For BMRB entry 19775: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 116.328 2.536 RESID 219 (T): HA 5.281 5.281 5.296 -0.015 RESID 219 (T): CA 58.257 58.257 61.187 -2.930 RESID 219 (T): CB 68.621 68.621 71.116 -2.495 RESID 219 (T): H 8.401 8.401 8.355 0.046 RESID 220 (W): N 127.537 127.537 124.592 2.945 RESID 220 (W): CB 30.305 30.305 30.575 -0.270 RESID 220 (W): H 9.110 9.110 8.401 0.709 RESID 221 (S): N 122.817 122.817 113.852 8.965 RESID 221 (S): HA 4.918 4.918 5.030 -0.112 RESID 221 (S): CA 52.565 52.565 57.829 -5.264 RESID 221 (S): CB 61.639 61.639 64.196 -2.557 RESID 221 (S): H 7.608 7.608 8.519 -0.911 RESID 222 (G): N 110.307 110.307 108.753 1.554 RESID 222 (G): CA 42.022 42.022 43.940 -1.918 RESID 222 (G): H 5.867 5.867 7.878 -2.011 RESID 223 (Q): N 120.227 120.227 117.443 2.784 RESID 223 (Q): HA 4.436 4.436 3.872 0.564 RESID 223 (Q): CA 51.100 51.100 55.527 -4.427 RESID 223 (Q): CB 27.570 27.570 28.677 -1.107 RESID 223 (Q): H 8.123 8.123 7.159 0.964 RESID 224 (L): N 125.745 125.745 122.175 3.570 RESID 224 (L): HA 4.467 4.467 4.578 -0.111 RESID 224 (L): CA 50.060 50.060 51.830 -1.770 RESID 224 (L): CB 36.893 36.893 41.406 -4.513 RESID 224 (L): H 8.683 8.683 8.469 0.214 RESID 225 (P): HA 4.277 4.277 4.420 -0.143 RESID 225 (P): CA 59.348 59.348 62.363 -3.015 RESID 225 (P): CB 31.332 31.332 31.651 -0.319 RESID 226 (P): HA 4.212 4.212 4.415 -0.203 RESID 226 (P): CA 59.552 59.552 63.328 -3.776 RESID 226 (P): CB 28.575 28.575 32.277 -3.702 RESID 227 (R): N 122.257 122.257 115.752 6.505 RESID 227 (R): HA 4.026 4.026 4.693 -0.667 RESID 227 (R): CA 51.800 51.800 55.221 -3.421 RESID 227 (R): CB 27.425 27.425 29.854 -2.429 RESID 227 (R): H 8.242 8.242 7.830 0.412 RESID 228 (N): N 122.350 122.350 117.812 4.538 RESID 228 (N): CB 36.230 36.230 39.365 -3.135 RESID 228 (N): H 8.118 8.118 7.532 0.586 RESID 229 (Y): N 121.595 121.595 115.606 5.989 RESID 229 (Y): CB 36.457 36.457 38.223 -1.766 RESID 229 (Y): H 7.980 7.980 7.482 0.498 RESID 230 (K): N 124.331 124.331 120.333 3.998 RESID 230 (K): H 8.493 8.493 8.572 -0.079 RESID 231 (N): CB 35.391 35.391 37.216 -1.825 RESID 232 (P): HA 3.959 3.959 4.261 -0.302 RESID 232 (P): CA 60.032 60.032 64.771 -4.739 RESID 233 (I): N 121.736 121.736 111.249 10.487 RESID 233 (I): HA 3.975 3.975 4.266 -0.291 RESID 233 (I): CA 56.870 56.870 59.074 -2.204 RESID 233 (I): CB 36.395 36.395 39.762 -3.367 RESID 233 (I): H 7.109 7.109 7.348 -0.239 RESID 234 (Y): N 127.901 127.901 117.456 10.445 RESID 234 (Y): HA 5.062 5.062 5.114 -0.052 RESID 234 (Y): CA 55.705 55.705 57.281 -1.576 RESID 234 (Y): CB 37.805 37.805 41.357 -3.552 RESID 234 (Y): H 9.341 9.341 8.649 0.692 RESID 235 (S): N 111.601 111.601 114.876 -3.275 RESID 235 (S): H 8.721 8.721 8.668 0.053 RESID 236 (C): N 124.914 124.914 120.941 3.973 RESID 236 (C): HA 4.154 4.154 4.685 -0.531 RESID 236 (C): CA 59.700 59.700 57.266 2.434 RESID 236 (C): CB 24.610 24.610 29.895 -5.285 RESID 236 (C): H 8.971 8.971 7.304 1.667 RESID 237 (K): N 122.800 122.800 121.005 1.795 RESID 237 (K): HA 4.304 4.304 3.826 0.478 RESID 237 (K): CA 51.609 51.609 57.119 -5.510 RESID 237 (K): H 8.362 8.362 8.300 0.062 RESID 238 (V): N 121.559 121.559 117.410 4.149 RESID 238 (V): HA 5.234 5.234 4.406 0.828 RESID 238 (V): CB 33.107 33.107 35.641 -2.534 RESID 238 (V): H 8.880 8.880 7.624 1.256 RESID 239 (F): N 127.003 127.003 128.069 -1.066 RESID 239 (F): H 7.406 7.406 8.264 -0.858 RESID 240 (L): N 128.555 128.555 127.270 1.285 RESID 240 (L): HA 5.143 5.143 5.316 -0.173 RESID 240 (L): CA 49.556 49.556 53.651 -4.095 RESID 240 (L): CB 41.336 41.336 46.856 -5.520 RESID 240 (L): H 8.131 8.131 7.719 0.412 RESID 241 (G): N 108.779 108.779 109.167 -0.388 RESID 241 (G): CA 41.260 41.260 44.871 -3.611 RESID 241 (G): H 9.078 9.078 8.124 0.954 RESID 242 (G): N 112.950 112.950 107.714 5.236 RESID 242 (G): CA 43.174 43.174 45.478 -2.304 RESID 242 (G): H 8.119 8.119 7.743 0.376 RESID 243 (V): N 114.959 114.959 115.688 -0.729 RESID 243 (V): HA 3.950 3.950 4.179 -0.229 RESID 243 (V): CA 56.800 56.800 58.048 -1.248 RESID 243 (V): CB 28.034 28.034 31.010 -2.976 RESID 243 (V): H 7.480 7.480 7.011 0.469 RESID 244 (P): HA 3.801 3.801 4.581 -0.780 RESID 244 (P): CA 60.448 60.448 63.509 -3.061 RESID 245 (W): N 122.449 122.449 114.860 7.589 RESID 245 (W): HA 4.232 4.232 4.864 -0.632 RESID 245 (W): CA 55.336 55.336 54.243 1.093 RESID 245 (W): CB 25.386 25.386 29.235 -3.849 RESID 245 (W): H 7.847 7.847 6.873 0.974 RESID 246 (D): N 116.494 116.494 123.003 -6.509 RESID 246 (D): HA 4.313 4.313 4.705 -0.392 RESID 246 (D): CA 49.500 49.500 54.728 -5.228 RESID 246 (D): CB 35.471 35.471 41.259 -5.788 RESID 246 (D): H 7.953 7.953 7.187 0.766 RESID 247 (I): N 122.767 122.767 121.573 1.194 RESID 247 (I): HA 4.058 4.058 4.033 0.025 RESID 247 (I): CA 56.600 56.600 62.211 -5.611 RESID 247 (I): CB 36.332 36.332 36.866 -0.534 RESID 247 (I): H 7.077 7.077 8.207 -1.130 RESID 248 (T): N 112.724 112.724 108.540 4.184 RESID 248 (T): H 7.198 7.198 7.474 -0.276 RESID 249 (E): N 122.618 122.618 126.627 -4.009 RESID 249 (E): HA 3.882 3.882 3.957 -0.075 RESID 249 (E): CA 58.000 58.000 58.393 -0.393 RESID 249 (E): CB 27.030 27.030 28.746 -1.716 RESID 249 (E): H 9.308 9.308 8.616 0.692 RESID 250 (A): N 120.000 120.000 120.173 -0.173 RESID 250 (A): HA 4.008 4.008 4.219 -0.211 RESID 250 (A): CA 52.000 52.000 53.574 -1.574 RESID 250 (A): CB 15.057 15.057 18.361 -3.304 RESID 250 (A): H 8.484 8.484 8.115 0.369 RESID 251 (G): N 107.042 107.042 107.575 -0.533 RESID 251 (G): CA 44.257 44.257 46.920 -2.663 RESID 251 (G): H 7.841 7.841 7.896 -0.055 RESID 252 (L): N 124.962 124.962 120.921 4.041 RESID 252 (L): HA 3.997 3.997 3.621 0.376 RESID 252 (L): CA 55.660 55.660 56.549 -0.889 RESID 252 (L): CB 39.869 39.869 41.416 -1.547 RESID 252 (L): H 8.097 8.097 7.080 1.017 RESID 253 (V): N 121.233 121.233 118.947 2.286 RESID 253 (V): HA 3.403 3.403 3.607 -0.204 RESID 253 (V): CA 64.418 64.418 66.617 -2.199 RESID 253 (V): CB 28.637 28.637 31.565 -2.928 RESID 253 (V): H 8.739 8.739 7.547 1.192 RESID 254 (N): N 116.255 116.255 118.341 -2.086 RESID 254 (N): HA 4.215 4.215 4.677 -0.462 RESID 254 (N): CA 53.200 53.200 55.555 -2.355 RESID 254 (N): CB 35.334 35.334 38.068 -2.734 RESID 254 (N): H 8.414 8.414 8.155 0.259 RESID 255 (T): N 115.375 115.375 112.964 2.411 RESID 255 (T): HA 3.776 3.776 4.416 -0.640 RESID 255 (T): CA 63.571 63.571 64.874 -1.303 RESID 255 (T): CB 66.152 66.152 69.334 -3.182 RESID 255 (T): H 7.546 7.546 7.498 0.048 RESID 256 (F): N 115.027 115.027 119.633 -4.606 RESID 256 (F): CB 37.505 37.505 39.354 -1.849 RESID 256 (F): H 7.652 7.652 7.728 -0.076 RESID 257 (R): N 121.388 121.388 122.569 -1.181 RESID 257 (R): HA 4.641 4.641 4.375 0.266 RESID 257 (R): CB 25.500 25.500 29.707 -4.207 RESID 257 (R): H 8.636 8.636 8.265 0.371 RESID 258 (V): N 116.444 116.444 120.368 -3.924 RESID 258 (V): HA 3.741 3.741 3.671 0.070 RESID 258 (V): CA 60.412 60.412 65.397 -4.985 RESID 258 (V): CB 27.681 27.681 31.206 -3.525 RESID 258 (V): H 6.779 6.779 7.947 -1.168 RESID 259 (F): N 119.712 119.712 116.565 3.147 RESID 259 (F): HA 4.460 4.460 4.597 -0.137 RESID 259 (F): CB 35.648 35.648 39.723 -4.075 RESID 259 (F): H 7.583 7.583 7.584 -0.001 RESID 260 (G): N 110.209 110.209 106.048 4.161 RESID 260 (G): CA 41.405 41.405 44.546 -3.141 RESID 260 (G): H 7.589 7.589 7.373 0.216 RESID 261 (S): N 113.085 113.085 115.942 -2.857 RESID 261 (S): HA 4.257 4.257 4.375 -0.118 RESID 261 (S): CA 57.130 57.130 59.560 -2.430 RESID 261 (S): CB 60.391 60.391 63.741 -3.350 RESID 261 (S): H 8.002 8.002 8.608 -0.606 RESID 262 (L): N 124.036 124.036 125.683 -1.647 RESID 262 (L): CB 41.152 41.152 46.052 -4.900 RESID 262 (L): H 8.232 8.232 8.283 -0.051 RESID 263 (S): N 114.139 114.139 117.153 -3.014 RESID 263 (S): HA 4.404 4.404 4.983 -0.579 RESID 263 (S): CA 54.057 54.057 57.849 -3.792 RESID 263 (S): CB 62.986 62.986 66.725 -3.739 RESID 263 (S): H 8.018 8.018 8.363 -0.345 RESID 264 (V): N 120.516 120.516 120.855 -0.339 RESID 264 (V): HA 4.607 4.607 4.529 0.078 RESID 264 (V): CB 31.290 31.290 35.770 -4.480 RESID 264 (V): H 8.483 8.483 8.585 -0.102 RESID 265 (E): N 124.416 124.416 126.430 -2.014 RESID 265 (E): HA 4.359 4.359 4.833 -0.474 RESID 265 (E): CA 51.600 51.600 55.587 -3.987 RESID 265 (E): CB 31.000 31.000 33.608 -2.608 RESID 265 (E): H 8.766 8.766 8.359 0.407 RESID 268 (G): N 111.903 111.903 111.585 0.318 RESID 268 (G): H 8.817 8.817 8.601 0.216 RESID 269 (K): N 125.582 125.582 118.818 6.764 RESID 269 (K): HA 3.926 3.926 3.896 0.030 RESID 269 (K): CA 55.757 55.757 56.995 -1.238 RESID 269 (K): H 7.822 7.822 7.972 -0.150 RESID 270 (D): N 116.649 116.649 118.118 -1.469 RESID 270 (D): HA 4.444 4.444 4.704 -0.260 RESID 270 (D): CA 50.535 50.535 53.215 -2.680 RESID 270 (D): CB 37.500 37.500 40.805 -3.305 RESID 270 (D): H 8.057 8.057 7.674 0.383 RESID 271 (G): N 109.457 109.457 108.288 1.169 RESID 271 (G): CA 43.301 43.301 44.639 -1.338 RESID 271 (G): H 7.676 7.676 7.722 -0.046 RESID 272 (K): N 125.251 125.251 118.640 6.611 RESID 272 (K): HA 3.957 3.957 4.219 -0.262 RESID 272 (K): CA 54.500 54.500 56.557 -2.057 RESID 272 (K): CB 30.225 30.225 32.378 -2.153 RESID 272 (K): H 8.541 8.541 8.250 0.291 RESID 273 (H): N 117.100 117.100 113.261 3.839 RESID 273 (H): HA 5.104 5.104 4.941 0.163 RESID 273 (H): CA 50.422 50.422 53.683 -3.261 RESID 273 (H): CB 27.157 27.157 28.866 -1.709 RESID 273 (H): H 8.300 8.300 7.381 0.919 RESID 274 (P): CB 29.097 29.097 32.720 -3.623 RESID 275 (R): N 119.291 119.291 117.087 2.204 RESID 275 (R): HA 4.483 4.483 4.625 -0.142 RESID 275 (R): CB 28.772 28.772 28.770 0.001 RESID 275 (R): H 8.462 8.462 7.714 0.748 RESID 276 (C): N 118.200 118.200 120.191 -1.991 RESID 276 (C): CB 26.419 26.419 27.709 -1.290 RESID 276 (C): H 7.761 7.761 8.382 -0.621 RESID 277 (P): HA 4.109 4.109 4.713 -0.604 RESID 277 (P): CA 60.725 60.725 61.646 -0.921 RESID 279 (K): N 118.721 118.721 117.826 0.895 RESID 279 (K): CB 30.831 30.831 32.544 -1.713 RESID 279 (K): H 7.631 7.631 8.483 -0.852 RESID 280 (G): N 107.027 107.027 104.022 3.005 RESID 280 (G): H 7.666 7.666 7.966 -0.300 RESID 281 (Y): N 116.436 116.436 118.458 -2.022 RESID 281 (Y): HA 5.322 5.322 5.020 0.302 RESID 281 (Y): CA 52.118 52.118 56.573 -4.455 RESID 281 (Y): CB 38.957 38.957 42.130 -3.173 RESID 281 (Y): H 6.933 6.933 7.409 -0.476 RESID 282 (V): N 113.158 113.158 118.470 -5.312 RESID 282 (V): CB 32.278 32.278 36.195 -3.917 RESID 282 (V): H 8.070 8.070 8.223 -0.153 RESID 283 (Y): N 117.748 117.748 120.735 -2.987 RESID 283 (Y): CB 38.000 38.000 40.867 -2.867 RESID 283 (Y): H 8.730 8.730 7.724 1.006 RESID 284 (L): N 120.239 120.239 121.384 -1.145 RESID 284 (L): CB 39.032 39.032 45.284 -6.252 RESID 284 (L): H 8.609 8.609 8.482 0.127 RESID 285 (V): N 122.272 122.272 116.739 5.533 RESID 285 (V): HA 3.995 3.995 4.323 -0.328 RESID 285 (V): CA 58.300 58.300 60.901 -2.601 RESID 285 (V): CB 28.109 28.109 33.888 -5.779 RESID 285 (V): H 8.476 8.476 8.173 0.303 RESID 286 (F): N 128.522 128.522 120.613 7.909 RESID 286 (F): CB 36.752 36.752 39.724 -2.972 RESID 286 (F): H 8.632 8.632 7.396 1.236 RESID 287 (E): N 120.283 120.283 120.899 -0.616 RESID 287 (E): HA 3.922 3.922 4.225 -0.303 RESID 287 (E): CA 56.105 56.105 56.785 -0.680 RESID 287 (E): CB 27.479 27.479 29.777 -2.299 RESID 287 (E): H 7.759 7.759 8.770 -1.011 RESID 288 (L): N 116.969 116.969 126.202 -9.233 RESID 288 (L): HA 4.698 4.698 4.110 0.588 RESID 288 (L): CB 42.332 42.332 41.723 0.609 RESID 288 (L): H 8.334 8.334 8.683 -0.349 RESID 289 (E): N 126.093 126.093 114.881 11.212 RESID 289 (E): HA 3.700 3.700 4.572 -0.872 RESID 289 (E): CA 57.392 57.392 57.364 0.028 RESID 289 (E): CB 25.459 25.459 30.521 -5.062 RESID 289 (E): H 8.531 8.531 8.207 0.324 RESID 290 (K): N 117.668 117.668 120.621 -2.953 RESID 290 (K): HA 3.767 3.767 4.167 -0.400 RESID 290 (K): CA 55.988 55.988 59.357 -3.369 RESID 290 (K): CB 28.619 28.619 32.340 -3.721 RESID 290 (K): H 8.156 8.156 8.445 -0.289 RESID 291 (S): N 116.698 116.698 116.124 0.574 RESID 291 (S): HA 3.907 3.907 4.235 -0.328 RESID 291 (S): CA 58.720 58.720 61.186 -2.466 RESID 291 (S): CB 60.000 60.000 62.800 -2.800 RESID 291 (S): H 7.469 7.469 8.198 -0.729 RESID 292 (V): N 121.069 121.069 121.543 -0.474 RESID 292 (V): HA 2.578 2.578 3.757 -1.179 RESID 292 (V): CA 63.360 63.360 66.315 -2.955 RESID 292 (V): CB 28.330 28.330 31.050 -2.720 RESID 292 (V): H 6.979 6.979 7.777 -0.798 RESID 293 (R): N 117.043 117.043 118.023 -0.980 RESID 293 (R): HA 3.327 3.327 3.765 -0.438 RESID 293 (R): CA 57.064 57.064 58.822 -1.758 RESID 293 (R): CB 26.557 26.557 29.418 -2.861 RESID 293 (R): H 6.697 6.697 7.644 -0.947 RESID 294 (S): N 115.787 115.787 115.167 0.620 RESID 294 (S): HA 4.024 4.024 4.026 -0.002 RESID 294 (S): CA 58.715 58.715 60.904 -2.189 RESID 294 (S): CB 59.891 59.891 63.001 -3.110 RESID 294 (S): H 7.754 7.754 7.611 0.143 RESID 295 (L): N 125.452 125.452 121.030 4.422 RESID 295 (L): HA 2.587 2.587 3.481 -0.894 RESID 295 (L): CA 54.505 54.505 57.394 -2.889 RESID 295 (L): CB 37.195 37.195 41.590 -4.395 RESID 295 (L): H 7.498 7.498 7.550 -0.052 RESID 296 (L): N 117.897 117.897 114.769 3.128 RESID 296 (L): HA 3.615 3.615 3.973 -0.358 RESID 296 (L): CA 55.000 55.000 56.623 -1.623 RESID 296 (L): CB 36.579 36.579 41.619 -5.040 RESID 296 (L): H 7.912 7.912 7.092 0.820 RESID 297 (Q): N 117.700 117.700 114.670 3.030 RESID 297 (Q): HA 4.035 4.035 4.343 -0.308 RESID 297 (Q): CA 55.067 55.067 56.165 -1.098 RESID 297 (Q): CB 25.551 25.551 29.539 -3.988 RESID 297 (Q): H 7.425 7.425 7.389 0.036 RESID 298 (A): N 121.364 121.364 122.137 -0.773 RESID 298 (A): HA 4.517 4.517 4.333 0.183 RESID 298 (A): CA 49.605 49.605 52.363 -2.758 RESID 298 (A): CB 17.166 17.166 19.525 -2.359 RESID 298 (A): H 7.457 7.457 7.583 -0.126 RESID 299 (C): N 117.683 117.683 118.049 -0.366 RESID 299 (C): HA 4.891 4.891 4.944 -0.053 RESID 299 (C): H 7.300 7.300 7.404 -0.104 RESID 300 (S): N 118.007 118.007 116.734 1.273 RESID 300 (S): CB 61.478 61.478 64.799 -3.321 RESID 300 (S): H 9.383 9.383 8.697 0.686 RESID 301 (H): N 120.843 120.843 123.202 -2.359 RESID 301 (H): HA 4.989 4.989 4.840 0.149 RESID 301 (H): CA 52.766 52.766 55.121 -2.355 RESID 301 (H): CB 28.152 28.152 32.700 -4.548 RESID 301 (H): H 8.381 8.381 8.644 -0.263 RESID 302 (D): N 125.287 125.287 122.633 2.654 RESID 302 (D): HA 4.817 4.817 4.786 0.031 RESID 302 (D): CA 48.413 48.413 52.093 -3.680 RESID 302 (D): CB 38.405 38.405 44.587 -6.182 RESID 302 (D): H 8.505 8.505 7.468 1.037 RESID 303 (P): HA 4.278 4.278 4.292 -0.014 RESID 303 (P): CA 60.652 60.652 64.588 -3.936 RESID 303 (P): CB 29.066 29.066 32.328 -3.262 RESID 304 (L): N 120.962 120.962 116.275 4.687 RESID 304 (L): HA 4.224 4.224 4.687 -0.463 RESID 304 (L): CA 51.800 51.800 55.070 -3.270 RESID 304 (L): CB 38.729 38.729 41.369 -2.640 RESID 304 (L): H 8.142 8.142 8.122 0.020 RESID 305 (S): N 117.041 117.041 117.283 -0.242 RESID 305 (S): CB 60.600 60.600 61.844 -1.244 RESID 305 (S): H 7.552 7.552 8.524 -0.972 RESID 306 (P): HA 4.289 4.289 4.426 -0.137 RESID 306 (P): CA 61.348 61.348 63.302 -1.954 RESID 306 (P): CB 28.936 28.936 31.773 -2.837 RESID 307 (D): N 117.212 117.212 117.805 -0.593 RESID 307 (D): HA 4.448 4.448 4.384 0.064 RESID 307 (D): CA 51.351 51.351 55.026 -3.675 RESID 307 (D): CB 38.105 38.105 39.961 -1.856 RESID 307 (D): H 7.952 7.952 8.018 -0.066 RESID 308 (G): N 108.572 108.572 103.660 4.912 RESID 308 (G): CA 43.120 43.120 45.174 -2.054 RESID 308 (G): H 7.953 7.953 8.466 -0.513 RESID 309 (L): N 121.447 121.447 119.457 1.990 RESID 309 (L): HA 4.311 4.311 4.715 -0.404 RESID 309 (L): CA 51.650 51.650 54.006 -2.356 RESID 309 (L): CB 39.532 39.532 45.282 -5.750 RESID 309 (L): H 7.780 7.780 7.644 0.136 RESID 310 (S): N 116.971 116.971 117.118 -0.147 RESID 310 (S): HA 4.406 4.406 5.355 -0.949 RESID 310 (S): CA 55.048 55.048 58.436 -3.388 RESID 310 (S): CB 61.180 61.180 64.088 -2.908 RESID 310 (S): H 8.039 8.039 8.643 -0.604 RESID 311 (E): N 122.896 122.896 122.094 0.802 RESID 311 (E): CB 29.305 29.305 34.279 -4.974 RESID 311 (E): H 8.209 8.209 8.080 0.129 RESID 312 (Y): N 122.736 122.736 118.412 4.324 RESID 312 (Y): HA 5.114 5.114 5.266 -0.152 RESID 312 (Y): CA 54.166 54.166 56.975 -2.809 RESID 312 (Y): CB 37.905 37.905 41.983 -4.078 RESID 312 (Y): H 8.540 8.540 8.245 0.295 RESID 313 (Y): N 118.915 118.915 118.062 0.853 RESID 313 (Y): HA 5.110 5.110 5.783 -0.673 RESID 313 (Y): CA 54.492 54.492 56.850 -2.358 RESID 313 (Y): H 8.616 8.616 9.378 -0.762 RESID 314 (F): N 125.367 125.367 119.847 5.520 RESID 314 (F): HA 5.546 5.546 4.957 0.589 RESID 314 (F): CA 54.083 54.083 56.377 -2.294 RESID 314 (F): H 9.480 9.480 9.139 0.341 RESID 315 (K): N 127.412 127.412 122.116 5.296 RESID 315 (K): HA 4.969 4.969 4.415 0.554 RESID 315 (K): CA 53.717 53.717 55.887 -2.170 RESID 315 (K): CB 30.210 30.210 34.143 -3.933 RESID 315 (K): H 7.404 7.404 7.037 0.367 RESID 316 (M): N 122.537 122.537 122.118 0.419 RESID 316 (M): CB 33.595 33.595 32.338 1.257 RESID 316 (M): H 8.668 8.668 8.978 -0.310 RESID 317 (S): N 115.991 115.991 116.247 -0.256 RESID 317 (S): HA 4.811 4.811 4.674 0.137 RESID 317 (S): CA 54.400 54.400 58.140 -3.740 RESID 317 (S): CB 62.700 62.700 64.296 -1.596 RESID 317 (S): H 8.261 8.261 7.681 0.580 RESID 318 (S): N 119.351 119.351 116.944 2.407 RESID 318 (S): H 8.712 8.712 8.627 0.085 RESID 320 (R): N 116.241 116.241 115.929 0.312 RESID 320 (R): HA 4.173 4.173 4.123 0.050 RESID 320 (R): CA 53.343 53.343 58.048 -4.705 RESID 320 (R): CB 26.678 26.678 30.611 -3.933 RESID 320 (R): H 8.467 8.467 8.440 0.027 RESID 321 (M): N 119.464 119.464 112.673 6.791 RESID 321 (M): CB 30.305 30.305 34.209 -3.904 RESID 321 (M): H 7.657 7.657 7.705 -0.048 RESID 322 (R): N 123.100 123.100 119.376 3.724 RESID 322 (R): H 8.239 8.239 7.475 0.764 RESID 323 (C): N 119.900 119.900 118.844 1.056 RESID 323 (C): HA 4.062 4.062 4.853 -0.791 RESID 323 (C): CA 55.848 55.848 58.344 -2.496 RESID 323 (C): CB 24.344 24.344 29.352 -5.008 RESID 323 (C): H 8.335 8.335 8.667 -0.332 RESID 324 (K): N 126.400 126.400 125.907 0.493 RESID 324 (K): HA 4.339 4.339 4.506 -0.167 RESID 324 (K): CA 51.770 51.770 55.573 -3.803 RESID 324 (K): CB 31.952 31.952 35.669 -3.717 RESID 324 (K): H 8.687 8.687 8.569 0.118 RESID 325 (E): N 126.339 126.339 123.222 3.117 RESID 325 (E): CB 27.457 27.457 30.803 -3.346 RESID 325 (E): H 8.612 8.612 8.417 0.195 RESID 326 (V): N 124.540 124.540 120.583 3.957 RESID 326 (V): HA 4.598 4.598 4.358 0.240 RESID 326 (V): CB 31.062 31.062 35.979 -4.917 RESID 326 (V): H 9.125 9.125 8.855 0.270 RESID 327 (Q): N 126.554 126.554 126.062 0.492 RESID 327 (Q): CB 26.648 26.648 30.383 -3.735 RESID 327 (Q): H 8.843 8.843 8.872 -0.029 RESID 328 (V): N 128.378 128.378 122.695 5.683 RESID 328 (V): CB 28.740 28.740 35.015 -6.275 RESID 328 (V): H 8.404 8.404 8.665 -0.261 RESID 329 (I): N 127.033 127.033 118.696 8.337 RESID 329 (I): HA 5.034 5.034 4.930 0.104 RESID 329 (I): CB 35.900 35.900 39.869 -3.969 RESID 329 (I): H 9.475 9.475 8.557 0.918 RESID 330 (P): HA 5.209 5.209 4.703 0.506 RESID 330 (P): CA 59.600 59.600 62.167 -2.567 RESID 331 (W): N 120.805 120.805 122.442 -1.637 RESID 331 (W): CB 29.589 29.589 30.048 -0.459 RESID 331 (W): H 10.250 10.250 8.093 2.157 RESID 332 (V): N 130.500 130.500 127.697 2.803 RESID 332 (V): HA 4.886 4.886 4.322 0.564 RESID 332 (V): CA 57.871 57.871 60.813 -2.942 RESID 332 (V): CB 28.900 28.900 33.612 -4.712 RESID 332 (V): H 7.842 7.842 8.570 -0.728 RESID 333 (L): N 125.955 125.955 127.324 -1.369 RESID 333 (L): HA 4.080 4.080 4.223 -0.143 RESID 333 (L): CA 55.500 55.500 57.771 -2.271 RESID 333 (L): CB 37.573 37.573 42.221 -4.648 RESID 333 (L): H 8.452 8.452 8.687 -0.235 RESID 334 (A): N 120.741 120.741 117.727 3.014 RESID 334 (A): HA 4.096 4.096 4.130 -0.034 RESID 334 (A): CA 51.210 51.210 53.141 -1.931 RESID 334 (A): CB 15.908 15.908 18.258 -2.350 RESID 334 (A): H 7.952 7.952 8.454 -0.502 RESID 335 (D): N 116.263 116.263 115.815 0.448 RESID 335 (D): HA 4.921 4.921 4.631 0.290 RESID 335 (D): CA 52.320 52.320 55.215 -2.895 RESID 335 (D): H 7.677 7.677 8.085 -0.408 RESID 336 (S): N 113.949 113.949 113.161 0.788 RESID 336 (S): CB 61.415 61.415 65.510 -4.095 RESID 336 (S): H 7.891 7.891 8.087 -0.196 RESID 337 (N): N 117.100 117.100 116.894 0.206 RESID 337 (N): HA 5.250 5.250 5.027 0.223 RESID 337 (N): CA 50.433 50.433 53.311 -2.878 RESID 337 (N): CB 41.491 41.491 41.128 0.363 RESID 337 (N): H 7.434 7.434 7.825 -0.391 RESID 338 (F): N 121.800 121.800 117.384 4.416 RESID 338 (F): CB 38.609 38.609 43.015 -4.406 RESID 338 (F): H 8.619 8.619 8.647 -0.028 RESID 339 (V): N 127.256 127.256 118.257 8.999 RESID 339 (V): HA 4.056 4.056 4.165 -0.109 RESID 339 (V): CA 57.700 57.700 59.459 -1.759 RESID 339 (V): CB 30.120 30.120 34.816 -4.696 RESID 339 (V): H 7.764 7.764 7.441 0.323 RESID 340 (R): N 126.521 126.521 124.771 1.750 RESID 340 (R): HA 3.806 3.806 4.317 -0.511 RESID 340 (R): CA 54.556 54.556 56.019 -1.463 RESID 340 (R): CB 28.252 28.252 31.026 -2.774 RESID 340 (R): H 7.732 7.732 8.528 -0.796 RESID 341 (S): N 112.448 112.448 112.933 -0.485 RESID 341 (S): HA 4.809 4.809 4.854 -0.045 RESID 341 (S): CA 51.743 51.743 55.455 -3.712 RESID 341 (S): CB 61.450 61.450 64.412 -2.962 RESID 341 (S): H 7.501 7.501 7.496 0.005 RESID 342 (P): HA 4.146 4.146 4.489 -0.343 RESID 342 (P): CA 60.820 60.820 63.727 -2.907 RESID 342 (P): CB 29.078 29.078 32.037 -2.959 RESID 343 (S): N 113.854 113.854 112.760 1.094 RESID 343 (S): HA 4.182 4.182 4.462 -0.280 RESID 343 (S): CA 55.912 55.912 58.328 -2.416 RESID 343 (S): CB 57.500 57.500 63.005 -5.505 RESID 343 (S): H 8.012 8.012 7.951 0.061 RESID 344 (Q): HA 3.729 3.729 4.569 -0.840 RESID 344 (Q): CA 54.023 54.023 54.563 -0.541 RESID 345 (R): N 122.400 122.400 117.477 4.923 RESID 345 (R): HA 4.128 4.128 4.503 -0.375 RESID 345 (R): CA 52.652 52.652 54.601 -1.949 RESID 345 (R): CB 28.152 28.152 31.550 -3.398 RESID 345 (R): H 8.146 8.146 8.357 -0.211 RESID 346 (L): N 126.187 126.187 121.739 4.448 RESID 346 (L): HA 4.087 4.087 4.290 -0.203 RESID 346 (L): CA 50.752 50.752 54.130 -3.378 RESID 346 (L): CB 37.727 37.727 41.063 -3.336 RESID 346 (L): H 8.394 8.394 8.317 0.077 RESID 347 (D): N 125.035 125.035 125.952 -0.917 RESID 347 (D): HA 3.891 3.891 4.777 -0.886 RESID 347 (D): CA 48.457 48.457 52.605 -4.148 RESID 347 (D): CB 39.439 39.439 41.376 -1.937 RESID 347 (D): H 7.647 7.647 8.314 -0.667 RESID 348 (P): HA 4.007 4.007 4.337 -0.330 RESID 348 (P): CA 62.347 62.347 64.097 -1.750 RESID 349 (S): N 113.510 113.510 114.693 -1.183 RESID 349 (S): HA 4.175 4.175 4.106 0.069 RESID 349 (S): CA 57.172 57.172 59.902 -2.730 RESID 349 (S): H 8.291 8.291 8.486 -0.195 RESID 350 (R): N 120.040 120.040 121.761 -1.721 RESID 350 (R): HA 3.622 3.622 4.640 -1.018 RESID 350 (R): CA 51.600 51.600 54.339 -2.739 RESID 350 (R): CB 27.914 27.914 28.906 -0.992 RESID 350 (R): H 7.203 7.203 7.570 -0.367 RESID 351 (T): N 118.200 118.200 114.071 4.129 RESID 351 (T): HA 4.510 4.510 5.114 -0.604 RESID 351 (T): CA 58.805 58.805 60.848 -2.043 RESID 351 (T): CB 67.675 67.675 71.015 -3.340 RESID 351 (T): H 7.157 7.157 7.649 -0.492 RESID 352 (V): N 118.051 118.051 119.921 -1.870 RESID 352 (V): HA 5.066 5.066 5.008 0.058 RESID 352 (V): CA 55.550 55.550 59.165 -3.615 RESID 352 (V): CB 30.362 30.362 35.121 -4.759 RESID 352 (V): H 9.381 9.381 8.389 0.992 RESID 353 (F): N 124.450 124.450 123.036 1.414 RESID 353 (F): HA 4.925 4.925 5.202 -0.277 RESID 353 (F): CA 53.600 53.600 57.267 -3.667 RESID 353 (F): CB 38.992 38.992 41.323 -2.331 RESID 353 (F): H 9.310 9.310 8.115 1.195 RESID 354 (V): N 126.588 126.588 124.747 1.841 RESID 354 (V): CB 29.794 29.794 35.240 -5.446 RESID 354 (V): H 8.226 8.226 7.616 0.610 RESID 355 (G): N 113.064 113.064 111.395 1.669 RESID 355 (G): CA 40.400 40.400 44.178 -3.778 RESID 355 (G): H 8.953 8.953 8.118 0.835 RESID 356 (A): N 119.100 119.100 120.101 -1.001 RESID 356 (A): HA 3.867 3.867 4.021 -0.154 RESID 356 (A): CA 49.376 49.376 53.174 -3.798 RESID 356 (A): CB 13.912 13.912 17.727 -3.815 RESID 356 (A): H 8.297 8.297 8.508 -0.211 RESID 357 (L): N 114.579 114.579 113.459 1.120 RESID 357 (L): HA 3.568 3.568 5.201 -1.633 RESID 357 (L): CA 52.572 52.572 53.414 -0.842 RESID 357 (L): CB 39.000 39.000 42.034 -3.034 RESID 357 (L): H 7.797 7.797 7.260 0.537 RESID 359 (G): N 116.445 116.445 111.750 4.695 RESID 359 (G): CA 43.900 43.900 46.094 -2.194 RESID 359 (G): H 8.041 8.041 9.083 -1.042 RESID 360 (M): N 119.793 119.793 116.373 3.420 RESID 360 (M): CB 29.357 29.357 34.029 -4.672 RESID 360 (M): H 9.831 9.831 6.788 3.043 RESID 361 (L): N 118.702 118.702 121.210 -2.508 RESID 361 (L): CB 39.959 39.959 39.911 0.048 RESID 361 (L): H 7.428 7.428 7.402 0.026 RESID 362 (N): N 117.397 117.397 115.690 1.707 RESID 362 (N): CB 36.157 36.157 38.999 -2.842 RESID 362 (N): H 7.258 7.258 7.442 -0.184 RESID 363 (A): N 122.300 122.300 120.216 2.084 RESID 363 (A): CB 14.500 14.500 18.456 -3.956 RESID 363 (A): H 8.303 8.303 8.527 -0.224 RESID 364 (E): N 119.315 119.315 118.502 0.813 RESID 364 (E): HA 2.756 2.756 3.925 -1.169 RESID 364 (E): CA 56.290 56.290 58.142 -1.852 RESID 364 (E): CB 24.819 24.819 29.533 -4.714 RESID 364 (E): H 8.105 8.105 7.765 0.340 RESID 365 (A): N 120.919 120.919 122.318 -1.399 RESID 365 (A): HA 3.507 3.507 4.289 -0.782 RESID 365 (A): CA 52.305 52.305 54.648 -2.343 RESID 365 (A): CB 16.307 16.307 18.950 -2.643 RESID 365 (A): H 7.828 7.828 7.527 0.301 RESID 366 (L): N 117.679 117.679 118.939 -1.260 RESID 366 (L): HA 3.515 3.515 4.165 -0.650 RESID 366 (L): CA 54.761 54.761 56.972 -2.211 RESID 366 (L): CB 39.200 39.200 42.056 -2.856 RESID 366 (L): H 7.688 7.688 8.280 -0.592 RESID 367 (A): N 117.600 117.600 120.835 -3.235 RESID 367 (A): HA 3.534 3.534 4.131 -0.597 RESID 367 (A): CA 51.844 51.844 54.498 -2.654 RESID 367 (A): CB 15.450 15.450 17.685 -2.235 RESID 367 (A): H 7.969 7.969 7.518 0.451 RESID 368 (A): N 121.177 121.177 121.042 0.135 RESID 368 (A): HA 3.716 3.716 4.065 -0.349 RESID 368 (A): CA 52.237 52.237 54.844 -2.607 RESID 368 (A): CB 14.735 14.735 18.776 -4.041 RESID 368 (A): H 7.736 7.736 7.376 0.360 RESID 369 (I): N 118.905 118.905 118.549 0.356 RESID 369 (I): HA 2.305 2.305 4.058 -1.753 RESID 369 (I): CA 61.408 61.408 64.949 -3.541 RESID 369 (I): CB 35.174 35.174 38.188 -3.014 RESID 369 (I): H 7.819 7.819 7.613 0.206 RESID 370 (L): N 115.991 115.991 119.114 -3.123 RESID 370 (L): HA 3.921 3.921 4.146 -0.225 RESID 370 (L): CA 56.305 56.305 57.028 -0.723 RESID 370 (L): H 7.463 7.463 7.764 -0.301 RESID 371 (N): N 121.551 121.551 115.937 5.614 RESID 371 (N): HA 4.151 4.151 4.676 -0.525 RESID 371 (N): CA 55.000 55.000 55.159 -0.159 RESID 371 (N): H 8.662 8.662 7.821 0.841 RESID 372 (D): N 122.300 122.300 118.872 3.428 RESID 372 (D): HA 4.279 4.279 4.482 -0.203 RESID 372 (D): CA 54.200 54.200 56.358 -2.158 RESID 372 (D): CB 37.511 37.511 41.389 -3.878 RESID 372 (D): H 8.388 8.388 7.693 0.695 RESID 373 (L): N 115.880 115.880 117.548 -1.668 RESID 373 (L): HA 3.859 3.859 3.929 -0.070 RESID 373 (L): CA 53.800 53.800 56.951 -3.151 RESID 373 (L): CB 38.730 38.730 41.902 -3.172 RESID 373 (L): H 7.095 7.095 7.492 -0.397 RESID 374 (F): N 115.377 115.377 109.600 5.777 RESID 374 (F): HA 4.155 4.155 4.675 -0.520 RESID 374 (F): CA 54.750 54.750 56.890 -2.140 RESID 374 (F): H 8.142 8.142 7.079 1.063 RESID 375 (G): N 111.480 111.480 109.075 2.405 RESID 375 (G): CA 41.382 41.382 46.003 -4.621 RESID 375 (G): H 8.154 8.154 7.843 0.311 RESID 376 (G): N 99.757 99.757 109.335 -9.578 RESID 376 (G): CA 44.360 44.360 44.230 0.130 RESID 376 (G): H 7.762 7.762 8.608 -0.846 RESID 377 (V): N 120.698 120.698 120.694 0.004 RESID 377 (V): HA 3.596 3.596 4.772 -1.176 RESID 377 (V): CA 62.152 62.152 60.747 1.405 RESID 377 (V): CB 29.000 29.000 35.562 -6.562 RESID 377 (V): H 8.092 8.092 7.605 0.487 RESID 378 (V): N 120.667 120.667 120.032 0.635 RESID 378 (V): HA 4.344 4.344 4.544 -0.200 RESID 378 (V): CA 58.652 58.652 62.141 -3.489 RESID 378 (V): CB 30.509 30.509 35.567 -5.058 RESID 378 (V): H 8.678 8.678 8.127 0.551 RESID 379 (Y): N 123.434 123.434 118.854 4.580 RESID 379 (Y): HA 5.514 5.514 4.980 0.534 RESID 379 (Y): CA 53.800 53.800 57.076 -3.276 RESID 379 (Y): CB 40.805 40.805 41.874 -1.069 RESID 379 (Y): H 7.306 7.306 7.594 -0.288 RESID 380 (A): N 128.804 128.804 125.335 3.469 RESID 380 (A): HA 4.768 4.768 4.622 0.146 RESID 380 (A): CA 48.025 48.025 51.268 -3.243 RESID 380 (A): CB 21.650 21.650 22.617 -0.967 RESID 380 (A): H 8.063 8.063 8.256 -0.193 RESID 381 (G): N 107.523 107.523 107.686 -0.163 RESID 381 (G): CA 41.262 41.262 45.025 -3.763 RESID 381 (G): H 8.706 8.706 8.402 0.304 RESID 382 (I): HA 4.034 4.034 4.320 -0.286 RESID 382 (I): CA 55.952 55.952 60.263 -4.311 RESID 382 (I): CB 35.752 35.752 41.141 -5.389 RESID 383 (D): N 128.890 128.890 125.887 3.003 RESID 383 (D): HA 4.123 4.123 4.912 -0.789 RESID 383 (D): CA 55.300 55.300 54.556 0.744 RESID 383 (D): CB 37.305 37.305 42.100 -4.795 RESID 383 (D): H 8.729 8.729 8.412 0.317 RESID 384 (T): N 112.389 112.389 110.470 1.919 RESID 384 (T): HA 4.715 4.715 4.529 0.186 RESID 384 (T): CA 56.409 56.409 60.381 -3.972 RESID 384 (T): CB 70.248 70.248 71.305 -1.057 RESID 384 (T): H 8.346 8.346 7.990 0.356 RESID 385 (D): N 121.391 121.391 120.606 0.785 RESID 385 (D): CB 38.550 38.550 42.778 -4.228 RESID 385 (D): H 8.505 8.505 8.154 0.351 RESID 386 (K): CB 28.178 28.178 30.157 -1.979 RESID 387 (H): N 119.636 119.636 118.276 1.360 RESID 387 (H): HA 4.010 4.010 4.207 -0.197 RESID 387 (H): CA 53.600 53.600 56.699 -3.099 RESID 387 (H): H 8.032 8.032 8.355 -0.323 RESID 388 (K): N 119.631 119.631 118.324 1.307 RESID 388 (K): CB 26.532 26.532 33.578 -7.046 RESID 388 (K): H 8.722 8.722 7.850 0.872 RESID 389 (Y): N 122.155 122.155 116.208 5.947 RESID 389 (Y): CB 39.577 39.577 35.520 4.057 RESID 389 (Y): H 8.009 8.009 8.254 -0.245 RESID 390 (P): CB 30.051 30.051 32.611 -2.560 RESID 391 (I): N 113.592 113.592 118.666 -5.074 RESID 391 (I): HA 4.144 4.144 3.796 0.348 RESID 391 (I): CA 60.021 60.021 62.121 -2.100 RESID 391 (I): H 7.308 7.308 8.808 -1.500 RESID 392 (G): N 110.863 110.863 104.079 6.784 RESID 392 (G): CA 43.165 43.165 45.128 -1.963 RESID 392 (G): H 8.098 8.098 8.675 -0.577 RESID 393 (S): N 111.682 111.682 114.500 -2.818 RESID 393 (S): HA 5.218 5.218 5.242 -0.024 RESID 393 (S): CA 53.762 53.762 56.899 -3.137 RESID 393 (S): CB 64.965 64.965 65.231 -0.266 RESID 393 (S): H 7.053 7.053 7.648 -0.595 RESID 394 (G): N 110.075 110.075 110.245 -0.170 RESID 394 (G): CA 42.752 42.752 44.897 -2.144 RESID 394 (G): H 8.951 8.951 8.745 0.206 RESID 395 (R): N 120.028 120.028 117.123 2.905 RESID 395 (R): HA 5.496 5.496 5.390 0.106 RESID 395 (R): CA 51.392 51.392 55.466 -4.074 RESID 395 (R): CB 31.181 31.181 35.772 -4.591 RESID 395 (R): H 9.049 9.049 8.325 0.724 RESID 396 (V): N 119.901 119.901 119.493 0.408 RESID 396 (V): HA 5.513 5.513 4.430 1.083 RESID 396 (V): CA 58.482 58.482 60.211 -1.729 RESID 396 (V): CB 32.700 32.700 35.276 -2.576 RESID 396 (V): H 8.331 8.331 8.447 -0.116 RESID 397 (T): N 124.626 124.626 123.979 0.647 RESID 397 (T): CB 67.965 67.965 70.614 -2.649 RESID 397 (T): H 8.740 8.740 8.272 0.468 RESID 398 (F): N 126.000 126.000 122.503 3.497 RESID 398 (F): HA 5.518 5.518 4.749 0.769 RESID 398 (F): CA 53.898 53.898 57.183 -3.285 RESID 398 (F): CB 40.472 40.472 42.490 -2.018 RESID 398 (F): H 8.710 8.710 8.118 0.592 RESID 399 (N): N 116.947 116.947 118.564 -1.617 RESID 399 (N): CB 35.503 35.503 39.375 -3.872 RESID 399 (N): H 9.754 9.754 8.988 0.766 RESID 400 (N): N 112.569 112.569 116.815 -4.246 RESID 400 (N): HA 4.885 4.885 4.841 0.044 RESID 400 (N): CA 49.692 49.692 52.677 -2.985 RESID 400 (N): H 7.368 7.368 7.969 -0.601 RESID 401 (Q): N 123.400 123.400 120.246 3.154 RESID 401 (Q): H 9.082 9.082 8.842 0.240 RESID 402 (R): N 121.621 121.621 118.574 3.047 RESID 402 (R): HA 3.858 3.858 4.011 -0.153 RESID 402 (R): CA 57.262 57.262 58.928 -1.666 RESID 402 (R): CB 26.200 26.200 29.543 -3.343 RESID 402 (R): H 8.166 8.166 8.579 -0.413 RESID 403 (S): N 118.874 118.874 114.992 3.882 RESID 403 (S): HA 3.747 3.747 2.954 0.793 RESID 403 (S): CA 59.848 59.848 59.580 0.268 RESID 403 (S): H 8.757 8.757 7.558 1.199 RESID 404 (Y): N 118.993 118.993 123.667 -4.674 RESID 404 (Y): HA 3.000 3.000 4.057 -1.057 RESID 404 (Y): CA 57.800 57.800 61.827 -4.027 RESID 404 (Y): H 6.176 6.176 7.588 -1.412 RESID 405 (L): N 118.789 118.789 116.357 2.432 RESID 405 (L): HA 3.465 3.465 4.277 -0.812 RESID 405 (L): CA 54.157 54.157 56.663 -2.506 RESID 405 (L): CB 38.543 38.543 40.758 -2.215 RESID 405 (L): H 8.307 8.307 7.728 0.579 RESID 406 (K): N 121.409 121.409 120.833 0.576 RESID 406 (K): HA 3.671 3.671 4.192 -0.521 RESID 406 (K): CA 56.362 56.362 58.733 -2.370 RESID 406 (K): CB 29.700 29.700 32.824 -3.124 RESID 406 (K): H 7.951 7.951 7.586 0.365 RESID 407 (A): N 124.066 124.066 122.471 1.595 RESID 407 (A): HA 2.378 2.378 4.366 -1.988 RESID 407 (A): CA 51.505 51.505 55.110 -3.605 RESID 407 (A): CB 15.504 15.504 18.544 -3.039 RESID 407 (A): H 6.959 6.959 7.871 -0.912 RESID 408 (V): N 114.077 114.077 116.499 -2.422 RESID 408 (V): HA 3.093 3.093 3.749 -0.656 RESID 408 (V): CA 62.520 62.520 65.820 -3.300 RESID 408 (V): CB 28.750 28.750 31.607 -2.857 RESID 408 (V): H 7.469 7.469 7.477 -0.008 RESID 409 (S): N 114.801 114.801 114.879 -0.078 RESID 409 (S): HA 4.015 4.015 4.337 -0.322 RESID 409 (S): CA 57.888 57.888 59.876 -1.988 RESID 409 (S): CB 60.140 60.140 63.654 -3.514 RESID 409 (S): H 7.740 7.740 7.673 0.067 RESID 410 (A): N 124.466 124.466 123.760 0.706 RESID 410 (A): HA 4.075 4.075 4.162 -0.087 RESID 410 (A): CA 51.996 51.996 53.543 -1.547 RESID 410 (A): CB 16.000 16.000 19.122 -3.123 RESID 410 (A): H 7.468 7.468 7.832 -0.364 RESID 411 (A): N 114.674 114.674 118.698 -4.024 RESID 411 (A): HA 3.936 3.936 4.011 -0.075 RESID 411 (A): CA 54.552 54.552 54.088 0.464 RESID 411 (A): CB 15.857 15.857 18.279 -2.422 RESID 411 (A): H 7.193 7.193 8.213 -1.020 RESID 412 (F): N 119.450 119.450 116.221 3.229 RESID 412 (F): HA 5.405 5.405 5.409 -0.004 RESID 412 (F): CA 53.754 53.754 56.659 -2.905 RESID 412 (F): CB 40.405 40.405 43.114 -2.709 RESID 412 (F): H 9.011 9.011 7.744 1.267 RESID 413 (V): N 117.908 117.908 117.816 0.092 RESID 413 (V): CB 33.273 33.273 35.243 -1.970 RESID 413 (V): H 8.389 8.389 8.549 -0.160 RESID 414 (E): N 128.444 128.444 120.893 7.551 RESID 414 (E): HA 5.231 5.231 4.916 0.315 RESID 414 (E): CA 52.975 52.975 54.327 -1.351 RESID 414 (E): CB 28.698 28.698 32.850 -4.152 RESID 414 (E): H 9.022 9.022 8.409 0.613 RESID 415 (I): N 129.990 129.990 123.756 6.234 RESID 415 (I): CB 36.922 36.922 39.020 -2.098 RESID 415 (I): H 9.098 9.098 8.919 0.179 RESID 416 (K): N 128.953 128.953 129.532 -0.579 RESID 416 (K): HA 4.925 4.925 4.626 0.299 RESID 416 (K): CA 52.800 52.800 54.879 -2.079 RESID 416 (K): CB 31.000 31.000 32.312 -1.312 RESID 416 (K): H 9.154 9.154 9.154 0.000 RESID 417 (T): N 114.926 114.926 115.789 -0.863 RESID 417 (T): HA 4.864 4.864 4.370 0.494 RESID 417 (T): CA 55.919 55.919 62.039 -6.120 RESID 417 (T): CB 69.375 69.375 69.579 -0.204 RESID 417 (T): H 8.095 8.095 7.772 0.323 RESID 418 (T): N 112.719 112.719 114.703 -1.984 RESID 418 (T): HA 3.835 3.835 4.244 -0.409 RESID 418 (T): CA 61.900 61.900 64.709 -2.809 RESID 418 (T): CB 65.720 65.720 69.008 -3.288 RESID 418 (T): H 8.451 8.451 8.322 0.129 RESID 419 (K): N 117.185 117.185 117.173 0.012 RESID 419 (K): HA 4.314 4.314 4.396 -0.082 RESID 419 (K): CA 53.000 53.000 56.152 -3.152 RESID 419 (K): CB 31.400 31.400 33.683 -2.283 RESID 419 (K): H 7.401 7.401 7.710 -0.309 RESID 420 (F): N 114.770 114.770 121.889 -7.119 RESID 420 (F): HA 4.816 4.816 4.642 0.174 RESID 420 (F): CA 54.297 54.297 58.082 -3.785 RESID 420 (F): CB 37.500 37.500 40.906 -3.406 RESID 420 (F): H 6.878 6.878 7.820 -0.942 RESID 421 (T): N 116.972 116.972 119.075 -2.103 RESID 421 (T): HA 5.462 5.462 5.135 0.327 RESID 421 (T): CA 57.964 57.964 60.156 -2.192 RESID 421 (T): CB 68.120 68.120 71.632 -3.512 RESID 421 (T): H 8.395 8.395 7.915 0.480 RESID 422 (K): N 127.047 127.047 123.586 3.461 RESID 422 (K): CB 34.363 34.363 36.517 -2.154 RESID 422 (K): H 9.248 9.248 8.080 1.168 RESID 423 (K): N 128.818 128.818 118.863 9.955 RESID 423 (K): HA 5.198 5.198 5.441 -0.243 RESID 423 (K): CA 52.759 52.759 55.057 -2.298 RESID 423 (K): CB 30.178 30.178 37.082 -6.904 RESID 423 (K): H 8.696 8.696 8.481 0.215 RESID 424 (V): N 121.380 121.380 115.678 5.702 RESID 424 (V): HA 5.047 5.047 4.704 0.343 RESID 424 (V): CA 56.500 56.500 60.396 -3.896 RESID 424 (V): CB 29.705 29.705 35.123 -5.418 RESID 424 (V): H 8.953 8.953 8.378 0.575 RESID 425 (Q): N 123.533 123.533 124.526 -0.993 RESID 425 (Q): HA 4.790 4.790 4.736 0.054 RESID 425 (Q): CA 51.805 51.805 53.143 -1.338 RESID 425 (Q): CB 28.900 28.900 32.295 -3.395 RESID 425 (Q): H 7.855 7.855 8.309 -0.454 RESID 426 (I): N 125.572 125.572 121.681 3.891 RESID 426 (I): CB 36.957 36.957 42.284 -5.327 RESID 426 (I): H 8.423 8.423 7.894 0.529 RESID 427 (D): N 127.304 127.304 123.387 3.917 RESID 427 (D): HA 5.323 5.323 5.163 0.160 RESID 427 (D): CA 48.890 48.890 52.262 -3.372 RESID 427 (D): CB 41.791 41.791 44.133 -2.342 RESID 427 (D): H 8.972 8.972 8.573 0.399 N HA C CA CB H RESID 220 (W): 2.945 ----- ----- ----- -0.270 0.709 RESID 221 (S): 8.965 -0.112 ----- -5.264 -2.557 -0.911 RESID 222 (G): 1.554 ----- ----- -1.918 ----- -2.011 RESID 223 (Q): 2.784 0.564 ----- -4.427 -1.107 0.964 RESID 224 (L): 3.570 -0.111 ----- -1.770 -4.513 0.214 RESID 225 (P): ----- -0.143 ----- -3.015 -0.319 ----- RESID 226 (P): ----- -0.203 ----- -3.776 -3.702 ----- RESID 227 (R): 6.505 -0.667 ----- -3.421 -2.429 0.412 RESID 228 (N): 4.538 ----- ----- ----- -3.135 0.586 RESID 229 (Y): 5.989 ----- ----- ----- -1.766 0.498 RESID 230 (K): 3.998 ----- ----- ----- ----- -0.079 RESID 231 (N): ----- ----- ----- ----- -1.825 ----- RESID 232 (P): ----- -0.302 ----- -4.739 ----- ----- RESID 233 (I): 10.487 -0.291 ----- -2.204 -3.367 -0.239 RESID 234 (Y): 10.445 -0.052 ----- -1.576 -3.552 0.692 RESID 235 (S): -3.275 ----- ----- ----- ----- 0.053 RESID 236 (C): 3.973 -0.531 ----- 2.434 -5.285 1.667 RESID 237 (K): 1.795 0.478 ----- -5.510 ----- 0.062 RESID 238 (V): 4.149 0.828 ----- ----- -2.534 1.256 RESID 239 (F): -1.066 ----- ----- ----- ----- -0.858 RESID 240 (L): 1.285 -0.173 ----- -4.095 -5.520 0.412 RESID 241 (G): -0.388 ----- ----- -3.611 ----- 0.954 RESID 242 (G): 5.236 ----- ----- -2.304 ----- 0.376 RESID 243 (V): -0.729 -0.229 ----- -1.248 -2.976 0.469 RESID 244 (P): ----- -0.780 ----- -3.061 ----- ----- RESID 245 (W): 7.589 -0.632 ----- 1.093 -3.849 0.974 RESID 246 (D): -6.509 -0.392 ----- -5.228 -5.788 0.766 RESID 247 (I): 1.194 0.025 ----- -5.611 -0.534 -1.130 RESID 248 (T): 4.184 ----- ----- ----- ----- -0.276 RESID 249 (E): -4.009 -0.075 ----- -0.393 -1.716 0.692 RESID 250 (A): -0.173 -0.211 ----- -1.574 -3.304 0.369 RESID 251 (G): -0.533 ----- ----- -2.663 ----- -0.055 RESID 252 (L): 4.041 0.376 ----- -0.889 -1.547 1.017 RESID 253 (V): 2.286 -0.204 ----- -2.199 -2.928 1.192 RESID 254 (N): -2.086 -0.462 ----- -2.355 -2.734 0.259 RESID 255 (T): 2.411 -0.640 ----- -1.303 -3.182 0.048 RESID 256 (F): -4.606 ----- ----- ----- -1.849 -0.076 RESID 257 (R): -1.181 0.266 ----- ----- -4.207 0.371 RESID 258 (V): -3.924 0.070 ----- -4.985 -3.525 -1.168 RESID 259 (F): 3.147 -0.137 ----- ----- -4.075 -0.001 RESID 260 (G): 4.161 ----- ----- -3.141 ----- 0.216 RESID 261 (S): -2.857 -0.118 ----- -2.430 -3.350 -0.606 RESID 262 (L): -1.647 ----- ----- ----- -4.900 -0.051 RESID 263 (S): -3.014 -0.579 ----- -3.792 -3.739 -0.345 RESID 264 (V): -0.339 0.078 ----- ----- -4.480 -0.102 RESID 265 (E): -2.014 -0.474 ----- -3.987 -2.608 0.407 RESID 268 (G): 0.318 ----- ----- ----- ----- 0.216 RESID 269 (K): 6.764 0.030 ----- -1.238 ----- -0.150 RESID 270 (D): -1.469 -0.260 ----- -2.680 -3.305 0.383 RESID 271 (G): 1.169 ----- ----- -1.338 ----- -0.046 RESID 272 (K): 6.611 -0.262 ----- -2.057 -2.153 0.291 RESID 273 (H): 3.839 0.163 ----- -3.261 -1.709 0.919 RESID 274 (P): ----- ----- ----- ----- -3.623 ----- RESID 275 (R): 2.204 -0.142 ----- ----- 0.001 0.748 RESID 276 (C): -1.991 ----- ----- ----- -1.290 -0.621 RESID 277 (P): ----- -0.604 ----- -0.921 ----- ----- RESID 279 (K): 0.895 ----- ----- ----- -1.713 -0.852 RESID 280 (G): 3.005 ----- ----- ----- ----- -0.300 RESID 281 (Y): -2.022 0.302 ----- -4.455 -3.173 -0.476 RESID 282 (V): -5.312 ----- ----- ----- -3.917 -0.153 RESID 283 (Y): -2.987 ----- ----- ----- -2.867 1.006 RESID 284 (L): -1.145 ----- ----- ----- -6.252 0.127 RESID 285 (V): 5.533 -0.328 ----- -2.601 -5.779 0.303 RESID 286 (F): 7.909 ----- ----- ----- -2.972 1.236 RESID 287 (E): -0.616 -0.303 ----- -0.680 -2.299 -1.011 RESID 288 (L): -9.233 0.588 ----- ----- 0.609 -0.349 RESID 289 (E): 11.212 -0.872 ----- 0.028 -5.062 0.324 RESID 290 (K): -2.953 -0.400 ----- -3.369 -3.721 -0.289 RESID 291 (S): 0.574 -0.328 ----- -2.466 -2.800 -0.729 RESID 292 (V): -0.474 -1.179 ----- -2.955 -2.720 -0.798 RESID 293 (R): -0.980 -0.438 ----- -1.758 -2.861 -0.947 RESID 294 (S): 0.620 -0.002 ----- -2.189 -3.110 0.143 RESID 295 (L): 4.422 -0.894 ----- -2.889 -4.395 -0.052 RESID 296 (L): 3.128 -0.358 ----- -1.623 -5.040 0.820 RESID 297 (Q): 3.030 -0.308 ----- -1.098 -3.988 0.036 RESID 298 (A): -0.773 0.183 ----- -2.758 -2.359 -0.126 RESID 299 (C): -0.366 -0.053 ----- ----- ----- -0.104 RESID 300 (S): 1.273 ----- ----- ----- -3.321 0.686 RESID 301 (H): -2.359 0.149 ----- -2.355 -4.548 -0.263 RESID 302 (D): 2.654 0.031 ----- -3.680 -6.182 1.037 RESID 303 (P): ----- -0.014 ----- -3.936 -3.262 ----- RESID 304 (L): 4.687 -0.463 ----- -3.270 -2.640 0.020 RESID 305 (S): -0.242 ----- ----- ----- -1.244 -0.972 RESID 306 (P): ----- -0.137 ----- -1.954 -2.837 ----- RESID 307 (D): -0.593 0.064 ----- -3.675 -1.856 -0.066 RESID 308 (G): 4.912 ----- ----- -2.054 ----- -0.513 RESID 309 (L): 1.990 -0.404 ----- -2.356 -5.750 0.136 RESID 310 (S): -0.147 -0.949 ----- -3.388 -2.908 -0.604 RESID 311 (E): 0.802 ----- ----- ----- -4.974 0.129 RESID 312 (Y): 4.324 -0.152 ----- -2.809 -4.078 0.295 RESID 313 (Y): 0.853 -0.673 ----- -2.358 ----- -0.762 RESID 314 (F): 5.520 0.589 ----- -2.294 ----- 0.341 RESID 315 (K): 5.296 0.554 ----- -2.170 -3.933 0.367 RESID 316 (M): 0.419 ----- ----- ----- 1.257 -0.310 RESID 317 (S): -0.256 0.137 ----- -3.740 -1.596 0.580 RESID 318 (S): 2.407 ----- ----- ----- ----- 0.085 RESID 320 (R): 0.312 0.050 ----- -4.705 -3.933 0.027 RESID 321 (M): 6.791 ----- ----- ----- -3.904 -0.048 RESID 322 (R): 3.724 ----- ----- ----- ----- 0.764 RESID 323 (C): 1.056 -0.791 ----- -2.496 -5.008 -0.332 RESID 324 (K): 0.493 -0.167 ----- -3.803 -3.717 0.118 RESID 325 (E): 3.117 ----- ----- ----- -3.346 0.195 RESID 326 (V): 3.957 0.240 ----- ----- -4.917 0.270 RESID 327 (Q): 0.492 ----- ----- ----- -3.735 -0.029 RESID 328 (V): 5.683 ----- ----- ----- -6.275 -0.261 RESID 329 (I): 8.337 0.104 ----- ----- -3.969 0.918 RESID 330 (P): ----- 0.506 ----- -2.567 ----- ----- RESID 331 (W): -1.637 ----- ----- ----- -0.459 2.157 RESID 332 (V): 2.803 0.564 ----- -2.942 -4.712 -0.728 RESID 333 (L): -1.369 -0.143 ----- -2.271 -4.648 -0.235 RESID 334 (A): 3.014 -0.034 ----- -1.931 -2.350 -0.502 RESID 335 (D): 0.448 0.290 ----- -2.895 ----- -0.408 RESID 336 (S): 0.788 ----- ----- ----- -4.095 -0.196 RESID 337 (N): 0.206 0.223 ----- -2.878 0.363 -0.391 RESID 338 (F): 4.416 ----- ----- ----- -4.406 -0.028 RESID 339 (V): 8.999 -0.109 ----- -1.759 -4.696 0.323 RESID 340 (R): 1.750 -0.511 ----- -1.463 -2.774 -0.796 RESID 341 (S): -0.485 -0.045 ----- -3.712 -2.962 0.005 RESID 342 (P): ----- -0.343 ----- -2.907 -2.959 ----- RESID 343 (S): 1.094 -0.280 ----- -2.416 -5.505 0.061 RESID 344 (Q): ----- -0.840 ----- -0.541 ----- ----- RESID 345 (R): 4.923 -0.375 ----- -1.949 -3.398 -0.211 RESID 346 (L): 4.448 -0.203 ----- -3.378 -3.336 0.077 RESID 347 (D): -0.917 -0.886 ----- -4.148 -1.937 -0.667 RESID 348 (P): ----- -0.330 ----- -1.750 ----- ----- RESID 349 (S): -1.183 0.069 ----- -2.730 ----- -0.195 RESID 350 (R): -1.721 -1.018 ----- -2.739 -0.992 -0.367 RESID 351 (T): 4.129 -0.604 ----- -2.043 -3.340 -0.492 RESID 352 (V): -1.870 0.058 ----- -3.615 -4.759 0.992 RESID 353 (F): 1.414 -0.277 ----- -3.667 -2.331 1.195 RESID 354 (V): 1.841 ----- ----- ----- -5.446 0.610 RESID 355 (G): 1.669 ----- ----- -3.778 ----- 0.835 RESID 356 (A): -1.001 -0.154 ----- -3.798 -3.815 -0.211 RESID 357 (L): 1.120 -1.633 ----- -0.842 -3.034 0.537 RESID 359 (G): 4.695 ----- ----- -2.194 ----- -1.042 RESID 360 (M): 3.420 ----- ----- ----- -4.672 3.043 RESID 361 (L): -2.508 ----- ----- ----- 0.048 0.026 RESID 362 (N): 1.707 ----- ----- ----- -2.842 -0.184 RESID 363 (A): 2.084 ----- ----- ----- -3.956 -0.224 RESID 364 (E): 0.813 -1.169 ----- -1.852 -4.714 0.340 RESID 365 (A): -1.399 -0.782 ----- -2.343 -2.643 0.301 RESID 366 (L): -1.260 -0.650 ----- -2.211 -2.856 -0.592 RESID 367 (A): -3.235 -0.597 ----- -2.654 -2.235 0.451 RESID 368 (A): 0.135 -0.349 ----- -2.607 -4.041 0.360 RESID 369 (I): 0.356 -1.753 ----- -3.541 -3.014 0.206 RESID 370 (L): -3.123 -0.225 ----- -0.723 ----- -0.301 RESID 371 (N): 5.614 -0.525 ----- -0.159 ----- 0.841 RESID 372 (D): 3.428 -0.203 ----- -2.158 -3.878 0.695 RESID 373 (L): -1.668 -0.070 ----- -3.151 -3.172 -0.397 RESID 374 (F): 5.777 -0.520 ----- -2.140 ----- 1.063 RESID 375 (G): 2.405 ----- ----- -4.621 ----- 0.311 RESID 376 (G): -9.578 ----- ----- 0.130 ----- -0.846 RESID 377 (V): 0.004 -1.176 ----- 1.405 -6.562 0.487 RESID 378 (V): 0.635 -0.200 ----- -3.489 -5.058 0.551 RESID 379 (Y): 4.580 0.534 ----- -3.276 -1.069 -0.288 RESID 380 (A): 3.469 0.146 ----- -3.243 -0.967 -0.193 RESID 381 (G): -0.163 ----- ----- -3.763 ----- 0.304 RESID 382 (I): ----- -0.286 ----- -4.311 -5.389 ----- RESID 383 (D): 3.003 -0.789 ----- 0.744 -4.795 0.317 RESID 384 (T): 1.919 0.186 ----- -3.972 -1.057 0.356 RESID 385 (D): 0.785 ----- ----- ----- -4.228 0.351 RESID 386 (K): ----- ----- ----- ----- -1.979 ----- RESID 387 (H): 1.360 -0.197 ----- -3.099 ----- -0.323 RESID 388 (K): 1.307 ----- ----- ----- -7.046 0.872 RESID 389 (Y): 5.947 ----- ----- ----- 4.057 -0.245 RESID 390 (P): ----- ----- ----- ----- -2.560 ----- RESID 391 (I): -5.074 0.348 ----- -2.100 ----- -1.500 RESID 392 (G): 6.784 ----- ----- -1.963 ----- -0.577 RESID 393 (S): -2.818 -0.024 ----- -3.137 -0.266 -0.595 RESID 394 (G): -0.170 ----- ----- -2.144 ----- 0.206 RESID 395 (R): 2.905 0.106 ----- -4.074 -4.591 0.724 RESID 396 (V): 0.408 1.083 ----- -1.729 -2.576 -0.116 RESID 397 (T): 0.647 ----- ----- ----- -2.649 0.468 RESID 398 (F): 3.497 0.769 ----- -3.285 -2.018 0.592 RESID 399 (N): -1.617 ----- ----- ----- -3.872 0.766 RESID 400 (N): -4.246 0.044 ----- -2.985 ----- -0.601 RESID 401 (Q): 3.154 ----- ----- ----- ----- 0.240 RESID 402 (R): 3.047 -0.153 ----- -1.666 -3.343 -0.413 RESID 403 (S): 3.882 0.793 ----- 0.268 ----- 1.199 RESID 404 (Y): -4.674 -1.057 ----- -4.027 ----- -1.412 RESID 405 (L): 2.432 -0.812 ----- -2.506 -2.215 0.579 RESID 406 (K): 0.576 -0.521 ----- -2.370 -3.124 0.365 RESID 407 (A): 1.595 -1.988 ----- -3.605 -3.039 -0.912 RESID 408 (V): -2.422 -0.656 ----- -3.300 -2.857 -0.008 RESID 409 (S): -0.078 -0.322 ----- -1.988 -3.514 0.067 RESID 410 (A): 0.706 -0.087 ----- -1.547 -3.123 -0.364 RESID 411 (A): -4.024 -0.075 ----- 0.464 -2.422 -1.020 RESID 412 (F): 3.229 -0.004 ----- -2.905 -2.709 1.267 RESID 413 (V): 0.092 ----- ----- ----- -1.970 -0.160 RESID 414 (E): 7.551 0.315 ----- -1.351 -4.152 0.613 RESID 415 (I): 6.234 ----- ----- ----- -2.098 0.179 RESID 416 (K): -0.579 0.299 ----- -2.079 -1.312 0.000 RESID 417 (T): -0.863 0.494 ----- -6.120 -0.204 0.323 RESID 418 (T): -1.984 -0.409 ----- -2.809 -3.288 0.129 RESID 419 (K): 0.012 -0.082 ----- -3.152 -2.283 -0.309 RESID 420 (F): -7.119 0.174 ----- -3.785 -3.406 -0.942 RESID 421 (T): -2.103 0.327 ----- -2.192 -3.512 0.480 RESID 422 (K): 3.461 ----- ----- ----- -2.154 1.168 RESID 423 (K): 9.955 -0.243 ----- -2.298 -6.904 0.215 RESID 424 (V): 5.702 0.343 ----- -3.896 -5.418 0.575 RESID 425 (Q): -0.993 0.054 ----- -1.338 -3.395 -0.454 RESID 426 (I): 3.891 ----- ----- ----- -5.327 0.529 RESID 427 (D): 3.917 0.160 ----- -3.372 -2.342 0.399 DATA CS_STAT_INFO N RMS: 3.818 ppm Count: 188 Average Difference: -1.416 +/- 3.555 ppm DATA CS_STAT_INFO HA RMS: 0.538 ppm Count: 169 Average Difference: 0.217 +/- 0.494 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.921 ppm Count: 146 Average Difference: 2.577 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 3.558 ppm Count: 160 Average Difference: 3.157 +/- 1.645 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 188 Average Difference: -0.098 +/- 0.662 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 119.623 -0.759 RESID 219 (T): HA 5.281 5.281 4.949 0.332 RESID 219 (T): CA 58.257 58.257 62.457 -4.200 RESID 219 (T): CB 68.621 68.621 70.937 -2.316 RESID 219 (T): H 8.401 8.401 8.610 -0.209 RESID 220 (W): N 127.537 127.537 122.425 5.112 RESID 220 (W): CB 30.305 30.305 31.009 -0.704 RESID 220 (W): H 9.110 9.110 9.172 -0.062 RESID 221 (S): N 122.817 122.817 116.716 6.101 RESID 221 (S): HA 4.918 4.918 3.727 1.191 RESID 221 (S): CA 52.565 52.565 58.372 -5.807 RESID 221 (S): CB 61.639 61.639 62.413 -0.774 RESID 221 (S): H 7.608 7.608 8.385 -0.777 RESID 222 (G): N 110.307 110.307 104.732 5.575 RESID 222 (G): CA 42.022 42.022 44.327 -2.305 RESID 222 (G): H 5.867 5.867 6.527 -0.660 RESID 223 (Q): N 120.227 120.227 114.901 5.326 RESID 223 (Q): HA 4.436 4.436 3.867 0.569 RESID 223 (Q): CA 51.100 51.100 56.023 -4.923 RESID 223 (Q): CB 27.570 27.570 26.977 0.593 RESID 223 (Q): H 8.123 8.123 7.890 0.233 RESID 224 (L): N 125.745 125.745 116.679 9.066 RESID 224 (L): HA 4.467 4.467 4.437 0.030 RESID 224 (L): CA 50.060 50.060 55.535 -5.475 RESID 224 (L): CB 36.893 36.893 40.212 -3.319 RESID 224 (L): H 8.683 8.683 7.912 0.771 RESID 225 (P): HA 4.277 4.277 4.600 -0.323 RESID 225 (P): CA 59.348 59.348 61.535 -2.187 RESID 225 (P): CB 31.332 31.332 30.911 0.421 RESID 226 (P): HA 4.212 4.212 4.609 -0.397 RESID 226 (P): CA 59.552 59.552 62.149 -2.597 RESID 226 (P): CB 28.575 28.575 33.707 -5.132 RESID 227 (R): N 122.257 122.257 116.530 5.727 RESID 227 (R): HA 4.026 4.026 4.587 -0.561 RESID 227 (R): CA 51.800 51.800 56.421 -4.621 RESID 227 (R): CB 27.425 27.425 31.614 -4.189 RESID 227 (R): H 8.242 8.242 8.658 -0.416 RESID 228 (N): N 122.350 122.350 116.981 5.369 RESID 228 (N): CB 36.230 36.230 38.921 -2.691 RESID 228 (N): H 8.118 8.118 8.114 0.004 RESID 229 (Y): N 121.595 121.595 117.068 4.527 RESID 229 (Y): CB 36.457 36.457 38.330 -1.873 RESID 229 (Y): H 7.980 7.980 7.326 0.654 RESID 230 (K): N 124.331 124.331 120.969 3.362 RESID 230 (K): H 8.493 8.493 8.679 -0.186 RESID 231 (N): CB 35.391 35.391 37.391 -2.000 RESID 232 (P): HA 3.959 3.959 4.293 -0.334 RESID 232 (P): CA 60.032 60.032 64.877 -4.845 RESID 233 (I): N 121.736 121.736 114.662 7.074 RESID 233 (I): HA 3.975 3.975 4.019 -0.044 RESID 233 (I): CA 56.870 56.870 59.024 -2.154 RESID 233 (I): CB 36.395 36.395 40.058 -3.663 RESID 233 (I): H 7.109 7.109 7.537 -0.428 RESID 234 (Y): N 127.901 127.901 118.420 9.481 RESID 234 (Y): HA 5.062 5.062 5.120 -0.058 RESID 234 (Y): CA 55.705 55.705 57.003 -1.298 RESID 234 (Y): CB 37.805 37.805 41.524 -3.719 RESID 234 (Y): H 9.341 9.341 8.649 0.692 RESID 235 (S): N 111.601 111.601 114.124 -2.523 RESID 235 (S): H 8.721 8.721 8.622 0.099 RESID 236 (C): N 124.914 124.914 119.539 5.375 RESID 236 (C): HA 4.154 4.154 4.745 -0.591 RESID 236 (C): CA 59.700 59.700 56.948 2.752 RESID 236 (C): CB 24.610 24.610 28.781 -4.171 RESID 236 (C): H 8.971 8.971 7.488 1.483 RESID 237 (K): N 122.800 122.800 121.046 1.754 RESID 237 (K): HA 4.304 4.304 4.193 0.111 RESID 237 (K): CA 51.609 51.609 57.356 -5.747 RESID 237 (K): H 8.362 8.362 8.576 -0.214 RESID 238 (V): N 121.559 121.559 116.729 4.830 RESID 238 (V): HA 5.234 5.234 4.413 0.821 RESID 238 (V): CB 33.107 33.107 35.343 -2.236 RESID 238 (V): H 8.880 8.880 7.643 1.237 RESID 239 (F): N 127.003 127.003 125.884 1.119 RESID 239 (F): H 7.406 7.406 8.296 -0.890 RESID 240 (L): N 128.555 128.555 122.137 6.418 RESID 240 (L): HA 5.143 5.143 5.214 -0.071 RESID 240 (L): CA 49.556 49.556 53.681 -4.125 RESID 240 (L): CB 41.336 41.336 45.702 -4.366 RESID 240 (L): H 8.131 8.131 7.902 0.229 RESID 241 (G): N 108.779 108.779 110.958 -2.179 RESID 241 (G): CA 41.260 41.260 45.791 -4.531 RESID 241 (G): H 9.078 9.078 8.140 0.938 RESID 242 (G): N 112.950 112.950 106.255 6.695 RESID 242 (G): CA 43.174 43.174 44.951 -1.777 RESID 242 (G): H 8.119 8.119 8.346 -0.227 RESID 243 (V): N 114.959 114.959 116.689 -1.730 RESID 243 (V): HA 3.950 3.950 4.329 -0.379 RESID 243 (V): CA 56.800 56.800 58.018 -1.218 RESID 243 (V): CB 28.034 28.034 31.407 -3.373 RESID 243 (V): H 7.480 7.480 7.363 0.117 RESID 244 (P): HA 3.801 3.801 4.496 -0.695 RESID 244 (P): CA 60.448 60.448 63.993 -3.545 RESID 245 (W): N 122.449 122.449 119.197 3.252 RESID 245 (W): HA 4.232 4.232 4.867 -0.635 RESID 245 (W): CA 55.336 55.336 55.355 -0.019 RESID 245 (W): CB 25.386 25.386 31.013 -5.627 RESID 245 (W): H 7.847 7.847 6.934 0.913 RESID 246 (D): N 116.494 116.494 116.358 0.136 RESID 246 (D): HA 4.313 4.313 4.950 -0.637 RESID 246 (D): CA 49.500 49.500 53.962 -4.462 RESID 246 (D): CB 35.471 35.471 43.054 -7.583 RESID 246 (D): H 7.953 7.953 8.268 -0.315 RESID 247 (I): N 122.767 122.767 115.297 7.470 RESID 247 (I): HA 4.058 4.058 4.556 -0.498 RESID 247 (I): CA 56.600 56.600 59.209 -2.609 RESID 247 (I): CB 36.332 36.332 40.169 -3.837 RESID 247 (I): H 7.077 7.077 8.378 -1.301 RESID 248 (T): N 112.724 112.724 117.382 -4.658 RESID 248 (T): H 7.198 7.198 8.073 -0.875 RESID 249 (E): N 122.618 122.618 126.919 -4.301 RESID 249 (E): HA 3.882 3.882 3.811 0.071 RESID 249 (E): CA 58.000 58.000 59.334 -1.334 RESID 249 (E): CB 27.030 27.030 28.844 -1.814 RESID 249 (E): H 9.308 9.308 8.714 0.594 RESID 250 (A): N 120.000 120.000 121.485 -1.485 RESID 250 (A): HA 4.008 4.008 4.174 -0.166 RESID 250 (A): CA 52.000 52.000 54.134 -2.134 RESID 250 (A): CB 15.057 15.057 18.163 -3.106 RESID 250 (A): H 8.484 8.484 8.205 0.279 RESID 251 (G): N 107.042 107.042 106.394 0.648 RESID 251 (G): CA 44.257 44.257 46.648 -2.391 RESID 251 (G): H 7.841 7.841 7.722 0.119 RESID 252 (L): N 124.962 124.962 122.374 2.588 RESID 252 (L): HA 3.997 3.997 4.213 -0.216 RESID 252 (L): CA 55.660 55.660 56.844 -1.184 RESID 252 (L): CB 39.869 39.869 42.193 -2.324 RESID 252 (L): H 8.097 8.097 7.357 0.740 RESID 253 (V): N 121.233 121.233 118.576 2.657 RESID 253 (V): HA 3.403 3.403 3.293 0.110 RESID 253 (V): CA 64.418 64.418 65.531 -1.113 RESID 253 (V): CB 28.637 28.637 31.490 -2.853 RESID 253 (V): H 8.739 8.739 7.546 1.193 RESID 254 (N): N 116.255 116.255 116.171 0.084 RESID 254 (N): HA 4.215 4.215 4.633 -0.418 RESID 254 (N): CA 53.200 53.200 55.727 -2.527 RESID 254 (N): CB 35.334 35.334 38.600 -3.266 RESID 254 (N): H 8.414 8.414 8.190 0.224 RESID 255 (T): N 115.375 115.375 116.484 -1.109 RESID 255 (T): HA 3.776 3.776 4.262 -0.486 RESID 255 (T): CA 63.571 63.571 65.023 -1.452 RESID 255 (T): CB 66.152 66.152 69.650 -3.498 RESID 255 (T): H 7.546 7.546 7.478 0.068 RESID 256 (F): N 115.027 115.027 116.487 -1.460 RESID 256 (F): CB 37.505 37.505 38.669 -1.164 RESID 256 (F): H 7.652 7.652 6.952 0.700 RESID 257 (R): N 121.388 121.388 120.894 0.494 RESID 257 (R): HA 4.641 4.641 4.638 0.003 RESID 257 (R): CB 25.500 25.500 31.934 -6.434 RESID 257 (R): H 8.636 8.636 8.368 0.268 RESID 258 (V): N 116.444 116.444 120.378 -3.934 RESID 258 (V): HA 3.741 3.741 3.780 -0.039 RESID 258 (V): CA 60.412 60.412 64.977 -4.565 RESID 258 (V): CB 27.681 27.681 30.834 -3.153 RESID 258 (V): H 6.779 6.779 8.062 -1.283 RESID 259 (F): N 119.712 119.712 117.745 1.967 RESID 259 (F): HA 4.460 4.460 4.719 -0.259 RESID 259 (F): CB 35.648 35.648 39.410 -3.762 RESID 259 (F): H 7.583 7.583 7.914 -0.331 RESID 260 (G): N 110.209 110.209 106.195 4.014 RESID 260 (G): CA 41.405 41.405 44.402 -2.997 RESID 260 (G): H 7.589 7.589 7.456 0.133 RESID 261 (S): N 113.085 113.085 116.021 -2.936 RESID 261 (S): HA 4.257 4.257 4.540 -0.283 RESID 261 (S): CA 57.130 57.130 58.829 -1.699 RESID 261 (S): CB 60.391 60.391 63.177 -2.786 RESID 261 (S): H 8.002 8.002 8.374 -0.372 RESID 262 (L): N 124.036 124.036 121.934 2.102 RESID 262 (L): CB 41.152 41.152 45.656 -4.504 RESID 262 (L): H 8.232 8.232 8.108 0.124 RESID 263 (S): N 114.139 114.139 113.475 0.664 RESID 263 (S): HA 4.404 4.404 4.901 -0.497 RESID 263 (S): CA 54.057 54.057 57.465 -3.408 RESID 263 (S): CB 62.986 62.986 67.286 -4.300 RESID 263 (S): H 8.018 8.018 8.850 -0.832 RESID 264 (V): N 120.516 120.516 120.400 0.116 RESID 264 (V): HA 4.607 4.607 4.320 0.287 RESID 264 (V): CB 31.290 31.290 34.559 -3.269 RESID 264 (V): H 8.483 8.483 8.453 0.030 RESID 265 (E): N 124.416 124.416 126.782 -2.366 RESID 265 (E): HA 4.359 4.359 5.032 -0.673 RESID 265 (E): CA 51.600 51.600 55.341 -3.741 RESID 265 (E): CB 31.000 31.000 33.506 -2.506 RESID 265 (E): H 8.766 8.766 8.429 0.337 RESID 268 (G): N 111.903 111.903 109.314 2.589 RESID 268 (G): H 8.817 8.817 8.679 0.138 RESID 269 (K): N 125.582 125.582 117.716 7.866 RESID 269 (K): HA 3.926 3.926 4.255 -0.329 RESID 269 (K): CA 55.757 55.757 56.462 -0.705 RESID 269 (K): H 7.822 7.822 7.530 0.292 RESID 270 (D): N 116.649 116.649 118.313 -1.664 RESID 270 (D): HA 4.444 4.444 4.684 -0.240 RESID 270 (D): CA 50.535 50.535 53.136 -2.601 RESID 270 (D): CB 37.500 37.500 42.240 -4.740 RESID 270 (D): H 8.057 8.057 7.391 0.666 RESID 271 (G): N 109.457 109.457 110.693 -1.236 RESID 271 (G): CA 43.301 43.301 44.703 -1.402 RESID 271 (G): H 7.676 7.676 8.414 -0.738 RESID 272 (K): N 125.251 125.251 120.260 4.991 RESID 272 (K): HA 3.957 3.957 4.120 -0.163 RESID 272 (K): CA 54.500 54.500 55.998 -1.498 RESID 272 (K): CB 30.225 30.225 32.730 -2.505 RESID 272 (K): H 8.541 8.541 8.361 0.180 RESID 273 (H): N 117.100 117.100 117.220 -0.120 RESID 273 (H): HA 5.104 5.104 4.449 0.655 RESID 273 (H): CA 50.422 50.422 55.654 -5.232 RESID 273 (H): CB 27.157 27.157 28.016 -0.859 RESID 273 (H): H 8.300 8.300 8.657 -0.357 RESID 274 (P): CB 29.097 29.097 32.202 -3.105 RESID 275 (R): N 119.291 119.291 115.701 3.590 RESID 275 (R): HA 4.483 4.483 4.459 0.024 RESID 275 (R): CB 28.772 28.772 28.123 0.649 RESID 275 (R): H 8.462 8.462 8.335 0.127 RESID 276 (C): N 118.200 118.200 120.718 -2.518 RESID 276 (C): CB 26.419 26.419 30.529 -4.110 RESID 276 (C): H 7.761 7.761 7.800 -0.039 RESID 277 (P): HA 4.109 4.109 5.105 -0.996 RESID 277 (P): CA 60.725 60.725 62.091 -1.366 RESID 279 (K): N 118.721 118.721 117.517 1.204 RESID 279 (K): CB 30.831 30.831 33.892 -3.061 RESID 279 (K): H 7.631 7.631 7.183 0.448 RESID 280 (G): N 107.027 107.027 106.140 0.887 RESID 280 (G): H 7.666 7.666 8.348 -0.682 RESID 281 (Y): N 116.436 116.436 121.534 -5.098 RESID 281 (Y): HA 5.322 5.322 5.157 0.165 RESID 281 (Y): CA 52.118 52.118 57.490 -5.372 RESID 281 (Y): CB 38.957 38.957 40.233 -1.276 RESID 281 (Y): H 6.933 6.933 7.578 -0.645 RESID 282 (V): N 113.158 113.158 121.398 -8.240 RESID 282 (V): CB 32.278 32.278 34.954 -2.676 RESID 282 (V): H 8.070 8.070 8.528 -0.458 RESID 283 (Y): N 117.748 117.748 118.201 -0.453 RESID 283 (Y): CB 38.000 38.000 39.652 -1.652 RESID 283 (Y): H 8.730 8.730 7.595 1.135 RESID 284 (L): N 120.239 120.239 120.126 0.113 RESID 284 (L): CB 39.032 39.032 45.740 -6.708 RESID 284 (L): H 8.609 8.609 8.593 0.016 RESID 285 (V): N 122.272 122.272 115.393 6.879 RESID 285 (V): HA 3.995 3.995 4.201 -0.206 RESID 285 (V): CA 58.300 58.300 60.434 -2.134 RESID 285 (V): CB 28.109 28.109 34.634 -6.525 RESID 285 (V): H 8.476 8.476 8.551 -0.075 RESID 286 (F): N 128.522 128.522 117.598 10.924 RESID 286 (F): CB 36.752 36.752 39.607 -2.855 RESID 286 (F): H 8.632 8.632 8.489 0.143 RESID 287 (E): N 120.283 120.283 121.945 -1.662 RESID 287 (E): HA 3.922 3.922 4.321 -0.399 RESID 287 (E): CA 56.105 56.105 56.172 -0.067 RESID 287 (E): CB 27.479 27.479 27.801 -0.322 RESID 287 (E): H 7.759 7.759 8.468 -0.709 RESID 288 (L): N 116.969 116.969 120.644 -3.675 RESID 288 (L): HA 4.698 4.698 3.845 0.853 RESID 288 (L): CB 42.332 42.332 41.124 1.208 RESID 288 (L): H 8.334 8.334 8.152 0.182 RESID 289 (E): N 126.093 126.093 116.412 9.681 RESID 289 (E): HA 3.700 3.700 4.445 -0.745 RESID 289 (E): CA 57.392 57.392 57.573 -0.181 RESID 289 (E): CB 25.459 25.459 31.686 -6.227 RESID 289 (E): H 8.531 8.531 7.653 0.878 RESID 290 (K): N 117.668 117.668 119.875 -2.207 RESID 290 (K): HA 3.767 3.767 4.338 -0.571 RESID 290 (K): CA 55.988 55.988 58.863 -2.875 RESID 290 (K): CB 28.619 28.619 32.710 -4.091 RESID 290 (K): H 8.156 8.156 7.576 0.580 RESID 291 (S): N 116.698 116.698 116.305 0.393 RESID 291 (S): HA 3.907 3.907 4.519 -0.612 RESID 291 (S): CA 58.720 58.720 60.574 -1.854 RESID 291 (S): CB 60.000 60.000 63.081 -3.081 RESID 291 (S): H 7.469 7.469 8.061 -0.592 RESID 292 (V): N 121.069 121.069 121.523 -0.454 RESID 292 (V): HA 2.578 2.578 3.472 -0.894 RESID 292 (V): CA 63.360 63.360 64.776 -1.416 RESID 292 (V): CB 28.330 28.330 30.638 -2.308 RESID 292 (V): H 6.979 6.979 7.200 -0.221 RESID 293 (R): N 117.043 117.043 120.063 -3.020 RESID 293 (R): HA 3.327 3.327 4.014 -0.687 RESID 293 (R): CA 57.064 57.064 59.127 -2.063 RESID 293 (R): CB 26.557 26.557 29.911 -3.354 RESID 293 (R): H 6.697 6.697 7.396 -0.699 RESID 294 (S): N 115.787 115.787 115.058 0.729 RESID 294 (S): HA 4.024 4.024 4.177 -0.153 RESID 294 (S): CA 58.715 58.715 61.316 -2.602 RESID 294 (S): CB 59.891 59.891 63.173 -3.282 RESID 294 (S): H 7.754 7.754 7.706 0.048 RESID 295 (L): N 125.452 125.452 121.605 3.847 RESID 295 (L): HA 2.587 2.587 3.685 -1.098 RESID 295 (L): CA 54.505 54.505 56.971 -2.466 RESID 295 (L): CB 37.195 37.195 41.551 -4.356 RESID 295 (L): H 7.498 7.498 7.277 0.221 RESID 296 (L): N 117.897 117.897 115.900 1.997 RESID 296 (L): HA 3.615 3.615 4.069 -0.454 RESID 296 (L): CA 55.000 55.000 56.610 -1.610 RESID 296 (L): CB 36.579 36.579 41.401 -4.822 RESID 296 (L): H 7.912 7.912 7.332 0.580 RESID 297 (Q): N 117.700 117.700 115.430 2.270 RESID 297 (Q): HA 4.035 4.035 4.346 -0.311 RESID 297 (Q): CA 55.067 55.067 56.392 -1.325 RESID 297 (Q): CB 25.551 25.551 29.539 -3.988 RESID 297 (Q): H 7.425 7.425 7.390 0.035 RESID 298 (A): N 121.364 121.364 121.710 -0.346 RESID 298 (A): HA 4.517 4.517 4.350 0.167 RESID 298 (A): CA 49.605 49.605 52.688 -3.083 RESID 298 (A): CB 17.166 17.166 19.994 -2.828 RESID 298 (A): H 7.457 7.457 7.324 0.133 RESID 299 (C): N 117.683 117.683 118.703 -1.020 RESID 299 (C): HA 4.891 4.891 3.945 0.946 RESID 299 (C): H 7.300 7.300 8.000 -0.700 RESID 300 (S): N 118.007 118.007 114.188 3.819 RESID 300 (S): CB 61.478 61.478 65.484 -4.006 RESID 300 (S): H 9.383 9.383 8.421 0.962 RESID 301 (H): N 120.843 120.843 120.239 0.604 RESID 301 (H): HA 4.989 4.989 4.738 0.251 RESID 301 (H): CA 52.766 52.766 55.346 -2.580 RESID 301 (H): CB 28.152 28.152 32.807 -4.655 RESID 301 (H): H 8.381 8.381 8.591 -0.210 RESID 302 (D): N 125.287 125.287 123.791 1.496 RESID 302 (D): HA 4.817 4.817 4.774 0.043 RESID 302 (D): CA 48.413 48.413 51.942 -3.529 RESID 302 (D): CB 38.405 38.405 42.908 -4.503 RESID 302 (D): H 8.505 8.505 7.466 1.039 RESID 303 (P): HA 4.278 4.278 4.459 -0.181 RESID 303 (P): CA 60.652 60.652 62.951 -2.299 RESID 303 (P): CB 29.066 29.066 31.046 -1.980 RESID 304 (L): N 120.962 120.962 117.323 3.639 RESID 304 (L): HA 4.224 4.224 4.044 0.180 RESID 304 (L): CA 51.800 51.800 55.575 -3.775 RESID 304 (L): CB 38.729 38.729 41.021 -2.292 RESID 304 (L): H 8.142 8.142 7.169 0.973 RESID 305 (S): N 117.041 117.041 113.846 3.195 RESID 305 (S): CB 60.600 60.600 63.311 -2.711 RESID 305 (S): H 7.552 7.552 8.148 -0.596 RESID 306 (P): HA 4.289 4.289 4.560 -0.271 RESID 306 (P): CA 61.348 61.348 64.281 -2.933 RESID 306 (P): CB 28.936 28.936 31.887 -2.951 RESID 307 (D): N 117.212 117.212 117.401 -0.189 RESID 307 (D): HA 4.448 4.448 4.691 -0.243 RESID 307 (D): CA 51.351 51.351 54.086 -2.735 RESID 307 (D): CB 38.105 38.105 41.102 -2.997 RESID 307 (D): H 7.952 7.952 7.728 0.224 RESID 308 (G): N 108.572 108.572 107.608 0.964 RESID 308 (G): CA 43.120 43.120 46.505 -3.385 RESID 308 (G): H 7.953 7.953 8.027 -0.074 RESID 309 (L): N 121.447 121.447 111.606 9.841 RESID 309 (L): HA 4.311 4.311 4.957 -0.646 RESID 309 (L): CA 51.650 51.650 51.847 -0.197 RESID 309 (L): CB 39.532 39.532 43.743 -4.212 RESID 309 (L): H 7.780 7.780 7.141 0.639 RESID 310 (S): N 116.971 116.971 113.592 3.379 RESID 310 (S): HA 4.406 4.406 4.785 -0.379 RESID 310 (S): CA 55.048 55.048 57.678 -2.631 RESID 310 (S): CB 61.180 61.180 66.106 -4.926 RESID 310 (S): H 8.039 8.039 8.222 -0.183 RESID 311 (E): N 122.896 122.896 121.355 1.541 RESID 311 (E): CB 29.305 29.305 33.191 -3.886 RESID 311 (E): H 8.209 8.209 8.265 -0.056 RESID 312 (Y): N 122.736 122.736 119.135 3.601 RESID 312 (Y): HA 5.114 5.114 5.026 0.088 RESID 312 (Y): CA 54.166 54.166 57.573 -3.407 RESID 312 (Y): CB 37.905 37.905 40.380 -2.475 RESID 312 (Y): H 8.540 8.540 8.316 0.224 RESID 313 (Y): N 118.915 118.915 118.460 0.455 RESID 313 (Y): HA 5.110 5.110 5.359 -0.249 RESID 313 (Y): CA 54.492 54.492 57.046 -2.554 RESID 313 (Y): H 8.616 8.616 8.814 -0.198 RESID 314 (F): N 125.367 125.367 120.637 4.730 RESID 314 (F): HA 5.546 5.546 4.858 0.688 RESID 314 (F): CA 54.083 54.083 56.303 -2.220 RESID 314 (F): H 9.480 9.480 9.378 0.102 RESID 315 (K): N 127.412 127.412 121.910 5.502 RESID 315 (K): HA 4.969 4.969 4.358 0.611 RESID 315 (K): CA 53.717 53.717 55.103 -1.387 RESID 315 (K): CB 30.210 30.210 34.485 -4.275 RESID 315 (K): H 7.404 7.404 7.599 -0.195 RESID 316 (M): N 122.537 122.537 118.108 4.429 RESID 316 (M): CB 33.595 33.595 33.410 0.185 RESID 316 (M): H 8.668 8.668 8.654 0.014 RESID 317 (S): N 115.991 115.991 115.057 0.934 RESID 317 (S): HA 4.811 4.811 4.693 0.118 RESID 317 (S): CA 54.400 54.400 56.847 -2.447 RESID 317 (S): CB 62.700 62.700 64.409 -1.709 RESID 317 (S): H 8.261 8.261 7.882 0.379 RESID 318 (S): N 119.351 119.351 121.117 -1.766 RESID 318 (S): H 8.712 8.712 8.834 -0.122 RESID 320 (R): N 116.241 116.241 117.882 -1.641 RESID 320 (R): HA 4.173 4.173 4.453 -0.280 RESID 320 (R): CA 53.343 53.343 56.975 -3.632 RESID 320 (R): CB 26.678 26.678 31.505 -4.827 RESID 320 (R): H 8.467 8.467 8.258 0.209 RESID 321 (M): N 119.464 119.464 118.394 1.070 RESID 321 (M): CB 30.305 30.305 33.457 -3.152 RESID 321 (M): H 7.657 7.657 7.578 0.079 RESID 322 (R): N 123.100 123.100 119.666 3.434 RESID 322 (R): H 8.239 8.239 8.405 -0.166 RESID 323 (C): N 119.900 119.900 114.756 5.144 RESID 323 (C): HA 4.062 4.062 4.849 -0.787 RESID 323 (C): CA 55.848 55.848 58.345 -2.497 RESID 323 (C): CB 24.344 24.344 28.397 -4.053 RESID 323 (C): H 8.335 8.335 8.297 0.038 RESID 324 (K): N 126.400 126.400 123.129 3.271 RESID 324 (K): HA 4.339 4.339 4.326 0.013 RESID 324 (K): CA 51.770 51.770 56.659 -4.889 RESID 324 (K): CB 31.952 31.952 33.099 -1.147 RESID 324 (K): H 8.687 8.687 7.984 0.703 RESID 325 (E): N 126.339 126.339 125.838 0.501 RESID 325 (E): CB 27.457 27.457 30.727 -3.270 RESID 325 (E): H 8.612 8.612 8.402 0.210 RESID 326 (V): N 124.540 124.540 118.786 5.754 RESID 326 (V): HA 4.598 4.598 4.436 0.162 RESID 326 (V): CB 31.062 31.062 36.576 -5.514 RESID 326 (V): H 9.125 9.125 8.830 0.295 RESID 327 (Q): N 126.554 126.554 123.316 3.238 RESID 327 (Q): CB 26.648 26.648 31.293 -4.645 RESID 327 (Q): H 8.843 8.843 8.420 0.423 RESID 328 (V): N 128.378 128.378 114.541 13.837 RESID 328 (V): CB 28.740 28.740 36.165 -7.425 RESID 328 (V): H 8.404 8.404 8.666 -0.262 RESID 329 (I): N 127.033 127.033 115.650 11.383 RESID 329 (I): HA 5.034 5.034 4.923 0.111 RESID 329 (I): CB 35.900 35.900 40.982 -5.082 RESID 329 (I): H 9.475 9.475 8.098 1.377 RESID 330 (P): HA 5.209 5.209 5.003 0.206 RESID 330 (P): CA 59.600 59.600 62.073 -2.473 RESID 331 (W): N 120.805 120.805 121.967 -1.162 RESID 331 (W): CB 29.589 29.589 30.001 -0.412 RESID 331 (W): H 10.250 10.250 8.281 1.969 RESID 332 (V): N 130.500 130.500 127.560 2.940 RESID 332 (V): HA 4.886 4.886 4.287 0.599 RESID 332 (V): CA 57.871 57.871 61.259 -3.388 RESID 332 (V): CB 28.900 28.900 33.018 -4.118 RESID 332 (V): H 7.842 7.842 8.363 -0.521 RESID 333 (L): N 125.955 125.955 127.857 -1.902 RESID 333 (L): HA 4.080 4.080 4.297 -0.217 RESID 333 (L): CA 55.500 55.500 57.557 -2.057 RESID 333 (L): CB 37.573 37.573 42.098 -4.525 RESID 333 (L): H 8.452 8.452 9.055 -0.603 RESID 334 (A): N 120.741 120.741 119.373 1.368 RESID 334 (A): HA 4.096 4.096 4.215 -0.119 RESID 334 (A): CA 51.210 51.210 53.377 -2.167 RESID 334 (A): CB 15.908 15.908 18.290 -2.382 RESID 334 (A): H 7.952 7.952 8.405 -0.453 RESID 335 (D): N 116.263 116.263 116.097 0.166 RESID 335 (D): HA 4.921 4.921 4.610 0.311 RESID 335 (D): CA 52.320 52.320 54.477 -2.157 RESID 335 (D): H 7.677 7.677 7.901 -0.224 RESID 336 (S): N 113.949 113.949 112.766 1.183 RESID 336 (S): CB 61.415 61.415 65.609 -4.194 RESID 336 (S): H 7.891 7.891 8.075 -0.184 RESID 337 (N): N 117.100 117.100 117.688 -0.588 RESID 337 (N): HA 5.250 5.250 5.274 -0.024 RESID 337 (N): CA 50.433 50.433 52.978 -2.545 RESID 337 (N): CB 41.491 41.491 41.920 -0.429 RESID 337 (N): H 7.434 7.434 7.880 -0.446 RESID 338 (F): N 121.800 121.800 119.759 2.041 RESID 338 (F): CB 38.609 38.609 42.947 -4.338 RESID 338 (F): H 8.619 8.619 8.699 -0.080 RESID 339 (V): N 127.256 127.256 120.180 7.076 RESID 339 (V): HA 4.056 4.056 4.335 -0.279 RESID 339 (V): CA 57.700 57.700 59.407 -1.708 RESID 339 (V): CB 30.120 30.120 33.710 -3.590 RESID 339 (V): H 7.764 7.764 7.455 0.309 RESID 340 (R): N 126.521 126.521 124.833 1.688 RESID 340 (R): HA 3.806 3.806 4.480 -0.674 RESID 340 (R): CA 54.556 54.556 55.037 -0.481 RESID 340 (R): CB 28.252 28.252 31.381 -3.129 RESID 340 (R): H 7.732 7.732 8.465 -0.733 RESID 341 (S): N 112.448 112.448 114.483 -2.035 RESID 341 (S): HA 4.809 4.809 5.002 -0.193 RESID 341 (S): CA 51.743 51.743 54.682 -2.939 RESID 341 (S): CB 61.450 61.450 64.583 -3.133 RESID 341 (S): H 7.501 7.501 7.508 -0.007 RESID 342 (P): HA 4.146 4.146 4.338 -0.192 RESID 342 (P): CA 60.820 60.820 64.488 -3.668 RESID 342 (P): CB 29.078 29.078 31.615 -2.537 RESID 343 (S): N 113.854 113.854 112.398 1.456 RESID 343 (S): HA 4.182 4.182 4.309 -0.127 RESID 343 (S): CA 55.912 55.912 57.917 -2.005 RESID 343 (S): CB 57.500 57.500 63.568 -6.068 RESID 343 (S): H 8.012 8.012 7.537 0.474 RESID 344 (Q): HA 3.729 3.729 3.950 -0.221 RESID 344 (Q): CA 54.023 54.023 56.712 -2.689 RESID 345 (R): N 122.400 122.400 118.877 3.523 RESID 345 (R): HA 4.128 4.128 4.287 -0.159 RESID 345 (R): CA 52.652 52.652 55.612 -2.960 RESID 345 (R): CB 28.152 28.152 31.662 -3.510 RESID 345 (R): H 8.146 8.146 8.112 0.034 RESID 346 (L): N 126.187 126.187 118.681 7.506 RESID 346 (L): HA 4.087 4.087 4.461 -0.374 RESID 346 (L): CA 50.752 50.752 54.190 -3.438 RESID 346 (L): CB 37.727 37.727 45.322 -7.595 RESID 346 (L): H 8.394 8.394 8.088 0.306 RESID 347 (D): N 125.035 125.035 120.503 4.532 RESID 347 (D): HA 3.891 3.891 4.956 -1.065 RESID 347 (D): CA 48.457 48.457 51.724 -3.267 RESID 347 (D): CB 39.439 39.439 41.608 -2.169 RESID 347 (D): H 7.647 7.647 8.381 -0.734 RESID 348 (P): HA 4.007 4.007 4.300 -0.293 RESID 348 (P): CA 62.347 62.347 63.734 -1.387 RESID 349 (S): N 113.510 113.510 111.166 2.344 RESID 349 (S): HA 4.175 4.175 3.905 0.270 RESID 349 (S): CA 57.172 57.172 59.568 -2.396 RESID 349 (S): H 8.291 8.291 8.704 -0.413 RESID 350 (R): N 120.040 120.040 120.230 -0.190 RESID 350 (R): HA 3.622 3.622 4.431 -0.809 RESID 350 (R): CA 51.600 51.600 54.139 -2.539 RESID 350 (R): CB 27.914 27.914 27.534 0.380 RESID 350 (R): H 7.203 7.203 8.088 -0.885 RESID 351 (T): N 118.200 118.200 113.763 4.437 RESID 351 (T): HA 4.510 4.510 5.364 -0.854 RESID 351 (T): CA 58.805 58.805 59.871 -1.066 RESID 351 (T): CB 67.675 67.675 71.062 -3.387 RESID 351 (T): H 7.157 7.157 7.789 -0.632 RESID 352 (V): N 118.051 118.051 117.528 0.523 RESID 352 (V): HA 5.066 5.066 4.652 0.414 RESID 352 (V): CA 55.550 55.550 59.390 -3.840 RESID 352 (V): CB 30.362 30.362 34.298 -3.936 RESID 352 (V): H 9.381 9.381 8.082 1.299 RESID 353 (F): N 124.450 124.450 124.204 0.246 RESID 353 (F): HA 4.925 4.925 5.113 -0.188 RESID 353 (F): CA 53.600 53.600 57.849 -4.249 RESID 353 (F): CB 38.992 38.992 40.911 -1.919 RESID 353 (F): H 9.310 9.310 8.250 1.060 RESID 354 (V): N 126.588 126.588 126.054 0.534 RESID 354 (V): CB 29.794 29.794 35.664 -5.870 RESID 354 (V): H 8.226 8.226 7.996 0.230 RESID 355 (G): N 113.064 113.064 111.728 1.336 RESID 355 (G): CA 40.400 40.400 44.962 -4.562 RESID 355 (G): H 8.953 8.953 8.411 0.542 RESID 356 (A): N 119.100 119.100 120.198 -1.098 RESID 356 (A): HA 3.867 3.867 4.027 -0.160 RESID 356 (A): CA 49.376 49.376 53.555 -4.179 RESID 356 (A): CB 13.912 13.912 17.755 -3.843 RESID 356 (A): H 8.297 8.297 8.609 -0.312 RESID 357 (L): N 114.579 114.579 114.712 -0.133 RESID 357 (L): HA 3.568 3.568 4.541 -0.973 RESID 357 (L): CA 52.572 52.572 54.439 -1.867 RESID 357 (L): CB 39.000 39.000 42.866 -3.866 RESID 357 (L): H 7.797 7.797 7.297 0.500 RESID 359 (G): N 116.445 116.445 105.465 10.980 RESID 359 (G): CA 43.900 43.900 46.400 -2.500 RESID 359 (G): H 8.041 8.041 8.874 -0.833 RESID 360 (M): N 119.793 119.793 115.383 4.410 RESID 360 (M): CB 29.357 29.357 34.520 -5.163 RESID 360 (M): H 9.831 9.831 6.481 3.350 RESID 361 (L): N 118.702 118.702 125.180 -6.478 RESID 361 (L): CB 39.959 39.959 40.849 -0.890 RESID 361 (L): H 7.428 7.428 7.149 0.279 RESID 362 (N): N 117.397 117.397 119.280 -1.883 RESID 362 (N): CB 36.157 36.157 38.684 -2.527 RESID 362 (N): H 7.258 7.258 7.722 -0.464 RESID 363 (A): N 122.300 122.300 119.930 2.370 RESID 363 (A): CB 14.500 14.500 18.565 -4.065 RESID 363 (A): H 8.303 8.303 7.977 0.326 RESID 364 (E): N 119.315 119.315 117.876 1.439 RESID 364 (E): HA 2.756 2.756 3.042 -0.286 RESID 364 (E): CA 56.290 56.290 58.078 -1.788 RESID 364 (E): CB 24.819 24.819 29.247 -4.428 RESID 364 (E): H 8.105 8.105 8.325 -0.220 RESID 365 (A): N 120.919 120.919 122.291 -1.372 RESID 365 (A): HA 3.507 3.507 4.129 -0.622 RESID 365 (A): CA 52.305 52.305 54.447 -2.142 RESID 365 (A): CB 16.307 16.307 18.525 -2.218 RESID 365 (A): H 7.828 7.828 7.553 0.275 RESID 366 (L): N 117.679 117.679 118.543 -0.864 RESID 366 (L): HA 3.515 3.515 3.953 -0.438 RESID 366 (L): CA 54.761 54.761 57.315 -2.554 RESID 366 (L): CB 39.200 39.200 41.703 -2.503 RESID 366 (L): H 7.688 7.688 7.824 -0.136 RESID 367 (A): N 117.600 117.600 120.119 -2.519 RESID 367 (A): HA 3.534 3.534 3.954 -0.420 RESID 367 (A): CA 51.844 51.844 53.994 -2.150 RESID 367 (A): CB 15.450 15.450 17.984 -2.534 RESID 367 (A): H 7.969 7.969 7.638 0.331 RESID 368 (A): N 121.177 121.177 122.055 -0.878 RESID 368 (A): HA 3.716 3.716 4.008 -0.292 RESID 368 (A): CA 52.237 52.237 54.840 -2.603 RESID 368 (A): CB 14.735 14.735 18.209 -3.474 RESID 368 (A): H 7.736 7.736 7.298 0.438 RESID 369 (I): N 118.905 118.905 117.896 1.009 RESID 369 (I): HA 2.305 2.305 3.416 -1.111 RESID 369 (I): CA 61.408 61.408 65.056 -3.648 RESID 369 (I): CB 35.174 35.174 37.971 -2.797 RESID 369 (I): H 7.819 7.819 7.287 0.532 RESID 370 (L): N 115.991 115.991 117.199 -1.208 RESID 370 (L): HA 3.921 3.921 3.454 0.467 RESID 370 (L): CA 56.305 56.305 56.197 0.108 RESID 370 (L): H 7.463 7.463 7.423 0.040 RESID 371 (N): N 121.551 121.551 115.386 6.165 RESID 371 (N): HA 4.151 4.151 4.599 -0.448 RESID 371 (N): CA 55.000 55.000 54.873 0.127 RESID 371 (N): H 8.662 8.662 7.794 0.868 RESID 372 (D): N 122.300 122.300 119.172 3.128 RESID 372 (D): HA 4.279 4.279 4.726 -0.447 RESID 372 (D): CA 54.200 54.200 55.886 -1.686 RESID 372 (D): CB 37.511 37.511 41.541 -4.030 RESID 372 (D): H 8.388 8.388 7.672 0.716 RESID 373 (L): N 115.880 115.880 119.856 -3.976 RESID 373 (L): HA 3.859 3.859 4.386 -0.527 RESID 373 (L): CA 53.800 53.800 55.189 -1.389 RESID 373 (L): CB 38.730 38.730 42.297 -3.567 RESID 373 (L): H 7.095 7.095 7.311 -0.216 RESID 374 (F): N 115.377 115.377 115.681 -0.304 RESID 374 (F): HA 4.155 4.155 4.556 -0.401 RESID 374 (F): CA 54.750 54.750 56.995 -2.245 RESID 374 (F): H 8.142 8.142 7.412 0.730 RESID 375 (G): N 111.480 111.480 106.923 4.557 RESID 375 (G): CA 41.382 41.382 45.223 -3.841 RESID 375 (G): H 8.154 8.154 7.871 0.283 RESID 376 (G): N 99.757 99.757 108.182 -8.425 RESID 376 (G): CA 44.360 44.360 45.664 -1.304 RESID 376 (G): H 7.762 7.762 7.866 -0.104 RESID 377 (V): N 120.698 120.698 115.919 4.779 RESID 377 (V): HA 3.596 3.596 4.604 -1.008 RESID 377 (V): CA 62.152 62.152 60.119 2.033 RESID 377 (V): CB 29.000 29.000 35.174 -6.174 RESID 377 (V): H 8.092 8.092 7.873 0.219 RESID 378 (V): N 120.667 120.667 118.741 1.926 RESID 378 (V): HA 4.344 4.344 4.559 -0.215 RESID 378 (V): CA 58.652 58.652 61.664 -3.012 RESID 378 (V): CB 30.509 30.509 35.399 -4.890 RESID 378 (V): H 8.678 8.678 8.148 0.530 RESID 379 (Y): N 123.434 123.434 118.763 4.671 RESID 379 (Y): HA 5.514 5.514 5.111 0.403 RESID 379 (Y): CA 53.800 53.800 57.292 -3.493 RESID 379 (Y): CB 40.805 40.805 41.695 -0.890 RESID 379 (Y): H 7.306 7.306 7.760 -0.454 RESID 380 (A): N 128.804 128.804 122.724 6.080 RESID 380 (A): HA 4.768 4.768 4.482 0.286 RESID 380 (A): CA 48.025 48.025 50.445 -2.420 RESID 380 (A): CB 21.650 21.650 22.663 -1.013 RESID 380 (A): H 8.063 8.063 8.163 -0.100 RESID 381 (G): N 107.523 107.523 106.948 0.575 RESID 381 (G): CA 41.262 41.262 44.462 -3.200 RESID 381 (G): H 8.706 8.706 8.111 0.595 RESID 382 (I): HA 4.034 4.034 4.555 -0.521 RESID 382 (I): CA 55.952 55.952 58.768 -2.816 RESID 382 (I): CB 35.752 35.752 41.072 -5.320 RESID 383 (D): N 128.890 128.890 126.419 2.471 RESID 383 (D): HA 4.123 4.123 4.804 -0.681 RESID 383 (D): CA 55.300 55.300 53.530 1.770 RESID 383 (D): CB 37.305 37.305 42.725 -5.420 RESID 383 (D): H 8.729 8.729 8.689 0.040 RESID 384 (T): N 112.389 112.389 111.648 0.741 RESID 384 (T): HA 4.715 4.715 4.582 0.133 RESID 384 (T): CA 56.409 56.409 59.829 -3.420 RESID 384 (T): CB 70.248 70.248 71.379 -1.131 RESID 384 (T): H 8.346 8.346 8.163 0.183 RESID 385 (D): N 121.391 121.391 120.315 1.076 RESID 385 (D): CB 38.550 38.550 44.527 -5.977 RESID 385 (D): H 8.505 8.505 8.196 0.309 RESID 386 (K): CB 28.178 28.178 31.285 -3.107 RESID 387 (H): N 119.636 119.636 116.394 3.242 RESID 387 (H): HA 4.010 4.010 4.123 -0.113 RESID 387 (H): CA 53.600 53.600 57.148 -3.548 RESID 387 (H): H 8.032 8.032 8.522 -0.490 RESID 388 (K): N 119.631 119.631 119.592 0.039 RESID 388 (K): CB 26.532 26.532 33.259 -6.727 RESID 388 (K): H 8.722 8.722 7.526 1.196 RESID 389 (Y): N 122.155 122.155 119.873 2.282 RESID 389 (Y): CB 39.577 39.577 37.101 2.476 RESID 389 (Y): H 8.009 8.009 7.944 0.065 RESID 390 (P): CB 30.051 30.051 32.558 -2.507 RESID 391 (I): N 113.592 113.592 119.277 -5.685 RESID 391 (I): HA 4.144 4.144 3.812 0.332 RESID 391 (I): CA 60.021 60.021 62.041 -2.020 RESID 391 (I): H 7.308 7.308 8.758 -1.450 RESID 392 (G): N 110.863 110.863 105.497 5.366 RESID 392 (G): CA 43.165 43.165 45.349 -2.184 RESID 392 (G): H 8.098 8.098 8.883 -0.785 RESID 393 (S): N 111.682 111.682 115.145 -3.463 RESID 393 (S): HA 5.218 5.218 5.424 -0.206 RESID 393 (S): CA 53.762 53.762 57.335 -3.573 RESID 393 (S): CB 64.965 64.965 66.690 -1.725 RESID 393 (S): H 7.053 7.053 7.782 -0.729 RESID 394 (G): N 110.075 110.075 108.578 1.497 RESID 394 (G): CA 42.752 42.752 45.839 -3.087 RESID 394 (G): H 8.951 8.951 7.482 1.469 RESID 395 (R): N 120.028 120.028 117.091 2.937 RESID 395 (R): HA 5.496 5.496 5.436 0.060 RESID 395 (R): CA 51.392 51.392 55.061 -3.669 RESID 395 (R): CB 31.181 31.181 34.691 -3.510 RESID 395 (R): H 9.049 9.049 8.172 0.877 RESID 396 (V): N 119.901 119.901 119.488 0.413 RESID 396 (V): HA 5.513 5.513 4.409 1.104 RESID 396 (V): CA 58.482 58.482 59.837 -1.355 RESID 396 (V): CB 32.700 32.700 36.297 -3.598 RESID 396 (V): H 8.331 8.331 8.153 0.178 RESID 397 (T): N 124.626 124.626 117.983 6.643 RESID 397 (T): CB 67.965 67.965 71.614 -3.649 RESID 397 (T): H 8.740 8.740 8.465 0.275 RESID 398 (F): N 126.000 126.000 122.538 3.462 RESID 398 (F): HA 5.518 5.518 4.795 0.723 RESID 398 (F): CA 53.898 53.898 57.860 -3.962 RESID 398 (F): CB 40.472 40.472 40.361 0.111 RESID 398 (F): H 8.710 8.710 8.378 0.332 RESID 399 (N): N 116.947 116.947 118.533 -1.586 RESID 399 (N): CB 35.503 35.503 37.745 -2.242 RESID 399 (N): H 9.754 9.754 8.799 0.955 RESID 400 (N): N 112.569 112.569 113.226 -0.657 RESID 400 (N): HA 4.885 4.885 4.858 0.027 RESID 400 (N): CA 49.692 49.692 52.341 -2.649 RESID 400 (N): H 7.368 7.368 7.783 -0.415 RESID 401 (Q): N 123.400 123.400 118.310 5.090 RESID 401 (Q): H 9.082 9.082 8.695 0.387 RESID 402 (R): N 121.621 121.621 120.417 1.204 RESID 402 (R): HA 3.858 3.858 3.948 -0.090 RESID 402 (R): CA 57.262 57.262 58.861 -1.599 RESID 402 (R): CB 26.200 26.200 29.771 -3.571 RESID 402 (R): H 8.166 8.166 8.007 0.159 RESID 403 (S): N 118.874 118.874 114.388 4.486 RESID 403 (S): HA 3.747 3.747 3.922 -0.175 RESID 403 (S): CA 59.848 59.848 60.358 -0.510 RESID 403 (S): H 8.757 8.757 7.906 0.851 RESID 404 (Y): N 118.993 118.993 123.593 -4.600 RESID 404 (Y): HA 3.000 3.000 3.880 -0.880 RESID 404 (Y): CA 57.800 57.800 61.584 -3.784 RESID 404 (Y): H 6.176 6.176 7.380 -1.204 RESID 405 (L): N 118.789 118.789 117.390 1.399 RESID 405 (L): HA 3.465 3.465 4.256 -0.791 RESID 405 (L): CA 54.157 54.157 57.174 -3.017 RESID 405 (L): CB 38.543 38.543 40.778 -2.235 RESID 405 (L): H 8.307 8.307 7.560 0.747 RESID 406 (K): N 121.409 121.409 120.128 1.281 RESID 406 (K): HA 3.671 3.671 3.902 -0.231 RESID 406 (K): CA 56.362 56.362 58.840 -2.478 RESID 406 (K): CB 29.700 29.700 31.968 -2.268 RESID 406 (K): H 7.951 7.951 7.431 0.520 RESID 407 (A): N 124.066 124.066 121.284 2.782 RESID 407 (A): HA 2.378 2.378 3.994 -1.616 RESID 407 (A): CA 51.505 51.505 54.727 -3.222 RESID 407 (A): CB 15.504 15.504 18.524 -3.020 RESID 407 (A): H 6.959 6.959 6.956 0.003 RESID 408 (V): N 114.077 114.077 114.805 -0.728 RESID 408 (V): HA 3.093 3.093 3.712 -0.619 RESID 408 (V): CA 62.520 62.520 65.445 -2.925 RESID 408 (V): CB 28.750 28.750 31.514 -2.764 RESID 408 (V): H 7.469 7.469 7.297 0.172 RESID 409 (S): N 114.801 114.801 115.433 -0.632 RESID 409 (S): HA 4.015 4.015 4.301 -0.286 RESID 409 (S): CA 57.888 57.888 59.992 -2.104 RESID 409 (S): CB 60.140 60.140 63.600 -3.460 RESID 409 (S): H 7.740 7.740 7.824 -0.084 RESID 410 (A): N 124.466 124.466 124.395 0.071 RESID 410 (A): HA 4.075 4.075 4.241 -0.166 RESID 410 (A): CA 51.996 51.996 52.504 -0.508 RESID 410 (A): CB 16.000 16.000 19.175 -3.175 RESID 410 (A): H 7.468 7.468 7.283 0.185 RESID 411 (A): N 114.674 114.674 118.818 -4.144 RESID 411 (A): HA 3.936 3.936 4.088 -0.152 RESID 411 (A): CA 54.552 54.552 53.957 0.595 RESID 411 (A): CB 15.857 15.857 18.475 -2.618 RESID 411 (A): H 7.193 7.193 8.205 -1.012 RESID 412 (F): N 119.450 119.450 113.925 5.525 RESID 412 (F): HA 5.405 5.405 5.520 -0.115 RESID 412 (F): CA 53.754 53.754 57.265 -3.511 RESID 412 (F): CB 40.405 40.405 43.642 -3.237 RESID 412 (F): H 9.011 9.011 7.397 1.614 RESID 413 (V): N 117.908 117.908 116.269 1.639 RESID 413 (V): CB 33.273 33.273 35.425 -2.152 RESID 413 (V): H 8.389 8.389 8.696 -0.307 RESID 414 (E): N 128.444 128.444 120.265 8.179 RESID 414 (E): HA 5.231 5.231 4.845 0.386 RESID 414 (E): CA 52.975 52.975 55.342 -2.367 RESID 414 (E): CB 28.698 28.698 32.505 -3.807 RESID 414 (E): H 9.022 9.022 8.278 0.744 RESID 415 (I): N 129.990 129.990 123.871 6.119 RESID 415 (I): CB 36.922 36.922 40.143 -3.221 RESID 415 (I): H 9.098 9.098 8.944 0.154 RESID 416 (K): N 128.953 128.953 127.466 1.487 RESID 416 (K): HA 4.925 4.925 5.452 -0.527 RESID 416 (K): CA 52.800 52.800 