 3.836 3.836 4.493 -0.657 RESID 155 (D): C 177.153 177.153 176.386 0.767 RESID 155 (D): CA 54.958 54.958 55.096 -0.138 RESID 155 (D): CB 38.364 38.364 40.229 -1.865 RESID 155 (D): H 9.049 9.049 8.625 0.424 RESID 156 (I): N 123.991 123.991 119.329 4.662 RESID 156 (I): HA 4.054 4.054 3.913 0.141 RESID 156 (I): C 178.009 178.009 176.687 1.322 RESID 156 (I): CA 63.549 63.549 63.036 0.513 RESID 156 (I): CB 37.559 37.559 38.407 -0.848 RESID 156 (I): H 6.459 6.459 7.741 -1.282 RESID 157 (S): N 122.663 122.663 116.382 6.281 RESID 157 (S): HA 3.319 3.319 3.640 -0.321 RESID 157 (S): C 177.153 177.153 175.271 1.882 RESID 157 (S): CA 60.308 60.308 60.191 0.117 RESID 157 (S): CB 60.800 60.800 61.697 -0.897 RESID 157 (S): H 9.063 9.063 7.792 1.271 RESID 158 (K): N 116.410 116.410 120.596 -4.186 RESID 158 (K): HA 4.377 4.377 4.090 0.287 RESID 158 (K): C 177.153 177.153 177.107 0.046 RESID 158 (K): CA 55.177 55.177 56.750 -1.573 RESID 158 (K): CB 32.322 32.322 32.029 0.293 RESID 158 (K): H 7.272 7.272 7.771 -0.499 RESID 159 (S): N 116.638 116.638 114.590 2.048 RESID 159 (S): HA 4.349 4.349 4.435 -0.086 RESID 159 (S): C 174.921 174.921 175.715 -0.794 RESID 159 (S): CA 58.340 58.340 57.048 1.292 RESID 159 (S): CB 65.902 65.902 64.462 1.440 RESID 159 (S): H 7.961 7.961 7.675 0.286 RESID 160 (A): N 125.438 125.438 128.035 -2.597 RESID 160 (A): HA 4.051 4.051 4.116 -0.065 RESID 160 (A): CA 55.490 55.490 55.166 0.324 RESID 160 (A): CB 17.891 17.891 18.882 -0.991 RESID 160 (A): H 9.104 9.104 8.899 0.205 RESID 161 (Q): N 115.908 115.908 117.855 -1.947 RESID 161 (Q): HA 4.068 4.068 4.077 -0.009 RESID 161 (Q): C 178.493 178.493 178.026 0.467 RESID 161 (Q): CA 59.003 59.003 58.278 0.725 RESID 161 (Q): CB 27.982 27.982 27.696 0.286 RESID 161 (Q): H 8.868 8.868 8.504 0.364 RESID 162 (F): N 119.341 119.341 122.335 -2.994 RESID 162 (F): HA 3.822 3.822 3.958 -0.136 RESID 162 (F): C 176.967 176.967 177.291 -0.324 RESID 162 (F): CA 61.534 61.534 61.490 0.044 RESID 162 (F): CB 39.104 39.104 38.838 0.266 RESID 162 (F): H 7.836 7.836 7.855 -0.019 RESID 163 (K): N 119.558 119.558 119.211 0.347 RESID 163 (K): HA 3.808 3.808 4.155 -0.347 RESID 163 (K): C 178.958 178.958 179.366 -0.408 RESID 163 (K): CA 60.893 60.893 58.915 1.978 RESID 163 (K): CB 31.421 31.421 31.854 -0.433 RESID 163 (K): H 8.566 8.566 7.643 0.923 RESID 164 (Q): N 116.718 116.718 120.126 -3.408 RESID 164 (Q): HA 4.040 4.040 4.047 -0.007 RESID 164 (Q): C 178.344 178.344 178.751 -0.407 RESID 164 (Q): CA 58.396 58.396 59.079 -0.683 RESID 164 (Q): CB 28.451 28.451 28.883 -0.432 RESID 164 (Q): H 7.521 7.521 8.060 -0.539 RESID 165 (I): N 121.324 121.324 120.174 1.150 RESID 165 (I): HA 3.343 3.343 3.658 -0.315 RESID 165 (I): C 177.730 177.730 177.486 0.244 RESID 165 (I): CA 65.350 65.350 64.990 0.360 RESID 165 (I): CB 38.083 38.083 37.964 0.119 RESID 165 (I): H 6.880 6.880 7.994 -1.114 RESID 166 (F): N 121.586 121.586 121.376 0.210 RESID 166 (F): HA 3.449 3.449 3.249 0.200 RESID 166 (F): C 177.228 177.228 176.706 0.522 RESID 166 (F): CA 59.661 59.661 60.840 -1.179 RESID 166 (F): CB 38.731 38.731 38.439 0.292 RESID 166 (F): H 8.541 8.541 8.347 0.194 RESID 167 (A): N 121.948 121.948 118.962 2.986 RESID 167 (A): HA 3.555 3.555 3.759 -0.204 RESID 167 (A): C 178.623 178.623 178.390 0.233 RESID 167 (A): CA 54.428 54.428 54.324 0.104 RESID 167 (A): CB 17.959 17.959 18.001 -0.042 RESID 167 (A): H 8.171 8.171 7.941 0.230 RESID 168 (K): N 115.207 115.207 118.095 -2.888 RESID 168 (K): HA 4.202 4.202 4.177 0.025 RESID 168 (K): C 178.697 178.697 178.078 0.619 RESID 168 (K): CA 57.524 57.524 58.032 -0.508 RESID 168 (K): CB 34.032 34.032 33.112 0.920 RESID 168 (K): H 6.942 6.942 7.529 -0.587 RESID 169 (E): N 116.644 116.644 115.774 0.870 RESID 169 (E): HA 4.277 4.277 4.622 -0.345 RESID 169 (E): C 176.632 176.632 178.021 -1.389 RESID 169 (E): CA 57.501 57.501 56.445 1.056 RESID 169 (E): CB 31.061 31.061 31.450 -0.389 RESID 169 (E): H 8.353 8.353 8.490 -0.137 RESID 170 (G): N 105.844 105.844 109.867 -4.023 RESID 170 (G): C 172.799 172.799 175.292 -2.493 RESID 170 (G): CA 45.537 45.537 47.274 -1.737 RESID 170 (G): H 7.613 7.613 7.901 -0.288 RESID 171 (R): N 114.317 114.317 119.392 -5.075 RESID 171 (R): HA 4.273 4.273 4.222 0.051 RESID 171 (R): C 179.293 179.293 176.834 2.459 RESID 171 (R): CA 55.987 55.987 58.025 -2.038 RESID 171 (R): CB 29.044 29.044 28.717 0.327 RESID 171 (R): H 7.376 7.376 8.391 -1.015 RESID 172 (S): N 116.379 116.379 113.921 2.458 RESID 172 (S): HA 4.238 4.238 4.534 -0.296 RESID 172 (S): C 173.506 173.506 175.059 -1.553 RESID 172 (S): CA 60.784 60.784 59.306 1.478 RESID 172 (S): CB 64.029 64.029 64.374 -0.345 RESID 172 (S): H 8.010 8.010 7.966 0.044 RESID 173 (L): N 121.770 121.770 121.802 -0.032 RESID 173 (L): HA 4.437 4.437 4.436 0.001 RESID 173 (L): C 177.135 177.135 177.910 -0.775 RESID 173 (L): CA 53.196 53.196 55.208 -2.012 RESID 173 (L): CB 42.945 42.945 43.290 -0.345 RESID 173 (L): H 9.088 9.088 7.611 1.477 RESID 174 (G): N 107.190 107.190 107.142 0.048 RESID 174 (G): C 172.948 172.948 175.062 -2.114 RESID 174 (G): CA 44.128 44.128 46.096 -1.968 RESID 174 (G): H 7.469 7.469 8.247 -0.778 RESID 175 (N): N 118.367 118.367 122.016 -3.649 RESID 175 (N): HA 4.470 4.470 4.923 -0.453 RESID 175 (N): CA 52.746 52.746 51.490 1.256 RESID 175 (N): CB 37.257 37.257 37.166 0.091 RESID 175 (N): H 8.703 8.703 8.115 0.588 RESID 176 (V): N 112.568 112.568 119.071 -6.503 RESID 176 (V): HA 3.465 3.465 3.806 -0.341 RESID 176 (V): C 177.265 177.265 177.406 -0.141 RESID 176 (V): CA 66.565 66.565 66.393 0.172 RESID 176 (V): CB 31.630 31.630 31.092 0.538 RESID 176 (V): H 8.228 8.228 8.272 -0.044 RESID 177 (N): N 117.588 117.588 117.112 0.476 RESID 177 (N): HA 4.678 4.678 4.548 0.130 RESID 177 (N): C 173.190 173.190 176.240 -3.050 RESID 177 (N): CA 53.826 53.826 55.956 -2.130 RESID 177 (N): CB 37.790 37.790 38.595 -0.805 RESID 177 (N): H 8.642 8.642 8.550 0.092 RESID 178 (Y): N 119.568 119.568 118.452 1.116 RESID 178 (Y): HA 4.914 4.914 4.643 0.271 RESID 178 (Y): CA 59.609 59.609 60.287 -0.678 RESID 178 (Y): CB 41.395 41.395 40.914 0.481 RESID 178 (Y): H 8.018 8.018 8.088 -0.070 RESID 179 (L): N 118.867 118.867 117.440 1.427 RESID 179 (L): HA 4.116 4.116 4.498 -0.382 RESID 179 (L): CA 57.857 57.857 56.418 1.439 RESID 179 (L): CB 41.804 41.804 42.247 -0.443 RESID 179 (L): H 8.437 8.437 8.385 0.052 RESID 180 (G): N 93.079 93.079 105.356 -12.277 RESID 180 (G): CA 45.666 45.666 46.157 -0.491 RESID 180 (G): H 6.538 6.538 8.163 -1.625 RESID 181 (V): N 116.071 116.071 117.995 -1.924 RESID 181 (V): HA 4.071 4.071 3.959 0.112 RESID 181 (V): C 175.014 175.014 174.612 0.402 RESID 181 (V): CA 62.661 62.661 61.903 0.758 RESID 181 (V): CB 34.392 34.392 33.925 0.467 RESID 181 (V): H 6.878 6.878 7.339 -0.461 RESID 182 (Y): N 120.167 120.167 116.425 3.742 RESID 182 (Y): HA 5.113 5.113 4.805 0.308 RESID 182 (Y): C 173.916 173.916 174.173 -0.257 RESID 182 (Y): CA 54.006 54.006 54.953 -0.947 RESID 182 (Y): CB 38.983 38.983 39.424 -0.441 RESID 182 (Y): H 7.172 7.172 7.323 -0.151 RESID 183 (P): HA 3.543 3.543 4.542 -0.999 RESID 183 (P): CA 65.350 65.350 63.981 1.369 RESID 183 (P): CB 30.310 30.310 32.537 -2.227 RESID 184 (E): N 117.726 117.726 118.400 -0.674 RESID 184 (E): HA 4.168 4.168 3.882 0.286 RESID 184 (E): C 180.893 180.893 178.045 2.848 RESID 184 (E): CA 59.139 59.139 59.427 -0.288 RESID 184 (E): CB 27.376 27.376 27.811 -0.435 RESID 184 (E): H 10.713 10.713 8.866 1.847 RESID 185 (E): N 120.258 120.258 119.537 0.721 RESID 185 (E): HA 4.636 4.636 4.281 0.355 RESID 185 (E): CA 57.698 57.698 58.755 -1.058 RESID 185 (E): CB 28.284 28.284 29.317 -1.033 RESID 185 (E): H 7.568 7.568 7.627 -0.059 RESID 186 (F): N 120.489 120.489 121.526 -1.037 RESID 186 (F): HA 4.425 4.425 4.430 -0.005 RESID 186 (F): C 178.754 178.754 177.257 1.497 RESID 186 (F): CA 62.837 62.837 61.002 1.835 RESID 186 (F): CB 39.254 39.254 39.039 0.215 RESID 186 (F): H 8.083 8.083 7.719 0.364 RESID 187 (F): N 119.450 119.450 120.784 -1.334 RESID 187 (F): HA 3.517 3.517 4.128 -0.611 RESID 187 (F): C 175.051 175.051 176.814 -1.763 RESID 187 (F): CA 62.817 62.817 62.088 0.729 RESID 187 (F): CB 39.434 39.434 38.988 0.446 RESID 187 (F): H 9.290 9.290 8.393 0.897 RESID 188 (A): N 120.314 120.314 120.888 -0.574 RESID 188 (A): HA 3.347 3.347 3.632 -0.285 RESID 188 (A): C 178.270 178.270 179.469 -1.199 RESID 188 (A): CA 54.429 54.429 55.093 -0.664 RESID 188 (A): CB 15.422 15.422 17.857 -2.435 RESID 188 (A): H 7.053 7.053 8.354 -1.301 RESID 189 (E): N 117.628 117.628 119.545 -1.917 RESID 189 (E): HA 4.627 4.627 4.253 0.374 RESID 189 (E): C 179.311 179.311 179.102 0.209 RESID 189 (E): CA 58.192 58.192 59.294 -1.102 RESID 189 (E): CB 30.877 30.877 29.793 1.084 RESID 189 (E): H 8.455 8.455 8.751 -0.296 RESID 190 (S): N 116.773 116.773 116.783 -0.010 RESID 190 (S): HA 3.719 3.719 4.476 -0.757 RESID 190 (S): C 175.377 175.377 176.765 -1.388 RESID 190 (S): CA 63.539 63.539 62.824 0.716 RESID 190 (S): CB 61.831 61.831 63.241 -1.410 RESID 190 (S): H 8.292 8.292 8.133 0.159 RESID 191 (F): N 123.881 123.881 122.278 1.603 RESID 191 (F): HA 3.490 3.490 4.019 -0.529 RESID 191 (F): C 176.871 176.871 176.460 0.411 RESID 191 (F): CA 61.614 61.614 61.102 0.512 RESID 191 (F): CB 39.331 39.331 38.848 0.483 RESID 191 (F): H 8.204 8.204 8.467 -0.263 RESID 192 (A): N 119.956 119.956 122.385 -2.429 RESID 192 (A): HA 4.044 4.044 4.093 -0.049 RESID 192 (A): C 178.902 178.902 179.453 -0.551 RESID 192 (A): CA 55.939 55.939 55.219 0.720 RESID 192 (A): CB 17.827 17.827 17.964 -0.137 RESID 192 (A): H 7.940 7.940 8.435 -0.495 RESID 193 (Y): N 116.693 116.693 117.942 -1.249 RESID 193 (Y): HA 3.742 3.742 4.261 -0.519 RESID 193 (Y): C 178.863 178.863 178.306 0.557 RESID 193 (Y): CA 61.974 61.974 61.533 0.441 RESID 193 (Y): CB 39.254 39.254 37.632 1.622 RESID 193 (Y): H 8.768 8.768 8.340 0.428 RESID 194 (Y): N 118.118 118.118 120.879 -2.761 RESID 194 (Y): HA 3.456 3.456 4.212 -0.756 RESID 194 (Y): C 177.842 177.842 176.707 1.135 RESID 194 (Y): CA 61.927 61.927 61.795 0.132 RESID 194 (Y): CB 38.190 38.190 38.606 -0.416 RESID 194 (Y): H 8.578 8.578 8.128 0.450 RESID 195 (Y): N 110.741 110.741 113.368 -2.627 RESID 195 (Y): HA 4.285 4.285 4.494 -0.209 RESID 195 (Y): C 176.558 176.558 176.805 -0.247 RESID 195 (Y): CA 60.578 60.578 59.267 1.311 RESID 195 (Y): CB 40.563 40.563 38.828 1.735 RESID 195 (Y): H 7.407 7.407 7.918 -0.511 RESID 196 (L): N 123.204 123.204 121.077 2.127 RESID 196 (L): HA 3.936 3.936 4.139 -0.203 RESID 196 (L): C 175.572 175.572 176.839 -1.267 RESID 196 (L): CA 60.628 60.628 56.998 3.630 RESID 196 (L): CB 39.074 39.074 42.867 -3.793 RESID 196 (L): H 8.020 8.020 8.304 -0.284 RESID 197 (N): N 108.934 108.934 110.475 -1.541 RESID 197 (N): HA 4.531 4.531 4.915 -0.384 RESID 197 (N): C 174.400 174.400 174.710 -0.310 RESID 197 (N): CA 52.724 52.724 52.676 0.048 RESID 197 (N): CB 38.972 38.972 39.022 -0.050 RESID 197 (N): H 7.504 7.504 7.817 -0.313 RESID 198 (Q): N 115.806 115.806 118.578 -2.772 RESID 198 (Q): HA 4.762 4.762 3.995 0.767 RESID 198 (Q): C 177.953 177.953 177.592 0.361 RESID 198 (Q): CA 58.778 58.778 59.576 -0.798 RESID 198 (Q): CB 28.809 28.809 28.340 0.469 RESID 198 (Q): H 8.529 8.529 8.815 -0.285 RESID 199 (D): N 121.708 121.708 120.096 1.612 RESID 199 (D): HA 4.433 4.433 4.439 -0.006 RESID 199 (D): C 179.572 179.572 177.927 1.645 RESID 199 (D): CA 57.520 57.520 57.652 -0.132 RESID 199 (D): CB 40.797 40.797 40.789 0.008 RESID 199 (D): H 8.224 8.224 8.103 0.121 RESID 200 (T): N 115.219 115.219 114.180 1.039 RESID 200 (T): HA 3.934 3.934 3.985 -0.051 RESID 200 (T): CA 65.926 65.926 66.166 -0.240 RESID 200 (T): CB 69.726 69.726 68.705 1.021 RESID 200 (T): H 8.976 8.976 8.255 0.721 RESID 201 (N): N 124.674 124.674 121.159 3.515 RESID 201 (N): HA 4.007 4.007 4.441 -0.434 RESID 201 (N): C 176.632 176.632 177.228 -0.596 RESID 201 (N): CA 59.048 59.048 56.603 2.445 RESID 201 (N): CB 39.794 39.794 38.334 1.460 RESID 201 (N): H 8.195 8.195 8.537 -0.342 RESID 202 (S): N 113.621 113.621 115.620 -1.999 RESID 202 (S): HA 4.007 4.007 4.109 -0.102 RESID 202 (S): C 177.153 177.153 176.321 0.832 RESID 202 (S): CA 61.671 61.671 61.380 0.291 RESID 202 (S): CB 62.751 62.751 63.078 -0.327 RESID 202 (S): H 8.104 8.104 8.131 -0.027 RESID 203 (K): N 123.785 123.785 122.153 1.632 RESID 203 (K): HA 4.076 4.076 3.952 0.124 RESID 203 (K): C 178.754 178.754 178.656 0.098 RESID 203 (K): CA 59.060 59.060 59.329 -0.269 RESID 203 (K): CB 31.962 31.962 32.327 -0.365 RESID 203 (K): H 8.168 8.168 7.910 0.258 RESID 204 (L): N 120.459 120.459 119.416 1.043 RESID 204 (L): HA 3.857 3.857 4.004 -0.147 RESID 204 (L): C 176.934 176.934 178.023 -1.089 RESID 204 (L): CA 58.546 58.546 56.257 2.289 RESID 204 (L): CB 41.573 41.573 40.756 0.817 RESID 204 (L): H 8.355 8.355 8.051 0.304 RESID 205 (K): N 117.936 117.936 119.899 -1.963 RESID 205 (K): HA 3.054 3.054 3.486 -0.432 RESID 205 (K): C 177.376 177.376 178.581 -1.205 RESID 205 (K): CA 59.609 59.609 58.845 0.764 RESID 205 (K): CB 32.115 32.115 31.859 0.256 RESID 205 (K): H 7.679 7.679 7.953 -0.274 RESID 206 (S): N 108.602 108.602 113.961 -5.359 RESID 206 (S): HA 4.119 4.119 4.219 -0.100 RESID 206 (S): C 175.683 175.683 175.912 -0.229 RESID 206 (S): CA 60.173 60.173 60.864 -0.691 RESID 206 (S): CB 63.504 63.504 63.408 0.096 RESID 206 (S): H 7.323 7.323 7.549 -0.226 RESID 207 (A): N 121.983 121.983 123.014 -1.031 RESID 207 (A): HA 4.297 4.297 4.098 0.199 RESID 207 (A): C 178.381 178.381 177.201 1.180 RESID 207 (A): CA 54.467 54.467 54.123 0.344 RESID 207 (A): CB 20.438 20.438 19.704 0.734 RESID 207 (A): H 8.249 8.249 7.587 0.662 RESID 208 (C): N 113.484 113.484 115.102 -1.618 RESID 208 (C): HA 4.547 4.547 5.156 -0.609 RESID 208 (C): C 171.088 171.088 173.093 -2.005 RESID 208 (C): CA 55.009 55.009 55.832 -0.823 RESID 208 (C): CB 28.901 28.901 27.110 1.791 RESID 208 (C): H 8.628 8.628 8.253 0.375 RESID 209 (P): HA 4.338 4.338 4.336 0.002 RESID 209 (P): CA 65.618 65.618 65.645 -0.027 RESID 209 (P): CB 32.028 32.028 32.042 -0.014 RESID 210 (Q): N 122.597 122.597 117.322 5.275 RESID 210 (Q): HA 4.242 4.242 4.219 0.023 RESID 210 (Q): C 180.502 180.502 178.972 1.530 RESID 210 (Q): CA 59.678 59.678 58.666 1.012 RESID 210 (Q): CB 28.811 28.811 28.089 0.722 RESID 210 (Q): H 11.292 11.292 8.574 2.718 RESID 211 (T): N 125.894 125.894 118.089 7.805 RESID 211 (T): HA 3.715 3.715 4.220 -0.505 RESID 211 (T): CA 68.906 68.906 67.082 1.824 RESID 211 (T): CB 68.001 68.001 68.708 -0.707 RESID 211 (T): H 10.185 10.185 9.044 1.141 RESID 212 (Y): N 122.353 122.353 121.237 1.116 RESID 212 (Y): HA 3.725 3.725 4.593 -0.868 RESID 212 (Y): C 177.135 177.135 178.207 -1.072 RESID 212 (Y): CA 63.414 63.414 60.697 2.716 RESID 212 (Y): CB 39.344 39.344 37.686 1.658 RESID 212 (Y): H 9.081 9.081 8.338 0.743 RESID 213 (S): N 112.623 112.623 115.768 -3.145 RESID 213 (S): HA 4.318 4.318 4.274 0.044 RESID 213 (S): C 176.260 176.260 176.461 -0.201 RESID 213 (S): CA 61.818 61.818 60.848 0.970 RESID 213 (S): CB 62.752 62.752 62.967 -0.215 RESID 213 (S): H 8.164 8.164 8.385 -0.221 RESID 214 (F): N 123.428 123.428 123.749 -0.321 RESID 214 (F): HA 4.194 4.194 4.365 -0.171 RESID 214 (F): C 178.195 178.195 176.574 1.621 RESID 214 (F): CA 61.576 61.576 61.786 -0.210 RESID 214 (F): CB 39.614 39.614 39.594 0.020 RESID 214 (F): H 8.374 8.374 8.554 -0.180 RESID 215 (L): N 119.958 119.958 119.171 0.787 RESID 215 (L): HA 3.683 3.683 3.889 -0.206 RESID 215 (L): C 179.981 179.981 178.917 1.064 RESID 215 (L): CA 57.697 57.697 58.112 -0.415 RESID 215 (L): CB 40.784 40.784 41.642 -0.859 RESID 215 (L): H 8.444 8.444 8.596 -0.152 RESID 216 (Q): N 121.480 121.480 118.782 2.698 RESID 216 (Q): HA 3.771 3.771 4.012 -0.241 RESID 216 (Q): C 179.051 179.051 177.976 1.075 RESID 216 (Q): CA 59.225 59.225 58.969 0.256 RESID 216 (Q): CB 29.684 29.684 28.232 1.452 RESID 216 (Q): H 8.502 8.502 8.654 -0.152 RESID 217 (N): N 116.472 116.472 118.933 -2.461 RESID 217 (N): HA 4.327 4.327 4.597 -0.270 RESID 217 (N): C 177.562 177.562 177.323 0.239 RESID 217 (N): CA 55.639 55.639 55.316 0.323 RESID 217 (N): CB 38.444 38.444 38.337 0.107 RESID 217 (N): H 8.044 8.044 7.585 0.459 RESID 218 (L): N 121.399 121.399 119.859 1.540 RESID 218 (L): HA 3.842 3.842 3.992 -0.150 RESID 218 (L): C 177.414 177.414 177.959 -0.545 RESID 218 (L): CA 56.948 56.948 57.554 -0.606 RESID 218 (L): CB 42.894 42.894 41.892 1.002 RESID 218 (L): H 7.589 7.589 7.812 -0.223 RESID 219 (A): N 117.806 117.806 120.918 -3.112 RESID 219 (A): HA 3.891 3.891 4.258 -0.366 RESID 219 (A): C 176.409 176.409 178.517 -2.108 RESID 219 (A): CA 52.398 52.398 54.160 -1.762 RESID 219 (A): CB 18.638 18.638 19.124 -0.486 RESID 219 (A): H 6.789 6.789 7.914 -1.125 N HA C CA CB H RESID 30 (T): -2.039 -0.032 -0.361 -3.213 0.596 -0.290 RESID 31 (I): 0.936 -0.253 -0.291 2.431 0.653 0.516 RESID 32 (Q): -0.188 -0.054 -0.482 -0.580 -0.179 -0.047 RESID 33 (Q): 0.421 0.159 0.302 -0.804 -0.524 -0.292 RESID 34 (N): 1.938 -0.111 0.863 -0.348 -1.028 0.434 RESID 35 (K): 0.863 -0.235 1.242 1.202 -0.914 0.221 RESID 36 (D): 2.840 -0.005 2.060 0.254 -1.088 0.082 RESID 37 (T): 4.427 -0.242 0.206 0.498 -1.102 0.323 RESID 38 (L): -1.818 0.064 0.664 0.051 -0.243 0.130 RESID 39 (S): 2.706 0.147 0.099 0.614 0.084 0.239 RESID 40 (Q): -1.531 0.155 -1.596 -1.697 0.173 -0.122 RESID 41 (I): 3.695 -0.134 -0.726 1.310 1.527 -0.014 RESID 42 (V): -0.819 -0.314 1.059 1.661 -1.776 0.315 RESID 43 (V): 5.941 -0.325 1.333 1.014 -1.664 0.334 RESID 44 (F): -0.888 -0.290 -1.218 0.969 -1.138 0.248 RESID 45 (P): ----- 0.161 ----- -0.038 -0.665 ----- RESID 46 (T): -3.678 0.207 0.278 -2.127 0.784 -0.210 RESID 47 (G): 2.928 ----- 0.086 -0.048 ----- -0.046 RESID 48 (N): ----- 0.217 ----- 0.082 0.993 ----- RESID 49 (Y): 5.593 -0.190 -1.778 0.031 -1.189 0.387 RESID 50 (D): -5.660 -0.172 -1.597 -1.322 -0.253 -0.186 RESID 51 (K): 5.219 -0.019 0.845 0.025 0.317 0.235 RESID 52 (N): 0.075 -0.121 0.589 0.543 0.241 -0.313 RESID 53 (E): 2.258 0.174 0.015 -1.662 -0.795 0.194 RESID 54 (A): -0.921 -0.022 -0.625 0.424 0.018 0.125 RESID 55 (N): -3.331 -0.061 0.294 -0.131 -0.480 -0.333 RESID 56 (A): 1.945 0.058 0.390 0.225 -0.421 0.105 RESID 57 (M): 1.208 -0.143 0.324 0.461 2.024 -0.433 RESID 58 (V): -2.127 -0.218 -0.764 1.030 0.219 -0.549 RESID 59 (N): -1.580 -0.211 0.858 -0.712 -0.971 -0.379 RESID 60 (R): 0.143 -0.157 1.222 1.818 0.663 -0.502 RESID 61 (L): 2.125 -0.317 -0.473 1.021 0.730 0.041 RESID 62 (A): -4.213 -0.370 -2.834 -0.885 -1.477 -0.245 RESID 63 (N): 0.277 -0.048 2.791 0.130 1.614 -0.822 RESID 64 (I): 1.441 -1.191 -1.698 2.082 -1.128 0.008 RESID 65 (D): ----- -0.470 ----- 2.445 -0.878 -3.048 RESID 66 (G): 1.887 ----- -0.124 1.503 ----- 0.444 RESID 67 (K): -1.667 0.113 1.882 0.297 -0.110 0.709 RESID 68 (Y): -2.408 0.104 -0.100 -1.723 0.187 -0.057 RESID 69 (L): -3.617 -0.130 -0.667 -0.317 0.183 -0.627 RESID 70 (N): -0.961 -0.218 -0.181 -0.124 -0.563 0.402 RESID 71 (A): -2.313 0.077 1.616 0.161 0.623 -0.609 RESID 72 (L): 1.614 -0.090 -0.417 0.891 -0.988 -0.002 RESID 73 (K): -0.877 0.182 1.268 -0.349 -0.235 -0.428 RESID 74 (Q): 3.355 -0.158 -0.382 0.542 -0.459 0.265 RESID 75 (N): -1.456 -0.291 -1.053 0.790 0.707 -0.236 RESID 76 (N): 0.153 0.152 -0.179 0.086 -0.016 -0.138 RESID 77 (L): -0.502 -0.417 -0.484 0.197 -0.619 0.066 RESID 78 (K): -3.085 0.420 ----- -0.492 -0.586 0.064 RESID 79 (I): -0.544 -0.421 -0.584 1.269 2.065 -0.768 RESID 80 (K): -0.560 -0.435 -0.253 1.311 -1.461 -0.356 RESID 81 (L): -2.616 -0.013 0.727 -1.501 -1.538 -0.437 RESID 82 (L): -1.409 0.047 1.611 -0.871 -2.568 0.157 RESID 83 (S): -0.791 0.221 1.395 0.513 0.467 0.444 RESID 84 (G): 4.483 ----- -0.736 -0.302 ----- 0.008 RESID 85 (K): -4.409 -0.374 1.390 -0.094 0.848 -0.149 RESID 86 (L): -1.075 -0.485 -0.933 0.359 0.518 0.100 RESID 87 (T): -9.634 -0.623 -1.488 -3.025 -0.544 -1.701 RESID 88 (D): -2.719 -0.196 1.161 1.538 -0.379 -0.506 RESID 89 (E): -0.746 -0.190 0.153 -1.001 -0.325 -0.391 RESID 90 (K): 1.613 -0.180 0.258 0.658 -0.169 -0.055 RESID 91 (E): -0.958 -0.124 -1.493 -0.089 -1.034 1.343 RESID 92 (Y): -2.829 0.184 -0.476 0.448 0.483 -0.215 RESID 93 (A): 1.225 -0.039 2.320 0.801 -0.805 -0.203 RESID 94 (Y): 2.903 -0.363 -0.299 1.872 -2.222 0.304 RESID 95 (L): 1.358 -0.405 0.018 0.632 -1.000 -0.446 RESID 96 (K): -0.205 0.033 0.832 -1.586 0.363 -0.682 RESID 97 (G): 10.004 ----- -1.256 1.523 ----- 1.228 RESID 98 (V): 2.616 0.002 -0.924 -0.839 -0.565 0.640 RESID 99 (V): 3.439 -0.187 -0.484 1.413 0.339 0.514 RESID 100 (P): ----- -0.489 ----- 0.256 -0.712 ----- RESID 101 (K): 3.307 0.288 -0.333 -0.240 -0.641 0.039 RESID 102 (G): 3.915 ----- -0.150 -0.633 ----- 0.625 RESID 103 (W): -2.514 -0.043 0.346 0.029 0.039 0.587 RESID 104 (E): 5.940 -0.115 0.195 2.021 -0.607 1.393 RESID 105 (G): ----- ----- ----- 0.118 ----- ----- RESID 106 (T): -5.461 -0.156 2.368 1.338 1.806 0.339 RESID 107 (G): -1.011 ----- -0.333 -0.618 ----- -0.378 RESID 108 (K): -5.645 -0.107 1.055 0.389 -0.473 0.047 RESID 109 (T): -4.571 -0.100 0.663 -0.272 1.117 0.484 RESID 110 (W): -1.560 -0.372 -1.472 0.328 0.839 0.239 RESID 111 (D): -4.886 -0.147 ----- -0.191 0.186 -0.095 RESID 112 (D): -1.317 -0.265 0.404 0.419 0.144 -0.124 RESID 113 (V): 2.325 -0.136 1.968 -0.126 -1.587 -0.035 RESID 114 (P): ----- -0.599 ----- 0.598 -0.671 ----- RESID 115 (G): -0.710 ----- ----- 0.307 ----- -0.739 RESID 116 (L): 4.608 -0.503 ----- 1.449 1.304 0.025 RESID 117 (G): 5.632 ----- ----- 1.281 ----- -0.185 RESID 118 (G): 3.362 ----- ----- 1.400 ----- -1.025 RESID 119 (S): 4.829 ----- ----- 0.870 -0.531 0.343 RESID 120 (T): -4.650 -0.509 ----- -0.406 0.052 0.171 RESID 121 (V): -0.788 0.043 ----- 1.500 0.222 -0.335 RESID 122 (A): 1.614 -0.054 ----- 0.764 -0.040 0.181 RESID 123 (L): -2.903 -0.113 0.116 -0.578 0.600 -0.174 RESID 124 (R): -1.615 -0.378 -1.070 3.952 0.749 -0.361 RESID 125 (I): -1.266 0.074 0.167 0.015 1.034 -0.096 RESID 126 (G): 1.147 ----- 0.346 -1.361 ----- -0.285 RESID 127 (F): -0.523 0.023 -3.544 0.119 -0.576 -0.078 RESID 128 (S): -0.273 0.017 ----- 3.672 0.239 0.314 RESID 129 (N): -3.733 -0.208 -1.715 0.752 -0.696 0.340 RESID 130 (K): -3.172 -0.162 -0.249 0.576 1.078 -0.774 RESID 131 (G): 0.076 ----- 0.735 -0.536 ----- -0.246 RESID 132 (K): 0.775 0.457 -1.543 -1.452 -1.730 0.144 RESID 133 (G): -5.314 ----- -0.625 -0.425 ----- -0.700 RESID 134 (H): -0.674 -0.172 0.703 0.827 2.108 0.023 RESID 135 (D): 2.349 0.329 ----- 1.111 1.683 0.415 RESID 136 (A): 10.341 0.550 ----- -0.138 1.540 3.440 RESID 137 (I): -2.795 0.164 ----- -1.810 -0.302 2.149 RESID 138 (N): 0.919 -0.012 -0.585 2.122 3.421 -0.974 RESID 139 (L): 1.875 -0.789 ----- 1.492 1.865 0.429 RESID 140 (E): -2.936 0.057 ----- -0.676 0.302 1.877 RESID 141 (L): 3.106 0.028 -1.193 1.398 0.338 0.719 RESID 142 (H): -3.072 -0.002 ----- -0.349 -1.085 -0.681 RESID 143 (E): -4.197 0.625 ----- -0.211 -0.055 0.513 RESID 144 (T): -1.409 -0.238 ----- 1.445 -1.621 -0.231 RESID 145 (A): 0.619 -0.794 0.204 0.719 2.048 -0.448 RESID 146 (H): -4.336 0.708 ----- 1.419 0.117 -0.775 RESID 147 (A): -0.473 0.582 ----- -0.502 -0.021 -0.471 RESID 148 (I): 0.549 -0.243 ----- 0.228 0.280 0.013 RESID 149 (D): -1.475 -0.239 -1.652 -0.599 1.289 0.604 RESID 150 (H): -5.438 0.179 -2.091 0.297 -0.245 -0.148 RESID 151 (I): -2.817 -0.433 -0.326 -1.246 -0.886 0.509 RESID 152 (V): -1.755 -0.084 0.159 -0.736 -0.421 -0.399 RESID 153 (L): -3.714 0.075 0.002 -1.516 -0.201 -0.319 RESID 154 (N): -1.118 -0.394 -0.603 0.243 1.155 -0.652 RESID 155 (D): -1.228 -0.657 0.767 -0.138 -1.865 0.424 RESID 156 (I): 4.662 0.141 1.322 0.513 -0.848 -1.282 RESID 157 (S): 6.281 -0.321 1.882 0.117 -0.897 1.271 RESID 158 (K): -4.186 0.287 0.046 -1.573 0.293 -0.499 RESID 159 (S): 2.048 -0.086 -0.794 1.292 1.440 0.286 RESID 160 (A): -2.597 -0.065 ----- 0.324 -0.991 0.205 RESID 161 (Q): -1.947 -0.009 0.467 0.725 0.286 0.364 RESID 162 (F): -2.994 -0.136 -0.324 0.044 0.266 -0.019 RESID 163 (K): 0.347 -0.347 -0.408 1.978 -0.433 0.923 RESID 164 (Q): -3.408 -0.007 -0.407 -0.683 -0.432 -0.539 RESID 165 (I): 1.150 -0.315 0.244 0.360 0.119 -1.114 RESID 166 (F): 0.210 0.200 0.522 -1.179 0.292 0.194 RESID 167 (A): 2.986 -0.204 0.233 0.104 -0.042 0.230 RESID 168 (K): -2.888 0.025 0.619 -0.508 0.920 -0.587 RESID 169 (E): 0.870 -0.345 -1.389 1.056 -0.389 -0.137 RESID 170 (G): -4.023 ----- -2.493 -1.737 ----- -0.288 RESID 171 (R): -5.075 0.051 2.459 -2.038 0.327 -1.015 RESID 172 (S): 2.458 -0.296 -1.553 1.478 -0.345 0.044 RESID 173 (L): -0.032 0.001 -0.775 -2.012 -0.345 1.477 RESID 174 (G): 0.048 ----- -2.114 -1.968 ----- -0.778 RESID 175 (N): -3.649 -0.453 ----- 1.256 0.091 0.588 RESID 176 (V): -6.503 -0.341 -0.141 0.172 0.538 -0.044 RESID 177 (N): 0.476 0.130 -3.050 -2.130 -0.805 0.092 RESID 178 (Y): 1.116 0.271 ----- -0.678 0.481 -0.070 RESID 179 (L): 1.427 -0.382 ----- 1.439 -0.443 0.052 RESID 180 (G): -12.277 ----- ----- -0.491 ----- -1.625 RESID 181 (V): -1.924 0.112 0.402 0.758 0.467 -0.461 RESID 182 (Y): 3.742 0.308 -0.257 -0.947 -0.441 -0.151 RESID 183 (P): ----- -0.999 ----- 1.369 -2.227 ----- RESID 184 (E): -0.674 0.286 2.848 -0.288 -0.435 1.847 RESID 185 (E): 0.721 0.355 ----- -1.058 -1.033 -0.059 RESID 186 (F): -1.037 -0.005 1.497 1.835 0.215 0.364 RESID 187 (F): -1.334 -0.611 -1.763 0.729 0.446 0.897 RESID 188 (A): -0.574 -0.285 -1.199 -0.664 -2.435 -1.301 RESID 189 (E): -1.917 0.374 0.209 -1.102 1.084 -0.296 RESID 190 (S): -0.010 -0.757 -1.388 0.716 -1.410 0.159 RESID 191 (F): 1.603 -0.529 0.411 0.512 0.483 -0.263 RESID 192 (A): -2.429 -0.049 -0.551 0.720 -0.137 -0.495 RESID 193 (Y): -1.249 -0.519 0.557 0.441 1.622 0.428 RESID 194 (Y): -2.761 -0.756 1.135 0.132 -0.416 0.450 RESID 195 (Y): -2.627 -0.209 -0.247 1.311 1.735 -0.511 RESID 196 (L): 2.127 -0.203 -1.267 3.630 -3.793 -0.284 RESID 197 (N): -1.541 -0.384 -0.310 0.048 -0.050 -0.313 RESID 198 (Q): -2.772 0.767 0.361 -0.798 0.469 -0.285 RESID 199 (D): 1.612 -0.006 1.645 -0.132 0.008 0.121 RESID 200 (T): 1.039 -0.051 ----- -0.240 1.021 0.721 RESID 201 (N): 3.515 -0.434 -0.596 2.445 1.460 -0.342 RESID 202 (S): -1.999 -0.102 0.832 0.291 -0.327 -0.027 RESID 203 (K): 1.632 0.124 0.098 -0.269 -0.365 0.258 RESID 204 (L): 1.043 -0.147 -1.089 2.289 0.817 0.304 RESID 205 (K): -1.963 -0.432 -1.205 0.764 0.256 -0.274 RESID 206 (S): -5.359 -0.100 -0.229 -0.691 0.096 -0.226 RESID 207 (A): -1.031 0.199 1.180 0.344 0.734 0.662 RESID 208 (C): -1.618 -0.609 -2.005 -0.823 1.791 0.375 RESID 209 (P): ----- 0.002 ----- -0.027 -0.014 ----- RESID 210 (Q): 5.275 0.023 1.530 1.012 0.722 2.718 RESID 211 (T): 7.805 -0.505 ----- 1.824 -0.707 1.141 RESID 212 (Y): 1.116 -0.868 -1.072 2.716 1.658 0.743 RESID 213 (S): -3.145 0.044 -0.201 0.970 -0.215 -0.221 RESID 214 (F): -0.321 -0.171 1.621 -0.210 0.020 -0.180 RESID 215 (L): 0.787 -0.206 1.064 -0.415 -0.859 -0.152 RESID 216 (Q): 2.698 -0.241 1.075 0.256 1.452 -0.152 RESID 217 (N): -2.461 -0.270 0.239 0.323 0.107 0.459 RESID 218 (L): 1.540 -0.150 -0.545 -0.606 1.002 -0.223 RESID 219 (A): -3.112 -0.366 -2.108 -1.762 -0.486 -1.125 DATA CS_STAT_INFO N RMS: 3.209 ppm Count: 183 Average Difference: 0.319 +/- 3.202 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 205 Average Difference: 0.103 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 153 Average Difference: 0.063 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 191 Average Difference: -0.205 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 175 Average Difference: 0.025 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 184 Average Difference: -0.016 +/- 0.699 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 116.662 -0.276 RESID 29 (T): HA 4.221 4.221 4.044 0.177 RESID 29 (T): C 176.111 176.111 176.375 -0.264 RESID 29 (T): CA 64.034 64.034 66.168 -2.134 RESID 29 (T): CB 68.958 68.958 68.838 0.120 RESID 29 (T): H 8.428 8.428 8.433 -0.005 RESID 30 (T): N 116.312 116.312 118.395 -2.083 RESID 30 (T): HA 4.111 4.111 3.991 0.120 RESID 30 (T): C 175.925 175.925 176.644 -0.719 RESID 30 (T): CA 64.324 64.324 67.041 -2.717 RESID 30 (T): CB 69.180 69.180 68.499 0.681 RESID 30 (T): H 8.171 8.171 8.285 -0.114 RESID 31 (I): N 121.502 121.502 120.007 1.495 RESID 31 (I): HA 3.796 3.796 4.143 -0.347 RESID 31 (I): C 177.823 177.823 178.438 -0.615 RESID 31 (I): CA 64.297 64.297 64.528 -0.230 RESID 31 (I): CB 37.118 37.118 37.496 -0.378 RESID 31 (I): H 7.928 7.928 7.809 0.119 RESID 32 (Q): N 119.789 119.789 118.895 0.894 RESID 32 (Q): HA 3.868 3.868 4.078 -0.210 RESID 32 (Q): C 178.493 178.493 178.543 -0.050 RESID 32 (Q): CA 59.085 59.085 58.800 0.285 RESID 32 (Q): CB 28.306 28.306 28.217 0.089 RESID 32 (Q): H 8.089 8.089 7.845 0.244 RESID 33 (Q): N 119.307 119.307 120.162 -0.855 RESID 33 (Q): HA 4.114 4.114 3.999 0.115 RESID 33 (Q): C 178.697 178.697 178.502 0.195 RESID 33 (Q): CA 58.895 58.895 59.080 -0.185 RESID 33 (Q): CB 28.105 28.105 28.579 -0.474 RESID 33 (Q): H 8.137 8.137 7.920 0.217 RESID 34 (N): N 119.981 119.981 118.996 0.985 RESID 34 (N): HA 4.362 4.362 4.473 -0.111 RESID 34 (N): C 178.325 178.325 177.581 0.744 RESID 34 (N): CA 55.425 55.425 55.915 -0.490 RESID 34 (N): CB 36.977 36.977 38.014 -1.038 RESID 34 (N): H 8.415 8.415 8.426 -0.011 RESID 35 (K): N 121.518 121.518 119.964 1.554 RESID 35 (K): HA 3.832 3.832 4.066 -0.234 RESID 35 (K): C 179.349 179.349 178.601 0.748 RESID 35 (K): CA 60.893 60.893 59.929 0.964 RESID 35 (K): CB 31.599 31.599 32.460 -0.861 RESID 35 (K): H 8.702 8.702 8.320 0.382 RESID 36 (D): N 122.322 122.322 118.533 3.789 RESID 36 (D): HA 4.446 4.446 4.567 -0.121 RESID 36 (D): C 180.130 180.130 177.981 2.149 RESID 36 (D): CA 57.748 57.748 56.797 0.951 RESID 36 (D): CB 39.817 39.817 40.866 -1.049 RESID 36 (D): H 8.175 8.175 7.746 0.429 RESID 37 (T): N 121.354 121.354 116.349 5.005 RESID 37 (T): HA 3.843 3.843 4.121 -0.278 RESID 37 (T): C 176.949 176.949 176.643 0.306 RESID 37 (T): CA 67.086 67.086 66.723 0.363 RESID 37 (T): CB 67.656 67.656 69.045 -1.389 RESID 37 (T): H 8.507 8.507 7.723 0.784 RESID 38 (L): N 119.940 119.940 122.813 -2.873 RESID 38 (L): HA 3.948 3.948 3.943 0.005 RESID 38 (L): C 178.790 178.790 177.999 0.791 RESID 38 (L): CA 58.147 58.147 58.234 -0.087 RESID 38 (L): CB 41.414 41.414 41.399 0.015 RESID 38 (L): H 8.688 8.688 8.678 0.010 RESID 39 (S): N 116.718 116.718 113.328 3.390 RESID 39 (S): HA 4.404 4.404 4.102 0.302 RESID 39 (S): C 175.739 175.739 175.885 -0.146 RESID 39 (S): CA 61.659 61.659 60.510 1.149 RESID 39 (S): CB 62.751 62.751 63.075 -0.324 RESID 39 (S): H 8.220 8.220 8.003 0.217 RESID 40 (Q): N 118.085 118.085 116.925 1.160 RESID 40 (Q): HA 4.420 4.420 4.308 0.112 RESID 40 (Q): C 175.776 175.776 176.842 -1.066 RESID 40 (Q): CA 55.942 55.942 57.016 -1.074 RESID 40 (Q): CB 29.351 29.351 29.601 -0.250 RESID 40 (Q): H 7.492 7.492 7.625 -0.133 RESID 41 (I): N 115.794 115.794 109.803 5.991 RESID 41 (I): HA 4.332 4.332 4.443 -0.111 RESID 41 (I): C 174.455 174.455 175.526 -1.071 RESID 41 (I): CA 62.334 62.334 60.769 1.565 RESID 41 (I): CB 41.413 41.413 40.302 1.111 RESID 41 (I): H 7.520 7.520 7.624 -0.104 RESID 42 (V): N 120.293 120.293 122.702 -2.409 RESID 42 (V): HA 4.476 4.476 4.193 0.283 RESID 42 (V): C 175.683 175.683 174.948 0.735 RESID 42 (V): CA 62.351 62.351 62.512 -0.161 RESID 42 (V): CB 31.716 31.716 32.662 -0.946 RESID 42 (V): H 8.052 8.052 7.896 0.156 RESID 43 (V): N 129.863 129.863 124.203 5.660 RESID 43 (V): HA 4.146 4.146 4.268 -0.122 RESID 43 (V): C 174.995 174.995 173.408 1.587 RESID 43 (V): CA 61.044 61.044 60.433 0.611 RESID 43 (V): CB 33.869 33.869 35.616 -1.747 RESID 43 (V): H 8.865 8.865 8.541 0.324 RESID 44 (F): N 126.292 126.292 125.730 0.562 RESID 44 (F): HA 4.420 4.420 5.163 -0.743 RESID 44 (F): C 173.376 173.376 174.263 -0.887 RESID 44 (F): CA 56.797 56.797 54.699 2.099 RESID 44 (F): CB 37.723 37.723 39.061 -1.338 RESID 44 (F): H 8.624 8.624 8.335 0.289 RESID 45 (P): HA 4.592 4.592 4.371 0.221 RESID 45 (P): CA 62.577 62.577 62.924 -0.347 RESID 45 (P): CB 31.511 31.511 32.001 -0.489 RESID 46 (T): N 110.574 110.574 114.764 -4.190 RESID 46 (T): HA 4.366 4.366 4.363 0.003 RESID 46 (T): C 175.620 175.620 175.939 -0.319 RESID 46 (T): CA 62.019 62.019 62.952 -0.933 RESID 46 (T): CB 69.784 69.784 69.059 0.725 RESID 46 (T): H 8.258 8.258 8.433 -0.175 RESID 47 (G): N 110.375 110.375 109.073 1.302 RESID 47 (G): C 173.358 173.358 173.594 -0.236 RESID 47 (G): CA 44.476 44.476 44.484 -0.008 RESID 47 (G): H 8.077 8.077 7.913 0.164 RESID 48 (N): HA 4.680 4.680 4.739 -0.059 RESID 48 (N): CA 53.740 53.740 53.355 0.385 RESID 48 (N): CB 38.528 38.528 38.915 -0.387 RESID 49 (Y): N 118.289 118.289 117.683 0.606 RESID 49 (Y): HA 4.698 4.698 4.725 -0.027 RESID 49 (Y): C 172.874 172.874 174.157 -1.283 RESID 49 (Y): CA 55.897 55.897 56.080 -0.183 RESID 49 (Y): CB 39.307 39.307 39.322 -0.015 RESID 49 (Y): H 7.747 7.747 7.795 -0.048 RESID 50 (D): N 118.670 118.670 123.281 -4.611 RESID 50 (D): HA 4.497 4.497 4.636 -0.139 RESID 50 (D): C 175.479 175.479 177.088 -1.609 RESID 50 (D): CA 53.106 53.106 53.775 -0.669 RESID 50 (D): CB 39.654 39.654 40.162 -0.508 RESID 50 (D): H 8.869 8.869 9.090 -0.221 RESID 51 (K): N 128.533 128.533 124.152 4.381 RESID 51 (K): HA 3.870 3.870 3.933 -0.063 RESID 51 (K): C 178.623 178.623 178.436 0.187 RESID 51 (K): CA 59.363 59.363 58.806 0.557 RESID 51 (K): CB 32.232 32.232 31.979 0.253 RESID 51 (K): H 7.997 7.997 7.922 0.075 RESID 52 (N): N 117.129 117.129 119.287 -2.158 RESID 52 (N): HA 4.441 4.441 4.520 -0.079 RESID 52 (N): C 178.325 178.325 177.459 0.866 RESID 52 (N): CA 56.257 56.257 55.668 0.589 RESID 52 (N): CB 37.753 37.753 38.103 -0.350 RESID 52 (N): H 8.194 8.194 7.944 0.250 RESID 53 (E): N 123.137 123.137 121.008 2.129 RESID 53 (E): HA 4.392 4.392 4.119 0.273 RESID 53 (E): C 178.437 178.437 178.542 -0.105 RESID 53 (E): CA 57.385 57.385 59.168 -1.783 RESID 53 (E): CB 28.631 28.631 29.349 -0.718 RESID 53 (E): H 8.005 8.005 8.908 -0.903 RESID 54 (A): N 121.708 121.708 121.625 0.083 RESID 54 (A): HA 4.164 4.164 4.126 0.038 RESID 54 (A): C 179.080 179.080 179.627 -0.547 RESID 54 (A): CA 55.653 55.653 55.415 0.238 RESID 54 (A): CB 18.717 18.717 18.455 0.262 RESID 54 (A): H 8.428 8.428 8.422 0.006 RESID 55 (N): N 114.227 114.227 117.312 -3.085 RESID 55 (N): HA 4.483 4.483 4.544 -0.061 RESID 55 (N): C 177.637 177.637 177.471 0.166 RESID 55 (N): CA 55.932 55.932 55.852 0.080 RESID 55 (N): CB 37.830 37.830 38.411 -0.581 RESID 55 (N): H 8.259 8.259 8.080 0.179 RESID 56 (A): N 124.291 124.291 122.983 1.308 RESID 56 (A): HA 4.142 4.142 4.137 0.005 RESID 56 (A): C 180.223 180.223 179.752 0.471 RESID 56 (A): CA 55.383 55.383 55.032 0.351 RESID 56 (A): CB 17.921 17.921 18.341 -0.420 RESID 56 (A): H 7.923 7.923 8.229 -0.306 RESID 57 (M): N 117.868 117.868 118.930 -1.062 RESID 57 (M): HA 4.149 4.149 4.228 -0.079 RESID 57 (M): C 178.623 178.623 178.819 -0.196 RESID 57 (M): CA 59.273 59.273 59.709 -0.436 RESID 57 (M): CB 34.742 34.742 32.802 1.940 RESID 57 (M): H 7.947 7.947 8.531 -0.584 RESID 58 (V): N 118.931 118.931 119.011 -0.080 RESID 58 (V): HA 3.387 3.387 3.619 -0.232 RESID 58 (V): C 177.265 177.265 177.940 -0.675 RESID 58 (V): CA 67.555 67.555 66.766 0.789 RESID 58 (V): CB 31.151 31.151 31.264 -0.113 RESID 58 (V): H 7.757 7.757 8.268 -0.511 RESID 59 (N): N 117.092 117.092 118.156 -1.064 RESID 59 (N): HA 4.215 4.215 4.475 -0.260 RESID 59 (N): C 178.139 178.139 177.433 0.706 RESID 59 (N): CA 56.197 56.197 56.374 -0.177 RESID 59 (N): CB 37.813 37.813 38.741 -0.928 RESID 59 (N): H 8.290 8.290 8.328 -0.038 RESID 60 (R): N 119.679 119.679 119.662 0.017 RESID 60 (R): HA 4.103 4.103 3.982 0.121 RESID 60 (R): C 179.734 179.734 179.057 0.677 RESID 60 (R): CA 60.789 60.789 59.544 1.245 RESID 60 (R): CB 30.898 30.898 30.295 0.603 RESID 60 (R): H 7.739 7.739 8.342 -0.603 RESID 61 (L): N 119.644 119.644 119.254 0.390 RESID 61 (L): HA 3.842 3.842 4.190 -0.348 RESID 61 (L): C 177.786 177.786 178.771 -0.985 RESID 61 (L): CA 57.799 57.799 57.141 0.658 RESID 61 (L): CB 42.585 42.585 41.647 0.938 RESID 61 (L): H 8.027 8.027 8.295 -0.268 RESID 62 (A): N 117.508 117.508 120.897 -3.389 RESID 62 (A): HA 3.775 3.775 4.169 -0.394 RESID 62 (A): C 175.981 175.981 178.626 -2.645 RESID 62 (A): CA 53.466 53.466 54.051 -0.585 RESID 62 (A): CB 17.557 17.557 18.266 -0.709 RESID 62 (A): H 7.817 7.817 8.205 -0.388 RESID 63 (N): N 114.803 114.803 115.735 -0.932 RESID 63 (N): HA 4.596 4.596 4.550 0.046 RESID 63 (N): C 177.060 177.060 175.691 1.369 RESID 63 (N): CA 53.748 53.748 55.386 -1.639 RESID 63 (N): CB 39.344 39.344 38.779 0.565 RESID 63 (N): H 7.384 7.384 7.637 -0.253 RESID 64 (I): N 119.980 119.980 117.968 2.012 RESID 64 (I): HA 2.389 2.389 3.652 -1.263 RESID 64 (I): C 173.581 173.581 175.717 -2.136 RESID 64 (I): CA 63.025 63.025 61.894 1.131 RESID 64 (I): CB 37.345 37.345 38.648 -1.303 RESID 64 (I): H 7.580 7.580 7.230 0.350 RESID 65 (D): HA 4.267 4.267 4.646 -0.379 RESID 65 (D): CA 56.260 56.260 53.821 2.439 RESID 65 (D): CB 43.035 43.035 44.023 -0.988 RESID 65 (D): H 5.020 5.020 7.946 -2.926 RESID 66 (G): N 113.164 113.164 110.488 2.676 RESID 66 (G): C 175.423 175.423 175.552 -0.129 RESID 66 (G): CA 48.067 48.067 46.800 1.268 RESID 66 (G): H 9.138 9.138 8.628 0.510 RESID 67 (K): N 120.670 120.670 121.111 -0.441 RESID 67 (K): HA 3.974 3.974 3.955 0.019 RESID 67 (K): C 180.391 180.391 178.347 2.044 RESID 67 (K): CA 59.498 59.498 59.180 0.318 RESID 67 (K): CB 31.691 31.691 32.004 -0.313 RESID 67 (K): H 9.108 9.108 8.036 1.072 RESID 68 (Y): N 116.278 116.278 118.541 -2.263 RESID 68 (Y): HA 4.422 4.422 4.426 -0.004 RESID 68 (Y): C 178.288 178.288 177.896 0.392 RESID 68 (Y): CA 58.553 58.553 59.438 -0.885 RESID 68 (Y): CB 38.083 38.083 37.629 0.454 RESID 68 (Y): H 7.214 7.214 6.979 0.235 RESID 69 (L): N 116.701 116.701 120.689 -3.988 RESID 69 (L): HA 3.806 3.806 3.984 -0.178 RESID 69 (L): C 178.344 178.344 179.025 -0.681 RESID 69 (L): CA 58.003 58.003 58.078 -0.075 RESID 69 (L): CB 41.414 41.414 41.211 0.203 RESID 69 (L): H 7.111 7.111 7.830 -0.719 RESID 70 (N): N 116.788 116.788 117.269 -0.481 RESID 70 (N): HA 4.221 4.221 4.385 -0.164 RESID 70 (N): C 177.432 177.432 177.284 0.148 RESID 70 (N): CA 56.482 56.482 56.527 -0.045 RESID 70 (N): CB 37.925 37.925 38.414 -0.489 RESID 70 (N): H 8.900 8.900 8.700 0.200 RESID 71 (A): N 121.526 121.526 123.928 -2.402 RESID 71 (A): HA 4.234 4.234 4.143 0.091 RESID 71 (A): C 180.837 180.837 179.740 1.097 RESID 71 (A): CA 54.952 54.952 55.104 -0.152 RESID 71 (A): CB 19.362 19.362 18.410 0.952 RESID 71 (A): H 7.214 7.214 7.603 -0.389 RESID 72 (L): N 120.223 120.223 118.928 1.295 RESID 72 (L): HA 3.786 3.786 3.896 -0.110 RESID 72 (L): C 178.474 178.474 178.856 -0.382 RESID 72 (L): CA 58.426 58.426 57.618 0.807 RESID 72 (L): CB 40.610 40.610 41.538 -0.928 RESID 72 (L): H 8.165 8.165 8.292 -0.127 RESID 73 (K): N 119.642 119.642 119.976 -0.334 RESID 73 (K): HA 4.067 4.067 3.843 0.224 RESID 73 (K): C 180.651 180.651 179.158 1.493 RESID 73 (K): CA 59.408 59.408 59.863 -0.455 RESID 73 (K): CB 32.025 32.025 32.334 -0.309 RESID 73 (K): H 7.828 7.828 8.258 -0.430 RESID 74 (Q): N 120.131 120.131 116.277 3.854 RESID 74 (Q): HA 3.999 3.999 4.167 -0.168 RESID 74 (Q): C 176.688 176.688 177.979 -1.291 RESID 74 (Q): CA 58.477 58.477 58.066 0.411 RESID 74 (Q): CB 28.201 28.201 28.885 -0.684 RESID 74 (Q): H 8.422 8.422 8.079 0.343 RESID 75 (N): N 114.522 114.522 115.967 -1.445 RESID 75 (N): HA 4.568 4.568 4.669 -0.101 RESID 75 (N): C 173.190 173.190 174.462 -1.272 RESID 75 (N): CA 54.040 54.040 54.271 -0.231 RESID 75 (N): CB 39.974 39.974 38.784 1.190 RESID 75 (N): H 7.323 7.323 7.801 -0.478 RESID 76 (N): N 115.310 115.310 114.019 1.291 RESID 76 (N): HA 4.378 4.378 4.345 0.033 RESID 76 (N): C 173.469 173.469 174.328 -0.859 RESID 76 (N): CA 54.302 54.302 53.796 0.506 RESID 76 (N): CB 36.823 36.823 36.668 0.155 RESID 76 (N): H 8.114 8.114 7.913 0.201 RESID 77 (L): N 120.098 120.098 122.035 -1.937 RESID 77 (L): HA 4.237 4.237 4.278 -0.041 RESID 77 (L): C 175.721 175.721 176.217 -0.496 RESID 77 (L): CA 55.099 55.099 54.301 0.798 RESID 77 (L): CB 42.045 42.045 40.404 1.641 RESID 77 (L): H 7.592 7.592 8.010 -0.418 RESID 78 (K): N 122.536 122.536 125.544 -3.008 RESID 78 (K): HA 5.144 5.144 4.378 0.766 RESID 78 (K): CA 52.881 52.881 54.651 -1.770 RESID 78 (K): CB 33.427 33.427 33.099 0.328 RESID 78 (K): H 8.044 8.044 7.875 0.169 RESID 79 (I): N 122.630 122.630 123.100 -0.470 RESID 79 (I): HA 4.228 4.228 4.297 -0.069 RESID 79 (I): C 174.139 174.139 174.942 -0.803 RESID 79 (I): CA 60.255 60.255 58.877 1.378 RESID 79 (I): CB 39.561 39.561 36.567 2.994 RESID 79 (I): H 8.163 8.163 8.250 -0.087 RESID 80 (K): N 127.357 127.357 128.836 -1.479 RESID 80 (K): HA 4.471 4.471 4.509 -0.038 RESID 80 (K): C 174.530 174.530 174.699 -0.169 RESID 80 (K): CA 55.821 55.821 55.163 0.658 RESID 80 (K): CB 33.978 33.978 33.660 0.318 RESID 80 (K): H 8.610 8.610 8.722 -0.112 RESID 81 (L): N 124.666 124.666 127.288 -2.622 RESID 81 (L): HA 5.037 5.037 5.155 -0.118 RESID 81 (L): C 175.944 175.944 175.656 0.288 RESID 81 (L): CA 53.106 53.106 54.297 -1.191 RESID 81 (L): CB 41.533 41.533 42.953 -1.420 RESID 81 (L): H 8.209 8.209 8.442 -0.233 RESID 82 (L): N 120.621 120.621 119.225 1.396 RESID 82 (L): HA 4.715 4.715 4.818 -0.103 RESID 82 (L): C 177.786 177.786 175.512 2.274 RESID 82 (L): CA 53.241 53.241 54.445 -1.204 RESID 82 (L): CB 43.935 43.935 45.195 -1.260 RESID 82 (L): H 9.014 9.014 8.826 0.188 RESID 83 (S): N 115.904 115.904 114.676 1.228 RESID 83 (S): HA 4.679 4.679 4.585 0.094 RESID 83 (S): C 174.827 174.827 174.585 0.242 RESID 83 (S): CA 57.899 57.899 58.386 -0.487 RESID 83 (S): CB 64.191 64.191 64.415 -0.224 RESID 83 (S): H 9.197 9.197 8.708 0.489 RESID 84 (G): N 112.888 112.888 109.385 3.503 RESID 84 (G): C 171.888 171.888 173.421 -1.533 RESID 84 (G): CA 44.193 44.193 44.314 -0.121 RESID 84 (G): H 7.442 7.442 7.717 -0.275 RESID 85 (K): N 115.351 115.351 119.244 -3.893 RESID 85 (K): HA 3.856 3.856 4.403 -0.547 RESID 85 (K): C 179.758 179.758 178.365 1.393 RESID 85 (K): CA 56.482 56.482 55.521 0.961 RESID 85 (K): CB 33.762 33.762 33.233 0.529 RESID 85 (K): H 8.114 8.114 8.164 -0.050 RESID 86 (L): N 124.335 124.335 124.087 0.248 RESID 86 (L): HA 3.626 3.626 4.196 -0.570 RESID 86 (L): C 177.488 177.488 178.011 -0.523 RESID 86 (L): CA 58.958 58.958 57.926 1.032 RESID 86 (L): CB 42.734 42.734 42.599 0.135 RESID 86 (L): H 9.287 9.287 8.794 0.493 RESID 87 (T): N 97.035 97.035 108.963 -11.928 RESID 87 (T): HA 3.598 3.598 4.354 -0.756 RESID 87 (T): C 173.748 173.748 175.723 -1.975 RESID 87 (T): CA 61.061 61.061 63.139 -2.078 RESID 87 (T): CB 67.683 67.683 68.241 -0.558 RESID 87 (T): H 6.446 6.446 8.461 -2.015 RESID 88 (D): N 117.919 117.919 121.757 -3.838 RESID 88 (D): HA 4.592 4.592 4.440 0.152 RESID 88 (D): C 177.302 177.302 176.459 0.843 RESID 88 (D): CA 54.900 54.900 56.317 -1.417 RESID 88 (D): CB 40.967 40.967 41.250 -0.283 RESID 88 (D): H 7.095 7.095 7.737 -0.642 RESID 89 (E): N 119.162 119.162 119.633 -0.471 RESID 89 (E): HA 4.219 4.219 4.330 -0.111 RESID 89 (E): C 177.823 177.823 177.806 0.017 RESID 89 (E): CA 54.778 54.778 56.244 -1.466 RESID 89 (E): CB 30.067 30.067 29.780 0.287 RESID 89 (E): H 7.323 7.323 7.779 -0.456 RESID 90 (K): N 124.490 124.490 125.778 -1.288 RESID 90 (K): HA 3.852 3.852 3.944 -0.092 RESID 90 (K): C 178.958 178.958 178.706 0.252 RESID 90 (K): CA 59.858 59.858 59.831 0.027 RESID 90 (K): CB 32.052 32.052 32.224 -0.172 RESID 90 (K): H 8.730 8.730 8.723 0.007 RESID 91 (E): N 117.474 117.474 121.080 -3.606 RESID 91 (E): HA 3.956 3.956 3.936 0.020 RESID 91 (E): C 176.018 176.018 177.902 -1.884 RESID 91 (E): CA 58.373 58.373 58.474 -0.101 RESID 91 (E): CB 27.805 27.805 28.895 -1.090 RESID 91 (E): H 10.010 10.010 8.632 1.378 RESID 92 (Y): N 115.412 115.412 116.206 -0.794 RESID 92 (Y): HA 4.733 4.733 4.672 0.061 RESID 92 (Y): C 175.628 175.628 176.004 -0.376 RESID 92 (Y): CA 55.909 55.909 56.079 -0.170 RESID 92 (Y): CB 38.011 38.011 37.793 0.218 RESID 92 (Y): H 7.211 7.211 7.613 -0.402 RESID 93 (A): N 124.948 124.948 123.752 1.196 RESID 93 (A): HA 4.146 4.146 4.175 -0.029 RESID 93 (A): C 180.130 180.130 178.056 2.074 RESID 93 (A): CA 55.087 55.087 54.394 0.693 RESID 93 (A): CB 17.737 17.737 18.542 -0.805 RESID 93 (A): H 7.385 7.385 7.448 -0.063 RESID 94 (Y): N 115.280 115.280 113.378 1.902 RESID 94 (Y): HA 4.311 4.311 4.574 -0.263 RESID 94 (Y): C 175.628 175.628 176.345 -0.717 RESID 94 (Y): CA 58.639 58.639 56.846 1.792 RESID 94 (Y): CB 36.182 36.182 37.992 -1.810 RESID 94 (Y): H 8.109 8.109 7.956 0.153 RESID 95 (L): N 122.115 122.115 119.880 2.235 RESID 95 (L): HA 3.733 3.733 4.071 -0.338 RESID 95 (L): C 176.446 176.446 176.393 0.053 RESID 95 (L): CA 54.141 54.141 53.732 0.409 RESID 95 (L): CB 40.424 40.424 41.321 -0.897 RESID 95 (L): H 7.120 7.120 7.612 -0.492 RESID 96 (K): N 119.941 119.941 118.475 1.466 RESID 96 (K): HA 4.159 4.159 4.152 0.007 RESID 96 (K): C 178.995 178.995 177.953 1.042 RESID 96 (K): CA 58.352 58.352 59.138 -0.786 RESID 96 (K): CB 32.603 32.603 32.441 0.163 RESID 96 (K): H 7.409 7.409 7.981 -0.572 RESID 97 (G): N 115.022 115.022 105.501 9.521 RESID 97 (G): C 173.277 173.277 174.356 -1.079 RESID 97 (G): CA 46.001 46.001 44.448 1.553 RESID 97 (G): H 9.784 9.784 8.488 1.296 RESID 98 (V): N 122.882 122.882 117.472 5.410 RESID 98 (V): HA 4.021 4.021 4.139 -0.118 RESID 98 (V): C 174.697 174.697 175.468 -0.771 RESID 98 (V): CA 62.472 62.472 62.539 -0.067 RESID 98 (V): CB 31.691 31.691 32.452 -0.761 RESID 98 (V): H 8.173 8.173 7.411 0.762 RESID 99 (V): N 130.243 130.243 123.880 6.363 RESID 99 (V): HA 4.237 4.237 4.537 -0.300 RESID 99 (V): C 174.640 174.640 175.436 -0.796 RESID 99 (V): CA 60.758 60.758 59.344 1.414 RESID 99 (V): CB 33.149 33.149 33.336 -0.187 RESID 99 (V): H 8.826 8.826 8.373 0.453 RESID 100 (P): HA 4.113 4.113 4.464 -0.351 RESID 100 (P): CA 62.026 62.026 61.688 0.338 RESID 100 (P): CB 31.150 31.150 31.717 -0.567 RESID 101 (K): N 123.142 123.142 120.215 2.927 RESID 101 (K): HA 4.182 4.182 4.033 0.149 RESID 101 (K): C 177.693 177.693 178.220 -0.527 RESID 101 (K): CA 57.832 57.832 57.440 0.392 RESID 101 (K): CB 31.511 31.511 31.667 -0.156 RESID 101 (K): H 8.346 8.346 8.222 0.124 RESID 102 (G): N 115.377 115.377 111.071 4.306 RESID 102 (G): C 175.739 175.739 176.284 -0.545 RESID 102 (G): CA 45.333 45.333 45.930 -0.597 RESID 102 (G): H 9.344 9.344 8.999 0.345 RESID 103 (W): N 120.309 120.309 122.630 -2.321 RESID 103 (W): HA 4.750 4.750 4.862 -0.112 RESID 103 (W): C 176.818 176.818 177.236 -0.418 RESID 103 (W): CA 55.694 55.694 55.584 0.110 RESID 103 (W): CB 28.223 28.223 28.689 -0.466 RESID 103 (W): H 8.275 8.275 7.865 0.410 RESID 104 (E): N 125.509 125.509 119.172 6.337 RESID 104 (E): HA 4.050 4.050 4.111 -0.061 RESID 104 (E): C 178.008 178.008 177.939 0.069 RESID 104 (E): CA 60.353 60.353 58.877 1.476 RESID 104 (E): CB 27.646 27.646 28.721 -1.075 RESID 104 (E): H 9.793 9.793 8.459 1.334 RESID 105 (G): CA 45.626 45.626 46.199 -0.573 RESID 106 (T): N 107.900 107.900 112.514 -4.614 RESID 106 (T): HA 4.286 4.286 4.048 0.238 RESID 106 (T): C 176.297 176.297 176.321 -0.024 RESID 106 (T): CA 62.841 62.841 62.610 0.231 RESID 106 (T): CB 71.647 71.647 69.228 2.419 RESID 106 (T): H 7.708 7.708 7.491 0.217 RESID 107 (G): N 110.957 110.957 109.750 1.207 RESID 107 (G): C 173.451 173.451 174.017 -0.566 RESID 107 (G): CA 45.403 45.403 44.763 0.640 RESID 107 (G): H 8.282 8.282 8.052 0.230 RESID 108 (K): N 120.663 120.663 119.351 1.312 RESID 108 (K): HA 4.495 4.495 4.704 -0.209 RESID 108 (K): C 175.925 175.925 175.057 0.868 RESID 108 (K): CA 55.529 55.529 54.282 1.247 RESID 108 (K): CB 34.895 34.895 34.625 0.270 RESID 108 (K): H 7.783 7.783 7.717 0.066 RESID 109 (T): N 109.589 109.589 109.677 -0.088 RESID 109 (T): HA 4.858 4.858 4.985 -0.127 RESID 109 (T): C 176.465 176.465 175.899 0.566 RESID 109 (T): CA 59.751 59.751 60.035 -0.284 RESID 109 (T): CB 72.983 72.983 71.406 1.577 RESID 109 (T): H 8.642 8.642 8.028 0.614 RESID 110 (W): N 120.044 120.044 121.803 -1.759 RESID 110 (W): HA 4.049 4.049 4.282 -0.233 RESID 110 (W): C 177.135 177.135 178.562 -1.427 RESID 110 (W): CA 61.407 61.407 61.439 -0.032 RESID 110 (W): CB 29.801 29.801 29.043 0.758 RESID 110 (W): H 9.185 9.185 8.890 0.295 RESID 111 (D): N 113.992 113.992 118.882 -4.890 RESID 111 (D): HA 4.307 4.307 4.410 -0.103 RESID 111 (D): CA 56.257 56.257 57.231 -0.974 RESID 111 (D): CB 40.952 40.952 40.750 0.202 RESID 111 (D): H 8.191 8.191 8.120 0.071 RESID 112 (D): N 115.237 115.237 117.622 -2.385 RESID 112 (D): HA 4.614 4.614 4.954 -0.340 RESID 112 (D): C 176.390 176.390 176.042 0.348 RESID 112 (D): CA 54.288 54.288 53.375 0.913 RESID 112 (D): CB 42.945 42.945 41.837 1.108 RESID 112 (D): H 7.963 7.963 8.012 -0.049 RESID 113 (V): N 125.463 125.463 121.309 4.154 RESID 113 (V): HA 4.166 4.166 4.174 -0.008 RESID 113 (V): C 176.328 176.328 175.102 1.226 RESID 113 (V): CA 60.893 60.893 61.313 -0.420 RESID 113 (V): CB 32.475 32.475 33.406 -0.931 RESID 113 (V): H 7.611 7.611 7.627 -0.016 RESID 114 (P): HA 4.121 4.121 4.738 -0.617 RESID 114 (P): CA 63.780 63.780 63.735 0.045 RESID 114 (P): CB 31.635 31.635 32.406 -0.771 RESID 115 (G): N 104.190 104.190 102.883 1.307 RESID 115 (G): CA 45.567 45.567 44.587 0.980 RESID 115 (G): H 6.802 6.802 7.427 -0.625 RESID 116 (L): N 121.637 121.637 116.648 4.989 RESID 116 (L): HA 4.485 4.485 5.199 -0.714 RESID 116 (L): CA 55.200 55.200 53.855 1.345 RESID 116 (L): CB 46.027 46.027 45.043 0.984 RESID 116 (L): H 8.846 8.846 8.902 -0.056 RESID 117 (G): N 111.343 111.343 105.126 6.217 RESID 117 (G): CA 44.916 44.916 44.257 0.659 RESID 117 (G): H 8.186 8.186 8.468 -0.282 RESID 118 (G): N 109.698 109.698 108.961 0.737 RESID 118 (G): CA 46.111 46.111 45.508 0.603 RESID 118 (G): H 6.950 6.950 8.278 -1.328 RESID 119 (S): N 119.174 119.174 116.365 2.809 RESID 119 (S): CA 60.625 60.625 59.297 1.328 RESID 119 (S): CB 63.514 63.514 63.583 -0.069 RESID 119 (S): H 8.707 8.707 8.565 0.142 RESID 120 (T): N 110.487 110.487 114.448 -3.961 RESID 120 (T): HA 4.403 4.403 4.560 -0.157 RESID 120 (T): CA 60.078 60.078 61.518 -1.440 RESID 120 (T): CB 71.154 71.154 71.642 -0.488 RESID 120 (T): H 7.486 7.486 7.367 0.119 RESID 121 (V): N 119.656 119.656 118.404 1.252 RESID 121 (V): HA 4.902 4.902 4.787 0.115 RESID 121 (V): CA 61.228 61.228 59.785 1.443 RESID 121 (V): CB 34.650 34.650 32.641 2.009 RESID 121 (V): H 8.019 8.019 8.250 -0.231 RESID 122 (A): N 130.711 130.711 129.176 1.535 RESID 122 (A): HA 5.415 5.415 5.482 -0.067 RESID 122 (A): CA 50.630 50.630 49.948 0.682 RESID 122 (A): CB 21.779 21.779 22.509 -0.730 RESID 122 (A): H 8.566 8.566 8.221 0.345 RESID 123 (L): N 119.768 119.768 122.589 -2.821 RESID 123 (L): HA 4.789 4.789 4.805 -0.016 RESID 123 (L): C 175.144 175.144 175.337 -0.193 RESID 123 (L): CA 53.241 53.241 53.633 -0.392 RESID 123 (L): CB 47.086 47.086 45.935 1.151 RESID 123 (L): H 8.614 8.614 9.057 -0.443 RESID 124 (R): N 122.522 122.522 124.639 -2.117 RESID 124 (R): HA 4.390 4.390 4.843 -0.453 RESID 124 (R): C 175.348 175.348 176.481 -1.133 RESID 124 (R): CA 57.587 57.587 53.548 4.039 RESID 124 (R): CB 31.515 31.515 30.677 0.838 RESID 124 (R): H 8.621 8.621 8.591 0.030 RESID 125 (I): N 125.895 125.895 125.814 0.081 RESID 125 (I): HA 4.010 4.010 3.842 0.168 RESID 125 (I): C 177.786 177.786 177.454 0.332 RESID 125 (I): CA 63.639 63.639 63.323 0.316 RESID 125 (I): CB 38.747 38.747 37.832 0.915 RESID 125 (I): H 8.600 8.600 8.582 0.018 RESID 126 (G): N 117.324 117.324 115.250 2.074 RESID 126 (G): C 176.688 176.688 175.770 0.918 RESID 126 (G): CA 45.499 45.499 46.466 -0.967 RESID 126 (G): H 8.772 8.772 8.988 -0.216 RESID 127 (F): N 121.787 121.787 121.659 0.128 RESID 127 (F): HA 4.537 4.537 4.625 -0.088 RESID 127 (F): C 174.065 174.065 176.827 -2.762 RESID 127 (F): CA 57.652 57.652 56.227 1.425 RESID 127 (F): CB 37.185 37.185 37.503 -0.318 RESID 127 (F): H 7.972 7.972 7.330 0.642 RESID 128 (S): N 114.842 114.842 115.786 -0.944 RESID 128 (S): HA 4.238 4.238 4.116 0.122 RESID 128 (S): CA 64.779 64.779 60.697 4.082 RESID 128 (S): CB 63.417 63.417 63.036 0.381 RESID 128 (S): H 8.256 8.256 8.357 -0.101 RESID 129 (N): N 116.238 116.238 121.222 -4.984 RESID 129 (N): HA 4.587 4.587 4.589 -0.002 RESID 129 (N): C 173.358 173.358 174.952 -1.594 RESID 129 (N): CA 53.376 53.376 54.075 -0.699 RESID 129 (N): CB 38.534 38.534 39.329 -0.795 RESID 129 (N): H 8.390 8.390 7.598 0.792 RESID 130 (K): N 119.498 119.498 123.231 -3.733 RESID 130 (K): HA 3.653 3.653 3.967 -0.314 RESID 130 (K): C 177.507 177.507 176.601 0.906 RESID 130 (K): CA 58.823 58.823 57.801 1.022 RESID 130 (K): CB 33.582 33.582 32.905 0.677 RESID 130 (K): H 7.850 7.850 8.513 -0.663 RESID 131 (G): N 114.608 114.608 114.332 0.276 RESID 131 (G): C 175.721 175.721 173.157 2.564 RESID 131 (G): CA 44.498 44.498 44.709 -0.210 RESID 131 (G): H 7.986 7.986 7.296 0.690 RESID 132 (K): N 123.722 123.722 118.413 5.309 RESID 132 (K): HA 4.585 4.585 3.752 0.833 RESID 132 (K): C 174.995 174.995 176.094 -1.099 RESID 132 (K): CA 53.241 53.241 56.802 -3.561 RESID 132 (K): CB 28.473 28.473 30.314 -1.841 RESID 132 (K): H 7.401 7.401 8.525 -1.124 RESID 133 (G): N 103.872 103.872 103.525 0.347 RESID 133 (G): C 172.781 172.781 173.324 -0.543 RESID 133 (G): CA 45.445 45.445 45.618 -0.173 RESID 133 (G): H 7.515 7.515 8.302 -0.787 RESID 134 (H): N 113.790 113.790 115.441 -1.651 RESID 134 (H): HA 4.585 4.585 4.804 -0.219 RESID 134 (H): C 173.023 173.023 172.968 0.055 RESID 134 (H): CA 54.636 54.636 54.408 0.228 RESID 134 (H): CB 33.695 33.695 32.475 1.220 RESID 134 (H): H 7.259 7.259 7.517 -0.258 RESID 135 (D): N 120.750 120.750 119.100 1.650 RESID 135 (D): HA 4.930 4.930 4.542 0.388 RESID 135 (D): CA 53.658 53.658 53.247 0.411 RESID 135 (D): CB 42.585 42.585 40.705 1.880 RESID 135 (D): H 8.878 8.878 8.219 0.659 RESID 136 (A): N 132.148 132.148 121.991 10.157 RESID 136 (A): HA 4.930 4.930 4.732 0.198 RESID 136 (A): CA 51.840 51.840 51.646 0.194 RESID 136 (A): CB 21.141 21.141 19.959 1.182 RESID 136 (A): H 11.404 11.404 8.309 3.095 RESID 137 (I): N 119.097 119.097 118.607 0.490 RESID 137 (I): HA 3.954 3.954 3.928 0.026 RESID 137 (I): CA 61.378 61.378 62.813 -1.435 RESID 137 (I): CB 37.922 37.922 37.843 0.079 RESID 137 (I): H 10.832 10.832 8.590 2.242 RESID 138 (N): N 115.194 115.194 116.604 -1.410 RESID 138 (N): HA 4.804 4.804 5.294 -0.490 RESID 138 (N): C 173.990 173.990 175.582 -1.592 RESID 138 (N): CA 54.788 54.788 52.339 2.449 RESID 138 (N): CB 43.631 43.631 41.354 2.277 RESID 138 (N): H 6.590 6.590 7.481 -0.891 RESID 139 (L): N 129.081 129.081 127.490 1.591 RESID 139 (L): HA 3.429 3.429 4.094 -0.665 RESID 139 (L): CA 59.002 59.002 57.678 1.324 RESID 139 (L): CB 44.490 44.490 42.062 2.428 RESID 139 (L): H 9.463 9.463 8.597 0.866 RESID 140 (E): N 117.664 117.664 119.006 -1.342 RESID 140 (E): HA 4.048 4.048 4.021 0.027 RESID 140 (E): CA 58.727 58.727 59.523 -0.796 RESID 140 (E): CB 28.818 28.818 28.059 0.759 RESID 140 (E): H 10.083 10.083 8.712 1.371 RESID 141 (L): N 124.566 124.566 121.783 2.783 RESID 141 (L): HA 4.029 4.029 4.148 -0.119 RESID 141 (L): C 177.358 177.358 178.643 -1.285 RESID 141 (L): CA 59.178 59.178 57.487 1.691 RESID 141 (L): CB 42.310 42.310 41.915 0.395 RESID 141 (L): H 9.539 9.539 7.558 1.981 RESID 142 (H): N 116.369 116.369 119.547 -3.178 RESID 142 (H): HA 4.020 4.020 4.076 -0.056 RESID 142 (H): CA 59.686 59.686 60.362 -0.676 RESID 142 (H): CB 28.870 28.870 29.870 -1.000 RESID 142 (H): H 7.484 7.484 8.134 -0.650 RESID 143 (E): N 113.398 113.398 116.908 -3.510 RESID 143 (E): HA 4.455 4.455 3.774 0.681 RESID 143 (E): CA 58.471 58.471 58.614 -0.143 RESID 143 (E): CB 28.903 28.903 29.128 -0.225 RESID 143 (E): H 9.064 9.064 8.264 0.800 RESID 144 (T): N 115.773 115.773 116.770 -0.997 RESID 144 (T): HA 3.717 3.717 4.044 -0.327 RESID 144 (T): CA 68.006 68.006 66.624 1.383 RESID 144 (T): CB 66.676 66.676 68.583 -1.907 RESID 144 (T): H 7.902 7.902 8.231 -0.329 RESID 145 (A): N 124.280 124.280 124.082 0.198 RESID 145 (A): HA 2.887 2.887 4.004 -1.117 RESID 145 (A): C 179.572 179.572 179.578 -0.006 RESID 145 (A): CA 55.402 55.402 55.057 0.345 RESID 145 (A): CB 19.833 19.833 18.096 1.737 RESID 145 (A): H 7.686 7.686 8.421 -0.735 RESID 146 (H): N 113.103 113.103 117.546 -4.443 RESID 146 (H): HA 4.597 4.597 4.233 0.364 RESID 146 (H): CA 58.239 58.239 57.780 0.459 RESID 146 (H): CB 28.597 28.597 28.804 -0.207 RESID 146 (H): H 7.046 7.046 8.073 -1.027 RESID 147 (A): N 122.065 122.065 122.033 0.032 RESID 147 (A): HA 4.623 4.623 4.109 0.514 RESID 147 (A): CA 54.435 54.435 55.029 -0.594 RESID 147 (A): CB 18.252 18.252 18.491 -0.239 RESID 147 (A): H 7.078 7.078 7.426 -0.348 RESID 148 (I): N 119.522 119.522 119.514 0.008 RESID 148 (I): HA 3.223 3.223 3.492 -0.269 RESID 148 (I): CA 65.890 65.890 65.798 0.092 RESID 148 (I): CB 37.750 37.750 37.528 0.222 RESID 148 (I): H 8.048 8.048 8.235 -0.187 RESID 149 (D): N 118.490 118.490 119.964 -1.474 RESID 149 (D): HA 3.791 3.791 3.898 -0.107 RESID 149 (D): C 176.744 176.744 178.390 -1.646 RESID 149 (D): CA 56.707 56.707 57.300 -0.592 RESID 149 (D): CB 41.799 41.799 40.470 1.329 RESID 149 (D): H 8.608 8.608 8.153 0.455 RESID 150 (H): N 112.270 112.270 117.558 -5.288 RESID 150 (H): HA 4.511 4.511 4.431 0.080 RESID 150 (H): C 175.981 175.981 177.925 -1.944 RESID 150 (H): CA 58.672 58.672 59.151 -0.478 RESID 150 (H): CB 30.069 30.069 30.623 -0.554 RESID 150 (H): H 7.653 7.653 7.850 -0.197 RESID 151 (I): N 115.565 115.565 118.948 -3.383 RESID 151 (I): HA 3.574 3.574 4.023 -0.449 RESID 151 (I): C 176.762 176.762 177.084 -0.322 RESID 151 (I): CA 62.559 62.559 64.112 -1.553 RESID 151 (I): CB 37.993 37.993 38.549 -0.556 RESID 151 (I): H 8.705 8.705 8.423 0.282 RESID 152 (V): N 117.023 117.023 118.563 -1.540 RESID 152 (V): HA 3.839 3.839 3.839 -0.000 RESID 152 (V): C 177.153 177.153 177.148 0.005 RESID 152 (V): CA 64.449 64.449 65.454 -1.005 RESID 152 (V): CB 31.923 31.923 32.178 -0.255 RESID 152 (V): H 7.289 7.289 7.738 -0.449 RESID 153 (L): N 115.156 115.156 119.129 -3.973 RESID 153 (L): HA 4.458 4.458 4.302 0.156 RESID 153 (L): C 176.502 176.502 176.378 0.124 RESID 153 (L): CA 53.239 53.239 54.380 -1.141 RESID 153 (L): CB 41.684 41.684 41.119 0.565 RESID 153 (L): H 7.547 7.547 7.655 -0.108 RESID 154 (N): N 114.633 114.633 114.404 0.229 RESID 154 (N): HA 4.133 4.133 4.415 -0.282 RESID 154 (N): C 174.046 174.046 173.966 0.080 RESID 154 (N): CA 54.198 54.198 53.750 0.448 RESID 154 (N): CB 38.025 38.025 36.926 1.099 RESID 154 (N): H 7.167 7.167 7.704 -0.537 RESID 155 (D): N 114.010 114.010 113.771 0.239 RESID 155 (D): HA 3.836 3.836 3.927 -0.091 RESID 155 (D): C 177.153 177.153 176.048 1.105 RESID 155 (D): CA 54.958 54.958 54.723 0.235 RESID 155 (D): CB 38.364 38.364 39.870 -1.506 RESID 155 (D): H 9.049 9.049 8.298 0.751 RESID 156 (I): N 123.991 123.991 120.769 3.222 RESID 156 (I): HA 4.054 4.054 3.646 0.408 RESID 156 (I): C 178.009 178.009 176.801 1.208 RESID 156 (I): CA 63.549 63.549 63.721 -0.172 RESID 156 (I): CB 37.559 37.559 37.945 -0.386 RESID 156 (I): H 6.459 6.459 7.820 -1.361 RESID 157 (S): N 122.663 122.663 113.393 9.270 RESID 157 (S): HA 3.319 3.319 3.626 -0.307 RESID 157 (S): C 177.153 177.153 174.609 2.544 RESID 157 (S): CA 60.308 60.308 60.101 0.207 RESID 157 (S): CB 60.800 60.800 62.745 -1.946 RESID 157 (S): H 9.063 9.063 7.625 1.438 RESID 158 (K): N 116.410 116.410 119.076 -2.666 RESID 158 (K): HA 4.377 4.377 4.101 0.276 RESID 158 (K): C 177.153 177.153 176.872 0.281 RESID 158 (K): CA 55.177 55.177 56.428 -1.251 RESID 158 (K): CB 32.322 32.322 32.311 0.011 RESID 158 (K): H 7.272 7.272 7.375 -0.103 RESID 159 (S): N 116.638 116.638 117.961 -1.323 RESID 159 (S): HA 4.349 4.349 4.345 0.004 RESID 159 (S): C 174.921 174.921 175.223 -0.302 RESID 159 (S): CA 58.340 58.340 58.694 -0.354 RESID 159 (S): CB 65.902 65.902 64.026 1.876 RESID 159 (S): H 7.961 7.961 7.657 0.304 RESID 160 (A): N 125.438 125.438 129.967 -4.529 RESID 160 (A): HA 4.051 4.051 4.010 0.041 RESID 160 (A): CA 55.490 55.490 55.316 0.174 RESID 160 (A): CB 17.891 17.891 18.324 -0.433 RESID 160 (A): H 9.104 9.104 8.864 0.240 RESID 161 (Q): N 115.908 115.908 116.870 -0.962 RESID 161 (Q): HA 4.068 4.068 4.182 -0.114 RESID 161 (Q): C 178.493 178.493 178.439 0.054 RESID 161 (Q): CA 59.003 59.003 58.372 0.631 RESID 161 (Q): CB 27.982 27.982 27.878 0.103 RESID 161 (Q): H 8.868 8.868 8.717 0.151 RESID 162 (F): N 119.341 119.341 122.768 -3.427 RESID 162 (F): HA 3.822 3.822 4.048 -0.226 RESID 162 (F): C 176.967 176.967 176.935 0.032 RESID 162 (F): CA 61.534 61.534 60.297 1.237 RESID 162 (F): CB 39.104 39.104 38.959 0.145 RESID 162 (F): H 7.836 7.836 7.934 -0.098 RESID 163 (K): N 119.558 119.558 120.786 -1.228 RESID 163 (K): HA 3.808 3.808 3.846 -0.038 RESID 163 (K): C 178.958 178.958 179.005 -0.047 RESID 163 (K): CA 60.893 60.893 60.260 0.633 RESID 163 (K): CB 31.421 31.421 32.355 -0.934 RESID 163 (K): H 8.566 8.566 8.325 0.241 RESID 164 (Q): N 116.718 116.718 117.144 -0.426 RESID 164 (Q): HA 4.040 4.040 4.086 -0.046 RESID 164 (Q): C 178.344 178.344 178.059 0.285 RESID 164 (Q): CA 58.396 58.396 58.605 -0.209 RESID 164 (Q): CB 28.451 28.451 28.648 -0.197 RESID 164 (Q): H 7.521 7.521 8.085 -0.564 RESID 165 (I): N 121.324 121.324 118.411 2.913 RESID 165 (I): HA 3.343 3.343 3.841 -0.498 RESID 165 (I): C 177.730 177.730 177.245 0.485 RESID 165 (I): CA 65.350 65.350 63.747 1.603 RESID 165 (I): CB 38.083 38.083 38.370 -0.287 RESID 165 (I): H 6.880 6.880 7.329 -0.449 RESID 166 (F): N 121.586 121.586 121.993 -0.407 RESID 166 (F): HA 3.449 3.449 3.566 -0.117 RESID 166 (F): C 177.228 177.228 176.687 0.541 RESID 166 (F): CA 59.661 59.661 61.320 -1.659 RESID 166 (F): CB 38.731 38.731 38.764 -0.033 RESID 166 (F): H 8.541 8.541 8.396 0.145 RESID 167 (A): N 121.948 121.948 120.288 1.660 RESID 167 (A): HA 3.555 3.555 3.768 -0.213 RESID 167 (A): C 178.623 178.623 178.190 0.433 RESID 167 (A): CA 54.428 54.428 54.059 0.370 RESID 167 (A): CB 17.959 17.959 18.169 -0.210 RESID 167 (A): H 8.171 8.171 8.417 -0.246 RESID 168 (K): N 115.207 115.207 118.220 -3.013 RESID 168 (K): HA 4.202 4.202 4.182 0.020 RESID 168 (K): C 178.697 178.697 178.220 0.477 RESID 168 (K): CA 57.524 57.524 58.087 -0.563 RESID 168 (K): CB 34.032 34.032 33.502 0.530 RESID 168 (K): H 6.942 6.942 7.493 -0.551 RESID 169 (E): N 116.644 116.644 116.541 0.103 RESID 169 (E): HA 4.277 4.277 4.535 -0.258 RESID 169 (E): C 176.632 176.632 178.211 -1.579 RESID 169 (E): CA 57.501 57.501 56.810 0.691 RESID 169 (E): CB 31.061 31.061 31.007 0.054 RESID 169 (E): H 8.353 8.353 8.316 0.037 RESID 170 (G): N 105.844 105.844 109.099 -3.255 RESID 170 (G): C 172.799 172.799 175.147 -2.348 RESID 170 (G): CA 45.537 45.537 46.662 -1.125 RESID 170 (G): H 7.613 7.613 7.439 0.174 RESID 171 (R): N 114.317 114.317 120.025 -5.708 RESID 171 (R): HA 4.273 4.273 4.224 0.049 RESID 171 (R): C 179.293 179.293 177.768 1.525 RESID 171 (R): CA 55.987 55.987 58.097 -2.110 RESID 171 (R): CB 29.044 29.044 30.158 -1.114 RESID 171 (R): H 7.376 7.376 8.295 -0.919 RESID 172 (S): N 116.379 116.379 114.024 2.355 RESID 172 (S): HA 4.238 4.238 4.185 0.053 RESID 172 (S): C 173.506 173.506 175.702 -2.196 RESID 172 (S): CA 60.784 60.784 60.469 0.315 RESID 172 (S): CB 64.029 64.029 63.060 0.969 RESID 172 (S): H 8.010 8.010 7.800 0.210 RESID 173 (L): N 121.770 121.770 119.886 1.884 RESID 173 (L): HA 4.437 4.437 4.098 0.339 RESID 173 (L): C 177.135 177.135 176.872 0.263 RESID 173 (L): CA 53.196 53.196 56.850 -3.654 RESID 173 (L): CB 42.945 42.945 42.880 0.065 RESID 173 (L): H 9.088 9.088 7.712 1.376 RESID 174 (G): N 107.190 107.190 104.925 2.265 RESID 174 (G): C 172.948 172.948 172.991 -0.043 RESID 174 (G): CA 44.128 44.128 44.832 -0.704 RESID 174 (G): H 7.469 7.469 7.833 -0.364 RESID 175 (N): N 118.367 118.367 122.534 -4.167 RESID 175 (N): HA 4.470 4.470 4.852 -0.382 RESID 175 (N): CA 52.746 52.746 52.496 0.250 RESID 175 (N): CB 37.257 37.257 37.812 -0.555 RESID 175 (N): H 8.703 8.703 8.454 0.249 RESID 176 (V): N 112.568 112.568 121.310 -8.742 RESID 176 (V): HA 3.465 3.465 3.749 -0.284 RESID 176 (V): C 177.265 177.265 177.021 0.244 RESID 176 (V): CA 66.565 66.565 64.685 1.880 RESID 176 (V): CB 31.630 31.630 31.550 0.080 RESID 176 (V): H 8.228 8.228 7.988 0.240 RESID 177 (N): N 117.588 117.588 116.808 0.780 RESID 177 (N): HA 4.678 4.678 4.605 0.073 RESID 177 (N): C 173.190 173.190 175.326 -2.136 RESID 177 (N): CA 53.826 53.826 54.412 -0.586 RESID 177 (N): CB 37.790 37.790 38.450 -0.660 RESID 177 (N): H 8.642 8.642 7.972 0.670 RESID 178 (Y): N 119.568 119.568 118.353 1.215 RESID 178 (Y): HA 4.914 4.914 4.729 0.185 RESID 178 (Y): CA 59.609 59.609 60.317 -0.708 RESID 178 (Y): CB 41.395 41.395 41.404 -0.009 RESID 178 (Y): H 8.018 8.018 7.925 0.093 RESID 179 (L): N 118.867 118.867 119.798 -0.931 RESID 179 (L): HA 4.116 4.116 4.380 -0.264 RESID 179 (L): CA 57.857 57.857 57.751 0.106 RESID 179 (L): CB 41.804 41.804 41.978 -0.174 RESID 179 (L): H 8.437 8.437 8.673 -0.236 RESID 180 (G): N 93.079 93.079 103.733 -10.654 RESID 180 (G): CA 45.666 45.666 45.931 -0.265 RESID 180 (G): H 6.538 6.538 7.712 -1.174 RESID 181 (V): N 116.071 116.071 119.078 -3.007 RESID 181 (V): HA 4.071 4.071 4.066 0.005 RESID 181 (V): C 175.014 175.014 174.823 0.191 RESID 181 (V): CA 62.661 62.661 63.029 -0.368 RESID 181 (V): CB 34.392 34.392 33.420 0.972 RESID 181 (V): H 6.878 6.878 7.529 -0.651 RESID 182 (Y): N 120.167 120.167 116.643 3.524 RESID 182 (Y): HA 5.113 5.113 4.892 0.221 RESID 182 (Y): C 173.916 173.916 173.859 0.057 RESID 182 (Y): CA 54.006 54.006 55.686 -1.680 RESID 182 (Y): CB 38.983 38.983 40.152 -1.169 RESID 182 (Y): H 7.172 7.172 7.594 -0.422 RESID 183 (P): HA 3.543 3.543 4.535 -0.992 RESID 183 (P): CA 65.350 65.350 64.084 1.266 RESID 183 (P): CB 30.310 30.310 32.444 -2.134 RESID 184 (E): N 117.726 117.726 118.395 -0.669 RESID 184 (E): HA 4.168 4.168 4.079 0.089 RESID 184 (E): C 180.893 180.893 178.495 2.398 RESID 184 (E): CA 59.139 59.139 59.590 -0.451 RESID 184 (E): CB 27.376 27.376 27.961 -0.585 RESID 184 (E): H 10.713 10.713 8.917 1.796 RESID 185 (E): N 120.258 120.258 119.861 0.397 RESID 185 (E): HA 4.636 4.636 4.337 0.299 RESID 185 (E): CA 57.698 57.698 59.061 -1.363 RESID 185 (E): CB 28.284 28.284 29.572 -1.288 RESID 185 (E): H 7.568 7.568 7.940 -0.372 RESID 186 (F): N 120.489 120.489 121.293 -0.804 RESID 186 (F): HA 4.425 4.425 4.450 -0.025 RESID 186 (F): C 178.754 178.754 177.439 1.315 RESID 186 (F): CA 62.837 62.837 60.185 2.652 RESID 186 (F): CB 39.254 39.254 39.160 0.095 RESID 186 (F): H 8.083 8.083 7.829 0.254 RESID 187 (F): N 119.450 119.450 122.033 -2.583 RESID 187 (F): HA 3.517 3.517 4.153 -0.636 RESID 187 (F): C 175.051 175.051 176.981 -1.930 RESID 187 (F): CA 62.817 62.817 61.757 1.060 RESID 187 (F): CB 39.434 39.434 38.789 0.645 RESID 187 (F): H 9.290 9.290 8.995 0.295 RESID 188 (A): N 120.314 120.314 121.096 -0.782 RESID 188 (A): HA 3.347 3.347 3.689 -0.342 RESID 188 (A): C 178.270 178.270 179.487 -1.217 RESID 188 (A): CA 54.429 54.429 55.248 -0.819 RESID 188 (A): CB 15.422 15.422 18.118 -2.696 RESID 188 (A): H 7.053 7.053 8.295 -1.242 RESID 189 (E): N 117.628 117.628 119.224 -1.596 RESID 189 (E): HA 4.627 4.627 4.349 0.278 RESID 189 (E): C 179.311 179.311 178.954 0.357 RESID 189 (E): CA 58.192 58.192 59.284 -1.092 RESID 189 (E): CB 30.877 30.877 29.849 1.028 RESID 189 (E): H 8.455 8.455 8.561 -0.106 RESID 190 (S): N 116.773 116.773 116.176 0.597 RESID 190 (S): HA 3.719 3.719 4.351 -0.632 RESID 190 (S): C 175.377 175.377 176.681 -1.304 RESID 190 (S): CA 63.539 63.539 62.144 1.395 RESID 190 (S): CB 61.831 61.831 62.818 -0.987 RESID 190 (S): H 8.292 8.292 8.250 0.042 RESID 191 (F): N 123.881 123.881 123.800 0.081 RESID 191 (F): HA 3.490 3.490 4.094 -0.604 RESID 191 (F): C 176.871 176.871 176.440 0.431 RESID 191 (F): CA 61.614 61.614 61.361 0.253 RESID 191 (F): CB 39.331 39.331 38.601 0.730 RESID 191 (F): H 8.204 8.204 8.483 -0.279 RESID 192 (A): N 119.956 119.956 122.503 -2.547 RESID 192 (A): HA 4.044 4.044 4.043 0.001 RESID 192 (A): C 178.902 178.902 179.516 -0.614 RESID 192 (A): CA 55.939 55.939 55.384 0.555 RESID 192 (A): CB 17.827 17.827 17.963 -0.136 RESID 192 (A): H 7.940 7.940 8.441 -0.501 RESID 193 (Y): N 116.693 116.693 117.915 -1.222 RESID 193 (Y): HA 3.742 3.742 4.199 -0.457 RESID 193 (Y): C 178.863 178.863 178.830 0.033 RESID 193 (Y): CA 61.974 61.974 61.698 0.276 RESID 193 (Y): CB 39.254 39.254 38.307 0.947 RESID 193 (Y): H 8.768 8.768 8.375 0.393 RESID 194 (Y): N 118.118 118.118 119.708 -1.590 RESID 194 (Y): HA 3.456 3.456 4.097 -0.641 RESID 194 (Y): C 177.842 177.842 176.679 1.163 RESID 194 (Y): CA 61.927 61.927 61.112 0.815 RESID 194 (Y): CB 38.190 38.190 38.490 -0.300 RESID 194 (Y): H 8.578 8.578 7.942 0.636 RESID 195 (Y): N 110.741 110.741 113.296 -2.555 RESID 195 (Y): HA 4.285 4.285 4.516 -0.231 RESID 195 (Y): C 176.558 176.558 176.658 -0.100 RESID 195 (Y): CA 60.578 60.578 58.891 1.687 RESID 195 (Y): CB 40.563 40.563 39.045 1.518 RESID 195 (Y): H 7.407 7.407 7.764 -0.357 RESID 196 (L): N 123.204 123.204 121.285 1.919 RESID 196 (L): HA 3.936 3.936 4.190 -0.254 RESID 196 (L): C 175.572 175.572 177.112 -1.540 RESID 196 (L): CA 60.628 60.628 56.662 3.966 RESID 196 (L): CB 39.074 39.074 42.160 -3.087 RESID 196 (L): H 8.020 8.020 8.140 -0.120 RESID 197 (N): N 108.934 108.934 113.306 -4.372 RESID 197 (N): HA 4.531 4.531 4.976 -0.445 RESID 197 (N): C 174.400 174.400 174.994 -0.594 RESID 197 (N): CA 52.724 52.724 52.227 0.497 RESID 197 (N): CB 38.972 38.972 41.230 -2.258 RESID 197 (N): H 7.504 7.504 7.647 -0.143 RESID 198 (Q): N 115.806 115.806 120.530 -4.724 RESID 198 (Q): HA 4.762 4.762 4.053 0.709 RESID 198 (Q): C 177.953 177.953 177.554 0.399 RESID 198 (Q): CA 58.778 58.778 59.044 -0.266 RESID 198 (Q): CB 28.809 28.809 28.471 0.338 RESID 198 (Q): H 8.529 8.529 8.912 -0.383 RESID 199 (D): N 121.708 121.708 118.169 3.539 RESID 199 (D): HA 4.433 4.433 4.428 0.005 RESID 199 (D): C 179.572 179.572 177.952 1.620 RESID 199 (D): CA 57.520 57.520 57.161 0.359 RESID 199 (D): CB 40.797 40.797 40.297 0.500 RESID 199 (D): H 8.224 8.224 8.626 -0.402 RESID 200 (T): N 115.219 115.219 112.066 3.153 RESID 200 (T): HA 3.934 3.934 4.081 -0.147 RESID 200 (T): CA 65.926 65.926 65.624 0.302 RESID 200 (T): CB 69.726 69.726 68.496 1.230 RESID 200 (T): H 8.976 8.976 7.960 1.016 RESID 201 (N): N 124.674 124.674 120.863 3.811 RESID 201 (N): HA 4.007 4.007 4.575 -0.568 RESID 201 (N): C 176.632 176.632 177.270 -0.638 RESID 201 (N): CA 59.048 59.048 56.963 2.085 RESID 201 (N): CB 39.794 39.794 38.426 1.368 RESID 201 (N): H 8.195 8.195 8.472 -0.277 RESID 202 (S): N 113.621 113.621 116.632 -3.011 RESID 202 (S): HA 4.007 4.007 4.094 -0.087 RESID 202 (S): C 177.153 177.153 176.556 0.597 RESID 202 (S): CA 61.671 61.671 61.360 0.311 RESID 202 (S): CB 62.751 62.751 62.930 -0.179 RESID 202 (S): H 8.104 8.104 7.405 0.699 RESID 203 (K): N 123.785 123.785 123.237 0.548 RESID 203 (K): HA 4.076 4.076 4.019 0.057 RESID 203 (K): C 178.754 178.754 178.721 0.033 RESID 203 (K): CA 59.060 59.060 58.657 0.403 RESID 203 (K): CB 31.962 31.962 31.942 0.020 RESID 203 (K): H 8.168 8.168 8.175 -0.007 RESID 204 (L): N 120.459 120.459 120.011 0.448 RESID 204 (L): HA 3.857 3.857 3.993 -0.136 RESID 204 (L): C 176.934 176.934 177.858 -0.924 RESID 204 (L): CA 58.546 58.546 56.585 1.961 RESID 204 (L): CB 41.573 41.573 40.837 0.736 RESID 204 (L): H 8.355 8.355 8.226 0.129 RESID 205 (K): N 117.936 117.936 119.595 -1.659 RESID 205 (K): HA 3.054 3.054 3.176 -0.122 RESID 205 (K): C 177.376 177.376 178.763 -1.387 RESID 205 (K): CA 59.609 59.609 58.791 0.818 RESID 205 (K): CB 32.115 32.115 31.704 0.411 RESID 205 (K): H 7.679 7.679 7.792 -0.113 RESID 206 (S): N 108.602 108.602 114.855 -6.253 RESID 206 (S): HA 4.119 4.119 4.178 -0.059 RESID 206 (S): C 175.683 175.683 176.158 -0.475 RESID 206 (S): CA 60.173 60.173 61.156 -0.982 RESID 206 (S): CB 63.504 63.504 62.932 0.572 RESID 206 (S): H 7.323 7.323 7.807 -0.484 RESID 207 (A): N 121.983 121.983 122.511 -0.528 RESID 207 (A): HA 4.297 4.297 4.127 0.170 RESID 207 (A): C 178.381 178.381 176.973 1.408 RESID 207 (A): CA 54.467 54.467 54.315 0.152 RESID 207 (A): CB 20.438 20.438 19.680 0.758 RESID 207 (A): H 8.249 8.249 7.504 0.745 RESID 208 (C): N 113.484 113.484 114.708 -1.224 RESID 208 (C): HA 4.547 4.547 5.220 -0.673 RESID 208 (C): C 171.088 171.088 173.016 -1.928 RESID 208 (C): CA 55.009 55.009 56.440 -1.431 RESID 208 (C): CB 28.901 28.901 26.971 1.931 RESID 208 (C): H 8.628 8.628 8.525 0.103 RESID 209 (P): HA 4.338 4.338 4.437 -0.099 RESID 209 (P): CA 65.618 65.618 65.611 0.007 RESID 209 (P): CB 32.028 32.028 32.077 -0.049 RESID 210 (Q): N 122.597 122.597 118.120 4.477 RESID 210 (Q): HA 4.242 4.242 4.233 0.009 RESID 210 (Q): C 180.502 180.502 178.891 1.611 RESID 210 (Q): CA 59.678 59.678 58.697 0.981 RESID 210 (Q): CB 28.811 28.811 28.151 0.660 RESID 210 (Q): H 11.292 11.292 8.098 3.194 RESID 211 (T): N 125.894 125.894 117.911 7.983 RESID 211 (T): HA 3.715 3.715 4.193 -0.478 RESID 211 (T): CA 68.906 68.906 67.432 1.474 RESID 211 (T): CB 68.001 68.001 69.031 -1.030 RESID 211 (T): H 10.185 10.185 9.001 1.184 RESID 212 (Y): N 122.353 122.353 121.230 1.123 RESID 212 (Y): HA 3.725 3.725 4.572 -0.847 RESID 212 (Y): C 177.135 177.135 177.954 -0.819 RESID 212 (Y): CA 63.414 63.414 60.918 2.496 RESID 212 (Y): CB 39.344 39.344 37.940 1.404 RESID 212 (Y): H 9.081 9.081 8.676 0.405 RESID 213 (S): N 112.623 112.623 116.155 -3.532 RESID 213 (S): HA 4.318 4.318 4.219 0.099 RESID 213 (S): C 176.260 176.260 176.565 -0.305 RESID 213 (S): CA 61.818 61.818 62.176 -0.358 RESID 213 (S): CB 62.752 62.752 63.089 -0.337 RESID 213 (S): H 8.164 8.164 8.363 -0.199 RESID 214 (F): N 123.428 123.428 123.505 -0.077 RESID 214 (F): HA 4.194 4.194 4.352 -0.158 RESID 214 (F): C 178.195 178.195 177.006 1.189 RESID 214 (F): CA 61.576 61.576 61.881 -0.305 RESID 214 (F): CB 39.614 39.614 39.519 0.095 RESID 214 (F): H 8.374 8.374 8.414 -0.040 RESID 215 (L): N 119.958 119.958 118.429 1.529 RESID 215 (L): HA 3.683 3.683 3.946 -0.263 RESID 215 (L): C 179.981 179.981 178.927 1.054 RESID 215 (L): CA 57.697 57.697 57.466 0.231 RESID 215 (L): CB 40.784 40.784 41.572 -0.788 RESID 215 (L): H 8.444 8.444 8.565 -0.121 RESID 216 (Q): N 121.480 121.480 119.545 1.935 RESID 216 (Q): HA 3.771 3.771 4.010 -0.239 RESID 216 (Q): C 179.051 179.051 177.873 1.178 RESID 216 (Q): CA 59.225 59.225 58.971 0.253 RESID 216 (Q): CB 29.684 29.684 28.473 1.212 RESID 216 (Q): H 8.502 8.502 8.734 -0.232 RESID 217 (N): N 116.472 116.472 119.158 -2.686 RESID 217 (N): HA 4.327 4.327 4.472 -0.145 RESID 217 (N): C 177.562 177.562 177.350 0.212 RESID 217 (N): CA 55.639 55.639 55.845 -0.206 RESID 217 (N): CB 38.444 38.444 38.700 -0.256 RESID 217 (N): H 8.044 8.044 7.944 0.100 RESID 218 (L): N 121.399 121.399 119.828 1.571 RESID 218 (L): HA 3.842 3.842 4.151 -0.309 RESID 218 (L): C 177.414 177.414 177.168 0.246 RESID 218 (L): CA 56.948 56.948 55.832 1.116 RESID 218 (L): CB 42.894 42.894 41.645 1.249 RESID 218 (L): H 7.589 7.589 7.873 -0.284 RESID 219 (A): N 117.806 117.806 120.788 -2.982 RESID 219 (A): HA 3.891 3.891 4.510 -0.619 RESID 219 (A): C 176.409 176.409 178.123 -1.714 RESID 219 (A): CA 52.398 52.398 53.544 -1.146 RESID 219 (A): CB 18.638 18.638 19.340 -0.702 RESID 219 (A): H 6.789 6.789 7.514 -0.725 N HA C CA CB H RESID 30 (T): -2.083 0.120 -0.719 -2.717 0.681 -0.114 RESID 31 (I): 1.495 -0.347 -0.615 -0.230 -0.378 0.119 RESID 32 (Q): 0.894 -0.210 -0.050 0.285 0.089 0.244 RESID 33 (Q): -0.855 0.115 0.195 -0.185 -0.474 0.217 RESID 34 (N): 0.985 -0.111 0.744 -0.490 -1.038 -0.011 RESID 35 (K): 1.554 -0.234 0.748 0.964 -0.861 0.382 RESID 36 (D): 3.789 -0.121 2.149 0.951 -1.049 0.429 RESID 37 (T): 5.005 -0.278 0.306 0.363 -1.389 0.784 RESID 38 (L): -2.873 0.005 0.791 -0.087 0.015 0.010 RESID 39 (S): 3.390 0.302 -0.146 1.149 -0.324 0.217 RESID 40 (Q): 1.160 0.112 -1.066 -1.074 -0.250 -0.133 RESID 41 (I): 5.991 -0.111 -1.071 1.565 1.111 -0.104 RESID 42 (V): -2.409 0.283 0.735 -0.161 -0.946 0.156 RESID 43 (V): 5.660 -0.122 1.587 0.611 -1.747 0.324 RESID 44 (F): 0.562 -0.743 -0.887 2.099 -1.338 0.289 RESID 45 (P): ----- 0.221 ----- -0.347 -0.489 ----- RESID 46 (T): -4.190 0.003 -0.319 -0.933 0.725 -0.175 RESID 47 (G): 1.302 ----- -0.236 -0.008 ----- 0.164 RESID 48 (N): ----- -0.059 ----- 0.385 -0.387 ----- RESID 49 (Y): 0.606 -0.027 -1.283 -0.183 -0.015 -0.048 RESID 50 (D): -4.611 -0.139 -1.609 -0.669 -0.508 -0.221 RESID 51 (K): 4.381 -0.063 0.187 0.557 0.253 0.075 RESID 52 (N): -2.158 -0.079 0.866 0.589 -0.350 0.250 RESID 53 (E): 2.129 0.273 -0.105 -1.783 -0.718 -0.903 RESID 54 (A): 0.083 0.038 -0.547 0.238 0.262 0.006 RESID 55 (N): -3.085 -0.061 0.166 0.080 -0.581 0.179 RESID 56 (A): 1.308 0.005 0.471 0.351 -0.420 -0.306 RESID 57 (M): -1.062 -0.079 -0.196 -0.436 1.940 -0.584 RESID 58 (V): -0.080 -0.232 -0.675 0.789 -0.113 -0.511 RESID 59 (N): -1.064 -0.260 0.706 -0.177 -0.928 -0.038 RESID 60 (R): 0.017 0.121 0.677 1.245 0.603 -0.603 RESID 61 (L): 0.390 -0.348 -0.985 0.658 0.938 -0.268 RESID 62 (A): -3.389 -0.394 -2.645 -0.585 -0.709 -0.388 RESID 63 (N): -0.932 0.046 1.369 -1.639 0.565 -0.253 RESID 64 (I): 2.012 -1.263 -2.136 1.131 -1.303 0.350 RESID 65 (D): ----- -0.379 ----- 2.439 -0.988 -2.926 RESID 66 (G): 2.676 ----- -0.129 1.268 ----- 0.510 RESID 67 (K): -0.441 0.019 2.044 0.318 -0.313 1.072 RESID 68 (Y): -2.263 -0.004 0.392 -0.885 0.454 0.235 RESID 69 (L): -3.988 -0.178 -0.681 -0.075 0.203 -0.719 RESID 70 (N): -0.481 -0.164 0.148 -0.045 -0.489 0.200 RESID 71 (A): -2.402 0.091 1.097 -0.152 0.952 -0.389 RESID 72 (L): 1.295 -0.110 -0.382 0.807 -0.928 -0.127 RESID 73 (K): -0.334 0.224 1.493 -0.455 -0.309 -0.430 RESID 74 (Q): 3.854 -0.168 -1.291 0.411 -0.684 0.343 RESID 75 (N): -1.445 -0.101 -1.272 -0.231 1.190 -0.478 RESID 76 (N): 1.291 0.033 -0.859 0.506 0.155 0.201 RESID 77 (L): -1.937 -0.041 -0.496 0.798 1.641 -0.418 RESID 78 (K): -3.008 0.766 ----- -1.770 0.328 0.169 RESID 79 (I): -0.470 -0.069 -0.803 1.378 2.994 -0.087 RESID 80 (K): -1.479 -0.038 -0.169 0.658 0.318 -0.112 RESID 81 (L): -2.622 -0.118 0.288 -1.191 -1.420 -0.233 RESID 82 (L): 1.396 -0.103 2.274 -1.204 -1.260 0.188 RESID 83 (S): 1.228 0.094 0.242 -0.487 -0.224 0.489 RESID 84 (G): 3.503 ----- -1.533 -0.121 ----- -0.275 RESID 85 (K): -3.893 -0.547 1.393 0.961 0.529 -0.050 RESID 86 (L): 0.248 -0.570 -0.523 1.032 0.135 0.493 RESID 87 (T): -11.928 -0.756 -1.975 -2.078 -0.558 -2.015 RESID 88 (D): -3.838 0.152 0.843 -1.417 -0.283 -0.642 RESID 89 (E): -0.471 -0.111 0.017 -1.466 0.287 -0.456 RESID 90 (K): -1.288 -0.092 0.252 0.027 -0.172 0.007 RESID 91 (E): -3.606 0.020 -1.884 -0.101 -1.090 1.378 RESID 92 (Y): -0.794 0.061 -0.376 -0.170 0.218 -0.402 RESID 93 (A): 1.196 -0.029 2.074 0.693 -0.805 -0.063 RESID 94 (Y): 1.902 -0.263 -0.717 1.792 -1.810 0.153 RESID 95 (L): 2.235 -0.338 0.053 0.409 -0.897 -0.492 RESID 96 (K): 1.466 0.007 1.042 -0.786 0.163 -0.572 RESID 97 (G): 9.521 ----- -1.079 1.553 ----- 1.296 RESID 98 (V): 5.410 -0.118 -0.771 -0.067 -0.761 0.762 RESID 99 (V): 6.363 -0.300 -0.796 1.414 -0.187 0.453 RESID 100 (P): ----- -0.351 ----- 0.338 -0.567 ----- RESID 101 (K): 2.927 0.149 -0.527 0.392 -0.156 0.124 RESID 102 (G): 4.306 ----- -0.545 -0.597 ----- 0.345 RESID 103 (W): -2.321 -0.112 -0.418 0.110 -0.466 0.410 RESID 104 (E): 6.337 -0.061 0.069 1.476 -1.075 1.334 RESID 105 (G): ----- ----- ----- -0.573 ----- ----- RESID 106 (T): -4.614 0.238 -0.024 0.231 2.419 0.217 RESID 107 (G): 1.207 ----- -0.566 0.640 ----- 0.230 RESID 108 (K): 1.312 -0.209 0.868 1.247 0.270 0.066 RESID 109 (T): -0.088 -0.127 0.566 -0.284 1.577 0.614 RESID 110 (W): -1.759 -0.233 -1.427 -0.032 0.758 0.295 RESID 111 (D): -4.890 -0.103 ----- -0.974 0.202 0.071 RESID 112 (D): -2.385 -0.340 0.348 0.913 1.108 -0.049 RESID 113 (V): 4.154 -0.008 1.226 -0.420 -0.931 -0.016 RESID 114 (P): ----- -0.617 ----- 0.045 -0.771 ----- RESID 115 (G): 1.307 ----- ----- 0.980 ----- -0.625 RESID 116 (L): 4.989 -0.714 ----- 1.345 0.984 -0.056 RESID 117 (G): 6.217 ----- ----- 0.659 ----- -0.282 RESID 118 (G): 0.737 ----- ----- 0.603 ----- -1.328 RESID 119 (S): 2.809 ----- ----- 1.328 -0.069 0.142 RESID 120 (T): -3.961 -0.157 ----- -1.440 -0.488 0.119 RESID 121 (V): 1.252 0.115 ----- 1.443 2.009 -0.231 RESID 122 (A): 1.535 -0.067 ----- 0.682 -0.730 0.345 RESID 123 (L): -2.821 -0.016 -0.193 -0.392 1.151 -0.443 RESID 124 (R): -2.117 -0.453 -1.133 4.039 0.838 0.030 RESID 125 (I): 0.081 0.168 0.332 0.316 0.915 0.018 RESID 126 (G): 2.074 ----- 0.918 -0.967 ----- -0.216 RESID 127 (F): 0.128 -0.088 -2.762 1.425 -0.318 0.642 RESID 128 (S): -0.944 0.122 ----- 4.082 0.381 -0.101 RESID 129 (N): -4.984 -0.002 -1.594 -0.699 -0.795 0.792 RESID 130 (K): -3.733 -0.314 0.906 1.022 0.677 -0.663 RESID 131 (G): 0.276 ----- 2.564 -0.210 ----- 0.690 RESID 132 (K): 5.309 0.833 -1.099 -3.561 -1.841 -1.124 RESID 133 (G): 0.347 ----- -0.543 -0.173 ----- -0.787 RESID 134 (H): -1.651 -0.219 0.055 0.228 1.220 -0.258 RESID 135 (D): 1.650 0.388 ----- 0.411 1.880 0.659 RESID 136 (A): 10.157 0.198 ----- 0.194 1.182 3.095 RESID 137 (I): 0.490 0.026 ----- -1.435 0.079 2.242 RESID 138 (N): -1.410 -0.490 -1.592 2.449 2.277 -0.891 RESID 139 (L): 1.591 -0.665 ----- 1.324 2.428 0.866 RESID 140 (E): -1.342 0.027 ----- -0.796 0.759 1.371 RESID 141 (L): 2.783 -0.119 -1.285 1.691 0.395 1.981 RESID 142 (H): -3.178 -0.056 ----- -0.676 -1.000 -0.650 RESID 143 (E): -3.510 0.681 ----- -0.143 -0.225 0.800 RESID 144 (T): -0.997 -0.327 ----- 1.383 -1.907 -0.329 RESID 145 (A): 0.198 -1.117 -0.006 0.345 1.737 -0.735 RESID 146 (H): -4.443 0.364 ----- 0.459 -0.207 -1.027 RESID 147 (A): 0.032 0.514 ----- -0.594 -0.239 -0.348 RESID 148 (I): 0.008 -0.269 ----- 0.092 0.222 -0.187 RESID 149 (D): -1.474 -0.107 -1.646 -0.592 1.329 0.455 RESID 150 (H): -5.288 0.080 -1.944 -0.478 -0.554 -0.197 RESID 151 (I): -3.383 -0.449 -0.322 -1.553 -0.556 0.282 RESID 152 (V): -1.540 -0.000 0.005 -1.005 -0.255 -0.449 RESID 153 (L): -3.973 0.156 0.124 -1.141 0.565 -0.108 RESID 154 (N): 0.229 -0.282 0.080 0.448 1.099 -0.537 RESID 155 (D): 0.239 -0.091 1.105 0.235 -1.506 0.751 RESID 156 (I): 3.222 0.408 1.208 -0.172 -0.386 -1.361 RESID 157 (S): 9.270 -0.307 2.544 0.207 -1.946 1.438 RESID 158 (K): -2.666 0.276 0.281 -1.251 0.011 -0.103 RESID 159 (S): -1.323 0.004 -0.302 -0.354 1.876 0.304 RESID 160 (A): -4.529 0.041 ----- 0.174 -0.433 0.240 RESID 161 (Q): -0.962 -0.114 0.054 0.631 0.103 0.151 RESID 162 (F): -3.427 -0.226 0.032 1.237 0.145 -0.098 RESID 163 (K): -1.228 -0.038 -0.047 0.633 -0.934 0.241 RESID 164 (Q): -0.426 -0.046 0.285 -0.209 -0.197 -0.564 RESID 165 (I): 2.913 -0.498 0.485 1.603 -0.287 -0.449 RESID 166 (F): -0.407 -0.117 0.541 -1.659 -0.033 0.145 RESID 167 (A): 1.660 -0.213 0.433 0.370 -0.210 -0.246 RESID 168 (K): -3.013 0.020 0.477 -0.563 0.530 -0.551 RESID 169 (E): 0.103 -0.258 -1.579 0.691 0.054 0.037 RESID 170 (G): -3.255 ----- -2.348 -1.125 ----- 0.174 RESID 171 (R): -5.708 0.049 1.525 -2.110 -1.114 -0.919 RESID 172 (S): 2.355 0.053 -2.196 0.315 0.969 0.210 RESID 173 (L): 1.884 0.339 0.263 -3.654 0.065 1.376 RESID 174 (G): 2.265 ----- -0.043 -0.704 ----- -0.364 RESID 175 (N): -4.167 -0.382 ----- 0.250 -0.555 0.249 RESID 176 (V): -8.742 -0.284 0.244 1.880 0.080 0.240 RESID 177 (N): 0.780 0.073 -2.136 -0.586 -0.660 0.670 RESID 178 (Y): 1.215 0.185 ----- -0.708 -0.009 0.093 RESID 179 (L): -0.931 -0.264 ----- 0.106 -0.174 -0.236 RESID 180 (G): -10.654 ----- ----- -0.265 ----- -1.174 RESID 181 (V): -3.007 0.005 0.191 -0.368 0.972 -0.651 RESID 182 (Y): 3.524 0.221 0.057 -1.680 -1.169 -0.422 RESID 183 (P): ----- -0.992 ----- 1.266 -2.134 ----- RESID 184 (E): -0.669 0.089 2.398 -0.451 -0.585 1.796 RESID 185 (E): 0.397 0.299 ----- -1.363 -1.288 -0.372 RESID 186 (F): -0.804 -0.025 1.315 2.652 0.095 0.254 RESID 187 (F): -2.583 -0.636 -1.930 1.060 0.645 0.295 RESID 188 (A): -0.782 -0.342 -1.217 -0.819 -2.696 -1.242 RESID 189 (E): -1.596 0.278 0.357 -1.092 1.028 -0.106 RESID 190 (S): 0.597 -0.632 -1.304 1.395 -0.987 0.042 RESID 191 (F): 0.081 -0.604 0.431 0.253 0.730 -0.279 RESID 192 (A): -2.547 0.001 -0.614 0.555 -0.136 -0.501 RESID 193 (Y): -1.222 -0.457 0.033 0.276 0.947 0.393 RESID 194 (Y): -1.590 -0.641 1.163 0.815 -0.300 0.636 RESID 195 (Y): -2.555 -0.231 -0.100 1.687 1.518 -0.357 RESID 196 (L): 1.919 -0.254 -1.540 3.966 -3.087 -0.120 RESID 197 (N): -4.372 -0.445 -0.594 0.497 -2.258 -0.143 RESID 198 (Q): -4.724 0.709 0.399 -0.266 0.338 -0.383 RESID 199 (D): 3.539 0.005 1.620 0.359 0.500 -0.402 RESID 200 (T): 3.153 -0.147 ----- 0.302 1.230 1.016 RESID 201 (N): 3.811 -0.568 -0.638 2.085 1.368 -0.277 RESID 202 (S): -3.011 -0.087 0.597 0.311 -0.179 0.699 RESID 203 (K): 0.548 0.057 0.033 0.403 0.020 -0.007 RESID 204 (L): 0.448 -0.136 -0.924 1.961 0.736 0.129 RESID 205 (K): -1.659 -0.122 -1.387 0.818 0.411 -0.113 RESID 206 (S): -6.253 -0.059 -0.475 -0.982 0.572 -0.484 RESID 207 (A): -0.528 0.170 1.408 0.152 0.758 0.745 RESID 208 (C): -1.224 -0.673 -1.928 -1.431 1.931 0.103 RESID 209 (P): ----- -0.099 ----- 0.007 -0.049 ----- RESID 210 (Q): 4.477 0.009 1.611 0.981 0.660 3.194 RESID 211 (T): 7.983 -0.478 ----- 1.474 -1.030 1.184 RESID 212 (Y): 1.123 -0.847 -0.819 2.496 1.404 0.405 RESID 213 (S): -3.532 0.099 -0.305 -0.358 -0.337 -0.199 RESID 214 (F): -0.077 -0.158 1.189 -0.305 0.095 -0.040 RESID 215 (L): 1.529 -0.263 1.054 0.231 -0.788 -0.121 RESID 216 (Q): 1.935 -0.239 1.178 0.253 1.212 -0.232 RESID 217 (N): -2.686 -0.145 0.212 -0.206 -0.256 0.100 RESID 218 (L): 1.571 -0.309 0.246 1.116 1.249 -0.284 RESID 219 (A): -2.982 -0.619 -1.714 -1.146 -0.702 -0.725 DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 183 Average Difference: 0.159 +/- 3.299 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 205 Average Difference: 0.091 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 153 Average Difference: 0.096 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 191 Average Difference: -0.154 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 175 Average Difference: 0.009 +/- 1.009 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 184 Average Difference: -0.038 +/- 0.715 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 119.401 -3.015 RESID 29 (T): HA 4.221 4.221 4.171 0.050 RESID 29 (T): C 176.111 176.111 175.923 0.188 RESID 29 (T): CA 64.034 64.034 66.117 -2.083 RESID 29 (T): CB 68.958 68.958 68.460 0.498 RESID 29 (T): H 8.428 8.428 7.767 0.661 RESID 30 (T): N 116.312 116.312 119.364 -3.052 RESID 30 (T): HA 4.111 4.111 4.149 -0.038 RESID 30 (T): C 175.925 175.925 176.099 -0.174 RESID 30 (T): CA 64.324 64.324 67.366 -3.042 RESID 30 (T): CB 69.180 69.180 68.568 0.612 RESID 30 (T): H 8.171 8.171 7.944 0.227 RESID 31 (I): N 121.502 121.502 120.914 0.588 RESID 31 (I): HA 3.796 3.796 3.941 -0.145 RESID 31 (I): C 177.823 177.823 178.178 -0.355 RESID 31 (I): CA 64.297 64.297 65.174 -0.877 RESID 31 (I): CB 37.118 37.118 37.731 -0.613 RESID 31 (I): H 7.928 7.928 7.379 0.549 RESID 32 (Q): N 119.789 119.789 118.675 1.114 RESID 32 (Q): HA 3.868 3.868 4.031 -0.163 RESID 32 (Q): C 178.493 178.493 178.486 0.007 RESID 32 (Q): CA 59.085 59.085 58.925 0.160 RESID 32 (Q): CB 28.306 28.306 28.052 0.254 RESID 32 (Q): H 8.089 8.089 8.193 -0.104 RESID 33 (Q): N 119.307 119.307 119.705 -0.398 RESID 33 (Q): HA 4.114 4.114 3.997 0.117 RESID 33 (Q): C 178.697 178.697 178.543 0.154 RESID 33 (Q): CA 58.895 58.895 59.050 -0.155 RESID 33 (Q): CB 28.105 28.105 28.565 -0.460 RESID 33 (Q): H 8.137 8.137 8.006 0.131 RESID 34 (N): N 119.981 119.981 118.644 1.337 RESID 34 (N): HA 4.362 4.362 4.498 -0.137 RESID 34 (N): C 178.325 178.325 177.765 0.560 RESID 34 (N): CA 55.425 55.425 55.541 -0.117 RESID 34 (N): CB 36.977 36.977 38.095 -1.118 RESID 34 (N): H 8.415 8.415 8.652 -0.237 RESID 35 (K): N 121.518 121.518 119.533 1.985 RESID 35 (K): HA 3.832 3.832 4.066 -0.234 RESID 35 (K): C 179.349 179.349 178.357 0.992 RESID 35 (K): CA 60.893 60.893 59.914 0.979 RESID 35 (K): CB 31.599 31.599 32.501 -0.902 RESID 35 (K): H 8.702 8.702 8.384 0.318 RESID 36 (D): N 122.322 122.322 118.605 3.717 RESID 36 (D): HA 4.446 4.446 4.553 -0.107 RESID 36 (D): C 180.130 180.130 178.226 1.904 RESID 36 (D): CA 57.748 57.748 56.860 0.888 RESID 36 (D): CB 39.817 39.817 40.421 -0.604 RESID 36 (D): H 8.175 8.175 7.548 0.627 RESID 37 (T): N 121.354 121.354 116.661 4.693 RESID 37 (T): HA 3.843 3.843 4.299 -0.456 RESID 37 (T): C 176.949 176.949 176.904 0.045 RESID 37 (T): CA 67.086 67.086 66.077 1.009 RESID 37 (T): CB 67.656 67.656 68.885 -1.229 RESID 37 (T): H 8.507 8.507 8.161 0.346 RESID 38 (L): N 119.940 119.940 122.482 -2.542 RESID 38 (L): HA 3.948 3.948 3.952 -0.004 RESID 38 (L): C 178.790 178.790 178.047 0.743 RESID 38 (L): CA 58.147 58.147 57.928 0.219 RESID 38 (L): CB 41.414 41.414 41.314 0.100 RESID 38 (L): H 8.688 8.688 8.525 0.163 RESID 39 (S): N 116.718 116.718 113.536 3.182 RESID 39 (S): HA 4.404 4.404 4.102 0.302 RESID 39 (S): C 175.739 175.739 175.773 -0.034 RESID 39 (S): CA 61.659 61.659 60.869 0.790 RESID 39 (S): CB 62.751 62.751 63.096 -0.346 RESID 39 (S): H 8.220 8.220 7.865 0.355 RESID 40 (Q): N 118.085 118.085 115.997 2.088 RESID 40 (Q): HA 4.420 4.420 4.325 0.095 RESID 40 (Q): C 175.776 175.776 176.907 -1.131 RESID 40 (Q): CA 55.942 55.942 57.341 -1.399 RESID 40 (Q): CB 29.351 29.351 29.586 -0.235 RESID 40 (Q): H 7.492 7.492 7.651 -0.159 RESID 41 (I): N 115.794 115.794 109.768 6.026 RESID 41 (I): HA 4.332 4.332 4.465 -0.133 RESID 41 (I): C 174.455 174.455 175.485 -1.030 RESID 41 (I): CA 62.334 62.334 60.550 1.784 RESID 41 (I): CB 41.413 41.413 40.344 1.069 RESID 41 (I): H 7.520 7.520 7.534 -0.014 RESID 42 (V): N 120.293 120.293 122.559 -2.266 RESID 42 (V): HA 4.476 4.476 4.289 0.187 RESID 42 (V): C 175.683 175.683 175.198 0.485 RESID 42 (V): CA 62.351 62.351 62.064 0.287 RESID 42 (V): CB 31.716 31.716 32.794 -1.078 RESID 42 (V): H 8.052 8.052 7.947 0.105 RESID 43 (V): N 129.863 129.863 127.328 2.535 RESID 43 (V): HA 4.146 4.146 4.400 -0.254 RESID 43 (V): C 174.995 174.995 173.831 1.164 RESID 43 (V): CA 61.044 61.044 60.360 0.684 RESID 43 (V): CB 33.869 33.869 34.412 -0.543 RESID 43 (V): H 8.865 8.865 8.825 0.040 RESID 44 (F): N 126.292 126.292 128.153 -1.861 RESID 44 (F): HA 4.420 4.420 4.710 -0.290 RESID 44 (F): C 173.376 173.376 174.719 -1.343 RESID 44 (F): CA 56.797 56.797 55.706 1.091 RESID 44 (F): CB 37.723 37.723 37.708 0.015 RESID 44 (F): H 8.624 8.624 8.513 0.111 RESID 45 (P): HA 4.592 4.592 4.446 0.146 RESID 45 (P): CA 62.577 62.577 63.056 -0.479 RESID 45 (P): CB 31.511 31.511 31.911 -0.400 RESID 46 (T): N 110.574 110.574 111.836 -1.262 RESID 46 (T): HA 4.366 4.366 4.395 -0.029 RESID 46 (T): C 175.620 175.620 175.156 0.464 RESID 46 (T): CA 62.019 62.019 62.017 0.001 RESID 46 (T): CB 69.784 69.784 69.262 0.522 RESID 46 (T): H 8.258 8.258 8.382 -0.124 RESID 47 (G): N 110.375 110.375 108.903 1.472 RESID 47 (G): C 173.358 173.358 174.361 -1.003 RESID 47 (G): CA 44.476 44.476 45.187 -0.710 RESID 47 (G): H 8.077 8.077 7.630 0.447 RESID 48 (N): HA 4.680 4.680 4.363 0.317 RESID 48 (N): CA 53.740 53.740 54.583 -0.843 RESID 48 (N): CB 38.528 38.528 38.360 0.168 RESID 49 (Y): N 118.289 118.289 116.295 1.994 RESID 49 (Y): HA 4.698 4.698 4.491 0.207 RESID 49 (Y): C 172.874 172.874 175.871 -2.997 RESID 49 (Y): CA 55.897 55.897 56.624 -0.727 RESID 49 (Y): CB 39.307 39.307 38.886 0.420 RESID 49 (Y): H 7.747 7.747 7.896 -0.149 RESID 50 (D): N 118.670 118.670 122.663 -3.993 RESID 50 (D): HA 4.497 4.497 4.591 -0.094 RESID 50 (D): C 175.479 175.479 176.805 -1.326 RESID 50 (D): CA 53.106 53.106 53.218 -0.112 RESID 50 (D): CB 39.654 39.654 39.742 -0.088 RESID 50 (D): H 8.869 8.869 9.029 -0.160 RESID 51 (K): N 128.533 128.533 124.068 4.465 RESID 51 (K): HA 3.870 3.870 3.602 0.268 RESID 51 (K): C 178.623 178.623 178.702 -0.079 RESID 51 (K): CA 59.363 59.363 58.782 0.581 RESID 51 (K): CB 32.232 32.232 31.763 0.469 RESID 51 (K): H 7.997 7.997 7.764 0.233 RESID 52 (N): N 117.129 117.129 117.695 -0.566 RESID 52 (N): HA 4.441 4.441 4.623 -0.182 RESID 52 (N): C 178.325 178.325 177.524 0.801 RESID 52 (N): CA 56.257 56.257 55.682 0.575 RESID 52 (N): CB 37.753 37.753 38.527 -0.774 RESID 52 (N): H 8.194 8.194 7.988 0.206 RESID 53 (E): N 123.137 123.137 122.190 0.947 RESID 53 (E): HA 4.392 4.392 4.143 0.249 RESID 53 (E): C 178.437 178.437 178.265 0.172 RESID 53 (E): CA 57.385 57.385 59.401 -2.016 RESID 53 (E): CB 28.631 28.631 29.569 -0.938 RESID 53 (E): H 8.005 8.005 8.311 -0.306 RESID 54 (A): N 121.708 121.708 121.233 0.475 RESID 54 (A): HA 4.164 4.164 4.136 0.028 RESID 54 (A): C 179.080 179.080 179.463 -0.383 RESID 54 (A): CA 55.653 55.653 55.479 0.174 RESID 54 (A): CB 18.717 18.717 18.513 0.204 RESID 54 (A): H 8.428 8.428 8.232 0.196 RESID 55 (N): N 114.227 114.227 117.341 -3.114 RESID 55 (N): HA 4.483 4.483 4.488 -0.005 RESID 55 (N): C 177.637 177.637 177.379 0.258 RESID 55 (N): CA 55.932 55.932 55.995 -0.063 RESID 55 (N): CB 37.830 37.830 38.331 -0.501 RESID 55 (N): H 8.259 8.259 7.907 0.352 RESID 56 (A): N 124.291 124.291 122.620 1.671 RESID 56 (A): HA 4.142 4.142 4.073 0.069 RESID 56 (A): C 180.223 180.223 179.944 0.279 RESID 56 (A): CA 55.383 55.383 55.093 0.290 RESID 56 (A): CB 17.921 17.921 18.335 -0.414 RESID 56 (A): H 7.923 7.923 8.216 -0.293 RESID 57 (M): N 117.868 117.868 118.523 -0.655 RESID 57 (M): HA 4.149 4.149 4.111 0.038 RESID 57 (M): C 178.623 178.623 178.815 -0.192 RESID 57 (M): CA 59.273 59.273 59.713 -0.440 RESID 57 (M): CB 34.742 34.742 32.910 1.832 RESID 57 (M): H 7.947 7.947 8.238 -0.291 RESID 58 (V): N 118.931 118.931 118.424 0.507 RESID 58 (V): HA 3.387 3.387 3.703 -0.316 RESID 58 (V): C 177.265 177.265 178.061 -0.796 RESID 58 (V): CA 67.555 67.555 66.720 0.835 RESID 58 (V): CB 31.151 31.151 31.481 -0.330 RESID 58 (V): H 7.757 7.757 8.342 -0.585 RESID 59 (N): N 117.092 117.092 118.605 -1.513 RESID 59 (N): HA 4.215 4.215 4.569 -0.354 RESID 59 (N): C 178.139 178.139 177.065 1.074 RESID 59 (N): CA 56.197 56.197 56.032 0.165 RESID 59 (N): CB 37.813 37.813 38.815 -1.002 RESID 59 (N): H 8.290 8.290 8.642 -0.352 RESID 60 (R): N 119.679 119.679 119.575 0.104 RESID 60 (R): HA 4.103 4.103 4.225 -0.122 RESID 60 (R): C 179.734 179.734 177.646 2.088 RESID 60 (R): CA 60.789 60.789 58.318 2.471 RESID 60 (R): CB 30.898 30.898 29.703 1.195 RESID 60 (R): H 7.739 7.739 8.057 -0.318 RESID 61 (L): N 119.644 119.644 119.428 0.216 RESID 61 (L): HA 3.842 3.842 4.329 -0.487 RESID 61 (L): C 177.786 177.786 178.329 -0.543 RESID 61 (L): CA 57.799 57.799 56.509 1.290 RESID 61 (L): CB 42.585 42.585 42.302 0.283 RESID 61 (L): H 8.027 8.027 7.939 0.088 RESID 62 (A): N 117.508 117.508 121.324 -3.816 RESID 62 (A): HA 3.775 3.775 4.136 -0.361 RESID 62 (A): C 175.981 175.981 178.684 -2.703 RESID 62 (A): CA 53.466 53.466 54.695 -1.229 RESID 62 (A): CB 17.557 17.557 18.734 -1.177 RESID 62 (A): H 7.817 7.817 8.242 -0.425 RESID 63 (N): N 114.803 114.803 114.650 0.153 RESID 63 (N): HA 4.596 4.596 4.662 -0.066 RESID 63 (N): C 177.060 177.060 176.019 1.041 RESID 63 (N): CA 53.748 53.748 53.766 -0.018 RESID 63 (N): CB 39.344 39.344 37.924 1.420 RESID 63 (N): H 7.384 7.384 7.836 -0.452 RESID 64 (I): N 119.980 119.980 118.885 1.095 RESID 64 (I): HA 2.389 2.389 4.121 -1.732 RESID 64 (I): C 173.581 173.581 175.347 -1.766 RESID 64 (I): CA 63.025 63.025 62.392 0.633 RESID 64 (I): CB 37.345 37.345 38.829 -1.484 RESID 64 (I): H 7.580 7.580 7.334 0.246 RESID 65 (D): HA 4.267 4.267 4.759 -0.492 RESID 65 (D): CA 56.260 56.260 53.868 2.392 RESID 65 (D): CB 43.035 43.035 44.264 -1.229 RESID 65 (D): H 5.020 5.020 8.090 -3.070 RESID 66 (G): N 113.164 113.164 111.244 1.920 RESID 66 (G): C 175.423 175.423 175.628 -0.205 RESID 66 (G): CA 48.067 48.067 46.899 1.168 RESID 66 (G): H 9.138 9.138 8.707 0.431 RESID 67 (K): N 120.670 120.670 121.831 -1.161 RESID 67 (K): HA 3.974 3.974 3.919 0.055 RESID 67 (K): C 180.391 180.391 178.793 1.598 RESID 67 (K): CA 59.498 59.498 58.872 0.626 RESID 67 (K): CB 31.691 31.691 31.873 -0.182 RESID 67 (K): H 9.108 9.108 8.345 0.763 RESID 68 (Y): N 116.278 116.278 118.754 -2.476 RESID 68 (Y): HA 4.422 4.422 4.437 -0.015 RESID 68 (Y): C 178.288 178.288 177.885 0.403 RESID 68 (Y): CA 58.553 58.553 59.262 -0.709 RESID 68 (Y): CB 38.083 38.083 38.245 -0.162 RESID 68 (Y): H 7.214 7.214 7.307 -0.093 RESID 69 (L): N 116.701 116.701 121.040 -4.339 RESID 69 (L): HA 3.806 3.806 3.908 -0.102 RESID 69 (L): C 178.344 178.344 178.813 -0.469 RESID 69 (L): CA 58.003 58.003 58.631 -0.628 RESID 69 (L): CB 41.414 41.414 41.449 -0.035 RESID 69 (L): H 7.111 7.111 7.922 -0.811 RESID 70 (N): N 116.788 116.788 116.785 0.003 RESID 70 (N): HA 4.221 4.221 4.359 -0.138 RESID 70 (N): C 177.432 177.432 176.878 0.554 RESID 70 (N): CA 56.482 56.482 56.035 0.446 RESID 70 (N): CB 37.925 37.925 38.198 -0.273 RESID 70 (N): H 8.900 8.900 8.753 0.147 RESID 71 (A): N 121.526 121.526 123.075 -1.549 RESID 71 (A): HA 4.234 4.234 4.332 -0.098 RESID 71 (A): C 180.837 180.837 179.853 0.984 RESID 71 (A): CA 54.952 54.952 54.733 0.219 RESID 71 (A): CB 19.362 19.362 18.559 0.803 RESID 71 (A): H 7.214 7.214 7.409 -0.195 RESID 72 (L): N 120.223 120.223 118.984 1.239 RESID 72 (L): HA 3.786 3.786 3.855 -0.069 RESID 72 (L): C 178.474 178.474 178.834 -0.360 RESID 72 (L): CA 58.426 58.426 57.723 0.703 RESID 72 (L): CB 40.610 40.610 41.438 -0.828 RESID 72 (L): H 8.165 8.165 8.296 -0.131 RESID 73 (K): N 119.642 119.642 120.163 -0.521 RESID 73 (K): HA 4.067 4.067 3.864 0.203 RESID 73 (K): C 180.651 180.651 179.457 1.194 RESID 73 (K): CA 59.408 59.408 59.782 -0.374 RESID 73 (K): CB 32.025 32.025 32.271 -0.246 RESID 73 (K): H 7.828 7.828 8.108 -0.280 RESID 74 (Q): N 120.131 120.131 117.603 2.528 RESID 74 (Q): HA 3.999 3.999 4.153 -0.154 RESID 74 (Q): C 176.688 176.688 177.736 -1.048 RESID 74 (Q): CA 58.477 58.477 58.456 0.021 RESID 74 (Q): CB 28.201 28.201 28.933 -0.732 RESID 74 (Q): H 8.422 8.422 8.330 0.092 RESID 75 (N): N 114.522 114.522 115.010 -0.488 RESID 75 (N): HA 4.568 4.568 4.764 -0.196 RESID 75 (N): C 173.190 173.190 174.389 -1.199 RESID 75 (N): CA 54.040 54.040 53.652 0.388 RESID 75 (N): CB 39.974 39.974 38.969 1.005 RESID 75 (N): H 7.323 7.323 7.743 -0.420 RESID 76 (N): N 115.310 115.310 113.984 1.326 RESID 76 (N): HA 4.378 4.378 4.347 0.031 RESID 76 (N): C 173.469 173.469 174.283 -0.814 RESID 76 (N): CA 54.302 54.302 54.063 0.239 RESID 76 (N): CB 36.823 36.823 36.895 -0.072 RESID 76 (N): H 8.114 8.114 7.924 0.190 RESID 77 (L): N 120.098 120.098 122.642 -2.544 RESID 77 (L): HA 4.237 4.237 4.268 -0.031 RESID 77 (L): C 175.721 175.721 175.788 -0.067 RESID 77 (L): CA 55.099 55.099 54.291 0.808 RESID 77 (L): CB 42.045 42.045 40.245 1.800 RESID 77 (L): H 7.592 7.592 7.864 -0.272 RESID 78 (K): N 122.536 122.536 123.630 -1.094 RESID 78 (K): HA 5.144 5.144 4.290 0.854 RESID 78 (K): CA 52.881 52.881 54.753 -1.872 RESID 78 (K): CB 33.427 33.427 33.233 0.194 RESID 78 (K): H 8.044 8.044 7.795 0.249 RESID 79 (I): N 122.630 122.630 121.818 0.812 RESID 79 (I): HA 4.228 4.228 4.337 -0.109 RESID 79 (I): C 174.139 174.139 174.782 -0.643 RESID 79 (I): CA 60.255 60.255 58.707 1.548 RESID 79 (I): CB 39.561 39.561 36.839 2.722 RESID 79 (I): H 8.163 8.163 8.525 -0.362 RESID 80 (K): N 127.357 127.357 128.876 -1.519 RESID 80 (K): HA 4.471 4.471 4.666 -0.195 RESID 80 (K): C 174.530 174.530 174.683 -0.153 RESID 80 (K): CA 55.821 55.821 55.210 0.611 RESID 80 (K): CB 33.978 33.978 33.797 0.181 RESID 80 (K): H 8.610 8.610 8.837 -0.227 RESID 81 (L): N 124.666 124.666 127.352 -2.686 RESID 81 (L): HA 5.037 5.037 5.223 -0.186 RESID 81 (L): C 175.944 175.944 176.270 -0.326 RESID 81 (L): CA 53.106 53.106 54.197 -1.091 RESID 81 (L): CB 41.533 41.533 43.451 -1.918 RESID 81 (L): H 8.209 8.209 8.413 -0.204 RESID 82 (L): N 120.621 120.621 119.037 1.584 RESID 82 (L): HA 4.715 4.715 4.786 -0.071 RESID 82 (L): C 177.786 177.786 175.621 2.165 RESID 82 (L): CA 53.241 53.241 54.268 -1.027 RESID 82 (L): CB 43.935 43.935 45.651 -1.716 RESID 82 (L): H 9.014 9.014 8.859 0.155 RESID 83 (S): N 115.904 115.904 115.419 0.485 RESID 83 (S): HA 4.679 4.679 4.546 0.133 RESID 83 (S): C 174.827 174.827 174.805 0.022 RESID 83 (S): CA 57.899 57.899 57.694 0.205 RESID 83 (S): CB 64.191 64.191 64.024 0.167 RESID 83 (S): H 9.197 9.197 8.676 0.521 RESID 84 (G): N 112.888 112.888 109.890 2.998 RESID 84 (G): C 171.888 171.888 173.425 -1.537 RESID 84 (G): CA 44.193 44.193 44.310 -0.117 RESID 84 (G): H 7.442 7.442 7.800 -0.358 RESID 85 (K): N 115.351 115.351 119.398 -4.047 RESID 85 (K): HA 3.856 3.856 4.501 -0.645 RESID 85 (K): C 179.758 179.758 178.699 1.059 RESID 85 (K): CA 56.482 56.482 56.124 0.358 RESID 85 (K): CB 33.762 33.762 33.358 0.405 RESID 85 (K): H 8.114 8.114 8.581 -0.467 RESID 86 (L): N 124.335 124.335 123.370 0.965 RESID 86 (L): HA 3.626 3.626 4.134 -0.508 RESID 86 (L): C 177.488 177.488 178.096 -0.608 RESID 86 (L): CA 58.958 58.958 58.508 0.450 RESID 86 (L): CB 42.734 42.734 42.232 0.502 RESID 86 (L): H 9.287 9.287 8.508 0.779 RESID 87 (T): N 97.035 97.035 105.866 -8.831 RESID 87 (T): HA 3.598 3.598 4.397 -0.799 RESID 87 (T): C 173.748 173.748 175.418 -1.670 RESID 87 (T): CA 61.061 61.061 63.638 -2.577 RESID 87 (T): CB 67.683 67.683 68.345 -0.662 RESID 87 (T): H 6.446 6.446 8.110 -1.664 RESID 88 (D): N 117.919 117.919 120.987 -3.068 RESID 88 (D): HA 4.592 4.592 4.679 -0.087 RESID 88 (D): C 177.302 177.302 176.334 0.968 RESID 88 (D): CA 54.900 54.900 55.369 -0.469 RESID 88 (D): CB 40.967 40.967 40.859 0.108 RESID 88 (D): H 7.095 7.095 7.715 -0.620 RESID 89 (E): N 119.162 119.162 120.153 -0.991 RESID 89 (E): HA 4.219 4.219 4.540 -0.321 RESID 89 (E): C 177.823 177.823 177.418 0.405 RESID 89 (E): CA 54.778 54.778 55.011 -0.233 RESID 89 (E): CB 30.067 30.067 30.292 -0.225 RESID 89 (E): H 7.323 7.323 7.813 -0.490 RESID 90 (K): N 124.490 124.490 123.782 0.708 RESID 90 (K): HA 3.852 3.852 3.895 -0.043 RESID 90 (K): C 178.958 178.958 177.736 1.222 RESID 90 (K): CA 59.858 59.858 59.789 0.069 RESID 90 (K): CB 32.052 32.052 32.233 -0.181 RESID 90 (K): H 8.730 8.730 8.693 0.037 RESID 91 (E): N 117.474 117.474 117.031 0.443 RESID 91 (E): HA 3.956 3.956 4.108 -0.152 RESID 91 (E): C 176.018 176.018 176.903 -0.885 RESID 91 (E): CA 58.373 58.373 56.833 1.540 RESID 91 (E): CB 27.805 27.805 29.005 -1.200 RESID 91 (E): H 10.010 10.010 8.365 1.645 RESID 92 (Y): N 115.412 115.412 116.693 -1.281 RESID 92 (Y): HA 4.733 4.733 4.958 -0.225 RESID 92 (Y): C 175.628 175.628 176.947 -1.319 RESID 92 (Y): CA 55.909 55.909 55.955 -0.045 RESID 92 (Y): CB 38.011 38.011 38.388 -0.377 RESID 92 (Y): H 7.211 7.211 7.444 -0.233 RESID 93 (A): N 124.948 124.948 124.538 0.410 RESID 93 (A): HA 4.146 4.146 4.340 -0.194 RESID 93 (A): C 180.130 180.130 177.648 2.482 RESID 93 (A): CA 55.087 55.087 54.394 0.693 RESID 93 (A): CB 17.737 17.737 18.339 -0.602 RESID 93 (A): H 7.385 7.385 7.804 -0.419 RESID 94 (Y): N 115.280 115.280 113.463 1.817 RESID 94 (Y): HA 4.311 4.311 4.532 -0.221 RESID 94 (Y): C 175.628 175.628 175.638 -0.010 RESID 94 (Y): CA 58.639 58.639 55.774 2.865 RESID 94 (Y): CB 36.182 36.182 37.605 -1.423 RESID 94 (Y): H 8.109 8.109 8.055 0.054 RESID 95 (L): N 122.115 122.115 120.121 1.994 RESID 95 (L): HA 3.733 3.733 4.046 -0.313 RESID 95 (L): C 176.446 176.446 176.140 0.306 RESID 95 (L): CA 54.141 54.141 53.853 0.288 RESID 95 (L): CB 40.424 40.424 41.199 -0.775 RESID 95 (L): H 7.120 7.120 7.750 -0.630 RESID 96 (K): N 119.941 119.941 118.752 1.189 RESID 96 (K): HA 4.159 4.159 4.292 -0.133 RESID 96 (K): C 178.995 178.995 177.932 1.063 RESID 96 (K): CA 58.352 58.352 58.689 -0.337 RESID 96 (K): CB 32.603 32.603 32.525 0.078 RESID 96 (K): H 7.409 7.409 7.883 -0.474 RESID 97 (G): N 115.022 115.022 105.651 9.371 RESID 97 (G): C 173.277 173.277 174.433 -1.156 RESID 97 (G): CA 46.001 46.001 44.356 1.645 RESID 97 (G): H 9.784 9.784 8.416 1.368 RESID 98 (V): N 122.882 122.882 117.953 4.929 RESID 98 (V): HA 4.021 4.021 4.066 -0.045 RESID 98 (V): C 174.697 174.697 175.413 -0.716 RESID 98 (V): CA 62.472 62.472 62.516 -0.044 RESID 98 (V): CB 31.691 31.691 32.317 -0.626 RESID 98 (V): H 8.173 8.173 7.333 0.840 RESID 99 (V): N 130.243 130.243 124.906 5.337 RESID 99 (V): HA 4.237 4.237 4.418 -0.181 RESID 99 (V): C 174.640 174.640 175.268 -0.628 RESID 99 (V): CA 60.758 60.758 59.177 1.581 RESID 99 (V): CB 33.149 33.149 33.031 0.118 RESID 99 (V): H 8.826 8.826 8.353 0.473 RESID 100 (P): HA 4.113 4.113 4.375 -0.262 RESID 100 (P): CA 62.026 62.026 61.675 0.351 RESID 100 (P): CB 31.150 31.150 31.368 -0.218 RESID 101 (K): N 123.142 123.142 121.304 1.838 RESID 101 (K): HA 4.182 4.182 3.879 0.303 RESID 101 (K): C 177.693 177.693 178.094 -0.401 RESID 101 (K): CA 57.832 57.832 57.932 -0.100 RESID 101 (K): CB 31.511 31.511 31.910 -0.399 RESID 101 (K): H 8.346 8.346 8.464 -0.118 RESID 102 (G): N 115.377 115.377 112.540 2.837 RESID 102 (G): C 175.739 175.739 175.530 0.209 RESID 102 (G): CA 45.333 45.333 45.774 -0.441 RESID 102 (G): H 9.344 9.344 9.102 0.242 RESID 103 (W): N 120.309 120.309 120.204 0.105 RESID 103 (W): HA 4.750 4.750 4.780 -0.030 RESID 103 (W): C 176.818 176.818 176.434 0.384 RESID 103 (W): CA 55.694 55.694 55.687 0.007 RESID 103 (W): CB 28.223 28.223 29.703 -1.480 RESID 103 (W): H 8.275 8.275 7.822 0.453 RESID 104 (E): N 125.509 125.509 119.633 5.876 RESID 104 (E): HA 4.050 4.050 4.298 -0.248 RESID 104 (E): C 178.008 178.008 177.226 0.782 RESID 104 (E): CA 60.353 60.353 57.740 2.613 RESID 104 (E): CB 27.646 27.646 29.813 -2.167 RESID 104 (E): H 9.793 9.793 8.000 1.793 RESID 105 (G): CA 45.626 45.626 45.850 -0.224 RESID 106 (T): N 107.900 107.900 115.770 -7.870 RESID 106 (T): HA 4.286 4.286 4.611 -0.325 RESID 106 (T): C 176.297 176.297 175.809 0.488 RESID 106 (T): CA 62.841 62.841 61.233 1.608 RESID 106 (T): CB 71.647 71.647 69.073 2.574 RESID 106 (T): H 7.708 7.708 7.567 0.141 RESID 107 (G): N 110.957 110.957 110.500 0.457 RESID 107 (G): C 173.451 173.451 174.851 -1.400 RESID 107 (G): CA 45.403 45.403 45.768 -0.365 RESID 107 (G): H 8.282 8.282 8.166 0.116 RESID 108 (K): N 120.663 120.663 123.374 -2.711 RESID 108 (K): HA 4.495 4.495 4.140 0.355 RESID 108 (K): C 175.925 175.925 176.068 -0.143 RESID 108 (K): CA 55.529 55.529 57.104 -1.575 RESID 108 (K): CB 34.895 34.895 32.693 2.202 RESID 108 (K): H 7.783 7.783 7.750 0.033 RESID 109 (T): N 109.589 109.589 111.471 -1.882 RESID 109 (T): HA 4.858 4.858 4.927 -0.069 RESID 109 (T): C 176.465 176.465 175.615 0.850 RESID 109 (T): CA 59.751 59.751 59.822 -0.071 RESID 109 (T): CB 72.983 72.983 72.114 0.869 RESID 109 (T): H 8.642 8.642 7.979 0.663 RESID 110 (W): N 120.044 120.044 121.854 -1.810 RESID 110 (W): HA 4.049 4.049 4.254 -0.205 RESID 110 (W): C 177.135 177.135 178.458 -1.323 RESID 110 (W): CA 61.407 61.407 61.227 0.180 RESID 110 (W): CB 29.801 29.801 29.132 0.669 RESID 110 (W): H 9.185 9.185 9.041 0.144 RESID 111 (D): N 113.992 113.992 117.812 -3.820 RESID 111 (D): HA 4.307 4.307 4.489 -0.182 RESID 111 (D): CA 56.257 56.257 56.441 -0.184 RESID 111 (D): CB 40.952 40.952 39.949 1.003 RESID 111 (D): H 8.191 8.191 8.809 -0.618 RESID 112 (D): N 115.237 115.237 119.671 -4.434 RESID 112 (D): HA 4.614 4.614 5.103 -0.489 RESID 112 (D): C 176.390 176.390 175.784 0.606 RESID 112 (D): CA 54.288 54.288 53.712 0.576 RESID 112 (D): CB 42.945 42.945 42.094 0.851 RESID 112 (D): H 7.963 7.963 8.229 -0.266 RESID 113 (V): N 125.463 125.463 122.438 3.025 RESID 113 (V): HA 4.166 4.166 4.214 -0.048 RESID 113 (V): C 176.328 176.328 175.310 1.018 RESID 113 (V): CA 60.893 60.893 61.326 -0.433 RESID 113 (V): CB 32.475 32.475 33.358 -0.883 RESID 113 (V): H 7.611 7.611 7.529 0.082 RESID 114 (P): HA 4.121 4.121 4.843 -0.722 RESID 114 (P): CA 63.780 63.780 63.715 0.065 RESID 114 (P): CB 31.635 31.635 32.362 -0.727 RESID 115 (G): N 104.190 104.190 102.987 1.203 RESID 115 (G): CA 45.567 45.567 44.602 0.965 RESID 115 (G): H 6.802 6.802 7.519 -0.717 RESID 116 (L): N 121.637 121.637 115.370 6.267 RESID 116 (L): HA 4.485 4.485 4.997 -0.512 RESID 116 (L): CA 55.200 55.200 53.664 1.536 RESID 116 (L): CB 46.027 46.027 44.380 1.647 RESID 116 (L): H 8.846 8.846 8.745 0.101 RESID 117 (G): N 111.343 111.343 105.255 6.088 RESID 117 (G): CA 44.916 44.916 43.711 1.205 RESID 117 (G): H 8.186 8.186 8.326 -0.140 RESID 118 (G): N 109.698 109.698 108.810 0.888 RESID 118 (G): CA 46.111 46.111 45.302 0.809 RESID 118 (G): H 6.950 6.950 7.909 -0.959 RESID 119 (S): N 119.174 119.174 116.295 2.879 RESID 119 (S): CA 60.625 60.625 59.313 1.312 RESID 119 (S): CB 63.514 63.514 63.517 -0.004 RESID 119 (S): H 8.707 8.707 8.409 0.298 RESID 120 (T): N 110.487 110.487 109.898 0.589 RESID 120 (T): HA 4.403 4.403 4.428 -0.025 RESID 120 (T): CA 60.078 60.078 60.818 -0.740 RESID 120 (T): CB 71.154 71.154 71.322 -0.168 RESID 120 (T): H 7.486 7.486 7.247 0.239 RESID 121 (V): N 119.656 119.656 115.823 3.833 RESID 121 (V): HA 4.902 4.902 4.700 0.202 RESID 121 (V): CA 61.228 61.228 59.943 1.285 RESID 121 (V): CB 34.650 34.650 33.351 1.299 RESID 121 (V): H 8.019 8.019 7.961 0.058 RESID 122 (A): N 130.711 130.711 126.993 3.718 RESID 122 (A): HA 5.415 5.415 5.608 -0.193 RESID 122 (A): CA 50.630 50.630 49.758 0.872 RESID 122 (A): CB 21.779 21.779 22.784 -1.005 RESID 122 (A): H 8.566 8.566 8.342 0.224 RESID 123 (L): N 119.768 119.768 122.522 -2.754 RESID 123 (L): HA 4.789 4.789 4.885 -0.096 RESID 123 (L): C 175.144 175.144 174.705 0.439 RESID 123 (L): CA 53.241 53.241 54.988 -1.747 RESID 123 (L): CB 47.086 47.086 47.033 0.053 RESID 123 (L): H 8.614 8.614 8.796 -0.182 RESID 124 (R): N 122.522 122.522 127.551 -5.029 RESID 124 (R): HA 4.390 4.390 4.859 -0.469 RESID 124 (R): C 175.348 175.348 176.415 -1.067 RESID 124 (R): CA 57.587 57.587 53.484 4.103 RESID 124 (R): CB 31.515 31.515 30.321 1.194 RESID 124 (R): H 8.621 8.621 8.779 -0.158 RESID 125 (I): N 125.895 125.895 126.415 -0.520 RESID 125 (I): HA 4.010 4.010 3.843 0.167 RESID 125 (I): C 177.786 177.786 176.875 0.911 RESID 125 (I): CA 63.639 63.639 63.213 0.426 RESID 125 (I): CB 38.747 38.747 37.560 1.187 RESID 125 (I): H 8.600 8.600 8.559 0.041 RESID 126 (G): N 117.324 117.324 115.344 1.980 RESID 126 (G): C 176.688 176.688 175.521 1.167 RESID 126 (G): CA 45.499 45.499 46.143 -0.644 RESID 126 (G): H 8.772 8.772 8.531 0.241 RESID 127 (F): N 121.787 121.787 120.512 1.275 RESID 127 (F): HA 4.537 4.537 4.588 -0.051 RESID 127 (F): C 174.065 174.065 176.553 -2.488 RESID 127 (F): CA 57.652 57.652 56.340 1.312 RESID 127 (F): CB 37.185 37.185 38.151 -0.966 RESID 127 (F): H 7.972 7.972 7.635 0.337 RESID 128 (S): N 114.842 114.842 115.081 -0.239 RESID 128 (S): HA 4.238 4.238 4.365 -0.127 RESID 128 (S): CA 64.779 64.779 59.468 5.311 RESID 128 (S): CB 63.417 63.417 64.285 -0.868 RESID 128 (S): H 8.256 8.256 7.909 0.347 RESID 129 (N): N 116.238 116.238 116.250 -0.012 RESID 129 (N): HA 4.587 4.587 4.367 0.220 RESID 129 (N): C 173.358 173.358 174.430 -1.072 RESID 129 (N): CA 53.376 53.376 54.303 -0.927 RESID 129 (N): CB 38.534 38.534 37.440 1.094 RESID 129 (N): H 8.390 8.390 9.264 -0.874 RESID 130 (K): N 119.498 119.498 116.159 3.339 RESID 130 (K): HA 3.653 3.653 4.115 -0.462 RESID 130 (K): C 177.507 177.507 176.465 1.042 RESID 130 (K): CA 58.823 58.823 57.872 0.951 RESID 130 (K): CB 33.582 33.582 32.483 1.099 RESID 130 (K): H 7.850 7.850 8.239 -0.389 RESID 131 (G): N 114.608 114.608 108.245 6.363 RESID 131 (G): C 175.721 175.721 174.766 0.955 RESID 131 (G): CA 44.498 44.498 45.738 -1.240 RESID 131 (G): H 7.986 7.986 8.493 -0.507 RESID 132 (K): N 123.722 123.722 122.703 1.019 RESID 132 (K): HA 4.585 4.585 4.133 0.452 RESID 132 (K): C 174.995 174.995 176.738 -1.743 RESID 132 (K): CA 53.241 53.241 54.702 -1.461 RESID 132 (K): CB 28.473 28.473 29.992 -1.519 RESID 132 (K): H 7.401 7.401 6.726 0.675 RESID 133 (G): N 103.872 103.872 107.050 -3.178 RESID 133 (G): C 172.781 172.781 172.747 0.034 RESID 133 (G): CA 45.445 45.445 45.852 -0.407 RESID 133 (G): H 7.515 7.515 8.104 -0.589 RESID 134 (H): N 113.790 113.790 113.839 -0.049 RESID 134 (H): HA 4.585 4.585 4.817 -0.232 RESID 134 (H): C 173.023 173.023 172.665 0.358 RESID 134 (H): CA 54.636 54.636 53.938 0.698 RESID 134 (H): CB 33.695 33.695 32.260 1.435 RESID 134 (H): H 7.259 7.259 7.348 -0.089 RESID 135 (D): N 120.750 120.750 118.608 2.142 RESID 135 (D): HA 4.930 4.930 4.629 0.301 RESID 135 (D): CA 53.658 53.658 53.963 -0.305 RESID 135 (D): CB 42.585 42.585 41.578 1.007 RESID 135 (D): H 8.878 8.878 8.506 0.372 RESID 136 (A): N 132.148 132.148 122.697 9.451 RESID 136 (A): HA 4.930 4.930 4.584 0.346 RESID 136 (A): CA 51.840 51.840 52.220 -0.380 RESID 136 (A): CB 21.141 21.141 19.160 1.981 RESID 136 (A): H 11.404 11.404 7.607 3.797 RESID 137 (I): N 119.097 119.097 118.003 1.094 RESID 137 (I): HA 3.954 3.954 3.982 -0.028 RESID 137 (I): CA 61.378 61.378 62.752 -1.374 RESID 137 (I): CB 37.922 37.922 37.887 0.035 RESID 137 (I): H 10.832 10.832 8.730 2.102 RESID 138 (N): N 115.194 115.194 117.719 -2.525 RESID 138 (N): HA 4.804 4.804 4.874 -0.070 RESID 138 (N): C 173.990 173.990 174.767 -0.777 RESID 138 (N): CA 54.788 54.788 52.793 1.995 RESID 138 (N): CB 43.631 43.631 40.768 2.863 RESID 138 (N): H 6.590 6.590 7.637 -1.047 RESID 139 (L): N 129.081 129.081 127.219 1.862 RESID 139 (L): HA 3.429 3.429 4.249 -0.820 RESID 139 (L): CA 59.002 59.002 57.997 1.005 RESID 139 (L): CB 44.490 44.490 42.408 2.082 RESID 139 (L): H 9.463 9.463 8.858 0.605 RESID 140 (E): N 117.664 117.664 120.289 -2.625 RESID 140 (E): HA 4.048 4.048 3.971 0.077 RESID 140 (E): CA 58.727 58.727 60.062 -1.335 RESID 140 (E): CB 28.818 28.818 28.712 0.106 RESID 140 (E): H 10.083 10.083 8.223 1.860 RESID 141 (L): N 124.566 124.566 120.580 3.986 RESID 141 (L): HA 4.029 4.029 4.037 -0.008 RESID 141 (L): C 177.358 177.358 178.443 -1.085 RESID 141 (L): CA 59.178 59.178 57.797 1.381 RESID 141 (L): CB 42.310 42.310 42.102 0.208 RESID 141 (L): H 9.539 9.539 8.558 0.981 RESID 142 (H): N 116.369 116.369 119.664 -3.295 RESID 142 (H): HA 4.020 4.020 4.188 -0.168 RESID 142 (H): CA 59.686 59.686 60.148 -0.462 RESID 142 (H): CB 28.870 28.870 30.109 -1.239 RESID 142 (H): H 7.484 7.484 8.401 -0.917 RESID 143 (E): N 113.398 113.398 117.251 -3.853 RESID 143 (E): HA 4.455 4.455 4.372 0.083 RESID 143 (E): CA 58.471 58.471 58.714 -0.243 RESID 143 (E): CB 28.903 28.903 29.075 -0.172 RESID 143 (E): H 9.064 9.064 8.747 0.317 RESID 144 (T): N 115.773 115.773 117.482 -1.709 RESID 144 (T): HA 3.717 3.717 3.986 -0.269 RESID 144 (T): CA 68.006 68.006 66.789 1.217 RESID 144 (T): CB 66.676 66.676 68.431 -1.755 RESID 144 (T): H 7.902 7.902 8.275 -0.373 RESID 145 (A): N 124.280 124.280 123.995 0.285 RESID 145 (A): HA 2.887 2.887 3.799 -0.912 RESID 145 (A): C 179.572 179.572 179.250 0.322 RESID 145 (A): CA 55.402 55.402 54.744 0.658 RESID 145 (A): CB 19.833 19.833 17.852 1.981 RESID 145 (A): H 7.686 7.686 8.480 -0.794 RESID 146 (H): N 113.103 113.103 116.372 -3.269 RESID 146 (H): HA 4.597 4.597 4.225 0.372 RESID 146 (H): CA 58.239 58.239 59.687 -1.448 RESID 146 (H): CB 28.597 28.597 29.554 -0.957 RESID 146 (H): H 7.046 7.046 8.157 -1.111 RESID 147 (A): N 122.065 122.065 122.151 -0.086 RESID 147 (A): HA 4.623 4.623 4.117 0.506 RESID 147 (A): CA 54.435 54.435 54.782 -0.347 RESID 147 (A): CB 18.252 18.252 18.687 -0.435 RESID 147 (A): H 7.078 7.078 7.611 -0.533 RESID 148 (I): N 119.522 119.522 119.853 -0.331 RESID 148 (I): HA 3.223 3.223 3.378 -0.155 RESID 148 (I): CA 65.890 65.890 65.634 0.256 RESID 148 (I): CB 37.750 37.750 37.339 0.411 RESID 148 (I): H 8.048 8.048 7.988 0.060 RESID 149 (D): N 118.490 118.490 119.382 -0.892 RESID 149 (D): HA 3.791 3.791 3.646 0.145 RESID 149 (D): C 176.744 176.744 178.113 -1.369 RESID 149 (D): CA 56.707 56.707 57.383 -0.676 RESID 149 (D): CB 41.799 41.799 40.445 1.354 RESID 149 (D): H 8.608 8.608 8.325 0.283 RESID 150 (H): N 112.270 112.270 116.525 -4.255 RESID 150 (H): HA 4.511 4.511 4.528 -0.017 RESID 150 (H): C 175.981 175.981 177.415 -1.434 RESID 150 (H): CA 58.672 58.672 58.548 0.124 RESID 150 (H): CB 30.069 30.069 30.964 -0.895 RESID 150 (H): H 7.653 7.653 7.533 0.120 RESID 151 (I): N 115.565 115.565 118.722 -3.157 RESID 151 (I): HA 3.574 3.574 4.098 -0.524 RESID 151 (I): C 176.762 176.762 176.751 0.011 RESID 151 (I): CA 62.559 62.559 63.357 -0.798 RESID 151 (I): CB 37.993 37.993 39.420 -1.427 RESID 151 (I): H 8.705 8.705 8.145 0.560 RESID 152 (V): N 117.023 117.023 119.095 -2.072 RESID 152 (V): HA 3.839 3.839 3.853 -0.014 RESID 152 (V): C 177.153 177.153 176.879 0.274 RESID 152 (V): CA 64.449 64.449 65.497 -1.048 RESID 152 (V): CB 31.923 31.923 32.611 -0.688 RESID 152 (V): H 7.289 7.289 7.572 -0.283 RESID 153 (L): N 115.156 115.156 117.691 -2.535 RESID 153 (L): HA 4.458 4.458 4.256 0.202 RESID 153 (L): C 176.502 176.502 176.116 0.386 RESID 153 (L): CA 53.239 53.239 54.444 -1.205 RESID 153 (L): CB 41.684 41.684 41.530 0.154 RESID 153 (L): H 7.547 7.547 7.996 -0.449 RESID 154 (N): N 114.633 114.633 115.357 -0.724 RESID 154 (N): HA 4.133 4.133 4.152 -0.019 RESID 154 (N): C 174.046 174.046 174.274 -0.228 RESID 154 (N): CA 54.198 54.198 53.886 0.312 RESID 154 (N): CB 38.025 38.025 36.909 1.116 RESID 154 (N): H 7.167 7.167 8.083 -0.916 RESID 155 (D): N 114.010 114.010 114.259 -0.249 RESID 155 (D): HA 3.836 3.836 4.022 -0.186 RESID 155 (D): C 177.153 177.153 176.809 0.344 RESID 155 (D): CA 54.958 54.958 54.729 0.229 RESID 155 (D): CB 38.364 38.364 39.968 -1.604 RESID 155 (D): H 9.049 9.049 8.270 0.779 RESID 156 (I): N 123.991 123.991 119.429 4.562 RESID 156 (I): HA 4.054 4.054 3.547 0.507 RESID 156 (I): C 178.009 178.009 176.473 1.536 RESID 156 (I): CA 63.549 63.549 63.297 0.252 RESID 156 (I): CB 37.559 37.559 37.760 -0.201 RESID 156 (I): H 6.459 6.459 7.929 -1.470 RESID 157 (S): N 122.663 122.663 113.300 9.363 RESID 157 (S): HA 3.319 3.319 3.261 0.058 RESID 157 (S): C 177.153 177.153 175.367 1.786 RESID 157 (S): CA 60.308 60.308 60.109 0.199 RESID 157 (S): CB 60.800 60.800 62.297 -1.497 RESID 157 (S): H 9.063 9.063 8.170 0.893 RESID 158 (K): N 116.410 116.410 119.528 -3.118 RESID 158 (K): HA 4.377 4.377 4.161 0.216 RESID 158 (K): C 177.153 177.153 177.126 0.027 RESID 158 (K): CA 55.177 55.177 57.543 -2.366 RESID 158 (K): CB 32.322 32.322 32.363 -0.041 RESID 158 (K): H 7.272 7.272 7.619 -0.347 RESID 159 (S): N 116.638 116.638 116.001 0.637 RESID 159 (S): HA 4.349 4.349 4.448 -0.099 RESID 159 (S): C 174.921 174.921 175.533 -0.612 RESID 159 (S): CA 58.340 58.340 57.019 1.321 RESID 159 (S): CB 65.902 65.902 63.992 1.910 RESID 159 (S): H 7.961 7.961 7.887 0.074 RESID 160 (A): N 125.438 125.438 130.658 -5.220 RESID 160 (A): HA 4.051 4.051 4.046 0.005 RESID 160 (A): CA 55.490 55.490 55.396 0.094 RESID 160 (A): CB 17.891 17.891 18.665 -0.774 RESID 160 (A): H 9.104 9.104 9.084 0.020 RESID 161 (Q): N 115.908 115.908 117.238 -1.330 RESID 161 (Q): HA 4.068 4.068 4.061 0.007 RESID 161 (Q): C 178.493 178.493 178.162 0.331 RESID 161 (Q): CA 59.003 59.003 58.225 0.778 RESID 161 (Q): CB 27.982 27.982 27.933 0.049 RESID 161 (Q): H 8.868 8.868 8.685 0.183 RESID 162 (F): N 119.341 119.341 121.935 -2.594 RESID 162 (F): HA 3.822 3.822 3.713 0.109 RESID 162 (F): C 176.967 176.967 176.687 0.280 RESID 162 (F): CA 61.534 61.534 61.395 0.139 RESID 162 (F): CB 39.104 39.104 38.853 0.251 RESID 162 (F): H 7.836 7.836 7.826 0.010 RESID 163 (K): N 119.558 119.558 118.809 0.749 RESID 163 (K): HA 3.808 3.808 4.170 -0.362 RESID 163 (K): C 178.958 178.958 179.155 -0.197 RESID 163 (K): CA 60.893 60.893 59.989 0.904 RESID 163 (K): CB 31.421 31.421 32.167 -0.746 RESID 163 (K): H 8.566 8.566 7.540 1.026 RESID 164 (Q): N 116.718 116.718 118.724 -2.006 RESID 164 (Q): HA 4.040 4.040 4.068 -0.028 RESID 164 (Q): C 178.344 178.344 178.549 -0.205 RESID 164 (Q): CA 58.396 58.396 58.895 -0.499 RESID 164 (Q): CB 28.451 28.451 28.451 -0.000 RESID 164 (Q): H 7.521 7.521 7.848 -0.327 RESID 165 (I): N 121.324 121.324 119.575 1.749 RESID 165 (I): HA 3.343 3.343 3.747 -0.404 RESID 165 (I): C 177.730 177.730 177.609 0.121 RESID 165 (I): CA 65.350 65.350 64.507 0.843 RESID 165 (I): CB 38.083 38.083 38.135 -0.052 RESID 165 (I): H 6.880 6.880 7.354 -0.474 RESID 166 (F): N 121.586 121.586 121.789 -0.203 RESID 166 (F): HA 3.449 3.449 3.878 -0.429 RESID 166 (F): C 177.228 177.228 177.000 0.228 RESID 166 (F): CA 59.661 59.661 59.975 -0.314 RESID 166 (F): CB 38.731 38.731 38.092 0.639 RESID 166 (F): H 8.541 8.541 8.395 0.146 RESID 167 (A): N 121.948 121.948 120.873 1.075 RESID 167 (A): HA 3.555 3.555 3.743 -0.188 RESID 167 (A): C 178.623 178.623 178.464 0.159 RESID 167 (A): CA 54.428 54.428 54.333 0.095 RESID 167 (A): CB 17.959 17.959 18.178 -0.219 RESID 167 (A): H 8.171 8.171 8.044 0.127 RESID 168 (K): N 115.207 115.207 117.807 -2.600 RESID 168 (K): HA 4.202 4.202 4.205 -0.003 RESID 168 (K): C 178.697 178.697 178.617 0.080 RESID 168 (K): CA 57.524 57.524 58.200 -0.676 RESID 168 (K): CB 34.032 34.032 33.591 0.441 RESID 168 (K): H 6.942 6.942 7.688 -0.746 RESID 169 (E): N 116.644 116.644 117.631 -0.987 RESID 169 (E): HA 4.277 4.277 4.330 -0.053 RESID 169 (E): C 176.632 176.632 178.662 -2.030 RESID 169 (E): CA 57.501 57.501 57.742 -0.241 RESID 169 (E): CB 31.061 31.061 30.169 0.892 RESID 169 (E): H 8.353 8.353 8.392 -0.039 RESID 170 (G): N 105.844 105.844 108.152 -2.308 RESID 170 (G): C 172.799 172.799 175.156 -2.357 RESID 170 (G): CA 45.537 45.537 46.257 -0.720 RESID 170 (G): H 7.613 7.613 7.418 0.195 RESID 171 (R): N 114.317 114.317 120.074 -5.757 RESID 171 (R): HA 4.273 4.273 4.131 0.142 RESID 171 (R): C 179.293 179.293 178.502 0.791 RESID 171 (R): CA 55.987 55.987 58.487 -2.500 RESID 171 (R): CB 29.044 29.044 30.127 -1.083 RESID 171 (R): H 7.376 7.376 7.888 -0.512 RESID 172 (S): N 116.379 116.379 115.484 0.895 RESID 172 (S): HA 4.238 4.238 4.214 0.024 RESID 172 (S): C 173.506 173.506 176.459 -2.953 RESID 172 (S): CA 60.784 60.784 60.713 0.071 RESID 172 (S): CB 64.029 64.029 62.970 1.059 RESID 172 (S): H 8.010 8.010 7.293 0.717 RESID 173 (L): N 121.770 121.770 121.679 0.091 RESID 173 (L): HA 4.437 4.437 4.040 0.397 RESID 173 (L): C 177.135 177.135 177.144 -0.009 RESID 173 (L): CA 53.196 53.196 56.777 -3.581 RESID 173 (L): CB 42.945 42.945 42.661 0.284 RESID 173 (L): H 9.088 9.088 7.819 1.269 RESID 174 (G): N 107.190 107.190 104.135 3.055 RESID 174 (G): C 172.948 172.948 174.912 -1.964 RESID 174 (G): CA 44.128 44.128 45.211 -1.083 RESID 174 (G): H 7.469 7.469 7.928 -0.459 RESID 175 (N): N 118.367 118.367 119.954 -1.587 RESID 175 (N): HA 4.470 4.470 4.836 -0.366 RESID 175 (N): CA 52.746 52.746 50.933 1.813 RESID 175 (N): CB 37.257 37.257 37.004 0.253 RESID 175 (N): H 8.703 8.703 8.549 0.154 RESID 176 (V): N 112.568 112.568 117.426 -4.858 RESID 176 (V): HA 3.465 3.465 3.777 -0.312 RESID 176 (V): C 177.265 177.265 177.244 0.021 RESID 176 (V): CA 66.565 66.565 65.390 1.175 RESID 176 (V): CB 31.630 31.630 31.500 0.130 RESID 176 (V): H 8.228 8.228 7.669 0.559 RESID 177 (N): N 117.588 117.588 117.715 -0.127 RESID 177 (N): HA 4.678 4.678 4.638 0.040 RESID 177 (N): C 173.190 173.190 176.030 -2.840 RESID 177 (N): CA 53.826 53.826 55.449 -1.623 RESID 177 (N): CB 37.790 37.790 38.100 -0.310 RESID 177 (N): H 8.642 8.642 8.531 0.111 RESID 178 (Y): N 119.568 119.568 118.337 1.231 RESID 178 (Y): HA 4.914 4.914 4.771 0.143 RESID 178 (Y): CA 59.609 59.609 59.277 0.332 RESID 178 (Y): CB 41.395 41.395 39.830 1.565 RESID 178 (Y): H 8.018 8.018 8.188 -0.170 RESID 179 (L): N 118.867 118.867 116.901 1.966 RESID 179 (L): HA 4.116 4.116 4.832 -0.716 RESID 179 (L): CA 57.857 57.857 56.450 1.407 RESID 179 (L): CB 41.804 41.804 42.076 -0.272 RESID 179 (L): H 8.437 8.437 8.464 -0.027 RESID 180 (G): N 93.079 93.079 105.047 -11.968 RESID 180 (G): CA 45.666 45.666 45.262 0.404 RESID 180 (G): H 6.538 6.538 7.934 -1.396 RESID 181 (V): N 116.071 116.071 119.224 -3.153 RESID 181 (V): HA 4.071 4.071 4.145 -0.074 RESID 181 (V): C 175.014 175.014 174.953 0.061 RESID 181 (V): CA 62.661 62.661 62.641 0.020 RESID 181 (V): CB 34.392 34.392 34.083 0.309 RESID 181 (V): H 6.878 6.878 7.492 -0.614 RESID 182 (Y): N 120.167 120.167 117.126 3.041 RESID 182 (Y): HA 5.113 5.113 4.905 0.208 RESID 182 (Y): C 173.916 173.916 173.215 0.701 RESID 182 (Y): CA 54.006 54.006 56.332 -2.326 RESID 182 (Y): CB 38.983 38.983 39.906 -0.923 RESID 182 (Y): H 7.172 7.172 7.874 -0.702 RESID 183 (P): HA 3.543 3.543 4.220 -0.677 RESID 183 (P): CA 65.350 65.350 64.583 0.767 RESID 183 (P): CB 30.310 30.310 32.354 -2.044 RESID 184 (E): N 117.726 117.726 118.887 -1.161 RESID 184 (E): HA 4.168 4.168 3.952 0.216 RESID 184 (E): C 180.893 180.893 178.054 2.839 RESID 184 (E): CA 59.139 59.139 59.912 -0.773 RESID 184 (E): CB 27.376 27.376 27.946 -0.570 RESID 184 (E): H 10.713 10.713 9.026 1.687 RESID 185 (E): N 120.258 120.258 119.937 0.321 RESID 185 (E): HA 4.636 4.636 4.214 0.422 RESID 185 (E): CA 57.698 57.698 59.360 -1.662 RESID 185 (E): CB 28.284 28.284 29.060 -0.776 RESID 185 (E): H 7.568 7.568 8.837 -1.269 RESID 186 (F): N 120.489 120.489 121.573 -1.084 RESID 186 (F): HA 4.425 4.425 4.386 0.039 RESID 186 (F): C 178.754 178.754 176.802 1.952 RESID 186 (F): CA 62.837 62.837 59.406 3.431 RESID 186 (F): CB 39.254 39.254 38.703 0.552 RESID 186 (F): H 8.083 8.083 7.843 0.240 RESID 187 (F): N 119.450 119.450 120.875 -1.425 RESID 187 (F): HA 3.517 3.517 3.834 -0.317 RESID 187 (F): C 175.051 175.051 176.652 -1.601 RESID 187 (F): CA 62.817 62.817 61.949 0.868 RESID 187 (F): CB 39.434 39.434 38.821 0.613 RESID 187 (F): H 9.290 9.290 8.083 1.207 RESID 188 (A): N 120.314 120.314 120.960 -0.646 RESID 188 (A): HA 3.347 3.347 3.587 -0.240 RESID 188 (A): C 178.270 178.270 179.303 -1.033 RESID 188 (A): CA 54.429 54.429 55.204 -0.775 RESID 188 (A): CB 15.422 15.422 17.475 -2.053 RESID 188 (A): H 7.053 7.053 8.247 -1.194 RESID 189 (E): N 117.628 117.628 119.151 -1.523 RESID 189 (E): HA 4.627 4.627 4.369 0.258 RESID 189 (E): C 179.311 179.311 178.926 0.385 RESID 189 (E): CA 58.192 58.192 58.886 -0.694 RESID 189 (E): CB 30.877 30.877 29.691 1.186 RESID 189 (E): H 8.455 8.455 8.365 0.090 RESID 190 (S): N 116.773 116.773 115.888 0.885 RESID 190 (S): HA 3.719 3.719 4.283 -0.564 RESID 190 (S): C 175.377 175.377 176.402 -1.025 RESID 190 (S): CA 63.539 63.539 61.776 1.763 RESID 190 (S): CB 61.831 61.831 62.632 -0.801 RESID 190 (S): H 8.292 8.292 8.153 0.139 RESID 191 (F): N 123.881 123.881 122.466 1.415 RESID 191 (F): HA 3.490 3.490 4.006 -0.516 RESID 191 (F): C 176.871 176.871 176.488 0.383 RESID 191 (F): CA 61.614 61.614 61.394 0.220 RESID 191 (F): CB 39.331 39.331 38.585 0.746 RESID 191 (F): H 8.204 8.204 8.380 -0.176 RESID 192 (A): N 119.956 119.956 122.449 -2.493 RESID 192 (A): HA 4.044 4.044 4.099 -0.055 RESID 192 (A): C 178.902 178.902 179.523 -0.621 RESID 192 (A): CA 55.939 55.939 55.418 0.521 RESID 192 (A): CB 17.827 17.827 17.992 -0.165 RESID 192 (A): H 7.940 7.940 8.299 -0.359 RESID 193 (Y): N 116.693 116.693 117.677 -0.984 RESID 193 (Y): HA 3.742 3.742 4.180 -0.438 RESID 193 (Y): C 178.863 178.863 178.266 0.597 RESID 193 (Y): CA 61.974 61.974 62.565 -0.591 RESID 193 (Y): CB 39.254 39.254 38.183 1.071 RESID 193 (Y): H 8.768 8.768 8.653 0.115 RESID 194 (Y): N 118.118 118.118 119.790 -1.672 RESID 194 (Y): HA 3.456 3.456 4.126 -0.670 RESID 194 (Y): C 177.842 177.842 176.001 1.841 RESID 194 (Y): CA 61.927 61.927 61.385 0.542 RESID 194 (Y): CB 38.190 38.190 38.581 -0.392 RESID 194 (Y): H 8.578 8.578 8.073 0.505 RESID 195 (Y): N 110.741 110.741 114.014 -3.273 RESID 195 (Y): HA 4.285 4.285 4.445 -0.160 RESID 195 (Y): C 176.558 176.558 176.845 -0.287 RESID 195 (Y): CA 60.578 60.578 59.584 0.994 RESID 195 (Y): CB 40.563 40.563 39.783 0.780 RESID 195 (Y): H 7.407 7.407 7.760 -0.353 RESID 196 (L): N 123.204 123.204 119.363 3.841 RESID 196 (L): HA 3.936 3.936 4.178 -0.242 RESID 196 (L): C 175.572 175.572 177.164 -1.592 RESID 196 (L): CA 60.628 60.628 56.423 4.205 RESID 196 (L): CB 39.074 39.074 42.226 -3.152 RESID 196 (L): H 8.020 8.020 8.408 -0.388 RESID 197 (N): N 108.934 108.934 111.260 -2.326 RESID 197 (N): HA 4.531 4.531 4.786 -0.255 RESID 197 (N): C 174.400 174.400 174.336 0.064 RESID 197 (N): CA 52.724 52.724 52.569 0.155 RESID 197 (N): CB 38.972 38.972 38.740 0.232 RESID 197 (N): H 7.504 7.504 7.931 -0.427 RESID 198 (Q): N 115.806 115.806 118.622 -2.816 RESID 198 (Q): HA 4.762 4.762 3.978 0.784 RESID 198 (Q): C 177.953 177.953 176.941 1.012 RESID 198 (Q): CA 58.778 58.778 59.288 -0.509 RESID 198 (Q): CB 28.809 28.809 28.366 0.443 RESID 198 (Q): H 8.529 8.529 8.706 -0.177 RESID 199 (D): N 121.708 121.708 118.852 2.856 RESID 199 (D): HA 4.433 4.433 4.446 -0.013 RESID 199 (D): C 179.572 179.572 178.248 1.324 RESID 199 (D): CA 57.520 57.520 57.623 -0.103 RESID 199 (D): CB 40.797 40.797 41.044 -0.247 RESID 199 (D): H 8.224 8.224 8.067 0.157 RESID 200 (T): N 115.219 115.219 114.771 0.448 RESID 200 (T): HA 3.934 3.934 4.204 -0.270 RESID 200 (T): CA 65.926 65.926 65.990 -0.064 RESID 200 (T): CB 69.726 69.726 68.591 1.135 RESID 200 (T): H 8.976 8.976 8.549 0.427 RESID 201 (N): N 124.674 124.674 120.973 3.701 RESID 201 (N): HA 4.007 4.007 4.431 -0.424 RESID 201 (N): C 176.632 176.632 177.627 -0.995 RESID 201 (N): CA 59.048 59.048 57.094 1.954 RESID 201 (N): CB 39.794 39.794 38.478 1.316 RESID 201 (N): H 8.195 8.195 8.421 -0.226 RESID 202 (S): N 113.621 113.621 115.644 -2.023 RESID 202 (S): HA 4.007 4.007 4.062 -0.055 RESID 202 (S): C 177.153 177.153 175.911 1.242 RESID 202 (S): CA 61.671 61.671 62.443 -0.772 RESID 202 (S): CB 62.751 62.751 62.901 -0.150 RESID 202 (S): H 8.104 8.104 8.068 0.036 RESID 203 (K): N 123.785 123.785 122.694 1.091 RESID 203 (K): HA 4.076 4.076 4.146 -0.070 RESID 203 (K): C 178.754 178.754 178.487 0.267 RESID 203 (K): CA 59.060 59.060 59.077 -0.017 RESID 203 (K): CB 31.962 31.962 32.541 -0.579 RESID 203 (K): H 8.168 8.168 8.055 0.113 RESID 204 (L): N 120.459 120.459 120.360 0.099 RESID 204 (L): HA 3.857 3.857 4.192 -0.335 RESID 204 (L): C 176.934 176.934 178.994 -2.060 RESID 204 (L): CA 58.546 58.546 57.069 1.476 RESID 204 (L): CB 41.573 41.573 40.975 0.598 RESID 204 (L): H 8.355 8.355 8.448 -0.093 RESID 205 (K): N 117.936 117.936 120.515 -2.579 RESID 205 (K): HA 3.054 3.054 3.926 -0.872 RESID 205 (K): C 177.376 177.376 179.057 -1.681 RESID 205 (K): CA 59.609 59.609 59.338 0.271 RESID 205 (K): CB 32.115 32.115 31.870 0.245 RESID 205 (K): H 7.679 7.679 8.486 -0.807 RESID 206 (S): N 108.602 108.602 114.390 -5.788 RESID 206 (S): HA 4.119 4.119 4.319 -0.200 RESID 206 (S): C 175.683 175.683 175.926 -0.243 RESID 206 (S): CA 60.173 60.173 61.046 -0.873 RESID 206 (S): CB 63.504 63.504 63.348 0.156 RESID 206 (S): H 7.323 7.323 7.753 -0.430 RESID 207 (A): N 121.983 121.983 122.320 -0.337 RESID 207 (A): HA 4.297 4.297 4.296 0.001 RESID 207 (A): C 178.381 178.381 176.525 1.856 RESID 207 (A): CA 54.467 54.467 53.964 0.503 RESID 207 (A): CB 20.438 20.438 20.201 0.237 RESID 207 (A): H 8.249 8.249 8.181 0.068 RESID 208 (C): N 113.484 113.484 115.191 -1.707 RESID 208 (C): HA 4.547 4.547 5.101 -0.554 RESID 208 (C): C 171.088 171.088 173.004 -1.916 RESID 208 (C): CA 55.009 55.009 56.317 -1.308 RESID 208 (C): CB 28.901 28.901 27.306 1.595 RESID 208 (C): H 8.628 8.628 8.428 0.200 RESID 209 (P): HA 4.338 4.338 4.439 -0.101 RESID 209 (P): CA 65.618 65.618 65.852 -0.234 RESID 209 (P): CB 32.028 32.028 32.094 -0.066 RESID 210 (Q): N 122.597 122.597 116.893 5.704 RESID 210 (Q): HA 4.242 4.242 4.250 -0.008 RESID 210 (Q): C 180.502 180.502 179.079 1.423 RESID 210 (Q): CA 59.678 59.678 58.447 1.231 RESID 210 (Q): CB 28.811 28.811 28.010 0.801 RESID 210 (Q): H 11.292 11.292 8.235 3.057 RESID 211 (T): N 125.894 125.894 118.240 7.654 RESID 211 (T): HA 3.715 3.715 4.201 -0.486 RESID 211 (T): CA 68.906 68.906 66.834 2.072 RESID 211 (T): CB 68.001 68.001 68.729 -0.728 RESID 211 (T): H 10.185 10.185 8.966 1.219 RESID 212 (Y): N 122.353 122.353 124.042 -1.689 RESID 212 (Y): HA 3.725 3.725 4.308 -0.583 RESID 212 (Y): C 177.135 177.135 177.661 -0.526 RESID 212 (Y): CA 63.414 63.414 62.095 1.319 RESID 212 (Y): CB 39.344 39.344 38.359 0.985 RESID 212 (Y): H 9.081 9.081 8.704 0.377 RESID 213 (S): N 112.623 112.623 115.667 -3.044 RESID 213 (S): HA 4.318 4.318 4.537 -0.219 RESID 213 (S): C 176.260 176.260 176.905 -0.645 RESID 213 (S): CA 61.818 61.818 60.985 0.833 RESID 213 (S): CB 62.752 62.752 63.077 -0.325 RESID 213 (S): H 8.164 8.164 8.424 -0.260 RESID 214 (F): N 123.428 123.428 122.994 0.434 RESID 214 (F): HA 4.194 4.194 4.324 -0.130 RESID 214 (F): C 178.195 178.195 176.814 1.381 RESID 214 (F): CA 61.576 61.576 61.437 0.139 RESID 214 (F): CB 39.614 39.614 39.411 0.203 RESID 214 (F): H 8.374 8.374 8.278 0.096 RESID 215 (L): N 119.958 119.958 119.611 0.347 RESID 215 (L): HA 3.683 3.683 3.707 -0.024 RESID 215 (L): C 179.981 179.981 178.532 1.449 RESID 215 (L): CA 57.697 57.697 57.935 -0.238 RESID 215 (L): CB 40.784 40.784 41.533 -0.749 RESID 215 (L): H 8.444 8.444 8.570 -0.126 RESID 216 (Q): N 121.480 121.480 118.574 2.906 RESID 216 (Q): HA 3.771 3.771 3.991 -0.220 RESID 216 (Q): C 179.051 179.051 177.593 1.458 RESID 216 (Q): CA 59.225 59.225 58.545 0.680 RESID 216 (Q): CB 29.684 29.684 28.598 1.087 RESID 216 (Q): H 8.502 8.502 8.636 -0.134 RESID 217 (N): N 116.472 116.472 117.587 -1.115 RESID 217 (N): HA 4.327 4.327 4.587 -0.260 RESID 217 (N): C 177.562 177.562 176.720 0.842 RESID 217 (N): CA 55.639 55.639 54.979 0.660 RESID 217 (N): CB 38.444 38.444 38.776 -0.332 RESID 217 (N): H 8.044 8.044 7.572 0.472 RESID 218 (L): N 121.399 121.399 119.844 1.555 RESID 218 (L): HA 3.842 3.842 4.197 -0.355 RESID 218 (L): C 177.414 177.414 177.770 -0.356 RESID 218 (L): CA 56.948 56.948 56.444 0.504 RESID 218 (L): CB 42.894 42.894 42.097 0.797 RESID 218 (L): H 7.589 7.589 7.504 0.085 RESID 219 (A): N 117.806 117.806 120.017 -2.211 RESID 219 (A): HA 3.891 3.891 4.702 -0.811 RESID 219 (A): C 176.409 176.409 176.429 -0.020 RESID 219 (A): CA 52.398 52.398 51.038 1.360 RESID 219 (A): CB 18.638 18.638 18.323 0.315 RESID 219 (A): H 6.789 6.789 7.926 -1.137 N HA C CA CB H RESID 30 (T): -3.052 -0.038 -0.174 -3.042 0.612 0.227 RESID 31 (I): 0.588 -0.145 -0.355 -0.877 -0.613 0.549 RESID 32 (Q): 1.114 -0.163 0.007 0.160 0.254 -0.104 RESID 33 (Q): -0.398 0.117 0.154 -0.155 -0.460 0.131 RESID 34 (N): 1.337 -0.137 0.560 -0.117 -1.118 -0.237 RESID 35 (K): 1.985 -0.234 0.992 0.979 -0.902 0.318 RESID 36 (D): 3.717 -0.107 1.904 0.888 -0.604 0.627 RESID 37 (T): 4.693 -0.456 0.045 1.009 -1.229 0.346 RESID 38 (L): -2.542 -0.004 0.743 0.219 0.100 0.163 RESID 39 (S): 3.182 0.302 -0.034 0.790 -0.346 0.355 RESID 40 (Q): 2.088 0.095 -1.131 -1.399 -0.235 -0.159 RESID 41 (I): 6.026 -0.133 -1.030 1.784 1.069 -0.014 RESID 42 (V): -2.266 0.187 0.485 0.287 -1.078 0.105 RESID 43 (V): 2.535 -0.254 1.164 0.684 -0.543 0.040 RESID 44 (F): -1.861 -0.290 -1.343 1.091 0.015 0.111 RESID 45 (P): ----- 0.146 ----- -0.479 -0.400 ----- RESID 46 (T): -1.262 -0.029 0.464 0.001 0.522 -0.124 RESID 47 (G): 1.472 ----- -1.003 -0.710 ----- 0.447 RESID 48 (N): ----- 0.317 ----- -0.843 0.168 ----- RESID 49 (Y): 1.994 0.207 -2.997 -0.727 0.420 -0.149 RESID 50 (D): -3.993 -0.094 -1.326 -0.112 -0.088 -0.160 RESID 51 (K): 4.465 0.268 -0.079 0.581 0.469 0.233 RESID 52 (N): -0.566 -0.182 0.801 0.575 -0.774 0.206 RESID 53 (E): 0.947 0.249 0.172 -2.016 -0.938 -0.306 RESID 54 (A): 0.475 0.028 -0.383 0.174 0.204 0.196 RESID 55 (N): -3.114 -0.005 0.258 -0.063 -0.501 0.352 RESID 56 (A): 1.671 0.069 0.279 0.290 -0.414 -0.293 RESID 57 (M): -0.655 0.038 -0.192 -0.440 1.832 -0.291 RESID 58 (V): 0.507 -0.316 -0.796 0.835 -0.330 -0.585 RESID 59 (N): -1.513 -0.354 1.074 0.165 -1.002 -0.352 RESID 60 (R): 0.104 -0.122 2.088 2.471 1.195 -0.318 RESID 61 (L): 0.216 -0.487 -0.543 1.290 0.283 0.088 RESID 62 (A): -3.816 -0.361 -2.703 -1.229 -1.177 -0.425 RESID 63 (N): 0.153 -0.066 1.041 -0.018 1.420 -0.452 RESID 64 (I): 1.095 -1.732 -1.766 0.633 -1.484 0.246 RESID 65 (D): ----- -0.492 ----- 2.392 -1.229 -3.070 RESID 66 (G): 1.920 ----- -0.205 1.168 ----- 0.431 RESID 67 (K): -1.161 0.055 1.598 0.626 -0.182 0.763 RESID 68 (Y): -2.476 -0.015 0.403 -0.709 -0.162 -0.093 RESID 69 (L): -4.339 -0.102 -0.469 -0.628 -0.035 -0.811 RESID 70 (N): 0.003 -0.138 0.554 0.446 -0.273 0.147 RESID 71 (A): -1.549 -0.098 0.984 0.219 0.803 -0.195 RESID 72 (L): 1.239 -0.069 -0.360 0.703 -0.828 -0.131 RESID 73 (K): -0.521 0.203 1.194 -0.374 -0.246 -0.280 RESID 74 (Q): 2.528 -0.154 -1.048 0.021 -0.732 0.092 RESID 75 (N): -0.488 -0.196 -1.199 0.388 1.005 -0.420 RESID 76 (N): 1.326 0.031 -0.814 0.239 -0.072 0.190 RESID 77 (L): -2.544 -0.031 -0.067 0.808 1.800 -0.272 RESID 78 (K): -1.094 0.854 ----- -1.872 0.194 0.249 RESID 79 (I): 0.812 -0.109 -0.643 1.548 2.722 -0.362 RESID 80 (K): -1.519 -0.195 -0.153 0.611 0.181 -0.227 RESID 81 (L): -2.686 -0.186 -0.326 -1.091 -1.918 -0.204 RESID 82 (L): 1.584 -0.071 2.165 -1.027 -1.716 0.155 RESID 83 (S): 0.485 0.133 0.022 0.205 0.167 0.521 RESID 84 (G): 2.998 ----- -1.537 -0.117 ----- -0.358 RESID 85 (K): -4.047 -0.645 1.059 0.358 0.405 -0.467 RESID 86 (L): 0.965 -0.508 -0.608 0.450 0.502 0.779 RESID 87 (T): -8.831 -0.799 -1.670 -2.577 -0.662 -1.664 RESID 88 (D): -3.068 -0.087 0.968 -0.469 0.108 -0.620 RESID 89 (E): -0.991 -0.321 0.405 -0.233 -0.225 -0.490 RESID 90 (K): 0.708 -0.043 1.222 0.069 -0.181 0.037 RESID 91 (E): 0.443 -0.152 -0.885 1.540 -1.200 1.645 RESID 92 (Y): -1.281 -0.225 -1.319 -0.045 -0.377 -0.233 RESID 93 (A): 0.410 -0.194 2.482 0.693 -0.602 -0.419 RESID 94 (Y): 1.817 -0.221 -0.010 2.865 -1.423 0.054 RESID 95 (L): 1.994 -0.313 0.306 0.288 -0.775 -0.630 RESID 96 (K): 1.189 -0.133 1.063 -0.337 0.078 -0.474 RESID 97 (G): 9.371 ----- -1.156 1.645 ----- 1.368 RESID 98 (V): 4.929 -0.045 -0.716 -0.044 -0.626 0.840 RESID 99 (V): 5.337 -0.181 -0.628 1.581 0.118 0.473 RESID 100 (P): ----- -0.262 ----- 0.351 -0.218 ----- RESID 101 (K): 1.838 0.303 -0.401 -0.100 -0.399 -0.118 RESID 102 (G): 2.837 ----- 0.209 -0.441 ----- 0.242 RESID 103 (W): 0.105 -0.030 0.384 0.007 -1.480 0.453 RESID 104 (E): 5.876 -0.248 0.782 2.613 -2.167 1.793 RESID 105 (G): ----- ----- ----- -0.224 ----- ----- RESID 106 (T): -7.870 -0.325 0.488 1.608 2.574 0.141 RESID 107 (G): 0.457 ----- -1.400 -0.365 ----- 0.116 RESID 108 (K): -2.711 0.355 -0.143 -1.575 2.202 0.033 RESID 109 (T): -1.882 -0.069 0.850 -0.071 0.869 0.663 RESID 110 (W): -1.810 -0.205 -1.323 0.180 0.669 0.144 RESID 111 (D): -3.820 -0.182 ----- -0.184 1.003 -0.618 RESID 112 (D): -4.434 -0.489 0.606 0.576 0.851 -0.266 RESID 113 (V): 3.025 -0.048 1.018 -0.433 -0.883 0.082 RESID 114 (P): ----- -0.722 ----- 0.065 -0.727 ----- RESID 115 (G): 1.203 ----- ----- 0.965 ----- -0.717 RESID 116 (L): 6.267 -0.512 ----- 1.536 1.647 0.101 RESID 117 (G): 6.088 ----- ----- 1.205 ----- -0.140 RESID 118 (G): 0.888 ----- ----- 0.809 ----- -0.959 RESID 119 (S): 2.879 ----- ----- 1.312 -0.004 0.298 RESID 120 (T): 0.589 -0.025 ----- -0.740 -0.168 0.239 RESID 121 (V): 3.833 0.202 ----- 1.285 1.299 0.058 RESID 122 (A): 3.718 -0.193 ----- 0.872 -1.005 0.224 RESID 123 (L): -2.754 -0.096 0.439 -1.747 0.053 -0.182 RESID 124 (R): -5.029 -0.469 -1.067 4.103 1.194 -0.158 RESID 125 (I): -0.520 0.167 0.911 0.426 1.187 0.041 RESID 126 (G): 1.980 ----- 1.167 -0.644 ----- 0.241 RESID 127 (F): 1.275 -0.051 -2.488 1.312 -0.966 0.337 RESID 128 (S): -0.239 -0.127 ----- 5.311 -0.868 0.347 RESID 129 (N): -0.012 0.220 -1.072 -0.927 1.094 -0.874 RESID 130 (K): 3.339 -0.462 1.042 0.951 1.099 -0.389 RESID 131 (G): 6.363 ----- 0.955 -1.240 ----- -0.507 RESID 132 (K): 1.019 0.452 -1.743 -1.461 -1.519 0.675 RESID 133 (G): -3.178 ----- 0.034 -0.407 ----- -0.589 RESID 134 (H): -0.049 -0.232 0.358 0.698 1.435 -0.089 RESID 135 (D): 2.142 0.301 ----- -0.305 1.007 0.372 RESID 136 (A): 9.451 0.346 ----- -0.380 1.981 3.797 RESID 137 (I): 1.094 -0.028 ----- -1.374 0.035 2.102 RESID 138 (N): -2.525 -0.070 -0.777 1.995 2.863 -1.047 RESID 139 (L): 1.862 -0.820 ----- 1.005 2.082 0.605 RESID 140 (E): -2.625 0.077 ----- -1.335 0.106 1.860 RESID 141 (L): 3.986 -0.008 -1.085 1.381 0.208 0.981 RESID 142 (H): -3.295 -0.168 ----- -0.462 -1.239 -0.917 RESID 143 (E): -3.853 0.083 ----- -0.243 -0.172 0.317 RESID 144 (T): -1.709 -0.269 ----- 1.217 -1.755 -0.373 RESID 145 (A): 0.285 -0.912 0.322 0.658 1.981 -0.794 RESID 146 (H): -3.269 0.372 ----- -1.448 -0.957 -1.111 RESID 147 (A): -0.086 0.506 ----- -0.347 -0.435 -0.533 RESID 148 (I): -0.331 -0.155 ----- 0.256 0.411 0.060 RESID 149 (D): -0.892 0.145 -1.369 -0.676 1.354 0.283 RESID 150 (H): -4.255 -0.017 -1.434 0.124 -0.895 0.120 RESID 151 (I): -3.157 -0.524 0.011 -0.798 -1.427 0.560 RESID 152 (V): -2.072 -0.014 0.274 -1.048 -0.688 -0.283 RESID 153 (L): -2.535 0.202 0.386 -1.205 0.154 -0.449 RESID 154 (N): -0.724 -0.019 -0.228 0.312 1.116 -0.916 RESID 155 (D): -0.249 -0.186 0.344 0.229 -1.604 0.779 RESID 156 (I): 4.562 0.507 1.536 0.252 -0.201 -1.470 RESID 157 (S): 9.363 0.058 1.786 0.199 -1.497 0.893 RESID 158 (K): -3.118 0.216 0.027 -2.366 -0.041 -0.347 RESID 159 (S): 0.637 -0.099 -0.612 1.321 1.910 0.074 RESID 160 (A): -5.220 0.005 ----- 0.094 -0.774 0.020 RESID 161 (Q): -1.330 0.007 0.331 0.778 0.049 0.183 RESID 162 (F): -2.594 0.109 0.280 0.139 0.251 0.010 RESID 163 (K): 0.749 -0.362 -0.197 0.904 -0.746 1.026 RESID 164 (Q): -2.006 -0.028 -0.205 -0.499 -0.000 -0.327 RESID 165 (I): 1.749 -0.404 0.121 0.843 -0.052 -0.474 RESID 166 (F): -0.203 -0.429 0.228 -0.314 0.639 0.146 RESID 167 (A): 1.075 -0.188 0.159 0.095 -0.219 0.127 RESID 168 (K): -2.600 -0.003 0.080 -0.676 0.441 -0.746 RESID 169 (E): -0.987 -0.053 -2.030 -0.241 0.892 -0.039 RESID 170 (G): -2.308 ----- -2.357 -0.720 ----- 0.195 RESID 171 (R): -5.757 0.142 0.791 -2.500 -1.083 -0.512 RESID 172 (S): 0.895 0.024 -2.953 0.071 1.059 0.717 RESID 173 (L): 0.091 0.397 -0.009 -3.581 0.284 1.269 RESID 174 (G): 3.055 ----- -1.964 -1.083 ----- -0.459 RESID 175 (N): -1.587 -0.366 ----- 1.813 0.253 0.154 RESID 176 (V): -4.858 -0.312 0.021 1.175 0.130 0.559 RESID 177 (N): -0.127 0.040 -2.840 -1.623 -0.310 0.111 RESID 178 (Y): 1.231 0.143 ----- 0.332 1.565 -0.170 RESID 179 (L): 1.966 -0.716 ----- 1.407 -0.272 -0.027 RESID 180 (G): -11.968 ----- ----- 0.404 ----- -1.396 RESID 181 (V): -3.153 -0.074 0.061 0.020 0.309 -0.614 RESID 182 (Y): 3.041 0.208 0.701 -2.326 -0.923 -0.702 RESID 183 (P): ----- -0.677 ----- 0.767 -2.044 ----- RESID 184 (E): -1.161 0.216 2.839 -0.773 -0.570 1.687 RESID 185 (E): 0.321 0.422 ----- -1.662 -0.776 -1.269 RESID 186 (F): -1.084 0.039 1.952 3.431 0.552 0.240 RESID 187 (F): -1.425 -0.317 -1.601 0.868 0.613 1.207 RESID 188 (A): -0.646 -0.240 -1.033 -0.775 -2.053 -1.194 RESID 189 (E): -1.523 0.258 0.385 -0.694 1.186 0.090 RESID 190 (S): 0.885 -0.564 -1.025 1.763 -0.801 0.139 RESID 191 (F): 1.415 -0.516 0.383 0.220 0.746 -0.176 RESID 192 (A): -2.493 -0.055 -0.621 0.521 -0.165 -0.359 RESID 193 (Y): -0.984 -0.438 0.597 -0.591 1.071 0.115 RESID 194 (Y): -1.672 -0.670 1.841 0.542 -0.392 0.505 RESID 195 (Y): -3.273 -0.160 -0.287 0.994 0.780 -0.353 RESID 196 (L): 3.841 -0.242 -1.592 4.205 -3.152 -0.388 RESID 197 (N): -2.326 -0.255 0.064 0.155 0.232 -0.427 RESID 198 (Q): -2.816 0.784 1.012 -0.509 0.443 -0.177 RESID 199 (D): 2.856 -0.013 1.324 -0.103 -0.247 0.157 RESID 200 (T): 0.448 -0.270 ----- -0.064 1.135 0.427 RESID 201 (N): 3.701 -0.424 -0.995 1.954 1.316 -0.226 RESID 202 (S): -2.023 -0.055 1.242 -0.772 -0.150 0.036 RESID 203 (K): 1.091 -0.070 0.267 -0.017 -0.579 0.113 RESID 204 (L): 0.099 -0.335 -2.060 1.476 0.598 -0.093 RESID 205 (K): -2.579 -0.872 -1.681 0.271 0.245 -0.807 RESID 206 (S): -5.788 -0.200 -0.243 -0.873 0.156 -0.430 RESID 207 (A): -0.337 0.001 1.856 0.503 0.237 0.068 RESID 208 (C): -1.707 -0.554 -1.916 -1.308 1.595 0.200 RESID 209 (P): ----- -0.101 ----- -0.234 -0.066 ----- RESID 210 (Q): 5.704 -0.008 1.423 1.231 0.801 3.057 RESID 211 (T): 7.654 -0.486 ----- 2.072 -0.728 1.219 RESID 212 (Y): -1.689 -0.583 -0.526 1.319 0.985 0.377 RESID 213 (S): -3.044 -0.219 -0.645 0.833 -0.325 -0.260 RESID 214 (F): 0.434 -0.130 1.381 0.139 0.203 0.096 RESID 215 (L): 0.347 -0.024 1.449 -0.238 -0.749 -0.126 RESID 216 (Q): 2.906 -0.220 1.458 0.680 1.087 -0.134 RESID 217 (N): -1.115 -0.260 0.842 0.660 -0.332 0.472 RESID 218 (L): 1.555 -0.355 -0.356 0.504 0.797 0.085 RESID 219 (A): -2.211 -0.811 -0.020 1.360 0.315 -1.137 DATA CS_STAT_INFO N RMS: 3.131 ppm Count: 183 Average Difference: 0.021 +/- 3.139 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 205 Average Difference: 0.089 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 153 Average Difference: 0.053 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 191 Average Difference: -0.183 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 175 Average Difference: -0.023 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 184 Average Difference: -0.026 +/- 0.731 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 119.095 -2.709 RESID 29 (T): HA 4.221 4.221 4.201 0.020 RESID 29 (T): C 176.111 176.111 176.222 -0.111 RESID 29 (T): CA 64.034 64.034 65.068 -1.034 RESID 29 (T): CB 68.958 68.958 68.672 0.286 RESID 29 (T): H 8.428 8.428 8.114 0.314 RESID 30 (T): N 116.312 116.312 118.179 -1.867 RESID 30 (T): HA 4.111 4.111 3.991 0.120 RESID 30 (T): C 175.925 175.925 176.106 -0.181 RESID 30 (T): CA 64.324 64.324 67.706 -3.382 RESID 30 (T): CB 69.180 69.180 68.409 0.771 RESID 30 (T): H 8.171 8.171 7.949 0.222 RESID 31 (I): N 121.502 121.502 120.519 0.983 RESID 31 (I): HA 3.796 3.796 4.075 -0.279 RESID 31 (I): C 177.823 177.823 178.318 -0.495 RESID 31 (I): CA 64.297 64.297 62.288 2.009 RESID 31 (I): CB 37.118 37.118 36.349 0.769 RESID 31 (I): H 7.928 7.928 7.815 0.113 RESID 32 (Q): N 119.789 119.789 119.385 0.404 RESID 32 (Q): HA 3.868 3.868 4.025 -0.157 RESID 32 (Q): C 178.493 178.493 178.970 -0.477 RESID 32 (Q): CA 59.085 59.085 59.237 -0.152 RESID 32 (Q): CB 28.306 28.306 28.073 0.233 RESID 32 (Q): H 8.089 8.089 7.801 0.288 RESID 33 (Q): N 119.307 119.307 119.926 -0.619 RESID 33 (Q): HA 4.114 4.114 3.985 0.129 RESID 33 (Q): C 178.697 178.697 178.611 0.086 RESID 33 (Q): CA 58.895 58.895 59.111 -0.216 RESID 33 (Q): CB 28.105 28.105 28.528 -0.423 RESID 33 (Q): H 8.137 8.137 8.274 -0.137 RESID 34 (N): N 119.981 119.981 118.650 1.331 RESID 34 (N): HA 4.362 4.362 4.497 -0.135 RESID 34 (N): C 178.325 178.325 177.601 0.724 RESID 34 (N): CA 55.425 55.425 55.773 -0.348 RESID 34 (N): CB 36.977 36.977 38.139 -1.162 RESID 34 (N): H 8.415 8.415 8.145 0.270 RESID 35 (K): N 121.518 121.518 120.357 1.161 RESID 35 (K): HA 3.832 3.832 4.047 -0.215 RESID 35 (K): C 179.349 179.349 178.404 0.945 RESID 35 (K): CA 60.893 60.893 59.804 1.089 RESID 35 (K): CB 31.599 31.599 32.497 -0.898 RESID 35 (K): H 8.702 8.702 8.471 0.231 RESID 36 (D): N 122.322 122.322 118.134 4.188 RESID 36 (D): HA 4.446 4.446 4.510 -0.064 RESID 36 (D): C 180.130 180.130 177.926 2.204 RESID 36 (D): CA 57.748 57.748 56.889 0.859 RESID 36 (D): CB 39.817 39.817 40.834 -1.017 RESID 36 (D): H 8.175 8.175 8.109 0.066 RESID 37 (T): N 121.354 121.354 115.617 5.737 RESID 37 (T): HA 3.843 3.843 4.196 -0.353 RESID 37 (T): C 176.949 176.949 176.806 0.143 RESID 37 (T): CA 67.086 67.086 66.006 1.080 RESID 37 (T): CB 67.656 67.656 69.044 -1.388 RESID 37 (T): H 8.507 8.507 7.660 0.847 RESID 38 (L): N 119.940 119.940 123.052 -3.112 RESID 38 (L): HA 3.948 3.948 3.908 0.040 RESID 38 (L): C 178.790 178.790 178.407 0.383 RESID 38 (L): CA 58.147 58.147 58.186 -0.039 RESID 38 (L): CB 41.414 41.414 41.340 0.075 RESID 38 (L): H 8.688 8.688 8.437 0.251 RESID 39 (S): N 116.718 116.718 114.288 2.430 RESID 39 (S): HA 4.404 4.404 4.220 0.184 RESID 39 (S): C 175.739 175.739 176.227 -0.488 RESID 39 (S): CA 61.659 61.659 61.110 0.549 RESID 39 (S): CB 62.751 62.751 63.091 -0.340 RESID 39 (S): H 8.220 8.220 8.453 -0.233 RESID 40 (Q): N 118.085 118.085 117.295 0.790 RESID 40 (Q): HA 4.420 4.420 4.207 0.213 RESID 40 (Q): C 175.776 175.776 177.274 -1.498 RESID 40 (Q): CA 55.942 55.942 57.656 -1.714 RESID 40 (Q): CB 29.351 29.351 29.599 -0.248 RESID 40 (Q): H 7.492 7.492 7.775 -0.283 RESID 41 (I): N 115.794 115.794 108.576 7.218 RESID 41 (I): HA 4.332 4.332 4.464 -0.132 RESID 41 (I): C 174.455 174.455 175.513 -1.058 RESID 41 (I): CA 62.334 62.334 60.413 1.921 RESID 41 (I): CB 41.413 41.413 40.485 0.928 RESID 41 (I): H 7.520 7.520 7.648 -0.128 RESID 42 (V): N 120.293 120.293 123.164 -2.871 RESID 42 (V): HA 4.476 4.476 4.449 0.027 RESID 42 (V): C 175.683 175.683 175.097 0.586 RESID 42 (V): CA 62.351 62.351 62.020 0.331 RESID 42 (V): CB 31.716 31.716 32.543 -0.827 RESID 42 (V): H 8.052 8.052 7.888 0.164 RESID 43 (V): N 129.863 129.863 125.246 4.617 RESID 43 (V): HA 4.146 4.146 4.338 -0.192 RESID 43 (V): C 174.995 174.995 173.299 1.696 RESID 43 (V): CA 61.044 61.044 60.273 0.771 RESID 43 (V): CB 33.869 33.869 35.989 -2.120 RESID 43 (V): H 8.865 8.865 8.469 0.396 RESID 44 (F): N 126.292 126.292 124.500 1.792 RESID 44 (F): HA 4.420 4.420 5.109 -0.689 RESID 44 (F): C 173.376 173.376 174.164 -0.788 RESID 44 (F): CA 56.797 56.797 54.586 2.212 RESID 44 (F): CB 37.723 37.723 38.837 -1.114 RESID 44 (F): H 8.624 8.624 8.338 0.286 RESID 45 (P): HA 4.592 4.592 4.481 0.111 RESID 45 (P): CA 62.577 62.577 62.934 -0.357 RESID 45 (P): CB 31.511 31.511 32.044 -0.533 RESID 46 (T): N 110.574 110.574 114.143 -3.569 RESID 46 (T): HA 4.366 4.366 4.389 -0.023 RESID 46 (T): C 175.620 175.620 176.046 -0.426 RESID 46 (T): CA 62.019 62.019 63.208 -1.189 RESID 46 (T): CB 69.784 69.784 69.297 0.486 RESID 46 (T): H 8.258 8.258 8.511 -0.253 RESID 47 (G): N 110.375 110.375 111.199 -0.824 RESID 47 (G): C 173.358 173.358 173.965 -0.607 RESID 47 (G): CA 44.476 44.476 44.409 0.067 RESID 47 (G): H 8.077 8.077 8.175 -0.098 RESID 48 (N): HA 4.680 4.680 4.849 -0.169 RESID 48 (N): CA 53.740 53.740 53.893 -0.153 RESID 48 (N): CB 38.528 38.528 38.881 -0.353 RESID 49 (Y): N 118.289 118.289 117.901 0.388 RESID 49 (Y): HA 4.698 4.698 4.760 -0.062 RESID 49 (Y): C 172.874 172.874 174.153 -1.279 RESID 49 (Y): CA 55.897 55.897 56.372 -0.475 RESID 49 (Y): CB 39.307 39.307 40.331 -1.024 RESID 49 (Y): H 7.747 7.747 8.010 -0.263 RESID 50 (D): N 118.670 118.670 123.031 -4.361 RESID 50 (D): HA 4.497 4.497 4.798 -0.301 RESID 50 (D): C 175.479 175.479 176.750 -1.271 RESID 50 (D): CA 53.106 53.106 53.990 -0.884 RESID 50 (D): CB 39.654 39.654 41.017 -1.363 RESID 50 (D): H 8.869 8.869 8.984 -0.115 RESID 51 (K): N 128.533 128.533 123.342 5.191 RESID 51 (K): HA 3.870 3.870 4.085 -0.215 RESID 51 (K): C 178.623 178.623 177.522 1.101 RESID 51 (K): CA 59.363 59.363 58.985 0.378 RESID 51 (K): CB 32.232 32.232 32.163 0.069 RESID 51 (K): H 7.997 7.997 8.348 -0.351 RESID 52 (N): N 117.129 117.129 117.325 -0.196 RESID 52 (N): HA 4.441 4.441 4.544 -0.103 RESID 52 (N): C 178.325 178.325 177.513 0.812 RESID 52 (N): CA 56.257 56.257 55.840 0.417 RESID 52 (N): CB 37.753 37.753 37.599 0.153 RESID 52 (N): H 8.194 8.194 8.523 -0.329 RESID 53 (E): N 123.137 123.137 120.936 2.201 RESID 53 (E): HA 4.392 4.392 4.176 0.216 RESID 53 (E): C 178.437 178.437 178.268 0.169 RESID 53 (E): CA 57.385 57.385 59.200 -1.815 RESID 53 (E): CB 28.631 28.631 29.505 -0.874 RESID 53 (E): H 8.005 8.005 7.730 0.275 RESID 54 (A): N 121.708 121.708 121.877 -0.169 RESID 54 (A): HA 4.164 4.164 4.212 -0.048 RESID 54 (A): C 179.080 179.080 179.587 -0.507 RESID 54 (A): CA 55.653 55.653 55.126 0.527 RESID 54 (A): CB 18.717 18.717 18.801 -0.084 RESID 54 (A): H 8.428 8.428 7.957 0.471 RESID 55 (N): N 114.227 114.227 117.221 -2.994 RESID 55 (N): HA 4.483 4.483 4.557 -0.074 RESID 55 (N): C 177.637 177.637 177.209 0.428 RESID 55 (N): CA 55.932 55.932 55.938 -0.006 RESID 55 (N): CB 37.830 37.830 38.378 -0.548 RESID 55 (N): H 8.259 8.259 8.199 0.060 RESID 56 (A): N 124.291 124.291 122.537 1.754 RESID 56 (A): HA 4.142 4.142 4.149 -0.007 RESID 56 (A): C 180.223 180.223 179.944 0.279 RESID 56 (A): CA 55.383 55.383 54.901 0.482 RESID 56 (A): CB 17.921 17.921 18.296 -0.375 RESID 56 (A): H 7.923 7.923 7.611 0.312 RESID 57 (M): N 117.868 117.868 118.963 -1.095 RESID 57 (M): HA 4.149 4.149 4.099 0.050 RESID 57 (M): C 178.623 178.623 178.739 -0.116 RESID 57 (M): CA 59.273 59.273 59.685 -0.412 RESID 57 (M): CB 34.742 34.742 32.841 1.901 RESID 57 (M): H 7.947 7.947 8.141 -0.194 RESID 58 (V): N 118.931 118.931 118.859 0.072 RESID 58 (V): HA 3.387 3.387 3.614 -0.227 RESID 58 (V): C 177.265 177.265 178.053 -0.788 RESID 58 (V): CA 67.555 67.555 67.179 0.376 RESID 58 (V): CB 31.151 31.151 31.517 -0.366 RESID 58 (V): H 7.757 7.757 8.298 -0.541 RESID 59 (N): N 117.092 117.092 118.160 -1.068 RESID 59 (N): HA 4.215 4.215 4.468 -0.253 RESID 59 (N): C 178.139 178.139 177.124 1.015 RESID 59 (N): CA 56.197 56.197 56.375 -0.178 RESID 59 (N): CB 37.813 37.813 38.752 -0.939 RESID 59 (N): H 8.290 8.290 8.628 -0.338 RESID 60 (R): N 119.679 119.679 119.841 -0.162 RESID 60 (R): HA 4.103 4.103 4.185 -0.082 RESID 60 (R): C 179.734 179.734 177.710 2.024 RESID 60 (R): CA 60.789 60.789 58.497 2.292 RESID 60 (R): CB 30.898 30.898 29.819 1.079 RESID 60 (R): H 7.739 7.739 8.004 -0.265 RESID 61 (L): N 119.644 119.644 119.088 0.556 RESID 61 (L): HA 3.842 3.842 4.297 -0.455 RESID 61 (L): C 177.786 177.786 177.586 0.200 RESID 61 (L): CA 57.799 57.799 56.407 1.392 RESID 61 (L): CB 42.585 42.585 42.250 0.335 RESID 61 (L): H 8.027 8.027 7.892 0.135 RESID 62 (A): N 117.508 117.508 120.422 -2.914 RESID 62 (A): HA 3.775 3.775 4.116 -0.341 RESID 62 (A): C 175.981 175.981 179.196 -3.215 RESID 62 (A): CA 53.466 53.466 54.103 -0.637 RESID 62 (A): CB 17.557 17.557 18.746 -1.189 RESID 62 (A): H 7.817 7.817 7.934 -0.117 RESID 63 (N): N 114.803 114.803 116.757 -1.954 RESID 63 (N): HA 4.596 4.596 4.762 -0.166 RESID 63 (N): C 177.060 177.060 174.101 2.959 RESID 63 (N): CA 53.748 53.748 53.988 -0.240 RESID 63 (N): CB 39.344 39.344 37.795 1.549 RESID 63 (N): H 7.384 7.384 7.765 -0.381 RESID 64 (I): N 119.980 119.980 118.949 1.031 RESID 64 (I): HA 2.389 2.389 4.294 -1.905 RESID 64 (I): C 173.581 173.581 175.311 -1.730 RESID 64 (I): CA 63.025 63.025 61.014 2.011 RESID 64 (I): CB 37.345 37.345 39.593 -2.248 RESID 64 (I): H 7.580 7.580 7.637 -0.057 RESID 65 (D): HA 4.267 4.267 4.768 -0.501 RESID 65 (D): CA 56.260 56.260 53.760 2.500 RESID 65 (D): CB 43.035 43.035 43.918 -0.883 RESID 65 (D): H 5.020 5.020 8.226 -3.206 RESID 66 (G): N 113.164 113.164 110.980 2.184 RESID 66 (G): C 175.423 175.423 175.557 -0.134 RESID 66 (G): CA 48.067 48.067 47.172 0.895 RESID 66 (G): H 9.138 9.138 8.797 0.341 RESID 67 (K): N 120.670 120.670 122.220 -1.550 RESID 67 (K): HA 3.974 3.974 3.846 0.128 RESID 67 (K): C 180.391 180.391 178.714 1.677 RESID 67 (K): CA 59.498 59.498 59.085 0.413 RESID 67 (K): CB 31.691 31.691 31.828 -0.137 RESID 67 (K): H 9.108 9.108 8.630 0.478 RESID 68 (Y): N 116.278 116.278 118.488 -2.210 RESID 68 (Y): HA 4.422 4.422 4.393 0.029 RESID 68 (Y): C 178.288 178.288 178.091 0.197 RESID 68 (Y): CA 58.553 58.553 60.309 -1.756 RESID 68 (Y): CB 38.083 38.083 38.292 -0.209 RESID 68 (Y): H 7.214 7.214 7.340 -0.126 RESID 69 (L): N 116.701 116.701 120.727 -4.026 RESID 69 (L): HA 3.806 3.806 3.937 -0.131 RESID 69 (L): C 178.344 178.344 178.892 -0.548 RESID 69 (L): CA 58.003 58.003 58.108 -0.104 RESID 69 (L): CB 41.414 41.414 41.371 0.043 RESID 69 (L): H 7.111 7.111 7.814 -0.703 RESID 70 (N): N 116.788 116.788 117.079 -0.291 RESID 70 (N): HA 4.221 4.221 4.299 -0.078 RESID 70 (N): C 177.432 177.432 176.768 0.664 RESID 70 (N): CA 56.482 56.482 56.534 -0.052 RESID 70 (N): CB 37.925 37.925 38.797 -0.872 RESID 70 (N): H 8.900 8.900 8.681 0.219 RESID 71 (A): N 121.526 121.526 123.480 -1.954 RESID 71 (A): HA 4.234 4.234 4.080 0.154 RESID 71 (A): C 180.837 180.837 179.936 0.901 RESID 71 (A): CA 54.952 54.952 55.062 -0.110 RESID 71 (A): CB 19.362 19.362 18.346 1.016 RESID 71 (A): H 7.214 7.214 7.449 -0.235 RESID 72 (L): N 120.223 120.223 118.669 1.554 RESID 72 (L): HA 3.786 3.786 3.848 -0.062 RESID 72 (L): C 178.474 178.474 178.857 -0.383 RESID 72 (L): CA 58.426 58.426 57.741 0.685 RESID 72 (L): CB 40.610 40.610 41.422 -0.812 RESID 72 (L): H 8.165 8.165 8.205 -0.040 RESID 73 (K): N 119.642 119.642 119.952 -0.310 RESID 73 (K): HA 4.067 4.067 3.955 0.112 RESID 73 (K): C 180.651 180.651 179.711 0.940 RESID 73 (K): CA 59.408 59.408 59.282 0.126 RESID 73 (K): CB 32.025 32.025 32.118 -0.093 RESID 73 (K): H 7.828 7.828 8.050 -0.222 RESID 74 (Q): N 120.131 120.131 117.009 3.122 RESID 74 (Q): HA 3.999 3.999 4.229 -0.230 RESID 74 (Q): C 176.688 176.688 177.675 -0.987 RESID 74 (Q): CA 58.477 58.477 57.285 1.192 RESID 74 (Q): CB 28.201 28.201 28.311 -0.110 RESID 74 (Q): H 8.422 8.422 8.291 0.131 RESID 75 (N): N 114.522 114.522 116.870 -2.348 RESID 75 (N): HA 4.568 4.568 4.684 -0.116 RESID 75 (N): C 173.190 173.190 174.625 -1.435 RESID 75 (N): CA 54.040 54.040 53.793 0.247 RESID 75 (N): CB 39.974 39.974 38.805 1.169 RESID 75 (N): H 7.323 7.323 7.668 -0.345 RESID 76 (N): N 115.310 115.310 115.473 -0.163 RESID 76 (N): HA 4.378 4.378 4.326 0.052 RESID 76 (N): C 173.469 173.469 174.000 -0.531 RESID 76 (N): CA 54.302 54.302 53.939 0.363 RESID 76 (N): CB 36.823 36.823 36.382 0.441 RESID 76 (N): H 8.114 8.114 7.856 0.258 RESID 77 (L): N 120.098 120.098 120.705 -0.607 RESID 77 (L): HA 4.237 4.237 4.452 -0.215 RESID 77 (L): C 175.721 175.721 175.697 0.024 RESID 77 (L): CA 55.099 55.099 54.493 0.606 RESID 77 (L): CB 42.045 42.045 42.897 -0.852 RESID 77 (L): H 7.592 7.592 7.525 0.067 RESID 78 (K): N 122.536 122.536 124.919 -2.383 RESID 78 (K): HA 5.144 5.144 4.502 0.642 RESID 78 (K): CA 52.881 52.881 54.744 -1.863 RESID 78 (K): CB 33.427 33.427 33.858 -0.431 RESID 78 (K): H 8.044 8.044 8.285 -0.241 RESID 79 (I): N 122.630 122.630 121.978 0.652 RESID 79 (I): HA 4.228 4.228 4.287 -0.059 RESID 79 (I): C 174.139 174.139 174.878 -0.739 RESID 79 (I): CA 60.255 60.255 58.581 1.674 RESID 79 (I): CB 39.561 39.561 37.003 2.558 RESID 79 (I): H 8.163 8.163 8.370 -0.207 RESID 80 (K): N 127.357 127.357 128.569 -1.212 RESID 80 (K): HA 4.471 4.471 4.633 -0.162 RESID 80 (K): C 174.530 174.530 174.716 -0.186 RESID 80 (K): CA 55.821 55.821 55.102 0.719 RESID 80 (K): CB 33.978 33.978 34.048 -0.070 RESID 80 (K): H 8.610 8.610 8.634 -0.024 RESID 81 (L): N 124.666 124.666 126.882 -2.216 RESID 81 (L): HA 5.037 5.037 5.074 -0.037 RESID 81 (L): C 175.944 175.944 175.808 0.136 RESID 81 (L): CA 53.106 53.106 54.253 -1.147 RESID 81 (L): CB 41.533 41.533 43.025 -1.492 RESID 81 (L): H 8.209 8.209 8.523 -0.314 RESID 82 (L): N 120.621 120.621 118.664 1.957 RESID 82 (L): HA 4.715 4.715 4.847 -0.132 RESID 82 (L): C 177.786 177.786 175.680 2.106 RESID 82 (L): CA 53.241 53.241 54.555 -1.314 RESID 82 (L): CB 43.935 43.935 45.172 -1.237 RESID 82 (L): H 9.014 9.014 8.940 0.074 RESID 83 (S): N 115.904 115.904 116.401 -0.497 RESID 83 (S): HA 4.679 4.679 4.730 -0.051 RESID 83 (S): C 174.827 174.827 175.899 -1.072 RESID 83 (S): CA 57.899 57.899 59.146 -1.247 RESID 83 (S): CB 64.191 64.191 64.668 -0.477 RESID 83 (S): H 9.197 9.197 8.887 0.310 RESID 84 (G): N 112.888 112.888 110.497 2.391 RESID 84 (G): C 171.888 171.888 173.471 -1.583 RESID 84 (G): CA 44.193 44.193 44.015 0.178 RESID 84 (G): H 7.442 7.442 8.062 -0.620 RESID 85 (K): N 115.351 115.351 119.498 -4.147 RESID 85 (K): HA 3.856 3.856 4.251 -0.395 RESID 85 (K): C 179.758 179.758 178.404 1.354 RESID 85 (K): CA 56.482 56.482 55.643 0.839 RESID 85 (K): CB 33.762 33.762 32.977 0.785 RESID 85 (K): H 8.114 8.114 8.303 -0.189 RESID 86 (L): N 124.335 124.335 124.204 0.131 RESID 86 (L): HA 3.626 3.626 4.182 -0.556 RESID 86 (L): C 177.488 177.488 177.821 -0.333 RESID 86 (L): CA 58.958 58.958 58.363 0.595 RESID 86 (L): CB 42.734 42.734 42.220 0.514 RESID 86 (L): H 9.287 9.287 8.302 0.985 RESID 87 (T): N 97.035 97.035 108.305 -11.270 RESID 87 (T): HA 3.598 3.598 4.390 -0.792 RESID 87 (T): C 173.748 173.748 175.533 -1.785 RESID 87 (T): CA 61.061 61.061 63.908 -2.847 RESID 87 (T): CB 67.683 67.683 67.893 -0.210 RESID 87 (T): H 6.446 6.446 8.070 -1.624 RESID 88 (D): N 117.919 117.919 120.854 -2.935 RESID 88 (D): HA 4.592 4.592 4.731 -0.139 RESID 88 (D): C 177.302 177.302 176.334 0.968 RESID 88 (D): CA 54.900 54.900 54.942 -0.042 RESID 88 (D): CB 40.967 40.967 40.968 -0.001 RESID 88 (D): H 7.095 7.095 7.566 -0.471 RESID 89 (E): N 119.162 119.162 120.391 -1.229 RESID 89 (E): HA 4.219 4.219 4.382 -0.163 RESID 89 (E): C 177.823 177.823 177.290 0.533 RESID 89 (E): CA 54.778 54.778 55.437 -0.659 RESID 89 (E): CB 30.067 30.067 30.086 -0.019 RESID 89 (E): H 7.323 7.323 7.800 -0.477 RESID 90 (K): N 124.490 124.490 125.783 -1.293 RESID 90 (K): HA 3.852 3.852 3.959 -0.107 RESID 90 (K): C 178.958 178.958 177.852 1.106 RESID 90 (K): CA 59.858 59.858 59.399 0.459 RESID 90 (K): CB 32.052 32.052 32.391 -0.339 RESID 90 (K): H 8.730 8.730 8.712 0.018 RESID 91 (E): N 117.474 117.474 118.032 -0.558 RESID 91 (E): HA 3.956 3.956 4.027 -0.071 RESID 91 (E): C 176.018 176.018 177.175 -1.157 RESID 91 (E): CA 58.373 58.373 57.932 0.441 RESID 91 (E): CB 27.805 27.805 28.453 -0.648 RESID 91 (E): H 10.010 10.010 8.649 1.361 RESID 92 (Y): N 115.412 115.412 117.634 -2.222 RESID 92 (Y): HA 4.733 4.733 4.371 0.362 RESID 92 (Y): C 175.628 175.628 176.044 -0.416 RESID 92 (Y): CA 55.909 55.909 55.058 0.851 RESID 92 (Y): CB 38.011 38.011 37.492 0.519 RESID 92 (Y): H 7.211 7.211 7.396 -0.185 RESID 93 (A): N 124.948 124.948 124.012 0.936 RESID 93 (A): HA 4.146 4.146 4.235 -0.089 RESID 93 (A): C 180.130 180.130 177.947 2.183 RESID 93 (A): CA 55.087 55.087 54.565 0.522 RESID 93 (A): CB 17.737 17.737 18.725 -0.988 RESID 93 (A): H 7.385 7.385 7.484 -0.099 RESID 94 (Y): N 115.280 115.280 111.951 3.329 RESID 94 (Y): HA 4.311 4.311 4.565 -0.254 RESID 94 (Y): C 175.628 175.628 175.807 -0.179 RESID 94 (Y): CA 58.639 58.639 56.895 1.744 RESID 94 (Y): CB 36.182 36.182 37.768 -1.586 RESID 94 (Y): H 8.109 8.109 7.701 0.408 RESID 95 (L): N 122.115 122.115 120.207 1.908 RESID 95 (L): HA 3.733 3.733 4.377 -0.644 RESID 95 (L): C 176.446 176.446 176.142 0.304 RESID 95 (L): CA 54.141 54.141 53.773 0.368 RESID 95 (L): CB 40.424 40.424 41.514 -1.090 RESID 95 (L): H 7.120 7.120 7.479 -0.359 RESID 96 (K): N 119.941 119.941 119.096 0.845 RESID 96 (K): HA 4.159 4.159 4.256 -0.097 RESID 96 (K): C 178.995 178.995 178.218 0.777 RESID 96 (K): CA 58.352 58.352 59.255 -0.902 RESID 96 (K): CB 32.603 32.603 32.601 0.002 RESID 96 (K): H 7.409 7.409 8.018 -0.609 RESID 97 (G): N 115.022 115.022 105.654 9.368 RESID 97 (G): C 173.277 173.277 174.544 -1.267 RESID 97 (G): CA 46.001 46.001 44.524 1.477 RESID 97 (G): H 9.784 9.784 8.579 1.205 RESID 98 (V): N 122.882 122.882 118.508 4.374 RESID 98 (V): HA 4.021 4.021 4.068 -0.047 RESID 98 (V): C 174.697 174.697 175.449 -0.752 RESID 98 (V): CA 62.472 62.472 62.906 -0.434 RESID 98 (V): CB 31.691 31.691 32.284 -0.593 RESID 98 (V): H 8.173 8.173 7.522 0.651 RESID 99 (V): N 130.243 130.243 126.269 3.974 RESID 99 (V): HA 4.237 4.237 4.486 -0.249 RESID 99 (V): C 174.640 174.640 175.060 -0.420 RESID 99 (V): CA 60.758 60.758 59.150 1.608 RESID 99 (V): CB 33.149 33.149 33.460 -0.311 RESID 99 (V): H 8.826 8.826 8.351 0.475 RESID 100 (P): HA 4.113 4.113 4.636 -0.523 RESID 100 (P): CA 62.026 62.026 61.864 0.162 RESID 100 (P): CB 31.150 31.150 32.201 -1.051 RESID 101 (K): N 123.142 123.142 120.907 2.235 RESID 101 (K): HA 4.182 4.182 3.880 0.302 RESID 101 (K): C 177.693 177.693 178.072 -0.379 RESID 101 (K): CA 57.832 57.832 57.879 -0.047 RESID 101 (K): CB 31.511 31.511 32.553 -1.042 RESID 101 (K): H 8.346 8.346 8.129 0.217 RESID 102 (G): N 115.377 115.377 114.518 0.859 RESID 102 (G): C 175.739 175.739 176.260 -0.521 RESID 102 (G): CA 45.333 45.333 46.435 -1.102 RESID 102 (G): H 9.344 9.344 9.070 0.274 RESID 103 (W): N 120.309 120.309 123.229 -2.920 RESID 103 (W): HA 4.750 4.750 4.798 -0.048 RESID 103 (W): C 176.818 176.818 177.185 -0.367 RESID 103 (W): CA 55.694 55.694 56.447 -0.753 RESID 103 (W): CB 28.223 28.223 28.540 -0.317 RESID 103 (W): H 8.275 8.275 7.965 0.310 RESID 104 (E): N 125.509 125.509 118.406 7.103 RESID 104 (E): HA 4.050 4.050 4.087 -0.037 RESID 104 (E): C 178.008 178.008 177.954 0.054 RESID 104 (E): CA 60.353 60.353 58.571 1.782 RESID 104 (E): CB 27.646 27.646 28.684 -1.038 RESID 104 (E): H 9.793 9.793 8.316 1.477 RESID 105 (G): CA 45.626 45.626 46.103 -0.477 RESID 106 (T): N 107.900 107.900 111.673 -3.773 RESID 106 (T): HA 4.286 4.286 4.428 -0.142 RESID 106 (T): C 176.297 176.297 175.609 0.688 RESID 106 (T): CA 62.841 62.841 60.969 1.872 RESID 106 (T): CB 71.647 71.647 69.647 2.000 RESID 106 (T): H 7.708 7.708 7.482 0.226 RESID 107 (G): N 110.957 110.957 110.988 -0.031 RESID 107 (G): C 173.451 173.451 174.262 -0.811 RESID 107 (G): CA 45.403 45.403 45.474 -0.071 RESID 107 (G): H 8.282 8.282 8.048 0.234 RESID 108 (K): N 120.663 120.663 120.979 -0.316 RESID 108 (K): HA 4.495 4.495 4.421 0.074 RESID 108 (K): C 175.925 175.925 175.553 0.372 RESID 108 (K): CA 55.529 55.529 55.537 -0.008 RESID 108 (K): CB 34.895 34.895 33.222 1.673 RESID 108 (K): H 7.783 7.783 7.446 0.337 RESID 109 (T): N 109.589 109.589 111.014 -1.425 RESID 109 (T): HA 4.858 4.858 4.822 0.036 RESID 109 (T): C 176.465 176.465 175.927 0.538 RESID 109 (T): CA 59.751 59.751 59.548 0.203 RESID 109 (T): CB 72.983 72.983 72.155 0.828 RESID 109 (T): H 8.642 8.642 8.021 0.621 RESID 110 (W): N 120.044 120.044 121.079 -1.035 RESID 110 (W): HA 4.049 4.049 4.274 -0.225 RESID 110 (W): C 177.135 177.135 178.187 -1.052 RESID 110 (W): CA 61.407 61.407 60.354 1.053 RESID 110 (W): CB 29.801 29.801 29.208 0.593 RESID 110 (W): H 9.185 9.185 9.106 0.079 RESID 111 (D): N 113.992 113.992 119.066 -5.074 RESID 111 (D): HA 4.307 4.307 4.326 -0.019 RESID 111 (D): CA 56.257 56.257 57.353 -1.096 RESID 111 (D): CB 40.952 40.952 40.819 0.133 RESID 111 (D): H 8.191 8.191 8.121 0.070 RESID 112 (D): N 115.237 115.237 115.773 -0.536 RESID 112 (D): HA 4.614 4.614 4.824 -0.210 RESID 112 (D): C 176.390 176.390 176.009 0.381 RESID 112 (D): CA 54.288 54.288 52.571 1.717 RESID 112 (D): CB 42.945 42.945 41.529 1.416 RESID 112 (D): H 7.963 7.963 7.651 0.312 RESID 113 (V): N 125.463 125.463 123.215 2.248 RESID 113 (V): HA 4.166 4.166 4.179 -0.013 RESID 113 (V): C 176.328 176.328 174.845 1.483 RESID 113 (V): CA 60.893 60.893 61.604 -0.711 RESID 113 (V): CB 32.475 32.475 33.477 -1.002 RESID 113 (V): H 7.611 7.611 7.435 0.176 RESID 114 (P): HA 4.121 4.121 4.388 -0.267 RESID 114 (P): CA 63.780 63.780 63.622 0.158 RESID 114 (P): CB 31.635 31.635 32.081 -0.446 RESID 115 (G): N 104.190 104.190 105.765 -1.575 RESID 115 (G): CA 45.567 45.567 45.077 0.490 RESID 115 (G): H 6.802 6.802 7.546 -0.744 RESID 116 (L): N 121.637 121.637 116.016 5.621 RESID 116 (L): HA 4.485 4.485 5.102 -0.617 RESID 116 (L): CA 55.200 55.200 53.318 1.882 RESID 116 (L): CB 46.027 46.027 44.619 1.408 RESID 116 (L): H 8.846 8.846 8.889 -0.043 RESID 117 (G): N 111.343 111.343 105.700 5.643 RESID 117 (G): CA 44.916 44.916 44.627 0.289 RESID 117 (G): H 8.186 8.186 8.174 0.012 RESID 118 (G): N 109.698 109.698 107.536 2.162 RESID 118 (G): CA 46.111 46.111 44.555 1.556 RESID 118 (G): H 6.950 6.950 8.142 -1.192 RESID 119 (S): N 119.174 119.174 116.095 3.079 RESID 119 (S): CA 60.625 60.625 60.058 0.567 RESID 119 (S): CB 63.514 63.514 63.314 0.200 RESID 119 (S): H 8.707 8.707 8.300 0.407 RESID 120 (T): N 110.487 110.487 112.631 -2.144 RESID 120 (T): HA 4.403 4.403 4.434 -0.031 RESID 120 (T): CA 60.078 60.078 61.283 -1.205 RESID 120 (T): CB 71.154 71.154 70.631 0.523 RESID 120 (T): H 7.486 7.486 7.204 0.282 RESID 121 (V): N 119.656 119.656 125.545 -5.889 RESID 121 (V): HA 4.902 4.902 4.645 0.257 RESID 121 (V): CA 61.228 61.228 60.285 0.943 RESID 121 (V): CB 34.650 34.650 35.144 -0.494 RESID 121 (V): H 8.019 8.019 8.496 -0.477 RESID 122 (A): N 130.711 130.711 130.777 -0.066 RESID 122 (A): HA 5.415 5.415 5.532 -0.117 RESID 122 (A): CA 50.630 50.630 49.762 0.868 RESID 122 (A): CB 21.779 21.779 22.961 -1.182 RESID 122 (A): H 8.566 8.566 8.498 0.068 RESID 123 (L): N 119.768 119.768 121.177 -1.409 RESID 123 (L): HA 4.789 4.789 4.874 -0.085 RESID 123 (L): C 175.144 175.144 175.043 0.101 RESID 123 (L): CA 53.241 53.241 53.774 -0.533 RESID 123 (L): CB 47.086 47.086 46.364 0.722 RESID 