55.454 -2.654 RESID 416 (K): CB 31.000 31.000 36.665 -5.665 RESID 416 (K): H 9.154 9.154 8.726 0.428 RESID 417 (T): N 114.926 114.926 115.062 -0.136 RESID 417 (T): HA 4.864 4.864 4.729 0.135 RESID 417 (T): CA 55.919 55.919 60.328 -4.409 RESID 417 (T): CB 69.375 69.375 70.647 -1.272 RESID 417 (T): H 8.095 8.095 8.921 -0.826 RESID 418 (T): N 112.719 112.719 114.598 -1.879 RESID 418 (T): HA 3.835 3.835 4.448 -0.613 RESID 418 (T): CA 61.900 61.900 64.299 -2.399 RESID 418 (T): CB 65.720 65.720 68.909 -3.188 RESID 418 (T): H 8.451 8.451 8.322 0.129 RESID 419 (K): N 117.185 117.185 120.078 -2.893 RESID 419 (K): HA 4.314 4.314 4.497 -0.183 RESID 419 (K): CA 53.000 53.000 56.258 -3.258 RESID 419 (K): CB 31.400 31.400 35.021 -3.621 RESID 419 (K): H 7.401 7.401 7.739 -0.338 RESID 420 (F): N 114.770 114.770 119.310 -4.540 RESID 420 (F): HA 4.816 4.816 4.720 0.096 RESID 420 (F): CA 54.297 54.297 57.930 -3.633 RESID 420 (F): CB 37.500 37.500 42.505 -5.005 RESID 420 (F): H 6.878 6.878 8.197 -1.319 RESID 421 (T): N 116.972 116.972 121.512 -4.540 RESID 421 (T): HA 5.462 5.462 5.039 0.423 RESID 421 (T): CA 57.964 57.964 61.624 -3.660 RESID 421 (T): CB 68.120 68.120 69.581 -1.461 RESID 421 (T): H 8.395 8.395 7.869 0.526 RESID 422 (K): N 127.047 127.047 125.909 1.138 RESID 422 (K): CB 34.363 34.363 37.251 -2.888 RESID 422 (K): H 9.248 9.248 8.541 0.707 RESID 423 (K): N 128.818 128.818 119.143 9.675 RESID 423 (K): HA 5.198 5.198 5.399 -0.201 RESID 423 (K): CA 52.759 52.759 55.074 -2.315 RESID 423 (K): CB 30.178 30.178 36.637 -6.459 RESID 423 (K): H 8.696 8.696 8.664 0.032 RESID 424 (V): N 121.380 121.380 116.008 5.372 RESID 424 (V): HA 5.047 5.047 4.666 0.381 RESID 424 (V): CA 56.500 56.500 60.528 -4.027 RESID 424 (V): CB 29.705 29.705 34.926 -5.221 RESID 424 (V): H 8.953 8.953 8.281 0.672 RESID 425 (Q): N 123.533 123.533 124.334 -0.801 RESID 425 (Q): HA 4.790 4.790 4.147 0.643 RESID 425 (Q): CA 51.805 51.805 53.669 -1.865 RESID 425 (Q): CB 28.900 28.900 31.792 -2.892 RESID 425 (Q): H 7.855 7.855 8.699 -0.844 RESID 426 (I): N 125.572 125.572 124.263 1.309 RESID 426 (I): CB 36.957 36.957 41.618 -4.662 RESID 426 (I): H 8.423 8.423 8.593 -0.170 RESID 427 (D): N 127.304 127.304 125.115 2.189 RESID 427 (D): HA 5.323 5.323 5.208 0.115 RESID 427 (D): CA 48.890 48.890 51.755 -2.865 RESID 427 (D): CB 41.791 41.791 44.354 -2.563 RESID 427 (D): H 8.972 8.972 8.598 0.374 N HA C CA CB H RESID 220 (W): 5.112 ----- ----- ----- -0.704 -0.062 RESID 221 (S): 6.101 1.191 ----- -5.807 -0.774 -0.777 RESID 222 (G): 5.575 ----- ----- -2.305 ----- -0.660 RESID 223 (Q): 5.326 0.569 ----- -4.923 0.593 0.233 RESID 224 (L): 9.066 0.030 ----- -5.475 -3.319 0.771 RESID 225 (P): ----- -0.323 ----- -2.187 0.421 ----- RESID 226 (P): ----- -0.397 ----- -2.597 -5.132 ----- RESID 227 (R): 5.727 -0.561 ----- -4.621 -4.189 -0.416 RESID 228 (N): 5.369 ----- ----- ----- -2.691 0.004 RESID 229 (Y): 4.527 ----- ----- ----- -1.873 0.654 RESID 230 (K): 3.362 ----- ----- ----- ----- -0.186 RESID 231 (N): ----- ----- ----- ----- -2.000 ----- RESID 232 (P): ----- -0.334 ----- -4.845 ----- ----- RESID 233 (I): 7.074 -0.044 ----- -2.154 -3.663 -0.428 RESID 234 (Y): 9.481 -0.058 ----- -1.298 -3.719 0.692 RESID 235 (S): -2.523 ----- ----- ----- ----- 0.099 RESID 236 (C): 5.375 -0.591 ----- 2.752 -4.171 1.483 RESID 237 (K): 1.754 0.111 ----- -5.747 ----- -0.214 RESID 238 (V): 4.830 0.821 ----- ----- -2.236 1.237 RESID 239 (F): 1.119 ----- ----- ----- ----- -0.890 RESID 240 (L): 6.418 -0.071 ----- -4.125 -4.366 0.229 RESID 241 (G): -2.179 ----- ----- -4.531 ----- 0.938 RESID 242 (G): 6.695 ----- ----- -1.777 ----- -0.227 RESID 243 (V): -1.730 -0.379 ----- -1.218 -3.373 0.117 RESID 244 (P): ----- -0.695 ----- -3.545 ----- ----- RESID 245 (W): 3.252 -0.635 ----- -0.019 -5.627 0.913 RESID 246 (D): 0.136 -0.637 ----- -4.462 -7.583 -0.315 RESID 247 (I): 7.470 -0.498 ----- -2.609 -3.837 -1.301 RESID 248 (T): -4.658 ----- ----- ----- ----- -0.875 RESID 249 (E): -4.301 0.071 ----- -1.334 -1.814 0.594 RESID 250 (A): -1.485 -0.166 ----- -2.134 -3.106 0.279 RESID 251 (G): 0.648 ----- ----- -2.391 ----- 0.119 RESID 252 (L): 2.588 -0.216 ----- -1.184 -2.324 0.740 RESID 253 (V): 2.657 0.110 ----- -1.113 -2.853 1.193 RESID 254 (N): 0.084 -0.418 ----- -2.527 -3.266 0.224 RESID 255 (T): -1.109 -0.486 ----- -1.452 -3.498 0.068 RESID 256 (F): -1.460 ----- ----- ----- -1.164 0.700 RESID 257 (R): 0.494 0.003 ----- ----- -6.434 0.268 RESID 258 (V): -3.934 -0.039 ----- -4.565 -3.153 -1.283 RESID 259 (F): 1.967 -0.259 ----- ----- -3.762 -0.331 RESID 260 (G): 4.014 ----- ----- -2.997 ----- 0.133 RESID 261 (S): -2.936 -0.283 ----- -1.699 -2.786 -0.372 RESID 262 (L): 2.102 ----- ----- ----- -4.504 0.124 RESID 263 (S): 0.664 -0.497 ----- -3.408 -4.300 -0.832 RESID 264 (V): 0.116 0.287 ----- ----- -3.269 0.030 RESID 265 (E): -2.366 -0.673 ----- -3.741 -2.506 0.337 RESID 268 (G): 2.589 ----- ----- ----- ----- 0.138 RESID 269 (K): 7.866 -0.329 ----- -0.705 ----- 0.292 RESID 270 (D): -1.664 -0.240 ----- -2.601 -4.740 0.666 RESID 271 (G): -1.236 ----- ----- -1.402 ----- -0.738 RESID 272 (K): 4.991 -0.163 ----- -1.498 -2.505 0.180 RESID 273 (H): -0.120 0.655 ----- -5.232 -0.859 -0.357 RESID 274 (P): ----- ----- ----- ----- -3.105 ----- RESID 275 (R): 3.590 0.024 ----- ----- 0.649 0.127 RESID 276 (C): -2.518 ----- ----- ----- -4.110 -0.039 RESID 277 (P): ----- -0.996 ----- -1.366 ----- ----- RESID 279 (K): 1.204 ----- ----- ----- -3.061 0.448 RESID 280 (G): 0.887 ----- ----- ----- ----- -0.682 RESID 281 (Y): -5.098 0.165 ----- -5.372 -1.276 -0.645 RESID 282 (V): -8.240 ----- ----- ----- -2.676 -0.458 RESID 283 (Y): -0.453 ----- ----- ----- -1.652 1.135 RESID 284 (L): 0.113 ----- ----- ----- -6.708 0.016 RESID 285 (V): 6.879 -0.206 ----- -2.134 -6.525 -0.075 RESID 286 (F): 10.924 ----- ----- ----- -2.855 0.143 RESID 287 (E): -1.662 -0.399 ----- -0.067 -0.322 -0.709 RESID 288 (L): -3.675 0.853 ----- ----- 1.208 0.182 RESID 289 (E): 9.681 -0.745 ----- -0.181 -6.227 0.878 RESID 290 (K): -2.207 -0.571 ----- -2.875 -4.091 0.580 RESID 291 (S): 0.393 -0.612 ----- -1.854 -3.081 -0.592 RESID 292 (V): -0.454 -0.894 ----- -1.416 -2.308 -0.221 RESID 293 (R): -3.020 -0.687 ----- -2.063 -3.354 -0.699 RESID 294 (S): 0.729 -0.153 ----- -2.602 -3.282 0.048 RESID 295 (L): 3.847 -1.098 ----- -2.466 -4.356 0.221 RESID 296 (L): 1.997 -0.454 ----- -1.610 -4.822 0.580 RESID 297 (Q): 2.270 -0.311 ----- -1.325 -3.988 0.035 RESID 298 (A): -0.346 0.167 ----- -3.083 -2.828 0.133 RESID 299 (C): -1.020 0.946 ----- ----- ----- -0.700 RESID 300 (S): 3.819 ----- ----- ----- -4.006 0.962 RESID 301 (H): 0.604 0.251 ----- -2.580 -4.655 -0.210 RESID 302 (D): 1.496 0.043 ----- -3.529 -4.503 1.039 RESID 303 (P): ----- -0.181 ----- -2.299 -1.980 ----- RESID 304 (L): 3.639 0.180 ----- -3.775 -2.292 0.973 RESID 305 (S): 3.195 ----- ----- ----- -2.711 -0.596 RESID 306 (P): ----- -0.271 ----- -2.933 -2.951 ----- RESID 307 (D): -0.189 -0.243 ----- -2.735 -2.997 0.224 RESID 308 (G): 0.964 ----- ----- -3.385 ----- -0.074 RESID 309 (L): 9.841 -0.646 ----- -0.197 -4.212 0.639 RESID 310 (S): 3.379 -0.379 ----- -2.631 -4.926 -0.183 RESID 311 (E): 1.541 ----- ----- ----- -3.886 -0.056 RESID 312 (Y): 3.601 0.088 ----- -3.407 -2.475 0.224 RESID 313 (Y): 0.455 -0.249 ----- -2.554 ----- -0.198 RESID 314 (F): 4.730 0.688 ----- -2.220 ----- 0.102 RESID 315 (K): 5.502 0.611 ----- -1.387 -4.275 -0.195 RESID 316 (M): 4.429 ----- ----- ----- 0.185 0.014 RESID 317 (S): 0.934 0.118 ----- -2.447 -1.709 0.379 RESID 318 (S): -1.766 ----- ----- ----- ----- -0.122 RESID 320 (R): -1.641 -0.280 ----- -3.632 -4.827 0.209 RESID 321 (M): 1.070 ----- ----- ----- -3.152 0.079 RESID 322 (R): 3.434 ----- ----- ----- ----- -0.166 RESID 323 (C): 5.144 -0.787 ----- -2.497 -4.053 0.038 RESID 324 (K): 3.271 0.013 ----- -4.889 -1.147 0.703 RESID 325 (E): 0.501 ----- ----- ----- -3.270 0.210 RESID 326 (V): 5.754 0.162 ----- ----- -5.514 0.295 RESID 327 (Q): 3.238 ----- ----- ----- -4.645 0.423 RESID 328 (V): 13.837 ----- ----- ----- -7.425 -0.262 RESID 329 (I): 11.383 0.111 ----- ----- -5.082 1.377 RESID 330 (P): ----- 0.206 ----- -2.473 ----- ----- RESID 331 (W): -1.162 ----- ----- ----- -0.412 1.969 RESID 332 (V): 2.940 0.599 ----- -3.388 -4.118 -0.521 RESID 333 (L): -1.902 -0.217 ----- -2.057 -4.525 -0.603 RESID 334 (A): 1.368 -0.119 ----- -2.167 -2.382 -0.453 RESID 335 (D): 0.166 0.311 ----- -2.157 ----- -0.224 RESID 336 (S): 1.183 ----- ----- ----- -4.194 -0.184 RESID 337 (N): -0.588 -0.024 ----- -2.545 -0.429 -0.446 RESID 338 (F): 2.041 ----- ----- ----- -4.338 -0.080 RESID 339 (V): 7.076 -0.279 ----- -1.708 -3.590 0.309 RESID 340 (R): 1.688 -0.674 ----- -0.481 -3.129 -0.733 RESID 341 (S): -2.035 -0.193 ----- -2.939 -3.133 -0.007 RESID 342 (P): ----- -0.192 ----- -3.668 -2.537 ----- RESID 343 (S): 1.456 -0.127 ----- -2.005 -6.068 0.474 RESID 344 (Q): ----- -0.221 ----- -2.689 ----- ----- RESID 345 (R): 3.523 -0.159 ----- -2.960 -3.510 0.034 RESID 346 (L): 7.506 -0.374 ----- -3.438 -7.595 0.306 RESID 347 (D): 4.532 -1.065 ----- -3.267 -2.169 -0.734 RESID 348 (P): ----- -0.293 ----- -1.387 ----- ----- RESID 349 (S): 2.344 0.270 ----- -2.396 ----- -0.413 RESID 350 (R): -0.190 -0.809 ----- -2.539 0.380 -0.885 RESID 351 (T): 4.437 -0.854 ----- -1.066 -3.387 -0.632 RESID 352 (V): 0.523 0.414 ----- -3.840 -3.936 1.299 RESID 353 (F): 0.246 -0.188 ----- -4.249 -1.919 1.060 RESID 354 (V): 0.534 ----- ----- ----- -5.870 0.230 RESID 355 (G): 1.336 ----- ----- -4.562 ----- 0.542 RESID 356 (A): -1.098 -0.160 ----- -4.179 -3.843 -0.312 RESID 357 (L): -0.133 -0.973 ----- -1.867 -3.866 0.500 RESID 359 (G): 10.980 ----- ----- -2.500 ----- -0.833 RESID 360 (M): 4.410 ----- ----- ----- -5.163 3.350 RESID 361 (L): -6.478 ----- ----- ----- -0.890 0.279 RESID 362 (N): -1.883 ----- ----- ----- -2.527 -0.464 RESID 363 (A): 2.370 ----- ----- ----- -4.065 0.326 RESID 364 (E): 1.439 -0.286 ----- -1.788 -4.428 -0.220 RESID 365 (A): -1.372 -0.622 ----- -2.142 -2.218 0.275 RESID 366 (L): -0.864 -0.438 ----- -2.554 -2.503 -0.136 RESID 367 (A): -2.519 -0.420 ----- -2.150 -2.534 0.331 RESID 368 (A): -0.878 -0.292 ----- -2.603 -3.474 0.438 RESID 369 (I): 1.009 -1.111 ----- -3.648 -2.797 0.532 RESID 370 (L): -1.208 0.467 ----- 0.108 ----- 0.040 RESID 371 (N): 6.165 -0.448 ----- 0.127 ----- 0.868 RESID 372 (D): 3.128 -0.447 ----- -1.686 -4.030 0.716 RESID 373 (L): -3.976 -0.527 ----- -1.389 -3.567 -0.216 RESID 374 (F): -0.304 -0.401 ----- -2.245 ----- 0.730 RESID 375 (G): 4.557 ----- ----- -3.841 ----- 0.283 RESID 376 (G): -8.425 ----- ----- -1.304 ----- -0.104 RESID 377 (V): 4.779 -1.008 ----- 2.033 -6.174 0.219 RESID 378 (V): 1.926 -0.215 ----- -3.012 -4.890 0.530 RESID 379 (Y): 4.671 0.403 ----- -3.493 -0.890 -0.454 RESID 380 (A): 6.080 0.286 ----- -2.420 -1.013 -0.100 RESID 381 (G): 0.575 ----- ----- -3.200 ----- 0.595 RESID 382 (I): ----- -0.521 ----- -2.816 -5.320 ----- RESID 383 (D): 2.471 -0.681 ----- 1.770 -5.420 0.040 RESID 384 (T): 0.741 0.133 ----- -3.420 -1.131 0.183 RESID 385 (D): 1.076 ----- ----- ----- -5.977 0.309 RESID 386 (K): ----- ----- ----- ----- -3.107 ----- RESID 387 (H): 3.242 -0.113 ----- -3.548 ----- -0.490 RESID 388 (K): 0.039 ----- ----- ----- -6.727 1.196 RESID 389 (Y): 2.282 ----- ----- ----- 2.476 0.065 RESID 390 (P): ----- ----- ----- ----- -2.507 ----- RESID 391 (I): -5.685 0.332 ----- -2.020 ----- -1.450 RESID 392 (G): 5.366 ----- ----- -2.184 ----- -0.785 RESID 393 (S): -3.463 -0.206 ----- -3.573 -1.725 -0.729 RESID 394 (G): 1.497 ----- ----- -3.087 ----- 1.469 RESID 395 (R): 2.937 0.060 ----- -3.669 -3.510 0.877 RESID 396 (V): 0.413 1.104 ----- -1.355 -3.598 0.178 RESID 397 (T): 6.643 ----- ----- ----- -3.649 0.275 RESID 398 (F): 3.462 0.723 ----- -3.962 0.111 0.332 RESID 399 (N): -1.586 ----- ----- ----- -2.242 0.955 RESID 400 (N): -0.657 0.027 ----- -2.649 ----- -0.415 RESID 401 (Q): 5.090 ----- ----- ----- ----- 0.387 RESID 402 (R): 1.204 -0.090 ----- -1.599 -3.571 0.159 RESID 403 (S): 4.486 -0.175 ----- -0.510 ----- 0.851 RESID 404 (Y): -4.600 -0.880 ----- -3.784 ----- -1.204 RESID 405 (L): 1.399 -0.791 ----- -3.017 -2.235 0.747 RESID 406 (K): 1.281 -0.231 ----- -2.478 -2.268 0.520 RESID 407 (A): 2.782 -1.616 ----- -3.222 -3.020 0.003 RESID 408 (V): -0.728 -0.619 ----- -2.925 -2.764 0.172 RESID 409 (S): -0.632 -0.286 ----- -2.104 -3.460 -0.084 RESID 410 (A): 0.071 -0.166 ----- -0.508 -3.175 0.185 RESID 411 (A): -4.144 -0.152 ----- 0.595 -2.618 -1.012 RESID 412 (F): 5.525 -0.115 ----- -3.511 -3.237 1.614 RESID 413 (V): 1.639 ----- ----- ----- -2.152 -0.307 RESID 414 (E): 8.179 0.386 ----- -2.367 -3.807 0.744 RESID 415 (I): 6.119 ----- ----- ----- -3.221 0.154 RESID 416 (K): 1.487 -0.527 ----- -2.654 -5.665 0.428 RESID 417 (T): -0.136 0.135 ----- -4.409 -1.272 -0.826 RESID 418 (T): -1.879 -0.613 ----- -2.399 -3.188 0.129 RESID 419 (K): -2.893 -0.183 ----- -3.258 -3.621 -0.338 RESID 420 (F): -4.540 0.096 ----- -3.633 -5.005 -1.319 RESID 421 (T): -4.540 0.423 ----- -3.660 -1.461 0.526 RESID 422 (K): 1.138 ----- ----- ----- -2.888 0.707 RESID 423 (K): 9.675 -0.201 ----- -2.315 -6.459 0.032 RESID 424 (V): 5.372 0.381 ----- -4.027 -5.221 0.672 RESID 425 (Q): -0.801 0.643 ----- -1.865 -2.892 -0.844 RESID 426 (I): 1.309 ----- ----- ----- -4.662 -0.170 RESID 427 (D): 2.189 0.115 ----- -2.865 -2.563 0.374 DATA CS_STAT_INFO N RMS: 4.126 ppm Count: 188 Average Difference: -1.707 +/- 3.766 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 169 Average Difference: 0.186 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.906 ppm Count: 146 Average Difference: 2.534 +/- 1.428 ppm DATA CS_STAT_INFO CB RMS: 3.696 ppm Count: 160 Average Difference: 3.257 +/- 1.752 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 188 Average Difference: -0.108 +/- 0.649 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 115.448 3.416 RESID 219 (T): HA 5.281 5.281 4.195 1.086 RESID 219 (T): CA 58.257 58.257 63.668 -5.411 RESID 219 (T): CB 68.621 68.621 69.070 -0.449 RESID 219 (T): H 8.401 8.401 8.103 0.298 RESID 220 (W): N 127.537 127.537 123.169 4.368 RESID 220 (W): CB 30.305 30.305 32.884 -2.579 RESID 220 (W): H 9.110 9.110 8.312 0.798 RESID 221 (S): N 122.817 122.817 117.647 5.170 RESID 221 (S): HA 4.918 4.918 4.872 0.046 RESID 221 (S): CA 52.565 52.565 56.923 -4.358 RESID 221 (S): CB 61.639 61.639 65.350 -3.711 RESID 221 (S): H 7.608 7.608 7.697 -0.089 RESID 222 (G): N 110.307 110.307 111.109 -0.802 RESID 222 (G): CA 42.022 42.022 44.755 -2.733 RESID 222 (G): H 5.867 5.867 8.568 -2.701 RESID 223 (Q): N 120.227 120.227 122.697 -2.470 RESID 223 (Q): HA 4.436 4.436 4.345 0.091 RESID 223 (Q): CA 51.100 51.100 56.622 -5.522 RESID 223 (Q): CB 27.570 27.570 29.401 -1.831 RESID 223 (Q): H 8.123 8.123 8.259 -0.136 RESID 224 (L): N 125.745 125.745 115.615 10.130 RESID 224 (L): HA 4.467 4.467 4.885 -0.418 RESID 224 (L): CA 50.060 50.060 52.439 -2.379 RESID 224 (L): CB 36.893 36.893 40.138 -3.245 RESID 224 (L): H 8.683 8.683 7.559 1.124 RESID 225 (P): HA 4.277 4.277 4.575 -0.298 RESID 225 (P): CA 59.348 59.348 62.260 -2.912 RESID 225 (P): CB 31.332 31.332 31.090 0.242 RESID 226 (P): HA 4.212 4.212 4.344 -0.132 RESID 226 (P): CA 59.552 59.552 63.498 -3.946 RESID 226 (P): CB 28.575 28.575 32.509 -3.934 RESID 227 (R): N 122.257 122.257 119.186 3.071 RESID 227 (R): HA 4.026 4.026 4.403 -0.377 RESID 227 (R): CA 51.800 51.800 56.316 -4.516 RESID 227 (R): CB 27.425 27.425 31.554 -4.129 RESID 227 (R): H 8.242 8.242 8.438 -0.196 RESID 228 (N): N 122.350 122.350 118.306 4.044 RESID 228 (N): CB 36.230 36.230 38.186 -1.956 RESID 228 (N): H 8.118 8.118 8.125 -0.007 RESID 229 (Y): N 121.595 121.595 117.752 3.843 RESID 229 (Y): CB 36.457 36.457 40.143 -3.686 RESID 229 (Y): H 7.980 7.980 6.774 1.206 RESID 230 (K): N 124.331 124.331 121.123 3.208 RESID 230 (K): H 8.493 8.493 8.480 0.013 RESID 231 (N): CB 35.391 35.391 40.492 -5.101 RESID 232 (P): HA 3.959 3.959 4.642 -0.683 RESID 232 (P): CA 60.032 60.032 63.322 -3.290 RESID 233 (I): N 121.736 121.736 118.050 3.686 RESID 233 (I): HA 3.975 3.975 4.455 -0.480 RESID 233 (I): CA 56.870 56.870 60.269 -3.399 RESID 233 (I): CB 36.395 36.395 42.263 -5.868 RESID 233 (I): H 7.109 7.109 6.962 0.147 RESID 234 (Y): N 127.901 127.901 121.926 5.975 RESID 234 (Y): HA 5.062 5.062 5.202 -0.140 RESID 234 (Y): CA 55.705 55.705 56.927 -1.222 RESID 234 (Y): CB 37.805 37.805 42.395 -4.590 RESID 234 (Y): H 9.341 9.341 8.703 0.638 RESID 235 (S): N 111.601 111.601 114.374 -2.773 RESID 235 (S): H 8.721 8.721 8.722 -0.001 RESID 236 (C): N 124.914 124.914 122.793 2.121 RESID 236 (C): HA 4.154 4.154 4.330 -0.176 RESID 236 (C): CA 59.700 59.700 60.682 -0.982 RESID 236 (C): CB 24.610 24.610 27.563 -2.953 RESID 236 (C): H 8.971 8.971 8.048 0.923 RESID 237 (K): N 122.800 122.800 121.587 1.213 RESID 237 (K): HA 4.304 4.304 3.928 0.376 RESID 237 (K): CA 51.609 51.609 57.669 -6.060 RESID 237 (K): H 8.362 8.362 8.897 -0.535 RESID 238 (V): N 121.559 121.559 119.286 2.273 RESID 238 (V): HA 5.234 5.234 4.470 0.764 RESID 238 (V): CB 33.107 33.107 35.131 -2.024 RESID 238 (V): H 8.880 8.880 7.865 1.015 RESID 239 (F): N 127.003 127.003 124.588 2.415 RESID 239 (F): H 7.406 7.406 7.996 -0.590 RESID 240 (L): N 128.555 128.555 121.370 7.185 RESID 240 (L): HA 5.143 5.143 5.329 -0.186 RESID 240 (L): CA 49.556 49.556 54.076 -4.520 RESID 240 (L): CB 41.336 41.336 46.302 -4.966 RESID 240 (L): H 8.131 8.131 7.798 0.333 RESID 241 (G): N 108.779 108.779 109.675 -0.896 RESID 241 (G): CA 41.260 41.260 45.658 -4.398 RESID 241 (G): H 9.078 9.078 8.348 0.730 RESID 242 (G): N 112.950 112.950 107.376 5.574 RESID 242 (G): CA 43.174 43.174 45.647 -2.473 RESID 242 (G): H 8.119 8.119 8.001 0.118 RESID 243 (V): N 114.959 114.959 115.315 -0.356 RESID 243 (V): HA 3.950 3.950 4.139 -0.189 RESID 243 (V): CA 56.800 56.800 57.879 -1.079 RESID 243 (V): CB 28.034 28.034 30.868 -2.834 RESID 243 (V): H 7.480 7.480 7.367 0.113 RESID 244 (P): HA 3.801 3.801 4.491 -0.690 RESID 244 (P): CA 60.448 60.448 64.189 -3.741 RESID 245 (W): N 122.449 122.449 115.373 7.076 RESID 245 (W): HA 4.232 4.232 4.926 -0.694 RESID 245 (W): CA 55.336 55.336 55.119 0.217 RESID 245 (W): CB 25.386 25.386 29.804 -4.418 RESID 245 (W): H 7.847 7.847 7.307 0.540 RESID 246 (D): N 116.494 116.494 123.115 -6.621 RESID 246 (D): HA 4.313 4.313 4.839 -0.526 RESID 246 (D): CA 49.500 49.500 54.326 -4.826 RESID 246 (D): CB 35.471 35.471 41.642 -6.171 RESID 246 (D): H 7.953 7.953 7.254 0.699 RESID 247 (I): N 122.767 122.767 122.292 0.475 RESID 247 (I): HA 4.058 4.058 4.207 -0.149 RESID 247 (I): CA 56.600 56.600 62.251 -5.651 RESID 247 (I): CB 36.332 36.332 37.742 -1.410 RESID 247 (I): H 7.077 7.077 8.872 -1.795 RESID 248 (T): N 112.724 112.724 115.772 -3.048 RESID 248 (T): H 7.198 7.198 7.723 -0.525 RESID 249 (E): N 122.618 122.618 127.868 -5.250 RESID 249 (E): HA 3.882 3.882 4.086 -0.204 RESID 249 (E): CA 58.000 58.000 59.210 -1.210 RESID 249 (E): CB 27.030 27.030 29.380 -2.350 RESID 249 (E): H 9.308 9.308 8.471 0.837 RESID 250 (A): N 120.000 120.000 121.297 -1.297 RESID 250 (A): HA 4.008 4.008 4.091 -0.083 RESID 250 (A): CA 52.000 52.000 54.042 -2.042 RESID 250 (A): CB 15.057 15.057 17.979 -2.922 RESID 250 (A): H 8.484 8.484 8.303 0.181 RESID 251 (G): N 107.042 107.042 107.429 -0.387 RESID 251 (G): CA 44.257 44.257 46.421 -2.164 RESID 251 (G): H 7.841 7.841 7.881 -0.040 RESID 252 (L): N 124.962 124.962 123.238 1.724 RESID 252 (L): HA 3.997 3.997 4.021 -0.024 RESID 252 (L): CA 55.660 55.660 57.426 -1.766 RESID 252 (L): CB 39.869 39.869 42.121 -2.252 RESID 252 (L): H 8.097 8.097 7.765 0.332 RESID 253 (V): N 121.233 121.233 119.159 2.074 RESID 253 (V): HA 3.403 3.403 3.146 0.257 RESID 253 (V): CA 64.418 64.418 66.503 -2.085 RESID 253 (V): CB 28.637 28.637 31.367 -2.731 RESID 253 (V): H 8.739 8.739 8.562 0.177 RESID 254 (N): N 116.255 116.255 115.510 0.745 RESID 254 (N): HA 4.215 4.215 4.571 -0.356 RESID 254 (N): CA 53.200 53.200 54.494 -1.294 RESID 254 (N): CB 35.334 35.334 38.116 -2.782 RESID 254 (N): H 8.414 8.414 7.689 0.725 RESID 255 (T): N 115.375 115.375 114.705 0.670 RESID 255 (T): HA 3.776 3.776 4.315 -0.539 RESID 255 (T): CA 63.571 63.571 64.713 -1.142 RESID 255 (T): CB 66.152 66.152 69.640 -3.488 RESID 255 (T): H 7.546 7.546 7.856 -0.310 RESID 256 (F): N 115.027 115.027 116.678 -1.651 RESID 256 (F): CB 37.505 37.505 39.852 -2.347 RESID 256 (F): H 7.652 7.652 7.136 0.516 RESID 257 (R): N 121.388 121.388 120.199 1.189 RESID 257 (R): HA 4.641 4.641 4.403 0.238 RESID 257 (R): CB 25.500 25.500 29.666 -4.166 RESID 257 (R): H 8.636 8.636 7.804 0.832 RESID 258 (V): N 116.444 116.444 120.516 -4.072 RESID 258 (V): HA 3.741 3.741 3.746 -0.005 RESID 258 (V): CA 60.412 60.412 64.008 -3.596 RESID 258 (V): CB 27.681 27.681 29.856 -2.175 RESID 258 (V): H 6.779 6.779 7.937 -1.158 RESID 259 (F): N 119.712 119.712 118.512 1.200 RESID 259 (F): HA 4.460 4.460 4.779 -0.319 RESID 259 (F): CB 35.648 35.648 39.621 -3.973 RESID 259 (F): H 7.583 7.583 7.665 -0.082 RESID 260 (G): N 110.209 110.209 109.179 1.030 RESID 260 (G): CA 41.405 41.405 45.827 -4.422 RESID 260 (G): H 7.589 7.589 7.869 -0.280 RESID 261 (S): N 113.085 113.085 115.365 -2.280 RESID 261 (S): HA 4.257 4.257 4.603 -0.346 RESID 261 (S): CA 57.130 57.130 57.597 -0.467 RESID 261 (S): CB 60.391 60.391 64.120 -3.729 RESID 261 (S): H 8.002 8.002 8.054 -0.052 RESID 262 (L): N 124.036 124.036 123.137 0.899 RESID 262 (L): CB 41.152 41.152 44.002 -2.850 RESID 262 (L): H 8.232 8.232 8.191 0.041 RESID 263 (S): N 114.139 114.139 118.672 -4.533 RESID 263 (S): HA 4.404 4.404 4.915 -0.511 RESID 263 (S): CA 54.057 54.057 57.598 -3.541 RESID 263 (S): CB 62.986 62.986 65.917 -2.931 RESID 263 (S): H 8.018 8.018 8.319 -0.301 RESID 264 (V): N 120.516 120.516 120.605 -0.089 RESID 264 (V): HA 4.607 4.607 4.466 0.141 RESID 264 (V): CB 31.290 31.290 35.298 -4.008 RESID 264 (V): H 8.483 8.483 8.512 -0.029 RESID 265 (E): N 124.416 124.416 123.510 0.906 RESID 265 (E): HA 4.359 4.359 5.024 -0.665 RESID 265 (E): CA 51.600 51.600 54.853 -3.253 RESID 265 (E): CB 31.000 31.000 33.889 -2.889 RESID 265 (E): H 8.766 8.766 8.501 0.265 RESID 268 (G): N 111.903 111.903 106.024 5.879 RESID 268 (G): H 8.817 8.817 8.407 0.410 RESID 269 (K): N 125.582 125.582 120.113 5.469 RESID 269 (K): HA 3.926 3.926 4.555 -0.629 RESID 269 (K): CA 55.757 55.757 54.839 0.918 RESID 269 (K): H 7.822 7.822 8.238 -0.416 RESID 270 (D): N 116.649 116.649 119.924 -3.275 RESID 270 (D): HA 4.444 4.444 4.091 0.353 RESID 270 (D): CA 50.535 50.535 54.338 -3.803 RESID 270 (D): CB 37.500 37.500 41.516 -4.016 RESID 270 (D): H 8.057 8.057 7.736 0.321 RESID 271 (G): N 109.457 109.457 109.751 -0.294 RESID 271 (G): CA 43.301 43.301 44.154 -0.853 RESID 271 (G): H 7.676 7.676 8.059 -0.383 RESID 272 (K): N 125.251 125.251 118.241 7.010 RESID 272 (K): HA 3.957 3.957 4.292 -0.335 RESID 272 (K): CA 54.500 54.500 55.862 -1.362 RESID 272 (K): CB 30.225 30.225 31.886 -1.661 RESID 272 (K): H 8.541 8.541 8.146 0.395 RESID 273 (H): N 117.100 117.100 119.648 -2.548 RESID 273 (H): HA 5.104 5.104 4.824 0.280 RESID 273 (H): CA 50.422 50.422 53.033 -2.611 RESID 273 (H): CB 27.157 27.157 29.929 -2.772 RESID 273 (H): H 8.300 8.300 7.439 0.861 RESID 274 (P): CB 29.097 29.097 31.503 -2.406 RESID 275 (R): N 119.291 119.291 117.468 1.823 RESID 275 (R): HA 4.483 4.483 4.493 -0.010 RESID 275 (R): CB 28.772 28.772 32.751 -3.978 RESID 275 (R): H 8.462 8.462 7.603 0.859 RESID 276 (C): N 118.200 118.200 116.614 1.586 RESID 276 (C): CB 26.419 26.419 30.671 -4.252 RESID 276 (C): H 7.761 7.761 8.559 -0.798 RESID 277 (P): HA 4.109 4.109 5.021 -0.912 RESID 277 (P): CA 60.725 60.725 61.503 -0.778 RESID 279 (K): N 118.721 118.721 119.704 -0.983 RESID 279 (K): CB 30.831 30.831 31.997 -1.166 RESID 279 (K): H 7.631 7.631 8.528 -0.897 RESID 280 (G): N 107.027 107.027 106.802 0.225 RESID 280 (G): H 7.666 7.666 8.523 -0.857 RESID 281 (Y): N 116.436 116.436 119.551 -3.115 RESID 281 (Y): HA 5.322 5.322 4.864 0.458 RESID 281 (Y): CA 52.118 52.118 57.061 -4.943 RESID 281 (Y): CB 38.957 38.957 40.727 -1.770 RESID 281 (Y): H 6.933 6.933 7.242 -0.309 RESID 282 (V): N 113.158 113.158 119.687 -6.529 RESID 282 (V): CB 32.278 32.278 34.610 -2.332 RESID 282 (V): H 8.070 8.070 8.261 -0.191 RESID 283 (Y): N 117.748 117.748 118.641 -0.893 RESID 283 (Y): CB 38.000 38.000 40.097 -2.097 RESID 283 (Y): H 8.730 8.730 7.580 1.150 RESID 284 (L): N 120.239 120.239 119.929 0.310 RESID 284 (L): CB 39.032 39.032 45.576 -6.544 RESID 284 (L): H 8.609 8.609 9.138 -0.529 RESID 285 (V): N 122.272 122.272 115.666 6.606 RESID 285 (V): HA 3.995 3.995 4.396 -0.401 RESID 285 (V): CA 58.300 58.300 60.742 -2.442 RESID 285 (V): CB 28.109 28.109 33.403 -5.294 RESID 285 (V): H 8.476 8.476 8.581 -0.105 RESID 286 (F): N 128.522 128.522 119.857 8.665 RESID 286 (F): CB 36.752 36.752 40.225 -3.473 RESID 286 (F): H 8.632 8.632 7.761 0.871 RESID 287 (E): N 120.283 120.283 120.966 -0.683 RESID 287 (E): HA 3.922 3.922 4.164 -0.242 RESID 287 (E): CA 56.105 56.105 56.728 -0.623 RESID 287 (E): CB 27.479 27.479 29.776 -2.297 RESID 287 (E): H 7.759 7.759 8.627 -0.868 RESID 288 (L): N 116.969 116.969 119.980 -3.011 RESID 288 (L): HA 4.698 4.698 4.240 0.458 RESID 288 (L): CB 42.332 42.332 41.170 1.162 RESID 288 (L): H 8.334 8.334 8.174 0.161 RESID 289 (E): N 126.093 126.093 119.277 6.816 RESID 289 (E): HA 3.700 3.700 4.373 -0.673 RESID 289 (E): CA 57.392 57.392 57.747 -0.355 RESID 289 (E): CB 25.459 25.459 30.907 -5.448 RESID 289 (E): H 8.531 8.531 8.008 0.522 RESID 290 (K): N 117.668 117.668 119.752 -2.084 RESID 290 (K): HA 3.767 3.767 4.116 -0.349 RESID 290 (K): CA 55.988 55.988 58.967 -2.979 RESID 290 (K): CB 28.619 28.619 31.800 -3.181 RESID 290 (K): H 8.156 8.156 8.475 -0.319 RESID 291 (S): N 116.698 116.698 115.666 1.032 RESID 291 (S): HA 3.907 3.907 4.176 -0.269 RESID 291 (S): CA 58.720 58.720 60.911 -2.192 RESID 291 (S): CB 60.000 60.000 62.973 -2.973 RESID 291 (S): H 7.469 7.469 7.872 -0.403 RESID 292 (V): N 121.069 121.069 119.536 1.533 RESID 292 (V): HA 2.578 2.578 3.792 -1.214 RESID 292 (V): CA 63.360 63.360 65.511 -2.151 RESID 292 (V): CB 28.330 28.330 30.662 -2.332 RESID 292 (V): H 6.979 6.979 7.414 -0.435 RESID 293 (R): N 117.043 117.043 117.611 -0.568 RESID 293 (R): HA 3.327 3.327 3.792 -0.465 RESID 293 (R): CA 57.064 57.064 58.466 -1.402 RESID 293 (R): CB 26.557 26.557 29.318 -2.761 RESID 293 (R): H 6.697 6.697 7.311 -0.614 RESID 294 (S): N 115.787 115.787 115.504 0.283 RESID 294 (S): HA 4.024 4.024 4.186 -0.162 RESID 294 (S): CA 58.715 58.715 61.071 -2.356 RESID 294 (S): CB 59.891 59.891 62.860 -2.969 RESID 294 (S): H 7.754 7.754 7.415 0.339 RESID 295 (L): N 125.452 125.452 122.192 3.260 RESID 295 (L): HA 2.587 2.587 3.838 -1.251 RESID 295 (L): CA 54.505 54.505 57.828 -3.324 RESID 295 (L): CB 37.195 37.195 41.550 -4.355 RESID 295 (L): H 7.498 7.498 7.360 0.138 RESID 296 (L): N 117.897 117.897 114.588 3.309 RESID 296 (L): HA 3.615 3.615 3.882 -0.267 RESID 296 (L): CA 55.000 55.000 56.810 -1.810 RESID 296 (L): CB 36.579 36.579 41.320 -4.741 RESID 296 (L): H 7.912 7.912 7.430 0.482 RESID 297 (Q): N 117.700 117.700 114.711 2.989 RESID 297 (Q): HA 4.035 4.035 4.314 -0.279 RESID 297 (Q): CA 55.067 55.067 56.294 -1.227 RESID 297 (Q): CB 25.551 25.551 29.504 -3.953 RESID 297 (Q): H 7.425 7.425 7.419 0.006 RESID 298 (A): N 121.364 121.364 120.599 0.765 RESID 298 (A): HA 4.517 4.517 4.339 0.178 RESID 298 (A): CA 49.605 49.605 52.758 -3.153 RESID 298 (A): CB 17.166 17.166 19.829 -2.663 RESID 298 (A): H 7.457 7.457 7.633 -0.176 RESID 299 (C): N 117.683 117.683 117.613 0.070 RESID 299 (C): HA 4.891 4.891 4.104 0.787 RESID 299 (C): H 7.300 7.300 7.692 -0.392 RESID 300 (S): N 118.007 118.007 114.262 3.745 RESID 300 (S): CB 61.478 61.478 64.430 -2.952 RESID 300 (S): H 9.383 9.383 8.839 0.544 RESID 301 (H): N 120.843 120.843 120.838 0.005 RESID 301 (H): HA 4.989 4.989 4.963 0.026 RESID 301 (H): CA 52.766 52.766 56.069 -3.303 RESID 301 (H): CB 28.152 28.152 33.082 -4.930 RESID 301 (H): H 8.381 8.381 8.647 -0.266 RESID 302 (D): N 125.287 125.287 124.143 1.144 RESID 302 (D): HA 4.817 4.817 4.872 -0.055 RESID 302 (D): CA 48.413 48.413 51.428 -3.015 RESID 302 (D): CB 38.405 38.405 43.861 -5.456 RESID 302 (D): H 8.505 8.505 7.771 0.734 RESID 303 (P): HA 4.278 4.278 4.142 0.136 RESID 303 (P): CA 60.652 60.652 64.925 -4.273 RESID 303 (P): CB 29.066 29.066 32.236 -3.170 RESID 304 (L): N 120.962 120.962 118.779 2.183 RESID 304 (L): HA 4.224 4.224 4.918 -0.694 RESID 304 (L): CA 51.800 51.800 53.837 -2.037 RESID 304 (L): CB 38.729 38.729 42.388 -3.659 RESID 304 (L): H 8.142 8.142 7.937 0.205 RESID 305 (S): N 117.041 117.041 116.731 0.310 RESID 305 (S): CB 60.600 60.600 61.362 -0.763 RESID 305 (S): H 7.552 7.552 8.411 -0.859 RESID 306 (P): HA 4.289 4.289 4.556 -0.267 RESID 306 (P): CA 61.348 61.348 62.967 -1.619 RESID 306 (P): CB 28.936 28.936 31.795 -2.859 RESID 307 (D): N 117.212 117.212 118.130 -0.918 RESID 307 (D): HA 4.448 4.448 4.383 0.065 RESID 307 (D): CA 51.351 51.351 55.229 -3.878 RESID 307 (D): CB 38.105 38.105 40.082 -1.977 RESID 307 (D): H 7.952 7.952 7.984 -0.032 RESID 308 (G): N 108.572 108.572 103.910 4.662 RESID 308 (G): CA 43.120 43.120 45.158 -2.038 RESID 308 (G): H 7.953 7.953 8.242 -0.289 RESID 309 (L): N 121.447 121.447 119.674 1.773 RESID 309 (L): HA 4.311 4.311 4.688 -0.377 RESID 309 (L): CA 51.650 51.650 53.471 -1.821 RESID 309 (L): CB 39.532 39.532 44.495 -4.963 RESID 309 (L): H 7.780 7.780 7.529 0.251 RESID 310 (S): N 116.971 116.971 116.049 0.922 RESID 310 (S): HA 4.406 4.406 5.605 -1.199 RESID 310 (S): CA 55.048 55.048 57.002 -1.954 RESID 310 (S): CB 61.180 61.180 65.240 -4.060 RESID 310 (S): H 8.039 8.039 8.568 -0.529 RESID 311 (E): N 122.896 122.896 121.827 1.069 RESID 311 (E): CB 29.305 29.305 33.535 -4.230 RESID 311 (E): H 8.209 8.209 7.992 0.217 RESID 312 (Y): N 122.736 122.736 120.038 2.698 RESID 312 (Y): HA 5.114 5.114 4.957 0.157 RESID 312 (Y): CA 54.166 54.166 57.368 -3.202 RESID 312 (Y): CB 37.905 37.905 40.774 -2.869 RESID 312 (Y): H 8.540 8.540 8.272 0.268 RESID 313 (Y): N 118.915 118.915 117.351 1.564 RESID 313 (Y): HA 5.110 5.110 5.594 -0.484 RESID 313 (Y): CA 54.492 54.492 56.723 -2.231 RESID 313 (Y): H 8.616 8.616 9.192 -0.576 RESID 314 (F): N 125.367 125.367 120.691 4.676 RESID 314 (F): HA 5.546 5.546 5.069 0.477 RESID 314 (F): CA 54.083 54.083 55.707 -1.624 RESID 314 (F): H 9.480 9.480 9.188 0.292 RESID 315 (K): N 127.412 127.412 120.498 6.914 RESID 315 (K): HA 4.969 4.969 4.584 0.385 RESID 315 (K): CA 53.717 53.717 55.593 -1.877 RESID 315 (K): CB 30.210 30.210 34.148 -3.938 RESID 315 (K): H 7.404 7.404 7.700 -0.296 RESID 316 (M): N 122.537 122.537 120.562 1.975 RESID 316 (M): CB 33.595 33.595 33.246 0.349 RESID 316 (M): H 8.668 8.668 8.127 0.541 RESID 317 (S): N 115.991 115.991 116.940 -0.949 RESID 317 (S): HA 4.811 4.811 4.768 0.043 RESID 317 (S): CA 54.400 54.400 58.517 -4.117 RESID 317 (S): CB 62.700 62.700 63.956 -1.256 RESID 317 (S): H 8.261 8.261 7.837 0.424 RESID 318 (S): N 119.351 119.351 115.935 3.416 RESID 318 (S): H 8.712 8.712 8.648 0.064 RESID 320 (R): N 116.241 116.241 117.362 -1.121 RESID 320 (R): HA 4.173 4.173 4.123 0.050 RESID 320 (R): CA 53.343 53.343 57.176 -3.833 RESID 320 (R): CB 26.678 26.678 30.355 -3.677 RESID 320 (R): H 8.467 8.467 8.070 0.397 RESID 321 (M): N 119.464 119.464 115.268 4.196 RESID 321 (M): CB 30.305 30.305 33.600 -3.296 RESID 321 (M): H 7.657 7.657 7.232 0.425 RESID 322 (R): N 123.100 123.100 119.287 3.813 RESID 322 (R): H 8.239 8.239 8.066 0.173 RESID 323 (C): N 119.900 119.900 117.824 2.076 RESID 323 (C): HA 4.062 4.062 4.912 -0.850 RESID 323 (C): CA 55.848 55.848 58.001 -2.153 RESID 323 (C): CB 24.344 24.344 29.982 -5.638 RESID 323 (C): H 8.335 8.335 8.410 -0.075 RESID 324 (K): N 126.400 126.400 123.961 2.439 RESID 324 (K): HA 4.339 4.339 4.488 -0.149 RESID 324 (K): CA 51.770 51.770 55.987 -4.217 RESID 324 (K): CB 31.952 31.952 35.426 -3.474 RESID 324 (K): H 8.687 8.687 8.658 0.029 RESID 325 (E): N 126.339 126.339 124.300 2.039 RESID 325 (E): CB 27.457 27.457 30.321 -2.864 RESID 325 (E): H 8.612 8.612 8.490 0.122 RESID 326 (V): N 124.540 124.540 120.351 4.189 RESID 326 (V): HA 4.598 4.598 4.576 0.022 RESID 326 (V): CB 31.062 31.062 35.832 -4.770 RESID 326 (V): H 9.125 9.125 8.719 0.406 RESID 327 (Q): N 126.554 126.554 125.265 1.289 RESID 327 (Q): CB 26.648 26.648 31.790 -5.142 RESID 327 (Q): H 8.843 8.843 9.133 -0.290 RESID 328 (V): N 128.378 128.378 118.518 9.860 RESID 328 (V): CB 28.740 28.740 35.890 -7.150 RESID 328 (V): H 8.404 8.404 8.609 -0.205 RESID 329 (I): N 127.033 127.033 122.171 4.862 RESID 329 (I): HA 5.034 5.034 4.663 0.371 RESID 329 (I): CB 35.900 35.900 41.101 -5.201 RESID 329 (I): H 9.475 9.475 8.161 1.314 RESID 330 (P): HA 5.209 5.209 4.466 0.743 RESID 330 (P): CA 59.600 59.600 61.944 -2.344 RESID 331 (W): N 120.805 120.805 123.057 -2.252 RESID 331 (W): CB 29.589 29.589 29.984 -0.395 RESID 331 (W): H 10.250 10.250 7.875 2.375 RESID 332 (V): N 130.500 130.500 128.003 2.497 RESID 332 (V): HA 4.886 4.886 4.064 0.822 RESID 332 (V): CA 57.871 57.871 60.987 -3.116 RESID 332 (V): CB 28.900 28.900 33.128 -4.228 RESID 332 (V): H 7.842 7.842 8.435 -0.593 RESID 333 (L): N 125.955 125.955 128.744 -2.789 RESID 333 (L): HA 4.080 4.080 4.239 -0.159 RESID 333 (L): CA 55.500 55.500 57.679 -2.179 RESID 333 (L): CB 37.573 37.573 41.354 -3.781 RESID 333 (L): H 8.452 8.452 8.415 0.037 RESID 334 (A): N 120.741 120.741 120.075 0.666 RESID 334 (A): HA 4.096 4.096 4.066 0.030 RESID 334 (A): CA 51.210 51.210 54.267 -3.057 RESID 334 (A): CB 15.908 15.908 18.815 -2.907 RESID 334 (A): H 7.952 7.952 8.512 -0.560 RESID 335 (D): N 116.263 116.263 115.693 0.570 RESID 335 (D): HA 4.921 4.921 4.797 0.124 RESID 335 (D): CA 52.320 52.320 54.806 -2.486 RESID 335 (D): H 7.677 7.677 8.189 -0.512 RESID 336 (S): N 113.949 113.949 115.407 -1.458 RESID 336 (S): CB 61.415 61.415 65.001 -3.586 RESID 336 (S): H 7.891 7.891 7.930 -0.039 RESID 337 (N): N 117.100 117.100 117.000 0.100 RESID 337 (N): HA 5.250 5.250 5.052 0.198 RESID 337 (N): CA 50.433 50.433 53.208 -2.775 RESID 337 (N): CB 41.491 41.491 40.990 0.501 RESID 337 (N): H 7.434 7.434 7.558 -0.124 RESID 338 (F): N 121.800 121.800 117.859 3.941 RESID 338 (F): CB 38.609 38.609 43.247 -4.638 RESID 338 (F): H 8.619 8.619 8.567 0.052 RESID 339 (V): N 127.256 127.256 120.021 7.235 RESID 339 (V): HA 4.056 4.056 4.642 -0.586 RESID 339 (V): CA 57.700 57.700 59.646 -1.946 RESID 339 (V): CB 30.120 30.120 34.852 -4.732 RESID 339 (V): H 7.764 7.764 7.634 0.130 RESID 340 (R): N 126.521 126.521 124.269 2.252 RESID 340 (R): HA 3.806 3.806 4.310 -0.504 RESID 340 (R): CA 54.556 54.556 56.225 -1.669 RESID 340 (R): CB 28.252 28.252 31.364 -3.112 RESID 340 (R): H 7.732 7.732 8.694 -0.962 RESID 341 (S): N 112.448 112.448 114.256 -1.808 RESID 341 (S): HA 4.809 4.809 4.824 -0.015 RESID 341 (S): CA 51.743 51.743 55.874 -4.131 RESID 341 (S): CB 61.450 61.450 65.132 -3.682 RESID 341 (S): H 7.501 7.501 7.576 -0.075 RESID 342 (P): HA 4.146 4.146 4.496 -0.350 RESID 342 (P): CA 60.820 60.820 63.040 -2.220 RESID 342 (P): CB 29.078 29.078 31.735 -2.657 RESID 343 (S): N 113.854 113.854 117.824 -3.970 RESID 343 (S): HA 4.182 4.182 4.585 -0.403 RESID 343 (S): CA 55.912 55.912 57.660 -1.748 RESID 343 (S): CB 57.500 57.500 64.757 -7.257 RESID 343 (S): H 8.012 8.012 8.345 -0.333 RESID 344 (Q): HA 3.729 3.729 4.275 -0.546 RESID 344 (Q): CA 54.023 54.023 56.818 -2.795 RESID 345 (R): N 122.400 122.400 115.904 6.496 RESID 345 (R): HA 4.128 4.128 4.470 -0.342 RESID 345 (R): CA 52.652 52.652 55.246 -2.594 RESID 345 (R): CB 28.152 28.152 31.362 -3.210 RESID 345 (R): H 8.146 8.146 7.619 0.527 RESID 346 (L): N 126.187 126.187 119.434 6.753 RESID 346 (L): HA 4.087 4.087 4.390 -0.303 RESID 346 (L): CA 50.752 50.752 53.532 -2.780 RESID 346 (L): CB 37.727 37.727 42.735 -5.008 RESID 346 (L): H 8.394 8.394 8.236 0.158 RESID 347 (D): N 125.035 125.035 120.204 4.831 RESID 347 (D): HA 3.891 3.891 4.902 -1.011 RESID 347 (D): CA 48.457 48.457 50.920 -2.463 RESID 347 (D): CB 39.439 39.439 41.799 -2.360 RESID 347 (D): H 7.647 7.647 8.412 -0.765 RESID 348 (P): HA 4.007 4.007 4.508 -0.501 RESID 348 (P): CA 62.347 62.347 63.474 -1.127 RESID 349 (S): N 113.510 113.510 114.331 -0.821 RESID 349 (S): HA 4.175 4.175 4.483 -0.308 RESID 349 (S): CA 57.172 57.172 59.011 -1.839 RESID 349 (S): H 8.291 8.291 8.003 0.288 RESID 350 (R): N 120.040 120.040 120.780 -0.740 RESID 350 (R): HA 3.622 3.622 4.706 -1.084 RESID 350 (R): CA 51.600 51.600 54.636 -3.036 RESID 350 (R): CB 27.914 27.914 31.266 -3.352 RESID 350 (R): H 7.203 7.203 7.705 -0.502 RESID 351 (T): N 118.200 118.200 116.786 1.414 RESID 351 (T): HA 4.510 4.510 5.220 -0.710 RESID 351 (T): CA 58.805 58.805 60.440 -1.635 RESID 351 (T): CB 67.675 67.675 70.868 -3.193 RESID 351 (T): H 7.157 7.157 8.538 -1.381 RESID 352 (V): N 118.051 118.051 118.120 -0.069 RESID 352 (V): HA 5.066 5.066 4.586 0.480 RESID 352 (V): CA 55.550 55.550 59.713 -4.163 RESID 352 (V): CB 30.362 30.362 34.170 -3.808 RESID 352 (V): H 9.381 9.381 7.926 1.455 RESID 353 (F): N 124.450 124.450 123.366 1.084 RESID 353 (F): HA 4.925 4.925 5.074 -0.149 RESID 353 (F): CA 53.600 53.600 57.296 -3.696 RESID 353 (F): CB 38.992 38.992 42.030 -3.038 RESID 353 (F): H 9.310 9.310 8.364 0.946 RESID 354 (V): N 126.588 126.588 125.825 0.763 RESID 354 (V): CB 29.794 29.794 35.549 -5.755 RESID 354 (V): H 8.226 8.226 7.333 0.893 RESID 355 (G): N 113.064 113.064 112.339 0.725 RESID 355 (G): CA 40.400 40.400 44.629 -4.229 RESID 355 (G): H 8.953 8.953 8.372 0.581 RESID 356 (A): N 119.100 119.100 120.269 -1.169 RESID 356 (A): HA 3.867 3.867 4.038 -0.171 RESID 356 (A): CA 49.376 49.376 53.536 -4.160 RESID 356 (A): CB 13.912 13.912 17.904 -3.992 RESID 356 (A): H 8.297 8.297 8.556 -0.259 RESID 357 (L): N 114.579 114.579 115.014 -0.435 RESID 357 (L): HA 3.568 3.568 5.022 -1.454 RESID 357 (L): CA 52.572 52.572 54.005 -1.433 RESID 357 (L): CB 39.000 39.000 41.958 -2.958 RESID 357 (L): H 7.797 7.797 7.364 0.433 RESID 359 (G): N 116.445 116.445 112.634 3.811 RESID 359 (G): CA 43.900 43.900 45.616 -1.716 RESID 359 (G): H 8.041 8.041 8.516 -0.475 RESID 360 (M): N 119.793 119.793 114.242 5.551 RESID 360 (M): CB 29.357 29.357 33.287 -3.930 RESID 360 (M): H 9.831 9.831 6.674 3.157 RESID 361 (L): N 118.702 118.702 124.227 -5.525 RESID 361 (L): CB 39.959 39.959 42.300 -2.341 RESID 361 (L): H 7.428 7.428 7.375 0.053 RESID 362 (N): N 117.397 117.397 119.504 -2.107 RESID 362 (N): CB 36.157 36.157 41.559 -5.402 RESID 362 (N): H 7.258 7.258 7.865 -0.607 RESID 363 (A): N 122.300 122.300 121.932 0.368 RESID 363 (A): CB 14.500 14.500 18.203 -3.703 RESID 363 (A): H 8.303 8.303 8.771 -0.468 RESID 364 (E): N 119.315 119.315 119.559 -0.244 RESID 364 (E): HA 2.756 2.756 3.898 -1.142 RESID 364 (E): CA 56.290 56.290 59.410 -3.120 RESID 364 (E): CB 24.819 24.819 29.272 -4.453 RESID 364 (E): H 8.105 8.105 8.112 -0.007 RESID 365 (A): N 120.919 120.919 120.459 0.460 RESID 365 (A): HA 3.507 3.507 4.157 -0.650 RESID 365 (A): CA 52.305 52.305 54.435 -2.130 RESID 365 (A): CB 16.307 16.307 18.465 -2.158 RESID 365 (A): H 7.828 7.828 7.456 0.372 RESID 366 (L): N 117.679 117.679 119.291 -1.612 RESID 366 (L): HA 3.515 3.515 3.834 -0.319 RESID 366 (L): CA 54.761 54.761 57.661 -2.900 RESID 366 (L): CB 39.200 39.200 41.424 -2.224 RESID 366 (L): H 7.688 7.688 7.486 0.202 RESID 367 (A): N 117.600 117.600 121.113 -3.513 RESID 367 (A): HA 3.534 3.534 4.059 -0.525 RESID 367 (A): CA 51.844 51.844 54.790 -2.946 RESID 367 (A): CB 15.450 15.450 17.784 -2.334 RESID 367 (A): H 7.969 7.969 8.149 -0.180 RESID 368 (A): N 121.177 121.177 121.419 -0.242 RESID 368 (A): HA 3.716 3.716 4.185 -0.469 RESID 368 (A): CA 52.237 52.237 54.817 -2.580 RESID 368 (A): CB 14.735 14.735 18.706 -3.971 RESID 368 (A): H 7.736 7.736 7.397 0.339 RESID 369 (I): N 118.905 118.905 118.472 0.433 RESID 369 (I): HA 2.305 2.305 3.263 -0.958 RESID 369 (I): CA 61.408 61.408 65.340 -3.932 RESID 369 (I): CB 35.174 35.174 37.785 -2.611 RESID 369 (I): H 7.819 7.819 7.894 -0.075 RESID 370 (L): N 115.991 115.991 118.563 -2.572 RESID 370 (L): HA 3.921 3.921 3.918 0.003 RESID 370 (L): CA 56.305 56.305 57.645 -1.340 RESID 370 (L): H 7.463 7.463 7.609 -0.146 RESID 371 (N): N 121.551 121.551 116.083 5.468 RESID 371 (N): HA 4.151 4.151 4.620 -0.469 RESID 371 (N): CA 55.000 55.000 55.486 -0.485 RESID 371 (N): H 8.662 8.662 7.907 0.755 RESID 372 (D): N 122.300 122.300 118.923 3.377 RESID 372 (D): HA 4.279 4.279 4.687 -0.408 RESID 372 (D): CA 54.200 54.200 55.660 -1.460 RESID 372 (D): CB 37.511 37.511 41.869 -4.358 RESID 372 (D): H 8.388 8.388 7.735 0.653 RESID 373 (L): N 115.880 115.880 119.166 -3.286 RESID 373 (L): HA 3.859 3.859 4.265 -0.406 RESID 373 (L): CA 53.800 53.800 55.707 -1.907 RESID 373 (L): CB 38.730 38.730 42.440 -3.710 RESID 373 (L): H 7.095 7.095 7.754 -0.659 RESID 374 (F): N 115.377 115.377 112.729 2.648 RESID 374 (F): HA 4.155 4.155 4.654 -0.499 RESID 374 (F): CA 54.750 54.750 57.525 -2.775 RESID 374 (F): H 8.142 8.142 7.259 0.883 RESID 375 (G): N 111.480 111.480 107.501 3.979 RESID 375 (G): CA 41.382 41.382 45.941 -4.559 RESID 375 (G): H 8.154 8.154 8.363 -0.209 RESID 376 (G): N 99.757 99.757 108.208 -8.451 RESID 376 (G): CA 44.360 44.360 44.199 0.161 RESID 376 (G): H 7.762 7.762 8.151 -0.389 RESID 377 (V): N 120.698 120.698 119.540 1.158 RESID 377 (V): HA 3.596 3.596 4.241 -0.645 RESID 377 (V): CA 62.152 62.152 62.781 -0.629 RESID 377 (V): CB 29.000 29.000 33.595 -4.595 RESID 377 (V): H 8.092 8.092 7.647 0.445 RESID 378 (V): N 120.667 120.667 119.319 1.348 RESID 378 (V): HA 4.344 4.344 4.410 -0.066 RESID 378 (V): CA 58.652 58.652 61.795 -3.143 RESID 378 (V): CB 30.509 30.509 34.199 -3.690 RESID 378 (V): H 8.678 8.678 8.005 0.673 RESID 379 (Y): N 123.434 123.434 119.147 4.287 RESID 379 (Y): HA 5.514 5.514 5.213 0.301 RESID 379 (Y): CA 53.800 53.800 56.989 -3.189 RESID 379 (Y): CB 40.805 40.805 42.165 -1.360 RESID 379 (Y): H 7.306 7.306 7.728 -0.422 RESID 380 (A): N 128.804 128.804 121.893 6.911 RESID 380 (A): HA 4.768 4.768 4.442 0.326 RESID 380 (A): CA 48.025 48.025 50.677 -2.652 RESID 380 (A): CB 21.650 21.650 22.480 -0.830 RESID 380 (A): H 8.063 8.063 8.065 -0.002 RESID 381 (G): N 107.523 107.523 107.469 0.054 RESID 381 (G): CA 41.262 41.262 44.239 -2.978 RESID 381 (G): H 8.706 8.706 8.433 0.273 RESID 382 (I): HA 4.034 4.034 4.388 -0.354 RESID 382 (I): CA 55.952 55.952 59.245 -3.293 RESID 382 (I): CB 35.752 35.752 38.451 -2.699 RESID 383 (D): N 128.890 128.890 129.098 -0.208 RESID 383 (D): HA 4.123 4.123 4.728 -0.605 RESID 383 (D): CA 55.300 55.300 53.052 2.248 RESID 383 (D): CB 37.305 37.305 40.217 -2.912 RESID 383 (D): H 8.729 8.729 8.436 0.293 RESID 384 (T): N 112.389 112.389 114.005 -1.616 RESID 384 (T): HA 4.715 4.715 4.168 0.547 RESID 384 (T): CA 56.409 56.409 62.557 -6.148 RESID 384 (T): CB 70.248 70.248 69.418 0.830 RESID 384 (T): H 8.346 8.346 7.686 0.660 RESID 385 (D): N 121.391 121.391 119.837 1.554 RESID 385 (D): CB 38.550 38.550 43.932 -5.382 RESID 385 (D): H 8.505 8.505 8.135 0.370 RESID 386 (K): CB 28.178 28.178 30.252 -2.074 RESID 387 (H): N 119.636 119.636 118.253 1.383 RESID 387 (H): HA 4.010 4.010 4.066 -0.056 RESID 387 (H): CA 53.600 53.600 57.536 -3.936 RESID 387 (H): H 8.032 8.032 8.235 -0.203 RESID 388 (K): N 119.631 119.631 119.825 -0.194 RESID 388 (K): CB 26.532 26.532 32.328 -5.796 RESID 388 (K): H 8.722 8.722 7.429 1.292 RESID 389 (Y): N 122.155 122.155 115.338 6.817 RESID 389 (Y): CB 39.577 39.577 35.539 4.038 RESID 389 (Y): H 8.009 8.009 8.292 -0.283 RESID 390 (P): CB 30.051 30.051 32.854 -2.803 RESID 391 (I): N 113.592 113.592 115.473 -1.881 RESID 391 (I): HA 4.144 4.144 3.859 0.285 RESID 391 (I): CA 60.021 60.021 61.834 -1.813 RESID 391 (I): H 7.308 7.308 8.474 -1.166 RESID 392 (G): N 110.863 110.863 104.080 6.783 RESID 392 (G): CA 43.165 43.165 45.153 -1.988 RESID 392 (G): H 8.098 8.098 8.174 -0.076 RESID 393 (S): N 111.682 111.682 113.449 -1.767 RESID 393 (S): HA 5.218 5.218 5.408 -0.190 RESID 393 (S): CA 53.762 53.762 56.413 -2.651 RESID 393 (S): CB 64.965 64.965 66.260 -1.295 RESID 393 (S): H 7.053 7.053 7.509 -0.456 RESID 394 (G): N 110.075 110.075 107.248 2.827 RESID 394 (G): CA 42.752 42.752 45.681 -2.929 RESID 394 (G): H 8.951 8.951 7.812 1.139 RESID 395 (R): N 120.028 120.028 116.616 3.412 RESID 395 (R): HA 5.496 5.496 5.351 0.145 RESID 395 (R): CA 51.392 51.392 55.271 -3.879 RESID 395 (R): CB 31.181 31.181 34.710 -3.529 RESID 395 (R): H 9.049 9.049 8.803 0.246 RESID 396 (V): N 119.901 119.901 119.566 0.335 RESID 396 (V): HA 5.513 5.513 4.508 1.005 RESID 396 (V): CA 58.482 58.482 59.534 -1.052 RESID 396 (V): CB 32.700 32.700 35.862 -3.162 RESID 396 (V): H 8.331 8.331 7.952 0.379 RESID 397 (T): N 124.626 124.626 118.419 6.207 RESID 397 (T): CB 67.965 67.965 71.319 -3.354 RESID 397 (T): H 8.740 8.740 8.035 0.705 RESID 398 (F): N 126.000 126.000 120.071 5.929 RESID 398 (F): HA 5.518 5.518 4.663 0.855 RESID 398 (F): CA 53.898 53.898 57.413 -3.515 RESID 398 (F): CB 40.472 40.472 42.252 -1.780 RESID 398 (F): H 8.710 8.710 7.906 0.804 RESID 399 (N): N 116.947 116.947 117.982 -1.035 RESID 399 (N): CB 35.503 35.503 41.121 -5.618 RESID 399 (N): H 9.754 9.754 8.519 1.235 RESID 400 (N): N 112.569 112.569 115.792 -3.223 RESID 400 (N): HA 4.885 4.885 4.951 -0.066 RESID 400 (N): CA 49.692 49.692 52.118 -2.426 RESID 400 (N): H 7.368 7.368 7.645 -0.277 RESID 401 (Q): N 123.400 123.400 119.027 4.373 RESID 401 (Q): H 9.082 9.082 8.973 0.109 RESID 402 (R): N 121.621 121.621 119.008 2.613 RESID 402 (R): HA 3.858 3.858 4.033 -0.175 RESID 402 (R): CA 57.262 57.262 58.904 -1.642 RESID 402 (R): CB 26.200 26.200 29.642 -3.442 RESID 402 (R): H 8.166 8.166 8.534 -0.368 RESID 403 (S): N 118.874 118.874 114.073 4.801 RESID 403 (S): HA 3.747 3.747 3.756 -0.009 RESID 403 (S): CA 59.848 59.848 59.767 0.081 RESID 403 (S): H 8.757 8.757 7.736 1.021 RESID 404 (Y): N 118.993 118.993 123.650 -4.657 RESID 404 (Y): HA 3.000 3.000 3.604 -0.604 RESID 404 (Y): CA 57.800 57.800 61.553 -3.753 RESID 404 (Y): H 6.176 6.176 7.178 -1.002 RESID 405 (L): N 118.789 118.789 116.264 2.525 RESID 405 (L): HA 3.465 3.465 4.095 -0.630 RESID 405 (L): CA 54.157 54.157 57.043 -2.886 RESID 405 (L): CB 38.543 38.543 40.737 -2.194 RESID 405 (L): H 8.307 8.307 7.611 0.696 RESID 406 (K): N 121.409 121.409 120.185 1.224 RESID 406 (K): HA 3.671 3.671 4.162 -0.491 RESID 406 (K): CA 56.362 56.362 58.715 -2.353 RESID 406 (K): CB 29.700 29.700 32.335 -2.635 RESID 406 (K): H 7.951 7.951 7.374 0.577 RESID 407 (A): N 124.066 124.066 121.924 2.142 RESID 407 (A): HA 2.378 2.378 4.373 -1.995 RESID 407 (A): CA 51.505 51.505 54.968 -3.463 RESID 407 (A): CB 15.504 15.504 18.485 -2.981 RESID 407 (A): H 6.959 6.959 7.055 -0.096 RESID 408 (V): N 114.077 114.077 114.105 -0.028 RESID 408 (V): HA 3.093 3.093 3.887 -0.794 RESID 408 (V): CA 62.520 62.520 64.950 -2.430 RESID 408 (V): CB 28.750 28.750 31.709 -2.959 RESID 408 (V): H 7.469 7.469 7.244 0.225 RESID 409 (S): N 114.801 114.801 115.587 -0.786 RESID 409 (S): HA 4.015 4.015 4.378 -0.363 RESID 409 (S): CA 57.888 57.888 59.549 -1.661 RESID 409 (S): CB 60.140 60.140 63.781 -3.640 RESID 409 (S): H 7.740 7.740 7.842 -0.102 RESID 410 (A): N 124.466 124.466 124.548 -0.082 RESID 410 (A): HA 4.075 4.075 4.163 -0.088 RESID 410 (A): CA 51.996 51.996 53.497 -1.501 RESID 410 (A): CB 16.000 16.000 19.098 -3.098 RESID 410 (A): H 7.468 7.468 7.565 -0.097 RESID 411 (A): N 114.674 114.674 118.077 -3.403 RESID 411 (A): HA 3.936 3.936 3.901 0.035 RESID 411 (A): CA 54.552 54.552 54.096 0.456 RESID 411 (A): CB 15.857 15.857 18.356 -2.499 RESID 411 (A): H 7.193 7.193 8.229 -1.036 RESID 412 (F): N 119.450 119.450 115.993 3.457 RESID 412 (F): HA 5.405 5.405 5.461 -0.056 RESID 412 (F): CA 53.754 53.754 57.394 -3.640 RESID 412 (F): CB 40.405 40.405 44.016 -3.611 RESID 412 (F): H 9.011 9.011 7.800 1.211 RESID 413 (V): N 117.908 117.908 116.307 1.601 RESID 413 (V): CB 33.273 33.273 35.949 -2.676 RESID 413 (V): H 8.389 8.389 8.761 -0.372 RESID 414 (E): N 128.444 128.444 123.882 4.562 RESID 414 (E): HA 5.231 5.231 4.653 0.578 RESID 414 (E): CA 52.975 52.975 55.029 -2.054 RESID 414 (E): CB 28.698 28.698 29.866 -1.169 RESID 414 (E): H 9.022 9.022 8.748 0.274 RESID 415 (I): N 129.990 129.990 127.113 2.877 RESID 415 (I): CB 36.922 36.922 38.376 -1.454 RESID 415 (I): H 9.098 9.098 8.530 0.568 RESID 416 (K): N 128.953 128.953 128.861 0.092 RESID 416 (K): HA 4.925 4.925 5.002 -0.077 RESID 416 (K): CA 52.800 52.800 54.980 -2.180 RESID 416 (K): CB 31.000 31.000 36.234 -5.234 RESID 416 (K): H 9.154 9.154 8.510 0.644 RESID 417 (T): N 114.926 114.926 119.409 -4.483 RESID 417 (T): HA 4.864 4.864 4.663 0.201 RESID 417 (T): CA 55.919 55.919 61.364 -5.445 RESID 417 (T): CB 69.375 69.375 71.434 -2.059 RESID 417 (T): H 8.095 8.095 8.430 -0.335 RESID 418 (T): N 112.719 112.719 115.872 -3.153 RESID 418 (T): HA 3.835 3.835 4.254 -0.419 RESID 418 (T): CA 61.900 61.900 65.291 -3.391 RESID 418 (T): CB 65.720 65.720 68.981 -3.261 RESID 418 (T): H 8.451 8.451 8.684 -0.233 RESID 419 (K): N 117.185 117.185 116.249 0.936 RESID 419 (K): HA 4.314 4.314 4.536 -0.222 RESID 419 (K): CA 53.000 53.000 55.808 -2.808 RESID 419 (K): CB 31.400 31.400 31.939 -0.539 RESID 419 (K): H 7.401 7.401 7.996 -0.595 RESID 420 (F): N 114.770 114.770 121.374 -6.604 RESID 420 (F): HA 4.816 4.816 4.659 0.157 RESID 420 (F): CA 54.297 54.297 58.612 -4.315 RESID 420 (F): CB 37.500 37.500 41.811 -4.311 RESID 420 (F): H 6.878 6.878 7.456 -0.578 RESID 421 (T): N 116.972 116.972 115.842 1.130 RESID 421 (T): HA 5.462 5.462 5.028 0.434 RESID 421 (T): CA 57.964 57.964 60.691 -2.727 RESID 421 (T): CB 68.120 68.120 70.078 -1.958 RESID 421 (T): H 8.395 8.395 7.609 0.786 RESID 422 (K): N 127.047 127.047 124.776 2.271 RESID 422 (K): CB 34.363 34.363 35.786 -1.423 RESID 422 (K): H 9.248 9.248 8.154 1.094 RESID 423 (K): N 128.818 128.818 119.897 8.921 RESID 423 (K): HA 5.198 5.198 5.490 -0.292 RESID 423 (K): CA 52.759 52.759 55.202 -2.443 RESID 423 (K): CB 30.178 30.178 34.958 -4.779 RESID 423 (K): H 8.696 8.696 8.503 0.193 RESID 424 (V): N 121.380 121.380 118.165 3.215 RESID 424 (V): HA 5.047 5.047 4.398 0.649 RESID 424 (V): CA 56.500 56.500 61.291 -4.791 RESID 424 (V): CB 29.705 29.705 35.314 -5.609 RESID 424 (V): H 8.953 8.953 8.267 0.686 RESID 425 (Q): N 123.533 123.533 123.926 -0.393 RESID 425 (Q): HA 4.790 4.790 4.518 0.272 RESID 425 (Q): CA 51.805 51.805 53.034 -1.229 RESID 425 (Q): CB 28.900 28.900 32.686 -3.786 RESID 425 (Q): H 7.855 7.855 8.378 -0.523 RESID 426 (I): N 125.572 125.572 122.935 2.637 RESID 426 (I): CB 36.957 36.957 41.134 -4.177 RESID 426 (I): H 8.423 8.423 7.976 0.447 RESID 427 (D): N 127.304 127.304 126.489 0.815 RESID 427 (D): HA 5.323 5.323 5.193 0.130 RESID 427 (D): CA 48.890 48.890 50.894 -2.004 RESID 427 (D): CB 41.791 41.791 44.817 -3.026 RESID 427 (D): H 8.972 8.972 9.180 -0.208 N HA C CA CB H RESID 220 (W): 4.368 ----- ----- ----- -2.579 0.798 RESID 221 (S): 5.170 0.046 ----- -4.358 -3.711 -0.089 RESID 222 (G): -0.802 ----- ----- -2.733 ----- -2.701 RESID 223 (Q): -2.470 0.091 ----- -5.522 -1.831 -0.136 RESID 224 (L): 10.130 -0.418 ----- -2.379 -3.245 1.124 RESID 225 (P): ----- -0.298 ----- -2.912 0.242 ----- RESID 226 (P): ----- -0.132 ----- -3.946 -3.934 ----- RESID 227 (R): 3.071 -0.377 ----- -4.516 -4.129 -0.196 RESID 228 (N): 4.044 ----- ----- ----- -1.956 -0.007 RESID 229 (Y): 3.843 ----- ----- ----- -3.686 1.206 RESID 230 (K): 3.208 ----- ----- ----- ----- 0.013 RESID 231 (N): ----- ----- ----- ----- -5.101 ----- RESID 232 (P): ----- -0.683 ----- -3.290 ----- ----- RESID 233 (I): 3.686 -0.480 ----- -3.399 -5.868 0.147 RESID 234 (Y): 5.975 -0.140 ----- -1.222 -4.590 0.638 RESID 235 (S): -2.773 ----- ----- ----- ----- -0.001 RESID 236 (C): 2.121 -0.176 ----- -0.982 -2.953 0.923 RESID 237 (K): 1.213 0.376 ----- -6.060 ----- -0.535 RESID 238 (V): 2.273 0.764 ----- ----- -2.024 1.015 RESID 239 (F): 2.415 ----- ----- ----- ----- -0.590 RESID 240 (L): 7.185 -0.186 ----- -4.520 -4.966 0.333 RESID 241 (G): -0.896 ----- ----- -4.398 ----- 0.730 RESID 242 (G): 5.574 ----- ----- -2.473 ----- 0.118 RESID 243 (V): -0.356 -0.189 ----- -1.079 -2.834 0.113 RESID 244 (P): ----- -0.690 ----- -3.741 ----- ----- RESID 245 (W): 7.076 -0.694 ----- 0.217 -4.418 0.540 RESID 246 (D): -6.621 -0.526 ----- -4.826 -6.171 0.699 RESID 247 (I): 0.475 -0.149 ----- -5.651 -1.410 -1.795 RESID 248 (T): -3.048 ----- ----- ----- ----- -0.525 RESID 249 (E): -5.250 -0.204 ----- -1.210 -2.350 0.837 RESID 250 (A): -1.297 -0.083 ----- -2.042 -2.922 0.181 RESID 251 (G): -0.387 ----- ----- -2.164 ----- -0.040 RESID 252 (L): 1.724 -0.024 ----- -1.766 -2.252 0.332 RESID 253 (V): 2.074 0.257 ----- -2.085 -2.731 0.177 RESID 254 (N): 0.745 -0.356 ----- -1.294 -2.782 0.725 RESID 255 (T): 0.670 -0.539 ----- -1.142 -3.488 -0.310 RESID 256 (F): -1.651 ----- ----- ----- -2.347 0.516 RESID 257 (R): 1.189 0.238 ----- ----- -4.166 0.832 RESID 258 (V): -4.072 -0.005 ----- -3.596 -2.175 -1.158 RESID 259 (F): 1.200 -0.319 ----- ----- -3.973 -0.082 RESID 260 (G): 1.030 ----- ----- -4.422 ----- -0.280 RESID 261 (S): -2.280 -0.346 ----- -0.467 -3.729 -0.052 RESID 262 (L): 0.899 ----- ----- ----- -2.850 0.041 RESID 263 (S): -4.533 -0.511 ----- -3.541 -2.931 -0.301 RESID 264 (V): -0.089 0.141 ----- ----- -4.008 -0.029 RESID 265 (E): 0.906 -0.665 ----- -3.253 -2.889 0.265 RESID 268 (G): 5.879 ----- ----- ----- ----- 0.410 RESID 269 (K): 5.469 -0.629 ----- 0.918 ----- -0.416 RESID 270 (D): -3.275 0.353 ----- -3.803 -4.016 0.321 RESID 271 (G): -0.294 ----- ----- -0.853 ----- -0.383 RESID 272 (K): 7.010 -0.335 ----- -1.362 -1.661 0.395 RESID 273 (H): -2.548 0.280 ----- -2.611 -2.772 0.861 RESID 274 (P): ----- ----- ----- ----- -2.406 ----- RESID 275 (R): 1.823 -0.010 ----- ----- -3.978 0.859 RESID 276 (C): 1.586 ----- ----- ----- -4.252 -0.798 RESID 277 (P): ----- -0.912 ----- -0.778 ----- ----- RESID 279 (K): -0.983 ----- ----- ----- -1.166 -0.897 RESID 280 (G): 0.225 ----- ----- ----- ----- -0.857 RESID 281 (Y): -3.115 0.458 ----- -4.943 -1.770 -0.309 RESID 282 (V): -6.529 ----- ----- ----- -2.332 -0.191 RESID 283 (Y): -0.893 ----- ----- ----- -2.097 1.150 RESID 284 (L): 0.310 ----- ----- ----- -6.544 -0.529 RESID 285 (V): 6.606 -0.401 ----- -2.442 -5.294 -0.105 RESID 286 (F): 8.665 ----- ----- ----- -3.473 0.871 RESID 287 (E): -0.683 -0.242 ----- -0.623 -2.297 -0.868 RESID 288 (L): -3.011 0.458 ----- ----- 1.162 0.161 RESID 289 (E): 6.816 -0.673 ----- -0.355 -5.448 0.522 RESID 290 (K): -2.084 -0.349 ----- -2.979 -3.181 -0.319 RESID 291 (S): 1.032 -0.269 ----- -2.192 -2.973 -0.403 RESID 292 (V): 1.533 -1.214 ----- -2.151 -2.332 -0.435 RESID 293 (R): -0.568 -0.465 ----- -1.402 -2.761 -0.614 RESID 294 (S): 0.283 -0.162 ----- -2.356 -2.969 0.339 RESID 295 (L): 3.260 -1.251 ----- -3.324 -4.355 0.138 RESID 296 (L): 3.309 -0.267 ----- -1.810 -4.741 0.482 RESID 297 (Q): 2.989 -0.279 ----- -1.227 -3.953 0.006 RESID 298 (A): 0.765 0.178 ----- -3.153 -2.663 -0.176 RESID 299 (C): 0.070 0.787 ----- ----- ----- -0.392 RESID 300 (S): 3.745 ----- ----- ----- -2.952 0.544 RESID 301 (H): 0.005 0.026 ----- -3.303 -4.930 -0.266 RESID 302 (D): 1.144 -0.055 ----- -3.015 -5.456 0.734 RESID 303 (P): ----- 0.136 ----- -4.273 -3.170 ----- RESID 304 (L): 2.183 -0.694 ----- -2.037 -3.659 0.205 RESID 305 (S): 0.310 ----- ----- ----- -0.763 -0.859 RESID 306 (P): ----- -0.267 ----- -1.619 -2.859 ----- RESID 307 (D): -0.918 0.065 ----- -3.878 -1.977 -0.032 RESID 308 (G): 4.662 ----- ----- -2.038 ----- -0.289 RESID 309 (L): 1.773 -0.377 ----- -1.821 -4.963 0.251 RESID 310 (S): 0.922 -1.199 ----- -1.954 -4.060 -0.529 RESID 311 (E): 1.069 ----- ----- ----- -4.230 0.217 RESID 312 (Y): 2.698 0.157 ----- -3.202 -2.869 0.268 RESID 313 (Y): 1.564 -0.484 ----- -2.231 ----- -0.576 RESID 314 (F): 4.676 0.477 ----- -1.624 ----- 0.292 RESID 315 (K): 6.914 0.385 ----- -1.877 -3.938 -0.296 RESID 316 (M): 1.975 ----- ----- ----- 0.349 0.541 RESID 317 (S): -0.949 0.043 ----- -4.117 -1.256 0.424 RESID 318 (S): 3.416 ----- ----- ----- ----- 0.064 RESID 320 (R): -1.121 0.050 ----- -3.833 -3.677 0.397 RESID 321 (M): 4.196 ----- ----- ----- -3.296 0.425 RESID 322 (R): 3.813 ----- ----- ----- ----- 0.173 RESID 323 (C): 2.076 -0.850 ----- -2.153 -5.638 -0.075 RESID 324 (K): 2.439 -0.149 ----- -4.217 -3.474 0.029 RESID 325 (E): 2.039 ----- ----- ----- -2.864 0.122 RESID 326 (V): 4.189 0.022 ----- ----- -4.770 0.406 RESID 327 (Q): 1.289 ----- ----- ----- -5.142 -0.290 RESID 328 (V): 9.860 ----- ----- ----- -7.150 -0.205 RESID 329 (I): 4.862 0.371 ----- ----- -5.201 1.314 RESID 330 (P): ----- 0.743 ----- -2.344 ----- ----- RESID 331 (W): -2.252 ----- ----- ----- -0.395 2.375 RESID 332 (V): 2.497 0.822 ----- -3.116 -4.228 -0.593 RESID 333 (L): -2.789 -0.159 ----- -2.179 -3.781 0.037 RESID 334 (A): 0.666 0.030 ----- -3.057 -2.907 -0.560 RESID 335 (D): 0.570 0.124 ----- -2.486 ----- -0.512 RESID 336 (S): -1.458 ----- ----- ----- -3.586 -0.039 RESID 337 (N): 0.100 0.198 ----- -2.775 0.501 -0.124 RESID 338 (F): 3.941 ----- ----- ----- -4.638 0.052 RESID 339 (V): 7.235 -0.586 ----- -1.946 -4.732 0.130 RESID 340 (R): 2.252 -0.504 ----- -1.669 -3.112 -0.962 RESID 341 (S): -1.808 -0.015 ----- -4.131 -3.682 -0.075 RESID 342 (P): ----- -0.350 ----- -2.220 -2.657 ----- RESID 343 (S): -3.970 -0.403 ----- -1.748 -7.257 -0.333 RESID 344 (Q): ----- -0.546 ----- -2.795 ----- ----- RESID 345 (R): 6.496 -0.342 ----- -2.594 -3.210 0.527 RESID 346 (L): 6.753 -0.303 ----- -2.780 -5.008 0.158 RESID 347 (D): 4.831 -1.011 ----- -2.463 -2.360 -0.765 RESID 348 (P): ----- -0.501 ----- -1.127 ----- ----- RESID 349 (S): -0.821 -0.308 ----- -1.839 ----- 0.288 RESID 350 (R): -0.740 -1.084 ----- -3.036 -3.352 -0.502 RESID 351 (T): 1.414 -0.710 ----- -1.635 -3.193 -1.381 RESID 352 (V): -0.069 0.480 ----- -4.163 -3.808 1.455 RESID 353 (F): 1.084 -0.149 ----- -3.696 -3.038 0.946 RESID 354 (V): 0.763 ----- ----- ----- -5.755 0.893 RESID 355 (G): 0.725 ----- ----- -4.229 ----- 0.581 RESID 356 (A): -1.169 -0.171 ----- -4.160 -3.992 -0.259 RESID 357 (L): -0.435 -1.454 ----- -1.433 -2.958 0.433 RESID 359 (G): 3.811 ----- ----- -1.716 ----- -0.475 RESID 360 (M): 5.551 ----- ----- ----- -3.930 3.157 RESID 361 (L): -5.525 ----- ----- ----- -2.341 0.053 RESID 362 (N): -2.107 ----- ----- ----- -5.402 -0.607 RESID 363 (A): 0.368 ----- ----- ----- -3.703 -0.468 RESID 364 (E): -0.244 -1.142 ----- -3.120 -4.453 -0.007 RESID 365 (A): 0.460 -0.650 ----- -2.130 -2.158 0.372 RESID 366 (L): -1.612 -0.319 ----- -2.900 -2.224 0.202 RESID 367 (A): -3.513 -0.525 ----- -2.946 -2.334 -0.180 RESID 368 (A): -0.242 -0.469 ----- -2.580 -3.971 0.339 RESID 369 (I): 0.433 -0.958 ----- -3.932 -2.611 -0.075 RESID 370 (L): -2.572 0.003 ----- -1.340 ----- -0.146 RESID 371 (N): 5.468 -0.469 ----- -0.485 ----- 0.755 RESID 372 (D): 3.377 -0.408 ----- -1.460 -4.358 0.653 RESID 373 (L): -3.286 -0.406 ----- -1.907 -3.710 -0.659 RESID 374 (F): 2.648 -0.499 ----- -2.775 ----- 0.883 RESID 375 (G): 3.979 ----- ----- -4.559 ----- -0.209 RESID 376 (G): -8.451 ----- ----- 0.161 ----- -0.389 RESID 377 (V): 1.158 -0.645 ----- -0.629 -4.595 0.445 RESID 378 (V): 1.348 -0.066 ----- -3.143 -3.690 0.673 RESID 379 (Y): 4.287 0.301 ----- -3.189 -1.360 -0.422 RESID 380 (A): 6.911 0.326 ----- -2.652 -0.830 -0.002 RESID 381 (G): 0.054 ----- ----- -2.978 ----- 0.273 RESID 382 (I): ----- -0.354 ----- -3.293 -2.699 ----- RESID 383 (D): -0.208 -0.605 ----- 2.248 -2.912 0.293 RESID 384 (T): -1.616 0.547 ----- -6.148 0.830 0.660 RESID 385 (D): 1.554 ----- ----- ----- -5.382 0.370 RESID 386 (K): ----- ----- ----- ----- -2.074 ----- RESID 387 (H): 1.383 -0.056 ----- -3.936 ----- -0.203 RESID 388 (K): -0.194 ----- ----- ----- -5.796 1.292 RESID 389 (Y): 6.817 ----- ----- ----- 4.038 -0.283 RESID 390 (P): ----- ----- ----- ----- -2.803 ----- RESID 391 (I): -1.881 0.285 ----- -1.813 ----- -1.166 RESID 392 (G): 6.783 ----- ----- -1.988 ----- -0.076 RESID 393 (S): -1.767 -0.190 ----- -2.651 -1.295 -0.456 RESID 394 (G): 2.827 ----- ----- -2.929 ----- 1.139 RESID 395 (R): 3.412 0.145 ----- -3.879 -3.529 0.246 RESID 396 (V): 0.335 1.005 ----- -1.052 -3.162 0.379 RESID 397 (T): 6.207 ----- ----- ----- -3.354 0.705 RESID 398 (F): 5.929 0.855 ----- -3.515 -1.780 0.804 RESID 399 (N): -1.035 ----- ----- ----- -5.618 1.235 RESID 400 (N): -3.223 -0.066 ----- -2.426 ----- -0.277 RESID 401 (Q): 4.373 ----- ----- ----- ----- 0.109 RESID 402 (R): 2.613 -0.175 ----- -1.642 -3.442 -0.368 RESID 403 (S): 4.801 -0.009 ----- 0.081 ----- 1.021 RESID 404 (Y): -4.657 -0.604 ----- -3.753 ----- -1.002 RESID 405 (L): 2.525 -0.630 ----- -2.886 -2.194 0.696 RESID 406 (K): 1.224 -0.491 ----- -2.353 -2.635 0.577 RESID 407 (A): 2.142 -1.995 ----- -3.463 -2.981 -0.096 RESID 408 (V): -0.028 -0.794 ----- -2.430 -2.959 0.225 RESID 409 (S): -0.786 -0.363 ----- -1.661 -3.640 -0.102 RESID 410 (A): -0.082 -0.088 ----- -1.501 -3.098 -0.097 RESID 411 (A): -3.403 0.035 ----- 0.456 -2.499 -1.036 RESID 412 (F): 3.457 -0.056 ----- -3.640 -3.611 1.211 RESID 413 (V): 1.601 ----- ----- ----- -2.676 -0.372 RESID 414 (E): 4.562 0.578 ----- -2.054 -1.169 0.274 RESID 415 (I): 2.877 ----- ----- ----- -1.454 0.568 RESID 416 (K): 0.092 -0.077 ----- -2.180 -5.234 0.644 RESID 417 (T): -4.483 0.201 ----- -5.445 -2.059 -0.335 RESID 418 (T): -3.153 -0.419 ----- -3.391 -3.261 -0.233 RESID 419 (K): 0.936 -0.222 ----- -2.808 -0.539 -0.595 RESID 420 (F): -6.604 0.157 ----- -4.315 -4.311 -0.578 RESID 421 (T): 1.130 0.434 ----- -2.727 -1.958 0.786 RESID 422 (K): 2.271 ----- ----- ----- -1.423 1.094 RESID 423 (K): 8.921 -0.292 ----- -2.443 -4.779 0.193 RESID 424 (V): 3.215 0.649 ----- -4.791 -5.609 0.686 RESID 425 (Q): -0.393 0.272 ----- -1.229 -3.786 -0.523 RESID 426 (I): 2.637 ----- ----- ----- -4.177 0.447 RESID 427 (D): 0.815 0.130 ----- -2.004 -3.026 -0.208 DATA CS_STAT_INFO N RMS: 3.560 ppm Count: 188 Average Difference: -1.275 +/- 3.333 ppm DATA CS_STAT_INFO HA RMS: 0.529 ppm Count: 169 Average Difference: 0.207 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.954 ppm Count: 146 Average Difference: 2.605 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 3.586 ppm Count: 160 Average Difference: 3.214 +/- 1.595 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 188 Average Difference: -0.102 +/- 0.670 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 115.935 2.929 RESID 219 (T): HA 5.281 5.281 4.401 0.880 RESID 219 (T): CA 58.257 58.257 63.059 -4.802 RESID 219 (T): CB 68.621 68.621 68.739 -0.118 RESID 219 (T): H 8.401 8.401 8.222 0.179 RESID 220 (W): N 127.537 127.537 125.498 2.039 RESID 220 (W): CB 30.305 30.305 30.642 -0.337 RESID 220 (W): H 9.110 9.110 9.199 -0.089 RESID 221 (S): N 122.817 122.817 115.747 7.070 RESID 221 (S): HA 4.918 4.918 3.499 1.419 RESID 221 (S): CA 52.565 52.565 58.257 -5.692 RESID 221 (S): CB 61.639 61.639 62.719 -1.080 RESID 221 (S): H 7.608 7.608 8.473 -0.865 RESID 222 (G): N 110.307 110.307 106.307 4.000 RESID 222 (G): CA 42.022 42.022 44.143 -2.121 RESID 222 (G): H 5.867 5.867 6.356 -0.489 RESID 223 (Q): N 120.227 120.227 115.273 4.954 RESID 223 (Q): HA 4.436 4.436 3.884 0.552 RESID 223 (Q): CA 51.100 51.100 55.900 -4.800 RESID 223 (Q): CB 27.570 27.570 26.638 0.932 RESID 223 (Q): H 8.123 8.123 7.715 0.408 RESID 224 (L): N 125.745 125.745 120.205 5.540 RESID 224 (L): HA 4.467 4.467 4.480 -0.013 RESID 224 (L): CA 50.060 50.060 52.553 -2.493 RESID 224 (L): CB 36.893 36.893 41.201 -4.308 RESID 224 (L): H 8.683 8.683 7.697 0.986 RESID 225 (P): HA 4.277 4.277 4.631 -0.354 RESID 225 (P): CA 59.348 59.348 61.770 -2.422 RESID 225 (P): CB 31.332 31.332 31.219 0.113 RESID 226 (P): HA 4.212 4.212 4.404 -0.192 RESID 226 (P): CA 59.552 59.552 63.223 -3.671 RESID 226 (P): CB 28.575 28.575 32.647 -4.072 RESID 227 (R): N 122.257 122.257 115.470 6.787 RESID 227 (R): HA 4.026 4.026 4.536 -0.510 RESID 227 (R): CA 51.800 51.800 55.094 -3.294 RESID 227 (R): CB 27.425 27.425 30.577 -3.152 RESID 227 (R): H 8.242 8.242 8.107 0.135 RESID 228 (N): N 122.350 122.350 119.417 2.933 RESID 228 (N): CB 36.230 36.230 36.924 -0.694 RESID 228 (N): H 8.118 8.118 8.259 -0.141 RESID 229 (Y): N 121.595 121.595 116.100 5.495 RESID 229 (Y): CB 36.457 36.457 38.094 -1.637 RESID 229 (Y): H 7.980 7.980 7.103 0.877 RESID 230 (K): N 124.331 124.331 121.503 2.828 RESID 230 (K): H 8.493 8.493 8.801 -0.308 RESID 231 (N): CB 35.391 35.391 37.989 -2.598 RESID 232 (P): HA 3.959 3.959 4.340 -0.381 RESID 232 (P): CA 60.032 60.032 64.463 -4.431 RESID 233 (I): N 121.736 121.736 114.923 6.813 RESID 233 (I): HA 3.975 3.975 4.070 -0.095 RESID 233 (I): CA 56.870 56.870 60.537 -3.667 RESID 233 (I): CB 36.395 36.395 41.364 -4.969 RESID 233 (I): H 7.109 7.109 7.248 -0.139 RESID 234 (Y): N 127.901 127.901 121.132 6.769 RESID 234 (Y): HA 5.062 5.062 5.045 0.017 RESID 234 (Y): CA 55.705 55.705 57.279 -1.573 RESID 234 (Y): CB 37.805 37.805 40.205 -2.400 RESID 234 (Y): H 9.341 9.341 8.887 0.454 RESID 235 (S): N 111.601 111.601 115.637 -4.036 RESID 235 (S): H 8.721 8.721 8.747 -0.026 RESID 236 (C): N 124.914 124.914 118.427 6.487 RESID 236 (C): HA 4.154 4.154 4.751 -0.597 RESID 236 (C): CA 59.700 59.700 56.749 2.950 RESID 236 (C): CB 24.610 24.610 29.266 -4.656 RESID 236 (C): H 8.971 8.971 7.347 1.624 RESID 237 (K): N 122.800 122.800 120.260 2.540 RESID 237 (K): HA 4.304 4.304 4.284 0.020 RESID 237 (K): CA 51.609 51.609 57.453 -5.844 RESID 237 (K): H 8.362 8.362 8.386 -0.024 RESID 238 (V): N 121.559 121.559 112.916 8.643 RESID 238 (V): HA 5.234 5.234 4.607 0.627 RESID 238 (V): CB 33.107 33.107 35.194 -2.087 RESID 238 (V): H 8.880 8.880 7.817 1.063 RESID 239 (F): N 127.003 127.003 122.980 4.023 RESID 239 (F): H 7.406 7.406 8.532 -1.126 RESID 240 (L): N 128.555 128.555 125.814 2.741 RESID 240 (L): HA 5.143 5.143 5.246 -0.103 RESID 240 (L): CA 49.556 49.556 53.690 -4.134 RESID 240 (L): CB 41.336 41.336 45.499 -4.163 RESID 240 (L): H 8.131 8.131 8.529 -0.398 RESID 241 (G): N 108.779 108.779 110.709 -1.930 RESID 241 (G): CA 41.260 41.260 45.356 -4.096 RESID 241 (G): H 9.078 9.078 8.125 0.953 RESID 242 (G): N 112.950 112.950 106.341 6.609 RESID 242 (G): CA 43.174 43.174 44.874 -1.700 RESID 242 (G): H 8.119 8.119 7.736 0.383 RESID 243 (V): N 114.959 114.959 118.231 -3.272 RESID 243 (V): HA 3.950 3.950 3.996 -0.046 RESID 243 (V): CA 56.800 56.800 59.289 -2.489 RESID 243 (V): CB 28.034 28.034 30.681 -2.647 RESID 243 (V): H 7.480 7.480 7.181 0.299 RESID 244 (P): HA 3.801 3.801 4.573 -0.772 RESID 244 (P): CA 60.448 60.448 64.267 -3.819 RESID 245 (W): N 122.449 122.449 119.840 2.609 RESID 245 (W): HA 4.232 4.232 4.678 -0.446 RESID 245 (W): CA 55.336 55.336 56.886 -1.550 RESID 245 (W): CB 25.386 25.386 29.466 -4.080 RESID 245 (W): H 7.847 7.847 6.870 0.977 RESID 246 (D): N 116.494 116.494 119.429 -2.935 RESID 246 (D): HA 4.313 4.313 4.545 -0.232 RESID 246 (D): CA 49.500 49.500 55.356 -5.856 RESID 246 (D): CB 35.471 35.471 41.359 -5.888 RESID 246 (D): H 7.953 7.953 7.796 0.157 RESID 247 (I): N 122.767 122.767 115.317 7.450 RESID 247 (I): HA 4.058 4.058 4.405 -0.347 RESID 247 (I): CA 56.600 56.600 61.874 -5.274 RESID 247 (I): CB 36.332 36.332 39.463 -3.131 RESID 247 (I): H 7.077 7.077 8.393 -1.316 RESID 248 (T): N 112.724 112.724 115.939 -3.215 RESID 248 (T): H 7.198 7.198 7.474 -0.276 RESID 249 (E): N 122.618 122.618 125.858 -3.240 RESID 249 (E): HA 3.882 3.882 4.033 -0.151 RESID 249 (E): CA 58.000 58.000 59.227 -1.227 RESID 249 (E): CB 27.030 27.030 29.849 -2.819 RESID 249 (E): H 9.308 9.308 8.783 0.525 RESID 250 (A): N 120.000 120.000 119.525 0.475 RESID 250 (A): HA 4.008 4.008 4.285 -0.277 RESID 250 (A): CA 52.000 52.000 53.325 -1.325 RESID 250 (A): CB 15.057 15.057 18.399 -3.342 RESID 250 (A): H 8.484 8.484 8.348 0.136 RESID 251 (G): N 107.042 107.042 107.899 -0.857 RESID 251 (G): CA 44.257 44.257 46.603 -2.346 RESID 251 (G): H 7.841 7.841 7.427 0.414 RESID 252 (L): N 124.962 124.962 122.421 2.541 RESID 252 (L): HA 3.997 3.997 3.862 0.135 RESID 252 (L): CA 55.660 55.660 56.930 -1.270 RESID 252 (L): CB 39.869 39.869 41.737 -1.868 RESID 252 (L): H 8.097 8.097 7.368 0.729 RESID 253 (V): N 121.233 121.233 118.727 2.506 RESID 253 (V): HA 3.403 3.403 3.034 0.369 RESID 253 (V): CA 64.418 64.418 65.958 -1.540 RESID 253 (V): CB 28.637 28.637 31.437 -2.800 RESID 253 (V): H 8.739 8.739 7.419 1.320 RESID 254 (N): N 116.255 116.255 116.756 -0.501 RESID 254 (N): HA 4.215 4.215 4.504 -0.289 RESID 254 (N): CA 53.200 53.200 55.206 -2.006 RESID 254 (N): CB 35.334 35.334 37.911 -2.577 RESID 254 (N): H 8.414 8.414 7.706 0.708 RESID 255 (T): N 115.375 115.375 114.320 1.055 RESID 255 (T): HA 3.776 3.776 4.183 -0.407 RESID 255 (T): CA 63.571 63.571 64.748 -1.177 RESID 255 (T): CB 66.152 66.152 69.406 -3.254 RESID 255 (T): H 7.546 7.546 7.500 0.046 RESID 256 (F): N 115.027 115.027 116.635 -1.608 RESID 256 (F): CB 37.505 37.505 39.885 -2.380 RESID 256 (F): H 7.652 7.652 6.894 0.758 RESID 257 (R): N 121.388 121.388 119.998 1.390 RESID 257 (R): HA 4.641 4.641 4.510 0.131 RESID 257 (R): CB 25.500 25.500 30.505 -5.005 RESID 257 (R): H 8.636 8.636 7.413 1.223 RESID 258 (V): N 116.444 116.444 118.902 -2.458 RESID 258 (V): HA 3.741 3.741 3.756 -0.015 RESID 258 (V): CA 60.412 60.412 63.811 -3.399 RESID 258 (V): CB 27.681 27.681 29.994 -2.313 RESID 258 (V): H 6.779 6.779 7.502 -0.723 RESID 259 (F): N 119.712 119.712 119.219 0.493 RESID 259 (F): HA 4.460 4.460 4.824 -0.364 RESID 259 (F): CB 35.648 35.648 39.057 -3.409 RESID 259 (F): H 7.583 7.583 7.435 0.148 RESID 260 (G): N 110.209 110.209 109.857 0.352 RESID 260 (G): CA 41.405 41.405 45.031 -3.626 RESID 260 (G): H 7.589 7.589 7.770 -0.181 RESID 261 (S): N 113.085 113.085 120.747 -7.662 RESID 261 (S): HA 4.257 4.257 4.644 -0.387 RESID 261 (S): CA 57.130 57.130 58.257 -1.127 RESID 261 (S): CB 60.391 60.391 63.283 -2.892 RESID 261 (S): H 8.002 8.002 8.329 -0.327 RESID 262 (L): N 124.036 124.036 128.318 -4.282 RESID 262 (L): CB 41.152 41.152 46.128 -4.976 RESID 262 (L): H 8.232 8.232 8.197 0.035 RESID 263 (S): N 114.139 114.139 118.845 -4.706 RESID 263 (S): HA 4.404 4.404 4.966 -0.562 RESID 263 (S): CA 54.057 54.057 57.319 -3.262 RESID 263 (S): CB 62.986 62.986 65.927 -2.941 RESID 263 (S): H 8.018 8.018 8.268 -0.250 RESID 264 (V): N 120.516 120.516 119.565 0.951 RESID 264 (V): HA 4.607 4.607 4.741 -0.134 RESID 264 (V): CB 31.290 31.290 35.699 -4.409 RESID 264 (V): H 8.483 8.483 8.491 -0.008 RESID 265 (E): N 124.416 124.416 123.682 0.734 RESID 265 (E): HA 4.359 4.359 4.619 -0.260 RESID 265 (E): CA 51.600 51.600 55.706 -4.106 RESID 265 (E): CB 31.000 31.000 32.861 -1.861 RESID 265 (E): H 8.766 8.766 8.429 0.337 RESID 268 (G): N 111.903 111.903 109.793 2.110 RESID 268 (G): H 8.817 8.817 8.479 0.338 RESID 269 (K): N 125.582 125.582 126.515 -0.933 RESID 269 (K): HA 3.926 3.926 4.524 -0.598 RESID 269 (K): CA 55.757 55.757 55.512 0.245 RESID 269 (K): H 7.822 7.822 8.574 -0.752 RESID 270 (D): N 116.649 116.649 122.906 -6.257 RESID 270 (D): HA 4.444 4.444 4.979 -0.535 RESID 270 (D): CA 50.535 50.535 53.542 -3.007 RESID 270 (D): CB 37.500 37.500 43.114 -5.614 RESID 270 (D): H 8.057 8.057 8.405 -0.348 RESID 271 (G): N 109.457 109.457 111.268 -1.811 RESID 271 (G): CA 43.301 43.301 45.601 -2.300 RESID 271 (G): H 7.676 7.676 8.047 -0.371 RESID 272 (K): N 125.251 125.251 119.415 5.836 RESID 272 (K): HA 3.957 3.957 4.254 -0.297 RESID 272 (K): CA 54.500 54.500 56.179 -1.679 RESID 272 (K): CB 30.225 30.225 32.470 -2.245 RESID 272 (K): H 8.541 8.541 8.054 0.487 RESID 273 (H): N 117.100 117.100 118.937 -1.837 RESID 273 (H): HA 5.104 5.104 4.837 0.267 RESID 273 (H): CA 50.422 50.422 52.654 -2.232 RESID 273 (H): CB 27.157 27.157 30.099 -2.942 RESID 273 (H): H 8.300 8.300 7.793 0.507 RESID 274 (P): CB 29.097 29.097 30.963 -1.866 RESID 275 (R): N 119.291 119.291 115.011 4.280 RESID 275 (R): HA 4.483 4.483 4.811 -0.328 RESID 275 (R): CB 28.772 28.772 29.873 -1.101 RESID 275 (R): H 8.462 8.462 7.624 0.838 RESID 276 (C): N 118.200 118.200 120.566 -2.366 RESID 276 (C): CB 26.419 26.419 26.916 -0.497 RESID 276 (C): H 7.761 7.761 7.896 -0.135 RESID 277 (P): HA 4.109 4.109 4.558 -0.449 RESID 277 (P): CA 60.725 60.725 62.265 -1.540 RESID 279 (K): N 118.721 118.721 115.975 2.746 RESID 279 (K): CB 30.831 30.831 31.979 -1.148 RESID 279 (K): H 7.631 7.631 7.699 -0.068 RESID 280 (G): N 107.027 107.027 108.156 -1.129 RESID 280 (G): H 7.666 7.666 7.994 -0.328 RESID 281 (Y): N 116.436 116.436 117.886 -1.450 RESID 281 (Y): HA 5.322 5.322 5.005 0.317 RESID 281 (Y): CA 52.118 52.118 57.886 -5.769 RESID 281 (Y): CB 38.957 38.957 41.659 -2.702 RESID 281 (Y): H 6.933 6.933 7.517 -0.584 RESID 282 (V): N 113.158 113.158 120.027 -6.869 RESID 282 (V): CB 32.278 32.278 36.601 -4.323 RESID 282 (V): H 8.070 8.070 8.904 -0.834 RESID 283 (Y): N 117.748 117.748 121.514 -3.766 RESID 283 (Y): CB 38.000 38.000 40.463 -2.463 RESID 283 (Y): H 8.730 8.730 8.500 0.230 RESID 284 (L): N 120.239 120.239 120.985 -0.746 RESID 284 (L): CB 39.032 39.032 44.613 -5.581 RESID 284 (L): H 8.609 8.609 8.538 0.071 RESID 285 (V): N 122.272 122.272 117.496 4.776 RESID 285 (V): HA 3.995 3.995 4.383 -0.388 RESID 285 (V): CA 58.300 58.300 61.458 -3.158 RESID 285 (V): CB 28.109 28.109 31.940 -3.831 RESID 285 (V): H 8.476 8.476 8.066 0.410 RESID 286 (F): N 128.522 128.522 122.439 6.083 RESID 286 (F): CB 36.752 36.752 40.177 -3.425 RESID 286 (F): H 8.632 8.632 8.049 0.583 RESID 287 (E): N 120.283 120.283 122.162 -1.879 RESID 287 (E): HA 3.922 3.922 4.226 -0.304 RESID 287 (E): CA 56.105 56.105 56.070 0.035 RESID 287 (E): CB 27.479 27.479 28.403 -0.924 RESID 287 (E): H 7.759 7.759 8.869 -1.110 RESID 288 (L): N 116.969 116.969 122.970 -6.001 RESID 288 (L): HA 4.698 4.698 3.926 0.772 RESID 288 (L): CB 42.332 42.332 41.568 0.764 RESID 288 (L): H 8.334 8.334 8.106 0.228 RESID 289 (E): N 126.093 126.093 118.363 7.730 RESID 289 (E): HA 3.700 3.700 4.355 -0.655 RESID 289 (E): CA 57.392 57.392 58.265 -0.873 RESID 289 (E): CB 25.459 25.459 31.422 -5.963 RESID 289 (E): H 8.531 8.531 7.810 0.721 RESID 290 (K): N 117.668 117.668 119.305 -1.637 RESID 290 (K): HA 3.767 3.767 4.224 -0.457 RESID 290 (K): CA 55.988 55.988 59.394 -3.406 RESID 290 (K): CB 28.619 28.619 32.407 -3.788 RESID 290 (K): H 8.156 8.156 8.142 0.014 RESID 291 (S): N 116.698 116.698 116.528 0.170 RESID 291 (S): HA 3.907 3.907 4.295 -0.388 RESID 291 (S): CA 58.720 58.720 61.789 -3.069 RESID 291 (S): CB 60.000 60.000 63.210 -3.210 RESID 291 (S): H 7.469 7.469 7.752 -0.283 RESID 292 (V): N 121.069 121.069 122.253 -1.184 RESID 292 (V): HA 2.578 2.578 3.766 -1.188 RESID 292 (V): CA 63.360 63.360 66.021 -2.661 RESID 292 (V): CB 28.330 28.330 31.140 -2.810 RESID 292 (V): H 6.979 6.979 7.374 -0.395 RESID 293 (R): N 117.043 117.043 118.251 -1.208 RESID 293 (R): HA 3.327 3.327 3.861 -0.534 RESID 293 (R): CA 57.064 57.064 59.635 -2.571 RESID 293 (R): CB 26.557 26.557 29.654 -3.097 RESID 293 (R): H 6.697 6.697 7.873 -1.176 RESID 294 (S): N 115.787 115.787 115.453 0.334 RESID 294 (S): HA 4.024 4.024 4.105 -0.081 RESID 294 (S): CA 58.715 58.715 61.502 -2.788 RESID 294 (S): CB 59.891 59.891 62.556 -2.665 RESID 294 (S): H 7.754 7.754 7.657 0.097 RESID 295 (L): N 125.452 125.452 121.826 3.626 RESID 295 (L): HA 2.587 2.587 3.891 -1.304 RESID 295 (L): CA 54.505 54.505 57.351 -2.846 RESID 295 (L): CB 37.195 37.195 41.607 -4.412 RESID 295 (L): H 7.498 7.498 7.314 0.184 RESID 296 (L): N 117.897 117.897 115.231 2.666 RESID 296 (L): HA 3.615 3.615 3.876 -0.261 RESID 296 (L): CA 55.000 55.000 56.473 -1.473 RESID 296 (L): CB 36.579 36.579 41.268 -4.689 RESID 296 (L): H 7.912 7.912 7.559 0.353 RESID 297 (Q): N 117.700 117.700 114.873 2.827 RESID 297 (Q): HA 4.035 4.035 4.231 -0.196 RESID 297 (Q): CA 55.067 55.067 56.032 -0.965 RESID 297 (Q): CB 25.551 25.551 29.441 -3.890 RESID 297 (Q): H 7.425 7.425 7.456 -0.031 RESID 298 (A): N 121.364 121.364 121.506 -0.142 RESID 298 (A): HA 4.517 4.517 4.292 0.225 RESID 298 (A): CA 49.605 49.605 52.497 -2.892 RESID 298 (A): CB 17.166 17.166 19.596 -2.430 RESID 298 (A): H 7.457 7.457 7.307 0.150 RESID 299 (C): N 117.683 117.683 116.531 1.152 RESID 299 (C): HA 4.891 4.891 4.208 0.683 RESID 299 (C): H 7.300 7.300 7.278 0.022 RESID 300 (S): N 118.007 118.007 113.662 4.345 RESID 300 (S): CB 61.478 61.478 65.837 -4.359 RESID 300 (S): H 9.383 9.383 8.959 0.424 RESID 301 (H): N 120.843 120.843 119.374 1.469 RESID 301 (H): HA 4.989 4.989 5.212 -0.223 RESID 301 (H): CA 52.766 52.766 55.846 -3.079 RESID 301 (H): CB 28.152 28.152 33.315 -5.163 RESID 301 (H): H 8.381 8.381 8.617 -0.236 RESID 302 (D): N 125.287 125.287 124.676 0.611 RESID 302 (D): HA 4.817 4.817 4.898 -0.081 RESID 302 (D): CA 48.413 48.413 51.157 -2.744 RESID 302 (D): CB 38.405 38.405 42.892 -4.487 RESID 302 (D): H 8.505 8.505 8.355 0.150 RESID 303 (P): HA 4.278 4.278 4.617 -0.339 RESID 303 (P): CA 60.652 60.652 62.808 -2.156 RESID 303 (P): CB 29.066 29.066 31.243 -2.177 RESID 304 (L): N 120.962 120.962 114.077 6.885 RESID 304 (L): HA 4.224 4.224 4.365 -0.141 RESID 304 (L): CA 51.800 51.800 55.783 -3.983 RESID 304 (L): CB 38.729 38.729 41.386 -2.657 RESID 304 (L): H 8.142 8.142 7.265 0.877 RESID 305 (S): N 117.041 117.041 113.702 3.339 RESID 305 (S): CB 60.600 60.600 63.453 -2.853 RESID 305 (S): H 7.552 7.552 7.717 -0.165 RESID 306 (P): HA 4.289 4.289 4.559 -0.270 RESID 306 (P): CA 61.348 61.348 63.788 -2.440 RESID 306 (P): CB 28.936 28.936 31.826 -2.890 RESID 307 (D): N 117.212 117.212 117.186 0.026 RESID 307 (D): HA 4.448 4.448 4.431 0.017 RESID 307 (D): CA 51.351 51.351 54.843 -3.492 RESID 307 (D): CB 38.105 38.105 41.055 -2.950 RESID 307 (D): H 7.952 7.952 8.006 -0.054 RESID 308 (G): N 108.572 108.572 105.308 3.264 RESID 308 (G): CA 43.120 43.120 44.848 -1.728 RESID 308 (G): H 7.953 7.953 7.552 0.401 RESID 309 (L): N 121.447 121.447 121.614 -0.167 RESID 309 (L): HA 4.311 4.311 4.655 -0.344 RESID 309 (L): CA 51.650 51.650 53.227 -1.577 RESID 309 (L): CB 39.532 39.532 41.681 -2.149 RESID 309 (L): H 7.780 7.780 7.756 0.024 RESID 310 (S): N 116.971 116.971 115.073 1.898 RESID 310 (S): HA 4.406 4.406 4.378 0.028 RESID 310 (S): CA 55.048 55.048 59.025 -3.977 RESID 310 (S): CB 61.180 61.180 64.294 -3.114 RESID 310 (S): H 8.039 8.039 7.569 0.470 RESID 311 (E): N 122.896 122.896 118.367 4.529 RESID 311 (E): CB 29.305 29.305 34.043 -4.738 RESID 311 (E): H 8.209 8.209 7.738 0.471 RESID 312 (Y): N 122.736 122.736 118.292 4.444 RESID 312 (Y): HA 5.114 5.114 5.085 0.029 RESID 312 (Y): CA 54.166 54.166 55.917 -1.751 RESID 312 (Y): CB 37.905 37.905 40.560 -2.655 RESID 312 (Y): H 8.540 8.540 7.928 0.612 RESID 313 (Y): N 118.915 118.915 118.009 0.906 RESID 313 (Y): HA 5.110 5.110 5.366 -0.256 RESID 313 (Y): CA 54.492 54.492 57.134 -2.642 RESID 313 (Y): H 8.616 8.616 8.571 0.045 RESID 314 (F): N 125.367 125.367 119.328 6.039 RESID 314 (F): HA 5.546 5.546 5.029 0.517 RESID 314 (F): CA 54.083 54.083 56.735 -2.652 RESID 314 (F): H 9.480 9.480 9.446 0.034 RESID 315 (K): N 127.412 127.412 123.652 3.760 RESID 315 (K): HA 4.969 4.969 4.528 0.441 RESID 315 (K): CA 53.717 53.717 54.768 -1.051 RESID 315 (K): CB 30.210 30.210 33.545 -3.335 RESID 315 (K): H 7.404 7.404 8.145 -0.741 RESID 316 (M): N 122.537 122.537 119.293 3.244 RESID 316 (M): CB 33.595 33.595 32.327 1.268 RESID 316 (M): H 8.668 8.668 8.631 0.037 RESID 317 (S): N 115.991 115.991 114.604 1.387 RESID 317 (S): HA 4.811 4.811 4.837 -0.026 RESID 317 (S): CA 54.400 54.400 57.161 -2.761 RESID 317 (S): CB 62.700 62.700 65.275 -2.575 RESID 317 (S): H 8.261 8.261 7.794 0.467 RESID 318 (S): N 119.351 119.351 117.839 1.512 RESID 318 (S): H 8.712 8.712 8.873 -0.161 RESID 320 (R): N 116.241 116.241 119.338 -3.097 RESID 320 (R): HA 4.173 4.173 4.398 -0.225 RESID 320 (R): CA 53.343 53.343 57.488 -4.145 RESID 320 (R): CB 26.678 26.678 30.683 -4.005 RESID 320 (R): H 8.467 8.467 8.055 0.412 RESID 321 (M): N 119.464 119.464 118.434 1.030 RESID 321 (M): CB 30.305 30.305 33.171 -2.866 RESID 321 (M): H 7.657 7.657 7.777 -0.120 RESID 322 (R): N 123.100 123.100 116.952 6.148 RESID 322 (R): H 8.239 8.239 8.224 0.015 RESID 323 (C): N 119.900 119.900 115.574 4.326 RESID 323 (C): HA 4.062 4.062 4.607 -0.545 RESID 323 (C): CA 55.848 55.848 59.072 -3.224 RESID 323 (C): CB 24.344 24.344 29.775 -5.431 RESID 323 (C): H 8.335 8.335 8.652 -0.317 RESID 324 (K): N 126.400 126.400 120.191 6.209 RESID 324 (K): HA 4.339 4.339 4.729 -0.390 RESID 324 (K): CA 51.770 51.770 54.958 -3.188 RESID 324 (K): CB 31.952 31.952 35.156 -3.204 RESID 324 (K): H 8.687 8.687 8.265 0.422 RESID 325 (E): N 126.339 126.339 118.777 7.562 RESID 325 (E): CB 27.457 27.457 31.686 -4.229 RESID 325 (E): H 8.612 8.612 8.467 0.145 RESID 326 (V): N 124.540 124.540 119.896 4.644 RESID 326 (V): HA 4.598 4.598 4.578 0.020 RESID 326 (V): CB 31.062 31.062 35.705 -4.643 RESID 326 (V): H 9.125 9.125 8.806 0.319 RESID 327 (Q): N 126.554 126.554 122.285 4.269 RESID 327 (Q): CB 26.648 26.648 31.197 -4.549 RESID 327 (Q): H 8.843 8.843 8.047 0.796 RESID 328 (V): N 128.378 128.378 118.102 10.276 RESID 328 (V): CB 28.740 28.740 35.951 -7.211 RESID 328 (V): H 8.404 8.404 8.551 -0.147 RESID 329 (I): N 127.033 127.033 123.604 3.429 RESID 329 (I): HA 5.034 5.034 4.721 0.313 RESID 329 (I): CB 35.900 35.900 41.686 -5.786 RESID 329 (I): H 9.475 9.475 8.617 0.858 RESID 330 (P): HA 5.209 5.209 4.809 0.400 RESID 330 (P): CA 59.600 59.600 62.229 -2.629 RESID 331 (W): N 120.805 120.805 123.979 -3.174 RESID 331 (W): CB 29.589 29.589 29.688 -0.099 RESID 331 (W): H 10.250 10.250 8.120 2.130 RESID 332 (V): N 130.500 130.500 127.689 2.811 RESID 332 (V): HA 4.886 4.886 4.289 0.597 RESID 332 (V): CA 57.871 57.871 60.782 -2.911 RESID 332 (V): CB 28.900 28.900 33.484 -4.584 RESID 332 (V): H 7.842 7.842 8.164 -0.322 RESID 333 (L): N 125.955 125.955 126.467 -0.512 RESID 333 (L): HA 4.080 4.080 4.204 -0.124 RESID 333 (L): CA 55.500 55.500 57.937 -2.437 RESID 333 (L): CB 37.573 37.573 42.157 -4.585 RESID 333 (L): H 8.452 8.452 9.047 -0.595 RESID 334 (A): N 120.741 120.741 117.810 2.931 RESID 334 (A): HA 4.096 4.096 4.177 -0.081 RESID 334 (A): CA 51.210 51.210 52.876 -1.666 RESID 334 (A): CB 15.908 15.908 18.205 -2.297 RESID 334 (A): H 7.952 7.952 8.404 -0.452 RESID 335 (D): N 116.263 116.263 115.989 0.274 RESID 335 (D): HA 4.921 4.921 4.773 0.148 RESID 335 (D): CA 52.320 52.320 54.724 -2.404 RESID 335 (D): H 7.677 7.677 8.176 -0.499 RESID 336 (S): N 113.949 113.949 113.200 0.749 RESID 336 (S): CB 61.415 61.415 65.976 -4.561 RESID 336 (S): H 7.891 7.891 8.142 -0.251 RESID 337 (N): N 117.100 117.100 117.796 -0.696 RESID 337 (N): HA 5.250 5.250 5.276 -0.026 RESID 337 (N): CA 50.433 50.433 52.935 -2.502 RESID 337 (N): CB 41.491 41.491 41.734 -0.243 RESID 337 (N): H 7.434 7.434 7.792 -0.358 RESID 338 (F): N 121.800 121.800 119.009 2.791 RESID 338 (F): CB 38.609 38.609 42.783 -4.174 RESID 338 (F): H 8.619 8.619 8.624 -0.005 RESID 339 (V): N 127.256 127.256 120.214 7.042 RESID 339 (V): HA 4.056 4.056 4.244 -0.188 RESID 339 (V): CA 57.700 57.700 59.129 -1.429 RESID 339 (V): CB 30.120 30.120 34.332 -4.212 RESID 339 (V): H 7.764 7.764 7.873 -0.109 RESID 340 (R): N 126.521 126.521 123.367 3.154 RESID 340 (R): HA 3.806 3.806 4.406 -0.600 RESID 340 (R): CA 54.556 54.556 54.696 -0.140 