123 (L): H 8.614 8.614 8.862 -0.248 RESID 124 (R): N 122.522 122.522 124.648 -2.126 RESID 124 (R): HA 4.390 4.390 4.929 -0.539 RESID 124 (R): C 175.348 175.348 176.125 -0.777 RESID 124 (R): CA 57.587 57.587 54.544 3.043 RESID 124 (R): CB 31.515 31.515 30.653 0.862 RESID 124 (R): H 8.621 8.621 8.615 0.006 RESID 125 (I): N 125.895 125.895 124.812 1.083 RESID 125 (I): HA 4.010 4.010 4.029 -0.019 RESID 125 (I): C 177.786 177.786 178.032 -0.246 RESID 125 (I): CA 63.639 63.639 62.902 0.737 RESID 125 (I): CB 38.747 38.747 38.109 0.638 RESID 125 (I): H 8.600 8.600 8.717 -0.117 RESID 126 (G): N 117.324 117.324 116.244 1.080 RESID 126 (G): C 176.688 176.688 174.374 2.314 RESID 126 (G): CA 45.499 45.499 46.496 -0.997 RESID 126 (G): H 8.772 8.772 8.686 0.086 RESID 127 (F): N 121.787 121.787 121.476 0.311 RESID 127 (F): HA 4.537 4.537 4.502 0.035 RESID 127 (F): C 174.065 174.065 176.200 -2.135 RESID 127 (F): CA 57.652 57.652 58.451 -0.799 RESID 127 (F): CB 37.185 37.185 39.216 -2.031 RESID 127 (F): H 7.972 7.972 7.794 0.178 RESID 128 (S): N 114.842 114.842 114.454 0.388 RESID 128 (S): HA 4.238 4.238 4.305 -0.067 RESID 128 (S): CA 64.779 64.779 59.362 5.417 RESID 128 (S): CB 63.417 63.417 63.953 -0.536 RESID 128 (S): H 8.256 8.256 7.811 0.445 RESID 129 (N): N 116.238 116.238 117.059 -0.821 RESID 129 (N): HA 4.587 4.587 4.410 0.177 RESID 129 (N): C 173.358 173.358 174.598 -1.240 RESID 129 (N): CA 53.376 53.376 54.586 -1.210 RESID 129 (N): CB 38.534 38.534 38.652 -0.118 RESID 129 (N): H 8.390 8.390 9.287 -0.897 RESID 130 (K): N 119.498 119.498 122.318 -2.820 RESID 130 (K): HA 3.653 3.653 4.106 -0.453 RESID 130 (K): C 177.507 177.507 177.180 0.327 RESID 130 (K): CA 58.823 58.823 58.015 0.808 RESID 130 (K): CB 33.582 33.582 32.575 1.007 RESID 130 (K): H 7.850 7.850 8.622 -0.772 RESID 131 (G): N 114.608 114.608 112.258 2.350 RESID 131 (G): C 175.721 175.721 174.866 0.855 RESID 131 (G): CA 44.498 44.498 44.780 -0.282 RESID 131 (G): H 7.986 7.986 7.738 0.248 RESID 132 (K): N 123.722 123.722 122.399 1.323 RESID 132 (K): HA 4.585 4.585 4.199 0.386 RESID 132 (K): C 174.995 174.995 176.899 -1.904 RESID 132 (K): CA 53.241 53.241 54.186 -0.945 RESID 132 (K): CB 28.473 28.473 29.990 -1.517 RESID 132 (K): H 7.401 7.401 6.753 0.648 RESID 133 (G): N 103.872 103.872 108.403 -4.531 RESID 133 (G): C 172.781 172.781 173.035 -0.254 RESID 133 (G): CA 45.445 45.445 46.164 -0.719 RESID 133 (G): H 7.515 7.515 8.271 -0.756 RESID 134 (H): N 113.790 113.790 113.497 0.293 RESID 134 (H): HA 4.585 4.585 4.804 -0.219 RESID 134 (H): C 173.023 173.023 172.745 0.278 RESID 134 (H): CA 54.636 54.636 54.117 0.519 RESID 134 (H): CB 33.695 33.695 32.229 1.466 RESID 134 (H): H 7.259 7.259 7.382 -0.123 RESID 135 (D): N 120.750 120.750 118.853 1.897 RESID 135 (D): HA 4.930 4.930 4.643 0.287 RESID 135 (D): CA 53.658 53.658 53.826 -0.168 RESID 135 (D): CB 42.585 42.585 41.585 1.000 RESID 135 (D): H 8.878 8.878 8.537 0.341 RESID 136 (A): N 132.148 132.148 122.910 9.238 RESID 136 (A): HA 4.930 4.930 4.571 0.359 RESID 136 (A): CA 51.840 51.840 52.099 -0.259 RESID 136 (A): CB 21.141 21.141 19.584 1.557 RESID 136 (A): H 11.404 11.404 7.559 3.845 RESID 137 (I): N 119.097 119.097 117.730 1.367 RESID 137 (I): HA 3.954 3.954 3.946 0.009 RESID 137 (I): CA 61.378 61.378 62.817 -1.439 RESID 137 (I): CB 37.922 37.922 38.015 -0.093 RESID 137 (I): H 10.832 10.832 7.987 2.845 RESID 138 (N): N 115.194 115.194 116.848 -1.654 RESID 138 (N): HA 4.804 4.804 4.850 -0.046 RESID 138 (N): C 173.990 173.990 174.629 -0.639 RESID 138 (N): CA 54.788 54.788 52.729 2.059 RESID 138 (N): CB 43.631 43.631 40.732 2.899 RESID 138 (N): H 6.590 6.590 7.642 -1.052 RESID 139 (L): N 129.081 129.081 127.234 1.847 RESID 139 (L): HA 3.429 3.429 4.064 -0.635 RESID 139 (L): CA 59.002 59.002 58.266 0.736 RESID 139 (L): CB 44.490 44.490 42.246 2.244 RESID 139 (L): H 9.463 9.463 8.859 0.604 RESID 140 (E): N 117.664 117.664 119.630 -1.966 RESID 140 (E): HA 4.048 4.048 3.916 0.132 RESID 140 (E): CA 58.727 58.727 59.929 -1.202 RESID 140 (E): CB 28.818 28.818 28.677 0.141 RESID 140 (E): H 10.083 10.083 8.143 1.940 RESID 141 (L): N 124.566 124.566 120.698 3.868 RESID 141 (L): HA 4.029 4.029 3.989 0.040 RESID 141 (L): C 177.358 177.358 178.205 -0.847 RESID 141 (L): CA 59.178 59.178 57.815 1.363 RESID 141 (L): CB 42.310 42.310 42.050 0.260 RESID 141 (L): H 9.539 9.539 8.398 1.141 RESID 142 (H): N 116.369 116.369 119.419 -3.050 RESID 142 (H): HA 4.020 4.020 4.049 -0.029 RESID 142 (H): CA 59.686 59.686 59.953 -0.267 RESID 142 (H): CB 28.870 28.870 29.926 -1.056 RESID 142 (H): H 7.484 7.484 8.142 -0.658 RESID 143 (E): N 113.398 113.398 117.621 -4.223 RESID 143 (E): HA 4.455 4.455 3.698 0.757 RESID 143 (E): CA 58.471 58.471 58.608 -0.137 RESID 143 (E): CB 28.903 28.903 28.972 -0.069 RESID 143 (E): H 9.064 9.064 8.482 0.582 RESID 144 (T): N 115.773 115.773 117.231 -1.458 RESID 144 (T): HA 3.717 3.717 3.840 -0.123 RESID 144 (T): CA 68.006 68.006 66.934 1.072 RESID 144 (T): CB 66.676 66.676 68.611 -1.935 RESID 144 (T): H 7.902 7.902 8.161 -0.259 RESID 145 (A): N 124.280 124.280 123.287 0.993 RESID 145 (A): HA 2.887 2.887 3.850 -0.963 RESID 145 (A): C 179.572 179.572 179.470 0.102 RESID 145 (A): CA 55.402 55.402 54.625 0.777 RESID 145 (A): CB 19.833 19.833 17.910 1.923 RESID 145 (A): H 7.686 7.686 8.301 -0.615 RESID 146 (H): N 113.103 113.103 117.603 -4.500 RESID 146 (H): HA 4.597 4.597 4.229 0.368 RESID 146 (H): CA 58.239 58.239 57.723 0.516 RESID 146 (H): CB 28.597 28.597 28.835 -0.238 RESID 146 (H): H 7.046 7.046 8.007 -0.961 RESID 147 (A): N 122.065 122.065 121.751 0.314 RESID 147 (A): HA 4.623 4.623 4.097 0.526 RESID 147 (A): CA 54.435 54.435 55.095 -0.660 RESID 147 (A): CB 18.252 18.252 18.310 -0.058 RESID 147 (A): H 7.078 7.078 7.319 -0.241 RESID 148 (I): N 119.522 119.522 119.234 0.288 RESID 148 (I): HA 3.223 3.223 3.479 -0.256 RESID 148 (I): CA 65.890 65.890 65.762 0.128 RESID 148 (I): CB 37.750 37.750 37.483 0.267 RESID 148 (I): H 8.048 8.048 8.048 0.000 RESID 149 (D): N 118.490 118.490 119.535 -1.045 RESID 149 (D): HA 3.791 3.791 3.858 -0.067 RESID 149 (D): C 176.744 176.744 178.401 -1.657 RESID 149 (D): CA 56.707 56.707 57.521 -0.814 RESID 149 (D): CB 41.799 41.799 40.649 1.150 RESID 149 (D): H 8.608 8.608 8.184 0.424 RESID 150 (H): N 112.270 112.270 117.587 -5.317 RESID 150 (H): HA 4.511 4.511 4.355 0.156 RESID 150 (H): C 175.981 175.981 177.555 -1.574 RESID 150 (H): CA 58.672 58.672 59.635 -0.963 RESID 150 (H): CB 30.069 30.069 30.816 -0.747 RESID 150 (H): H 7.653 7.653 7.671 -0.018 RESID 151 (I): N 115.565 115.565 117.768 -2.203 RESID 151 (I): HA 3.574 3.574 3.942 -0.368 RESID 151 (I): C 176.762 176.762 177.563 -0.801 RESID 151 (I): CA 62.559 62.559 64.407 -1.848 RESID 151 (I): CB 37.993 37.993 38.525 -0.532 RESID 151 (I): H 8.705 8.705 8.426 0.279 RESID 152 (V): N 117.023 117.023 118.521 -1.498 RESID 152 (V): HA 3.839 3.839 3.912 -0.073 RESID 152 (V): C 177.153 177.153 177.033 0.120 RESID 152 (V): CA 64.449 64.449 65.224 -0.775 RESID 152 (V): CB 31.923 31.923 32.366 -0.443 RESID 152 (V): H 7.289 7.289 7.670 -0.381 RESID 153 (L): N 115.156 115.156 119.068 -3.912 RESID 153 (L): HA 4.458 4.458 4.316 0.142 RESID 153 (L): C 176.502 176.502 176.260 0.242 RESID 153 (L): CA 53.239 53.239 54.629 -1.390 RESID 153 (L): CB 41.684 41.684 41.496 0.188 RESID 153 (L): H 7.547 7.547 7.942 -0.395 RESID 154 (N): N 114.633 114.633 114.846 -0.213 RESID 154 (N): HA 4.133 4.133 4.446 -0.313 RESID 154 (N): C 174.046 174.046 174.218 -0.172 RESID 154 (N): CA 54.198 54.198 53.916 0.283 RESID 154 (N): CB 38.025 38.025 36.424 1.601 RESID 154 (N): H 7.167 7.167 7.819 -0.652 RESID 155 (D): N 114.010 114.010 112.980 1.030 RESID 155 (D): HA 3.836 3.836 4.332 -0.496 RESID 155 (D): C 177.153 177.153 176.951 0.202 RESID 155 (D): CA 54.958 54.958 55.163 -0.205 RESID 155 (D): CB 38.364 38.364 39.162 -0.798 RESID 155 (D): H 9.049 9.049 8.597 0.452 RESID 156 (I): N 123.991 123.991 120.789 3.202 RESID 156 (I): HA 4.054 4.054 3.691 0.363 RESID 156 (I): C 178.009 178.009 176.564 1.445 RESID 156 (I): CA 63.549 63.549 63.327 0.222 RESID 156 (I): CB 37.559 37.559 37.824 -0.265 RESID 156 (I): H 6.459 6.459 7.668 -1.209 RESID 157 (S): N 122.663 122.663 114.268 8.395 RESID 157 (S): HA 3.319 3.319 3.929 -0.610 RESID 157 (S): C 177.153 177.153 175.523 1.630 RESID 157 (S): CA 60.308 60.308 60.141 0.167 RESID 157 (S): CB 60.800 60.800 63.129 -2.329 RESID 157 (S): H 9.063 9.063 7.859 1.204 RESID 158 (K): N 116.410 116.410 119.005 -2.595 RESID 158 (K): HA 4.377 4.377 4.224 0.153 RESID 158 (K): C 177.153 177.153 177.515 -0.362 RESID 158 (K): CA 55.177 55.177 57.197 -2.019 RESID 158 (K): CB 32.322 32.322 32.410 -0.088 RESID 158 (K): H 7.272 7.272 7.400 -0.128 RESID 159 (S): N 116.638 116.638 116.937 -0.299 RESID 159 (S): HA 4.349 4.349 4.404 -0.055 RESID 159 (S): C 174.921 174.921 175.893 -0.972 RESID 159 (S): CA 58.340 58.340 57.502 0.838 RESID 159 (S): CB 65.902 65.902 64.520 1.382 RESID 159 (S): H 7.961 7.961 7.805 0.156 RESID 160 (A): N 125.438 125.438 131.057 -5.619 RESID 160 (A): HA 4.051 4.051 4.070 -0.019 RESID 160 (A): CA 55.490 55.490 54.969 0.521 RESID 160 (A): CB 17.891 17.891 18.791 -0.900 RESID 160 (A): H 9.104 9.104 8.930 0.174 RESID 161 (Q): N 115.908 115.908 117.281 -1.373 RESID 161 (Q): HA 4.068 4.068 4.096 -0.028 RESID 161 (Q): C 178.493 178.493 178.206 0.287 RESID 161 (Q): CA 59.003 59.003 58.287 0.716 RESID 161 (Q): CB 27.982 27.982 28.264 -0.282 RESID 161 (Q): H 8.868 8.868 8.042 0.826 RESID 162 (F): N 119.341 119.341 122.715 -3.374 RESID 162 (F): HA 3.822 3.822 4.020 -0.198 RESID 162 (F): C 176.967 176.967 177.055 -0.088 RESID 162 (F): CA 61.534 61.534 60.141 1.393 RESID 162 (F): CB 39.104 39.104 38.785 0.320 RESID 162 (F): H 7.836 7.836 7.702 0.134 RESID 163 (K): N 119.558 119.558 119.590 -0.032 RESID 163 (K): HA 3.808 3.808 3.905 -0.097 RESID 163 (K): C 178.958 178.958 178.687 0.271 RESID 163 (K): CA 60.893 60.893 59.053 1.840 RESID 163 (K): CB 31.421 31.421 31.963 -0.542 RESID 163 (K): H 8.566 8.566 7.901 0.665 RESID 164 (Q): N 116.718 116.718 118.718 -2.000 RESID 164 (Q): HA 4.040 4.040 4.139 -0.099 RESID 164 (Q): C 178.344 178.344 178.346 -0.002 RESID 164 (Q): CA 58.396 58.396 58.803 -0.407 RESID 164 (Q): CB 28.451 28.451 28.112 0.339 RESID 164 (Q): H 7.521 7.521 7.782 -0.261 RESID 165 (I): N 121.324 121.324 120.176 1.148 RESID 165 (I): HA 3.343 3.343 3.742 -0.399 RESID 165 (I): C 177.730 177.730 177.507 0.223 RESID 165 (I): CA 65.350 65.350 64.233 1.117 RESID 165 (I): CB 38.083 38.083 37.651 0.431 RESID 165 (I): H 6.880 6.880 7.295 -0.415 RESID 166 (F): N 121.586 121.586 122.070 -0.484 RESID 166 (F): HA 3.449 3.449 3.311 0.138 RESID 166 (F): C 177.228 177.228 176.962 0.266 RESID 166 (F): CA 59.661 59.661 60.950 -1.289 RESID 166 (F): CB 38.731 38.731 38.343 0.388 RESID 166 (F): H 8.541 8.541 8.154 0.387 RESID 167 (A): N 121.948 121.948 120.664 1.284 RESID 167 (A): HA 3.555 3.555 3.791 -0.236 RESID 167 (A): C 178.623 178.623 178.324 0.299 RESID 167 (A): CA 54.428 54.428 54.482 -0.054 RESID 167 (A): CB 17.959 17.959 17.876 0.083 RESID 167 (A): H 8.171 8.171 8.152 0.019 RESID 168 (K): N 115.207 115.207 118.400 -3.193 RESID 168 (K): HA 4.202 4.202 4.115 0.087 RESID 168 (K): C 178.697 178.697 177.800 0.897 RESID 168 (K): CA 57.524 57.524 57.683 -0.159 RESID 168 (K): CB 34.032 34.032 33.176 0.856 RESID 168 (K): H 6.942 6.942 7.343 -0.401 RESID 169 (E): N 116.644 116.644 112.238 4.406 RESID 169 (E): HA 4.277 4.277 4.604 -0.327 RESID 169 (E): C 176.632 176.632 177.869 -1.237 RESID 169 (E): CA 57.501 57.501 55.769 1.732 RESID 169 (E): CB 31.061 31.061 31.123 -0.062 RESID 169 (E): H 8.353 8.353 8.146 0.207 RESID 170 (G): N 105.844 105.844 109.798 -3.954 RESID 170 (G): C 172.799 172.799 175.572 -2.773 RESID 170 (G): CA 45.537 45.537 47.053 -1.516 RESID 170 (G): H 7.613 7.613 8.085 -0.472 RESID 171 (R): N 114.317 114.317 119.396 -5.079 RESID 171 (R): HA 4.273 4.273 4.158 0.115 RESID 171 (R): C 179.293 179.293 178.031 1.262 RESID 171 (R): CA 55.987 55.987 57.255 -1.268 RESID 171 (R): CB 29.044 29.044 28.969 0.075 RESID 171 (R): H 7.376 7.376 8.109 -0.733 RESID 172 (S): N 116.379 116.379 117.359 -0.980 RESID 172 (S): HA 4.238 4.238 4.322 -0.084 RESID 172 (S): C 173.506 173.506 175.083 -1.577 RESID 172 (S): CA 60.784 60.784 60.559 0.225 RESID 172 (S): CB 64.029 64.029 63.175 0.854 RESID 172 (S): H 8.010 8.010 7.891 0.119 RESID 173 (L): N 121.770 121.770 115.714 6.056 RESID 173 (L): HA 4.437 4.437 4.765 -0.328 RESID 173 (L): C 177.135 177.135 176.591 0.544 RESID 173 (L): CA 53.196 53.196 53.728 -0.532 RESID 173 (L): CB 42.945 42.945 41.819 1.126 RESID 173 (L): H 9.088 9.088 7.430 1.658 RESID 174 (G): N 107.190 107.190 109.793 -2.603 RESID 174 (G): C 172.948 172.948 174.283 -1.335 RESID 174 (G): CA 44.128 44.128 45.212 -1.084 RESID 174 (G): H 7.469 7.469 7.869 -0.400 RESID 175 (N): N 118.367 118.367 117.485 0.882 RESID 175 (N): HA 4.470 4.470 4.513 -0.043 RESID 175 (N): CA 52.746 52.746 54.086 -1.340 RESID 175 (N): CB 37.257 37.257 37.770 -0.513 RESID 175 (N): H 8.703 8.703 8.799 -0.096 RESID 176 (V): N 112.568 112.568 114.999 -2.431 RESID 176 (V): HA 3.465 3.465 3.877 -0.412 RESID 176 (V): C 177.265 177.265 177.173 0.092 RESID 176 (V): CA 66.565 66.565 65.016 1.549 RESID 176 (V): CB 31.630 31.630 31.710 -0.080 RESID 176 (V): H 8.228 8.228 8.198 0.030 RESID 177 (N): N 117.588 117.588 116.078 1.510 RESID 177 (N): HA 4.678 4.678 4.654 0.024 RESID 177 (N): C 173.190 173.190 175.211 -2.021 RESID 177 (N): CA 53.826 53.826 53.692 0.134 RESID 177 (N): CB 37.790 37.790 37.904 -0.113 RESID 177 (N): H 8.642 8.642 8.386 0.256 RESID 178 (Y): N 119.568 119.568 118.443 1.125 RESID 178 (Y): HA 4.914 4.914 4.636 0.278 RESID 178 (Y): CA 59.609 59.609 59.784 -0.175 RESID 178 (Y): CB 41.395 41.395 41.061 0.334 RESID 178 (Y): H 8.018 8.018 7.935 0.083 RESID 179 (L): N 118.867 118.867 119.363 -0.496 RESID 179 (L): HA 4.116 4.116 4.428 -0.312 RESID 179 (L): CA 57.857 57.857 57.136 0.721 RESID 179 (L): CB 41.804 41.804 42.045 -0.241 RESID 179 (L): H 8.437 8.437 8.477 -0.040 RESID 180 (G): N 93.079 93.079 104.430 -11.351 RESID 180 (G): CA 45.666 45.666 45.672 -0.006 RESID 180 (G): H 6.538 6.538 7.946 -1.408 RESID 181 (V): N 116.071 116.071 117.992 -1.921 RESID 181 (V): HA 4.071 4.071 4.060 0.011 RESID 181 (V): C 175.014 175.014 174.421 0.593 RESID 181 (V): CA 62.661 62.661 62.839 -0.178 RESID 181 (V): CB 34.392 34.392 33.294 1.098 RESID 181 (V): H 6.878 6.878 7.393 -0.515 RESID 182 (Y): N 120.167 120.167 115.450 4.717 RESID 182 (Y): HA 5.113 5.113 4.812 0.301 RESID 182 (Y): C 173.916 173.916 172.938 0.978 RESID 182 (Y): CA 54.006 54.006 55.660 -1.654 RESID 182 (Y): CB 38.983 38.983 39.524 -0.541 RESID 182 (Y): H 7.172 7.172 7.345 -0.173 RESID 183 (P): HA 3.543 3.543 4.592 -1.049 RESID 183 (P): CA 65.350 65.350 63.945 1.405 RESID 183 (P): CB 30.310 30.310 32.942 -2.632 RESID 184 (E): N 117.726 117.726 118.627 -0.901 RESID 184 (E): HA 4.168 4.168 4.055 0.113 RESID 184 (E): C 180.893 180.893 177.894 2.999 RESID 184 (E): CA 59.139 59.139 59.362 -0.223 RESID 184 (E): CB 27.376 27.376 27.849 -0.473 RESID 184 (E): H 10.713 10.713 8.927 1.786 RESID 185 (E): N 120.258 120.258 119.479 0.779 RESID 185 (E): HA 4.636 4.636 4.140 0.496 RESID 185 (E): CA 57.698 57.698 59.053 -1.355 RESID 185 (E): CB 28.284 28.284 29.288 -1.004 RESID 185 (E): H 7.568 7.568 7.663 -0.095 RESID 186 (F): N 120.489 120.489 121.405 -0.916 RESID 186 (F): HA 4.425 4.425 4.391 0.034 RESID 186 (F): C 178.754 178.754 177.334 1.420 RESID 186 (F): CA 62.837 62.837 59.859 2.978 RESID 186 (F): CB 39.254 39.254 38.590 0.664 RESID 186 (F): H 8.083 8.083 7.635 0.448 RESID 187 (F): N 119.450 119.450 121.762 -2.312 RESID 187 (F): HA 3.517 3.517 4.076 -0.559 RESID 187 (F): C 175.051 175.051 176.956 -1.905 RESID 187 (F): CA 62.817 62.817 61.582 1.235 RESID 187 (F): CB 39.434 39.434 38.753 0.681 RESID 187 (F): H 9.290 9.290 8.023 1.267 RESID 188 (A): N 120.314 120.314 120.849 -0.535 RESID 188 (A): HA 3.347 3.347 3.654 -0.307 RESID 188 (A): C 178.270 178.270 179.505 -1.235 RESID 188 (A): CA 54.429 54.429 55.097 -0.668 RESID 188 (A): CB 15.422 15.422 18.094 -2.672 RESID 188 (A): H 7.053 7.053 8.381 -1.328 RESID 189 (E): N 117.628 117.628 119.310 -1.682 RESID 189 (E): HA 4.627 4.627 4.346 0.281 RESID 189 (E): C 179.311 179.311 178.919 0.392 RESID 189 (E): CA 58.192 58.192 59.272 -1.080 RESID 189 (E): CB 30.877 30.877 30.028 0.849 RESID 189 (E): H 8.455 8.455 8.784 -0.329 RESID 190 (S): N 116.773 116.773 116.651 0.122 RESID 190 (S): HA 3.719 3.719 4.387 -0.668 RESID 190 (S): C 175.377 175.377 176.818 -1.441 RESID 190 (S): CA 63.539 63.539 61.988 1.551 RESID 190 (S): CB 61.831 61.831 62.949 -1.118 RESID 190 (S): H 8.292 8.292 8.296 -0.004 RESID 191 (F): N 123.881 123.881 123.574 0.307 RESID 191 (F): HA 3.490 3.490 4.082 -0.592 RESID 191 (F): C 176.871 176.871 176.386 0.485 RESID 191 (F): CA 61.614 61.614 61.449 0.165 RESID 191 (F): CB 39.331 39.331 38.602 0.730 RESID 191 (F): H 8.204 8.204 8.590 -0.386 RESID 192 (A): N 119.956 119.956 122.521 -2.565 RESID 192 (A): HA 4.044 4.044 4.056 -0.012 RESID 192 (A): C 178.902 178.902 179.388 -0.486 RESID 192 (A): CA 55.939 55.939 55.316 0.623 RESID 192 (A): CB 17.827 17.827 17.861 -0.034 RESID 192 (A): H 7.940 7.940 8.233 -0.293 RESID 193 (Y): N 116.693 116.693 118.261 -1.568 RESID 193 (Y): HA 3.742 3.742 4.155 -0.413 RESID 193 (Y): C 178.863 178.863 178.045 0.818 RESID 193 (Y): CA 61.974 61.974 62.738 -0.764 RESID 193 (Y): CB 39.254 39.254 38.323 0.931 RESID 193 (Y): H 8.768 8.768 8.408 0.360 RESID 194 (Y): N 118.118 118.118 119.504 -1.386 RESID 194 (Y): HA 3.456 3.456 4.081 -0.625 RESID 194 (Y): C 177.842 177.842 176.314 1.528 RESID 194 (Y): CA 61.927 61.927 61.557 0.369 RESID 194 (Y): CB 38.190 38.190 38.674 -0.484 RESID 194 (Y): H 8.578 8.578 8.148 0.430 RESID 195 (Y): N 110.741 110.741 113.422 -2.681 RESID 195 (Y): HA 4.285 4.285 4.421 -0.136 RESID 195 (Y): C 176.558 176.558 176.778 -0.220 RESID 195 (Y): CA 60.578 60.578 59.341 1.237 RESID 195 (Y): CB 40.563 40.563 39.273 1.290 RESID 195 (Y): H 7.407 7.407 7.900 -0.493 RESID 196 (L): N 123.204 123.204 120.939 2.265 RESID 196 (L): HA 3.936 3.936 4.131 -0.195 RESID 196 (L): C 175.572 175.572 175.834 -0.262 RESID 196 (L): CA 60.628 60.628 56.667 3.961 RESID 196 (L): CB 39.074 39.074 42.819 -3.745 RESID 196 (L): H 8.020 8.020 8.308 -0.288 RESID 197 (N): N 108.934 108.934 110.536 -1.602 RESID 197 (N): HA 4.531 4.531 4.853 -0.322 RESID 197 (N): C 174.400 174.400 175.065 -0.665 RESID 197 (N): CA 52.724 52.724 52.762 -0.038 RESID 197 (N): CB 38.972 38.972 38.761 0.211 RESID 197 (N): H 7.504 7.504 7.824 -0.320 RESID 198 (Q): N 115.806 115.806 118.246 -2.440 RESID 198 (Q): HA 4.762 4.762 3.997 0.765 RESID 198 (Q): C 177.953 177.953 177.586 0.367 RESID 198 (Q): CA 58.778 58.778 59.445 -0.667 RESID 198 (Q): CB 28.809 28.809 28.227 0.582 RESID 198 (Q): H 8.529 8.529 8.781 -0.252 RESID 199 (D): N 121.708 121.708 120.145 1.563 RESID 199 (D): HA 4.433 4.433 4.478 -0.045 RESID 199 (D): C 179.572 179.572 178.037 1.535 RESID 199 (D): CA 57.520 57.520 57.441 0.080 RESID 199 (D): CB 40.797 40.797 40.925 -0.128 RESID 199 (D): H 8.224 8.224 7.964 0.260 RESID 200 (T): N 115.219 115.219 114.428 0.791 RESID 200 (T): HA 3.934 3.934 4.127 -0.193 RESID 200 (T): CA 65.926 65.926 66.330 -0.404 RESID 200 (T): CB 69.726 69.726 68.580 1.146 RESID 200 (T): H 8.976 8.976 8.495 0.481 RESID 201 (N): N 124.674 124.674 120.700 3.974 RESID 201 (N): HA 4.007 4.007 4.463 -0.456 RESID 201 (N): C 176.632 176.632 177.193 -0.561 RESID 201 (N): CA 59.048 59.048 57.060 1.988 RESID 201 (N): CB 39.794 39.794 38.420 1.374 RESID 201 (N): H 8.195 8.195 8.329 -0.134 RESID 202 (S): N 113.621 113.621 116.117 -2.496 RESID 202 (S): HA 4.007 4.007 4.061 -0.054 RESID 202 (S): C 177.153 177.153 176.505 0.648 RESID 202 (S): CA 61.671 61.671 61.491 0.180 RESID 202 (S): CB 62.751 62.751 62.974 -0.223 RESID 202 (S): H 8.104 8.104 7.954 0.150 RESID 203 (K): N 123.785 123.785 122.822 0.963 RESID 203 (K): HA 4.076 4.076 4.067 0.009 RESID 203 (K): C 178.754 178.754 178.495 0.259 RESID 203 (K): CA 59.060 59.060 58.791 0.269 RESID 203 (K): CB 31.962 31.962 32.003 -0.041 RESID 203 (K): H 8.168 8.168 8.091 0.077 RESID 204 (L): N 120.459 120.459 120.120 0.339 RESID 204 (L): HA 3.857 3.857 4.082 -0.225 RESID 204 (L): C 176.934 176.934 178.616 -1.682 RESID 204 (L): CA 58.546 58.546 58.124 0.422 RESID 204 (L): CB 41.573 41.573 41.359 0.214 RESID 204 (L): H 8.355 8.355 8.469 -0.114 RESID 205 (K): N 117.936 117.936 119.900 -1.964 RESID 205 (K): HA 3.054 3.054 3.930 -0.876 RESID 205 (K): C 177.376 177.376 179.175 -1.799 RESID 205 (K): CA 59.609 59.609 59.206 0.403 RESID 205 (K): CB 32.115 32.115 31.931 0.184 RESID 205 (K): H 7.679 7.679 8.336 -0.657 RESID 206 (S): N 108.602 108.602 114.125 -5.523 RESID 206 (S): HA 4.119 4.119 4.340 -0.221 RESID 206 (S): C 175.683 175.683 175.817 -0.134 RESID 206 (S): CA 60.173 60.173 60.452 -0.279 RESID 206 (S): CB 63.504 63.504 63.680 -0.176 RESID 206 (S): H 7.323 7.323 7.997 -0.674 RESID 207 (A): N 121.983 121.983 122.958 -0.975 RESID 207 (A): HA 4.297 4.297 4.428 -0.131 RESID 207 (A): C 178.381 178.381 177.003 1.378 RESID 207 (A): CA 54.467 54.467 53.718 0.749 RESID 207 (A): CB 20.438 20.438 20.416 0.022 RESID 207 (A): H 8.249 8.249 8.409 -0.160 RESID 208 (C): N 113.484 113.484 116.360 -2.876 RESID 208 (C): HA 4.547 4.547 5.142 -0.595 RESID 208 (C): C 171.088 171.088 173.074 -1.986 RESID 208 (C): CA 55.009 55.009 56.414 -1.405 RESID 208 (C): CB 28.901 28.901 27.233 1.668 RESID 208 (C): H 8.628 8.628 8.270 0.358 RESID 209 (P): HA 4.338 4.338 4.476 -0.138 RESID 209 (P): CA 65.618 65.618 65.758 -0.140 RESID 209 (P): CB 32.028 32.028 32.059 -0.031 RESID 210 (Q): N 122.597 122.597 117.546 5.051 RESID 210 (Q): HA 4.242 4.242 4.246 -0.004 RESID 210 (Q): C 180.502 180.502 178.986 1.516 RESID 210 (Q): CA 59.678 59.678 58.576 1.102 RESID 210 (Q): CB 28.811 28.811 28.014 0.797 RESID 210 (Q): H 11.292 11.292 8.290 3.002 RESID 211 (T): N 125.894 125.894 118.431 7.463 RESID 211 (T): HA 3.715 3.715 4.268 -0.553 RESID 211 (T): CA 68.906 68.906 67.152 1.754 RESID 211 (T): CB 68.001 68.001 68.686 -0.685 RESID 211 (T): H 10.185 10.185 9.205 0.980 RESID 212 (Y): N 122.353 122.353 122.644 -0.291 RESID 212 (Y): HA 3.725 3.725 4.448 -0.723 RESID 212 (Y): C 177.135 177.135 177.379 -0.244 RESID 212 (Y): CA 63.414 63.414 61.534 1.880 RESID 212 (Y): CB 39.344 39.344 38.556 0.788 RESID 212 (Y): H 9.081 9.081 8.478 0.603 RESID 213 (S): N 112.623 112.623 114.943 -2.320 RESID 213 (S): HA 4.318 4.318 4.333 -0.015 RESID 213 (S): C 176.260 176.260 176.599 -0.339 RESID 213 (S): CA 61.818 61.818 61.326 0.492 RESID 213 (S): CB 62.752 62.752 63.006 -0.254 RESID 213 (S): H 8.164 8.164 8.243 -0.079 RESID 214 (F): N 123.428 123.428 123.128 0.300 RESID 214 (F): HA 4.194 4.194 4.398 -0.204 RESID 214 (F): C 178.195 178.195 176.671 1.524 RESID 214 (F): CA 61.576 61.576 61.495 0.081 RESID 214 (F): CB 39.614 39.614 39.745 -0.131 RESID 214 (F): H 8.374 8.374 8.220 0.154 RESID 215 (L): N 119.958 119.958 119.485 0.473 RESID 215 (L): HA 3.683 3.683 3.813 -0.130 RESID 215 (L): C 179.981 179.981 178.660 1.321 RESID 215 (L): CA 57.697 57.697 57.781 -0.084 RESID 215 (L): CB 40.784 40.784 41.654 -0.869 RESID 215 (L): H 8.444 8.444 8.643 -0.199 RESID 216 (Q): N 121.480 121.480 118.623 2.857 RESID 216 (Q): HA 3.771 3.771 4.023 -0.252 RESID 216 (Q): C 179.051 179.051 177.123 1.928 RESID 216 (Q): CA 59.225 59.225 58.628 0.597 RESID 216 (Q): CB 29.684 29.684 28.554 1.130 RESID 216 (Q): H 8.502 8.502 8.687 -0.185 RESID 217 (N): N 116.472 116.472 117.016 -0.544 RESID 217 (N): HA 4.327 4.327 4.577 -0.250 RESID 217 (N): C 177.562 177.562 176.705 0.857 RESID 217 (N): CA 55.639 55.639 55.172 0.467 RESID 217 (N): CB 38.444 38.444 38.283 0.161 RESID 217 (N): H 8.044 8.044 7.349 0.695 RESID 218 (L): N 121.399 121.399 119.622 1.777 RESID 218 (L): HA 3.842 3.842 4.123 -0.281 RESID 218 (L): C 177.414 177.414 178.351 -0.937 RESID 218 (L): CA 56.948 56.948 56.970 -0.022 RESID 218 (L): CB 42.894 42.894 42.136 0.758 RESID 218 (L): H 7.589 7.589 7.324 0.265 RESID 219 (A): N 117.806 117.806 118.362 -0.556 RESID 219 (A): HA 3.891 3.891 4.461 -0.570 RESID 219 (A): C 176.409 176.409 176.537 -0.128 RESID 219 (A): CA 52.398 52.398 51.541 0.857 RESID 219 (A): CB 18.638 18.638 18.237 0.401 RESID 219 (A): H 6.789 6.789 7.741 -0.952 N HA C CA CB H RESID 30 (T): -1.867 0.120 -0.181 -3.382 0.771 0.222 RESID 31 (I): 0.983 -0.279 -0.495 2.009 0.769 0.113 RESID 32 (Q): 0.404 -0.157 -0.477 -0.152 0.233 0.288 RESID 33 (Q): -0.619 0.129 0.086 -0.216 -0.423 -0.137 RESID 34 (N): 1.331 -0.135 0.724 -0.348 -1.162 0.270 RESID 35 (K): 1.161 -0.215 0.945 1.089 -0.898 0.231 RESID 36 (D): 4.188 -0.064 2.204 0.859 -1.017 0.066 RESID 37 (T): 5.737 -0.353 0.143 1.080 -1.388 0.847 RESID 38 (L): -3.112 0.040 0.383 -0.039 0.075 0.251 RESID 39 (S): 2.430 0.184 -0.488 0.549 -0.340 -0.233 RESID 40 (Q): 0.790 0.213 -1.498 -1.714 -0.248 -0.283 RESID 41 (I): 7.218 -0.132 -1.058 1.921 0.928 -0.128 RESID 42 (V): -2.871 0.027 0.586 0.331 -0.827 0.164 RESID 43 (V): 4.617 -0.192 1.696 0.771 -2.120 0.396 RESID 44 (F): 1.792 -0.689 -0.788 2.212 -1.114 0.286 RESID 45 (P): ----- 0.111 ----- -0.357 -0.533 ----- RESID 46 (T): -3.569 -0.023 -0.426 -1.189 0.486 -0.253 RESID 47 (G): -0.824 ----- -0.607 0.067 ----- -0.098 RESID 48 (N): ----- -0.169 ----- -0.153 -0.353 ----- RESID 49 (Y): 0.388 -0.062 -1.279 -0.475 -1.024 -0.263 RESID 50 (D): -4.361 -0.301 -1.271 -0.884 -1.363 -0.115 RESID 51 (K): 5.191 -0.215 1.101 0.378 0.069 -0.351 RESID 52 (N): -0.196 -0.103 0.812 0.417 0.153 -0.329 RESID 53 (E): 2.201 0.216 0.169 -1.815 -0.874 0.275 RESID 54 (A): -0.169 -0.048 -0.507 0.527 -0.084 0.471 RESID 55 (N): -2.994 -0.074 0.428 -0.006 -0.548 0.060 RESID 56 (A): 1.754 -0.007 0.279 0.482 -0.375 0.312 RESID 57 (M): -1.095 0.050 -0.116 -0.412 1.901 -0.194 RESID 58 (V): 0.072 -0.227 -0.788 0.376 -0.366 -0.541 RESID 59 (N): -1.068 -0.253 1.015 -0.178 -0.939 -0.338 RESID 60 (R): -0.162 -0.082 2.024 2.292 1.079 -0.265 RESID 61 (L): 0.556 -0.455 0.200 1.392 0.335 0.135 RESID 62 (A): -2.914 -0.341 -3.215 -0.637 -1.189 -0.117 RESID 63 (N): -1.954 -0.166 2.959 -0.240 1.549 -0.381 RESID 64 (I): 1.031 -1.905 -1.730 2.011 -2.248 -0.057 RESID 65 (D): ----- -0.501 ----- 2.500 -0.883 -3.206 RESID 66 (G): 2.184 ----- -0.134 0.895 ----- 0.341 RESID 67 (K): -1.550 0.128 1.677 0.413 -0.137 0.478 RESID 68 (Y): -2.210 0.029 0.197 -1.756 -0.209 -0.126 RESID 69 (L): -4.026 -0.131 -0.548 -0.104 0.043 -0.703 RESID 70 (N): -0.291 -0.078 0.664 -0.052 -0.872 0.219 RESID 71 (A): -1.954 0.154 0.901 -0.110 1.016 -0.235 RESID 72 (L): 1.554 -0.062 -0.383 0.685 -0.812 -0.040 RESID 73 (K): -0.310 0.112 0.940 0.126 -0.093 -0.222 RESID 74 (Q): 3.122 -0.230 -0.987 1.192 -0.110 0.131 RESID 75 (N): -2.348 -0.116 -1.435 0.247 1.169 -0.345 RESID 76 (N): -0.163 0.052 -0.531 0.363 0.441 0.258 RESID 77 (L): -0.607 -0.215 0.024 0.606 -0.852 0.067 RESID 78 (K): -2.383 0.642 ----- -1.863 -0.431 -0.241 RESID 79 (I): 0.652 -0.059 -0.739 1.674 2.558 -0.207 RESID 80 (K): -1.212 -0.162 -0.186 0.719 -0.070 -0.024 RESID 81 (L): -2.216 -0.037 0.136 -1.147 -1.492 -0.314 RESID 82 (L): 1.957 -0.132 2.106 -1.314 -1.237 0.074 RESID 83 (S): -0.497 -0.051 -1.072 -1.247 -0.477 0.310 RESID 84 (G): 2.391 ----- -1.583 0.178 ----- -0.620 RESID 85 (K): -4.147 -0.395 1.354 0.839 0.785 -0.189 RESID 86 (L): 0.131 -0.556 -0.333 0.595 0.514 0.985 RESID 87 (T): -11.270 -0.792 -1.785 -2.847 -0.210 -1.624 RESID 88 (D): -2.935 -0.139 0.968 -0.042 -0.001 -0.471 RESID 89 (E): -1.229 -0.163 0.533 -0.659 -0.019 -0.477 RESID 90 (K): -1.293 -0.107 1.106 0.459 -0.339 0.018 RESID 91 (E): -0.558 -0.071 -1.157 0.441 -0.648 1.361 RESID 92 (Y): -2.222 0.362 -0.416 0.851 0.519 -0.185 RESID 93 (A): 0.936 -0.089 2.183 0.522 -0.988 -0.099 RESID 94 (Y): 3.329 -0.254 -0.179 1.744 -1.586 0.408 RESID 95 (L): 1.908 -0.644 0.304 0.368 -1.090 -0.359 RESID 96 (K): 0.845 -0.097 0.777 -0.902 0.002 -0.609 RESID 97 (G): 9.368 ----- -1.267 1.477 ----- 1.205 RESID 98 (V): 4.374 -0.047 -0.752 -0.434 -0.593 0.651 RESID 99 (V): 3.974 -0.249 -0.420 1.608 -0.311 0.475 RESID 100 (P): ----- -0.523 ----- 0.162 -1.051 ----- RESID 101 (K): 2.235 0.302 -0.379 -0.047 -1.042 0.217 RESID 102 (G): 0.859 ----- -0.521 -1.102 ----- 0.274 RESID 103 (W): -2.920 -0.048 -0.367 -0.753 -0.317 0.310 RESID 104 (E): 7.103 -0.037 0.054 1.782 -1.038 1.477 RESID 105 (G): ----- ----- ----- -0.477 ----- ----- RESID 106 (T): -3.773 -0.142 0.688 1.872 2.000 0.226 RESID 107 (G): -0.031 ----- -0.811 -0.071 ----- 0.234 RESID 108 (K): -0.316 0.074 0.372 -0.008 1.673 0.337 RESID 109 (T): -1.425 0.036 0.538 0.203 0.828 0.621 RESID 110 (W): -1.035 -0.225 -1.052 1.053 0.593 0.079 RESID 111 (D): -5.074 -0.019 ----- -1.096 0.133 0.070 RESID 112 (D): -0.536 -0.210 0.381 1.717 1.416 0.312 RESID 113 (V): 2.248 -0.013 1.483 -0.711 -1.002 0.176 RESID 114 (P): ----- -0.267 ----- 0.158 -0.446 ----- RESID 115 (G): -1.575 ----- ----- 0.490 ----- -0.744 RESID 116 (L): 5.621 -0.617 ----- 1.882 1.408 -0.043 RESID 117 (G): 5.643 ----- ----- 0.289 ----- 0.012 RESID 118 (G): 2.162 ----- ----- 1.556 ----- -1.192 RESID 119 (S): 3.079 ----- ----- 0.567 0.200 0.407 RESID 120 (T): -2.144 -0.031 ----- -1.205 0.523 0.282 RESID 121 (V): -5.889 0.257 ----- 0.943 -0.494 -0.477 RESID 122 (A): -0.066 -0.117 ----- 0.868 -1.182 0.068 RESID 123 (L): -1.409 -0.085 0.101 -0.533 0.722 -0.248 RESID 124 (R): -2.126 -0.539 -0.777 3.043 0.862 0.006 RESID 125 (I): 1.083 -0.019 -0.246 0.737 0.638 -0.117 RESID 126 (G): 1.080 ----- 2.314 -0.997 ----- 0.086 RESID 127 (F): 0.311 0.035 -2.135 -0.799 -2.031 0.178 RESID 128 (S): 0.388 -0.067 ----- 5.417 -0.536 0.445 RESID 129 (N): -0.821 0.177 -1.240 -1.210 -0.118 -0.897 RESID 130 (K): -2.820 -0.453 0.327 0.808 1.007 -0.772 RESID 131 (G): 2.350 ----- 0.855 -0.282 ----- 0.248 RESID 132 (K): 1.323 0.386 -1.904 -0.945 -1.517 0.648 RESID 133 (G): -4.531 ----- -0.254 -0.719 ----- -0.756 RESID 134 (H): 0.293 -0.219 0.278 0.519 1.466 -0.123 RESID 135 (D): 1.897 0.287 ----- -0.168 1.000 0.341 RESID 136 (A): 9.238 0.359 ----- -0.259 1.557 3.845 RESID 137 (I): 1.367 0.009 ----- -1.439 -0.093 2.845 RESID 138 (N): -1.654 -0.046 -0.639 2.059 2.899 -1.052 RESID 139 (L): 1.847 -0.635 ----- 0.736 2.244 0.604 RESID 140 (E): -1.966 0.132 ----- -1.202 0.141 1.940 RESID 141 (L): 3.868 0.040 -0.847 1.363 0.260 1.141 RESID 142 (H): -3.050 -0.029 ----- -0.267 -1.056 -0.658 RESID 143 (E): -4.223 0.757 ----- -0.137 -0.069 0.582 RESID 144 (T): -1.458 -0.123 ----- 1.072 -1.935 -0.259 RESID 145 (A): 0.993 -0.963 0.102 0.777 1.923 -0.615 RESID 146 (H): -4.500 0.368 ----- 0.516 -0.238 -0.961 RESID 147 (A): 0.314 0.526 ----- -0.660 -0.058 -0.241 RESID 148 (I): 0.288 -0.256 ----- 0.128 0.267 0.000 RESID 149 (D): -1.045 -0.067 -1.657 -0.814 1.150 0.424 RESID 150 (H): -5.317 0.156 -1.574 -0.963 -0.747 -0.018 RESID 151 (I): -2.203 -0.368 -0.801 -1.848 -0.532 0.279 RESID 152 (V): -1.498 -0.073 0.120 -0.775 -0.443 -0.381 RESID 153 (L): -3.912 0.142 0.242 -1.390 0.188 -0.395 RESID 154 (N): -0.213 -0.313 -0.172 0.283 1.601 -0.652 RESID 155 (D): 1.030 -0.496 0.202 -0.205 -0.798 0.452 RESID 156 (I): 3.202 0.363 1.445 0.222 -0.265 -1.209 RESID 157 (S): 8.395 -0.610 1.630 0.167 -2.329 1.204 RESID 158 (K): -2.595 0.153 -0.362 -2.019 -0.088 -0.128 RESID 159 (S): -0.299 -0.055 -0.972 0.838 1.382 0.156 RESID 160 (A): -5.619 -0.019 ----- 0.521 -0.900 0.174 RESID 161 (Q): -1.373 -0.028 0.287 0.716 -0.282 0.826 RESID 162 (F): -3.374 -0.198 -0.088 1.393 0.320 0.134 RESID 163 (K): -0.032 -0.097 0.271 1.840 -0.542 0.665 RESID 164 (Q): -2.000 -0.099 -0.002 -0.407 0.339 -0.261 RESID 165 (I): 1.148 -0.399 0.223 1.117 0.431 -0.415 RESID 166 (F): -0.484 0.138 0.266 -1.289 0.388 0.387 RESID 167 (A): 1.284 -0.236 0.299 -0.054 0.083 0.019 RESID 168 (K): -3.193 0.087 0.897 -0.159 0.856 -0.401 RESID 169 (E): 4.406 -0.327 -1.237 1.732 -0.062 0.207 RESID 170 (G): -3.954 ----- -2.773 -1.516 ----- -0.472 RESID 171 (R): -5.079 0.115 1.262 -1.268 0.075 -0.733 RESID 172 (S): -0.980 -0.084 -1.577 0.225 0.854 0.119 RESID 173 (L): 6.056 -0.328 0.544 -0.532 1.126 1.658 RESID 174 (G): -2.603 ----- -1.335 -1.084 ----- -0.400 RESID 175 (N): 0.882 -0.043 ----- -1.340 -0.513 -0.096 RESID 176 (V): -2.431 -0.412 0.092 1.549 -0.080 0.030 RESID 177 (N): 1.510 0.024 -2.021 0.134 -0.113 0.256 RESID 178 (Y): 1.125 0.278 ----- -0.175 0.334 0.083 RESID 179 (L): -0.496 -0.312 ----- 0.721 -0.241 -0.040 RESID 180 (G): -11.351 ----- ----- -0.006 ----- -1.408 RESID 181 (V): -1.921 0.011 0.593 -0.178 1.098 -0.515 RESID 182 (Y): 4.717 0.301 0.978 -1.654 -0.541 -0.173 RESID 183 (P): ----- -1.049 ----- 1.405 -2.632 ----- RESID 184 (E): -0.901 0.113 2.999 -0.223 -0.473 1.786 RESID 185 (E): 0.779 0.496 ----- -1.355 -1.004 -0.095 RESID 186 (F): -0.916 0.034 1.420 2.978 0.664 0.448 RESID 187 (F): -2.312 -0.559 -1.905 1.235 0.681 1.267 RESID 188 (A): -0.535 -0.307 -1.235 -0.668 -2.672 -1.328 RESID 189 (E): -1.682 0.281 0.392 -1.080 0.849 -0.329 RESID 190 (S): 0.122 -0.668 -1.441 1.551 -1.118 -0.004 RESID 191 (F): 0.307 -0.592 0.485 0.165 0.730 -0.386 RESID 192 (A): -2.565 -0.012 -0.486 0.623 -0.034 -0.293 RESID 193 (Y): -1.568 -0.413 0.818 -0.764 0.931 0.360 RESID 194 (Y): -1.386 -0.625 1.528 0.369 -0.484 0.430 RESID 195 (Y): -2.681 -0.136 -0.220 1.237 1.290 -0.493 RESID 196 (L): 2.265 -0.195 -0.262 3.961 -3.745 -0.288 RESID 197 (N): -1.602 -0.322 -0.665 -0.038 0.211 -0.320 RESID 198 (Q): -2.440 0.765 0.367 -0.667 0.582 -0.252 RESID 199 (D): 1.563 -0.045 1.535 0.080 -0.128 0.260 RESID 200 (T): 0.791 -0.193 ----- -0.404 1.146 0.481 RESID 201 (N): 3.974 -0.456 -0.561 1.988 1.374 -0.134 RESID 202 (S): -2.496 -0.054 0.648 0.180 -0.223 0.150 RESID 203 (K): 0.963 0.009 0.259 0.269 -0.041 0.077 RESID 204 (L): 0.339 -0.225 -1.682 0.422 0.214 -0.114 RESID 205 (K): -1.964 -0.876 -1.799 0.403 0.184 -0.657 RESID 206 (S): -5.523 -0.221 -0.134 -0.279 -0.176 -0.674 RESID 207 (A): -0.975 -0.131 1.378 0.749 0.022 -0.160 RESID 208 (C): -2.876 -0.595 -1.986 -1.405 1.668 0.358 RESID 209 (P): ----- -0.138 ----- -0.140 -0.031 ----- RESID 210 (Q): 5.051 -0.004 1.516 1.102 0.797 3.002 RESID 211 (T): 7.463 -0.553 ----- 1.754 -0.685 0.980 RESID 212 (Y): -0.291 -0.723 -0.244 1.880 0.788 0.603 RESID 213 (S): -2.320 -0.015 -0.339 0.492 -0.254 -0.079 RESID 214 (F): 0.300 -0.204 1.524 0.081 -0.131 0.154 RESID 215 (L): 0.473 -0.130 1.321 -0.084 -0.869 -0.199 RESID 216 (Q): 2.857 -0.252 1.928 0.597 1.130 -0.185 RESID 217 (N): -0.544 -0.250 0.857 0.467 0.161 0.695 RESID 218 (L): 1.777 -0.281 -0.937 -0.022 0.758 0.265 RESID 219 (A): -0.556 -0.570 -0.128 0.857 0.401 -0.952 DATA CS_STAT_INFO N RMS: 3.103 ppm Count: 183 Average Difference: 0.155 +/- 3.107 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 205 Average Difference: 0.099 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 153 Average Difference: 0.021 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 191 Average Difference: -0.203 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 175 Average Difference: 0.035 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 184 Average Difference: -0.054 +/- 0.727 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 119.097 -2.711 RESID 29 (T): HA 4.221 4.221 4.019 0.202 RESID 29 (T): C 176.111 176.111 176.165 -0.054 RESID 29 (T): CA 64.034 64.034 64.534 -0.500 RESID 29 (T): CB 68.958 68.958 68.615 0.343 RESID 29 (T): H 8.428 8.428 8.364 0.064 RESID 30 (T): N 116.312 116.312 117.970 -1.658 RESID 30 (T): HA 4.111 4.111 4.009 0.102 RESID 30 (T): C 175.925 175.925 176.286 -0.361 RESID 30 (T): CA 64.324 64.324 67.629 -3.305 RESID 30 (T): CB 69.180 69.180 68.476 0.704 RESID 30 (T): H 8.171 8.171 7.652 0.519 RESID 31 (I): N 121.502 121.502 119.886 1.616 RESID 31 (I): HA 3.796 3.796 3.902 -0.106 RESID 31 (I): C 177.823 177.823 178.195 -0.372 RESID 31 (I): CA 64.297 64.297 64.472 -0.175 RESID 31 (I): CB 37.118 37.118 37.455 -0.337 RESID 31 (I): H 7.928 7.928 7.636 0.292 RESID 32 (Q): N 119.789 119.789 119.061 0.728 RESID 32 (Q): HA 3.868 3.868 4.002 -0.134 RESID 32 (Q): C 178.493 178.493 178.660 -0.167 RESID 32 (Q): CA 59.085 59.085 59.194 -0.109 RESID 32 (Q): CB 28.306 28.306 28.718 -0.412 RESID 32 (Q): H 8.089 8.089 7.864 0.225 RESID 33 (Q): N 119.307 119.307 120.083 -0.776 RESID 33 (Q): HA 4.114 4.114 3.983 0.131 RESID 33 (Q): C 178.697 178.697 178.613 0.084 RESID 33 (Q): CA 58.895 58.895 59.225 -0.330 RESID 33 (Q): CB 28.105 28.105 28.666 -0.561 RESID 33 (Q): H 8.137 8.137 8.306 -0.169 RESID 34 (N): N 119.981 119.981 117.701 2.280 RESID 34 (N): HA 4.362 4.362 4.556 -0.194 RESID 34 (N): C 178.325 178.325 177.743 0.582 RESID 34 (N): CA 55.425 55.425 55.139 0.286 RESID 34 (N): CB 36.977 36.977 38.113 -1.136 RESID 34 (N): H 8.415 8.415 8.281 0.134 RESID 35 (K): N 121.518 121.518 119.481 2.037 RESID 35 (K): HA 3.832 3.832 4.073 -0.241 RESID 35 (K): C 179.349 179.349 178.480 0.869 RESID 35 (K): CA 60.893 60.893 59.904 0.989 RESID 35 (K): CB 31.599 31.599 32.358 -0.759 RESID 35 (K): H 8.702 8.702 8.198 0.504 RESID 36 (D): N 122.322 122.322 119.354 2.968 RESID 36 (D): HA 4.446 4.446 4.613 -0.167 RESID 36 (D): C 180.130 180.130 177.932 2.198 RESID 36 (D): CA 57.748 57.748 56.874 0.874 RESID 36 (D): CB 39.817 39.817 41.150 -1.333 RESID 36 (D): H 8.175 8.175 7.801 0.374 RESID 37 (T): N 121.354 121.354 116.918 4.436 RESID 37 (T): HA 3.843 3.843 3.991 -0.148 RESID 37 (T): C 176.949 176.949 176.692 0.257 RESID 37 (T): CA 67.086 67.086 66.592 0.494 RESID 37 (T): CB 67.656 67.656 68.996 -1.340 RESID 37 (T): H 8.507 8.507 7.775 0.732 RESID 38 (L): N 119.940 119.940 122.539 -2.599 RESID 38 (L): HA 3.948 3.948 4.005 -0.057 RESID 38 (L): C 178.790 178.790 178.066 0.724 RESID 38 (L): CA 58.147 58.147 58.061 0.086 RESID 38 (L): CB 41.414 41.414 41.542 -0.128 RESID 38 (L): H 8.688 8.688 8.584 0.104 RESID 39 (S): N 116.718 116.718 113.188 3.530 RESID 39 (S): HA 4.404 4.404 4.153 0.251 RESID 39 (S): C 175.739 175.739 175.969 -0.230 RESID 39 (S): CA 61.659 61.659 60.677 0.982 RESID 39 (S): CB 62.751 62.751 63.068 -0.317 RESID 39 (S): H 8.220 8.220 8.014 0.206 RESID 40 (Q): N 118.085 118.085 117.171 0.914 RESID 40 (Q): HA 4.420 4.420 4.338 0.082 RESID 40 (Q): C 175.776 175.776 177.164 -1.388 RESID 40 (Q): CA 55.942 55.942 57.221 -1.279 RESID 40 (Q): CB 29.351 29.351 29.602 -0.251 RESID 40 (Q): H 7.492 7.492 7.522 -0.030 RESID 41 (I): N 115.794 115.794 109.731 6.063 RESID 41 (I): HA 4.332 4.332 4.442 -0.110 RESID 41 (I): C 174.455 174.455 175.561 -1.106 RESID 41 (I): CA 62.334 62.334 60.801 1.533 RESID 41 (I): CB 41.413 41.413 40.254 1.159 RESID 41 (I): H 7.520 7.520 7.721 -0.201 RESID 42 (V): N 120.293 120.293 122.540 -2.247 RESID 42 (V): HA 4.476 4.476 4.599 -0.123 RESID 42 (V): C 175.683 175.683 175.250 0.433 RESID 42 (V): CA 62.351 62.351 61.987 0.364 RESID 42 (V): CB 31.716 31.716 32.990 -1.274 RESID 42 (V): H 8.052 8.052 7.978 0.074 RESID 43 (V): N 129.863 129.863 122.132 7.731 RESID 43 (V): HA 4.146 4.146 4.489 -0.343 RESID 43 (V): C 174.995 174.995 173.860 1.135 RESID 43 (V): CA 61.044 61.044 60.417 0.627 RESID 43 (V): CB 33.869 33.869 35.654 -1.785 RESID 43 (V): H 8.865 8.865 8.520 0.345 RESID 44 (F): N 126.292 126.292 125.511 0.781 RESID 44 (F): HA 4.420 4.420 4.880 -0.460 RESID 44 (F): C 173.376 173.376 174.186 -0.810 RESID 44 (F): CA 56.797 56.797 55.118 1.679 RESID 44 (F): CB 37.723 37.723 38.764 -1.040 RESID 44 (F): H 8.624 8.624 8.522 0.102 RESID 45 (P): HA 4.592 4.592 4.616 -0.024 RESID 45 (P): CA 62.577 62.577 62.868 -0.291 RESID 45 (P): CB 31.511 31.511 32.045 -0.534 RESID 46 (T): N 110.574 110.574 115.481 -4.907 RESID 46 (T): HA 4.366 4.366 4.368 -0.002 RESID 46 (T): C 175.620 175.620 175.901 -0.281 RESID 46 (T): CA 62.019 62.019 63.015 -0.996 RESID 46 (T): CB 69.784 69.784 69.397 0.387 RESID 46 (T): H 8.258 8.258 9.021 -0.763 RESID 47 (G): N 110.375 110.375 110.965 -0.590 RESID 47 (G): C 173.358 173.358 173.284 0.074 RESID 47 (G): CA 44.476 44.476 44.027 0.449 RESID 47 (G): H 8.077 8.077 7.995 0.082 RESID 48 (N): HA 4.680 4.680 4.732 -0.052 RESID 48 (N): CA 53.740 53.740 53.933 -0.193 RESID 48 (N): CB 38.528 38.528 39.025 -0.497 RESID 49 (Y): N 118.289 118.289 121.872 -3.583 RESID 49 (Y): HA 4.698 4.698 4.986 -0.288 RESID 49 (Y): C 172.874 172.874 173.674 -0.800 RESID 49 (Y): CA 55.897 55.897 56.339 -0.442 RESID 49 (Y): CB 39.307 39.307 40.995 -1.688 RESID 49 (Y): H 7.747 7.747 8.241 -0.494 RESID 50 (D): N 118.670 118.670 125.044 -6.374 RESID 50 (D): HA 4.497 4.497 4.681 -0.184 RESID 50 (D): C 175.479 175.479 177.075 -1.596 RESID 50 (D): CA 53.106 53.106 54.607 -1.501 RESID 50 (D): CB 39.654 39.654 40.989 -1.335 RESID 50 (D): H 8.869 8.869 8.942 -0.073 RESID 51 (K): N 128.533 128.533 124.614 3.919 RESID 51 (K): HA 3.870 3.870 4.078 -0.208 RESID 51 (K): C 178.623 178.623 177.954 0.669 RESID 51 (K): CA 59.363 59.363 59.449 -0.086 RESID 51 (K): CB 32.232 32.232 31.958 0.274 RESID 51 (K): H 7.997 7.997 8.295 -0.298 RESID 52 (N): N 117.129 117.129 116.931 0.198 RESID 52 (N): HA 4.441 4.441 4.629 -0.188 RESID 52 (N): C 178.325 178.325 177.783 0.542 RESID 52 (N): CA 56.257 56.257 55.766 0.492 RESID 52 (N): CB 37.753 37.753 37.852 -0.099 RESID 52 (N): H 8.194 8.194 8.622 -0.428 RESID 53 (E): N 123.137 123.137 121.359 1.778 RESID 53 (E): HA 4.392 4.392 4.218 0.174 RESID 53 (E): C 178.437 178.437 178.420 0.017 RESID 53 (E): CA 57.385 57.385 59.178 -1.793 RESID 53 (E): CB 28.631 28.631 29.722 -1.091 RESID 53 (E): H 8.005 8.005 7.838 0.167 RESID 54 (A): N 121.708 121.708 122.915 -1.207 RESID 54 (A): HA 4.164 4.164 4.091 0.073 RESID 54 (A): C 179.080 179.080 179.106 -0.026 RESID 54 (A): CA 55.653 55.653 55.665 -0.012 RESID 54 (A): CB 18.717 18.717 18.535 0.182 RESID 54 (A): H 8.428 8.428 7.967 0.461 RESID 55 (N): N 114.227 114.227 117.624 -3.397 RESID 55 (N): HA 4.483 4.483 4.563 -0.080 RESID 55 (N): C 177.637 177.637 177.319 0.318 RESID 55 (N): CA 55.932 55.932 56.684 -0.752 RESID 55 (N): CB 37.830 37.830 38.734 -0.904 RESID 55 (N): H 8.259 8.259 8.603 -0.344 RESID 56 (A): N 124.291 124.291 122.566 1.725 RESID 56 (A): HA 4.142 4.142 4.143 -0.001 RESID 56 (A): C 180.223 180.223 179.858 0.365 RESID 56 (A): CA 55.383 55.383 54.872 0.511 RESID 56 (A): CB 17.921 17.921 18.247 -0.326 RESID 56 (A): H 7.923 7.923 7.878 0.045 RESID 57 (M): N 117.868 117.868 119.683 -1.815 RESID 57 (M): HA 4.149 4.149 4.130 0.019 RESID 57 (M): C 178.623 178.623 178.129 0.494 RESID 57 (M): CA 59.273 59.273 59.214 0.059 RESID 57 (M): CB 34.742 34.742 33.028 1.714 RESID 57 (M): H 7.947 7.947 8.153 -0.206 RESID 58 (V): N 118.931 118.931 118.331 0.600 RESID 58 (V): HA 3.387 3.387 3.603 -0.216 RESID 58 (V): C 177.265 177.265 177.818 -0.553 RESID 58 (V): CA 67.555 67.555 66.960 0.594 RESID 58 (V): CB 31.151 31.151 31.377 -0.226 RESID 58 (V): H 7.757 7.757 8.306 -0.549 RESID 59 (N): N 117.092 117.092 118.197 -1.105 RESID 59 (N): HA 4.215 4.215 4.457 -0.242 RESID 59 (N): C 178.139 178.139 177.331 0.808 RESID 59 (N): CA 56.197 56.197 56.557 -0.360 RESID 59 (N): CB 37.813 37.813 38.811 -0.998 RESID 59 (N): H 8.290 8.290 8.621 -0.331 RESID 60 (R): N 119.679 119.679 119.817 -0.138 RESID 60 (R): HA 4.103 4.103 4.052 0.051 RESID 60 (R): C 179.734 179.734 179.331 0.403 RESID 60 (R): CA 60.789 60.789 59.408 1.381 RESID 60 (R): CB 30.898 30.898 30.331 0.567 RESID 60 (R): H 7.739 7.739 8.127 -0.388 RESID 61 (L): N 119.644 119.644 118.411 1.233 RESID 61 (L): HA 3.842 3.842 4.180 -0.338 RESID 61 (L): C 177.786 177.786 178.796 -1.010 RESID 61 (L): CA 57.799 57.799 57.068 0.731 RESID 61 (L): CB 42.585 42.585 41.581 1.004 RESID 61 (L): H 8.027 8.027 8.245 -0.218 RESID 62 (A): N 117.508 117.508 121.722 -4.214 RESID 62 (A): HA 3.775 3.775 4.193 -0.418 RESID 62 (A): C 175.981 175.981 178.859 -2.878 RESID 62 (A): CA 53.466 53.466 54.525 -1.059 RESID 62 (A): CB 17.557 17.557 18.689 -1.132 RESID 62 (A): H 7.817 7.817 8.262 -0.445 RESID 63 (N): N 114.803 114.803 114.749 0.054 RESID 63 (N): HA 4.596 4.596 4.635 -0.039 RESID 63 (N): C 177.060 177.060 175.960 1.100 RESID 63 (N): CA 53.748 53.748 54.138 -0.390 RESID 63 (N): CB 39.344 39.344 37.927 1.417 RESID 63 (N): H 7.384 7.384 7.801 -0.417 RESID 64 (I): N 119.980 119.980 118.895 1.085 RESID 64 (I): HA 2.389 2.389 4.092 -1.703 RESID 64 (I): C 173.581 173.581 176.439 -2.858 RESID 64 (I): CA 63.025 63.025 62.709 0.316 RESID 64 (I): CB 37.345 37.345 37.876 -0.531 RESID 64 (I): H 7.580 7.580 7.420 0.160 RESID 65 (D): HA 4.267 4.267 4.765 -0.498 RESID 65 (D): CA 56.260 56.260 53.850 2.410 RESID 65 (D): CB 43.035 43.035 43.548 -0.513 RESID 65 (D): H 5.020 5.020 8.238 -3.218 RESID 66 (G): N 113.164 113.164 110.586 2.578 RESID 66 (G): C 175.423 175.423 175.539 -0.116 RESID 66 (G): CA 48.067 48.067 47.157 0.910 RESID 66 (G): H 9.138 9.138 8.790 0.348 RESID 67 (K): N 120.670 120.670 122.121 -1.451 RESID 67 (K): HA 3.974 3.974 3.871 0.103 RESID 67 (K): C 180.391 180.391 178.657 1.734 RESID 67 (K): CA 59.498 59.498 59.044 0.454 RESID 67 (K): CB 31.691 31.691 31.786 -0.095 RESID 67 (K): H 9.108 9.108 8.513 0.595 RESID 68 (Y): N 116.278 116.278 118.902 -2.624 RESID 68 (Y): HA 4.422 4.422 4.317 0.105 RESID 68 (Y): C 178.288 178.288 178.196 0.092 RESID 68 (Y): CA 58.553 58.553 60.382 -1.829 RESID 68 (Y): CB 38.083 38.083 37.987 0.096 RESID 68 (Y): H 7.214 7.214 7.228 -0.014 RESID 69 (L): N 116.701 116.701 120.371 -3.670 RESID 69 (L): HA 3.806 3.806 3.917 -0.111 RESID 69 (L): C 178.344 178.344 179.000 -0.656 RESID 69 (L): CA 58.003 58.003 57.953 0.049 RESID 69 (L): CB 41.414 41.414 41.199 0.215 RESID 69 (L): H 7.111 7.111 7.717 -0.606 RESID 70 (N): N 116.788 116.788 116.916 -0.128 RESID 70 (N): HA 4.221 4.221 4.354 -0.133 RESID 70 (N): C 177.432 177.432 176.880 0.552 RESID 70 (N): CA 56.482 56.482 56.301 0.180 RESID 70 (N): CB 37.925 37.925 38.450 -0.525 RESID 70 (N): H 8.900 8.900 8.701 0.199 RESID 71 (A): N 121.526 121.526 123.704 -2.178 RESID 71 (A): HA 4.234 4.234 4.131 0.103 RESID 71 (A): C 180.837 180.837 179.677 1.160 RESID 71 (A): CA 54.952 54.952 54.887 0.065 RESID 71 (A): CB 19.362 19.362 18.612 0.750 RESID 71 (A): H 7.214 7.214 7.546 -0.332 RESID 72 (L): N 120.223 120.223 118.698 1.525 RESID 72 (L): HA 3.786 3.786 3.855 -0.069 RESID 72 (L): C 178.474 178.474 178.860 -0.386 RESID 72 (L): CA 58.426 58.426 57.661 0.765 RESID 72 (L): CB 40.610 40.610 41.449 -0.839 RESID 72 (L): H 8.165 8.165 8.263 -0.098 RESID 73 (K): N 119.642 119.642 120.767 -1.125 RESID 73 (K): HA 4.067 4.067 3.916 0.151 RESID 73 (K): C 180.651 180.651 179.660 0.991 RESID 73 (K): CA 59.408 59.408 59.627 -0.219 RESID 73 (K): CB 32.025 32.025 32.261 -0.236 RESID 73 (K): H 7.828 7.828 8.100 -0.272 RESID 74 (Q): N 120.131 120.131 117.140 2.991 RESID 74 (Q): HA 3.999 3.999 4.133 -0.134 RESID 74 (Q): C 176.688 176.688 177.733 -1.045 RESID 74 (Q): CA 58.477 58.477 58.407 0.070 RESID 74 (Q): CB 28.201 28.201 28.805 -0.604 RESID 74 (Q): H 8.422 8.422 8.346 0.076 RESID 75 (N): N 114.522 114.522 115.135 -0.613 RESID 75 (N): HA 4.568 4.568 4.779 -0.211 RESID 75 (N): C 173.190 173.190 174.379 -1.189 RESID 75 (N): CA 54.040 54.040 53.567 0.473 RESID 75 (N): CB 39.974 39.974 38.939 1.035 RESID 75 (N): H 7.323 7.323 7.656 -0.333 RESID 76 (N): N 115.310 115.310 114.487 0.823 RESID 76 (N): HA 4.378 4.378 4.271 0.107 RESID 76 (N): C 173.469 173.469 173.853 -0.384 RESID 76 (N): CA 54.302 54.302 54.238 0.064 RESID 76 (N): CB 36.823 36.823 36.232 0.591 RESID 76 (N): H 8.114 8.114 8.223 -0.109 RESID 77 (L): N 120.098 120.098 120.000 0.098 RESID 77 (L): HA 4.237 4.237 4.392 -0.155 RESID 77 (L): C 175.721 175.721 175.496 0.225 RESID 77 (L): CA 55.099 55.099 55.168 -0.069 RESID 77 (L): CB 42.045 42.045 43.449 -1.404 RESID 77 (L): H 7.592 7.592 7.622 -0.030 RESID 78 (K): N 122.536 122.536 122.760 -0.224 RESID 78 (K): HA 5.144 5.144 4.882 0.262 RESID 78 (K): CA 52.881 52.881 54.314 -1.433 RESID 78 (K): CB 33.427 33.427 35.554 -2.127 RESID 78 (K): H 8.044 8.044 8.440 -0.396 RESID 79 (I): N 122.630 122.630 122.246 0.384 RESID 79 (I): HA 4.228 4.228 4.355 -0.127 RESID 79 (I): C 174.139 174.139 174.738 -0.599 RESID 79 (I): CA 60.255 60.255 58.941 1.314 RESID 79 (I): CB 39.561 39.561 37.962 1.599 RESID 79 (I): H 8.163 8.163 8.522 -0.359 RESID 80 (K): N 127.357 127.357 128.085 -0.728 RESID 80 (K): HA 4.471 4.471 4.586 -0.115 RESID 80 (K): C 174.530 174.530 174.446 0.084 RESID 80 (K): CA 55.821 55.821 54.867 0.954 RESID 80 (K): CB 33.978 33.978 34.523 -0.545 RESID 80 (K): H 8.610 8.610 8.960 -0.350 RESID 81 (L): N 124.666 124.666 128.398 -3.732 RESID 81 (L): HA 5.037 5.037 4.972 0.065 RESID 81 (L): C 175.944 175.944 174.498 1.446 RESID 81 (L): CA 53.106 53.106 53.582 -0.476 RESID 81 (L): CB 41.533 41.533 43.787 -2.254 RESID 81 (L): H 8.209 8.209 8.389 -0.180 RESID 82 (L): N 120.621 120.621 120.026 0.595 RESID 82 (L): HA 4.715 4.715 4.911 -0.196 RESID 82 (L): C 177.786 177.786 175.398 2.388 RESID 82 (L): CA 53.241 53.241 53.811 -0.570 RESID 82 (L): CB 43.935 43.935 44.819 -0.883 RESID 82 (L): H 9.014 9.014 8.813 0.201 RESID 83 (S): N 115.904 115.904 115.705 0.199 RESID 83 (S): HA 4.679 4.679 4.666 0.013 RESID 83 (S): C 174.827 174.827 175.597 -0.770 RESID 83 (S): CA 57.899 57.899 58.173 -0.274 RESID 83 (S): CB 64.191 64.191 64.031 0.160 RESID 83 (S): H 9.197 9.197 8.967 0.230 RESID 84 (G): N 112.888 112.888 110.145 2.743 RESID 84 (G): C 171.888 171.888 173.543 -1.655 RESID 84 (G): CA 44.193 44.193 44.050 0.144 RESID 84 (G): H 7.442 7.442 8.148 -0.706 RESID 85 (K): N 115.351 115.351 118.392 -3.041 RESID 85 (K): HA 3.856 3.856 4.076 -0.220 RESID 85 (K): C 179.758 179.758 178.619 1.139 RESID 85 (K): CA 56.482 56.482 56.292 0.190 RESID 85 (K): CB 33.762 33.762 32.592 1.170 RESID 85 (K): H 8.114 8.114 8.185 -0.071 RESID 86 (L): N 124.335 124.335 124.484 -0.149 RESID 86 (L): HA 3.626 3.626 4.079 -0.453 RESID 86 (L): C 177.488 177.488 178.192 -0.704 RESID 86 (L): CA 58.958 58.958 58.733 0.225 RESID 86 (L): CB 42.734 42.734 42.108 0.626 RESID 86 (L): H 9.287 9.287 8.222 1.065 RESID 87 (T): N 97.035 97.035 106.179 -9.144 RESID 87 (T): HA 3.598 3.598 4.282 -0.684 RESID 87 (T): C 173.748 173.748 175.613 -1.865 RESID 87 (T): CA 61.061 61.061 63.695 -2.634 RESID 87 (T): CB 67.683 67.683 68.305 -0.622 RESID 87 (T): H 6.446 6.446 8.036 -1.590 RESID 88 (D): N 117.919 117.919 121.277 -3.358 RESID 88 (D): HA 4.592 4.592 4.642 -0.050 RESID 88 (D): C 177.302 177.302 175.950 1.352 RESID 88 (D): CA 54.900 54.900 54.239 0.661 RESID 88 (D): CB 40.967 40.967 41.520 -0.553 RESID 88 (D): H 7.095 7.095 7.831 -0.736 RESID 89 (E): N 119.162 119.162 121.203 -2.041 RESID 89 (E): HA 4.219 4.219 4.393 -0.174 RESID 89 (E): C 177.823 177.823 177.343 0.480 RESID 89 (E): CA 54.778 54.778 55.458 -0.680 RESID 89 (E): CB 30.067 30.067 29.676 0.391 RESID 89 (E): H 7.323 7.323 7.722 -0.399 RESID 90 (K): N 124.490 124.490 127.164 -2.674 RESID 90 (K): HA 3.852 3.852 3.908 -0.056 RESID 90 (K): C 178.958 178.958 178.451 0.507 RESID 90 (K): CA 59.858 59.858 59.881 -0.023 RESID 90 (K): CB 32.052 32.052 32.339 -0.287 RESID 90 (K): H 8.730 8.730 8.846 -0.116 RESID 91 (E): N 117.474 117.474 118.835 -1.361 RESID 91 (E): HA 3.956 3.956 3.923 0.033 RESID 91 (E): C 176.018 176.018 177.498 -1.480 RESID 91 (E): CA 58.373 58.373 58.634 -0.261 RESID 91 (E): CB 27.805 27.805 28.958 -1.153 RESID 91 (E): H 10.010 10.010 8.528 1.482 RESID 92 (Y): N 115.412 115.412 114.118 1.294 RESID 92 (Y): HA 4.733 4.733 4.385 0.348 RESID 92 (Y): C 175.628 175.628 175.489 0.139 RESID 92 (Y): CA 55.909 55.909 55.452 0.457 RESID 92 (Y): CB 38.011 38.011 37.746 0.265 RESID 92 (Y): H 7.211 7.211 7.627 -0.416 RESID 93 (A): N 124.948 124.948 123.832 1.116 RESID 93 (A): HA 4.146 4.146 4.304 -0.158 RESID 93 (A): C 180.130 180.130 177.712 2.418 RESID 93 (A): CA 55.087 55.087 54.167 0.920 RESID 93 (A): CB 17.737 17.737 18.603 -0.866 RESID 93 (A): H 7.385 7.385 7.519 -0.134 RESID 94 (Y): N 115.280 115.280 112.137 3.143 RESID 94 (Y): HA 4.311 4.311 4.592 -0.281 RESID 94 (Y): C 175.628 175.628 175.618 0.010 RESID 94 (Y): CA 58.639 58.639 56.720 1.919 RESID 94 (Y): CB 36.182 36.182 37.818 -1.635 RESID 94 (Y): H 8.109 8.109 7.691 0.418 RESID 95 (L): N 122.115 122.115 120.871 1.244 RESID 95 (L): HA 3.733 3.733 4.273 -0.540 RESID 95 (L): C 176.446 176.446 176.303 0.143 RESID 95 (L): CA 54.141 54.141 53.527 0.614 RESID 95 (L): CB 40.424 40.424 41.351 -0.927 RESID 95 (L): H 7.120 7.120 7.613 -0.493 RESID 96 (K): N 119.941 119.941 119.542 0.399 RESID 96 (K): HA 4.159 4.159 4.159 0.000 RESID 96 (K): C 178.995 178.995 178.057 0.938 RESID 96 (K): CA 58.352 58.352 59.354 -1.002 RESID 96 (K): CB 32.603 32.603 32.436 0.167 RESID 96 (K): H 7.409 7.409 8.130 -0.721 RESID 97 (G): N 115.022 115.022 106.133 8.889 RESID 97 (G): C 173.277 173.277 174.632 -1.355 RESID 97 (G): CA 46.001 46.001 44.356 1.645 RESID 97 (G): H 9.784 9.784 8.521 1.263 RESID 98 (V): N 122.882 122.882 118.632 4.250 RESID 98 (V): HA 4.021 4.021 4.164 -0.143 RESID 98 (V): C 174.697 174.697 175.595 -0.898 RESID 98 (V): CA 62.472 62.472 62.617 -0.145 RESID 98 (V): CB 31.691 31.691 32.326 -0.635 RESID 98 (V): H 8.173 8.173 7.560 0.613 RESID 99 (V): N 130.243 130.243 124.694 5.549 RESID 99 (V): HA 4.237 4.237 4.454 -0.217 RESID 99 (V): C 174.640 174.640 175.251 -0.611 RESID 99 (V): CA 60.758 60.758 59.407 1.351 RESID 99 (V): CB 33.149 33.149 32.739 0.410 RESID 99 (V): H 8.826 8.826 8.408 0.418 RESID 100 (P): HA 4.113 4.113 4.191 -0.078 RESID 100 (P): CA 62.026 62.026 61.486 0.540 RESID 100 (P): CB 31.150 31.150 31.320 -0.170 RESID 101 (K): N 123.142 123.142 120.595 2.547 RESID 101 (K): HA 4.182 4.182 3.842 0.340 RESID 101 (K): C 177.693 177.693 177.502 0.191 RESID 101 (K): CA 57.832 57.832 58.420 -0.588 RESID 101 (K): CB 31.511 31.511 31.576 -0.065 RESID 101 (K): H 8.346 8.346 8.248 0.098 RESID 102 (G): N 115.377 115.377 113.082 2.295 RESID 102 (G): C 175.739 175.739 175.262 0.477 RESID 102 (G): CA 45.333 45.333 44.767 0.566 RESID 102 (G): H 9.344 9.344 8.797 0.547 RESID 103 (W): N 120.309 120.309 121.282 -0.973 RESID 103 (W): HA 4.750 4.750 5.028 -0.278 RESID 103 (W): C 176.818 176.818 176.588 0.230 RESID 103 (W): CA 55.694 55.694 54.168 1.526 RESID 103 (W): CB 28.223 28.223 29.063 -0.840 RESID 103 (W): H 8.275 8.275 8.146 0.129 RESID 104 (E): N 125.509 125.509 122.071 3.438 RESID 104 (E): HA 4.050 4.050 4.018 0.032 RESID 104 (E): C 178.008 178.008 178.340 -0.332 RESID 104 (E): CA 60.353 60.353 59.705 0.648 RESID 104 (E): CB 27.646 27.646 29.305 -1.659 RESID 104 (E): H 9.793 9.793 8.560 1.233 RESID 105 (G): CA 45.626 45.626 45.862 -0.236 RESID 106 (T): N 107.900 107.900 112.766 -4.866 RESID 106 (T): HA 4.286 4.286 4.334 -0.048 RESID 106 (T): C 176.297 176.297 176.287 0.010 RESID 106 (T): CA 62.841 62.841 61.440 1.401 RESID 106 (T): CB 71.647 71.647 69.793 1.854 RESID 106 (T): H 7.708 7.708 7.339 0.369 RESID 107 (G): N 110.957 110.957 111.547 -0.590 RESID 107 (G): C 173.451 173.451 174.258 -0.807 RESID 107 (G): CA 45.403 45.403 45.862 -0.459 RESID 107 (G): H 8.282 8.282 8.182 0.100 RESID 108 (K): N 120.663 120.663 121.405 -0.742 RESID 108 (K): HA 4.495 4.495 4.277 0.218 RESID 108 (K): C 175.925 175.925 175.645 0.280 RESID 108 (K): CA 55.529 55.529 56.056 -0.527 RESID 108 (K): CB 34.895 34.895 33.067 1.828 RESID 108 (K): H 7.783 7.783 7.353 0.430 RESID 109 (T): N 109.589 109.589 113.063 -3.474 RESID 109 (T): HA 4.858 4.858 4.866 -0.008 RESID 109 (T): C 176.465 176.465 176.019 0.446 RESID 109 (T): CA 59.751 59.751 59.979 -0.228 RESID 109 (T): CB 72.983 72.983 72.014 0.969 RESID 109 (T): H 8.642 8.642 7.990 0.652 RESID 110 (W): N 120.044 120.044 122.272 -2.228 RESID 110 (W): HA 4.049 4.049 4.248 -0.199 RESID 110 (W): C 177.135 177.135 178.478 -1.343 RESID 110 (W): CA 61.407 61.407 61.033 0.374 RESID 110 (W): CB 29.801 29.801 28.758 1.043 RESID 110 (W): H 9.185 9.185 8.713 0.472 RESID 111 (D): N 113.992 113.992 120.257 -6.265 RESID 111 (D): HA 4.307 4.307 4.225 0.082 RESID 111 (D): CA 56.257 56.257 57.371 -1.114 RESID 111 (D): CB 40.952 40.952 40.627 0.325 RESID 111 (D): H 8.191 8.191 8.218 -0.027 RESID 112 (D): N 115.237 115.237 118.658 -3.421 RESID 112 (D): HA 4.614 4.614 4.728 -0.114 RESID 112 (D): C 176.390 176.390 176.000 0.390 RESID 112 (D): CA 54.288 54.288 53.178 1.110 RESID 112 (D): CB 42.945 42.945 41.502 1.443 RESID 112 (D): H 7.963 7.963 7.928 0.035 RESID 113 (V): N 125.463 125.463 120.659 4.804 RESID 113 (V): HA 4.166 4.166 4.164 0.002 RESID 113 (V): C 176.328 176.328 175.128 1.200 RESID 113 (V): CA 60.893 60.893 60.248 0.645 RESID 113 (V): CB 32.475 32.475 33.955 -1.480 RESID 113 (V): H 7.611 7.611 7.448 0.163 RESID 114 (P): HA 4.121 4.121 4.232 -0.111 RESID 114 (P): CA 63.780 63.780 63.109 0.670 RESID 114 (P): CB 31.635 31.635 32.039 -0.404 RESID 115 (G): N 104.190 104.190 105.728 -1.538 RESID 115 (G): CA 45.567 45.567 45.041 0.526 RESID 115 (G): H 6.802 6.802 7.441 -0.639 RESID 116 (L): N 121.637 121.637 116.034 5.603 RESID 116 (L): HA 4.485 4.485 4.955 -0.470 RESID 116 (L): CA 55.200 55.200 53.630 1.570 RESID 116 (L): CB 46.027 46.027 44.827 1.200 RESID 116 (L): H 8.846 8.846 8.823 0.023 RESID 117 (G): N 111.343 111.343 106.283 5.060 RESID 117 (G): CA 44.916 44.916 44.557 0.359 RESID 117 (G): H 8.186 8.186 8.264 -0.078 RESID 118 (G): N 109.698 109.698 107.763 1.935 RESID 118 (G): CA 46.111 46.111 44.979 1.132 RESID 118 (G): H 6.950 6.950 7.777 -0.827 RESID 119 (S): N 119.174 119.174 113.931 5.243 RESID 119 (S): CA 60.625 60.625 59.808 0.817 RESID 119 (S): CB 63.514 63.514 63.294 0.220 RESID 119 (S): H 8.707 8.707 8.327 0.380 RESID 120 (T): N 110.487 110.487 108.395 2.092 RESID 120 (T): HA 4.403 4.403 4.659 -0.256 RESID 120 (T): CA 60.078 60.078 59.738 0.340 RESID 120 (T): CB 71.154 71.154 71.978 -0.824 RESID 120 (T): H 7.486 7.486 7.241 0.245 RESID 121 (V): N 119.656 119.656 115.309 4.347 RESID 121 (V): HA 4.902 4.902 4.565 0.337 RESID 121 (V): CA 61.228 61.228 59.275 1.953 RESID 121 (V): CB 34.650 34.650 34.401 0.249 RESID 121 (V): H 8.019 8.019 8.191 -0.172 RESID 122 (A): N 130.711 130.711 127.034 3.677 RESID 122 (A): HA 5.415 5.415 5.486 -0.071 RESID 122 (A): CA 50.630 50.630 49.826 0.804 RESID 122 (A): CB 21.779 21.779 22.182 -0.403 RESID 122 (A): H 8.566 8.566 8.114 0.452 RESID 123 (L): N 119.768 119.768 122.562 -2.794 RESID 123 (L): HA 4.789 4.789 4.773 0.016 RESID 123 (L): C 175.144 175.144 175.083 0.061 RESID 123 (L): CA 53.241 53.241 53.597 -0.356 RESID 123 (L): CB 47.086 47.086 46.088 0.998 RESID 123 (L): H 8.614 8.614 8.784 -0.170 RESID 124 (R): N 122.522 122.522 123.772 -1.250 RESID 124 (R): HA 4.390 4.390 4.977 -0.587 RESID 124 (R): C 175.348 175.348 176.344 -0.996 RESID 124 (R): CA 57.587 57.587 53.897 3.690 RESID 124 (R): CB 31.515 31.515 31.554 -0.039 RESID 124 (R): H 8.621 8.621 8.713 -0.092 RESID 125 (I): N 125.895 125.895 126.675 -0.780 RESID 125 (I): HA 4.010 4.010 4.065 -0.055 RESID 125 (I): C 177.786 177.786 176.453 1.333 RESID 125 (I): CA 63.639 63.639 62.656 0.983 RESID 125 (I): CB 38.747 38.747 37.876 0.871 RESID 125 (I): H 8.600 8.600 8.398 0.202 RESID 126 (G): N 117.324 117.324 115.055 2.269 RESID 126 (G): C 176.688 176.688 174.465 2.223 RESID 126 (G): CA 45.499 45.499 44.999 0.500 RESID 126 (G): H 8.772 8.772 8.962 -0.190 RESID 127 (F): N 121.787 121.787 118.491 3.296 RESID 127 (F): HA 4.537 4.537 4.757 -0.220 RESID 127 (F): C 174.065 174.065 176.178 -2.113 RESID 127 (F): CA 57.652 57.652 56.443 1.209 RESID 127 (F): CB 37.185 37.185 39.493 -2.308 RESID 127 (F): H 7.972 7.972 7.781 0.191 RESID 128 (S): N 114.842 114.842 117.767 -2.925 RESID 128 (S): HA 4.238 4.238 4.224 0.014 RESID 128 (S): CA 64.779 64.779 60.682 4.097 RESID 128 (S): CB 63.417 63.417 63.423 -0.006 RESID 128 (S): H 8.256 8.256 8.682 -0.426 RESID 129 (N): N 116.238 116.238 120.814 -4.576 RESID 129 (N): HA 4.587 4.587 4.839 -0.252 RESID 129 (N): C 173.358 173.358 174.878 -1.520 RESID 129 (N): CA 53.376 53.376 52.264 1.112 RESID 129 (N): CB 38.534 38.534 39.661 -1.127 RESID 129 (N): H 8.390 8.390 8.089 0.301 RESID 130 (K): N 119.498 119.498 122.931 -3.433 RESID 130 (K): HA 3.653 3.653 3.680 -0.027 RESID 130 (K): C 177.507 177.507 177.454 0.053 RESID 130 (K): CA 58.823 58.823 58.315 0.508 RESID 130 (K): CB 33.582 33.582 32.398 1.184 RESID 130 (K): H 7.850 7.850 8.655 -0.805 RESID 131 (G): N 114.608 114.608 114.743 -0.135 RESID 131 (G): C 175.721 175.721 175.529 0.192 RESID 131 (G): CA 44.498 44.498 45.268 -0.770 RESID 131 (G): H 7.986 7.986 8.663 -0.677 RESID 132 (K): N 123.722 123.722 122.968 0.754 RESID 132 (K): HA 4.585 4.585 4.278 0.307 RESID 132 (K): C 174.995 174.995 176.879 -1.884 RESID 132 (K): CA 53.241 53.241 55.020 -1.779 RESID 132 (K): CB 28.473 28.473 30.391 -1.918 RESID 132 (K): H 7.401 7.401 7.325 0.076 RESID 133 (G): N 103.872 103.872 109.176 -5.304 RESID 133 (G): C 172.781 172.781 173.497 -0.716 RESID 133 (G): CA 45.445 45.445 46.293 -0.848 RESID 133 (G): H 7.515 7.515 8.316 -0.801 RESID 134 (H): N 113.790 113.790 112.410 1.380 RESID 134 (H): HA 4.585 4.585 4.748 -0.163 RESID 134 (H): C 173.023 173.023 173.386 -0.363 RESID 134 (H): CA 54.636 54.636 53.813 0.823 RESID 134 (H): CB 33.695 33.695 32.604 1.091 RESID 134 (H): H 7.259 7.259 7.344 -0.085 RESID 135 (D): N 120.750 120.750 119.667 1.083 RESID 135 (D): HA 4.930 4.930 4.581 0.349 RESID 135 (D): CA 53.658 53.658 54.412 -0.754 RESID 135 (D): CB 42.585 42.585 41.100 1.485 RESID 135 (D): H 8.878 8.878 8.384 0.494 RESID 136 (A): N 132.148 132.148 122.942 9.206 RESID 136 (A): HA 4.930 4.930 4.586 0.344 RESID 136 (A): CA 51.840 51.840 51.097 0.743 RESID 136 (A): CB 21.141 21.141 20.662 0.479 RESID 136 (A): H 11.404 11.404 8.236 3.168 RESID 137 (I): N 119.097 119.097 120.234 -1.137 RESID 137 (I): HA 3.954 3.954 3.796 0.158 RESID 137 (I): CA 61.378 61.378 62.936 -1.558 RESID 137 (I): CB 37.922 37.922 38.253 -0.331 RESID 137 (I): H 10.832 10.832 8.773 2.059 RESID 138 (N): N 115.194 115.194 115.117 0.077 RESID 138 (N): HA 4.804 4.804 5.068 -0.264 RESID 138 (N): C 173.990 173.990 175.144 -1.154 RESID 138 (N): CA 54.788 54.788 52.119 2.669 RESID 138 (N): CB 43.631 43.631 40.282 3.349 RESID 138 (N): H 6.590 6.590 7.766 -1.176 RESID 139 (L): N 129.081 129.081 127.853 1.228 RESID 139 (L): HA 3.429 3.429 4.062 -0.633 RESID 139 (L): CA 59.002 59.002 58.154 0.848 RESID 139 (L): CB 44.490 44.490 42.220 2.270 RESID 139 (L): H 9.463 9.463 8.542 0.921 RESID 140 (E): N 117.664 117.664 119.625 -1.961 RESID 140 (E): HA 4.048 4.048 3.993 0.055 RESID 140 (E): CA 58.727 58.727 59.442 -0.715 RESID 140 (E): CB 28.818 28.818 28.410 0.408 RESID 140 (E): H 10.083 10.083 8.090 1.993 RESID 141 (L): N 124.566 124.566 121.582 2.984 RESID 141 (L): HA 4.029 4.029 4.013 0.016 RESID 141 (L): C 177.358 177.358 178.621 -1.263 RESID 141 (L): CA 59.178 59.178 57.712 1.466 RESID 141 (L): CB 42.310 42.310 41.985 0.325 RESID 141 (L): H 9.539 9.539 8.878 0.661 RESID 142 (H): N 116.369 116.369 119.816 -3.447 RESID 142 (H): HA 4.020 4.020 4.150 -0.130 RESID 142 (H): CA 59.686 59.686 59.848 -0.162 RESID 142 (H): CB 28.870 28.870 29.998 -1.129 RESID 142 (H): H 7.484 7.484 8.365 -0.881 RESID 143 (E): N 113.398 113.398 117.416 -4.018 RESID 143 (E): HA 4.455 4.455 4.234 0.221 RESID 143 (E): CA 58.471 58.471 58.736 -0.265 RESID 143 (E): CB 28.903 28.903 28.877 0.026 RESID 143 (E): H 9.064 9.064 8.600 0.464 RESID 144 (T): N 115.773 115.773 116.834 -1.061 RESID 144 (T): HA 3.717 3.717 3.977 -0.260 RESID 144 (T): CA 68.006 68.006 66.460 1.546 RESID 144 (T): CB 66.676 66.676 68.522 -1.847 RESID 144 (T): H 7.902 7.902 8.215 -0.313 RESID 145 (A): N 124.280 124.280 123.942 0.338 RESID 145 (A): HA 2.887 2.887 3.686 -0.799 RESID 145 (A): C 179.572 179.572 179.284 0.288 RESID 145 (A): CA 55.402 55.402 54.800 0.602 RESID 145 (A): CB 19.833 19.833 17.728 2.105 RESID 145 (A): H 7.686 7.686 8.351 -0.665 RESID 146 (H): N 113.103 113.103 116.643 -3.540 RESID 146 (H): HA 4.597 4.597 4.213 0.384 RESID 146 (H): CA 58.239 58.239 59.567 -1.328 RESID 146 (H): CB 28.597 28.597 29.560 -0.963 RESID 146 (H): H 7.046 7.046 8.085 -1.039 RESID 147 (A): N 122.065 122.065 122.075 -0.010 RESID 147 (A): HA 4.623 4.623 4.095 0.528 RESID 147 (A): CA 54.435 54.435 54.971 -0.536 RESID 147 (A): CB 18.252 18.252 18.404 -0.152 RESID 147 (A): H 7.078 7.078 7.361 -0.283 RESID 148 (I): N 119.522 119.522 119.415 0.107 RESID 148 (I): HA 3.223 3.223 3.461 -0.238 RESID 148 (I): CA 65.890 65.890 65.662 0.229 RESID 148 (I): CB 37.750 37.750 37.517 0.233 RESID 148 (I): H 8.048 8.048 7.876 0.172 RESID 149 (D): N 118.490 118.490 119.653 -1.163 RESID 149 (D): HA 3.791 3.791 3.846 -0.055 RESID 149 (D): C 176.744 176.744 178.331 -1.587 RESID 149 (D): CA 56.707 56.707 57.387 -0.680 RESID 149 (D): CB 41.799 41.799 40.554 1.245 RESID 149 (D): H 8.608 8.608 8.292 0.316 RESID 150 (H): N 112.270 112.270 116.559 -4.289 RESID 150 (H): HA 4.511 4.511 4.667 -0.156 RESID 150 (H): C 175.981 175.981 177.487 -1.506 RESID 150 (H): CA 58.672 58.672 58.766 -0.094 RESID 150 (H): CB 30.069 30.069 30.826 -0.757 RESID 150 (H): H 7.653 7.653 7.786 -0.133 RESID 151 (I): N 115.565 115.565 119.089 -3.524 RESID 151 (I): HA 3.574 3.574 4.167 -0.593 RESID 151 (I): C 176.762 176.762 176.943 -0.181 RESID 151 (I): CA 62.559 62.559 63.205 -0.646 RESID 151 (I): CB 37.993 37.993 39.258 -1.265 RESID 151 (I): H 8.705 8.705 7.978 0.727 RESID 152 (V): N 117.023 117.023 119.182 -2.159 RESID 152 (V): HA 3.839 3.839 3.827 0.012 RESID 152 (V): C 177.153 177.153 177.230 -0.077 RESID 152 (V): CA 64.449 64.449 65.469 -1.020 RESID 152 (V): CB 31.923 31.923 32.151 -0.229 RESID 152 (V): H 7.289 7.289 7.666 -0.377 RESID 153 (L): N 115.156 115.156 119.285 -4.129 RESID 153 (L): HA 4.458 4.458 4.268 0.190 RESID 153 (L): C 176.502 176.502 176.417 0.085 RESID 153 (L): CA 53.239 53.239 54.926 -1.687 RESID 153 (L): CB 41.684 41.684 41.624 0.060 RESID 153 (L): H 7.547 7.547 7.906 -0.359 RESID 154 (N): N 114.633 114.633 115.428 -0.795 RESID 154 (N): HA 4.133 4.133 4.414 -0.281 RESID 154 (N): C 174.046 174.046 174.339 -0.293 RESID 154 (N): CA 54.198 54.198 53.754 0.444 RESID 154 (N): CB 38.025 38.025 36.617 1.407 RESID 154 (N): H 7.167 7.167 7.624 -0.457 RESID 155 (D): N 114.010 114.010 114.277 -0.267 RESID 155 (D): HA 3.836 3.836 3.972 -0.136 RESID 155 (D): C 177.153 177.153 176.802 0.351 RESID 155 (D): CA 54.958 54.958 54.898 0.060 RESID 155 (D): CB 38.364 38.364 39.830 -1.466 RESID 155 (D): H 9.049 9.049 8.072 0.977 RESID 156 (I): N 123.991 123.991 123.234 0.757 RESID 156 (I): HA 4.054 4.054 3.704 0.350 RESID 156 (I): C 178.009 178.009 176.528 1.481 RESID 156 (I): CA 63.549 63.549 63.130 0.419 RESID 156 (I): CB 37.559 37.559 37.724 -0.165 RESID 156 (I): H 6.459 6.459 8.009 -1.550 RESID 157 (S): N 122.663 122.663 118.003 4.660 RESID 157 (S): HA 3.319 3.319 3.666 -0.347 RESID 157 (S): C 177.153 177.153 175.666 1.487 RESID 157 (S): CA 60.308 60.308 61.344 -1.036 RESID 157 (S): CB 60.800 60.800 62.827 -2.026 RESID 157 (S): H 9.063 9.063 7.642 1.421 RESID 158 (K): N 116.410 116.410 118.901 -2.491 RESID 158 (K): HA 4.377 4.377 4.334 0.043 RESID 158 (K): C 177.153 177.153 177.404 -0.251 RESID 158 (K): CA 55.177 55.177 56.773 -1.596 RESID 158 (K): CB 32.322 32.322 32.157 0.165 RESID 158 (K): H 7.272 7.272 8.178 -0.906 RESID 159 (S): N 116.638 116.638 116.268 0.370 RESID 159 (S): HA 4.349 4.349 4.345 0.004 RESID 159 (S): C 174.921 174.921 175.691 -0.770 RESID 159 (S): CA 58.340 58.340 56.986 1.354 RESID 159 (S): CB 65.902 65.902 64.329 1.573 RESID 159 (S): H 7.961 7.961 7.616 0.345 RESID 160 (A): N 125.438 125.438 128.904 -3.466 RESID 160 (A): HA 4.051 4.051 4.160 -0.109 RESID 160 (A): CA 55.490 55.490 55.024 0.466 RESID 160 (A): CB 17.891 17.891 18.942 -1.051 RESID 160 (A): H 9.104 9.104 8.873 0.231 RESID 161 (Q): N 115.908 115.908 118.124 -2.216 RESID 161 (Q): HA 4.068 4.068 4.050 0.018 RESID 161 (Q): C 178.493 178.493 177.995 0.498 RESID 161 (Q): CA 59.003 59.003 58.350 0.653 RESID 161 (Q): CB 27.982 27.982 27.943 0.039 RESID 161 (Q): H 8.868 8.868 8.421 0.447 RESID 162 (F): N 119.341 119.341 120.660 -1.319 RESID 162 (F): HA 3.822 3.822 3.994 -0.172 RESID 162 (F): C 176.967 176.967 176.681 0.286 RESID 162 (F): CA 61.534 61.534 60.075 1.459 RESID 162 (F): CB 39.104 39.104 38.645 0.459 RESID 162 (F): H 7.836 7.836 8.365 -0.529 RESID 163 (K): N 119.558 119.558 119.916 -0.358 RESID 163 (K): HA 3.808 3.808 4.031 -0.223 RESID 163 (K): C 178.958 178.958 178.985 -0.027 RESID 163 (K): CA 60.893 60.893 59.470 1.423 RESID 163 (K): CB 31.421 31.421 32.035 -0.614 RESID 163 (K): H 8.566 8.566 7.678 0.888 RESID 164 (Q): N 116.718 116.718 116.897 -0.179 RESID 164 (Q): HA 4.040 4.040 4.068 -0.028 RESID 164 (Q): C 178.344 178.344 178.035 0.309 RESID 164 (Q): CA 58.396 58.396 58.035 0.361 RESID 164 (Q): CB 28.451 28.451 28.187 0.264 RESID 164 (Q): H 7.521 7.521 7.871 -0.350 RESID 165 (I): N 121.324 121.324 118.207 3.117 RESID 165 (I): HA 3.343 3.343 3.865 -0.522 RESID 165 (I): C 177.730 177.730 177.510 0.220 RESID 165 (I): CA 65.350 65.350 63.692 1.658 RESID 165 (I): CB 38.083 38.083 38.184 -0.101 RESID 165 (I): H 6.880 6.880 7.024 -0.144 RESID 166 (F): N 121.586 121.586 121.912 -0.326 RESID 166 (F): HA 3.449 3.449 3.659 -0.210 RESID 166 (F): C 177.228 177.228 177.086 0.142 RESID 166 (F): CA 59.661 59.661 60.028 -0.367 RESID 166 (F): CB 38.731 38.731 38.373 0.358 RESID 166 (F): H 8.541 8.541 8.323 0.218 RESID 167 (A): N 121.948 121.948 120.297 1.651 RESID 167 (A): HA 3.555 3.555 3.749 -0.194 RESID 167 (A): C 178.623 178.623 178.281 0.342 RESID 167 (A): CA 54.428 54.428 54.225 0.203 RESID 167 (A): CB 17.959 17.959 18.122 -0.163 RESID 167 (A): H 8.171 8.171 8.159 0.012 RESID 168 (K): N 115.207 115.207 117.713 -2.506 RESID 168 (K): HA 4.202 4.202 4.220 -0.017 RESID 168 (K): C 178.697 178.697 178.292 0.405 RESID 168 (K): CA 57.524 57.524 58.287 -0.763 RESID 168 (K): CB 34.032 34.032 33.167 0.865 RESID 168 (K): H 6.942 6.942 7.493 -0.551 RESID 169 (E): N 116.644 116.644 115.987 0.657 RESID 169 (E): HA 4.277 4.277 4.636 -0.359 RESID 169 (E): C 176.632 176.632 178.162 -1.530 RESID 169 (E): CA 57.501 57.501 56.732 0.769 RESID 169 (E): CB 31.061 31.061 31.265 -0.204 RESID 169 (E): H 8.353 8.353 8.375 -0.022 RESID 170 (G): N 105.844 105.844 108.868 -3.024 RESID 170 (G): C 172.799 172.799 174.408 -1.609 RESID 170 (G): CA 45.537 45.537 46.203 -0.666 RESID 170 (G): H 7.613 7.613 7.580 0.033 RESID 171 (R): N 114.317 114.317 116.776 -2.459 RESID 171 (R): HA 4.273 4.273 4.484 -0.211 RESID 171 (R): C 179.293 179.293 176.687 2.606 RESID 171 (R): CA 55.987 55.987 56.150 -0.163 RESID 171 (R): CB 29.044 29.044 30.634 -1.590 RESID 171 (R): H 7.376 7.376 8.019 -0.643 RESID 172 (S): N 116.379 116.379 116.828 -0.449 RESID 172 (S): HA 4.238 4.238 4.270 -0.032 RESID 172 (S): C 173.506 173.506 175.389 -1.883 RESID 172 (S): CA 60.784 60.784 61.098 -0.314 RESID 172 (S): CB 64.029 64.029 63.074 0.955 RESID 172 (S): H 8.010 8.010 7.842 0.168 RESID 173 (L): N 121.770 121.770 120.722 1.048 RESID 173 (L): HA 4.437 4.437 4.195 0.242 RESID 173 (L): C 177.135 177.135 176.200 0.935 RESID 173 (L): CA 53.196 53.196 56.959 -3.763 RESID 173 (L): CB 42.945 42.945 42.688 0.257 RESID 173 (L): H 9.088 9.088 7.659 1.429 RESID 174 (G): N 107.190 107.190 103.671 3.519 RESID 174 (G): C 172.948 172.948 172.681 0.267 RESID 174 (G): CA 44.128 44.128 44.252 -0.124 RESID 174 (G): H 7.469 7.469 7.853 -0.384 RESID 175 (N): N 118.367 118.367 115.934 2.433 RESID 175 (N): HA 4.470 4.470 4.426 0.044 RESID 175 (N): CA 52.746 52.746 53.667 -0.921 RESID 175 (N): CB 37.257 37.257 38.375 -1.118 RESID 175 (N): H 8.703 8.703 8.721 -0.018 RESID 176 (V): N 112.568 112.568 113.886 -1.318 RESID 176 (V): HA 3.465 3.465 3.800 -0.335 RESID 176 (V): C 177.265 177.265 176.833 0.432 RESID 176 (V): CA 66.565 66.565 64.998 1.567 RESID 176 (V): CB 31.630 31.630 31.656 -0.026 RESID 176 (V): H 8.228 8.228 8.411 -0.183 RESID 177 (N): N 117.588 117.588 117.310 0.278 RESID 177 (N): HA 4.678 4.678 4.547 0.131 RESID 177 (N): C 173.190 173.190 175.910 -2.720 RESID 177 (N): CA 53.826 53.826 55.245 -1.419 RESID 177 (N): CB 37.790 37.790 38.131 -0.341 RESID 177 (N): H 8.642 8.642 8.092 0.550 RESID 178 (Y): N 119.568 119.568 119.806 -0.238 RESID 178 (Y): HA 4.914 4.914 4.681 0.233 RESID 178 (Y): CA 59.609 59.609 60.206 -0.597 RESID 178 (Y): CB 41.395 41.395 40.874 0.521 RESID 178 (Y): H 8.018 8.018 8.024 -0.006 RESID 179 (L): N 118.867 118.867 118.049 0.818 RESID 179 (L): HA 4.116 4.116 4.462 -0.346 RESID 179 (L): CA 57.857 57.857 56.699 1.158 RESID 179 (L): CB 41.804 41.804 42.012 -0.208 RESID 179 (L): H 8.437 8.437 8.584 -0.147 RESID 180 (G): N 93.079 93.079 105.861 -12.782 RESID 180 (G): CA 45.666 45.666 46.490 -0.824 RESID 180 (G): H 6.538 6.538 7.995 -1.457 RESID 181 (V): N 116.071 116.071 118.545 -2.474 RESID 181 (V): HA 4.071 4.071 4.074 -0.003 RESID 181 (V): C 175.014 175.014 175.292 -0.278 RESID 181 (V): CA 62.661 62.661 62.947 -0.285 RESID 181 (V): CB 34.392 34.392 32.519 1.873 RESID 181 (V): H 6.878 6.878 7.523 -0.645 RESID 182 (Y): N 120.167 120.167 116.940 3.227 RESID 182 (Y): HA 5.113 5.113 4.943 0.170 RESID 182 (Y): C 173.916 173.916 173.340 0.576 RESID 182 (Y): CA 54.006 54.006 55.384 -1.378 RESID 182 (Y): CB 38.983 38.983 39.603 -0.620 RESID 182 (Y): H 7.172 7.172 7.642 -0.470 RESID 183 (P): HA 3.543 3.543 3.564 -0.021 RESID 183 (P): CA 65.350 65.350 64.395 0.955 RESID 183 (P): CB 30.310 30.310 32.067 -1.757 RESID 184 (E): N 117.726 117.726 118.007 -0.281 RESID 184 (E): HA 4.168 4.168 3.959 0.209 RESID 184 (E): C 180.893 180.893 178.278 2.615 RESID 184 (E): CA 59.139 59.139 59.557 -0.418 RESID 184 (E): CB 27.376 27.376 28.179 -0.803 RESID 184 (E): H 10.713 10.713 8.709 2.004 RESID 185 (E): N 120.258 120.258 120.001 0.257 RESID 185 (E): HA 4.636 4.636 4.259 0.377 RESID 185 (E): CA 57.698 57.698 58.850 -1.152 RESID 185 (E): CB 28.284 28.284 29.346 -1.062 RESID 185 (E): H 7.568 7.568 7.722 -0.154 RESID 186 (F): N 120.489 120.489 121.530 -1.041 RESID 186 (F): HA 4.425 4.425 4.310 0.115 RESID 186 (F): C 178.754 178.754 177.434 1.320 RESID 186 (F): CA 62.837 62.837 60.679 2.158 RESID 186 (F): CB 39.254 39.254 39.005 0.249 RESID 186 (F): H 8.083 8.083 7.642 0.441 RESID 187 (F): N 119.450 119.450 121.663 -2.213 RESID 187 (F): HA 3.517 3.517 3.970 -0.453 RESID 187 (F): C 175.051 175.051 176.715 -1.664 RESID 187 (F): CA 62.817 62.817 61.665 1.152 RESID 187 (F): CB 39.434 39.434 38.848 0.586 RESID 187 (F): H 9.290 9.290 8.746 0.544 RESID 188 (A): N 120.314 120.314 120.838 -0.524 RESID 188 (A): HA 3.347 3.347 3.524 -0.177 RESID 188 (A): C 178.270 178.270 179.236 -0.966 RESID 188 (A): CA 54.429 54.429 54.951 -0.522 RESID 188 (A): CB 15.422 15.422 17.422 -2.000 RESID 188 (A): H 7.053 7.053 8.160 -1.107 RESID 189 (E): N 117.628 117.628 119.547 -1.919 RESID 189 (E): HA 4.627 4.627 4.212 0.415 RESID 189 (E): C 179.311 179.311 178.801 0.510 RESID 189 (E): CA 58.192 58.192 59.168 -0.976 RESID 189 (E): CB 30.877 30.877 29.682 1.195 RESID 189 (E): H 8.455 8.455 8.539 -0.084 RESID 190 (S): N 116.773 116.773 116.306 0.467 RESID 190 (S): HA 3.719 3.719 4.274 -0.555 RESID 190 (S): C 175.377 175.377 176.386 -1.009 RESID 190 (S): CA 63.539 63.539 61.791 1.748 RESID 190 (S): CB 61.831 61.831 62.501 -0.670 RESID 190 (S): H 8.292 8.292 8.106 0.186 RESID 191 (F): N 123.881 123.881 123.051 0.830 RESID 191 (F): HA 3.490 3.490 3.607 -0.117 RESID 191 (F): C 176.871 176.871 176.493 0.378 RESID 191 (F): CA 61.614 61.614 61.264 0.350 RESID 191 (F): CB 39.331 39.331 38.420 0.911 RESID 191 (F): H 8.204 8.204 8.147 0.057 RESID 192 (A): N 119.956 119.956 122.047 -2.091 RESID 192 (A): HA 4.044 4.044 3.996 0.048 RESID 192 (A): C 178.902 178.902 179.462 -0.560 RESID 192 (A): CA 55.939 55.939 55.240 0.699 RESID 192 (A): CB 17.827 17.827 17.866 -0.039 RESID 192 (A): H 7.940 7.940 8.108 -0.168 RESID 193 (Y): N 116.693 116.693 117.798 -1.105 RESID 193 (Y): HA 3.742 3.742 4.216 -0.474 RESID 193 (Y): C 178.863 178.863 178.456 0.407 RESID 193 (Y): CA 61.974 61.974 62.159 -0.185 RESID 193 (Y): CB 39.254 39.254 37.864 1.389 RESID 193 (Y): H 8.768 8.768 8.267 0.501 RESID 194 (Y): N 118.118 118.118 118.103 0.015 RESID 194 (Y): HA 3.456 3.456 4.203 -0.747 RESID 194 (Y): C 177.842 177.842 177.563 0.279 RESID 194 (Y): CA 61.927 61.927 60.513 1.414 RESID 194 (Y): CB 38.190 38.190 37.865 0.325 RESID 194 (Y): H 8.578 8.578 8.218 0.360 RESID 195 (Y): N 110.741 110.741 115.118 -4.377 RESID 195 (Y): HA 4.285 4.285 4.303 -0.018 RESID 195 (Y): C 176.558 176.558 177.245 -0.687 RESID 195 (Y): CA 60.578 60.578 59.768 0.810 RESID 195 (Y): CB 40.563 40.563 38.880 1.683 RESID 195 (Y): H 7.407 7.407 7.863 -0.456 RESID 196 (L): N 123.204 123.204 119.990 3.214 RESID 196 (L): HA 3.936 3.936 4.161 -0.225 RESID 196 (L): C 175.572 175.572 176.817 -1.245 RESID 196 (L): CA 60.628 60.628 56.438 4.190 RESID 196 (L): CB 39.074 39.074 42.366 -3.292 RESID 196 (L): H 8.020 8.020 8.309 -0.289 RESID 197 (N): N 108.934 108.934 110.527 -1.593 RESID 197 (N): HA 4.531 4.531 4.797 -0.266 RESID 197 (N): C 174.400 174.400 174.460 -0.060 RESID 197 (N): CA 52.724 52.724 52.852 -0.128 RESID 197 (N): CB 38.972 38.972 38.903 0.069 RESID 197 (N): H 7.504 7.504 7.660 -0.156 RESID 198 (Q): N 115.806 115.806 118.695 -2.889 RESID 198 (Q): HA 4.762 4.762 4.121 0.641 RESID 198 (Q): C 177.953 177.953 177.201 0.752 RESID 198 (Q): CA 58.778 58.778 59.530 -0.752 RESID 198 (Q): CB 28.809 28.809 28.443 0.366 RESID 198 (Q): H 8.529 8.529 8.832 -0.303 RESID 199 (D): N 121.708 121.708 118.487 3.221 RESID 199 (D): HA 4.433 4.433 4.386 0.047 RESID 199 (D): C 179.572 179.572 178.076 1.496 RESID 199 (D): CA 57.520 57.520 57.436 0.084 RESID 199 (D): CB 40.797 40.797 40.712 0.084 RESID 199 (D): H 8.224 8.224 8.175 0.049 RESID 200 (T): N 115.219 115.219 113.674 1.545 RESID 200 (T): HA 3.934 3.934 4.017 -0.083 RESID 200 (T): CA 65.926 65.926 66.234 -0.308 RESID 200 (T): CB 69.726 69.726 68.739 0.987 RESID 200 (T): H 8.976 8.976 8.177 0.799 RESID 201 (N): N 124.674 124.674 120.793 3.881 RESID 201 (N): HA 4.007 4.007 4.403 -0.396 RESID 201 (N): C 176.632 176.632 177.233 -0.601 RESID 201 (N): CA 59.048 59.048 56.239 2.809 RESID 201 (N): CB 39.794 39.794 37.339 2.455 RESID 201 (N): H 8.195 8.195 8.415 -0.220 RESID 202 (S): N 113.621 113.621 117.495 -3.874 RESID 202 (S): HA 4.007 4.007 3.965 0.042 RESID 202 (S): C 177.153 177.153 176.320 0.833 RESID 202 (S): CA 61.671 61.671 62.367 -0.696 RESID 202 (S): CB 62.751 62.751 62.892 -0.141 RESID 202 (S): H 8.104 8.104 8.105 -0.001 RESID 203 (K): N 123.785 123.785 123.083 0.702 RESID 203 (K): HA 4.076 4.076 3.994 0.082 RESID 203 (K): C 178.754 178.754 178.459 0.295 RESID 203 (K): CA 59.060 59.060 59.097 -0.037 RESID 203 (K): CB 31.962 31.962 32.326 -0.364 RESID 203 (K): H 8.168 8.168 7.674 0.494 RESID 204 (L): N 120.459 120.459 119.574 0.885 RESID 204 (L): HA 3.857 3.857 4.197 -0.340 RESID 204 (L): C 176.934 176.934 178.657 -1.723 RESID 204 (L): CA 58.546 58.546 57.054 1.492 RESID 204 (L): CB 41.573 41.573 41.132 0.441 RESID 204 (L): H 8.355 8.355 8.185 0.170 RESID 205 (K): N 117.936 117.936 120.095 -2.159 RESID 205 (K): HA 3.054 3.054 3.790 -0.736 RESID 205 (K): C 177.376 177.376 178.695 -1.319 RESID 205 (K): CA 59.609 59.609 58.836 0.774 RESID 205 (K): CB 32.115 32.115 31.748 0.367 RESID 205 (K): H 7.679 7.679 8.150 -0.471 RESID 206 (S): N 108.602 108.602 114.190 -5.588 RESID 206 (S): HA 4.119 4.119 4.276 -0.157 RESID 206 (S): C 175.683 175.683 175.722 -0.039 RESID 206 (S): CA 60.173 60.173 60.518 -0.345 RESID 206 (S): CB 63.504 63.504 63.484 0.020 RESID 206 (S): H 7.323 7.323 7.544 -0.221 RESID 207 (A): N 121.983 121.983 123.749 -1.766 RESID 207 (A): HA 4.297 4.297 4.371 -0.074 RESID 207 (A): C 178.381 178.381 177.584 0.797 RESID 207 (A): CA 54.467 54.467 53.797 0.670 RESID 207 (A): CB 20.438 20.438 20.125 0.313 RESID 207 (A): H 8.249 8.249 7.653 0.596 RESID 208 (C): N 113.484 113.484 116.358 -2.874 RESID 208 (C): HA 4.547 4.547 5.241 -0.694 RESID 208 (C): C 171.088 171.088 173.323 -2.235 RESID 208 (C): CA 55.009 55.009 56.213 -1.204 RESID 208 (C): CB 28.901 28.901 27.093 1.808 RESID 208 (C): H 8.628 8.628 8.375 0.253 RESID 209 (P): HA 4.338 4.338 4.383 -0.045 RESID 209 (P): CA 65.618 65.618 65.731 -0.113 RESID 209 (P): CB 32.028 32.028 32.021 0.007 RESID 210 (Q): N 122.597 122.597 117.777 4.820 RESID 210 (Q): HA 4.242 4.242 4.230 0.012 RESID 210 (Q): C 180.502 180.502 178.991 1.511 RESID 210 (Q): CA 59.678 59.678 58.825 0.853 RESID 210 (Q): CB 28.811 28.811 28.340 0.471 RESID 210 (Q): H 11.292 11.292 8.561 2.731 RESID 211 (T): N 125.894 125.894 117.504 8.390 RESID 211 (T): HA 3.715 3.715 4.232 -0.517 RESID 211 (T): CA 68.906 68.906 67.254 1.652 RESID 211 (T): CB 68.001 68.001 69.079 -1.078 RESID 211 (T): H 10.185 10.185 9.095 1.090 RESID 212 (Y): N 122.353 122.353 122.860 -0.507 RESID 212 (Y): HA 3.725 3.725 4.599 -0.874 RESID 212 (Y): C 177.135 177.135 177.494 -0.359 RESID 212 (Y): CA 63.414 63.414 61.984 1.430 RESID 212 (Y): CB 39.344 39.344 38.459 0.885 RESID 212 (Y): H 9.081 9.081 8.517 0.564 RESID 213 (S): N 112.623 112.623 115.368 -2.745 RESID 213 (S): HA 4.318 4.318 4.322 -0.004 RESID 213 (S): C 176.260 176.260 177.085 -0.825 RESID 213 (S): CA 61.818 61.818 61.127 0.691 RESID 213 (S): CB 62.752 62.752 63.041 -0.289 RESID 213 (S): H 8.164 8.164 8.268 -0.104 RESID 214 (F): N 123.428 123.428 123.126 0.302 RESID 214 (F): HA 4.194 4.194 4.429 -0.235 RESID 214 (F): C 178.195 178.195 176.709 1.486 RESID 214 (F): CA 61.576 61.576 61.369 0.207 RESID 214 (F): CB 39.614 39.614 39.785 -0.171 RESID 214 (F): H 8.374 8.374 8.298 0.076 RESID 215 (L): N 119.958 119.958 120.073 -0.115 RESID 215 (L): HA 3.683 3.683 3.913 -0.230 RESID 215 (L): C 179.981 179.981 178.548 1.433 RESID 215 (L): CA 57.697 57.697 58.161 -0.464 RESID 215 (L): CB 40.784 40.784 41.693 -0.909 RESID 215 (L): H 8.444 8.444 8.884 -0.440 RESID 216 (Q): N 121.480 121.480 118.659 2.821 RESID 216 (Q): HA 3.771 3.771 3.946 -0.175 RESID 216 (Q): C 179.051 179.051 177.482 1.569 RESID 216 (Q): CA 59.225 59.225 58.933 0.292 RESID 216 (Q): CB 29.684 29.684 28.017 1.667 RESID 216 (Q): H 8.502 8.502 8.705 -0.203 RESID 217 (N): N 116.472 116.472 117.019 -0.547 RESID 217 (N): HA 4.327 4.327 4.573 -0.246 RESID 217 (N): C 177.562 177.562 176.941 0.621 RESID 217 (N): CA 55.639 55.639 55.305 0.334 RESID 217 (N): CB 38.444 38.444 39.007 -0.563 RESID 217 (N): H 8.044 8.044 7.562 0.482 RESID 218 (L): N 121.399 121.399 120.178 1.221 RESID 218 (L): HA 3.842 3.842 4.081 -0.239 RESID 218 (L): C 177.414 177.414 178.712 -1.298 RESID 218 (L): CA 56.948 56.948 57.303 -0.354 RESID 218 (L): CB 42.894 42.894 42.083 0.812 RESID 218 (L): H 7.589 7.589 7.679 -0.090 RESID 219 (A): N 117.806 117.806 117.623 0.183 RESID 219 (A): HA 3.891 3.891 4.740 -0.849 RESID 219 (A): C 176.409 176.409 177.167 -0.758 RESID 219 (A): CA 52.398 52.398 51.806 0.591 RESID 219 (A): CB 18.638 18.638 18.955 -0.317 RESID 219 (A): H 6.789 6.789 8.180 -1.391 N HA C CA CB H RESID 30 (T): -1.658 0.102 -0.361 -3.305 0.704 0.519 RESID 31 (I): 1.616 -0.106 -0.372 -0.175 -0.337 0.292 RESID 32 (Q): 0.728 -0.134 -0.167 -0.109 -0.412 0.225 RESID 33 (Q): -0.776 0.131 0.084 -0.330 -0.561 -0.169 RESID 34 (N): 2.280 -0.194 0.582 0.286 -1.136 0.134 RESID 35 (K): 2.037 -0.241 0.869 0.989 -0.759 0.504 RESID 36 (D): 2.968 -0.167 2.198 0.874 -1.333 0.374 RESID 37 (T): 4.436 -0.148 0.257 0.494 -1.340 0.732 RESID 38 (L): -2.599 -0.057 0.724 0.086 -0.128 0.104 RESID 39 (S): 3.530 0.251 -0.230 0.982 -0.317 0.206 RESID 40 (Q): 0.914 0.082 -1.388 -1.279 -0.251 -0.030 RESID 41 (I): 6.063 -0.110 -1.106 1.533 1.159 -0.201 RESID 42 (V): -2.247 -0.123 0.433 0.364 -1.274 0.074 RESID 43 (V): 7.731 -0.343 1.135 0.627 -1.785 0.345 RESID 44 (F): 0.781 -0.460 -0.810 1.679 -1.040 0.102 RESID 45 (P): ----- -0.024 ----- -0.291 -0.534 ----- RESID 46 (T): -4.907 -0.002 -0.281 -0.996 0.387 -0.763 RESID 47 (G): -0.590 ----- 0.074 0.449 ----- 0.082 RESID 48 (N): ----- -0.052 ----- -0.193 -0.497 ----- RESID 49 (Y): -3.583 -0.288 -0.800 -0.442 -1.688 -0.494 RESID 50 (D): -6.374 -0.184 -1.596 -1.501 -1.335 -0.073 RESID 51 (K): 3.919 -0.208 0.669 -0.086 0.274 -0.298 RESID 52 (N): 0.198 -0.188 0.542 0.492 -0.099 -0.428 RESID 53 (E): 1.778 0.174 0.017 -1.793 -1.091 0.167 RESID 54 (A): -1.207 0.073 -0.026 -0.012 0.182 0.461 RESID 55 (N): -3.397 -0.080 0.318 -0.752 -0.904 -0.344 RESID 56 (A): 1.725 -0.001 0.365 0.511 -0.326 0.045 RESID 57 (M): -1.815 0.019 0.494 0.059 1.714 -0.206 RESID 58 (V): 0.600 -0.216 -0.553 0.594 -0.226 -0.549 RESID 59 (N): -1.105 -0.242 0.808 -0.360 -0.998 -0.331 RESID 60 (R): -0.138 0.051 0.403 1.381 0.567 -0.388 RESID 61 (L): 1.233 -0.338 -1.010 0.731 1.004 -0.218 RESID 62 (A): -4.214 -0.418 -2.878 -1.059 -1.132 -0.445 RESID 63 (N): 0.054 -0.039 1.100 -0.390 1.417 -0.417 RESID 64 (I): 1.085 -1.703 -2.858 0.316 -0.531 0.160 RESID 65 (D): ----- -0.498 ----- 2.410 -0.513 -3.218 RESID 66 (G): 2.578 ----- -0.116 0.910 ----- 0.348 RESID 67 (K): -1.451 0.103 1.734 0.454 -0.095 0.595 RESID 68 (Y): -2.624 0.105 0.092 -1.829 0.096 -0.014 RESID 69 (L): -3.670 -0.111 -0.656 0.049 0.215 -0.606 RESID 70 (N): -0.128 -0.133 0.552 0.180 -0.525 0.199 RESID 71 (A): -2.178 0.103 1.160 0.065 0.750 -0.332 RESID 72 (L): 1.525 -0.069 -0.386 0.765 -0.839 -0.098 RESID 73 (K): -1.125 0.151 0.991 -0.219 -0.236 -0.272 RESID 74 (Q): 2.991 -0.134 -1.045 0.070 -0.604 0.076 RESID 75 (N): -0.613 -0.211 -1.189 0.473 1.035 -0.333 RESID 76 (N): 0.823 0.107 -0.384 0.064 0.591 -0.109 RESID 77 (L): 0.098 -0.155 0.225 -0.069 -1.404 -0.030 RESID 78 (K): -0.224 0.262 ----- -1.433 -2.127 -0.396 RESID 79 (I): 0.384 -0.127 -0.599 1.314 1.599 -0.359 RESID 80 (K): -0.728 -0.115 0.084 0.954 -0.545 -0.350 RESID 81 (L): -3.732 0.065 1.446 -0.476 -2.254 -0.180 RESID 82 (L): 0.595 -0.196 2.388 -0.570 -0.883 0.201 RESID 83 (S): 0.199 0.013 -0.770 -0.274 0.160 0.230 RESID 84 (G): 2.743 ----- -1.655 0.144 ----- -0.706 RESID 85 (K): -3.041 -0.220 1.139 0.190 1.170 -0.071 RESID 86 (L): -0.149 -0.453 -0.704 0.225 0.626 1.065 RESID 87 (T): -9.144 -0.684 -1.865 -2.634 -0.622 -1.590 RESID 88 (D): -3.358 -0.050 1.352 0.661 -0.553 -0.736 RESID 89 (E): -2.041 -0.174 0.480 -0.680 0.391 -0.399 RESID 90 (K): -2.674 -0.056 0.507 -0.023 -0.287 -0.116 RESID 91 (E): -1.361 0.033 -1.480 -0.261 -1.153 1.482 RESID 92 (Y): 1.294 0.348 0.139 0.457 0.265 -0.416 RESID 93 (A): 1.116 -0.158 2.418 0.920 -0.866 -0.134 RESID 94 (Y): 3.143 -0.281 0.010 1.919 -1.635 0.418 RESID 95 (L): 1.244 -0.540 0.143 0.614 -0.927 -0.493 RESID 96 (K): 0.399 0.000 0.938 -1.002 0.167 -0.721 RESID 97 (G): 8.889 ----- -1.355 1.645 ----- 1.263 RESID 98 (V): 4.250 -0.143 -0.898 -0.145 -0.635 0.613 RESID 99 (V): 5.549 -0.217 -0.611 1.351 0.410 0.418 RESID 100 (P): ----- -0.078 ----- 0.540 -0.170 ----- RESID 101 (K): 2.547 0.340 0.191 -0.588 -0.065 0.098 RESID 102 (G): 2.295 ----- 0.477 0.566 ----- 0.547 RESID 103 (W): -0.973 -0.278 0.230 1.526 -0.840 0.129 RESID 104 (E): 3.438 0.032 -0.332 0.648 -1.659 1.233 RESID 105 (G): ----- ----- ----- -0.236 ----- ----- RESID 106 (T): -4.866 -0.048 0.010 1.401 1.854 0.369 RESID 107 (G): -0.590 ----- -0.807 -0.459 ----- 0.100 RESID 108 (K): -0.742 0.218 0.280 -0.527 1.828 0.430 RESID 109 (T): -3.474 -0.008 0.446 -0.228 0.969 0.652 RESID 110 (W): -2.228 -0.199 -1.343 0.374 1.043 0.472 RESID 111 (D): -6.265 0.082 ----- -1.114 0.325 -0.027 RESID 112 (D): -3.421 -0.114 0.390 1.110 1.443 0.035 RESID 113 (V): 4.804 0.002 1.200 0.645 -1.480 0.163 RESID 114 (P): ----- -0.111 ----- 0.670 -0.404 ----- RESID 115 (G): -1.538 ----- ----- 0.526 ----- -0.639 RESID 116 (L): 5.603 -0.470 ----- 1.570 1.200 0.023 RESID 117 (G): 5.060 ----- ----- 0.359 ----- -0.078 RESID 118 (G): 1.935 ----- ----- 1.132 ----- -0.827 RESID 119 (S): 5.243 ----- ----- 0.817 0.220 0.380 RESID 120 (T): 2.092 -0.256 ----- 0.340 -0.824 0.245 RESID 121 (V): 4.347 0.337 ----- 1.953 0.249 -0.172 RESID 122 (A): 3.677 -0.071 ----- 0.804 -0.403 0.452 RESID 123 (L): -2.794 0.016 0.061 -0.356 0.998 -0.170 RESID 124 (R): -1.250 -0.587 -0.996 3.690 -0.039 -0.092 RESID 125 (I): -0.780 -0.055 1.333 0.983 0.871 0.202 RESID 126 (G): 2.269 ----- 2.223 0.500 ----- -0.190 RESID 127 (F): 3.296 -0.220 -2.113 1.209 -2.308 0.191 RESID 128 (S): -2.925 0.014 ----- 4.097 -0.006 -0.426 RESID 129 (N): -4.576 -0.252 -1.520 1.112 -1.127 0.301 RESID 130 (K): -3.433 -0.027 0.053 0.508 1.184 -0.805 RESID 131 (G): -0.135 ----- 0.192 -0.770 ----- -0.677 RESID 132 (K): 0.754 0.307 -1.884 -1.779 -1.918 0.076 RESID 133 (G): -5.304 ----- -0.716 -0.848 ----- -0.801 RESID 134 (H): 1.380 -0.163 -0.363 0.823 1.091 -0.085 RESID 135 (D): 1.083 0.349 ----- -0.754 1.485 0.494 RESID 136 (A): 9.206 0.344 ----- 0.743 0.479 3.168 RESID 137 (I): -1.137 0.158 ----- -1.558 -0.331 2.059 RESID 138 (N): 0.077 -0.264 -1.154 2.669 3.349 -1.176 RESID 139 (L): 1.228 -0.633 ----- 0.848 2.270 0.921 RESID 140 (E): -1.961 0.055 ----- -0.715 0.408 1.993 RESID 141 (L): 2.984 0.016 -1.263 1.466 0.325 0.661 RESID 142 (H): -3.447 -0.130 ----- -0.162 -1.129 -0.881 RESID 143 (E): -4.018 0.221 ----- -0.265 0.026 0.464 RESID 144 (T): -1.061 -0.260 ----- 1.546 -1.847 -0.313 RESID 145 (A): 0.338 -0.799 0.288 0.602 2.105 -0.665 RESID 146 (H): -3.540 0.384 ----- -1.328 -0.963 -1.039 RESID 147 (A): -0.010 0.528 ----- -0.536 -0.152 -0.283 RESID 148 (I): 0.107 -0.238 ----- 0.229 0.233 0.172 RESID 149 (D): -1.163 -0.055 -1.587 -0.680 1.245 0.316 RESID 150 (H): -4.289 -0.156 -1.506 -0.094 -0.757 -0.133 RESID 151 (I): -3.524 -0.593 -0.181 -0.646 -1.265 0.727 RESID 152 (V): -2.159 0.012 -0.077 -1.020 -0.229 -0.377 RESID 153 (L): -4.129 0.190 0.085 -1.687 0.060 -0.359 RESID 154 (N): -0.795 -0.281 -0.293 0.444 1.407 -0.457 RESID 155 (D): -0.267 -0.136 0.351 0.060 -1.466 0.977 RESID 156 (I): 0.757 0.350 1.481 0.419 -0.165 -1.550 RESID 157 (S): 4.660 -0.347 1.487 -1.036 -2.026 1.421 RESID 158 (K): -2.491 0.043 -0.251 -1.596 0.165 -0.906 RESID 159 (S): 0.370 0.004 -0.770 1.354 1.573 0.345 RESID 160 (A): -3.466 -0.109 ----- 0.466 -1.051 0.231 RESID 161 (Q): -2.216 0.018 0.498 0.653 0.039 0.447 RESID 162 (F): -1.319 -0.172 0.286 1.459 0.459 -0.529 RESID 163 (K): -0.358 -0.223 -0.027 1.423 -0.614 0.888 RESID 164 (Q): -0.179 -0.028 0.309 0.361 0.264 -0.350 RESID 165 (I): 3.117 -0.522 0.220 1.658 -0.101 -0.144 RESID 166 (F): -0.326 -0.210 0.142 -0.367 0.358 0.218 RESID 167 (A): 1.651 -0.194 0.342 0.203 -0.163 0.012 RESID 168 (K): -2.506 -0.017 0.405 -0.763 0.865 -0.551 RESID 169 (E): 0.657 -0.359 -1.530 0.769 -0.204 -0.022 RESID 170 (G): -3.024 ----- -1.609 -0.666 ----- 0.033 RESID 171 (R): -2.459 -0.211 2.606 -0.163 -1.590 -0.643 RESID 172 (S): -0.449 -0.032 -1.883 -0.314 0.955 0.168 RESID 173 (L): 1.048 0.242 0.935 -3.763 0.257 1.429 RESID 174 (G): 3.519 ----- 0.267 -0.124 ----- -0.384 RESID 175 (N): 2.433 0.044 ----- -0.921 -1.118 -0.018 RESID 176 (V): -1.318 -0.335 0.432 1.567 -0.026 -0.183 RESID 177 (N): 0.278 0.131 -2.720 -1.419 -0.341 0.550 RESID 178 (Y): -0.238 0.233 ----- -0.597 0.521 -0.006 RESID 179 (L): 0.818 -0.346 ----- 1.158 -0.208 -0.147 RESID 180 (G): -12.782 ----- ----- -0.824 ----- -1.457 RESID 181 (V): -2.474 -0.003 -0.278 -0.285 1.873 -0.645 RESID 182 (Y): 3.227 0.170 0.576 -1.378 -0.620 -0.470 RESID 183 (P): ----- -0.021 ----- 0.955 -1.757 ----- RESID 184 (E): -0.281 0.209 2.615 -0.418 -0.803 2.004 RESID 185 (E): 0.257 0.377 ----- -1.152 -1.062 -0.154 RESID 186 (F): -1.041 0.115 1.320 2.158 0.249 0.441 RESID 187 (F): -2.213 -0.453 -1.664 1.152 0.586 0.544 RESID 188 (A): -0.524 -0.177 -0.966 -0.522 -2.000 -1.107 RESID 189 (E): -1.919 0.415 0.510 -0.976 1.195 -0.084 RESID 190 (S): 0.467 -0.555 -1.009 1.748 -0.670 0.186 RESID 191 (F): 0.830 -0.117 0.378 0.350 0.911 0.057 RESID 192 (A): -2.091 0.048 -0.560 0.699 -0.039 -0.168 RESID 193 (Y): -1.105 -0.474 0.407 -0.185 1.389 0.501 RESID 194 (Y): 0.015 -0.747 0.279 1.414 0.325 0.360 RESID 195 (Y): -4.377 -0.018 -0.687 0.810 1.683 -0.456 RESID 196 (L): 3.214 -0.225 -1.245 4.190 -3.292 -0.289 RESID 197 (N): -1.593 -0.266 -0.060 -0.128 0.069 -0.156 RESID 198 (Q): -2.889 0.641 0.752 -0.752 0.366 -0.303 RESID 199 (D): 3.221 0.047 1.496 0.084 0.084 0.049 RESID 200 (T): 1.545 -0.083 ----- -0.308 0.987 0.799 RESID 201 (N): 3.881 -0.396 -0.601 2.809 2.455 -0.220 RESID 202 (S): -3.874 0.042 0.833 -0.696 -0.141 -0.001 RESID 203 (K): 0.702 0.082 0.295 -0.037 -0.364 0.494 RESID 204 (L): 0.885 -0.340 -1.723 1.492 0.441 0.170 RESID 205 (K): -2.159 -0.736 -1.319 0.774 0.367 -0.471 RESID 206 (S): -5.588 -0.157 -0.039 -0.345 0.020 -0.221 RESID 207 (A): -1.766 -0.074 0.797 0.670 0.313 0.596 RESID 208 (C): -2.874 -0.694 -2.235 -1.204 1.808 0.253 RESID 209 (P): ----- -0.045 ----- -0.113 0.007 ----- RESID 210 (Q): 4.820 0.012 1.511 0.853 0.471 2.731 RESID 211 (T): 8.390 -0.517 ----- 1.652 -1.078 1.090 RESID 212 (Y): -0.507 -0.874 -0.359 1.430 0.885 0.564 RESID 213 (S): -2.745 -0.004 -0.825 0.691 -0.289 -0.104 RESID 214 (F): 0.302 -0.235 1.486 0.207 -0.171 0.076 RESID 215 (L): -0.115 -0.230 1.433 -0.464 -0.909 -0.440 RESID 216 (Q): 2.821 -0.175 1.569 0.292 1.667 -0.203 RESID 217 (N): -0.547 -0.246 0.621 0.334 -0.563 0.482 RESID 218 (L): 1.221 -0.239 -1.298 -0.354 0.812 -0.090 RESID 219 (A): 0.183 -0.849 -0.758 0.591 -0.317 -1.391 DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 183 Average Difference: 0.140 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 205 Average Difference: 0.087 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 153 Average Difference: 0.051 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 191 Average Difference: -0.211 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 175 Average Difference: 0.066 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 184 Average Difference: -0.028 +/- 0.707 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 116.046 0.340 RESID 29 (T): HA 4.221 4.221 4.028 0.193 RESID 29 (T): C 176.111 176.111 176.086 0.025 RESID 29 (T): CA 64.034 64.034 65.605 -1.571 RESID 29 (T): CB 68.958 68.958 68.714 0.244 RESID 29 (T): H 8.428 8.428 8.171 0.257 RESID 30 (T): N 116.312 116.312 117.839 -1.527 RESID 30 (T): HA 4.111 4.111 4.025 0.086 RESID 30 (T): C 175.925 175.925 176.233 -0.308 RESID 30 (T): CA 64.324 64.324 66.872 -2.548 RESID 30 (T): CB 69.180 69.180 68.361 0.819 RESID 30 (T): H 8.171 8.171 8.214 -0.043 RESID 31 (I): N 121.502 121.502 120.200 1.302 RESID 31 (I): HA 3.796 3.796 4.107 -0.311 RESID 31 (I): C 177.823 177.823 178.526 -0.703 RESID 31 (I): CA 64.297 64.297 62.422 1.875 RESID 31 (I): CB 37.118 37.118 36.426 0.692 RESID 31 (I): H 7.928 7.928 7.958 -0.030 RESID 32 (Q): N 119.789 119.789 118.534 1.255 RESID 32 (Q): HA 3.868 3.868 4.053 -0.185 RESID 32 (Q): C 178.493 178.493 178.743 -0.250 RESID 32 (Q): CA 59.085 59.085 58.984 0.101 RESID 32 (Q): CB 28.306 28.306 28.190 0.116 RESID 32 (Q): H 8.089 8.089 7.813 0.276 RESID 33 (Q): N 119.307 119.307 119.434 -0.127 RESID 33 (Q): HA 4.114 4.114 4.047 0.067 RESID 33 (Q): C 178.697 178.697 178.107 0.590 RESID 33 (Q): CA 58.895 58.895 58.738 0.157 RESID 33 (Q): CB 28.105 28.105 28.372 -0.267 RESID 33 (Q): H 8.137 8.137 8.627 -0.490 RESID 34 (N): N 119.981 119.981 119.768 0.213 RESID 34 (N): HA 4.362 4.362 4.527 -0.165 RESID 34 (N): C 178.325 178.325 177.763 0.562 RESID 34 (N): CA 55.425 55.425 55.510 -0.085 RESID 34 (N): CB 36.977 36.977 38.093 -1.116 RESID 34 (N): H 8.415 8.415 7.982 0.433 RESID 35 (K): N 121.518 121.518 120.406 1.112 RESID 35 (K): HA 3.832 3.832 4.048 -0.216 RESID 35 (K): C 179.349 179.349 178.596 0.753 RESID 35 (K): CA 60.893 60.893 60.126 0.767 RESID 35 (K): CB 31.599 31.599 32.459 -0.860 RESID 35 (K): H 8.702 8.702 8.429 0.273 RESID 36 (D): N 122.322 122.322 118.482 3.840 RESID 36 (D): HA 4.446 4.446 4.575 -0.129 RESID 36 (D): C 180.130 180.130 178.095 2.035 RESID 36 (D): CA 57.748 57.748 56.944 0.804 RESID 36 (D): CB 39.817 39.817 40.804 -0.987 RESID 36 (D): H 8.175 8.175 7.807 0.368 RESID 37 (T): N 121.354 121.354 116.834 4.520 RESID 37 (T): HA 3.843 3.843 4.056 -0.213 RESID 37 (T): C 176.949 176.949 177.231 -0.282 RESID 37 (T): CA 67.086 67.086 66.513 0.573 RESID 37 (T): CB 67.656 67.656 68.799 -1.143 RESID 37 (T): H 8.507 8.507 7.962 0.545 RESID 38 (L): N 119.940 119.940 121.871 -1.931 RESID 38 (L): HA 3.948 3.948 3.950 -0.002 RESID 38 (L): C 178.790 178.790 178.240 0.550 RESID 38 (L): CA 58.147 58.147 57.939 0.208 RESID 38 (L): CB 41.414 41.414 41.575 -0.161 RESID 38 (L): H 8.688 8.688 8.638 0.050 RESID 39 (S): N 116.718 116.718 112.966 3.752 RESID 39 (S): HA 4.404 4.404 4.264 0.140 RESID 39 (S): C 175.739 175.739 175.750 -0.011 RESID 39 (S): CA 61.659 61.659 60.964 0.695 RESID 39 (S): CB 62.751 62.751 62.813 -0.062 RESID 39 (S): H 8.220 8.220 7.967 0.253 RESID 40 (Q): N 118.085 118.085 118.728 -0.643 RESID 40 (Q): HA 4.420 4.420 4.325 0.095 RESID 40 (Q): C 175.776 175.776 177.499 -1.723 RESID 40 (Q): CA 55.942 55.942 57.127 -1.185 RESID 40 (Q): CB 29.351 29.351 29.142 0.209 RESID 40 (Q): H 7.492 7.492 7.496 -0.004 RESID 41 (I): N 115.794 115.794 112.920 2.874 RESID 41 (I): HA 4.332 4.332 4.343 -0.011 RESID 41 (I): C 174.455 174.455 175.331 -0.876 RESID 41 (I): CA 62.334 62.334 61.328 1.006 RESID 41 (I): CB 41.413 41.413 39.451 1.962 RESID 41 (I): H 7.520 7.520 7.470 0.050 RESID 42 (V): N 120.293 120.293 121.976 -1.683 RESID 42 (V): HA 4.476 4.476 4.349 0.127 RESID 42 (V): C 175.683 175.683 175.380 0.303 RESID 42 (V): CA 62.351 62.351 61.836 0.515 RESID 42 (V): CB 31.716 31.716 33.465 -1.749 RESID 42 (V): H 8.052 8.052 7.954 0.098 RESID 43 (V): N 129.863 129.863 127.459 2.404 RESID 43 (V): HA 4.146 4.146 4.314 -0.168 RESID 43 (V): C 174.995 174.995 174.617 0.378 RESID 43 (V): CA 61.044 61.044 60.895 0.149 RESID 43 (V): CB 33.869 33.869 33.311 0.558 RESID 43 (V): H 8.865 8.865 8.920 -0.055 RESID 44 (F): N 126.292 126.292 127.272 -0.980 RESID 44 (F): HA 4.420 4.420 4.512 -0.092 RESID 44 (F): C 173.376 173.376 174.483 -1.107 RESID 44 (F): CA 56.797 56.797 56.789 0.008 RESID 44 (F): CB 37.723 37.723 38.028 -0.305 RESID 44 (F): H 8.624 8.624 8.624 -0.000 RESID 45 (P): HA 4.592 4.592 4.431 0.161 RESID 45 (P): CA 62.577 62.577 62.733 -0.156 RESID 45 (P): CB 31.511 31.511 31.998 -0.487 RESID 46 (T): N 110.574 110.574 111.462 -0.888 RESID 46 (T): HA 4.366 4.366 4.476 -0.110 RESID 46 (T): C 175.620 175.620 175.622 -0.002 RESID 46 (T): CA 62.019 62.019 61.986 0.033 RESID 46 (T): CB 69.784 69.784 69.363 0.421 RESID 46 (T): H 8.258 8.258 8.304 -0.046 RESID 47 (G): N 110.375 110.375 110.292 0.083 RESID 47 (G): C 173.358 173.358 173.114 0.244 RESID 47 (G): CA 44.476 44.476 44.219 0.257 RESID 47 (G): H 8.077 8.077 7.876 0.201 RESID 48 (N): HA 4.680 4.680 4.802 -0.122 RESID 48 (N): CA 53.740 53.740 53.722 0.018 RESID 48 (N): CB 38.528 38.528 39.102 -0.574 RESID 49 (Y): N 118.289 118.289 120.209 -1.920 RESID 49 (Y): HA 4.698 4.698 4.888 -0.190 RESID 49 (Y): C 172.874 172.874 174.266 -1.392 RESID 49 (Y): CA 55.897 55.897 56.154 -0.257 RESID 49 (Y): CB 39.307 39.307 40.225 -0.918 RESID 49 (Y): H 7.747 7.747 8.118 -0.371 RESID 50 (D): N 118.670 118.670 123.982 -5.312 RESID 50 (D): HA 4.497 4.497 4.674 -0.177 RESID 50 (D): C 175.479 175.479 176.845 -1.366 RESID 50 (D): CA 53.106 53.106 54.670 -1.564 RESID 50 (D): CB 39.654 39.654 41.218 -1.564 RESID 50 (D): H 8.869 8.869 9.029 -0.160 RESID 51 (K): N 128.533 128.533 123.853 4.680 RESID 51 (K): HA 3.870 3.870 4.157 -0.287 RESID 51 (K): C 178.623 178.623 177.849 0.774 RESID 51 (K): CA 59.363 59.363 59.147 0.216 RESID 51 (K): CB 32.232 32.232 32.156 0.076 RESID 51 (K): H 7.997 7.997 8.155 -0.158 RESID 52 (N): N 117.129 117.129 117.829 -0.700 RESID 52 (N): HA 4.441 4.441 4.539 -0.098 RESID 52 (N): C 178.325 178.325 177.523 0.802 RESID 52 (N): CA 56.257 56.257 56.286 -0.029 RESID 52 (N): CB 37.753 37.753 37.934 -0.181 RESID 52 (N): H 8.194 8.194 8.470 -0.276 RESID 53 (E): N 123.137 123.137 120.825 2.312 RESID 53 (E): HA 4.392 4.392 4.183 0.209 RESID 53 (E): C 178.437 178.437 178.448 -0.011 RESID 53 (E): CA 57.385 57.385 59.222 -1.837 RESID 53 (E): CB 28.631 28.631 29.500 -0.869 RESID 53 (E): H 8.005 8.005 7.788 0.217 RESID 54 (A): N 121.708 121.708 122.331 -0.623 RESID 54 (A): HA 4.164 4.164 4.213 -0.049 RESID 54 (A): C 179.080 179.080 179.211 -0.131 RESID 54 (A): CA 55.653 55.653 55.138 0.515 RESID 54 (A): CB 18.717 18.717 18.878 -0.161 RESID 54 (A): H 8.428 8.428 7.973 0.455 RESID 55 (N): N 114.227 114.227 117.952 -3.725 RESID 55 (N): HA 4.483 4.483 4.546 -0.063 RESID 55 (N): C 177.637 177.637 177.330 0.307 RESID 55 (N): CA 55.932 55.932 56.590 -0.658 RESID 55 (N): CB 37.830 37.830 38.621 -0.791 RESID 55 (N): H 8.259 8.259 8.220 0.039 RESID 56 (A): N 124.291 124.291 122.756 1.535 RESID 56 (A): HA 4.142 4.142 4.107 0.035 RESID 56 (A): C 180.223 180.223 179.921 0.302 RESID 56 (A): CA 55.383 55.383 55.038 0.345 RESID 56 (A): CB 17.921 17.921 18.316 -0.395 RESID 56 (A): H 7.923 7.923 7.740 0.183 RESID 57 (M): N 117.868 117.868 118.834 -0.966 RESID 57 (M): HA 4.149 4.149 4.064 0.085 RESID 57 (M): C 178.623 178.623 178.756 -0.133 RESID 57 (M): CA 59.273 59.273 59.809 -0.536 RESID 57 (M): CB 34.742 34.742 32.888 1.854 RESID 57 (M): H 7.947 7.947 8.236 -0.289 RESID 58 (V): N 118.931 118.931 118.612 0.319 RESID 58 (V): HA 3.387 3.387 3.600 -0.213 RESID 58 (V): C 177.265 177.265 177.944 -0.679 RESID 58 (V): CA 67.555 67.555 66.590 0.965 RESID 58 (V): CB 31.151 31.151 31.146 0.005 RESID 58 (V): H 7.757 7.757 8.219 -0.462 RESID 59 (N): N 117.092 117.092 118.478 -1.386 RESID 59 (N): HA 4.215 4.215 4.472 -0.257 RESID 59 (N): C 178.139 178.139 177.319 0.820 RESID 59 (N): CA 56.197 56.197 56.489 -0.292 RESID 59 (N): CB 37.813 37.813 38.762 -0.949 RESID 59 (N): H 8.290 8.290 8.426 -0.136 RESID 60 (R): N 119.679 119.679 119.871 -0.192 RESID 60 (R): HA 4.103 4.103 3.985 0.118 RESID 60 (R): C 179.734 179.734 179.118 0.616 RESID 60 (R): CA 60.789 60.789 59.514 1.276 RESID 60 (R): CB 30.898 30.898 30.271 0.627 RESID 60 (R): H 7.739 7.739 8.265 -0.526 RESID 61 (L): N 119.644 119.644 118.683 0.961 RESID 61 (L): HA 3.842 3.842 4.140 -0.298 RESID 61 (L): C 177.786 177.786 178.553 -0.767 RESID 61 (L): CA 57.799 57.799 56.859 0.940 RESID 61 (L): CB 42.585 42.585 41.617 0.968 RESID 61 (L): H 8.027 8.027 8.191 -0.164 RESID 62 (A): N 117.508 117.508 121.232 -3.724 RESID 62 (A): HA 3.775 3.775 4.089 -0.314 RESID 62 (A): C 175.981 175.981 179.098 -3.117 RESID 62 (A): CA 53.466 53.466 54.367 -0.901 RESID 62 (A): CB 17.557 17.557 18.410 -0.853 RESID 62 (A): H 7.817 7.817 8.092 -0.275 RESID 63 (N): N 114.803 114.803 115.587 -0.784 RESID 63 (N): HA 4.596 4.596 4.692 -0.096 RESID 63 (N): C 177.060 177.060 175.022 2.038 RESID 63 (N): CA 53.748 53.748 54.413 -0.665 RESID 63 (N): CB 39.344 39.344 38.328 1.016 RESID 63 (N): H 7.384 7.384 7.775 -0.391 RESID 64 (I): N 119.980 119.980 117.802 2.178 RESID 64 (I): HA 2.389 2.389 3.764 -1.375 RESID 64 (I): C 173.581 173.581 175.294 -1.713 RESID 64 (I): CA 63.025 63.025 61.350 1.675 RESID 64 (I): CB 37.345 37.345 38.980 -1.635 RESID 64 (I): H 7.580 7.580 7.250 0.330 RESID 65 (D): HA 4.267 4.267 4.749 -0.482 RESID 65 (D): CA 56.260 56.260 53.776 2.484 RESID 65 (D): CB 43.035 43.035 43.948 -0.913 RESID 65 (D): H 5.020 5.020 8.215 -3.195 RESID 66 (G): N 113.164 113.164 110.700 2.464 RESID 66 (G): C 175.423 175.423 175.483 -0.060 RESID 66 (G): CA 48.067 48.067 47.145 0.922 RESID 66 (G): H 9.138 9.138 8.753 0.385 RESID 67 (K): N 120.670 120.670 122.167 -1.497 RESID 67 (K): HA 3.974 3.974 3.853 0.121 RESID 67 (K): C 180.391 180.391 178.470 1.921 RESID 67 (K): CA 59.498 59.498 59.095 0.403 RESID 67 (K): CB 31.691 31.691 31.773 -0.082 RESID 67 (K): H 9.108 9.108 8.436 0.672 RESID 68 (Y): N 116.278 116.278 118.512 -2.234 RESID 68 (Y): HA 4.422 4.422 4.382 0.040 RESID 68 (Y): C 178.288 178.288 177.940 0.348 RESID 68 (Y): CA 58.553 58.553 60.628 -2.075 RESID 68 (Y): CB 38.083 38.083 37.973 0.110 RESID 68 (Y): H 7.214 7.214 7.231 -0.017 RESID 69 (L): N 116.701 116.701 120.736 -4.035 RESID 69 (L): HA 3.806 3.806 3.951 -0.145 RESID 69 (L): C 178.344 178.344 178.856 -0.512 RESID 69 (L): CA 58.003 58.003 57.814 0.189 RESID 69 (L): CB 41.414 41.414 41.128 0.286 RESID 69 (L): H 7.111 7.111 7.673 -0.562 RESID 70 (N): N 116.788 116.788 118.018 -1.230 RESID 70 (N): HA 4.221 4.221 4.391 -0.170 RESID 70 (N): C 177.432 177.432 177.510 -0.078 RESID 70 (N): CA 56.482 56.482 56.240 0.242 RESID 70 (N): CB 37.925 37.925 38.282 -0.358 RESID 70 (N): H 8.900 8.900 8.619 0.281 RESID 71 (A): N 121.526 121.526 122.760 -1.234 RESID 71 (A): HA 4.234 4.234 4.153 0.081 RESID 71 (A): C 180.837 180.837 179.861 0.976 RESID 71 (A): CA 54.952 54.952 54.932 0.020 RESID 71 (A): CB 19.362 19.362 18.490 0.872 RESID 71 (A): H 7.214 7.214 7.965 -0.751 RESID 72 (L): N 120.223 120.223 119.062 1.161 RESID 72 (L): HA 3.786 3.786 3.875 -0.089 RESID 72 (L): C 178.474 178.474 178.852 -0.378 RESID 72 (L): CA 58.426 58.426 57.662 0.764 RESID 72 (L): CB 40.610 40.610 41.481 -0.871 RESID 72 (L): H 8.165 8.165 8.255 -0.090 RESID 73 (K): N 119.642 119.642 120.515 -0.873 RESID 73 (K): HA 4.067 4.067 3.912 0.155 RESID 73 (K): C 180.651 180.651 179.590 1.061 RESID 73 (K): CA 59.408 59.408 59.638 -0.230 RESID 73 (K): CB 32.025 32.025 32.253 -0.228 RESID 73 (K): H 7.828 7.828 8.353 -0.525 RESID 74 (Q): N 120.131 120.131 117.631 2.500 RESID 74 (Q): HA 3.999 3.999 4.145 -0.146 RESID 74 (Q): C 176.688 176.688 177.828 -1.140 RESID 74 (Q): CA 58.477 58.477 58.150 0.327 RESID 74 (Q): CB 28.201 28.201 28.762 -0.562 RESID 74 (Q): H 8.422 8.422 7.841 0.581 RESID 75 (N): N 114.522 114.522 116.282 -1.760 RESID 75 (N): HA 4.568 4.568 4.759 -0.191 RESID 75 (N): C 173.190 173.190 174.244 -1.054 RESID 75 (N): CA 54.040 54.040 53.662 0.378 RESID 75 (N): CB 39.974 39.974 38.474 1.500 RESID 75 (N): H 7.323 7.323 7.677 -0.354 RESID 76 (N): N 115.310 115.310 113.968 1.342 RESID 76 (N): HA 4.378 4.378 4.308 0.070 RESID 76 (N): C 173.469 173.469 174.188 -0.719 RESID 76 (N): CA 54.302 54.302 53.856 0.446 RESID 76 (N): CB 36.823 36.823 36.774 0.049 RESID 76 (N): H 8.114 8.114 7.806 0.308 RESID 77 (L): N 120.098 120.098 119.715 0.383 RESID 77 (L): HA 4.237 4.237 4.223 0.014 RESID 77 (L): C 175.721 175.721 176.048 -0.327 RESID 77 (L): CA 55.099 55.099 55.547 -0.449 RESID 77 (L): CB 42.045 42.045 42.885 -0.840 RESID 77 (L): H 7.592 7.592 7.873 -0.281 RESID 78 (K): N 122.536 122.536 119.934 2.602 RESID 78 (K): HA 5.144 5.144 4.877 0.267 RESID 78 (K): CA 52.881 52.881 53.934 -1.053 RESID 78 (K): CB 33.427 33.427 36.421 -2.994 RESID 78 (K): H 8.044 8.044 8.233 -0.189 RESID 79 (I): N 122.630 122.630 122.309 0.321 RESID 79 (I): HA 4.228 4.228 4.560 -0.332 RESID 79 (I): C 174.139 174.139 174.945 -0.806 RESID 79 (I): CA 60.255 60.255 58.516 1.739 RESID 79 (I): CB 39.561 39.561 37.017 2.543 RESID 79 (I): H 8.163 8.163 8.857 -0.694 RESID 80 (K): N 127.357 127.357 128.512 -1.155 RESID 80 (K): HA 4.471 4.471 4.415 0.056 RESID 80 (K): C 174.530 174.530 175.154 -0.624 RESID 80 (K): CA 55.821 55.821 55.522 0.299 RESID 80 (K): CB 33.978 33.978 32.572 1.405 RESID 80 (K): H 8.610 8.610 9.010 -0.400 RESID 81 (L): N 124.666 124.666 127.084 -2.418 RESID 81 (L): HA 5.037 5.037 4.554 0.483 RESID 81 (L): C 175.944 175.944 175.356 0.588 RESID 81 (L): CA 53.106 53.106 54.871 -1.765 RESID 81 (L): CB 41.533 41.533 41.727 -0.194 RESID 81 (L): H 8.209 8.209 8.213 -0.004 RESID 82 (L): N 120.621 120.621 119.269 1.352 RESID 82 (L): HA 4.715 4.715 4.786 -0.071 RESID 82 (L): C 177.786 177.786 175.684 2.102 RESID 82 (L): CA 53.241 53.241 53.517 -0.276 RESID 82 (L): CB 43.935 43.935 45.135 -1.200 RESID 82 (L): H 9.014 9.014 8.622 0.392 RESID 83 (S): N 115.904 115.904 116.739 -0.835 RESID 83 (S): HA 4.679 4.679 4.573 0.106 RESID 83 (S): C 174.827 174.827 174.944 -0.117 RESID 83 (S): CA 57.899 57.899 58.165 -0.266 RESID 83 (S): CB 64.191 64.191 63.614 0.577 RESID 83 (S): H 9.197 9.197 8.855 0.342 RESID 84 (G): N 112.888 112.888 110.430 2.458 RESID 84 (G): C 171.888 171.888 173.465 -1.577 RESID 84 (G): CA 44.193 44.193 44.364 -0.171 RESID 84 (G): H 7.442 7.442 7.972 -0.530 RESID 85 (K): N 115.351 115.351 119.585 -4.234 RESID 85 (K): HA 3.856 3.856 4.437 -0.581 RESID 85 (K): C 179.758 179.758 178.449 1.309 RESID 85 (K): CA 56.482 56.482 55.742 0.740 RESID 85 (K): CB 33.762 33.762 32.880 0.882 RESID 85 (K): H 8.114 8.114 8.240 -0.126 RESID 86 (L): N 124.335 124.335 123.961 0.374 RESID 86 (L): HA 3.626 3.626 4.287 -0.661 RESID 86 (L): C 177.488 177.488 178.164 -0.676 RESID 86 (L): CA 58.958 58.958 57.977 0.981 RESID 86 (L): CB 42.734 42.734 42.619 0.115 RESID 86 (L): H 9.287 9.287 8.635 0.652 RESID 87 (T): N 97.035 97.035 111.052 -14.017 RESID 87 (T): HA 3.598 3.598 4.276 -0.678 RESID 87 (T): C 173.748 173.748 175.322 -1.574 RESID 87 (T): CA 61.061 61.061 63.510 -2.449 RESID 87 (T): CB 67.683 67.683 68.041 -0.358 RESID 87 (T): H 6.446 6.446 8.300 -1.854 RESID 88 (D): N 117.919 117.919 121.212 -3.293 RESID 88 (D): HA 4.592 4.592 4.599 -0.007 RESID 88 (D): C 177.302 177.302 176.464 0.838 RESID 88 (D): CA 54.900 54.900 55.181 -0.281 RESID 88 (D): CB 40.967 40.967 41.438 -0.471 RESID 88 (D): H 7.095 7.095 7.660 -0.565 RESID 89 (E): N 119.162 119.162 120.484 -1.322 RESID 89 (E): HA 4.219 4.219 4.347 -0.128 RESID 89 (E): C 177.823 177.823 176.558 1.265 RESID 89 (E): CA 54.778 54.778 55.857 -1.079 RESID 89 (E): CB 30.067 30.067 30.145 -0.078 RESID 89 (E): H 7.323 7.323 7.872 -0.549 RESID 90 (K): N 124.490 124.490 126.394 -1.904 RESID 90 (K): HA 3.852 3.852 3.916 -0.064 RESID 90 (K): C 178.958 178.958 178.706 0.252 RESID 90 (K): CA 59.858 59.858 59.806 0.052 RESID 90 (K): CB 32.052 32.052 32.416 -0.364 RESID 90 (K): H 8.730 8.730 8.755 -0.025 RESID 91 (E): N 117.474 117.474 120.160 -2.686 RESID 91 (E): HA 3.956 3.956 3.931 0.025 RESID 91 (E): C 176.018 176.018 178.612 -2.594 RESID 91 (E): CA 58.373 58.373 58.683 -0.310 RESID 91 (E): CB 27.805 27.805 28.957 -1.152 RESID 91 (E): H 10.010 10.010 8.707 1.303 RESID 92 (Y): N 115.412 115.412 116.322 -0.910 RESID 92 (Y): HA 4.733 4.733 4.600 0.133 RESID 92 (Y): C 175.628 175.628 176.350 -0.722 RESID 92 (Y): CA 55.909 55.909 55.755 0.154 RESID 92 (Y): CB 38.011 38.011 37.193 0.818 RESID 92 (Y): H 7.211 7.211 7.184 0.027 RESID 93 (A): N 124.948 124.948 124.607 0.341 RESID 93 (A): HA 4.146 4.146 4.184 -0.038 RESID 93 (A): C 180.130 180.130 177.904 2.226 RESID 93 (A): CA 55.087 55.087 54.512 0.575 RESID 93 (A): CB 17.737 17.737 18.514 -0.777 RESID 93 (A): H 7.385 7.385 7.626 -0.241 RESID 94 (Y): N 115.280 115.280 114.333 0.947 RESID 94 (Y): HA 4.311 4.311 4.642 -0.331 RESID 94 (Y): C 175.628 175.628 175.969 -0.341 RESID 94 (Y): CA 58.639 58.639 56.652 1.987 RESID 94 (Y): CB 36.182 36.182 38.066 -1.884 RESID 94 (Y): H 8.109 8.109 8.130 -0.021 RESID 95 (L): N 122.115 122.115 120.622 1.493 RESID 95 (L): HA 3.733 3.733 4.016 -0.283 RESID 95 (L): C 176.446 176.446 176.557 -0.111 RESID 95 (L): CA 54.141 54.141 53.382 0.759 RESID 95 (L): CB 40.424 40.424 41.272 -0.848 RESID 95 (L): H 7.120 7.120 7.702 -0.582 RESID 96 (K): N 119.941 119.941 119.750 0.191 RESID 96 (K): HA 4.159 4.159 4.100 0.059 RESID 96 (K): C 178.995 178.995 178.006 0.989 RESID 96 (K): CA 58.352 58.352 59.669 -1.317 RESID 96 (K): CB 32.603 32.603 32.458 0.145 RESID 96 (K): H 7.409 7.409 8.099 -0.690 RESID 97 (G): N 115.022 115.022 105.304 9.718 RESID 97 (G): C 173.277 173.277 174.857 -1.580 RESID 97 (G): CA 46.001 46.001 44.331 1.670 RESID 97 (G): H 9.784 9.784 8.461 1.323 RESID 98 (V): N 122.882 122.882 118.669 4.213 RESID 98 (V): HA 4.021 4.021 4.077 -0.056 RESID 98 (V): C 174.697 174.697 175.331 -0.634 RESID 98 (V): CA 62.472 62.472 62.353 0.118 RESID 98 (V): CB 31.691 31.691 32.171 -0.480 RESID 98 (V): H 8.173 8.173 7.552 0.621 RESID 99 (V): N 130.243 130.243 124.598 5.645 RESID 99 (V): HA 4.237 4.237 4.489 -0.252 RESID 99 (V): C 174.640 174.640 175.093 -0.453 RESID 99 (V): CA 60.758 60.758 59.493 1.265 RESID 99 (V): CB 33.149 33.149 32.765 0.384 RESID 99 (V): H 8.826 8.826 8.409 0.417 RESID 100 (P): HA 4.113 4.113 4.373 -0.260 RESID 100 (P): CA 62.026 62.026 61.850 0.176 RESID 100 (P): CB 31.150 31.150 31.770 -0.621 RESID 101 (K): N 123.142 123.142 121.998 1.144 RESID 101 (K): HA 4.182 4.182 3.918 0.264 RESID 101 (K): C 177.693 177.693 177.727 -0.034 RESID 101 (K): CA 57.832 57.832 58.115 -0.283 RESID 101 (K): CB 31.511 31.511 31.699 -0.188 RESID 101 (K): H 8.346 8.346 8.386 -0.040 RESID 102 (G): N 115.377 115.377 113.243 2.134 RESID 102 (G): C 175.739 175.739 175.021 0.718 RESID 102 (G): CA 45.333 45.333 44.797 0.536 RESID 102 (G): H 9.344 9.344 9.148 0.196 RESID 103 (W): N 120.309 120.309 120.076 0.233 RESID 103 (W): HA 4.750 4.750 4.925 -0.175 RESID 103 (W): C 176.818 176.818 176.917 -0.099 RESID 103 (W): CA 55.694 55.694 54.639 1.055 RESID 103 (W): CB 28.223 28.223 29.464 -1.241 RESID 103 (W): H 8.275 8.275 8.066 0.209 RESID 104 (E): N 125.509 125.509 120.897 4.612 RESID 104 (E): HA 4.050 4.050 4.112 -0.062 RESID 104 (E): C 178.008 178.008 179.285 -1.277 RESID 104 (E): CA 60.353 60.353 59.456 0.897 RESID 104 (E): CB 27.646 27.646 29.375 -1.730 RESID 104 (E): H 9.793 9.793 8.641 1.152 RESID 105 (G): CA 45.626 45.626 45.678 -0.052 RESID 106 (T): N 107.900 107.900 113.450 -5.550 RESID 106 (T): HA 4.286 4.286 4.266 0.020 RESID 106 (T): C 176.297 176.297 175.937 0.360 RESID 106 (T): CA 62.841 62.841 61.406 1.435 RESID 106 (T): CB 71.647 71.647 69.707 1.940 RESID 106 (T): H 7.708 7.708 7.334 0.374 RESID 107 (G): N 110.957 110.957 111.393 -0.436 RESID 107 (G): C 173.451 173.451 173.879 -0.428 RESID 107 (G): CA 45.403 45.403 45.188 0.215 RESID 107 (G): H 8.282 8.282 8.069 0.213 RESID 108 (K): N 120.663 120.663 119.595 1.068 RESID 108 (K): HA 4.495 4.495 4.576 -0.081 RESID 108 (K): C 175.925 175.925 175.483 0.442 RESID 108 (K): CA 55.529 55.529 54.522 1.008 RESID 108 (K): CB 34.895 34.895 34.899 -0.004 RESID 108 (K): H 7.783 7.783 7.270 0.513 RESID 109 (T): N 109.589 109.589 111.659 -2.070 RESID 109 (T): HA 4.858 4.858 4.922 -0.064 RESID 109 (T): C 176.465 176.465 175.780 0.685 RESID 109 (T): CA 59.751 59.751 60.334 -0.583 RESID 109 (T): CB 72.983 72.983 71.583 1.400 RESID 109 (T): H 8.642 8.642 8.300 0.342 RESID 110 (W): N 120.044 120.044 122.197 -2.153 RESID 110 (W): HA 4.049 4.049 4.263 -0.214 RESID 110 (W): C 177.135 177.135 178.478 -1.343 RESID 110 (W): CA 61.407 61.407 61.632 -0.225 RESID 110 (W): CB 29.801 29.801 28.961 0.840 RESID 110 (W): H 9.185 9.185 8.776 0.409 RESID 111 (D): N 113.992 113.992 118.974 -4.982 RESID 111 (D): HA 4.307 4.307 4.338 -0.031 RESID 111 (D): CA 56.257 56.257 57.232 -0.975 RESID 111 (D): CB 40.952 40.952 40.629 0.323 RESID 111 (D): H 8.191 8.191 8.649 -0.458 RESID 112 (D): N 115.237 115.237 117.105 -1.868 RESID 112 (D): HA 4.614 4.614 5.046 -0.432 RESID 112 (D): C 176.390 176.390 175.732 0.658 RESID 112 (D): CA 54.288 54.288 53.606 0.682 RESID 112 (D): CB 42.945 42.945 42.341 0.604 RESID 112 (D): H 7.963 7.963 8.096 -0.133 RESID 113 (V): N 125.463 125.463 120.810 4.653 RESID 113 (V): HA 4.166 4.166 4.200 -0.034 RESID 113 (V): C 176.328 176.328 174.644 1.684 RESID 113 (V): CA 60.893 60.893 61.015 -0.122 RESID 113 (V): CB 32.475 32.475 33.733 -1.258 RESID 113 (V): H 7.611 7.611 7.467 0.144 RESID 114 (P): HA 4.121 4.121 4.694 -0.573 RESID 114 (P): CA 63.780 63.780 63.500 0.280 RESID 114 (P): CB 31.635 31.635 32.176 -0.541 RESID 115 (G): N 104.190 104.190 104.514 -0.324 RESID 115 (G): CA 45.567 45.567 44.946 0.621 RESID 115 (G): H 6.802 6.802 7.441 -0.639 RESID 116 (L): N 121.637 121.637 115.957 5.680 RESID 116 (L): HA 4.485 4.485 4.938 -0.453 RESID 116 (L): CA 55.200 55.200 53.510 1.690 RESID 116 (L): CB 46.027 46.027 44.673 1.354 RESID 116 (L): H 8.846 8.846 8.971 -0.125 RESID 117 (G): N 111.343 111.343 105.285 6.058 RESID 117 (G): CA 44.916 44.916 43.706 1.210 RESID 117 (G): H 8.186 8.186 8.239 -0.053 RESID 118 (G): N 109.698 109.698 107.740 1.958 RESID 118 (G): CA 46.111 46.111 44.748 1.363 RESID 118 (G): H 6.950 6.950 8.481 -1.531 RESID 119 (S): N 119.174 119.174 118.095 1.079 RESID 119 (S): CA 60.625 60.625 59.738 0.887 RESID 119 (S): CB 63.514 63.514 63.396 0.118 RESID 119 (S): H 8.707 8.707 8.437 0.270 RESID 120 (T): N 110.487 110.487 113.130 -2.643 RESID 120 (T): HA 4.403 4.403 4.612 -0.209 RESID 120 (T): CA 60.078 60.078 61.990 -1.912 RESID 120 (T): CB 71.154 71.154 72.346 -1.192 RESID 120 (T): H 7.486 7.486 7.318 0.168 RESID 121 (V): N 119.656 119.656 119.574 0.082 RESID 121 (V): HA 4.902 4.902 4.658 0.244 RESID 121 (V): CA 61.228 61.228 59.711 1.517 RESID 121 (V): CB 34.650 34.650 34.865 -0.215 RESID 121 (V): H 8.019 8.019 8.344 -0.325 RESID 122 (A): N 130.711 130.711 127.940 2.771 RESID 122 (A): HA 5.415 5.415 5.229 0.186 RESID 122 (A): CA 50.630 50.630 50.708 -0.078 RESID 122 (A): CB 21.779 21.779 22.677 -0.898 RESID 122 (A): H 8.566 8.566 8.401 0.165 RESID 123 (L): N 119.768 119.768 122.421 -2.653 RESID 123 (L): HA 4.789 4.789 4.931 -0.142 RESID 123 (L): C 175.144 175.144 175.159 -0.015 RESID 123 (L): CA 53.241 53.241 53.650 -0.409 RESID 123 (L): CB 47.086 47.086 46.616 0.470 RESID 123 (L): H 8.614 8.614 9.121 -0.507 RESID 124 (R): N 122.522 122.522 124.468 -1.946 RESID 124 (R): HA 4.390 4.390 4.958 -0.568 RESID 124 (R): C 175.348 175.348 176.697 -1.349 RESID 124 (R): CA 57.587 57.587 53.299 4.288 RESID 124 (R): CB 31.515 31.515 30.604 0.911 RESID 124 (R): H 8.621 8.621 8.786 -0.165 RESID 125 (I): N 125.895 125.895 126.659 -0.764 RESID 125 (I): HA 4.010 4.010 3.914 0.096 RESID 125 (I): C 177.786 177.786 177.672 0.114 RESID 125 (I): CA 63.639 63.639 63.666 -0.027 RESID 125 (I): CB 38.747 38.747 37.809 0.938 RESID 125 (I): H 8.600 8.600 8.703 -0.103 RESID 126 (G): N 117.324 117.324 116.400 0.924 RESID 126 (G): C 176.688 176.688 176.209 0.479 RESID 126 (G): CA 45.499 45.499 46.751 -1.252 RESID 126 (G): H 8.772 8.772 9.147 -0.375 RESID 127 (F): N 121.787 121.787 122.303 -0.516 RESID 127 (F): HA 4.537 4.537 4.497 0.040 RESID 127 (F): C 174.065 174.065 177.212 -3.147 RESID 127 (F): CA 57.652 57.652 57.873 -0.221 RESID 127 (F): CB 37.185 37.185 38.356 -1.171 RESID 127 (F): H 7.972 7.972 8.039 -0.067 RESID 128 (S): N 114.842 114.842 114.083 0.759 RESID 128 (S): HA 4.238 4.238 4.248 -0.010 RESID 128 (S): CA 64.779 64.779 60.834 3.945 RESID 128 (S): CB 63.417 63.417 62.772 0.645 RESID 128 (S): H 8.256 8.256 8.083 0.173 RESID 129 (N): N 116.238 116.238 118.967 -2.729 RESID 129 (N): HA 4.587 4.587 4.954 -0.367 RESID 129 (N): C 173.358 173.358 174.515 -1.157 RESID 129 (N): CA 53.376 53.376 51.603 1.773 RESID 129 (N): CB 38.534 38.534 39.812 -1.278 RESID 129 (N): H 8.390 8.390 7.617 0.773 RESID 130 (K): N 119.498 119.498 123.331 -3.833 RESID 130 (K): HA 3.653 3.653 3.825 -0.172 RESID 130 (K): C 177.507 177.507 177.751 -0.244 RESID 130 (K): CA 58.823 58.823 58.342 0.481 RESID 130 (K): CB 33.582 33.582 32.420 1.162 RESID 130 (K): H 7.850 7.850 8.870 -1.020 RESID 131 (G): N 114.608 114.608 114.387 0.221 RESID 131 (G): C 175.721 175.721 174.755 0.966 RESID 131 (G): CA 44.498 44.498 45.127 -0.629 RESID 131 (G): H 7.986 7.986 8.639 -0.653 RESID 132 (K): N 123.722 123.722 123.783 -0.061 RESID 132 (K): HA 4.585 4.585 4.166 0.419 RESID 132 (K): C 174.995 174.995 176.513 -1.518 RESID 132 (K): CA 53.241 53.241 53.816 -0.575 RESID 132 (K): CB 28.473 28.473 30.968 -2.495 RESID 132 (K): H 7.401 7.401 7.281 0.120 RESID 133 (G): N 103.872 103.872 108.818 -4.946 RESID 133 (G): C 172.781 172.781 172.954 -0.173 RESID 133 (G): CA 45.445 45.445 45.805 -0.360 RESID 133 (G): H 7.515 7.515 8.137 -0.622 RESID 134 (H): N 113.790 113.790 113.747 0.043 RESID 134 (H): HA 4.585 4.585 4.906 -0.321 RESID 134 (H): C 173.023 173.023 172.576 0.447 RESID 134 (H): CA 54.636 54.636 53.836 0.800 RESID 134 (H): CB 33.695 33.695 32.298 1.397 RESID 134 (H): H 7.259 7.259 7.153 0.106 RESID 135 (D): N 120.750 120.750 119.976 0.774 RESID 135 (D): HA 4.930 4.930 4.600 0.330 RESID 135 (D): CA 53.658 53.658 52.294 1.364 RESID 135 (D): CB 42.585 42.585 40.575 2.010 RESID 135 (D): H 8.878 8.878 8.686 0.192 RESID 136 (A): N 132.148 132.148 122.190 9.958 RESID 136 (A): HA 4.930 4.930 4.610 0.320 RESID 136 (A): CA 51.840 51.840 51.872 -0.032 RESID 136 (A): CB 21.141 21.141 19.768 1.373 RESID 136 (A): H 11.404 11.404 8.071 3.333 RESID 137 (I): N 119.097 119.097 123.410 -4.313 RESID 137 (I): HA 3.954 3.954 3.790 0.164 RESID 137 (I): CA 61.378 61.378 63.011 -1.633 RESID 137 (I): CB 37.922 37.922 38.249 -0.327 RESID 137 (I): H 10.832 10.832 8.313 2.519 RESID 138 (N): N 115.194 115.194 114.733 0.461 RESID 138 (N): HA 4.804 4.804 4.985 -0.181 RESID 138 (N): C 173.990 173.990 174.711 -0.721 RESID 138 (N): CA 54.788 54.788 52.617 2.171 RESID 138 (N): CB 43.631 43.631 40.605 3.026 RESID 138 (N): H 6.590 6.590 7.583 -0.993 RESID 139 (L): N 129.081 129.081 126.240 2.841 RESID 139 (L): HA 3.429 3.429 4.284 -0.855 RESID 139 (L): CA 59.002 59.002 57.228 1.774 RESID 139 (L): CB 44.490 44.490 42.556 1.934 RESID 139 (L): H 9.463 9.463 8.870 0.593 RESID 140 (E): N 117.664 117.664 120.124 -2.460 RESID 140 (E): HA 4.048 4.048 3.989 0.059 RESID 140 (E): CA 58.727 58.727 59.409 -0.682 RESID 140 (E): CB 28.818 28.818 28.697 0.121 RESID 140 (E): H 10.083 10.083 8.193 1.890 RESID 141 (L): N 124.566 124.566 119.785 4.781 RESID 141 (L): HA 4.029 4.029 4.046 -0.017 RESID 141 (L): C 177.358 177.358 178.909 -1.551 RESID 141 (L): CA 59.178 59.178 57.588 1.590 RESID 141 (L): CB 42.310 42.310 41.887 0.423 RESID 141 (L): H 9.539 9.539 8.098 1.441 RESID 142 (H): N 116.369 116.369 119.884 -3.515 RESID 142 (H): HA 4.020 4.020 4.277 -0.257 RESID 142 (H): CA 59.686 59.686 59.787 -0.101 RESID 142 (H): CB 28.870 28.870 29.961 -1.091 RESID 142 (H): H 7.484 7.484 8.003 -0.519 RESID 143 (E): N 113.398 113.398 117.544 -4.146 RESID 143 (E): HA 4.455 4.455 4.212 0.243 RESID 143 (E): CA 58.471 58.471 58.867 -0.396 RESID 143 (E): CB 28.903 28.903 29.036 -0.133 RESID 143 (E): H 9.064 9.064 8.509 0.555 RESID 144 (T): N 115.773 115.773 116.633 -0.860 RESID 144 (T): HA 3.717 3.717 4.055 -0.338 RESID 144 (T): CA 68.006 68.006 66.794 1.212 RESID 144 (T): CB 66.676 66.676 68.642 -1.966 RESID 144 (T): H 7.902 7.902 8.681 -0.779 RESID 145 (A): N 124.280 124.280 124.165 0.115 RESID 145 (A): HA 2.887 2.887 3.726 -0.839 RESID 145 (A): C 179.572 179.572 179.360 0.212 RESID 145 (A): CA 55.402 55.402 54.876 0.526 RESID 145 (A): CB 19.833 19.833 17.697 2.136 RESID 145 (A): H 7.686 7.686 8.177 -0.491 RESID 146 (H): N 113.103 113.103 117.767 -4.664 RESID 146 (H): HA 4.597 4.597 4.140 0.457 RESID 146 (H): CA 58.239 58.239 60.089 -1.850 RESID 146 (H): CB 28.597 28.597 29.623 -1.026 RESID 146 (H): H 7.046 7.046 8.143 -1.097 RESID 147 (A): N 122.065 122.065 121.334 0.731 RESID 147 (A): HA 4.623 4.623 4.009 0.614 RESID 147 (A): CA 54.435 54.435 55.044 -0.609 RESID 147 (A): CB 18.252 18.252 18.370 -0.118 RESID 147 (A): H 7.078 7.078 7.497 -0.419 RESID 148 (I): N 119.522 119.522 119.253 0.269 RESID 148 (I): HA 3.223 3.223 3.492 -0.269 RESID 148 (I): CA 65.890 65.890 65.496 0.394 RESID 148 (I): CB 37.750 37.750 37.378 0.372 RESID 148 (I): H 8.048 8.048 7.925 0.123 RESID 149 (D): N 118.490 118.490 120.079 -1.589 RESID 149 (D): HA 3.791 3.791 3.907 -0.116 RESID 149 (D): C 176.744 176.744 178.303 -1.559 RESID 149 (D): CA 56.707 56.707 57.379 -0.672 RESID 149 (D): CB 41.799 41.799 40.560 1.239 RESID 149 (D): H 8.608 8.608 8.156 0.452 RESID 150 (H): N 112.270 112.270 116.720 -4.450 RESID 150 (H): HA 4.511 4.511 4.533 -0.022 RESID 150 (H): C 175.981 175.981 177.489 -1.508 RESID 150 (H): CA 58.672 58.672 58.901 -0.229 RESID 150 (H): CB 30.069 30.069 30.796 -0.727 RESID 150 (H): H 7.653 7.653 8.175 -0.522 RESID 151 (I): N 115.565 115.565 119.065 -3.500 RESID 151 (I): HA 3.574 3.574 4.064 -0.490 RESID 151 (I): C 176.762 176.762 176.681 0.081 RESID 151 (I): CA 62.559 62.559 63.666 -1.107 RESID 151 (I): CB 37.993 37.993 38.848 -0.855 RESID 151 (I): H 8.705 8.705 7.765 0.940 RESID 152 (V): N 117.023 117.023 118.874 -1.851 RESID 152 (V): HA 3.839 3.839 3.866 -0.027 RESID 152 (V): C 177.153 177.153 177.524 -0.371 RESID 152 (V): CA 64.449 64.449 65.494 -1.045 RESID 152 (V): CB 31.923 31.923 32.213 -0.290 RESID 152 (V): H 7.289 7.289 7.721 -0.432 RESID 153 (L): N 115.156 115.156 117.190 -2.034 RESID 153 (L): HA 4.458 4.458 4.168 0.290 RESID 153 (L): C 176.502 176.502 176.616 -0.114 RESID 153 (L): CA 53.239 53.239 55.325 -2.087 RESID 153 (L): CB 41.684 41.684 41.478 0.206 RESID 153 (L): H 7.547 7.547 7.873 -0.326 RESID 154 (N): N 114.633 114.633 113.991 0.642 RESID 154 (N): HA 4.133 4.133 4.242 -0.109 RESID 154 (N): C 174.046 174.046 173.932 0.114 RESID 154 (N): CA 54.198 54.198 53.797 0.401 RESID 154 (N): CB 38.025 38.025 37.178 0.847 RESID 154 (N): H 7.167 7.167 7.706 -0.539 RESID 155 (D): N 114.010 114.010 114.640 -0.630 RESID 155 (D): HA 3.836 3.836 4.009 -0.173 RESID 155 (D): C 177.153 177.153 176.446 0.707 RESID 155 (D): CA 54.958 54.958 54.755 0.203 RESID 155 (D): CB 38.364 38.364 39.876 -1.512 RESID 155 (D): H 9.049 9.049 8.351 0.698 RESID 156 (I): N 123.991 123.991 120.477 3.514 RESID 156 (I): HA 4.054 4.054 3.744 0.310 RESID 156 (I): C 178.009 178.009 176.753 1.256 RESID 156 (I): CA 63.549 63.549 62.938 0.612 RESID 156 (I): CB 37.559 37.559 37.972 -0.413 RESID 156 (I): H 6.459 6.459 7.596 -1.137 RESID 157 (S): N 122.663 122.663 115.573 7.090 RESID 157 (S): HA 3.319 3.319 3.632 -0.313 RESID 157 (S): C 177.153 177.153 175.005 2.148 RESID 157 (S): CA 60.308 60.308 60.537 -0.229 RESID 157 (S): CB 60.800 60.800 62.392 -1.592 RESID 157 (S): H 9.063 9.063 7.577 1.486 RESID 158 (K): N 116.410 116.410 119.702 -3.292 RESID 158 (K): HA 4.377 4.377 4.339 0.038 RESID 158 (K): C 177.153 177.153 176.786 0.367 RESID 158 (K): CA 55.177 55.177 55.162 0.015 RESID 158 (K): CB 32.322 32.322 31.934 0.388 RESID 158 (K): H 7.272 7.272 7.313 -0.041 RESID 159 (S): N 116.638 116.638 116.982 -0.344 RESID 159 (S): HA 4.349 4.349 4.496 -0.147 RESID 159 (S): C 174.921 174.921 174.929 -0.008 RESID 159 (S): CA 58.340 58.340 57.823 0.517 RESID 159 (S): CB 65.902 65.902 64.451 1.451 RESID 159 (S): H 7.961 7.961 7.754 0.207 RESID 160 (A): N 125.438 125.438 129.655 -4.217 RESID 160 (A): HA 4.051 4.051 3.993 0.058 RESID 160 (A): CA 55.490 55.490 55.193 0.297 RESID 160 (A): CB 17.891 17.891 18.268 -0.377 RESID 160 (A): H 9.104 9.104 9.074 0.030 RESID 161 (Q): N 115.908 115.908 117.790 -1.882 RESID 161 (Q): HA 4.068 4.068 4.133 -0.065 RESID 161 (Q): C 178.493 178.493 178.321 0.172 RESID 161 (Q): CA 59.003 59.003 58.369 0.634 RESID 161 (Q): CB 27.982 27.982 28.107 -0.125 RESID 161 (Q): H 8.868 8.868 8.594 0.274 RESID 162 (F): N 119.341 119.341 121.507 -2.166 RESID 162 (F): HA 3.822 3.822 3.941 -0.119 RESID 162 (F): C 176.967 176.967 176.895 0.072 RESID 162 (F): CA 61.534 61.534 60.192 1.342 RESID 162 (F): CB 39.104 39.104 39.078 0.026 RESID 162 (F): H 7.836 7.836 7.977 -0.141 RESID 163 (K): N 119.558 119.558 120.620 -1.062 RESID 163 (K): HA 3.808 3.808 3.888 -0.080 RESID 163 (K): C 178.958 178.958 178.928 0.030 RESID 163 (K): CA 60.893 60.893 60.029 0.864 RESID 163 (K): CB 31.421 31.421 32.214 -0.793 RESID 163 (K): H 8.566 8.566 7.464 1.102 RESID 164 (Q): N 116.718 116.718 117.048 -0.330 RESID 164 (Q): HA 4.040 4.040 4.074 -0.034 RESID 164 (Q): C 178.344 178.344 178.673 -0.329 RESID 164 (Q): CA 58.396 58.396 58.323 0.073 RESID 164 (Q): CB 28.451 28.451 28.176 0.275 RESID 164 (Q): H 7.521 7.521 8.132 -0.611 RESID 165 (I): N 121.324 121.324 119.106 2.218 RESID 165 (I): HA 3.343 3.343 3.740 -0.397 RESID 165 (I): C 177.730 177.730 177.396 0.334 RESID 165 (I): CA 65.350 65.350 63.777 1.573 RESID 165 (I): CB 38.083 38.083 37.844 0.239 RESID 165 (I): H 6.880 6.880 7.268 -0.388 RESID 166 (F): N 121.586 121.586 121.593 -0.007 RESID 166 (F): HA 3.449 3.449 3.753 -0.304 RESID 166 (F): C 177.228 177.228 176.661 0.567 RESID 166 (F): CA 59.661 59.661 61.416 -1.756 RESID 166 (F): CB 38.731 38.731 39.139 -0.408 RESID 166 (F): H 8.541 8.541 8.215 0.326 RESID 167 (A): N 121.948 121.948 118.927 3.021 RESID 167 (A): HA 3.555 3.555 4.014 -0.459 RESID 167 (A): C 178.623 178.623 178.272 0.351 RESID 167 (A): CA 54.428 54.428 53.726 0.702 RESID 167 (A): CB 17.959 17.959 18.253 -0.294 RESID 167 (A): H 8.171 8.171 8.485 -0.314 RESID 168 (K): N 115.207 115.207 118.416 -3.209 RESID 168 (K): HA 4.202 4.202 4.071 0.131 RESID 168 (K): C 178.697 178.697 177.721 0.976 RESID 168 (K): CA 57.524 57.524 58.697 -1.173 RESID 168 (K): CB 34.032 34.032 33.096 0.936 RESID 168 (K): H 6.942 6.942 7.592 -0.650 RESID 169 (E): N 116.644 116.644 114.803 1.841 RESID 169 (E): HA 4.277 4.277 4.343 -0.066 RESID 169 (E): C 176.632 176.632 177.411 -0.779 RESID 169 (E): CA 57.501 57.501 56.254 1.247 RESID 169 (E): CB 31.061 31.061 30.586 0.475 RESID 169 (E): H 8.353 8.353 7.623 0.730 RESID 170 (G): N 105.844 105.844 109.149 -3.305 RESID 170 (G): C 172.799 172.799 174.213 -1.414 RESID 170 (G): CA 45.537 45.537 46.096 -0.559 RESID 170 (G): H 7.613 7.613 8.393 -0.780 RESID 171 (R): N 114.317 114.317 115.955 -1.638 RESID 171 (R): HA 4.273 4.273 4.301 -0.028 RESID 171 (R): C 179.293 179.293 177.106 2.187 RESID 171 (R): CA 55.987 55.987 56.417 -0.430 RESID 171 (R): CB 29.044 29.044 31.000 -1.956 RESID 171 (R): H 7.376 7.376 7.051 0.325 RESID 172 (S): N 116.379 116.379 116.391 -0.012 RESID 172 (S): HA 4.238 4.238 4.276 -0.038 RESID 172 (S): C 173.506 173.506 175.627 -2.121 RESID 172 (S): CA 60.784 60.784 60.011 0.772 RESID 172 (S): CB 64.029 64.029 62.979 1.050 RESID 172 (S): H 8.010 8.010 8.206 -0.196 RESID 173 (L): N 121.770 121.770 121.733 0.037 RESID 173 (L): HA 4.437 4.437 4.221 0.216 RESID 173 (L): C 177.135 177.135 176.172 0.963 RESID 173 (L): CA 53.196 53.196 56.011 -2.814 RESID 173 (L): CB 42.945 42.945 42.464 0.481 RESID 173 (L): H 9.088 9.088 7.584 1.504 RESID 174 (G): N 107.190 107.190 105.319 1.871 RESID 174 (G): C 172.948 172.948 173.537 -0.589 RESID 174 (G): CA 44.128 44.128 44.423 -0.295 RESID 174 (G): H 7.469 7.469 7.811 -0.342 RESID 175 (N): N 118.367 118.367 116.709 1.658 RESID 175 (N): HA 4.470 4.470 4.420 0.050 RESID 175 (N): CA 52.746 52.746 54.080 -1.334 RESID 175 (N): CB 37.257 37.257 37.681 -0.424 RESID 175 (N): H 8.703 8.703 8.721 -0.018 RESID 176 (V): N 112.568 112.568 114.491 -1.923 RESID 176 (V): HA 3.465 3.465 3.825 -0.360 RESID 176 (V): C 177.265 177.265 176.442 0.823 RESID 176 (V): CA 66.565 66.565 64.589 1.976 RESID 176 (V): CB 31.630 31.630 31.828 -0.198 RESID 176 (V): H 8.228 8.228 8.187 0.041 RESID 177 (N): N 117.588 117.588 116.791 0.797 RESID 177 (N): HA 4.678 4.678 4.673 0.005 RESID 177 (N): C 173.190 173.190 174.960 -1.770 RESID 177 (N): CA 53.826 53.826 54.444 -0.618 RESID 177 (N): CB 37.790 37.790 38.516 -0.726 RESID 177 (N): H 8.642 8.642 8.261 0.381 RESID 178 (Y): N 119.568 119.568 120.375 -0.807 RESID 178 (Y): HA 4.914 4.914 4.707 0.207 RESID 178 (Y): CA 59.609 59.609 60.284 -0.675 RESID 178 (Y): CB 41.395 41.395 40.728 0.667 RESID 178 (Y): H 8.018 8.018 8.132 -0.114 RESID 179 (L): N 118.867 118.867 117.779 1.088 RESID 179 (L): HA 4.116 4.116 4.442 -0.326 RESID 179 (L): CA 57.857 57.857 56.776 1.081 RESID 179 (L): CB 41.804 41.804 41.848 -0.044 RESID 179 (L): H 8.437 8.437 8.632 -0.195 RESID 180 (G): N 93.079 93.079 104.668 -11.589 RESID 180 (G): CA 45.666 45.666 45.613 0.053 RESID 180 (G): H 6.538 6.538 7.525 -0.987 RESID 181 (V): N 116.071 116.071 120.055 -3.984 RESID 181 (V): HA 4.071 4.071 3.925 0.146 RESID 181 (V): C 175.014 175.014 175.125 -0.111 RESID 181 (V): CA 62.661 62.661 63.792 -1.131 RESID 181 (V): CB 34.392 34.392 32.249 2.143 RESID 181 (V): H 6.878 6.878 7.479 -0.601 RESID 182 (Y): N 120.167 120.167 115.332 4.835 RESID 182 (Y): HA 5.113 5.113 4.994 0.119 RESID 182 (Y): C 173.916 173.916 173.607 0.309 RESID 182 (Y): CA 54.006 54.006 55.095 -1.089 RESID 182 (Y): CB 38.983 38.983 39.005 -0.022 RESID 182 (Y): H 7.172 7.172 7.591 -0.419 RESID 183 (P): HA 3.543 3.543 4.468 -0.925 RESID 183 (P): CA 65.350 65.350 64.514 0.836 RESID 183 (P): CB 30.310 30.310 32.197 -1.887 RESID 184 (E): N 117.726 117.726 119.466 -1.740 RESID 184 (E): HA 4.168 4.168 3.886 0.282 RESID 184 (E): C 180.893 180.893 178.479 2.414 RESID 184 (E): CA 59.139 59.139 59.957 -0.818 RESID 184 (E): CB 27.376 27.376 28.015 -0.639 RESID 184 (E): H 10.713 10.713 8.627 2.086 RESID 185 (E): N 120.258 120.258 120.624 -0.366 RESID 185 (E): HA 4.636 4.636 4.319 0.317 RESID 185 (E): CA 57.698 57.698 59.068 -1.370 RESID 185 (E): CB 28.284 28.284 29.147 -0.863 RESID 185 (E): H 7.568 7.568 8.453 -0.885 RESID 186 (F): N 120.489 120.489 121.237 -0.748 RESID 186 (F): HA 4.425 4.425 4.362 0.063 RESID 186 (F): C 178.754 178.754 177.273 1.481 RESID 186 (F): CA 62.837 62.837 60.460 2.377 RESID 186 (F): CB 39.254 39.254 39.184 0.071 RESID 186 (F): H 8.083 8.083 7.811 0.272 RESID 187 (F): N 119.450 119.450 122.103 -2.653 RESID 187 (F): HA 3.517 3.517 4.043 -0.526 RESID 187 (F): C 175.051 175.051 176.843 -1.792 RESID 187 (F): CA 62.817 62.817 61.712 1.105 RESID 187 (F): CB 39.434 39.434 38.698 0.736 RESID 187 (F): H 9.290 9.290 8.932 0.358 RESID 188 (A): N 120.314 120.314 120.420 -0.106 RESID 188 (A): HA 3.347 3.347 3.515 -0.168 RESID 188 (A): C 178.270 178.270 179.475 -1.205 RESID 188 (A): CA 54.429 54.429 54.957 -0.528 RESID 188 (A): CB 15.422 15.422 17.489 -2.067 RESID 188 (A): H 7.053 7.053 8.244 -1.191 RESID 189 (E): N 117.628 117.628 119.451 -1.823 RESID 189 (E): HA 4.627 4.627 4.392 0.235 RESID 189 (E): C 179.311 179.311 178.850 0.461 RESID 189 (E): CA 58.192 58.192 58.943 -0.751 RESID 189 (E): CB 30.877 30.877 29.793 1.084 RESID 189 (E): H 8.455 8.455 8.469 -0.014 RESID 190 (S): N 116.773 116.773 116.338 0.435 RESID 190 (S): HA 3.719 3.719 4.256 -0.537 RESID 190 (S): C 175.377 175.377 176.490 -1.113 RESID 190 (S): CA 63.539 63.539 62.207 1.332 RESID 190 (S): CB 61.831 61.831 62.664 -0.833 RESID 190 (S): H 8.292 8.292 8.310 -0.018 RESID 191 (F): N 123.881 123.881 123.538 0.343 RESID 191 (F): HA 3.490 3.490 4.008 -0.518 RESID 191 (F): C 176.871 176.871 176.378 0.493 RESID 191 (F): CA 61.614 61.614 61.461 0.153 RESID 191 (F): CB 39.331 39.331 38.535 0.796 RESID 191 (F): H 8.204 8.204 8.501 -0.297 RESID 192 (A): N 119.956 119.956 122.313 -2.357 RESID 192 (A): HA 4.044 4.044 4.087 -0.043 RESID 192 (A): C 178.902 178.902 179.531 -0.629 RESID 192 (A): CA 55.939 55.939 55.315 0.624 RESID 192 (A): CB 17.827 17.827 17.970 -0.143 RESID 192 (A): H 7.940 7.940 8.260 -0.320 RESID 193 (Y): N 116.693 116.693 118.072 -1.379 RESID 193 (Y): HA 3.742 3.742 4.174 -0.432 RESID 193 (Y): C 178.863 178.863 177.973 0.890 RESID 193 (Y): CA 61.974 61.974 62.697 -0.723 RESID 193 (Y): CB 39.254 39.254 38.291 0.963 RESID 193 (Y): H 8.768 8.768 8.534 0.234 RESID 194 (Y): N 118.118 118.118 120.000 -1.882 RESID 194 (Y): HA 3.456 3.456 4.121 -0.665 RESID 194 (Y): C 177.842 177.842 176.200 1.642 RESID 194 (Y): CA 61.927 61.927 61.325 0.602 RESID 194 (Y): CB 38.190 38.190 38.584 -0.394 RESID 194 (Y): H 8.578 8.578 8.120 0.458 RESID 195 (Y): N 110.741 110.741 113.748 -3.007 RESID 195 (Y): HA 4.285 4.285 4.454 -0.169 RESID 195 (Y): C 176.558 176.558 176.790 -0.232 RESID 195 (Y): CA 60.578 60.578 59.187 1.391 RESID 195 (Y): CB 40.563 40.563 39.306 1.256 RESID 195 (Y): H 7.407 7.407 7.922 -0.515 RESID 196 (L): N 123.204 123.204 120.678 2.526 RESID 196 (L): HA 3.936 3.936 4.111 -0.175 RESID 196 (L): C 175.572 175.572 176.981 -1.409 RESID 196 (L): CA 60.628 60.628 56.596 4.032 RESID 196 (L): CB 39.074 39.074 42.247 -3.173 RESID 196 (L): H 8.020 8.020 8.333 -0.313 RESID 197 (N): N 108.934 108.934 111.031 -2.097 RESID 197 (N): HA 4.531 4.531 4.789 -0.258 RESID 197 (N): C 174.400 174.400 174.357 0.043 RESID 197 (N): CA 52.724 52.724 52.552 0.172 RESID 197 (N): CB 38.972 38.972 38.745 0.227 RESID 197 (N): H 7.504 7.504 7.784 -0.280 RESID 198 (Q): N 115.806 115.806 118.707 -2.901 RESID 198 (Q): HA 4.762 4.762 3.962 0.800 RESID 198 (Q): C 177.953 177.953 177.130 0.823 RESID 198 (Q): CA 58.778 58.778 59.561 -0.783 RESID 198 (Q): CB 28.809 28.809 28.425 0.383 RESID 198 (Q): H 8.529 8.529 8.811 -0.282 RESID 199 (D): N 121.708 121.708 118.382 3.326 RESID 199 (D): HA 4.433 4.433 4.425 0.008 RESID 199 (D): C 179.572 179.572 178.263 1.309 RESID 199 (D): CA 57.520 57.520 57.612 -0.092 RESID 199 (D): CB 40.797 40.797 41.032 -0.235 RESID 199 (D): H 8.224 8.224 8.128 0.096 RESID 200 (T): N 115.219 115.219 113.790 1.429 RESID 200 (T): HA 3.934 3.934 4.183 -0.249 RESID 200 (T): CA 65.926 65.926 66.668 -0.742 RESID 200 (T): CB 69.726 69.726 68.563 1.163 RESID 200 (T): H 8.976 8.976 8.757 0.219 RESID 201 (N): N 124.674 124.674 120.643 4.031 RESID 201 (N): HA 4.007 4.007 4.687 -0.680 RESID 201 (N): C 176.632 176.632 177.519 -0.887 RESID 201 (N): CA 59.048 59.048 56.295 2.753 RESID 201 (N): CB 39.794 39.794 37.340 2.454 RESID 201 (N): H 8.195 8.195 8.431 -0.236 RESID 202 (S): N 113.621 113.621 117.877 -4.256 RESID 202 (S): HA 4.007 4.007 4.075 -0.068 RESID 202 (S): C 177.153 177.153 176.229 0.924 RESID 202 (S): CA 61.671 61.671 62.607 -0.936 RESID 202 (S): CB 62.751 62.751 62.950 -0.199 RESID 202 (S): H 8.104 8.104 7.861 0.243 RESID 203 (K): N 123.785 123.785 122.896 0.889 RESID 203 (K): HA 4.076 4.076 4.074 0.002 RESID 203 (K): C 178.754 178.754 178.475 0.279 RESID 203 (K): CA 59.060 59.060 58.904 0.156 RESID 203 (K): CB 31.962 31.962 32.205 -0.243 RESID 203 (K): H 8.168 8.168 7.852 0.316 RESID 204 (L): N 120.459 120.459 119.293 1.166 RESID 204 (L): HA 3.857 3.857 4.234 -0.377 RESID 204 (L): C 176.934 176.934 178.309 -1.375 RESID 204 (L): CA 58.546 58.546 57.440 1.106 RESID 204 (L): CB 41.573 41.573 41.322 0.251 RESID 204 (L): H 8.355 8.355 8.398 -0.043 RESID 205 (K): N 117.936 117.936 120.938 -3.002 RESID 205 (K): HA 3.054 3.054 3.804 -0.750 RESID 205 (K): C 177.376 177.376 179.038 -1.662 RESID 205 (K): CA 59.609 59.609 59.171 0.438 RESID 205 (K): CB 32.115 32.115 31.756 0.359 RESID 205 (K): H 7.679 7.679 8.259 -0.580 RESID 206 (S): N 108.602 108.602 113.708 -5.106 RESID 206 (S): HA 4.119 4.119 4.261 -0.142 RESID 206 (S): C 175.683 175.683 176.249 -0.566 RESID 206 (S): CA 60.173 60.173 60.864 -0.691 RESID 206 (S): CB 63.504 63.504 63.544 -0.040 RESID 206 (S): H 7.323 7.323 7.995 -0.672 RESID 207 (A): N 121.983 121.983 122.651 -0.668 RESID 207 (A): HA 4.297 4.297 4.224 0.073 RESID 207 (A): C 178.381 178.381 176.750 1.631 RESID 207 (A): CA 54.467 54.467 54.117 0.350 RESID 207 (A): CB 20.438 20.438 20.167 0.271 RESID 207 (A): H 8.249 8.249 8.323 -0.074 RESID 208 (C): N 113.484 113.484 114.819 -1.335 RESID 208 (C): HA 4.547 4.547 5.513 -0.966 RESID 208 (C): C 171.088 171.088 173.401 -2.313 RESID 208 (C): CA 55.009 55.009 55.155 -0.146 RESID 208 (C): CB 28.901 28.901 27.497 1.404 RESID 208 (C): H 8.628 8.628 8.274 0.354 RESID 209 (P): HA 4.338 4.338 4.515 -0.177 RESID 209 (P): CA 65.618 65.618 65.438 0.180 RESID 209 (P): CB 32.028 32.028 32.274 -0.246 RESID 210 (Q): N 122.597 122.597 117.386 5.211 RESID 210 (Q): HA 4.242 4.242 4.196 0.046 RESID 210 (Q): C 180.502 180.502 178.379 2.123 RESID 210 (Q): CA 59.678 59.678 59.251 0.427 RESID 210 (Q): CB 28.811 28.811 27.509 1.302 RESID 210 (Q): H 11.292 11.292 8.901 2.391 RESID 211 (T): N 125.894 125.894 116.551 9.343 RESID 211 (T): HA 3.715 3.715 4.232 -0.517 RESID 211 (T): CA 68.906 68.906 66.733 2.173 RESID 211 (T): CB 68.001 68.001 68.496 -0.495 RESID 211 (T): H 10.185 10.185 8.134 2.051 RESID 212 (Y): N 122.353 122.353 122.644 -0.291 RESID 212 (Y): HA 3.725 3.725 4.376 -0.651 RESID 212 (Y): C 177.135 177.135 177.695 -0.560 RESID 212 (Y): CA 63.414 63.414 62.223 1.191 RESID 212 (Y): CB 39.344 39.344 38.484 0.860 RESID 212 (Y): H 9.081 9.081 8.563 0.518 RESID 213 (S): N 112.623 112.623 114.761 -2.138 RESID 213 (S): HA 4.318 4.318 4.463 -0.145 RESID 213 (S): C 176.260 176.260 176.469 -0.209 RESID 213 (S): CA 61.818 61.818 61.430 0.388 RESID 213 (S): CB 62.752 62.752 63.085 -0.333 RESID 213 (S): H 8.164 8.164 8.173 -0.009 RESID 214 (F): N 123.428 123.428 123.509 -0.081 RESID 214 (F): HA 4.194 4.194 4.327 -0.133 RESID 214 (F): C 178.195 178.195 176.701 1.494 RESID 214 (F): CA 61.576 61.576 61.428 0.148 RESID 214 (F): CB 39.614 39.614 39.484 0.130 RESID 214 (F): H 8.374 8.374 8.343 0.031 RESID 215 (L): N 119.958 119.958 119.329 0.629 RESID 215 (L): HA 3.683 3.683 3.681 0.002 RESID 215 (L): C 179.981 179.981 178.704 1.277 RESID 215 (L): CA 57.697 57.697 57.855 -0.158 RESID 215 (L): CB 40.784 40.784 41.358 -0.574 RESID 215 (L): H 8.444 8.444 8.580 -0.136 RESID 216 (Q): N 121.480 121.480 118.452 3.028 RESID 216 (Q): HA 3.771 3.771 3.978 -0.207 RESID 216 (Q): C 179.051 179.051 177.246 1.805 RESID 216 (Q): CA 59.225 59.225 58.661 0.564 RESID 216 (Q): CB 29.684 29.684 28.466 1.218 RESID 216 (Q): H 8.502 8.502 8.603 -0.101 RESID 217 (N): N 116.472 116.472 116.916 -0.444 RESID 217 (N): HA 4.327 4.327 4.639 -0.312 RESID 217 (N): C 177.562 177.562 177.282 0.280 RESID 217 (N): CA 55.639 55.639 54.664 0.974 RESID 217 (N): CB 38.444 38.444 38.323 0.121 RESID 217 (N): H 8.044 8.044 7.331 0.713 RESID 218 (L): N 121.399 121.399 120.719 0.680 RESID 218 (L): HA 3.842 3.842 4.084 -0.242 RESID 218 (L): C 177.414 177.414 177.485 -0.071 RESID 218 (L): CA 56.948 56.948 57.044 -0.096 RESID 218 (L): CB 42.894 42.894 42.214 0.680 RESID 218 (L): H 7.589 7.589 7.717 -0.128 RESID 219 (A): N 117.806 117.806 116.939 0.867 RESID 219 (A): HA 3.891 3.891 4.409 -0.518 RESID 219 (A): C 176.409 176.409 176.902 -0.493 RESID 219 (A): CA 52.398 52.398 51.848 0.550 RESID 219 (A): CB 18.638 18.638 18.574 0.064 RESID 219 (A): H 6.789 6.789 7.638 -0.849 N HA C CA CB H RESID 30 (T): -1.527 0.086 -0.308 -2.548 0.819 -0.043 RESID 31 (I): 1.302 -0.311 -0.703 1.875 0.692 -0.030 RESID 32 (Q): 1.255 -0.185 -0.250 0.101 0.116 0.276 RESID 33 (Q): -0.127 0.067 0.590 0.157 -0.267 -0.490 RESID 34 (N): 0.213 -0.165 0.562 -0.085 -1.116 0.433 RESID 35 (K): 1.112 -0.216 0.753 0.767 -0.860 0.273 RESID 36 (D): 3.840 -0.129 2.035 0.804 -0.987 0.368 RESID 37 (T): 4.520 -0.213 -0.282 0.573 -1.143 0.545 RESID 38 (L): -1.931 -0.002 0.550 0.208 -0.161 0.050 RESID 39 (S): 3.752 0.140 -0.011 0.695 -0.062 0.253 RESID 40 (Q): -0.643 0.095 -1.723 -1.185 0.209 -0.004 RESID 41 (I): 2.874 -0.011 -0.876 1.006 1.962 0.050 RESID 42 (V): -1.683 0.127 0.303 0.515 -1.749 0.098 RESID 43 (V): 2.404 -0.168 0.378 0.149 0.558 -0.055 RESID 44 (F): -0.980 -0.092 -1.107 0.008 -0.305 -0.000 RESID 45 (P): ----- 0.161 ----- -0.156 -0.487 ----- RESID 46 (T): -0.888 -0.110 -0.002 0.033 0.421 -0.046 RESID 47 (G): 0.083 ----- 0.244 0.257 ----- 0.201 RESID 48 (N): ----- -0.122 ----- 0.018 -0.574 ----- RESID 49 (Y): -1.920 -0.190 -1.392 -0.257 -0.918 -0.371 RESID 50 (D): -5.312 -0.177 -1.366 -1.564 -1.564 -0.160 RESID 51 (K): 4.680 -0.287 0.774 0.216 0.076 -0.158 RESID 52 (N): -0.700 -0.098 0.802 -0.029 -0.181 -0.276 RESID 53 (E): 2.312 0.209 -0.011 -1.837 -0.869 0.217 RESID 54 (A): -0.623 -0.049 -0.131 0.515 -0.161 0.455 RESID 55 (N): -3.725 -0.063 0.307 -0.658 -0.791 0.039 RESID 56 (A): 1.535 0.035 0.302 0.345 -0.395 0.183 RESID 57 (M): -0.966 0.085 -0.133 -0.536 1.854 -0.289 RESID 58 (V): 0.319 -0.213 -0.679 0.965 0.005 -0.462 RESID 59 (N): -1.386 -0.257 0.820 -0.292 -0.949 -0.136 RESID 60 (R): -0.192 0.118 0.616 1.276 0.627 -0.526 RESID 61 (L): 0.961 -0.298 -0.767 0.940 0.968 -0.164 RESID 62 (A): -3.724 -0.314 -3.117 -0.901 -0.853 -0.275 RESID 63 (N): -0.784 -0.096 2.038 -0.665 1.016 -0.391 RESID 64 (I): 2.178 -1.375 -1.713 1.675 -1.635 0.330 RESID 65 (D): ----- -0.482 ----- 2.484 -0.913 -3.195 RESID 66 (G): 2.464 ----- -0.060 0.922 ----- 0.385 RESID 67 (K): -1.497 0.121 1.921 0.403 -0.082 0.672 RESID 68 (Y): -2.234 0.040 0.348 -2.075 0.110 -0.017 RESID 69 (L): -4.035 -0.145 -0.512 0.189 0.286 -0.562 RESID 70 (N): -1.230 -0.170 -0.078 0.242 -0.358 0.281 RESID 71 (A): -1.234 0.081 0.976 0.020 0.872 -0.751 RESID 72 (L): 1.161 -0.089 -0.378 0.764 -0.871 -0.090 RESID 73 (K): -0.873 0.155 1.061 -0.230 -0.228 -0.525 RESID 74 (Q): 2.500 -0.146 -1.140 0.327 -0.562 0.581 RESID 75 (N): -1.760 -0.191 -1.054 0.378 1.500 -0.354 RESID 76 (N): 1.342 0.070 -0.719 0.446 0.049 0.308 RESID 77 (L): 0.383 0.014 -0.327 -0.449 -0.840 -0.281 RESID 78 (K): 2.602 0.267 ----- -1.053 -2.994 -0.189 RESID 79 (I): 0.321 -0.332 -0.806 1.739 2.543 -0.694 RESID 80 (K): -1.155 0.056 -0.624 0.299 1.405 -0.400 RESID 81 (L): -2.418 0.483 0.588 -1.765 -0.194 -0.004 RESID 82 (L): 1.352 -0.071 2.102 -0.276 -1.200 0.392 RESID 83 (S): -0.835 0.106 -0.117 -0.266 0.577 0.342 RESID 84 (G): 2.458 ----- -1.577 -0.171 ----- -0.530 RESID 85 (K): -4.234 -0.581 1.309 0.740 0.882 -0.126 RESID 86 (L): 0.374 -0.661 -0.676 0.981 0.115 0.652 RESID 87 (T): -14.017 -0.678 -1.574 -2.449 -0.358 -1.854 RESID 88 (D): -3.293 -0.007 0.838 -0.281 -0.471 -0.565 RESID 89 (E): -1.322 -0.128 1.265 -1.079 -0.078 -0.549 RESID 90 (K): -1.904 -0.064 0.252 0.052 -0.364 -0.025 RESID 91 (E): -2.686 0.025 -2.594 -0.310 -1.152 1.303 RESID 92 (Y): -0.910 0.133 -0.722 0.154 0.818 0.027 RESID 93 (A): 0.341 -0.038 2.226 0.575 -0.777 -0.241 RESID 94 (Y): 0.947 -0.331 -0.341 1.987 -1.884 -0.021 RESID 95 (L): 1.493 -0.283 -0.111 0.759 -0.848 -0.582 RESID 96 (K): 0.191 0.059 0.989 -1.317 0.145 -0.690 RESID 97 (G): 9.718 ----- -1.580 1.670 ----- 1.323 RESID 98 (V): 4.213 -0.056 -0.634 0.118 -0.480 0.621 RESID 99 (V): 5.645 -0.252 -0.453 1.265 0.384 0.417 RESID 100 (P): ----- -0.260 ----- 0.176 -0.621 ----- RESID 101 (K): 1.144 0.264 -0.034 -0.283 -0.188 -0.040 RESID 102 (G): 2.134 ----- 0.718 0.536 ----- 0.196 RESID 103 (W): 0.233 -0.175 -0.099 1.055 -1.241 0.209 RESID 104 (E): 4.612 -0.062 -1.277 0.897 -1.730 1.152 RESID 105 (G): ----- ----- ----- -0.052 ----- ----- RESID 106 (T): -5.550 0.020 0.360 1.435 1.940 0.374 RESID 107 (G): -0.436 ----- -0.428 0.215 ----- 0.213 RESID 108 (K): 1.068 -0.081 0.442 1.008 -0.004 0.513 RESID 109 (T): -2.070 -0.064 0.685 -0.583 1.400 0.342 RESID 110 (W): -2.153 -0.214 -1.343 -0.225 0.840 0.409 RESID 111 (D): -4.982 -0.031 ----- -0.975 0.323 -0.458 RESID 112 (D): -1.868 -0.432 0.658 0.682 0.604 -0.133 RESID 113 (V): 4.653 -0.034 1.684 -0.122 -1.258 0.144 RESID 114 (P): ----- -0.573 ----- 0.280 -0.541 ----- RESID 115 (G): -0.324 ----- ----- 0.621 ----- -0.639 RESID 116 (L): 5.680 -0.453 ----- 1.690 1.354 -0.125 RESID 117 (G): 6.058 ----- ----- 1.210 ----- -0.053 RESID 118 (G): 1.958 ----- ----- 1.363 ----- -1.531 RESID 119 (S): 1.079 ----- ----- 0.887 0.118 0.270 RESID 120 (T): -2.643 -0.209 ----- -1.912 -1.192 0.168 RESID 121 (V): 0.082 0.244 ----- 1.517 -0.215 -0.325 RESID 122 (A): 2.771 0.186 ----- -0.078 -0.898 0.165 RESID 123 (L): -2.653 -0.142 -0.015 -0.409 0.470 -0.507 RESID 124 (R): -1.946 -0.568 -1.349 4.288 0.911 -0.165 RESID 125 (I): -0.764 0.096 0.114 -0.027 0.938 -0.103 RESID 126 (G): 0.924 ----- 0.479 -1.252 ----- -0.375 RESID 127 (F): -0.516 0.040 -3.147 -0.221 -1.171 -0.067 RESID 128 (S): 0.759 -0.010 ----- 3.945 0.645 0.173 RESID 129 (N): -2.729 -0.367 -1.157 1.773 -1.278 0.773 RESID 130 (K): -3.833 -0.172 -0.244 0.481 1.162 -1.020 RESID 131 (G): 0.221 ----- 0.966 -0.629 ----- -0.653 RESID 132 (K): -0.061 0.419 -1.518 -0.575 -2.495 0.120 RESID 133 (G): -4.946 ----- -0.173 -0.360 ----- -0.622 RESID 134 (H): 0.043 -0.321 0.447 0.800 1.397 0.106 RESID 135 (D): 0.774 0.330 ----- 1.364 2.010 0.192 RESID 136 (A): 9.958 0.320 ----- -0.032 1.373 3.333 RESID 137 (I): -4.313 0.164 ----- -1.633 -0.327 2.519 RESID 138 (N): 0.461 -0.181 -0.721 2.171 3.026 -0.993 RESID 139 (L): 2.841 -0.855 ----- 1.774 1.934 0.593 RESID 140 (E): -2.460 0.059 ----- -0.682 0.121 1.890 RESID 141 (L): 4.781 -0.017 -1.551 1.590 0.423 1.441 RESID 142 (H): -3.515 -0.257 ----- -0.101 -1.091 -0.519 RESID 143 (E): -4.146 0.243 ----- -0.396 -0.133 0.555 RESID 144 (T): -0.860 -0.338 ----- 1.212 -1.966 -0.779 RESID 145 (A): 0.115 -0.839 0.212 0.526 2.136 -0.491 RESID 146 (H): -4.664 0.457 ----- -1.850 -1.026 -1.097 RESID 147 (A): 0.731 0.614 ----- -0.609 -0.118 -0.419 RESID 148 (I): 0.269 -0.269 ----- 0.394 0.372 0.123 RESID 149 (D): -1.589 -0.116 -1.559 -0.672 1.239 0.452 RESID 150 (H): -4.450 -0.022 -1.508 -0.229 -0.727 -0.522 RESID 151 (I): -3.500 -0.490 0.081 -1.107 -0.855 0.940 RESID 152 (V): -1.851 -0.027 -0.371 -1.045 -0.290 -0.432 RESID 153 (L): -2.034 0.290 -0.114 -2.087 0.206 -0.326 RESID 154 (N): 0.642 -0.109 0.114 0.401 0.847 -0.539 RESID 155 (D): -0.630 -0.173 0.707 0.203 -1.512 0.698 RESID 156 (I): 3.514 0.310 1.256 0.612 -0.413 -1.137 RESID 157 (S): 7.090 -0.313 2.148 -0.229 -1.592 1.486 RESID 158 (K): -3.292 0.038 0.367 0.015 0.388 -0.041 RESID 159 (S): -0.344 -0.147 -0.008 0.517 1.451 0.207 RESID 160 (A): -4.217 0.058 ----- 0.297 -0.377 0.030 RESID 161 (Q): -1.882 -0.065 0.172 0.634 -0.125 0.274 RESID 162 (F): -2.166 -0.119 0.072 1.342 0.026 -0.141 RESID 163 (K): -1.062 -0.080 0.030 0.864 -0.793 1.102 RESID 164 (Q): -0.330 -0.034 -0.329 0.073 0.275 -0.611 RESID 165 (I): 2.218 -0.397 0.334 1.573 0.239 -0.388 RESID 166 (F): -0.007 -0.304 0.567 -1.756 -0.408 0.326 RESID 167 (A): 3.021 -0.459 0.351 0.702 -0.294 -0.314 RESID 168 (K): -3.209 0.131 0.976 -1.173 0.936 -0.650 RESID 169 (E): 1.841 -0.066 -0.779 1.247 0.475 0.730 RESID 170 (G): -3.305 ----- -1.414 -0.559 ----- -0.780 RESID 171 (R): -1.638 -0.028 2.187 -0.430 -1.956 0.325 RESID 172 (S): -0.012 -0.038 -2.121 0.772 1.050 -0.196 RESID 173 (L): 0.037 0.216 0.963 -2.814 0.481 1.504 RESID 174 (G): 1.871 ----- -0.589 -0.295 ----- -0.342 RESID 175 (N): 1.658 0.050 ----- -1.334 -0.424 -0.018 RESID 176 (V): -1.923 -0.360 0.823 1.976 -0.198 0.041 RESID 177 (N): 0.797 0.005 -1.770 -0.618 -0.726 0.381 RESID 178 (Y): -0.807 0.207 ----- -0.675 0.667 -0.114 RESID 179 (L): 1.088 -0.326 ----- 1.081 -0.044 -0.195 RESID 180 (G): -11.589 ----- ----- 0.053 ----- -0.987 RESID 181 (V): -3.984 0.146 -0.111 -1.131 2.143 -0.601 RESID 182 (Y): 4.835 0.119 0.309 -1.089 -0.022 -0.419 RESID 183 (P): ----- -0.925 ----- 0.836 -1.887 ----- RESID 184 (E): -1.740 0.282 2.414 -0.818 -0.639 2.086 RESID 185 (E): -0.366 0.317 ----- -1.370 -0.863 -0.885 RESID 186 (F): -0.748 0.063 1.481 2.377 0.071 0.272 RESID 187 (F): -2.653 -0.526 -1.792 1.105 0.736 0.358 RESID 188 (A): -0.106 -0.168 -1.205 -0.528 -2.067 -1.191 RESID 189 (E): -1.823 0.235 0.461 -0.751 1.084 -0.014 RESID 190 (S): 0.435 -0.537 -1.113 1.332 -0.833 -0.018 RESID 191 (F): 0.343 -0.518 0.493 0.153 0.796 -0.297 RESID 192 (A): -2.357 -0.043 -0.629 0.624 -0.143 -0.320 RESID 193 (Y): -1.379 -0.432 0.890 -0.723 0.963 0.234 RESID 194 (Y): -1.882 -0.665 1.642 0.602 -0.394 0.458 RESID 195 (Y): -3.007 -0.169 -0.232 1.391 1.256 -0.515 RESID 196 (L): 2.526 -0.175 -1.409 4.032 -3.173 -0.313 RESID 197 (N): -2.097 -0.258 0.043 0.172 0.227 -0.280 RESID 198 (Q): -2.901 0.800 0.823 -0.783 0.383 -0.282 RESID 199 (D): 3.326 0.008 1.309 -0.092 -0.235 0.096 RESID 200 (T): 1.429 -0.249 ----- -0.742 1.163 0.219 RESID 201 (N): 4.031 -0.680 -0.887 2.753 2.454 -0.236 RESID 202 (S): -4.256 -0.068 0.924 -0.936 -0.199 0.243 RESID 203 (K): 0.889 0.002 0.279 0.156 -0.243 0.316 RESID 204 (L): 1.166 -0.377 -1.375 1.106 0.251 -0.043 RESID 205 (K): -3.002 -0.750 -1.662 0.438 0.359 -0.580 RESID 206 (S): -5.106 -0.142 -0.566 -0.691 -0.040 -0.672 RESID 207 (A): -0.668 0.073 1.631 0.350 0.271 -0.074 RESID 208 (C): -1.335 -0.966 -2.313 -0.146 1.404 0.354 RESID 209 (P): ----- -0.177 ----- 0.180 -0.246 ----- RESID 210 (Q): 5.211 0.046 2.123 0.427 1.302 2.391 RESID 211 (T): 9.343 -0.517 ----- 2.173 -0.495 2.051 RESID 212 (Y): -0.291 -0.651 -0.560 1.191 0.860 0.518 RESID 213 (S): -2.138 -0.145 -0.209 0.388 -0.333 -0.009 RESID 214 (F): -0.081 -0.133 1.494 0.148 0.130 0.031 RESID 215 (L): 0.629 0.002 1.277 -0.158 -0.574 -0.136 RESID 216 (Q): 3.028 -0.207 1.805 0.564 1.218 -0.101 RESID 217 (N): -0.444 -0.312 0.280 0.974 0.121 0.713 RESID 218 (L): 0.680 -0.242 -0.071 -0.096 0.680 -0.128 RESID 219 (A): 0.867 -0.518 -0.493 0.550 0.064 -0.849 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 183 Average Difference: 0.193 +/- 3.095 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 205 Average Difference: 0.092 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 153 Average Difference: 0.041 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 191 Average Difference: -0.198 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.039 ppm Count: 175 Average Difference: 0.013 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 184 Average Difference: -0.017 +/- 0.724 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 122.797 -6.411 RESID 29 (T): HA 4.221 4.221 4.186 0.035 RESID 29 (T): C 176.111 176.111 175.884 0.227 RESID 29 (T): CA 64.034 64.034 64.832 -0.798 RESID 29 (T): CB 68.958 68.958 69.000 -0.042 RESID 29 (T): H 8.428 8.428 8.855 -0.427 RESID 30 (T): N 116.312 116.312 119.163 -2.851 RESID 30 (T): HA 4.111 4.111 4.160 -0.049 RESID 30 (T): C 175.925 175.925 175.757 0.168 RESID 30 (T): CA 64.324 64.324 66.175 -1.851 RESID 30 (T): CB 69.180 69.180 68.808 0.372 RESID 30 (T): H 8.171 8.171 7.654 0.517 RESID 31 (I): N 121.502 121.502 119.628 1.874 RESID 31 (I): HA 3.796 3.796 3.998 -0.202 RESID 31 (I): C 177.823 177.823 178.217 -0.394 RESID 31 (I): CA 64.297 64.297 62.855 1.442 RESID 31 (I): CB 37.118 37.118 36.279 0.839 RESID 31 (I): H 7.928 7.928 7.636 0.292 RESID 32 (Q): N 119.789 119.789 118.871 0.918 RESID 32 (Q): HA 3.868 3.868 4.083 -0.215 RESID 32 (Q): C 178.493 178.493 178.780 -0.287 RESID 32 (Q): CA 59.085 59.085 59.038 0.047 RESID 32 (Q): CB 28.306 28.306 28.252 0.054 RESID 32 (Q): H 8.089 8.089 7.952 0.137 RESID 33 (Q): N 119.307 119.307 119.920 -0.613 RESID 33 (Q): HA 4.114 4.114 4.013 0.101 RESID 33 (Q): C 178.697 178.697 178.616 0.081 RESID 33 (Q): CA 58.895 58.895 58.914 -0.019 RESID 33 (Q): CB 28.105 28.105 28.614 -0.509 RESID 33 (Q): H 8.137 8.137 7.836 0.301 RESID 34 (N): N 119.981 119.981 118.749 1.232 RESID 34 (N): HA 4.362 4.362 4.545 -0.183 RESID 34 (N): C 178.325 178.325 177.528 0.797 RESID 34 (N): CA 55.425 55.425 55.505 -0.080 RESID 34 (N): CB 36.977 36.977 38.147 -1.170 RESID 34 (N): H 8.415 8.415 8.515 -0.100 RESID 35 (K): N 121.518 121.518 119.962 1.556 RESID 35 (K): HA 3.832 3.832 4.027 -0.195 RESID 35 (K): C 179.349 179.349 178.668 0.681 RESID 35 (K): CA 60.893 60.893 60.032 0.861 RESID 35 (K): CB 31.599 31.599 32.312 -0.713 RESID 35 (K): H 8.702 8.702 8.333 0.369 RESID 36 (D): N 122.322 122.322 117.276 5.046 RESID 36 (D): HA 4.446 4.446 4.580 -0.134 RESID 36 (D): C 180.130 180.130 177.664 2.466 RESID 36 (D): CA 57.748 57.748 56.799 0.949 RESID 36 (D): CB 39.817 39.817 40.809 -0.992 RESID 36 (D): H 8.175 8.175 7.856 0.319 RESID 37 (T): N 121.354 121.354 115.494 5.860 RESID 37 (T): HA 3.843 3.843 4.382 -0.539 RESID 37 (T): C 176.949 176.949 176.479 0.470 RESID 37 (T): CA 67.086 67.086 65.682 1.404 RESID 37 (T): CB 67.656 67.656 69.080 -1.424 RESID 37 (T): H 8.507 8.507 7.299 1.208 RESID 38 (L): N 119.940 119.940 122.784 -2.844 RESID 38 (L): HA 3.948 3.948 3.931 0.017 RESID 38 (L): C 178.790 178.790 178.135 0.655 RESID 38 (L): CA 58.147 58.147 57.943 0.204 RESID 38 (L): CB 41.414 41.414 41.230 0.184 RESID 38 (L): H 8.688 8.688 8.613 0.075 RESID 39 (S): N 116.718 116.718 113.651 3.067 RESID 39 (S): HA 4.404 4.404 4.110 0.294 RESID 39 (S): C 175.739 175.739 175.949 -0.210 RESID 39 (S): CA 61.659 61.659 60.815 0.844 RESID 39 (S): CB 62.751 62.751 63.067 -0.316 RESID 39 (S): H 8.220 8.220 8.076 0.144 RESID 40 (Q): N 118.085 118.085 116.268 1.817 RESID 40 (Q): HA 4.420 4.420 4.306 0.114 RESID 40 (Q): C 175.776 175.776 177.070 -1.294 RESID 40 (Q): CA 55.942 55.942 57.610 -1.668 RESID 40 (Q): CB 29.351 29.351 29.614 -0.263 RESID 40 (Q): H 7.492 7.492 7.675 -0.183 RESID 41 (I): N 115.794 115.794 108.839 6.955 RESID 41 (I): HA 4.332 4.332 4.506 -0.174 RESID 41 (I): C 174.455 174.455 175.001 -0.546 RESID 41 (I): CA 62.334 62.334 60.290 2.044 RESID 41 (I): CB 41.413 41.413 40.309 1.104 RESID 41 (I): H 7.520 7.520 7.618 -0.098 RESID 42 (V): N 120.293 120.293 122.875 -2.582 RESID 42 (V): HA 4.476 4.476 4.718 -0.242 RESID 42 (V): C 175.683 175.683 174.630 1.053 RESID 42 (V): CA 62.351 62.351 60.708 1.643 RESID 42 (V): CB 31.716 31.716 33.559 -1.843 RESID 42 (V): H 8.052 8.052 7.821 0.231 RESID 43 (V): N 129.863 129.863 124.558 5.305 RESID 43 (V): HA 4.146 4.146 4.437 -0.291 RESID 43 (V): C 174.995 174.995 173.540 1.455 RESID 43 (V): CA 61.044 61.044 60.209 0.834 RESID 43 (V): CB 33.869 33.869 35.663 -1.794 RESID 43 (V): H 8.865 8.865 8.392 0.473 RESID 44 (F): N 126.292 126.292 126.320 -0.028 RESID 44 (F): HA 4.420 4.420 4.753 -0.333 RESID 44 (F): C 173.376 173.376 174.394 -1.018 RESID 44 (F): CA 56.797 56.797 55.105 1.692 RESID 44 (F): CB 37.723 37.723 39.480 -1.757 RESID 44 (F): H 8.624 8.624 8.335 0.289 RESID 45 (P): HA 4.592 4.592 4.400 0.192 RESID 45 (P): CA 62.577 62.577 62.911 -0.334 RESID 45 (P): CB 31.511 31.511 32.146 -0.635 RESID 46 (T): N 110.574 110.574 114.790 -4.216 RESID 46 (T): HA 4.366 4.366 4.287 0.079 RESID 46 (T): C 175.620 175.620 175.434 0.186 RESID 46 (T): CA 62.019 62.019 63.855 -1.835 RESID 46 (T): CB 69.784 69.784 68.993 0.791 RESID 46 (T): H 8.258 8.258 8.544 -0.286 RESID 47 (G): N 110.375 110.375 109.378 0.997 RESID 47 (G): C 173.358 173.358 173.216 0.142 RESID 47 (G): CA 44.476 44.476 44.001 0.476 RESID 47 (G): H 8.077 8.077 8.009 0.068 RESID 48 (N): HA 4.680 4.680 4.742 -0.062 RESID 48 (N): CA 53.740 53.740 53.605 0.135 RESID 48 (N): CB 38.528 38.528 39.339 -0.811 RESID 49 (Y): N 118.289 118.289 117.074 1.215 RESID 49 (Y): HA 4.698 4.698 4.832 -0.134 RESID 49 (Y): C 172.874 172.874 174.657 -1.783 RESID 49 (Y): CA 55.897 55.897 55.926 -0.029 RESID 49 (Y): CB 39.307 39.307 40.143 -0.836 RESID 49 (Y): H 7.747 7.747 7.646 0.101 RESID 50 (D): N 118.670 118.670 123.562 -4.892 RESID 50 (D): HA 4.497 4.497 4.713 -0.216 RESID 50 (D): C 175.479 175.479 177.045 -1.566 RESID 50 (D): CA 53.106 53.106 54.194 -1.088 RESID 50 (D): CB 39.654 39.654 39.681 -0.027 RESID 50 (D): H 8.869 8.869 8.985 -0.116 RESID 51 (K): N 128.533 128.533 123.650 4.883 RESID 51 (K): HA 3.870 3.870 3.881 -0.011 RESID 51 (K): C 178.623 178.623 178.069 0.554 RESID 51 (K): CA 59.363 59.363 59.452 -0.089 RESID 51 (K): CB 32.232 32.232 31.691 0.541 RESID 51 (K): H 7.997 7.997 7.788 0.209 RESID 52 (N): N 117.129 117.129 116.577 0.552 RESID 52 (N): HA 4.441 4.441 4.578 -0.137 RESID 52 (N): C 178.325 178.325 178.026 0.299 RESID 52 (N): CA 56.257 56.257 55.628 0.629 RESID 52 (N): CB 37.753 37.753 37.774 -0.021 RESID 52 (N): H 8.194 8.194 8.563 -0.369 RESID 53 (E): N 123.137 123.137 121.139 1.998 RESID 53 (E): HA 4.392 4.392 4.382 0.010 RESID 53 (E): C 178.437 178.437 177.956 0.481 RESID 53 (E): CA 57.385 57.385 58.387 -1.002 RESID 53 (E): CB 28.631 28.631 29.733 -1.102 RESID 53 (E): H 8.005 8.005 7.832 0.173 RESID 54 (A): N 121.708 121.708 123.483 -1.775 RESID 54 (A): HA 4.164 4.164 4.109 0.055 RESID 54 (A): C 179.080 179.080 179.202 -0.122 RESID 54 (A): CA 55.653 55.653 55.939 -0.286 RESID 54 (A): CB 18.717 18.717 18.621 0.096 RESID 54 (A): H 8.428 8.428 8.591 -0.163 RESID 55 (N): N 114.227 114.227 117.145 -2.918 RESID 55 (N): HA 4.483 4.483 4.559 -0.076 RESID 55 (N): C 177.637 177.637 177.277 0.360 RESID 55 (N): CA 55.932 55.932 56.456 -0.524 RESID 55 (N): CB 37.830 37.830 38.657 -0.827 RESID 55 (N): H 8.259 8.259 8.491 -0.232 RESID 56 (A): N 124.291 124.291 123.085 1.206 RESID 56 (A): HA 4.142 4.142 4.082 0.060 RESID 56 (A): C 180.223 180.223 179.560 0.663 RESID 56 (A): CA 55.383 55.383 54.994 0.389 RESID 56 (A): CB 17.921 17.921 18.170 -0.249 RESID 56 (A): H 7.923 7.923 7.533 0.390 RESID 57 (M): N 117.868 117.868 119.720 -1.852 RESID 57 (M): HA 4.149 4.149 4.104 0.045 RESID 57 (M): C 178.623 178.623 178.269 0.354 RESID 57 (M): CA 59.273 59.273 59.232 0.041 RESID 57 (M): CB 34.742 34.742 32.960 1.782 RESID 57 (M): H 7.947 7.947 8.416 -0.469 RESID 58 (V): N 118.931 118.931 118.041 0.890 RESID 58 (V): HA 3.387 3.387 3.625 -0.238 RESID 58 (V): C 177.265 177.265 177.927 -0.662 RESID 58 (V): CA 67.555 67.555 67.022 0.533 RESID 58 (V): CB 31.151 31.151 31.323 -0.172 RESID 58 (V): H 7.757 7.757 8.298 -0.541 RESID 59 (N): N 117.092 117.092 118.644 -1.552 RESID 59 (N): HA 4.215 4.215 4.519 -0.304 RESID 59 (N): C 178.139 178.139 177.430 0.709 RESID 59 (N): CA 56.197 56.197 56.511 -0.314 RESID 59 (N): CB 37.813 37.813 38.794 -0.981 RESID 59 (N): H 8.290 8.290 8.338 -0.048 RESID 60 (R): N 119.679 119.679 119.533 0.146 RESID 60 (R): HA 4.103 4.103 4.064 0.039 RESID 60 (R): C 179.734 179.734 178.123 1.611 RESID 60 (R): CA 60.789 60.789 59.388 1.401 RESID 60 (R): CB 30.898 30.898 30.272 0.626 RESID 60 (R): H 7.739 7.739 8.308 -0.569 RESID 61 (L): N 119.644 119.644 117.602 2.042 RESID 61 (L): HA 3.842 3.842 4.291 -0.449 RESID 61 (L): C 177.786 177.786 177.840 -0.054 RESID 61 (L): CA 57.799 57.799 56.461 1.338 RESID 61 (L): CB 42.585 42.585 42.329 0.256 RESID 61 (L): H 8.027 8.027 7.989 0.038 RESID 62 (A): N 117.508 117.508 120.607 -3.099 RESID 62 (A): HA 3.775 3.775 4.149 -0.374 RESID 62 (A): C 175.981 175.981 179.222 -3.241 RESID 62 (A): CA 53.466 53.466 54.158 -0.692 RESID 62 (A): CB 17.557 17.557 18.936 -1.379 RESID 62 (A): H 7.817 7.817 7.962 -0.145 RESID 63 (N): N 114.803 114.803 116.929 -2.126 RESID 63 (N): HA 4.596 4.596 4.730 -0.134 RESID 63 (N): C 177.060 177.060 175.098 1.962 RESID 63 (N): CA 53.748 53.748 53.208 0.541 RESID 63 (N): CB 39.344 39.344 37.440 1.904 RESID 63 (N): H 7.384 7.384 8.053 -0.669 RESID 64 (I): N 119.980 119.980 117.537 2.443 RESID 64 (I): HA 2.389 2.389 4.063 -1.674 RESID 64 (I): C 173.581 173.581 175.066 -1.485 RESID 64 (I): CA 63.025 63.025 61.416 1.609 RESID 64 (I): CB 37.345 37.345 39.651 -2.306 RESID 64 (I): H 7.580 7.580 7.666 -0.086 RESID 65 (D): HA 4.267 4.267 4.750 -0.483 RESID 65 (D): CA 56.260 56.260 53.231 3.029 RESID 65 (D): CB 43.035 43.035 43.269 -0.234 RESID 65 (D): H 5.020 5.020 8.020 -3.000 RESID 66 (G): N 113.164 113.164 107.151 6.013 RESID 66 (G): C 175.423 175.423 175.279 0.144 RESID 66 (G): CA 48.067 48.067 45.670 2.397 RESID 66 (G): H 9.138 9.138 8.690 0.448 RESID 67 (K): N 120.670 120.670 121.786 -1.116 RESID 67 (K): HA 3.974 3.974 3.973 0.001 RESID 67 (K): C 180.391 180.391 178.580 1.811 RESID 67 (K): CA 59.498 59.498 58.594 0.903 RESID 67 (K): CB 31.691 31.691 31.758 -0.067 RESID 67 (K): H 9.108 9.108 7.712 1.396 RESID 68 (Y): N 116.278 116.278 118.676 -2.398 RESID 68 (Y): HA 4.422 4.422 4.443 -0.021 RESID 68 (Y): C 178.288 178.288 177.925 0.363 RESID 68 (Y): CA 58.553 58.553 59.212 -0.659 RESID 68 (Y): CB 38.083 38.083 37.679 0.404 RESID 68 (Y): H 7.214 7.214 8.228 -1.014 RESID 69 (L): N 116.701 116.701 121.172 -4.471 RESID 69 (L): HA 3.806 3.806 3.907 -0.101 RESID 69 (L): C 178.344 178.344 178.908 -0.564 RESID 69 (L): CA 58.003 58.003 58.720 -0.717 RESID 69 (L): CB 41.414 41.414 41.609 -0.195 RESID 69 (L): H 7.111 7.111 8.975 -1.864 RESID 70 (N): N 116.788 116.788 116.819 -0.031 RESID 70 (N): HA 4.221 4.221 4.385 -0.164 RESID 70 (N): C 177.432 177.432 177.399 0.033 RESID 70 (N): CA 56.482 56.482 56.737 -0.255 RESID 70 (N): CB 37.925 37.925 38.537 -0.612 RESID 70 (N): H 8.900 8.900 8.600 0.300 RESID 71 (A): N 121.526 121.526 123.935 -2.409 RESID 71 (A): HA 4.234 4.234 4.177 0.057 RESID 71 (A): C 180.837 180.837 179.594 1.243 RESID 71 (A): CA 54.952 54.952 54.807 0.145 RESID 71 (A): CB 19.362 19.362 18.689 0.673 RESID 71 (A): H 7.214 7.214 7.526 -0.312 RESID 72 (L): N 120.223 120.223 118.841 1.382 RESID 72 (L): HA 3.786 3.786 3.934 -0.148 RESID 72 (L): C 178.474 178.474 178.883 -0.409 RESID 72 (L): CA 58.426 58.426 57.492 0.934 RESID 72 (L): CB 40.610 40.610 41.479 -0.869 RESID 72 (L): H 8.165 8.165 8.344 -0.179 RESID 73 (K): N 119.642 119.642 120.219 -0.577 RESID 73 (K): HA 4.067 4.067 3.917 0.150 RESID 73 (K): C 180.651 180.651 179.528 1.123 RESID 73 (K): CA 59.408 59.408 59.520 -0.112 RESID 73 (K): CB 32.025 32.025 32.040 -0.015 RESID 73 (K): H 7.828 7.828 7.744 0.084 RESID 74 (Q): N 120.131 120.131 117.445 2.686 RESID 74 (Q): HA 3.999 3.999 4.200 -0.201 RESID 74 (Q): C 176.688 176.688 177.658 -0.970 RESID 74 (Q): CA 58.477 58.477 58.234 0.243 RESID 74 (Q): CB 28.201 28.201 28.857 -0.656 RESID 74 (Q): H 8.422 8.422 8.290 0.132 RESID 75 (N): N 114.522 114.522 115.640 -1.118 RESID 75 (N): HA 4.568 4.568 4.838 -0.270 RESID 75 (N): C 173.190 173.190 174.264 -1.074 RESID 75 (N): CA 54.040 54.040 53.382 0.658 RESID 75 (N): CB 39.974 39.974 38.956 1.018 RESID 75 (N): H 7.323 7.323 7.654 -0.331 RESID 76 (N): N 115.310 115.310 115.278 0.032 RESID 76 (N): HA 4.378 4.378 4.275 0.103 RESID 76 (N): C 173.469 173.469 173.963 -0.494 RESID 76 (N): CA 54.302 54.302 53.956 0.346 RESID 76 (N): CB 36.823 36.823 37.242 -0.419 RESID 76 (N): H 8.114 8.114 7.869 0.245 RESID 77 (L): N 120.098 120.098 120.728 -0.630 RESID 77 (L): HA 4.237 4.237 4.409 -0.172 RESID 77 (L): C 175.721 175.721 176.228 -0.507 RESID 77 (L): CA 55.099 55.099 54.207 0.892 RESID 77 (L): CB 42.045 42.045 41.391 0.654 RESID 77 (L): H 7.592 7.592 7.682 -0.090 RESID 78 (K): N 122.536 122.536 125.682 -3.146 RESID 78 (K): HA 5.144 5.144 4.503 0.641 RESID 78 (K): CA 52.881 52.881 55.619 -2.738 RESID 78 (K): CB 33.427 33.427 33.539 -0.112 RESID 78 (K): H 8.044 8.044 8.189 -0.145 RESID 79 (I): N 122.630 122.630 122.907 -0.277 RESID 79 (I): HA 4.228 4.228 4.260 -0.032 RESID 79 (I): C 174.139 174.139 174.718 -0.579 RESID 79 (I): CA 60.255 60.255 58.742 1.513 RESID 79 (I): CB 39.561 39.561 37.068 2.493 RESID 79 (I): H 8.163 8.163 8.684 -0.521 RESID 80 (K): N 127.357 127.357 128.451 -1.094 RESID 80 (K): HA 4.471 4.471 4.674 -0.203 RESID 80 (K): C 174.530 174.530 174.799 -0.269 RESID 80 (K): CA 55.821 55.821 54.938 0.883 RESID 80 (K): CB 33.978 33.978 34.359 -0.381 RESID 80 (K): H 8.610 8.610 8.639 -0.029 RESID 81 (L): N 124.666 124.666 126.869 -2.203 RESID 81 (L): HA 5.037 5.037 4.890 0.147 RESID 81 (L): C 175.944 175.944 175.247 0.697 RESID 81 (L): CA 53.106 53.106 54.461 -1.355 RESID 81 (L): CB 41.533 41.533 42.877 -1.344 RESID 81 (L): H 8.209 8.209 8.413 -0.204 RESID 82 (L): N 120.621 120.621 122.906 -2.285 RESID 82 (L): HA 4.715 4.715 4.677 0.038 RESID 82 (L): C 177.786 177.786 176.130 1.656 RESID 82 (L): CA 53.241 53.241 54.334 -1.093 RESID 82 (L): CB 43.935 43.935 46.336 -2.401 RESID 82 (L): H 9.014 9.014 9.046 -0.032 RESID 83 (S): N 115.904 115.904 116.004 -0.100 RESID 83 (S): HA 4.679 4.679 4.580 0.099 RESID 83 (S): C 174.827 174.827 173.883 0.944 RESID 83 (S): CA 57.899 57.899 57.444 0.455 RESID 83 (S): CB 64.191 64.191 63.276 0.915 RESID 83 (S): H 9.197 9.197 8.715 0.482 RESID 84 (G): N 112.888 112.888 108.583 4.305 RESID 84 (G): C 171.888 171.888 173.041 -1.153 RESID 84 (G): CA 44.193 44.193 44.745 -0.552 RESID 84 (G): H 7.442 7.442 7.547 -0.105 RESID 85 (K): N 115.351 115.351 119.771 -4.420 RESID 85 (K): HA 3.856 3.856 4.380 -0.524 RESID 85 (K): C 179.758 179.758 178.175 1.583 RESID 85 (K): CA 56.482 56.482 55.949 0.533 RESID 85 (K): CB 33.762 33.762 32.755 1.006 RESID 85 (K): H 8.114 8.114 8.253 -0.139 RESID 86 (L): N 124.335 124.335 124.489 -0.154 RESID 86 (L): HA 3.626 3.626 4.246 -0.620 RESID 86 (L): C 177.488 177.488 177.877 -0.389 RESID 86 (L): CA 58.958 58.958 58.218 0.740 RESID 86 (L): CB 42.734 42.734 42.474 0.260 RESID 86 (L): H 9.287 9.287 8.796 0.491 RESID 87 (T): N 97.035 97.035 107.483 -10.448 RESID 87 (T): HA 3.598 3.598 4.170 -0.572 RESID 87 (T): C 173.748 173.748 175.750 -2.002 RESID 87 (T): CA 61.061 61.061 63.870 -2.809 RESID 87 (T): CB 67.683 67.683 68.281 -0.598 RESID 87 (T): H 6.446 6.446 8.071 -1.625 RESID 88 (D): N 117.919 117.919 121.484 -3.565 RESID 88 (D): HA 4.592 4.592 4.525 0.067 RESID 88 (D): C 177.302 177.302 175.773 1.529 RESID 88 (D): CA 54.900 54.900 55.731 -0.831 RESID 88 (D): CB 40.967 40.967 41.371 -0.404 RESID 88 (D): H 7.095 7.095 7.574 -0.479 RESID 89 (E): N 119.162 119.162 119.357 -0.195 RESID 89 (E): HA 4.219 4.219 4.310 -0.091 RESID 89 (E): C 177.823 177.823 177.998 -0.175 RESID 89 (E): CA 54.778 54.778 55.069 -0.291 RESID 89 (E): CB 30.067 30.067 29.519 0.548 RESID 89 (E): H 7.323 7.323 7.848 -0.525 RESID 90 (K): N 124.490 124.490 124.716 -0.226 RESID 90 (K): HA 3.852 3.852 3.920 -0.068 RESID 90 (K): C 178.958 178.958 178.170 0.788 RESID 90 (K): CA 59.858 59.858 59.648 0.211 RESID 90 (K): CB 32.052 32.052 32.088 -0.036 RESID 90 (K): H 8.730 8.730 8.724 0.006 RESID 91 (E): N 117.474 117.474 118.651 -1.177 RESID 91 (E): HA 3.956 3.956 4.034 -0.078 RESID 91 (E): C 176.018 176.018 177.188 -1.170 RESID 91 (E): CA 58.373 58.373 58.023 0.350 RESID 91 (E): CB 27.805 27.805 28.505 -0.699 RESID 91 (E): H 10.010 10.010 8.591 1.419 RESID 92 (Y): N 115.412 115.412 116.536 -1.124 RESID 92 (Y): HA 4.733 4.733 4.232 0.501 RESID 92 (Y): C 175.628 175.628 175.683 -0.055 RESID 92 (Y): CA 55.909 55.909 54.903 1.006 RESID 92 (Y): CB 38.011 38.011 37.938 0.073 RESID 92 (Y): H 7.211 7.211 7.742 -0.531 RESID 93 (A): N 124.948 124.948 123.580 1.368 RESID 93 (A): HA 4.146 4.146 4.119 0.027 RESID 93 (A): C 180.130 180.130 177.871 2.259 RESID 93 (A): CA 55.087 55.087 54.062 1.025 RESID 93 (A): CB 17.737 17.737 18.579 -0.842 RESID 93 (A): H 7.385 7.385 7.360 0.025 RESID 94 (Y): N 115.280 115.280 112.692 2.588 RESID 94 (Y): HA 4.311 4.311 4.574 -0.263 RESID 94 (Y): C 175.628 175.628 175.728 -0.100 RESID 94 (Y): CA 58.639 58.639 56.767 1.872 RESID 94 (Y): CB 36.182 36.182 37.716 -1.534 RESID 94 (Y): H 8.109 8.109 7.520 0.589 RESID 95 (L): N 122.115 122.115 120.100 2.015 RESID 95 (L): HA 3.733 3.733 4.421 -0.688 RESID 95 (L): C 176.446 176.446 176.175 0.271 RESID 95 (L): CA 54.141 54.141 53.669 0.472 RESID 95 (L): CB 40.424 40.424 41.690 -1.266 RESID 95 (L): H 7.120 7.120 7.558 -0.438 RESID 96 (K): N 119.941 119.941 118.913 1.028 RESID 96 (K): HA 4.159 4.159 4.179 -0.020 RESID 96 (K): C 178.995 178.995 177.947 1.048 RESID 96 (K): CA 58.352 58.352 58.899 -0.547 RESID 96 (K): CB 32.603 32.603 32.387 0.216 RESID 96 (K): H 7.409 7.409 8.105 -0.696 RESID 97 (G): N 115.022 115.022 105.189 9.833 RESID 97 (G): C 173.277 173.277 174.543 -1.266 RESID 97 (G): CA 46.001 46.001 44.445 1.556 RESID 97 (G): H 9.784 9.784 8.361 1.423 RESID 98 (V): N 122.882 122.882 117.182 5.700 RESID 98 (V): HA 4.021 4.021 4.121 -0.100 RESID 98 (V): C 174.697 174.697 175.336 -0.639 RESID 98 (V): CA 62.472 62.472 62.998 -0.526 RESID 98 (V): CB 31.691 31.691 32.443 -0.752 RESID 98 (V): H 8.173 8.173 7.377 0.796 RESID 99 (V): N 130.243 130.243 124.620 5.623 RESID 99 (V): HA 4.237 4.237 4.613 -0.376 RESID 99 (V): C 174.640 174.640 175.352 -0.712 RESID 99 (V): CA 60.758 60.758 59.359 1.399 RESID 99 (V): CB 33.149 33.149 33.175 -0.026 RESID 99 (V): H 8.826 8.826 8.529 0.297 RESID 100 (P): HA 4.113 4.113 4.500 -0.387 RESID 100 (P): CA 62.026 62.026 61.679 0.347 RESID 100 (P): CB 31.150 31.150 32.073 -0.923 RESID 101 (K): N 123.142 123.142 121.934 1.208 RESID 101 (K): HA 4.182 4.182 4.015 0.167 RESID 101 (K): C 177.693 177.693 177.758 -0.065 RESID 101 (K): CA 57.832 57.832 58.149 -0.317 RESID 101 (K): CB 31.511 31.511 32.149 -0.638 RESID 101 (K): H 8.346 8.346 8.488 -0.142 RESID 102 (G): N 115.377 115.377 112.817 2.560 RESID 102 (G): C 175.739 175.739 175.543 0.196 RESID 102 (G): CA 45.333 45.333 45.779 -0.446 RESID 102 (G): H 9.344 9.344 8.777 0.567 RESID 103 (W): N 120.309 120.309 119.984 0.325 RESID 103 (W): HA 4.750 4.750 4.771 -0.021 RESID 103 (W): C 176.818 176.818 176.349 0.469 RESID 103 (W): CA 55.694 55.694 55.366 0.328 RESID 103 (W): CB 28.223 28.223 29.735 -1.512 RESID 103 (W): H 8.275 8.275 7.635 0.640 RESID 104 (E): N 125.509 125.509 120.197 5.312 RESID 104 (E): HA 4.050 4.050 4.096 -0.046 RESID 104 (E): C 178.008 178.008 177.520 0.488 RESID 104 (E): CA 60.353 60.353 58.194 2.159 RESID 104 (E): CB 27.646 27.646 30.141 -2.495 RESID 104 (E): H 9.793 9.793 8.004 1.789 RESID 105 (G): CA 45.626 45.626 45.789 -0.163 RESID 106 (T): N 107.900 107.900 117.329 -9.429 RESID 106 (T): HA 4.286 4.286 4.502 -0.216 RESID 106 (T): C 176.297 176.297 174.915 1.382 RESID 106 (T): CA 62.841 62.841 62.027 0.814 RESID 106 (T): CB 71.647 71.647 69.767 1.880 RESID 106 (T): H 7.708 7.708 7.688 0.020 RESID 107 (G): N 110.957 110.957 110.258 0.699 RESID 107 (G): C 173.451 173.451 174.453 -1.002 RESID 107 (G): CA 45.403 45.403 45.616 -0.213 RESID 107 (G): H 8.282 8.282 7.722 0.560 RESID 108 (K): N 120.663 120.663 122.201 -1.538 RESID 108 (K): HA 4.495 4.495 4.538 -0.043 RESID 108 (K): C 175.925 175.925 176.045 -0.120 RESID 108 (K): CA 55.529 55.529 55.468 0.061 RESID 108 (K): CB 34.895 34.895 33.114 1.781 RESID 108 (K): H 7.783 7.783 7.619 0.164 RESID 109 (T): N 109.589 109.589 113.427 -3.838 RESID 109 (T): HA 4.858 4.858 4.995 -0.137 RESID 109 (T): C 176.465 176.465 175.599 0.866 RESID 109 (T): CA 59.751 59.751 60.216 -0.465 RESID 109 (T): CB 72.983 72.983 71.815 1.168 RESID 109 (T): H 8.642 8.642 8.191 0.451 RESID 110 (W): N 120.044 120.044 122.556 -2.512 RESID 110 (W): HA 4.049 4.049 4.339 -0.290 RESID 110 (W): C 177.135 177.135 178.231 -1.096 RESID 110 (W): CA 61.407 61.407 61.217 0.190 RESID 110 (W): CB 29.801 29.801 29.093 0.708 RESID 110 (W): H 9.185 9.185 8.718 0.467 RESID 111 (D): N 113.992 113.992 118.138 -4.146 RESID 111 (D): HA 4.307 4.307 4.335 -0.028 RESID 111 (D): CA 56.257 56.257 56.806 -0.549 RESID 111 (D): CB 40.952 40.952 40.265 0.687 RESID 111 (D): H 8.191 8.191 8.769 -0.578 RESID 112 (D): N 115.237 115.237 118.654 -3.417 RESID 112 (D): HA 4.614 4.614 4.874 -0.260 RESID 112 (D): C 176.390 176.390 176.243 0.147 RESID 112 (D): CA 54.288 54.288 53.514 0.774 RESID 112 (D): CB 42.945 42.945 41.782 1.163 RESID 112 (D): H 7.963 7.963 7.729 0.234 RESID 113 (V): N 125.463 125.463 121.071 4.392 RESID 113 (V): HA 4.166 4.166 4.301 -0.135 RESID 113 (V): C 176.328 176.328 175.056 1.272 RESID 113 (V): CA 60.893 60.893 61.156 -0.263 RESID 113 (V): CB 32.475 32.475 33.481 -1.006 RESID 113 (V): H 7.611 7.611 7.429 0.182 RESID 114 (P): HA 4.121 4.121 4.680 -0.559 RESID 114 (P): CA 63.780 63.780 63.685 0.095 RESID 114 (P): CB 31.635 31.635 32.231 -0.596 RESID 115 (G): N 104.190 104.190 102.849 1.341 RESID 115 (G): CA 45.567 45.567 44.469 1.098 RESID 115 (G): H 6.802 6.802 7.437 -0.635 RESID 116 (L): N 121.637 121.637 116.530 5.107 RESID 116 (L): HA 4.485 4.485 4.915 -0.430 RESID 116 (L): CA 55.200 55.200 53.572 1.628 RESID 116 (L): CB 46.027 46.027 44.447 1.581 RESID 116 (L): H 8.846 8.846 8.841 0.005 RESID 117 (G): N 111.343 111.343 105.281 6.062 RESID 117 (G): CA 44.916 44.916 43.873 1.043 RESID 117 (G): H 8.186 8.186 8.214 -0.028 RESID 118 (G): N 109.698 109.698 110.142 -0.444 RESID 118 (G): CA 46.111 46.111 45.072 1.039 RESID 118 (G): H 6.950 6.950 7.986 -1.036 RESID 119 (S): N 119.174 119.174 115.044 4.130 RESID 119 (S): CA 60.625 60.625 59.495 1.130 RESID 119 (S): CB 63.514 63.514 63.295 0.219 RESID 119 (S): H 8.707 8.707 8.517 0.190 RESID 120 (T): N 110.487 110.487 110.752 -0.265 RESID 120 (T): HA 4.403 4.403 4.509 -0.106 RESID 120 (T): CA 60.078 60.078 60.365 -0.287 RESID 120 (T): CB 71.154 71.154 72.004 -0.850 RESID 120 (T): H 7.486 7.486 7.345 0.141 RESID 121 (V): N 119.656 119.656 114.669 4.987 RESID 121 (V): HA 4.902 4.902 4.597 0.305 RESID 121 (V): CA 61.228 61.228 59.649 1.579 RESID 121 (V): CB 34.650 34.650 33.028 1.623 RESID 121 (V): H 8.019 8.019 7.988 0.031 RESID 122 (A): N 130.711 130.711 127.530 3.181 RESID 122 (A): HA 5.415 5.415 5.401 0.014 RESID 122 (A): CA 50.630 50.630 50.179 0.451 RESID 122 (A): CB 21.779 21.779 22.771 -0.992 RESID 122 (A): H 8.566 8.566 8.530 0.036 RESID 123 (L): N 119.768 119.768 122.497 -2.729 RESID 123 (L): HA 4.789 4.789 4.716 0.073 RESID 123 (L): C 175.144 175.144 174.871 0.273 RESID 123 (L): CA 53.241 53.241 54.058 -0.817 RESID 123 (L): CB 47.086 47.086 46.083 1.003 RESID 123 (L): H 8.614 8.614 8.769 -0.155 RESID 124 (R): N 122.522 122.522 125.123 -2.601 RESID 124 (R): HA 4.390 4.390 4.763 -0.373 RESID 124 (R): C 175.348 175.348 176.640 -1.292 RESID 124 (R): CA 57.587 57.587 53.910 3.676 RESID 124 (R): CB 31.515 31.515 30.374 1.141 RESID 124 (R): H 8.621 8.621 8.666 -0.045 RESID 125 (I): N 125.895 125.895 126.435 -0.540 RESID 125 (I): HA 4.010 4.010 3.848 0.162 RESID 125 (I): C 177.786 177.786 177.214 0.572 RESID 125 (I): CA 63.639 63.639 63.692 -0.053 RESID 125 (I): CB 38.747 38.747 37.988 0.759 RESID 125 (I): H 8.600 8.600 8.750 -0.150 RESID 126 (G): N 117.324 117.324 115.358 1.966 RESID 126 (G): C 176.688 176.688 175.160 1.528 RESID 126 (G): CA 45.499 45.499 46.468 -0.969 RESID 126 (G): H 8.772 8.772 9.026 -0.254 RESID 127 (F): N 121.787 121.787 121.076 0.711 RESID 127 (F): HA 4.537 4.537 4.844 -0.307 RESID 127 (F): C 174.065 174.065 175.594 -1.529 RESID 127 (F): CA 57.652 57.652 55.194 2.458 RESID 127 (F): CB 37.185 37.185 38.866 -1.681 RESID 127 (F): H 7.972 7.972 7.477 0.495 RESID 128 (S): N 114.842 114.842 114.441 0.401 RESID 128 (S): HA 4.238 4.238 4.413 -0.175 RESID 128 (S): CA 64.779 64.779 58.576 6.203 RESID 128 (S): CB 63.417 63.417 64.378 -0.961 RESID 128 (S): H 8.256 8.256 7.670 0.586 RESID 129 (N): N 116.238 116.238 117.464 -1.226 RESID 129 (N): HA 4.587 4.587 4.445 0.142 RESID 129 (N): C 173.358 173.358 175.324 -1.966 RESID 129 (N): CA 53.376 53.376 54.735 -1.359 RESID 129 (N): CB 38.534 38.534 38.807 -0.273 RESID 129 (N): H 8.390 8.390 9.310 -0.920 RESID 130 (K): N 119.498 119.498 122.196 -2.698 RESID 130 (K): HA 3.653 3.653 3.919 -0.266 RESID 130 (K): C 177.507 177.507 177.158 0.349 RESID 130 (K): CA 58.823 58.823 58.105 0.718 RESID 130 (K): CB 33.582 33.582 33.116 0.466 RESID 130 (K): H 7.850 7.850 8.659 -0.809 RESID 131 (G): N 114.608 114.608 113.122 1.486 RESID 131 (G): C 175.721 175.721 173.598 2.123 RESID 131 (G): CA 44.498 44.498 44.804 -0.306 RESID 131 (G): H 7.986 7.986 7.758 0.228 RESID 132 (K): N 123.722 123.722 120.134 3.588 RESID 132 (K): HA 4.585 4.585 3.822 0.763 RESID 132 (K): C 174.995 174.995 176.418 -1.423 RESID 132 (K): CA 53.241 53.241 56.854 -3.613 RESID 132 (K): CB 28.473 28.473 30.362 -1.889 RESID 132 (K): H 7.401 7.401 8.643 -1.242 RESID 133 (G): N 103.872 103.872 104.542 -0.670 RESID 133 (G): C 172.781 172.781 173.291 -0.510 RESID 133 (G): CA 45.445 45.445 45.198 0.247 RESID 133 (G): H 7.515 7.515 8.172 -0.657 RESID 134 (H): N 113.790 113.790 116.689 -2.899 RESID 134 (H): HA 4.585 4.585 5.133 -0.548 RESID 134 (H): C 173.023 173.023 173.804 -0.781 RESID 134 (H): CA 54.636 54.636 54.265 0.371 RESID 134 (H): CB 33.695 33.695 32.548 1.147 RESID 134 (H): H 7.259 7.259 7.729 -0.470 RESID 135 (D): N 120.750 120.750 118.980 1.770 RESID 135 (D): HA 4.930 4.930 4.671 0.259 RESID 135 (D): CA 53.658 53.658 53.698 -0.040 RESID 135 (D): CB 42.585 42.585 42.053 0.531 RESID 135 (D): H 8.878 8.878 8.637 0.241 RESID 136 (A): N 132.148 132.148 122.550 9.598 RESID 136 (A): HA 4.930 4.930 4.318 0.612 RESID 136 (A): CA 51.840 51.840 51.981 -0.141 RESID 136 (A): CB 21.141 21.141 19.642 1.499 RESID 136 (A): H 11.404 11.404 8.167 3.237 RESID 137 (I): N 119.097 119.097 115.012 4.085 RESID 137 (I): HA 3.954 3.954 4.003 -0.049 RESID 137 (I): CA 61.378 61.378 63.008 -1.630 RESID 137 (I): CB 37.922 37.922 38.099 -0.176 RESID 137 (I): H 10.832 10.832 8.852 1.980 RESID 138 (N): N 115.194 115.194 117.769 -2.575 RESID 138 (N): HA 4.804 4.804 4.932 -0.128 RESID 138 (N): C 173.990 173.990 174.591 -0.601 RESID 138 (N): CA 54.788 54.788 52.922 1.866 RESID 138 (N): CB 43.631 43.631 41.179 2.452 RESID 138 (N): H 6.590 6.590 7.788 -1.198 RESID 139 (L): N 129.081 129.081 127.856 1.225 RESID 139 (L): HA 3.429 3.429 4.201 -0.772 RESID 139 (L): CA 59.002 59.002 58.634 0.368 RESID 139 (L): CB 44.490 44.490 42.114 2.376 RESID 139 (L): H 9.463 9.463 8.829 0.634 RESID 140 (E): N 117.664 117.664 119.546 -1.882 RESID 140 (E): HA 4.048 4.048 4.026 0.022 RESID 140 (E): CA 58.727 58.727 60.218 -1.491 RESID 140 (E): CB 28.818 28.818 29.053 -0.235 RESID 140 (E): H 10.083 10.083 8.586 1.497 RESID 141 (L): N 124.566 124.566 120.141 4.425 RESID 141 (L): HA 4.029 4.029 4.301 -0.272 RESID 141 (L): C 177.358 177.358 178.396 -1.038 RESID 141 (L): CA 59.178 59.178 57.176 2.002 RESID 141 (L): CB 42.310 42.310 41.771 0.539 RESID 141 (L): H 9.539 9.539 8.978 0.561 RESID 142 (H): N 116.369 116.369 121.076 -4.707 RESID 142 (H): HA 4.020 4.020 4.322 -0.302 RESID 142 (H): CA 59.686 59.686 60.233 -0.547 RESID 142 (H): CB 28.870 28.870 30.117 -1.247 RESID 142 (H): H 7.484 7.484 8.175 -0.691 RESID 143 (E): N 113.398 113.398 117.008 -3.610 RESID 143 (E): HA 4.455 4.455 4.372 0.083 RESID 143 (E): CA 58.471 58.471 58.545 -0.074 RESID 143 (E): CB 28.903 28.903 29.053 -0.150 RESID 143 (E): H 9.064 9.064 8.729 0.335 RESID 144 (T): N 115.773 115.773 116.848 -1.075 RESID 144 (T): HA 3.717 3.717 4.067 -0.350 RESID 144 (T): CA 68.006 68.006 66.235 1.771 RESID 144 (T): CB 66.676 66.676 68.649 -1.973 RESID 144 (T): H 7.902 7.902 8.177 -0.275 RESID 145 (A): N 124.280 124.280 124.256 0.024 RESID 145 (A): HA 2.887 2.887 3.872 -0.985 RESID 145 (A): C 179.572 179.572 179.322 0.250 RESID 145 (A): CA 55.402 55.402 54.912 0.490 RESID 145 (A): CB 19.833 19.833 17.849 1.984 RESID 145 (A): H 7.686 7.686 8.562 -0.876 RESID 146 (H): N 113.103 113.103 116.635 -3.532 RESID 146 (H): HA 4.597 4.597 4.199 0.398 RESID 146 (H): CA 58.239 58.239 60.331 -2.092 RESID 146 (H): CB 28.597 28.597 29.735 -1.138 RESID 146 (H): H 7.046 7.046 8.264 -1.218 RESID 147 (A): N 122.065 122.065 121.530 0.535 RESID 147 (A): HA 4.623 4.623 4.178 0.445 RESID 147 (A): CA 54.435 54.435 54.610 -0.175 RESID 147 (A): CB 18.252 18.252 18.939 -0.687 RESID 147 (A): H 7.078 7.078 7.563 -0.485 RESID 148 (I): N 119.522 119.522 119.995 -0.473 RESID 148 (I): HA 3.223 3.223 3.426 -0.203 RESID 148 (I): CA 65.890 65.890 65.799 0.091 RESID 148 (I): CB 37.750 37.750 37.438 0.312 RESID 148 (I): H 8.048 8.048 8.101 -0.053 RESID 149 (D): N 118.490 118.490 119.818 -1.328 RESID 149 (D): HA 3.791 3.791 3.581 0.210 RESID 149 (D): C 176.744 176.744 178.138 -1.394 RESID 149 (D): CA 56.707 56.707 57.604 -0.897 RESID 149 (D): CB 41.799 41.799 40.307 1.492 RESID 149 (D): H 8.608 8.608 8.120 0.488 RESID 150 (H): N 112.270 112.270 116.302 -4.032 RESID 150 (H): HA 4.511 4.511 4.450 0.061 RESID 150 (H): C 175.981 175.981 177.474 -1.493 RESID 150 (H): CA 58.672 58.672 59.071 -0.399 RESID 150 (H): CB 30.069 30.069 30.555 -0.486 RESID 150 (H): H 7.653 7.653 7.420 0.233 RESID 151 (I): N 115.565 115.565 119.444 -3.879 RESID 151 (I): HA 3.574 3.574 4.007 -0.433 RESID 151 (I): C 176.762 176.762 176.937 -0.175 RESID 151 (I): CA 62.559 62.559 64.073 -1.514 RESID 151 (I): CB 37.993 37.993 38.550 -0.556 RESID 151 (I): H 8.705 8.705 8.372 0.333 RESID 152 (V): N 117.023 117.023 118.912 -1.889 RESID 152 (V): HA 3.839 3.839 3.902 -0.063 RESID 152 (V): C 177.153 177.153 176.956 0.197 RESID 152 (V): CA 64.449 64.449 65.460 -1.011 RESID 152 (V): CB 31.923 31.923 32.389 -0.466 RESID 152 (V): H 7.289 7.289 7.564 -0.275 RESID 153 (L): N 115.156 115.156 118.528 -3.372 RESID 153 (L): HA 4.458 4.458 4.256 0.202 RESID 153 (L): C 176.502 176.502 176.111 0.391 RESID 153 (L): CA 53.239 53.239 54.417 -1.179 RESID 153 (L): CB 41.684 41.684 41.024 0.660 RESID 153 (L): H 7.547 7.547 7.817 -0.270 RESID 154 (N): N 114.633 114.633 113.433 1.200 RESID 154 (N): HA 4.133 4.133 4.186 -0.053 RESID 154 (N): C 174.046 174.046 173.885 0.161 RESID 154 (N): CA 54.198 54.198 53.806 0.392 RESID 154 (N): CB 38.025 38.025 37.014 1.012 RESID 154 (N): H 7.167 7.167 8.021 -0.854 RESID 155 (D): N 114.010 114.010 114.636 -0.626 RESID 155 (D): HA 3.836 3.836 4.157 -0.321 RESID 155 (D): C 177.153 177.153 176.682 0.471 RESID 155 (D): CA 54.958 54.958 54.738 0.220 RESID 155 (D): CB 38.364 38.364 39.627 -1.263 RESID 155 (D): H 9.049 9.049 8.351 0.698 RESID 156 (I): N 123.991 123.991 121.646 2.345 RESID 156 (I): HA 4.054 4.054 3.657 0.397 RESID 156 (I): C 178.009 178.009 176.495 1.514 RESID 156 (I): CA 63.549 63.549 62.926 0.623 RESID 156 (I): CB 37.559 37.559 37.587 -0.028 RESID 156 (I): H 6.459 6.459 7.673 -1.214 RESID 157 (S): N 122.663 122.663 114.577 8.086 RESID 157 (S): HA 3.319 3.319 3.896 -0.577 RESID 157 (S): C 177.153 177.153 175.685 1.468 RESID 157 (S): CA 60.308 60.308 60.683 -0.375 RESID 157 (S): CB 60.800 60.800 62.877 -2.076 RESID 157 (S): H 9.063 9.063 7.723 1.340 RESID 158 (K): N 116.410 116.410 118.521 -2.111 RESID 158 (K): HA 4.377 4.377 4.167 0.210 RESID 158 (K): C 177.153 177.153 177.430 -0.277 RESID 158 (K): CA 55.177 55.177 57.110 -1.933 RESID 158 (K): CB 32.322 32.322 32.337 -0.016 RESID 158 (K): H 7.272 7.272 7.267 0.005 RESID 159 (S): N 116.638 116.638 116.616 0.022 RESID 159 (S): HA 4.349 4.349 4.392 -0.043 RESID 159 (S): C 174.921 174.921 175.470 -0.549 RESID 159 (S): CA 58.340 58.340 57.351 0.989 RESID 159 (S): CB 65.902 65.902 64.501 1.401 RESID 159 (S): H 7.961 7.961 7.677 0.284 RESID 160 (A): N 125.438 125.438 130.549 -5.111 RESID 160 (A): HA 4.051 4.051 4.132 -0.081 RESID 160 (A): CA 55.490 55.490 55.087 0.403 RESID 160 (A): CB 17.891 17.891 18.913 -1.022 RESID 160 (A): H 9.104 9.104 8.899 0.205 RESID 161 (Q): N 115.908 115.908 117.543 -1.635 RESID 161 (Q): HA 4.068 4.068 4.079 -0.011 RESID 161 (Q): C 178.493 178.493 178.311 0.182 RESID 161 (Q): CA 59.003 59.003 58.370 0.633 RESID 161 (Q): CB 27.982 27.982 28.285 -0.303 RESID 161 (Q): H 8.868 8.868 8.407 0.461 RESID 162 (F): N 119.341 119.341 121.845 -2.504 RESID 162 (F): HA 3.822 3.822 4.179 -0.357 RESID 162 (F): C 176.967 176.967 176.751 0.216 RESID 162 (F): CA 61.534 61.534 60.093 1.441 RESID 162 (F): CB 39.104 39.104 38.929 0.175 RESID 162 (F): H 7.836 7.836 7.630 0.206 RESID 163 (K): N 119.558 119.558 119.747 -0.189 RESID 163 (K): HA 3.808 3.808 4.062 -0.254 RESID 163 (K): C 178.958 178.958 179.260 -0.302 RESID 163 (K): CA 60.893 60.893 58.903 1.990 RESID 163 (K): CB 31.421 31.421 31.562 -0.141 RESID 163 (K): H 8.566 8.566 8.153 0.413 RESID 164 (Q): N 116.718 116.718 117.524 -0.806 RESID 164 (Q): HA 4.040 4.040 4.096 -0.056 RESID 164 (Q): C 178.344 178.344 178.667 -0.323 RESID 164 (Q): CA 58.396 58.396 57.992 0.404 RESID 164 (Q): CB 28.451 28.451 28.022 0.429 RESID 164 (Q): H 7.521 7.521 7.875 -0.354 RESID 165 (I): N 121.324 121.324 119.389 1.935 RESID 165 (I): HA 3.343 3.343 3.744 -0.401 RESID 165 (I): C 177.730 177.730 177.412 0.318 RESID 165 (I): CA 65.350 65.350 63.976 1.374 RESID 165 (I): CB 38.083 38.083 37.747 0.336 RESID 165 (I): H 6.880 6.880 7.097 -0.217 RESID 166 (F): N 121.586 121.586 121.978 -0.392 RESID 166 (F): HA 3.449 3.449 3.398 0.051 RESID 166 (F): C 177.228 177.228 176.986 0.242 RESID 166 (F): CA 59.661 59.661 60.667 -1.006 RESID 166 (F): CB 38.731 38.731 38.506 0.225 RESID 166 (F): H 8.541 8.541 8.387 0.154 RESID 167 (A): N 121.948 121.948 120.660 1.288 RESID 167 (A): HA 3.555 3.555 3.611 -0.056 RESID 167 (A): C 178.623 178.623 177.865 0.758 RESID 167 (A): CA 54.428 54.428 54.428 0.000 RESID 167 (A): CB 17.959 17.959 18.083 -0.124 RESID 167 (A): H 8.171 8.171 8.048 0.123 RESID 168 (K): N 115.207 115.207 116.974 -1.767 RESID 168 (K): HA 4.202 4.202 4.178 0.024 RESID 168 (K): C 178.697 178.697 177.653 1.044 RESID 168 (K): CA 57.524 57.524 57.910 -0.386 RESID 168 (K): CB 34.032 34.032 33.393 0.639 RESID 168 (K): H 6.942 6.942 7.347 -0.405 RESID 169 (E): N 116.644 116.644 115.004 1.640 RESID 169 (E): HA 4.277 4.277 4.607 -0.330 RESID 169 (E): C 176.632 176.632 178.087 -1.455 RESID 169 (E): CA 57.501 57.501 56.175 1.326 RESID 169 (E): CB 31.061 31.061 31.447 -0.386 RESID 169 (E): H 8.353 8.353 8.313 0.039 RESID 170 (G): N 105.844 105.844 108.611 -2.767 RESID 170 (G): C 172.799 172.799 174.289 -1.490 RESID 170 (G): CA 45.537 45.537 46.229 -0.692 RESID 170 (G): H 7.613 7.613 7.541 0.072 RESID 171 (R): N 114.317 114.317 115.742 -1.425 RESID 171 (R): HA 4.273 4.273 4.364 -0.091 RESID 171 (R): C 179.293 179.293 177.890 1.403 RESID 171 (R): CA 55.987 55.987 56.892 -0.904 RESID 171 (R): CB 29.044 29.044 29.940 -0.896 RESID 171 (R): H 7.376 7.376 7.956 -0.580 RESID 172 (S): N 116.379 116.379 117.107 -0.728 RESID 172 (S): HA 4.238 4.238 4.296 -0.058 RESID 172 (S): C 173.506 173.506 175.770 -2.264 RESID 172 (S): CA 60.784 60.784 60.712 0.072 RESID 172 (S): CB 64.029 64.029 63.383 0.645 RESID 172 (S): H 8.010 8.010 7.898 0.112 RESID 173 (L): N 121.770 121.770 115.351 6.419 RESID 173 (L): HA 4.437 4.437 4.646 -0.209 RESID 173 (L): C 177.135 177.135 177.738 -0.603 RESID 173 (L): CA 53.196 53.196 54.510 -1.314 RESID 173 (L): CB 42.945 42.945 41.111 1.833 RESID 173 (L): H 9.088 9.088 7.669 1.419 RESID 174 (G): N 107.190 107.190 108.109 -0.919 RESID 174 (G): C 172.948 172.948 175.161 -2.213 RESID 174 (G): CA 44.128 44.128 46.277 -2.149 RESID 174 (G): H 7.469 7.469 8.372 -0.903 RESID 175 (N): N 118.367 118.367 121.669 -3.302 RESID 175 (N): HA 4.470 4.470 4.914 -0.444 RESID 175 (N): CA 52.746 52.746 51.431 1.315 RESID 175 (N): CB 37.257 37.257 37.242 0.015 RESID 175 (N): H 8.703 8.703 7.910 0.793 RESID 176 (V): N 112.568 112.568 118.578 -6.010 RESID 176 (V): HA 3.465 3.465 3.791 -0.326 RESID 176 (V): C 177.265 177.265 176.992 0.273 RESID 176 (V): CA 66.565 66.565 65.926 0.639 RESID 176 (V): CB 31.630 31.630 31.469 0.161 RESID 176 (V): H 8.228 8.228 7.828 0.400 RESID 177 (N): N 117.588 117.588 118.094 -0.506 RESID 177 (N): HA 4.678 4.678 4.605 0.073 RESID 177 (N): C 173.190 173.190 176.108 -2.918 RESID 177 (N): CA 53.826 53.826 55.460 -1.634 RESID 177 (N): CB 37.790 37.790 37.903 -0.113 RESID 177 (N): H 8.642 8.642 8.439 0.203 RESID 178 (Y): N 119.568 119.568 118.624 0.944 RESID 178 (Y): HA 4.914 4.914 4.691 0.223 RESID 178 (Y): CA 59.609 59.609 60.108 -0.499 RESID 178 (Y): CB 41.395 41.395 39.283 2.112 RESID 178 (Y): H 8.018 8.018 8.348 -0.330 RESID 179 (L): N 118.867 118.867 119.182 -0.315 RESID 179 (L): HA 4.116 4.116 4.477 -0.361 RESID 179 (L): CA 57.857 57.857 57.196 0.661 RESID 179 (L): CB 41.804 41.804 42.100 -0.296 RESID 179 (L): H 8.437 8.437 7.782 0.655 RESID 180 (G): N 93.079 93.079 104.722 -11.643 RESID 180 (G): CA 45.666 45.666 46.218 -0.551 RESID 180 (G): H 6.538 6.538 8.268 -1.730 RESID 181 (V): N 116.071 116.071 119.095 -3.024 RESID 181 (V): HA 4.071 4.071 4.059 0.012 RESID 181 (V): C 175.014 175.014 174.958 0.056 RESID 181 (V): CA 62.661 62.661 62.698 -0.037 RESID 181 (V): CB 34.392 34.392 33.711 0.681 RESID 181 (V): H 6.878 6.878 7.420 -0.541 RESID 182 (Y): N 120.167 120.167 116.540 3.627 RESID 182 (Y): HA 5.113 5.113 4.841 0.272 RESID 182 (Y): C 173.916 173.916 173.723 0.193 RESID 182 (Y): CA 54.006 54.006 55.832 -1.826 RESID 182 (Y): CB 38.983 38.983 39.917 -0.934 RESID 182 (Y): H 7.172 7.172 7.496 -0.324 RESID 183 (P): HA 3.543 3.543 4.365 -0.822 RESID 183 (P): CA 65.350 65.350 64.118 1.232 RESID 183 (P): CB 30.310 30.310 32.462 -2.152 RESID 184 (E): N 117.726 117.726 118.891 -1.165 RESID 184 (E): HA 4.168 4.168 4.137 0.031 RESID 184 (E): C 180.893 180.893 177.679 3.214 RESID 184 (E): CA 59.139 59.139 59.246 -0.107 RESID 184 (E): CB 27.376 27.376 27.999 -0.623 RESID 184 (E): H 10.713 10.713 8.594 2.119 RESID 185 (E): N 120.258 120.258 119.630 0.628 RESID 185 (E): HA 4.636 4.636 4.080 0.556 RESID 185 (E): CA 57.698 57.698 59.146 -1.448 RESID 185 (E): CB 28.284 28.284 29.449 -1.165 RESID 185 (E): H 7.568 7.568 7.953 -0.385 RESID 186 (F): N 120.489 120.489 121.035 -0.546 RESID 186 (F): HA 4.425 4.425 4.363 0.062 RESID 186 (F): C 178.754 178.754 177.225 1.529 RESID 186 (F): CA 62.837 62.837 60.024 2.813 RESID 186 (F): CB 39.254 39.254 38.778 0.476 RESID 186 (F): H 8.083 8.083 7.802 0.281 RESID 187 (F): N 119.450 119.450 121.393 -1.943 RESID 187 (F): HA 3.517 3.517 4.048 -0.531 RESID 187 (F): C 175.051 175.051 176.840 -1.789 RESID 187 (F): CA 62.817 62.817 61.529 1.288 RESID 187 (F): CB 39.434 39.434 38.847 0.587 RESID 187 (F): H 9.290 9.290 7.748 1.542 RESID 188 (A): N 120.314 120.314 121.428 -1.114 RESID 188 (A): HA 3.347 3.347 3.764 -0.417 RESID 188 (A): C 178.270 178.270 179.838 -1.568 RESID 188 (A): CA 54.429 54.429 55.339 -0.910 RESID 188 (A): CB 15.422 15.422 17.750 -2.328 RESID 188 (A): H 7.053 7.053 8.319 -1.266 RESID 189 (E): N 117.628 117.628 118.405 -0.777 RESID 189 (E): HA 4.627 4.627 4.366 0.261 RESID 189 (E): C 179.311 179.311 179.063 0.248 RESID 189 (E): CA 58.192 58.192 59.553 -1.361 RESID 189 (E): CB 30.877 30.877 29.800 1.077 RESID 189 (E): H 8.455 8.455 8.496 -0.041 RESID 190 (S): N 116.773 116.773 116.245 0.528 RESID 190 (S): HA 3.719 3.719 4.158 -0.439 RESID 190 (S): C 175.377 175.377 176.818 -1.441 RESID 190 (S): CA 63.539 63.539 61.755 1.784 RESID 190 (S): CB 61.831 61.831 62.707 -0.876 RESID 190 (S): H 8.292 8.292 8.217 0.075 RESID 191 (F): N 123.881 123.881 123.626 0.255 RESID 191 (F): HA 3.490 3.490 4.036 -0.546 RESID 191 (F): C 176.871 176.871 176.493 0.378 RESID 191 (F): CA 61.614 61.614 61.733 -0.119 RESID 191 (F): CB 39.331 39.331 38.643 0.688 RESID 191 (F): H 8.204 8.204 8.539 -0.335 RESID 192 (A): N 119.956 119.956 122.123 -2.167 RESID 192 (A): HA 4.044 4.044 4.184 -0.140 RESID 192 (A): C 178.902 178.902 179.640 -0.738 RESID 192 (A): CA 55.939 55.939 55.344 0.595 RESID 192 (A): CB 17.827 17.827 18.110 -0.283 RESID 192 (A): H 7.940 7.940 8.314 -0.374 RESID 193 (Y): N 116.693 116.693 118.571 -1.878 RESID 193 (Y): HA 3.742 3.742 4.183 -0.441 RESID 193 (Y): C 178.863 178.863 178.026 0.837 RESID 193 (Y): CA 61.974 61.974 62.244 -0.270 RESID 193 (Y): CB 39.254 39.254 38.044 1.210 RESID 193 (Y): H 8.768 8.768 8.934 -0.166 RESID 194 (Y): N 118.118 118.118 119.847 -1.729 RESID 194 (Y): HA 3.456 3.456 4.105 -0.649 RESID 194 (Y): C 177.842 177.842 176.480 1.362 RESID 194 (Y): CA 61.927 61.927 61.744 0.183 RESID 194 (Y): CB 38.190 38.190 38.420 -0.230 RESID 194 (Y): H 8.578 8.578 8.114 0.464 RESID 195 (Y): N 110.741 110.741 114.658 -3.917 RESID 195 (Y): HA 4.285 4.285 4.386 -0.101 RESID 195 (Y): C 176.558 176.558 177.508 -0.950 RESID 195 (Y): CA 60.578 60.578 60.412 0.166 RESID 195 (Y): CB 40.563 40.563 39.804 0.759 RESID 195 (Y): H 7.407 7.407 7.857 -0.450 RESID 196 (L): N 123.204 123.204 117.737 5.467 RESID 196 (L): HA 3.936 3.936 4.209 -0.273 RESID 196 (L): C 175.572 175.572 177.241 -1.669 RESID 196 (L): CA 60.628 60.628 56.511 4.117 RESID 196 (L): CB 39.074 39.074 42.304 -3.230 RESID 196 (L): H 8.020 8.020 8.133 -0.113 RESID 197 (N): N 108.934 108.934 115.129 -6.195 RESID 197 (N): HA 4.531 4.531 4.903 -0.372 RESID 197 (N): C 174.400 174.400 175.457 -1.057 RESID 197 (N): CA 52.724 52.724 52.231 0.493 RESID 197 (N): CB 38.972 38.972 41.340 -2.368 RESID 197 (N): H 7.504 7.504 7.696 -0.192 RESID 198 (Q): N 115.806 115.806 120.976 -5.170 RESID 198 (Q): HA 4.762 4.762 3.975 0.787 RESID 198 (Q): C 177.953 177.953 177.484 0.469 RESID 198 (Q): CA 58.778 58.778 59.523 -0.745 RESID 198 (Q): CB 28.809 28.809 28.549 0.260 RESID 198 (Q): H 8.529 8.529 8.858 -0.329 RESID 199 (D): N 121.708 121.708 118.643 3.065 RESID 199 (D): HA 4.433 4.433 4.519 -0.086 RESID 199 (D): C 179.572 179.572 177.766 1.806 RESID 199 (D): CA 57.520 57.520 57.445 0.075 RESID 199 (D): CB 40.797 40.797 40.236 0.561 RESID 199 (D): H 8.224 8.224 8.526 -0.302 RESID 200 (T): N 115.219 115.219 111.866 3.353 RESID 200 (T): HA 3.934 3.934 4.070 -0.136 RESID 200 (T): CA 65.926 65.926 65.598 0.328 RESID 200 (T): CB 69.726 69.726 68.244 1.482 RESID 200 (T): H 8.976 8.976 7.933 1.043 RESID 201 (N): N 124.674 124.674 120.397 4.277 RESID 201 (N): HA 4.007 4.007 4.350 -0.343 RESID 201 (N): C 176.632 176.632 177.342 -0.710 RESID 201 (N): CA 59.048 59.048 56.971 2.077 RESID 201 (N): CB 39.794 39.794 38.454 1.340 RESID 201 (N): H 8.195 8.195 8.184 0.011 RESID 202 (S): N 113.621 113.621 116.120 -2.499 RESID 202 (S): HA 4.007 4.007 4.045 -0.038 RESID 202 (S): C 177.153 177.153 176.284 0.869 RESID 202 (S): CA 61.671 61.671 62.237 -0.566 RESID 202 (S): CB 62.751 62.751 62.968 -0.216 RESID 202 (S): H 8.104 8.104 7.671 0.433 RESID 203 (K): N 123.785 123.785 123.011 0.774 RESID 203 (K): HA 4.076 4.076 4.096 -0.020 RESID 203 (K): C 178.754 178.754 178.866 -0.112 RESID 203 (K): CA 59.060 59.060 59.528 -0.468 RESID 203 (K): CB 31.962 31.962 32.475 -0.513 RESID 203 (K): H 8.168 8.168 8.181 -0.013 RESID 204 (L): N 120.459 120.459 119.991 0.468 RESID 204 (L): HA 3.857 3.857 4.326 -0.469 RESID 204 (L): C 176.934 176.934 178.751 -1.817 RESID 204 (L): CA 58.546 58.546 57.905 0.641 RESID 204 (L): CB 41.573 41.573 41.470 0.103 RESID 204 (L): H 8.355 8.355 8.607 -0.252 RESID 205 (K): N 117.936 117.936 120.498 -2.562 RESID 205 (K): HA 3.054 3.054 3.947 -0.893 RESID 205 (K): C 177.376 177.376 179.223 -1.847 RESID 205 (K): CA 59.609 59.609 59.266 0.343 RESID 205 (K): CB 32.115 32.115 32.023 0.092 RESID 205 (K): H 7.679 7.679 8.251 -0.572 RESID 206 (S): N 108.602 108.602 114.486 -5.884 RESID 206 (S): HA 4.119 4.119 4.274 -0.155 RESID 206 (S): C 175.683 175.683 176.332 -0.649 RESID 206 (S): CA 60.173 60.173 60.662 -0.489 RESID 206 (S): CB 63.504 63.504 63.522 -0.018 RESID 206 (S): H 7.323 7.323 8.195 -0.872 RESID 207 (A): N 121.983 121.983 122.721 -0.738 RESID 207 (A): HA 4.297 4.297 4.240 0.057 RESID 207 (A): C 178.381 178.381 176.598 1.783 RESID 207 (A): CA 54.467 54.467 54.162 0.305 RESID 207 (A): CB 20.438 20.438 20.150 0.288 RESID 207 (A): H 8.249 8.249 8.492 -0.243 RESID 208 (C): N 113.484 113.484 115.275 -1.791 RESID 208 (C): HA 4.547 4.547 5.064 -0.517 RESID 208 (C): C 171.088 171.088 172.937 -1.849 RESID 208 (C): CA 55.009 55.009 56.552 -1.543 RESID 208 (C): CB 28.901 28.901 27.295 1.606 RESID 208 (C): H 8.628 8.628 8.335 0.293 RESID 209 (P): HA 4.338 4.338 4.440 -0.102 RESID 209 (P): CA 65.618 65.618 65.834 -0.216 RESID 209 (P): CB 32.028 32.028 32.051 -0.023 RESID 210 (Q): N 122.597 122.597 117.762 4.835 RESID 210 (Q): HA 4.242 4.242 4.174 0.068 RESID 210 (Q): C 180.502 180.502 178.796 1.706 RESID 210 (Q): CA 59.678 59.678 59.053 0.625 RESID 210 (Q): CB 28.811 28.811 28.610 0.201 RESID 210 (Q): H 11.292 11.292 8.200 3.092 RESID 211 (T): N 125.894 125.894 117.678 8.216 RESID 211 (T): HA 3.715 3.715 4.221 -0.506 RESID 211 (T): CA 68.906 68.906 67.273 1.633 RESID 211 (T): CB 68.001 68.001 68.614 -0.613 RESID 211 (T): H 10.185 10.185 8.652 1.533 RESID 212 (Y): N 122.353 122.353 123.675 -1.322 RESID 212 (Y): HA 3.725 3.725 4.280 -0.555 RESID 212 (Y): C 177.135 177.135 177.323 -0.188 RESID 212 (Y): CA 63.414 63.414 62.124 1.290 RESID 212 (Y): CB 39.344 39.344 38.521 0.823 RESID 212 (Y): H 9.081 9.081 8.809 0.272 RESID 213 (S): N 112.623 112.623 114.335 -1.712 RESID 213 (S): HA 4.318 4.318 4.327 -0.009 RESID 213 (S): C 176.260 176.260 176.574 -0.314 RESID 213 (S): CA 61.818 61.818 61.269 0.549 RESID 213 (S): CB 62.752 62.752 63.075 -0.323 RESID 213 (S): H 8.164 8.164 8.501 -0.337 RESID 214 (F): N 123.428 123.428 123.172 0.256 RESID 214 (F): HA 4.194 4.194 4.270 -0.076 RESID 214 (F): C 178.195 178.195 176.705 1.490 RESID 214 (F): CA 61.576 61.576 61.511 0.065 RESID 214 (F): CB 39.614 39.614 39.507 0.107 RESID 214 (F): H 8.374 8.374 8.264 0.110 RESID 215 (L): N 119.958 119.958 119.542 0.416 RESID 215 (L): HA 3.683 3.683 3.757 -0.074 RESID 215 (L): C 179.981 179.981 178.986 0.995 RESID 215 (L): CA 57.697 57.697 57.831 -0.134 RESID 215 (L): CB 40.784 40.784 41.269 -0.485 RESID 215 (L): H 8.444 8.444 8.537 -0.093 RESID 216 (Q): N 121.480 121.480 116.561 4.919 RESID 216 (Q): HA 3.771 3.771 3.993 -0.222 RESID 216 (Q): C 179.051 179.051 176.905 2.146 RESID 216 (Q): CA 59.225 59.225 58.419 0.806 RESID 216 (Q): CB 29.684 29.684 28.408 1.276 RESID 216 (Q): H 8.502 8.502 8.397 0.105 RESID 217 (N): N 116.472 116.472 115.869 0.603 RESID 217 (N): HA 4.327 4.327 4.668 -0.341 RESID 217 (N): C 177.562 177.562 177.096 0.466 RESID 217 (N): CA 55.639 55.639 54.101 1.538 RESID 217 (N): CB 38.444 38.444 38.557 -0.113 RESID 217 (N): H 8.044 8.044 7.563 0.481 RESID 218 (L): N 121.399 121.399 119.870 1.529 RESID 218 (L): HA 3.842 3.842 4.174 -0.332 RESID 218 (L): C 177.414 177.414 177.710 -0.296 RESID 218 (L): CA 56.948 56.948 56.788 0.161 RESID 218 (L): CB 42.894 42.894 42.079 0.815 RESID 218 (L): H 7.589 7.589 7.441 0.148 RESID 219 (A): N 117.806 117.806 118.090 -0.284 RESID 219 (A): HA 3.891 3.891 4.454 -0.563 RESID 219 (A): C 176.409 176.409 176.553 -0.144 RESID 219 (A): CA 52.398 52.398 52.013 0.385 RESID 219 (A): CB 18.638 18.638 18.773 -0.135 RESID 219 (A): H 6.789 6.789 7.692 -0.903 N HA C CA CB H RESID 30 (T): -2.851 -0.049 0.168 -1.851 0.372 0.517 RESID 31 (I): 1.874 -0.202 -0.394 1.442 0.839 0.292 RESID 32 (Q): 0.918 -0.215 -0.287 0.047 0.054 0.137 RESID 33 (Q): -0.613 0.101 0.081 -0.019 -0.509 0.301 RESID 34 (N): 1.232 -0.183 0.797 -0.080 -1.170 -0.100 RESID 35 (K): 1.556 -0.195 0.681 0.861 -0.713 0.369 RESID 36 (D): 5.046 -0.134 2.466 0.949 -0.992 0.319 RESID 37 (T): 5.860 -0.539 0.470 1.404 -1.424 1.208 RESID 38 (L): -2.844 0.017 0.655 0.204 0.184 0.075 RESID 39 (S): 3.067 0.294 -0.210 0.844 -0.316 0.144 RESID 40 (Q): 1.817 0.114 -1.294 -1.668 -0.263 -0.183 RESID 41 (I): 6.955 -0.174 -0.546 2.044 1.104 -0.098 RESID 42 (V): -2.582 -0.242 1.053 1.643 -1.843 0.231 RESID 43 (V): 5.305 -0.291 1.455 0.834 -1.794 0.473 RESID 44 (F): -0.028 -0.333 -1.018 1.692 -1.757 0.289 RESID 45 (P): ----- 0.192 ----- -0.334 -0.635 ----- RESID 46 (T): -4.216 0.079 0.186 -1.835 0.791 -0.286 RESID 47 (G): 0.997 ----- 0.142 0.476 ----- 0.068 RESID 48 (N): ----- -0.062 ----- 0.135 -0.811 ----- RESID 49 (Y): 1.215 -0.134 -1.783 -0.029 -0.836 0.101 RESID 50 (D): -4.892 -0.216 -1.566 -1.088 -0.027 -0.116 RESID 51 (K): 4.883 -0.011 0.554 -0.089 0.541 0.209 RESID 52 (N): 0.552 -0.137 0.299 0.629 -0.021 -0.369 RESID 53 (E): 1.998 0.010 0.481 -1.002 -1.102 0.173 RESID 54 (A): -1.775 0.055 -0.122 -0.286 0.096 -0.163 RESID 55 (N): -2.918 -0.076 0.360 -0.524 -0.827 -0.232 RESID 56 (A): 1.206 0.060 0.663 0.389 -0.249 0.390 RESID 57 (M): -1.852 0.045 0.354 0.041 1.782 -0.469 RESID 58 (V): 0.890 -0.238 -0.662 0.533 -0.172 -0.541 RESID 59 (N): -1.552 -0.304 0.709 -0.314 -0.981 -0.048 RESID 60 (R): 0.146 0.039 1.611 1.401 0.626 -0.569 RESID 61 (L): 2.042 -0.449 -0.054 1.338 0.256 0.038 RESID 62 (A): -3.099 -0.374 -3.241 -0.692 -1.379 -0.145 RESID 63 (N): -2.126 -0.134 1.962 0.541 1.904 -0.669 RESID 64 (I): 2.443 -1.674 -1.485 1.609 -2.306 -0.086 RESID 65 (D): ----- -0.483 ----- 3.029 -0.234 -3.000 RESID 66 (G): 6.013 ----- 0.144 2.397 ----- 0.448 RESID 67 (K): -1.116 0.001 1.811 0.903 -0.067 1.396 RESID 68 (Y): -2.398 -0.021 0.363 -0.659 0.404 -1.014 RESID 69 (L): -4.471 -0.101 -0.564 -0.717 -0.195 -1.864 RESID 70 (N): -0.031 -0.164 0.033 -0.255 -0.612 0.300 RESID 71 (A): -2.409 0.057 1.243 0.145 0.673 -0.312 RESID 72 (L): 1.382 -0.148 -0.409 0.934 -0.869 -0.179 RESID 73 (K): -0.577 0.150 1.123 -0.112 -0.015 0.084 RESID 74 (Q): 2.686 -0.201 -0.970 0.243 -0.656 0.132 RESID 75 (N): -1.118 -0.270 -1.074 0.658 1.018 -0.331 RESID 76 (N): 0.032 0.103 -0.494 0.346 -0.419 0.245 RESID 77 (L): -0.630 -0.172 -0.507 0.892 0.654 -0.090 RESID 78 (K): -3.146 0.641 ----- -2.738 -0.112 -0.145 RESID 79 (I): -0.277 -0.032 -0.579 1.513 2.493 -0.521 RESID 80 (K): -1.094 -0.203 -0.269 0.883 -0.381 -0.029 RESID 81 (L): -2.203 0.147 0.697 -1.355 -1.344 -0.204 RESID 82 (L): -2.285 0.038 1.656 -1.093 -2.401 -0.032 RESID 83 (S): -0.100 0.099 0.944 0.455 0.915 0.482 RESID 84 (G): 4.305 ----- -1.153 -0.552 ----- -0.105 RESID 85 (K): -4.420 -0.524 1.583 0.533 1.006 -0.139 RESID 86 (L): -0.154 -0.620 -0.389 0.740 0.260 0.491 RESID 87 (T): -10.448 -0.572 -2.002 -2.809 -0.598 -1.625 RESID 88 (D): -3.565 0.067 1.529 -0.831 -0.404 -0.479 RESID 89 (E): -0.195 -0.091 -0.175 -0.291 0.548 -0.525 RESID 90 (K): -0.226 -0.068 0.788 0.211 -0.036 0.006 RESID 91 (E): -1.177 -0.078 -1.170 0.350 -0.699 1.419 RESID 92 (Y): -1.124 0.501 -0.055 1.006 0.073 -0.531 RESID 93 (A): 1.368 0.027 2.259 1.025 -0.842 0.025 RESID 94 (Y): 2.588 -0.263 -0.100 1.872 -1.534 0.589 RESID 95 (L): 2.015 -0.688 0.271 0.472 -1.266 -0.438 RESID 96 (K): 1.028 -0.020 1.048 -0.547 0.216 -0.696 RESID 97 (G): 9.833 ----- -1.266 1.556 ----- 1.423 RESID 98 (V): 5.700 -0.100 -0.639 -0.526 -0.752 0.796 RESID 99 (V): 5.623 -0.376 -0.712 1.399 -0.026 0.297 RESID 100 (P): ----- -0.387 ----- 0.347 -0.923 ----- RESID 101 (K): 1.208 0.167 -0.065 -0.317 -0.638 -0.142 RESID 102 (G): 2.560 ----- 0.196 -0.446 ----- 0.567 RESID 103 (W): 0.325 -0.021 0.469 0.328 -1.512 0.640 RESID 104 (E): 5.312 -0.046 0.488 2.159 -2.495 1.789 RESID 105 (G): ----- ----- ----- -0.163 ----- ----- RESID 106 (T): -9.429 -0.216 1.382 0.814 1.880 0.020 RESID 107 (G): 0.699 ----- -1.002 -0.213 ----- 0.560 RESID 108 (K): -1.538 -0.043 -0.120 0.061 1.781 0.164 RESID 109 (T): -3.838 -0.137 0.866 -0.465 1.168 0.451 RESID 110 (W): -2.512 -0.290 -1.096 0.190 0.708 0.467 RESID 111 (D): -4.146 -0.028 ----- -0.549 0.687 -0.578 RESID 112 (D): -3.417 -0.260 0.147 0.774 1.163 0.234 RESID 113 (V): 4.392 -0.135 1.272 -0.263 -1.006 0.182 RESID 114 (P): ----- -0.559 ----- 0.095 -0.596 ----- RESID 115 (G): 1.341 ----- ----- 1.098 ----- -0.635 RESID 116 (L): 5.107 -0.430 ----- 1.628 1.581 0.005 RESID 117 (G): 6.062 ----- ----- 1.043 ----- -0.028 RESID 118 (G): -0.444 ----- ----- 1.039 ----- -1.036 RESID 119 (S): 4.130 ----- ----- 1.130 0.219 0.190 RESID 120 (T): -0.265 -0.106 ----- -0.287 -0.850 0.141 RESID 121 (V): 4.987 0.305 ----- 1.579 1.623 0.031 RESID 122 (A): 3.181 0.014 ----- 0.451 -0.992 0.036 RESID 123 (L): -2.729 0.073 0.273 -0.817 1.003 -0.155 RESID 124 (R): -2.601 -0.373 -1.292 3.676 1.141 -0.045 RESID 125 (I): -0.540 0.162 0.572 -0.053 0.759 -0.150 RESID 126 (G): 1.966 ----- 1.528 -0.969 ----- -0.254 RESID 127 (F): 0.711 -0.307 -1.529 2.458 -1.681 0.495 RESID 128 (S): 0.401 -0.175 ----- 6.203 -0.961 0.586 RESID 129 (N): -1.226 0.142 -1.966 -1.359 -0.273 -0.920 RESID 130 (K): -2.698 -0.266 0.349 0.718 0.466 -0.809 RESID 131 (G): 1.486 ----- 2.123 -0.306 ----- 0.228 RESID 132 (K): 3.588 0.763 -1.423 -3.613 -1.889 -1.242 RESID 133 (G): -0.670 ----- -0.510 0.247 ----- -0.657 RESID 134 (H): -2.899 -0.548 -0.781 0.371 1.147 -0.470 RESID 135 (D): 1.770 0.259 ----- -0.040 0.531 0.241 RESID 136 (A): 9.598 0.612 ----- -0.141 1.499 3.237 RESID 137 (I): 4.085 -0.049 ----- -1.630 -0.176 1.980 RESID 138 (N): -2.575 -0.128 -0.601 1.866 2.452 -1.198 RESID 139 (L): 1.225 -0.772 ----- 0.368 2.376 0.634 RESID 140 (E): -1.882 0.022 ----- -1.491 -0.235 1.497 RESID 141 (L): 4.425 -0.272 -1.038 2.002 0.539 0.561 RESID 142 (H): -4.707 -0.302 ----- -0.547 -1.247 -0.691 RESID 143 (E): -3.610 0.083 ----- -0.074 -0.150 0.335 RESID 144 (T): -1.075 -0.350 ----- 1.771 -1.973 -0.275 RESID 145 (A): 0.024 -0.985 0.250 0.490 1.984 -0.876 RESID 146 (H): -3.532 0.398 ----- -2.092 -1.138 -1.218 RESID 147 (A): 0.535 0.445 ----- -0.175 -0.687 -0.485 RESID 148 (I): -0.473 -0.203 ----- 0.091 0.312 -0.053 RESID 149 (D): -1.328 0.210 -1.394 -0.897 1.492 0.488 RESID 150 (H): -4.032 0.061 -1.493 -0.399 -0.486 0.233 RESID 151 (I): -3.879 -0.433 -0.175 -1.514 -0.556 0.333 RESID 152 (V): -1.889 -0.063 0.197 -1.011 -0.466 -0.275 RESID 153 (L): -3.372 0.202 0.391 -1.179 0.660 -0.270 RESID 154 (N): 1.200 -0.053 0.161 0.392 1.012 -0.854 RESID 155 (D): -0.626 -0.321 0.471 0.220 -1.263 0.698 RESID 156 (I): 2.345 0.397 1.514 0.623 -0.028 -1.214 RESID 157 (S): 8.086 -0.577 1.468 -0.375 -2.076 1.340 RESID 158 (K): -2.111 0.210 -0.277 -1.933 -0.016 0.005 RESID 159 (S): 0.022 -0.043 -0.549 0.989 1.401 0.284 RESID 160 (A): -5.111 -0.081 ----- 0.403 -1.022 0.205 RESID 161 (Q): -1.635 -0.011 0.182 0.633 -0.303 0.461 RESID 162 (F): -2.504 -0.357 0.216 1.441 0.175 0.206 RESID 163 (K): -0.189 -0.254 -0.302 1.990 -0.141 0.413 RESID 164 (Q): -0.806 -0.056 -0.323 0.404 0.429 -0.354 RESID 165 (I): 1.935 -0.401 0.318 1.374 0.336 -0.217 RESID 166 (F): -0.392 0.051 0.242 -1.006 0.225 0.154 RESID 167 (A): 1.288 -0.056 0.758 0.000 -0.124 0.123 RESID 168 (K): -1.767 0.024 1.044 -0.386 0.639 -0.405 RESID 169 (E): 1.640 -0.330 -1.455 1.326 -0.386 0.039 RESID 170 (G): -2.767 ----- -1.490 -0.692 ----- 0.072 RESID 171 (R): -1.425 -0.091 1.403 -0.904 -0.896 -0.580 RESID 172 (S): -0.728 -0.058 -2.264 0.072 0.645 0.112 RESID 173 (L): 6.419 -0.209 -0.603 -1.314 1.833 1.419 RESID 174 (G): -0.919 ----- -2.213 -2.149 ----- -0.903 RESID 175 (N): -3.302 -0.444 ----- 1.315 0.015 0.793 RESID 176 (V): -6.010 -0.326 0.273 0.639 0.161 0.400 RESID 177 (N): -0.506 0.073 -2.918 -1.634 -0.113 0.203 RESID 178 (Y): 0.944 0.223 ----- -0.499 2.112 -0.330 RESID 179 (L): -0.315 -0.361 ----- 0.661 -0.296 0.655 RESID 180 (G): -11.643 ----- ----- -0.551 ----- -1.730 RESID 181 (V): -3.024 0.012 0.056 -0.037 0.681 -0.541 RESID 182 (Y): 3.627 0.272 0.193 -1.826 -0.934 -0.324 RESID 183 (P): ----- -0.822 ----- 1.232 -2.152 ----- RESID 184 (E): -1.165 0.031 3.214 -0.107 -0.623 2.119 RESID 185 (E): 0.628 0.556 ----- -1.448 -1.165 -0.385 RESID 186 (F): -0.546 0.062 1.529 2.813 0.476 0.281 RESID 187 (F): -1.943 -0.531 -1.789 1.288 0.587 1.542 RESID 188 (A): -1.114 -0.417 -1.568 -0.910 -2.328 -1.266 RESID 189 (E): -0.777 0.261 0.248 -1.361 1.077 -0.041 RESID 190 (S): 0.528 -0.439 -1.441 1.784 -0.876 0.075 RESID 191 (F): 0.255 -0.546 0.378 -0.119 0.688 -0.335 RESID 192 (A): -2.167 -0.140 -0.738 0.595 -0.283 -0.374 RESID 193 (Y): -1.878 -0.441 0.837 -0.270 1.210 -0.166 RESID 194 (Y): -1.729 -0.649 1.362 0.183 -0.230 0.464 RESID 195 (Y): -3.917 -0.101 -0.950 0.166 0.759 -0.450 RESID 196 (L): 5.467 -0.273 -1.669 4.117 -3.230 -0.113 RESID 197 (N): -6.195 -0.372 -1.057 0.493 -2.368 -0.192 RESID 198 (Q): -5.170 0.787 0.469 -0.745 0.260 -0.329 RESID 199 (D): 3.065 -0.086 1.806 0.075 0.561 -0.302 RESID 200 (T): 3.353 -0.136 ----- 0.328 1.482 1.043 RESID 201 (N): 4.277 -0.343 -0.710 2.077 1.340 0.011 RESID 202 (S): -2.499 -0.038 0.869 -0.566 -0.216 0.433 RESID 203 (K): 0.774 -0.020 -0.112 -0.468 -0.513 -0.013 RESID 204 (L): 0.468 -0.469 -1.817 0.641 0.103 -0.252 RESID 205 (K): -2.562 -0.893 -1.847 0.343 0.092 -0.572 RESID 206 (S): -5.884 -0.155 -0.649 -0.489 -0.018 -0.872 RESID 207 (A): -0.738 0.057 1.783 0.305 0.288 -0.243 RESID 208 (C): -1.791 -0.517 -1.849 -1.543 1.606 0.293 RESID 209 (P): ----- -0.102 ----- -0.216 -0.023 ----- RESID 210 (Q): 4.835 0.068 1.706 0.625 0.201 3.092 RESID 211 (T): 8.216 -0.506 ----- 1.633 -0.613 1.533 RESID 212 (Y): -1.322 -0.555 -0.188 1.290 0.823 0.272 RESID 213 (S): -1.712 -0.009 -0.314 0.549 -0.323 -0.337 RESID 214 (F): 0.256 -0.076 1.490 0.065 0.107 0.110 RESID 215 (L): 0.416 -0.074 0.995 -0.134 -0.485 -0.093 RESID 216 (Q): 4.919 -0.222 2.146 0.806 1.276 0.105 RESID 217 (N): 0.603 -0.341 0.466 1.538 -0.113 0.481 RESID 218 (L): 1.529 -0.332 -0.296 0.161 0.815 0.148 RESID 219 (A): -0.284 -0.563 -0.144 0.385 -0.135 -0.903 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 183 Average Difference: 0.069 +/- 3.403 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 205 Average Difference: 0.103 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.138 ppm Count: 153 Average Difference: 0.002 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 191 Average Difference: -0.229 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 175 Average Difference: 0.060 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 184 Average Difference: -0.030 +/- 0.750 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 110.239 6.147 RESID 29 (T): HA 4.221 4.221 4.304 -0.083 RESID 29 (T): C 176.111 176.111 176.483 -0.372 RESID 29 (T): CA 64.034 64.034 64.362 -0.328 RESID 29 (T): CB 68.958 68.958 69.200 -0.242 RESID 29 (T): H 8.428 8.428 8.211 0.217 RESID 30 (T): N 116.312 116.312 117.828 -1.516 RESID 30 (T): HA 4.111 4.111 4.083 0.028 RESID 30 (T): C 175.925 175.925 176.088 -0.163 RESID 30 (T): CA 64.324 64.324 67.212 -2.888 RESID 30 (T): CB 69.180 69.180 68.367 0.813 RESID 30 (T): H 8.171 8.171 8.171 -0.000 RESID 31 (I): N 121.502 121.502 122.012 -0.510 RESID 31 (I): HA 3.796 3.796 3.707 0.089 RESID 31 (I): C 177.823 177.823 178.084 -0.261 RESID 31 (I): CA 64.297 64.297 65.042 -0.745 RESID 31 (I): CB 37.118 37.118 37.469 -0.351 RESID 31 (I): H 7.928 7.928 7.438 0.490 RESID 32 (Q): N 119.789 119.789 118.443 1.346 RESID 32 (Q): HA 3.868 3.868 3.857 0.011 RESID 32 (Q): C 178.493 178.493 178.838 -0.345 RESID 32 (Q): CA 59.085 59.085 59.685 -0.600 RESID 32 (Q): CB 28.306 28.306 28.494 -0.188 RESID 32 (Q): H 8.089 8.089 8.213 -0.124 RESID 33 (Q): N 119.307 119.307 119.062 0.245 RESID 33 (Q): HA 4.114 4.114 4.044 0.070 RESID 33 (Q): C 178.697 178.697 178.657 0.040 RESID 33 (Q): CA 58.895 58.895 58.781 0.114 RESID 33 (Q): CB 28.105 28.105 28.625 -0.520 RESID 33 (Q): H 8.137 8.137 7.776 0.361 RESID 34 (N): N 119.981 119.981 119.474 0.507 RESID 34 (N): HA 4.362 4.362 4.455 -0.094 RESID 34 (N): C 178.325 178.325 177.588 0.737 RESID 34 (N): CA 55.425 55.425 55.791 -0.366 RESID 34 (N): CB 36.977 36.977 38.065 -1.088 RESID 34 (N): H 8.415 8.415 8.496 -0.081 RESID 35 (K): N 121.518 121.518 120.536 0.982 RESID 35 (K): HA 3.832 3.832 4.032 -0.200 RESID 35 (K): C 179.349 179.349 178.456 0.893 RESID 35 (K): CA 60.893 60.893 59.777 1.116 RESID 35 (K): CB 31.599 31.599 32.425 -0.826 RESID 35 (K): H 8.702 8.702 8.457 0.245 RESID 36 (D): N 122.322 122.322 119.166 3.156 RESID 36 (D): HA 4.446 4.446 4.478 -0.032 RESID 36 (D): C 180.130 180.130 178.477 1.653 RESID 36 (D): CA 57.748 57.748 57.492 0.256 RESID 36 (D): CB 39.817 39.817 40.797 -0.980 RESID 36 (D): H 8.175 8.175 7.876 0.299 RESID 37 (T): N 121.354 121.354 115.706 5.648 RESID 37 (T): HA 3.843 3.843 4.320 -0.477 RESID 37 (T): C 176.949 176.949 176.631 0.318 RESID 37 (T): CA 67.086 67.086 65.888 1.198 RESID 37 (T): CB 67.656 67.656 68.887 -1.231 RESID 37 (T): H 8.507 8.507 7.962 0.545 RESID 38 (L): N 119.940 119.940 121.914 -1.974 RESID 38 (L): HA 3.948 3.948 4.054 -0.106 RESID 38 (L): C 178.790 178.790 178.311 0.479 RESID 38 (L): CA 58.147 58.147 57.561 0.586 RESID 38 (L): CB 41.414 41.414 41.414 0.000 RESID 38 (L): H 8.688 8.688 8.248 0.440 RESID 39 (S): N 116.718 116.718 114.557 2.161 RESID 39 (S): HA 4.404 4.404 4.119 0.285 RESID 39 (S): C 175.739 175.739 175.834 -0.095 RESID 39 (S): CA 61.659 61.659 61.461 0.198 RESID 39 (S): CB 62.751 62.751 63.153 -0.402 RESID 39 (S): H 8.220 8.220 8.097 0.123 RESID 40 (Q): N 118.085 118.085 116.140 1.945 RESID 40 (Q): HA 4.420 4.420 4.292 0.128 RESID 40 (Q): C 175.776 175.776 176.902 -1.126 RESID 40 (Q): CA 55.942 55.942 57.625 -1.683 RESID 40 (Q): CB 29.351 29.351 29.369 -0.018 RESID 40 (Q): H 7.492 7.492 7.764 -0.272 RESID 41 (I): N 115.794 115.794 109.225 6.569 RESID 41 (I): HA 4.332 4.332 4.515 -0.183 RESID 41 (I): C 174.455 174.455 175.205 -0.750 RESID 41 (I): CA 62.334 62.334 60.488 1.846 RESID 41 (I): CB 41.413 41.413 40.378 1.035 RESID 41 (I): H 7.520 7.520 7.618 -0.098 RESID 42 (V): N 120.293 120.293 122.521 -2.228 RESID 42 (V): HA 4.476 4.476 4.529 -0.053 RESID 42 (V): C 175.683 175.683 175.147 0.536 RESID 42 (V): CA 62.351 62.351 61.559 0.793 RESID 42 (V): CB 31.716 31.716 33.367 -1.651 RESID 42 (V): H 8.052 8.052 8.025 0.027 RESID 43 (V): N 129.863 129.863 127.455 2.408 RESID 43 (V): HA 4.146 4.146 4.435 -0.289 RESID 43 (V): C 174.995 174.995 174.870 0.125 RESID 43 (V): CA 61.044 61.044 61.287 -0.243 RESID 43 (V): CB 33.869 33.869 34.931 -1.062 RESID 43 (V): H 8.865 8.865 8.753 0.112 RESID 44 (F): N 126.292 126.292 125.545 0.747 RESID 44 (F): HA 4.420 4.420 4.628 -0.208 RESID 44 (F): C 173.376 173.376 174.581 -1.205 RESID 44 (F): CA 56.797 56.797 55.674 1.123 RESID 44 (F): CB 37.723 37.723 39.558 -1.835 RESID 44 (F): H 8.624 8.624 8.462 0.162 RESID 45 (P): HA 4.592 4.592 4.394 0.198 RESID 45 (P): CA 62.577 62.577 62.668 -0.091 RESID 45 (P): CB 31.511 31.511 32.119 -0.608 RESID 46 (T): N 110.574 110.574 112.376 -1.802 RESID 46 (T): HA 4.366 4.366 4.383 -0.017 RESID 46 (T): C 175.620 175.620 175.695 -0.075 RESID 46 (T): CA 62.019 62.019 63.133 -1.114 RESID 46 (T): CB 69.784 69.784 69.142 0.642 RESID 46 (T): H 8.258 8.258 8.505 -0.247 RESID 47 (G): N 110.375 110.375 111.120 -0.745 RESID 47 (G): C 173.358 173.358 173.375 -0.017 RESID 47 (G): CA 44.476 44.476 44.093 0.384 RESID 47 (G): H 8.077 8.077 8.259 -0.182 RESID 48 (N): HA 4.680 4.680 4.768 -0.088 RESID 48 (N): CA 53.740 53.740 53.287 0.453 RESID 48 (N): CB 38.528 38.528 39.178 -0.650 RESID 49 (Y): N 118.289 118.289 118.607 -0.318 RESID 49 (Y): HA 4.698 4.698 4.703 -0.005 RESID 49 (Y): C 172.874 172.874 174.797 -1.923 RESID 49 (Y): CA 55.897 55.897 55.993 -0.096 RESID 49 (Y): CB 39.307 39.307 39.654 -0.347 RESID 49 (Y): H 7.747 7.747 7.896 -0.149 RESID 50 (D): N 118.670 118.670 123.700 -5.030 RESID 50 (D): HA 4.497 4.497 4.744 -0.247 RESID 50 (D): C 175.479 175.479 177.039 -1.560 RESID 50 (D): CA 53.106 53.106 54.654 -1.548 RESID 50 (D): CB 39.654 39.654 38.989 0.665 RESID 50 (D): H 8.869 8.869 8.922 -0.053 RESID 51 (K): N 128.533 128.533 121.026 7.507 RESID 51 (K): HA 3.870 3.870 4.186 -0.316 RESID 51 (K): C 178.623 178.623 178.080 0.543 RESID 51 (K): CA 59.363 59.363 59.346 0.017 RESID 51 (K): CB 32.232 32.232 31.937 0.295 RESID 51 (K): H 7.997 7.997 7.962 0.035 RESID 52 (N): N 117.129 117.129 118.457 -1.328 RESID 52 (N): HA 4.441 4.441 4.479 -0.038 RESID 52 (N): C 178.325 178.325 177.597 0.728 RESID 52 (N): CA 56.257 56.257 56.348 -0.091 RESID 52 (N): CB 37.753 37.753 38.073 -0.320 RESID 52 (N): H 8.194 8.194 8.347 -0.153 RESID 53 (E): N 123.137 123.137 120.335 2.802 RESID 53 (E): HA 4.392 4.392 4.126 0.266 RESID 53 (E): C 178.437 178.437 178.315 0.122 RESID 53 (E): CA 57.385 57.385 59.059 -1.674 RESID 53 (E): CB 28.631 28.631 29.189 -0.558 RESID 53 (E): H 8.005 8.005 8.068 -0.063 RESID 54 (A): N 121.708 121.708 121.443 0.265 RESID 54 (A): HA 4.164 4.164 4.073 0.091 RESID 54 (A): C 179.080 179.080 179.680 -0.600 RESID 54 (A): CA 55.653 55.653 55.239 0.414 RESID 54 (A): CB 18.717 18.717 18.576 0.141 RESID 54 (A): H 8.428 8.428 8.364 0.064 RESID 55 (N): N 114.227 114.227 117.378 -3.151 RESID 55 (N): HA 4.483 4.483 4.681 -0.198 RESID 55 (N): C 177.637 177.637 177.484 0.153 RESID 55 (N): CA 55.932 55.932 56.252 -0.320 RESID 55 (N): CB 37.830 37.830 38.513 -0.683 RESID 55 (N): H 8.259 8.259 8.288 -0.029 RESID 56 (A): N 124.291 124.291 122.892 1.399 RESID 56 (A): HA 4.142 4.142 4.100 0.042 RESID 56 (A): C 180.223 180.223 179.742 0.481 RESID 56 (A): CA 55.383 55.383 55.054 0.329 RESID 56 (A): CB 17.921 17.921 18.329 -0.408 RESID 56 (A): H 7.923 7.923 7.710 0.213 RESID 57 (M): N 117.868 117.868 118.722 -0.854 RESID 57 (M): HA 4.149 4.149 4.049 0.100 RESID 57 (M): C 178.623 178.623 178.777 -0.154 RESID 57 (M): CA 59.273 59.273 59.687 -0.414 RESID 57 (M): CB 34.742 34.742 32.655 2.087 RESID 57 (M): H 7.947 7.947 8.430 -0.483 RESID 58 (V): N 118.931 118.931 118.114 0.817 RESID 58 (V): HA 3.387 3.387 3.577 -0.190 RESID 58 (V): C 177.265 177.265 177.902 -0.637 RESID 58 (V): CA 67.555 67.555 66.992 0.563 RESID 58 (V): CB 31.151 31.151 31.383 -0.232 RESID 58 (V): H 7.757 7.757 8.205 -0.448 RESID 59 (N): N 117.092 117.092 118.737 -1.645 RESID 59 (N): HA 4.215 4.215 4.429 -0.214 RESID 59 (N): C 178.139 178.139 177.301 0.838 RESID 59 (N): CA 56.197 56.197 56.729 -0.532 RESID 59 (N): CB 37.813 37.813 38.723 -0.910 RESID 59 (N): H 8.290 8.290 8.297 -0.007 RESID 60 (R): N 119.679 119.679 118.444 1.235 RESID 60 (R): HA 4.103 4.103 4.193 -0.090 RESID 60 (R): C 179.734 179.734 177.801 1.933 RESID 60 (R): CA 60.789 60.789 59.116 1.673 RESID 60 (R): CB 30.898 30.898 30.190 0.708 RESID 60 (R): H 7.739 7.739 8.296 -0.557 RESID 61 (L): N 119.644 119.644 117.228 2.416 RESID 61 (L): HA 3.842 3.842 4.404 -0.562 RESID 61 (L): C 177.786 177.786 178.439 -0.653 RESID 61 (L): CA 57.799 57.799 56.084 1.715 RESID 61 (L): CB 42.585 42.585 42.512 0.073 RESID 61 (L): H 8.027 8.027 7.950 0.077 RESID 62 (A): N 117.508 117.508 122.056 -4.548 RESID 62 (A): HA 3.775 3.775 4.124 -0.349 RESID 62 (A): C 175.981 175.981 179.053 -3.072 RESID 62 (A): CA 53.466 53.466 54.507 -1.041 RESID 62 (A): CB 17.557 17.557 19.028 -1.471 RESID 62 (A): H 7.817 7.817 8.168 -0.351 RESID 63 (N): N 114.803 114.803 116.353 -1.550 RESID 63 (N): HA 4.596 4.596 4.666 -0.070 RESID 63 (N): C 177.060 177.060 174.879 2.181 RESID 63 (N): CA 53.748 53.748 53.617 0.131 RESID 63 (N): CB 39.344 39.344 37.385 1.959 RESID 63 (N): H 7.384 7.384 8.268 -0.884 RESID 64 (I): N 119.980 119.980 119.140 0.840 RESID 64 (I): HA 2.389 2.389 3.942 -1.553 RESID 64 (I): C 173.581 173.581 175.384 -1.803 RESID 64 (I): CA 63.025 63.025 61.777 1.248 RESID 64 (I): CB 37.345 37.345 38.864 -1.519 RESID 64 (I): H 7.580 7.580 7.403 0.177 RESID 65 (D): HA 4.267 4.267 4.684 -0.417 RESID 65 (D): CA 56.260 56.260 53.975 2.285 RESID 65 (D): CB 43.035 43.035 44.779 -1.744 RESID 65 (D): H 5.020 5.020 7.582 -2.562 RESID 66 (G): N 113.164 113.164 109.887 3.277 RESID 66 (G): C 175.423 175.423 175.546 -0.123 RESID 66 (G): CA 48.067 48.067 46.104 1.963 RESID 66 (G): H 9.138 9.138 8.633 0.505 RESID 67 (K): N 120.670 120.670 122.491 -1.821 RESID 67 (K): HA 3.974 3.974 3.966 0.008 RESID 67 (K): C 180.391 180.391 177.617 2.774 RESID 67 (K): CA 59.498 59.498 59.171 0.327 RESID 67 (K): CB 31.691 31.691 32.191 -0.500 RESID 67 (K): H 9.108 9.108 8.596 0.512 RESID 68 (Y): N 116.278 116.278 114.953 1.325 RESID 68 (Y): HA 4.422 4.422 4.718 -0.296 RESID 68 (Y): C 178.288 178.288 176.580 1.708 RESID 68 (Y): CA 58.553 58.553 57.631 0.922 RESID 68 (Y): CB 38.083 38.083 38.382 -0.299 RESID 68 (Y): H 7.214 7.214 7.280 -0.066 RESID 69 (L): N 116.701 116.701 122.614 -5.913 RESID 69 (L): HA 3.806 3.806 3.658 0.148 RESID 69 (L): C 178.344 178.344 178.728 -0.384 RESID 69 (L): CA 58.003 58.003 58.325 -0.322 RESID 69 (L): CB 41.414 41.414 41.254 0.160 RESID 69 (L): H 7.111 7.111 6.949 0.162 RESID 70 (N): N 116.788 116.788 116.774 0.014 RESID 70 (N): HA 4.221 4.221 4.267 -0.046 RESID 70 (N): C 177.432 177.432 176.869 0.563 RESID 70 (N): CA 56.482 56.482 56.301 0.181 RESID 70 (N): CB 37.925 37.925 38.077 -0.152 RESID 70 (N): H 8.900 8.900 8.495 0.405 RESID 71 (A): N 121.526 121.526 122.700 -1.174 RESID 71 (A): HA 4.234 4.234 4.400 -0.166 RESID 71 (A): C 180.837 180.837 179.981 0.856 RESID 71 (A): CA 54.952 54.952 54.815 0.138 RESID 71 (A): CB 19.362 19.362 18.642 0.720 RESID 71 (A): H 7.214 7.214 7.632 -0.418 RESID 72 (L): N 120.223 120.223 118.768 1.455 RESID 72 (L): HA 3.786 3.786 3.903 -0.117 RESID 72 (L): C 178.474 178.474 178.881 -0.407 RESID 72 (L): CA 58.426 58.426 57.735 0.691 RESID 72 (L): CB 40.610 40.610 41.349 -0.739 RESID 72 (L): H 8.165 8.165 8.461 -0.296 RESID 73 (K): N 119.642 119.642 120.284 -0.642 RESID 73 (K): HA 4.067 4.067 3.904 0.163 RESID 73 (K): C 180.651 180.651 179.558 1.093 RESID 73 (K): CA 59.408 59.408 59.568 -0.160 RESID 73 (K): CB 32.025 32.025 32.119 -0.094 RESID 73 (K): H 7.828 7.828 8.109 -0.281 RESID 74 (Q): N 120.131 120.131 118.768 1.363 RESID 74 (Q): HA 3.999 3.999 4.130 -0.131 RESID 74 (Q): C 176.688 176.688 178.036 -1.348 RESID 74 (Q): CA 58.477 58.477 58.548 -0.071 RESID 74 (Q): CB 28.201 28.201 28.808 -0.608 RESID 74 (Q): H 8.422 8.422 8.440 -0.018 RESID 75 (N): N 114.522 114.522 115.025 -0.503 RESID 75 (N): HA 4.568 4.568 4.777 -0.209 RESID 75 (N): C 173.190 173.190 174.363 -1.173 RESID 75 (N): CA 54.040 54.040 53.676 0.364 RESID 75 (N): CB 39.974 39.974 38.799 1.175 RESID 75 (N): H 7.323 7.323 7.893 -0.570 RESID 76 (N): N 115.310 115.310 115.123 0.187 RESID 76 (N): HA 4.378 4.378 4.268 0.110 RESID 76 (N): C 173.469 173.469 174.168 -0.699 RESID 76 (N): CA 54.302 54.302 53.748 0.554 RESID 76 (N): CB 36.823 36.823 37.086 -0.263 RESID 76 (N): H 8.114 8.114 7.925 0.189 RESID 77 (L): N 120.098 120.098 121.022 -0.924 RESID 77 (L): HA 4.237 4.237 4.344 -0.107 RESID 77 (L): C 175.721 175.721 176.523 -0.802 RESID 77 (L): CA 55.099 55.099 54.331 0.768 RESID 77 (L): CB 42.045 42.045 41.054 0.991 RESID 77 (L): H 7.592 7.592 7.750 -0.158 RESID 78 (K): N 122.536 122.536 125.469 -2.933 RESID 78 (K): HA 5.144 5.144 4.445 0.699 RESID 78 (K): CA 52.881 52.881 56.603 -3.722 RESID 78 (K): CB 33.427 33.427 32.912 0.515 RESID 78 (K): H 8.044 8.044 8.015 0.029 RESID 79 (I): N 122.630 122.630 124.102 -1.472 RESID 79 (I): HA 4.228 4.228 4.552 -0.324 RESID 79 (I): C 174.139 174.139 174.991 -0.852 RESID 79 (I): CA 60.255 60.255 58.768 1.487 RESID 79 (I): CB 39.561 39.561 36.691 2.870 RESID 79 (I): H 8.163 8.163 8.695 -0.532 RESID 80 (K): N 127.357 127.357 128.882 -1.525 RESID 80 (K): HA 4.471 4.471 4.695 -0.224 RESID 80 (K): C 174.530 174.530 174.863 -0.333 RESID 80 (K): CA 55.821 55.821 54.935 0.886 RESID 80 (K): CB 33.978 33.978 33.681 0.297 RESID 80 (K): H 8.610 8.610 9.133 -0.523 RESID 81 (L): N 124.666 124.666 126.813 -2.147 RESID 81 (L): HA 5.037 5.037 5.025 0.012 RESID 81 (L): C 175.944 175.944 175.633 0.311 RESID 81 (L): CA 53.106 53.106 54.711 -1.605 RESID 81 (L): CB 41.533 41.533 42.531 -0.998 RESID 81 (L): H 8.209 8.209 8.568 -0.359 RESID 82 (L): N 120.621 120.621 117.741 2.880 RESID 82 (L): HA 4.715 4.715 4.818 -0.103 RESID 82 (L): C 177.786 177.786 175.722 2.064 RESID 82 (L): CA 53.241 53.241 54.425 -1.184 RESID 82 (L): CB 43.935 43.935 44.757 -0.822 RESID 82 (L): H 9.014 9.014 8.654 0.360 RESID 83 (S): N 115.904 115.904 115.555 0.349 RESID 83 (S): HA 4.679 4.679 4.563 0.116 RESID 83 (S): C 174.827 174.827 175.338 -0.511 RESID 83 (S): CA 57.899 57.899 58.289 -0.390 RESID 83 (S): CB 64.191 64.191 63.834 0.357 RESID 83 (S): H 9.197 9.197 8.653 0.544 RESID 84 (G): N 112.888 112.888 111.319 1.569 RESID 84 (G): C 171.888 171.888 173.597 -1.709 RESID 84 (G): CA 44.193 44.193 43.969 0.223 RESID 84 (G): H 7.442 7.442 7.990 -0.548 RESID 85 (K): N 115.351 115.351 119.510 -4.159 RESID 85 (K): HA 3.856 3.856 4.245 -0.389 RESID 85 (K): C 179.758 179.758 178.344 1.414 RESID 85 (K): CA 56.482 56.482 56.291 0.191 RESID 85 (K): CB 33.762 33.762 32.996 0.766 RESID 85 (K): H 8.114 8.114 8.262 -0.148 RESID 86 (L): N 124.335 124.335 124.278 0.057 RESID 86 (L): HA 3.626 3.626 4.174 -0.548 RESID 86 (L): C 177.488 177.488 177.939 -0.451 RESID 86 (L): CA 58.958 58.958 58.692 0.266 RESID 86 (L): CB 42.734 42.734 42.322 0.412 RESID 86 (L): H 9.287 9.287 9.170 0.117 RESID 87 (T): N 97.035 97.035 106.110 -9.075 RESID 87 (T): HA 3.598 3.598 4.430 -0.832 RESID 87 (T): C 173.748 173.748 175.003 -1.255 RESID 87 (T): CA 61.061 61.061 63.194 -2.133 RESID 87 (T): CB 67.683 67.683 67.940 -0.257 RESID 87 (T): H 6.446 6.446 8.198 -1.752 RESID 88 (D): N 117.919 117.919 120.411 -2.492 RESID 88 (D): HA 4.592 4.592 4.817 -0.225 RESID 88 (D): C 177.302 177.302 175.715 1.587 RESID 88 (D): CA 54.900 54.900 53.150 1.750 RESID 88 (D): CB 40.967 40.967 41.761 -0.794 RESID 88 (D): H 7.095 7.095 7.694 -0.599 RESID 89 (E): N 119.162 119.162 121.407 -2.245 RESID 89 (E): HA 4.219 4.219 4.436 -0.217 RESID 89 (E): C 177.823 177.823 177.881 -0.058 RESID 89 (E): CA 54.778 54.778 54.968 -0.190 RESID 89 (E): CB 30.067 30.067 30.180 -0.113 RESID 89 (E): H 7.323 7.323 8.061 -0.738 RESID 90 (K): N 124.490 124.490 124.168 0.322 RESID 90 (K): HA 3.852 3.852 3.982 -0.130 RESID 90 (K): C 178.958 178.958 177.616 1.342 RESID 90 (K): CA 59.858 59.858 59.539 0.319 RESID 90 (K): CB 32.052 32.052 32.246 -0.194 RESID 90 (K): H 8.730 8.730 8.758 -0.028 RESID 91 (E): N 117.474 117.474 117.212 0.262 RESID 91 (E): HA 3.956 3.956 4.156 -0.200 RESID 91 (E): C 176.018 176.018 177.012 -0.994 RESID 91 (E): CA 58.373 58.373 56.953 1.420 RESID 91 (E): CB 27.805 27.805 29.073 -1.268 RESID 91 (E): H 10.010 10.010 8.440 1.570 RESID 92 (Y): N 115.412 115.412 117.408 -1.996 RESID 92 (Y): HA 4.733 4.733 4.640 0.093 RESID 92 (Y): C 175.628 175.628 176.144 -0.516 RESID 92 (Y): CA 55.909 55.909 56.313 -0.404 RESID 92 (Y): CB 38.011 38.011 38.807 -0.796 RESID 92 (Y): H 7.211 7.211 7.581 -0.370 RESID 93 (A): N 124.948 124.948 124.471 0.477 RESID 93 (A): HA 4.146 4.146 4.141 0.005 RESID 93 (A): C 180.130 180.130 177.970 2.160 RESID 93 (A): CA 55.087 55.087 54.487 0.600 RESID 93 (A): CB 17.737 17.737 18.295 -0.558 RESID 93 (A): H 7.385 7.385 7.786 -0.401 RESID 94 (Y): N 115.280 115.280 114.189 1.091 RESID 94 (Y): HA 4.311 4.311 4.463 -0.152 RESID 94 (Y): C 175.628 175.628 176.082 -0.454 RESID 94 (Y): CA 58.639 58.639 57.463 1.176 RESID 94 (Y): CB 36.182 36.182 37.871 -1.689 RESID 94 (Y): H 8.109 8.109 7.919 0.190 RESID 95 (L): N 122.115 122.115 119.895 2.220 RESID 95 (L): HA 3.733 3.733 4.115 -0.382 RESID 95 (L): C 176.446 176.446 176.355 0.091 RESID 95 (L): CA 54.141 54.141 53.371 0.770 RESID 95 (L): CB 40.424 40.424 41.207 -0.783 RESID 95 (L): H 7.120 7.120 7.603 -0.483 RESID 96 (K): N 119.941 119.941 119.255 0.686 RESID 96 (K): HA 4.159 4.159 4.066 0.093 RESID 96 (K): C 178.995 178.995 177.669 1.326 RESID 96 (K): CA 58.352 58.352 59.487 -1.135 RESID 96 (K): CB 32.603 32.603 32.429 0.174 RESID 96 (K): H 7.409 7.409 8.009 -0.600 RESID 97 (G): N 115.022 115.022 104.191 10.831 RESID 97 (G): C 173.277 173.277 174.175 -0.898 RESID 97 (G): CA 46.001 46.001 44.457 1.544 RESID 97 (G): H 9.784 9.784 8.401 1.383 RESID 98 (V): N 122.882 122.882 120.418 2.464 RESID 98 (V): HA 4.021 4.021 4.043 -0.022 RESID 98 (V): C 174.697 174.697 175.675 -0.978 RESID 98 (V): CA 62.472 62.472 62.303 0.169 RESID 98 (V): CB 31.691 31.691 32.063 -0.372 RESID 98 (V): H 8.173 8.173 7.392 0.781 RESID 99 (V): N 130.243 130.243 128.018 2.225 RESID 99 (V): HA 4.237 4.237 4.734 -0.497 RESID 99 (V): C 174.640 174.640 174.977 -0.337 RESID 99 (V): CA 60.758 60.758 59.524 1.234 RESID 99 (V): CB 33.149 33.149 32.907 0.242 RESID 99 (V): H 8.826 8.826 8.382 0.444 RESID 100 (P): HA 4.113 4.113 4.548 -0.435 RESID 100 (P): CA 62.026 62.026 62.078 -0.052 RESID 100 (P): CB 31.150 31.150 31.937 -0.787 RESID 101 (K): N 123.142 123.142 121.611 1.531 RESID 101 (K): HA 4.182 4.182 4.050 0.132 RESID 101 (K): C 177.693 177.693 177.898 -0.205 RESID 101 (K): CA 57.832 57.832 57.631 0.201 RESID 101 (K): CB 31.511 31.511 31.842 -0.331 RESID 101 (K): H 8.346 8.346 8.554 -0.208 RESID 102 (G): N 115.377 115.377 114.199 1.178 RESID 102 (G): C 175.739 175.739 176.268 -0.529 RESID 102 (G): CA 45.333 45.333 45.591 -0.258 RESID 102 (G): H 9.344 9.344 8.663 0.681 RESID 103 (W): N 120.309 120.309 123.021 -2.712 RESID 103 (W): HA 4.750 4.750 4.692 0.058 RESID 103 (W): C 176.818 176.818 177.007 -0.189 RESID 103 (W): CA 55.694 55.694 56.506 -0.812 RESID 103 (W): CB 28.223 28.223 28.864 -0.641 RESID 103 (W): H 8.275 8.275 8.270 0.005 RESID 104 (E): N 125.509 125.509 120.554 4.955 RESID 104 (E): HA 4.050 4.050 4.070 -0.020 RESID 104 (E): C 178.008 178.008 179.218 -1.210 RESID 104 (E): CA 60.353 60.353 59.077 1.276 RESID 104 (E): CB 27.646 27.646 28.488 -0.842 RESID 104 (E): H 9.793 9.793 8.602 1.191 RESID 105 (G): CA 45.626 45.626 46.636 -1.010 RESID 106 (T): N 107.900 107.900 112.220 -4.320 RESID 106 (T): HA 4.286 4.286 4.488 -0.202 RESID 106 (T): C 176.297 176.297 175.157 1.140 RESID 106 (T): CA 62.841 62.841 60.811 2.030 RESID 106 (T): CB 71.647 71.647 69.855 1.792 RESID 106 (T): H 7.708 7.708 7.566 0.142 RESID 107 (G): N 110.957 110.957 111.817 -0.860 RESID 107 (G): C 173.451 173.451 174.499 -1.048 RESID 107 (G): CA 45.403 45.403 46.225 -0.822 RESID 107 (G): H 8.282 8.282 7.976 0.306 RESID 108 (K): N 120.663 120.663 119.769 0.894 RESID 108 (K): HA 4.495 4.495 4.353 0.142 RESID 108 (K): C 175.925 175.925 175.529 0.396 RESID 108 (K): CA 55.529 55.529 57.081 -1.552 RESID 108 (K): CB 34.895 34.895 34.139 0.756 RESID 108 (K): H 7.783 7.783 7.709 0.074 RESID 109 (T): N 109.589 109.589 112.025 -2.436 RESID 109 (T): HA 4.858 4.858 5.173 -0.315 RESID 109 (T): C 176.465 176.465 176.016 0.449 RESID 109 (T): CA 59.751 59.751 59.724 0.027 RESID 109 (T): CB 72.983 72.983 72.525 0.458 RESID 109 (T): H 8.642 8.642 8.128 0.514 RESID 110 (W): N 120.044 120.044 120.662 -0.618 RESID 110 (W): HA 4.049 4.049 4.451 -0.402 RESID 110 (W): C 177.135 177.135 177.949 -0.814 RESID 110 (W): CA 61.407 61.407 60.690 0.717 RESID 110 (W): CB 29.801 29.801 29.000 0.801 RESID 110 (W): H 9.185 9.185 9.137 0.048 RESID 111 (D): N 113.992 113.992 121.321 -7.329 RESID 111 (D): HA 4.307 4.307 4.369 -0.062 RESID 111 (D): CA 56.257 56.257 57.392 -1.135 RESID 111 (D): CB 40.952 40.952 40.612 0.340 RESID 111 (D): H 8.191 8.191 7.980 0.211 RESID 112 (D): N 115.237 115.237 118.453 -3.216 RESID 112 (D): HA 4.614 4.614 4.815 -0.201 RESID 112 (D): C 176.390 176.390 176.733 -0.343 RESID 112 (D): CA 54.288 54.288 53.947 0.341 RESID 112 (D): CB 42.945 42.945 41.892 1.053 RESID 112 (D): H 7.963 7.963 8.143 -0.180 RESID 113 (V): N 125.463 125.463 117.703 7.760 RESID 113 (V): HA 4.166 4.166 4.470 -0.304 RESID 113 (V): C 176.328 176.328 175.087 1.241 RESID 113 (V): CA 60.893 60.893 61.333 -0.440 RESID 113 (V): CB 32.475 32.475 32.416 0.059 RESID 113 (V): H 7.611 7.611 7.527 0.084 RESID 114 (P): HA 4.121 4.121 4.766 -0.645 RESID 114 (P): CA 63.780 63.780 63.772 0.008 RESID 114 (P): CB 31.635 31.635 32.298 -0.663 RESID 115 (G): N 104.190 104.190 104.868 -0.678 RESID 115 (G): CA 45.567 45.567 44.868 0.699 RESID 115 (G): H 6.802 6.802 7.507 -0.705 RESID 116 (L): N 121.637 121.637 115.105 6.532 RESID 116 (L): HA 4.485 4.485 5.108 -0.623 RESID 116 (L): CA 55.200 55.200 53.395 1.806 RESID 116 (L): CB 46.027 46.027 44.796 1.231 RESID 116 (L): H 8.846 8.846 8.974 -0.128 RESID 117 (G): N 111.343 111.343 105.895 5.448 RESID 117 (G): CA 44.916 44.916 44.328 0.588 RESID 117 (G): H 8.186 8.186 8.296 -0.110 RESID 118 (G): N 109.698 109.698 111.559 -1.861 RESID 118 (G): CA 46.111 46.111 45.658 0.453 RESID 118 (G): H 6.950 6.950 8.421 -1.471 RESID 119 (S): N 119.174 119.174 115.125 4.049 RESID 119 (S): CA 60.625 60.625 59.319 1.306 RESID 119 (S): CB 63.514 63.514 63.305 0.209 RESID 119 (S): H 8.707 8.707 8.635 0.072 RESID 120 (T): N 110.487 110.487 110.478 0.009 RESID 120 (T): HA 4.403 4.403 4.613 -0.210 RESID 120 (T): CA 60.078 60.078 60.855 -0.777 RESID 120 (T): CB 71.154 71.154 71.737 -0.584 RESID 120 (T): H 7.486 7.486 7.297 0.189 RESID 121 (V): N 119.656 119.656 114.799 4.857 RESID 121 (V): HA 4.902 4.902 5.042 -0.140 RESID 121 (V): CA 61.228 61.228 59.160 2.068 RESID 121 (V): CB 34.650 34.650 34.226 0.424 RESID 121 (V): H 8.019 8.019 8.456 -0.437 RESID 122 (A): N 130.711 130.711 128.580 2.131 RESID 122 (A): HA 5.415 5.415 5.475 -0.060 RESID 122 (A): CA 50.630 50.630 49.733 0.897 RESID 122 (A): CB 21.779 21.779 22.661 -0.882 RESID 122 (A): H 8.566 8.566 8.617 -0.051 RESID 123 (L): N 119.768 119.768 122.313 -2.545 RESID 123 (L): HA 4.789 4.789 4.916 -0.127 RESID 123 (L): C 175.144 175.144 175.104 0.040 RESID 123 (L): CA 53.241 53.241 53.709 -0.468 RESID 123 (L): CB 47.086 47.086 45.959 1.127 RESID 123 (L): H 8.614 8.614 9.007 -0.393 RESID 124 (R): N 122.522 122.522 124.850 -2.328 RESID 124 (R): HA 4.390 4.390 4.862 -0.472 RESID 124 (R): C 175.348 175.348 176.437 -1.089 RESID 124 (R): CA 57.587 57.587 53.743 3.844 RESID 124 (R): CB 31.515 31.515 30.652 0.863 RESID 124 (R): H 8.621 8.621 8.902 -0.281 RESID 125 (I): N 125.895 125.895 126.786 -0.891 RESID 125 (I): HA 4.010 4.010 3.915 0.095 RESID 125 (I): C 177.786 177.786 177.610 0.176 RESID 125 (I): CA 63.639 63.639 63.502 0.137 RESID 125 (I): CB 38.747 38.747 37.678 1.069 RESID 125 (I): H 8.600 8.600 8.348 0.252 RESID 126 (G): N 117.324 117.324 116.396 0.928 RESID 126 (G): C 176.688 176.688 176.267 0.421 RESID 126 (G): CA 45.499 45.499 46.767 -1.268 RESID 126 (G): H 8.772 8.772 9.039 -0.267 RESID 127 (F): N 121.787 121.787 122.273 -0.486 RESID 127 (F): HA 4.537 4.537 4.524 0.013 RESID 127 (F): C 174.065 174.065 177.052 -2.987 RESID 127 (F): CA 57.652 57.652 57.132 0.520 RESID 127 (F): CB 37.185 37.185 37.854 -0.669 RESID 127 (F): H 7.972 7.972 7.907 0.065 RESID 128 (S): N 114.842 114.842 114.885 -0.043 RESID 128 (S): HA 4.238 4.238 4.268 -0.030 RESID 128 (S): CA 64.779 64.779 60.637 4.142 RESID 128 (S): CB 63.417 63.417 62.790 0.627 RESID 128 (S): H 8.256 8.256 8.010 0.246 RESID 129 (N): N 116.238 116.238 120.293 -4.055 RESID 129 (N): HA 4.587 4.587 4.740 -0.153 RESID 129 (N): C 173.358 173.358 175.874 -2.516 RESID 129 (N): CA 53.376 53.376 53.311 0.065 RESID 129 (N): CB 38.534 38.534 39.999 -1.465 RESID 129 (N): H 8.390 8.390 7.852 0.538 RESID 130 (K): N 119.498 119.498 124.802 -5.304 RESID 130 (K): HA 3.653 3.653 4.354 -0.701 RESID 130 (K): C 177.507 177.507 176.393 1.114 RESID 130 (K): CA 58.823 58.823 57.753 1.070 RESID 130 (K): CB 33.582 33.582 31.085 2.497 RESID 130 (K): H 7.850 7.850 9.019 -1.169 RESID 131 (G): N 114.608 114.608 106.285 8.323 RESID 131 (G): C 175.721 175.721 174.404 1.317 RESID 131 (G): CA 44.498 44.498 45.356 -0.858 RESID 131 (G): H 7.986 7.986 8.098 -0.112 RESID 132 (K): N 123.722 123.722 123.137 0.585 RESID 132 (K): HA 4.585 4.585 4.120 0.465 RESID 132 (K): C 174.995 174.995 176.457 -1.462 RESID 132 (K): CA 53.241 53.241 54.612 -1.371 RESID 132 (K): CB 28.473 28.473 30.183 -1.710 RESID 132 (K): H 7.401 7.401 7.529 -0.128 RESID 133 (G): N 103.872 103.872 108.670 -4.798 RESID 133 (G): C 172.781 172.781 173.161 -0.380 RESID 133 (G): CA 45.445 45.445 45.678 -0.234 RESID 133 (G): H 7.515 7.515 8.263 -0.748 RESID 134 (H): N 113.790 113.790 114.049 -0.259 RESID 134 (H): HA 4.585 4.585 4.646 -0.061 RESID 134 (H): C 173.023 173.023 172.155 0.868 RESID 134 (H): CA 54.636 54.636 54.269 0.367 RESID 134 (H): CB 33.695 33.695 31.735 1.960 RESID 134 (H): H 7.259 7.259 7.187 0.072 RESID 135 (D): N 120.750 120.750 119.176 1.574 RESID 135 (D): HA 4.930 4.930 4.927 0.003 RESID 135 (D): CA 53.658 53.658 52.820 0.838 RESID 135 (D): CB 42.585 42.585 41.967 0.618 RESID 135 (D): H 8.878 8.878 8.321 0.557 RESID 136 (A): N 132.148 132.148 121.669 10.479 RESID 136 (A): HA 4.930 4.930 4.771 0.159 RESID 136 (A): CA 51.840 51.840 52.046 -0.206 RESID 136 (A): CB 21.141 21.141 19.238 1.903 RESID 136 (A): H 11.404 11.404 7.501 3.903 RESID 137 (I): N 119.097 119.097 118.213 0.884 RESID 137 (I): HA 3.954 3.954 4.015 -0.061 RESID 137 (I): CA 61.378 61.378 63.069 -1.691 RESID 137 (I): CB 37.922 37.922 38.269 -0.347 RESID 137 (I): H 10.832 10.832 8.190 2.642 RESID 138 (N): N 115.194 115.194 115.811 -0.617 RESID 138 (N): HA 4.804 4.804 4.979 -0.175 RESID 138 (N): C 173.990 173.990 174.697 -0.707 RESID 138 (N): CA 54.788 54.788 53.236 1.552 RESID 138 (N): CB 43.631 43.631 40.749 2.882 RESID 138 (N): H 6.590 6.590 7.614 -1.024 RESID 139 (L): N 129.081 129.081 126.018 3.063 RESID 139 (L): HA 3.429 3.429 4.314 -0.885 RESID 139 (L): CA 59.002 59.002 57.296 1.706 RESID 139 (L): CB 44.490 44.490 42.434 2.056 RESID 139 (L): H 9.463 9.463 8.305 1.158 RESID 140 (E): N 117.664 117.664 119.929 -2.265 RESID 140 (E): HA 4.048 4.048 3.927 0.121 RESID 140 (E): CA 58.727 58.727 60.201 -1.474 RESID 140 (E): CB 28.818 28.818 28.783 0.035 RESID 140 (E): H 10.083 10.083 8.552 1.531 RESID 141 (L): N 124.566 124.566 120.174 4.392 RESID 141 (L): HA 4.029 4.029 4.097 -0.068 RESID 141 (L): C 177.358 177.358 178.187 -0.829 RESID 141 (L): CA 59.178 59.178 57.316 1.862 RESID 141 (L): CB 42.310 42.310 42.007 0.303 RESID 141 (L): H 9.539 9.539 7.807 1.732 RESID 142 (H): N 116.369 116.369 119.875 -3.506 RESID 142 (H): HA 4.020 4.020 4.033 -0.013 RESID 142 (H): CA 59.686 59.686 60.232 -0.546 RESID 142 (H): CB 28.870 28.870 29.802 -0.932 RESID 142 (H): H 7.484 7.484 7.756 -0.272 RESID 143 (E): N 113.398 113.398 117.160 -3.762 RESID 143 (E): HA 4.455 4.455 3.717 0.738 RESID 143 (E): CA 58.471 58.471 58.562 -0.090 RESID 143 (E): CB 28.903 28.903 28.924 -0.021 RESID 143 (E): H 9.064 9.064 8.325 0.739 RESID 144 (T): N 115.773 115.773 117.168 -1.395 RESID 144 (T): HA 3.717 3.717 3.936 -0.219 RESID 144 (T): CA 68.006 68.006 66.594 1.412 RESID 144 (T): CB 66.676 66.676 68.342 -1.666 RESID 144 (T): H 7.902 7.902 8.064 -0.162 RESID 145 (A): N 124.280 124.280 123.277 1.003 RESID 145 (A): HA 2.887 2.887 3.653 -0.766 RESID 145 (A): C 179.572 179.572 179.411 0.161 RESID 145 (A): CA 55.402 55.402 54.553 0.849 RESID 145 (A): CB 19.833 19.833 17.813 2.020 RESID 145 (A): H 7.686 7.686 8.007 -0.321 RESID 146 (H): N 113.103 113.103 116.957 -3.854 RESID 146 (H): HA 4.597 4.597 3.963 0.634 RESID 146 (H): CA 58.239 58.239 57.081 1.158 RESID 146 (H): CB 28.597 28.597 28.515 0.082 RESID 146 (H): H 7.046 7.046 7.761 -0.715 RESID 147 (A): N 122.065 122.065 122.188 -0.123 RESID 147 (A): HA 4.623 4.623 4.026 0.597 RESID 147 (A): CA 54.435 54.435 54.980 -0.545 RESID 147 (A): CB 18.252 18.252 18.204 0.048 RESID 147 (A): H 7.078 7.078 7.284 -0.206 RESID 148 (I): N 119.522 119.522 119.333 0.189 RESID 148 (I): HA 3.223 3.223 3.432 -0.209 RESID 148 (I): CA 65.890 65.890 65.718 0.173 RESID 148 (I): CB 37.750 37.750 37.324 0.426 RESID 148 (I): H 8.048 8.048 7.910 0.138 RESID 149 (D): N 118.490 118.490 119.516 -1.026 RESID 149 (D): HA 3.791 3.791 4.012 -0.221 RESID 149 (D): C 176.744 176.744 178.470 -1.726 RESID 149 (D): CA 56.707 56.707 57.336 -0.629 RESID 149 (D): CB 41.799 41.799 40.681 1.118 RESID 149 (D): H 8.608 8.608 8.088 0.520 RESID 150 (H): N 112.270 112.270 117.426 -5.156 RESID 150 (H): HA 4.511 4.511 4.382 0.129 RESID 150 (H): C 175.981 175.981 178.091 -2.110 RESID 150 (H): CA 58.672 58.672 58.247 0.425 RESID 150 (H): CB 30.069 30.069 30.551 -0.482 RESID 150 (H): H 7.653 7.653 8.089 -0.436 RESID 151 (I): N 115.565 115.565 118.244 -2.679 RESID 151 (I): HA 3.574 3.574 3.977 -0.403 RESID 151 (I): C 176.762 176.762 177.004 -0.242 RESID 151 (I): CA 62.559 62.559 63.891 -1.332 RESID 151 (I): CB 37.993 37.993 38.494 -0.501 RESID 151 (I): H 8.705 8.705 7.916 0.789 RESID 152 (V): N 117.023 117.023 118.195 -1.172 RESID 152 (V): HA 3.839 3.839 3.859 -0.020 RESID 152 (V): C 177.153 177.153 177.159 -0.006 RESID 152 (V): CA 64.449 64.449 65.052 -0.603 RESID 152 (V): CB 31.923 31.923 32.240 -0.317 RESID 152 (V): H 7.289 7.289 7.820 -0.531 RESID 153 (L): N 115.156 115.156 118.488 -3.332 RESID 153 (L): HA 4.458 4.458 4.384 0.074 RESID 153 (L): C 176.502 176.502 176.278 0.224 RESID 153 (L): CA 53.239 53.239 54.902 -1.663 RESID 153 (L): CB 41.684 41.684 42.129 -0.445 RESID 153 (L): H 7.547 7.547 8.127 -0.580 RESID 154 (N): N 114.633 114.633 114.752 -0.119 RESID 154 (N): HA 4.133 4.133 4.427 -0.294 RESID 154 (N): C 174.046 174.046 173.938 0.108 RESID 154 (N): CA 54.198 54.198 53.745 0.453 RESID 154 (N): CB 38.025 38.025 36.787 1.238 RESID 154 (N): H 7.167 7.167 7.751 -0.584 RESID 155 (D): N 114.010 114.010 114.540 -0.530 RESID 155 (D): HA 3.836 3.836 4.414 -0.578 RESID 155 (D): C 177.153 177.153 176.820 0.333 RESID 155 (D): CA 54.958 54.958 54.878 0.080 RESID 155 (D): CB 38.364 38.364 40.385 -2.021 RESID 155 (D): H 9.049 9.049 8.607 0.442 RESID 156 (I): N 123.991 123.991 120.473 3.518 RESID 156 (I): HA 4.054 4.054 3.670 0.384 RESID 156 (I): C 178.009 178.009 176.352 1.657 RESID 156 (I): CA 63.549 63.549 63.077 0.472 RESID 156 (I): CB 37.559 37.559 37.599 -0.040 RESID 156 (I): H 6.459 6.459 7.651 -1.192 RESID 157 (S): N 122.663 122.663 115.113 7.550 RESID 157 (S): HA 3.319 3.319 3.276 0.043 RESID 157 (S): C 177.153 177.153 175.126 2.027 RESID 157 (S): CA 60.308 60.308 60.446 -0.138 RESID 157 (S): CB 60.800 60.800 62.310 -1.510 RESID 157 (S): H 9.063 9.063 8.115 0.948 RESID 158 (K): N 116.410 116.410 118.881 -2.471 RESID 158 (K): HA 4.377 4.377 4.199 0.178 RESID 158 (K): C 177.153 177.153 177.407 -0.254 RESID 158 (K): CA 55.177 55.177 56.829 -1.652 RESID 158 (K): CB 32.322 32.322 32.191 0.130 RESID 158 (K): H 7.272 7.272 7.225 0.047 RESID 159 (S): N 116.638 116.638 116.102 0.536 RESID 159 (S): HA 4.349 4.349 4.420 -0.071 RESID 159 (S): C 174.921 174.921 175.453 -0.532 RESID 159 (S): CA 58.340 58.340 57.078 1.262 RESID 159 (S): CB 65.902 65.902 63.985 1.917 RESID 159 (S): H 7.961 7.961 7.928 0.033 RESID 160 (A): N 125.438 125.438 130.668 -5.230 RESID 160 (A): HA 4.051 4.051 4.030 0.021 RESID 160 (A): CA 55.490 55.490 55.191 0.299 RESID 160 (A): CB 17.891 17.891 18.715 -0.824 RESID 160 (A): H 9.104 9.104 9.071 0.033 RESID 161 (Q): N 115.908 115.908 117.594 -1.686 RESID 161 (Q): HA 4.068 4.068 4.107 -0.039 RESID 161 (Q): C 178.493 178.493 178.489 0.004 RESID 161 (Q): CA 59.003 59.003 58.218 0.785 RESID 161 (Q): CB 27.982 27.982 28.454 -0.472 RESID 161 (Q): H 8.868 8.868 8.430 0.438 RESID 162 (F): N 119.341 119.341 121.885 -2.544 RESID 162 (F): HA 3.822 3.822 4.132 -0.310 RESID 162 (F): C 176.967 176.967 176.822 0.145 RESID 162 (F): CA 61.534 61.534 60.076 1.458 RESID 162 (F): CB 39.104 39.104 39.411 -0.307 RESID 162 (F): H 7.836 7.836 7.853 -0.017 RESID 163 (K): N 119.558 119.558 120.995 -1.437 RESID 163 (K): HA 3.808 3.808 3.999 -0.191 RESID 163 (K): C 178.958 178.958 178.895 0.063 RESID 163 (K): CA 60.893 60.893 60.112 0.781 RESID 163 (K): CB 31.421 31.421 32.429 -1.008 RESID 163 (K): H 8.566 8.566 8.099 0.467 RESID 164 (Q): N 116.718 116.718 118.101 -1.383 RESID 164 (Q): HA 4.040 4.040 4.027 0.013 RESID 164 (Q): C 178.344 178.344 178.641 -0.297 RESID 164 (Q): CA 58.396 58.396 59.238 -0.842 RESID 164 (Q): CB 28.451 28.451 28.579 -0.128 RESID 164 (Q): H 7.521 7.521 8.124 -0.603 RESID 165 (I): N 121.324 121.324 119.102 2.222 RESID 165 (I): HA 3.343 3.343 3.718 -0.375 RESID 165 (I): C 177.730 177.730 177.647 0.083 RESID 165 (I): CA 65.350 65.350 64.190 1.160 RESID 165 (I): CB 38.083 38.083 37.461 0.622 RESID 165 (I): H 6.880 6.880 7.184 -0.304 RESID 166 (F): N 121.586 121.586 121.405 0.181 RESID 166 (F): HA 3.449 3.449 3.793 -0.344 RESID 166 (F): C 177.228 177.228 176.902 0.326 RESID 166 (F): CA 59.661 59.661 61.150 -1.489 RESID 166 (F): CB 38.731 38.731 39.088 -0.357 RESID 166 (F): H 8.541 8.541 8.241 0.300 RESID 167 (A): N 121.948 121.948 121.023 0.925 RESID 167 (A): HA 3.555 3.555 3.941 -0.386 RESID 167 (A): C 178.623 178.623 178.693 -0.070 RESID 167 (A): CA 54.428 54.428 54.259 0.169 RESID 167 (A): CB 17.959 17.959 18.291 -0.333 RESID 167 (A): H 8.171 8.171 8.390 -0.219 RESID 168 (K): N 115.207 115.207 117.332 -2.125 RESID 168 (K): HA 4.202 4.202 4.057 0.145 RESID 168 (K): C 178.697 178.697 177.631 1.066 RESID 168 (K): CA 57.524 57.524 58.550 -1.026 RESID 168 (K): CB 34.032 34.032 32.996 1.036 RESID 168 (K): H 6.942 6.942 7.849 -0.907 RESID 169 (E): N 116.644 116.644 114.207 2.437 RESID 169 (E): HA 4.277 4.277 4.342 -0.065 RESID 169 (E): C 176.632 176.632 177.014 -0.382 RESID 169 (E): CA 57.501 57.501 56.373 1.129 RESID 169 (E): CB 31.061 31.061 30.778 0.283 RESID 169 (E): H 8.353 8.353 7.974 0.379 RESID 170 (G): N 105.844 105.844 109.727 -3.883 RESID 170 (G): C 172.799 172.799 173.585 -0.786 RESID 170 (G): CA 45.537 45.537 46.207 -0.670 RESID 170 (G): H 7.613 7.613 8.127 -0.514 RESID 171 (R): N 114.317 114.317 114.391 -0.074 RESID 171 (R): HA 4.273 4.273 4.236 0.037 RESID 171 (R): C 179.293 179.293 176.604 2.689 RESID 171 (R): CA 55.987 55.987 55.265 0.722 RESID 171 (R): CB 29.044 29.044 30.383 -1.339 RESID 171 (R): H 7.376 7.376 7.879 -0.503 RESID 172 (S): N 116.379 116.379 117.197 -0.818 RESID 172 (S): HA 4.238 4.238 4.297 -0.059 RESID 172 (S): C 173.506 173.506 175.887 -2.381 RESID 172 (S): CA 60.784 60.784 60.935 -0.151 RESID 172 (S): CB 64.029 64.029 62.640 1.389 RESID 172 (S): H 8.010 8.010 8.302 -0.292 RESID 173 (L): N 121.770 121.770 115.648 6.122 RESID 173 (L): HA 4.437 4.437 4.450 -0.013 RESID 173 (L): C 177.135 177.135 176.516 0.619 RESID 173 (L): CA 53.196 53.196 54.864 -1.668 RESID 173 (L): CB 42.945 42.945 41.874 1.071 RESID 173 (L): H 9.088 9.088 7.674 1.414 RESID 174 (G): N 107.190 107.190 107.607 -0.417 RESID 174 (G): C 172.948 172.948 173.620 -0.672 RESID 174 (G): CA 44.128 44.128 44.443 -0.315 RESID 174 (G): H 7.469 7.469 7.856 -0.387 RESID 175 (N): N 118.367 118.367 117.076 1.291 RESID 175 (N): HA 4.470 4.470 4.472 -0.002 RESID 175 (N): CA 52.746 52.746 54.085 -1.339 RESID 175 (N): CB 37.257 37.257 37.732 -0.475 RESID 175 (N): H 8.703 8.703 8.685 0.018 RESID 176 (V): N 112.568 112.568 113.742 -1.174 RESID 176 (V): HA 3.465 3.465 3.875 -0.410 RESID 176 (V): C 177.265 177.265 176.666 0.599 RESID 176 (V): CA 66.565 66.565 64.644 1.921 RESID 176 (V): CB 31.630 31.630 31.683 -0.053 RESID 176 (V): H 8.228 8.228 8.312 -0.084 RESID 177 (N): N 117.588 117.588 117.240 0.348 RESID 177 (N): HA 4.678 4.678 4.601 0.077 RESID 177 (N): C 173.190 173.190 175.788 -2.598 RESID 177 (N): CA 53.826 53.826 55.311 -1.485 RESID 177 (N): CB 37.790 37.790 38.325 -0.535 RESID 177 (N): H 8.642 8.642 8.061 0.581 RESID 178 (Y): N 119.568 119.568 121.595 -2.027 RESID 178 (Y): HA 4.914 4.914 4.534 0.380 RESID 178 (Y): CA 59.609 59.609 61.260 -1.651 RESID 178 (Y): CB 41.395 41.395 39.777 1.618 RESID 178 (Y): H 8.018 8.018 8.062 -0.044 RESID 179 (L): N 118.867 118.867 116.977 1.890 RESID 179 (L): HA 4.116 4.116 4.437 -0.321 RESID 179 (L): CA 57.857 57.857 56.590 1.267 RESID 179 (L): CB 41.804 41.804 41.777 0.027 RESID 179 (L): H 8.437 8.437 8.386 0.051 RESID 180 (G): N 93.079 93.079 105.098 -12.019 RESID 180 (G): CA 45.666 45.666 45.944 -0.278 RESID 180 (G): H 6.538 6.538 7.991 -1.453 RESID 181 (V): N 116.071 116.071 118.845 -2.774 RESID 181 (V): HA 4.071 4.071 4.006 0.065 RESID 181 (V): C 175.014 175.014 175.012 0.002 RESID 181 (V): CA 62.661 62.661 63.184 -0.523 RESID 181 (V): CB 34.392 34.392 33.315 1.077 RESID 181 (V): H 6.878 6.878 7.408 -0.530 RESID 182 (Y): N 120.167 120.167 117.091 3.076 RESID 182 (Y): HA 5.113 5.113 4.957 0.156 RESID 182 (Y): C 173.916 173.916 173.686 0.230 RESID 182 (Y): CA 54.006 54.006 54.941 -0.936 RESID 182 (Y): CB 38.983 38.983 38.964 0.019 RESID 182 (Y): H 7.172 7.172 7.629 -0.457 RESID 183 (P): HA 3.543 3.543 4.674 -1.131 RESID 183 (P): CA 65.350 65.350 64.550 0.800 RESID 183 (P): CB 30.310 30.310 32.429 -2.119 RESID 184 (E): N 117.726 117.726 118.445 -0.719 RESID 184 (E): HA 4.168 4.168 4.038 0.130 RESID 184 (E): C 180.893 180.893 178.549 2.344 RESID 184 (E): CA 59.139 59.139 59.557 -0.418 RESID 184 (E): CB 27.376 27.376 27.731 -0.355 RESID 184 (E): H 10.713 10.713 8.970 1.744 RESID 185 (E): N 120.258 120.258 119.949 0.309 RESID 185 (E): HA 4.636 4.636 4.377 0.259 RESID 185 (E): CA 57.698 57.698 59.039 -1.341 RESID 185 (E): CB 28.284 28.284 29.522 -1.238 RESID 185 (E): H 7.568 7.568 7.661 -0.093 RESID 186 (F): N 120.489 120.489 121.911 -1.422 RESID 186 (F): HA 4.425 4.425 4.338 0.087 RESID 186 (F): C 178.754 178.754 177.383 1.371 RESID 186 (F): CA 62.837 62.837 59.958 2.879 RESID 186 (F): CB 39.254 39.254 39.013 0.241 RESID 186 (F): H 8.083 8.083 7.804 0.279 RESID 187 (F): N 119.450 119.450 121.768 -2.318 RESID 187 (F): HA 3.517 3.517 4.079 -0.562 RESID 187 (F): C 175.051 175.051 176.972 -1.921 RESID 187 (F): CA 62.817 62.817 61.214 1.603 RESID 187 (F): CB 39.434 39.434 38.810 0.624 RESID 187 (F): H 9.290 9.290 8.940 0.350 RESID 188 (A): N 120.314 120.314 121.147 -0.833 RESID 188 (A): HA 3.347 3.347 3.689 -0.342 RESID 188 (A): C 178.270 178.270 179.520 -1.250 RESID 188 (A): CA 54.429 54.429 55.115 -0.686 RESID 188 (A): CB 15.422 15.422 18.014 -2.592 RESID 188 (A): H 7.053 7.053 8.229 -1.176 RESID 189 (E): N 117.628 117.628 119.392 -1.764 RESID 189 (E): HA 4.627 4.627 4.247 0.380 RESID 189 (E): C 179.311 179.311 178.854 0.457 RESID 189 (E): CA 58.192 58.192 59.384 -1.192 RESID 189 (E): CB 30.877 30.877 29.730 1.147 RESID 189 (E): H 8.455 8.455 8.587 -0.132 RESID 190 (S): N 116.773 116.773 116.212 0.561 RESID 190 (S): HA 3.719 3.719 4.210 -0.491 RESID 190 (S): C 175.377 175.377 176.465 -1.088 RESID 190 (S): CA 63.539 63.539 62.223 1.316 RESID 190 (S): CB 61.831 61.831 62.905 -1.074 RESID 190 (S): H 8.292 8.292 8.285 0.007 RESID 191 (F): N 123.881 123.881 123.724 0.157 RESID 191 (F): HA 3.490 3.490 4.108 -0.618 RESID 191 (F): C 176.871 176.871 176.441 0.430 RESID 191 (F): CA 61.614 61.614 61.612 0.002 RESID 191 (F): CB 39.331 39.331 38.685 0.646 RESID 191 (F): H 8.204 8.204 8.525 -0.321 RESID 192 (A): N 119.956 119.956 122.150 -2.194 RESID 192 (A): HA 4.044 4.044 4.127 -0.083 RESID 192 (A): C 178.902 178.902 179.560 -0.658 RESID 192 (A): CA 55.939 55.939 55.348 0.591 RESID 192 (A): CB 17.827 17.827 17.997 -0.170 RESID 192 (A): H 7.940 7.940 8.340 -0.400 RESID 193 (Y): N 116.693 116.693 118.902 -2.209 RESID 193 (Y): HA 3.742 3.742 4.174 -0.432 RESID 193 (Y): C 178.863 178.863 178.059 0.804 RESID 193 (Y): CA 61.974 61.974 61.946 0.028 RESID 193 (Y): CB 39.254 39.254 38.066 1.188 RESID 193 (Y): H 8.768 8.768 8.660 0.108 