RESID 340 (R): CB 28.252 28.252 31.206 -2.954 RESID 340 (R): H 7.732 7.732 8.022 -0.290 RESID 341 (S): N 112.448 112.448 114.816 -2.368 RESID 341 (S): HA 4.809 4.809 4.892 -0.083 RESID 341 (S): CA 51.743 51.743 56.248 -4.505 RESID 341 (S): CB 61.450 61.450 64.632 -3.182 RESID 341 (S): H 7.501 7.501 7.668 -0.167 RESID 342 (P): HA 4.146 4.146 4.611 -0.465 RESID 342 (P): CA 60.820 60.820 63.907 -3.087 RESID 342 (P): CB 29.078 29.078 32.431 -3.353 RESID 343 (S): N 113.854 113.854 111.495 2.359 RESID 343 (S): HA 4.182 4.182 4.489 -0.307 RESID 343 (S): CA 55.912 55.912 58.051 -2.139 RESID 343 (S): CB 57.500 57.500 63.624 -6.125 RESID 343 (S): H 8.012 8.012 7.963 0.049 RESID 344 (Q): HA 3.729 3.729 4.590 -0.861 RESID 344 (Q): CA 54.023 54.023 55.286 -1.263 RESID 345 (R): N 122.400 122.400 118.151 4.249 RESID 345 (R): HA 4.128 4.128 4.422 -0.294 RESID 345 (R): CA 52.652 52.652 54.657 -2.005 RESID 345 (R): CB 28.152 28.152 30.993 -2.841 RESID 345 (R): H 8.146 8.146 8.154 -0.008 RESID 346 (L): N 126.187 126.187 121.765 4.422 RESID 346 (L): HA 4.087 4.087 4.014 0.073 RESID 346 (L): CA 50.752 50.752 55.996 -5.244 RESID 346 (L): CB 37.727 37.727 42.069 -4.342 RESID 346 (L): H 8.394 8.394 8.045 0.349 RESID 347 (D): N 125.035 125.035 121.236 3.799 RESID 347 (D): HA 3.891 3.891 4.835 -0.944 RESID 347 (D): CA 48.457 48.457 50.812 -2.355 RESID 347 (D): CB 39.439 39.439 43.522 -4.083 RESID 347 (D): H 7.647 7.647 8.227 -0.580 RESID 348 (P): HA 4.007 4.007 4.616 -0.609 RESID 348 (P): CA 62.347 62.347 63.499 -1.152 RESID 349 (S): N 113.510 113.510 114.069 -0.559 RESID 349 (S): HA 4.175 4.175 4.708 -0.533 RESID 349 (S): CA 57.172 57.172 58.270 -1.099 RESID 349 (S): H 8.291 8.291 8.617 -0.326 RESID 350 (R): N 120.040 120.040 122.741 -2.701 RESID 350 (R): HA 3.622 3.622 4.674 -1.052 RESID 350 (R): CA 51.600 51.600 55.076 -3.476 RESID 350 (R): CB 27.914 27.914 30.603 -2.689 RESID 350 (R): H 7.203 7.203 7.728 -0.525 RESID 351 (T): N 118.200 118.200 115.761 2.439 RESID 351 (T): HA 4.510 4.510 5.397 -0.887 RESID 351 (T): CA 58.805 58.805 59.759 -0.954 RESID 351 (T): CB 67.675 67.675 70.883 -3.208 RESID 351 (T): H 7.157 7.157 7.808 -0.651 RESID 352 (V): N 118.051 118.051 119.098 -1.047 RESID 352 (V): HA 5.066 5.066 4.663 0.403 RESID 352 (V): CA 55.550 55.550 59.408 -3.858 RESID 352 (V): CB 30.362 30.362 34.465 -4.103 RESID 352 (V): H 9.381 9.381 8.034 1.347 RESID 353 (F): N 124.450 124.450 121.806 2.644 RESID 353 (F): HA 4.925 4.925 5.071 -0.146 RESID 353 (F): CA 53.600 53.600 57.260 -3.660 RESID 353 (F): CB 38.992 38.992 41.355 -2.363 RESID 353 (F): H 9.310 9.310 8.272 1.038 RESID 354 (V): N 126.588 126.588 123.889 2.699 RESID 354 (V): CB 29.794 29.794 35.739 -5.945 RESID 354 (V): H 8.226 8.226 7.663 0.563 RESID 355 (G): N 113.064 113.064 110.942 2.122 RESID 355 (G): CA 40.400 40.400 44.673 -4.273 RESID 355 (G): H 8.953 8.953 8.246 0.707 RESID 356 (A): N 119.100 119.100 120.864 -1.764 RESID 356 (A): HA 3.867 3.867 3.987 -0.120 RESID 356 (A): CA 49.376 49.376 52.725 -3.349 RESID 356 (A): CB 13.912 13.912 17.275 -3.363 RESID 356 (A): H 8.297 8.297 8.302 -0.005 RESID 357 (L): N 114.579 114.579 117.575 -2.996 RESID 357 (L): HA 3.568 3.568 4.312 -0.744 RESID 357 (L): CA 52.572 52.572 54.337 -1.765 RESID 357 (L): CB 39.000 39.000 42.474 -3.474 RESID 357 (L): H 7.797 7.797 7.556 0.241 RESID 359 (G): N 116.445 116.445 108.425 8.020 RESID 359 (G): CA 43.900 43.900 45.246 -1.346 RESID 359 (G): H 8.041 8.041 8.435 -0.394 RESID 360 (M): N 119.793 119.793 113.901 5.892 RESID 360 (M): CB 29.357 29.357 33.254 -3.897 RESID 360 (M): H 9.831 9.831 6.942 2.889 RESID 361 (L): N 118.702 118.702 122.855 -4.153 RESID 361 (L): CB 39.959 39.959 43.098 -3.139 RESID 361 (L): H 7.428 7.428 7.711 -0.283 RESID 362 (N): N 117.397 117.397 121.938 -4.541 RESID 362 (N): CB 36.157 36.157 40.694 -4.537 RESID 362 (N): H 7.258 7.258 7.998 -0.740 RESID 363 (A): N 122.300 122.300 120.331 1.969 RESID 363 (A): CB 14.500 14.500 18.678 -4.178 RESID 363 (A): H 8.303 8.303 8.731 -0.428 RESID 364 (E): N 119.315 119.315 117.548 1.767 RESID 364 (E): HA 2.756 2.756 3.937 -1.181 RESID 364 (E): CA 56.290 56.290 58.718 -2.428 RESID 364 (E): CB 24.819 24.819 29.129 -4.310 RESID 364 (E): H 8.105 8.105 8.735 -0.630 RESID 365 (A): N 120.919 120.919 121.816 -0.897 RESID 365 (A): HA 3.507 3.507 4.002 -0.495 RESID 365 (A): CA 52.305 52.305 54.582 -2.277 RESID 365 (A): CB 16.307 16.307 18.154 -1.847 RESID 365 (A): H 7.828 7.828 7.480 0.348 RESID 366 (L): N 117.679 117.679 119.545 -1.866 RESID 366 (L): HA 3.515 3.515 3.766 -0.251 RESID 366 (L): CA 54.761 54.761 57.535 -2.774 RESID 366 (L): CB 39.200 39.200 41.551 -2.351 RESID 366 (L): H 7.688 7.688 7.491 0.197 RESID 367 (A): N 117.600 117.600 119.459 -1.859 RESID 367 (A): HA 3.534 3.534 3.515 0.019 RESID 367 (A): CA 51.844 51.844 54.306 -2.462 RESID 367 (A): CB 15.450 15.450 17.226 -1.776 RESID 367 (A): H 7.969 7.969 7.847 0.122 RESID 368 (A): N 121.177 121.177 120.832 0.345 RESID 368 (A): HA 3.716 3.716 4.148 -0.432 RESID 368 (A): CA 52.237 52.237 54.616 -2.379 RESID 368 (A): CB 14.735 14.735 18.386 -3.651 RESID 368 (A): H 7.736 7.736 7.411 0.325 RESID 369 (I): N 118.905 118.905 118.329 0.576 RESID 369 (I): HA 2.305 2.305 3.426 -1.121 RESID 369 (I): CA 61.408 61.408 64.338 -2.930 RESID 369 (I): CB 35.174 35.174 37.801 -2.627 RESID 369 (I): H 7.819 7.819 7.402 0.417 RESID 370 (L): N 115.991 115.991 117.258 -1.267 RESID 370 (L): HA 3.921 3.921 4.427 -0.506 RESID 370 (L): CA 56.305 56.305 56.186 0.119 RESID 370 (L): H 7.463 7.463 7.578 -0.115 RESID 371 (N): N 121.551 121.551 114.794 6.757 RESID 371 (N): HA 4.151 4.151 4.769 -0.618 RESID 371 (N): CA 55.000 55.000 54.407 0.593 RESID 371 (N): H 8.662 8.662 7.852 0.810 RESID 372 (D): N 122.300 122.300 119.002 3.298 RESID 372 (D): HA 4.279 4.279 4.859 -0.580 RESID 372 (D): CA 54.200 54.200 54.503 -0.303 RESID 372 (D): CB 37.511 37.511 42.390 -4.879 RESID 372 (D): H 8.388 8.388 7.834 0.554 RESID 373 (L): N 115.880 115.880 118.772 -2.892 RESID 373 (L): HA 3.859 3.859 4.196 -0.337 RESID 373 (L): CA 53.800 53.800 54.868 -1.068 RESID 373 (L): CB 38.730 38.730 42.333 -3.603 RESID 373 (L): H 7.095 7.095 7.232 -0.137 RESID 374 (F): N 115.377 115.377 115.781 -0.404 RESID 374 (F): HA 4.155 4.155 4.675 -0.520 RESID 374 (F): CA 54.750 54.750 56.839 -2.089 RESID 374 (F): H 8.142 8.142 7.752 0.390 RESID 375 (G): N 111.480 111.480 107.129 4.351 RESID 375 (G): CA 41.382 41.382 45.728 -4.346 RESID 375 (G): H 8.154 8.154 8.090 0.064 RESID 376 (G): N 99.757 99.757 106.897 -7.140 RESID 376 (G): CA 44.360 44.360 44.823 -0.463 RESID 376 (G): H 7.762 7.762 7.775 -0.013 RESID 377 (V): N 120.698 120.698 118.209 2.489 RESID 377 (V): HA 3.596 3.596 5.238 -1.642 RESID 377 (V): CA 62.152 62.152 60.409 1.743 RESID 377 (V): CB 29.000 29.000 35.703 -6.703 RESID 377 (V): H 8.092 8.092 8.098 -0.006 RESID 378 (V): N 120.667 120.667 118.306 2.361 RESID 378 (V): HA 4.344 4.344 4.531 -0.187 RESID 378 (V): CA 58.652 58.652 61.350 -2.698 RESID 378 (V): CB 30.509 30.509 35.057 -4.548 RESID 378 (V): H 8.678 8.678 8.497 0.181 RESID 379 (Y): N 123.434 123.434 118.370 5.064 RESID 379 (Y): HA 5.514 5.514 4.872 0.642 RESID 379 (Y): CA 53.800 53.800 57.537 -3.737 RESID 379 (Y): CB 40.805 40.805 41.398 -0.593 RESID 379 (Y): H 7.306 7.306 7.867 -0.561 RESID 380 (A): N 128.804 128.804 122.803 6.001 RESID 380 (A): HA 4.768 4.768 4.488 0.280 RESID 380 (A): CA 48.025 48.025 50.628 -2.603 RESID 380 (A): CB 21.650 21.650 22.568 -0.918 RESID 380 (A): H 8.063 8.063 8.161 -0.098 RESID 381 (G): N 107.523 107.523 107.278 0.245 RESID 381 (G): CA 41.262 41.262 44.447 -3.185 RESID 381 (G): H 8.706 8.706 8.615 0.091 RESID 382 (I): HA 4.034 4.034 4.644 -0.610 RESID 382 (I): CA 55.952 55.952 57.885 -1.933 RESID 382 (I): CB 35.752 35.752 40.534 -4.782 RESID 383 (D): N 128.890 128.890 129.067 -0.177 RESID 383 (D): HA 4.123 4.123 4.702 -0.579 RESID 383 (D): CA 55.300 55.300 54.113 1.187 RESID 383 (D): CB 37.305 37.305 38.878 -1.573 RESID 383 (D): H 8.729 8.729 8.516 0.213 RESID 384 (T): N 112.389 112.389 112.309 0.080 RESID 384 (T): HA 4.715 4.715 4.218 0.497 RESID 384 (T): CA 56.409 56.409 63.117 -6.708 RESID 384 (T): CB 70.248 70.248 69.481 0.767 RESID 384 (T): H 8.346 8.346 7.665 0.681 RESID 385 (D): N 121.391 121.391 120.545 0.846 RESID 385 (D): CB 38.550 38.550 42.597 -4.047 RESID 385 (D): H 8.505 8.505 7.855 0.650 RESID 386 (K): CB 28.178 28.178 31.637 -3.459 RESID 387 (H): N 119.636 119.636 118.115 1.521 RESID 387 (H): HA 4.010 4.010 4.228 -0.218 RESID 387 (H): CA 53.600 53.600 57.184 -3.583 RESID 387 (H): H 8.032 8.032 8.710 -0.678 RESID 388 (K): N 119.631 119.631 118.455 1.176 RESID 388 (K): CB 26.532 26.532 33.555 -7.023 RESID 388 (K): H 8.722 8.722 7.787 0.935 RESID 389 (Y): N 122.155 122.155 116.555 5.600 RESID 389 (Y): CB 39.577 39.577 35.661 3.916 RESID 389 (Y): H 8.009 8.009 8.293 -0.284 RESID 390 (P): CB 30.051 30.051 32.705 -2.654 RESID 391 (I): N 113.592 113.592 118.867 -5.275 RESID 391 (I): HA 4.144 4.144 3.901 0.243 RESID 391 (I): CA 60.021 60.021 62.040 -2.019 RESID 391 (I): H 7.308 7.308 8.443 -1.135 RESID 392 (G): N 110.863 110.863 104.200 6.663 RESID 392 (G): CA 43.165 43.165 44.807 -1.642 RESID 392 (G): H 8.098 8.098 8.036 0.062 RESID 393 (S): N 111.682 111.682 113.775 -2.093 RESID 393 (S): HA 5.218 5.218 5.244 -0.026 RESID 393 (S): CA 53.762 53.762 57.542 -3.780 RESID 393 (S): CB 64.965 64.965 66.788 -1.823 RESID 393 (S): H 7.053 7.053 7.507 -0.454 RESID 394 (G): N 110.075 110.075 108.747 1.328 RESID 394 (G): CA 42.752 42.752 45.773 -3.021 RESID 394 (G): H 8.951 8.951 8.484 0.467 RESID 395 (R): N 120.028 120.028 117.415 2.613 RESID 395 (R): HA 5.496 5.496 5.469 0.027 RESID 395 (R): CA 51.392 51.392 54.841 -3.449 RESID 395 (R): CB 31.181 31.181 34.814 -3.633 RESID 395 (R): H 9.049 9.049 8.859 0.190 RESID 396 (V): N 119.901 119.901 119.631 0.270 RESID 396 (V): HA 5.513 5.513 4.474 1.039 RESID 396 (V): CA 58.482 58.482 60.234 -1.752 RESID 396 (V): CB 32.700 32.700 35.237 -2.537 RESID 396 (V): H 8.331 8.331 8.055 0.276 RESID 397 (T): N 124.626 124.626 119.394 5.232 RESID 397 (T): CB 67.965 67.965 70.287 -2.322 RESID 397 (T): H 8.740 8.740 8.781 -0.041 RESID 398 (F): N 126.000 126.000 125.483 0.517 RESID 398 (F): HA 5.518 5.518 4.561 0.957 RESID 398 (F): CA 53.898 53.898 59.873 -5.976 RESID 398 (F): CB 40.472 40.472 39.786 0.686 RESID 398 (F): H 8.710 8.710 8.237 0.473 RESID 399 (N): N 116.947 116.947 116.311 0.636 RESID 399 (N): CB 35.503 35.503 37.577 -2.074 RESID 399 (N): H 9.754 9.754 8.503 1.251 RESID 400 (N): N 112.569 112.569 113.969 -1.400 RESID 400 (N): HA 4.885 4.885 4.858 0.027 RESID 400 (N): CA 49.692 49.692 52.370 -2.678 RESID 400 (N): H 7.368 7.368 7.933 -0.565 RESID 401 (Q): N 123.400 123.400 120.145 3.255 RESID 401 (Q): H 9.082 9.082 8.700 0.382 RESID 402 (R): N 121.621 121.621 120.334 1.287 RESID 402 (R): HA 3.858 3.858 4.110 -0.252 RESID 402 (R): CA 57.262 57.262 58.504 -1.242 RESID 402 (R): CB 26.200 26.200 28.666 -2.466 RESID 402 (R): H 8.166 8.166 8.524 -0.358 RESID 403 (S): N 118.874 118.874 115.280 3.594 RESID 403 (S): HA 3.747 3.747 4.035 -0.288 RESID 403 (S): CA 59.848 59.848 60.684 -0.836 RESID 403 (S): H 8.757 8.757 7.996 0.761 RESID 404 (Y): N 118.993 118.993 123.382 -4.389 RESID 404 (Y): HA 3.000 3.000 3.532 -0.532 RESID 404 (Y): CA 57.800 57.800 61.608 -3.808 RESID 404 (Y): H 6.176 6.176 7.586 -1.410 RESID 405 (L): N 118.789 118.789 116.704 2.085 RESID 405 (L): HA 3.465 3.465 4.172 -0.707 RESID 405 (L): CA 54.157 54.157 57.177 -3.020 RESID 405 (L): CB 38.543 38.543 40.674 -2.131 RESID 405 (L): H 8.307 8.307 7.698 0.609 RESID 406 (K): N 121.409 121.409 120.473 0.936 RESID 406 (K): HA 3.671 3.671 4.220 -0.549 RESID 406 (K): CA 56.362 56.362 58.829 -2.467 RESID 406 (K): CB 29.700 29.700 32.578 -2.878 RESID 406 (K): H 7.951 7.951 7.583 0.368 RESID 407 (A): N 124.066 124.066 122.067 1.999 RESID 407 (A): HA 2.378 2.378 4.392 -2.014 RESID 407 (A): CA 51.505 51.505 55.196 -3.691 RESID 407 (A): CB 15.504 15.504 18.550 -3.046 RESID 407 (A): H 6.959 6.959 7.540 -0.581 RESID 408 (V): N 114.077 114.077 114.578 -0.501 RESID 408 (V): HA 3.093 3.093 3.850 -0.757 RESID 408 (V): CA 62.520 62.520 65.203 -2.683 RESID 408 (V): CB 28.750 28.750 31.542 -2.792 RESID 408 (V): H 7.469 7.469 7.367 0.102 RESID 409 (S): N 114.801 114.801 115.594 -0.793 RESID 409 (S): HA 4.015 4.015 4.348 -0.333 RESID 409 (S): CA 57.888 57.888 59.839 -1.951 RESID 409 (S): CB 60.140 60.140 63.638 -3.498 RESID 409 (S): H 7.740 7.740 7.806 -0.066 RESID 410 (A): N 124.466 124.466 124.220 0.246 RESID 410 (A): HA 4.075 4.075 4.219 -0.144 RESID 410 (A): CA 51.996 51.996 52.877 -0.881 RESID 410 (A): CB 16.000 16.000 19.207 -3.207 RESID 410 (A): H 7.468 7.468 7.445 0.023 RESID 411 (A): N 114.674 114.674 119.112 -4.438 RESID 411 (A): HA 3.936 3.936 4.104 -0.168 RESID 411 (A): CA 54.552 54.552 54.078 0.474 RESID 411 (A): CB 15.857 15.857 18.273 -2.416 RESID 411 (A): H 7.193 7.193 8.306 -1.113 RESID 412 (F): N 119.450 119.450 115.598 3.852 RESID 412 (F): HA 5.405 5.405 5.259 0.146 RESID 412 (F): CA 53.754 53.754 57.552 -3.798 RESID 412 (F): CB 40.405 40.405 43.609 -3.204 RESID 412 (F): H 9.011 9.011 7.671 1.340 RESID 413 (V): N 117.908 117.908 116.894 1.014 RESID 413 (V): CB 33.273 33.273 35.533 -2.260 RESID 413 (V): H 8.389 8.389 8.441 -0.052 RESID 414 (E): N 128.444 128.444 121.152 7.292 RESID 414 (E): HA 5.231 5.231 4.956 0.275 RESID 414 (E): CA 52.975 52.975 55.201 -2.226 RESID 414 (E): CB 28.698 28.698 31.582 -2.884 RESID 414 (E): H 9.022 9.022 8.393 0.629 RESID 415 (I): N 129.990 129.990 125.940 4.050 RESID 415 (I): CB 36.922 36.922 39.124 -2.202 RESID 415 (I): H 9.098 9.098 9.307 -0.209 RESID 416 (K): N 128.953 128.953 127.456 1.497 RESID 416 (K): HA 4.925 4.925 4.643 0.282 RESID 416 (K): CA 52.800 52.800 54.498 -1.698 RESID 416 (K): CB 31.000 31.000 32.285 -1.285 RESID 416 (K): H 9.154 9.154 8.749 0.405 RESID 417 (T): N 114.926 114.926 112.614 2.312 RESID 417 (T): HA 4.864 4.864 4.388 0.476 RESID 417 (T): CA 55.919 55.919 61.362 -5.443 RESID 417 (T): CB 69.375 69.375 69.888 -0.513 RESID 417 (T): H 8.095 8.095 7.799 0.296 RESID 418 (T): N 112.719 112.719 113.355 -0.636 RESID 418 (T): HA 3.835 3.835 4.265 -0.430 RESID 418 (T): CA 61.900 61.900 63.742 -1.841 RESID 418 (T): CB 65.720 65.720 68.104 -2.384 RESID 418 (T): H 8.451 8.451 8.549 -0.098 RESID 419 (K): N 117.185 117.185 118.625 -1.440 RESID 419 (K): HA 4.314 4.314 4.392 -0.078 RESID 419 (K): CA 53.000 53.000 55.922 -2.922 RESID 419 (K): CB 31.400 31.400 35.319 -3.919 RESID 419 (K): H 7.401 7.401 7.413 -0.012 RESID 420 (F): N 114.770 114.770 120.753 -5.983 RESID 420 (F): HA 4.816 4.816 4.544 0.272 RESID 420 (F): CA 54.297 54.297 57.816 -3.519 RESID 420 (F): CB 37.500 37.500 42.497 -4.997 RESID 420 (F): H 6.878 6.878 7.635 -0.757 RESID 421 (T): N 116.972 116.972 116.470 0.502 RESID 421 (T): HA 5.462 5.462 4.920 0.542 RESID 421 (T): CA 57.964 57.964 60.587 -2.623 RESID 421 (T): CB 68.120 68.120 68.353 -0.233 RESID 421 (T): H 8.395 8.395 7.879 0.516 RESID 422 (K): N 127.047 127.047 122.049 4.998 RESID 422 (K): CB 34.363 34.363 36.821 -2.458 RESID 422 (K): H 9.248 9.248 7.962 1.286 RESID 423 (K): N 128.818 128.818 118.803 10.015 RESID 423 (K): HA 5.198 5.198 5.566 -0.368 RESID 423 (K): CA 52.759 52.759 54.877 -2.118 RESID 423 (K): CB 30.178 30.178 36.377 -6.199 RESID 423 (K): H 8.696 8.696 8.543 0.153 RESID 424 (V): N 121.380 121.380 112.142 9.238 RESID 424 (V): HA 5.047 5.047 4.587 0.460 RESID 424 (V): CA 56.500 56.500 60.181 -3.681 RESID 424 (V): CB 29.705 29.705 35.490 -5.785 RESID 424 (V): H 8.953 8.953 7.989 0.964 RESID 425 (Q): N 123.533 123.533 119.573 3.960 RESID 425 (Q): HA 4.790 4.790 4.253 0.537 RESID 425 (Q): CA 51.805 51.805 53.267 -1.462 RESID 425 (Q): CB 28.900 28.900 32.456 -3.556 RESID 425 (Q): H 7.855 7.855 8.418 -0.563 RESID 426 (I): N 125.572 125.572 123.099 2.473 RESID 426 (I): CB 36.957 36.957 42.039 -5.082 RESID 426 (I): H 8.423 8.423 8.078 0.345 RESID 427 (D): N 127.304 127.304 124.899 2.405 RESID 427 (D): HA 5.323 5.323 5.242 0.081 RESID 427 (D): CA 48.890 48.890 51.898 -3.008 RESID 427 (D): CB 41.791 41.791 44.385 -2.594 RESID 427 (D): H 8.972 8.972 8.495 0.477 N HA C CA CB H RESID 220 (W): 2.039 ----- ----- ----- -0.337 -0.089 RESID 221 (S): 7.070 1.419 ----- -5.692 -1.080 -0.865 RESID 222 (G): 4.000 ----- ----- -2.121 ----- -0.489 RESID 223 (Q): 4.954 0.552 ----- -4.800 0.932 0.408 RESID 224 (L): 5.540 -0.013 ----- -2.493 -4.308 0.986 RESID 225 (P): ----- -0.354 ----- -2.422 0.113 ----- RESID 226 (P): ----- -0.192 ----- -3.671 -4.072 ----- RESID 227 (R): 6.787 -0.510 ----- -3.294 -3.152 0.135 RESID 228 (N): 2.933 ----- ----- ----- -0.694 -0.141 RESID 229 (Y): 5.495 ----- ----- ----- -1.637 0.877 RESID 230 (K): 2.828 ----- ----- ----- ----- -0.308 RESID 231 (N): ----- ----- ----- ----- -2.598 ----- RESID 232 (P): ----- -0.381 ----- -4.431 ----- ----- RESID 233 (I): 6.813 -0.095 ----- -3.667 -4.969 -0.139 RESID 234 (Y): 6.769 0.017 ----- -1.573 -2.400 0.454 RESID 235 (S): -4.036 ----- ----- ----- ----- -0.026 RESID 236 (C): 6.487 -0.597 ----- 2.950 -4.656 1.624 RESID 237 (K): 2.540 0.020 ----- -5.844 ----- -0.024 RESID 238 (V): 8.643 0.627 ----- ----- -2.087 1.063 RESID 239 (F): 4.023 ----- ----- ----- ----- -1.126 RESID 240 (L): 2.741 -0.103 ----- -4.134 -4.163 -0.398 RESID 241 (G): -1.930 ----- ----- -4.096 ----- 0.953 RESID 242 (G): 6.609 ----- ----- -1.700 ----- 0.383 RESID 243 (V): -3.272 -0.046 ----- -2.489 -2.647 0.299 RESID 244 (P): ----- -0.772 ----- -3.819 ----- ----- RESID 245 (W): 2.609 -0.446 ----- -1.550 -4.080 0.977 RESID 246 (D): -2.935 -0.232 ----- -5.856 -5.888 0.157 RESID 247 (I): 7.450 -0.347 ----- -5.274 -3.131 -1.316 RESID 248 (T): -3.215 ----- ----- ----- ----- -0.276 RESID 249 (E): -3.240 -0.151 ----- -1.227 -2.819 0.525 RESID 250 (A): 0.475 -0.277 ----- -1.325 -3.342 0.136 RESID 251 (G): -0.857 ----- ----- -2.346 ----- 0.414 RESID 252 (L): 2.541 0.135 ----- -1.270 -1.868 0.729 RESID 253 (V): 2.506 0.369 ----- -1.540 -2.800 1.320 RESID 254 (N): -0.501 -0.289 ----- -2.006 -2.577 0.708 RESID 255 (T): 1.055 -0.407 ----- -1.177 -3.254 0.046 RESID 256 (F): -1.608 ----- ----- ----- -2.380 0.758 RESID 257 (R): 1.390 0.131 ----- ----- -5.005 1.223 RESID 258 (V): -2.458 -0.015 ----- -3.399 -2.313 -0.723 RESID 259 (F): 0.493 -0.364 ----- ----- -3.409 0.148 RESID 260 (G): 0.352 ----- ----- -3.626 ----- -0.181 RESID 261 (S): -7.662 -0.387 ----- -1.127 -2.892 -0.327 RESID 262 (L): -4.282 ----- ----- ----- -4.976 0.035 RESID 263 (S): -4.706 -0.562 ----- -3.262 -2.941 -0.250 RESID 264 (V): 0.951 -0.134 ----- ----- -4.409 -0.008 RESID 265 (E): 0.734 -0.260 ----- -4.106 -1.861 0.337 RESID 268 (G): 2.110 ----- ----- ----- ----- 0.338 RESID 269 (K): -0.933 -0.598 ----- 0.245 ----- -0.752 RESID 270 (D): -6.257 -0.535 ----- -3.007 -5.614 -0.348 RESID 271 (G): -1.811 ----- ----- -2.300 ----- -0.371 RESID 272 (K): 5.836 -0.297 ----- -1.679 -2.245 0.487 RESID 273 (H): -1.837 0.267 ----- -2.232 -2.942 0.507 RESID 274 (P): ----- ----- ----- ----- -1.866 ----- RESID 275 (R): 4.280 -0.328 ----- ----- -1.101 0.838 RESID 276 (C): -2.366 ----- ----- ----- -0.497 -0.135 RESID 277 (P): ----- -0.449 ----- -1.540 ----- ----- RESID 279 (K): 2.746 ----- ----- ----- -1.148 -0.068 RESID 280 (G): -1.129 ----- ----- ----- ----- -0.328 RESID 281 (Y): -1.450 0.317 ----- -5.769 -2.702 -0.584 RESID 282 (V): -6.869 ----- ----- ----- -4.323 -0.834 RESID 283 (Y): -3.766 ----- ----- ----- -2.463 0.230 RESID 284 (L): -0.746 ----- ----- ----- -5.581 0.071 RESID 285 (V): 4.776 -0.388 ----- -3.158 -3.831 0.410 RESID 286 (F): 6.083 ----- ----- ----- -3.425 0.583 RESID 287 (E): -1.879 -0.304 ----- 0.035 -0.924 -1.110 RESID 288 (L): -6.001 0.772 ----- ----- 0.764 0.228 RESID 289 (E): 7.730 -0.655 ----- -0.873 -5.963 0.721 RESID 290 (K): -1.637 -0.457 ----- -3.406 -3.788 0.014 RESID 291 (S): 0.170 -0.388 ----- -3.069 -3.210 -0.283 RESID 292 (V): -1.184 -1.188 ----- -2.661 -2.810 -0.395 RESID 293 (R): -1.208 -0.534 ----- -2.571 -3.097 -1.176 RESID 294 (S): 0.334 -0.081 ----- -2.788 -2.665 0.097 RESID 295 (L): 3.626 -1.304 ----- -2.846 -4.412 0.184 RESID 296 (L): 2.666 -0.261 ----- -1.473 -4.689 0.353 RESID 297 (Q): 2.827 -0.196 ----- -0.965 -3.890 -0.031 RESID 298 (A): -0.142 0.225 ----- -2.892 -2.430 0.150 RESID 299 (C): 1.152 0.683 ----- ----- ----- 0.022 RESID 300 (S): 4.345 ----- ----- ----- -4.359 0.424 RESID 301 (H): 1.469 -0.223 ----- -3.079 -5.163 -0.236 RESID 302 (D): 0.611 -0.081 ----- -2.744 -4.487 0.150 RESID 303 (P): ----- -0.339 ----- -2.156 -2.177 ----- RESID 304 (L): 6.885 -0.141 ----- -3.983 -2.657 0.877 RESID 305 (S): 3.339 ----- ----- ----- -2.853 -0.165 RESID 306 (P): ----- -0.270 ----- -2.440 -2.890 ----- RESID 307 (D): 0.026 0.017 ----- -3.492 -2.950 -0.054 RESID 308 (G): 3.264 ----- ----- -1.728 ----- 0.401 RESID 309 (L): -0.167 -0.344 ----- -1.577 -2.149 0.024 RESID 310 (S): 1.898 0.028 ----- -3.977 -3.114 0.470 RESID 311 (E): 4.529 ----- ----- ----- -4.738 0.471 RESID 312 (Y): 4.444 0.029 ----- -1.751 -2.655 0.612 RESID 313 (Y): 0.906 -0.256 ----- -2.642 ----- 0.045 RESID 314 (F): 6.039 0.517 ----- -2.652 ----- 0.034 RESID 315 (K): 3.760 0.441 ----- -1.051 -3.335 -0.741 RESID 316 (M): 3.244 ----- ----- ----- 1.268 0.037 RESID 317 (S): 1.387 -0.026 ----- -2.761 -2.575 0.467 RESID 318 (S): 1.512 ----- ----- ----- ----- -0.161 RESID 320 (R): -3.097 -0.225 ----- -4.145 -4.005 0.412 RESID 321 (M): 1.030 ----- ----- ----- -2.866 -0.120 RESID 322 (R): 6.148 ----- ----- ----- ----- 0.015 RESID 323 (C): 4.326 -0.545 ----- -3.224 -5.431 -0.317 RESID 324 (K): 6.209 -0.390 ----- -3.188 -3.204 0.422 RESID 325 (E): 7.562 ----- ----- ----- -4.229 0.145 RESID 326 (V): 4.644 0.020 ----- ----- -4.643 0.319 RESID 327 (Q): 4.269 ----- ----- ----- -4.549 0.796 RESID 328 (V): 10.276 ----- ----- ----- -7.211 -0.147 RESID 329 (I): 3.429 0.313 ----- ----- -5.786 0.858 RESID 330 (P): ----- 0.400 ----- -2.629 ----- ----- RESID 331 (W): -3.174 ----- ----- ----- -0.099 2.130 RESID 332 (V): 2.811 0.597 ----- -2.911 -4.584 -0.322 RESID 333 (L): -0.512 -0.124 ----- -2.437 -4.585 -0.595 RESID 334 (A): 2.931 -0.081 ----- -1.666 -2.297 -0.452 RESID 335 (D): 0.274 0.148 ----- -2.404 ----- -0.499 RESID 336 (S): 0.749 ----- ----- ----- -4.561 -0.251 RESID 337 (N): -0.696 -0.026 ----- -2.502 -0.243 -0.358 RESID 338 (F): 2.791 ----- ----- ----- -4.174 -0.005 RESID 339 (V): 7.042 -0.188 ----- -1.429 -4.212 -0.109 RESID 340 (R): 3.154 -0.600 ----- -0.140 -2.954 -0.290 RESID 341 (S): -2.368 -0.083 ----- -4.505 -3.182 -0.167 RESID 342 (P): ----- -0.465 ----- -3.087 -3.353 ----- RESID 343 (S): 2.359 -0.307 ----- -2.139 -6.125 0.049 RESID 344 (Q): ----- -0.861 ----- -1.263 ----- ----- RESID 345 (R): 4.249 -0.294 ----- -2.005 -2.841 -0.008 RESID 346 (L): 4.422 0.073 ----- -5.244 -4.342 0.349 RESID 347 (D): 3.799 -0.944 ----- -2.355 -4.083 -0.580 RESID 348 (P): ----- -0.609 ----- -1.152 ----- ----- RESID 349 (S): -0.559 -0.533 ----- -1.099 ----- -0.326 RESID 350 (R): -2.701 -1.052 ----- -3.476 -2.689 -0.525 RESID 351 (T): 2.439 -0.887 ----- -0.954 -3.208 -0.651 RESID 352 (V): -1.047 0.403 ----- -3.858 -4.103 1.347 RESID 353 (F): 2.644 -0.146 ----- -3.660 -2.363 1.038 RESID 354 (V): 2.699 ----- ----- ----- -5.945 0.563 RESID 355 (G): 2.122 ----- ----- -4.273 ----- 0.707 RESID 356 (A): -1.764 -0.120 ----- -3.349 -3.363 -0.005 RESID 357 (L): -2.996 -0.744 ----- -1.765 -3.474 0.241 RESID 359 (G): 8.020 ----- ----- -1.346 ----- -0.394 RESID 360 (M): 5.892 ----- ----- ----- -3.897 2.889 RESID 361 (L): -4.153 ----- ----- ----- -3.139 -0.283 RESID 362 (N): -4.541 ----- ----- ----- -4.537 -0.740 RESID 363 (A): 1.969 ----- ----- ----- -4.178 -0.428 RESID 364 (E): 1.767 -1.181 ----- -2.428 -4.310 -0.630 RESID 365 (A): -0.897 -0.495 ----- -2.277 -1.847 0.348 RESID 366 (L): -1.866 -0.251 ----- -2.774 -2.351 0.197 RESID 367 (A): -1.859 0.019 ----- -2.462 -1.776 0.122 RESID 368 (A): 0.345 -0.432 ----- -2.379 -3.651 0.325 RESID 369 (I): 0.576 -1.121 ----- -2.930 -2.627 0.417 RESID 370 (L): -1.267 -0.506 ----- 0.119 ----- -0.115 RESID 371 (N): 6.757 -0.618 ----- 0.593 ----- 0.810 RESID 372 (D): 3.298 -0.580 ----- -0.303 -4.879 0.554 RESID 373 (L): -2.892 -0.337 ----- -1.068 -3.603 -0.137 RESID 374 (F): -0.404 -0.520 ----- -2.089 ----- 0.390 RESID 375 (G): 4.351 ----- ----- -4.346 ----- 0.064 RESID 376 (G): -7.140 ----- ----- -0.463 ----- -0.013 RESID 377 (V): 2.489 -1.642 ----- 1.743 -6.703 -0.006 RESID 378 (V): 2.361 -0.187 ----- -2.698 -4.548 0.181 RESID 379 (Y): 5.064 0.642 ----- -3.737 -0.593 -0.561 RESID 380 (A): 6.001 0.280 ----- -2.603 -0.918 -0.098 RESID 381 (G): 0.245 ----- ----- -3.185 ----- 0.091 RESID 382 (I): ----- -0.610 ----- -1.933 -4.782 ----- RESID 383 (D): -0.177 -0.579 ----- 1.187 -1.573 0.213 RESID 384 (T): 0.080 0.497 ----- -6.708 0.767 0.681 RESID 385 (D): 0.846 ----- ----- ----- -4.047 0.650 RESID 386 (K): ----- ----- ----- ----- -3.459 ----- RESID 387 (H): 1.521 -0.218 ----- -3.583 ----- -0.678 RESID 388 (K): 1.176 ----- ----- ----- -7.023 0.935 RESID 389 (Y): 5.600 ----- ----- ----- 3.916 -0.284 RESID 390 (P): ----- ----- ----- ----- -2.654 ----- RESID 391 (I): -5.275 0.243 ----- -2.019 ----- -1.135 RESID 392 (G): 6.663 ----- ----- -1.642 ----- 0.062 RESID 393 (S): -2.093 -0.026 ----- -3.780 -1.823 -0.454 RESID 394 (G): 1.328 ----- ----- -3.021 ----- 0.467 RESID 395 (R): 2.613 0.027 ----- -3.449 -3.633 0.190 RESID 396 (V): 0.270 1.039 ----- -1.752 -2.537 0.276 RESID 397 (T): 5.232 ----- ----- ----- -2.322 -0.041 RESID 398 (F): 0.517 0.957 ----- -5.976 0.686 0.473 RESID 399 (N): 0.636 ----- ----- ----- -2.074 1.251 RESID 400 (N): -1.400 0.027 ----- -2.678 ----- -0.565 RESID 401 (Q): 3.255 ----- ----- ----- ----- 0.382 RESID 402 (R): 1.287 -0.252 ----- -1.242 -2.466 -0.358 RESID 403 (S): 3.594 -0.288 ----- -0.836 ----- 0.761 RESID 404 (Y): -4.389 -0.532 ----- -3.808 ----- -1.410 RESID 405 (L): 2.085 -0.707 ----- -3.020 -2.131 0.609 RESID 406 (K): 0.936 -0.549 ----- -2.467 -2.878 0.368 RESID 407 (A): 1.999 -2.014 ----- -3.691 -3.046 -0.581 RESID 408 (V): -0.501 -0.757 ----- -2.683 -2.792 0.102 RESID 409 (S): -0.793 -0.333 ----- -1.951 -3.498 -0.066 RESID 410 (A): 0.246 -0.144 ----- -0.881 -3.207 0.023 RESID 411 (A): -4.438 -0.168 ----- 0.474 -2.416 -1.113 RESID 412 (F): 3.852 0.146 ----- -3.798 -3.204 1.340 RESID 413 (V): 1.014 ----- ----- ----- -2.260 -0.052 RESID 414 (E): 7.292 0.275 ----- -2.226 -2.884 0.629 RESID 415 (I): 4.050 ----- ----- ----- -2.202 -0.209 RESID 416 (K): 1.497 0.282 ----- -1.698 -1.285 0.405 RESID 417 (T): 2.312 0.476 ----- -5.443 -0.513 0.296 RESID 418 (T): -0.636 -0.430 ----- -1.841 -2.384 -0.098 RESID 419 (K): -1.440 -0.078 ----- -2.922 -3.919 -0.012 RESID 420 (F): -5.983 0.272 ----- -3.519 -4.997 -0.757 RESID 421 (T): 0.502 0.542 ----- -2.623 -0.233 0.516 RESID 422 (K): 4.998 ----- ----- ----- -2.458 1.286 RESID 423 (K): 10.015 -0.368 ----- -2.118 -6.199 0.153 RESID 424 (V): 9.238 0.460 ----- -3.681 -5.785 0.964 RESID 425 (Q): 3.960 0.537 ----- -1.462 -3.556 -0.563 RESID 426 (I): 2.473 ----- ----- ----- -5.082 0.345 RESID 427 (D): 2.405 0.081 ----- -3.008 -2.594 0.477 DATA CS_STAT_INFO N RMS: 3.871 ppm Count: 188 Average Difference: -1.519 +/- 3.570 ppm DATA CS_STAT_INFO HA RMS: 0.528 ppm Count: 169 Average Difference: 0.193 +/- 0.492 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.959 ppm Count: 146 Average Difference: 2.544 +/- 1.516 ppm DATA CS_STAT_INFO CB RMS: 3.516 ppm Count: 160 Average Difference: 3.077 +/- 1.707 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 188 Average Difference: -0.116 +/- 0.606 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 118.411 0.453 RESID 219 (T): HA 5.281 5.281 4.811 0.470 RESID 219 (T): CA 58.257 58.257 62.900 -4.643 RESID 219 (T): CB 68.621 68.621 71.060 -2.439 RESID 219 (T): H 8.401 8.401 8.606 -0.205 RESID 220 (W): N 127.537 127.537 123.795 3.742 RESID 220 (W): CB 30.305 30.305 30.887 -0.582 RESID 220 (W): H 9.110 9.110 9.288 -0.178 RESID 221 (S): N 122.817 122.817 115.560 7.257 RESID 221 (S): HA 4.918 4.918 3.552 1.366 RESID 221 (S): CA 52.565 52.565 59.025 -6.460 RESID 221 (S): CB 61.639 61.639 62.028 -0.389 RESID 221 (S): H 7.608 7.608 8.394 -0.786 RESID 222 (G): N 110.307 110.307 107.353 2.954 RESID 222 (G): CA 42.022 42.022 44.598 -2.576 RESID 222 (G): H 5.867 5.867 6.131 -0.264 RESID 223 (Q): N 120.227 120.227 117.106 3.121 RESID 223 (Q): HA 4.436 4.436 3.934 0.502 RESID 223 (Q): CA 51.100 51.100 56.314 -5.214 RESID 223 (Q): CB 27.570 27.570 26.697 0.873 RESID 223 (Q): H 8.123 8.123 8.279 -0.156 RESID 224 (L): N 125.745 125.745 112.808 12.937 RESID 224 (L): HA 4.467 4.467 4.735 -0.268 RESID 224 (L): CA 50.060 50.060 52.974 -2.914 RESID 224 (L): CB 36.893 36.893 42.013 -5.120 RESID 224 (L): H 8.683 8.683 7.876 0.807 RESID 225 (P): HA 4.277 4.277 4.619 -0.342 RESID 225 (P): CA 59.348 59.348 61.731 -2.383 RESID 225 (P): CB 31.332 31.332 31.075 0.258 RESID 226 (P): HA 4.212 4.212 4.494 -0.282 RESID 226 (P): CA 59.552 59.552 62.693 -3.141 RESID 226 (P): CB 28.575 28.575 32.468 -3.893 RESID 227 (R): N 122.257 122.257 119.686 2.571 RESID 227 (R): HA 4.026 4.026 4.744 -0.718 RESID 227 (R): CA 51.800 51.800 56.030 -4.230 RESID 227 (R): CB 27.425 27.425 31.650 -4.225 RESID 227 (R): H 8.242 8.242 8.639 -0.397 RESID 228 (N): N 122.350 122.350 118.640 3.710 RESID 228 (N): CB 36.230 36.230 36.665 -0.435 RESID 228 (N): H 8.118 8.118 8.283 -0.165 RESID 229 (Y): N 121.595 121.595 121.974 -0.379 RESID 229 (Y): CB 36.457 36.457 38.319 -1.862 RESID 229 (Y): H 7.980 7.980 7.255 0.725 RESID 230 (K): N 124.331 124.331 118.593 5.738 RESID 230 (K): H 8.493 8.493 8.218 0.275 RESID 231 (N): CB 35.391 35.391 37.845 -2.454 RESID 232 (P): HA 3.959 3.959 4.367 -0.408 RESID 232 (P): CA 60.032 60.032 62.616 -2.584 RESID 233 (I): N 121.736 121.736 112.163 9.573 RESID 233 (I): HA 3.975 3.975 3.970 0.005 RESID 233 (I): CA 56.870 56.870 59.651 -2.781 RESID 233 (I): CB 36.395 36.395 39.833 -3.438 RESID 233 (I): H 7.109 7.109 7.734 -0.625 RESID 234 (Y): N 127.901 127.901 118.476 9.425 RESID 234 (Y): HA 5.062 5.062 5.342 -0.280 RESID 234 (Y): CA 55.705 55.705 57.587 -1.882 RESID 234 (Y): CB 37.805 37.805 39.838 -2.033 RESID 234 (Y): H 9.341 9.341 8.113 1.228 RESID 235 (S): N 111.601 111.601 116.713 -5.112 RESID 235 (S): H 8.721 8.721 8.949 -0.228 RESID 236 (C): N 124.914 124.914 118.781 6.133 RESID 236 (C): HA 4.154 4.154 4.942 -0.788 RESID 236 (C): CA 59.700 59.700 57.332 2.368 RESID 236 (C): CB 24.610 24.610 30.593 -5.983 RESID 236 (C): H 8.971 8.971 7.551 1.420 RESID 237 (K): N 122.800 122.800 119.977 2.823 RESID 237 (K): HA 4.304 4.304 4.492 -0.188 RESID 237 (K): CA 51.609 51.609 56.311 -4.702 RESID 237 (K): H 8.362 8.362 8.542 -0.180 RESID 238 (V): N 121.559 121.559 117.897 3.662 RESID 238 (V): HA 5.234 5.234 4.506 0.728 RESID 238 (V): CB 33.107 33.107 35.800 -2.693 RESID 238 (V): H 8.880 8.880 8.022 0.858 RESID 239 (F): N 127.003 127.003 129.129 -2.126 RESID 239 (F): H 7.406 7.406 8.530 -1.124 RESID 240 (L): N 128.555 128.555 129.373 -0.818 RESID 240 (L): HA 5.143 5.143 5.602 -0.459 RESID 240 (L): CA 49.556 49.556 53.966 -4.410 RESID 240 (L): CB 41.336 41.336 45.333 -3.997 RESID 240 (L): H 8.131 8.131 8.046 0.085 RESID 241 (G): N 108.779 108.779 112.004 -3.225 RESID 241 (G): CA 41.260 41.260 46.172 -4.912 RESID 241 (G): H 9.078 9.078 8.490 0.588 RESID 242 (G): N 112.950 112.950 105.570 7.380 RESID 242 (G): CA 43.174 43.174 45.161 -1.987 RESID 242 (G): H 8.119 8.119 8.321 -0.202 RESID 243 (V): N 114.959 114.959 117.642 -2.683 RESID 243 (V): HA 3.950 3.950 4.213 -0.263 RESID 243 (V): CA 56.800 56.800 58.654 -1.854 RESID 243 (V): CB 28.034 28.034 31.750 -3.716 RESID 243 (V): H 7.480 7.480 7.379 0.101 RESID 244 (P): HA 3.801 3.801 4.395 -0.594 RESID 244 (P): CA 60.448 60.448 64.729 -4.281 RESID 245 (W): N 122.449 122.449 119.171 3.278 RESID 245 (W): HA 4.232 4.232 4.691 -0.459 RESID 245 (W): CA 55.336 55.336 55.755 -0.419 RESID 245 (W): CB 25.386 25.386 29.919 -4.533 RESID 245 (W): H 7.847 7.847 6.792 1.055 RESID 246 (D): N 116.494 116.494 117.073 -0.579 RESID 246 (D): HA 4.313 4.313 4.478 -0.165 RESID 246 (D): CA 49.500 49.500 55.077 -5.577 RESID 246 (D): CB 35.471 35.471 40.975 -5.504 RESID 246 (D): H 7.953 7.953 7.404 0.549 RESID 247 (I): N 122.767 122.767 116.055 6.712 RESID 247 (I): HA 4.058 4.058 4.468 -0.410 RESID 247 (I): CA 56.600 56.600 58.770 -2.170 RESID 247 (I): CB 36.332 36.332 40.575 -4.243 RESID 247 (I): H 7.077 7.077 8.219 -1.142 RESID 248 (T): N 112.724 112.724 117.489 -4.765 RESID 248 (T): H 7.198 7.198 8.185 -0.987 RESID 249 (E): N 122.618 122.618 127.930 -5.312 RESID 249 (E): HA 3.882 3.882 3.851 0.031 RESID 249 (E): CA 58.000 58.000 59.270 -1.270 RESID 249 (E): CB 27.030 27.030 28.905 -1.875 RESID 249 (E): H 9.308 9.308 8.219 1.089 RESID 250 (A): N 120.000 120.000 119.980 0.020 RESID 250 (A): HA 4.008 4.008 4.206 -0.198 RESID 250 (A): CA 52.000 52.000 53.608 -1.608 RESID 250 (A): CB 15.057 15.057 18.291 -3.234 RESID 250 (A): H 8.484 8.484 8.373 0.111 RESID 251 (G): N 107.042 107.042 107.101 -0.059 RESID 251 (G): CA 44.257 44.257 46.619 -2.362 RESID 251 (G): H 7.841 7.841 7.922 -0.081 RESID 252 (L): N 124.962 124.962 121.561 3.401 RESID 252 (L): HA 3.997 3.997 3.961 0.036 RESID 252 (L): CA 55.660 55.660 56.658 -0.998 RESID 252 (L): CB 39.869 39.869 41.929 -2.060 RESID 252 (L): H 8.097 8.097 7.346 0.751 RESID 253 (V): N 121.233 121.233 119.211 2.022 RESID 253 (V): HA 3.403 3.403 3.132 0.271 RESID 253 (V): CA 64.418 64.418 66.380 -1.962 RESID 253 (V): CB 28.637 28.637 31.437 -2.800 RESID 253 (V): H 8.739 8.739 7.566 1.173 RESID 254 (N): N 116.255 116.255 117.374 -1.119 RESID 254 (N): HA 4.215 4.215 4.552 -0.337 RESID 254 (N): CA 53.200 53.200 55.245 -2.045 RESID 254 (N): CB 35.334 35.334 38.048 -2.714 RESID 254 (N): H 8.414 8.414 7.543 0.871 RESID 255 (T): N 115.375 115.375 113.868 1.507 RESID 255 (T): HA 3.776 3.776 4.186 -0.410 RESID 255 (T): CA 63.571 63.571 65.135 -1.564 RESID 255 (T): CB 66.152 66.152 69.236 -3.084 RESID 255 (T): H 7.546 7.546 7.157 0.389 RESID 256 (F): N 115.027 115.027 117.428 -2.401 RESID 256 (F): CB 37.505 37.505 39.286 -1.781 RESID 256 (F): H 7.652 7.652 7.182 0.470 RESID 257 (R): N 121.388 121.388 120.381 1.007 RESID 257 (R): HA 4.641 4.641 4.589 0.052 RESID 257 (R): CB 25.500 25.500 30.651 -5.151 RESID 257 (R): H 8.636 8.636 7.606 1.030 RESID 258 (V): N 116.444 116.444 119.696 -3.252 RESID 258 (V): HA 3.741 3.741 3.797 -0.056 RESID 258 (V): CA 60.412 60.412 64.325 -3.913 RESID 258 (V): CB 27.681 27.681 30.863 -3.182 RESID 258 (V): H 6.779 6.779 7.880 -1.101 RESID 259 (F): N 119.712 119.712 117.899 1.813 RESID 259 (F): HA 4.460 4.460 4.538 -0.078 RESID 259 (F): CB 35.648 35.648 39.212 -3.564 RESID 259 (F): H 7.583 7.583 7.871 -0.288 RESID 260 (G): N 110.209 110.209 105.905 4.304 RESID 260 (G): CA 41.405 41.405 44.536 -3.131 RESID 260 (G): H 7.589 7.589 7.380 0.209 RESID 261 (S): N 113.085 113.085 116.556 -3.471 RESID 261 (S): HA 4.257 4.257 4.497 -0.240 RESID 261 (S): CA 57.130 57.130 59.576 -2.446 RESID 261 (S): CB 60.391 60.391 63.444 -3.053 RESID 261 (S): H 8.002 8.002 8.416 -0.414 RESID 262 (L): N 124.036 124.036 119.420 4.616 RESID 262 (L): CB 41.152 41.152 44.602 -3.450 RESID 262 (L): H 8.232 8.232 7.953 0.279 RESID 263 (S): N 114.139 114.139 113.528 0.611 RESID 263 (S): HA 4.404 4.404 4.933 -0.529 RESID 263 (S): CA 54.057 54.057 57.420 -3.364 RESID 263 (S): CB 62.986 62.986 66.639 -3.653 RESID 263 (S): H 8.018 8.018 8.196 -0.178 RESID 264 (V): N 120.516 120.516 120.424 0.092 RESID 264 (V): HA 4.607 4.607 4.890 -0.283 RESID 264 (V): CB 31.290 31.290 35.471 -4.181 RESID 264 (V): H 8.483 8.483 8.368 0.115 RESID 265 (E): N 124.416 124.416 127.886 -3.470 RESID 265 (E): HA 4.359 4.359 4.721 -0.362 RESID 265 (E): CA 51.600 51.600 55.553 -3.953 RESID 265 (E): CB 31.000 31.000 33.545 -2.545 RESID 265 (E): H 8.766 8.766 8.757 0.009 RESID 268 (G): N 111.903 111.903 109.170 2.733 RESID 268 (G): H 8.817 8.817 7.868 0.949 RESID 269 (K): N 125.582 125.582 120.868 4.714 RESID 269 (K): HA 3.926 3.926 4.285 -0.359 RESID 269 (K): CA 55.757 55.757 56.132 -0.375 RESID 269 (K): H 7.822 7.822 8.187 -0.365 RESID 270 (D): N 116.649 116.649 118.512 -1.863 RESID 270 (D): HA 4.444 4.444 4.656 -0.212 RESID 270 (D): CA 50.535 50.535 55.858 -5.324 RESID 270 (D): CB 37.500 37.500 40.229 -2.729 RESID 270 (D): H 8.057 8.057 8.071 -0.014 RESID 271 (G): N 109.457 109.457 106.417 3.040 RESID 271 (G): CA 43.301 43.301 45.522 -2.221 RESID 271 (G): H 7.676 7.676 8.511 -0.835 RESID 272 (K): N 125.251 125.251 119.257 5.994 RESID 272 (K): HA 3.957 3.957 4.322 -0.365 RESID 272 (K): CA 54.500 54.500 56.967 -2.467 RESID 272 (K): CB 30.225 30.225 33.950 -3.724 RESID 272 (K): H 8.541 8.541 7.569 0.972 RESID 273 (H): N 117.100 117.100 114.110 2.990 RESID 273 (H): HA 5.104 5.104 4.910 0.194 RESID 273 (H): CA 50.422 50.422 54.033 -3.611 RESID 273 (H): CB 27.157 27.157 29.462 -2.305 RESID 273 (H): H 8.300 8.300 7.462 0.838 RESID 274 (P): CB 29.097 29.097 30.467 -1.370 RESID 275 (R): N 119.291 119.291 116.609 2.682 RESID 275 (R): HA 4.483 4.483 4.614 -0.131 RESID 275 (R): CB 28.772 28.772 31.144 -2.372 RESID 275 (R): H 8.462 8.462 8.161 0.301 RESID 276 (C): N 118.200 118.200 120.793 -2.593 RESID 276 (C): CB 26.419 26.419 27.903 -1.484 RESID 276 (C): H 7.761 7.761 8.072 -0.311 RESID 277 (P): HA 4.109 4.109 4.634 -0.525 RESID 277 (P): CA 60.725 60.725 61.688 -0.963 RESID 279 (K): N 118.721 118.721 116.386 2.335 RESID 279 (K): CB 30.831 30.831 34.798 -3.967 RESID 279 (K): H 7.631 7.631 7.178 0.453 RESID 280 (G): N 107.027 107.027 108.064 -1.037 RESID 280 (G): H 7.666 7.666 8.443 -0.777 RESID 281 (Y): N 116.436 116.436 115.780 0.656 RESID 281 (Y): HA 5.322 5.322 4.976 0.346 RESID 281 (Y): CA 52.118 52.118 55.265 -3.147 RESID 281 (Y): CB 38.957 38.957 40.862 -1.905 RESID 281 (Y): H 6.933 6.933 6.892 0.041 RESID 282 (V): N 113.158 113.158 116.573 -3.415 RESID 282 (V): CB 32.278 32.278 36.563 -4.285 RESID 282 (V): H 8.070 8.070 8.566 -0.496 RESID 283 (Y): N 117.748 117.748 122.379 -4.631 RESID 283 (Y): CB 38.000 38.000 39.168 -1.168 RESID 283 (Y): H 8.730 8.730 7.700 1.030 RESID 284 (L): N 120.239 120.239 121.635 -1.396 RESID 284 (L): CB 39.032 39.032 45.553 -6.521 RESID 284 (L): H 8.609 8.609 8.765 -0.156 RESID 285 (V): N 122.272 122.272 115.719 6.553 RESID 285 (V): HA 3.995 3.995 4.536 -0.541 RESID 285 (V): CA 58.300 58.300 60.703 -2.403 RESID 285 (V): CB 28.109 28.109 31.502 -3.393 RESID 285 (V): H 8.476 8.476 8.395 0.081 RESID 286 (F): N 128.522 128.522 126.307 2.215 RESID 286 (F): CB 36.752 36.752 40.256 -3.504 RESID 286 (F): H 8.632 8.632 8.728 -0.096 RESID 287 (E): N 120.283 120.283 121.870 -1.587 RESID 287 (E): HA 3.922 3.922 4.380 -0.458 RESID 287 (E): CA 56.105 56.105 56.053 0.052 RESID 287 (E): CB 27.479 27.479 27.879 -0.400 RESID 287 (E): H 7.759 7.759 9.094 -1.335 RESID 288 (L): N 116.969 116.969 117.099 -0.130 RESID 288 (L): HA 4.698 4.698 4.037 0.661 RESID 288 (L): CB 42.332 42.332 40.852 1.480 RESID 288 (L): H 8.334 8.334 8.610 -0.276 RESID 289 (E): N 126.093 126.093 114.218 11.875 RESID 289 (E): HA 3.700 3.700 4.547 -0.847 RESID 289 (E): CA 57.392 57.392 56.749 0.643 RESID 289 (E): CB 25.459 25.459 31.638 -6.179 RESID 289 (E): H 8.531 8.531 8.249 0.282 RESID 290 (K): N 117.668 117.668 121.011 -3.343 RESID 290 (K): HA 3.767 3.767 4.034 -0.267 RESID 290 (K): CA 55.988 55.988 59.317 -3.329 RESID 290 (K): CB 28.619 28.619 32.384 -3.765 RESID 290 (K): H 8.156 8.156 7.622 0.534 RESID 291 (S): N 116.698 116.698 114.685 2.013 RESID 291 (S): HA 3.907 3.907 4.369 -0.462 RESID 291 (S): CA 58.720 58.720 60.514 -1.794 RESID 291 (S): CB 60.000 60.000 62.980 -2.980 RESID 291 (S): H 7.469 7.469 8.762 -1.293 RESID 292 (V): N 121.069 121.069 121.580 -0.511 RESID 292 (V): HA 2.578 2.578 3.172 -0.594 RESID 292 (V): CA 63.360 63.360 65.352 -1.992 RESID 292 (V): CB 28.330 28.330 30.785 -2.455 RESID 292 (V): H 6.979 6.979 7.716 -0.737 RESID 293 (R): N 117.043 117.043 118.658 -1.615 RESID 293 (R): HA 3.327 3.327 4.100 -0.773 RESID 293 (R): CA 57.064 57.064 59.231 -2.167 RESID 293 (R): CB 26.557 26.557 29.520 -2.963 RESID 293 (R): H 6.697 6.697 7.488 -0.791 RESID 294 (S): N 115.787 115.787 116.398 -0.611 RESID 294 (S): HA 4.024 4.024 4.108 -0.084 RESID 294 (S): CA 58.715 58.715 61.123 -2.408 RESID 294 (S): CB 59.891 59.891 62.936 -3.045 RESID 294 (S): H 7.754 7.754 7.556 0.198 RESID 295 (L): N 125.452 125.452 121.573 3.879 RESID 295 (L): HA 2.587 2.587 3.864 -1.277 RESID 295 (L): CA 54.505 54.505 57.714 -3.209 RESID 295 (L): CB 37.195 37.195 41.436 -4.241 RESID 295 (L): H 7.498 7.498 7.241 0.257 RESID 296 (L): N 117.897 117.897 116.182 1.715 RESID 296 (L): HA 3.615 3.615 4.001 -0.386 RESID 296 (L): CA 55.000 55.000 57.162 -2.162 RESID 296 (L): CB 36.579 36.579 41.292 -4.713 RESID 296 (L): H 7.912 7.912 7.391 0.521 RESID 297 (Q): N 117.700 117.700 115.438 2.262 RESID 297 (Q): HA 4.035 4.035 4.216 -0.181 RESID 297 (Q): CA 55.067 55.067 56.907 -1.840 RESID 297 (Q): CB 25.551 25.551 29.100 -3.549 RESID 297 (Q): H 7.425 7.425 7.567 -0.142 RESID 298 (A): N 121.364 121.364 119.888 1.476 RESID 298 (A): HA 4.517 4.517 4.260 0.257 RESID 298 (A): CA 49.605 49.605 52.161 -2.556 RESID 298 (A): CB 17.166 17.166 19.640 -2.474 RESID 298 (A): H 7.457 7.457 7.521 -0.064 RESID 299 (C): N 117.683 117.683 117.299 0.384 RESID 299 (C): HA 4.891 4.891 4.863 0.028 RESID 299 (C): H 7.300 7.300 7.368 -0.068 RESID 300 (S): N 118.007 118.007 114.616 3.391 RESID 300 (S): CB 61.478 61.478 65.116 -3.638 RESID 300 (S): H 9.383 9.383 8.740 0.643 RESID 301 (H): N 120.843 120.843 120.012 0.831 RESID 301 (H): HA 4.989 4.989 4.855 0.134 RESID 301 (H): CA 52.766 52.766 55.506 -2.740 RESID 301 (H): CB 28.152 28.152 33.121 -4.969 RESID 301 (H): H 8.381 8.381 8.606 -0.225 RESID 302 (D): N 125.287 125.287 121.559 3.728 RESID 302 (D): HA 4.817 4.817 4.732 0.085 RESID 302 (D): CA 48.413 48.413 52.218 -3.805 RESID 302 (D): CB 38.405 38.405 43.324 -4.919 RESID 302 (D): H 8.505 8.505 7.238 1.267 RESID 303 (P): HA 4.278 4.278 4.566 -0.288 RESID 303 (P): CA 60.652 60.652 63.200 -2.548 RESID 303 (P): CB 29.066 29.066 31.592 -2.526 RESID 304 (L): N 120.962 120.962 117.815 3.147 RESID 304 (L): HA 4.224 4.224 3.946 0.278 RESID 304 (L): CA 51.800 51.800 55.854 -4.054 RESID 304 (L): CB 38.729 38.729 40.698 -1.969 RESID 304 (L): H 8.142 8.142 7.366 0.776 RESID 305 (S): N 117.041 117.041 112.359 4.682 RESID 305 (S): CB 60.600 60.600 62.711 -2.111 RESID 305 (S): H 7.552 7.552 8.294 -0.742 RESID 306 (P): HA 4.289 4.289 4.440 -0.151 RESID 306 (P): CA 61.348 61.348 64.082 -2.734 RESID 306 (P): CB 28.936 28.936 31.873 -2.937 RESID 307 (D): N 117.212 117.212 115.542 1.670 RESID 307 (D): HA 4.448 4.448 4.672 -0.224 RESID 307 (D): CA 51.351 51.351 53.615 -2.264 RESID 307 (D): CB 38.105 38.105 42.105 -4.000 RESID 307 (D): H 7.952 7.952 7.920 0.032 RESID 308 (G): N 108.572 108.572 108.231 0.341 RESID 308 (G): CA 43.120 43.120 45.404 -2.284 RESID 308 (G): H 7.953 7.953 7.930 0.023 RESID 309 (L): N 121.447 121.447 118.752 2.695 RESID 309 (L): HA 4.311 4.311 4.717 -0.406 RESID 309 (L): CA 51.650 51.650 52.841 -1.191 RESID 309 (L): CB 39.532 39.532 45.041 -5.509 RESID 309 (L): H 7.780 7.780 7.545 0.235 RESID 310 (S): N 116.971 116.971 116.134 0.837 RESID 310 (S): HA 4.406 4.406 4.686 -0.280 RESID 310 (S): CA 55.048 55.048 57.915 -2.867 RESID 310 (S): CB 61.180 61.180 64.986 -3.806 RESID 310 (S): H 8.039 8.039 8.608 -0.569 RESID 311 (E): N 122.896 122.896 119.082 3.814 RESID 311 (E): CB 29.305 29.305 33.660 -4.355 RESID 311 (E): H 8.209 8.209 7.940 0.269 RESID 312 (Y): N 122.736 122.736 117.763 4.973 RESID 312 (Y): HA 5.114 5.114 4.959 0.155 RESID 312 (Y): CA 54.166 54.166 56.923 -2.757 RESID 312 (Y): CB 37.905 37.905 41.137 -3.232 RESID 312 (Y): H 8.540 8.540 8.198 0.342 RESID 313 (Y): N 118.915 118.915 117.956 0.959 RESID 313 (Y): HA 5.110 5.110 5.287 -0.177 RESID 313 (Y): CA 54.492 54.492 56.925 -2.433 RESID 313 (Y): H 8.616 8.616 9.040 -0.424 RESID 314 (F): N 125.367 125.367 120.661 4.706 RESID 314 (F): HA 5.546 5.546 4.961 0.585 RESID 314 (F): CA 54.083 54.083 57.205 -3.122 RESID 314 (F): H 9.480 9.480 8.936 0.544 RESID 315 (K): N 127.412 127.412 121.479 5.933 RESID 315 (K): HA 4.969 4.969 4.542 0.427 RESID 315 (K): CA 53.717 53.717 54.921 -1.204 RESID 315 (K): CB 30.210 30.210 34.557 -4.347 RESID 315 (K): H 7.404 7.404 7.254 0.150 RESID 316 (M): N 122.537 122.537 117.336 5.201 RESID 316 (M): CB 33.595 33.595 33.411 0.184 RESID 316 (M): H 8.668 8.668 8.395 0.273 RESID 317 (S): N 115.991 115.991 116.373 -0.382 RESID 317 (S): HA 4.811 4.811 4.675 0.136 RESID 317 (S): CA 54.400 54.400 58.691 -4.291 RESID 317 (S): CB 62.700 62.700 64.318 -1.618 RESID 317 (S): H 8.261 8.261 7.766 0.495 RESID 318 (S): N 119.351 119.351 114.273 5.078 RESID 318 (S): H 8.712 8.712 8.680 0.032 RESID 320 (R): N 116.241 116.241 116.743 -0.502 RESID 320 (R): HA 4.173 4.173 3.882 0.291 RESID 320 (R): CA 53.343 53.343 57.811 -4.468 RESID 320 (R): CB 26.678 26.678 28.539 -1.861 RESID 320 (R): H 8.467 8.467 8.720 -0.253 RESID 321 (M): N 119.464 119.464 114.950 4.514 RESID 321 (M): CB 30.305 30.305 34.185 -3.880 RESID 321 (M): H 7.657 7.657 7.544 0.113 RESID 322 (R): N 123.100 123.100 119.906 3.194 RESID 322 (R): H 8.239 8.239 8.569 -0.330 RESID 323 (C): N 119.900 119.900 115.929 3.971 RESID 323 (C): HA 4.062 4.062 4.218 -0.157 RESID 323 (C): CA 55.848 55.848 59.807 -3.959 RESID 323 (C): CB 24.344 24.344 25.671 -1.327 RESID 323 (C): H 8.335 8.335 8.198 0.137 RESID 324 (K): N 126.400 126.400 122.178 4.222 RESID 324 (K): HA 4.339 4.339 4.643 -0.304 RESID 324 (K): CA 51.770 51.770 54.427 -2.657 RESID 324 (K): CB 31.952 31.952 33.672 -1.720 RESID 324 (K): H 8.687 8.687 8.085 0.602 RESID 325 (E): N 126.339 126.339 125.625 0.714 RESID 325 (E): CB 27.457 27.457 30.189 -2.732 RESID 325 (E): H 8.612 8.612 8.705 -0.093 RESID 326 (V): N 124.540 124.540 113.206 11.334 RESID 326 (V): HA 4.598 4.598 4.820 -0.222 RESID 326 (V): CB 31.062 31.062 35.313 -4.251 RESID 326 (V): H 9.125 9.125 8.741 0.384 RESID 327 (Q): N 126.554 126.554 116.972 9.582 RESID 327 (Q): CB 26.648 26.648 32.454 -5.806 RESID 327 (Q): H 8.843 8.843 8.448 0.395 RESID 328 (V): N 128.378 128.378 119.181 9.197 RESID 328 (V): CB 28.740 28.740 35.368 -6.628 RESID 328 (V): H 8.404 8.404 8.200 0.204 RESID 329 (I): N 127.033 127.033 123.492 3.541 RESID 329 (I): HA 5.034 5.034 4.608 0.426 RESID 329 (I): CB 35.900 35.900 41.115 -5.215 RESID 329 (I): H 9.475 9.475 8.417 1.058 RESID 330 (P): HA 5.209 5.209 4.648 0.561 RESID 330 (P): CA 59.600 59.600 61.951 -2.351 RESID 331 (W): N 120.805 120.805 122.500 -1.695 RESID 331 (W): CB 29.589 29.589 30.450 -0.860 RESID 331 (W): H 10.250 10.250 8.132 2.118 RESID 332 (V): N 130.500 130.500 126.932 3.568 RESID 332 (V): HA 4.886 4.886 4.680 0.206 RESID 332 (V): CA 57.871 57.871 60.682 -2.811 RESID 332 (V): CB 28.900 28.900 34.290 -5.390 RESID 332 (V): H 7.842 7.842 8.082 -0.240 RESID 333 (L): N 125.955 125.955 127.901 -1.946 RESID 333 (L): HA 4.080 4.080 4.167 -0.087 RESID 333 (L): CA 55.500 55.500 58.019 -2.519 RESID 333 (L): CB 37.573 37.573 41.541 -3.968 RESID 333 (L): H 8.452 8.452 8.879 -0.427 RESID 334 (A): N 120.741 120.741 120.714 0.027 RESID 334 (A): HA 4.096 4.096 4.215 -0.119 RESID 334 (A): CA 51.210 51.210 54.296 -3.086 RESID 334 (A): CB 15.908 15.908 18.130 -2.222 RESID 334 (A): H 7.952 7.952 8.483 -0.531 RESID 335 (D): N 116.263 116.263 114.763 1.500 RESID 335 (D): HA 4.921 4.921 4.752 0.169 RESID 335 (D): CA 52.320 52.320 55.334 -3.014 RESID 335 (D): H 7.677 7.677 8.418 -0.741 RESID 336 (S): N 113.949 113.949 113.141 0.808 RESID 336 (S): CB 61.415 61.415 66.340 -4.925 RESID 336 (S): H 7.891 7.891 8.263 -0.372 RESID 337 (N): N 117.100 117.100 120.223 -3.123 RESID 337 (N): HA 5.250 5.250 5.391 -0.141 RESID 337 (N): CA 50.433 50.433 53.532 -3.099 RESID 337 (N): CB 41.491 41.491 42.934 -1.443 RESID 337 (N): H 7.434 7.434 8.527 -1.093 RESID 338 (F): N 121.800 121.800 120.129 1.671 RESID 338 (F): CB 38.609 38.609 43.027 -4.418 RESID 338 (F): H 8.619 8.619 7.969 0.650 RESID 339 (V): N 127.256 127.256 120.231 7.025 RESID 339 (V): HA 4.056 4.056 4.063 -0.007 RESID 339 (V): CA 57.700 57.700 59.144 -1.444 RESID 339 (V): CB 30.120 30.120 34.626 -4.506 RESID 339 (V): H 7.764 7.764 7.512 0.252 RESID 340 (R): N 126.521 126.521 123.853 2.668 RESID 340 (R): HA 3.806 3.806 4.299 -0.493 RESID 340 (R): CA 54.556 54.556 55.375 -0.819 RESID 340 (R): CB 28.252 28.252 30.883 -2.631 RESID 340 (R): H 7.732 7.732 8.334 -0.602 RESID 341 (S): N 112.448 112.448 113.857 -1.409 RESID 341 (S): HA 4.809 4.809 4.962 -0.153 RESID 341 (S): CA 51.743 51.743 54.828 -3.085 RESID 341 (S): CB 61.450 61.450 65.059 -3.609 RESID 341 (S): H 7.501 7.501 7.638 -0.137 RESID 342 (P): HA 4.146 4.146 4.595 -0.449 RESID 342 (P): CA 60.820 60.820 64.414 -3.594 RESID 342 (P): CB 29.078 29.078 31.921 -2.842 RESID 343 (S): N 113.854 113.854 114.159 -0.305 RESID 343 (S): HA 4.182 4.182 4.542 -0.360 RESID 343 (S): CA 55.912 55.912 58.480 -2.568 RESID 343 (S): CB 57.500 57.500 63.641 -6.141 RESID 343 (S): H 8.012 8.012 7.557 0.455 RESID 344 (Q): HA 3.729 3.729 3.926 -0.197 RESID 344 (Q): CA 54.023 54.023 57.206 -3.183 RESID 345 (R): N 122.400 122.400 116.541 5.859 RESID 345 (R): HA 4.128 4.128 4.389 -0.261 RESID 345 (R): CA 52.652 52.652 55.005 -2.353 RESID 345 (R): CB 28.152 28.152 31.945 -3.793 RESID 345 (R): H 8.146 8.146 7.936 0.210 RESID 346 (L): N 126.187 126.187 120.179 6.008 RESID 346 (L): HA 4.087 4.087 4.328 -0.241 RESID 346 (L): CA 50.752 50.752 53.376 -2.624 RESID 346 (L): CB 37.727 37.727 41.736 -4.010 RESID 346 (L): H 8.394 8.394 8.078 0.316 RESID 347 (D): N 125.035 125.035 120.299 4.736 RESID 347 (D): HA 3.891 3.891 5.068 -1.177 RESID 347 (D): CA 48.457 48.457 51.782 -3.325 RESID 347 (D): CB 39.439 39.439 42.009 -2.570 RESID 347 (D): H 7.647 7.647 8.372 -0.725 RESID 348 (P): HA 4.007 4.007 4.349 -0.342 RESID 348 (P): CA 62.347 62.347 64.091 -1.744 RESID 349 (S): N 113.510 113.510 115.586 -2.076 RESID 349 (S): HA 4.175 4.175 4.243 -0.068 RESID 349 (S): CA 57.172 57.172 59.896 -2.724 RESID 349 (S): H 8.291 8.291 8.622 -0.331 RESID 350 (R): N 120.040 120.040 120.958 -0.918 RESID 350 (R): HA 3.622 3.622 4.695 -1.073 RESID 350 (R): CA 51.600 51.600 55.014 -3.414 RESID 350 (R): CB 27.914 27.914 30.423 -2.509 RESID 350 (R): H 7.203 7.203 7.635 -0.432 RESID 351 (T): N 118.200 118.200 114.719 3.481 RESID 351 (T): HA 4.510 4.510 5.493 -0.983 RESID 351 (T): CA 58.805 58.805 59.631 -0.826 RESID 351 (T): CB 67.675 67.675 70.916 -3.241 RESID 351 (T): H 7.157 7.157 7.812 -0.655 RESID 352 (V): N 118.051 118.051 117.575 0.476 RESID 352 (V): HA 5.066 5.066 4.563 0.503 RESID 352 (V): CA 55.550 55.550 59.365 -3.815 RESID 352 (V): CB 30.362 30.362 34.187 -3.825 RESID 352 (V): H 9.381 9.381 8.551 0.830 RESID 353 (F): N 124.450 124.450 121.286 3.164 RESID 353 (F): HA 4.925 4.925 5.286 -0.361 RESID 353 (F): CA 53.600 53.600 56.427 -2.827 RESID 353 (F): CB 38.992 38.992 42.052 -3.060 RESID 353 (F): H 9.310 9.310 8.394 0.916 RESID 354 (V): N 126.588 126.588 120.751 5.837 RESID 354 (V): CB 29.794 29.794 35.547 -5.753 RESID 354 (V): H 8.226 8.226 6.549 1.677 RESID 355 (G): N 113.064 113.064 110.498 2.566 RESID 355 (G): CA 40.400 40.400 43.580 -3.180 RESID 355 (G): H 8.953 8.953 7.763 1.190 RESID 356 (A): N 119.100 119.100 122.561 -3.461 RESID 356 (A): HA 3.867 3.867 4.066 -0.199 RESID 356 (A): CA 49.376 49.376 53.791 -4.415 RESID 356 (A): CB 13.912 13.912 18.145 -4.233 RESID 356 (A): H 8.297 8.297 8.565 -0.268 RESID 357 (L): N 114.579 114.579 119.033 -4.454 RESID 357 (L): HA 3.568 3.568 3.999 -0.431 RESID 357 (L): CA 52.572 52.572 56.392 -3.820 RESID 357 (L): CB 39.000 39.000 40.821 -1.821 RESID 357 (L): H 7.797 7.797 8.263 -0.466 RESID 359 (G): N 116.445 116.445 108.744 7.701 RESID 359 (G): CA 43.900 43.900 46.008 -2.108 RESID 359 (G): H 8.041 8.041 8.349 -0.308 RESID 360 (M): N 119.793 119.793 112.293 7.500 RESID 360 (M): CB 29.357 29.357 32.589 -3.232 RESID 360 (M): H 9.831 9.831 6.991 2.840 RESID 361 (L): N 118.702 118.702 126.244 -7.542 RESID 361 (L): CB 39.959 39.959 41.714 -1.755 RESID 361 (L): H 7.428 7.428 7.387 0.041 RESID 362 (N): N 117.397 117.397 120.960 -3.563 RESID 362 (N): CB 36.157 36.157 39.707 -3.550 RESID 362 (N): H 7.258 7.258 7.594 -0.336 RESID 363 (A): N 122.300 122.300 121.092 1.208 RESID 363 (A): CB 14.500 14.500 18.738 -4.238 RESID 363 (A): H 8.303 8.303 8.701 -0.398 RESID 364 (E): N 119.315 119.315 118.216 1.099 RESID 364 (E): HA 2.756 2.756 3.310 -0.554 RESID 364 (E): CA 56.290 56.290 58.100 -1.810 RESID 364 (E): CB 24.819 24.819 28.692 -3.873 RESID 364 (E): H 8.105 8.105 7.779 0.326 RESID 365 (A): N 120.919 120.919 122.441 -1.522 RESID 365 (A): HA 3.507 3.507 4.019 -0.512 RESID 365 (A): CA 52.305 52.305 54.761 -2.456 RESID 365 (A): CB 16.307 16.307 18.086 -1.779 RESID 365 (A): H 7.828 7.828 7.452 0.377 RESID 366 (L): N 117.679 117.679 118.460 -0.781 RESID 366 (L): HA 3.515 3.515 4.017 -0.502 RESID 366 (L): CA 54.761 54.761 57.313 -2.552 RESID 366 (L): CB 39.200 39.200 41.703 -2.503 RESID 366 (L): H 7.688 7.688 7.405 0.283 RESID 367 (A): N 117.600 117.600 120.000 -2.400 RESID 367 (A): HA 3.534 3.534 4.180 -0.646 RESID 367 (A): CA 51.844 51.844 53.764 -1.920 RESID 367 (A): CB 15.450 15.450 18.326 -2.876 RESID 367 (A): H 7.969 7.969 8.110 -0.141 RESID 368 (A): N 121.177 121.177 122.253 -1.076 RESID 368 (A): HA 3.716 3.716 4.125 -0.409 RESID 368 (A): CA 52.237 52.237 54.567 -2.330 RESID 368 (A): CB 14.735 14.735 18.833 -4.098 RESID 368 (A): H 7.736 7.736 7.616 0.120 RESID 369 (I): N 118.905 118.905 119.301 -0.396 RESID 369 (I): HA 2.305 2.305 3.497 -1.192 RESID 369 (I): CA 61.408 61.408 65.436 -4.028 RESID 369 (I): CB 35.174 35.174 37.820 -2.646 RESID 369 (I): H 7.819 7.819 8.007 -0.188 RESID 370 (L): N 115.991 115.991 117.674 -1.683 RESID 370 (L): HA 3.921 3.921 4.115 -0.194 RESID 370 (L): CA 56.305 56.305 57.349 -1.044 RESID 370 (L): H 7.463 7.463 7.661 -0.198 RESID 371 (N): N 121.551 121.551 116.297 5.254 RESID 371 (N): HA 4.151 4.151 4.251 -0.100 RESID 371 (N): CA 55.000 55.000 55.370 -0.370 RESID 371 (N): H 8.662 8.662 7.837 0.825 RESID 372 (D): N 122.300 122.300 118.408 3.892 RESID 372 (D): HA 4.279 4.279 4.682 -0.403 RESID 372 (D): CA 54.200 54.200 54.571 -0.371 RESID 372 (D): CB 37.511 37.511 41.475 -3.964 RESID 372 (D): H 8.388 8.388 7.782 0.606 RESID 373 (L): N 115.880 115.880 119.359 -3.479 RESID 373 (L): HA 3.859 3.859 4.200 -0.341 RESID 373 (L): CA 53.800 53.800 56.608 -2.808 RESID 373 (L): CB 38.730 38.730 42.721 -3.991 RESID 373 (L): H 7.095 7.095 7.347 -0.252 RESID 374 (F): N 115.377 115.377 112.622 2.755 RESID 374 (F): HA 4.155 4.155 4.791 -0.636 RESID 374 (F): CA 54.750 54.750 58.306 -3.556 RESID 374 (F): H 8.142 8.142 7.496 0.646 RESID 375 (G): N 111.480 111.480 107.806 3.674 RESID 375 (G): CA 41.382 41.382 45.883 -4.501 RESID 375 (G): H 8.154 8.154 6.735 1.419 RESID 376 (G): N 99.757 99.757 106.490 -6.733 RESID 376 (G): CA 44.360 44.360 44.527 -0.167 RESID 376 (G): H 7.762 7.762 6.476 1.286 RESID 377 (V): N 120.698 120.698 117.116 3.582 RESID 377 (V): HA 3.596 3.596 5.130 -1.534 RESID 377 (V): CA 62.152 62.152 60.251 1.901 RESID 377 (V): CB 29.000 29.000 34.856 -5.856 RESID 377 (V): H 8.092 8.092 8.136 -0.044 RESID 378 (V): N 120.667 120.667 118.420 2.247 RESID 378 (V): HA 4.344 4.344 4.327 0.017 RESID 378 (V): CA 58.652 58.652 62.061 -3.409 RESID 378 (V): CB 30.509 30.509 34.792 -4.283 RESID 378 (V): H 8.678 8.678 8.169 0.509 RESID 379 (Y): N 123.434 123.434 118.101 5.333 RESID 379 (Y): HA 5.514 5.514 4.803 0.711 RESID 379 (Y): CA 53.800 53.800 57.512 -3.712 RESID 379 (Y): CB 40.805 40.805 42.018 -1.213 RESID 379 (Y): H 7.306 7.306 7.672 -0.366 RESID 380 (A): N 128.804 128.804 123.590 5.214 RESID 380 (A): HA 4.768 4.768 4.826 -0.058 RESID 380 (A): CA 48.025 48.025 50.836 -2.811 RESID 380 (A): CB 21.650 21.650 22.860 -1.210 RESID 380 (A): H 8.063 8.063 8.356 -0.293 RESID 381 (G): N 107.523 107.523 106.432 1.091 RESID 381 (G): CA 41.262 41.262 45.183 -3.921 RESID 381 (G): H 8.706 8.706 8.690 0.016 RESID 382 (I): HA 4.034 4.034 4.553 -0.519 RESID 382 (I): CA 55.952 55.952 58.802 -2.850 RESID 382 (I): CB 35.752 35.752 41.634 -5.882 RESID 383 (D): N 128.890 128.890 124.568 4.322 RESID 383 (D): HA 4.123 4.123 4.887 -0.764 RESID 383 (D): CA 55.300 55.300 53.859 1.441 RESID 383 (D): CB 37.305 37.305 42.971 -5.666 RESID 383 (D): H 8.729 8.729 8.362 0.367 RESID 384 (T): N 112.389 112.389 115.690 -3.301 RESID 384 (T): HA 4.715 4.715 4.594 0.121 RESID 384 (T): CA 56.409 56.409 60.688 -4.279 RESID 384 (T): CB 70.248 70.248 71.188 -0.940 RESID 384 (T): H 8.346 8.346 8.208 0.138 RESID 385 (D): N 121.391 121.391 119.813 1.578 RESID 385 (D): CB 38.550 38.550 43.729 -5.179 RESID 385 (D): H 8.505 8.505 8.341 0.164 RESID 386 (K): CB 28.178 28.178 31.213 -3.035 RESID 387 (H): N 119.636 119.636 116.532 3.104 RESID 387 (H): HA 4.010 4.010 4.193 -0.183 RESID 387 (H): CA 53.600 53.600 57.276 -3.676 RESID 387 (H): H 8.032 8.032 8.161 -0.129 RESID 388 (K): N 119.631 119.631 118.846 0.785 RESID 388 (K): CB 26.532 26.532 33.245 -6.713 RESID 388 (K): H 8.722 8.722 7.540 1.182 RESID 389 (Y): N 122.155 122.155 116.162 5.993 RESID 389 (Y): CB 39.577 39.577 35.366 4.211 RESID 389 (Y): H 8.009 8.009 8.218 -0.209 RESID 390 (P): CB 30.051 30.051 32.526 -2.475 RESID 391 (I): N 113.592 113.592 118.206 -4.614 RESID 391 (I): HA 4.144 4.144 3.936 0.208 RESID 391 (I): CA 60.021 60.021 62.148 -2.127 RESID 391 (I): H 7.308 7.308 8.821 -1.513 RESID 392 (G): N 110.863 110.863 103.735 7.128 RESID 392 (G): CA 43.165 43.165 44.738 -1.573 RESID 392 (G): H 8.098 8.098 8.869 -0.771 RESID 393 (S): N 111.682 111.682 113.210 -1.528 RESID 393 (S): HA 5.218 5.218 5.312 -0.094 RESID 393 (S): CA 53.762 53.762 56.824 -3.062 RESID 393 (S): CB 64.965 64.965 65.942 -0.977 RESID 393 (S): H 7.053 7.053 7.587 -0.534 RESID 394 (G): N 110.075 110.075 106.796 3.279 RESID 394 (G): CA 42.752 42.752 45.485 -2.733 RESID 394 (G): H 8.951 8.951 7.748 1.203 RESID 395 (R): N 120.028 120.028 116.446 3.582 RESID 395 (R): HA 5.496 5.496 5.541 -0.045 RESID 395 (R): CA 51.392 51.392 54.788 -3.396 RESID 395 (R): CB 31.181 31.181 34.829 -3.648 RESID 395 (R): H 9.049 9.049 8.872 0.177 RESID 396 (V): N 119.901 119.901 119.229 0.672 RESID 396 (V): HA 5.513 5.513 4.310 1.203 RESID 396 (V): CA 58.482 58.482 60.711 -2.228 RESID 396 (V): CB 32.700 32.700 36.044 -3.344 RESID 396 (V): H 8.331 8.331 8.247 0.084 RESID 397 (T): N 124.626 124.626 124.426 0.200 RESID 397 (T): CB 67.965 67.965 70.698 -2.733 RESID 397 (T): H 8.740 8.740 8.586 0.154 RESID 398 (F): N 126.000 126.000 122.746 3.254 RESID 398 (F): HA 5.518 5.518 4.812 0.706 RESID 398 (F): CA 53.898 53.898 57.069 -3.171 RESID 398 (F): CB 40.472 40.472 41.413 -0.941 RESID 398 (F): H 8.710 8.710 9.238 -0.528 RESID 399 (N): N 116.947 116.947 117.477 -0.530 RESID 399 (N): CB 35.503 35.503 40.289 -4.787 RESID 399 (N): H 9.754 9.754 9.113 0.641 RESID 400 (N): N 112.569 112.569 117.812 -5.243 RESID 400 (N): HA 4.885 4.885 4.918 -0.033 RESID 400 (N): CA 49.692 49.692 52.598 -2.906 RESID 400 (N): H 7.368 7.368 8.194 -0.826 RESID 401 (Q): N 123.400 123.400 119.412 3.988 RESID 401 (Q): H 9.082 9.082 8.769 0.313 RESID 402 (R): N 121.621 121.621 119.121 2.500 RESID 402 (R): HA 3.858 3.858 4.012 -0.154 RESID 402 (R): CA 57.262 57.262 58.529 -1.266 RESID 402 (R): CB 26.200 26.200 28.877 -2.677 RESID 402 (R): H 8.166 8.166 8.303 -0.137 RESID 403 (S): N 118.874 118.874 113.201 5.673 RESID 403 (S): HA 3.747 3.747 3.797 -0.050 RESID 403 (S): CA 59.848 59.848 59.651 0.197 RESID 403 (S): H 8.757 8.757 7.563 1.194 RESID 404 (Y): N 118.993 118.993 122.728 -3.735 RESID 404 (Y): HA 3.000 3.000 3.577 -0.577 RESID 404 (Y): CA 57.800 57.800 61.541 -3.741 RESID 404 (Y): H 6.176 6.176 7.211 -1.035 RESID 405 (L): N 118.789 118.789 115.540 3.249 RESID 405 (L): HA 3.465 3.465 4.325 -0.860 RESID 405 (L): CA 54.157 54.157 56.830 -2.673 RESID 405 (L): CB 38.543 38.543 40.879 -2.336 RESID 405 (L): H 8.307 8.307 7.579 0.728 RESID 406 (K): N 121.409 121.409 120.701 0.708 RESID 406 (K): HA 3.671 3.671 4.092 -0.421 RESID 406 (K): CA 56.362 56.362 58.830 -2.468 RESID 406 (K): CB 29.700 29.700 32.304 -2.604 RESID 406 (K): H 7.951 7.951 7.408 0.543 RESID 407 (A): N 124.066 124.066 121.443 2.623 RESID 407 (A): HA 2.378 2.378 4.211 -1.833 RESID 407 (A): CA 51.505 51.505 54.732 -3.227 RESID 407 (A): CB 15.504 15.504 18.858 -3.354 RESID 407 (A): H 6.959 6.959 8.137 -1.178 RESID 408 (V): N 114.077 114.077 115.145 -1.068 RESID 408 (V): HA 3.093 3.093 3.781 -0.688 RESID 408 (V): CA 62.520 62.520 64.932 -2.412 RESID 408 (V): CB 28.750 28.750 30.846 -2.096 RESID 408 (V): H 7.469 7.469 7.279 0.190 RESID 409 (S): N 114.801 114.801 115.762 -0.961 RESID 409 (S): HA 4.015 4.015 4.357 -0.342 RESID 409 (S): CA 57.888 57.888 59.954 -2.066 RESID 409 (S): CB 60.140 60.140 63.700 -3.560 RESID 409 (S): H 7.740 7.740 7.835 -0.095 RESID 410 (A): N 124.466 124.466 124.339 0.127 RESID 410 (A): HA 4.075 4.075 4.224 -0.149 RESID 410 (A): CA 51.996 51.996 52.880 -0.884 RESID 410 (A): CB 16.000 16.000 18.982 -2.982 RESID 410 (A): H 7.468 7.468 7.464 0.004 RESID 411 (A): N 114.674 114.674 118.308 -3.634 RESID 411 (A): HA 3.936 3.936 4.116 -0.180 RESID 411 (A): CA 54.552 54.552 53.874 0.678 RESID 411 (A): CB 15.857 15.857 18.187 -2.330 RESID 411 (A): H 7.193 7.193 8.012 -0.819 RESID 412 (F): N 119.450 119.450 115.433 4.017 RESID 412 (F): HA 5.405 5.405 5.433 -0.028 RESID 412 (F): CA 53.754 53.754 57.533 -3.780 RESID 412 (F): CB 40.405 40.405 43.854 -3.449 RESID 412 (F): H 9.011 9.011 7.583 1.428 RESID 413 (V): N 117.908 117.908 114.662 3.246 RESID 413 (V): CB 33.273 33.273 35.864 -2.591 RESID 413 (V): H 8.389 8.389 8.458 -0.069 RESID 414 (E): N 128.444 128.444 120.439 8.005 RESID 414 (E): HA 5.231 5.231 5.031 0.200 RESID 414 (E): CA 52.975 52.975 55.298 -2.323 RESID 414 (E): CB 28.698 28.698 32.447 -3.749 RESID 414 (E): H 9.022 9.022 8.245 0.777 RESID 415 (I): N 129.990 129.990 124.042 5.948 RESID 415 (I): CB 36.922 36.922 39.188 -2.266 RESID 415 (I): H 9.098 9.098 9.234 -0.136 RESID 416 (K): N 128.953 128.953 127.072 1.881 RESID 416 (K): HA 4.925 4.925 4.714 0.211 RESID 416 (K): CA 52.800 52.800 54.298 -1.498 RESID 416 (K): CB 31.000 31.000 32.480 -1.480 RESID 416 (K): H 9.154 9.154 8.755 0.399 RESID 417 (T): N 114.926 114.926 112.714 2.212 RESID 417 (T): HA 4.864 4.864 4.300 0.564 RESID 417 (T): CA 55.919 55.919 61.825 -5.906 RESID 417 (T): CB 69.375 69.375 69.510 -0.135 RESID 417 (T): H 8.095 8.095 7.563 0.532 RESID 418 (T): N 112.719 112.719 108.870 3.849 RESID 418 (T): HA 3.835 3.835 4.244 -0.409 RESID 418 (T): CA 61.900 61.900 64.095 -2.195 RESID 418 (T): CB 65.720 65.720 68.721 -3.001 RESID 418 (T): H 8.451 8.451 8.341 0.110 RESID 419 (K): N 117.185 117.185 119.009 -1.824 RESID 419 (K): HA 4.314 4.314 4.557 -0.243 RESID 419 (K): CA 53.000 53.000 55.882 -2.881 RESID 419 (K): CB 31.400 31.400 34.521 -3.121 RESID 419 (K): H 7.401 7.401 7.545 -0.144 RESID 420 (F): N 114.770 114.770 119.991 -5.221 RESID 420 (F): HA 4.816 4.816 4.564 0.252 RESID 420 (F): CA 54.297 54.297 57.288 -2.991 RESID 420 (F): CB 37.500 37.500 42.853 -5.353 RESID 420 (F): H 6.878 6.878 7.738 -0.860 RESID 421 (T): N 116.972 116.972 114.511 2.461 RESID 421 (T): HA 5.462 5.462 4.986 0.476 RESID 421 (T): CA 57.964 57.964 60.655 -2.691 RESID 421 (T): CB 68.120 68.120 69.510 -1.390 RESID 421 (T): H 8.395 8.395 7.663 0.732 RESID 422 (K): N 127.047 127.047 125.105 1.942 RESID 422 (K): CB 34.363 34.363 35.815 -1.452 RESID 422 (K): H 9.248 9.248 7.975 1.273 RESID 423 (K): N 128.818 128.818 120.610 8.208 RESID 423 (K): HA 5.198 5.198 5.549 -0.351 RESID 423 (K): CA 52.759 52.759 54.608 -1.849 RESID 423 (K): CB 30.178 30.178 35.322 -5.144 RESID 423 (K): H 8.696 8.696 8.541 0.155 RESID 424 (V): N 121.380 121.380 115.626 5.754 RESID 424 (V): HA 5.047 5.047 4.765 0.282 RESID 424 (V): CA 56.500 56.500 60.191 -3.691 RESID 424 (V): CB 29.705 29.705 35.679 -5.974 RESID 424 (V): H 8.953 8.953 8.388 0.565 RESID 425 (Q): N 123.533 123.533 123.612 -0.079 RESID 425 (Q): HA 4.790 4.790 4.200 0.590 RESID 425 (Q): CA 51.805 51.805 53.520 -1.715 RESID 425 (Q): CB 28.900 28.900 31.662 -2.762 RESID 425 (Q): H 7.855 7.855 8.200 -0.345 RESID 426 (I): N 125.572 125.572 122.649 2.923 RESID 426 (I): CB 36.957 36.957 41.471 -4.514 RESID 426 (I): H 8.423 8.423 7.867 0.556 RESID 427 (D): N 127.304 127.304 126.119 1.185 RESID 427 (D): HA 5.323 5.323 5.139 0.184 RESID 427 (D): CA 48.890 48.890 51.529 -2.639 RESID 427 (D): CB 41.791 41.791 45.025 -3.233 RESID 427 (D): H 8.972 8.972 8.260 0.712 N HA C CA CB H RESID 220 (W): 3.742 ----- ----- ----- -0.582 -0.178 RESID 221 (S): 7.257 1.366 ----- -6.460 -0.389 -0.786 RESID 222 (G): 2.954 ----- ----- -2.576 ----- -0.264 RESID 223 (Q): 3.121 0.502 ----- -5.214 0.873 -0.156 RESID 224 (L): 12.937 -0.268 ----- -2.914 -5.120 0.807 RESID 225 (P): ----- -0.342 ----- -2.383 0.258 ----- RESID 226 (P): ----- -0.282 ----- -3.141 -3.893 ----- RESID 227 (R): 2.571 -0.718 ----- -4.230 -4.225 -0.397 RESID 228 (N): 3.710 ----- ----- ----- -0.435 -0.165 RESID 229 (Y): -0.379 ----- ----- ----- -1.862 0.725 RESID 230 (K): 5.738 ----- ----- ----- ----- 0.275 RESID 231 (N): ----- ----- ----- ----- -2.454 ----- RESID 232 (P): ----- -0.408 ----- -2.584 ----- ----- RESID 233 (I): 9.573 0.005 ----- -2.781 -3.438 -0.625 RESID 234 (Y): 9.425 -0.280 ----- -1.882 -2.033 1.228 RESID 235 (S): -5.112 ----- ----- ----- ----- -0.228 RESID 236 (C): 6.133 -0.788 ----- 2.368 -5.983 1.420 RESID 237 (K): 2.823 -0.188 ----- -4.702 ----- -0.180 RESID 238 (V): 3.662 0.728 ----- ----- -2.693 0.858 RESID 239 (F): -2.126 ----- ----- ----- ----- -1.124 RESID 240 (L): -0.818 -0.459 ----- -4.410 -3.997 0.085 RESID 241 (G): -3.225 ----- ----- -4.912 ----- 0.588 RESID 242 (G): 7.380 ----- ----- -1.987 ----- -0.202 RESID 243 (V): -2.683 -0.263 ----- -1.854 -3.716 0.101 RESID 244 (P): ----- -0.594 ----- -4.281 ----- ----- RESID 245 (W): 3.278 -0.459 ----- -0.419 -4.533 1.055 RESID 246 (D): -0.579 -0.165 ----- -5.577 -5.504 0.549 RESID 247 (I): 6.712 -0.410 ----- -2.170 -4.243 -1.142 RESID 248 (T): -4.765 ----- ----- ----- ----- -0.987 RESID 249 (E): -5.312 0.031 ----- -1.270 -1.875 1.089 RESID 250 (A): 0.020 -0.198 ----- -1.608 -3.234 0.111 RESID 251 (G): -0.059 ----- ----- -2.362 ----- -0.081 RESID 252 (L): 3.401 0.036 ----- -0.998 -2.060 0.751 RESID 253 (V): 2.022 0.271 ----- -1.962 -2.800 1.173 RESID 254 (N): -1.119 -0.337 ----- -2.045 -2.714 0.871 RESID 255 (T): 1.507 -0.410 ----- -1.564 -3.084 0.389 RESID 256 (F): -2.401 ----- ----- ----- -1.781 0.470 RESID 257 (R): 1.007 0.052 ----- ----- -5.151 1.030 RESID 258 (V): -3.252 -0.056 ----- -3.913 -3.182 -1.101 RESID 259 (F): 1.813 -0.078 ----- ----- -3.564 -0.288 RESID 260 (G): 4.304 ----- ----- -3.131 ----- 0.209 RESID 261 (S): -3.471 -0.240 ----- -2.446 -3.053 -0.414 RESID 262 (L): 4.616 ----- ----- ----- -3.450 0.279 RESID 263 (S): 0.611 -0.529 ----- -3.364 -3.653 -0.178 RESID 264 (V): 0.092 -0.283 ----- ----- -4.181 0.115 RESID 265 (E): -3.470 -0.362 ----- -3.953 -2.545 0.009 RESID 268 (G): 2.733 ----- ----- ----- ----- 0.949 RESID 269 (K): 4.714 -0.359 ----- -0.375 ----- -0.365 RESID 270 (D): -1.863 -0.212 ----- -5.324 -2.729 -0.014 RESID 271 (G): 3.040 ----- ----- -2.221 ----- -0.835 RESID 272 (K): 5.994 -0.365 ----- -2.467 -3.724 0.972 RESID 273 (H): 2.990 0.194 ----- -3.611 -2.305 0.838 RESID 274 (P): ----- ----- ----- ----- -1.370 ----- RESID 275 (R): 2.682 -0.131 ----- ----- -2.372 0.301 RESID 276 (C): -2.593 ----- ----- ----- -1.484 -0.311 RESID 277 (P): ----- -0.525 ----- -0.963 ----- ----- RESID 279 (K): 2.335 ----- ----- ----- -3.967 0.453 RESID 280 (G): -1.037 ----- ----- ----- ----- -0.777 RESID 281 (Y): 0.656 0.346 ----- -3.147 -1.905 0.041 RESID 282 (V): -3.415 ----- ----- ----- -4.285 -0.496 RESID 283 (Y): -4.631 ----- ----- ----- -1.168 1.030 RESID 284 (L): -1.396 ----- ----- ----- -6.521 -0.156 RESID 285 (V): 6.553 -0.541 ----- -2.403 -3.393 0.081 RESID 286 (F): 2.215 ----- ----- ----- -3.504 -0.096 RESID 287 (E): -1.587 -0.458 ----- 0.052 -0.400 -1.335 RESID 288 (L): -0.130 0.661 ----- ----- 1.480 -0.276 RESID 289 (E): 11.875 -0.847 ----- 0.643 -6.179 0.282 RESID 290 (K): -3.343 -0.267 ----- -3.329 -3.765 0.534 RESID 291 (S): 2.013 -0.462 ----- -1.794 -2.980 -1.293 RESID 292 (V): -0.511 -0.594 ----- -1.992 -2.455 -0.737 RESID 293 (R): -1.615 -0.773 ----- -2.167 -2.963 -0.791 RESID 294 (S): -0.611 -0.084 ----- -2.408 -3.045 0.198 RESID 295 (L): 3.879 -1.277 ----- -3.209 -4.241 0.257 RESID 296 (L): 1.715 -0.386 ----- -2.162 -4.713 0.521 RESID 297 (Q): 2.262 -0.181 ----- -1.840 -3.549 -0.142 RESID 298 (A): 1.476 0.257 ----- -2.556 -2.474 -0.064 RESID 299 (C): 0.384 0.028 ----- ----- ----- -0.068 RESID 300 (S): 3.391 ----- ----- ----- -3.638 0.643 RESID 301 (H): 0.831 0.134 ----- -2.740 -4.969 -0.225 RESID 302 (D): 3.728 0.085 ----- -3.805 -4.919 1.267 RESID 303 (P): ----- -0.288 ----- -2.548 -2.526 ----- RESID 304 (L): 3.147 0.278 ----- -4.054 -1.969 0.776 RESID 305 (S): 4.682 ----- ----- ----- -2.111 -0.742 RESID 306 (P): ----- -0.151 ----- -2.734 -2.937 ----- RESID 307 (D): 1.670 -0.224 ----- -2.264 -4.000 0.032 RESID 308 (G): 0.341 ----- ----- -2.284 ----- 0.023 RESID 309 (L): 2.695 -0.406 ----- -1.191 -5.509 0.235 RESID 310 (S): 0.837 -0.280 ----- -2.867 -3.806 -0.569 RESID 311 (E): 3.814 ----- ----- ----- -4.355 0.269 RESID 312 (Y): 4.973 0.155 ----- -2.757 -3.232 0.342 RESID 313 (Y): 0.959 -0.177 ----- -2.433 ----- -0.424 RESID 314 (F): 4.706 0.585 ----- -3.122 ----- 0.544 RESID 315 (K): 5.933 0.427 ----- -1.204 -4.347 0.150 RESID 316 (M): 5.201 ----- ----- ----- 0.184 0.273 RESID 317 (S): -0.382 0.136 ----- -4.291 -1.618 0.495 RESID 318 (S): 5.078 ----- ----- ----- ----- 0.032 RESID 320 (R): -0.502 0.291 ----- -4.468 -1.861 -0.253 RESID 321 (M): 4.514 ----- ----- ----- -3.880 0.113 RESID 322 (R): 3.194 ----- ----- ----- ----- -0.330 RESID 323 (C): 3.971 -0.157 ----- -3.959 -1.327 0.137 RESID 324 (K): 4.222 -0.304 ----- -2.657 -1.720 0.602 RESID 325 (E): 0.714 ----- ----- ----- -2.732 -0.093 RESID 326 (V): 11.334 -0.222 ----- ----- -4.251 0.384 RESID 327 (Q): 9.582 ----- ----- ----- -5.806 0.395 RESID 328 (V): 9.197 ----- ----- ----- -6.628 0.204 RESID 329 (I): 3.541 0.426 ----- ----- -5.215 1.058 RESID 330 (P): ----- 0.561 ----- -2.351 ----- ----- RESID 331 (W): -1.695 ----- ----- ----- -0.860 2.118 RESID 332 (V): 3.568 0.206 ----- -2.811 -5.390 -0.240 RESID 333 (L): -1.946 -0.087 ----- -2.519 -3.968 -0.427 RESID 334 (A): 0.027 -0.119 ----- -3.086 -2.222 -0.531 RESID 335 (D): 1.500 0.169 ----- -3.014 ----- -0.741 RESID 336 (S): 0.808 ----- ----- ----- -4.925 -0.372 RESID 337 (N): -3.123 -0.141 ----- -3.099 -1.443 -1.093 RESID 338 (F): 1.671 ----- ----- ----- -4.418 0.650 RESID 339 (V): 7.025 -0.007 ----- -1.444 -4.506 0.252 RESID 340 (R): 2.668 -0.493 ----- -0.819 -2.631 -0.602 RESID 341 (S): -1.409 -0.153 ----- -3.085 -3.609 -0.137 RESID 342 (P): ----- -0.449 ----- -3.594 -2.842 ----- RESID 343 (S): -0.305 -0.360 ----- -2.568 -6.141 0.455 RESID 344 (Q): ----- -0.197 ----- -3.183 ----- ----- RESID 345 (R): 5.859 -0.261 ----- -2.353 -3.793 0.210 RESID 346 (L): 6.008 -0.241 ----- -2.624 -4.010 0.316 RESID 347 (D): 4.736 -1.177 ----- -3.325 -2.570 -0.725 RESID 348 (P): ----- -0.342 ----- -1.744 ----- ----- RESID 349 (S): -2.076 -0.068 ----- -2.724 ----- -0.331 RESID 350 (R): -0.918 -1.073 ----- -3.414 -2.509 -0.432 RESID 351 (T): 3.481 -0.983 ----- -0.826 -3.241 -0.655 RESID 352 (V): 0.476 0.503 ----- -3.815 -3.825 0.830 RESID 353 (F): 3.164 -0.361 ----- -2.827 -3.060 0.916 RESID 354 (V): 5.837 ----- ----- ----- -5.753 1.677 RESID 355 (G): 2.566 ----- ----- -3.180 ----- 1.190 RESID 356 (A): -3.461 -0.199 ----- -4.415 -4.233 -0.268 RESID 357 (L): -4.454 -0.431 ----- -3.820 -1.821 -0.466 RESID 359 (G): 7.701 ----- ----- -2.108 ----- -0.308 RESID 360 (M): 7.500 ----- ----- ----- -3.232 2.840 RESID 361 (L): -7.542 ----- ----- ----- -1.755 0.041 RESID 362 (N): -3.563 ----- ----- ----- -3.550 -0.336 RESID 363 (A): 1.208 ----- ----- ----- -4.238 -0.398 RESID 364 (E): 1.099 -0.554 ----- -1.810 -3.873 0.326 RESID 365 (A): -1.522 -0.512 ----- -2.456 -1.779 0.377 RESID 366 (L): -0.781 -0.502 ----- -2.552 -2.503 0.283 RESID 367 (A): -2.400 -0.646 ----- -1.920 -2.876 -0.141 RESID 368 (A): -1.076 -0.409 ----- -2.330 -4.098 0.120 RESID 369 (I): -0.396 -1.192 ----- -4.028 -2.646 -0.188 RESID 370 (L): -1.683 -0.194 ----- -1.044 ----- -0.198 RESID 371 (N): 5.254 -0.100 ----- -0.370 ----- 0.825 RESID 372 (D): 3.892 -0.403 ----- -0.371 -3.964 0.606 RESID 373 (L): -3.479 -0.341 ----- -2.808 -3.991 -0.252 RESID 374 (F): 2.755 -0.636 ----- -3.556 ----- 0.646 RESID 375 (G): 3.674 ----- ----- -4.501 ----- 1.419 RESID 376 (G): -6.733 ----- ----- -0.167 ----- 1.286 RESID 377 (V): 3.582 -1.534 ----- 1.901 -5.856 -0.044 RESID 378 (V): 2.247 0.017 ----- -3.409 -4.283 0.509 RESID 379 (Y): 5.333 0.711 ----- -3.712 -1.213 -0.366 RESID 380 (A): 5.214 -0.058 ----- -2.811 -1.210 -0.293 RESID 381 (G): 1.091 ----- ----- -3.921 ----- 0.016 RESID 382 (I): ----- -0.519 ----- -2.850 -5.882 ----- RESID 383 (D): 4.322 -0.764 ----- 1.441 -5.666 0.367 RESID 384 (T): -3.301 0.121 ----- -4.279 -0.940 0.138 RESID 385 (D): 1.578 ----- ----- ----- -5.179 0.164 RESID 386 (K): ----- ----- ----- ----- -3.035 ----- RESID 387 (H): 3.104 -0.183 ----- -3.676 ----- -0.129 RESID 388 (K): 0.785 ----- ----- ----- -6.713 1.182 RESID 389 (Y): 5.993 ----- ----- ----- 4.211 -0.209 RESID 390 (P): ----- ----- ----- ----- -2.475 ----- RESID 391 (I): -4.614 0.208 ----- -2.127 ----- -1.513 RESID 392 (G): 7.128 ----- ----- -1.573 ----- -0.771 RESID 393 (S): -1.528 -0.094 ----- -3.062 -0.977 -0.534 RESID 394 (G): 3.279 ----- ----- -2.733 ----- 1.203 RESID 395 (R): 3.582 -0.045 ----- -3.396 -3.648 0.177 RESID 396 (V): 0.672 1.203 ----- -2.228 -3.344 0.084 RESID 397 (T): 0.200 ----- ----- ----- -2.733 0.154 RESID 398 (F): 3.254 0.706 ----- -3.171 -0.941 -0.528 RESID 399 (N): -0.530 ----- ----- ----- -4.787 0.641 RESID 400 (N): -5.243 -0.033 ----- -2.906 ----- -0.826 RESID 401 (Q): 3.988 ----- ----- ----- ----- 0.313 RESID 402 (R): 2.500 -0.154 ----- -1.266 -2.677 -0.137 RESID 403 (S): 5.673 -0.050 ----- 0.197 ----- 1.194 RESID 404 (Y): -3.735 -0.577 ----- -3.741 ----- -1.035 RESID 405 (L): 3.249 -0.860 ----- -2.673 -2.336 0.728 RESID 406 (K): 0.708 -0.421 ----- -2.468 -2.604 0.543 RESID 407 (A): 2.623 -1.833 ----- -3.227 -3.354 -1.178 RESID 408 (V): -1.068 -0.688 ----- -2.412 -2.096 0.190 RESID 409 (S): -0.961 -0.342 ----- -2.066 -3.560 -0.095 RESID 410 (A): 0.127 -0.149 ----- -0.884 -2.982 0.004 RESID 411 (A): -3.634 -0.180 ----- 0.678 -2.330 -0.819 RESID 412 (F): 4.017 -0.028 ----- -3.780 -3.449 1.428 RESID 413 (V): 3.246 ----- ----- ----- -2.591 -0.069 RESID 414 (E): 8.005 0.200 ----- -2.323 -3.749 0.777 RESID 415 (I): 5.948 ----- ----- ----- -2.266 -0.136 RESID 416 (K): 1.881 0.211 ----- -1.498 -1.480 0.399 RESID 417 (T): 2.212 0.564 ----- -5.906 -0.135 0.532 RESID 418 (T): 3.849 -0.409 ----- -2.195 -3.001 0.110 RESID 419 (K): -1.824 -0.243 ----- -2.881 -3.121 -0.144 RESID 420 (F): -5.221 0.252 ----- -2.991 -5.353 -0.860 RESID 421 (T): 2.461 0.476 ----- -2.691 -1.390 0.732 RESID 422 (K): 1.942 ----- ----- ----- -1.452 1.273 RESID 423 (K): 8.208 -0.351 ----- -1.849 -5.144 0.155 RESID 424 (V): 5.754 0.282 ----- -3.691 -5.974 0.565 RESID 425 (Q): -0.079 0.590 ----- -1.715 -2.762 -0.345 RESID 426 (I): 2.923 ----- ----- ----- -4.514 0.556 RESID 427 (D): 1.185 0.184 ----- -2.639 -3.233 0.712 DATA CS_STAT_INFO N RMS: 4.087 ppm Count: 188 Average Difference: -1.767 +/- 3.695 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 169 Average Difference: 0.190 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.936 ppm Count: 146 Average Difference: 2.584 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 3.547 ppm Count: 160 Average Difference: 3.140 +/- 1.654 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 188 Average Difference: -0.122 +/- 0.674 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 118.190 0.674 RESID 219 (T): HA 5.281 5.281 4.257 1.024 RESID 219 (T): CA 58.257 58.257 63.764 -5.507 RESID 219 (T): CB 68.621 68.621 68.987 -0.366 RESID 219 (T): H 8.401 8.401 8.051 0.350 RESID 220 (W): N 127.537 127.537 127.032 0.505 RESID 220 (W): CB 30.305 30.305 31.064 -0.759 RESID 220 (W): H 9.110 9.110 8.115 0.995 RESID 221 (S): N 122.817 122.817 114.485 8.332 RESID 221 (S): HA 4.918 4.918 3.845 1.073 RESID 221 (S): CA 52.565 52.565 58.808 -6.243 RESID 221 (S): CB 61.639 61.639 62.632 -0.993 RESID 221 (S): H 7.608 7.608 8.180 -0.572 RESID 222 (G): N 110.307 110.307 107.672 2.635 RESID 222 (G): CA 42.022 42.022 44.311 -2.289 RESID 222 (G): H 5.867 5.867 6.587 -0.720 RESID 223 (Q): N 120.227 120.227 115.005 5.222 RESID 223 (Q): HA 4.436 4.436 3.795 0.641 RESID 223 (Q): CA 51.100 51.100 56.436 -5.336 RESID 223 (Q): CB 27.570 27.570 26.335 1.235 RESID 223 (Q): H 8.123 8.123 7.924 0.199 RESID 224 (L): N 125.745 125.745 120.893 4.852 RESID 224 (L): HA 4.467 4.467 4.724 -0.257 RESID 224 (L): CA 50.060 50.060 51.802 -1.742 RESID 224 (L): CB 36.893 36.893 42.439 -5.546 RESID 224 (L): H 8.683 8.683 7.813 0.870 RESID 225 (P): HA 4.277 4.277 4.741 -0.464 RESID 225 (P): CA 59.348 59.348 61.706 -2.358 RESID 225 (P): CB 31.332 31.332 31.312 0.020 RESID 226 (P): HA 4.212 4.212 4.320 -0.108 RESID 226 (P): CA 59.552 59.552 63.095 -3.543 RESID 226 (P): CB 28.575 28.575 32.979 -4.404 RESID 227 (R): N 122.257 122.257 114.341 7.916 RESID 227 (R): HA 4.026 4.026 3.759 0.267 RESID 227 (R): CA 51.800 51.800 56.312 -4.512 RESID 227 (R): CB 27.425 27.425 26.985 0.440 RESID 227 (R): H 8.242 8.242 8.160 0.082 RESID 228 (N): N 122.350 122.350 116.886 5.464 RESID 228 (N): CB 36.230 36.230 39.760 -3.530 RESID 228 (N): H 8.118 8.118 8.305 -0.187 RESID 229 (Y): N 121.595 121.595 119.153 2.442 RESID 229 (Y): CB 36.457 36.457 38.474 -2.017 RESID 229 (Y): H 7.980 7.980 7.589 0.391 RESID 230 (K): N 124.331 124.331 121.581 2.750 RESID 230 (K): H 8.493 8.493 8.733 -0.240 RESID 231 (N): CB 35.391 35.391 38.448 -3.057 RESID 232 (P): HA 3.959 3.959 4.444 -0.485 RESID 232 (P): CA 60.032 60.032 62.773 -2.740 RESID 233 (I): N 121.736 121.736 116.655 5.081 RESID 233 (I): HA 3.975 3.975 4.100 -0.125 RESID 233 (I): CA 56.870 56.870 60.041 -3.171 RESID 233 (I): CB 36.395 36.395 41.194 -4.799 RESID 233 (I): H 7.109 7.109 7.125 -0.016 RESID 234 (Y): N 127.901 127.901 119.942 7.959 RESID 234 (Y): HA 5.062 5.062 5.574 -0.512 RESID 234 (Y): CA 55.705 55.705 56.532 -0.827 RESID 234 (Y): CB 37.805 37.805 42.503 -4.698 RESID 234 (Y): H 9.341 9.341 8.416 0.925 RESID 235 (S): N 111.601 111.601 113.904 -2.303 RESID 235 (S): H 8.721 8.721 8.658 0.063 RESID 236 (C): N 124.914 124.914 119.436 5.478 RESID 236 (C): HA 4.154 4.154 4.761 -0.607 RESID 236 (C): CA 59.700 59.700 57.077 2.623 RESID 236 (C): CB 24.610 24.610 29.115 -4.505 RESID 236 (C): H 8.971 8.971 7.460 1.511 RESID 237 (K): N 122.800 122.800 121.508 1.292 RESID 237 (K): HA 4.304 4.304 4.160 0.144 RESID 237 (K): CA 51.609 51.609 57.646 -6.037 RESID 237 (K): H 8.362 8.362 8.316 0.046 RESID 238 (V): N 121.559 121.559 118.686 2.873 RESID 238 (V): HA 5.234 5.234 4.459 0.775 RESID 238 (V): CB 33.107 33.107 35.537 -2.430 RESID 238 (V): H 8.880 8.880 7.532 1.348 RESID 239 (F): N 127.003 127.003 125.691 1.312 RESID 239 (F): H 7.406 7.406 8.048 -0.642 RESID 240 (L): N 128.555 128.555 124.242 4.313 RESID 240 (L): HA 5.143 5.143 5.269 -0.126 RESID 240 (L): CA 49.556 49.556 54.172 -4.616 RESID 240 (L): CB 41.336 41.336 45.294 -3.958 RESID 240 (L): H 8.131 8.131 8.326 -0.195 RESID 241 (G): N 108.779 108.779 110.891 -2.112 RESID 241 (G): CA 41.260 41.260 45.327 -4.067 RESID 241 (G): H 9.078 9.078 8.251 0.827 RESID 242 (G): N 112.950 112.950 106.472 6.478 RESID 242 (G): CA 43.174 43.174 45.460 -2.286 RESID 242 (G): H 8.119 8.119 8.018 0.101 RESID 243 (V): N 114.959 114.959 117.029 -2.070 RESID 243 (V): HA 3.950 3.950 4.546 -0.596 RESID 243 (V): CA 56.800 56.800 57.391 -0.591 RESID 243 (V): CB 28.034 28.034 31.865 -3.831 RESID 243 (V): H 7.480 7.480 7.491 -0.011 RESID 244 (P): HA 3.801 3.801 4.361 -0.560 RESID 244 (P): CA 60.448 60.448 64.566 -4.117 RESID 245 (W): N 122.449 122.449 118.481 3.968 RESID 245 (W): HA 4.232 4.232 4.715 -0.483 RESID 245 (W): CA 55.336 55.336 55.035 0.301 RESID 245 (W): CB 25.386 25.386 28.579 -3.193 RESID 245 (W): H 7.847 7.847 7.401 0.446 RESID 246 (D): N 116.494 116.494 122.190 -5.696 RESID 246 (D): HA 4.313 4.313 3.868 0.445 RESID 246 (D): CA 49.500 49.500 54.284 -4.784 RESID 246 (D): CB 35.471 35.471 40.512 -5.041 RESID 246 (D): H 7.953 7.953 7.219 0.734 RESID 247 (I): N 122.767 122.767 118.967 3.800 RESID 247 (I): HA 4.058 4.058 4.174 -0.116 RESID 247 (I): CA 56.600 56.600 61.778 -5.178 RESID 247 (I): CB 36.332 36.332 37.641 -1.309 RESID 247 (I): H 7.077 7.077 8.488 -1.411 RESID 248 (T): N 112.724 112.724 115.166 -2.442 RESID 248 (T): H 7.198 7.198 7.509 -0.311 RESID 249 (E): N 122.618 122.618 125.630 -3.012 RESID 249 (E): HA 3.882 3.882 4.253 -0.371 RESID 249 (E): CA 58.000 58.000 57.517 0.483 RESID 249 (E): CB 27.030 27.030 28.667 -1.637 RESID 249 (E): H 9.308 9.308 8.446 0.862 RESID 250 (A): N 120.000 120.000 121.474 -1.474 RESID 250 (A): HA 4.008 4.008 4.186 -0.178 RESID 250 (A): CA 52.000 52.000 54.019 -2.019 RESID 250 (A): CB 15.057 15.057 18.018 -2.961 RESID 250 (A): H 8.484 8.484 8.189 0.295 RESID 251 (G): N 107.042 107.042 107.200 -0.158 RESID 251 (G): CA 44.257 44.257 46.865 -2.608 RESID 251 (G): H 7.841 7.841 7.629 0.212 RESID 252 (L): N 124.962 124.962 118.665 6.297 RESID 252 (L): HA 3.997 3.997 4.189 -0.192 RESID 252 (L): CA 55.660 55.660 56.866 -1.206 RESID 252 (L): CB 39.869 39.869 41.514 -1.645 RESID 252 (L): H 8.097 8.097 7.678 0.419 RESID 253 (V): N 121.233 121.233 118.597 2.636 RESID 253 (V): HA 3.403 3.403 3.379 0.024 RESID 253 (V): CA 64.418 64.418 65.436 -1.018 RESID 253 (V): CB 28.637 28.637 31.598 -2.961 RESID 253 (V): H 8.739 8.739 7.472 1.267 RESID 254 (N): N 116.255 116.255 115.505 0.750 RESID 254 (N): HA 4.215 4.215 4.601 -0.386 RESID 254 (N): CA 53.200 53.200 54.695 -1.495 RESID 254 (N): CB 35.334 35.334 38.309 -2.975 RESID 254 (N): H 8.414 8.414 7.640 0.774 RESID 255 (T): N 115.375 115.375 117.483 -2.108 RESID 255 (T): HA 3.776 3.776 4.298 -0.522 RESID 255 (T): CA 63.571 63.571 65.198 -1.627 RESID 255 (T): CB 66.152 66.152 69.683 -3.531 RESID 255 (T): H 7.546 7.546 7.321 0.225 RESID 256 (F): N 115.027 115.027 118.281 -3.254 RESID 256 (F): CB 37.505 37.505 38.760 -1.255 RESID 256 (F): H 7.652 7.652 6.998 0.654 RESID 257 (R): N 121.388 121.388 118.792 2.596 RESID 257 (R): HA 4.641 4.641 4.276 0.365 RESID 257 (R): CB 25.500 25.500 31.606 -6.106 RESID 257 (R): H 8.636 8.636 7.883 0.753 RESID 258 (V): N 116.444 116.444 120.144 -3.700 RESID 258 (V): HA 3.741 3.741 3.820 -0.079 RESID 258 (V): CA 60.412 60.412 64.523 -4.111 RESID 258 (V): CB 27.681 27.681 31.622 -3.941 RESID 258 (V): H 6.779 6.779 7.843 -1.064 RESID 259 (F): N 119.712 119.712 115.210 4.502 