RESID 194 (Y): N 118.118 118.118 119.309 -1.191 RESID 194 (Y): HA 3.456 3.456 4.042 -0.586 RESID 194 (Y): C 177.842 177.842 176.379 1.463 RESID 194 (Y): CA 61.927 61.927 61.455 0.472 RESID 194 (Y): CB 38.190 38.190 38.510 -0.320 RESID 194 (Y): H 8.578 8.578 8.124 0.454 RESID 195 (Y): N 110.741 110.741 114.715 -3.974 RESID 195 (Y): HA 4.285 4.285 4.310 -0.025 RESID 195 (Y): C 176.558 176.558 177.333 -0.775 RESID 195 (Y): CA 60.578 60.578 60.473 0.105 RESID 195 (Y): CB 40.563 40.563 39.226 1.337 RESID 195 (Y): H 7.407 7.407 7.806 -0.399 RESID 196 (L): N 123.204 123.204 119.397 3.807 RESID 196 (L): HA 3.936 3.936 4.164 -0.228 RESID 196 (L): C 175.572 175.572 176.846 -1.274 RESID 196 (L): CA 60.628 60.628 56.818 3.810 RESID 196 (L): CB 39.074 39.074 42.894 -3.820 RESID 196 (L): H 8.020 8.020 8.378 -0.358 RESID 197 (N): N 108.934 108.934 113.259 -4.325 RESID 197 (N): HA 4.531 4.531 4.945 -0.414 RESID 197 (N): C 174.400 174.400 174.125 0.275 RESID 197 (N): CA 52.724 52.724 52.111 0.613 RESID 197 (N): CB 38.972 38.972 40.434 -1.462 RESID 197 (N): H 7.504 7.504 7.686 -0.182 RESID 198 (Q): N 115.806 115.806 120.534 -4.728 RESID 198 (Q): HA 4.762 4.762 3.981 0.781 RESID 198 (Q): C 177.953 177.953 177.424 0.529 RESID 198 (Q): CA 58.778 58.778 59.577 -0.799 RESID 198 (Q): CB 28.809 28.809 28.442 0.367 RESID 198 (Q): H 8.529 8.529 8.909 -0.380 RESID 199 (D): N 121.708 121.708 117.937 3.771 RESID 199 (D): HA 4.433 4.433 4.416 0.017 RESID 199 (D): C 179.572 179.572 177.751 1.821 RESID 199 (D): CA 57.520 57.520 58.245 -0.725 RESID 199 (D): CB 40.797 40.797 39.800 0.997 RESID 199 (D): H 8.224 8.224 8.638 -0.414 RESID 200 (T): N 115.219 115.219 111.536 3.683 RESID 200 (T): HA 3.934 3.934 3.819 0.115 RESID 200 (T): CA 65.926 65.926 65.638 0.288 RESID 200 (T): CB 69.726 69.726 67.963 1.763 RESID 200 (T): H 8.976 8.976 7.893 1.083 RESID 201 (N): N 124.674 124.674 120.968 3.706 RESID 201 (N): HA 4.007 4.007 4.463 -0.456 RESID 201 (N): C 176.632 176.632 177.130 -0.498 RESID 201 (N): CA 59.048 59.048 57.203 1.845 RESID 201 (N): CB 39.794 39.794 38.495 1.299 RESID 201 (N): H 8.195 8.195 8.246 -0.051 RESID 202 (S): N 113.621 113.621 116.890 -3.269 RESID 202 (S): HA 4.007 4.007 4.130 -0.123 RESID 202 (S): C 177.153 177.153 176.145 1.008 RESID 202 (S): CA 61.671 61.671 61.730 -0.059 RESID 202 (S): CB 62.751 62.751 63.200 -0.449 RESID 202 (S): H 8.104 8.104 8.350 -0.246 RESID 203 (K): N 123.785 123.785 123.068 0.717 RESID 203 (K): HA 4.076 4.076 4.067 0.009 RESID 203 (K): C 178.754 178.754 178.358 0.396 RESID 203 (K): CA 59.060 59.060 59.605 -0.545 RESID 203 (K): CB 31.962 31.962 32.407 -0.445 RESID 203 (K): H 8.168 8.168 8.410 -0.242 RESID 204 (L): N 120.459 120.459 120.794 -0.335 RESID 204 (L): HA 3.857 3.857 4.349 -0.492 RESID 204 (L): C 176.934 176.934 178.627 -1.693 RESID 204 (L): CA 58.546 58.546 58.360 0.186 RESID 204 (L): CB 41.573 41.573 41.539 0.034 RESID 204 (L): H 8.355 8.355 8.438 -0.083 RESID 205 (K): N 117.936 117.936 120.077 -2.141 RESID 205 (K): HA 3.054 3.054 4.048 -0.994 RESID 205 (K): C 177.376 177.376 178.824 -1.448 RESID 205 (K): CA 59.609 59.609 59.323 0.286 RESID 205 (K): CB 32.115 32.115 32.035 0.080 RESID 205 (K): H 7.679 7.679 8.440 -0.761 RESID 206 (S): N 108.602 108.602 114.011 -5.409 RESID 206 (S): HA 4.119 4.119 4.354 -0.235 RESID 206 (S): C 175.683 175.683 175.977 -0.294 RESID 206 (S): CA 60.173 60.173 60.906 -0.733 RESID 206 (S): CB 63.504 63.504 63.538 -0.034 RESID 206 (S): H 7.323 7.323 7.859 -0.536 RESID 207 (A): N 121.983 121.983 122.385 -0.402 RESID 207 (A): HA 4.297 4.297 4.310 -0.013 RESID 207 (A): C 178.381 178.381 176.443 1.938 RESID 207 (A): CA 54.467 54.467 53.956 0.511 RESID 207 (A): CB 20.438 20.438 20.215 0.223 RESID 207 (A): H 8.249 8.249 8.483 -0.234 RESID 208 (C): N 113.484 113.484 115.238 -1.754 RESID 208 (C): HA 4.547 4.547 5.420 -0.873 RESID 208 (C): C 171.088 171.088 173.293 -2.205 RESID 208 (C): CA 55.009 55.009 55.731 -0.722 RESID 208 (C): CB 28.901 28.901 27.546 1.355 RESID 208 (C): H 8.628 8.628 8.393 0.235 RESID 209 (P): HA 4.338 4.338 4.492 -0.154 RESID 209 (P): CA 65.618 65.618 65.513 0.105 RESID 209 (P): CB 32.028 32.028 32.188 -0.160 RESID 210 (Q): N 122.597 122.597 117.213 5.384 RESID 210 (Q): HA 4.242 4.242 4.219 0.023 RESID 210 (Q): C 180.502 180.502 178.339 2.163 RESID 210 (Q): CA 59.678 59.678 59.210 0.468 RESID 210 (Q): CB 28.811 28.811 27.447 1.364 RESID 210 (Q): H 11.292 11.292 8.952 2.340 RESID 211 (T): N 125.894 125.894 117.950 7.944 RESID 211 (T): HA 3.715 3.715 4.254 -0.539 RESID 211 (T): CA 68.906 68.906 66.971 1.935 RESID 211 (T): CB 68.001 68.001 68.434 -0.433 RESID 211 (T): H 10.185 10.185 7.538 2.647 RESID 212 (Y): N 122.353 122.353 122.811 -0.458 RESID 212 (Y): HA 3.725 3.725 4.395 -0.670 RESID 212 (Y): C 177.135 177.135 177.359 -0.224 RESID 212 (Y): CA 63.414 63.414 61.962 1.452 RESID 212 (Y): CB 39.344 39.344 38.601 0.743 RESID 212 (Y): H 9.081 9.081 8.379 0.702 RESID 213 (S): N 112.623 112.623 113.699 -1.076 RESID 213 (S): HA 4.318 4.318 4.404 -0.086 RESID 213 (S): C 176.260 176.260 175.924 0.336 RESID 213 (S): CA 61.818 61.818 60.398 1.421 RESID 213 (S): CB 62.752 62.752 63.020 -0.268 RESID 213 (S): H 8.164 8.164 8.123 0.041 RESID 214 (F): N 123.428 123.428 122.511 0.917 RESID 214 (F): HA 4.194 4.194 4.415 -0.221 RESID 214 (F): C 178.195 178.195 176.671 1.524 RESID 214 (F): CA 61.576 61.576 61.171 0.405 RESID 214 (F): CB 39.614 39.614 39.691 -0.077 RESID 214 (F): H 8.374 8.374 7.999 0.375 RESID 215 (L): N 119.958 119.958 119.170 0.788 RESID 215 (L): HA 3.683 3.683 3.657 0.026 RESID 215 (L): C 179.981 179.981 178.586 1.395 RESID 215 (L): CA 57.697 57.697 57.672 0.025 RESID 215 (L): CB 40.784 40.784 41.442 -0.658 RESID 215 (L): H 8.444 8.444 8.760 -0.316 RESID 216 (Q): N 121.480 121.480 117.925 3.555 RESID 216 (Q): HA 3.771 3.771 3.872 -0.101 RESID 216 (Q): C 179.051 179.051 177.087 1.964 RESID 216 (Q): CA 59.225 59.225 58.341 0.884 RESID 216 (Q): CB 29.684 29.684 27.788 1.896 RESID 216 (Q): H 8.502 8.502 8.495 0.007 RESID 217 (N): N 116.472 116.472 116.163 0.309 RESID 217 (N): HA 4.327 4.327 4.578 -0.251 RESID 217 (N): C 177.562 177.562 176.457 1.105 RESID 217 (N): CA 55.639 55.639 54.636 1.003 RESID 217 (N): CB 38.444 38.444 38.771 -0.327 RESID 217 (N): H 8.044 8.044 7.606 0.438 RESID 218 (L): N 121.399 121.399 120.914 0.485 RESID 218 (L): HA 3.842 3.842 4.244 -0.402 RESID 218 (L): C 177.414 177.414 177.735 -0.321 RESID 218 (L): CA 56.948 56.948 56.264 0.684 RESID 218 (L): CB 42.894 42.894 42.489 0.405 RESID 218 (L): H 7.589 7.589 7.253 0.336 RESID 219 (A): N 117.806 117.806 119.030 -1.224 RESID 219 (A): HA 3.891 3.891 4.402 -0.511 RESID 219 (A): C 176.409 176.409 176.669 -0.260 RESID 219 (A): CA 52.398 52.398 51.545 0.853 RESID 219 (A): CB 18.638 18.638 18.500 0.138 RESID 219 (A): H 6.789 6.789 7.924 -1.135 N HA C CA CB H RESID 30 (T): -1.516 0.028 -0.163 -2.888 0.813 -0.000 RESID 31 (I): -0.510 0.089 -0.261 -0.745 -0.351 0.490 RESID 32 (Q): 1.346 0.011 -0.345 -0.600 -0.188 -0.124 RESID 33 (Q): 0.245 0.070 0.040 0.114 -0.520 0.361 RESID 34 (N): 0.507 -0.094 0.737 -0.366 -1.088 -0.081 RESID 35 (K): 0.982 -0.200 0.893 1.116 -0.826 0.245 RESID 36 (D): 3.156 -0.032 1.653 0.256 -0.980 0.299 RESID 37 (T): 5.648 -0.477 0.318 1.198 -1.231 0.545 RESID 38 (L): -1.974 -0.106 0.479 0.586 0.000 0.440 RESID 39 (S): 2.161 0.285 -0.095 0.198 -0.402 0.123 RESID 40 (Q): 1.945 0.128 -1.126 -1.683 -0.018 -0.272 RESID 41 (I): 6.569 -0.183 -0.750 1.846 1.035 -0.098 RESID 42 (V): -2.228 -0.053 0.536 0.793 -1.651 0.027 RESID 43 (V): 2.408 -0.289 0.125 -0.243 -1.062 0.112 RESID 44 (F): 0.747 -0.208 -1.205 1.123 -1.835 0.162 RESID 45 (P): ----- 0.198 ----- -0.091 -0.608 ----- RESID 46 (T): -1.802 -0.017 -0.075 -1.114 0.642 -0.247 RESID 47 (G): -0.745 ----- -0.017 0.384 ----- -0.182 RESID 48 (N): ----- -0.088 ----- 0.453 -0.650 ----- RESID 49 (Y): -0.318 -0.005 -1.923 -0.096 -0.347 -0.149 RESID 50 (D): -5.030 -0.247 -1.560 -1.548 0.665 -0.053 RESID 51 (K): 7.507 -0.316 0.543 0.017 0.295 0.035 RESID 52 (N): -1.328 -0.038 0.728 -0.091 -0.320 -0.153 RESID 53 (E): 2.802 0.266 0.122 -1.674 -0.558 -0.063 RESID 54 (A): 0.265 0.091 -0.600 0.414 0.141 0.064 RESID 55 (N): -3.151 -0.198 0.153 -0.320 -0.683 -0.029 RESID 56 (A): 1.399 0.042 0.481 0.329 -0.408 0.213 RESID 57 (M): -0.854 0.100 -0.154 -0.414 2.087 -0.483 RESID 58 (V): 0.817 -0.190 -0.637 0.563 -0.232 -0.448 RESID 59 (N): -1.645 -0.214 0.838 -0.532 -0.910 -0.007 RESID 60 (R): 1.235 -0.090 1.933 1.673 0.708 -0.557 RESID 61 (L): 2.416 -0.562 -0.653 1.715 0.073 0.077 RESID 62 (A): -4.548 -0.349 -3.072 -1.041 -1.471 -0.351 RESID 63 (N): -1.550 -0.070 2.181 0.131 1.959 -0.884 RESID 64 (I): 0.840 -1.553 -1.803 1.248 -1.519 0.177 RESID 65 (D): ----- -0.417 ----- 2.285 -1.744 -2.562 RESID 66 (G): 3.277 ----- -0.123 1.963 ----- 0.505 RESID 67 (K): -1.821 0.008 2.774 0.327 -0.500 0.512 RESID 68 (Y): 1.325 -0.296 1.708 0.922 -0.299 -0.066 RESID 69 (L): -5.913 0.148 -0.384 -0.322 0.160 0.162 RESID 70 (N): 0.014 -0.046 0.563 0.181 -0.152 0.405 RESID 71 (A): -1.174 -0.166 0.856 0.138 0.720 -0.418 RESID 72 (L): 1.455 -0.117 -0.407 0.691 -0.739 -0.296 RESID 73 (K): -0.642 0.163 1.093 -0.160 -0.094 -0.281 RESID 74 (Q): 1.363 -0.131 -1.348 -0.071 -0.608 -0.018 RESID 75 (N): -0.503 -0.209 -1.173 0.364 1.175 -0.570 RESID 76 (N): 0.187 0.110 -0.699 0.554 -0.263 0.189 RESID 77 (L): -0.924 -0.107 -0.802 0.768 0.991 -0.158 RESID 78 (K): -2.933 0.699 ----- -3.722 0.515 0.029 RESID 79 (I): -1.472 -0.324 -0.852 1.487 2.870 -0.532 RESID 80 (K): -1.525 -0.224 -0.333 0.886 0.297 -0.523 RESID 81 (L): -2.147 0.012 0.311 -1.605 -0.998 -0.359 RESID 82 (L): 2.880 -0.103 2.064 -1.184 -0.822 0.360 RESID 83 (S): 0.349 0.116 -0.511 -0.390 0.357 0.544 RESID 84 (G): 1.569 ----- -1.709 0.223 ----- -0.548 RESID 85 (K): -4.159 -0.389 1.414 0.191 0.766 -0.148 RESID 86 (L): 0.057 -0.548 -0.451 0.266 0.412 0.117 RESID 87 (T): -9.075 -0.832 -1.255 -2.133 -0.257 -1.752 RESID 88 (D): -2.492 -0.225 1.587 1.750 -0.794 -0.599 RESID 89 (E): -2.245 -0.217 -0.058 -0.190 -0.113 -0.738 RESID 90 (K): 0.322 -0.130 1.342 0.319 -0.194 -0.028 RESID 91 (E): 0.262 -0.200 -0.994 1.420 -1.268 1.570 RESID 92 (Y): -1.996 0.093 -0.516 -0.404 -0.796 -0.370 RESID 93 (A): 0.477 0.005 2.160 0.600 -0.558 -0.401 RESID 94 (Y): 1.091 -0.152 -0.454 1.176 -1.689 0.190 RESID 95 (L): 2.220 -0.382 0.091 0.770 -0.783 -0.483 RESID 96 (K): 0.686 0.093 1.326 -1.135 0.174 -0.600 RESID 97 (G): 10.831 ----- -0.898 1.544 ----- 1.383 RESID 98 (V): 2.464 -0.022 -0.978 0.169 -0.372 0.781 RESID 99 (V): 2.225 -0.497 -0.337 1.234 0.242 0.444 RESID 100 (P): ----- -0.435 ----- -0.052 -0.787 ----- RESID 101 (K): 1.531 0.132 -0.205 0.201 -0.331 -0.208 RESID 102 (G): 1.178 ----- -0.529 -0.258 ----- 0.681 RESID 103 (W): -2.712 0.058 -0.189 -0.812 -0.641 0.005 RESID 104 (E): 4.955 -0.020 -1.210 1.276 -0.842 1.191 RESID 105 (G): ----- ----- ----- -1.010 ----- ----- RESID 106 (T): -4.320 -0.202 1.140 2.030 1.792 0.142 RESID 107 (G): -0.860 ----- -1.048 -0.822 ----- 0.306 RESID 108 (K): 0.894 0.142 0.396 -1.552 0.756 0.074 RESID 109 (T): -2.436 -0.315 0.449 0.027 0.458 0.514 RESID 110 (W): -0.618 -0.402 -0.814 0.717 0.801 0.048 RESID 111 (D): -7.329 -0.062 ----- -1.135 0.340 0.211 RESID 112 (D): -3.216 -0.201 -0.343 0.341 1.053 -0.180 RESID 113 (V): 7.760 -0.304 1.241 -0.440 0.059 0.084 RESID 114 (P): ----- -0.645 ----- 0.008 -0.663 ----- RESID 115 (G): -0.678 ----- ----- 0.699 ----- -0.705 RESID 116 (L): 6.532 -0.623 ----- 1.806 1.231 -0.128 RESID 117 (G): 5.448 ----- ----- 0.588 ----- -0.110 RESID 118 (G): -1.861 ----- ----- 0.453 ----- -1.471 RESID 119 (S): 4.049 ----- ----- 1.306 0.209 0.072 RESID 120 (T): 0.009 -0.210 ----- -0.777 -0.584 0.189 RESID 121 (V): 4.857 -0.140 ----- 2.068 0.424 -0.437 RESID 122 (A): 2.131 -0.060 ----- 0.897 -0.882 -0.051 RESID 123 (L): -2.545 -0.127 0.040 -0.468 1.127 -0.393 RESID 124 (R): -2.328 -0.472 -1.089 3.844 0.863 -0.281 RESID 125 (I): -0.891 0.095 0.176 0.137 1.069 0.252 RESID 126 (G): 0.928 ----- 0.421 -1.268 ----- -0.267 RESID 127 (F): -0.486 0.013 -2.987 0.520 -0.669 0.065 RESID 128 (S): -0.043 -0.030 ----- 4.142 0.627 0.246 RESID 129 (N): -4.055 -0.153 -2.516 0.065 -1.465 0.538 RESID 130 (K): -5.304 -0.701 1.114 1.070 2.497 -1.169 RESID 131 (G): 8.323 ----- 1.317 -0.858 ----- -0.112 RESID 132 (K): 0.585 0.465 -1.462 -1.371 -1.710 -0.128 RESID 133 (G): -4.798 ----- -0.380 -0.234 ----- -0.748 RESID 134 (H): -0.259 -0.061 0.868 0.367 1.960 0.072 RESID 135 (D): 1.574 0.003 ----- 0.838 0.618 0.557 RESID 136 (A): 10.479 0.159 ----- -0.206 1.903 3.903 RESID 137 (I): 0.884 -0.061 ----- -1.691 -0.347 2.642 RESID 138 (N): -0.617 -0.175 -0.707 1.552 2.882 -1.024 RESID 139 (L): 3.063 -0.885 ----- 1.706 2.056 1.158 RESID 140 (E): -2.265 0.121 ----- -1.474 0.035 1.531 RESID 141 (L): 4.392 -0.068 -0.829 1.862 0.303 1.732 RESID 142 (H): -3.506 -0.013 ----- -0.546 -0.932 -0.272 RESID 143 (E): -3.762 0.738 ----- -0.090 -0.021 0.739 RESID 144 (T): -1.395 -0.219 ----- 1.412 -1.666 -0.162 RESID 145 (A): 1.003 -0.766 0.161 0.849 2.020 -0.321 RESID 146 (H): -3.854 0.634 ----- 1.158 0.082 -0.715 RESID 147 (A): -0.123 0.597 ----- -0.545 0.048 -0.206 RESID 148 (I): 0.189 -0.209 ----- 0.173 0.426 0.138 RESID 149 (D): -1.026 -0.221 -1.726 -0.629 1.118 0.520 RESID 150 (H): -5.156 0.129 -2.110 0.425 -0.482 -0.436 RESID 151 (I): -2.679 -0.403 -0.242 -1.332 -0.501 0.789 RESID 152 (V): -1.172 -0.020 -0.006 -0.603 -0.317 -0.531 RESID 153 (L): -3.332 0.074 0.224 -1.663 -0.445 -0.580 RESID 154 (N): -0.119 -0.294 0.108 0.453 1.238 -0.584 RESID 155 (D): -0.530 -0.578 0.333 0.080 -2.021 0.442 RESID 156 (I): 3.518 0.384 1.657 0.472 -0.040 -1.192 RESID 157 (S): 7.550 0.043 2.027 -0.138 -1.510 0.948 RESID 158 (K): -2.471 0.178 -0.254 -1.652 0.130 0.047 RESID 159 (S): 0.536 -0.071 -0.532 1.262 1.917 0.033 RESID 160 (A): -5.230 0.021 ----- 0.299 -0.824 0.033 RESID 161 (Q): -1.686 -0.039 0.004 0.785 -0.472 0.438 RESID 162 (F): -2.544 -0.310 0.145 1.458 -0.307 -0.017 RESID 163 (K): -1.437 -0.191 0.063 0.781 -1.008 0.467 RESID 164 (Q): -1.383 0.013 -0.297 -0.842 -0.128 -0.603 RESID 165 (I): 2.222 -0.375 0.083 1.160 0.622 -0.304 RESID 166 (F): 0.181 -0.344 0.326 -1.489 -0.357 0.300 RESID 167 (A): 0.925 -0.386 -0.070 0.169 -0.333 -0.219 RESID 168 (K): -2.125 0.145 1.066 -1.026 1.036 -0.907 RESID 169 (E): 2.437 -0.065 -0.382 1.129 0.283 0.379 RESID 170 (G): -3.883 ----- -0.786 -0.670 ----- -0.514 RESID 171 (R): -0.074 0.037 2.689 0.722 -1.339 -0.503 RESID 172 (S): -0.818 -0.059 -2.381 -0.151 1.389 -0.292 RESID 173 (L): 6.122 -0.013 0.619 -1.668 1.071 1.414 RESID 174 (G): -0.417 ----- -0.672 -0.315 ----- -0.387 RESID 175 (N): 1.291 -0.002 ----- -1.339 -0.475 0.018 RESID 176 (V): -1.174 -0.410 0.599 1.921 -0.053 -0.084 RESID 177 (N): 0.348 0.077 -2.598 -1.485 -0.535 0.581 RESID 178 (Y): -2.027 0.380 ----- -1.651 1.618 -0.044 RESID 179 (L): 1.890 -0.321 ----- 1.267 0.027 0.051 RESID 180 (G): -12.019 ----- ----- -0.278 ----- -1.453 RESID 181 (V): -2.774 0.065 0.002 -0.523 1.077 -0.530 RESID 182 (Y): 3.076 0.156 0.230 -0.936 0.019 -0.457 RESID 183 (P): ----- -1.131 ----- 0.800 -2.119 ----- RESID 184 (E): -0.719 0.130 2.344 -0.418 -0.355 1.744 RESID 185 (E): 0.309 0.259 ----- -1.341 -1.238 -0.093 RESID 186 (F): -1.422 0.087 1.371 2.879 0.241 0.279 RESID 187 (F): -2.318 -0.562 -1.921 1.603 0.624 0.350 RESID 188 (A): -0.833 -0.342 -1.250 -0.686 -2.592 -1.176 RESID 189 (E): -1.764 0.380 0.457 -1.192 1.147 -0.132 RESID 190 (S): 0.561 -0.491 -1.088 1.316 -1.074 0.007 RESID 191 (F): 0.157 -0.618 0.430 0.002 0.646 -0.321 RESID 192 (A): -2.194 -0.083 -0.658 0.591 -0.170 -0.400 RESID 193 (Y): -2.209 -0.432 0.804 0.028 1.188 0.108 RESID 194 (Y): -1.191 -0.586 1.463 0.472 -0.320 0.454 RESID 195 (Y): -3.974 -0.025 -0.775 0.105 1.337 -0.399 RESID 196 (L): 3.807 -0.228 -1.274 3.810 -3.820 -0.358 RESID 197 (N): -4.325 -0.414 0.275 0.613 -1.462 -0.182 RESID 198 (Q): -4.728 0.781 0.529 -0.799 0.367 -0.380 RESID 199 (D): 3.771 0.017 1.821 -0.725 0.997 -0.414 RESID 200 (T): 3.683 0.115 ----- 0.288 1.763 1.083 RESID 201 (N): 3.706 -0.456 -0.498 1.845 1.299 -0.051 RESID 202 (S): -3.269 -0.123 1.008 -0.059 -0.449 -0.246 RESID 203 (K): 0.717 0.009 0.396 -0.545 -0.445 -0.242 RESID 204 (L): -0.335 -0.492 -1.693 0.186 0.034 -0.083 RESID 205 (K): -2.141 -0.994 -1.448 0.286 0.080 -0.761 RESID 206 (S): -5.409 -0.235 -0.294 -0.733 -0.034 -0.536 RESID 207 (A): -0.402 -0.013 1.938 0.511 0.223 -0.234 RESID 208 (C): -1.754 -0.873 -2.205 -0.722 1.355 0.235 RESID 209 (P): ----- -0.154 ----- 0.105 -0.160 ----- RESID 210 (Q): 5.384 0.023 2.163 0.468 1.364 2.340 RESID 211 (T): 7.944 -0.539 ----- 1.935 -0.433 2.647 RESID 212 (Y): -0.458 -0.670 -0.224 1.452 0.743 0.702 RESID 213 (S): -1.076 -0.086 0.336 1.421 -0.268 0.041 RESID 214 (F): 0.917 -0.221 1.524 0.405 -0.077 0.375 RESID 215 (L): 0.788 0.026 1.395 0.025 -0.658 -0.316 RESID 216 (Q): 3.555 -0.101 1.964 0.884 1.896 0.007 RESID 217 (N): 0.309 -0.251 1.105 1.003 -0.327 0.438 RESID 218 (L): 0.485 -0.402 -0.321 0.684 0.405 0.336 RESID 219 (A): -1.224 -0.511 -0.260 0.853 0.138 -1.135 DATA CS_STAT_INFO N RMS: 3.290 ppm Count: 183 Average Difference: 0.017 +/- 3.299 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 205 Average Difference: 0.115 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 153 Average Difference: 0.010 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 191 Average Difference: -0.194 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 175 Average Difference: -0.002 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 184 Average Difference: -0.020 +/- 0.729 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 118.023 -1.637 RESID 29 (T): HA 4.221 4.221 4.028 0.193 RESID 29 (T): C 176.111 176.111 176.055 0.056 RESID 29 (T): CA 64.034 64.034 65.561 -1.526 RESID 29 (T): CB 68.958 68.958 68.748 0.210 RESID 29 (T): H 8.428 8.428 7.638 0.790 RESID 30 (T): N 116.312 116.312 118.121 -1.809 RESID 30 (T): HA 4.111 4.111 3.976 0.135 RESID 30 (T): C 175.925 175.925 176.169 -0.244 RESID 30 (T): CA 64.324 64.324 66.924 -2.600 RESID 30 (T): CB 69.180 69.180 68.575 0.605 RESID 30 (T): H 8.171 8.171 8.374 -0.203 RESID 31 (I): N 121.502 121.502 121.106 0.396 RESID 31 (I): HA 3.796 3.796 3.854 -0.058 RESID 31 (I): C 177.823 177.823 178.211 -0.388 RESID 31 (I): CA 64.297 64.297 64.556 -0.259 RESID 31 (I): CB 37.118 37.118 37.664 -0.546 RESID 31 (I): H 7.928 7.928 7.756 0.172 RESID 32 (Q): N 119.789 119.789 118.706 1.083 RESID 32 (Q): HA 3.868 3.868 4.013 -0.145 RESID 32 (Q): C 178.493 178.493 178.767 -0.274 RESID 32 (Q): CA 59.085 59.085 59.016 0.069 RESID 32 (Q): CB 28.306 28.306 28.173 0.133 RESID 32 (Q): H 8.089 8.089 7.838 0.251 RESID 33 (Q): N 119.307 119.307 119.920 -0.613 RESID 33 (Q): HA 4.114 4.114 4.024 0.090 RESID 33 (Q): C 178.697 178.697 178.453 0.244 RESID 33 (Q): CA 58.895 58.895 59.006 -0.111 RESID 33 (Q): CB 28.105 28.105 28.678 -0.573 RESID 33 (Q): H 8.137 8.137 8.435 -0.298 RESID 34 (N): N 119.981 119.981 118.390 1.591 RESID 34 (N): HA 4.362 4.362 4.499 -0.137 RESID 34 (N): C 178.325 178.325 177.703 0.622 RESID 34 (N): CA 55.425 55.425 55.156 0.270 RESID 34 (N): CB 36.977 36.977 38.011 -1.034 RESID 34 (N): H 8.415 8.415 8.394 0.021 RESID 35 (K): N 121.518 121.518 119.514 2.004 RESID 35 (K): HA 3.832 3.832 4.053 -0.221 RESID 35 (K): C 179.349 179.349 178.272 1.077 RESID 35 (K): CA 60.893 60.893 59.971 0.922 RESID 35 (K): CB 31.599 31.599 32.329 -0.730 RESID 35 (K): H 8.702 8.702 8.365 0.337 RESID 36 (D): N 122.322 122.322 120.114 2.208 RESID 36 (D): HA 4.446 4.446 4.568 -0.122 RESID 36 (D): C 180.130 180.130 177.866 2.264 RESID 36 (D): CA 57.748 57.748 57.436 0.312 RESID 36 (D): CB 39.817 39.817 40.985 -1.168 RESID 36 (D): H 8.175 8.175 7.703 0.472 RESID 37 (T): N 121.354 121.354 117.237 4.117 RESID 37 (T): HA 3.843 3.843 4.169 -0.326 RESID 37 (T): C 176.949 176.949 176.539 0.410 RESID 37 (T): CA 67.086 67.086 66.227 0.859 RESID 37 (T): CB 67.656 67.656 68.860 -1.204 RESID 37 (T): H 8.507 8.507 8.021 0.486 RESID 38 (L): N 119.940 119.940 121.440 -1.500 RESID 38 (L): HA 3.948 3.948 4.021 -0.073 RESID 38 (L): C 178.790 178.790 178.241 0.549 RESID 38 (L): CA 58.147 58.147 57.649 0.498 RESID 38 (L): CB 41.414 41.414 41.765 -0.351 RESID 38 (L): H 8.688 8.688 8.358 0.330 RESID 39 (S): N 116.718 116.718 114.154 2.564 RESID 39 (S): HA 4.404 4.404 4.200 0.204 RESID 39 (S): C 175.739 175.739 176.224 -0.485 RESID 39 (S): CA 61.659 61.659 61.206 0.453 RESID 39 (S): CB 62.751 62.751 63.007 -0.256 RESID 39 (S): H 8.220 8.220 7.984 0.236 RESID 40 (Q): N 118.085 118.085 118.591 -0.506 RESID 40 (Q): HA 4.420 4.420 4.177 0.243 RESID 40 (Q): C 175.776 175.776 177.544 -1.768 RESID 40 (Q): CA 55.942 55.942 58.184 -2.241 RESID 40 (Q): CB 29.351 29.351 29.154 0.197 RESID 40 (Q): H 7.492 7.492 8.038 -0.546 RESID 41 (I): N 115.794 115.794 110.306 5.488 RESID 41 (I): HA 4.332 4.332 4.380 -0.048 RESID 41 (I): C 174.455 174.455 174.646 -0.191 RESID 41 (I): CA 62.334 62.334 60.870 1.464 RESID 41 (I): CB 41.413 41.413 39.941 1.472 RESID 41 (I): H 7.520 7.520 7.522 -0.002 RESID 42 (V): N 120.293 120.293 122.779 -2.486 RESID 42 (V): HA 4.476 4.476 4.789 -0.313 RESID 42 (V): C 175.683 175.683 175.027 0.656 RESID 42 (V): CA 62.351 62.351 60.648 1.703 RESID 42 (V): CB 31.716 31.716 33.436 -1.720 RESID 42 (V): H 8.052 8.052 7.893 0.159 RESID 43 (V): N 129.863 129.863 127.345 2.518 RESID 43 (V): HA 4.146 4.146 4.431 -0.285 RESID 43 (V): C 174.995 174.995 173.885 1.110 RESID 43 (V): CA 61.044 61.044 60.209 0.835 RESID 43 (V): CB 33.869 33.869 34.958 -1.089 RESID 43 (V): H 8.865 8.865 9.011 -0.146 RESID 44 (F): N 126.292 126.292 128.118 -1.826 RESID 44 (F): HA 4.420 4.420 4.615 -0.195 RESID 44 (F): C 173.376 173.376 174.640 -1.264 RESID 44 (F): CA 56.797 56.797 55.696 1.101 RESID 44 (F): CB 37.723 37.723 38.040 -0.317 RESID 44 (F): H 8.624 8.624 8.665 -0.041 RESID 45 (P): HA 4.592 4.592 4.531 0.061 RESID 45 (P): CA 62.577 62.577 63.141 -0.564 RESID 45 (P): CB 31.511 31.511 32.039 -0.528 RESID 46 (T): N 110.574 110.574 116.128 -5.554 RESID 46 (T): HA 4.366 4.366 4.436 -0.070 RESID 46 (T): C 175.620 175.620 174.640 0.980 RESID 46 (T): CA 62.019 62.019 61.843 0.177 RESID 46 (T): CB 69.784 69.784 67.710 2.074 RESID 46 (T): H 8.258 8.258 8.758 -0.500 RESID 47 (G): N 110.375 110.375 110.121 0.254 RESID 47 (G): C 173.358 173.358 172.111 1.247 RESID 47 (G): CA 44.476 44.476 45.096 -0.620 RESID 47 (G): H 8.077 8.077 7.483 0.594 RESID 48 (N): HA 4.680 4.680 4.820 -0.140 RESID 48 (N): CA 53.740 53.740 54.201 -0.461 RESID 48 (N): CB 38.528 38.528 38.992 -0.464 RESID 49 (Y): N 118.289 118.289 118.218 0.071 RESID 49 (Y): HA 4.698 4.698 4.671 0.027 RESID 49 (Y): C 172.874 172.874 173.432 -0.558 RESID 49 (Y): CA 55.897 55.897 56.351 -0.454 RESID 49 (Y): CB 39.307 39.307 41.163 -1.856 RESID 49 (Y): H 7.747 7.747 7.965 -0.218 RESID 50 (D): N 118.670 118.670 123.154 -4.484 RESID 50 (D): HA 4.497 4.497 4.637 -0.140 RESID 50 (D): C 175.479 175.479 177.164 -1.685 RESID 50 (D): CA 53.106 53.106 53.897 -0.791 RESID 50 (D): CB 39.654 39.654 40.204 -0.550 RESID 50 (D): H 8.869 8.869 8.778 0.091 RESID 51 (K): N 128.533 128.533 125.154 3.379 RESID 51 (K): HA 3.870 3.870 3.847 0.023 RESID 51 (K): C 178.623 178.623 178.790 -0.167 RESID 51 (K): CA 59.363 59.363 58.974 0.389 RESID 51 (K): CB 32.232 32.232 31.889 0.343 RESID 51 (K): H 7.997 7.997 7.994 0.003 RESID 52 (N): N 117.129 117.129 117.088 0.041 RESID 52 (N): HA 4.441 4.441 4.671 -0.230 RESID 52 (N): C 178.325 178.325 177.368 0.957 RESID 52 (N): CA 56.257 56.257 55.897 0.360 RESID 52 (N): CB 37.753 37.753 38.535 -0.782 RESID 52 (N): H 8.194 8.194 8.044 0.150 RESID 53 (E): N 123.137 123.137 122.402 0.735 RESID 53 (E): HA 4.392 4.392 4.132 0.260 RESID 53 (E): C 178.437 178.437 178.351 0.086 RESID 53 (E): CA 57.385 57.385 59.512 -2.127 RESID 53 (E): CB 28.631 28.631 29.757 -1.126 RESID 53 (E): H 8.005 8.005 8.118 -0.113 RESID 54 (A): N 121.708 121.708 121.668 0.040 RESID 54 (A): HA 4.164 4.164 4.117 0.047 RESID 54 (A): C 179.080 179.080 179.248 -0.168 RESID 54 (A): CA 55.653 55.653 55.623 0.030 RESID 54 (A): CB 18.717 18.717 18.585 0.132 RESID 54 (A): H 8.428 8.428 8.117 0.311 RESID 55 (N): N 114.227 114.227 117.561 -3.334 RESID 55 (N): HA 4.483 4.483 4.501 -0.018 RESID 55 (N): C 177.637 177.637 177.164 0.473 RESID 55 (N): CA 55.932 55.932 56.674 -0.742 RESID 55 (N): CB 37.830 37.830 38.724 -0.894 RESID 55 (N): H 8.259 8.259 8.387 -0.128 RESID 56 (A): N 124.291 124.291 122.652 1.639 RESID 56 (A): HA 4.142 4.142 4.127 0.015 RESID 56 (A): C 180.223 180.223 179.635 0.588 RESID 56 (A): CA 55.383 55.383 54.947 0.436 RESID 56 (A): CB 17.921 17.921 18.222 -0.301 RESID 56 (A): H 7.923 7.923 8.185 -0.262 RESID 57 (M): N 117.868 117.868 119.963 -2.095 RESID 57 (M): HA 4.149 4.149 4.097 0.052 RESID 57 (M): C 178.623 178.623 178.290 0.333 RESID 57 (M): CA 59.273 59.273 59.322 -0.049 RESID 57 (M): CB 34.742 34.742 32.971 1.772 RESID 57 (M): H 7.947 7.947 8.178 -0.231 RESID 58 (V): N 118.931 118.931 118.547 0.384 RESID 58 (V): HA 3.387 3.387 3.594 -0.207 RESID 58 (V): C 177.265 177.265 177.958 -0.693 RESID 58 (V): CA 67.555 67.555 66.792 0.763 RESID 58 (V): CB 31.151 31.151 31.261 -0.110 RESID 58 (V): H 7.757 7.757 8.266 -0.509 RESID 59 (N): N 117.092 117.092 118.621 -1.529 RESID 59 (N): HA 4.215 4.215 4.455 -0.240 RESID 59 (N): C 178.139 178.139 177.371 0.768 RESID 59 (N): CA 56.197 56.197 56.580 -0.383 RESID 59 (N): CB 37.813 37.813 38.763 -0.950 RESID 59 (N): H 8.290 8.290 8.527 -0.237 RESID 60 (R): N 119.679 119.679 119.447 0.232 RESID 60 (R): HA 4.103 4.103 4.097 0.006 RESID 60 (R): C 179.734 179.734 178.386 1.348 RESID 60 (R): CA 60.789 60.789 58.966 1.823 RESID 60 (R): CB 30.898 30.898 30.265 0.633 RESID 60 (R): H 7.739 7.739 8.290 -0.551 RESID 61 (L): N 119.644 119.644 118.519 1.125 RESID 61 (L): HA 3.842 3.842 4.223 -0.381 RESID 61 (L): C 177.786 177.786 178.809 -1.023 RESID 61 (L): CA 57.799 57.799 57.394 0.405 RESID 61 (L): CB 42.585 42.585 42.018 0.567 RESID 61 (L): H 8.027 8.027 8.135 -0.108 RESID 62 (A): N 117.508 117.508 122.208 -4.700 RESID 62 (A): HA 3.775 3.775 4.041 -0.266 RESID 62 (A): C 175.981 175.981 179.566 -3.585 RESID 62 (A): CA 53.466 53.466 54.597 -1.131 RESID 62 (A): CB 17.557 17.557 18.207 -0.651 RESID 62 (A): H 7.817 7.817 8.214 -0.397 RESID 63 (N): N 114.803 114.803 115.604 -0.801 RESID 63 (N): HA 4.596 4.596 4.528 0.068 RESID 63 (N): C 177.060 177.060 176.065 0.995 RESID 63 (N): CA 53.748 53.748 55.221 -1.473 RESID 63 (N): CB 39.344 39.344 38.671 0.673 RESID 63 (N): H 7.384 7.384 7.899 -0.515 RESID 64 (I): N 119.980 119.980 117.739 2.241 RESID 64 (I): HA 2.389 2.389 3.662 -1.273 RESID 64 (I): C 173.581 173.581 176.135 -2.554 RESID 64 (I): CA 63.025 63.025 62.625 0.400 RESID 64 (I): CB 37.345 37.345 38.046 -0.701 RESID 64 (I): H 7.580 7.580 7.413 0.167 RESID 65 (D): HA 4.267 4.267 4.693 -0.426 RESID 65 (D): CA 56.260 56.260 53.809 2.451 RESID 65 (D): CB 43.035 43.035 44.281 -1.246 RESID 65 (D): H 5.020 5.020 7.535 -2.515 RESID 66 (G): N 113.164 113.164 110.523 2.641 RESID 66 (G): C 175.423 175.423 175.602 -0.179 RESID 66 (G): CA 48.067 48.067 46.428 1.639 RESID 66 (G): H 9.138 9.138 8.657 0.481 RESID 67 (K): N 120.670 120.670 122.874 -2.204 RESID 67 (K): HA 3.974 3.974 3.921 0.053 RESID 67 (K): C 180.391 180.391 178.493 1.898 RESID 67 (K): CA 59.498 59.498 59.264 0.234 RESID 67 (K): CB 31.691 31.691 32.167 -0.476 RESID 67 (K): H 9.108 9.108 8.647 0.461 RESID 68 (Y): N 116.278 116.278 116.685 -0.407 RESID 68 (Y): HA 4.422 4.422 4.729 -0.307 RESID 68 (Y): C 178.288 178.288 176.772 1.516 RESID 68 (Y): CA 58.553 58.553 58.371 0.182 RESID 68 (Y): CB 38.083 38.083 38.456 -0.373 RESID 68 (Y): H 7.214 7.214 7.220 -0.006 RESID 69 (L): N 116.701 116.701 122.641 -5.940 RESID 69 (L): HA 3.806 3.806 3.646 0.160 RESID 69 (L): C 178.344 178.344 178.730 -0.386 RESID 69 (L): CA 58.003 58.003 58.172 -0.169 RESID 69 (L): CB 41.414 41.414 40.968 0.446 RESID 69 (L): H 7.111 7.111 7.084 0.027 RESID 70 (N): N 116.788 116.788 116.737 0.051 RESID 70 (N): HA 4.221 4.221 4.269 -0.048 RESID 70 (N): C 177.432 177.432 176.593 0.839 RESID 70 (N): CA 56.482 56.482 56.454 0.028 RESID 70 (N): CB 37.925 37.925 38.776 -0.851 RESID 70 (N): H 8.900 8.900 8.411 0.489 RESID 71 (A): N 121.526 121.526 123.225 -1.699 RESID 71 (A): HA 4.234 4.234 4.094 0.140 RESID 71 (A): C 180.837 180.837 180.136 0.701 RESID 71 (A): CA 54.952 54.952 54.937 0.015 RESID 71 (A): CB 19.362 19.362 18.419 0.943 RESID 71 (A): H 7.214 7.214 7.409 -0.195 RESID 72 (L): N 120.223 120.223 118.582 1.641 RESID 72 (L): HA 3.786 3.786 3.876 -0.090 RESID 72 (L): C 178.474 178.474 178.797 -0.323 RESID 72 (L): CA 58.426 58.426 57.623 0.803 RESID 72 (L): CB 40.610 40.610 41.508 -0.898 RESID 72 (L): H 8.165 8.165 8.360 -0.195 RESID 73 (K): N 119.642 119.642 120.542 -0.900 RESID 73 (K): HA 4.067 4.067 3.904 0.163 RESID 73 (K): C 180.651 180.651 179.677 0.974 RESID 73 (K): CA 59.408 59.408 59.484 -0.076 RESID 73 (K): CB 32.025 32.025 32.270 -0.245 RESID 73 (K): H 7.828 7.828 7.808 0.020 RESID 74 (Q): N 120.131 120.131 117.561 2.570 RESID 74 (Q): HA 3.999 3.999 4.150 -0.151 RESID 74 (Q): C 176.688 176.688 177.278 -0.590 RESID 74 (Q): CA 58.477 58.477 58.062 0.415 RESID 74 (Q): CB 28.201 28.201 28.257 -0.056 RESID 74 (Q): H 8.422 8.422 8.354 0.068 RESID 75 (N): N 114.522 114.522 115.539 -1.017 RESID 75 (N): HA 4.568 4.568 4.754 -0.186 RESID 75 (N): C 173.190 173.190 174.431 -1.241 RESID 75 (N): CA 54.040 54.040 53.271 0.769 RESID 75 (N): CB 39.974 39.974 38.697 1.278 RESID 75 (N): H 7.323 7.323 7.433 -0.110 RESID 76 (N): N 115.310 115.310 114.753 0.557 RESID 76 (N): HA 4.378 4.378 4.281 0.097 RESID 76 (N): C 173.469 173.469 173.909 -0.440 RESID 76 (N): CA 54.302 54.302 54.183 0.119 RESID 76 (N): CB 36.823 36.823 36.945 -0.122 RESID 76 (N): H 8.114 8.114 8.078 0.036 RESID 77 (L): N 120.098 120.098 119.701 0.397 RESID 77 (L): HA 4.237 4.237 4.304 -0.067 RESID 77 (L): C 175.721 175.721 175.400 0.321 RESID 77 (L): CA 55.099 55.099 55.254 -0.155 RESID 77 (L): CB 42.045 42.045 43.514 -1.469 RESID 77 (L): H 7.592 7.592 7.435 0.157 RESID 78 (K): N 122.536 122.536 121.065 1.471 RESID 78 (K): HA 5.144 5.144 4.975 0.169 RESID 78 (K): CA 52.881 52.881 53.766 -0.885 RESID 78 (K): CB 33.427 33.427 36.036 -2.609 RESID 78 (K): H 8.044 8.044 8.274 -0.230 RESID 79 (I): N 122.630 122.630 121.574 1.056 RESID 79 (I): HA 4.228 4.228 4.532 -0.304 RESID 79 (I): C 174.139 174.139 174.572 -0.433 RESID 79 (I): CA 60.255 60.255 58.910 1.345 RESID 79 (I): CB 39.561 39.561 37.485 2.076 RESID 79 (I): H 8.163 8.163 8.727 -0.564 RESID 80 (K): N 127.357 127.357 128.621 -1.264 RESID 80 (K): HA 4.471 4.471 4.967 -0.496 RESID 80 (K): C 174.530 174.530 174.807 -0.277 RESID 80 (K): CA 55.821 55.821 54.562 1.259 RESID 80 (K): CB 33.978 33.978 34.914 -0.936 RESID 80 (K): H 8.610 8.610 9.066 -0.456 RESID 81 (L): N 124.666 124.666 127.049 -2.383 RESID 81 (L): HA 5.037 5.037 4.848 0.189 RESID 81 (L): C 175.944 175.944 175.226 0.718 RESID 81 (L): CA 53.106 53.106 54.546 -1.440 RESID 81 (L): CB 41.533 41.533 43.073 -1.540 RESID 81 (L): H 8.209 8.209 8.762 -0.553 RESID 82 (L): N 120.621 120.621 122.257 -1.636 RESID 82 (L): HA 4.715 4.715 4.805 -0.090 RESID 82 (L): C 177.786 177.786 176.599 1.187 RESID 82 (L): CA 53.241 53.241 54.239 -0.998 RESID 82 (L): CB 43.935 43.935 45.678 -1.743 RESID 82 (L): H 9.014 9.014 9.133 -0.119 RESID 83 (S): N 115.904 115.904 117.346 -1.442 RESID 83 (S): HA 4.679 4.679 4.752 -0.073 RESID 83 (S): C 174.827 174.827 174.660 0.167 RESID 83 (S): CA 57.899 57.899 57.979 -0.080 RESID 83 (S): CB 64.191 64.191 64.470 -0.279 RESID 83 (S): H 9.197 9.197 8.872 0.325 RESID 84 (G): N 112.888 112.888 110.032 2.856 RESID 84 (G): C 171.888 171.888 173.297 -1.409 RESID 84 (G): CA 44.193 44.193 44.362 -0.169 RESID 84 (G): H 7.442 7.442 7.810 -0.368 RESID 85 (K): N 115.351 115.351 119.214 -3.863 RESID 85 (K): HA 3.856 3.856 4.231 -0.375 RESID 85 (K): C 179.758 179.758 178.182 1.576 RESID 85 (K): CA 56.482 56.482 55.769 0.713 RESID 85 (K): CB 33.762 33.762 32.815 0.947 RESID 85 (K): H 8.114 8.114 8.298 -0.184 RESID 86 (L): N 124.335 124.335 125.658 -1.323 RESID 86 (L): HA 3.626 3.626 4.300 -0.674 RESID 86 (L): C 177.488 177.488 178.114 -0.626 RESID 86 (L): CA 58.958 58.958 57.939 1.019 RESID 86 (L): CB 42.734 42.734 42.390 0.344 RESID 86 (L): H 9.287 9.287 8.783 0.504 RESID 87 (T): N 97.035 97.035 109.849 -12.814 RESID 87 (T): HA 3.598 3.598 4.419 -0.821 RESID 87 (T): C 173.748 173.748 175.964 -2.216 RESID 87 (T): CA 61.061 61.061 64.411 -3.350 RESID 87 (T): CB 67.683 67.683 67.953 -0.270 RESID 87 (T): H 6.446 6.446 8.753 -2.307 RESID 88 (D): N 117.919 117.919 120.934 -3.015 RESID 88 (D): HA 4.592 4.592 4.650 -0.058 RESID 88 (D): C 177.302 177.302 176.170 1.132 RESID 88 (D): CA 54.900 54.900 54.960 -0.060 RESID 88 (D): CB 40.967 40.967 41.449 -0.482 RESID 88 (D): H 7.095 7.095 7.567 -0.472 RESID 89 (E): N 119.162 119.162 120.810 -1.648 RESID 89 (E): HA 4.219 4.219 4.305 -0.086 RESID 89 (E): C 177.823 177.823 177.914 -0.091 RESID 89 (E): CA 54.778 54.778 55.547 -0.769 RESID 89 (E): CB 30.067 30.067 29.614 0.453 RESID 89 (E): H 7.323 7.323 7.964 -0.641 RESID 90 (K): N 124.490 124.490 124.171 0.319 RESID 90 (K): HA 3.852 3.852 3.989 -0.137 RESID 90 (K): C 178.958 178.958 178.270 0.688 RESID 90 (K): CA 59.858 59.858 59.063 0.795 RESID 90 (K): CB 32.052 32.052 31.949 0.103 RESID 90 (K): H 8.730 8.730 8.756 -0.026 RESID 91 (E): N 117.474 117.474 117.742 -0.268 RESID 91 (E): HA 3.956 3.956 4.054 -0.098 RESID 91 (E): C 176.018 176.018 176.920 -0.902 RESID 91 (E): CA 58.373 58.373 57.646 0.727 RESID 91 (E): CB 27.805 27.805 28.668 -0.863 RESID 91 (E): H 10.010 10.010 8.549 1.461 RESID 92 (Y): N 115.412 115.412 116.276 -0.864 RESID 92 (Y): HA 4.733 4.733 4.819 -0.086 RESID 92 (Y): C 175.628 175.628 175.771 -0.143 RESID 92 (Y): CA 55.909 55.909 55.557 0.352 RESID 92 (Y): CB 38.011 38.011 38.826 -0.815 RESID 92 (Y): H 7.211 7.211 7.805 -0.594 RESID 93 (A): N 124.948 124.948 122.948 2.000 RESID 93 (A): HA 4.146 4.146 4.346 -0.200 RESID 93 (A): C 180.130 180.130 176.793 3.337 RESID 93 (A): CA 55.087 55.087 54.104 0.983 RESID 93 (A): CB 17.737 17.737 18.961 -1.224 RESID 93 (A): H 7.385 7.385 7.633 -0.248 RESID 94 (Y): N 115.280 115.280 111.297 3.983 RESID 94 (Y): HA 4.311 4.311 4.692 -0.381 RESID 94 (Y): C 175.628 175.628 175.051 0.577 RESID 94 (Y): CA 58.639 58.639 55.354 3.285 RESID 94 (Y): CB 36.182 36.182 37.962 -1.780 RESID 94 (Y): H 8.109 8.109 7.851 0.258 RESID 95 (L): N 122.115 122.115 121.339 0.776 RESID 95 (L): HA 3.733 3.733 4.165 -0.432 RESID 95 (L): C 176.446 176.446 176.096 0.350 RESID 95 (L): CA 54.141 54.141 53.696 0.445 RESID 95 (L): CB 40.424 40.424 41.669 -1.245 RESID 95 (L): H 7.120 7.120 7.516 -0.396 RESID 96 (K): N 119.941 119.941 119.247 0.694 RESID 96 (K): HA 4.159 4.159 4.182 -0.023 RESID 96 (K): C 178.995 178.995 177.965 1.030 RESID 96 (K): CA 58.352 58.352 58.714 -0.362 RESID 96 (K): CB 32.603 32.603 32.217 0.386 RESID 96 (K): H 7.409 7.409 8.024 -0.615 RESID 97 (G): N 115.022 115.022 106.507 8.515 RESID 97 (G): C 173.277 173.277 174.484 -1.207 RESID 97 (G): CA 46.001 46.001 44.718 1.284 RESID 97 (G): H 9.784 9.784 8.407 1.377 RESID 98 (V): N 122.882 122.882 119.726 3.156 RESID 98 (V): HA 4.021 4.021 4.066 -0.045 RESID 98 (V): C 174.697 174.697 175.320 -0.623 RESID 98 (V): CA 62.472 62.472 62.120 0.352 RESID 98 (V): CB 31.691 31.691 32.064 -0.373 RESID 98 (V): H 8.173 8.173 7.492 0.681 RESID 99 (V): N 130.243 130.243 127.696 2.547 RESID 99 (V): HA 4.237 4.237 4.732 -0.495 RESID 99 (V): C 174.640 174.640 175.288 -0.648 RESID 99 (V): CA 60.758 60.758 59.205 1.553 RESID 99 (V): CB 33.149 33.149 32.191 0.958 RESID 99 (V): H 8.826 8.826 8.342 0.484 RESID 100 (P): HA 4.113 4.113 4.580 -0.467 RESID 100 (P): CA 62.026 62.026 61.895 0.131 RESID 100 (P): CB 31.150 31.150 31.886 -0.736 RESID 101 (K): N 123.142 123.142 121.272 1.870 RESID 101 (K): HA 4.182 4.182 4.052 0.130 RESID 101 (K): C 177.693 177.693 177.977 -0.284 RESID 101 (K): CA 57.832 57.832 58.026 -0.194 RESID 101 (K): CB 31.511 31.511 31.987 -0.476 RESID 101 (K): H 8.346 8.346 8.424 -0.078 RESID 102 (G): N 115.377 115.377 113.079 2.298 RESID 102 (G): C 175.739 175.739 175.375 0.364 RESID 102 (G): CA 45.333 45.333 45.688 -0.355 RESID 102 (G): H 9.344 9.344 8.983 0.361 RESID 103 (W): N 120.309 120.309 120.117 0.192 RESID 103 (W): HA 4.750 4.750 4.928 -0.178 RESID 103 (W): C 176.818 176.818 176.311 0.507 RESID 103 (W): CA 55.694 55.694 55.359 0.335 RESID 103 (W): CB 28.223 28.223 29.879 -1.656 RESID 103 (W): H 8.275 8.275 8.028 0.247 RESID 104 (E): N 125.509 125.509 120.915 4.594 RESID 104 (E): HA 4.050 4.050 4.183 -0.133 RESID 104 (E): C 178.008 178.008 178.670 -0.662 RESID 104 (E): CA 60.353 60.353 58.412 1.941 RESID 104 (E): CB 27.646 27.646 28.456 -0.810 RESID 104 (E): H 9.793 9.793 8.634 1.159 RESID 105 (G): CA 45.626 45.626 45.867 -0.241 RESID 106 (T): N 107.900 107.900 116.123 -8.223 RESID 106 (T): HA 4.286 4.286 4.246 0.040 RESID 106 (T): C 176.297 176.297 175.862 0.435 RESID 106 (T): CA 62.841 62.841 61.810 1.031 RESID 106 (T): CB 71.647 71.647 68.801 2.846 RESID 106 (T): H 7.708 7.708 7.898 -0.190 RESID 107 (G): N 110.957 110.957 110.075 0.882 RESID 107 (G): C 173.451 173.451 174.413 -0.962 RESID 107 (G): CA 45.403 45.403 45.682 -0.279 RESID 107 (G): H 8.282 8.282 7.779 0.503 RESID 108 (K): N 120.663 120.663 120.186 0.477 RESID 108 (K): HA 4.495 4.495 4.309 0.186 RESID 108 (K): C 175.925 175.925 175.702 0.223 RESID 108 (K): CA 55.529 55.529 56.081 -0.552 RESID 108 (K): CB 34.895 34.895 33.240 1.655 RESID 108 (K): H 7.783 7.783 7.532 0.251 RESID 109 (T): N 109.589 109.589 112.751 -3.162 RESID 109 (T): HA 4.858 4.858 5.165 -0.307 RESID 109 (T): C 176.465 176.465 176.254 0.211 RESID 109 (T): CA 59.751 59.751 59.636 0.115 RESID 109 (T): CB 72.983 72.983 72.272 0.711 RESID 109 (T): H 8.642 8.642 8.280 0.362 RESID 110 (W): N 120.044 120.044 122.711 -2.667 RESID 110 (W): HA 4.049 4.049 4.304 -0.255 RESID 110 (W): C 177.135 177.135 178.547 -1.412 RESID 110 (W): CA 61.407 61.407 61.343 0.064 RESID 110 (W): CB 29.801 29.801 28.952 0.849 RESID 110 (W): H 9.185 9.185 8.864 0.321 RESID 111 (D): N 113.992 113.992 118.312 -4.320 RESID 111 (D): HA 4.307 4.307 4.437 -0.130 RESID 111 (D): CA 56.257 56.257 56.955 -0.698 RESID 111 (D): CB 40.952 40.952 40.418 0.534 RESID 111 (D): H 8.191 8.191 8.295 -0.104 RESID 112 (D): N 115.237 115.237 118.006 -2.769 RESID 112 (D): HA 4.614 4.614 4.574 0.040 RESID 112 (D): C 176.390 176.390 176.301 0.089 RESID 112 (D): CA 54.288 54.288 54.420 -0.132 RESID 112 (D): CB 42.945 42.945 41.539 1.406 RESID 112 (D): H 7.963 7.963 7.836 0.127 RESID 113 (V): N 125.463 125.463 121.988 3.475 RESID 113 (V): HA 4.166 4.166 4.270 -0.104 RESID 113 (V): C 176.328 176.328 174.796 1.532 RESID 113 (V): CA 60.893 60.893 60.693 0.200 RESID 113 (V): CB 32.475 32.475 34.745 -2.270 RESID 113 (V): H 7.611 7.611 7.513 0.098 RESID 114 (P): HA 4.121 4.121 4.299 -0.178 RESID 114 (P): CA 63.780 63.780 63.291 0.489 RESID 114 (P): CB 31.635 31.635 31.564 0.071 RESID 115 (G): N 104.190 104.190 105.822 -1.632 RESID 115 (G): CA 45.567 45.567 44.947 0.620 RESID 115 (G): H 6.802 6.802 7.499 -0.697 RESID 116 (L): N 121.637 121.637 117.092 4.545 RESID 116 (L): HA 4.485 4.485 5.127 -0.642 RESID 116 (L): CA 55.200 55.200 53.277 1.923 RESID 116 (L): CB 46.027 46.027 44.940 1.087 RESID 116 (L): H 8.846 8.846 8.789 0.057 RESID 117 (G): N 111.343 111.343 106.247 5.096 RESID 117 (G): CA 44.916 44.916 44.958 -0.042 RESID 117 (G): H 8.186 8.186 8.218 -0.032 RESID 118 (G): N 109.698 109.698 109.699 -0.001 RESID 118 (G): CA 46.111 46.111 45.700 0.410 RESID 118 (G): H 6.950 6.950 8.615 -1.665 RESID 119 (S): N 119.174 119.174 114.917 4.257 RESID 119 (S): CA 60.625 60.625 59.731 0.894 RESID 119 (S): CB 63.514 63.514 63.531 -0.017 RESID 119 (S): H 8.707 8.707 8.446 0.261 RESID 120 (T): N 110.487 110.487 110.619 -0.132 RESID 120 (T): HA 4.403 4.403 4.733 -0.330 RESID 120 (T): CA 60.078 60.078 60.368 -0.290 RESID 120 (T): CB 71.154 71.154 72.097 -0.943 RESID 120 (T): H 7.486 7.486 7.291 0.195 RESID 121 (V): N 119.656 119.656 115.939 3.717 RESID 121 (V): HA 4.902 4.902 5.031 -0.129 RESID 121 (V): CA 61.228 61.228 59.660 1.568 RESID 121 (V): CB 34.650 34.650 34.211 0.439 RESID 121 (V): H 8.019 8.019 8.015 0.004 RESID 122 (A): N 130.711 130.711 128.348 2.363 RESID 122 (A): HA 5.415 5.415 5.675 -0.260 RESID 122 (A): CA 50.630 50.630 49.596 1.034 RESID 122 (A): CB 21.779 21.779 22.546 -0.767 RESID 122 (A): H 8.566 8.566 8.738 -0.172 RESID 123 (L): N 119.768 119.768 121.830 -2.062 RESID 123 (L): HA 4.789 4.789 4.739 0.050 RESID 123 (L): C 175.144 175.144 175.034 0.110 RESID 123 (L): CA 53.241 53.241 53.935 -0.694 RESID 123 (L): CB 47.086 47.086 46.294 0.792 RESID 123 (L): H 8.614 8.614 8.790 -0.176 RESID 124 (R): N 122.522 122.522 124.278 -1.756 RESID 124 (R): HA 4.390 4.390 5.036 -0.646 RESID 124 (R): C 175.348 175.348 176.357 -1.009 RESID 124 (R): CA 57.587 57.587 54.202 3.385 RESID 124 (R): CB 31.515 31.515 31.380 0.135 RESID 124 (R): H 8.621 8.621 8.733 -0.112 RESID 125 (I): N 125.895 125.895 126.244 -0.349 RESID 125 (I): HA 4.010 4.010 4.057 -0.047 RESID 125 (I): C 177.786 177.786 176.334 1.452 RESID 125 (I): CA 63.639 63.639 62.115 1.524 RESID 125 (I): CB 38.747 38.747 38.011 0.736 RESID 125 (I): H 8.600 8.600 8.901 -0.301 RESID 126 (G): N 117.324 117.324 115.525 1.799 RESID 126 (G): C 176.688 176.688 174.117 2.571 RESID 126 (G): CA 45.499 45.499 45.196 0.303 RESID 126 (G): H 8.772 8.772 9.199 -0.427 RESID 127 (F): N 121.787 121.787 118.580 3.207 RESID 127 (F): HA 4.537 4.537 4.839 -0.302 RESID 127 (F): C 174.065 174.065 174.657 -0.592 RESID 127 (F): CA 57.652 57.652 56.925 0.727 RESID 127 (F): CB 37.185 37.185 40.230 -3.045 RESID 127 (F): H 7.972 7.972 7.538 0.434 RESID 128 (S): N 114.842 114.842 117.087 -2.245 RESID 128 (S): HA 4.238 4.238 4.459 -0.221 RESID 128 (S): CA 64.779 64.779 60.835 3.944 RESID 128 (S): CB 63.417 63.417 63.762 -0.345 RESID 128 (S): H 8.256 8.256 8.330 -0.074 RESID 129 (N): N 116.238 116.238 116.847 -0.609 RESID 129 (N): HA 4.587 4.587 4.294 0.293 RESID 129 (N): C 173.358 173.358 175.150 -1.792 RESID 129 (N): CA 53.376 53.376 54.711 -1.335 RESID 129 (N): CB 38.534 38.534 38.551 -0.017 RESID 129 (N): H 8.390 8.390 9.362 -0.972 RESID 130 (K): N 119.498 119.498 122.569 -3.071 RESID 130 (K): HA 3.653 3.653 3.858 -0.205 RESID 130 (K): C 177.507 177.507 177.933 -0.426 RESID 130 (K): CA 58.823 58.823 58.158 0.665 RESID 130 (K): CB 33.582 33.582 32.588 0.994 RESID 130 (K): H 7.850 7.850 8.181 -0.331 RESID 131 (G): N 114.608 114.608 114.813 -0.205 RESID 131 (G): C 175.721 175.721 174.082 1.639 RESID 131 (G): CA 44.498 44.498 44.961 -0.463 RESID 131 (G): H 7.986 7.986 8.116 -0.130 RESID 132 (K): N 123.722 123.722 120.221 3.501 RESID 132 (K): HA 4.585 4.585 4.582 0.003 RESID 132 (K): C 174.995 174.995 177.050 -2.055 RESID 132 (K): CA 53.241 53.241 54.608 -1.367 RESID 132 (K): CB 28.473 28.473 32.562 -4.089 RESID 132 (K): H 7.401 7.401 6.897 0.504 RESID 133 (G): N 103.872 103.872 107.979 -4.107 RESID 133 (G): C 172.781 172.781 173.587 -0.806 RESID 133 (G): CA 45.445 45.445 45.989 -0.544 RESID 133 (G): H 7.515 7.515 8.497 -0.982 RESID 134 (H): N 113.790 113.790 114.484 -0.694 RESID 134 (H): HA 4.585 4.585 4.787 -0.202 RESID 134 (H): C 173.023 173.023 172.889 0.134 RESID 134 (H): CA 54.636 54.636 53.729 0.907 RESID 134 (H): CB 33.695 33.695 31.854 1.841 RESID 134 (H): H 7.259 7.259 7.491 -0.232 RESID 135 (D): N 120.750 120.750 120.016 0.734 RESID 135 (D): HA 4.930 4.930 4.592 0.338 RESID 135 (D): CA 53.658 53.658 53.713 -0.055 RESID 135 (D): CB 42.585 42.585 40.946 1.639 RESID 135 (D): H 8.878 8.878 8.528 0.350 RESID 136 (A): N 132.148 132.148 122.505 9.643 RESID 136 (A): HA 4.930 4.930 4.585 0.345 RESID 136 (A): CA 51.840 51.840 51.451 0.389 RESID 136 (A): CB 21.141 21.141 20.614 0.527 RESID 136 (A): H 11.404 11.404 8.050 3.354 RESID 137 (I): N 119.097 119.097 121.401 -2.304 RESID 137 (I): HA 3.954 3.954 3.842 0.112 RESID 137 (I): CA 61.378 61.378 63.789 -2.411 RESID 137 (I): CB 37.922 37.922 38.338 -0.416 RESID 137 (I): H 10.832 10.832 8.367 2.465 RESID 138 (N): N 115.194 115.194 116.016 -0.822 RESID 138 (N): HA 4.804 4.804 4.910 -0.106 RESID 138 (N): C 173.990 173.990 175.202 -1.212 RESID 138 (N): CA 54.788 54.788 52.467 2.321 RESID 138 (N): CB 43.631 43.631 40.417 3.213 RESID 138 (N): H 6.590 6.590 8.044 -1.454 RESID 139 (L): N 129.081 129.081 128.186 0.895 RESID 139 (L): HA 3.429 3.429 4.135 -0.706 RESID 139 (L): CA 59.002 59.002 58.497 0.505 RESID 139 (L): CB 44.490 44.490 42.056 2.434 RESID 139 (L): H 9.463 9.463 8.816 0.647 RESID 140 (E): N 117.664 117.664 119.662 -1.998 RESID 140 (E): HA 4.048 4.048 4.027 0.021 RESID 140 (E): CA 58.727 58.727 59.971 -1.244 RESID 140 (E): CB 28.818 28.818 29.038 -0.220 RESID 140 (E): H 10.083 10.083 8.521 1.562 RESID 141 (L): N 124.566 124.566 120.962 3.604 RESID 141 (L): HA 4.029 4.029 4.142 -0.113 RESID 141 (L): C 177.358 177.358 178.012 -0.654 RESID 141 (L): CA 59.178 59.178 57.400 1.778 RESID 141 (L): CB 42.310 42.310 41.735 0.575 RESID 141 (L): H 9.539 9.539 9.051 0.488 RESID 142 (H): N 116.369 116.369 120.430 -4.061 RESID 142 (H): HA 4.020 4.020 4.092 -0.072 RESID 142 (H): CA 59.686 59.686 60.212 -0.526 RESID 142 (H): CB 28.870 28.870 30.030 -1.160 RESID 142 (H): H 7.484 7.484 8.167 -0.683 RESID 143 (E): N 113.398 113.398 117.420 -4.022 RESID 143 (E): HA 4.455 4.455 3.854 0.601 RESID 143 (E): CA 58.471 58.471 58.829 -0.358 RESID 143 (E): CB 28.903 28.903 29.058 -0.155 RESID 143 (E): H 9.064 9.064 8.528 0.536 RESID 144 (T): N 115.773 115.773 116.943 -1.170 RESID 144 (T): HA 3.717 3.717 3.971 -0.254 RESID 144 (T): CA 68.006 68.006 66.814 1.192 RESID 144 (T): CB 66.676 66.676 68.406 -1.730 RESID 144 (T): H 7.902 7.902 8.181 -0.279 RESID 145 (A): N 124.280 124.280 123.576 0.704 RESID 145 (A): HA 2.887 2.887 3.831 -0.944 RESID 145 (A): C 179.572 179.572 179.418 0.154 RESID 145 (A): CA 55.402 55.402 54.625 0.777 RESID 145 (A): CB 19.833 19.833 17.893 1.940 RESID 145 (A): H 7.686 7.686 8.201 -0.515 RESID 146 (H): N 113.103 113.103 117.255 -4.152 RESID 146 (H): HA 4.597 4.597 3.951 0.646 RESID 146 (H): CA 58.239 58.239 57.338 0.901 RESID 146 (H): CB 28.597 28.597 28.547 0.050 RESID 146 (H): H 7.046 7.046 8.047 -1.001 RESID 147 (A): N 122.065 122.065 122.134 -0.069 RESID 147 (A): HA 4.623 4.623 4.112 0.511 RESID 147 (A): CA 54.435 54.435 54.828 -0.393 RESID 147 (A): CB 18.252 18.252 18.312 -0.060 RESID 147 (A): H 7.078 7.078 7.372 -0.294 RESID 148 (I): N 119.522 119.522 119.242 0.280 RESID 148 (I): HA 3.223 3.223 3.452 -0.229 RESID 148 (I): CA 65.890 65.890 65.677 0.213 RESID 148 (I): CB 37.750 37.750 37.421 0.329 RESID 148 (I): H 8.048 8.048 7.928 0.120 RESID 149 (D): N 118.490 118.490 119.776 -1.286 RESID 149 (D): HA 3.791 3.791 3.943 -0.152 RESID 149 (D): C 176.744 176.744 178.415 -1.671 RESID 149 (D): CA 56.707 56.707 57.188 -0.480 RESID 149 (D): CB 41.799 41.799 40.537 1.262 RESID 149 (D): H 8.608 8.608 8.099 0.509 RESID 150 (H): N 112.270 112.270 117.365 -5.095 RESID 150 (H): HA 4.511 4.511 4.402 0.109 RESID 150 (H): C 175.981 175.981 177.956 -1.975 RESID 150 (H): CA 58.672 58.672 58.235 0.437 RESID 150 (H): CB 30.069 30.069 30.363 -0.294 RESID 150 (H): H 7.653 7.653 7.700 -0.047 RESID 151 (I): N 115.565 115.565 118.646 -3.081 RESID 151 (I): HA 3.574 3.574 4.063 -0.489 RESID 151 (I): C 176.762 176.762 176.727 0.035 RESID 151 (I): CA 62.559 62.559 63.598 -1.039 RESID 151 (I): CB 37.993 37.993 38.713 -0.720 RESID 151 (I): H 8.705 8.705 8.055 0.650 RESID 152 (V): N 117.023 117.023 118.812 -1.789 RESID 152 (V): HA 3.839 3.839 3.832 0.007 RESID 152 (V): C 177.153 177.153 177.129 0.024 RESID 152 (V): CA 64.449 64.449 65.676 -1.227 RESID 152 (V): CB 31.923 31.923 32.150 -0.227 RESID 152 (V): H 7.289 7.289 7.786 -0.497 RESID 153 (L): N 115.156 115.156 118.169 -3.013 RESID 153 (L): HA 4.458 4.458 4.397 0.061 RESID 153 (L): C 176.502 176.502 176.297 0.205 RESID 153 (L): CA 53.239 53.239 54.909 -1.670 RESID 153 (L): CB 41.684 41.684 41.616 0.068 RESID 153 (L): H 7.547 7.547 7.636 -0.089 RESID 154 (N): N 114.633 114.633 114.363 0.270 RESID 154 (N): HA 4.133 4.133 4.437 -0.304 RESID 154 (N): C 174.046 174.046 173.779 0.267 RESID 154 (N): CA 54.198 54.198 53.787 0.411 RESID 154 (N): CB 38.025 38.025 36.502 1.523 RESID 154 (N): H 7.167 7.167 7.807 -0.640 RESID 155 (D): N 114.010 114.010 113.754 0.256 RESID 155 (D): HA 3.836 3.836 4.402 -0.566 RESID 155 (D): C 177.153 177.153 176.634 0.519 RESID 155 (D): CA 54.958 54.958 54.961 -0.003 RESID 155 (D): CB 38.364 38.364 40.462 -2.099 RESID 155 (D): H 9.049 9.049 8.429 0.620 RESID 156 (I): N 123.991 123.991 119.860 4.131 RESID 156 (I): HA 4.054 4.054 3.698 0.356 RESID 156 (I): C 178.009 178.009 176.461 1.548 RESID 156 (I): CA 63.549 63.549 63.154 0.395 RESID 156 (I): CB 37.559 37.559 37.721 -0.162 RESID 156 (I): H 6.459 6.459 7.658 -1.199 RESID 157 (S): N 122.663 122.663 115.847 6.816 RESID 157 (S): HA 3.319 3.319 3.078 0.241 RESID 157 (S): C 177.153 177.153 175.909 1.244 RESID 157 (S): CA 60.308 60.308 60.690 -0.382 RESID 157 (S): CB 60.800 60.800 62.028 -1.228 RESID 157 (S): H 9.063 9.063 8.251 0.812 RESID 158 (K): N 116.410 116.410 120.687 -4.277 RESID 158 (K): HA 4.377 4.377 4.072 0.305 RESID 158 (K): C 177.153 177.153 177.280 -0.127 RESID 158 (K): CA 55.177 55.177 57.852 -2.675 RESID 158 (K): CB 32.322 32.322 32.189 0.133 RESID 158 (K): H 7.272 7.272 7.556 -0.284 RESID 159 (S): N 116.638 116.638 116.867 -0.229 RESID 159 (S): HA 4.349 4.349 4.630 -0.281 RESID 159 (S): C 174.921 174.921 175.335 -0.414 RESID 159 (S): CA 58.340 58.340 58.141 0.199 RESID 159 (S): CB 65.902 65.902 64.699 1.203 RESID 159 (S): H 7.961 7.961 7.907 0.054 RESID 160 (A): N 125.438 125.438 128.127 -2.689 RESID 160 (A): HA 4.051 4.051 4.017 0.034 RESID 160 (A): CA 55.490 55.490 55.356 0.134 RESID 160 (A): CB 17.891 17.891 18.305 -0.414 RESID 160 (A): H 9.104 9.104 8.912 0.192 RESID 161 (Q): N 115.908 115.908 116.874 -0.966 RESID 161 (Q): HA 4.068 4.068 4.160 -0.092 RESID 161 (Q): C 178.493 178.493 178.303 0.190 RESID 161 (Q): CA 59.003 59.003 58.319 0.684 RESID 161 (Q): CB 27.982 27.982 27.881 0.102 RESID 161 (Q): H 8.868 8.868 8.705 0.163 RESID 162 (F): N 119.341 119.341 122.399 -3.058 RESID 162 (F): HA 3.822 3.822 4.083 -0.261 RESID 162 (F): C 176.967 176.967 176.540 0.427 RESID 162 (F): CA 61.534 61.534 60.812 0.722 RESID 162 (F): CB 39.104 39.104 39.207 -0.103 RESID 162 (F): H 7.836 7.836 8.095 -0.259 RESID 163 (K): N 119.558 119.558 118.956 0.602 RESID 163 (K): HA 3.808 3.808 3.958 -0.150 RESID 163 (K): C 178.958 178.958 179.312 -0.354 RESID 163 (K): CA 60.893 60.893 58.599 2.294 RESID 163 (K): CB 31.421 31.421 31.265 0.156 RESID 163 (K): H 8.566 8.566 7.639 0.927 RESID 164 (Q): N 116.718 116.718 117.438 -0.720 RESID 164 (Q): HA 4.040 4.040 4.095 -0.055 RESID 164 (Q): C 178.344 178.344 178.448 -0.104 RESID 164 (Q): CA 58.396 58.396 58.118 0.278 RESID 164 (Q): CB 28.451 28.451 28.125 0.326 RESID 164 (Q): H 7.521 7.521 7.854 -0.333 RESID 165 (I): N 121.324 121.324 118.427 2.897 RESID 165 (I): HA 3.343 3.343 3.786 -0.443 RESID 165 (I): C 177.730 177.730 177.193 0.537 RESID 165 (I): CA 65.350 65.350 63.428 1.922 RESID 165 (I): CB 38.083 38.083 37.883 0.201 RESID 165 (I): H 6.880 6.880 7.236 -0.356 RESID 166 (F): N 121.586 121.586 121.517 0.069 RESID 166 (F): HA 3.449 3.449 3.727 -0.278 RESID 166 (F): C 177.228 177.228 176.846 0.382 RESID 166 (F): CA 59.661 59.661 61.225 -1.564 RESID 166 (F): CB 38.731 38.731 39.266 -0.535 RESID 166 (F): H 8.541 8.541 8.026 0.515 RESID 167 (A): N 121.948 121.948 120.344 1.604 RESID 167 (A): HA 3.555 3.555 4.067 -0.512 RESID 167 (A): C 178.623 178.623 178.419 0.204 RESID 167 (A): CA 54.428 54.428 54.139 0.289 RESID 167 (A): CB 17.959 17.959 18.245 -0.286 RESID 167 (A): H 8.171 8.171 8.365 -0.194 RESID 168 (K): N 115.207 115.207 118.810 -3.603 RESID 168 (K): HA 4.202 4.202 4.086 0.116 RESID 168 (K): C 178.697 178.697 177.940 0.757 RESID 168 (K): CA 57.524 57.524 58.110 -0.586 RESID 168 (K): CB 34.032 34.032 32.993 1.038 RESID 168 (K): H 6.942 6.942 7.429 -0.487 RESID 169 (E): N 116.644 116.644 115.468 1.176 RESID 169 (E): HA 4.277 4.277 4.302 -0.025 RESID 169 (E): C 176.632 176.632 176.848 -0.216 RESID 169 (E): CA 57.501 57.501 56.195 1.306 RESID 169 (E): CB 31.061 31.061 30.894 0.167 RESID 169 (E): H 8.353 8.353 7.816 0.537 RESID 170 (G): N 105.844 105.844 110.128 -4.284 RESID 170 (G): C 172.799 172.799 173.963 -1.164 RESID 170 (G): CA 45.537 45.537 45.734 -0.197 RESID 170 (G): H 7.613 7.613 7.823 -0.210 RESID 171 (R): N 114.317 114.317 113.260 1.057 RESID 171 (R): HA 4.273 4.273 4.454 -0.181 RESID 171 (R): C 179.293 179.293 177.086 2.207 RESID 171 (R): CA 55.987 55.987 56.631 -0.644 RESID 171 (R): CB 29.044 29.044 31.042 -1.998 RESID 171 (R): H 7.376 7.376 8.323 -0.947 RESID 172 (S): N 116.379 116.379 118.142 -1.763 RESID 172 (S): HA 4.238 4.238 4.375 -0.137 RESID 172 (S): C 173.506 173.506 175.770 -2.264 RESID 172 (S): CA 60.784 60.784 60.418 0.366 RESID 172 (S): CB 64.029 64.029 62.829 1.200 RESID 172 (S): H 8.010 8.010 9.057 -1.047 RESID 173 (L): N 121.770 121.770 119.888 1.882 RESID 173 (L): HA 4.437 4.437 4.025 0.412 RESID 173 (L): C 177.135 177.135 177.262 -0.127 RESID 173 (L): CA 53.196 53.196 55.023 -1.827 RESID 173 (L): CB 42.945 42.945 41.260 1.685 RESID 173 (L): H 9.088 9.088 7.950 1.138 RESID 174 (G): N 107.190 107.190 106.408 0.782 RESID 174 (G): C 172.948 172.948 175.643 -2.695 RESID 174 (G): CA 44.128 44.128 46.054 -1.926 RESID 174 (G): H 7.469 7.469 8.342 -0.873 RESID 175 (N): N 118.367 118.367 119.654 -1.287 RESID 175 (N): HA 4.470 4.470 4.863 -0.393 RESID 175 (N): CA 52.746 52.746 51.169 1.577 RESID 175 (N): CB 37.257 37.257 37.037 0.220 RESID 175 (N): H 8.703 8.703 8.544 0.159 RESID 176 (V): N 112.568 112.568 117.136 -4.568 RESID 176 (V): HA 3.465 3.465 3.849 -0.384 RESID 176 (V): C 177.265 177.265 177.141 0.124 RESID 176 (V): CA 66.565 66.565 65.356 1.209 RESID 176 (V): CB 31.630 31.630 31.539 0.091 RESID 176 (V): H 8.228 8.228 7.679 0.549 RESID 177 (N): N 117.588 117.588 118.614 -1.026 RESID 177 (N): HA 4.678 4.678 4.488 0.190 RESID 177 (N): C 173.190 173.190 176.636 -3.446 RESID 177 (N): CA 53.826 53.826 55.708 -1.882 RESID 177 (N): CB 37.790 37.790 37.865 -0.075 RESID 177 (N): H 8.642 8.642 8.615 0.027 RESID 178 (Y): N 119.568 119.568 117.415 2.153 RESID 178 (Y): HA 4.914 4.914 4.700 0.214 RESID 178 (Y): CA 59.609 59.609 58.920 0.689 RESID 178 (Y): CB 41.395 41.395 40.517 0.879 RESID 178 (Y): H 8.018 8.018 8.172 -0.154 RESID 179 (L): N 118.867 118.867 116.715 2.152 RESID 179 (L): HA 4.116 4.116 4.548 -0.432 RESID 179 (L): CA 57.857 57.857 56.430 1.427 RESID 179 (L): CB 41.804 41.804 42.066 -0.262 RESID 179 (L): H 8.437 8.437 8.173 0.264 RESID 180 (G): N 93.079 93.079 105.260 -12.181 RESID 180 (G): CA 45.666 45.666 45.956 -0.290 RESID 180 (G): H 6.538 6.538 7.780 -1.242 RESID 181 (V): N 116.071 116.071 118.960 -2.889 RESID 181 (V): HA 4.071 4.071 4.046 0.025 RESID 181 (V): C 175.014 175.014 174.811 0.203 RESID 181 (V): CA 62.661 62.661 63.011 -0.350 RESID 181 (V): CB 34.392 34.392 33.472 0.919 RESID 181 (V): H 6.878 6.878 7.508 -0.630 RESID 182 (Y): N 120.167 120.167 117.050 3.117 RESID 182 (Y): HA 5.113 5.113 4.909 0.204 RESID 182 (Y): C 173.916 173.916 173.746 0.170 RESID 182 (Y): CA 54.006 54.006 55.651 -1.645 RESID 182 (Y): CB 38.983 38.983 38.949 0.034 RESID 182 (Y): H 7.172 7.172 7.557 -0.385 RESID 183 (P): HA 3.543 3.543 4.521 -0.978 RESID 183 (P): CA 65.350 65.350 64.681 0.668 RESID 183 (P): CB 30.310 30.310 32.238 -1.928 RESID 184 (E): N 117.726 117.726 117.341 0.385 RESID 184 (E): HA 4.168 4.168 3.954 0.214 RESID 184 (E): C 180.893 180.893 178.422 2.471 RESID 184 (E): CA 59.139 59.139 59.403 -0.264 RESID 184 (E): CB 27.376 27.376 27.867 -0.491 RESID 184 (E): H 10.713 10.713 8.953 1.760 RESID 185 (E): N 120.258 120.258 119.146 1.112 RESID 185 (E): HA 4.636 4.636 4.351 0.285 RESID 185 (E): CA 57.698 57.698 58.754 -1.056 RESID 185 (E): CB 28.284 28.284 29.361 -1.077 RESID 185 (E): H 7.568 7.568 7.889 -0.321 RESID 186 (F): N 120.489 120.489 121.522 -1.033 RESID 186 (F): HA 4.425 4.425 4.329 0.096 RESID 186 (F): C 178.754 178.754 177.485 1.269 RESID 186 (F): CA 62.837 62.837 61.263 1.574 RESID 186 (F): CB 39.254 39.254 39.259 -0.005 RESID 186 (F): H 8.083 8.083 7.857 0.226 RESID 187 (F): N 119.450 119.450 120.433 -0.983 RESID 187 (F): HA 3.517 3.517 4.023 -0.506 RESID 187 (F): C 175.051 175.051 176.776 -1.725 RESID 187 (F): CA 62.817 62.817 61.722 1.095 RESID 187 (F): CB 39.434 39.434 38.937 0.497 RESID 187 (F): H 9.290 9.290 8.248 1.042 RESID 188 (A): N 120.314 120.314 121.347 -1.033 RESID 188 (A): HA 3.347 3.347 3.684 -0.337 RESID 188 (A): C 178.270 178.270 179.695 -1.425 RESID 188 (A): CA 54.429 54.429 55.158 -0.729 RESID 188 (A): CB 15.422 15.422 17.915 -2.493 RESID 188 (A): H 7.053 7.053 8.328 -1.275 RESID 189 (E): N 117.628 117.628 119.190 -1.562 RESID 189 (E): HA 4.627 4.627 4.284 0.343 RESID 189 (E): C 179.311 179.311 179.228 0.083 RESID 189 (E): CA 58.192 58.192 59.339 -1.147 RESID 189 (E): CB 30.877 30.877 29.246 1.631 RESID 189 (E): H 8.455 8.455 8.484 -0.029 RESID 190 (S): N 116.773 116.773 115.945 0.828 RESID 190 (S): HA 3.719 3.719 4.034 -0.315 RESID 190 (S): C 175.377 175.377 176.414 -1.037 RESID 190 (S): CA 63.539 63.539 61.635 1.904 RESID 190 (S): CB 61.831 61.831 62.818 -0.987 RESID 190 (S): H 8.292 8.292 8.141 0.151 RESID 191 (F): N 123.881 123.881 121.801 2.080 RESID 191 (F): HA 3.490 3.490 4.019 -0.529 RESID 191 (F): C 176.871 176.871 176.640 0.231 RESID 191 (F): CA 61.614 61.614 61.349 0.265 RESID 191 (F): CB 39.331 39.331 38.872 0.459 RESID 191 (F): H 8.204 8.204 8.340 -0.136 RESID 192 (A): N 119.956 119.956 122.332 -2.376 RESID 192 (A): HA 4.044 4.044 4.130 -0.086 RESID 192 (A): C 178.902 178.902 179.462 -0.560 RESID 192 (A): CA 55.939 55.939 55.271 0.668 RESID 192 (A): CB 17.827 17.827 18.004 -0.177 RESID 192 (A): H 7.940 7.940 8.314 -0.374 RESID 193 (Y): N 116.693 116.693 119.156 -2.463 RESID 193 (Y): HA 3.742 3.742 4.152 -0.410 RESID 193 (Y): C 178.863 178.863 178.033 0.830 RESID 193 (Y): CA 61.974 61.974 62.663 -0.689 RESID 193 (Y): CB 39.254 39.254 38.160 1.095 RESID 193 (Y): H 8.768 8.768 8.911 -0.143 RESID 194 (Y): N 118.118 118.118 120.159 -2.041 RESID 194 (Y): HA 3.456 3.456 4.003 -0.547 RESID 194 (Y): C 177.842 177.842 176.676 1.166 RESID 194 (Y): CA 61.927 61.927 61.693 0.234 RESID 194 (Y): CB 38.190 38.190 38.407 -0.217 RESID 194 (Y): H 8.578 8.578 8.128 0.450 RESID 195 (Y): N 110.741 110.741 114.039 -3.298 RESID 195 (Y): HA 4.285 4.285 4.381 -0.096 RESID 195 (Y): C 176.558 176.558 177.425 -0.867 RESID 195 (Y): CA 60.578 60.578 60.523 0.055 RESID 195 (Y): CB 40.563 40.563 39.270 1.293 RESID 195 (Y): H 7.407 7.407 7.808 -0.401 RESID 196 (L): N 123.204 123.204 118.258 4.946 RESID 196 (L): HA 3.936 3.936 4.236 -0.300 RESID 196 (L): C 175.572 175.572 176.980 -1.408 RESID 196 (L): CA 60.628 60.628 56.588 4.040 RESID 196 (L): CB 39.074 39.074 42.281 -3.207 RESID 196 (L): H 8.020 8.020 8.102 -0.082 RESID 197 (N): N 108.934 108.934 114.517 -5.583 RESID 197 (N): HA 4.531 4.531 4.918 -0.387 RESID 197 (N): C 174.400 174.400 175.879 -1.479 RESID 197 (N): CA 52.724 52.724 52.274 0.450 RESID 197 (N): CB 38.972 38.972 41.325 -2.353 RESID 197 (N): H 7.504 7.504 7.592 -0.088 RESID 198 (Q): N 115.806 115.806 121.567 -5.761 RESID 198 (Q): HA 4.762 4.762 3.937 0.825 RESID 198 (Q): C 177.953 177.953 177.583 0.370 RESID 198 (Q): CA 58.778 58.778 59.969 -1.191 RESID 198 (Q): CB 28.809 28.809 28.524 0.285 RESID 198 (Q): H 8.529 8.529 8.860 -0.331 RESID 199 (D): N 121.708 121.708 118.653 3.055 RESID 199 (D): HA 4.433 4.433 4.487 -0.054 RESID 199 (D): C 179.572 179.572 177.869 1.703 RESID 199 (D): CA 57.520 57.520 57.648 -0.128 RESID 199 (D): CB 40.797 40.797 40.142 0.655 RESID 199 (D): H 8.224 8.224 8.600 -0.376 RESID 200 (T): N 115.219 115.219 111.550 3.669 RESID 200 (T): HA 3.934 3.934 4.150 -0.216 RESID 200 (T): CA 65.926 65.926 65.718 0.208 RESID 200 (T): CB 69.726 69.726 68.281 1.445 RESID 200 (T): H 8.976 8.976 7.943 1.033 RESID 201 (N): N 124.674 124.674 121.081 3.593 RESID 201 (N): HA 4.007 4.007 4.530 -0.523 RESID 201 (N): C 176.632 176.632 177.215 -0.583 RESID 201 (N): CA 59.048 59.048 57.014 2.034 RESID 201 (N): CB 39.794 39.794 38.426 1.368 RESID 201 (N): H 8.195 8.195 8.189 0.006 RESID 202 (S): N 113.621 113.621 116.635 -3.014 RESID 202 (S): HA 4.007 4.007 4.117 -0.110 RESID 202 (S): C 177.153 177.153 176.508 0.645 RESID 202 (S): CA 61.671 61.671 61.827 -0.156 RESID 202 (S): CB 62.751 62.751 63.128 -0.377 RESID 202 (S): H 8.104 8.104 8.437 -0.333 RESID 203 (K): N 123.785 123.785 122.896 0.889 RESID 203 (K): HA 4.076 4.076 4.154 -0.078 RESID 203 (K): C 178.754 178.754 178.255 0.499 RESID 203 (K): CA 59.060 59.060 58.516 0.544 RESID 203 (K): CB 31.962 31.962 31.939 0.023 RESID 203 (K): H 8.168 8.168 8.117 0.051 RESID 204 (L): N 120.459 120.459 121.110 -0.651 RESID 204 (L): HA 3.857 3.857 3.882 -0.025 RESID 204 (L): C 176.934 176.934 178.475 -1.541 RESID 204 (L): CA 58.546 58.546 58.404 0.142 RESID 204 (L): CB 41.573 41.573 41.837 -0.264 RESID 204 (L): H 8.355 8.355 8.605 -0.250 RESID 205 (K): N 117.936 117.936 119.059 -1.123 RESID 205 (K): HA 3.054 3.054 3.973 -0.919 RESID 205 (K): C 177.376 177.376 179.025 -1.649 RESID 205 (K): CA 59.609 59.609 59.169 0.440 RESID 205 (K): CB 32.115 32.115 32.071 0.044 RESID 205 (K): H 7.679 7.679 8.235 -0.556 RESID 206 (S): N 108.602 108.602 114.519 -5.917 RESID 206 (S): HA 4.119 4.119 4.291 -0.172 RESID 206 (S): C 175.683 175.683 176.147 -0.464 RESID 206 (S): CA 60.173 60.173 60.523 -0.350 RESID 206 (S): CB 63.504 63.504 63.538 -0.034 RESID 206 (S): H 7.323 7.323 7.790 -0.467 RESID 207 (A): N 121.983 121.983 123.083 -1.100 RESID 207 (A): HA 4.297 4.297 4.184 0.113 RESID 207 (A): C 178.381 178.381 177.021 1.360 RESID 207 (A): CA 54.467 54.467 54.450 0.017 RESID 207 (A): CB 20.438 20.438 19.855 0.583 RESID 207 (A): H 8.249 8.249 8.360 -0.111 RESID 208 (C): N 113.484 113.484 115.120 -1.636 RESID 208 (C): HA 4.547 4.547 5.470 -0.923 RESID 208 (C): C 171.088 171.088 173.447 -2.359 RESID 208 (C): CA 55.009 55.009 55.664 -0.655 RESID 208 (C): CB 28.901 28.901 27.635 1.266 RESID 208 (C): H 8.628 8.628 8.348 0.280 RESID 209 (P): HA 4.338 4.338 4.391 -0.053 RESID 209 (P): CA 65.618 65.618 65.459 0.159 RESID 209 (P): CB 32.028 32.028 32.106 -0.078 RESID 210 (Q): N 122.597 122.597 116.906 5.691 RESID 210 (Q): HA 4.242 4.242 4.225 0.017 RESID 210 (Q): C 180.502 180.502 178.416 2.086 RESID 210 (Q): CA 59.678 59.678 59.089 0.589 RESID 210 (Q): CB 28.811 28.811 27.560 1.251 RESID 210 (Q): H 11.292 11.292 8.899 2.393 RESID 211 (T): N 125.894 125.894 117.927 7.967 RESID 211 (T): HA 3.715 3.715 4.297 -0.582 RESID 211 (T): CA 68.906 68.906 66.663 2.243 RESID 211 (T): CB 68.001 68.001 68.586 -0.585 RESID 211 (T): H 10.185 10.185 7.799 2.386 RESID 212 (Y): N 122.353 122.353 123.568 -1.215 RESID 212 (Y): HA 3.725 3.725 4.238 -0.513 RESID 212 (Y): C 177.135 177.135 177.367 -0.232 RESID 212 (Y): CA 63.414 63.414 62.090 1.324 RESID 212 (Y): CB 39.344 39.344 38.465 0.879 RESID 212 (Y): H 9.081 9.081 8.317 0.764 RESID 213 (S): N 112.623 112.623 114.833 -2.210 RESID 213 (S): HA 4.318 4.318 4.342 -0.024 RESID 213 (S): C 176.260 176.260 176.939 -0.679 RESID 213 (S): CA 61.818 61.818 61.039 0.779 RESID 213 (S): CB 62.752 62.752 63.048 -0.297 RESID 213 (S): H 8.164 8.164 8.095 0.069 RESID 214 (F): N 123.428 123.428 123.082 0.346 RESID 214 (F): HA 4.194 4.194 4.423 -0.229 RESID 214 (F): C 178.195 178.195 176.480 1.715 RESID 214 (F): CA 61.576 61.576 61.325 0.251 RESID 214 (F): CB 39.614 39.614 39.686 -0.072 RESID 214 (F): H 8.374 8.374 8.221 0.153 RESID 215 (L): N 119.958 119.958 119.993 -0.035 RESID 215 (L): HA 3.683 3.683 3.724 -0.041 RESID 215 (L): C 179.981 179.981 178.528 1.453 RESID 215 (L): CA 57.697 57.697 57.971 -0.274 RESID 215 (L): CB 40.784 40.784 41.483 -0.699 RESID 215 (L): H 8.444 8.444 8.640 -0.197 RESID 216 (Q): N 121.480 121.480 117.285 4.195 RESID 216 (Q): HA 3.771 3.771 3.879 -0.108 RESID 216 (Q): C 179.051 179.051 177.125 1.926 RESID 216 (Q): CA 59.225 59.225 58.807 0.418 RESID 216 (Q): CB 29.684 29.684 28.219 1.465 RESID 216 (Q): H 8.502 8.502 8.625 -0.123 RESID 217 (N): N 116.472 116.472 118.295 -1.823 RESID 217 (N): HA 4.327 4.327 4.566 -0.239 RESID 217 (N): C 177.562 177.562 178.073 -0.511 RESID 217 (N): CA 55.639 55.639 55.533 0.106 RESID 217 (N): CB 38.444 38.444 38.817 -0.373 RESID 217 (N): H 8.044 8.044 7.509 0.535 RESID 218 (L): N 121.399 121.399 122.090 -0.691 RESID 218 (L): HA 3.842 3.842 4.040 -0.198 RESID 218 (L): C 177.414 177.414 177.377 0.037 RESID 218 (L): CA 56.948 56.948 57.186 -0.238 RESID 218 (L): CB 42.894 42.894 42.008 0.887 RESID 218 (L): H 7.589 7.589 7.697 -0.108 RESID 219 (A): N 117.806 117.806 117.976 -0.170 RESID 219 (A): HA 3.891 3.891 4.381 -0.490 RESID 219 (A): C 176.409 176.409 177.001 -0.592 RESID 219 (A): CA 52.398 52.398 51.635 0.763 RESID 219 (A): CB 18.638 18.638 18.360 0.278 RESID 219 (A): H 6.789 6.789 7.786 -0.997 N HA C CA CB H RESID 30 (T): -1.809 0.135 -0.244 -2.600 0.605 -0.203 RESID 31 (I): 0.396 -0.058 -0.388 -0.259 -0.546 0.172 RESID 32 (Q): 1.083 -0.145 -0.274 0.069 0.133 0.251 RESID 33 (Q): -0.613 0.090 0.244 -0.111 -0.573 -0.298 RESID 34 (N): 1.591 -0.137 0.622 0.270 -1.034 0.021 RESID 35 (K): 2.004 -0.221 1.077 0.922 -0.730 0.337 RESID 36 (D): 2.208 -0.122 2.264 0.312 -1.168 0.472 RESID 37 (T): 4.117 -0.326 0.410 0.859 -1.204 0.486 RESID 38 (L): -1.500 -0.073 0.549 0.498 -0.351 0.330 RESID 39 (S): 2.564 0.204 -0.485 0.453 -0.256 0.236 RESID 40 (Q): -0.506 0.243 -1.768 -2.241 0.197 -0.546 RESID 41 (I): 5.488 -0.048 -0.191 1.464 1.472 -0.002 RESID 42 (V): -2.486 -0.313 0.656 1.703 -1.720 0.159 RESID 43 (V): 2.518 -0.285 1.110 0.835 -1.089 -0.146 RESID 44 (F): -1.826 -0.195 -1.264 1.101 -0.317 -0.041 RESID 45 (P): ----- 0.061 ----- -0.564 -0.528 ----- RESID 46 (T): -5.554 -0.070 0.980 0.177 2.074 -0.500 RESID 47 (G): 0.254 ----- 1.247 -0.620 ----- 0.594 RESID 48 (N): ----- -0.140 ----- -0.461 -0.464 ----- RESID 49 (Y): 0.071 0.027 -0.558 -0.454 -1.856 -0.218 RESID 50 (D): -4.484 -0.140 -1.685 -0.791 -0.550 0.091 RESID 51 (K): 3.379 0.023 -0.167 0.389 0.343 0.003 RESID 52 (N): 0.041 -0.230 0.957 0.360 -0.782 0.150 RESID 53 (E): 0.735 0.260 0.086 -2.127 -1.126 -0.113 RESID 54 (A): 0.040 0.047 -0.168 0.030 0.132 0.311 RESID 55 (N): -3.334 -0.018 0.473 -0.742 -0.894 -0.128 RESID 56 (A): 1.639 0.015 0.588 0.436 -0.301 -0.262 RESID 57 (M): -2.095 0.052 0.333 -0.049 1.772 -0.231 RESID 58 (V): 0.384 -0.207 -0.693 0.763 -0.110 -0.509 RESID 59 (N): -1.529 -0.240 0.768 -0.383 -0.950 -0.237 RESID 60 (R): 0.232 0.006 1.348 1.823 0.633 -0.551 RESID 61 (L): 1.125 -0.381 -1.023 0.405 0.567 -0.108 RESID 62 (A): -4.700 -0.266 -3.585 -1.131 -0.651 -0.397 RESID 63 (N): -0.801 0.068 0.995 -1.473 0.673 -0.515 RESID 64 (I): 2.241 -1.273 -2.554 0.400 -0.701 0.167 RESID 65 (D): ----- -0.426 ----- 2.451 -1.246 -2.515 RESID 66 (G): 2.641 ----- -0.179 1.639 ----- 0.481 RESID 67 (K): -2.204 0.053 1.898 0.234 -0.476 0.461 RESID 68 (Y): -0.407 -0.307 1.516 0.182 -0.373 -0.006 RESID 69 (L): -5.940 0.160 -0.386 -0.169 0.446 0.027 RESID 70 (N): 0.051 -0.048 0.839 0.028 -0.851 0.489 RESID 71 (A): -1.699 0.140 0.701 0.015 0.943 -0.195 RESID 72 (L): 1.641 -0.090 -0.323 0.803 -0.898 -0.195 RESID 73 (K): -0.900 0.163 0.974 -0.076 -0.245 0.020 RESID 74 (Q): 2.570 -0.151 -0.590 0.415 -0.056 0.068 RESID 75 (N): -1.017 -0.186 -1.241 0.769 1.278 -0.110 RESID 76 (N): 0.557 0.097 -0.440 0.119 -0.122 0.036 RESID 77 (L): 0.397 -0.067 0.321 -0.155 -1.469 0.157 RESID 78 (K): 1.471 0.169 ----- -0.885 -2.609 -0.230 RESID 79 (I): 1.056 -0.304 -0.433 1.345 2.076 -0.564 RESID 80 (K): -1.264 -0.496 -0.277 1.259 -0.936 -0.456 RESID 81 (L): -2.383 0.189 0.718 -1.440 -1.540 -0.553 RESID 82 (L): -1.636 -0.090 1.187 -0.998 -1.743 -0.119 RESID 83 (S): -1.442 -0.073 0.167 -0.080 -0.279 0.325 RESID 84 (G): 2.856 ----- -1.409 -0.169 ----- -0.368 RESID 85 (K): -3.863 -0.375 1.576 0.713 0.947 -0.184 RESID 86 (L): -1.323 -0.674 -0.626 1.019 0.344 0.504 RESID 87 (T): -12.814 -0.821 -2.216 -3.350 -0.270 -2.307 RESID 88 (D): -3.015 -0.058 1.132 -0.060 -0.482 -0.472 RESID 89 (E): -1.648 -0.086 -0.091 -0.769 0.453 -0.641 RESID 90 (K): 0.319 -0.137 0.688 0.795 0.103 -0.026 RESID 91 (E): -0.268 -0.098 -0.902 0.727 -0.863 1.461 RESID 92 (Y): -0.864 -0.086 -0.143 0.352 -0.815 -0.594 RESID 93 (A): 2.000 -0.200 3.337 0.983 -1.224 -0.248 RESID 94 (Y): 3.983 -0.381 0.577 3.285 -1.780 0.258 RESID 95 (L): 0.776 -0.432 0.350 0.445 -1.245 -0.396 RESID 96 (K): 0.694 -0.023 1.030 -0.362 0.386 -0.615 RESID 97 (G): 8.515 ----- -1.207 1.284 ----- 1.377 RESID 98 (V): 3.156 -0.045 -0.623 0.352 -0.373 0.681 RESID 99 (V): 2.547 -0.495 -0.648 1.553 0.958 0.484 RESID 100 (P): ----- -0.467 ----- 0.131 -0.736 ----- RESID 101 (K): 1.870 0.130 -0.284 -0.194 -0.476 -0.078 RESID 102 (G): 2.298 ----- 0.364 -0.355 ----- 0.361 RESID 103 (W): 0.192 -0.178 0.507 0.335 -1.656 0.247 RESID 104 (E): 4.594 -0.133 -0.662 1.941 -0.810 1.159 RESID 105 (G): ----- ----- ----- -0.241 ----- ----- RESID 106 (T): -8.223 0.040 0.435 1.031 2.846 -0.190 RESID 107 (G): 0.882 ----- -0.962 -0.279 ----- 0.503 RESID 108 (K): 0.477 0.186 0.223 -0.552 1.655 0.251 RESID 109 (T): -3.162 -0.307 0.211 0.115 0.711 0.362 RESID 110 (W): -2.667 -0.255 -1.412 0.064 0.849 0.321 RESID 111 (D): -4.320 -0.130 ----- -0.698 0.534 -0.104 RESID 112 (D): -2.769 0.040 0.089 -0.132 1.406 0.127 RESID 113 (V): 3.475 -0.104 1.532 0.200 -2.270 0.098 RESID 114 (P): ----- -0.178 ----- 0.489 0.071 ----- RESID 115 (G): -1.632 ----- ----- 0.620 ----- -0.697 RESID 116 (L): 4.545 -0.642 ----- 1.923 1.087 0.057 RESID 117 (G): 5.096 ----- ----- -0.042 ----- -0.032 RESID 118 (G): -0.001 ----- ----- 0.410 ----- -1.665 RESID 119 (S): 4.257 ----- ----- 0.894 -0.017 0.261 RESID 120 (T): -0.132 -0.330 ----- -0.290 -0.943 0.195 RESID 121 (V): 3.717 -0.129 ----- 1.568 0.439 0.004 RESID 122 (A): 2.363 -0.260 ----- 1.034 -0.767 -0.172 RESID 123 (L): -2.062 0.050 0.110 -0.694 0.792 -0.176 RESID 124 (R): -1.756 -0.646 -1.009 3.385 0.135 -0.112 RESID 125 (I): -0.349 -0.047 1.452 1.524 0.736 -0.301 RESID 126 (G): 1.799 ----- 2.571 0.303 ----- -0.427 RESID 127 (F): 3.207 -0.302 -0.592 0.727 -3.045 0.434 RESID 128 (S): -2.245 -0.221 ----- 3.944 -0.345 -0.074 RESID 129 (N): -0.609 0.293 -1.792 -1.335 -0.017 -0.972 RESID 130 (K): -3.071 -0.205 -0.426 0.665 0.994 -0.331 RESID 131 (G): -0.205 ----- 1.639 -0.463 ----- -0.130 RESID 132 (K): 3.501 0.003 -2.055 -1.367 -4.089 0.504 RESID 133 (G): -4.107 ----- -0.806 -0.544 ----- -0.982 RESID 134 (H): -0.694 -0.202 0.134 0.907 1.841 -0.232 RESID 135 (D): 0.734 0.338 ----- -0.055 1.639 0.350 RESID 136 (A): 9.643 0.345 ----- 0.389 0.527 3.354 RESID 137 (I): -2.304 0.112 ----- -2.411 -0.416 2.465 RESID 138 (N): -0.822 -0.106 -1.212 2.321 3.213 -1.454 RESID 139 (L): 0.895 -0.706 ----- 0.505 2.434 0.647 RESID 140 (E): -1.998 0.021 ----- -1.244 -0.220 1.562 RESID 141 (L): 3.604 -0.113 -0.654 1.778 0.575 0.488 RESID 142 (H): -4.061 -0.072 ----- -0.526 -1.160 -0.683 RESID 143 (E): -4.022 0.601 ----- -0.358 -0.155 0.536 RESID 144 (T): -1.170 -0.254 ----- 1.192 -1.730 -0.279 RESID 145 (A): 0.704 -0.944 0.154 0.777 1.940 -0.515 RESID 146 (H): -4.152 0.646 ----- 0.901 0.050 -1.001 RESID 147 (A): -0.069 0.511 ----- -0.393 -0.060 -0.294 RESID 148 (I): 0.280 -0.229 ----- 0.213 0.329 0.120 RESID 149 (D): -1.286 -0.152 -1.671 -0.480 1.262 0.509 RESID 150 (H): -5.095 0.109 -1.975 0.437 -0.294 -0.047 RESID 151 (I): -3.081 -0.489 0.035 -1.039 -0.720 0.650 RESID 152 (V): -1.789 0.007 0.024 -1.227 -0.227 -0.497 RESID 153 (L): -3.013 0.061 0.205 -1.670 0.068 -0.089 RESID 154 (N): 0.270 -0.304 0.267 0.411 1.523 -0.640 RESID 155 (D): 0.256 -0.566 0.519 -0.003 -2.099 0.620 RESID 156 (I): 4.131 0.356 1.548 0.395 -0.162 -1.199 RESID 157 (S): 6.816 0.241 1.244 -0.382 -1.228 0.812 RESID 158 (K): -4.277 0.305 -0.127 -2.675 0.133 -0.284 RESID 159 (S): -0.229 -0.281 -0.414 0.199 1.203 0.054 RESID 160 (A): -2.689 0.034 ----- 0.134 -0.414 0.192 RESID 161 (Q): -0.966 -0.092 0.190 0.684 0.102 0.163 RESID 162 (F): -3.058 -0.261 0.427 0.722 -0.103 -0.259 RESID 163 (K): 0.602 -0.150 -0.354 2.294 0.156 0.927 RESID 164 (Q): -0.720 -0.055 -0.104 0.278 0.326 -0.333 RESID 165 (I): 2.897 -0.443 0.537 1.922 0.201 -0.356 RESID 166 (F): 0.069 -0.278 0.382 -1.564 -0.535 0.515 RESID 167 (A): 1.604 -0.512 0.204 0.289 -0.286 -0.194 RESID 168 (K): -3.603 0.116 0.757 -0.586 1.038 -0.487 RESID 169 (E): 1.176 -0.025 -0.216 1.306 0.167 0.537 RESID 170 (G): -4.284 ----- -1.164 -0.197 ----- -0.210 RESID 171 (R): 1.057 -0.181 2.207 -0.644 -1.998 -0.947 RESID 172 (S): -1.763 -0.137 -2.264 0.366 1.200 -1.047 RESID 173 (L): 1.882 0.412 -0.127 -1.827 1.685 1.138 RESID 174 (G): 0.782 ----- -2.695 -1.926 ----- -0.873 RESID 175 (N): -1.287 -0.393 ----- 1.577 0.220 0.159 RESID 176 (V): -4.568 -0.384 0.124 1.209 0.091 0.549 RESID 177 (N): -1.026 0.190 -3.446 -1.882 -0.075 0.027 RESID 178 (Y): 2.153 0.214 ----- 0.689 0.879 -0.154 RESID 179 (L): 2.152 -0.432 ----- 1.427 -0.262 0.264 RESID 180 (G): -12.181 ----- ----- -0.290 ----- -1.242 RESID 181 (V): -2.889 0.025 0.203 -0.350 0.919 -0.630 RESID 182 (Y): 3.117 0.204 0.170 -1.645 0.034 -0.385 RESID 183 (P): ----- -0.978 ----- 0.668 -1.928 ----- RESID 184 (E): 0.385 0.214 2.471 -0.264 -0.491 1.760 RESID 185 (E): 1.112 0.285 ----- -1.056 -1.077 -0.321 RESID 186 (F): -1.033 0.096 1.269 1.574 -0.005 0.226 RESID 187 (F): -0.983 -0.506 -1.725 1.095 0.497 1.042 RESID 188 (A): -1.033 -0.337 -1.425 -0.729 -2.493 -1.275 RESID 189 (E): -1.562 0.343 0.083 -1.147 1.631 -0.029 RESID 190 (S): 0.828 -0.315 -1.037 1.904 -0.987 0.151 RESID 191 (F): 2.080 -0.529 0.231 0.265 0.459 -0.136 RESID 192 (A): -2.376 -0.086 -0.560 0.668 -0.177 -0.374 RESID 193 (Y): -2.463 -0.410 0.830 -0.689 1.095 -0.143 RESID 194 (Y): -2.041 -0.547 1.166 0.234 -0.217 0.450 RESID 195 (Y): -3.298 -0.096 -0.867 0.055 1.293 -0.401 RESID 196 (L): 4.946 -0.300 -1.408 4.040 -3.207 -0.082 RESID 197 (N): -5.583 -0.387 -1.479 0.450 -2.353 -0.088 RESID 198 (Q): -5.761 0.825 0.370 -1.191 0.285 -0.331 RESID 199 (D): 3.055 -0.054 1.703 -0.128 0.655 -0.376 RESID 200 (T): 3.669 -0.216 ----- 0.208 1.445 1.033 RESID 201 (N): 3.593 -0.523 -0.583 2.034 1.368 0.006 RESID 202 (S): -3.014 -0.110 0.645 -0.156 -0.377 -0.333 RESID 203 (K): 0.889 -0.078 0.499 0.544 0.023 0.051 RESID 204 (L): -0.651 -0.025 -1.541 0.142 -0.264 -0.250 RESID 205 (K): -1.123 -0.919 -1.649 0.440 0.044 -0.556 RESID 206 (S): -5.917 -0.172 -0.464 -0.350 -0.034 -0.467 RESID 207 (A): -1.100 0.113 1.360 0.017 0.583 -0.111 RESID 208 (C): -1.636 -0.923 -2.359 -0.655 1.266 0.280 RESID 209 (P): ----- -0.053 ----- 0.159 -0.078 ----- RESID 210 (Q): 5.691 0.017 2.086 0.589 1.251 2.393 RESID 211 (T): 7.967 -0.582 ----- 2.243 -0.585 2.386 RESID 212 (Y): -1.215 -0.513 -0.232 1.324 0.879 0.764 RESID 213 (S): -2.210 -0.024 -0.679 0.779 -0.297 0.069 RESID 214 (F): 0.346 -0.229 1.715 0.251 -0.072 0.153 RESID 215 (L): -0.035 -0.041 1.453 -0.274 -0.699 -0.197 RESID 216 (Q): 4.195 -0.108 1.926 0.418 1.465 -0.123 RESID 217 (N): -1.823 -0.239 -0.511 0.106 -0.373 0.535 RESID 218 (L): -0.691 -0.198 0.037 -0.238 0.887 -0.108 RESID 219 (A): -0.170 -0.490 -0.592 0.763 0.278 -0.997 DATA CS_STAT_INFO N RMS: 3.142 ppm Count: 183 Average Difference: 0.232 +/- 3.142 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 205 Average Difference: 0.107 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.173 ppm Count: 153 Average Difference: 0.015 +/- 1.177 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 191 Average Difference: -0.200 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 175 Average Difference: 0.072 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 184 Average Difference: -0.005 +/- 0.709 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 116.557 -0.171 RESID 29 (T): HA 4.221 4.221 4.051 0.170 RESID 29 (T): C 176.111 176.111 176.313 -0.202 RESID 29 (T): CA 64.034 64.034 65.861 -1.827 RESID 29 (T): CB 68.958 68.958 68.676 0.282 RESID 29 (T): H 8.428 8.428 8.093 0.335 RESID 30 (T): N 116.312 116.312 117.102 -0.790 RESID 30 (T): HA 4.111 4.111 4.069 0.042 RESID 30 (T): C 175.925 175.925 176.181 -0.256 RESID 30 (T): CA 64.324 64.324 67.038 -2.714 RESID 30 (T): CB 69.180 69.180 68.507 0.673 RESID 30 (T): H 8.171 8.171 7.928 0.243 RESID 31 (I): N 121.502 121.502 120.682 0.820 RESID 31 (I): HA 3.796 3.796 4.141 -0.345 RESID 31 (I): C 177.823 177.823 178.672 -0.849 RESID 31 (I): CA 64.297 64.297 62.024 2.273 RESID 31 (I): CB 37.118 37.118 36.248 0.870 RESID 31 (I): H 7.928 7.928 7.554 0.374 RESID 32 (Q): N 119.789 119.789 119.362 0.427 RESID 32 (Q): HA 3.868 3.868 3.995 -0.127 RESID 32 (Q): C 178.493 178.493 178.698 -0.205 RESID 32 (Q): CA 59.085 59.085 59.292 -0.207 RESID 32 (Q): CB 28.306 28.306 28.425 -0.119 RESID 32 (Q): H 8.089 8.089 8.519 -0.430 RESID 33 (Q): N 119.307 119.307 118.559 0.748 RESID 33 (Q): HA 4.114 4.114 4.110 0.004 RESID 33 (Q): C 178.697 178.697 178.258 0.439 RESID 33 (Q): CA 58.895 58.895 58.506 0.389 RESID 33 (Q): CB 28.105 28.105 28.534 -0.429 RESID 33 (Q): H 8.137 8.137 8.489 -0.352 RESID 34 (N): N 119.981 119.981 119.909 0.072 RESID 34 (N): HA 4.362 4.362 4.558 -0.196 RESID 34 (N): C 178.325 178.325 177.533 0.792 RESID 34 (N): CA 55.425 55.425 55.367 0.058 RESID 34 (N): CB 36.977 36.977 38.218 -1.240 RESID 34 (N): H 8.415 8.415 8.289 0.126 RESID 35 (K): N 121.518 121.518 119.369 2.149 RESID 35 (K): HA 3.832 3.832 4.119 -0.287 RESID 35 (K): C 179.349 179.349 178.100 1.249 RESID 35 (K): CA 60.893 60.893 59.265 1.628 RESID 35 (K): CB 31.599 31.599 32.527 -0.928 RESID 35 (K): H 8.702 8.702 8.284 0.418 RESID 36 (D): N 122.322 122.322 118.980 3.342 RESID 36 (D): HA 4.446 4.446 4.493 -0.047 RESID 36 (D): C 180.130 180.130 177.839 2.291 RESID 36 (D): CA 57.748 57.748 57.183 0.565 RESID 36 (D): CB 39.817 39.817 40.875 -1.058 RESID 36 (D): H 8.175 8.175 7.502 0.673 RESID 37 (T): N 121.354 121.354 117.349 4.005 RESID 37 (T): HA 3.843 3.843 4.030 -0.187 RESID 37 (T): C 176.949 176.949 176.674 0.275 RESID 37 (T): CA 67.086 67.086 66.746 0.340 RESID 37 (T): CB 67.656 67.656 68.771 -1.115 RESID 37 (T): H 8.507 8.507 7.835 0.672 RESID 38 (L): N 119.940 119.940 120.367 -0.427 RESID 38 (L): HA 3.948 3.948 3.996 -0.048 RESID 38 (L): C 178.790 178.790 178.118 0.672 RESID 38 (L): CA 58.147 58.147 57.747 0.400 RESID 38 (L): CB 41.414 41.414 41.566 -0.152 RESID 38 (L): H 8.688 8.688 8.596 0.092 RESID 39 (S): N 116.718 116.718 112.615 4.103 RESID 39 (S): HA 4.404 4.404 4.190 0.214 RESID 39 (S): C 175.739 175.739 175.912 -0.173 RESID 39 (S): CA 61.659 61.659 60.789 0.870 RESID 39 (S): CB 62.751 62.751 63.165 -0.414 RESID 39 (S): H 8.220 8.220 7.757 0.463 RESID 40 (Q): N 118.085 118.085 117.780 0.305 RESID 40 (Q): HA 4.420 4.420 4.236 0.184 RESID 40 (Q): C 175.776 175.776 177.270 -1.494 RESID 40 (Q): CA 55.942 55.942 57.912 -1.970 RESID 40 (Q): CB 29.351 29.351 29.087 0.264 RESID 40 (Q): H 7.492 7.492 7.850 -0.358 RESID 41 (I): N 115.794 115.794 110.725 5.069 RESID 41 (I): HA 4.332 4.332 4.423 -0.091 RESID 41 (I): C 174.455 174.455 174.578 -0.123 RESID 41 (I): CA 62.334 62.334 61.039 1.295 RESID 41 (I): CB 41.413 41.413 40.055 1.358 RESID 41 (I): H 7.520 7.520 7.529 -0.009 RESID 42 (V): N 120.293 120.293 122.625 -2.332 RESID 42 (V): HA 4.476 4.476 4.857 -0.381 RESID 42 (V): C 175.683 175.683 175.388 0.295 RESID 42 (V): CA 62.351 62.351 60.079 2.272 RESID 42 (V): CB 31.716 31.716 33.839 -2.123 RESID 42 (V): H 8.052 8.052 7.778 0.274 RESID 43 (V): N 129.863 129.863 128.723 1.140 RESID 43 (V): HA 4.146 4.146 4.367 -0.221 RESID 43 (V): C 174.995 174.995 174.781 0.214 RESID 43 (V): CA 61.044 61.044 61.123 -0.079 RESID 43 (V): CB 33.869 33.869 33.632 0.237 RESID 43 (V): H 8.865 8.865 9.080 -0.215 RESID 44 (F): N 126.292 126.292 127.684 -1.392 RESID 44 (F): HA 4.420 4.420 4.628 -0.208 RESID 44 (F): C 173.376 173.376 173.965 -0.589 RESID 44 (F): CA 56.797 56.797 56.196 0.601 RESID 44 (F): CB 37.723 37.723 38.638 -0.915 RESID 44 (F): H 8.624 8.624 8.626 -0.002 RESID 45 (P): HA 4.592 4.592 4.547 0.045 RESID 45 (P): CA 62.577 62.577 62.663 -0.086 RESID 45 (P): CB 31.511 31.511 32.013 -0.502 RESID 46 (T): N 110.574 110.574 113.882 -3.308 RESID 46 (T): HA 4.366 4.366 4.193 0.173 RESID 46 (T): C 175.620 175.620 175.044 0.576 RESID 46 (T): CA 62.019 62.019 63.962 -1.943 RESID 46 (T): CB 69.784 69.784 69.294 0.490 RESID 46 (T): H 8.258 8.258 8.453 -0.195 RESID 47 (G): N 110.375 110.375 110.635 -0.260 RESID 47 (G): C 173.358 173.358 172.880 0.478 RESID 47 (G): CA 44.476 44.476 44.361 0.115 RESID 47 (G): H 8.077 8.077 8.093 -0.016 RESID 48 (N): HA 4.680 4.680 4.831 -0.151 RESID 48 (N): CA 53.740 53.740 53.552 0.188 RESID 48 (N): CB 38.528 38.528 39.096 -0.568 RESID 49 (Y): N 118.289 118.289 119.675 -1.386 RESID 49 (Y): HA 4.698 4.698 4.872 -0.174 RESID 49 (Y): C 172.874 172.874 173.969 -1.095 RESID 49 (Y): CA 55.897 55.897 56.480 -0.584 RESID 49 (Y): CB 39.307 39.307 40.519 -1.212 RESID 49 (Y): H 7.747 7.747 8.176 -0.429 RESID 50 (D): N 118.670 118.670 123.985 -5.315 RESID 50 (D): HA 4.497 4.497 4.635 -0.138 RESID 50 (D): C 175.479 175.479 177.046 -1.567 RESID 50 (D): CA 53.106 53.106 54.530 -1.424 RESID 50 (D): CB 39.654 39.654 40.463 -0.809 RESID 50 (D): H 8.869 8.869 8.810 0.059 RESID 51 (K): N 128.533 128.533 123.923 4.610 RESID 51 (K): HA 3.870 3.870 4.014 -0.144 RESID 51 (K): C 178.623 178.623 178.088 0.535 RESID 51 (K): CA 59.363 59.363 59.637 -0.274 RESID 51 (K): CB 32.232 32.232 32.084 0.148 RESID 51 (K): H 7.997 7.997 7.909 0.088 RESID 52 (N): N 117.129 117.129 116.431 0.698 RESID 52 (N): HA 4.441 4.441 4.647 -0.206 RESID 52 (N): C 178.325 178.325 177.814 0.511 RESID 52 (N): CA 56.257 56.257 55.680 0.577 RESID 52 (N): CB 37.753 37.753 37.831 -0.078 RESID 52 (N): H 8.194 8.194 8.539 -0.345 RESID 53 (E): N 123.137 123.137 121.565 1.572 RESID 53 (E): HA 4.392 4.392 4.332 0.060 RESID 53 (E): C 178.437 178.437 178.152 0.285 RESID 53 (E): CA 57.385 57.385 58.812 -1.427 RESID 53 (E): CB 28.631 28.631 29.561 -0.930 RESID 53 (E): H 8.005 8.005 7.896 0.109 RESID 54 (A): N 121.708 121.708 122.919 -1.211 RESID 54 (A): HA 4.164 4.164 3.980 0.184 RESID 54 (A): C 179.080 179.080 179.647 -0.567 RESID 54 (A): CA 55.653 55.653 55.693 -0.040 RESID 54 (A): CB 18.717 18.717 18.355 0.362 RESID 54 (A): H 8.428 8.428 8.691 -0.263 RESID 55 (N): N 114.227 114.227 117.689 -3.462 RESID 55 (N): HA 4.483 4.483 4.540 -0.057 RESID 55 (N): C 177.637 177.637 177.447 0.190 RESID 55 (N): CA 55.932 55.932 55.883 0.049 RESID 55 (N): CB 37.830 37.830 38.076 -0.246 RESID 55 (N): H 8.259 8.259 8.133 0.126 RESID 56 (A): N 124.291 124.291 122.778 1.513 RESID 56 (A): HA 4.142 4.142 4.065 0.077 RESID 56 (A): C 180.223 180.223 179.672 0.551 RESID 56 (A): CA 55.383 55.383 55.077 0.306 RESID 56 (A): CB 17.921 17.921 18.205 -0.284 RESID 56 (A): H 7.923 7.923 7.986 -0.063 RESID 57 (M): N 117.868 117.868 119.028 -1.160 RESID 57 (M): HA 4.149 4.149 4.070 0.079 RESID 57 (M): C 178.623 178.623 178.367 0.256 RESID 57 (M): CA 59.273 59.273 59.365 -0.092 RESID 57 (M): CB 34.742 34.742 32.926 1.816 RESID 57 (M): H 7.947 7.947 8.314 -0.367 RESID 58 (V): N 118.931 118.931 118.467 0.464 RESID 58 (V): HA 3.387 3.387 3.578 -0.191 RESID 58 (V): C 177.265 177.265 177.875 -0.610 RESID 58 (V): CA 67.555 67.555 66.598 0.957 RESID 58 (V): CB 31.151 31.151 31.160 -0.009 RESID 58 (V): H 7.757 7.757 8.241 -0.484 RESID 59 (N): N 117.092 117.092 118.653 -1.561 RESID 59 (N): HA 4.215 4.215 4.493 -0.278 RESID 59 (N): C 178.139 178.139 177.378 0.761 RESID 59 (N): CA 56.197 56.197 56.560 -0.364 RESID 59 (N): CB 37.813 37.813 38.849 -1.036 RESID 59 (N): H 8.290 8.290 8.418 -0.128 RESID 60 (R): N 119.679 119.679 119.663 0.016 RESID 60 (R): HA 4.103 4.103 4.014 0.089 RESID 60 (R): C 179.734 179.734 178.668 1.066 RESID 60 (R): CA 60.789 60.789 59.450 1.339 RESID 60 (R): CB 30.898 30.898 30.275 0.623 RESID 60 (R): H 7.739 7.739 8.334 -0.595 RESID 61 (L): N 119.644 119.644 117.606 2.038 RESID 61 (L): HA 3.842 3.842 4.326 -0.484 RESID 61 (L): C 177.786 177.786 178.276 -0.490 RESID 61 (L): CA 57.799 57.799 56.415 1.384 RESID 61 (L): CB 42.585 42.585 42.048 0.536 RESID 61 (L): H 8.027 8.027 8.076 -0.049 RESID 62 (A): N 117.508 117.508 122.082 -4.574 RESID 62 (A): HA 3.775 3.775 4.140 -0.365 RESID 62 (A): C 175.981 175.981 178.975 -2.994 RESID 62 (A): CA 53.466 53.466 54.337 -0.872 RESID 62 (A): CB 17.557 17.557 18.372 -0.815 RESID 62 (A): H 7.817 7.817 8.089 -0.272 RESID 63 (N): N 114.803 114.803 115.253 -0.450 RESID 63 (N): HA 4.596 4.596 4.655 -0.059 RESID 63 (N): C 177.060 177.060 175.111 1.949 RESID 63 (N): CA 53.748 53.748 54.782 -1.034 RESID 63 (N): CB 39.344 39.344 38.730 0.614 RESID 63 (N): H 7.384 7.384 7.713 -0.329 RESID 64 (I): N 119.980 119.980 117.097 2.883 RESID 64 (I): HA 2.389 2.389 3.767 -1.378 RESID 64 (I): C 173.581 173.581 174.877 -1.296 RESID 64 (I): CA 63.025 63.025 58.946 4.080 RESID 64 (I): CB 37.345 37.345 36.997 0.348 RESID 64 (I): H 7.580 7.580 7.158 0.422 RESID 65 (D): HA 4.267 4.267 4.444 -0.177 RESID 65 (D): CA 56.260 56.260 54.959 1.300 RESID 65 (D): CB 43.035 43.035 41.834 1.201 RESID 65 (D): H 5.020 5.020 7.640 -2.620 RESID 66 (G): N 113.164 113.164 112.732 0.432 RESID 66 (G): C 175.423 175.423 175.690 -0.267 RESID 66 (G): CA 48.067 48.067 47.117 0.950 RESID 66 (G): H 9.138 9.138 8.931 0.207 RESID 67 (K): N 120.670 120.670 121.951 -1.281 RESID 67 (K): HA 3.974 3.974 3.881 0.093 RESID 67 (K): C 180.391 180.391 178.024 2.367 RESID 67 (K): CA 59.498 59.498 58.722 0.776 RESID 67 (K): CB 31.691 31.691 31.794 -0.103 RESID 67 (K): H 9.108 9.108 7.656 1.452 RESID 68 (Y): N 116.278 116.278 117.485 -1.207 RESID 68 (Y): HA 4.422 4.422 4.577 -0.155 RESID 68 (Y): C 178.288 178.288 177.560 0.728 RESID 68 (Y): CA 58.553 58.553 59.454 -0.901 RESID 68 (Y): CB 38.083 38.083 38.687 -0.604 RESID 68 (Y): H 7.214 7.214 7.539 -0.325 RESID 69 (L): N 116.701 116.701 120.906 -4.205 RESID 69 (L): HA 3.806 3.806 3.903 -0.097 RESID 69 (L): C 178.344 178.344 178.853 -0.509 RESID 69 (L): CA 58.003 58.003 58.581 -0.578 RESID 69 (L): CB 41.414 41.414 41.467 -0.053 RESID 69 (L): H 7.111 7.111 8.384 -1.273 RESID 70 (N): N 116.788 116.788 116.478 0.310 RESID 70 (N): HA 4.221 4.221 4.355 -0.134 RESID 70 (N): C 177.432 177.432 176.782 0.650 RESID 70 (N): CA 56.482 56.482 56.212 0.270 RESID 70 (N): CB 37.925 37.925 38.316 -0.391 RESID 70 (N): H 8.900 8.900 8.289 0.611 RESID 71 (A): N 121.526 121.526 122.981 -1.455 RESID 71 (A): HA 4.234 4.234 4.146 0.088 RESID 71 (A): C 180.837 180.837 179.797 1.040 RESID 71 (A): CA 54.952 54.952 54.824 0.128 RESID 71 (A): CB 19.362 19.362 18.403 0.959 RESID 71 (A): H 7.214 7.214 7.698 -0.484 RESID 72 (L): N 120.223 120.223 118.836 1.387 RESID 72 (L): HA 3.786 3.786 3.878 -0.092 RESID 72 (L): C 178.474 178.474 178.742 -0.268 RESID 72 (L): CA 58.426 58.426 57.687 0.739 RESID 72 (L): CB 40.610 40.610 41.561 -0.951 RESID 72 (L): H 8.165 8.165 8.278 -0.113 RESID 73 (K): N 119.642 119.642 120.584 -0.942 RESID 73 (K): HA 4.067 4.067 3.985 0.082 RESID 73 (K): C 180.651 180.651 179.776 0.875 RESID 73 (K): CA 59.408 59.408 59.140 0.268 RESID 73 (K): CB 32.025 32.025 31.917 0.108 RESID 73 (K): H 7.828 7.828 8.029 -0.201 RESID 74 (Q): N 120.131 120.131 117.448 2.683 RESID 74 (Q): HA 3.999 3.999 4.205 -0.206 RESID 74 (Q): C 176.688 176.688 177.670 -0.982 RESID 74 (Q): CA 58.477 58.477 57.904 0.573 RESID 74 (Q): CB 28.201 28.201 28.378 -0.177 RESID 74 (Q): H 8.422 8.422 8.278 0.144 RESID 75 (N): N 114.522 114.522 115.744 -1.222 RESID 75 (N): HA 4.568 4.568 4.741 -0.173 RESID 75 (N): C 173.190 173.190 174.522 -1.332 RESID 75 (N): CA 54.040 54.040 53.636 0.404 RESID 75 (N): CB 39.974 39.974 39.058 0.916 RESID 75 (N): H 7.323 7.323 7.600 -0.277 RESID 76 (N): N 115.310 115.310 114.866 0.444 RESID 76 (N): HA 4.378 4.378 4.291 0.087 RESID 76 (N): C 173.469 173.469 173.659 -0.190 RESID 76 (N): CA 54.302 54.302 54.220 0.082 RESID 76 (N): CB 36.823 36.823 36.486 0.337 RESID 76 (N): H 8.114 8.114 8.183 -0.069 RESID 77 (L): N 120.098 120.098 120.584 -0.486 RESID 77 (L): HA 4.237 4.237 4.391 -0.154 RESID 77 (L): C 175.721 175.721 175.361 0.360 RESID 77 (L): CA 55.099 55.099 55.247 -0.148 RESID 77 (L): CB 42.045 42.045 43.777 -1.732 RESID 77 (L): H 7.592 7.592 7.506 0.086 RESID 78 (K): N 122.536 122.536 120.967 1.569 RESID 78 (K): HA 5.144 5.144 5.066 0.078 RESID 78 (K): CA 52.881 52.881 54.627 -1.746 RESID 78 (K): CB 33.427 33.427 35.854 -2.427 RESID 78 (K): H 8.044 8.044 8.238 -0.194 RESID 79 (I): N 122.630 122.630 122.576 0.054 RESID 79 (I): HA 4.228 4.228 4.688 -0.460 RESID 79 (I): C 174.139 174.139 175.353 -1.214 RESID 79 (I): CA 60.255 60.255 58.687 1.569 RESID 79 (I): CB 39.561 39.561 38.136 1.425 RESID 79 (I): H 8.163 8.163 8.960 -0.797 RESID 80 (K): N 127.357 127.357 127.072 0.285 RESID 80 (K): HA 4.471 4.471 4.733 -0.262 RESID 80 (K): C 174.530 174.530 174.843 -0.313 RESID 80 (K): CA 55.821 55.821 55.013 0.808 RESID 80 (K): CB 33.978 33.978 34.048 -0.070 RESID 80 (K): H 8.610 8.610 9.140 -0.530 RESID 81 (L): N 124.666 124.666 126.000 -1.334 RESID 81 (L): HA 5.037 5.037 4.652 0.385 RESID 81 (L): C 175.944 175.944 175.303 0.641 RESID 81 (L): CA 53.106 53.106 54.678 -1.571 RESID 81 (L): CB 41.533 41.533 42.300 -0.767 RESID 81 (L): H 8.209 8.209 8.815 -0.606 RESID 82 (L): N 120.621 120.621 124.135 -3.514 RESID 82 (L): HA 4.715 4.715 4.692 0.023 RESID 82 (L): C 177.786 177.786 176.519 1.267 RESID 82 (L): CA 53.241 53.241 54.145 -0.904 RESID 82 (L): CB 43.935 43.935 45.619 -1.684 RESID 82 (L): H 9.014 9.014 9.014 -0.000 RESID 83 (S): N 115.904 115.904 116.018 -0.114 RESID 83 (S): HA 4.679 4.679 4.434 0.245 RESID 83 (S): C 174.827 174.827 174.307 0.520 RESID 83 (S): CA 57.899 57.899 58.091 -0.192 RESID 83 (S): CB 64.191 64.191 64.128 0.063 RESID 83 (S): H 9.197 9.197 8.659 0.538 RESID 84 (G): N 112.888 112.888 109.792 3.096 RESID 84 (G): C 171.888 171.888 173.348 -1.460 RESID 84 (G): CA 44.193 44.193 43.482 0.711 RESID 84 (G): H 7.442 7.442 7.722 -0.280 RESID 85 (K): N 115.351 115.351 119.318 -3.967 RESID 85 (K): HA 3.856 3.856 4.416 -0.560 RESID 85 (K): C 179.758 179.758 178.025 1.733 RESID 85 (K): CA 56.482 56.482 55.870 0.612 RESID 85 (K): CB 33.762 33.762 32.642 1.120 RESID 85 (K): H 8.114 8.114 8.091 0.024 RESID 86 (L): N 124.335 124.335 123.334 1.001 RESID 86 (L): HA 3.626 3.626 4.189 -0.563 RESID 86 (L): C 177.488 177.488 177.748 -0.260 RESID 86 (L): CA 58.958 58.958 57.922 1.036 RESID 86 (L): CB 42.734 42.734 42.354 0.380 RESID 86 (L): H 9.287 9.287 8.746 0.541 RESID 87 (T): N 97.035 97.035 109.348 -12.313 RESID 87 (T): HA 3.598 3.598 4.287 -0.689 RESID 87 (T): C 173.748 173.748 176.219 -2.471 RESID 87 (T): CA 61.061 61.061 64.675 -3.614 RESID 87 (T): CB 67.683 67.683 67.883 -0.200 RESID 87 (T): H 6.446 6.446 8.160 -1.714 RESID 88 (D): N 117.919 117.919 121.698 -3.779 RESID 88 (D): HA 4.592 4.592 4.437 0.155 RESID 88 (D): C 177.302 177.302 176.590 0.712 RESID 88 (D): CA 54.900 54.900 56.201 -1.301 RESID 88 (D): CB 40.967 40.967 41.042 -0.075 RESID 88 (D): H 7.095 7.095 7.836 -0.741 RESID 89 (E): N 119.162 119.162 119.772 -0.610 RESID 89 (E): HA 4.219 4.219 4.442 -0.223 RESID 89 (E): C 177.823 177.823 177.928 -0.105 RESID 89 (E): CA 54.778 54.778 55.921 -1.143 RESID 89 (E): CB 30.067 30.067 30.655 -0.588 RESID 89 (E): H 7.323 7.323 7.910 -0.587 RESID 90 (K): N 124.490 124.490 126.512 -2.022 RESID 90 (K): HA 3.852 3.852 4.015 -0.163 RESID 90 (K): C 178.958 178.958 178.201 0.757 RESID 90 (K): CA 59.858 59.858 59.255 0.603 RESID 90 (K): CB 32.052 32.052 31.971 0.081 RESID 90 (K): H 8.730 8.730 8.908 -0.178 RESID 91 (E): N 117.474 117.474 118.433 -0.959 RESID 91 (E): HA 3.956 3.956 4.036 -0.080 RESID 91 (E): C 176.018 176.018 176.514 -0.496 RESID 91 (E): CA 58.373 58.373 57.573 0.800 RESID 91 (E): CB 27.805 27.805 28.631 -0.826 RESID 91 (E): H 10.010 10.010 8.294 1.716 RESID 92 (Y): N 115.412 115.412 115.177 0.235 RESID 92 (Y): HA 4.733 4.733 4.267 0.466 RESID 92 (Y): C 175.628 175.628 175.689 -0.061 RESID 92 (Y): CA 55.909 55.909 55.841 0.068 RESID 92 (Y): CB 38.011 38.011 38.345 -0.334 RESID 92 (Y): H 7.211 7.211 7.698 -0.487 RESID 93 (A): N 124.948 124.948 123.139 1.809 RESID 93 (A): HA 4.146 4.146 4.110 0.036 RESID 93 (A): C 180.130 180.130 176.990 3.140 RESID 93 (A): CA 55.087 55.087 54.162 0.925 RESID 93 (A): CB 17.737 17.737 18.793 -1.056 RESID 93 (A): H 7.385 7.385 7.312 0.073 RESID 94 (Y): N 115.280 115.280 110.354 4.926 RESID 94 (Y): HA 4.311 4.311 4.663 -0.352 RESID 94 (Y): C 175.628 175.628 175.596 0.032 RESID 94 (Y): CA 58.639 58.639 55.963 2.676 RESID 94 (Y): CB 36.182 36.182 37.876 -1.694 RESID 94 (Y): H 8.109 8.109 7.304 0.805 RESID 95 (L): N 122.115 122.115 121.063 1.052 RESID 95 (L): HA 3.733 3.733 4.494 -0.761 RESID 95 (L): C 176.446 176.446 176.592 -0.146 RESID 95 (L): CA 54.141 54.141 53.723 0.418 RESID 95 (L): CB 40.424 40.424 41.716 -1.292 RESID 95 (L): H 7.120 7.120 7.604 -0.484 RESID 96 (K): N 119.941 119.941 120.048 -0.107 RESID 96 (K): HA 4.159 4.159 4.140 0.019 RESID 96 (K): C 178.995 178.995 178.052 0.943 RESID 96 (K): CA 58.352 58.352 59.800 -1.448 RESID 96 (K): CB 32.603 32.603 32.371 0.232 RESID 96 (K): H 7.409 7.409 8.223 -0.814 RESID 97 (G): N 115.022 115.022 104.342 10.680 RESID 97 (G): C 173.277 173.277 174.484 -1.207 RESID 97 (G): CA 46.001 46.001 44.458 1.543 RESID 97 (G): H 9.784 9.784 8.500 1.284 RESID 98 (V): N 122.882 122.882 117.500 5.382 RESID 98 (V): HA 4.021 4.021 4.121 -0.100 RESID 98 (V): C 174.697 174.697 175.468 -0.771 RESID 98 (V): CA 62.472 62.472 63.068 -0.596 RESID 98 (V): CB 31.691 31.691 32.529 -0.838 RESID 98 (V): H 8.173 8.173 7.429 0.744 RESID 99 (V): N 130.243 130.243 125.190 5.053 RESID 99 (V): HA 4.237 4.237 4.539 -0.302 RESID 99 (V): C 174.640 174.640 175.076 -0.436 RESID 99 (V): CA 60.758 60.758 59.405 1.353 RESID 99 (V): CB 33.149 33.149 32.784 0.365 RESID 99 (V): H 8.826 8.826 8.466 0.360 RESID 100 (P): HA 4.113 4.113 4.350 -0.237 RESID 100 (P): CA 62.026 62.026 62.079 -0.053 RESID 100 (P): CB 31.150 31.150 31.685 -0.535 RESID 101 (K): N 123.142 123.142 122.517 0.625 RESID 101 (K): HA 4.182 4.182 4.159 0.023 RESID 101 (K): C 177.693 177.693 177.635 0.058 RESID 101 (K): CA 57.832 57.832 57.512 0.320 RESID 101 (K): CB 31.511 31.511 31.971 -0.460 RESID 101 (K): H 8.346 8.346 8.428 -0.082 RESID 102 (G): N 115.377 115.377 111.718 3.659 RESID 102 (G): C 175.739 175.739 175.066 0.673 RESID 102 (G): CA 45.333 45.333 45.196 0.138 RESID 102 (G): H 9.344 9.344 9.532 -0.188 RESID 103 (W): N 120.309 120.309 121.266 -0.957 RESID 103 (W): HA 4.750 4.750 5.067 -0.317 RESID 103 (W): C 176.818 176.818 176.913 -0.095 RESID 103 (W): CA 55.694 55.694 55.024 0.670 RESID 103 (W): CB 28.223 28.223 29.875 -1.652 RESID 103 (W): H 8.275 8.275 8.241 0.034 RESID 104 (E): N 125.509 125.509 121.602 3.907 RESID 104 (E): HA 4.050 4.050 4.107 -0.057 RESID 104 (E): C 178.008 178.008 178.111 -0.103 RESID 104 (E): CA 60.353 60.353 58.725 1.628 RESID 104 (E): CB 27.646 27.646 28.276 -0.630 RESID 104 (E): H 9.793 9.793 7.818 1.975 RESID 105 (G): CA 45.626 45.626 46.050 -0.424 RESID 106 (T): N 107.900 107.900 110.687 -2.787 RESID 106 (T): HA 4.286 4.286 4.399 -0.113 RESID 106 (T): C 176.297 176.297 175.374 0.923 RESID 106 (T): CA 62.841 62.841 61.100 1.741 RESID 106 (T): CB 71.647 71.647 69.671 1.976 RESID 106 (T): H 7.708 7.708 7.459 0.249 RESID 107 (G): N 110.957 110.957 111.144 -0.187 RESID 107 (G): C 173.451 173.451 174.073 -0.622 RESID 107 (G): CA 45.403 45.403 45.081 0.321 RESID 107 (G): H 8.282 8.282 7.802 0.480 RESID 108 (K): N 120.663 120.663 119.941 0.722 RESID 108 (K): HA 4.495 4.495 4.623 -0.128 RESID 108 (K): C 175.925 175.925 175.472 0.453 RESID 108 (K): CA 55.529 55.529 54.662 0.867 RESID 108 (K): CB 34.895 34.895 33.879 1.016 RESID 108 (K): H 7.783 7.783 7.848 -0.065 RESID 109 (T): N 109.589 109.589 111.304 -1.715 RESID 109 (T): HA 4.858 4.858 4.915 -0.057 RESID 109 (T): C 176.465 176.465 176.052 0.413 RESID 109 (T): CA 59.751 59.751 60.179 -0.428 RESID 109 (T): CB 72.983 72.983 71.674 1.308 RESID 109 (T): H 8.642 8.642 8.079 0.563 RESID 110 (W): N 120.044 120.044 123.256 -3.212 RESID 110 (W): HA 4.049 4.049 4.238 -0.189 RESID 110 (W): C 177.135 177.135 178.418 -1.283 RESID 110 (W): CA 61.407 61.407 61.268 0.139 RESID 110 (W): CB 29.801 29.801 28.951 0.851 RESID 110 (W): H 9.185 9.185 8.607 0.578 RESID 111 (D): N 113.992 113.992 118.767 -4.775 RESID 111 (D): HA 4.307 4.307 4.338 -0.031 RESID 111 (D): CA 56.257 56.257 57.365 -1.108 RESID 111 (D): CB 40.952 40.952 40.782 0.170 RESID 111 (D): H 8.191 8.191 8.546 -0.355 RESID 112 (D): N 115.237 115.237 117.105 -1.868 RESID 112 (D): HA 4.614 4.614 4.989 -0.375 RESID 112 (D): C 176.390 176.390 175.929 0.461 RESID 112 (D): CA 54.288 54.288 52.806 1.482 RESID 112 (D): CB 42.945 42.945 41.703 1.242 RESID 112 (D): H 7.963 7.963 7.972 -0.009 RESID 113 (V): N 125.463 125.463 120.967 4.496 RESID 113 (V): HA 4.166 4.166 4.143 0.023 RESID 113 (V): C 176.328 176.328 175.399 0.929 RESID 113 (V): CA 60.893 60.893 60.944 -0.050 RESID 113 (V): CB 32.475 32.475 33.699 -1.224 RESID 113 (V): H 7.611 7.611 7.712 -0.101 RESID 114 (P): HA 4.121 4.121 4.619 -0.498 RESID 114 (P): CA 63.780 63.780 63.600 0.180 RESID 114 (P): CB 31.635 31.635 32.361 -0.726 RESID 115 (G): N 104.190 104.190 104.301 -0.111 RESID 115 (G): CA 45.567 45.567 44.494 1.073 RESID 115 (G): H 6.802 6.802 7.360 -0.558 RESID 116 (L): N 121.637 121.637 116.036 5.601 RESID 116 (L): HA 4.485 4.485 5.034 -0.549 RESID 116 (L): CA 55.200 55.200 53.468 1.732 RESID 116 (L): CB 46.027 46.027 44.776 1.250 RESID 116 (L): H 8.846 8.846 8.803 0.043 RESID 117 (G): N 111.343 111.343 105.000 6.343 RESID 117 (G): CA 44.916 44.916 44.118 0.798 RESID 117 (G): H 8.186 8.186 8.399 -0.213 RESID 118 (G): N 109.698 109.698 108.454 1.244 RESID 118 (G): CA 46.111 46.111 45.172 0.939 RESID 118 (G): H 6.950 6.950 7.525 -0.575 RESID 119 (S): N 119.174 119.174 114.230 4.944 RESID 119 (S): CA 60.625 60.625 59.926 0.699 RESID 119 (S): CB 63.514 63.514 63.420 0.094 RESID 119 (S): H 8.707 8.707 8.379 0.328 RESID 120 (T): N 110.487 110.487 109.023 1.464 RESID 120 (T): HA 4.403 4.403 4.762 -0.359 RESID 120 (T): CA 60.078 60.078 60.168 -0.090 RESID 120 (T): CB 71.154 71.154 71.626 -0.472 RESID 120 (T): H 7.486 7.486 7.287 0.199 RESID 121 (V): N 119.656 119.656 116.271 3.385 RESID 121 (V): HA 4.902 4.902 4.550 0.352 RESID 121 (V): CA 61.228 61.228 59.952 1.276 RESID 121 (V): CB 34.650 34.650 33.606 1.044 RESID 121 (V): H 8.019 8.019 8.498 -0.479 RESID 122 (A): N 130.711 130.711 129.397 1.314 RESID 122 (A): HA 5.415 5.415 5.335 0.080 RESID 122 (A): CA 50.630 50.630 49.962 0.668 RESID 122 (A): CB 21.779 21.779 21.564 0.215 RESID 122 (A): H 8.566 8.566 8.156 0.410 RESID 123 (L): N 119.768 119.768 121.521 -1.753 RESID 123 (L): HA 4.789 4.789 4.828 -0.039 RESID 123 (L): C 175.144 175.144 175.007 0.137 RESID 123 (L): CA 53.241 53.241 53.838 -0.597 RESID 123 (L): CB 47.086 47.086 46.675 0.411 RESID 123 (L): H 8.614 8.614 8.958 -0.344 RESID 124 (R): N 122.522 122.522 123.635 -1.113 RESID 124 (R): HA 4.390 4.390 5.000 -0.610 RESID 124 (R): C 175.348 175.348 175.960 -0.612 RESID 124 (R): CA 57.587 57.587 53.277 4.310 RESID 124 (R): CB 31.515 31.515 31.750 -0.235 RESID 124 (R): H 8.621 8.621 8.528 0.093 RESID 125 (I): N 125.895 125.895 125.634 0.261 RESID 125 (I): HA 4.010 4.010 3.916 0.094 RESID 125 (I): C 177.786 177.786 177.042 0.744 RESID 125 (I): CA 63.639 63.639 61.243 2.396 RESID 125 (I): CB 38.747 38.747 36.777 1.970 RESID 125 (I): H 8.600 8.600 8.536 0.064 RESID 126 (G): N 117.324 117.324 114.894 2.430 RESID 126 (G): C 176.688 176.688 174.643 2.045 RESID 126 (G): CA 45.499 45.499 45.692 -0.193 RESID 126 (G): H 8.772 8.772 8.999 -0.227 RESID 127 (F): N 121.787 121.787 121.839 -0.052 RESID 127 (F): HA 4.537 4.537 4.670 -0.133 RESID 127 (F): C 174.065 174.065 177.350 -3.285 RESID 127 (F): CA 57.652 57.652 56.241 1.411 RESID 127 (F): CB 37.185 37.185 38.900 -1.715 RESID 127 (F): H 7.972 7.972 7.208 0.764 RESID 128 (S): N 114.842 114.842 110.950 3.892 RESID 128 (S): HA 4.238 4.238 3.785 0.453 RESID 128 (S): CA 64.779 64.779 60.145 4.634 RESID 128 (S): CB 63.417 63.417 62.400 1.017 RESID 128 (S): H 8.256 8.256 9.036 -0.780 RESID 129 (N): N 116.238 116.238 119.681 -3.443 RESID 129 (N): HA 4.587 4.587 4.770 -0.183 RESID 129 (N): C 173.358 173.358 175.528 -2.170 RESID 129 (N): CA 53.376 53.376 53.203 0.173 RESID 129 (N): CB 38.534 38.534 39.238 -0.704 RESID 129 (N): H 8.390 8.390 7.986 0.404 RESID 130 (K): N 119.498 119.498 123.960 -4.462 RESID 130 (K): HA 3.653 3.653 3.828 -0.175 RESID 130 (K): C 177.507 177.507 177.801 -0.294 RESID 130 (K): CA 58.823 58.823 58.064 0.759 RESID 130 (K): CB 33.582 33.582 32.303 1.279 RESID 130 (K): H 7.850 7.850 8.607 -0.757 RESID 131 (G): N 114.608 114.608 114.799 -0.191 RESID 131 (G): C 175.721 175.721 174.842 0.879 RESID 131 (G): CA 44.498 44.498 45.100 -0.602 RESID 131 (G): H 7.986 7.986 8.601 -0.615 RESID 132 (K): N 123.722 123.722 123.609 0.113 RESID 132 (K): HA 4.585 4.585 4.156 0.429 RESID 132 (K): C 174.995 174.995 176.288 -1.293 RESID 132 (K): CA 53.241 53.241 53.596 -0.355 RESID 132 (K): CB 28.473 28.473 30.924 -2.451 RESID 132 (K): H 7.401 7.401 7.572 -0.171 RESID 133 (G): N 103.872 103.872 108.491 -4.619 RESID 133 (G): C 172.781 172.781 172.723 0.058 RESID 133 (G): CA 45.445 45.445 45.836 -0.391 RESID 133 (G): H 7.515 7.515 8.053 -0.538 RESID 134 (H): N 113.790 113.790 114.292 -0.502 RESID 134 (H): HA 4.585 4.585 4.890 -0.305 RESID 134 (H): C 173.023 173.023 172.990 0.033 RESID 134 (H): CA 54.636 54.636 54.091 0.545 RESID 134 (H): CB 33.695 33.695 31.847 1.848 RESID 134 (H): H 7.259 7.259 7.324 -0.065 RESID 135 (D): N 120.750 120.750 119.835 0.915 RESID 135 (D): HA 4.930 4.930 4.492 0.438 RESID 135 (D): CA 53.658 53.658 54.302 -0.644 RESID 135 (D): CB 42.585 42.585 41.050 1.535 RESID 135 (D): H 8.878 8.878 8.573 0.305 RESID 136 (A): N 132.148 132.148 121.383 10.765 RESID 136 (A): HA 4.930 4.930 4.633 0.297 RESID 136 (A): CA 51.840 51.840 51.610 0.230 RESID 136 (A): CB 21.141 21.141 20.555 0.586 RESID 136 (A): H 11.404 11.404 7.672 3.732 RESID 137 (I): N 119.097 119.097 120.663 -1.566 RESID 137 (I): HA 3.954 3.954 3.825 0.129 RESID 137 (I): CA 61.378 61.378 62.653 -1.275 RESID 137 (I): CB 37.922 37.922 38.456 -0.534 RESID 137 (I): H 10.832 10.832 8.604 2.228 RESID 138 (N): N 115.194 115.194 113.927 1.267 RESID 138 (N): HA 4.804 4.804 5.100 -0.296 RESID 138 (N): C 173.990 173.990 175.264 -1.274 RESID 138 (N): CA 54.788 54.788 53.018 1.770 RESID 138 (N): CB 43.631 43.631 39.976 3.655 RESID 138 (N): H 6.590 6.590 7.853 -1.263 RESID 139 (L): N 129.081 129.081 127.624 1.457 RESID 139 (L): HA 3.429 3.429 4.160 -0.731 RESID 139 (L): CA 59.002 59.002 58.011 0.991 RESID 139 (L): CB 44.490 44.490 42.282 2.208 RESID 139 (L): H 9.463 9.463 8.536 0.927 RESID 140 (E): N 117.664 117.664 118.891 -1.227 RESID 140 (E): HA 4.048 4.048 3.976 0.072 RESID 140 (E): CA 58.727 58.727 60.005 -1.278 RESID 140 (E): CB 28.818 28.818 28.822 -0.004 RESID 140 (E): H 10.083 10.083 8.473 1.610 RESID 141 (L): N 124.566 124.566 121.289 3.277 RESID 141 (L): HA 4.029 4.029 4.055 -0.026 RESID 141 (L): C 177.358 177.358 178.275 -0.917 RESID 141 (L): CA 59.178 59.178 57.694 1.484 RESID 141 (L): CB 42.310 42.310 42.008 0.302 RESID 141 (L): H 9.539 9.539 7.764 1.775 RESID 142 (H): N 116.369 116.369 119.810 -3.441 RESID 142 (H): HA 4.020 4.020 4.405 -0.385 RESID 142 (H): CA 59.686 59.686 59.968 -0.282 RESID 142 (H): CB 28.870 28.870 30.199 -1.329 RESID 142 (H): H 7.484 7.484 8.241 -0.757 RESID 143 (E): N 113.398 113.398 117.436 -4.038 RESID 143 (E): HA 4.455 4.455 4.347 0.108 RESID 143 (E): CA 58.471 58.471 58.843 -0.372 RESID 143 (E): CB 28.903 28.903 29.176 -0.273 RESID 143 (E): H 9.064 9.064 8.739 0.325 RESID 144 (T): N 115.773 115.773 117.624 -1.851 RESID 144 (T): HA 3.717 3.717 3.931 -0.214 RESID 144 (T): CA 68.006 68.006 66.867 1.139 RESID 144 (T): CB 66.676 66.676 68.726 -2.050 RESID 144 (T): H 7.902 7.902 8.316 -0.414 RESID 145 (A): N 124.280 124.280 123.911 0.369 RESID 145 (A): HA 2.887 2.887 3.736 -0.849 RESID 145 (A): C 179.572 179.572 179.201 0.371 RESID 145 (A): CA 55.402 55.402 54.832 0.570 RESID 145 (A): CB 19.833 19.833 17.689 2.144 RESID 145 (A): H 7.686 7.686 8.457 -0.771 RESID 146 (H): N 113.103 113.103 116.811 -3.708 RESID 146 (H): HA 4.597 4.597 4.074 0.523 RESID 146 (H): CA 58.239 58.239 60.583 -2.344 RESID 146 (H): CB 28.597 28.597 29.735 -1.138 RESID 146 (H): H 7.046 7.046 8.292 -1.246 RESID 147 (A): N 122.065 122.065 121.589 0.476 RESID 147 (A): HA 4.623 4.623 4.065 0.558 RESID 147 (A): CA 54.435 54.435 54.968 -0.532 RESID 147 (A): CB 18.252 18.252 18.561 -0.309 RESID 147 (A): H 7.078 7.078 7.336 -0.258 RESID 148 (I): N 119.522 119.522 119.380 0.142 RESID 148 (I): HA 3.223 3.223 3.448 -0.225 RESID 148 (I): CA 65.890 65.890 65.753 0.137 RESID 148 (I): CB 37.750 37.750 37.426 0.324 RESID 148 (I): H 8.048 8.048 8.041 0.007 RESID 149 (D): N 118.490 118.490 119.870 -1.380 RESID 149 (D): HA 3.791 3.791 3.847 -0.056 RESID 149 (D): C 176.744 176.744 178.256 -1.512 RESID 149 (D): CA 56.707 56.707 57.209 -0.502 RESID 149 (D): CB 41.799 41.799 40.385 1.414 RESID 149 (D): H 8.608 8.608 8.102 0.506 RESID 150 (H): N 112.270 112.270 116.821 -4.551 RESID 150 (H): HA 4.511 4.511 4.418 0.093 RESID 150 (H): C 175.981 175.981 177.623 -1.642 RESID 150 (H): CA 58.672 58.672 58.212 0.460 RESID 150 (H): CB 30.069 30.069 30.545 -0.476 RESID 150 (H): H 7.653 7.653 7.665 -0.012 RESID 151 (I): N 115.565 115.565 118.903 -3.338 RESID 151 (I): HA 3.574 3.574 4.076 -0.502 RESID 151 (I): C 176.762 176.762 176.726 0.036 RESID 151 (I): CA 62.559 62.559 63.444 -0.885 RESID 151 (I): CB 37.993 37.993 39.092 -1.099 RESID 151 (I): H 8.705 8.705 8.167 0.538 RESID 152 (V): N 117.023 117.023 119.306 -2.283 RESID 152 (V): HA 3.839 3.839 3.916 -0.077 RESID 152 (V): C 177.153 177.153 176.951 0.202 RESID 152 (V): CA 64.449 64.449 65.494 -1.045 RESID 152 (V): CB 31.923 31.923 32.396 -0.473 RESID 152 (V): H 7.289 7.289 7.625 -0.336 RESID 153 (L): N 115.156 115.156 119.434 -4.278 RESID 153 (L): HA 4.458 4.458 4.284 0.174 RESID 153 (L): C 176.502 176.502 176.419 0.083 RESID 153 (L): CA 53.239 53.239 54.701 -1.462 RESID 153 (L): CB 41.684 41.684 41.207 0.477 RESID 153 (L): H 7.547 7.547 7.877 -0.330 RESID 154 (N): N 114.633 114.633 114.440 0.193 RESID 154 (N): HA 4.133 4.133 4.304 -0.171 RESID 154 (N): C 174.046 174.046 174.642 -0.596 RESID 154 (N): CA 54.198 54.198 53.875 0.323 RESID 154 (N): CB 38.025 38.025 36.884 1.141 RESID 154 (N): H 7.167 7.167 7.685 -0.518 RESID 155 (D): N 114.010 114.010 115.532 -1.522 RESID 155 (D): HA 3.836 3.836 4.177 -0.341 RESID 155 (D): C 177.153 177.153 175.560 1.593 RESID 155 (D): CA 54.958 54.958 55.001 -0.043 RESID 155 (D): CB 38.364 38.364 39.488 -1.124 RESID 155 (D): H 9.049 9.049 8.406 0.643 RESID 156 (I): N 123.991 123.991 119.200 4.791 RESID 156 (I): HA 4.054 4.054 3.845 0.209 RESID 156 (I): C 178.009 178.009 176.825 1.184 RESID 156 (I): CA 63.549 63.549 63.557 -0.008 RESID 156 (I): CB 37.559 37.559 38.311 -0.752 RESID 156 (I): H 6.459 6.459 7.992 -1.533 RESID 157 (S): N 122.663 122.663 113.912 8.751 RESID 157 (S): HA 3.319 3.319 4.065 -0.746 RESID 157 (S): C 177.153 177.153 175.184 1.969 RESID 157 (S): CA 60.308 60.308 60.477 -0.169 RESID 157 (S): CB 60.800 60.800 63.000 -2.200 RESID 157 (S): H 9.063 9.063 7.759 1.304 RESID 158 (K): N 116.410 116.410 119.120 -2.710 RESID 158 (K): HA 4.377 4.377 4.180 0.197 RESID 158 (K): C 177.153 177.153 177.264 -0.111 RESID 158 (K): CA 55.177 55.177 56.971 -1.794 RESID 158 (K): CB 32.322 32.322 32.111 0.211 RESID 158 (K): H 7.272 7.272 7.944 -0.672 RESID 159 (S): N 116.638 116.638 116.865 -0.227 RESID 159 (S): HA 4.349 4.349 4.304 0.045 RESID 159 (S): C 174.921 174.921 175.756 -0.835 RESID 159 (S): CA 58.340 58.340 57.500 0.840 RESID 159 (S): CB 65.902 65.902 64.154 1.748 RESID 159 (S): H 7.961 7.961 7.821 0.140 RESID 160 (A): N 125.438 125.438 129.385 -3.947 RESID 160 (A): HA 4.051 4.051 4.107 -0.056 RESID 160 (A): CA 55.490 55.490 55.043 0.447 RESID 160 (A): CB 17.891 17.891 18.914 -1.023 RESID 160 (A): H 9.104 9.104 8.945 0.159 RESID 161 (Q): N 115.908 115.908 117.648 -1.740 RESID 161 (Q): HA 4.068 4.068 4.071 -0.003 RESID 161 (Q): C 178.493 178.493 178.044 0.449 RESID 161 (Q): CA 59.003 59.003 58.550 0.453 RESID 161 (Q): CB 27.982 27.982 28.140 -0.158 RESID 161 (Q): H 8.868 8.868 8.305 0.563 RESID 162 (F): N 119.341 119.341 121.637 -2.296 RESID 162 (F): HA 3.822 3.822 4.084 -0.262 RESID 162 (F): C 176.967 176.967 177.413 -0.446 RESID 162 (F): CA 61.534 61.534 59.765 1.769 RESID 162 (F): CB 39.104 39.104 38.557 0.547 RESID 162 (F): H 7.836 7.836 7.791 0.045 RESID 163 (K): N 119.558 119.558 120.595 -1.037 RESID 163 (K): HA 3.808 3.808 3.960 -0.152 RESID 163 (K): C 178.958 178.958 178.598 0.360 RESID 163 (K): CA 60.893 60.893 60.148 0.745 RESID 163 (K): CB 31.421 31.421 32.367 -0.946 RESID 163 (K): H 8.566 8.566 8.045 0.521 RESID 164 (Q): N 116.718 116.718 118.996 -2.278 RESID 164 (Q): HA 4.040 4.040 4.019 0.021 RESID 164 (Q): C 178.344 178.344 178.944 -0.600 RESID 164 (Q): CA 58.396 58.396 59.020 -0.624 RESID 164 (Q): CB 28.451 28.451 28.735 -0.284 RESID 164 (Q): H 7.521 7.521 8.180 -0.659 RESID 165 (I): N 121.324 121.324 120.391 0.933 RESID 165 (I): HA 3.343 3.343 3.678 -0.335 RESID 165 (I): C 177.730 177.730 177.299 0.431 RESID 165 (I): CA 65.350 65.350 65.022 0.328 RESID 165 (I): CB 38.083 38.083 37.891 0.192 RESID 165 (I): H 6.880 6.880 8.096 -1.216 RESID 166 (F): N 121.586 121.586 121.716 -0.130 RESID 166 (F): HA 3.449 3.449 3.464 -0.015 RESID 166 (F): C 177.228 177.228 177.345 -0.117 RESID 166 (F): CA 59.661 59.661 60.994 -1.333 RESID 166 (F): CB 38.731 38.731 38.309 0.422 RESID 166 (F): H 8.541 8.541 8.168 0.373 RESID 167 (A): N 121.948 121.948 121.234 0.714 RESID 167 (A): HA 3.555 3.555 3.623 -0.068 RESID 167 (A): C 178.623 178.623 178.716 -0.093 RESID 167 (A): CA 54.428 54.428 54.535 -0.107 RESID 167 (A): CB 17.959 17.959 18.092 -0.133 RESID 167 (A): H 8.171 8.171 8.470 -0.299 RESID 168 (K): N 115.207 115.207 117.567 -2.360 RESID 168 (K): HA 4.202 4.202 3.979 0.223 RESID 168 (K): C 178.697 178.697 178.292 0.405 RESID 168 (K): CA 57.524 57.524 58.860 -1.336 RESID 168 (K): CB 34.032 34.032 32.794 1.238 RESID 168 (K): H 6.942 6.942 7.884 -0.942 RESID 169 (E): N 116.644 116.644 111.661 4.983 RESID 169 (E): HA 4.277 4.277 4.562 -0.285 RESID 169 (E): C 176.632 176.632 177.634 -1.002 RESID 169 (E): CA 57.501 57.501 56.107 1.394 RESID 169 (E): CB 31.061 31.061 31.122 -0.061 RESID 169 (E): H 8.353 8.353 8.237 0.116 RESID 170 (G): N 105.844 105.844 109.516 -3.672 RESID 170 (G): C 172.799 172.799 175.325 -2.526 RESID 170 (G): CA 45.537 45.537 46.236 -0.699 RESID 170 (G): H 7.613 7.613 7.732 -0.119 RESID 171 (R): N 114.317 114.317 120.324 -6.007 RESID 171 (R): HA 4.273 4.273 4.169 0.104 RESID 171 (R): C 179.293 179.293 178.147 1.146 RESID 171 (R): CA 55.987 55.987 57.264 -1.278 RESID 171 (R): CB 29.044 29.044 29.763 -0.719 RESID 171 (R): H 7.376 7.376 7.595 -0.219 RESID 172 (S): N 116.379 116.379 116.660 -0.281 RESID 172 (S): HA 4.238 4.238 4.308 -0.070 RESID 172 (S): C 173.506 173.506 174.975 -1.469 RESID 172 (S): CA 60.784 60.784 60.573 0.211 RESID 172 (S): CB 64.029 64.029 63.138 0.891 RESID 172 (S): H 8.010 8.010 8.062 -0.052 RESID 173 (L): N 121.770 121.770 117.155 4.615 RESID 173 (L): HA 4.437 4.437 4.775 -0.338 RESID 173 (L): C 177.135 177.135 177.411 -0.276 RESID 173 (L): CA 53.196 53.196 54.029 -0.833 RESID 173 (L): CB 42.945 42.945 41.320 1.625 RESID 173 (L): H 9.088 9.088 7.491 1.597 RESID 174 (G): N 107.190 107.190 108.795 -1.605 RESID 174 (G): C 172.948 172.948 175.088 -2.140 RESID 174 (G): CA 44.128 44.128 46.425 -2.297 RESID 174 (G): H 7.469 7.469 8.273 -0.804 RESID 175 (N): N 118.367 118.367 122.135 -3.768 RESID 175 (N): HA 4.470 4.470 4.948 -0.478 RESID 175 (N): CA 52.746 52.746 51.181 1.565 RESID 175 (N): CB 37.257 37.257 37.328 -0.071 RESID 175 (N): H 8.703 8.703 8.081 0.622 RESID 176 (V): N 112.568 112.568 118.126 -5.558 RESID 176 (V): HA 3.465 3.465 3.877 -0.412 RESID 176 (V): C 177.265 177.265 177.147 0.118 RESID 176 (V): CA 66.565 66.565 65.779 0.786 RESID 176 (V): CB 31.630 31.630 30.960 0.670 RESID 176 (V): H 8.228 8.228 8.234 -0.006 RESID 177 (N): N 117.588 117.588 118.249 -0.661 RESID 177 (N): HA 4.678 4.678 4.543 0.135 RESID 177 (N): C 173.190 173.190 176.201 -3.011 RESID 177 (N): CA 53.826 53.826 55.734 -1.908 RESID 177 (N): CB 37.790 37.790 38.528 -0.738 RESID 177 (N): H 8.642 8.642 8.399 0.243 RESID 178 (Y): N 119.568 119.568 118.284 1.284 RESID 178 (Y): HA 4.914 4.914 4.709 0.205 RESID 178 (Y): CA 59.609 59.609 58.937 0.672 RESID 178 (Y): CB 41.395 41.395 40.338 1.057 RESID 178 (Y): H 8.018 8.018 8.142 -0.124 RESID 179 (L): N 118.867 118.867 117.136 1.731 RESID 179 (L): HA 4.116 4.116 4.445 -0.329 RESID 179 (L): CA 57.857 57.857 56.723 1.134 RESID 179 (L): CB 41.804 41.804 41.953 -0.149 RESID 179 (L): H 8.437 8.437 8.317 0.120 RESID 180 (G): N 93.079 93.079 105.111 -12.032 RESID 180 (G): CA 45.666 45.666 46.058 -0.392 RESID 180 (G): H 6.538 6.538 7.900 -1.362 RESID 181 (V): N 116.071 116.071 119.258 -3.187 RESID 181 (V): HA 4.071 4.071 3.995 0.076 RESID 181 (V): C 175.014 175.014 174.956 0.058 RESID 181 (V): CA 62.661 62.661 63.204 -0.543 RESID 181 (V): CB 34.392 34.392 33.146 1.246 RESID 181 (V): H 6.878 6.878 7.487 -0.609 RESID 182 (Y): N 120.167 120.167 116.990 3.177 RESID 182 (Y): HA 5.113 5.113 4.894 0.219 RESID 182 (Y): C 173.916 173.916 173.426 0.490 RESID 182 (Y): CA 54.006 54.006 55.572 -1.566 RESID 182 (Y): CB 38.983 38.983 39.283 -0.300 RESID 182 (Y): H 7.172 7.172 7.357 -0.185 RESID 183 (P): HA 3.543 3.543 4.435 -0.892 RESID 183 (P): CA 65.350 65.350 64.522 0.828 RESID 183 (P): CB 30.310 30.310 32.427 -2.117 RESID 184 (E): N 117.726 117.726 116.970 0.756 RESID 184 (E): HA 4.168 4.168 4.027 0.141 RESID 184 (E): C 180.893 180.893 178.382 2.511 RESID 184 (E): CA 59.139 59.139 59.485 -0.346 RESID 184 (E): CB 27.376 27.376 28.044 -0.668 RESID 184 (E): H 10.713 10.713 9.049 1.664 RESID 185 (E): N 120.258 120.258 119.536 0.722 RESID 185 (E): HA 4.636 4.636 3.952 0.684 RESID 185 (E): CA 57.698 57.698 59.132 -1.434 RESID 185 (E): CB 28.284 28.284 29.178 -0.894 RESID 185 (E): H 7.568 7.568 7.640 -0.072 RESID 186 (F): N 120.489 120.489 121.368 -0.879 RESID 186 (F): HA 4.425 4.425 4.344 0.081 RESID 186 (F): C 178.754 178.754 177.516 1.238 RESID 186 (F): CA 62.837 62.837 59.966 2.871 RESID 186 (F): CB 39.254 39.254 38.667 0.587 RESID 186 (F): H 8.083 8.083 7.626 0.457 RESID 187 (F): N 119.450 119.450 121.873 -2.423 RESID 187 (F): HA 3.517 3.517 4.060 -0.543 RESID 187 (F): C 175.051 175.051 176.856 -1.805 RESID 187 (F): CA 62.817 62.817 61.795 1.022 RESID 187 (F): CB 39.434 39.434 38.876 0.558 RESID 187 (F): H 9.290 9.290 8.839 0.451 RESID 188 (A): N 120.314 120.314 120.679 -0.365 RESID 188 (A): HA 3.347 3.347 3.566 -0.219 RESID 188 (A): C 178.270 178.270 179.411 -1.141 RESID 188 (A): CA 54.429 54.429 55.139 -0.710 RESID 188 (A): CB 15.422 15.422 17.375 -1.953 RESID 188 (A): H 7.053 7.053 8.269 -1.216 RESID 189 (E): N 117.628 117.628 119.045 -1.417 RESID 189 (E): HA 4.627 4.627 4.416 0.211 RESID 189 (E): C 179.311 179.311 179.005 0.306 RESID 189 (E): CA 58.192 58.192 59.468 -1.276 RESID 189 (E): CB 30.877 30.877 30.043 0.834 RESID 189 (E): H 8.455 8.455 8.380 0.075 RESID 190 (S): N 116.773 116.773 116.193 0.580 RESID 190 (S): HA 3.719 3.719 4.336 -0.617 RESID 190 (S): C 175.377 175.377 176.493 -1.116 RESID 190 (S): CA 63.539 63.539 62.279 1.260 RESID 190 (S): CB 61.831 61.831 62.864 -1.033 RESID 190 (S): H 8.292 8.292 8.241 0.051 RESID 191 (F): N 123.881 123.881 123.559 0.322 RESID 191 (F): HA 3.490 3.490 3.918 -0.428 RESID 191 (F): C 176.871 176.871 176.381 0.490 RESID 191 (F): CA 61.614 61.614 61.610 0.004 RESID 191 (F): CB 39.331 39.331 38.565 0.766 RESID 191 (F): H 8.204 8.204 8.553 -0.349 RESID 192 (A): N 119.956 119.956 121.974 -2.018 RESID 192 (A): HA 4.044 4.044 4.128 -0.084 RESID 192 (A): C 178.902 178.902 179.511 -0.609 RESID 192 (A): CA 55.939 55.939 55.197 0.742 RESID 192 (A): CB 17.827 17.827 17.999 -0.172 RESID 192 (A): H 7.940 7.940 8.259 -0.319 RESID 193 (Y): N 116.693 116.693 118.748 -2.055 RESID 193 (Y): HA 3.742 3.742 4.165 -0.423 RESID 193 (Y): C 178.863 178.863 177.880 0.983 RESID 193 (Y): CA 61.974 61.974 62.880 -0.906 RESID 193 (Y): CB 39.254 39.254 38.335 0.919 RESID 193 (Y): H 8.768 8.768 8.574 0.194 RESID 194 (Y): N 118.118 118.118 119.763 -1.645 RESID 194 (Y): HA 3.456 3.456 4.071 -0.615 RESID 194 (Y): C 177.842 177.842 176.308 1.534 RESID 194 (Y): CA 61.927 61.927 61.436 0.491 RESID 194 (Y): CB 38.190 38.190 38.480 -0.290 RESID 194 (Y): H 8.578 8.578 8.173 0.405 RESID 195 (Y): N 110.741 110.741 113.746 -3.005 RESID 195 (Y): HA 4.285 4.285 4.430 -0.145 RESID 195 (Y): C 176.558 176.558 177.004 -0.446 RESID 195 (Y): CA 60.578 60.578 59.645 0.933 RESID 195 (Y): CB 40.563 40.563 39.201 1.362 RESID 195 (Y): H 7.407 7.407 7.904 -0.497 RESID 196 (L): N 123.204 123.204 120.400 2.804 RESID 196 (L): HA 3.936 3.936 4.144 -0.208 RESID 196 (L): C 175.572 175.572 176.537 -0.965 RESID 196 (L): CA 60.628 60.628 57.087 3.541 RESID 196 (L): CB 39.074 39.074 42.811 -3.737 RESID 196 (L): H 8.020 8.020 8.289 -0.269 RESID 197 (N): N 108.934 108.934 110.722 -1.788 RESID 197 (N): HA 4.531 4.531 4.819 -0.288 RESID 197 (N): C 174.400 174.400 174.581 -0.181 RESID 197 (N): CA 52.724 52.724 52.468 0.256 RESID 197 (N): CB 38.972 38.972 38.939 0.033 RESID 197 (N): H 7.504 7.504 7.811 -0.307 RESID 198 (Q): N 115.806 115.806 118.716 -2.910 RESID 198 (Q): HA 4.762 4.762 4.010 0.752 RESID 198 (Q): C 177.953 177.953 177.386 0.567 RESID 198 (Q): CA 58.778 58.778 59.366 -0.588 RESID 198 (Q): CB 28.809 28.809 28.393 0.416 RESID 198 (Q): H 8.529 8.529 8.811 -0.282 RESID 199 (D): N 121.708 121.708 118.328 3.380 RESID 199 (D): HA 4.433 4.433 4.461 -0.028 RESID 199 (D): C 179.572 179.572 178.150 1.422 RESID 199 (D): CA 57.520 57.520 57.609 -0.089 RESID 199 (D): CB 40.797 40.797 40.749 0.048 RESID 199 (D): H 8.224 8.224 8.201 0.023 RESID 200 (T): N 115.219 115.219 113.854 1.365 RESID 200 (T): HA 3.934 3.934 4.182 -0.248 RESID 200 (T): CA 65.926 65.926 66.295 -0.369 RESID 200 (T): CB 69.726 69.726 68.752 0.974 RESID 200 (T): H 8.976 8.976 7.821 1.155 RESID 201 (N): N 124.674 124.674 120.540 4.134 RESID 201 (N): HA 4.007 4.007 4.505 -0.498 RESID 201 (N): C 176.632 176.632 177.281 -0.649 RESID 201 (N): CA 59.048 59.048 57.169 1.879 RESID 201 (N): CB 39.794 39.794 38.523 1.271 RESID 201 (N): H 8.195 8.195 8.495 -0.300 RESID 202 (S): N 113.621 113.621 116.443 -2.822 RESID 202 (S): HA 4.007 4.007 4.143 -0.136 RESID 202 (S): C 177.153 177.153 176.277 0.876 RESID 202 (S): CA 61.671 61.671 62.259 -0.588 RESID 202 (S): CB 62.751 62.751 62.947 -0.196 RESID 202 (S): H 8.104 8.104 8.352 -0.248 RESID 203 (K): N 123.785 123.785 123.331 0.454 RESID 203 (K): HA 4.076 4.076 4.050 0.026 RESID 203 (K): C 178.754 178.754 178.336 0.418 RESID 203 (K): CA 59.060 59.060 59.543 -0.483 RESID 203 (K): CB 31.962 31.962 32.472 -0.510 RESID 203 (K): H 8.168 8.168 8.162 0.006 RESID 204 (L): N 120.459 120.459 120.168 0.291 RESID 204 (L): HA 3.857 3.857 4.095 -0.238 RESID 204 (L): C 176.934 176.934 178.648 -1.714 RESID 204 (L): CA 58.546 58.546 57.966 0.580 RESID 204 (L): CB 41.573 41.573 41.408 0.165 RESID 204 (L): H 8.355 8.355 8.370 -0.015 RESID 205 (K): N 117.936 117.936 119.626 -1.690 RESID 205 (K): HA 3.054 3.054 3.998 -0.944 RESID 205 (K): C 177.376 177.376 178.921 -1.545 RESID 205 (K): CA 59.609 59.609 59.115 0.493 RESID 205 (K): CB 32.115 32.115 31.964 0.151 RESID 205 (K): H 7.679 7.679 8.457 -0.778 RESID 206 (S): N 108.602 108.602 113.840 -5.238 RESID 206 (S): HA 4.119 4.119 4.296 -0.177 RESID 206 (S): C 175.683 175.683 175.389 0.294 RESID 206 (S): CA 60.173 60.173 60.900 -0.727 RESID 206 (S): CB 63.504 63.504 63.616 -0.112 RESID 206 (S): H 7.323 7.323 7.820 -0.497 RESID 207 (A): N 121.983 121.983 121.726 0.257 RESID 207 (A): HA 4.297 4.297 4.485 -0.188 RESID 207 (A): C 178.381 178.381 177.304 1.077 RESID 207 (A): CA 54.467 54.467 53.525 0.942 RESID 207 (A): CB 20.438 20.438 20.258 0.180 RESID 207 (A): H 8.249 8.249 8.240 0.009 RESID 208 (C): N 113.484 113.484 115.834 -2.350 RESID 208 (C): HA 4.547 4.547 5.052 -0.505 RESID 208 (C): C 171.088 171.088 173.119 -2.031 RESID 208 (C): CA 55.009 55.009 56.019 -1.010 RESID 208 (C): CB 28.901 28.901 26.723 2.178 RESID 208 (C): H 8.628 8.628 8.308 0.320 RESID 209 (P): HA 4.338 4.338 4.423 -0.085 RESID 209 (P): CA 65.618 65.618 65.667 -0.049 RESID 209 (P): CB 32.028 32.028 32.037 -0.009 RESID 210 (Q): N 122.597 122.597 117.634 4.963 RESID 210 (Q): HA 4.242 4.242 4.255 -0.013 RESID 210 (Q): C 180.502 180.502 178.950 1.552 RESID 210 (Q): CA 59.678 59.678 58.549 1.129 RESID 210 (Q): CB 28.811 28.811 28.051 0.760 RESID 210 (Q): H 11.292 11.292 8.795 2.497 RESID 211 (T): N 125.894 125.894 118.602 7.292 RESID 211 (T): HA 3.715 3.715 4.279 -0.564 RESID 211 (T): CA 68.906 68.906 67.315 1.591 RESID 211 (T): CB 68.001 68.001 68.697 -0.696 RESID 211 (T): H 10.185 10.185 9.085 1.100 RESID 212 (Y): N 122.353 122.353 122.318 0.035 RESID 212 (Y): HA 3.725 3.725 4.387 -0.662 RESID 212 (Y): C 177.135 177.135 177.436 -0.301 RESID 212 (Y): CA 63.414 63.414 61.597 1.817 RESID 212 (Y): CB 39.344 39.344 38.516 0.828 RESID 212 (Y): H 9.081 9.081 8.582 0.499 RESID 213 (S): N 112.623 112.623 114.752 -2.129 RESID 213 (S): HA 4.318 4.318 4.303 0.015 RESID 213 (S): C 176.260 176.260 176.599 -0.339 RESID 213 (S): CA 61.818 61.818 61.020 0.798 RESID 213 (S): CB 62.752 62.752 62.981 -0.229 RESID 213 (S): H 8.164 8.164 8.200 -0.036 RESID 214 (F): N 123.428 123.428 123.358 0.070 RESID 214 (F): HA 4.194 4.194 4.319 -0.125 RESID 214 (F): C 178.195 178.195 176.616 1.579 RESID 214 (F): CA 61.576 61.576 61.627 -0.051 RESID 214 (F): CB 39.614 39.614 39.603 0.011 RESID 214 (F): H 8.374 8.374 8.303 0.071 RESID 215 (L): N 119.958 119.958 119.484 0.474 RESID 215 (L): HA 3.683 3.683 3.783 -0.100 RESID 215 (L): C 179.981 179.981 179.083 0.898 RESID 215 (L): CA 57.697 57.697 57.958 -0.261 RESID 215 (L): CB 40.784 40.784 41.285 -0.501 RESID 215 (L): H 8.444 8.444 8.538 -0.094 RESID 216 (Q): N 121.480 121.480 117.098 4.382 RESID 216 (Q): HA 3.771 3.771 4.067 -0.296 RESID 216 (Q): C 179.051 179.051 177.159 1.892 RESID 216 (Q): CA 59.225 59.225 58.837 0.388 RESID 216 (Q): CB 29.684 29.684 28.553 1.131 RESID 216 (Q): H 8.502 8.502 8.505 -0.003 RESID 217 (N): N 116.472 116.472 115.623 0.849 RESID 217 (N): HA 4.327 4.327 4.597 -0.270 RESID 217 (N): C 177.562 177.562 176.687 0.875 RESID 217 (N): CA 55.639 55.639 54.614 1.025 RESID 217 (N): CB 38.444 38.444 38.533 -0.089 RESID 217 (N): H 8.044 8.044 7.584 0.460 RESID 218 (L): N 121.399 121.399 119.092 2.307 RESID 218 (L): HA 3.842 3.842 4.213 -0.371 RESID 218 (L): C 177.414 177.414 178.383 -0.969 RESID 218 (L): CA 56.948 56.948 56.425 0.523 RESID 218 (L): CB 42.894 42.894 42.161 0.733 RESID 218 (L): H 7.589 7.589 7.381 0.208 RESID 219 (A): N 117.806 117.806 119.808 -2.002 RESID 219 (A): HA 3.891 3.891 4.535 -0.644 RESID 219 (A): C 176.409 176.409 176.779 -0.370 RESID 219 (A): CA 52.398 52.398 51.938 0.460 RESID 219 (A): CB 18.638 18.638 18.544 0.094 RESID 219 (A): H 6.789 6.789 8.066 -1.277 N HA C CA CB H RESID 30 (T): -0.790 0.042 -0.256 -2.714 0.673 0.243 RESID 31 (I): 0.820 -0.345 -0.849 2.273 0.870 0.374 RESID 32 (Q): 0.427 -0.127 -0.205 -0.207 -0.119 -0.430 RESID 33 (Q): 0.748 0.004 0.439 0.389 -0.429 -0.352 RESID 34 (N): 0.072 -0.196 0.792 0.058 -1.240 0.126 RESID 35 (K): 2.149 -0.287 1.249 1.628 -0.928 0.418 RESID 36 (D): 3.342 -0.047 2.291 0.565 -1.058 0.673 RESID 37 (T): 4.005 -0.187 0.275 0.340 -1.115 0.672 RESID 38 (L): -0.427 -0.048 0.672 0.400 -0.152 0.092 RESID 39 (S): 4.103 0.214 -0.173 0.870 -0.414 0.463 RESID 40 (Q): 0.305 0.184 -1.494 -1.970 0.264 -0.358 RESID 41 (I): 5.069 -0.091 -0.123 1.295 1.358 -0.009 RESID 42 (V): -2.332 -0.381 0.295 2.272 -2.123 0.274 RESID 43 (V): 1.140 -0.221 0.214 -0.079 0.237 -0.215 RESID 44 (F): -1.392 -0.208 -0.589 0.601 -0.915 -0.002 RESID 45 (P): ----- 0.045 ----- -0.086 -0.502 ----- RESID 46 (T): -3.308 0.173 0.576 -1.943 0.490 -0.195 RESID 47 (G): -0.260 ----- 0.478 0.115 ----- -0.016 RESID 48 (N): ----- -0.151 ----- 0.188 -0.568 ----- RESID 49 (Y): -1.386 -0.174 -1.095 -0.584 -1.212 -0.429 RESID 50 (D): -5.315 -0.138 -1.567 -1.424 -0.809 0.059 RESID 51 (K): 4.610 -0.144 0.535 -0.274 0.148 0.088 RESID 52 (N): 0.698 -0.206 0.511 0.577 -0.078 -0.345 RESID 53 (E): 1.572 0.060 0.285 -1.427 -0.930 0.109 RESID 54 (A): -1.211 0.184 -0.567 -0.040 0.362 -0.263 RESID 55 (N): -3.462 -0.057 0.190 0.049 -0.246 0.126 RESID 56 (A): 1.513 0.077 0.551 0.306 -0.284 -0.063 RESID 57 (M): -1.160 0.079 0.256 -0.092 1.816 -0.367 RESID 58 (V): 0.464 -0.191 -0.610 0.957 -0.009 -0.484 RESID 59 (N): -1.561 -0.278 0.761 -0.364 -1.036 -0.128 RESID 60 (R): 0.016 0.089 1.066 1.339 0.623 -0.595 RESID 61 (L): 2.038 -0.484 -0.490 1.384 0.536 -0.049 RESID 62 (A): -4.574 -0.365 -2.994 -0.872 -0.815 -0.272 RESID 63 (N): -0.450 -0.059 1.949 -1.034 0.614 -0.329 RESID 64 (I): 2.883 -1.378 -1.296 4.080 0.348 0.422 RESID 65 (D): ----- -0.177 ----- 1.300 1.201 -2.620 RESID 66 (G): 0.432 ----- -0.267 0.950 ----- 0.207 RESID 67 (K): -1.281 0.093 2.367 0.776 -0.103 1.452 RESID 68 (Y): -1.207 -0.155 0.728 -0.901 -0.604 -0.325 RESID 69 (L): -4.205 -0.097 -0.509 -0.578 -0.053 -1.273 RESID 70 (N): 0.310 -0.134 0.650 0.270 -0.391 0.611 RESID 71 (A): -1.455 0.088 1.040 0.128 0.959 -0.484 RESID 72 (L): 1.387 -0.092 -0.268 0.739 -0.951 -0.113 RESID 73 (K): -0.942 0.082 0.875 0.268 0.108 -0.201 RESID 74 (Q): 2.683 -0.206 -0.982 0.573 -0.177 0.144 RESID 75 (N): -1.222 -0.173 -1.332 0.404 0.916 -0.277 RESID 76 (N): 0.444 0.087 -0.190 0.082 0.337 -0.069 RESID 77 (L): -0.486 -0.154 0.360 -0.148 -1.732 0.086 RESID 78 (K): 1.569 0.078 ----- -1.746 -2.427 -0.194 RESID 79 (I): 0.054 -0.460 -1.214 1.569 1.425 -0.797 RESID 80 (K): 0.285 -0.262 -0.313 0.808 -0.070 -0.530 RESID 81 (L): -1.334 0.385 0.641 -1.571 -0.767 -0.606 RESID 82 (L): -3.514 0.023 1.267 -0.904 -1.684 -0.000 RESID 83 (S): -0.114 0.245 0.520 -0.192 0.063 0.538 RESID 84 (G): 3.096 ----- -1.460 0.711 ----- -0.280 RESID 85 (K): -3.967 -0.560 1.733 0.612 1.120 0.024 RESID 86 (L): 1.001 -0.563 -0.260 1.036 0.380 0.541 RESID 87 (T): -12.313 -0.689 -2.471 -3.614 -0.200 -1.714 RESID 88 (D): -3.779 0.155 0.712 -1.301 -0.075 -0.741 RESID 89 (E): -0.610 -0.223 -0.105 -1.143 -0.588 -0.587 RESID 90 (K): -2.022 -0.163 0.757 0.603 0.081 -0.178 RESID 91 (E): -0.959 -0.080 -0.496 0.800 -0.826 1.716 RESID 92 (Y): 0.235 0.466 -0.061 0.068 -0.334 -0.487 RESID 93 (A): 1.809 0.036 3.140 0.925 -1.056 0.073 RESID 94 (Y): 4.926 -0.352 0.032 2.676 -1.694 0.805 RESID 95 (L): 1.052 -0.761 -0.146 0.418 -1.292 -0.484 RESID 96 (K): -0.107 0.019 0.943 -1.448 0.232 -0.814 RESID 97 (G): 10.680 ----- -1.207 1.543 ----- 1.284 RESID 98 (V): 5.382 -0.100 -0.771 -0.596 -0.838 0.744 RESID 99 (V): 5.053 -0.302 -0.436 1.353 0.365 0.360 RESID 100 (P): ----- -0.237 ----- -0.053 -0.535 ----- RESID 101 (K): 0.625 0.023 0.058 0.320 -0.460 -0.082 RESID 102 (G): 3.659 ----- 0.673 0.138 ----- -0.188 RESID 103 (W): -0.957 -0.317 -0.095 0.670 -1.652 0.034 RESID 104 (E): 3.907 -0.057 -0.103 1.628 -0.630 1.975 RESID 105 (G): ----- ----- ----- -0.424 ----- ----- RESID 106 (T): -2.787 -0.113 0.923 1.741 1.976 0.249 RESID 107 (G): -0.187 ----- -0.622 0.321 ----- 0.480 RESID 108 (K): 0.722 -0.128 0.453 0.867 1.016 -0.065 RESID 109 (T): -1.715 -0.057 0.413 -0.428 1.308 0.563 RESID 110 (W): -3.212 -0.189 -1.283 0.139 0.851 0.578 RESID 111 (D): -4.775 -0.031 ----- -1.108 0.170 -0.355 RESID 112 (D): -1.868 -0.375 0.461 1.482 1.242 -0.009 RESID 113 (V): 4.496 0.023 0.929 -0.050 -1.224 -0.101 RESID 114 (P): ----- -0.498 ----- 0.180 -0.726 ----- RESID 115 (G): -0.111 ----- ----- 1.073 ----- -0.558 RESID 116 (L): 5.601 -0.549 ----- 1.732 1.250 0.043 RESID 117 (G): 6.343 ----- ----- 0.798 ----- -0.213 RESID 118 (G): 1.244 ----- ----- 0.939 ----- -0.575 RESID 119 (S): 4.944 ----- ----- 0.699 0.094 0.328 RESID 120 (T): 1.464 -0.359 ----- -0.090 -0.472 0.199 RESID 121 (V): 3.385 0.352 ----- 1.276 1.044 -0.479 RESID 122 (A): 1.314 0.080 ----- 0.668 0.215 0.410 RESID 123 (L): -1.753 -0.039 0.137 -0.597 0.411 -0.344 RESID 124 (R): -1.113 -0.610 -0.612 4.310 -0.235 0.093 RESID 125 (I): 0.261 0.094 0.744 2.396 1.970 0.064 RESID 126 (G): 2.430 ----- 2.045 -0.193 ----- -0.227 RESID 127 (F): -0.052 -0.133 -3.285 1.411 -1.715 0.764 RESID 128 (S): 3.892 0.453 ----- 4.634 1.017 -0.780 RESID 129 (N): -3.443 -0.183 -2.170 0.173 -0.704 0.404 RESID 130 (K): -4.462 -0.175 -0.294 0.759 1.279 -0.757 RESID 131 (G): -0.191 ----- 0.879 -0.602 ----- -0.615 RESID 132 (K): 0.113 0.429 -1.293 -0.355 -2.451 -0.171 RESID 133 (G): -4.619 ----- 0.058 -0.391 ----- -0.538 RESID 134 (H): -0.502 -0.305 0.033 0.545 1.848 -0.065 RESID 135 (D): 0.915 0.438 ----- -0.644 1.535 0.305 RESID 136 (A): 10.765 0.297 ----- 0.230 0.586 3.732 RESID 137 (I): -1.566 0.129 ----- -1.275 -0.534 2.228 RESID 138 (N): 1.267 -0.296 -1.274 1.770 3.655 -1.263 RESID 139 (L): 1.457 -0.731 ----- 0.991 2.208 0.927 RESID 140 (E): -1.227 0.072 ----- -1.278 -0.004 1.610 RESID 141 (L): 3.277 -0.026 -0.917 1.484 0.302 1.775 RESID 142 (H): -3.441 -0.385 ----- -0.282 -1.329 -0.757 RESID 143 (E): -4.038 0.108 ----- -0.372 -0.273 0.325 RESID 144 (T): -1.851 -0.214 ----- 1.139 -2.050 -0.414 RESID 145 (A): 0.369 -0.849 0.371 0.570 2.144 -0.771 RESID 146 (H): -3.708 0.523 ----- -2.344 -1.138 -1.246 RESID 147 (A): 0.476 0.558 ----- -0.532 -0.309 -0.258 RESID 148 (I): 0.142 -0.225 ----- 0.137 0.324 0.007 RESID 149 (D): -1.380 -0.056 -1.512 -0.502 1.414 0.506 RESID 150 (H): -4.551 0.093 -1.642 0.460 -0.476 -0.012 RESID 151 (I): -3.338 -0.502 0.036 -0.885 -1.099 0.538 RESID 152 (V): -2.283 -0.077 0.202 -1.045 -0.473 -0.336 RESID 153 (L): -4.278 0.174 0.083 -1.462 0.477 -0.330 RESID 154 (N): 0.193 -0.171 -0.596 0.323 1.141 -0.518 RESID 155 (D): -1.522 -0.341 1.593 -0.043 -1.124 0.643 RESID 156 (I): 4.791 0.209 1.184 -0.008 -0.752 -1.533 RESID 157 (S): 8.751 -0.746 1.969 -0.169 -2.200 1.304 RESID 158 (K): -2.710 0.197 -0.111 -1.794 0.211 -0.672 RESID 159 (S): -0.227 0.045 -0.835 0.840 1.748 0.140 RESID 160 (A): -3.947 -0.056 ----- 0.447 -1.023 0.159 RESID 161 (Q): -1.740 -0.003 0.449 0.453 -0.158 0.563 RESID 162 (F): -2.296 -0.262 -0.446 1.769 0.547 0.045 RESID 163 (K): -1.037 -0.152 0.360 0.745 -0.946 0.521 RESID 164 (Q): -2.278 0.021 -0.600 -0.624 -0.284 -0.659 RESID 165 (I): 0.933 -0.335 0.431 0.328 0.192 -1.216 RESID 166 (F): -0.130 -0.015 -0.117 -1.333 0.422 0.373 RESID 167 (A): 0.714 -0.068 -0.093 -0.107 -0.133 -0.299 RESID 168 (K): -2.360 0.223 0.405 -1.336 1.238 -0.942 RESID 169 (E): 4.983 -0.285 -1.002 1.394 -0.061 0.116 RESID 170 (G): -3.672 ----- -2.526 -0.699 ----- -0.119 RESID 171 (R): -6.007 0.104 1.146 -1.278 -0.719 -0.219 RESID 172 (S): -0.281 -0.070 -1.469 0.211 0.891 -0.052 RESID 173 (L): 4.615 -0.338 -0.276 -0.833 1.625 1.597 RESID 174 (G): -1.605 ----- -2.140 -2.297 ----- -0.804 RESID 175 (N): -3.768 -0.478 ----- 1.565 -0.071 0.622 RESID 176 (V): -5.558 -0.412 0.118 0.786 0.670 -0.006 RESID 177 (N): -0.661 0.135 -3.011 -1.908 -0.738 0.243 RESID 178 (Y): 1.284 0.205 ----- 0.672 1.057 -0.124 RESID 179 (L): 1.731 -0.329 ----- 1.134 -0.149 0.120 RESID 180 (G): -12.032 ----- ----- -0.392 ----- -1.362 RESID 181 (V): -3.187 0.076 0.058 -0.543 1.246 -0.609 RESID 182 (Y): 3.177 0.219 0.490 -1.566 -0.300 -0.185 RESID 183 (P): ----- -0.892 ----- 0.828 -2.117 ----- RESID 184 (E): 0.756 0.141 2.511 -0.346 -0.668 1.664 RESID 185 (E): 0.722 0.684 ----- -1.434 -0.894 -0.072 RESID 186 (F): -0.879 0.081 1.238 2.871 0.587 0.457 RESID 187 (F): -2.423 -0.543 -1.805 1.022 0.558 0.451 RESID 188 (A): -0.365 -0.219 -1.141 -0.710 -1.953 -1.216 RESID 189 (E): -1.417 0.211 0.306 -1.276 0.834 0.075 RESID 190 (S): 0.580 -0.617 -1.116 1.260 -1.033 0.051 RESID 191 (F): 0.322 -0.428 0.490 0.004 0.766 -0.349 RESID 192 (A): -2.018 -0.084 -0.609 0.742 -0.172 -0.319 RESID 193 (Y): -2.055 -0.423 0.983 -0.906 0.919 0.194 RESID 194 (Y): -1.645 -0.615 1.534 0.491 -0.290 0.405 RESID 195 (Y): -3.005 -0.145 -0.446 0.933 1.362 -0.497 RESID 196 (L): 2.804 -0.208 -0.965 3.541 -3.737 -0.269 RESID 197 (N): -1.788 -0.288 -0.181 0.256 0.033 -0.307 RESID 198 (Q): -2.910 0.752 0.567 -0.588 0.416 -0.282 RESID 199 (D): 3.380 -0.028 1.422 -0.089 0.048 0.023 RESID 200 (T): 1.365 -0.248 ----- -0.369 0.974 1.155 RESID 201 (N): 4.134 -0.498 -0.649 1.879 1.271 -0.300 RESID 202 (S): -2.822 -0.136 0.876 -0.588 -0.196 -0.248 RESID 203 (K): 0.454 0.026 0.418 -0.483 -0.510 0.006 RESID 204 (L): 0.291 -0.238 -1.714 0.580 0.165 -0.015 RESID 205 (K): -1.690 -0.944 -1.545 0.493 0.151 -0.778 RESID 206 (S): -5.238 -0.177 0.294 -0.727 -0.112 -0.497 RESID 207 (A): 0.257 -0.188 1.077 0.942 0.180 0.009 RESID 208 (C): -2.350 -0.505 -2.031 -1.010 2.178 0.320 RESID 209 (P): ----- -0.085 ----- -0.049 -0.009 ----- RESID 210 (Q): 4.963 -0.013 1.552 1.129 0.760 2.497 RESID 211 (T): 7.292 -0.564 ----- 1.591 -0.696 1.100 RESID 212 (Y): 0.035 -0.662 -0.301 1.817 0.828 0.499 RESID 213 (S): -2.129 0.015 -0.339 0.798 -0.229 -0.036 RESID 214 (F): 0.070 -0.125 1.579 -0.051 0.011 0.071 RESID 215 (L): 0.474 -0.100 0.898 -0.261 -0.501 -0.094 RESID 216 (Q): 4.382 -0.296 1.892 0.388 1.131 -0.003 RESID 217 (N): 0.849 -0.270 0.875 1.025 -0.089 0.460 RESID 218 (L): 2.307 -0.371 -0.969 0.523 0.733 0.208 RESID 219 (A): -2.002 -0.644 -0.370 0.460 0.094 -1.277 DATA CS_STAT_INFO N RMS: 3.201 ppm Count: 183 Average Difference: 0.079 +/- 3.209 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 205 Average Difference: 0.104 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 153 Average Difference: 0.021 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 191 Average Difference: -0.212 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 175 Average Difference: 0.012 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 184 Average Difference: -0.012 +/- 0.742 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 121.359 -4.973 RESID 29 (T): HA 4.221 4.221 4.040 0.181 RESID 29 (T): C 176.111 176.111 175.964 0.147 RESID 29 (T): CA 64.034 64.034 64.826 -0.792 RESID 29 (T): CB 68.958 68.958 68.845 0.113 RESID 29 (T): H 8.428 8.428 8.420 0.008 RESID 30 (T): N 116.312 116.312 117.268 -0.956 RESID 30 (T): HA 4.111 4.111 4.058 0.053 RESID 30 (T): C 175.925 175.925 176.132 -0.207 RESID 30 (T): CA 64.324 64.324 66.560 -2.236 RESID 30 (T): CB 69.180 69.180 68.434 0.746 RESID 30 (T): H 8.171 8.171 8.393 -0.222 RESID 31 (I): N 121.502 121.502 119.705 1.797 RESID 31 (I): HA 3.796 3.796 4.038 -0.242 RESID 31 (I): C 177.823 177.823 178.127 -0.304 RESID 31 (I): CA 64.297 64.297 61.870 2.427 RESID 31 (I): CB 37.118 37.118 36.061 1.057 RESID 31 (I): H 7.928 7.928 7.726 0.202 RESID 32 (Q): N 119.789 119.789 120.001 -0.212 RESID 32 (Q): HA 3.868 3.868 4.033 -0.165 RESID 32 (Q): C 178.493 178.493 178.351 0.142 RESID 32 (Q): CA 59.085 59.085 59.102 -0.017 RESID 32 (Q): CB 28.306 28.306 28.566 -0.260 RESID 32 (Q): H 8.089 8.089 7.859 0.230 RESID 33 (Q): N 119.307 119.307 118.425 0.882 RESID 33 (Q): HA 4.114 4.114 4.113 0.001 RESID 33 (Q): C 178.697 178.697 178.378 0.319 RESID 33 (Q): CA 58.895 58.895 58.537 0.358 RESID 33 (Q): CB 28.105 28.105 28.450 -0.345 RESID 33 (Q): H 8.137 8.137 8.475 -0.338 RESID 34 (N): N 119.981 119.981 119.896 0.085 RESID 34 (N): HA 4.362 4.362 4.583 -0.221 RESID 34 (N): C 178.325 178.325 177.610 0.715 RESID 34 (N): CA 55.425 55.425 55.613 -0.188 RESID 34 (N): CB 36.977 36.977 38.096 -1.119 RESID 34 (N): H 8.415 8.415 8.269 0.146 RESID 35 (K): N 121.518 121.518 120.738 0.780 RESID 35 (K): HA 3.832 3.832 4.037 -0.205 RESID 35 (K): C 179.349 179.349 178.549 0.800 RESID 35 (K): CA 60.893 60.893 60.230 0.663 RESID 35 (K): CB 31.599 31.599 32.424 -0.825 RESID 35 (K): H 8.702 8.702 8.346 0.356 RESID 36 (D): N 122.322 122.322 118.450 3.872 RESID 36 (D): HA 4.446 4.446 4.520 -0.074 RESID 36 (D): C 180.130 180.130 178.295 1.835 RESID 36 (D): CA 57.748 57.748 57.117 0.631 RESID 36 (D): CB 39.817 39.817 40.824 -1.007 RESID 36 (D): H 8.175 8.175 7.881 0.294 RESID 37 (T): N 121.354 121.354 116.677 4.677 RESID 37 (T): HA 3.843 3.843 4.107 -0.265 RESID 37 (T): C 176.949 176.949 176.688 0.261 RESID 37 (T): CA 67.086 67.086 66.550 0.535 RESID 37 (T): CB 67.656 67.656 68.903 -1.247 RESID 37 (T): H 8.507 8.507 7.610 0.897 RESID 38 (L): N 119.940 119.940 122.857 -2.917 RESID 38 (L): HA 3.948 3.948 3.908 0.040 RESID 38 (L): C 178.790 178.790 178.171 0.619 RESID 38 (L): CA 58.147 58.147 58.200 -0.053 RESID 38 (L): CB 41.414 41.414 41.498 -0.084 RESID 38 (L): H 8.688 8.688 8.633 0.055 RESID 39 (S): N 116.718 116.718 112.943 3.775 RESID 39 (S): HA 4.404 4.404 4.188 0.216 RESID 39 (S): C 175.739 175.739 175.694 0.045 RESID 39 (S): CA 61.659 61.659 60.988 0.671 RESID 39 (S): CB 62.751 62.751 63.279 -0.528 RESID 39 (S): H 8.220 8.220 8.043 0.177 RESID 40 (Q): N 118.085 118.085 116.787 1.298 RESID 40 (Q): HA 4.420 4.420 4.280 0.140 RESID 40 (Q): C 175.776 175.776 176.996 -1.220 RESID 40 (Q): CA 55.942 55.942 56.873 -0.931 RESID 40 (Q): CB 29.351 29.351 29.275 0.076 RESID 40 (Q): H 7.492 7.492 7.794 -0.302 RESID 41 (I): N 115.794 115.794 109.421 6.373 RESID 41 (I): HA 4.332 4.332 4.459 -0.127 RESID 41 (I): C 174.455 174.455 174.682 -0.227 RESID 41 (I): CA 62.334 62.334 60.721 1.613 RESID 41 (I): CB 41.413 41.413 40.592 0.821 RESID 41 (I): H 7.520 7.520 7.775 -0.255 RESID 42 (V): N 120.293 120.293 123.016 -2.723 RESID 42 (V): HA 4.476 4.476 4.734 -0.258 RESID 42 (V): C 175.683 175.683 175.184 0.499 RESID 42 (V): CA 62.351 62.351 61.719 0.632 RESID 42 (V): CB 31.716 31.716 33.752 -2.036 RESID 42 (V): H 8.052 8.052 7.884 0.168 RESID 43 (V): N 129.863 129.863 127.464 2.399 RESID 43 (V): HA 4.146 4.146 4.464 -0.318 RESID 43 (V): C 174.995 174.995 173.822 1.173 RESID 43 (V): CA 61.044 61.044 60.402 0.642 RESID 43 (V): CB 33.869 33.869 35.364 -1.494 RESID 43 (V): H 8.865 8.865 8.837 0.028 RESID 44 (F): N 126.292 126.292 127.615 -1.323 RESID 44 (F): HA 4.420 4.420 4.767 -0.347 RESID 44 (F): C 173.376 173.376 174.589 -1.213 RESID 44 (F): CA 56.797 56.797 55.390 1.407 RESID 44 (F): CB 37.723 37.723 39.197 -1.474 RESID 44 (F): H 8.624 8.624 8.472 0.152 RESID 45 (P): HA 4.592 4.592 4.520 0.072 RESID 45 (P): CA 62.577 62.577 62.513 0.064 RESID 45 (P): CB 31.511 31.511 32.375 -0.864 RESID 46 (T): N 110.574 110.574 112.286 -1.712 RESID 46 (T): HA 4.366 4.366 4.187 0.179 RESID 46 (T): C 175.620 175.620 174.957 0.663 RESID 46 (T): CA 62.019 62.019 63.817 -1.798 RESID 46 (T): CB 69.784 69.784 68.901 0.883 RESID 46 (T): H 8.258 8.258 8.740 -0.482 RESID 47 (G): N 110.375 110.375 109.437 0.938 RESID 47 (G): C 173.358 173.358 172.647 0.711 RESID 47 (G): CA 44.476 44.476 44.796 -0.320 RESID 47 (G): H 8.077 8.077 7.387 0.690 RESID 48 (N): HA 4.680 4.680 4.389 0.291 RESID 48 (N): CA 53.740 53.740 53.599 0.141 RESID 48 (N): CB 38.528 38.528 38.565 -0.036 RESID 49 (Y): N 118.289 118.289 116.399 1.890 RESID 49 (Y): HA 4.698 4.698 4.681 0.017 RESID 49 (Y): C 172.874 172.874 174.634 -1.760 RESID 49 (Y): CA 55.897 55.897 56.982 -1.085 RESID 49 (Y): CB 39.307 39.307 39.619 -0.312 RESID 49 (Y): H 7.747 7.747 7.866 -0.119 RESID 50 (D): N 118.670 118.670 121.841 -3.171 RESID 50 (D): HA 4.497 4.497 4.371 0.126 RESID 50 (D): C 175.479 175.479 176.970 -1.491 RESID 50 (D): CA 53.106 53.106 54.536 -1.431 RESID 50 (D): CB 39.654 39.654 40.395 -0.741 RESID 50 (D): H 8.869 8.869 8.450 0.419 RESID 51 (K): N 128.533 128.533 122.083 6.450 RESID 51 (K): HA 3.870 3.870 3.860 0.010 RESID 51 (K): C 178.623 178.623 178.303 0.320 RESID 51 (K): CA 59.363 59.363 58.825 0.538 RESID 51 (K): CB 32.232 32.232 31.873 0.359 RESID 51 (K): H 7.997 7.997 8.540 -0.543 RESID 52 (N): N 117.129 117.129 117.035 0.094 RESID 52 (N): HA 4.441 4.441 4.541 -0.100 RESID 52 (N): C 178.325 178.325 178.146 0.179 RESID 52 (N): CA 56.257 56.257 55.763 0.494 RESID 52 (N): CB 37.753 37.753 37.716 0.037 RESID 52 (N): H 8.194 8.194 8.497 -0.303 RESID 53 (E): N 123.137 123.137 121.076 2.061 RESID 53 (E): HA 4.392 4.392 4.261 0.131 RESID 53 (E): C 178.437 178.437 178.292 0.145 RESID 53 (E): CA 57.385 57.385 59.169 -1.784 RESID 53 (E): CB 28.631 28.631 29.553 -0.922 RESID 53 (E): H 8.005 8.005 8.067 -0.062 RESID 54 (A): N 121.708 121.708 122.856 -1.148 RESID 54 (A): HA 4.164 4.164 4.042 0.122 RESID 54 (A): C 179.080 179.080 179.023 0.057 RESID 54 (A): CA 55.653 55.653 55.778 -0.125 RESID 54 (A): CB 18.717 18.717 18.532 0.184 RESID 54 (A): H 8.428 8.428 7.644 0.784 RESID 55 (N): N 114.227 114.227 117.631 -3.404 RESID 55 (N): HA 4.483 4.483 4.520 -0.037 RESID 55 (N): C 177.637 177.637 177.370 0.267 RESID 55 (N): CA 55.932 55.932 56.549 -0.617 RESID 55 (N): CB 37.830 37.830 38.712 -0.882 RESID 55 (N): H 8.259 8.259 8.446 -0.187 RESID 56 (A): N 124.291 124.291 122.822 1.469 RESID 56 (A): HA 4.142 4.142 4.115 0.027 RESID 56 (A): C 180.223 180.223 179.621 0.602 RESID 56 (A): CA 55.383 55.383 54.930 0.453 RESID 56 (A): CB 17.921 17.921 18.180 -0.259 RESID 56 (A): H 7.923 7.923 8.209 -0.286 RESID 57 (M): N 117.868 117.868 119.644 -1.776 RESID 57 (M): HA 4.149 4.149 4.073 0.076 RESID 57 (M): C 178.623 178.623 178.165 0.458 RESID 57 (M): CA 59.273 59.273 59.237 0.036 RESID 57 (M): CB 34.742 34.742 32.893 1.849 RESID 57 (M): H 7.947 7.947 8.015 -0.068 RESID 58 (V): N 118.931 118.931 118.277 0.654 RESID 58 (V): HA 3.387 3.387 3.596 -0.209 RESID 58 (V): C 177.265 177.265 178.025 -0.760 RESID 58 (V): CA 67.555 67.555 66.706 0.849 RESID 58 (V): CB 31.151 31.151 31.231 -0.080 RESID 58 (V): H 7.757 7.757 8.237 -0.480 RESID 59 (N): N 117.092 117.092 118.743 -1.651 RESID 59 (N): HA 4.215 4.215 4.475 -0.260 RESID 59 (N): C 178.139 178.139 177.138 1.001 RESID 59 (N): CA 56.197 56.197 56.688 -0.491 RESID 59 (N): CB 37.813 37.813 38.810 -0.998 RESID 59 (N): H 8.290 8.290 8.408 -0.118 RESID 60 (R): N 119.679 119.679 119.235 0.444 RESID 60 (R): HA 4.103 4.103 4.570 -0.467 RESID 60 (R): C 179.734 179.734 178.262 1.472 RESID 60 (R): CA 60.789 60.789 58.265 2.524 RESID 60 (R): CB 30.898 30.898 29.938 0.960 RESID 60 (R): H 7.739 7.739 8.215 -0.476 RESID 61 (L): N 119.644 119.644 118.625 1.019 RESID 61 (L): HA 3.842 3.842 4.283 -0.441 RESID 61 (L): C 177.786 177.786 178.528 -0.742 RESID 61 (L): CA 57.799 57.799 56.318 1.481 RESID 61 (L): CB 42.585 42.585 41.878 0.707 RESID 61 (L): H 8.027 8.027 8.075 -0.048 RESID 62 (A): N 117.508 117.508 121.934 -4.426 RESID 62 (A): HA 3.775 3.775 4.158 -0.383 RESID 62 (A): C 175.981 175.981 178.701 -2.720 RESID 62 (A): CA 53.466 53.466 54.347 -0.881 RESID 62 (A): CB 17.557 17.557 18.937 -1.380 RESID 62 (A): H 7.817 7.817 8.115 -0.298 RESID 63 (N): N 114.803 114.803 115.829 -1.026 RESID 63 (N): HA 4.596 4.596 4.624 -0.028 RESID 63 (N): C 177.060 177.060 175.245 1.815 RESID 63 (N): CA 53.748 53.748 53.813 -0.065 RESID 63 (N): CB 39.344 39.344 37.647 1.697 RESID 63 (N): H 7.384 7.384 8.072 -0.688 RESID 64 (I): N 119.980 119.980 118.959 1.021 RESID 64 (I): HA 2.389 2.389 3.937 -1.548 RESID 64 (I): C 173.581 173.581 175.961 -2.380 RESID 64 (I): CA 63.025 63.025 61.484 1.541 RESID 64 (I): CB 37.345 37.345 38.945 -1.600 RESID 64 (I): H 7.580 7.580 7.466 0.114 RESID 65 (D): HA 4.267 4.267 4.767 -0.500 RESID 65 (D): CA 56.260 56.260 53.666 2.594 RESID 65 (D): CB 43.035 43.035 43.538 -0.503 RESID 65 (D): H 5.020 5.020 8.207 -3.187 RESID 66 (G): N 113.164 113.164 110.551 2.613 RESID 66 (G): C 175.423 175.423 175.595 -0.172 RESID 66 (G): CA 48.067 48.067 47.281 0.786 RESID 66 (G): H 9.138 9.138 8.818 0.320 RESID 67 (K): N 120.670 120.670 122.026 -1.356 RESID 67 (K): HA 3.974 3.974 3.851 0.123 RESID 67 (K): C 180.391 180.391 178.750 1.641 RESID 67 (K): CA 59.498 59.498 59.004 0.494 RESID 67 (K): CB 31.691 31.691 31.790 -0.099 RESID 67 (K): H 9.108 9.108 8.530 0.578 RESID 68 (Y): N 116.278 116.278 118.489 -2.211 RESID 68 (Y): HA 4.422 4.422 4.405 0.017 RESID 68 (Y): C 178.288 178.288 178.128 0.160 RESID 68 (Y): CA 58.553 58.553 59.947 -1.394 RESID 68 (Y): CB 38.083 38.083 38.129 -0.046 RESID 68 (Y): H 7.214 7.214 7.220 -0.006 RESID 69 (L): N 116.701 116.701 121.084 -4.383 RESID 69 (L): HA 3.806 3.806 3.922 -0.116 RESID 69 (L): C 178.344 178.344 178.977 -0.633 RESID 69 (L): CA 58.003 58.003 58.034 -0.031 RESID 69 (L): CB 41.414 41.414 41.121 0.293 RESID 69 (L): H 7.111 7.111 7.809 -0.698 RESID 70 (N): N 116.788 116.788 116.725 0.063 RESID 70 (N): HA 4.221 4.221 4.420 -0.199 RESID 70 (N): C 177.432 177.432 176.992 0.440 RESID 70 (N): CA 56.482 56.482 55.636 0.846 RESID 70 (N): CB 37.925 37.925 38.249 -0.324 RESID 70 (N): H 8.900 8.900 8.734 0.166 RESID 71 (A): N 121.526 121.526 123.272 -1.746 RESID 71 (A): HA 4.234 4.234 4.410 -0.176 RESID 71 (A): C 180.837 180.837 179.568 1.269 RESID 71 (A): CA 54.952 54.952 54.543 0.409 RESID 71 (A): CB 19.362 19.362 18.676 0.686 RESID 71 (A): H 7.214 7.214 7.377 -0.163 RESID 72 (L): N 120.223 120.223 119.005 1.218 RESID 72 (L): HA 3.786 3.786 3.864 -0.078 RESID 72 (L): C 178.474 178.474 178.762 -0.288 RESID 72 (L): CA 58.426 58.426 57.578 0.848 RESID 72 (L): CB 40.610 40.610 41.510 -0.900 RESID 72 (L): H 8.165 8.165 8.325 -0.160 RESID 73 (K): N 119.642 119.642 120.198 -0.556 RESID 73 (K): HA 4.067 4.067 3.921 0.146 RESID 73 (K): C 180.651 180.651 179.322 1.329 RESID 73 (K): CA 59.408 59.408 59.572 -0.164 RESID 73 (K): CB 32.025 32.025 32.435 -0.410 RESID 73 (K): H 7.828 7.828 8.439 -0.611 RESID 74 (Q): N 120.131 120.131 117.056 3.075 RESID 74 (Q): HA 3.999 3.999 4.190 -0.191 RESID 74 (Q): C 176.688 176.688 177.023 -0.335 RESID 74 (Q): CA 58.477 58.477 58.044 0.433 RESID 74 (Q): CB 28.201 28.201 28.387 -0.186 RESID 74 (Q): H 8.422 8.422 8.069 0.353 RESID 75 (N): N 114.522 114.522 117.290 -2.768 RESID 75 (N): HA 4.568 4.568 4.791 -0.223 RESID 75 (N): C 173.190 173.190 174.139 -0.949 RESID 75 (N): CA 54.040 54.040 53.314 0.726 RESID 75 (N): CB 39.974 39.974 38.941 1.033 RESID 75 (N): H 7.323 7.323 7.513 -0.190 RESID 76 (N): N 115.310 115.310 114.549 0.761 RESID 76 (N): HA 4.378 4.378 4.225 0.153 RESID 76 (N): C 173.469 173.469 173.941 -0.472 RESID 76 (N): CA 54.302 54.302 54.304 -0.002 RESID 76 (N): CB 36.823 36.823 36.889 -0.066 RESID 76 (N): H 8.114 8.114 8.006 0.108 RESID 77 (L): N 120.098 120.098 119.803 0.295 RESID 77 (L): HA 4.237 4.237 4.669 -0.432 RESID 77 (L): C 175.721 175.721 175.827 -0.106 RESID 77 (L): CA 55.099 55.099 55.217 -0.118 RESID 77 (L): CB 42.045 42.045 43.584 -1.539 RESID 77 (L): H 7.592 7.592 7.254 0.338 RESID 78 (K): N 122.536 122.536 122.024 0.512 RESID 78 (K): HA 5.144 5.144 4.968 0.176 RESID 78 (K): CA 52.881 52.881 54.511 -1.630 RESID 78 (K): CB 33.427 33.427 35.748 -2.321 RESID 78 (K): H 8.044 8.044 8.170 -0.126 RESID 79 (I): N 122.630 122.630 122.751 -0.121 RESID 79 (I): HA 4.228 4.228 4.580 -0.352 RESID 79 (I): C 174.139 174.139 174.805 -0.666 RESID 79 (I): CA 60.255 60.255 58.967 1.288 RESID 79 (I): CB 39.561 39.561 37.490 2.071 RESID 79 (I): H 8.163 8.163 8.847 -0.684 RESID 80 (K): N 127.357 127.357 128.720 -1.363 RESID 80 (K): HA 4.471 4.471 4.626 -0.155 RESID 80 (K): C 174.530 174.530 174.625 -0.095 RESID 80 (K): CA 55.821 55.821 54.752 1.069 RESID 80 (K): CB 33.978 33.978 34.505 -0.527 RESID 80 (K): H 8.610 8.610 9.101 -0.491 RESID 81 (L): N 124.666 124.666 126.724 -2.058 RESID 81 (L): HA 5.037 5.037 4.946 0.091 RESID 81 (L): C 175.944 175.944 176.156 -0.212 RESID 81 (L): CA 53.106 53.106 54.441 -1.335 RESID 81 (L): CB 41.533 41.533 42.799 -1.266 RESID 81 (L): H 8.209 8.209 8.489 -0.280 RESID 82 (L): N 120.621 120.621 122.687 -2.066 RESID 82 (L): HA 4.715 4.715 4.715 -0.000 RESID 82 (L): C 177.786 177.786 177.205 0.581 RESID 82 (L): CA 53.241 53.241 53.664 -0.423 RESID 82 (L): CB 43.935 43.935 45.407 -1.472 RESID 82 (L): H 9.014 9.014 8.864 0.150 RESID 83 (S): N 115.904 115.904 118.260 -2.356 RESID 83 (S): HA 4.679 4.679 4.359 0.320 RESID 83 (S): C 174.827 174.827 174.273 0.554 RESID 83 (S): CA 57.899 57.899 59.241 -1.342 RESID 83 (S): CB 64.191 64.191 63.814 0.377 RESID 83 (S): H 9.197 9.197 8.786 0.411 RESID 84 (G): N 112.888 112.888 108.542 4.346 RESID 84 (G): C 171.888 171.888 172.985 -1.097 RESID 84 (G): CA 44.193 44.193 44.369 -0.176 RESID 84 (G): H 7.442 7.442 7.493 -0.051 RESID 85 (K): N 115.351 115.351 119.758 -4.407 RESID 85 (K): HA 3.856 3.856 4.264 -0.408 RESID 85 (K): C 179.758 179.758 178.391 1.367 RESID 85 (K): CA 56.482 56.482 55.986 0.496 RESID 85 (K): CB 33.762 33.762 32.735 1.027 RESID 85 (K): H 8.114 8.114 8.230 -0.116 RESID 86 (L): N 124.335 124.335 124.374 -0.039 RESID 86 (L): HA 3.626 3.626 4.085 -0.459 RESID 86 (L): C 177.488 177.488 178.103 -0.615 RESID 86 (L): CA 58.958 58.958 58.562 0.397 RESID 86 (L): CB 42.734 42.734 42.114 0.620 RESID 86 (L): H 9.287 9.287 9.146 0.141 RESID 87 (T): N 97.035 97.035 106.999 -9.964 RESID 87 (T): HA 3.598 3.598 4.258 -0.660 RESID 87 (T): C 173.748 173.748 175.504 -1.756 RESID 87 (T): CA 61.061 61.061 64.401 -3.340 RESID 87 (T): CB 67.683 67.683 68.043 -0.360 RESID 87 (T): H 6.446 6.446 8.160 -1.714 RESID 88 (D): N 117.919 117.919 120.219 -2.300 RESID 88 (D): HA 4.592 4.592 4.744 -0.152 RESID 88 (D): C 177.302 177.302 176.545 0.757 RESID 88 (D): CA 54.900 54.900 54.006 0.894 RESID 88 (D): CB 40.967 40.967 41.677 -0.710 RESID 88 (D): H 7.095 7.095 7.596 -0.500 RESID 89 (E): N 119.162 119.162 120.820 -1.658 RESID 89 (E): HA 4.219 4.219 4.421 -0.202 RESID 89 (E): C 177.823 177.823 177.721 0.102 RESID 89 (E): CA 54.778 54.778 56.209 -1.431 RESID 89 (E): CB 30.067 30.067 30.777 -0.710 RESID 89 (E): H 7.323 7.323 7.855 -0.532 RESID 90 (K): N 124.490 124.490 122.384 2.106 RESID 90 (K): HA 3.852 3.852 4.005 -0.153 RESID 90 (K): C 178.958 178.958 177.040 1.918 RESID 90 (K): CA 59.858 59.858 58.994 0.864 RESID 90 (K): CB 32.052 32.052 31.999 0.053 RESID 90 (K): H 8.730 8.730 8.666 0.064 RESID 91 (E): N 117.474 117.474 119.479 -2.005 RESID 91 (E): HA 3.956 3.956 4.129 -0.173 RESID 91 (E): C 176.018 176.018 178.019 -2.001 RESID 91 (E): CA 58.373 58.373 57.236 1.137 RESID 91 (E): CB 27.805 27.805 28.778 -0.973 RESID 91 (E): H 10.010 10.010 8.323 1.687 RESID 92 (Y): N 115.412 115.412 120.321 -4.909 RESID 92 (Y): HA 4.733 4.733 4.481 0.252 RESID 92 (Y): C 175.628 175.628 177.017 -1.389 RESID 92 (Y): CA 55.909 55.909 57.111 -1.202 RESID 92 (Y): CB 38.011 38.011 36.520 1.491 RESID 92 (Y): H 7.211 7.211 7.806 -0.595 RESID 93 (A): N 124.948 124.948 123.992 0.956 RESID 93 (A): HA 4.146 4.146 4.283 -0.137 RESID 93 (A): C 180.130 180.130 177.743 2.387 RESID 93 (A): CA 55.087 55.087 54.372 0.715 RESID 93 (A): CB 17.737 17.737 18.252 -0.515 RESID 93 (A): H 7.385 7.385 8.198 -0.813 RESID 94 (Y): N 115.280 115.280 112.982 2.298 RESID 94 (Y): HA 4.311 4.311 4.601 -0.290 RESID 94 (Y): C 175.628 175.628 176.715 -1.087 RESID 94 (Y): CA 58.639 58.639 57.078 1.561 RESID 94 (Y): CB 36.182 36.182 38.622 -2.440 RESID 94 (Y): H 8.109 8.109 7.704 0.405 RESID 95 (L): N 122.115 122.115 121.584 0.531 RESID 95 (L): HA 3.733 3.733 3.793 -0.060 RESID 95 (L): C 176.446 176.446 175.910 0.536 RESID 95 (L): CA 54.141 54.141 54.111 0.029 RESID 95 (L): CB 40.424 40.424 40.182 0.242 RESID 95 (L): H 7.120 7.120 7.542 -0.422 RESID 96 (K): N 119.941 119.941 117.379 2.562 RESID 96 (K): HA 4.159 4.159 4.450 -0.291 RESID 96 (K): C 178.995 178.995 177.804 1.191 RESID 96 (K): CA 58.352 58.352 57.960 0.392 RESID 96 (K): CB 32.603 32.603 33.315 -0.712 RESID 96 (K): H 7.409 7.409 7.841 -0.432 RESID 97 (G): N 115.022 115.022 107.014 8.008 RESID 97 (G): C 173.277 173.277 174.438 -1.161 RESID 97 (G): CA 46.001 46.001 44.575 1.426 RESID 97 (G): H 9.784 9.784 8.352 1.432 RESID 98 (V): N 122.882 122.882 118.695 4.187 RESID 98 (V): HA 4.021 4.021 4.090 -0.069 RESID 98 (V): C 174.697 174.697 175.439 -0.742 RESID 98 (V): CA 62.472 62.472 62.982 -0.510 RESID 98 (V): CB 31.691 31.691 32.344 -0.653 RESID 98 (V): H 8.173 8.173 7.590 0.583 RESID 99 (V): N 130.243 130.243 125.270 4.973 RESID 99 (V): HA 4.237 4.237 4.493 -0.256 RESID 99 (V): C 174.640 174.640 175.051 -0.411 RESID 99 (V): CA 60.758 60.758 59.358 1.400 RESID 99 (V): CB 33.149 33.149 33.056 0.093 RESID 99 (V): H 8.826 8.826 8.425 0.401 RESID 100 (P): HA 4.113 4.113 4.331 -0.218 RESID 100 (P): CA 62.026 62.026 61.833 0.193 RESID 100 (P): CB 31.150 31.150 31.576 -0.426 RESID 101 (K): N 123.142 123.142 122.227 0.915 RESID 101 (K): HA 4.182 4.182 3.798 0.384 RESID 101 (K): C 177.693 177.693 177.499 0.194 RESID 101 (K): CA 57.832 57.832 57.783 0.049 RESID 101 (K): CB 31.511 31.511 30.853 0.658 RESID 101 (K): H 8.346 8.346 8.357 -0.011 RESID 102 (G): N 115.377 115.377 113.074 2.303 RESID 102 (G): C 175.739 175.739 175.067 0.672 RESID 102 (G): CA 45.333 45.333 45.094 0.239 RESID 102 (G): H 9.344 9.344 9.218 0.126 RESID 103 (W): N 120.309 120.309 121.489 -1.180 RESID 103 (W): HA 4.750 4.750 4.908 -0.158 RESID 103 (W): C 176.818 176.818 176.587 0.231 RESID 103 (W): CA 55.694 55.694 54.847 0.847 RESID 103 (W): CB 28.223 28.223 29.128 -0.905 RESID 103 (W): H 8.275 8.275 8.138 0.137 RESID 104 (E): N 125.509 125.509 119.839 5.670 RESID 104 (E): HA 4.050 4.050 4.109 -0.059 RESID 104 (E): C 178.008 178.008 177.678 0.330 RESID 104 (E): CA 60.353 60.353 58.825 1.528 RESID 104 (E): CB 27.646 27.646 28.871 -1.225 RESID 104 (E): H 9.793 9.793 8.552 1.241 RESID 105 (G): CA 45.626 45.626 45.267 0.359 RESID 106 (T): N 107.900 107.900 114.406 -6.506 RESID 106 (T): HA 4.286 4.286 4.191 0.095 RESID 106 (T): C 176.297 176.297 176.183 0.114 RESID 106 (T): CA 62.841 62.841 62.177 0.664 RESID 106 (T): CB 71.647 71.647 69.087 2.560 RESID 106 (T): H 7.708 7.708 7.725 -0.017 RESID 107 (G): N 110.957 110.957 109.616 1.341 RESID 107 (G): C 173.451 173.451 174.108 -0.657 RESID 107 (G): CA 45.403 45.403 45.138 0.265 RESID 107 (G): H 8.282 8.282 7.763 0.519 RESID 108 (K): N 120.663 120.663 121.530 -0.867 RESID 108 (K): HA 4.495 4.495 4.390 0.105 RESID 108 (K): C 175.925 175.925 175.727 0.198 RESID 108 (K): CA 55.529 55.529 55.771 -0.242 RESID 108 (K): CB 34.895 34.895 33.056 1.839 RESID 108 (K): H 7.783 7.783 7.698 0.085 RESID 109 (T): N 109.589 109.589 112.234 -2.645 RESID 109 (T): HA 4.858 4.858 4.775 0.083 RESID 109 (T): C 176.465 176.465 175.958 0.507 RESID 109 (T): CA 59.751 59.751 59.888 -0.137 RESID 109 (T): CB 72.983 72.983 71.772 1.211 RESID 109 (T): H 8.642 8.642 8.135 0.507 RESID 110 (W): N 120.044 120.044 121.756 -1.712 RESID 110 (W): HA 4.049 4.049 4.391 -0.342 RESID 110 (W): C 177.135 177.135 178.519 -1.384 RESID 110 (W): CA 61.407 61.407 60.551 0.856 RESID 110 (W): CB 29.801 29.801 29.076 0.725 RESID 110 (W): H 9.185 9.185 8.969 0.216 RESID 111 (D): N 113.992 113.992 119.447 -5.455 RESID 111 (D): HA 4.307 4.307 4.410 -0.103 RESID 111 (D): CA 56.257 56.257 57.103 -0.846 RESID 111 (D): CB 40.952 40.952 40.715 0.237 RESID 111 (D): H 8.191 8.191 7.734 0.457 RESID 112 (D): N 115.237 115.237 118.551 -3.314 RESID 112 (D): HA 4.614 4.614 4.726 -0.112 RESID 112 (D): C 176.390 176.390 176.577 -0.187 RESID 112 (D): CA 54.288 54.288 54.140 0.148 RESID 112 (D): CB 42.945 42.945 41.762 1.183 RESID 112 (D): H 7.963 7.963 7.941 0.022 RESID 113 (V): N 125.463 125.463 121.103 4.360 RESID 113 (V): HA 4.166 4.166 4.265 -0.099 RESID 113 (V): C 176.328 176.328 174.951 1.377 RESID 113 (V): CA 60.893 60.893 60.582 0.311 RESID 113 (V): CB 32.475 32.475 33.920 -1.445 RESID 113 (V): H 7.611 7.611 7.480 0.131 RESID 114 (P): HA 4.121 4.121 4.713 -0.592 RESID 114 (P): CA 63.780 63.780 63.127 0.653 RESID 114 (P): CB 31.635 31.635 32.462 -0.827 RESID 115 (G): N 104.190 104.190 106.117 -1.927 RESID 115 (G): CA 45.567 45.567 45.134 0.433 RESID 115 (G): H 6.802 6.802 7.555 -0.753 RESID 116 (L): N 121.637 121.637 115.761 5.876 RESID 116 (L): HA 4.485 4.485 4.936 -0.451 RESID 116 (L): CA 55.200 55.200 53.613 1.587 RESID 116 (L): CB 46.027 46.027 44.779 1.248 RESID 116 (L): H 8.846 8.846 8.650 0.196 RESID 117 (G): N 111.343 111.343 105.453 5.890 RESID 117 (G): CA 44.916 44.916 44.315 0.601 RESID 117 (G): H 8.186 8.186 8.468 -0.282 RESID 118 (G): N 109.698 109.698 109.296 0.402 RESID 118 (G): CA 46.111 46.111 45.360 0.751 RESID 118 (G): H 6.950 6.950 7.557 -0.607 RESID 119 (S): N 119.174 119.174 115.086 4.088 RESID 119 (S): CA 60.625 60.625 59.849 0.776 RESID 119 (S): CB 63.514 63.514 63.421 0.093 RESID 119 (S): H 8.707 8.707 8.294 0.413 RESID 120 (T): N 110.487 110.487 110.349 0.138 RESID 120 (T): HA 4.403 4.403 4.817 -0.414 RESID 120 (T): CA 60.078 60.078 60.106 -0.028 RESID 120 (T): CB 71.154 71.154 71.795 -0.641 RESID 120 (T): H 7.486 7.486 7.319 0.167 RESID 121 (V): N 119.656 119.656 116.338 3.318 RESID 121 (V): HA 4.902 4.902 4.666 0.236 RESID 121 (V): CA 61.228 61.228 60.027 1.201 RESID 121 (V): CB 34.650 34.650 33.518 1.132 RESID 121 (V): H 8.019 8.019 8.642 -0.623 RESID 122 (A): N 130.711 130.711 128.890 1.821 RESID 122 (A): HA 5.415 5.415 5.496 -0.081 RESID 122 (A): CA 50.630 50.630 49.786 0.844 RESID 122 (A): CB 21.779 21.779 22.086 -0.307 RESID 122 (A): H 8.566 8.566 8.192 0.374 RESID 123 (L): N 119.768 119.768 122.726 -2.958 RESID 123 (L): HA 4.789 4.789 4.715 0.074 RESID 123 (L): C 175.144 175.144 175.129 0.015 RESID 123 (L): CA 53.241 53.241 54.126 -0.885 RESID 123 (L): CB 47.086 47.086 45.657 1.429 RESID 123 (L): H 8.614 8.614 8.822 -0.208 RESID 124 (R): N 122.522 122.522 125.675 -3.153 RESID 124 (R): HA 4.390 4.390 4.721 -0.331 RESID 124 (R): C 175.348 175.348 175.720 -0.372 RESID 124 (R): CA 57.587 57.587 53.654 3.933 RESID 124 (R): CB 31.515 31.515 30.672 0.843 RESID 124 (R): H 8.621 8.621 8.722 -0.101 RESID 125 (I): N 125.895 125.895 125.046 0.849 RESID 125 (I): HA 4.010 4.010 3.771 0.239 RESID 125 (I): C 177.786 177.786 177.451 0.335 RESID 125 (I): CA 63.639 63.639 63.797 -0.158 RESID 125 (I): CB 38.747 38.747 37.773 0.974 RESID 125 (I): H 8.600 8.600 8.402 0.198 RESID 126 (G): N 117.324 117.324 116.322 1.002 RESID 126 (G): C 176.688 176.688 175.995 0.693 RESID 126 (G): CA 45.499 45.499 46.839 -1.340 RESID 126 (G): H 8.772 8.772 9.137 -0.365 RESID 127 (F): N 121.787 121.787 122.276 -0.489 RESID 127 (F): HA 4.537 4.537 4.526 0.011 RESID 127 (F): C 174.065 174.065 177.039 -2.974 RESID 127 (F): CA 57.652 57.652 57.265 0.387 RESID 127 (F): CB 37.185 37.185 38.212 -1.028 RESID 127 (F): H 7.972 7.972 7.880 0.092 RESID 128 (S): N 114.842 114.842 114.197 0.645 RESID 128 (S): HA 4.238 4.238 4.187 0.051 RESID 128 (S): CA 64.779 64.779 60.226 4.553 RESID 128 (S): CB 63.417 63.417 62.956 0.461 RESID 128 (S): H 8.256 8.256 7.982 0.274 RESID 129 (N): N 116.238 116.238 120.794 -4.556 RESID 129 (N): HA 4.587 4.587 4.767 -0.180 RESID 129 (N): C 173.358 173.358 174.598 -1.240 RESID 129 (N): CA 53.376 53.376 53.060 0.316 RESID 129 (N): CB 38.534 38.534 39.682 -1.148 RESID 129 (N): H 8.390 8.390 7.605 0.785 RESID 130 (K): N 119.498 119.498 124.532 -5.034 RESID 130 (K): HA 3.653 3.653 3.687 -0.034 RESID 130 (K): C 177.507 177.507 177.557 -0.050 RESID 130 (K): CA 58.823 58.823 58.051 0.772 RESID 130 (K): CB 33.582 33.582 31.964 1.618 RESID 130 (K): H 7.850 7.850 8.905 -1.055 RESID 131 (G): N 114.608 114.608 114.294 0.314 RESID 131 (G): C 175.721 175.721 175.056 0.665 RESID 131 (G): CA 44.498 44.498 44.785 -0.287 RESID 131 (G): H 7.986 7.986 8.399 -0.412 RESID 132 (K): N 123.722 123.722 123.541 0.181 RESID 132 (K): HA 4.585 4.585 4.144 0.441 RESID 132 (K): C 174.995 174.995 176.343 -1.348 RESID 132 (K): CA 53.241 53.241 54.289 -1.048 RESID 132 (K): CB 28.473 28.473 30.640 -2.167 RESID 132 (K): H 7.401 7.401 7.492 -0.091 RESID 133 (G): N 103.872 103.872 107.656 -3.784 RESID 133 (G): C 172.781 172.781 172.948 -0.167 RESID 133 (G): CA 45.445 45.445 45.529 -0.084 RESID 133 (G): H 7.515 7.515 7.898 -0.383 RESID 134 (H): N 113.790 113.790 113.426 0.364 RESID 134 (H): HA 4.585 4.585 4.780 -0.195 RESID 134 (H): C 173.023 173.023 172.505 0.518 RESID 134 (H): CA 54.636 54.636 53.908 0.728 RESID 134 (H): CB 33.695 33.695 31.924 1.771 RESID 134 (H): H 7.259 7.259 7.257 0.002 RESID 135 (D): N 120.750 120.750 119.968 0.782 RESID 135 (D): HA 4.930 4.930 4.658 0.272 RESID 135 (D): CA 53.658 53.658 52.601 1.057 RESID 135 (D): CB 42.585 42.585 41.122 1.463 RESID 135 (D): H 8.878 8.878 8.595 0.283 RESID 136 (A): N 132.148 132.148 121.454 10.694 RESID 136 (A): HA 4.930 4.930 4.591 0.339 RESID 136 (A): CA 51.840 51.840 51.666 0.173 RESID 136 (A): CB 21.141 21.141 19.712 1.429 RESID 136 (A): H 11.404 11.404 7.602 3.802 RESID 137 (I): N 119.097 119.097 117.065 2.032 RESID 137 (I): HA 3.954 3.954 3.996 -0.042 RESID 137 (I): CA 61.378 61.378 62.787 -1.409 RESID 137 (I): CB 37.922 37.922 37.948 -0.026 RESID 137 (I): H 10.832 10.832 8.724 2.108 RESID 138 (N): N 115.194 115.194 117.594 -2.400 RESID 138 (N): HA 4.804 4.804 4.917 -0.113 RESID 138 (N): C 173.990 173.990 174.240 -0.250 RESID 138 (N): CA 54.788 54.788 52.911 1.877 RESID 138 (N): CB 43.631 43.631 41.241 2.390 RESID 138 (N): H 6.590 6.590 7.600 -1.010 RESID 139 (L): N 129.081 129.081 127.548 1.533 RESID 139 (L): HA 3.429 3.429 4.286 -0.857 RESID 139 (L): CA 59.002 59.002 57.532 1.470 RESID 139 (L): CB 44.490 44.490 42.490 2.000 RESID 139 (L): H 9.463 9.463 8.692 0.771 RESID 140 (E): N 117.664 117.664 120.659 -2.995 RESID 140 (E): HA 4.048 4.048 3.956 0.092 RESID 140 (E): CA 58.727 58.727 59.800 -1.073 RESID 140 (E): CB 28.818 28.818 29.258 -0.440 RESID 140 (E): H 10.083 10.083 8.266 1.817 RESID 141 (L): N 124.566 124.566 120.652 3.914 RESID 141 (L): HA 4.029 4.029 4.033 -0.004 RESID 141 (L): C 177.358 177.358 178.605 -1.247 RESID 141 (L): CA 59.178 59.178 57.666 1.512 RESID 141 (L): CB 42.310 42.310 42.131 0.179 RESID 141 (L): H 9.539 9.539 8.928 0.611 RESID 142 (H): N 116.369 116.369 119.853 -3.484 RESID 142 (H): HA 4.020 4.020 4.264 -0.244 RESID 142 (H): CA 59.686 59.686 60.204 -0.518 RESID 142 (H): CB 28.870 28.870 30.099 -1.229 RESID 142 (H): H 7.484 7.484 8.547 -1.063 RESID 143 (E): N 113.398 113.398 117.265 -3.867 RESID 143 (E): HA 4.455 4.455 4.322 0.133 RESID 143 (E): CA 58.471 58.471 58.773 -0.301 RESID 143 (E): CB 28.903 28.903 29.018 -0.115 RESID 143 (E): H 9.064 9.064 8.463 0.601 RESID 144 (T): N 115.773 115.773 117.176 -1.403 RESID 144 (T): HA 3.717 3.717 3.984 -0.267 RESID 144 (T): CA 68.006 68.006 66.733 1.273 RESID 144 (T): CB 66.676 66.676 68.480 -1.804 RESID 144 (T): H 7.902 7.902 8.278 -0.376 RESID 145 (A): N 124.280 124.280 124.027 0.253 RESID 145 (A): HA 2.887 2.887 3.759 -0.872 RESID 145 (A): C 179.572 179.572 179.368 0.204 RESID 145 (A): CA 55.402 55.402 54.935 0.467 RESID 145 (A): CB 19.833 19.833 17.834 1.999 RESID 145 (A): H 7.686 7.686 8.526 -0.840 RESID 146 (H): N 113.103 113.103 117.845 -4.742 RESID 146 (H): HA 4.597 4.597 4.182 0.415 RESID 146 (H): CA 58.239 58.239 60.084 -1.845 RESID 146 (H): CB 28.597 28.597 29.701 -1.104 RESID 146 (H): H 7.046 7.046 8.118 -1.072 RESID 147 (A): N 122.065 122.065 121.264 0.801 RESID 147 (A): HA 4.623 4.623 4.054 0.569 RESID 147 (A): CA 54.435 54.435 54.899 -0.464 RESID 147 (A): CB 18.252 18.252 18.386 -0.134 RESID 147 (A): H 7.078 7.078 7.592 -0.514 RESID 148 (I): N 119.522 119.522 119.404 0.118 RESID 148 (I): HA 3.223 3.223 3.465 -0.242 RESID 148 (I): CA 65.890 65.890 65.511 0.379 RESID 148 (I): CB 37.750 37.750 37.564 0.186 RESID 148 (I): H 8.048 8.048 7.897 0.151 RESID 149 (D): N 118.490 118.490 119.945 -1.455 RESID 149 (D): HA 3.791 3.791 3.771 0.020 RESID 149 (D): C 176.744 176.744 178.391 -1.647 RESID 149 (D): CA 56.707 56.707 57.305 -0.598 RESID 149 (D): CB 41.799 41.799 40.435 1.364 RESID 149 (D): H 8.608 8.608 8.124 0.484 RESID 150 (H): N 112.270 112.270 116.497 -4.227 RESID 150 (H): HA 4.511 4.511 4.579 -0.068 RESID 150 (H): C 175.981 175.981 177.166 -1.185 RESID 150 (H): CA 58.672 58.672 58.788 -0.116 RESID 150 (H): CB 30.069 30.069 30.800 -0.731 RESID 150 (H): H 7.653 7.653 8.191 -0.538 RESID 151 (I): N 115.565 115.565 118.379 -2.814 RESID 151 (I): HA 3.574 3.574 4.104 -0.530 RESID 151 (I): C 176.762 176.762 176.462 0.300 RESID 151 (I): CA 62.559 62.559 63.193 -0.634 RESID 151 (I): CB 37.993 37.993 39.270 -1.277 RESID 151 (I): H 8.705 8.705 7.525 1.180 RESID 152 (V): N 117.023 117.023 119.194 -2.171 RESID 152 (V): HA 3.839 3.839 3.921 -0.082 RESID 152 (V): C 177.153 177.153 176.820 0.333 RESID 152 (V): CA 64.449 64.449 65.313 -0.864 RESID 152 (V): CB 31.923 31.923 32.464 -0.541 RESID 152 (V): H 7.289 7.289 7.685 -0.396 RESID 153 (L): N 115.156 115.156 117.451 -2.295 RESID 153 (L): HA 4.458 4.458 4.292 0.166 RESID 153 (L): C 176.502 176.502 176.183 0.319 RESID 153 (L): CA 53.239 53.239 54.859 -1.620 RESID 153 (L): CB 41.684 41.684 41.775 -0.091 RESID 153 (L): H 7.547 7.547 7.756 -0.209 RESID 154 (N): N 114.633 114.633 113.508 1.125 RESID 154 (N): HA 4.133 4.133 4.284 -0.151 RESID 154 (N): C 174.046 174.046 174.134 -0.088 RESID 154 (N): CA 54.198 54.198 53.658 0.540 RESID 154 (N): CB 38.025 38.025 36.956 1.069 RESID 154 (N): H 7.167 7.167 7.638 -0.471 RESID 155 (D): N 114.010 114.010 115.033 -1.023 RESID 155 (D): HA 3.836 3.836 4.091 -0.255 RESID 155 (D): C 177.153 177.153 176.571 0.582 RESID 155 (D): CA 54.958 54.958 54.700 0.258 RESID 155 (D): CB 38.364 38.364 39.688 -1.324 RESID 155 (D): H 9.049 9.049 8.379 0.670 RESID 156 (I): N 123.991 123.991 120.882 3.109 RESID 156 (I): HA 4.054 4.054 3.641 0.413 RESID 156 (I): C 178.009 178.009 176.875 1.134 RESID 156 (I): CA 63.549 63.549 63.008 0.541 RESID 156 (I): CB 37.559 37.559 37.634 -0.075 RESID 156 (I): H 6.459 6.459 7.648 -1.189 RESID 157 (S): N 122.663 122.663 116.036 6.627 RESID 157 (S): HA 3.319 3.319 3.949 -0.630 RESID 157 (S): C 177.153 177.153 175.714 1.439 RESID 157 (S): CA 60.308 60.308 61.487 -1.179 RESID 157 (S): CB 60.800 60.800 62.828 -2.028 RESID 157 (S): H 9.063 9.063 7.795 1.268 RESID 158 (K): N 116.410 116.410 119.305 -2.895 RESID 158 (K): HA 4.377 4.377 4.396 -0.019 RESID 158 (K): C 177.153 177.153 176.825 0.328 RESID 158 (K): CA 55.177 55.177 56.841 -1.664 RESID 158 (K): CB 32.322 32.322 32.861 -0.539 RESID 158 (K): H 7.272 7.272 7.387 -0.115 RESID 159 (S): N 116.638 116.638 116.929 -0.291 RESID 159 (S): HA 4.349 4.349 4.416 -0.067 RESID 159 (S): C 174.921 174.921 175.038 -0.117 RESID 159 (S): CA 58.340 58.340 58.534 -0.194 RESID 159 (S): CB 65.902 65.902 64.010 1.892 RESID 159 (S): H 7.961 7.961 7.642 0.319 RESID 160 (A): N 125.438 125.438 130.107 -4.669 RESID 160 (A): HA 4.051 4.051 4.102 -0.051 RESID 160 (A): CA 55.490 55.490 54.888 0.602 RESID 160 (A): CB 17.891 17.891 18.591 -0.700 RESID 160 (A): H 9.104 9.104 8.879 0.225 RESID 161 (Q): N 115.908 115.908 117.547 -1.639 RESID 161 (Q): HA 4.068 4.068 4.158 -0.090 RESID 161 (Q): C 178.493 178.493 178.321 0.172 RESID 161 (Q): CA 59.003 59.003 58.364 0.639 RESID 161 (Q): CB 27.982 27.982 27.846 0.136 RESID 161 (Q): H 8.868 8.868 8.616 0.252 RESID 162 (F): N 119.341 119.341 122.164 -2.823 RESID 162 (F): HA 3.822 3.822 3.757 0.065 RESID 162 (F): C 176.967 176.967 176.559 0.408 RESID 162 (F): CA 61.534 61.534 59.929 1.605 RESID 162 (F): CB 39.104 39.104 38.886 0.218 RESID 162 (F): H 7.836 7.836 8.299 -0.463 RESID 163 (K): N 119.558 119.558 119.225 0.333 RESID 163 (K): HA 3.808 3.808 