RESID 259 (F): HA 4.460 4.460 4.998 -0.538 RESID 259 (F): CB 35.648 35.648 38.189 -2.541 RESID 259 (F): H 7.583 7.583 6.932 0.651 RESID 260 (G): N 110.209 110.209 108.394 1.815 RESID 260 (G): CA 41.405 41.405 44.739 -3.334 RESID 260 (G): H 7.589 7.589 7.501 0.088 RESID 261 (S): N 113.085 113.085 116.369 -3.284 RESID 261 (S): HA 4.257 4.257 4.839 -0.582 RESID 261 (S): CA 57.130 57.130 58.049 -0.919 RESID 261 (S): CB 60.391 60.391 63.796 -3.405 RESID 261 (S): H 8.002 8.002 8.249 -0.247 RESID 262 (L): N 124.036 124.036 117.548 6.488 RESID 262 (L): CB 41.152 41.152 43.905 -2.753 RESID 262 (L): H 8.232 8.232 7.712 0.520 RESID 263 (S): N 114.139 114.139 113.540 0.599 RESID 263 (S): HA 4.404 4.404 4.832 -0.428 RESID 263 (S): CA 54.057 54.057 57.557 -3.501 RESID 263 (S): CB 62.986 62.986 65.130 -2.144 RESID 263 (S): H 8.018 8.018 8.384 -0.366 RESID 264 (V): N 120.516 120.516 120.611 -0.095 RESID 264 (V): HA 4.607 4.607 4.900 -0.293 RESID 264 (V): CB 31.290 31.290 35.162 -3.872 RESID 264 (V): H 8.483 8.483 8.474 0.009 RESID 265 (E): N 124.416 124.416 126.334 -1.918 RESID 265 (E): HA 4.359 4.359 4.562 -0.203 RESID 265 (E): CA 51.600 51.600 55.936 -4.336 RESID 265 (E): CB 31.000 31.000 34.186 -3.186 RESID 265 (E): H 8.766 8.766 8.562 0.204 RESID 268 (G): N 111.903 111.903 110.079 1.824 RESID 268 (G): H 8.817 8.817 8.531 0.286 RESID 269 (K): N 125.582 125.582 119.358 6.224 RESID 269 (K): HA 3.926 3.926 3.980 -0.054 RESID 269 (K): CA 55.757 55.757 56.575 -0.818 RESID 269 (K): H 7.822 7.822 8.448 -0.626 RESID 270 (D): N 116.649 116.649 118.375 -1.726 RESID 270 (D): HA 4.444 4.444 4.718 -0.274 RESID 270 (D): CA 50.535 50.535 53.357 -2.822 RESID 270 (D): CB 37.500 37.500 41.724 -4.224 RESID 270 (D): H 8.057 8.057 7.627 0.430 RESID 271 (G): N 109.457 109.457 109.643 -0.186 RESID 271 (G): CA 43.301 43.301 44.757 -1.456 RESID 271 (G): H 7.676 7.676 7.973 -0.297 RESID 272 (K): N 125.251 125.251 118.562 6.689 RESID 272 (K): HA 3.957 3.957 4.376 -0.419 RESID 272 (K): CA 54.500 54.500 55.750 -1.250 RESID 272 (K): CB 30.225 30.225 32.931 -2.707 RESID 272 (K): H 8.541 8.541 8.292 0.249 RESID 273 (H): N 117.100 117.100 116.512 0.588 RESID 273 (H): HA 5.104 5.104 4.349 0.755 RESID 273 (H): CA 50.422 50.422 55.092 -4.670 RESID 273 (H): CB 27.157 27.157 27.919 -0.762 RESID 273 (H): H 8.300 8.300 8.383 -0.083 RESID 274 (P): CB 29.097 29.097 32.058 -2.961 RESID 275 (R): N 119.291 119.291 119.730 -0.439 RESID 275 (R): HA 4.483 4.483 4.464 0.019 RESID 275 (R): CB 28.772 28.772 31.505 -2.733 RESID 275 (R): H 8.462 8.462 8.581 -0.119 RESID 276 (C): N 118.200 118.200 118.727 -0.527 RESID 276 (C): CB 26.419 26.419 30.948 -4.529 RESID 276 (C): H 7.761 7.761 8.159 -0.398 RESID 277 (P): HA 4.109 4.109 4.570 -0.461 RESID 277 (P): CA 60.725 60.725 61.602 -0.877 RESID 279 (K): N 118.721 118.721 120.706 -1.985 RESID 279 (K): CB 30.831 30.831 32.035 -1.204 RESID 279 (K): H 7.631 7.631 8.864 -1.233 RESID 280 (G): N 107.027 107.027 103.884 3.143 RESID 280 (G): H 7.666 7.666 7.997 -0.331 RESID 281 (Y): N 116.436 116.436 120.998 -4.562 RESID 281 (Y): HA 5.322 5.322 4.516 0.806 RESID 281 (Y): CA 52.118 52.118 59.720 -7.602 RESID 281 (Y): CB 38.957 38.957 39.028 -0.071 RESID 281 (Y): H 6.933 6.933 7.851 -0.918 RESID 282 (V): N 113.158 113.158 124.278 -11.120 RESID 282 (V): CB 32.278 32.278 36.357 -4.079 RESID 282 (V): H 8.070 8.070 8.506 -0.436 RESID 283 (Y): N 117.748 117.748 120.497 -2.749 RESID 283 (Y): CB 38.000 38.000 41.335 -3.335 RESID 283 (Y): H 8.730 8.730 8.050 0.680 RESID 284 (L): N 120.239 120.239 121.491 -1.252 RESID 284 (L): CB 39.032 39.032 44.224 -5.192 RESID 284 (L): H 8.609 8.609 8.201 0.408 RESID 285 (V): N 122.272 122.272 117.335 4.937 RESID 285 (V): HA 3.995 3.995 4.030 -0.035 RESID 285 (V): CA 58.300 58.300 60.834 -2.534 RESID 285 (V): CB 28.109 28.109 33.172 -5.062 RESID 285 (V): H 8.476 8.476 8.061 0.415 RESID 286 (F): N 128.522 128.522 122.919 5.603 RESID 286 (F): CB 36.752 36.752 39.722 -2.970 RESID 286 (F): H 8.632 8.632 7.766 0.866 RESID 287 (E): N 120.283 120.283 120.630 -0.347 RESID 287 (E): HA 3.922 3.922 4.212 -0.290 RESID 287 (E): CA 56.105 56.105 57.082 -0.977 RESID 287 (E): CB 27.479 27.479 29.973 -2.494 RESID 287 (E): H 7.759 7.759 8.228 -0.469 RESID 288 (L): N 116.969 116.969 124.585 -7.616 RESID 288 (L): HA 4.698 4.698 4.321 0.377 RESID 288 (L): CB 42.332 42.332 42.229 0.103 RESID 288 (L): H 8.334 8.334 8.495 -0.161 RESID 289 (E): N 126.093 126.093 114.174 11.919 RESID 289 (E): HA 3.700 3.700 4.497 -0.797 RESID 289 (E): CA 57.392 57.392 57.378 0.014 RESID 289 (E): CB 25.459 25.459 31.466 -6.008 RESID 289 (E): H 8.531 8.531 7.788 0.743 RESID 290 (K): N 117.668 117.668 119.947 -2.279 RESID 290 (K): HA 3.767 3.767 3.989 -0.222 RESID 290 (K): CA 55.988 55.988 59.969 -3.981 RESID 290 (K): CB 28.619 28.619 32.319 -3.700 RESID 290 (K): H 8.156 8.156 8.377 -0.221 RESID 291 (S): N 116.698 116.698 113.924 2.774 RESID 291 (S): HA 3.907 3.907 4.189 -0.282 RESID 291 (S): CA 58.720 58.720 60.692 -1.972 RESID 291 (S): CB 60.000 60.000 62.288 -2.288 RESID 291 (S): H 7.469 7.469 8.505 -1.036 RESID 292 (V): N 121.069 121.069 120.484 0.585 RESID 292 (V): HA 2.578 2.578 3.150 -0.572 RESID 292 (V): CA 63.360 63.360 65.821 -2.461 RESID 292 (V): CB 28.330 28.330 30.924 -2.594 RESID 292 (V): H 6.979 6.979 7.629 -0.650 RESID 293 (R): N 117.043 117.043 119.041 -1.998 RESID 293 (R): HA 3.327 3.327 4.092 -0.765 RESID 293 (R): CA 57.064 57.064 59.523 -2.459 RESID 293 (R): CB 26.557 26.557 29.724 -3.167 RESID 293 (R): H 6.697 6.697 7.564 -0.868 RESID 294 (S): N 115.787 115.787 116.716 -0.929 RESID 294 (S): HA 4.024 4.024 4.204 -0.180 RESID 294 (S): CA 58.715 58.715 61.935 -3.220 RESID 294 (S): CB 59.891 59.891 63.303 -3.412 RESID 294 (S): H 7.754 7.754 7.570 0.184 RESID 295 (L): N 125.452 125.452 117.692 7.760 RESID 295 (L): HA 2.587 2.587 4.284 -1.697 RESID 295 (L): CA 54.505 54.505 57.473 -2.968 RESID 295 (L): CB 37.195 37.195 41.598 -4.403 RESID 295 (L): H 7.498 7.498 7.526 -0.028 RESID 296 (L): N 117.897 117.897 118.143 -0.246 RESID 296 (L): HA 3.615 3.615 3.920 -0.305 RESID 296 (L): CA 55.000 55.000 57.301 -2.301 RESID 296 (L): CB 36.579 36.579 41.498 -4.919 RESID 296 (L): H 7.912 7.912 7.693 0.219 RESID 297 (Q): N 117.700 117.700 115.018 2.682 RESID 297 (Q): HA 4.035 4.035 4.305 -0.270 RESID 297 (Q): CA 55.067 55.067 56.474 -1.407 RESID 297 (Q): CB 25.551 25.551 29.496 -3.945 RESID 297 (Q): H 7.425 7.425 7.506 -0.081 RESID 298 (A): N 121.364 121.364 121.254 0.110 RESID 298 (A): HA 4.517 4.517 4.337 0.180 RESID 298 (A): CA 49.605 49.605 52.672 -3.067 RESID 298 (A): CB 17.166 17.166 19.197 -2.031 RESID 298 (A): H 7.457 7.457 7.214 0.243 RESID 299 (C): N 117.683 117.683 118.030 -0.347 RESID 299 (C): HA 4.891 4.891 4.499 0.392 RESID 299 (C): H 7.300 7.300 7.565 -0.265 RESID 300 (S): N 118.007 118.007 114.870 3.137 RESID 300 (S): CB 61.478 61.478 64.406 -2.928 RESID 300 (S): H 9.383 9.383 8.854 0.529 RESID 301 (H): N 120.843 120.843 120.448 0.395 RESID 301 (H): HA 4.989 4.989 4.907 0.082 RESID 301 (H): CA 52.766 52.766 55.862 -3.096 RESID 301 (H): CB 28.152 28.152 33.257 -5.105 RESID 301 (H): H 8.381 8.381 8.680 -0.299 RESID 302 (D): N 125.287 125.287 122.142 3.145 RESID 302 (D): HA 4.817 4.817 4.848 -0.031 RESID 302 (D): CA 48.413 48.413 52.029 -3.616 RESID 302 (D): CB 38.405 38.405 43.823 -5.418 RESID 302 (D): H 8.505 8.505 7.713 0.792 RESID 303 (P): HA 4.278 4.278 4.344 -0.066 RESID 303 (P): CA 60.652 60.652 63.297 -2.645 RESID 303 (P): CB 29.066 29.066 31.846 -2.780 RESID 304 (L): N 120.962 120.962 116.148 4.814 RESID 304 (L): HA 4.224 4.224 3.988 0.236 RESID 304 (L): CA 51.800 51.800 54.693 -2.893 RESID 304 (L): CB 38.729 38.729 40.163 -1.434 RESID 304 (L): H 8.142 8.142 7.466 0.676 RESID 305 (S): N 117.041 117.041 120.516 -3.475 RESID 305 (S): CB 60.600 60.600 62.322 -1.722 RESID 305 (S): H 7.552 7.552 8.837 -1.285 RESID 306 (P): HA 4.289 4.289 4.376 -0.087 RESID 306 (P): CA 61.348 61.348 63.682 -2.334 RESID 306 (P): CB 28.936 28.936 31.993 -3.057 RESID 307 (D): N 117.212 117.212 116.563 0.649 RESID 307 (D): HA 4.448 4.448 4.861 -0.413 RESID 307 (D): CA 51.351 51.351 53.510 -2.159 RESID 307 (D): CB 38.105 38.105 44.159 -6.054 RESID 307 (D): H 7.952 7.952 7.746 0.206 RESID 308 (G): N 108.572 108.572 108.608 -0.036 RESID 308 (G): CA 43.120 43.120 46.269 -3.149 RESID 308 (G): H 7.953 7.953 8.612 -0.659 RESID 309 (L): N 121.447 121.447 114.793 6.654 RESID 309 (L): HA 4.311 4.311 4.947 -0.636 RESID 309 (L): CA 51.650 51.650 52.133 -0.483 RESID 309 (L): CB 39.532 39.532 43.212 -3.680 RESID 309 (L): H 7.780 7.780 7.307 0.473 RESID 310 (S): N 116.971 116.971 114.633 2.338 RESID 310 (S): HA 4.406 4.406 4.586 -0.180 RESID 310 (S): CA 55.048 55.048 57.388 -2.340 RESID 310 (S): CB 61.180 61.180 66.339 -5.159 RESID 310 (S): H 8.039 8.039 8.324 -0.285 RESID 311 (E): N 122.896 122.896 120.104 2.792 RESID 311 (E): CB 29.305 29.305 33.923 -4.618 RESID 311 (E): H 8.209 8.209 7.904 0.305 RESID 312 (Y): N 122.736 122.736 121.062 1.674 RESID 312 (Y): HA 5.114 5.114 4.742 0.372 RESID 312 (Y): CA 54.166 54.166 56.992 -2.826 RESID 312 (Y): CB 37.905 37.905 41.299 -3.394 RESID 312 (Y): H 8.540 8.540 8.187 0.353 RESID 313 (Y): N 118.915 118.915 118.704 0.211 RESID 313 (Y): HA 5.110 5.110 5.141 -0.031 RESID 313 (Y): CA 54.492 54.492 56.940 -2.448 RESID 313 (Y): H 8.616 8.616 8.824 -0.208 RESID 314 (F): N 125.367 125.367 118.839 6.528 RESID 314 (F): HA 5.546 5.546 4.897 0.649 RESID 314 (F): CA 54.083 54.083 56.977 -2.894 RESID 314 (F): H 9.480 9.480 8.671 0.809 RESID 315 (K): N 127.412 127.412 120.730 6.682 RESID 315 (K): HA 4.969 4.969 4.465 0.504 RESID 315 (K): CA 53.717 53.717 54.885 -1.168 RESID 315 (K): CB 30.210 30.210 35.225 -5.016 RESID 315 (K): H 7.404 7.404 7.134 0.270 RESID 316 (M): N 122.537 122.537 119.473 3.064 RESID 316 (M): CB 33.595 33.595 35.433 -1.838 RESID 316 (M): H 8.668 8.668 8.670 -0.002 RESID 317 (S): N 115.991 115.991 114.958 1.033 RESID 317 (S): HA 4.811 4.811 4.916 -0.105 RESID 317 (S): CA 54.400 54.400 58.218 -3.818 RESID 317 (S): CB 62.700 62.700 64.766 -2.066 RESID 317 (S): H 8.261 8.261 8.603 -0.342 RESID 318 (S): N 119.351 119.351 117.457 1.894 RESID 318 (S): H 8.712 8.712 8.717 -0.005 RESID 320 (R): N 116.241 116.241 117.159 -0.918 RESID 320 (R): HA 4.173 4.173 4.450 -0.277 RESID 320 (R): CA 53.343 53.343 56.442 -3.099 RESID 320 (R): CB 26.678 26.678 31.862 -5.184 RESID 320 (R): H 8.467 8.467 7.851 0.616 RESID 321 (M): N 119.464 119.464 116.940 2.524 RESID 321 (M): CB 30.305 30.305 33.674 -3.369 RESID 321 (M): H 7.657 7.657 7.382 0.275 RESID 322 (R): N 123.100 123.100 121.135 1.965 RESID 322 (R): H 8.239 8.239 8.281 -0.042 RESID 323 (C): N 119.900 119.900 121.965 -2.065 RESID 323 (C): HA 4.062 4.062 4.456 -0.394 RESID 323 (C): CA 55.848 55.848 59.404 -3.556 RESID 323 (C): CB 24.344 24.344 29.497 -5.153 RESID 323 (C): H 8.335 8.335 8.600 -0.265 RESID 324 (K): N 126.400 126.400 122.450 3.950 RESID 324 (K): HA 4.339 4.339 4.694 -0.355 RESID 324 (K): CA 51.770 51.770 55.151 -3.381 RESID 324 (K): CB 31.952 31.952 33.735 -1.783 RESID 324 (K): H 8.687 8.687 8.396 0.291 RESID 325 (E): N 126.339 126.339 124.087 2.252 RESID 325 (E): CB 27.457 27.457 30.494 -3.037 RESID 325 (E): H 8.612 8.612 8.671 -0.059 RESID 326 (V): N 124.540 124.540 120.333 4.207 RESID 326 (V): HA 4.598 4.598 4.328 0.270 RESID 326 (V): CB 31.062 31.062 35.169 -4.107 RESID 326 (V): H 9.125 9.125 8.682 0.443 RESID 327 (Q): N 126.554 126.554 122.149 4.405 RESID 327 (Q): CB 26.648 26.648 32.090 -5.442 RESID 327 (Q): H 8.843 8.843 8.555 0.288 RESID 328 (V): N 128.378 128.378 120.353 8.025 RESID 328 (V): CB 28.740 28.740 35.770 -7.030 RESID 328 (V): H 8.404 8.404 8.813 -0.409 RESID 329 (I): N 127.033 127.033 122.261 4.772 RESID 329 (I): HA 5.034 5.034 4.624 0.410 RESID 329 (I): CB 35.900 35.900 41.199 -5.299 RESID 329 (I): H 9.475 9.475 8.192 1.283 RESID 330 (P): HA 5.209 5.209 4.614 0.595 RESID 330 (P): CA 59.600 59.600 61.911 -2.311 RESID 331 (W): N 120.805 120.805 121.978 -1.173 RESID 331 (W): CB 29.589 29.589 29.730 -0.141 RESID 331 (W): H 10.250 10.250 8.012 2.238 RESID 332 (V): N 130.500 130.500 127.219 3.281 RESID 332 (V): HA 4.886 4.886 4.833 0.053 RESID 332 (V): CA 57.871 57.871 60.662 -2.791 RESID 332 (V): CB 28.900 28.900 33.397 -4.497 RESID 332 (V): H 7.842 7.842 8.103 -0.261 RESID 333 (L): N 125.955 125.955 128.592 -2.637 RESID 333 (L): HA 4.080 4.080 4.246 -0.166 RESID 333 (L): CA 55.500 55.500 58.133 -2.633 RESID 333 (L): CB 37.573 37.573 41.610 -4.037 RESID 333 (L): H 8.452 8.452 8.671 -0.219 RESID 334 (A): N 120.741 120.741 119.271 1.470 RESID 334 (A): HA 4.096 4.096 4.165 -0.069 RESID 334 (A): CA 51.210 51.210 54.090 -2.880 RESID 334 (A): CB 15.908 15.908 18.139 -2.231 RESID 334 (A): H 7.952 7.952 8.363 -0.411 RESID 335 (D): N 116.263 116.263 117.121 -0.858 RESID 335 (D): HA 4.921 4.921 4.819 0.102 RESID 335 (D): CA 52.320 52.320 55.195 -2.875 RESID 335 (D): H 7.677 7.677 8.179 -0.502 RESID 336 (S): N 113.949 113.949 115.316 -1.367 RESID 336 (S): CB 61.415 61.415 65.101 -3.686 RESID 336 (S): H 7.891 7.891 8.322 -0.431 RESID 337 (N): N 117.100 117.100 118.441 -1.341 RESID 337 (N): HA 5.250 5.250 5.143 0.107 RESID 337 (N): CA 50.433 50.433 52.952 -2.519 RESID 337 (N): CB 41.491 41.491 42.023 -0.532 RESID 337 (N): H 7.434 7.434 7.909 -0.475 RESID 338 (F): N 121.800 121.800 120.662 1.138 RESID 338 (F): CB 38.609 38.609 43.373 -4.764 RESID 338 (F): H 8.619 8.619 8.008 0.611 RESID 339 (V): N 127.256 127.256 121.984 5.272 RESID 339 (V): HA 4.056 4.056 4.947 -0.891 RESID 339 (V): CA 57.700 57.700 59.926 -2.226 RESID 339 (V): CB 30.120 30.120 34.824 -4.704 RESID 339 (V): H 7.764 7.764 7.844 -0.080 RESID 340 (R): N 126.521 126.521 125.894 0.627 RESID 340 (R): HA 3.806 3.806 4.674 -0.868 RESID 340 (R): CA 54.556 54.556 55.636 -1.080 RESID 340 (R): CB 28.252 28.252 31.540 -3.288 RESID 340 (R): H 7.732 7.732 8.873 -1.141 RESID 341 (S): N 112.448 112.448 112.669 -0.221 RESID 341 (S): HA 4.809 4.809 4.883 -0.074 RESID 341 (S): CA 51.743 51.743 54.687 -2.943 RESID 341 (S): CB 61.450 61.450 64.404 -2.954 RESID 341 (S): H 7.501 7.501 7.722 -0.221 RESID 342 (P): HA 4.146 4.146 4.663 -0.517 RESID 342 (P): CA 60.820 60.820 63.763 -2.943 RESID 342 (P): CB 29.078 29.078 32.061 -2.983 RESID 343 (S): N 113.854 113.854 113.726 0.128 RESID 343 (S): HA 4.182 4.182 4.525 -0.343 RESID 343 (S): CA 55.912 55.912 58.058 -2.146 RESID 343 (S): CB 57.500 57.500 63.542 -6.042 RESID 343 (S): H 8.012 8.012 7.913 0.099 RESID 344 (Q): HA 3.729 3.729 4.515 -0.786 RESID 344 (Q): CA 54.023 54.023 55.124 -1.101 RESID 345 (R): N 122.400 122.400 119.921 2.479 RESID 345 (R): HA 4.128 4.128 4.527 -0.399 RESID 345 (R): CA 52.652 52.652 55.093 -2.441 RESID 345 (R): CB 28.152 28.152 31.139 -2.987 RESID 345 (R): H 8.146 8.146 8.394 -0.248 RESID 346 (L): N 126.187 126.187 120.429 5.758 RESID 346 (L): HA 4.087 4.087 4.205 -0.118 RESID 346 (L): CA 50.752 50.752 54.330 -3.578 RESID 346 (L): CB 37.727 37.727 41.841 -4.114 RESID 346 (L): H 8.394 8.394 8.226 0.169 RESID 347 (D): N 125.035 125.035 122.540 2.495 RESID 347 (D): HA 3.891 3.891 4.846 -0.955 RESID 347 (D): CA 48.457 48.457 51.292 -2.835 RESID 347 (D): CB 39.439 39.439 42.547 -3.107 RESID 347 (D): H 7.647 7.647 8.530 -0.883 RESID 348 (P): HA 4.007 4.007 4.532 -0.525 RESID 348 (P): CA 62.347 62.347 63.677 -1.330 RESID 349 (S): N 113.510 113.510 113.113 0.397 RESID 349 (S): HA 4.175 4.175 4.609 -0.434 RESID 349 (S): CA 57.172 57.172 58.385 -1.213 RESID 349 (S): H 8.291 8.291 8.445 -0.154 RESID 350 (R): N 120.040 120.040 122.287 -2.247 RESID 350 (R): HA 3.622 3.622 4.680 -1.058 RESID 350 (R): CA 51.600 51.600 54.405 -2.805 RESID 350 (R): CB 27.914 27.914 30.581 -2.667 RESID 350 (R): H 7.203 7.203 7.874 -0.671 RESID 351 (T): N 118.200 118.200 116.137 2.063 RESID 351 (T): HA 4.510 4.510 4.898 -0.388 RESID 351 (T): CA 58.805 58.805 59.986 -1.181 RESID 351 (T): CB 67.675 67.675 70.967 -3.292 RESID 351 (T): H 7.157 7.157 8.146 -0.989 RESID 352 (V): N 118.051 118.051 117.720 0.331 RESID 352 (V): HA 5.066 5.066 4.538 0.528 RESID 352 (V): CA 55.550 55.550 59.656 -4.106 RESID 352 (V): CB 30.362 30.362 34.458 -4.096 RESID 352 (V): H 9.381 9.381 7.769 1.612 RESID 353 (F): N 124.450 124.450 125.369 -0.919 RESID 353 (F): HA 4.925 4.925 4.930 -0.005 RESID 353 (F): CA 53.600 53.600 56.591 -2.991 RESID 353 (F): CB 38.992 38.992 40.169 -1.177 RESID 353 (F): H 9.310 9.310 8.150 1.159 RESID 354 (V): N 126.588 126.588 128.387 -1.799 RESID 354 (V): CB 29.794 29.794 32.738 -2.944 RESID 354 (V): H 8.226 8.226 8.299 -0.073 RESID 355 (G): N 113.064 113.064 114.528 -1.464 RESID 355 (G): CA 40.400 40.400 44.437 -4.037 RESID 355 (G): H 8.953 8.953 8.524 0.429 RESID 356 (A): N 119.100 119.100 126.376 -7.276 RESID 356 (A): HA 3.867 3.867 4.624 -0.757 RESID 356 (A): CA 49.376 49.376 50.876 -1.500 RESID 356 (A): CB 13.912 13.912 20.706 -6.794 RESID 356 (A): H 8.297 8.297 7.766 0.531 RESID 357 (L): N 114.579 114.579 121.153 -6.574 RESID 357 (L): HA 3.568 3.568 4.831 -1.263 RESID 357 (L): CA 52.572 52.572 54.654 -2.082 RESID 357 (L): CB 39.000 39.000 44.310 -5.310 RESID 357 (L): H 7.797 7.797 7.887 -0.090 RESID 359 (G): N 116.445 116.445 109.018 7.427 RESID 359 (G): CA 43.900 43.900 45.067 -1.167 RESID 359 (G): H 8.041 8.041 8.458 -0.417 RESID 360 (M): N 119.793 119.793 116.070 3.723 RESID 360 (M): CB 29.357 29.357 33.891 -4.534 RESID 360 (M): H 9.831 9.831 6.508 3.323 RESID 361 (L): N 118.702 118.702 124.484 -5.782 RESID 361 (L): CB 39.959 39.959 43.179 -3.220 RESID 361 (L): H 7.428 7.428 7.898 -0.470 RESID 362 (N): N 117.397 117.397 118.513 -1.116 RESID 362 (N): CB 36.157 36.157 40.628 -4.471 RESID 362 (N): H 7.258 7.258 7.617 -0.359 RESID 363 (A): N 122.300 122.300 119.864 2.436 RESID 363 (A): CB 14.500 14.500 18.713 -4.213 RESID 363 (A): H 8.303 8.303 8.434 -0.131 RESID 364 (E): N 119.315 119.315 117.883 1.432 RESID 364 (E): HA 2.756 2.756 3.661 -0.905 RESID 364 (E): CA 56.290 56.290 58.330 -2.040 RESID 364 (E): CB 24.819 24.819 29.528 -4.709 RESID 364 (E): H 8.105 8.105 8.562 -0.457 RESID 365 (A): N 120.919 120.919 122.525 -1.606 RESID 365 (A): HA 3.507 3.507 4.173 -0.666 RESID 365 (A): CA 52.305 52.305 54.629 -2.324 RESID 365 (A): CB 16.307 16.307 18.955 -2.648 RESID 365 (A): H 7.828 7.828 7.499 0.329 RESID 366 (L): N 117.679 117.679 118.606 -0.927 RESID 366 (L): HA 3.515 3.515 3.930 -0.415 RESID 366 (L): CA 54.761 54.761 57.141 -2.380 RESID 366 (L): CB 39.200 39.200 41.467 -2.267 RESID 366 (L): H 7.688 7.688 7.440 0.248 RESID 367 (A): N 117.600 117.600 121.131 -3.531 RESID 367 (A): HA 3.534 3.534 3.841 -0.307 RESID 367 (A): CA 51.844 51.844 54.343 -2.499 RESID 367 (A): CB 15.450 15.450 17.274 -1.824 RESID 367 (A): H 7.969 7.969 7.640 0.329 RESID 368 (A): N 121.177 121.177 121.838 -0.661 RESID 368 (A): HA 3.716 3.716 4.073 -0.357 RESID 368 (A): CA 52.237 52.237 54.695 -2.458 RESID 368 (A): CB 14.735 14.735 18.564 -3.829 RESID 368 (A): H 7.736 7.736 7.263 0.473 RESID 369 (I): N 118.905 118.905 117.334 1.571 RESID 369 (I): HA 2.305 2.305 3.195 -0.890 RESID 369 (I): CA 61.408 61.408 64.939 -3.531 RESID 369 (I): CB 35.174 35.174 37.672 -2.498 RESID 369 (I): H 7.819 7.819 7.879 -0.060 RESID 370 (L): N 115.991 115.991 117.460 -1.469 RESID 370 (L): HA 3.921 3.921 3.661 0.260 RESID 370 (L): CA 56.305 56.305 56.572 -0.267 RESID 370 (L): H 7.463 7.463 7.446 0.017 RESID 371 (N): N 121.551 121.551 115.862 5.689 RESID 371 (N): HA 4.151 4.151 4.497 -0.346 RESID 371 (N): CA 55.000 55.000 55.309 -0.309 RESID 371 (N): H 8.662 8.662 7.893 0.769 RESID 372 (D): N 122.300 122.300 118.416 3.884 RESID 372 (D): HA 4.279 4.279 4.580 -0.301 RESID 372 (D): CA 54.200 54.200 55.205 -1.005 RESID 372 (D): CB 37.511 37.511 41.484 -3.973 RESID 372 (D): H 8.388 8.388 7.628 0.760 RESID 373 (L): N 115.880 115.880 118.372 -2.492 RESID 373 (L): HA 3.859 3.859 4.339 -0.480 RESID 373 (L): CA 53.800 53.800 55.932 -2.132 RESID 373 (L): CB 38.730 38.730 43.191 -4.461 RESID 373 (L): H 7.095 7.095 7.288 -0.193 RESID 374 (F): N 115.377 115.377 113.234 2.143 RESID 374 (F): HA 4.155 4.155 4.846 -0.691 RESID 374 (F): CA 54.750 54.750 57.351 -2.601 RESID 374 (F): H 8.142 8.142 7.247 0.895 RESID 375 (G): N 111.480 111.480 109.521 1.959 RESID 375 (G): CA 41.382 41.382 46.058 -4.676 RESID 375 (G): H 8.154 8.154 7.972 0.182 RESID 376 (G): N 99.757 99.757 107.181 -7.424 RESID 376 (G): CA 44.360 44.360 44.276 0.084 RESID 376 (G): H 7.762 7.762 7.900 -0.138 RESID 377 (V): N 120.698 120.698 118.376 2.322 RESID 377 (V): HA 3.596 3.596 4.396 -0.800 RESID 377 (V): CA 62.152 62.152 62.126 0.026 RESID 377 (V): CB 29.000 29.000 34.536 -5.536 RESID 377 (V): H 8.092 8.092 7.386 0.706 RESID 378 (V): N 120.667 120.667 124.737 -4.070 RESID 378 (V): HA 4.344 4.344 4.433 -0.089 RESID 378 (V): CA 58.652 58.652 62.380 -3.728 RESID 378 (V): CB 30.509 30.509 35.146 -4.637 RESID 378 (V): H 8.678 8.678 8.667 0.011 RESID 379 (Y): N 123.434 123.434 119.861 3.573 RESID 379 (Y): HA 5.514 5.514 5.464 0.050 RESID 379 (Y): CA 53.800 53.800 56.705 -2.905 RESID 379 (Y): CB 40.805 40.805 42.058 -1.253 RESID 379 (Y): H 7.306 7.306 7.902 -0.596 RESID 380 (A): N 128.804 128.804 126.199 2.605 RESID 380 (A): HA 4.768 4.768 4.852 -0.084 RESID 380 (A): CA 48.025 48.025 50.037 -2.012 RESID 380 (A): CB 21.650 21.650 22.611 -0.961 RESID 380 (A): H 8.063 8.063 8.499 -0.436 RESID 381 (G): N 107.523 107.523 108.081 -0.558 RESID 381 (G): CA 41.262 41.262 43.975 -2.713 RESID 381 (G): H 8.706 8.706 8.758 -0.052 RESID 382 (I): HA 4.034 4.034 4.463 -0.429 RESID 382 (I): CA 55.952 55.952 59.409 -3.457 RESID 382 (I): CB 35.752 35.752 38.814 -3.062 RESID 383 (D): N 128.890 128.890 127.134 1.756 RESID 383 (D): HA 4.123 4.123 4.759 -0.636 RESID 383 (D): CA 55.300 55.300 53.891 1.409 RESID 383 (D): CB 37.305 37.305 42.686 -5.381 RESID 383 (D): H 8.729 8.729 8.294 0.435 RESID 384 (T): N 112.389 112.389 113.767 -1.378 RESID 384 (T): HA 4.715 4.715 4.505 0.210 RESID 384 (T): CA 56.409 56.409 60.521 -4.112 RESID 384 (T): CB 70.248 70.248 71.296 -1.048 RESID 384 (T): H 8.346 8.346 8.117 0.229 RESID 385 (D): N 121.391 121.391 120.102 1.289 RESID 385 (D): CB 38.550 38.550 43.104 -4.554 RESID 385 (D): H 8.505 8.505 8.051 0.454 RESID 386 (K): CB 28.178 28.178 30.637 -2.459 RESID 387 (H): N 119.636 119.636 118.180 1.456 RESID 387 (H): HA 4.010 4.010 4.039 -0.029 RESID 387 (H): CA 53.600 53.600 56.750 -3.150 RESID 387 (H): H 8.032 8.032 8.473 -0.441 RESID 388 (K): N 119.631 119.631 119.392 0.239 RESID 388 (K): CB 26.532 26.532 33.434 -6.902 RESID 388 (K): H 8.722 8.722 7.436 1.286 RESID 389 (Y): N 122.155 122.155 120.426 1.729 RESID 389 (Y): CB 39.577 39.577 36.231 3.346 RESID 389 (Y): H 8.009 8.009 7.872 0.137 RESID 390 (P): CB 30.051 30.051 32.664 -2.613 RESID 391 (I): N 113.592 113.592 118.575 -4.983 RESID 391 (I): HA 4.144 4.144 3.938 0.206 RESID 391 (I): CA 60.021 60.021 62.275 -2.254 RESID 391 (I): H 7.308 7.308 8.865 -1.557 RESID 392 (G): N 110.863 110.863 105.633 5.230 RESID 392 (G): CA 43.165 43.165 45.014 -1.849 RESID 392 (G): H 8.098 8.098 8.848 -0.750 RESID 393 (S): N 111.682 111.682 113.393 -1.711 RESID 393 (S): HA 5.218 5.218 4.889 0.329 RESID 393 (S): CA 53.762 53.762 57.653 -3.891 RESID 393 (S): CB 64.965 64.965 65.610 -0.645 RESID 393 (S): H 7.053 7.053 7.548 -0.495 RESID 394 (G): N 110.075 110.075 107.460 2.615 RESID 394 (G): CA 42.752 42.752 45.460 -2.708 RESID 394 (G): H 8.951 8.951 8.275 0.676 RESID 395 (R): N 120.028 120.028 117.571 2.457 RESID 395 (R): HA 5.496 5.496 5.504 -0.008 RESID 395 (R): CA 51.392 51.392 55.536 -4.144 RESID 395 (R): CB 31.181 31.181 36.063 -4.882 RESID 395 (R): H 9.049 9.049 8.794 0.255 RESID 396 (V): N 119.901 119.901 120.788 -0.887 RESID 396 (V): HA 5.513 5.513 4.598 0.915 RESID 396 (V): CA 58.482 58.482 60.226 -1.744 RESID 396 (V): CB 32.700 32.700 36.200 -3.500 RESID 396 (V): H 8.331 8.331 8.086 0.245 RESID 397 (T): N 124.626 124.626 121.177 3.449 RESID 397 (T): CB 67.965 67.965 70.038 -2.073 RESID 397 (T): H 8.740 8.740 8.611 0.129 RESID 398 (F): N 126.000 126.000 122.160 3.840 RESID 398 (F): HA 5.518 5.518 4.735 0.783 RESID 398 (F): CA 53.898 53.898 56.126 -2.228 RESID 398 (F): CB 40.472 40.472 41.456 -0.984 RESID 398 (F): H 8.710 8.710 7.812 0.898 RESID 399 (N): N 116.947 116.947 117.991 -1.044 RESID 399 (N): CB 35.503 35.503 41.922 -6.419 RESID 399 (N): H 9.754 9.754 8.693 1.061 RESID 400 (N): N 112.569 112.569 118.720 -6.151 RESID 400 (N): HA 4.885 4.885 4.951 -0.066 RESID 400 (N): CA 49.692 49.692 52.410 -2.719 RESID 400 (N): H 7.368 7.368 8.081 -0.713 RESID 401 (Q): N 123.400 123.400 120.751 2.649 RESID 401 (Q): H 9.082 9.082 8.982 0.100 RESID 402 (R): N 121.621 121.621 118.464 3.157 RESID 402 (R): HA 3.858 3.858 4.077 -0.219 RESID 402 (R): CA 57.262 57.262 58.702 -1.440 RESID 402 (R): CB 26.200 26.200 29.652 -3.452 RESID 402 (R): H 8.166 8.166 8.503 -0.337 RESID 403 (S): N 118.874 118.874 114.767 4.107 RESID 403 (S): HA 3.747 3.747 3.279 0.468 RESID 403 (S): CA 59.848 59.848 59.673 0.175 RESID 403 (S): H 8.757 8.757 7.644 1.113 RESID 404 (Y): N 118.993 118.993 123.430 -4.437 RESID 404 (Y): HA 3.000 3.000 4.340 -1.340 RESID 404 (Y): CA 57.800 57.800 61.851 -4.051 RESID 404 (Y): H 6.176 6.176 7.403 -1.227 RESID 405 (L): N 118.789 118.789 116.133 2.656 RESID 405 (L): HA 3.465 3.465 4.140 -0.675 RESID 405 (L): CA 54.157 54.157 56.743 -2.586 RESID 405 (L): CB 38.543 38.543 40.802 -2.259 RESID 405 (L): H 8.307 8.307 7.650 0.657 RESID 406 (K): N 121.409 121.409 120.009 1.400 RESID 406 (K): HA 3.671 3.671 4.226 -0.555 RESID 406 (K): CA 56.362 56.362 58.281 -1.919 RESID 406 (K): CB 29.700 29.700 32.416 -2.716 RESID 406 (K): H 7.951 7.951 7.554 0.397 RESID 407 (A): N 124.066 124.066 121.842 2.224 RESID 407 (A): HA 2.378 2.378 4.192 -1.814 RESID 407 (A): CA 51.505 51.505 54.816 -3.311 RESID 407 (A): CB 15.504 15.504 18.595 -3.091 RESID 407 (A): H 6.959 6.959 7.231 -0.272 RESID 408 (V): N 114.077 114.077 114.202 -0.125 RESID 408 (V): HA 3.093 3.093 3.908 -0.815 RESID 408 (V): CA 62.520 62.520 65.058 -2.538 RESID 408 (V): CB 28.750 28.750 31.710 -2.960 RESID 408 (V): H 7.469 7.469 7.296 0.173 RESID 409 (S): N 114.801 114.801 115.243 -0.442 RESID 409 (S): HA 4.015 4.015 4.403 -0.388 RESID 409 (S): CA 57.888 57.888 59.480 -1.592 RESID 409 (S): CB 60.140 60.140 63.802 -3.662 RESID 409 (S): H 7.740 7.740 7.848 -0.108 RESID 410 (A): N 124.466 124.466 124.096 0.370 RESID 410 (A): HA 4.075 4.075 4.335 -0.260 RESID 410 (A): CA 51.996 51.996 52.682 -0.686 RESID 410 (A): CB 16.000 16.000 19.497 -3.498 RESID 410 (A): H 7.468 7.468 7.599 -0.131 RESID 411 (A): N 114.674 114.674 120.154 -5.480 RESID 411 (A): HA 3.936 3.936 3.998 -0.062 RESID 411 (A): CA 54.552 54.552 54.535 0.017 RESID 411 (A): CB 15.857 15.857 18.377 -2.519 RESID 411 (A): H 7.193 7.193 8.175 -0.982 RESID 412 (F): N 119.450 119.450 117.413 2.037 RESID 412 (F): HA 5.405 5.405 5.585 -0.180 RESID 412 (F): CA 53.754 53.754 57.016 -3.262 RESID 412 (F): CB 40.405 40.405 42.784 -2.379 RESID 412 (F): H 9.011 9.011 8.068 0.943 RESID 413 (V): N 117.908 117.908 120.838 -2.930 RESID 413 (V): CB 33.273 33.273 36.099 -2.826 RESID 413 (V): H 8.389 8.389 8.268 0.121 RESID 414 (E): N 128.444 128.444 121.578 6.866 RESID 414 (E): HA 5.231 5.231 4.387 0.844 RESID 414 (E): CA 52.975 52.975 55.917 -2.942 RESID 414 (E): CB 28.698 28.698 31.082 -2.384 RESID 414 (E): H 9.022 9.022 8.470 0.552 RESID 415 (I): N 129.990 129.990 123.336 6.654 RESID 415 (I): CB 36.922 36.922 40.498 -3.576 RESID 415 (I): H 9.098 9.098 8.553 0.544 RESID 416 (K): N 128.953 128.953 128.218 0.735 RESID 416 (K): HA 4.925 4.925 4.596 0.329 RESID 416 (K): CA 52.800 52.800 54.691 -1.891 RESID 416 (K): CB 31.000 31.000 32.246 -1.246 RESID 416 (K): H 9.154 9.154 8.822 0.332 RESID 417 (T): N 114.926 114.926 112.840 2.086 RESID 417 (T): HA 4.864 4.864 4.464 0.400 RESID 417 (T): CA 55.919 55.919 60.845 -4.926 RESID 417 (T): CB 69.375 69.375 69.654 -0.280 RESID 417 (T): H 8.095 8.095 7.467 0.628 RESID 418 (T): N 112.719 112.719 108.279 4.440 RESID 418 (T): HA 3.835 3.835 4.377 -0.542 RESID 418 (T): CA 61.900 61.900 62.859 -0.959 RESID 418 (T): CB 65.720 65.720 68.460 -2.740 RESID 418 (T): H 8.451 8.451 8.289 0.162 RESID 419 (K): N 117.185 117.185 119.430 -2.245 RESID 419 (K): HA 4.314 4.314 4.477 -0.163 RESID 419 (K): CA 53.000 53.000 56.403 -3.403 RESID 419 (K): CB 31.400 31.400 33.926 -2.526 RESID 419 (K): H 7.401 7.401 7.809 -0.408 RESID 420 (F): N 114.770 114.770 116.776 -2.006 RESID 420 (F): HA 4.816 4.816 4.890 -0.074 RESID 420 (F): CA 54.297 54.297 56.833 -2.536 RESID 420 (F): CB 37.500 37.500 39.895 -2.395 RESID 420 (F): H 6.878 6.878 7.061 -0.183 RESID 421 (T): N 116.972 116.972 116.755 0.217 RESID 421 (T): HA 5.462 5.462 5.114 0.348 RESID 421 (T): CA 57.964 57.964 61.241 -3.277 RESID 421 (T): CB 68.120 68.120 69.728 -1.608 RESID 421 (T): H 8.395 8.395 8.415 -0.020 RESID 422 (K): N 127.047 127.047 127.399 -0.352 RESID 422 (K): CB 34.363 34.363 36.303 -1.940 RESID 422 (K): H 9.248 9.248 8.706 0.542 RESID 423 (K): N 128.818 128.818 118.636 10.182 RESID 423 (K): HA 5.198 5.198 5.050 0.148 RESID 423 (K): CA 52.759 52.759 54.583 -1.824 RESID 423 (K): CB 30.178 30.178 35.924 -5.746 RESID 423 (K): H 8.696 8.696 8.581 0.115 RESID 424 (V): N 121.380 121.380 113.382 7.998 RESID 424 (V): HA 5.047 5.047 4.615 0.432 RESID 424 (V): CA 56.500 56.500 59.977 -3.477 RESID 424 (V): CB 29.705 29.705 35.564 -5.859 RESID 424 (V): H 8.953 8.953 7.638 1.315 RESID 425 (Q): N 123.533 123.533 121.229 2.304 RESID 425 (Q): HA 4.790 4.790 5.773 -0.983 RESID 425 (Q): CA 51.805 51.805 53.852 -2.047 RESID 425 (Q): CB 28.900 28.900 33.493 -4.593 RESID 425 (Q): H 7.855 7.855 7.983 -0.128 RESID 426 (I): N 125.572 125.572 121.934 3.638 RESID 426 (I): CB 36.957 36.957 41.994 -5.037 RESID 426 (I): H 8.423 8.423 8.771 -0.348 RESID 427 (D): N 127.304 127.304 124.548 2.756 RESID 427 (D): HA 5.323 5.323 5.206 0.117 RESID 427 (D): CA 48.890 48.890 52.218 -3.328 RESID 427 (D): CB 41.791 41.791 44.329 -2.538 RESID 427 (D): H 8.972 8.972 9.166 -0.194 N HA C CA CB H RESID 220 (W): 0.505 ----- ----- ----- -0.759 0.995 RESID 221 (S): 8.332 1.073 ----- -6.243 -0.993 -0.572 RESID 222 (G): 2.635 ----- ----- -2.289 ----- -0.720 RESID 223 (Q): 5.222 0.641 ----- -5.336 1.235 0.199 RESID 224 (L): 4.852 -0.257 ----- -1.742 -5.546 0.870 RESID 225 (P): ----- -0.464 ----- -2.358 0.020 ----- RESID 226 (P): ----- -0.108 ----- -3.543 -4.404 ----- RESID 227 (R): 7.916 0.267 ----- -4.512 0.440 0.082 RESID 228 (N): 5.464 ----- ----- ----- -3.530 -0.187 RESID 229 (Y): 2.442 ----- ----- ----- -2.017 0.391 RESID 230 (K): 2.750 ----- ----- ----- ----- -0.240 RESID 231 (N): ----- ----- ----- ----- -3.057 ----- RESID 232 (P): ----- -0.485 ----- -2.740 ----- ----- RESID 233 (I): 5.081 -0.125 ----- -3.171 -4.799 -0.016 RESID 234 (Y): 7.959 -0.512 ----- -0.827 -4.698 0.925 RESID 235 (S): -2.303 ----- ----- ----- ----- 0.063 RESID 236 (C): 5.478 -0.607 ----- 2.623 -4.505 1.511 RESID 237 (K): 1.292 0.144 ----- -6.037 ----- 0.046 RESID 238 (V): 2.873 0.775 ----- ----- -2.430 1.348 RESID 239 (F): 1.312 ----- ----- ----- ----- -0.642 RESID 240 (L): 4.313 -0.126 ----- -4.616 -3.958 -0.195 RESID 241 (G): -2.112 ----- ----- -4.067 ----- 0.827 RESID 242 (G): 6.478 ----- ----- -2.286 ----- 0.101 RESID 243 (V): -2.070 -0.596 ----- -0.591 -3.831 -0.011 RESID 244 (P): ----- -0.560 ----- -4.117 ----- ----- RESID 245 (W): 3.968 -0.483 ----- 0.301 -3.193 0.446 RESID 246 (D): -5.696 0.445 ----- -4.784 -5.041 0.734 RESID 247 (I): 3.800 -0.116 ----- -5.178 -1.309 -1.411 RESID 248 (T): -2.442 ----- ----- ----- ----- -0.311 RESID 249 (E): -3.012 -0.371 ----- 0.483 -1.637 0.862 RESID 250 (A): -1.474 -0.178 ----- -2.019 -2.961 0.295 RESID 251 (G): -0.158 ----- ----- -2.608 ----- 0.212 RESID 252 (L): 6.297 -0.192 ----- -1.206 -1.645 0.419 RESID 253 (V): 2.636 0.024 ----- -1.018 -2.961 1.267 RESID 254 (N): 0.750 -0.386 ----- -1.495 -2.975 0.774 RESID 255 (T): -2.108 -0.522 ----- -1.627 -3.531 0.225 RESID 256 (F): -3.254 ----- ----- ----- -1.255 0.654 RESID 257 (R): 2.596 0.365 ----- ----- -6.106 0.753 RESID 258 (V): -3.700 -0.079 ----- -4.111 -3.941 -1.064 RESID 259 (F): 4.502 -0.538 ----- ----- -2.541 0.651 RESID 260 (G): 1.815 ----- ----- -3.334 ----- 0.088 RESID 261 (S): -3.284 -0.582 ----- -0.919 -3.405 -0.247 RESID 262 (L): 6.488 ----- ----- ----- -2.753 0.520 RESID 263 (S): 0.599 -0.428 ----- -3.501 -2.144 -0.366 RESID 264 (V): -0.095 -0.293 ----- ----- -3.872 0.009 RESID 265 (E): -1.918 -0.203 ----- -4.336 -3.186 0.204 RESID 268 (G): 1.824 ----- ----- ----- ----- 0.286 RESID 269 (K): 6.224 -0.054 ----- -0.818 ----- -0.626 RESID 270 (D): -1.726 -0.274 ----- -2.822 -4.224 0.430 RESID 271 (G): -0.186 ----- ----- -1.456 ----- -0.297 RESID 272 (K): 6.689 -0.419 ----- -1.250 -2.707 0.249 RESID 273 (H): 0.588 0.755 ----- -4.670 -0.762 -0.083 RESID 274 (P): ----- ----- ----- ----- -2.961 ----- RESID 275 (R): -0.439 0.019 ----- ----- -2.733 -0.119 RESID 276 (C): -0.527 ----- ----- ----- -4.529 -0.398 RESID 277 (P): ----- -0.461 ----- -0.877 ----- ----- RESID 279 (K): -1.985 ----- ----- ----- -1.204 -1.233 RESID 280 (G): 3.143 ----- ----- ----- ----- -0.331 RESID 281 (Y): -4.562 0.806 ----- -7.602 -0.071 -0.918 RESID 282 (V): -11.120 ----- ----- ----- -4.079 -0.436 RESID 283 (Y): -2.749 ----- ----- ----- -3.335 0.680 RESID 284 (L): -1.252 ----- ----- ----- -5.192 0.408 RESID 285 (V): 4.937 -0.035 ----- -2.534 -5.062 0.415 RESID 286 (F): 5.603 ----- ----- ----- -2.970 0.866 RESID 287 (E): -0.347 -0.290 ----- -0.977 -2.494 -0.469 RESID 288 (L): -7.616 0.377 ----- ----- 0.103 -0.161 RESID 289 (E): 11.919 -0.797 ----- 0.014 -6.008 0.743 RESID 290 (K): -2.279 -0.222 ----- -3.981 -3.700 -0.221 RESID 291 (S): 2.774 -0.282 ----- -1.972 -2.288 -1.036 RESID 292 (V): 0.585 -0.572 ----- -2.461 -2.594 -0.650 RESID 293 (R): -1.998 -0.765 ----- -2.459 -3.167 -0.868 RESID 294 (S): -0.929 -0.180 ----- -3.220 -3.412 0.184 RESID 295 (L): 7.760 -1.697 ----- -2.968 -4.403 -0.028 RESID 296 (L): -0.246 -0.305 ----- -2.301 -4.919 0.219 RESID 297 (Q): 2.682 -0.270 ----- -1.407 -3.945 -0.081 RESID 298 (A): 0.110 0.180 ----- -3.067 -2.031 0.243 RESID 299 (C): -0.347 0.392 ----- ----- ----- -0.265 RESID 300 (S): 3.137 ----- ----- ----- -2.928 0.529 RESID 301 (H): 0.395 0.082 ----- -3.096 -5.105 -0.299 RESID 302 (D): 3.145 -0.031 ----- -3.616 -5.418 0.792 RESID 303 (P): ----- -0.066 ----- -2.645 -2.780 ----- RESID 304 (L): 4.814 0.236 ----- -2.893 -1.434 0.676 RESID 305 (S): -3.475 ----- ----- ----- -1.722 -1.285 RESID 306 (P): ----- -0.087 ----- -2.334 -3.057 ----- RESID 307 (D): 0.649 -0.413 ----- -2.159 -6.054 0.206 RESID 308 (G): -0.036 ----- ----- -3.149 ----- -0.659 RESID 309 (L): 6.654 -0.636 ----- -0.483 -3.680 0.473 RESID 310 (S): 2.338 -0.180 ----- -2.340 -5.159 -0.285 RESID 311 (E): 2.792 ----- ----- ----- -4.618 0.305 RESID 312 (Y): 1.674 0.372 ----- -2.826 -3.394 0.353 RESID 313 (Y): 0.211 -0.031 ----- -2.448 ----- -0.208 RESID 314 (F): 6.528 0.649 ----- -2.894 ----- 0.809 RESID 315 (K): 6.682 0.504 ----- -1.168 -5.016 0.270 RESID 316 (M): 3.064 ----- ----- ----- -1.838 -0.002 RESID 317 (S): 1.033 -0.105 ----- -3.818 -2.066 -0.342 RESID 318 (S): 1.894 ----- ----- ----- ----- -0.005 RESID 320 (R): -0.918 -0.277 ----- -3.099 -5.184 0.616 RESID 321 (M): 2.524 ----- ----- ----- -3.369 0.275 RESID 322 (R): 1.965 ----- ----- ----- ----- -0.042 RESID 323 (C): -2.065 -0.394 ----- -3.556 -5.153 -0.265 RESID 324 (K): 3.950 -0.355 ----- -3.381 -1.783 0.291 RESID 325 (E): 2.252 ----- ----- ----- -3.037 -0.059 RESID 326 (V): 4.207 0.270 ----- ----- -4.107 0.443 RESID 327 (Q): 4.405 ----- ----- ----- -5.442 0.288 RESID 328 (V): 8.025 ----- ----- ----- -7.030 -0.409 RESID 329 (I): 4.772 0.410 ----- ----- -5.299 1.283 RESID 330 (P): ----- 0.595 ----- -2.311 ----- ----- RESID 331 (W): -1.173 ----- ----- ----- -0.141 2.238 RESID 332 (V): 3.281 0.053 ----- -2.791 -4.497 -0.261 RESID 333 (L): -2.637 -0.166 ----- -2.633 -4.037 -0.219 RESID 334 (A): 1.470 -0.069 ----- -2.880 -2.231 -0.411 RESID 335 (D): -0.858 0.102 ----- -2.875 ----- -0.502 RESID 336 (S): -1.367 ----- ----- ----- -3.686 -0.431 RESID 337 (N): -1.341 0.107 ----- -2.519 -0.532 -0.475 RESID 338 (F): 1.138 ----- ----- ----- -4.764 0.611 RESID 339 (V): 5.272 -0.891 ----- -2.226 -4.704 -0.080 RESID 340 (R): 0.627 -0.868 ----- -1.080 -3.288 -1.141 RESID 341 (S): -0.221 -0.074 ----- -2.943 -2.954 -0.221 RESID 342 (P): ----- -0.517 ----- -2.943 -2.983 ----- RESID 343 (S): 0.128 -0.343 ----- -2.146 -6.042 0.099 RESID 344 (Q): ----- -0.786 ----- -1.101 ----- ----- RESID 345 (R): 2.479 -0.399 ----- -2.441 -2.987 -0.248 RESID 346 (L): 5.758 -0.118 ----- -3.578 -4.114 0.169 RESID 347 (D): 2.495 -0.955 ----- -2.835 -3.107 -0.883 RESID 348 (P): ----- -0.525 ----- -1.330 ----- ----- RESID 349 (S): 0.397 -0.434 ----- -1.213 ----- -0.154 RESID 350 (R): -2.247 -1.058 ----- -2.805 -2.667 -0.671 RESID 351 (T): 2.063 -0.388 ----- -1.181 -3.292 -0.989 RESID 352 (V): 0.331 0.528 ----- -4.106 -4.096 1.612 RESID 353 (F): -0.919 -0.005 ----- -2.991 -1.177 1.159 RESID 354 (V): -1.799 ----- ----- ----- -2.944 -0.073 RESID 355 (G): -1.464 ----- ----- -4.037 ----- 0.429 RESID 356 (A): -7.276 -0.757 ----- -1.500 -6.794 0.531 RESID 357 (L): -6.574 -1.263 ----- -2.082 -5.310 -0.090 RESID 359 (G): 7.427 ----- ----- -1.167 ----- -0.417 RESID 360 (M): 3.723 ----- ----- ----- -4.534 3.323 RESID 361 (L): -5.782 ----- ----- ----- -3.220 -0.470 RESID 362 (N): -1.116 ----- ----- ----- -4.471 -0.359 RESID 363 (A): 2.436 ----- ----- ----- -4.213 -0.131 RESID 364 (E): 1.432 -0.905 ----- -2.040 -4.709 -0.457 RESID 365 (A): -1.606 -0.666 ----- -2.324 -2.648 0.329 RESID 366 (L): -0.927 -0.415 ----- -2.380 -2.267 0.248 RESID 367 (A): -3.531 -0.307 ----- -2.499 -1.824 0.329 RESID 368 (A): -0.661 -0.357 ----- -2.458 -3.829 0.473 RESID 369 (I): 1.571 -0.890 ----- -3.531 -2.498 -0.060 RESID 370 (L): -1.469 0.260 ----- -0.267 ----- 0.017 RESID 371 (N): 5.689 -0.346 ----- -0.309 ----- 0.769 RESID 372 (D): 3.884 -0.301 ----- -1.005 -3.973 0.760 RESID 373 (L): -2.492 -0.480 ----- -2.132 -4.461 -0.193 RESID 374 (F): 2.143 -0.691 ----- -2.601 ----- 0.895 RESID 375 (G): 1.959 ----- ----- -4.676 ----- 0.182 RESID 376 (G): -7.424 ----- ----- 0.084 ----- -0.138 RESID 377 (V): 2.322 -0.800 ----- 0.026 -5.536 0.706 RESID 378 (V): -4.070 -0.089 ----- -3.728 -4.637 0.011 RESID 379 (Y): 3.573 0.050 ----- -2.905 -1.253 -0.596 RESID 380 (A): 2.605 -0.084 ----- -2.012 -0.961 -0.436 RESID 381 (G): -0.558 ----- ----- -2.713 ----- -0.052 RESID 382 (I): ----- -0.429 ----- -3.457 -3.062 ----- RESID 383 (D): 1.756 -0.636 ----- 1.409 -5.381 0.435 RESID 384 (T): -1.378 0.210 ----- -4.112 -1.048 0.229 RESID 385 (D): 1.289 ----- ----- ----- -4.554 0.454 RESID 386 (K): ----- ----- ----- ----- -2.459 ----- RESID 387 (H): 1.456 -0.029 ----- -3.150 ----- -0.441 RESID 388 (K): 0.239 ----- ----- ----- -6.902 1.286 RESID 389 (Y): 1.729 ----- ----- ----- 3.346 0.137 RESID 390 (P): ----- ----- ----- ----- -2.613 ----- RESID 391 (I): -4.983 0.206 ----- -2.254 ----- -1.557 RESID 392 (G): 5.230 ----- ----- -1.849 ----- -0.750 RESID 393 (S): -1.711 0.329 ----- -3.891 -0.645 -0.495 RESID 394 (G): 2.615 ----- ----- -2.708 ----- 0.676 RESID 395 (R): 2.457 -0.008 ----- -4.144 -4.882 0.255 RESID 396 (V): -0.887 0.915 ----- -1.744 -3.500 0.245 RESID 397 (T): 3.449 ----- ----- ----- -2.073 0.129 RESID 398 (F): 3.840 0.783 ----- -2.228 -0.984 0.898 RESID 399 (N): -1.044 ----- ----- ----- -6.419 1.061 RESID 400 (N): -6.151 -0.066 ----- -2.719 ----- -0.713 RESID 401 (Q): 2.649 ----- ----- ----- ----- 0.100 RESID 402 (R): 3.157 -0.219 ----- -1.440 -3.452 -0.337 RESID 403 (S): 4.107 0.468 ----- 0.175 ----- 1.113 RESID 404 (Y): -4.437 -1.340 ----- -4.051 ----- -1.227 RESID 405 (L): 2.656 -0.675 ----- -2.586 -2.259 0.657 RESID 406 (K): 1.400 -0.555 ----- -1.919 -2.716 0.397 RESID 407 (A): 2.224 -1.814 ----- -3.311 -3.091 -0.272 RESID 408 (V): -0.125 -0.815 ----- -2.538 -2.960 0.173 RESID 409 (S): -0.442 -0.388 ----- -1.592 -3.662 -0.108 RESID 410 (A): 0.370 -0.260 ----- -0.686 -3.498 -0.131 RESID 411 (A): -5.480 -0.062 ----- 0.017 -2.519 -0.982 RESID 412 (F): 2.037 -0.180 ----- -3.262 -2.379 0.943 RESID 413 (V): -2.930 ----- ----- ----- -2.826 0.121 RESID 414 (E): 6.866 0.844 ----- -2.942 -2.384 0.552 RESID 415 (I): 6.654 ----- ----- ----- -3.576 0.544 RESID 416 (K): 0.735 0.329 ----- -1.891 -1.246 0.332 RESID 417 (T): 2.086 0.400 ----- -4.926 -0.280 0.628 RESID 418 (T): 4.440 -0.542 ----- -0.959 -2.740 0.162 RESID 419 (K): -2.245 -0.163 ----- -3.403 -2.526 -0.408 RESID 420 (F): -2.006 -0.074 ----- -2.536 -2.395 -0.183 RESID 421 (T): 0.217 0.348 ----- -3.277 -1.608 -0.020 RESID 422 (K): -0.352 ----- ----- ----- -1.940 0.542 RESID 423 (K): 10.182 0.148 ----- -1.824 -5.746 0.115 RESID 424 (V): 7.998 0.432 ----- -3.477 -5.859 1.315 RESID 425 (Q): 2.304 -0.983 ----- -2.047 -4.593 -0.128 RESID 426 (I): 3.638 ----- ----- ----- -5.037 -0.348 RESID 427 (D): 2.756 0.117 ----- -3.328 -2.538 -0.194 DATA CS_STAT_INFO N RMS: 3.817 ppm Count: 188 Average Difference: -1.200 +/- 3.634 ppm DATA CS_STAT_INFO HA RMS: 0.535 ppm Count: 169 Average Difference: 0.197 +/- 0.499 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.901 ppm Count: 146 Average Difference: 2.502 +/- 1.474 ppm DATA CS_STAT_INFO CB RMS: 3.636 ppm Count: 160 Average Difference: 3.221 +/- 1.691 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 188 Average Difference: -0.107 +/- 0.653 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 116.228 2.636 RESID 219 (T): HA 5.281 