3.972 -0.164 RESID 163 (K): C 178.958 178.958 179.397 -0.439 RESID 163 (K): CA 60.893 60.893 58.547 2.346 RESID 163 (K): CB 31.421 31.421 31.546 -0.125 RESID 163 (K): H 8.566 8.566 7.539 1.027 RESID 164 (Q): N 116.718 116.718 118.535 -1.817 RESID 164 (Q): HA 4.040 4.040 4.003 0.037 RESID 164 (Q): C 178.344 178.344 178.714 -0.370 RESID 164 (Q): CA 58.396 58.396 58.970 -0.574 RESID 164 (Q): CB 28.451 28.451 28.583 -0.132 RESID 164 (Q): H 7.521 7.521 7.740 -0.219 RESID 165 (I): N 121.324 121.324 119.156 2.168 RESID 165 (I): HA 3.343 3.343 3.798 -0.455 RESID 165 (I): C 177.730 177.730 177.561 0.169 RESID 165 (I): CA 65.350 65.350 64.008 1.342 RESID 165 (I): CB 38.083 38.083 37.789 0.294 RESID 165 (I): H 6.880 6.880 7.180 -0.300 RESID 166 (F): N 121.586 121.586 121.840 -0.254 RESID 166 (F): HA 3.449 3.449 3.623 -0.174 RESID 166 (F): C 177.228 177.228 176.462 0.766 RESID 166 (F): CA 59.661 59.661 59.690 -0.029 RESID 166 (F): CB 38.731 38.731 38.297 0.433 RESID 166 (F): H 8.541 8.541 8.444 0.097 RESID 167 (A): N 121.948 121.948 119.797 2.151 RESID 167 (A): HA 3.555 3.555 3.820 -0.265 RESID 167 (A): C 178.623 178.623 178.470 0.153 RESID 167 (A): CA 54.428 54.428 54.082 0.346 RESID 167 (A): CB 17.959 17.959 18.230 -0.271 RESID 167 (A): H 8.171 8.171 8.149 0.022 RESID 168 (K): N 115.207 115.207 117.612 -2.405 RESID 168 (K): HA 4.202 4.202 4.210 -0.008 RESID 168 (K): C 178.697 178.697 177.820 0.877 RESID 168 (K): CA 57.524 57.524 58.289 -0.765 RESID 168 (K): CB 34.032 34.032 33.731 0.301 RESID 168 (K): H 6.942 6.942 7.531 -0.589 RESID 169 (E): N 116.644 116.644 116.114 0.530 RESID 169 (E): HA 4.277 4.277 4.682 -0.405 RESID 169 (E): C 176.632 176.632 177.628 -0.996 RESID 169 (E): CA 57.501 57.501 55.890 1.611 RESID 169 (E): CB 31.061 31.061 31.160 -0.099 RESID 169 (E): H 8.353 8.353 8.491 -0.138 RESID 170 (G): N 105.844 105.844 108.436 -2.592 RESID 170 (G): C 172.799 172.799 173.541 -0.742 RESID 170 (G): CA 45.537 45.537 45.643 -0.106 RESID 170 (G): H 7.613 7.613 7.797 -0.184 RESID 171 (R): N 114.317 114.317 114.444 -0.127 RESID 171 (R): HA 4.273 4.273 4.584 -0.311 RESID 171 (R): C 179.293 179.293 177.597 1.696 RESID 171 (R): CA 55.987 55.987 56.444 -0.458 RESID 171 (R): CB 29.044 29.044 31.082 -2.038 RESID 171 (R): H 7.376 7.376 7.273 0.103 RESID 172 (S): N 116.379 116.379 117.410 -1.031 RESID 172 (S): HA 4.238 4.238 4.349 -0.111 RESID 172 (S): C 173.506 173.506 176.011 -2.505 RESID 172 (S): CA 60.784 60.784 61.248 -0.464 RESID 172 (S): CB 64.029 64.029 63.470 0.559 RESID 172 (S): H 8.010 8.010 8.058 -0.048 RESID 173 (L): N 121.770 121.770 115.957 5.813 RESID 173 (L): HA 4.437 4.437 4.377 0.060 RESID 173 (L): C 177.135 177.135 177.055 0.080 RESID 173 (L): CA 53.196 53.196 55.529 -2.333 RESID 173 (L): CB 42.945 42.945 41.848 1.097 RESID 173 (L): H 9.088 9.088 7.840 1.248 RESID 174 (G): N 107.190 107.190 108.396 -1.206 RESID 174 (G): C 172.948 172.948 174.223 -1.275 RESID 174 (G): CA 44.128 44.128 44.656 -0.527 RESID 174 (G): H 7.469 7.469 7.872 -0.403 RESID 175 (N): N 118.367 118.367 121.678 -3.311 RESID 175 (N): HA 4.470 4.470 4.803 -0.333 RESID 175 (N): CA 52.746 52.746 53.669 -0.923 RESID 175 (N): CB 37.257 37.257 39.437 -2.180 RESID 175 (N): H 8.703 8.703 8.550 0.153 RESID 176 (V): N 112.568 112.568 117.393 -4.825 RESID 176 (V): HA 3.465 3.465 4.460 -0.995 RESID 176 (V): C 177.265 177.265 176.725 0.540 RESID 176 (V): CA 66.565 66.565 63.460 3.105 RESID 176 (V): CB 31.630 31.630 32.632 -1.002 RESID 176 (V): H 8.228 8.228 8.288 -0.060 RESID 177 (N): N 117.588 117.588 119.396 -1.808 RESID 177 (N): HA 4.678 4.678 4.526 0.152 RESID 177 (N): C 173.190 173.190 176.332 -3.142 RESID 177 (N): CA 53.826 53.826 56.302 -2.476 RESID 177 (N): CB 37.790 37.790 38.491 -0.701 RESID 177 (N): H 8.642 8.642 8.218 0.424 RESID 178 (Y): N 119.568 119.568 118.553 1.015 RESID 178 (Y): HA 4.914 4.914 4.616 0.298 RESID 178 (Y): CA 59.609 59.609 60.216 -0.607 RESID 178 (Y): CB 41.395 41.395 40.783 0.612 RESID 178 (Y): H 8.018 8.018 8.369 -0.351 RESID 179 (L): N 118.867 118.867 117.674 1.193 RESID 179 (L): HA 4.116 4.116 4.381 -0.265 RESID 179 (L): CA 57.857 57.857 56.723 1.134 RESID 179 (L): CB 41.804 41.804 42.070 -0.266 RESID 179 (L): H 8.437 8.437 7.871 0.566 RESID 180 (G): N 93.079 93.079 104.805 -11.726 RESID 180 (G): CA 45.666 45.666 46.158 -0.492 RESID 180 (G): H 6.538 6.538 7.958 -1.420 RESID 181 (V): N 116.071 116.071 118.209 -2.138 RESID 181 (V): HA 4.071 4.071 4.063 0.008 RESID 181 (V): C 175.014 175.014 174.656 0.358 RESID 181 (V): CA 62.661 62.661 62.616 0.045 RESID 181 (V): CB 34.392 34.392 33.551 0.841 RESID 181 (V): H 6.878 6.878 7.587 -0.709 RESID 182 (Y): N 120.167 120.167 117.467 2.700 RESID 182 (Y): HA 5.113 5.113 5.001 0.112 RESID 182 (Y): C 173.916 173.916 173.560 0.356 RESID 182 (Y): CA 54.006 54.006 55.128 -1.122 RESID 182 (Y): CB 38.983 38.983 39.724 -0.741 RESID 182 (Y): H 7.172 7.172 7.586 -0.414 RESID 183 (P): HA 3.543 3.543 3.686 -0.143 RESID 183 (P): CA 65.350 65.350 64.115 1.235 RESID 183 (P): CB 30.310 30.310 32.307 -1.997 RESID 184 (E): N 117.726 117.726 117.634 0.092 RESID 184 (E): HA 4.168 4.168 3.938 0.230 RESID 184 (E): C 180.893 180.893 178.334 2.559 RESID 184 (E): CA 59.139 59.139 59.671 -0.532 RESID 184 (E): CB 27.376 27.376 28.139 -0.763 RESID 184 (E): H 10.713 10.713 8.925 1.788 RESID 185 (E): N 120.258 120.258 120.393 -0.135 RESID 185 (E): HA 4.636 4.636 4.342 0.294 RESID 185 (E): CA 57.698 57.698 58.554 -0.856 RESID 185 (E): CB 28.284 28.284 29.509 -1.225 RESID 185 (E): H 7.568 7.568 7.719 -0.151 RESID 186 (F): N 120.489 120.489 121.490 -1.001 RESID 186 (F): HA 4.425 4.425 4.295 0.130 RESID 186 (F): C 178.754 178.754 177.214 1.540 RESID 186 (F): CA 62.837 62.837 60.520 2.317 RESID 186 (F): CB 39.254 39.254 38.910 0.344 RESID 186 (F): H 8.083 8.083 7.628 0.455 RESID 187 (F): N 119.450 119.450 121.706 -2.256 RESID 187 (F): HA 3.517 3.517 4.047 -0.530 RESID 187 (F): C 175.051 175.051 176.739 -1.688 RESID 187 (F): CA 62.817 62.817 61.623 1.194 RESID 187 (F): CB 39.434 39.434 38.791 0.643 RESID 187 (F): H 9.290 9.290 8.701 0.589 RESID 188 (A): N 120.314 120.314 121.054 -0.740 RESID 188 (A): HA 3.347 3.347 3.560 -0.213 RESID 188 (A): C 178.270 178.270 179.718 -1.448 RESID 188 (A): CA 54.429 54.429 55.222 -0.793 RESID 188 (A): CB 15.422 15.422 17.429 -2.007 RESID 188 (A): H 7.053 7.053 8.194 -1.141 RESID 189 (E): N 117.628 117.628 118.538 -0.910 RESID 189 (E): HA 4.627 4.627 4.395 0.232 RESID 189 (E): C 179.311 179.311 179.145 0.166 RESID 189 (E): CA 58.192 58.192 59.058 -0.866 RESID 189 (E): CB 30.877 30.877 29.564 1.313 RESID 189 (E): H 8.455 8.455 8.403 0.052 RESID 190 (S): N 116.773 116.773 115.917 0.856 RESID 190 (S): HA 3.719 3.719 4.185 -0.466 RESID 190 (S): C 175.377 175.377 176.513 -1.136 RESID 190 (S): CA 63.539 63.539 61.922 1.617 RESID 190 (S): CB 61.831 61.831 62.511 -0.680 RESID 190 (S): H 8.292 8.292 8.286 0.006 RESID 191 (F): N 123.881 123.881 123.593 0.288 RESID 191 (F): HA 3.490 3.490 3.990 -0.500 RESID 191 (F): C 176.871 176.871 176.414 0.457 RESID 191 (F): CA 61.614 61.614 61.499 0.115 RESID 191 (F): CB 39.331 39.331 38.562 0.769 RESID 191 (F): H 8.204 8.204 8.427 -0.223 RESID 192 (A): N 119.956 119.956 122.433 -2.477 RESID 192 (A): HA 4.044 4.044 4.088 -0.044 RESID 192 (A): C 178.902 178.902 179.499 -0.597 RESID 192 (A): CA 55.939 55.939 55.346 0.593 RESID 192 (A): CB 17.827 17.827 18.005 -0.178 RESID 192 (A): H 7.940 7.940 8.275 -0.335 RESID 193 (Y): N 116.693 116.693 118.147 -1.454 RESID 193 (Y): HA 3.742 3.742 4.144 -0.402 RESID 193 (Y): C 178.863 178.863 177.886 0.977 RESID 193 (Y): CA 61.974 61.974 62.721 -0.747 RESID 193 (Y): CB 39.254 39.254 38.218 1.036 RESID 193 (Y): H 8.768 8.768 8.816 -0.048 RESID 194 (Y): N 118.118 118.118 119.980 -1.862 RESID 194 (Y): HA 3.456 3.456 4.066 -0.610 RESID 194 (Y): C 177.842 177.842 176.194 1.648 RESID 194 (Y): CA 61.927 61.927 61.283 0.644 RESID 194 (Y): CB 38.190 38.190 38.398 -0.208 RESID 194 (Y): H 8.578 8.578 8.073 0.505 RESID 195 (Y): N 110.741 110.741 114.675 -3.934 RESID 195 (Y): HA 4.285 4.285 4.241 0.044 RESID 195 (Y): C 176.558 176.558 177.428 -0.870 RESID 195 (Y): CA 60.578 60.578 59.964 0.614 RESID 195 (Y): CB 40.563 40.563 39.348 1.215 RESID 195 (Y): H 7.407 7.407 7.804 -0.397 RESID 196 (L): N 123.204 123.204 120.152 3.052 RESID 196 (L): HA 3.936 3.936 4.029 -0.093 RESID 196 (L): C 175.572 175.572 177.044 -1.472 RESID 196 (L): CA 60.628 60.628 57.106 3.522 RESID 196 (L): CB 39.074 39.074 42.038 -2.964 RESID 196 (L): H 8.020 8.020 8.401 -0.381 RESID 197 (N): N 108.934 108.934 110.632 -1.698 RESID 197 (N): HA 4.531 4.531 4.770 -0.239 RESID 197 (N): C 174.400 174.400 174.654 -0.254 RESID 197 (N): CA 52.724 52.724 52.547 0.177 RESID 197 (N): CB 38.972 38.972 39.031 -0.059 RESID 197 (N): H 7.504 7.504 7.795 -0.291 RESID 198 (Q): N 115.806 115.806 117.812 -2.006 RESID 198 (Q): HA 4.762 4.762 4.013 0.749 RESID 198 (Q): C 177.953 177.953 177.370 0.583 RESID 198 (Q): CA 58.778 58.778 58.810 -0.032 RESID 198 (Q): CB 28.809 28.809 28.097 0.712 RESID 198 (Q): H 8.529 8.529 8.731 -0.202 RESID 199 (D): N 121.708 121.708 120.320 1.388 RESID 199 (D): HA 4.433 4.433 4.468 -0.035 RESID 199 (D): C 179.572 179.572 178.033 1.539 RESID 199 (D): CA 57.520 57.520 57.334 0.186 RESID 199 (D): CB 40.797 40.797 41.021 -0.224 RESID 199 (D): H 8.224 8.224 7.963 0.261 RESID 200 (T): N 115.219 115.219 112.912 2.307 RESID 200 (T): HA 3.934 3.934 4.117 -0.183 RESID 200 (T): CA 65.926 65.926 65.700 0.226 RESID 200 (T): CB 69.726 69.726 68.736 0.990 RESID 200 (T): H 8.976 8.976 7.841 1.135 RESID 201 (N): N 124.674 124.674 121.116 3.558 RESID 201 (N): HA 4.007 4.007 4.525 -0.518 RESID 201 (N): C 176.632 176.632 177.488 -0.856 RESID 201 (N): CA 59.048 59.048 57.013 2.035 RESID 201 (N): CB 39.794 39.794 38.675 1.119 RESID 201 (N): H 8.195 8.195 8.330 -0.135 RESID 202 (S): N 113.621 113.621 116.782 -3.161 RESID 202 (S): HA 4.007 4.007 4.101 -0.094 RESID 202 (S): C 177.153 177.153 176.276 0.877 RESID 202 (S): CA 61.671 61.671 61.995 -0.324 RESID 202 (S): CB 62.751 62.751 63.156 -0.405 RESID 202 (S): H 8.104 8.104 8.381 -0.277 RESID 203 (K): N 123.785 123.785 123.322 0.463 RESID 203 (K): HA 4.076 4.076 4.126 -0.050 RESID 203 (K): C 178.754 178.754 178.273 0.481 RESID 203 (K): CA 59.060 59.060 58.914 0.146 RESID 203 (K): CB 31.962 31.962 32.173 -0.211 RESID 203 (K): H 8.168 8.168 8.199 -0.031 RESID 204 (L): N 120.459 120.459 120.347 0.112 RESID 204 (L): HA 3.857 3.857 4.157 -0.300 RESID 204 (L): C 176.934 176.934 178.467 -1.533 RESID 204 (L): CA 58.546 58.546 58.106 0.440 RESID 204 (L): CB 41.573 41.573 41.348 0.225 RESID 204 (L): H 8.355 8.355 8.415 -0.060 RESID 205 (K): N 117.936 117.936 119.762 -1.826 RESID 205 (K): HA 3.054 3.054 3.965 -0.911 RESID 205 (K): C 177.376 177.376 179.075 -1.699 RESID 205 (K): CA 59.609 59.609 59.339 0.270 RESID 205 (K): CB 32.115 32.115 31.914 0.201 RESID 205 (K): H 7.679 7.679 8.485 -0.806 RESID 206 (S): N 108.602 108.602 114.604 -6.002 RESID 206 (S): HA 4.119 4.119 4.329 -0.210 RESID 206 (S): C 175.683 175.683 176.079 -0.396 RESID 206 (S): CA 60.173 60.173 61.055 -0.882 RESID 206 (S): CB 63.504 63.504 63.416 0.088 RESID 206 (S): H 7.323 7.323 7.832 -0.509 RESID 207 (A): N 121.983 121.983 122.493 -0.510 RESID 207 (A): HA 4.297 4.297 4.272 0.025 RESID 207 (A): C 178.381 178.381 176.434 1.947 RESID 207 (A): CA 54.467 54.467 53.953 0.514 RESID 207 (A): CB 20.438 20.438 20.160 0.278 RESID 207 (A): H 8.249 8.249 8.335 -0.086 RESID 208 (C): N 113.484 113.484 115.286 -1.802 RESID 208 (C): HA 4.547 4.547 5.085 -0.538 RESID 208 (C): C 171.088 171.088 172.924 -1.836 RESID 208 (C): CA 55.009 55.009 56.427 -1.418 RESID 208 (C): CB 28.901 28.901 27.520 1.381 RESID 208 (C): H 8.628 8.628 8.455 0.173 RESID 209 (P): HA 4.338 4.338 4.560 -0.222 RESID 209 (P): CA 65.618 65.618 65.595 0.023 RESID 209 (P): CB 32.028 32.028 32.254 -0.226 RESID 210 (Q): N 122.597 122.597 117.390 5.207 RESID 210 (Q): HA 4.242 4.242 4.242 -0.000 RESID 210 (Q): C 180.502 180.502 178.895 1.607 RESID 210 (Q): CA 59.678 59.678 58.580 1.098 RESID 210 (Q): CB 28.811 28.811 28.190 0.621 RESID 210 (Q): H 11.292 11.292 8.728 2.564 RESID 211 (T): N 125.894 125.894 118.071 7.823 RESID 211 (T): HA 3.715 3.715 4.258 -0.543 RESID 211 (T): CA 68.906 68.906 67.018 1.888 RESID 211 (T): CB 68.001 68.001 68.732 -0.731 RESID 211 (T): H 10.185 10.185 8.892 1.293 RESID 212 (Y): N 122.353 122.353 122.872 -0.519 RESID 212 (Y): HA 3.725 3.725 4.262 -0.537 RESID 212 (Y): C 177.135 177.135 177.438 -0.303 RESID 212 (Y): CA 63.414 63.414 61.721 1.693 RESID 212 (Y): CB 39.344 39.344 38.357 0.987 RESID 212 (Y): H 9.081 9.081 8.568 0.513 RESID 213 (S): N 112.623 112.623 115.293 -2.670 RESID 213 (S): HA 4.318 4.318 4.286 0.032 RESID 213 (S): C 176.260 176.260 177.055 -0.795 RESID 213 (S): CA 61.818 61.818 61.041 0.777 RESID 213 (S): CB 62.752 62.752 62.989 -0.237 RESID 213 (S): H 8.164 8.164 7.988 0.176 RESID 214 (F): N 123.428 123.428 123.375 0.053 RESID 214 (F): HA 4.194 4.194 4.373 -0.179 RESID 214 (F): C 178.195 178.195 176.581 1.614 RESID 214 (F): CA 61.576 61.576 61.331 0.245 RESID 214 (F): CB 39.614 39.614 39.564 0.050 RESID 214 (F): H 8.374 8.374 8.404 -0.030 RESID 215 (L): N 119.958 119.958 119.615 0.343 RESID 215 (L): HA 3.683 3.683 3.648 0.035 RESID 215 (L): C 179.981 179.981 178.538 1.443 RESID 215 (L): CA 57.697 57.697 57.790 -0.093 RESID 215 (L): CB 40.784 40.784 41.467 -0.683 RESID 215 (L): H 8.444 8.444 8.616 -0.172 RESID 216 (Q): N 121.480 121.480 118.016 3.464 RESID 216 (Q): HA 3.771 3.771 3.824 -0.053 RESID 216 (Q): C 179.051 179.051 177.190 1.861 RESID 216 (Q): CA 59.225 59.225 58.960 0.265 RESID 216 (Q): CB 29.684 29.684 28.308 1.376 RESID 216 (Q): H 8.502 8.502 8.538 -0.036 RESID 217 (N): N 116.472 116.472 117.256 -0.784 RESID 217 (N): HA 4.327 4.327 4.560 -0.233 RESID 217 (N): C 177.562 177.562 177.440 0.122 RESID 217 (N): CA 55.639 55.639 55.012 0.627 RESID 217 (N): CB 38.444 38.444 38.534 -0.090 RESID 217 (N): H 8.044 8.044 7.292 0.752 RESID 218 (L): N 121.399 121.399 121.608 -0.209 RESID 218 (L): HA 3.842 3.842 4.075 -0.233 RESID 218 (L): C 177.414 177.414 177.819 -0.405 RESID 218 (L): CA 56.948 56.948 56.907 0.041 RESID 218 (L): CB 42.894 42.894 42.128 0.766 RESID 218 (L): H 7.589 7.589 7.668 -0.079 RESID 219 (A): N 117.806 117.806 119.209 -1.403 RESID 219 (A): HA 3.891 3.891 4.498 -0.607 RESID 219 (A): C 176.409 176.409 176.606 -0.197 RESID 219 (A): CA 52.398 52.398 51.086 1.312 RESID 219 (A): CB 18.638 18.638 18.250 0.388 RESID 219 (A): H 6.789 6.789 7.583 -0.794 N HA C CA CB H RESID 30 (T): -0.956 0.053 -0.207 -2.236 0.746 -0.222 RESID 31 (I): 1.797 -0.242 -0.304 2.427 1.057 0.202 RESID 32 (Q): -0.212 -0.165 0.142 -0.017 -0.260 0.230 RESID 33 (Q): 0.882 0.001 0.319 0.358 -0.345 -0.338 RESID 34 (N): 0.085 -0.221 0.715 -0.188 -1.119 0.146 RESID 35 (K): 0.780 -0.205 0.800 0.663 -0.825 0.356 RESID 36 (D): 3.872 -0.074 1.835 0.631 -1.007 0.294 RESID 37 (T): 4.677 -0.265 0.261 0.535 -1.247 0.897 RESID 38 (L): -2.917 0.040 0.619 -0.053 -0.084 0.055 RESID 39 (S): 3.775 0.216 0.045 0.671 -0.528 0.177 RESID 40 (Q): 1.298 0.140 -1.220 -0.931 0.076 -0.302 RESID 41 (I): 6.373 -0.127 -0.227 1.613 0.821 -0.255 RESID 42 (V): -2.723 -0.258 0.499 0.632 -2.036 0.168 RESID 43 (V): 2.399 -0.318 1.173 0.642 -1.494 0.028 RESID 44 (F): -1.323 -0.347 -1.213 1.407 -1.474 0.152 RESID 45 (P): ----- 0.072 ----- 0.064 -0.864 ----- RESID 46 (T): -1.712 0.179 0.663 -1.798 0.883 -0.482 RESID 47 (G): 0.938 ----- 0.711 -0.320 ----- 0.690 RESID 48 (N): ----- 0.291 ----- 0.141 -0.036 ----- RESID 49 (Y): 1.890 0.017 -1.760 -1.085 -0.312 -0.119 RESID 50 (D): -3.171 0.126 -1.491 -1.431 -0.741 0.419 RESID 51 (K): 6.450 0.010 0.320 0.538 0.359 -0.543 RESID 52 (N): 0.094 -0.100 0.179 0.494 0.037 -0.303 RESID 53 (E): 2.061 0.131 0.145 -1.784 -0.922 -0.062 RESID 54 (A): -1.148 0.122 0.057 -0.125 0.184 0.784 RESID 55 (N): -3.404 -0.037 0.267 -0.617 -0.882 -0.187 RESID 56 (A): 1.469 0.027 0.602 0.453 -0.259 -0.286 RESID 57 (M): -1.776 0.076 0.458 0.036 1.849 -0.068 RESID 58 (V): 0.654 -0.209 -0.760 0.849 -0.080 -0.480 RESID 59 (N): -1.651 -0.260 1.001 -0.491 -0.998 -0.118 RESID 60 (R): 0.444 -0.467 1.472 2.524 0.960 -0.476 RESID 61 (L): 1.019 -0.441 -0.742 1.481 0.707 -0.048 RESID 62 (A): -4.426 -0.383 -2.720 -0.881 -1.380 -0.298 RESID 63 (N): -1.026 -0.028 1.815 -0.065 1.697 -0.688 RESID 64 (I): 1.021 -1.548 -2.380 1.541 -1.600 0.114 RESID 65 (D): ----- -0.500 ----- 2.594 -0.503 -3.187 RESID 66 (G): 2.613 ----- -0.172 0.786 ----- 0.320 RESID 67 (K): -1.356 0.123 1.641 0.494 -0.099 0.578 RESID 68 (Y): -2.211 0.017 0.160 -1.394 -0.046 -0.006 RESID 69 (L): -4.383 -0.116 -0.633 -0.031 0.293 -0.698 RESID 70 (N): 0.063 -0.199 0.440 0.846 -0.324 0.166 RESID 71 (A): -1.746 -0.176 1.269 0.409 0.686 -0.163 RESID 72 (L): 1.218 -0.078 -0.288 0.848 -0.900 -0.160 RESID 73 (K): -0.556 0.146 1.329 -0.164 -0.410 -0.611 RESID 74 (Q): 3.075 -0.191 -0.335 0.433 -0.186 0.353 RESID 75 (N): -2.768 -0.223 -0.949 0.726 1.033 -0.190 RESID 76 (N): 0.761 0.153 -0.472 -0.002 -0.066 0.108 RESID 77 (L): 0.295 -0.432 -0.106 -0.118 -1.539 0.338 RESID 78 (K): 0.512 0.176 ----- -1.630 -2.321 -0.126 RESID 79 (I): -0.121 -0.352 -0.666 1.288 2.071 -0.684 RESID 80 (K): -1.363 -0.155 -0.095 1.069 -0.527 -0.491 RESID 81 (L): -2.058 0.091 -0.212 -1.335 -1.266 -0.280 RESID 82 (L): -2.066 -0.000 0.581 -0.423 -1.472 0.150 RESID 83 (S): -2.356 0.320 0.554 -1.342 0.377 0.411 RESID 84 (G): 4.346 ----- -1.097 -0.176 ----- -0.051 RESID 85 (K): -4.407 -0.408 1.367 0.496 1.027 -0.116 RESID 86 (L): -0.039 -0.459 -0.615 0.397 0.620 0.141 RESID 87 (T): -9.964 -0.660 -1.756 -3.340 -0.360 -1.714 RESID 88 (D): -2.300 -0.152 0.757 0.894 -0.710 -0.500 RESID 89 (E): -1.658 -0.202 0.102 -1.431 -0.710 -0.532 RESID 90 (K): 2.106 -0.153 1.918 0.864 0.053 0.064 RESID 91 (E): -2.005 -0.173 -2.001 1.137 -0.973 1.687 RESID 92 (Y): -4.909 0.252 -1.389 -1.202 1.491 -0.595 RESID 93 (A): 0.956 -0.137 2.387 0.715 -0.515 -0.813 RESID 94 (Y): 2.298 -0.290 -1.087 1.561 -2.440 0.405 RESID 95 (L): 0.531 -0.060 0.536 0.029 0.242 -0.422 RESID 96 (K): 2.562 -0.291 1.191 0.392 -0.712 -0.432 RESID 97 (G): 8.008 ----- -1.161 1.426 ----- 1.432 RESID 98 (V): 4.187 -0.069 -0.742 -0.510 -0.653 0.583 RESID 99 (V): 4.973 -0.256 -0.411 1.400 0.093 0.401 RESID 100 (P): ----- -0.218 ----- 0.193 -0.426 ----- RESID 101 (K): 0.915 0.384 0.194 0.049 0.658 -0.011 RESID 102 (G): 2.303 ----- 0.672 0.239 ----- 0.126 RESID 103 (W): -1.180 -0.158 0.231 0.847 -0.905 0.137 RESID 104 (E): 5.670 -0.059 0.330 1.528 -1.225 1.241 RESID 105 (G): ----- ----- ----- 0.359 ----- ----- RESID 106 (T): -6.506 0.095 0.114 0.664 2.560 -0.017 RESID 107 (G): 1.341 ----- -0.657 0.265 ----- 0.519 RESID 108 (K): -0.867 0.105 0.198 -0.242 1.839 0.085 RESID 109 (T): -2.645 0.083 0.507 -0.137 1.211 0.507 RESID 110 (W): -1.712 -0.342 -1.384 0.856 0.725 0.216 RESID 111 (D): -5.455 -0.103 ----- -0.846 0.237 0.457 RESID 112 (D): -3.314 -0.112 -0.187 0.148 1.183 0.022 RESID 113 (V): 4.360 -0.099 1.377 0.311 -1.445 0.131 RESID 114 (P): ----- -0.592 ----- 0.653 -0.827 ----- RESID 115 (G): -1.927 ----- ----- 0.433 ----- -0.753 RESID 116 (L): 5.876 -0.451 ----- 1.587 1.248 0.196 RESID 117 (G): 5.890 ----- ----- 0.601 ----- -0.282 RESID 118 (G): 0.402 ----- ----- 0.751 ----- -0.607 RESID 119 (S): 4.088 ----- ----- 0.776 0.093 0.413 RESID 120 (T): 0.138 -0.414 ----- -0.028 -0.641 0.167 RESID 121 (V): 3.318 0.236 ----- 1.201 1.132 -0.623 RESID 122 (A): 1.821 -0.081 ----- 0.844 -0.307 0.374 RESID 123 (L): -2.958 0.074 0.015 -0.885 1.429 -0.208 RESID 124 (R): -3.153 -0.331 -0.372 3.933 0.843 -0.101 RESID 125 (I): 0.849 0.239 0.335 -0.158 0.974 0.198 RESID 126 (G): 1.002 ----- 0.693 -1.340 ----- -0.365 RESID 127 (F): -0.489 0.011 -2.974 0.387 -1.028 0.092 RESID 128 (S): 0.645 0.051 ----- 4.553 0.461 0.274 RESID 129 (N): -4.556 -0.180 -1.240 0.316 -1.148 0.785 RESID 130 (K): -5.034 -0.034 -0.050 0.772 1.618 -1.055 RESID 131 (G): 0.314 ----- 0.665 -0.287 ----- -0.412 RESID 132 (K): 0.181 0.441 -1.348 -1.048 -2.167 -0.091 RESID 133 (G): -3.784 ----- -0.167 -0.084 ----- -0.383 RESID 134 (H): 0.364 -0.195 0.518 0.728 1.771 0.002 RESID 135 (D): 0.782 0.272 ----- 1.057 1.463 0.283 RESID 136 (A): 10.694 0.339 ----- 0.173 1.429 3.802 RESID 137 (I): 2.032 -0.042 ----- -1.409 -0.026 2.108 RESID 138 (N): -2.400 -0.113 -0.250 1.877 2.390 -1.010 RESID 139 (L): 1.533 -0.857 ----- 1.470 2.000 0.771 RESID 140 (E): -2.995 0.092 ----- -1.073 -0.440 1.817 RESID 141 (L): 3.914 -0.004 -1.247 1.512 0.179 0.611 RESID 142 (H): -3.484 -0.244 ----- -0.518 -1.229 -1.063 RESID 143 (E): -3.867 0.133 ----- -0.301 -0.115 0.601 RESID 144 (T): -1.403 -0.267 ----- 1.273 -1.804 -0.376 RESID 145 (A): 0.253 -0.872 0.204 0.467 1.999 -0.840 RESID 146 (H): -4.742 0.415 ----- -1.845 -1.104 -1.072 RESID 147 (A): 0.801 0.569 ----- -0.464 -0.134 -0.514 RESID 148 (I): 0.118 -0.242 ----- 0.379 0.186 0.151 RESID 149 (D): -1.455 0.020 -1.647 -0.598 1.364 0.484 RESID 150 (H): -4.227 -0.068 -1.185 -0.116 -0.731 -0.538 RESID 151 (I): -2.814 -0.530 0.300 -0.634 -1.277 1.180 RESID 152 (V): -2.171 -0.082 0.333 -0.864 -0.541 -0.396 RESID 153 (L): -2.295 0.166 0.319 -1.620 -0.091 -0.209 RESID 154 (N): 1.125 -0.151 -0.088 0.540 1.069 -0.471 RESID 155 (D): -1.023 -0.255 0.582 0.258 -1.324 0.670 RESID 156 (I): 3.109 0.413 1.134 0.541 -0.075 -1.189 RESID 157 (S): 6.627 -0.630 1.439 -1.179 -2.028 1.268 RESID 158 (K): -2.895 -0.019 0.328 -1.664 -0.539 -0.115 RESID 159 (S): -0.291 -0.067 -0.117 -0.194 1.892 0.319 RESID 160 (A): -4.669 -0.051 ----- 0.602 -0.700 0.225 RESID 161 (Q): -1.639 -0.090 0.172 0.639 0.136 0.252 RESID 162 (F): -2.823 0.065 0.408 1.605 0.218 -0.463 RESID 163 (K): 0.333 -0.164 -0.439 2.346 -0.125 1.027 RESID 164 (Q): -1.817 0.037 -0.370 -0.574 -0.132 -0.219 RESID 165 (I): 2.168 -0.455 0.169 1.342 0.294 -0.300 RESID 166 (F): -0.254 -0.174 0.766 -0.029 0.433 0.097 RESID 167 (A): 2.151 -0.265 0.153 0.346 -0.271 0.022 RESID 168 (K): -2.405 -0.008 0.877 -0.765 0.301 -0.589 RESID 169 (E): 0.530 -0.405 -0.996 1.611 -0.099 -0.138 RESID 170 (G): -2.592 ----- -0.742 -0.106 ----- -0.184 RESID 171 (R): -0.127 -0.311 1.696 -0.458 -2.038 0.103 RESID 172 (S): -1.031 -0.111 -2.505 -0.464 0.559 -0.048 RESID 173 (L): 5.813 0.060 0.080 -2.333 1.097 1.248 RESID 174 (G): -1.206 ----- -1.275 -0.527 ----- -0.403 RESID 175 (N): -3.311 -0.333 ----- -0.923 -2.180 0.153 RESID 176 (V): -4.825 -0.995 0.540 3.105 -1.002 -0.060 RESID 177 (N): -1.808 0.152 -3.142 -2.476 -0.701 0.424 RESID 178 (Y): 1.015 0.298 ----- -0.607 0.612 -0.351 RESID 179 (L): 1.193 -0.265 ----- 1.134 -0.266 0.566 RESID 180 (G): -11.726 ----- ----- -0.492 ----- -1.420 RESID 181 (V): -2.138 0.008 0.358 0.045 0.841 -0.709 RESID 182 (Y): 2.700 0.112 0.356 -1.122 -0.741 -0.414 RESID 183 (P): ----- -0.143 ----- 1.235 -1.997 ----- RESID 184 (E): 0.092 0.230 2.559 -0.532 -0.763 1.788 RESID 185 (E): -0.135 0.294 ----- -0.856 -1.225 -0.151 RESID 186 (F): -1.001 0.130 1.540 2.317 0.344 0.455 RESID 187 (F): -2.256 -0.530 -1.688 1.194 0.643 0.589 RESID 188 (A): -0.740 -0.213 -1.448 -0.793 -2.007 -1.141 RESID 189 (E): -0.910 0.232 0.166 -0.866 1.313 0.052 RESID 190 (S): 0.856 -0.466 -1.136 1.617 -0.680 0.006 RESID 191 (F): 0.288 -0.500 0.457 0.115 0.769 -0.223 RESID 192 (A): -2.477 -0.044 -0.597 0.593 -0.178 -0.335 RESID 193 (Y): -1.454 -0.402 0.977 -0.747 1.036 -0.048 RESID 194 (Y): -1.862 -0.610 1.648 0.644 -0.208 0.505 RESID 195 (Y): -3.934 0.044 -0.870 0.614 1.215 -0.397 RESID 196 (L): 3.052 -0.093 -1.472 3.522 -2.964 -0.381 RESID 197 (N): -1.698 -0.239 -0.254 0.177 -0.059 -0.291 RESID 198 (Q): -2.006 0.749 0.583 -0.032 0.712 -0.202 RESID 199 (D): 1.388 -0.035 1.539 0.186 -0.224 0.261 RESID 200 (T): 2.307 -0.183 ----- 0.226 0.990 1.135 RESID 201 (N): 3.558 -0.518 -0.856 2.035 1.119 -0.135 RESID 202 (S): -3.161 -0.094 0.877 -0.324 -0.405 -0.277 RESID 203 (K): 0.463 -0.050 0.481 0.146 -0.211 -0.031 RESID 204 (L): 0.112 -0.300 -1.533 0.440 0.225 -0.060 RESID 205 (K): -1.826 -0.911 -1.699 0.270 0.201 -0.806 RESID 206 (S): -6.002 -0.210 -0.396 -0.882 0.088 -0.509 RESID 207 (A): -0.510 0.025 1.947 0.514 0.278 -0.086 RESID 208 (C): -1.802 -0.538 -1.836 -1.418 1.381 0.173 RESID 209 (P): ----- -0.222 ----- 0.023 -0.226 ----- RESID 210 (Q): 5.207 -0.000 1.607 1.098 0.621 2.564 RESID 211 (T): 7.823 -0.543 ----- 1.888 -0.731 1.293 RESID 212 (Y): -0.519 -0.537 -0.303 1.693 0.987 0.513 RESID 213 (S): -2.670 0.032 -0.795 0.777 -0.237 0.176 RESID 214 (F): 0.053 -0.179 1.614 0.245 0.050 -0.030 RESID 215 (L): 0.343 0.035 1.443 -0.093 -0.683 -0.172 RESID 216 (Q): 3.464 -0.053 1.861 0.265 1.376 -0.036 RESID 217 (N): -0.784 -0.233 0.122 0.627 -0.090 0.752 RESID 218 (L): -0.209 -0.233 -0.405 0.041 0.766 -0.079 RESID 219 (A): -1.403 -0.607 -0.197 1.312 0.388 -0.794 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 183 Average Difference: 0.225 +/- 3.127 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 205 Average Difference: 0.091 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 153 Average Difference: 0.007 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 191 Average Difference: -0.234 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 175 Average Difference: 0.054 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 184 Average Difference: -0.027 +/- 0.714 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 29 (T): N 116.386 116.386 113.142 3.244 RESID 29 (T): HA 4.221 4.221 4.179 0.042 RESID 29 (T): C 176.111 176.111 176.309 -0.198 RESID 29 (T): CA 64.034 64.034 64.434 -0.401 RESID 29 (T): CB 68.958 68.958 68.830 0.128 RESID 29 (T): H 8.428 8.428 7.926 0.502 RESID 30 (T): N 116.312 116.312 118.544 -2.232 RESID 30 (T): HA 4.111 4.111 4.266 -0.155 RESID 30 (T): C 175.925 175.925 175.914 0.011 RESID 30 (T): CA 64.324 64.324 66.746 -2.422 RESID 30 (T): CB 69.180 69.180 68.767 0.413 RESID 30 (T): H 8.171 8.171 7.596 0.575 RESID 31 (I): N 121.502 121.502 118.833 2.669 RESID 31 (I): HA 3.796 3.796 4.032 -0.236 RESID 31 (I): C 177.823 177.823 178.019 -0.196 RESID 31 (I): CA 64.297 64.297 62.181 2.116 RESID 31 (I): CB 37.118 37.118 35.989 1.129 RESID 31 (I): H 7.928 7.928 7.590 0.338 RESID 32 (Q): N 119.789 119.789 120.379 -0.590 RESID 32 (Q): HA 3.868 3.868 3.980 -0.112 RESID 32 (Q): C 178.493 178.493 178.449 0.044 RESID 32 (Q): CA 59.085 59.085 59.235 -0.150 RESID 32 (Q): CB 28.306 28.306 28.271 0.035 RESID 32 (Q): H 8.089 8.089 7.972 0.117 RESID 33 (Q): N 119.307 119.307 119.417 -0.110 RESID 33 (Q): HA 4.114 4.114 3.927 0.187 RESID 33 (Q): C 178.697 178.697 178.734 -0.037 RESID 33 (Q): CA 58.895 58.895 59.176 -0.281 RESID 33 (Q): CB 28.105 28.105 28.498 -0.394 RESID 33 (Q): H 8.137 8.137 8.059 0.078 RESID 34 (N): N 119.981 119.981 117.931 2.050 RESID 34 (N): HA 4.362 4.362 4.502 -0.140 RESID 34 (N): C 178.325 178.325 177.674 0.651 RESID 34 (N): CA 55.425 55.425 55.189 0.236 RESID 34 (N): CB 36.977 36.977 38.010 -1.033 RESID 34 (N): H 8.415 8.415 8.068 0.347 RESID 35 (K): N 121.518 121.518 120.931 0.587 RESID 35 (K): HA 3.832 3.832 4.028 -0.196 RESID 35 (K): C 179.349 179.349 178.733 0.616 RESID 35 (K): CA 60.893 60.893 60.204 0.689 RESID 35 (K): CB 31.599 31.599 32.426 -0.827 RESID 35 (K): H 8.702 8.702 8.404 0.298 RESID 36 (D): N 122.322 122.322 117.792 4.530 RESID 36 (D): HA 4.446 4.446 4.664 -0.218 RESID 36 (D): C 180.130 180.130 178.045 2.085 RESID 36 (D): CA 57.748 57.748 56.526 1.222 RESID 36 (D): CB 39.817 39.817 40.930 -1.113 RESID 36 (D): H 8.175 8.175 8.242 -0.067 RESID 37 (T): N 121.354 121.354 116.199 5.155 RESID 37 (T): HA 3.843 3.843 4.355 -0.512 RESID 37 (T): C 176.949 176.949 176.360 0.589 RESID 37 (T): CA 67.086 67.086 65.529 1.557 RESID 37 (T): CB 67.656 67.656 69.043 -1.387 RESID 37 (T): H 8.507 8.507 7.694 0.813 RESID 38 (L): N 119.940 119.940 122.761 -2.821 RESID 38 (L): HA 3.948 3.948 3.907 0.041 RESID 38 (L): C 178.790 178.790 177.981 0.809 RESID 38 (L): CA 58.147 58.147 57.888 0.259 RESID 38 (L): CB 41.414 41.414 41.328 0.086 RESID 38 (L): H 8.688 8.688 8.602 0.086 RESID 39 (S): N 116.718 116.718 113.455 3.263 RESID 39 (S): HA 4.404 4.404 4.064 0.340 RESID 39 (S): C 175.739 175.739 175.766 -0.027 RESID 39 (S): CA 61.659 61.659 60.950 0.709 RESID 39 (S): CB 62.751 62.751 63.148 -0.397 RESID 39 (S): H 8.220 8.220 8.079 0.141 RESID 40 (Q): N 118.085 118.085 116.489 1.596 RESID 40 (Q): HA 4.420 4.420 4.250 0.170 RESID 40 (Q): C 175.776 175.776 177.137 -1.361 RESID 40 (Q): CA 55.942 55.942 57.185 -1.243 RESID 40 (Q): CB 29.351 29.351 29.382 -0.031 RESID 40 (Q): H 7.492 7.492 7.692 -0.200 RESID 41 (I): N 115.794 115.794 108.255 7.539 RESID 41 (I): HA 4.332 4.332 4.484 -0.152 RESID 41 (I): C 174.455 174.455 174.880 -0.425 RESID 41 (I): CA 62.334 62.334 60.370 1.964 RESID 41 (I): CB 41.413 41.413 40.320 1.093 RESID 41 (I): H 7.520 7.520 7.600 -0.080 RESID 42 (V): N 120.293 120.293 122.662 -2.369 RESID 42 (V): HA 4.476 4.476 4.659 -0.183 RESID 42 (V): C 175.683 175.683 175.117 0.566 RESID 42 (V): CA 62.351 62.351 61.258 1.093 RESID 42 (V): CB 31.716 31.716 33.041 -1.325 RESID 42 (V): H 8.052 8.052 7.839 0.213 RESID 43 (V): N 129.863 129.863 124.387 5.476 RESID 43 (V): HA 4.146 4.146 4.380 -0.234 RESID 43 (V): C 174.995 174.995 173.718 1.277 RESID 43 (V): CA 61.044 61.044 60.662 0.382 RESID 43 (V): CB 33.869 33.869 35.553 -1.684 RESID 43 (V): H 8.865 8.865 8.587 0.278 RESID 44 (F): N 126.292 126.292 125.775 0.517 RESID 44 (F): HA 4.420 4.420 5.030 -0.610 RESID 44 (F): C 173.376 173.376 174.726 -1.350 RESID 44 (F): CA 56.797 56.797 55.415 1.382 RESID 44 (F): CB 37.723 37.723 38.776 -1.053 RESID 44 (F): H 8.624 8.624 8.413 0.211 RESID 45 (P): HA 4.592 4.592 4.613 -0.021 RESID 45 (P): CA 62.577 62.577 62.541 0.036 RESID 45 (P): CB 31.511 31.511 32.037 -0.526 RESID 46 (T): N 110.574 110.574 107.819 2.755 RESID 46 (T): HA 4.366 4.366 4.641 -0.275 RESID 46 (T): C 175.620 175.620 175.838 -0.218 RESID 46 (T): CA 62.019 62.019 61.804 0.215 RESID 46 (T): CB 69.784 69.784 69.604 0.180 RESID 46 (T): H 8.258 8.258 8.027 0.231 RESID 47 (G): N 110.375 110.375 110.142 0.233 RESID 47 (G): C 173.358 173.358 175.323 -1.965 RESID 47 (G): CA 44.476 44.476 43.832 0.644 RESID 47 (G): H 8.077 8.077 7.851 0.226 RESID 48 (N): HA 4.680 4.680 4.620 0.060 RESID 48 (N): CA 53.740 53.740 52.961 0.779 RESID 48 (N): CB 38.528 38.528 37.840 0.688 RESID 49 (Y): N 118.289 118.289 117.134 1.155 RESID 49 (Y): HA 4.698 4.698 4.549 0.149 RESID 49 (Y): C 172.874 172.874 175.807 -2.933 RESID 49 (Y): CA 55.897 55.897 56.281 -0.384 RESID 49 (Y): CB 39.307 39.307 39.031 0.276 RESID 49 (Y): H 7.747 7.747 7.680 0.067 RESID 50 (D): N 118.670 118.670 122.758 -4.088 RESID 50 (D): HA 4.497 4.497 4.600 -0.103 RESID 50 (D): C 175.479 175.479 176.957 -1.478 RESID 50 (D): CA 53.106 53.106 54.001 -0.895 RESID 50 (D): CB 39.654 39.654 39.773 -0.119 RESID 50 (D): H 8.869 8.869 8.966 -0.097 RESID 51 (K): N 128.533 128.533 124.799 3.734 RESID 51 (K): HA 3.870 3.870 3.727 0.143 RESID 51 (K): C 178.623 178.623 178.900 -0.277 RESID 51 (K): CA 59.363 59.363 59.028 0.335 RESID 51 (K): CB 32.232 32.232 31.900 0.332 RESID 51 (K): H 7.997 7.997 7.909 0.088 RESID 52 (N): N 117.129 117.129 117.609 -0.480 RESID 52 (N): HA 4.441 4.441 4.676 -0.235 RESID 52 (N): C 178.325 178.325 177.719 0.606 RESID 52 (N): CA 56.257 56.257 55.278 0.979 RESID 52 (N): CB 37.753 37.753 38.206 -0.453 RESID 52 (N): H 8.194 8.194 8.047 0.147 RESID 53 (E): N 123.137 123.137 121.992 1.145 RESID 53 (E): HA 4.392 4.392 4.197 0.195 RESID 53 (E): C 178.437 178.437 178.235 0.202 RESID 53 (E): CA 57.385 57.385 59.176 -1.791 RESID 53 (E): CB 28.631 28.631 29.473 -0.842 RESID 53 (E): H 8.005 8.005 8.472 -0.467 RESID 54 (A): N 121.708 121.708 122.184 -0.476 RESID 54 (A): HA 4.164 4.164 4.165 -0.001 RESID 54 (A): C 179.080 179.080 179.662 -0.582 RESID 54 (A): CA 55.653 55.653 55.458 0.195 RESID 54 (A): CB 18.717 18.717 18.502 0.215 RESID 54 (A): H 8.428 8.428 8.318 0.110 RESID 55 (N): N 114.227 114.227 117.280 -3.053 RESID 55 (N): HA 4.483 4.483 4.486 -0.003 RESID 55 (N): C 177.637 177.637 177.456 0.181 RESID 55 (N): CA 55.932 55.932 56.125 -0.193 RESID 55 (N): CB 37.830 37.830 38.369 -0.539 RESID 55 (N): H 8.259 8.259 8.072 0.187 RESID 56 (A): N 124.291 124.291 122.629 1.662 RESID 56 (A): HA 4.142 4.142 3.976 0.166 RESID 56 (A): C 180.223 180.223 179.463 0.760 RESID 56 (A): CA 55.383 55.383 55.184 0.199 RESID 56 (A): CB 17.921 17.921 18.689 -0.768 RESID 56 (A): H 7.923 7.923 7.944 -0.021 RESID 57 (M): N 117.868 117.868 118.747 -0.879 RESID 57 (M): HA 4.149 4.149 4.085 0.064 RESID 57 (M): C 178.623 178.623 178.924 -0.301 RESID 57 (M): CA 59.273 59.273 59.775 -0.502 RESID 57 (M): CB 34.742 34.742 32.844 1.898 RESID 57 (M): H 7.947 7.947 8.593 -0.646 RESID 58 (V): N 118.931 118.931 118.434 0.497 RESID 58 (V): HA 3.387 3.387 3.643 -0.256 RESID 58 (V): C 177.265 177.265 177.974 -0.709 RESID 58 (V): CA 67.555 67.555 66.566 0.989 RESID 58 (V): CB 31.151 31.151 31.246 -0.095 RESID 58 (V): H 7.757 7.757 8.244 -0.487 RESID 59 (N): N 117.092 117.092 118.821 -1.729 RESID 59 (N): HA 4.215 4.215 4.488 -0.273 RESID 59 (N): C 178.139 178.139 177.106 1.033 RESID 59 (N): CA 56.197 56.197 56.568 -0.371 RESID 59 (N): CB 37.813 37.813 38.829 -1.016 RESID 59 (N): H 8.290 8.290 8.560 -0.270 RESID 60 (R): N 119.679 119.679 119.112 0.567 RESID 60 (R): HA 4.103 4.103 4.419 -0.316 RESID 60 (R): C 179.734 179.734 178.027 1.707 RESID 60 (R): CA 60.789 60.789 58.488 2.301 RESID 60 (R): CB 30.898 30.898 29.983 0.916 RESID 60 (R): H 7.739 7.739 8.222 -0.483 RESID 61 (L): N 119.644 119.644 119.134 0.510 RESID 61 (L): HA 3.842 3.842 4.264 -0.422 RESID 61 (L): C 177.786 177.786 177.508 0.278 RESID 61 (L): CA 57.799 57.799 56.669 1.130 RESID 61 (L): CB 42.585 42.585 42.201 0.384 RESID 61 (L): H 8.027 8.027 8.027 0.000 RESID 62 (A): N 117.508 117.508 120.129 -2.621 RESID 62 (A): HA 3.775 3.775 4.119 -0.344 RESID 62 (A): C 175.981 175.981 179.082 -3.101 RESID 62 (A): CA 53.466 53.466 53.768 -0.302 RESID 62 (A): CB 17.557 17.557 19.440 -1.883 RESID 62 (A): H 7.817 7.817 7.958 -0.141 RESID 63 (N): N 114.803 114.803 116.108 -1.305 RESID 63 (N): HA 4.596 4.596 4.636 -0.040 RESID 63 (N): C 177.060 177.060 175.262 1.798 RESID 63 (N): CA 53.748 53.748 53.958 -0.210 RESID 63 (N): CB 39.344 39.344 37.516 1.828 RESID 63 (N): H 7.384 7.384 8.426 -1.042 RESID 64 (I): N 119.980 119.980 118.557 1.423 RESID 64 (I): HA 2.389 2.389 4.090 -1.701 RESID 64 (I): C 173.581 173.581 175.313 -1.732 RESID 64 (I): CA 63.025 63.025 61.212 1.813 RESID 64 (I): CB 37.345 37.345 39.370 -2.025 RESID 64 (I): H 7.580 7.580 7.649 -0.069 RESID 65 (D): HA 4.267 4.267 4.704 -0.437 RESID 65 (D): CA 56.260 56.260 53.795 2.465 RESID 65 (D): CB 43.035 43.035 44.497 -1.462 RESID 65 (D): H 5.020 5.020 7.659 -2.639 RESID 66 (G): N 113.164 113.164 108.104 5.060 RESID 66 (G): C 175.423 175.423 175.493 -0.070 RESID 66 (G): CA 48.067 48.067 45.889 2.178 RESID 66 (G): H 9.138 9.138 8.610 0.528 RESID 67 (K): N 120.670 120.670 122.937 -2.267 RESID 67 (K): HA 3.974 3.974 3.934 0.040 RESID 67 (K): C 180.391 180.391 177.869 2.522 RESID 67 (K): CA 59.498 59.498 59.220 0.278 RESID 67 (K): CB 31.691 31.691 32.182 -0.491 RESID 67 (K): H 9.108 9.108 8.668 0.440 RESID 68 (Y): N 116.278 116.278 113.640 2.638 RESID 68 (Y): HA 4.422 4.422 4.758 -0.336 RESID 68 (Y): C 178.288 178.288 176.717 1.571 RESID 68 (Y): CA 58.553 58.553 57.871 0.682 RESID 68 (Y): CB 38.083 38.083 37.931 0.152 RESID 68 (Y): H 7.214 7.214 7.594 -0.380 RESID 69 (L): N 116.701 116.701 122.410 -5.709 RESID 69 (L): HA 3.806 3.806 3.533 0.273 RESID 69 (L): C 178.344 178.344 178.558 -0.214 RESID 69 (L): CA 58.003 58.003 58.107 -0.104 RESID 69 (L): CB 41.414 41.414 41.240 0.174 RESID 69 (L): H 7.111 7.111 7.170 -0.059 RESID 70 (N): N 116.788 116.788 117.010 -0.222 RESID 70 (N): HA 4.221 4.221 4.172 0.049 RESID 70 (N): C 177.432 177.432 176.832 0.600 RESID 70 (N): CA 56.482 56.482 57.003 -0.521 RESID 70 (N): CB 37.925 37.925 38.519 -0.594 RESID 70 (N): H 8.900 8.900 8.469 0.431 RESID 71 (A): N 121.526 121.526 122.628 -1.102 RESID 71 (A): HA 4.234 4.234 4.152 0.082 RESID 71 (A): C 180.837 180.837 180.186 0.651 RESID 71 (A): CA 54.952 54.952 54.726 0.226 RESID 71 (A): CB 19.362 19.362 18.504 0.858 RESID 71 (A): H 7.214 7.214 7.638 -0.424 RESID 72 (L): N 120.223 120.223 118.685 1.538 RESID 72 (L): HA 3.786 3.786 3.950 -0.164 RESID 72 (L): C 178.474 178.474 178.851 -0.377 RESID 72 (L): CA 58.426 58.426 57.449 0.977 RESID 72 (L): CB 40.610 40.610 41.565 -0.955 RESID 72 (L): H 8.165 8.165 8.265 -0.100 RESID 73 (K): N 119.642 119.642 119.999 -0.357 RESID 73 (K): HA 4.067 4.067 3.917 0.150 RESID 73 (K): C 180.651 180.651 179.519 1.132 RESID 73 (K): CA 59.408 59.408 59.472 -0.064 RESID 73 (K): CB 32.025 32.025 32.119 -0.094 RESID 73 (K): H 7.828 7.828 8.077 -0.249 RESID 74 (Q): N 120.131 120.131 117.130 3.001 RESID 74 (Q): HA 3.999 3.999 4.260 -0.261 RESID 74 (Q): C 176.688 176.688 176.966 -0.278 RESID 74 (Q): CA 58.477 58.477 57.171 1.306 RESID 74 (Q): CB 28.201 28.201 28.129 0.072 RESID 74 (Q): H 8.422 8.422 8.144 0.278 RESID 75 (N): N 114.522 114.522 116.741 -2.219 RESID 75 (N): HA 4.568 4.568 4.742 -0.174 RESID 75 (N): C 173.190 173.190 174.388 -1.198 RESID 75 (N): CA 54.040 54.040 53.623 0.417 RESID 75 (N): CB 39.974 39.974 39.084 0.890 RESID 75 (N): H 7.323 7.323 7.533 -0.210 RESID 76 (N): N 115.310 115.310 115.092 0.218 RESID 76 (N): HA 4.378 4.378 4.340 0.038 RESID 76 (N): C 173.469 173.469 174.219 -0.750 RESID 76 (N): CA 54.302 54.302 53.782 0.520 RESID 76 (N): CB 36.823 36.823 37.271 -0.448 RESID 76 (N): H 8.114 8.114 7.987 0.127 RESID 77 (L): N 120.098 120.098 121.491 -1.393 RESID 77 (L): HA 4.237 4.237 4.227 0.010 RESID 77 (L): C 175.721 175.721 176.389 -0.668 RESID 77 (L): CA 55.099 55.099 55.166 -0.067 RESID 77 (L): CB 42.045 42.045 40.918 1.127 RESID 77 (L): H 7.592 7.592 7.757 -0.165 RESID 78 (K): N 122.536 122.536 125.511 -2.975 RESID 78 (K): HA 5.144 5.144 4.489 0.655 RESID 78 (K): CA 52.881 52.881 54.682 -1.801 RESID 78 (K): CB 33.427 33.427 33.194 0.233 RESID 78 (K): H 8.044 8.044 8.048 -0.004 RESID 79 (I): N 122.630 122.630 123.804 -1.174 RESID 79 (I): HA 4.228 4.228 4.596 -0.367 RESID 79 (I): C 174.139 174.139 174.738 -0.599 RESID 79 (I): CA 60.255 60.255 58.664 1.591 RESID 79 (I): CB 39.561 39.561 36.406 3.155 RESID 79 (I): H 8.163 8.163 8.817 -0.654 RESID 80 (K): N 127.357 127.357 128.637 -1.280 RESID 80 (K): HA 4.471 4.471 4.526 -0.055 RESID 80 (K): C 174.530 174.530 174.914 -0.384 RESID 80 (K): CA 55.821 55.821 55.157 0.664 RESID 80 (K): CB 33.978 33.978 33.290 0.688 RESID 80 (K): H 8.610 8.610 9.068 -0.458 RESID 81 (L): N 124.666 124.666 127.018 -2.352 RESID 81 (L): HA 5.037 5.037 4.932 0.105 RESID 81 (L): C 175.944 175.944 175.673 0.271 RESID 81 (L): CA 53.106 53.106 54.957 -1.851 RESID 81 (L): CB 41.533 41.533 42.572 -1.039 RESID 81 (L): H 8.209 8.209 8.549 -0.340 RESID 82 (L): N 120.621 120.621 125.643 -5.022 RESID 82 (L): HA 4.715 4.715 4.709 0.006 RESID 82 (L): C 177.786 177.786 175.889 1.897 RESID 82 (L): CA 53.241 53.241 54.190 -0.949 RESID 82 (L): CB 43.935 43.935 46.527 -2.592 RESID 82 (L): H 9.014 9.014 9.107 -0.093 RESID 83 (S): N 115.904 115.904 116.404 -0.500 RESID 83 (S): HA 4.679 4.679 4.670 0.009 RESID 83 (S): C 174.827 174.827 174.233 0.594 RESID 83 (S): CA 57.899 57.899 57.636 0.263 RESID 83 (S): CB 64.191 64.191 63.810 0.381 RESID 83 (S): H 9.197 9.197 8.794 0.403 RESID 84 (G): N 112.888 112.888 109.098 3.790 RESID 84 (G): C 171.888 171.888 173.428 -1.540 RESID 84 (G): CA 44.193 44.193 43.524 0.669 RESID 84 (G): H 7.442 7.442 7.905 -0.463 RESID 85 (K): N 115.351 115.351 118.687 -3.336 RESID 85 (K): HA 3.856 3.856 4.429 -0.573 RESID 85 (K): C 179.758 179.758 176.707 3.051 RESID 85 (K): CA 56.482 56.482 55.687 0.795 RESID 85 (K): CB 33.762 33.762 32.793 0.969 RESID 85 (K): H 8.114 8.114 8.332 -0.218 RESID 86 (L): N 124.335 124.335 121.312 3.023 RESID 86 (L): HA 3.626 3.626 4.430 -0.804 RESID 86 (L): C 177.488 177.488 178.641 -1.153 RESID 86 (L): CA 58.958 58.958 57.545 1.413 RESID 86 (L): CB 42.734 42.734 42.998 -0.264 RESID 86 (L): H 9.287 9.287 8.690 0.597 RESID 87 (T): N 97.035 97.035 111.211 -14.176 RESID 87 (T): HA 3.598 3.598 4.293 -0.695 RESID 87 (T): C 173.748 173.748 176.254 -2.506 RESID 87 (T): CA 61.061 61.061 64.128 -3.067 RESID 87 (T): CB 67.683 67.683 68.432 -0.749 RESID 87 (T): H 6.446 6.446 8.812 -2.366 RESID 88 (D): N 117.919 117.919 121.309 -3.390 RESID 88 (D): HA 4.592 4.592 4.537 0.055 RESID 88 (D): C 177.302 177.302 176.229 1.073 RESID 88 (D): CA 54.900 54.900 55.416 -0.516 RESID 88 (D): CB 40.967 40.967 41.053 -0.086 RESID 88 (D): H 7.095 7.095 8.574 -1.479 RESID 89 (E): N 119.162 119.162 120.156 -0.994 RESID 89 (E): HA 4.219 4.219 4.349 -0.130 RESID 89 (E): C 177.823 177.823 177.305 0.518 RESID 89 (E): CA 54.778 54.778 55.761 -0.983 RESID 89 (E): CB 30.067 30.067 29.593 0.474 RESID 89 (E): H 7.323 7.323 7.842 -0.519 RESID 90 (K): N 124.490 124.490 125.015 -0.525 RESID 90 (K): HA 3.852 3.852 3.964 -0.112 RESID 90 (K): C 178.958 178.958 178.621 0.337 RESID 90 (K): CA 59.858 59.858 59.522 0.336 RESID 90 (K): CB 32.052 32.052 32.319 -0.267 RESID 90 (K): H 8.730 8.730 8.781 -0.051 RESID 91 (E): N 117.474 117.474 121.214 -3.740 RESID 91 (E): HA 3.956 3.956 3.964 -0.008 RESID 91 (E): C 176.018 176.018 178.299 -2.281 RESID 91 (E): CA 58.373 58.373 58.503 -0.130 RESID 91 (E): CB 27.805 27.805 28.836 -1.031 RESID 91 (E): H 10.010 10.010 8.604 1.406 RESID 92 (Y): N 115.412 115.412 116.893 -1.481 RESID 92 (Y): HA 4.733 4.733 4.501 0.232 RESID 92 (Y): C 175.628 175.628 176.246 -0.618 RESID 92 (Y): CA 55.909 55.909 55.791 0.118 RESID 92 (Y): CB 38.011 38.011 37.039 0.972 RESID 92 (Y): H 7.211 7.211 7.345 -0.134 RESID 93 (A): N 124.948 124.948 124.345 0.603 RESID 93 (A): HA 4.146 4.146 4.125 0.021 RESID 93 (A): C 180.130 180.130 178.269 1.861 RESID 93 (A): CA 55.087 55.087 54.426 0.661 RESID 93 (A): CB 17.737 17.737 18.466 -0.729 RESID 93 (A): H 7.385 7.385 7.485 -0.100 RESID 94 (Y): N 115.280 115.280 114.082 1.198 RESID 94 (Y): HA 4.311 4.311 4.489 -0.178 RESID 94 (Y): C 175.628 175.628 175.842 -0.214 RESID 94 (Y): CA 58.639 58.639 57.644 0.995 RESID 94 (Y): CB 36.182 36.182 37.773 -1.591 RESID 94 (Y): H 8.109 8.109 8.066 0.043 RESID 95 (L): N 122.115 122.115 119.347 2.768 RESID 95 (L): HA 3.733 3.733 4.259 -0.526 RESID 95 (L): C 176.446 176.446 176.439 0.007 RESID 95 (L): CA 54.141 54.141 53.625 0.516 RESID 95 (L): CB 40.424 40.424 41.971 -1.547 RESID 95 (L): H 7.120 7.120 7.602 -0.482 RESID 96 (K): N 119.941 119.941 119.522 0.419 RESID 96 (K): HA 4.159 4.159 4.062 0.097 RESID 96 (K): C 178.995 178.995 177.653 1.342 RESID 96 (K): CA 58.352 58.352 59.520 -1.168 RESID 96 (K): CB 32.603 32.603 32.649 -0.046 RESID 96 (K): H 7.409 7.409 7.707 -0.298 RESID 97 (G): N 115.022 115.022 104.646 10.376 RESID 97 (G): C 173.277 173.277 174.108 -0.831 RESID 97 (G): CA 46.001 46.001 44.385 1.616 RESID 97 (G): H 9.784 9.784 8.471 1.313 RESID 98 (V): N 122.882 122.882 118.273 4.609 RESID 98 (V): HA 4.021 4.021 4.083 -0.062 RESID 98 (V): C 174.697 174.697 175.455 -0.758 RESID 98 (V): CA 62.472 62.472 62.530 -0.058 RESID 98 (V): CB 31.691 31.691 32.376 -0.685 RESID 98 (V): H 8.173 8.173 7.419 0.754 RESID 99 (V): N 130.243 130.243 125.496 4.747 RESID 99 (V): HA 4.237 4.237 4.557 -0.320 RESID 99 (V): C 174.640 174.640 175.140 -0.500 RESID 99 (V): CA 60.758 60.758 59.169 1.589 RESID 99 (V): CB 33.149 33.149 33.069 0.080 RESID 99 (V): H 8.826 8.826 8.365 0.461 RESID 100 (P): HA 4.113 4.113 4.599 -0.486 RESID 100 (P): CA 62.026 62.026 61.753 0.273 RESID 100 (P): CB 31.150 31.150 31.909 -0.759 RESID 101 (K): N 123.142 123.142 121.439 1.703 RESID 101 (K): HA 4.182 4.182 4.056 0.126 RESID 101 (K): C 177.693 177.693 177.680 0.013 RESID 101 (K): CA 57.832 57.832 58.285 -0.453 RESID 101 (K): CB 31.511 31.511 32.035 -0.523 RESID 101 (K): H 8.346 8.346 8.420 -0.074 RESID 102 (G): N 115.377 115.377 113.454 1.923 RESID 102 (G): C 175.739 175.739 175.648 0.091 RESID 102 (G): CA 45.333 45.333 45.303 0.030 RESID 102 (G): H 9.344 9.344 8.849 0.495 RESID 103 (W): N 120.309 120.309 120.100 0.209 RESID 103 (W): HA 4.750 4.750 4.917 -0.167 RESID 103 (W): C 176.818 176.818 176.232 0.586 RESID 103 (W): CA 55.694 55.694 54.574 1.120 RESID 103 (W): CB 28.223 28.223 29.810 -1.587 RESID 103 (W): H 8.275 8.275 7.750 0.525 RESID 104 (E): N 125.509 125.509 120.404 5.105 RESID 104 (E): HA 4.050 4.050 4.216 -0.166 RESID 104 (E): C 178.008 178.008 177.374 0.634 RESID 104 (E): CA 60.353 60.353 58.327 2.026 RESID 104 (E): CB 27.646 27.646 29.719 -2.073 RESID 104 (E): H 9.793 9.793 8.423 1.370 RESID 105 (G): CA 45.626 45.626 45.219 0.407 RESID 106 (T): N 107.900 107.900 113.394 -5.494 RESID 106 (T): HA 4.286 4.286 4.537 -0.251 RESID 106 (T): C 176.297 176.297 176.070 0.227 RESID 106 (T): CA 62.841 62.841 60.969 1.872 RESID 106 (T): CB 71.647 71.647 70.022 1.625 RESID 106 (T): H 7.708 7.708 7.779 -0.071 RESID 107 (G): N 110.957 110.957 111.423 -0.466 RESID 107 (G): C 173.451 173.451 174.624 -1.173 RESID 107 (G): CA 45.403 45.403 45.643 -0.240 RESID 107 (G): H 8.282 8.282 8.258 0.024 RESID 108 (K): N 120.663 120.663 121.588 -0.925 RESID 108 (K): HA 4.495 4.495 4.155 0.340 RESID 108 (K): C 175.925 175.925 175.692 0.233 RESID 108 (K): CA 55.529 55.529 56.784 -1.255 RESID 108 (K): CB 34.895 34.895 32.495 2.400 RESID 108 (K): H 7.783 7.783 7.715 0.068 RESID 109 (T): N 109.589 109.589 112.804 -3.215 RESID 109 (T): HA 4.858 4.858 4.837 0.021 RESID 109 (T): C 176.465 176.465 175.835 0.630 RESID 109 (T): CA 59.751 59.751 60.067 -0.316 RESID 109 (T): CB 72.983 72.983 72.195 0.788 RESID 109 (T): H 8.642 8.642 7.969 0.673 RESID 110 (W): N 120.044 120.044 122.086 -2.042 RESID 110 (W): HA 4.049 4.049 4.336 -0.287 RESID 110 (W): C 177.135 177.135 178.174 -1.039 RESID 110 (W): CA 61.407 61.407 60.548 0.859 RESID 110 (W): CB 29.801 29.801 29.126 0.675 RESID 110 (W): H 9.185 9.185 9.082 0.103 RESID 111 (D): N 113.992 113.992 118.810 -4.818 RESID 111 (D): HA 4.307 4.307 4.398 -0.091 RESID 111 (D): CA 56.257 56.257 56.864 -0.607 RESID 111 (D): CB 40.952 40.952 40.883 0.069 RESID 111 (D): H 8.191 8.191 8.248 -0.057 RESID 112 (D): N 115.237 115.237 116.986 -1.749 RESID 112 (D): HA 4.614 4.614 4.882 -0.268 RESID 112 (D): C 176.390 176.390 175.716 0.674 RESID 112 (D): CA 54.288 54.288 52.711 1.577 RESID 112 (D): CB 42.945 42.945 41.695 1.250 RESID 112 (D): H 7.963 7.963 7.625 0.338 RESID 113 (V): N 125.463 125.463 120.747 4.716 RESID 113 (V): HA 4.166 4.166 4.186 -0.020 RESID 113 (V): C 176.328 176.328 175.109 1.219 RESID 113 (V): CA 60.893 60.893 60.129 0.764 RESID 113 (V): CB 32.475 32.475 33.851 -1.376 RESID 113 (V): H 7.611 7.611 7.453 0.158 RESID 114 (P): HA 4.121 4.121 4.117 0.004 RESID 114 (P): CA 63.780 63.780 63.130 0.650 RESID 114 (P): CB 31.635 31.635 32.234 -0.599 RESID 115 (G): N 104.190 104.190 104.325 -0.135 RESID 115 (G): CA 45.567 45.567 44.634 0.933 RESID 115 (G): H 6.802 6.802 7.356 -0.554 RESID 116 (L): N 121.637 121.637 117.172 4.465 RESID 116 (L): HA 4.485 4.485 5.156 -0.671 RESID 116 (L): CA 55.200 55.200 53.138 2.062 RESID 116 (L): CB 46.027 46.027 44.666 1.361 RESID 116 (L): H 8.846 8.846 8.986 -0.140 RESID 117 (G): N 111.343 111.343 105.880 5.463 RESID 117 (G): CA 44.916 44.916 44.827 0.089 RESID 117 (G): H 8.186 8.186 8.177 0.009 RESID 118 (G): N 109.698 109.698 110.727 -1.029 RESID 118 (G): CA 46.111 46.111 45.877 0.235 RESID 118 (G): H 6.950 6.950 8.484 -1.534 RESID 119 (S): N 119.174 119.174 114.911 4.263 RESID 119 (S): CA 60.625 60.625 59.494 1.131 RESID 119 (S): CB 63.514 63.514 63.370 0.145 RESID 119 (S): H 8.707 8.707 8.548 0.159 RESID 120 (T): N 110.487 110.487 110.121 0.366 RESID 120 (T): HA 4.403 4.403 4.625 -0.222 RESID 120 (T): CA 60.078 60.078 60.832 -0.754 RESID 120 (T): CB 71.154 71.154 71.812 -0.658 RESID 120 (T): H 7.486 7.486 7.270 0.216 RESID 121 (V): N 119.656 119.656 113.861 5.795 RESID 121 (V): HA 4.902 4.902 4.959 -0.057 RESID 121 (V): CA 61.228 61.228 59.516 1.712 RESID 121 (V): CB 34.650 34.650 34.322 0.328 RESID 121 (V): H 8.019 8.019 8.217 -0.198 RESID 122 (A): N 130.711 130.711 128.846 1.865 RESID 122 (A): HA 5.415 5.415 5.417 -0.002 RESID 122 (A): CA 50.630 50.630 49.864 0.766 RESID 122 (A): CB 21.779 21.779 22.483 -0.704 RESID 122 (A): H 8.566 8.566 8.393 0.172 RESID 123 (L): N 119.768 119.768 122.735 -2.967 RESID 123 (L): HA 4.789 4.789 4.792 -0.003 RESID 123 (L): C 175.144 175.144 175.779 -0.635 RESID 123 (L): CA 53.241 53.241 53.616 -0.375 RESID 123 (L): CB 47.086 47.086 45.985 1.101 RESID 123 (L): H 8.614 8.614 9.078 -0.464 RESID 124 (R): N 122.522 122.522 122.605 -0.083 RESID 124 (R): HA 4.390 4.390 4.971 -0.581 RESID 124 (R): C 175.348 175.348 176.574 -1.226 RESID 124 (R): CA 57.587 57.587 55.491 2.096 RESID 124 (R): CB 31.515 31.515 31.764 -0.249 RESID 124 (R): H 8.621 8.621 8.518 0.103 RESID 125 (I): N 125.895 125.895 121.999 3.896 RESID 125 (I): HA 4.010 4.010 4.181 -0.171 RESID 125 (I): C 177.786 177.786 176.947 0.839 RESID 125 (I): CA 63.639 63.639 61.611 2.027 RESID 125 (I): CB 38.747 38.747 38.538 0.209 RESID 125 (I): H 8.600 8.600 8.371 0.229 RESID 126 (G): N 117.324 117.324 113.897 3.427 RESID 126 (G): C 176.688 176.688 175.421 1.267 RESID 126 (G): CA 45.499 45.499 46.064 -0.565 RESID 126 (G): H 8.772 8.772 8.985 -0.213 RESID 127 (F): N 121.787 121.787 120.246 1.541 RESID 127 (F): HA 4.537 4.537 4.463 0.074 RESID 127 (F): C 174.065 174.065 176.481 -2.416 RESID 127 (F): CA 57.652 57.652 58.125 -0.473 RESID 127 (F): CB 37.185 37.185 38.465 -1.280 RESID 127 (F): H 7.972 7.972 8.723 -0.751 RESID 128 (S): N 114.842 114.842 114.790 0.052 RESID 128 (S): HA 4.238 4.238 4.398 -0.160 RESID 128 (S): CA 64.779 64.779 59.877 4.902 RESID 128 (S): CB 63.417 63.417 63.382 0.035 RESID 128 (S): H 8.256 8.256 8.355 -0.099 RESID 129 (N): N 116.238 116.238 120.837 -4.599 RESID 129 (N): HA 4.587 4.587 4.738 -0.151 RESID 129 (N): C 173.358 173.358 174.675 -1.317 RESID 129 (N): CA 53.376 53.376 53.282 0.094 RESID 129 (N): CB 38.534 38.534 39.805 -1.271 RESID 129 (N): H 8.390 8.390 7.652 0.738 RESID 130 (K): N 119.498 119.498 125.863 -6.365 RESID 130 (K): HA 3.653 3.653 3.981 -0.328 RESID 130 (K): C 177.507 177.507 176.880 0.627 RESID 130 (K): CA 58.823 58.823 58.121 0.702 RESID 130 (K): CB 33.582 33.582 31.683 1.899 RESID 130 (K): H 7.850 7.850 8.923 -1.073 RESID 131 (G): N 114.608 114.608 113.288 1.320 RESID 131 (G): C 175.721 175.721 174.383 1.338 RESID 131 (G): CA 44.498 44.498 44.641 -0.143 RESID 131 (G): H 7.986 7.986 7.780 0.206 RESID 132 (K): N 123.722 123.722 123.970 -0.248 RESID 132 (K): HA 4.585 4.585 4.229 0.356 RESID 132 (K): C 174.995 174.995 176.867 -1.872 RESID 132 (K): CA 53.241 53.241 54.251 -1.010 RESID 132 (K): CB 28.473 28.473 30.483 -2.010 RESID 132 (K): H 7.401 7.401 7.550 -0.149 RESID 133 (G): N 103.872 103.872 110.981 -7.109 RESID 133 (G): C 172.781 172.781 173.342 -0.561 RESID 133 (G): CA 45.445 45.445 46.090 -0.645 RESID 133 (G): H 7.515 7.515 8.421 -0.906 RESID 134 (H): N 113.790 113.790 114.263 -0.473 RESID 134 (H): HA 4.585 4.585 4.859 -0.274 RESID 134 (H): C 173.023 173.023 172.329 0.694 RESID 134 (H): CA 54.636 54.636 53.985 0.651 RESID 134 (H): CB 33.695 33.695 31.597 2.098 RESID 134 (H): H 7.259 7.259 7.322 -0.063 RESID 135 (D): N 120.750 120.750 118.964 1.786 RESID 135 (D): HA 4.930 4.930 4.635 0.295 RESID 135 (D): CA 53.658 53.658 52.347 1.311 RESID 135 (D): CB 42.585 42.585 41.076 1.509 RESID 135 (D): H 8.878 8.878 8.512 0.366 RESID 136 (A): N 132.148 132.148 121.837 10.311 RESID 136 (A): HA 4.930 4.930 4.530 0.400 RESID 136 (A): CA 51.840 51.840 51.630 0.210 RESID 136 (A): CB 21.141 21.141 19.837 1.304 RESID 136 (A): H 11.404 11.404 8.147 3.257 RESID 137 (I): N 119.097 119.097 122.104 -3.007 RESID 137 (I): HA 3.954 3.954 3.793 0.161 RESID 137 (I): CA 61.378 61.378 62.777 -1.399 RESID 137 (I): CB 37.922 37.922 38.123 -0.201 RESID 137 (I): H 10.832 10.832 8.407 2.425 RESID 138 (N): N 115.194 115.194 114.197 0.997 RESID 138 (N): HA 4.804 4.804 4.985 -0.181 RESID 138 (N): C 173.990 173.990 174.801 -0.811 RESID 138 (N): CA 54.788 54.788 52.211 2.577 RESID 138 (N): CB 43.631 43.631 40.635 2.996 RESID 138 (N): H 6.590 6.590 7.595 -1.005 RESID 139 (L): N 129.081 129.081 126.435 2.646 RESID 139 (L): HA 3.429 3.429 4.114 -0.685 RESID 139 (L): CA 59.002 59.002 58.036 0.966 RESID 139 (L): CB 44.490 44.490 42.384 2.106 RESID 139 (L): H 9.463 9.463 7.987 1.476 RESID 140 (E): N 117.664 117.664 120.041 -2.377 RESID 140 (E): HA 4.048 4.048 3.937 0.111 RESID 140 (E): CA 58.727 58.727 60.108 -1.381 RESID 140 (E): CB 28.818 28.818 28.951 -0.133 RESID 140 (E): H 10.083 10.083 8.247 1.836 RESID 141 (L): N 124.566 124.566 120.870 3.696 RESID 141 (L): HA 4.029 4.029 4.015 0.014 RESID 141 (L): C 177.358 177.358 178.192 -0.834 RESID 141 (L): CA 59.178 59.178 57.896 1.282 RESID 141 (L): CB 42.310 42.310 42.089 0.222 RESID 141 (L): H 9.539 9.539 8.926 0.613 RESID 142 (H): N 116.369 116.369 119.475 -3.106 RESID 142 (H): HA 4.020 4.020 4.058 -0.038 RESID 142 (H): CA 59.686 59.686 60.196 -0.510 RESID 142 (H): CB 28.870 28.870 29.909 -1.039 RESID 142 (H): H 7.484 7.484 8.096 -0.612 RESID 143 (E): N 113.398 113.398 117.100 -3.702 RESID 143 (E): HA 4.455 4.455 3.803 0.652 RESID 143 (E): CA 58.471 58.471 58.648 -0.177 RESID 143 (E): CB 28.903 28.903 29.154 -0.251 RESID 143 (E): H 9.064 9.064 8.345 0.719 RESID 144 (T): N 115.773 115.773 117.100 -1.327 RESID 144 (T): HA 3.717 3.717 4.000 -0.283 RESID 144 (T): CA 68.006 68.006 66.776 1.230 RESID 144 (T): CB 66.676 66.676 68.460 -1.784 RESID 144 (T): H 7.902 7.902 8.330 -0.428 RESID 145 (A): N 124.280 124.280 123.597 0.683 RESID 145 (A): HA 2.887 2.887 3.868 -0.981 RESID 145 (A): C 179.572 179.572 179.392 0.180 RESID 145 (A): CA 55.402 55.402 54.541 0.861 RESID 145 (A): CB 19.833 19.833 17.931 1.902 RESID 145 (A): H 7.686 7.686 8.335 -0.649 RESID 146 (H): N 113.103 113.103 116.862 -3.759 RESID 146 (H): HA 4.597 4.597 3.986 0.611 RESID 146 (H): CA 58.239 58.239 57.273 0.966 RESID 146 (H): CB 28.597 28.597 28.611 -0.014 RESID 146 (H): H 7.046 7.046 8.050 -1.004 RESID 147 (A): N 122.065 122.065 122.275 -0.210 RESID 147 (A): HA 4.623 4.623 4.102 0.521 RESID 147 (A): CA 54.435 54.435 54.755 -0.320 RESID 147 (A): CB 18.252 18.252 18.386 -0.134 RESID 147 (A): H 7.078 7.078 7.520 -0.442 RESID 148 (I): N 119.522 119.522 119.305 0.217 RESID 148 (I): HA 3.223 3.223 3.488 -0.265 RESID 148 (I): CA 65.890 65.890 65.701 0.189 RESID 148 (I): CB 37.750 37.750 37.347 0.403 RESID 148 (I): H 8.048 8.048 8.032 0.016 RESID 149 (D): N 118.490 118.490 119.762 -1.272 RESID 149 (D): HA 3.791 3.791 3.830 -0.039 RESID 149 (D): C 176.744 176.744 178.266 -1.522 RESID 149 (D): CA 56.707 56.707 57.283 -0.577 RESID 149 (D): CB 41.799 41.799 40.433 1.366 RESID 149 (D): H 8.608 8.608 8.124 0.484 RESID 150 (H): N 112.270 112.270 117.609 -5.339 RESID 150 (H): HA 4.511 4.511 4.347 0.164 RESID 150 (H): C 175.981 175.981 178.156 -2.175 RESID 150 (H): CA 58.672 58.672 58.352 0.320 RESID 150 (H): CB 30.069 30.069 30.392 -0.323 RESID 150 (H): H 7.653 7.653 7.439 0.214 RESID 151 (I): N 115.565 115.565 118.820 -3.255 RESID 151 (I): HA 3.574 3.574 3.979 -0.405 RESID 151 (I): C 176.762 176.762 177.232 -0.470 RESID 151 (I): CA 62.559 62.559 64.291 -1.732 RESID 151 (I): CB 37.993 37.993 38.547 -0.554 RESID 151 (I): H 8.705 8.705 8.217 0.488 RESID 152 (V): N 117.023 117.023 118.697 -1.674 RESID 152 (V): HA 3.839 3.839 3.912 -0.073 RESID 152 (V): C 177.153 177.153 177.072 0.081 RESID 152 (V): CA 64.449 64.449 65.505 -1.056 RESID 152 (V): CB 31.923 31.923 32.369 -0.446 RESID 152 (V): H 7.289 7.289 7.622 -0.333 RESID 153 (L): N 115.156 115.156 119.076 -3.920 RESID 153 (L): HA 4.458 4.458 4.283 0.175 RESID 153 (L): C 176.502 176.502 176.552 -0.050 RESID 153 (L): CA 53.239 53.239 55.098 -1.859 RESID 153 (L): CB 41.684 41.684 41.435 0.249 RESID 153 (L): H 7.547 7.547 7.961 -0.414 RESID 154 (N): N 114.633 114.633 114.159 0.474 RESID 154 (N): HA 4.133 4.133 4.506 -0.373 RESID 154 (N): C 174.046 174.046 174.807 -0.761 RESID 154 (N): CA 54.198 54.198 53.928 0.270 RESID 154 (N): CB 38.025 38.025 36.736 1.289 RESID 154 (N): H 7.167 7.167 7.686 -0.519 RESID 155 (D): N 114.010 114.010 115.655 -1.645 RESID 155 (D): HA 3.836 3.836 4.255 -0.419 RESID 155 (D): C 177.153 177.153 176.755 0.398 RESID 155 (D): CA 54.958 54.958 54.798 0.160 RESID 155 (D): CB 38.364 38.364 40.087 -1.723 RESID 155 (D): H 9.049 9.049 8.478 0.571 RESID 156 (I): N 123.991 123.991 121.494 2.497 RESID 156 (I): HA 4.054 4.054 3.715 0.339 RESID 156 (I): C 178.009 178.009 176.572 1.437 RESID 156 (I): CA 63.549 63.549 63.395 0.154 RESID 156 (I): CB 37.559 37.559 37.772 -0.213 RESID 156 (I): H 6.459 6.459 8.216 -1.757 RESID 157 (S): N 122.663 122.663 116.647 6.016 RESID 157 (S): HA 3.319 3.319 3.421 -0.102 RESID 157 (S): C 177.153 177.153 175.945 1.208 RESID 157 (S): CA 60.308 60.308 61.146 -0.838 RESID 157 (S): CB 60.800 60.800 61.973 -1.173 RESID 157 (S): H 9.063 9.063 7.907 1.156 RESID 158 (K): N 116.410 116.410 120.860 -4.450 RESID 158 (K): HA 4.377 4.377 4.065 0.312 RESID 158 (K): C 177.153 177.153 177.263 -0.110 RESID 158 (K): CA 55.177 55.177 57.633 -2.457 RESID 158 (K): CB 32.322 32.322 32.487 -0.165 RESID 158 (K): H 7.272 7.272 7.431 -0.159 RESID 159 (S): N 116.638 116.638 115.756 0.882 RESID 159 (S): HA 4.349 4.349 4.585 -0.236 RESID 159 (S): C 174.921 174.921 174.649 0.272 RESID 159 (S): CA 58.340 58.340 57.140 1.200 RESID 159 (S): CB 65.902 65.902 64.593 1.309 RESID 159 (S): H 7.961 7.961 7.768 0.193 RESID 160 (A): N 125.438 125.438 128.279 -2.841 RESID 160 (A): HA 4.051 4.051 4.091 -0.040 RESID 160 (A): CA 55.490 55.490 54.942 0.548 RESID 160 (A): CB 17.891 17.891 18.313 -0.422 RESID 160 (A): H 9.104 9.104 8.960 0.144 RESID 161 (Q): N 115.908 115.908 117.721 -1.813 RESID 161 (Q): HA 4.068 4.068 4.103 -0.035 RESID 161 (Q): C 178.493 178.493 178.206 0.287 RESID 161 (Q): CA 59.003 59.003 58.365 0.638 RESID 161 (Q): CB 27.982 27.982 27.970 0.012 RESID 161 (Q): H 8.868 8.868 8.688 0.180 RESID 162 (F): N 119.341 119.341 121.392 -2.051 RESID 162 (F): HA 3.822 3.822 3.743 0.079 RESID 162 (F): C 176.967 176.967 176.622 0.345 RESID 162 (F): CA 61.534 61.534 60.934 0.600 RESID 162 (F): CB 39.104 39.104 39.036 0.068 RESID 162 (F): H 7.836 7.836 7.761 0.075 RESID 163 (K): N 119.558 119.558 119.124 0.434 RESID 163 (K): HA 3.808 3.808 3.955 -0.147 RESID 163 (K): C 178.958 178.958 179.088 -0.130 RESID 163 (K): CA 60.893 60.893 59.746 1.147 RESID 163 (K): CB 31.421 31.421 32.104 -0.683 RESID 163 (K): H 8.566 8.566 7.541 1.025 RESID 164 (Q): N 116.718 116.718 117.523 -0.805 RESID 164 (Q): HA 4.040 4.040 4.060 -0.020 RESID 164 (Q): C 178.344 178.344 178.491 -0.147 RESID 164 (Q): CA 58.396 58.396 58.369 0.027 RESID 164 (Q): CB 28.451 28.451 28.195 0.256 RESID 164 (Q): H 7.521 7.521 8.113 -0.592 RESID 165 (I): N 121.324 121.324 118.912 2.412 RESID 165 (I): HA 3.343 3.343 3.751 -0.408 RESID 165 (I): C 177.730 177.730 177.538 0.192 RESID 165 (I): CA 65.350 65.350 63.838 1.512 RESID 165 (I): CB 38.083 38.083 37.960 0.123 RESID 165 (I): H 6.880 6.880 7.095 -0.215 RESID 166 (F): N 121.586 121.586 120.803 0.783 RESID 166 (F): HA 3.449 3.449 3.722 -0.273 RESID 166 (F): C 177.228 177.228 176.756 0.472 RESID 166 (F): CA 59.661 59.661 60.557 -0.896 RESID 166 (F): CB 38.731 38.731 38.949 -0.218 RESID 166 (F): H 8.541 8.541 7.970 0.571 RESID 167 (A): N 121.948 121.948 119.421 2.527 RESID 167 (A): HA 3.555 3.555 3.975 -0.420 RESID 167 (A): C 178.623 178.623 178.294 0.329 RESID 167 (A): CA 54.428 54.428 53.648 0.780 RESID 167 (A): CB 17.959 17.959 18.223 -0.264 RESID 167 (A): H 8.171 8.171 8.431 -0.260 RESID 168 (K): N 115.207 115.207 118.354 -3.147 RESID 168 (K): HA 4.202 4.202 4.043 0.159 RESID 168 (K): C 178.697 178.697 177.514 1.183 RESID 168 (K): CA 57.524 57.524 58.781 -1.256 RESID 168 (K): CB 34.032 34.032 33.023 1.008 RESID 168 (K): H 6.942 6.942 7.606 -0.664 RESID 169 (E): N 116.644 116.644 113.098 3.546 RESID 169 (E): HA 4.277 4.277 4.370 -0.093 RESID 169 (E): C 176.632 176.632 177.894 -1.262 RESID 169 (E): CA 57.501 57.501 56.295 1.206 RESID 169 (E): CB 31.061 31.061 30.550 0.511 RESID 169 (E): H 8.353 8.353 7.434 0.919 RESID 170 (G): N 105.844 105.844 110.845 -5.001 RESID 170 (G): C 172.799 172.799 175.446 -2.647 RESID 170 (G): CA 45.537 45.537 46.474 -0.937 RESID 170 (G): H 7.613 7.613 8.619 -1.006 RESID 171 (R): N 114.317 114.317 121.616 -7.299 RESID 171 (R): HA 4.273 4.273 3.964 0.309 RESID 171 (R): C 179.293 179.293 177.712 1.581 RESID 171 (R): CA 55.987 55.987 58.563 -2.576 RESID 171 (R): CB 29.044 29.044 29.553 -0.509 RESID 171 (R): H 7.376 7.376 8.199 -0.823 RESID 172 (S): N 116.379 116.379 114.348 2.031 RESID 172 (S): HA 4.238 4.238 4.307 -0.069 RESID 172 (S): C 173.506 173.506 175.983 -2.477 RESID 172 (S): CA 60.784 60.784 60.350 0.434 RESID 172 (S): CB 64.029 64.029 62.570 1.459 RESID 172 (S): H 8.010 8.010 7.917 0.093 RESID 173 (L): N 121.770 121.770 120.404 1.366 RESID 173 (L): HA 4.437 4.437 4.216 0.221 RESID 173 (L): C 177.135 177.135 177.625 -0.490 RESID 173 (L): CA 53.196 53.196 56.772 -3.576 RESID 173 (L): CB 42.945 42.945 42.859 0.086 RESID 173 (L): H 9.088 9.088 7.690 1.398 RESID 174 (G): N 107.190 107.190 104.901 2.289 RESID 174 (G): C 172.948 172.948 173.554 -0.606 RESID 174 (G): CA 44.128 44.128 44.819 -0.691 RESID 174 (G): H 7.469 7.469 8.185 -0.716 RESID 175 (N): N 118.367 118.367 123.397 -5.030 RESID 175 (N): HA 4.470 4.470 4.860 -0.390 RESID 175 (N): CA 52.746 52.746 52.202 0.544 RESID 175 (N): CB 37.257 37.257 37.151 0.106 RESID 175 (N): H 8.703 8.703 8.715 -0.012 RESID 176 (V): N 112.568 112.568 118.637 -6.069 RESID 176 (V): HA 3.465 3.465 3.936 -0.471 RESID 176 (V): C 177.265 177.265 177.020 0.245 RESID 176 (V): CA 66.565 66.565 64.606 1.959 RESID 176 (V): CB 31.630 31.630 31.389 0.241 RESID 176 (V): H 8.228 8.228 8.215 0.013 RESID 177 (N): N 117.588 117.588 118.471 -0.883 RESID 177 (N): HA 4.678 4.678 4.553 0.125 RESID 177 (N): C 173.190 173.190 176.344 -3.154 RESID 177 (N): CA 53.826 53.826 55.972 -2.146 RESID 177 (N): CB 37.790 37.790 38.855 -1.065 RESID 177 (N): H 8.642 8.642 8.069 0.573 RESID 178 (Y): N 119.568 119.568 119.618 -0.050 RESID 178 (Y): HA 4.914 4.914 4.696 0.218 RESID 178 (Y): CA 59.609 59.609 60.550 -0.941 RESID 178 (Y): CB 41.395 41.395 39.657 1.738 RESID 178 (Y): H 8.018 8.018 8.186 -0.168 RESID 179 (L): N 118.867 118.867 116.743 2.124 RESID 179 (L): HA 4.116 4.116 4.692 -0.576 RESID 179 (L): CA 57.857 57.857 56.657 1.200 RESID 179 (L): CB 41.804 41.804 41.956 -0.152 RESID 179 (L): H 8.437 8.437 8.531 -0.094 RESID 180 (G): N 93.079 93.079 105.411 -12.332 RESID 180 (G): CA 45.666 45.666 46.131 -0.465 RESID 180 (G): H 6.538 6.538 7.660 -1.122 RESID 181 (V): N 116.071 116.071 119.649 -3.578 RESID 181 (V): HA 4.071 4.071 4.033 0.038 RESID 181 (V): C 175.014 175.014 175.059 -0.045 RESID 181 (V): CA 62.661 62.661 63.554 -0.893 RESID 181 (V): CB 34.392 34.392 32.965 1.427 RESID 181 (V): H 6.878 6.878 7.654 -0.776 RESID 182 (Y): N 120.167 120.167 116.881 3.286 RESID 182 (Y): HA 5.113 5.113 4.896 0.216 RESID 182 (Y): C 173.916 173.916 173.899 0.017 RESID 182 (Y): CA 54.006 54.006 55.398 -1.392 RESID 182 (Y): CB 38.983 38.983 38.752 0.231 RESID 182 (Y): H 7.172 7.172 7.577 -0.405 RESID 183 (P): HA 3.543 3.543 4.341 -0.798 RESID 183 (P): CA 65.350 65.350 64.649 0.701 RESID 183 (P): CB 30.310 30.310 32.028 -1.718 RESID 184 (E): N 117.726 117.726 117.290 0.436 RESID 184 (E): HA 4.168 4.168 3.895 0.273 RESID 184 (E): C 180.893 180.893 178.421 2.472 RESID 184 (E): CA 59.139 59.139 59.485 -0.346 RESID 184 (E): CB 27.376 27.376 27.887 -0.511 RESID 184 (E): H 10.713 10.713 8.955 1.758 RESID 185 (E): N 120.258 120.258 119.857 0.401 RESID 185 (E): HA 4.636 4.636 4.356 0.280 RESID 185 (E): CA 57.698 57.698 58.838 -1.140 RESID 185 (E): CB 28.284 28.284 29.586 -1.302 RESID 185 (E): H 7.568 7.568 7.676 -0.108 RESID 186 (F): N 120.489 120.489 121.570 -1.081 RESID 186 (F): HA 4.425 4.425 4.369 0.056 RESID 186 (F): C 178.754 178.754 177.239 1.515 RESID 186 (F): CA 62.837 62.837 61.021 1.816 RESID 186 (F): CB 39.254 39.254 39.173 0.081 RESID 186 (F): H 8.083 8.083 7.642 0.441 RESID 187 (F): N 119.450 119.450 120.422 -0.972 RESID 187 (F): HA 3.517 3.517 3.948 -0.431 RESID 187 (F): C 175.051 175.051 176.753 -1.702 RESID 187 (F): CA 62.817 62.817 62.011 0.806 RESID 187 (F): CB 39.434 39.434 38.894 0.540 RESID 187 (F): H 9.290 9.290 9.011 0.279 RESID 188 (A): N 120.314 120.314 121.117 -0.803 RESID 188 (A): HA 3.347 3.347 3.665 -0.318 RESID 188 (A): C 178.270 178.270 179.415 -1.145 RESID 188 (A): CA 54.429 54.429 55.173 -0.744 RESID 188 (A): CB 15.422 15.422 17.939 -2.517 RESID 188 (A): H 7.053 7.053 8.209 -1.156 RESID 189 (E): N 117.628 117.628 119.739 -2.111 RESID 189 (E): HA 4.627 4.627 4.246 0.381 RESID 189 (E): C 179.311 179.311 178.847 0.464 RESID 189 (E): CA 58.192 58.192 59.531 -1.339 RESID 189 (E): CB 30.877 30.877 29.713 1.164 RESID 189 (E): H 8.455 8.455 8.470 -0.015 RESID 190 (S): N 116.773 116.773 115.531 1.242 RESID 190 (S): HA 3.719 3.719 4.187 -0.468 RESID 190 (S): C 175.377 175.377 176.408 -1.031 RESID 190 (S): CA 63.539 63.539 61.706 1.833 RESID 190 (S): CB 61.831 61.831 62.854 -1.023 RESID 190 (S): H 8.292 8.292 8.036 0.256 RESID 191 (F): N 123.881 123.881 121.968 1.913 RESID 191 (F): HA 3.490 3.490 3.934 -0.444 RESID 191 (F): C 176.871 176.871 176.625 0.246 RESID 191 (F): CA 61.614 61.614 61.333 0.281 RESID 191 (F): CB 39.331 39.331 38.755 0.576 RESID 191 (F): H 8.204 8.204 8.453 -0.249 RESID 192 (A): N 119.956 119.956 122.099 -2.143 RESID 192 (A): HA 4.044 4.044 4.077 -0.033 RESID 192 (A): C 178.902 178.902 179.428 -0.526 RESID 192 (A): CA 55.939 55.939 55.276 0.663 RESID 192 (A): CB 17.827 17.827 17.928 -0.101 RESID 192 (A): H 7.940 7.940 8.298 -0.358 RESID 193 (Y): N 116.693 116.693 118.388 -1.695 RESID 193 (Y): HA 3.742 3.742 4.149 -0.407 RESID 193 (Y): C 178.863 178.863 178.061 0.802 RESID 193 (Y): CA 61.974 61.974 62.710 -0.736 RESID 193 (Y): CB 39.254 39.254 38.252 1.002 RESID 193 (Y): H 8.768 8.768 8.369 0.399 RESID 194 (Y): N 118.118 118.118 119.589 -1.471 RESID 194 (Y): HA 3.456 3.456 4.163 -0.707 RESID 194 (Y): C 177.842 177.842 176.198 1.644 RESID 194 (Y): CA 61.927 61.927 61.313 0.614 RESID 194 (Y): CB 38.190 38.190 38.674 -0.484 RESID 194 (Y): H 8.578 8.578 8.369 0.209 RESID 195 (Y): N 110.741 110.741 114.651 -3.910 RESID 195 (Y): HA 4.285 4.285 4.379 -0.094 RESID 195 (Y): C 176.558 176.558 176.765 -0.207 RESID 195 (Y): CA 60.578 60.578 59.851 0.727 RESID 195 (Y): CB 40.563 40.563 39.664 0.899 RESID 195 (Y): H 7.407 7.407 7.846 -0.439 RESID 196 (L): N 123.204 123.204 118.911 4.293 RESID 196 (L): HA 3.936 3.936 4.149 -0.213 RESID 196 (L): C 175.572 175.572 177.118 -1.546 RESID 196 (L): CA 60.628 60.628 57.337 3.291 RESID 196 (L): CB 39.074 39.074 42.829 -3.755 RESID 196 (L): H 8.020 8.020 8.158 -0.138 RESID 197 (N): N 108.934 108.934 113.263 -4.329 RESID 197 (N): HA 4.531 4.531 5.003 -0.472 RESID 197 (N): C 174.400 174.400 174.772 -0.372 RESID 197 (N): CA 52.724 52.724 52.153 0.571 RESID 197 (N): CB 38.972 38.972 41.331 -2.359 RESID 197 (N): H 7.504 7.504 7.812 -0.308 RESID 198 (Q): N 115.806 115.806 121.061 -5.255 RESID 198 (Q): HA 4.762 4.762 4.240 0.522 RESID 198 (Q): C 177.953 177.953 177.899 0.054 RESID 198 (Q): CA 58.778 58.778 59.347 -0.569 RESID 198 (Q): CB 28.809 28.809 28.401 0.408 RESID 198 (Q): H 8.529 8.529 8.924 -0.395 RESID 199 (D): N 121.708 121.708 118.170 3.538 RESID 199 (D): HA 4.433 4.433 4.400 0.033 RESID 199 (D): C 179.572 179.572 177.994 1.578 RESID 199 (D): CA 57.520 57.520 58.120 -0.600 RESID 199 (D): CB 40.797 40.797 40.451 0.346 RESID 199 (D): H 8.224 8.224 8.786 -0.562 RESID 200 (T): N 115.219 115.219 111.546 3.673 RESID 200 (T): HA 3.934 3.934 4.307 -0.373 RESID 200 (T): CA 65.926 65.926 65.980 -0.054 RESID 200 (T): CB 69.726 69.726 68.456 1.270 RESID 200 (T): H 8.976 8.976 8.064 0.912 RESID 201 (N): N 124.674 124.674 120.761 3.913 RESID 201 (N): HA 4.007 4.007 4.702 -0.695 RESID 201 (N): C 176.632 176.632 177.303 -0.671 RESID 201 (N): CA 59.048 59.048 56.043 3.005 RESID 201 (N): CB 39.794 39.794 37.294 2.500 RESID 201 (N): H 8.195 8.195 8.519 -0.324 RESID 202 (S): N 113.621 113.621 117.625 -4.004 RESID 202 (S): HA 4.007 4.007 3.963 0.044 RESID 202 (S): C 177.153 177.153 176.356 0.797 RESID 202 (S): CA 61.671 61.671 62.341 -0.670 RESID 202 (S): CB 62.751 62.751 62.837 -0.086 RESID 202 (S): H 8.104 8.104 8.074 0.030 RESID 203 (K): N 123.785 123.785 122.565 1.220 RESID 203 (K): HA 4.076 4.076 4.093 -0.017 RESID 203 (K): C 178.754 178.754 178.352 0.402 RESID 203 (K): CA 59.060 59.060 58.652 0.408 RESID 203 (K): CB 31.962 31.962 32.104 -0.142 RESID 203 (K): H 8.168 8.168 7.830 0.338 RESID 204 (L): N 120.459 120.459 120.199 0.260 RESID 204 (L): HA 3.857 3.857 4.099 -0.242 RESID 204 (L): C 176.934 176.934 178.802 -1.868 RESID 204 (L): CA 58.546 58.546 57.117 1.429 RESID 204 (L): CB 41.573 41.573 41.184 0.389 RESID 204 (L): H 8.355 8.355 8.259 0.096 RESID 205 (K): N 117.936 117.936 121.029 -3.093 RESID 205 (K): HA 3.054 3.054 3.790 -0.736 RESID 205 (K): C 177.376 177.376 179.035 -1.659 RESID 205 (K): CA 59.609 59.609 59.263 0.346 RESID 205 (K): CB 32.115 32.115 31.726 0.389 RESID 205 (K): H 7.679 7.679 8.403 -0.724 RESID 206 (S): N 108.602 108.602 114.785 -6.183 RESID 206 (S): HA 4.119 4.119 4.214 -0.095 RESID 206 (S): C 175.683 175.683 176.567 -0.884 RESID 206 (S): CA 60.173 60.173 60.932 -0.759 RESID 206 (S): CB 63.504 63.504 62.857 0.647 RESID 206 (S): H 7.323 7.323 7.767 -0.444 RESID 207 (A): N 121.983 121.983 122.889 -0.906 RESID 207 (A): HA 4.297 4.297 4.125 0.172 RESID 207 (A): C 178.381 178.381 176.887 1.494 RESID 207 (A): CA 54.467 54.467 54.191 0.277 RESID 207 (A): CB 20.438 20.438 19.686 0.752 RESID 207 (A): H 8.249 8.249 8.350 -0.101 RESID 208 (C): N 113.484 113.484 114.885 -1.401 RESID 208 (C): HA 4.547 4.547 5.418 -0.871 RESID 208 (C): C 171.088 171.088 173.434 -2.346 RESID 208 (C): CA 55.009 55.009 55.282 -0.273 RESID 208 (C): CB 28.901 28.901 28.343 0.558 RESID 208 (C): H 8.628 8.628 8.065 0.563 RESID 209 (P): HA 4.338 4.338 4.451 -0.113 RESID 209 (P): CA 65.618 65.618 65.259 0.359 RESID 209 (P): CB 32.028 32.028 32.367 -0.339 RESID 210 (Q): N 122.597 122.597 116.857 5.740 RESID 210 (Q): HA 4.242 4.242 4.213 0.029 RESID 210 (Q): C 180.502 180.502 178.546 1.956 RESID 210 (Q): CA 59.678 59.678 58.858 0.820 RESID 210 (Q): CB 28.811 28.811 27.755 1.056 RESID 210 (Q): H 11.292 11.292 8.916 2.376 RESID 211 (T): N 125.894 125.894 118.115 7.779 RESID 211 (T): HA 3.715 3.715 4.220 -0.505 RESID 211 (T): CA 68.906 68.906 66.671 2.235 RESID 211 (T): CB 68.001 68.001 68.853 -0.852 RESID 211 (T): H 10.185 10.185 7.709 2.476 RESID 212 (Y): N 122.353 122.353 123.232 -0.879 RESID 212 (Y): HA 3.725 3.725 4.278 -0.553 RESID 212 (Y): C 177.135 177.135 177.560 -0.425 RESID 212 (Y): CA 63.414 63.414 62.506 0.908 RESID 212 (Y): CB 39.344 39.344 38.597 0.747 RESID 212 (Y): H 9.081 9.081 8.325 0.756 RESID 213 (S): N 112.623 112.623 114.311 -1.688 RESID 213 (S): HA 4.318 4.318 4.352 -0.034 RESID 213 (S): C 176.260 176.260 175.704 0.556 RESID 213 (S): CA 61.818 61.818 61.067 0.751 RESID 213 (S): CB 62.752 62.752 63.336 -0.584 RESID 213 (S): H 8.164 8.164 8.256 -0.092 RESID 214 (F): N 123.428 123.428 122.787 0.641 RESID 214 (F): HA 4.194 4.194 4.457 -0.263 RESID 214 (F): C 178.195 178.195 176.275 1.920 RESID 214 (F): CA 61.576 61.576 60.811 0.765 RESID 214 (F): CB 39.614 39.614 39.738 -0.124 RESID 214 (F): H 8.374 8.374 8.122 0.252 RESID 215 (L): N 119.958 119.958 119.759 0.199 RESID 215 (L): HA 3.683 3.683 3.590 0.093 RESID 215 (L): C 179.981 179.981 178.560 1.421 RESID 215 (L): CA 57.697 57.697 57.809 -0.112 RESID 215 (L): CB 40.784 40.784 41.216 -0.432 RESID 215 (L): H 8.444 8.444 8.519 -0.075 RESID 216 (Q): N 121.480 121.480 117.872 3.608 RESID 216 (Q): HA 3.771 3.771 3.905 -0.134 RESID 216 (Q): C 179.051 179.051 177.231 1.820 RESID 216 (Q): CA 59.225 59.225 58.575 0.650 RESID 216 (Q): CB 29.684 29.684 28.298 1.386 RESID 216 (Q): H 8.502 8.502 8.434 0.068 RESID 217 (N): N 116.472 116.472 117.708 -1.236 RESID 217 (N): HA 4.327 4.327 4.619 -0.292 RESID 217 (N): C 177.562 177.562 177.743 -0.181 RESID 217 (N): CA 55.639 55.639 54.854 0.785 RESID 217 (N): CB 38.444 38.444 38.451 -0.007 RESID 217 (N): H 8.044 8.044 7.402 0.642 RESID 218 (L): N 121.399 121.399 120.640 0.759 RESID 218 (L): HA 3.842 3.842 4.076 -0.234 RESID 218 (L): C 177.414 177.414 177.805 -0.391 RESID 218 (L): CA 56.948 56.948 57.143 -0.195 RESID 218 (L): CB 42.894 42.894 41.974 0.920 RESID 218 (L): H 7.589 7.589 7.697 -0.108 RESID 219 (A): N 117.806 117.806 118.478 -0.672 RESID 219 (A): HA 3.891 3.891 4.456 -0.565 RESID 219 (A): C 176.409 176.409 176.605 -0.196 RESID 219 (A): CA 52.398 52.398 51.622 0.776 RESID 219 (A): CB 18.638 18.638 18.622 0.016 RESID 219 (A): H 6.789 6.789 7.732 -0.943 N HA C CA CB H RESID 30 (T): -2.232 -0.155 0.011 -2.422 0.413 0.575 RESID 31 (I): 2.669 -0.236 -0.196 2.116 1.129 0.338 RESID 32 (Q): -0.590 -0.112 0.044 -0.150 0.035 0.117 RESID 33 (Q): -0.110 0.187 -0.037 -0.281 -0.394 0.078 RESID 34 (N): 2.050 -0.140 0.651 0.236 -1.033 0.347 RESID 35 (K): 0.587 -0.196 0.616 0.689 -0.827 0.298 RESID 36 (D): 4.530 -0.218 2.085 1.222 -1.113 -0.067 RESID 37 (T): 5.155 -0.512 0.589 1.557 -1.387 0.813 RESID 38 (L): -2.821 0.041 0.809 0.259 0.086 0.086 RESID 39 (S): 3.263 0.340 -0.027 0.709 -0.397 0.141 RESID 40 (Q): 1.596 0.170 -1.361 -1.243 -0.031 -0.200 RESID 41 (I): 7.539 -0.152 -0.425 1.964 1.093 -0.080 RESID 42 (V): -2.369 -0.183 0.566 1.093 -1.325 0.213 RESID 43 (V): 5.476 -0.234 1.277 0.382 -1.684 0.278 RESID 44 (F): 0.517 -0.610 -1.350 1.382 -1.053 0.211 RESID 45 (P): ----- -0.021 ----- 0.036 -0.526 ----- RESID 46 (T): 2.755 -0.275 -0.218 0.215 0.180 0.231 RESID 47 (G): 0.233 ----- -1.965 0.644 ----- 0.226 RESID 48 (N): ----- 0.060 ----- 0.779 0.688 ----- RESID 49 (Y): 1.155 0.149 -2.933 -0.384 0.276 0.067 RESID 50 (D): -4.088 -0.103 -1.478 -0.895 -0.119 -0.097 RESID 51 (K): 3.734 0.143 -0.277 0.335 0.332 0.088 RESID 52 (N): -0.480 -0.235 0.606 0.979 -0.453 0.147 RESID 53 (E): 1.145 0.195 0.202 -1.791 -0.842 -0.467 RESID 54 (A): -0.476 -0.001 -0.582 0.195 0.215 0.110 RESID 55 (N): -3.053 -0.003 0.181 -0.193 -0.539 0.187 RESID 56 (A): 1.662 0.166 0.760 0.199 -0.768 -0.021 RESID 57 (M): -0.879 0.064 -0.301 -0.502 1.898 -0.646 RESID 58 (V): 0.497 -0.256 -0.709 0.989 -0.095 -0.487 RESID 59 (N): -1.729 -0.273 1.033 -0.371 -1.016 -0.270 RESID 60 (R): 0.567 -0.316 1.707 2.301 0.916 -0.483 RESID 61 (L): 0.510 -0.422 0.278 1.130 0.384 0.000 RESID 62 (A): -2.621 -0.344 -3.101 -0.302 -1.883 -0.141 RESID 63 (N): -1.305 -0.040 1.798 -0.210 1.828 -1.042 RESID 64 (I): 1.423 -1.701 -1.732 1.813 -2.025 -0.069 RESID 65 (D): ----- -0.437 ----- 2.465 -1.462 -2.639 RESID 66 (G): 5.060 ----- -0.070 2.178 ----- 0.528 RESID 67 (K): -2.267 0.040 2.522 0.278 -0.491 0.440 RESID 68 (Y): 2.638 -0.336 1.571 0.682 0.152 -0.380 RESID 69 (L): -5.709 0.273 -0.214 -0.104 0.174 -0.059 RESID 70 (N): -0.222 0.049 0.600 -0.521 -0.594 0.431 RESID 71 (A): -1.102 0.082 0.651 0.226 0.858 -0.424 RESID 72 (L): 1.538 -0.164 -0.377 0.977 -0.955 -0.100 RESID 73 (K): -0.357 0.150 1.132 -0.064 -0.094 -0.249 RESID 74 (Q): 3.001 -0.261 -0.278 1.306 0.072 0.278 RESID 75 (N): -2.219 -0.174 -1.198 0.417 0.890 -0.210 RESID 76 (N): 0.218 0.038 -0.750 0.520 -0.448 0.127 RESID 77 (L): -1.393 0.010 -0.668 -0.067 1.127 -0.165 RESID 78 (K): -2.975 0.655 ----- -1.801 0.233 -0.004 RESID 79 (I): -1.174 -0.367 -0.599 1.591 3.155 -0.654 RESID 80 (K): -1.280 -0.055 -0.384 0.664 0.688 -0.458 RESID 81 (L): -2.352 0.105 0.271 -1.851 -1.039 -0.340 RESID 82 (L): -5.022 0.006 1.897 -0.949 -2.592 -0.093 RESID 83 (S): -0.500 0.009 0.594 0.263 0.381 0.403 RESID 84 (G): 3.790 ----- -1.540 0.669 ----- -0.463 RESID 85 (K): -3.336 -0.573 3.051 0.795 0.969 -0.218 RESID 86 (L): 3.023 -0.804 -1.153 1.413 -0.264 0.597 RESID 87 (T): -14.176 -0.695 -2.506 -3.067 -0.749 -2.366 RESID 88 (D): -3.390 0.055 1.073 -0.516 -0.086 -1.479 RESID 89 (E): -0.994 -0.130 0.518 -0.983 0.474 -0.519 RESID 90 (K): -0.525 -0.112 0.337 0.336 -0.267 -0.051 RESID 91 (E): -3.740 -0.008 -2.281 -0.130 -1.031 1.406 RESID 92 (Y): -1.481 0.232 -0.618 0.118 0.972 -0.134 RESID 93 (A): 0.603 0.021 1.861 0.661 -0.729 -0.100 RESID 94 (Y): 1.198 -0.178 -0.214 0.995 -1.591 0.043 RESID 95 (L): 2.768 -0.526 0.007 0.516 -1.547 -0.482 RESID 96 (K): 0.419 0.097 1.342 -1.168 -0.046 -0.298 RESID 97 (G): 10.376 ----- -0.831 1.616 ----- 1.313 RESID 98 (V): 4.609 -0.062 -0.758 -0.058 -0.685 0.754 RESID 99 (V): 4.747 -0.320 -0.500 1.589 0.080 0.461 RESID 100 (P): ----- -0.486 ----- 0.273 -0.759 ----- RESID 101 (K): 1.703 0.126 0.013 -0.453 -0.523 -0.074 RESID 102 (G): 1.923 ----- 0.091 0.030 ----- 0.495 RESID 103 (W): 0.209 -0.167 0.586 1.120 -1.587 0.525 RESID 104 (E): 5.105 -0.166 0.634 2.026 -2.073 1.370 RESID 105 (G): ----- ----- ----- 0.407 ----- ----- RESID 106 (T): -5.494 -0.251 0.227 1.872 1.625 -0.071 RESID 107 (G): -0.466 ----- -1.173 -0.240 ----- 0.024 RESID 108 (K): -0.925 0.340 0.233 -1.255 2.400 0.068 RESID 109 (T): -3.215 0.021 0.630 -0.316 0.788 0.673 RESID 110 (W): -2.042 -0.287 -1.039 0.859 0.675 0.103 RESID 111 (D): -4.818 -0.091 ----- -0.607 0.069 -0.057 RESID 112 (D): -1.749 -0.268 0.674 1.577 1.250 0.338 RESID 113 (V): 4.716 -0.020 1.219 0.764 -1.376 0.158 RESID 114 (P): ----- 0.004 ----- 0.650 -0.599 ----- RESID 115 (G): -0.135 ----- ----- 0.933 ----- -0.554 RESID 116 (L): 4.465 -0.671 ----- 2.062 1.361 -0.140 RESID 117 (G): 5.463 ----- ----- 0.089 ----- 0.009 RESID 118 (G): -1.029 ----- ----- 0.235 ----- -1.534 RESID 119 (S): 4.263 ----- ----- 1.131 0.145 0.159 RESID 120 (T): 0.366 -0.222 ----- -0.754 -0.658 0.216 RESID 121 (V): 5.795 -0.057 ----- 1.712 0.328 -0.198 RESID 122 (A): 1.865 -0.002 ----- 0.766 -0.704 0.172 RESID 123 (L): -2.967 -0.003 -0.635 -0.375 1.101 -0.464 RESID 124 (R): -0.083 -0.581 -1.226 2.096 -0.249 0.103 RESID 125 (I): 3.896 -0.171 0.839 2.027 0.209 0.229 RESID 126 (G): 3.427 ----- 1.267 -0.565 ----- -0.213 RESID 127 (F): 1.541 0.074 -2.416 -0.473 -1.280 -0.751 RESID 128 (S): 0.052 -0.160 ----- 4.902 0.035 -0.099 RESID 129 (N): -4.599 -0.151 -1.317 0.094 -1.271 0.738 RESID 130 (K): -6.365 -0.328 0.627 0.702 1.899 -1.073 RESID 131 (G): 1.320 ----- 1.338 -0.143 ----- 0.206 RESID 132 (K): -0.248 0.356 -1.872 -1.010 -2.010 -0.149 RESID 133 (G): -7.109 ----- -0.561 -0.645 ----- -0.906 RESID 134 (H): -0.473 -0.274 0.694 0.651 2.098 -0.063 RESID 135 (D): 1.786 0.295 ----- 1.311 1.509 0.366 RESID 136 (A): 10.311 0.400 ----- 0.210 1.304 3.257 RESID 137 (I): -3.007 0.161 ----- -1.399 -0.201 2.425 RESID 138 (N): 0.997 -0.181 -0.811 2.577 2.996 -1.005 RESID 139 (L): 2.646 -0.685 ----- 0.966 2.106 1.476 RESID 140 (E): -2.377 0.111 ----- -1.381 -0.133 1.836 RESID 141 (L): 3.696 0.014 -0.834 1.282 0.222 0.613 RESID 142 (H): -3.106 -0.038 ----- -0.510 -1.039 -0.612 RESID 143 (E): -3.702 0.652 ----- -0.177 -0.251 0.719 RESID 144 (T): -1.327 -0.283 ----- 1.230 -1.784 -0.428 RESID 145 (A): 0.683 -0.981 0.180 0.861 1.902 -0.649 RESID 146 (H): -3.759 0.611 ----- 0.966 -0.014 -1.004 RESID 147 (A): -0.210 0.521 ----- -0.320 -0.134 -0.442 RESID 148 (I): 0.217 -0.265 ----- 0.189 0.403 0.016 RESID 149 (D): -1.272 -0.039 -1.522 -0.577 1.366 0.484 RESID 150 (H): -5.339 0.164 -2.175 0.320 -0.323 0.214 RESID 151 (I): -3.255 -0.405 -0.470 -1.732 -0.554 0.488 RESID 152 (V): -1.674 -0.073 0.081 -1.056 -0.446 -0.333 RESID 153 (L): -3.920 0.175 -0.050 -1.859 0.249 -0.414 RESID 154 (N): 0.474 -0.373 -0.761 0.270 1.289 -0.519 RESID 155 (D): -1.645 -0.419 0.398 0.160 -1.723 0.571 RESID 156 (I): 2.497 0.339 1.437 0.154 -0.213 -1.757 RESID 157 (S): 6.016 -0.102 1.208 -0.838 -1.173 1.156 RESID 158 (K): -4.450 0.312 -0.110 -2.457 -0.165 -0.159 RESID 159 (S): 0.882 -0.236 0.272 1.200 1.309 0.193 RESID 160 (A): -2.841 -0.040 ----- 0.548 -0.422 0.144 RESID 161 (Q): -1.813 -0.035 0.287 0.638 0.012 0.180 RESID 162 (F): -2.051 0.079 0.345 0.600 0.068 0.075 RESID 163 (K): 0.434 -0.147 -0.130 1.147 -0.683 1.025 RESID 164 (Q): -0.805 -0.020 -0.147 0.027 0.256 -0.592 RESID 165 (I): 2.412 -0.408 0.192 1.512 0.123 -0.215 RESID 166 (F): 0.783 -0.273 0.472 -0.896 -0.218 0.571 RESID 167 (A): 2.527 -0.420 0.329 0.780 -0.264 -0.260 RESID 168 (K): -3.147 0.159 1.183 -1.256 1.008 -0.664 RESID 169 (E): 3.546 -0.093 -1.262 1.206 0.511 0.919 RESID 170 (G): -5.001 ----- -2.647 -0.937 ----- -1.006 RESID 171 (R): -7.299 0.309 1.581 -2.576 -0.509 -0.823 RESID 172 (S): 2.031 -0.069 -2.477 0.434 1.459 0.093 RESID 173 (L): 1.366 0.221 -0.490 -3.576 0.086 1.398 RESID 174 (G): 2.289 ----- -0.606 -0.691 ----- -0.716 RESID 175 (N): -5.030 -0.390 ----- 0.544 0.106 -0.012 RESID 176 (V): -6.069 -0.471 0.245 1.959 0.241 0.013 RESID 177 (N): -0.883 0.125 -3.154 -2.146 -1.065 0.573 RESID 178 (Y): -0.050 0.218 ----- -0.941 1.738 -0.168 RESID 179 (L): 2.124 -0.576 ----- 1.200 -0.152 -0.094 RESID 180 (G): -12.332 ----- ----- -0.465 ----- -1.122 RESID 181 (V): -3.578 0.038 -0.045 -0.893 1.427 -0.776 RESID 182 (Y): 3.286 0.216 0.017 -1.392 0.231 -0.405 RESID 183 (P): ----- -0.798 ----- 0.701 -1.718 ----- RESID 184 (E): 0.436 0.273 2.472 -0.346 -0.511 1.758 RESID 185 (E): 0.401 0.280 ----- -1.140 -1.302 -0.108 RESID 186 (F): -1.081 0.056 1.515 1.816 0.081 0.441 RESID 187 (F): -0.972 -0.431 -1.702 0.806 0.540 0.279 RESID 188 (A): -0.803 -0.318 -1.145 -0.744 -2.517 -1.156 RESID 189 (E): -2.111 0.381 0.464 -1.339 1.164 -0.015 RESID 190 (S): 1.242 -0.468 -1.031 1.833 -1.023 0.256 RESID 191 (F): 1.913 -0.444 0.246 0.281 0.576 -0.249 RESID 192 (A): -2.143 -0.033 -0.526 0.663 -0.101 -0.358 RESID 193 (Y): -1.695 -0.407 0.802 -0.736 1.002 0.399 RESID 194 (Y): -1.471 -0.707 1.644 0.614 -0.484 0.209 RESID 195 (Y): -3.910 -0.094 -0.207 0.727 0.899 -0.439 RESID 196 (L): 4.293 -0.213 -1.546 3.291 -3.755 -0.138 RESID 197 (N): -4.329 -0.472 -0.372 0.571 -2.359 -0.308 RESID 198 (Q): -5.255 0.522 0.054 -0.569 0.408 -0.395 RESID 199 (D): 3.538 0.033 1.578 -0.600 0.346 -0.562 RESID 200 (T): 3.673 -0.373 ----- -0.054 1.270 0.912 RESID 201 (N): 3.913 -0.695 -0.671 3.005 2.500 -0.324 RESID 202 (S): -4.004 0.044 0.797 -0.670 -0.086 0.030 RESID 203 (K): 1.220 -0.017 0.402 0.408 -0.142 0.338 RESID 204 (L): 0.260 -0.242 -1.868 1.429 0.389 0.096 RESID 205 (K): -3.093 -0.736 -1.659 0.346 0.389 -0.724 RESID 206 (S): -6.183 -0.095 -0.884 -0.759 0.647 -0.444 RESID 207 (A): -0.906 0.172 1.494 0.277 0.752 -0.101 RESID 208 (C): -1.401 -0.871 -2.346 -0.273 0.558 0.563 RESID 209 (P): ----- -0.113 ----- 0.359 -0.339 ----- RESID 210 (Q): 5.740 0.029 1.956 0.820 1.056 2.376 RESID 211 (T): 7.779 -0.505 ----- 2.235 -0.852 2.476 RESID 212 (Y): -0.879 -0.553 -0.425 0.908 0.747 0.756 RESID 213 (S): -1.688 -0.034 0.556 0.751 -0.584 -0.092 RESID 214 (F): 0.641 -0.263 1.920 0.765 -0.124 0.252 RESID 215 (L): 0.199 0.093 1.421 -0.112 -0.432 -0.075 RESID 216 (Q): 3.608 -0.134 1.820 0.650 1.386 0.068 RESID 217 (N): -1.236 -0.292 -0.181 0.785 -0.007 0.642 RESID 218 (L): 0.759 -0.234 -0.391 -0.195 0.920 -0.108 RESID 219 (A): -0.672 -0.565 -0.196 0.776 0.016 -0.943 DATA CS_STAT_INFO N RMS: 3.484 ppm Count: 183 Average Difference: 0.117 +/- 3.491 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 205 Average Difference: 0.108 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 153 Average Difference: 0.051 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 191 Average Difference: -0.276 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 175 Average Difference: 0.010 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.737 ppm Count: 184 Average Difference: -0.027 +/- 0.738 ppm