5.281 4.907 0.374 RESID 219 (T): CA 58.257 58.257 62.621 -4.364 RESID 219 (T): CB 68.621 68.621 71.239 -2.618 RESID 219 (T): H 8.401 8.401 8.686 -0.285 RESID 220 (W): N 127.537 127.537 123.658 3.879 RESID 220 (W): CB 30.305 30.305 31.114 -0.809 RESID 220 (W): H 9.110 9.110 9.291 -0.181 RESID 221 (S): N 122.817 122.817 116.208 6.609 RESID 221 (S): HA 4.918 4.918 3.911 1.007 RESID 221 (S): CA 52.565 52.565 59.306 -6.741 RESID 221 (S): CB 61.639 61.639 62.097 -0.458 RESID 221 (S): H 7.608 7.608 8.598 -0.990 RESID 222 (G): N 110.307 110.307 108.004 2.303 RESID 222 (G): CA 42.022 42.022 44.526 -2.504 RESID 222 (G): H 5.867 5.867 6.338 -0.471 RESID 223 (Q): N 120.227 120.227 116.601 3.626 RESID 223 (Q): HA 4.436 4.436 4.006 0.430 RESID 223 (Q): CA 51.100 51.100 56.747 -5.647 RESID 223 (Q): CB 27.570 27.570 26.431 1.139 RESID 223 (Q): H 8.123 8.123 8.150 -0.027 RESID 224 (L): N 125.745 125.745 113.715 12.030 RESID 224 (L): HA 4.467 4.467 4.739 -0.272 RESID 224 (L): CA 50.060 50.060 53.174 -3.114 RESID 224 (L): CB 36.893 36.893 41.452 -4.559 RESID 224 (L): H 8.683 8.683 7.696 0.987 RESID 225 (P): HA 4.277 4.277 4.623 -0.346 RESID 225 (P): CA 59.348 59.348 61.282 -1.934 RESID 225 (P): CB 31.332 31.332 31.372 -0.040 RESID 226 (P): HA 4.212 4.212 4.422 -0.210 RESID 226 (P): CA 59.552 59.552 63.001 -3.449 RESID 226 (P): CB 28.575 28.575 32.348 -3.773 RESID 227 (R): N 122.257 122.257 119.622 2.635 RESID 227 (R): HA 4.026 4.026 4.342 -0.316 RESID 227 (R): CA 51.800 51.800 54.291 -2.491 RESID 227 (R): CB 27.425 27.425 33.054 -5.629 RESID 227 (R): H 8.242 8.242 8.254 -0.012 RESID 228 (N): N 122.350 122.350 117.573 4.777 RESID 228 (N): CB 36.230 36.230 37.649 -1.419 RESID 228 (N): H 8.118 8.118 8.375 -0.257 RESID 229 (Y): N 121.595 121.595 116.113 5.482 RESID 229 (Y): CB 36.457 36.457 38.564 -2.107 RESID 229 (Y): H 7.980 7.980 6.878 1.102 RESID 230 (K): N 124.331 124.331 119.604 4.727 RESID 230 (K): H 8.493 8.493 8.404 0.089 RESID 231 (N): CB 35.391 35.391 37.946 -2.555 RESID 232 (P): HA 3.959 3.959 4.349 -0.390 RESID 232 (P): CA 60.032 60.032 63.032 -3.000 RESID 233 (I): N 121.736 121.736 121.494 0.242 RESID 233 (I): HA 3.975 3.975 3.967 0.008 RESID 233 (I): CA 56.870 56.870 59.362 -2.492 RESID 233 (I): CB 36.395 36.395 41.984 -5.589 RESID 233 (I): H 7.109 7.109 7.438 -0.329 RESID 234 (Y): N 127.901 127.901 123.527 4.374 RESID 234 (Y): HA 5.062 5.062 5.139 -0.077 RESID 234 (Y): CA 55.705 55.705 56.865 -1.160 RESID 234 (Y): CB 37.805 37.805 40.963 -3.158 RESID 234 (Y): H 9.341 9.341 8.532 0.809 RESID 235 (S): N 111.601 111.601 115.256 -3.655 RESID 235 (S): H 8.721 8.721 8.722 -0.001 RESID 236 (C): N 124.914 124.914 118.675 6.239 RESID 236 (C): HA 4.154 4.154 4.881 -0.727 RESID 236 (C): CA 59.700 59.700 57.202 2.498 RESID 236 (C): CB 24.610 24.610 30.572 -5.962 RESID 236 (C): H 8.971 8.971 7.393 1.578 RESID 237 (K): N 122.800 122.800 121.169 1.631 RESID 237 (K): HA 4.304 4.304 4.350 -0.046 RESID 237 (K): CA 51.609 51.609 57.263 -5.654 RESID 237 (K): H 8.362 8.362 8.346 0.016 RESID 238 (V): N 121.559 121.559 114.335 7.224 RESID 238 (V): HA 5.234 5.234 4.601 0.633 RESID 238 (V): CB 33.107 33.107 35.018 -1.911 RESID 238 (V): H 8.880 8.880 8.518 0.362 RESID 239 (F): N 127.003 127.003 123.745 3.258 RESID 239 (F): H 7.406 7.406 8.132 -0.726 RESID 240 (L): N 128.555 128.555 124.786 3.769 RESID 240 (L): HA 5.143 5.143 5.494 -0.351 RESID 240 (L): CA 49.556 49.556 54.201 -4.645 RESID 240 (L): CB 41.336 41.336 45.873 -4.537 RESID 240 (L): H 8.131 8.131 8.529 -0.398 RESID 241 (G): N 108.779 108.779 111.847 -3.068 RESID 241 (G): CA 41.260 41.260 46.123 -4.863 RESID 241 (G): H 9.078 9.078 8.459 0.619 RESID 242 (G): N 112.950 112.950 105.305 7.645 RESID 242 (G): CA 43.174 43.174 45.338 -2.164 RESID 242 (G): H 8.119 8.119 8.095 0.024 RESID 243 (V): N 114.959 114.959 119.240 -4.281 RESID 243 (V): HA 3.950 3.950 3.753 0.197 RESID 243 (V): CA 56.800 56.800 59.789 -2.989 RESID 243 (V): CB 28.034 28.034 31.170 -3.136 RESID 243 (V): H 7.480 7.480 7.252 0.228 RESID 244 (P): HA 3.801 3.801 4.374 -0.573 RESID 244 (P): CA 60.448 60.448 64.332 -3.884 RESID 245 (W): N 122.449 122.449 118.013 4.436 RESID 245 (W): HA 4.232 4.232 4.762 -0.530 RESID 245 (W): CA 55.336 55.336 56.401 -1.065 RESID 245 (W): CB 25.386 25.386 29.577 -4.191 RESID 245 (W): H 7.847 7.847 7.122 0.725 RESID 246 (D): N 116.494 116.494 120.354 -3.860 RESID 246 (D): HA 4.313 4.313 4.453 -0.140 RESID 246 (D): CA 49.500 49.500 55.022 -5.521 RESID 246 (D): CB 35.471 35.471 40.215 -4.744 RESID 246 (D): H 7.953 7.953 8.186 -0.233 RESID 247 (I): N 122.767 122.767 119.108 3.659 RESID 247 (I): HA 4.058 4.058 4.475 -0.417 RESID 247 (I): CA 56.600 56.600 61.437 -4.837 RESID 247 (I): CB 36.332 36.332 39.184 -2.852 RESID 247 (I): H 7.077 7.077 8.394 -1.317 RESID 248 (T): N 112.724 112.724 115.138 -2.414 RESID 248 (T): H 7.198 7.198 7.775 -0.577 RESID 249 (E): N 122.618 122.618 125.781 -3.163 RESID 249 (E): HA 3.882 3.882 3.919 -0.037 RESID 249 (E): CA 58.000 58.000 58.893 -0.893 RESID 249 (E): CB 27.030 27.030 28.948 -1.917 RESID 249 (E): H 9.308 9.308 9.074 0.234 RESID 250 (A): N 120.000 120.000 121.928 -1.928 RESID 250 (A): HA 4.008 4.008 4.194 -0.186 RESID 250 (A): CA 52.000 52.000 54.584 -2.584 RESID 250 (A): CB 15.057 15.057 18.176 -3.119 RESID 250 (A): H 8.484 8.484 8.275 0.209 RESID 251 (G): N 107.042 107.042 107.634 -0.592 RESID 251 (G): CA 44.257 44.257 47.273 -3.016 RESID 251 (G): H 7.841 7.841 7.795 0.046 RESID 252 (L): N 124.962 124.962 122.000 2.962 RESID 252 (L): HA 3.997 3.997 4.246 -0.249 RESID 252 (L): CA 55.660 55.660 57.998 -2.338 RESID 252 (L): CB 39.869 39.869 41.612 -1.743 RESID 252 (L): H 8.097 8.097 7.553 0.544 RESID 253 (V): N 121.233 121.233 118.563 2.670 RESID 253 (V): HA 3.403 3.403 3.276 0.127 RESID 253 (V): CA 64.418 64.418 65.307 -0.889 RESID 253 (V): CB 28.637 28.637 31.735 -3.098 RESID 253 (V): H 8.739 8.739 7.481 1.258 RESID 254 (N): N 116.255 116.255 115.890 0.365 RESID 254 (N): HA 4.215 4.215 4.608 -0.393 RESID 254 (N): CA 53.200 53.200 55.109 -1.909 RESID 254 (N): CB 35.334 35.334 38.053 -2.719 RESID 254 (N): H 8.414 8.414 8.350 0.064 RESID 255 (T): N 115.375 115.375 117.043 -1.668 RESID 255 (T): HA 3.776 3.776 4.398 -0.622 RESID 255 (T): CA 63.571 63.571 65.139 -1.568 RESID 255 (T): CB 66.152 66.152 70.195 -4.043 RESID 255 (T): H 7.546 7.546 7.431 0.115 RESID 256 (F): N 115.027 115.027 118.707 -3.680 RESID 256 (F): CB 37.505 37.505 39.774 -2.269 RESID 256 (F): H 7.652 7.652 7.290 0.362 RESID 257 (R): N 121.388 121.388 120.305 1.083 RESID 257 (R): HA 4.641 4.641 4.513 0.128 RESID 257 (R): CB 25.500 25.500 31.009 -5.509 RESID 257 (R): H 8.636 8.636 8.148 0.488 RESID 258 (V): N 116.444 116.444 120.573 -4.129 RESID 258 (V): HA 3.741 3.741 3.867 -0.126 RESID 258 (V): CA 60.412 60.412 65.274 -4.862 RESID 258 (V): CB 27.681 27.681 31.265 -3.584 RESID 258 (V): H 6.779 6.779 8.276 -1.497 RESID 259 (F): N 119.712 119.712 119.902 -0.190 RESID 259 (F): HA 4.460 4.460 4.596 -0.136 RESID 259 (F): CB 35.648 35.648 38.844 -3.196 RESID 259 (F): H 7.583 7.583 8.023 -0.440 RESID 260 (G): N 110.209 110.209 109.084 1.125 RESID 260 (G): CA 41.405 41.405 45.877 -4.472 RESID 260 (G): H 7.589 7.589 8.009 -0.420 RESID 261 (S): N 113.085 113.085 113.361 -0.276 RESID 261 (S): HA 4.257 4.257 4.529 -0.272 RESID 261 (S): CA 57.130 57.130 58.220 -1.090 RESID 261 (S): CB 60.391 60.391 63.855 -3.464 RESID 261 (S): H 8.002 8.002 8.054 -0.052 RESID 262 (L): N 124.036 124.036 116.980 7.056 RESID 262 (L): CB 41.152 41.152 43.799 -2.647 RESID 262 (L): H 8.232 8.232 7.438 0.794 RESID 263 (S): N 114.139 114.139 113.688 0.451 RESID 263 (S): HA 4.404 4.404 4.642 -0.238 RESID 263 (S): CA 54.057 54.057 57.509 -3.452 RESID 263 (S): CB 62.986 62.986 66.242 -3.256 RESID 263 (S): H 8.018 8.018 7.894 0.124 RESID 264 (V): N 120.516 120.516 120.994 -0.478 RESID 264 (V): HA 4.607 4.607 4.442 0.165 RESID 264 (V): CB 31.290 31.290 34.410 -3.120 RESID 264 (V): H 8.483 8.483 8.373 0.110 RESID 265 (E): N 124.416 124.416 128.033 -3.617 RESID 265 (E): HA 4.359 4.359 4.855 -0.496 RESID 265 (E): CA 51.600 51.600 55.916 -4.316 RESID 265 (E): CB 31.000 31.000 33.438 -2.438 RESID 265 (E): H 8.766 8.766 8.375 0.391 RESID 268 (G): N 111.903 111.903 108.071 3.832 RESID 268 (G): H 8.817 8.817 8.484 0.333 RESID 269 (K): N 125.582 125.582 118.947 6.635 RESID 269 (K): HA 3.926 3.926 4.018 -0.092 RESID 269 (K): CA 55.757 55.757 56.102 -0.345 RESID 269 (K): H 7.822 7.822 7.933 -0.111 RESID 270 (D): N 116.649 116.649 120.199 -3.550 RESID 270 (D): HA 4.444 4.444 4.542 -0.098 RESID 270 (D): CA 50.535 50.535 54.654 -4.119 RESID 270 (D): CB 37.500 37.500 41.208 -3.708 RESID 270 (D): H 8.057 8.057 7.683 0.374 RESID 271 (G): N 109.457 109.457 110.650 -1.193 RESID 271 (G): CA 43.301 43.301 44.512 -1.211 RESID 271 (G): H 7.676 7.676 8.099 -0.423 RESID 272 (K): N 125.251 125.251 120.568 4.683 RESID 272 (K): HA 3.957 3.957 4.259 -0.302 RESID 272 (K): CA 54.500 54.500 56.755 -2.255 RESID 272 (K): CB 30.225 30.225 32.048 -1.823 RESID 272 (K): H 8.541 8.541 8.431 0.110 RESID 273 (H): N 117.100 117.100 117.071 0.029 RESID 273 (H): HA 5.104 5.104 4.897 0.207 RESID 273 (H): CA 50.422 50.422 52.957 -2.535 RESID 273 (H): CB 27.157 27.157 31.172 -4.015 RESID 273 (H): H 8.300 8.300 7.396 0.904 RESID 274 (P): CB 29.097 29.097 32.287 -3.190 RESID 275 (R): N 119.291 119.291 119.763 -0.472 RESID 275 (R): HA 4.483 4.483 4.581 -0.098 RESID 275 (R): CB 28.772 28.772 31.093 -2.321 RESID 275 (R): H 8.462 8.462 7.977 0.485 RESID 276 (C): N 118.200 118.200 124.187 -5.987 RESID 276 (C): CB 26.419 26.419 28.241 -1.822 RESID 276 (C): H 7.761 7.761 8.803 -1.042 RESID 277 (P): HA 4.109 4.109 4.863 -0.754 RESID 277 (P): CA 60.725 60.725 62.058 -1.333 RESID 279 (K): N 118.721 118.721 120.345 -1.624 RESID 279 (K): CB 30.831 30.831 33.990 -3.159 RESID 279 (K): H 7.631 7.631 7.661 -0.030 RESID 280 (G): N 107.027 107.027 109.114 -2.087 RESID 280 (G): H 7.666 7.666 8.718 -1.052 RESID 281 (Y): N 116.436 116.436 117.059 -0.623 RESID 281 (Y): HA 5.322 5.322 4.977 0.345 RESID 281 (Y): CA 52.118 52.118 55.766 -3.648 RESID 281 (Y): CB 38.957 38.957 40.771 -1.814 RESID 281 (Y): H 6.933 6.933 7.269 -0.336 RESID 282 (V): N 113.158 113.158 114.225 -1.067 RESID 282 (V): CB 32.278 32.278 35.202 -2.924 RESID 282 (V): H 8.070 8.070 8.628 -0.558 RESID 283 (Y): N 117.748 117.748 114.924 2.824 RESID 283 (Y): CB 38.000 38.000 40.588 -2.588 RESID 283 (Y): H 8.730 8.730 7.226 1.504 RESID 284 (L): N 120.239 120.239 120.265 -0.026 RESID 284 (L): CB 39.032 39.032 46.195 -7.163 RESID 284 (L): H 8.609 8.609 9.115 -0.506 RESID 285 (V): N 122.272 122.272 113.119 9.153 RESID 285 (V): HA 3.995 3.995 4.467 -0.472 RESID 285 (V): CA 58.300 58.300 60.549 -2.249 RESID 285 (V): CB 28.109 28.109 33.966 -5.857 RESID 285 (V): H 8.476 8.476 7.910 0.566 RESID 286 (F): N 128.522 128.522 118.357 10.165 RESID 286 (F): CB 36.752 36.752 43.039 -6.287 RESID 286 (F): H 8.632 8.632 8.203 0.429 RESID 287 (E): N 120.283 120.283 121.346 -1.063 RESID 287 (E): HA 3.922 3.922 4.359 -0.437 RESID 287 (E): CA 56.105 56.105 56.126 -0.021 RESID 287 (E): CB 27.479 27.479 29.447 -1.968 RESID 287 (E): H 7.759 7.759 9.045 -1.286 RESID 288 (L): N 116.969 116.969 116.201 0.768 RESID 288 (L): HA 4.698 4.698 3.828 0.870 RESID 288 (L): CB 42.332 42.332 40.543 1.789 RESID 288 (L): H 8.334 8.334 8.442 -0.108 RESID 289 (E): N 126.093 126.093 116.081 10.012 RESID 289 (E): HA 3.700 3.700 4.357 -0.657 RESID 289 (E): CA 57.392 57.392 57.849 -0.457 RESID 289 (E): CB 25.459 25.459 30.539 -5.080 RESID 289 (E): H 8.531 8.531 8.423 0.108 RESID 290 (K): N 117.668 117.668 120.225 -2.557 RESID 290 (K): HA 3.767 3.767 3.968 -0.201 RESID 290 (K): CA 55.988 55.988 59.927 -3.939 RESID 290 (K): CB 28.619 28.619 32.515 -3.896 RESID 290 (K): H 8.156 8.156 7.526 0.630 RESID 291 (S): N 116.698 116.698 114.667 2.031 RESID 291 (S): HA 3.907 3.907 3.778 0.129 RESID 291 (S): CA 58.720 58.720 60.834 -2.114 RESID 291 (S): CB 60.000 60.000 62.647 -2.647 RESID 291 (S): H 7.469 7.469 8.332 -0.863 RESID 292 (V): N 121.069 121.069 120.551 0.518 RESID 292 (V): HA 2.578 2.578 3.218 -0.640 RESID 292 (V): CA 63.360 63.360 65.504 -2.144 RESID 292 (V): CB 28.330 28.330 31.131 -2.801 RESID 292 (V): H 6.979 6.979 7.703 -0.724 RESID 293 (R): N 117.043 117.043 119.039 -1.996 RESID 293 (R): HA 3.327 3.327 4.132 -0.805 RESID 293 (R): CA 57.064 57.064 59.357 -2.293 RESID 293 (R): CB 26.557 26.557 29.612 -3.055 RESID 293 (R): H 6.697 6.697 7.632 -0.935 RESID 294 (S): N 115.787 115.787 116.064 -0.277 RESID 294 (S): HA 4.024 4.024 4.136 -0.112 RESID 294 (S): CA 58.715 58.715 61.374 -2.659 RESID 294 (S): CB 59.891 59.891 63.101 -3.210 RESID 294 (S): H 7.754 7.754 7.339 0.415 RESID 295 (L): N 125.452 125.452 120.787 4.665 RESID 295 (L): HA 2.587 2.587 3.874 -1.287 RESID 295 (L): CA 54.505 54.505 57.510 -3.005 RESID 295 (L): CB 37.195 37.195 41.730 -4.535 RESID 295 (L): H 7.498 7.498 7.517 -0.019 RESID 296 (L): N 117.897 117.897 111.128 6.769 RESID 296 (L): HA 3.615 3.615 4.400 -0.785 RESID 296 (L): CA 55.000 55.000 54.634 0.366 RESID 296 (L): CB 36.579 36.579 40.554 -3.975 RESID 296 (L): H 7.912 7.912 7.177 0.735 RESID 297 (Q): N 117.700 117.700 116.899 0.801 RESID 297 (Q): HA 4.035 4.035 4.465 -0.430 RESID 297 (Q): CA 55.067 55.067 55.991 -0.924 RESID 297 (Q): CB 25.551 25.551 29.833 -4.282 RESID 297 (Q): H 7.425 7.425 7.605 -0.180 RESID 298 (A): N 121.364 121.364 122.214 -0.850 RESID 298 (A): HA 4.517 4.517 4.433 0.084 RESID 298 (A): CA 49.605 49.605 53.763 -4.158 RESID 298 (A): CB 17.166 17.166 19.732 -2.566 RESID 298 (A): H 7.457 7.457 7.911 -0.454 RESID 299 (C): N 117.683 117.683 117.695 -0.012 RESID 299 (C): HA 4.891 4.891 4.863 0.028 RESID 299 (C): H 7.300 7.300 7.708 -0.408 RESID 300 (S): N 118.007 118.007 115.431 2.576 RESID 300 (S): CB 61.478 61.478 64.986 -3.508 RESID 300 (S): H 9.383 9.383 8.292 1.091 RESID 301 (H): N 120.843 120.843 121.261 -0.418 RESID 301 (H): HA 4.989 4.989 4.891 0.098 RESID 301 (H): CA 52.766 52.766 55.546 -2.780 RESID 301 (H): CB 28.152 28.152 32.807 -4.655 RESID 301 (H): H 8.381 8.381 8.616 -0.235 RESID 302 (D): N 125.287 125.287 120.847 4.440 RESID 302 (D): HA 4.817 4.817 4.769 0.048 RESID 302 (D): CA 48.413 48.413 52.240 -3.827 RESID 302 (D): CB 38.405 38.405 44.246 -5.841 RESID 302 (D): H 8.505 8.505 7.279 1.226 RESID 303 (P): HA 4.278 4.278 4.401 -0.123 RESID 303 (P): CA 60.652 60.652 62.748 -2.096 RESID 303 (P): CB 29.066 29.066 31.455 -2.389 RESID 304 (L): N 120.962 120.962 113.794 7.168 RESID 304 (L): HA 4.224 4.224 4.358 -0.134 RESID 304 (L): CA 51.800 51.800 54.763 -2.963 RESID 304 (L): CB 38.729 38.729 40.772 -2.043 RESID 304 (L): H 8.142 8.142 7.640 0.502 RESID 305 (S): N 117.041 117.041 115.186 1.855 RESID 305 (S): CB 60.600 60.600 62.536 -1.936 RESID 305 (S): H 7.552 7.552 8.202 -0.650 RESID 306 (P): HA 4.289 4.289 4.447 -0.158 RESID 306 (P): CA 61.348 61.348 64.715 -3.367 RESID 306 (P): CB 28.936 28.936 32.247 -3.311 RESID 307 (D): N 117.212 117.212 115.318 1.894 RESID 307 (D): HA 4.448 4.448 4.670 -0.222 RESID 307 (D): CA 51.351 51.351 53.245 -1.894 RESID 307 (D): CB 38.105 38.105 42.122 -4.017 RESID 307 (D): H 7.952 7.952 8.057 -0.105 RESID 308 (G): N 108.572 108.572 106.942 1.630 RESID 308 (G): CA 43.120 43.120 44.914 -1.794 RESID 308 (G): H 7.953 7.953 7.803 0.150 RESID 309 (L): N 121.447 121.447 121.730 -0.283 RESID 309 (L): HA 4.311 4.311 4.639 -0.328 RESID 309 (L): CA 51.650 51.650 53.205 -1.555 RESID 309 (L): CB 39.532 39.532 42.042 -2.510 RESID 309 (L): H 7.780 7.780 7.769 0.011 RESID 310 (S): N 116.971 116.971 121.402 -4.431 RESID 310 (S): HA 4.406 4.406 4.311 0.095 RESID 310 (S): CA 55.048 55.048 59.729 -4.681 RESID 310 (S): CB 61.180 61.180 63.927 -2.747 RESID 310 (S): H 8.039 8.039 8.595 -0.556 RESID 311 (E): N 122.896 122.896 119.533 3.363 RESID 311 (E): CB 29.305 29.305 32.300 -2.995 RESID 311 (E): H 8.209 8.209 7.681 0.528 RESID 312 (Y): N 122.736 122.736 121.697 1.039 RESID 312 (Y): HA 5.114 5.114 4.656 0.458 RESID 312 (Y): CA 54.166 54.166 57.277 -3.111 RESID 312 (Y): CB 37.905 37.905 39.846 -1.941 RESID 312 (Y): H 8.540 8.540 8.220 0.320 RESID 313 (Y): N 118.915 118.915 120.463 -1.548 RESID 313 (Y): HA 5.110 5.110 5.733 -0.623 RESID 313 (Y): CA 54.492 54.492 55.883 -1.391 RESID 313 (Y): H 8.616 8.616 8.907 -0.291 RESID 314 (F): N 125.367 125.367 120.512 4.855 RESID 314 (F): HA 5.546 5.546 5.013 0.533 RESID 314 (F): CA 54.083 54.083 55.888 -1.804 RESID 314 (F): H 9.480 9.480 8.774 0.706 RESID 315 (K): N 127.412 127.412 124.576 2.836 RESID 315 (K): HA 4.969 4.969 4.518 0.451 RESID 315 (K): CA 53.717 53.717 55.211 -1.494 RESID 315 (K): CB 30.210 30.210 33.210 -3.000 RESID 315 (K): H 7.404 7.404 8.112 -0.708 RESID 316 (M): N 122.537 122.537 119.414 3.123 RESID 316 (M): CB 33.595 33.595 33.828 -0.233 RESID 316 (M): H 8.668 8.668 8.397 0.271 RESID 317 (S): N 115.991 115.991 113.678 2.313 RESID 317 (S): HA 4.811 4.811 4.740 0.071 RESID 317 (S): CA 54.400 54.400 58.160 -3.760 RESID 317 (S): CB 62.700 62.700 63.298 -0.598 RESID 317 (S): H 8.261 8.261 8.004 0.257 RESID 318 (S): N 119.351 119.351 117.707 1.644 RESID 318 (S): H 8.712 8.712 8.500 0.212 RESID 320 (R): N 116.241 116.241 114.524 1.717 RESID 320 (R): HA 4.173 4.173 4.454 -0.281 RESID 320 (R): CA 53.343 53.343 56.388 -3.045 RESID 320 (R): CB 26.678 26.678 32.234 -5.556 RESID 320 (R): H 8.467 8.467 8.005 0.462 RESID 321 (M): N 119.464 119.464 120.126 -0.662 RESID 321 (M): CB 30.305 30.305 34.921 -4.616 RESID 321 (M): H 7.657 7.657 8.458 -0.801 RESID 322 (R): N 123.100 123.100 119.712 3.388 RESID 322 (R): H 8.239 8.239 8.690 -0.451 RESID 323 (C): N 119.900 119.900 115.123 4.777 RESID 323 (C): HA 4.062 4.062 4.518 -0.456 RESID 323 (C): CA 55.848 55.848 58.242 -2.394 RESID 323 (C): CB 24.344 24.344 29.638 -5.294 RESID 323 (C): H 8.335 8.335 7.781 0.554 RESID 324 (K): N 126.400 126.400 124.222 2.178 RESID 324 (K): HA 4.339 4.339 4.415 -0.076 RESID 324 (K): CA 51.770 51.770 56.161 -4.391 RESID 324 (K): CB 31.952 31.952 33.685 -1.733 RESID 324 (K): H 8.687 8.687 8.565 0.122 RESID 325 (E): N 126.339 126.339 119.980 6.359 RESID 325 (E): CB 27.457 27.457 28.607 -1.150 RESID 325 (E): H 8.612 8.612 8.432 0.180 RESID 326 (V): N 124.540 124.540 122.104 2.436 RESID 326 (V): HA 4.598 4.598 4.205 0.393 RESID 326 (V): CB 31.062 31.062 34.474 -3.412 RESID 326 (V): H 9.125 9.125 8.708 0.417 RESID 327 (Q): N 126.554 126.554 124.953 1.601 RESID 327 (Q): CB 26.648 26.648 30.646 -3.998 RESID 327 (Q): H 8.843 8.843 8.215 0.628 RESID 328 (V): N 128.378 128.378 120.998 7.380 RESID 328 (V): CB 28.740 28.740 35.227 -6.487 RESID 328 (V): H 8.404 8.404 8.499 -0.095 RESID 329 (I): N 127.033 127.033 119.726 7.307 RESID 329 (I): HA 5.034 5.034 4.830 0.204 RESID 329 (I): CB 35.900 35.900 39.974 -4.074 RESID 329 (I): H 9.475 9.475 8.227 1.248 RESID 330 (P): HA 5.209 5.209 4.684 0.525 RESID 330 (P): CA 59.600 59.600 61.858 -2.258 RESID 331 (W): N 120.805 120.805 123.155 -2.350 RESID 331 (W): CB 29.589 29.589 29.517 0.072 RESID 331 (W): H 10.250 10.250 8.157 2.093 RESID 332 (V): N 130.500 130.500 127.651 2.849 RESID 332 (V): HA 4.886 4.886 4.376 0.510 RESID 332 (V): CA 57.871 57.871 61.289 -3.418 RESID 332 (V): CB 28.900 28.900 33.151 -4.251 RESID 332 (V): H 7.842 7.842 8.113 -0.271 RESID 333 (L): N 125.955 125.955 128.867 -2.912 RESID 333 (L): HA 4.080 4.080 4.201 -0.121 RESID 333 (L): CA 55.500 55.500 57.857 -2.357 RESID 333 (L): CB 37.573 37.573 42.007 -4.434 RESID 333 (L): H 8.452 8.452 9.000 -0.548 RESID 334 (A): N 120.741 120.741 118.380 2.361 RESID 334 (A): HA 4.096 4.096 4.019 0.077 RESID 334 (A): CA 51.210 51.210 53.464 -2.254 RESID 334 (A): CB 15.908 15.908 18.019 -2.111 RESID 334 (A): H 7.952 7.952 8.371 -0.419 RESID 335 (D): N 116.263 116.263 116.733 -0.470 RESID 335 (D): HA 4.921 4.921 4.744 0.177 RESID 335 (D): CA 52.320 52.320 54.872 -2.552 RESID 335 (D): H 7.677 7.677 7.892 -0.215 RESID 336 (S): N 113.949 113.949 113.778 0.171 RESID 336 (S): CB 61.415 61.415 64.869 -3.454 RESID 336 (S): H 7.891 7.891 7.821 0.070 RESID 337 (N): N 117.100 117.100 115.970 1.130 RESID 337 (N): HA 5.250 5.250 4.763 0.487 RESID 337 (N): CA 50.433 50.433 53.136 -2.703 RESID 337 (N): CB 41.491 41.491 41.902 -0.411 RESID 337 (N): H 7.434 7.434 7.602 -0.168 RESID 338 (F): N 121.800 121.800 118.420 3.380 RESID 338 (F): CB 38.609 38.609 42.882 -4.273 RESID 338 (F): H 8.619 8.619 7.901 0.718 RESID 339 (V): N 127.256 127.256 119.600 7.656 RESID 339 (V): HA 4.056 4.056 4.517 -0.461 RESID 339 (V): CA 57.700 57.700 59.187 -1.487 RESID 339 (V): CB 30.120 30.120 34.836 -4.716 RESID 339 (V): H 7.764 7.764 7.561 0.203 RESID 340 (R): N 126.521 126.521 123.172 3.349 RESID 340 (R): HA 3.806 3.806 4.543 -0.737 RESID 340 (R): CA 54.556 54.556 54.909 -0.353 RESID 340 (R): CB 28.252 28.252 30.071 -1.819 RESID 340 (R): H 7.732 7.732 8.172 -0.440 RESID 341 (S): N 112.448 112.448 114.279 -1.831 RESID 341 (S): HA 4.809 4.809 4.921 -0.112 RESID 341 (S): CA 51.743 51.743 55.047 -3.304 RESID 341 (S): CB 61.450 61.450 65.041 -3.591 RESID 341 (S): H 7.501 7.501 7.694 -0.193 RESID 342 (P): HA 4.146 4.146 4.434 -0.288 RESID 342 (P): CA 60.820 60.820 63.573 -2.753 RESID 342 (P): CB 29.078 29.078 31.896 -2.818 RESID 343 (S): N 113.854 113.854 114.878 -1.024 RESID 343 (S): HA 4.182 4.182 4.713 -0.531 RESID 343 (S): CA 55.912 55.912 57.331 -1.419 RESID 343 (S): CB 57.500 57.500 65.171 -7.671 RESID 343 (S): H 8.012 8.012 7.567 0.445 RESID 344 (Q): HA 3.729 3.729 4.431 -0.702 RESID 344 (Q): CA 54.023 54.023 55.252 -1.229 RESID 345 (R): N 122.400 122.400 124.084 -1.684 RESID 345 (R): HA 4.128 4.128 4.600 -0.472 RESID 345 (R): CA 52.652 52.652 55.638 -2.986 RESID 345 (R): CB 28.152 28.152 32.376 -4.224 RESID 345 (R): H 8.146 8.146 8.619 -0.473 RESID 346 (L): N 126.187 126.187 120.807 5.380 RESID 346 (L): HA 4.087 4.087 4.496 -0.409 RESID 346 (L): CA 50.752 50.752 53.075 -2.323 RESID 346 (L): CB 37.727 37.727 44.054 -6.327 RESID 346 (L): H 8.394 8.394 8.247 0.147 RESID 347 (D): N 125.035 125.035 120.092 4.943 RESID 347 (D): HA 3.891 3.891 4.983 -1.092 RESID 347 (D): CA 48.457 48.457 51.754 -3.297 RESID 347 (D): CB 39.439 39.439 42.932 -3.493 RESID 347 (D): H 7.647 7.647 8.477 -0.830 RESID 348 (P): HA 4.007 4.007 4.469 -0.462 RESID 348 (P): CA 62.347 62.347 63.594 -1.247 RESID 349 (S): N 113.510 113.510 113.089 0.421 RESID 349 (S): HA 4.175 4.175 4.638 -0.463 RESID 349 (S): CA 57.172 57.172 58.199 -1.027 RESID 349 (S): H 8.291 8.291 8.158 0.133 RESID 350 (R): N 120.040 120.040 121.858 -1.818 RESID 350 (R): HA 3.622 3.622 4.653 -1.031 RESID 350 (R): CA 51.600 51.600 55.502 -3.902 RESID 350 (R): CB 27.914 27.914 31.617 -3.703 RESID 350 (R): H 7.203 7.203 7.589 -0.386 RESID 351 (T): N 118.200 118.200 112.132 6.068 RESID 351 (T): HA 4.510 4.510 5.285 -0.775 RESID 351 (T): CA 58.805 58.805 59.246 -0.441 RESID 351 (T): CB 67.675 67.675 72.309 -4.634 RESID 351 (T): H 7.157 7.157 7.650 -0.493 RESID 352 (V): N 118.051 118.051 115.331 2.720 RESID 352 (V): HA 5.066 5.066 4.613 0.453 RESID 352 (V): CA 55.550 55.550 60.713 -5.163 RESID 352 (V): CB 30.362 30.362 34.936 -4.574 RESID 352 (V): H 9.381 9.381 8.356 1.025 RESID 353 (F): N 124.450 124.450 125.683 -1.233 RESID 353 (F): HA 4.925 4.925 5.034 -0.109 RESID 353 (F): CA 53.600 53.600 58.030 -4.430 RESID 353 (F): CB 38.992 38.992 41.306 -2.314 RESID 353 (F): H 9.310 9.310 8.559 0.751 RESID 354 (V): N 126.588 126.588 124.911 1.677 RESID 354 (V): CB 29.794 29.794 35.837 -6.043 RESID 354 (V): H 8.226 8.226 8.058 0.168 RESID 355 (G): N 113.064 113.064 109.856 3.208 RESID 355 (G): CA 40.400 40.400 45.474 -5.074 RESID 355 (G): H 8.953 8.953 7.843 1.110 RESID 356 (A): N 119.100 119.100 120.685 -1.585 RESID 356 (A): HA 3.867 3.867 4.114 -0.247 RESID 356 (A): CA 49.376 49.376 53.325 -3.949 RESID 356 (A): CB 13.912 13.912 17.874 -3.962 RESID 356 (A): H 8.297 8.297 8.274 0.023 RESID 357 (L): N 114.579 114.579 113.723 0.856 RESID 357 (L): HA 3.568 3.568 4.899 -1.331 RESID 357 (L): CA 52.572 52.572 53.902 -1.330 RESID 357 (L): CB 39.000 39.000 42.181 -3.181 RESID 357 (L): H 7.797 7.797 7.327 0.470 RESID 359 (G): N 116.445 116.445 107.170 9.275 RESID 359 (G): CA 43.900 43.900 45.065 -1.165 RESID 359 (G): H 8.041 8.041 8.414 -0.373 RESID 360 (M): N 119.793 119.793 117.044 2.749 RESID 360 (M): CB 29.357 29.357 34.329 -4.972 RESID 360 (M): H 9.831 9.831 7.748 2.083 RESID 361 (L): N 118.702 118.702 121.584 -2.882 RESID 361 (L): CB 39.959 39.959 41.846 -1.887 RESID 361 (L): H 7.428 7.428 8.638 -1.210 RESID 362 (N): N 117.397 117.397 116.978 0.419 RESID 362 (N): CB 36.157 36.157 39.007 -2.850 RESID 362 (N): H 7.258 7.258 7.616 -0.358 RESID 363 (A): N 122.300 122.300 120.439 1.861 RESID 363 (A): CB 14.500 14.500 18.744 -4.244 RESID 363 (A): H 8.303 8.303 8.323 -0.020 RESID 364 (E): N 119.315 119.315 118.311 1.004 RESID 364 (E): HA 2.756 2.756 3.489 -0.733 RESID 364 (E): CA 56.290 56.290 58.364 -2.074 RESID 364 (E): CB 24.819 24.819 28.786 -3.967 RESID 364 (E): H 8.105 8.105 7.830 0.275 RESID 365 (A): N 120.919 120.919 122.586 -1.667 RESID 365 (A): HA 3.507 3.507 4.105 -0.598 RESID 365 (A): CA 52.305 52.305 54.651 -2.345 RESID 365 (A): CB 16.307 16.307 18.352 -2.045 RESID 365 (A): H 7.828 7.828 7.850 -0.022 RESID 366 (L): N 117.679 117.679 119.578 -1.899 RESID 366 (L): HA 3.515 3.515 3.883 -0.368 RESID 366 (L): CA 54.761 54.761 57.669 -2.908 RESID 366 (L): CB 39.200 39.200 41.656 -2.456 RESID 366 (L): H 7.688 7.688 7.690 -0.002 RESID 367 (A): N 117.600 117.600 120.843 -3.243 RESID 367 (A): HA 3.534 3.534 3.897 -0.363 RESID 367 (A): CA 51.844 51.844 54.620 -2.776 RESID 367 (A): CB 15.450 15.450 17.901 -2.451 RESID 367 (A): H 7.969 7.969 7.691 0.278 RESID 368 (A): N 121.177 121.177 121.979 -0.802 RESID 368 (A): HA 3.716 3.716 4.020 -0.304 RESID 368 (A): CA 52.237 52.237 54.970 -2.733 RESID 368 (A): CB 14.735 14.735 18.307 -3.572 RESID 368 (A): H 7.736 7.736 7.824 -0.088 RESID 369 (I): N 118.905 118.905 118.359 0.546 RESID 369 (I): HA 2.305 2.305 3.320 -1.015 RESID 369 (I): CA 61.408 61.408 64.878 -3.470 RESID 369 (I): CB 35.174 35.174 37.733 -2.559 RESID 369 (I): H 7.819 7.819 7.328 0.491 RESID 370 (L): N 115.991 115.991 118.663 -2.672 RESID 370 (L): HA 3.921 3.921 3.523 0.398 RESID 370 (L): CA 56.305 56.305 57.052 -0.747 RESID 370 (L): H 7.463 7.463 8.281 -0.818 RESID 371 (N): N 121.551 121.551 115.190 6.361 RESID 371 (N): HA 4.151 4.151 4.559 -0.408 RESID 371 (N): CA 55.000 55.000 55.033 -0.033 RESID 371 (N): H 8.662 8.662 8.160 0.502 RESID 372 (D): N 122.300 122.300 117.962 4.338 RESID 372 (D): HA 4.279 4.279 4.700 -0.421 RESID 372 (D): CA 54.200 54.200 55.331 -1.131 RESID 372 (D): CB 37.511 37.511 41.901 -4.389 RESID 372 (D): H 8.388 8.388 7.590 0.798 RESID 373 (L): N 115.880 115.880 119.938 -4.058 RESID 373 (L): HA 3.859 3.859 4.397 -0.538 RESID 373 (L): CA 53.800 53.800 55.642 -1.842 RESID 373 (L): CB 38.730 38.730 42.488 -3.758 RESID 373 (L): H 7.095 7.095 7.382 -0.287 RESID 374 (F): N 115.377 115.377 115.309 0.068 RESID 374 (F): HA 4.155 4.155 4.478 -0.323 RESID 374 (F): CA 54.750 54.750 57.771 -3.021 RESID 374 (F): H 8.142 8.142 7.433 0.709 RESID 375 (G): N 111.480 111.480 104.475 7.005 RESID 375 (G): CA 41.382 41.382 45.397 -4.015 RESID 375 (G): H 8.154 8.154 8.272 -0.118 RESID 376 (G): N 99.757 99.757 108.520 -8.763 RESID 376 (G): CA 44.360 44.360 45.889 -1.529 RESID 376 (G): H 7.762 7.762 7.755 0.007 RESID 377 (V): N 120.698 120.698 117.265 3.433 RESID 377 (V): HA 3.596 3.596 4.741 -1.145 RESID 377 (V): CA 62.152 62.152 60.807 1.345 RESID 377 (V): CB 29.000 29.000 35.180 -6.180 RESID 377 (V): H 8.092 8.092 8.059 0.033 RESID 378 (V): N 120.667 120.667 118.552 2.115 RESID 378 (V): HA 4.344 4.344 4.572 -0.228 RESID 378 (V): CA 58.652 58.652 62.303 -3.651 RESID 378 (V): CB 30.509 30.509 35.645 -5.136 RESID 378 (V): H 8.678 8.678 8.205 0.473 RESID 379 (Y): N 123.434 123.434 120.061 3.373 RESID 379 (Y): HA 5.514 5.514 5.125 0.389 RESID 379 (Y): CA 53.800 53.800 57.016 -3.216 RESID 379 (Y): CB 40.805 40.805 41.994 -1.189 RESID 379 (Y): H 7.306 7.306 7.681 -0.375 RESID 380 (A): N 128.804 128.804 126.128 2.676 RESID 380 (A): HA 4.768 4.768 4.668 0.100 RESID 380 (A): CA 48.025 48.025 51.035 -3.010 RESID 380 (A): CB 21.650 21.650 22.255 -0.605 RESID 380 (A): H 8.063 8.063 7.997 0.066 RESID 381 (G): N 107.523 107.523 108.451 -0.928 RESID 381 (G): CA 41.262 41.262 44.934 -3.672 RESID 381 (G): H 8.706 8.706 8.230 0.476 RESID 382 (I): HA 4.034 4.034 4.416 -0.382 RESID 382 (I): CA 55.952 55.952 58.836 -2.884 RESID 382 (I): CB 35.752 35.752 38.651 -2.899 RESID 383 (D): N 128.890 128.890 127.374 1.516 RESID 383 (D): HA 4.123 4.123 4.705 -0.582 RESID 383 (D): CA 55.300 55.300 54.112 1.188 RESID 383 (D): CB 37.305 37.305 42.233 -4.928 RESID 383 (D): H 8.729 8.729 8.648 0.081 RESID 384 (T): N 112.389 112.389 118.388 -5.999 RESID 384 (T): HA 4.715 4.715 4.394 0.321 RESID 384 (T): CA 56.409 56.409 60.634 -4.225 RESID 384 (T): CB 70.248 70.248 70.475 -0.227 RESID 384 (T): H 8.346 8.346 8.046 0.300 RESID 385 (D): N 121.391 121.391 119.137 2.254 RESID 385 (D): CB 38.550 38.550 43.448 -4.898 RESID 385 (D): H 8.505 8.505 8.280 0.225 RESID 386 (K): CB 28.178 28.178 30.754 -2.576 RESID 387 (H): N 119.636 119.636 117.967 1.669 RESID 387 (H): HA 4.010 4.010 4.046 -0.036 RESID 387 (H): CA 53.600 53.600 57.008 -3.408 RESID 387 (H): H 8.032 8.032 8.428 -0.396 RESID 388 (K): N 119.631 119.631 119.855 -0.224 RESID 388 (K): CB 26.532 26.532 33.704 -7.172 RESID 388 (K): H 8.722 8.722 7.431 1.291 RESID 389 (Y): N 122.155 122.155 120.148 2.007 RESID 389 (Y): CB 39.577 39.577 36.506 3.071 RESID 389 (Y): H 8.009 8.009 8.520 -0.511 RESID 390 (P): CB 30.051 30.051 32.756 -2.705 RESID 391 (I): N 113.592 113.592 118.614 -5.022 RESID 391 (I): HA 4.144 4.144 3.979 0.165 RESID 391 (I): CA 60.021 60.021 62.241 -2.220 RESID 391 (I): H 7.308 7.308 8.755 -1.447 RESID 392 (G): N 110.863 110.863 104.423 6.440 RESID 392 (G): CA 43.165 43.165 45.070 -1.905 RESID 392 (G): H 8.098 8.098 8.880 -0.782 RESID 393 (S): N 111.682 111.682 113.658 -1.976 RESID 393 (S): HA 5.218 5.218 5.530 -0.312 RESID 393 (S): CA 53.762 53.762 56.628 -2.866 RESID 393 (S): CB 64.965 64.965 66.145 -1.180 RESID 393 (S): H 7.053 7.053 7.658 -0.605 RESID 394 (G): N 110.075 110.075 107.145 2.930 RESID 394 (G): CA 42.752 42.752 45.733 -2.981 RESID 394 (G): H 8.951 8.951 7.925 1.026 RESID 395 (R): N 120.028 120.028 116.755 3.273 RESID 395 (R): HA 5.496 5.496 5.240 0.256 RESID 395 (R): CA 51.392 51.392 54.835 -3.443 RESID 395 (R): CB 31.181 31.181 34.619 -3.438 RESID 395 (R): H 9.049 9.049 8.267 0.782 RESID 396 (V): N 119.901 119.901 118.861 1.040 RESID 396 (V): HA 5.513 5.513 4.296 1.217 RESID 396 (V): CA 58.482 58.482 59.895 -1.413 RESID 396 (V): CB 32.700 32.700 35.972 -3.272 RESID 396 (V): H 8.331 8.331 8.346 -0.015 RESID 397 (T): N 124.626 124.626 124.730 -0.104 RESID 397 (T): CB 67.965 67.965 69.904 -1.939 RESID 397 (T): H 8.740 8.740 8.574 0.166 RESID 398 (F): N 126.000 126.000 124.197 1.803 RESID 398 (F): HA 5.518 5.518 4.755 0.763 RESID 398 (F): CA 53.898 53.898 57.279 -3.381 RESID 398 (F): CB 40.472 40.472 41.784 -1.312 RESID 398 (F): H 8.710 8.710 7.934 0.776 RESID 399 (N): N 116.947 116.947 118.214 -1.267 RESID 399 (N): CB 35.503 35.503 40.220 -4.717 RESID 399 (N): H 9.754 9.754 8.887 0.867 RESID 400 (N): N 112.569 112.569 118.780 -6.211 RESID 400 (N): HA 4.885 4.885 4.858 0.027 RESID 400 (N): CA 49.692 49.692 52.463 -2.771 RESID 400 (N): H 7.368 7.368 7.954 -0.586 RESID 401 (Q): N 123.400 123.400 121.614 1.786 RESID 401 (Q): H 9.082 9.082 8.722 0.360 RESID 402 (R): N 121.621 121.621 119.225 2.396 RESID 402 (R): HA 3.858 3.858 3.876 -0.018 RESID 402 (R): CA 57.262 57.262 58.574 -1.312 RESID 402 (R): CB 26.200 26.200 29.488 -3.288 RESID 402 (R): H 8.166 8.166 8.368 -0.202 RESID 403 (S): N 118.874 118.874 113.433 5.441 RESID 403 (S): HA 3.747 3.747 3.360 0.387 RESID 403 (S): CA 59.848 59.848 59.677 0.171 RESID 403 (S): H 8.757 8.757 7.258 1.499 RESID 404 (Y): N 118.993 118.993 121.782 -2.789 RESID 404 (Y): HA 3.000 3.000 4.245 -1.245 RESID 404 (Y): CA 57.800 57.800 59.979 -2.179 RESID 404 (Y): H 6.176 6.176 7.332 -1.156 RESID 405 (L): N 118.789 118.789 117.603 1.186 RESID 405 (L): HA 3.465 3.465 4.258 -0.793 RESID 405 (L): CA 54.157 54.157 57.093 -2.936 RESID 405 (L): CB 38.543 38.543 40.739 -2.196 RESID 405 (L): H 8.307 8.307 7.509 0.798 RESID 406 (K): N 121.409 121.409 120.105 1.304 RESID 406 (K): HA 3.671 3.671 4.067 -0.396 RESID 406 (K): CA 56.362 56.362 58.386 -2.024 RESID 406 (K): CB 29.700 29.700 32.019 -2.319 RESID 406 (K): H 7.951 7.951 7.393 0.558 RESID 407 (A): N 124.066 124.066 120.639 3.427 RESID 407 (A): HA 2.378 2.378 4.349 -1.971 RESID 407 (A): CA 51.505 51.505 54.701 -3.196 RESID 407 (A): CB 15.504 15.504 18.666 -3.162 RESID 407 (A): H 6.959 6.959 7.367 -0.408 RESID 408 (V): N 114.077 114.077 115.198 -1.121 RESID 408 (V): HA 3.093 3.093 4.132 -1.039 RESID 408 (V): CA 62.520 62.520 64.654 -2.134 RESID 408 (V): CB 28.750 28.750 32.087 -3.337 RESID 408 (V): H 7.469 7.469 7.540 -0.071 RESID 409 (S): N 114.801 114.801 116.191 -1.390 RESID 409 (S): HA 4.015 4.015 4.413 -0.398 RESID 409 (S): CA 57.888 57.888 59.315 -1.427 RESID 409 (S): CB 60.140 60.140 63.633 -3.494 RESID 409 (S): H 7.740 7.740 8.037 -0.297 RESID 410 (A): N 124.466 124.466 124.165 0.301 RESID 410 (A): HA 4.075 4.075 4.334 -0.259 RESID 410 (A): CA 51.996 51.996 52.439 -0.443 RESID 410 (A): CB 16.000 16.000 19.401 -3.401 RESID 410 (A): H 7.468 7.468 7.502 -0.034 RESID 411 (A): N 114.674 114.674 118.807 -4.133 RESID 411 (A): HA 3.936 3.936 3.989 -0.053 RESID 411 (A): CA 54.552 54.552 53.919 0.633 RESID 411 (A): CB 15.857 15.857 18.356 -2.499 RESID 411 (A): H 7.193 7.193 8.015 -0.822 RESID 412 (F): N 119.450 119.450 114.292 5.158 RESID 412 (F): HA 5.405 5.405 5.409 -0.004 RESID 412 (F): CA 53.754 53.754 57.396 -3.642 RESID 412 (F): CB 40.405 40.405 43.474 -3.069 RESID 412 (F): H 9.011 9.011 7.290 1.721 RESID 413 (V): N 117.908 117.908 114.600 3.308 RESID 413 (V): CB 33.273 33.273 35.579 -2.306 RESID 413 (V): H 8.389 8.389 8.592 -0.203 RESID 414 (E): N 128.444 128.444 121.362 7.082 RESID 414 (E): HA 5.231 5.231 4.914 0.317 RESID 414 (E): CA 52.975 52.975 55.248 -2.273 RESID 414 (E): CB 28.698 28.698 31.186 -2.488 RESID 414 (E): H 9.022 9.022 8.113 0.909 RESID 415 (I): N 129.990 129.990 127.753 2.237 RESID 415 (I): CB 36.922 36.922 36.647 0.276 RESID 415 (I): H 9.098 9.098 9.185 -0.087 RESID 416 (K): N 128.953 128.953 129.545 -0.592 RESID 416 (K): HA 4.925 4.925 4.992 -0.067 RESID 416 (K): CA 52.800 52.800 55.471 -2.671 RESID 416 (K): CB 31.000 31.000 34.196 -3.196 RESID 416 (K): H 9.154 9.154 8.408 0.746 RESID 417 (T): N 114.926 114.926 117.156 -2.230 RESID 417 (T): HA 4.864 4.864 4.819 0.045 RESID 417 (T): CA 55.919 55.919 60.125 -4.206 RESID 417 (T): CB 69.375 69.375 71.418 -2.043 RESID 417 (T): H 8.095 8.095 9.062 -0.967 RESID 418 (T): N 112.719 112.719 113.802 -1.083 RESID 418 (T): HA 3.835 3.835 4.296 -0.461 RESID 418 (T): CA 61.900 61.900 64.912 -3.013 RESID 418 (T): CB 65.720 65.720 68.936 -3.216 RESID 418 (T): H 8.451 8.451 8.469 -0.018 RESID 419 (K): N 117.185 117.185 121.067 -3.882 RESID 419 (K): HA 4.314 4.314 4.437 -0.123 RESID 419 (K): CA 53.000 53.000 56.825 -3.825 RESID 419 (K): CB 31.400 31.400 34.740 -3.340 RESID 419 (K): H 7.401 7.401 7.601 -0.200 RESID 420 (F): N 114.770 114.770 116.380 -1.610 RESID 420 (F): HA 4.816 4.816 4.677 0.139 RESID 420 (F): CA 54.297 54.297 58.065 -3.768 RESID 420 (F): CB 37.500 37.500 42.845 -5.345 RESID 420 (F): H 6.878 6.878 7.971 -1.093 RESID 421 (T): N 116.972 116.972 123.307 -6.335 RESID 421 (T): HA 5.462 5.462 5.044 0.418 RESID 421 (T): CA 57.964 57.964 61.215 -3.252 RESID 421 (T): CB 68.120 68.120 69.177 -1.058 RESID 421 (T): H 8.395 8.395 7.975 0.420 RESID 422 (K): N 127.047 127.047 124.320 2.727 RESID 422 (K): CB 34.363 34.363 36.793 -2.430 RESID 422 (K): H 9.248 9.248 8.462 0.786 RESID 423 (K): N 128.818 128.818 119.020 9.798 RESID 423 (K): HA 5.198 5.198 5.501 -0.303 RESID 423 (K): CA 52.759 52.759 54.964 -2.204 RESID 423 (K): CB 30.178 30.178 36.699 -6.521 RESID 423 (K): H 8.696 8.696 8.521 0.175 RESID 424 (V): N 121.380 121.380 115.166 6.214 RESID 424 (V): HA 5.047 5.047 4.622 0.425 RESID 424 (V): CA 56.500 56.500 60.747 -4.247 RESID 424 (V): CB 29.705 29.705 35.194 -5.489 RESID 424 (V): H 8.953 8.953 8.273 0.680 RESID 425 (Q): N 123.533 123.533 123.223 0.310 RESID 425 (Q): HA 4.790 4.790 4.228 0.562 RESID 425 (Q): CA 51.805 51.805 53.145 -1.340 RESID 425 (Q): CB 28.900 28.900 32.376 -3.476 RESID 425 (Q): H 7.855 7.855 7.949 -0.094 RESID 426 (I): N 125.572 125.572 123.615 1.957 RESID 426 (I): CB 36.957 36.957 41.123 -4.166 RESID 426 (I): H 8.423 8.423 8.171 0.252 RESID 427 (D): N 127.304 127.304 125.912 1.392 RESID 427 (D): HA 5.323 5.323 5.258 0.065 RESID 427 (D): CA 48.890 48.890 51.968 -3.078 RESID 427 (D): CB 41.791 41.791 44.182 -2.391 RESID 427 (D): H 8.972 8.972 9.035 -0.063 N HA C CA CB H RESID 220 (W): 3.879 ----- ----- ----- -0.809 -0.181 RESID 221 (S): 6.609 1.007 ----- -6.741 -0.458 -0.990 RESID 222 (G): 2.303 ----- ----- -2.504 ----- -0.471 RESID 223 (Q): 3.626 0.430 ----- -5.647 1.139 -0.027 RESID 224 (L): 12.030 -0.272 ----- -3.114 -4.559 0.987 RESID 225 (P): ----- -0.346 ----- -1.934 -0.040 ----- RESID 226 (P): ----- -0.210 ----- -3.449 -3.773 ----- RESID 227 (R): 2.635 -0.316 ----- -2.491 -5.629 -0.012 RESID 228 (N): 4.777 ----- ----- ----- -1.419 -0.257 RESID 229 (Y): 5.482 ----- ----- ----- -2.107 1.102 RESID 230 (K): 4.727 ----- ----- ----- ----- 0.089 RESID 231 (N): ----- ----- ----- ----- -2.555 ----- RESID 232 (P): ----- -0.390 ----- -3.000 ----- ----- RESID 233 (I): 0.242 0.008 ----- -2.492 -5.589 -0.329 RESID 234 (Y): 4.374 -0.077 ----- -1.160 -3.158 0.809 RESID 235 (S): -3.655 ----- ----- ----- ----- -0.001 RESID 236 (C): 6.239 -0.727 ----- 2.498 -5.962 1.578 RESID 237 (K): 1.631 -0.046 ----- -5.654 ----- 0.016 RESID 238 (V): 7.224 0.633 ----- ----- -1.911 0.362 RESID 239 (F): 3.258 ----- ----- ----- ----- -0.726 RESID 240 (L): 3.769 -0.351 ----- -4.645 -4.537 -0.398 RESID 241 (G): -3.068 ----- ----- -4.863 ----- 0.619 RESID 242 (G): 7.645 ----- ----- -2.164 ----- 0.024 RESID 243 (V): -4.281 0.197 ----- -2.989 -3.136 0.228 RESID 244 (P): ----- -0.573 ----- -3.884 ----- ----- RESID 245 (W): 4.436 -0.530 ----- -1.065 -4.191 0.725 RESID 246 (D): -3.860 -0.140 ----- -5.521 -4.744 -0.233 RESID 247 (I): 3.659 -0.417 ----- -4.837 -2.852 -1.317 RESID 248 (T): -2.414 ----- ----- ----- ----- -0.577 RESID 249 (E): -3.163 -0.037 ----- -0.893 -1.917 0.234 RESID 250 (A): -1.928 -0.186 ----- -2.584 -3.119 0.209 RESID 251 (G): -0.592 ----- ----- -3.016 ----- 0.046 RESID 252 (L): 2.962 -0.249 ----- -2.338 -1.743 0.544 RESID 253 (V): 2.670 0.127 ----- -0.889 -3.098 1.258 RESID 254 (N): 0.365 -0.393 ----- -1.909 -2.719 0.064 RESID 255 (T): -1.668 -0.622 ----- -1.568 -4.043 0.115 RESID 256 (F): -3.680 ----- ----- ----- -2.269 0.362 RESID 257 (R): 1.083 0.128 ----- ----- -5.509 0.488 RESID 258 (V): -4.129 -0.126 ----- -4.862 -3.584 -1.497 RESID 259 (F): -0.190 -0.136 ----- ----- -3.196 -0.440 RESID 260 (G): 1.125 ----- ----- -4.472 ----- -0.420 RESID 261 (S): -0.276 -0.272 ----- -1.090 -3.464 -0.052 RESID 262 (L): 7.056 ----- ----- ----- -2.647 0.794 RESID 263 (S): 0.451 -0.238 ----- -3.452 -3.256 0.124 RESID 264 (V): -0.478 0.165 ----- ----- -3.120 0.110 RESID 265 (E): -3.617 -0.496 ----- -4.316 -2.438 0.391 RESID 268 (G): 3.832 ----- ----- ----- ----- 0.333 RESID 269 (K): 6.635 -0.092 ----- -0.345 ----- -0.111 RESID 270 (D): -3.550 -0.098 ----- -4.119 -3.708 0.374 RESID 271 (G): -1.193 ----- ----- -1.211 ----- -0.423 RESID 272 (K): 4.683 -0.302 ----- -2.255 -1.823 0.110 RESID 273 (H): 0.029 0.207 ----- -2.535 -4.015 0.904 RESID 274 (P): ----- ----- ----- ----- -3.190 ----- RESID 275 (R): -0.472 -0.098 ----- ----- -2.321 0.485 RESID 276 (C): -5.987 ----- ----- ----- -1.822 -1.042 RESID 277 (P): ----- -0.754 ----- -1.333 ----- ----- RESID 279 (K): -1.624 ----- ----- ----- -3.159 -0.030 RESID 280 (G): -2.087 ----- ----- ----- ----- -1.052 RESID 281 (Y): -0.623 0.345 ----- -3.648 -1.814 -0.336 RESID 282 (V): -1.067 ----- ----- ----- -2.924 -0.558 RESID 283 (Y): 2.824 ----- ----- ----- -2.588 1.504 RESID 284 (L): -0.026 ----- ----- ----- -7.163 -0.506 RESID 285 (V): 9.153 -0.472 ----- -2.249 -5.857 0.566 RESID 286 (F): 10.165 ----- ----- ----- -6.287 0.429 RESID 287 (E): -1.063 -0.437 ----- -0.021 -1.968 -1.286 RESID 288 (L): 0.768 0.870 ----- ----- 1.789 -0.108 RESID 289 (E): 10.012 -0.657 ----- -0.457 -5.080 0.108 RESID 290 (K): -2.557 -0.201 ----- -3.939 -3.896 0.630 RESID 291 (S): 2.031 0.129 ----- -2.114 -2.647 -0.863 RESID 292 (V): 0.518 -0.640 ----- -2.144 -2.801 -0.724 RESID 293 (R): -1.996 -0.805 ----- -2.293 -3.055 -0.935 RESID 294 (S): -0.277 -0.112 ----- -2.659 -3.210 0.415 RESID 295 (L): 4.665 -1.287 ----- -3.005 -4.535 -0.019 RESID 296 (L): 6.769 -0.785 ----- 0.366 -3.975 0.735 RESID 297 (Q): 0.801 -0.430 ----- -0.924 -4.282 -0.180 RESID 298 (A): -0.850 0.084 ----- -4.158 -2.566 -0.454 RESID 299 (C): -0.012 0.028 ----- ----- ----- -0.408 RESID 300 (S): 2.576 ----- ----- ----- -3.508 1.091 RESID 301 (H): -0.418 0.098 ----- -2.780 -4.655 -0.235 RESID 302 (D): 4.440 0.048 ----- -3.827 -5.841 1.226 RESID 303 (P): ----- -0.123 ----- -2.096 -2.389 ----- RESID 304 (L): 7.168 -0.134 ----- -2.963 -2.043 0.502 RESID 305 (S): 1.855 ----- ----- ----- -1.936 -0.650 RESID 306 (P): ----- -0.158 ----- -3.367 -3.311 ----- RESID 307 (D): 1.894 -0.222 ----- -1.894 -4.017 -0.105 RESID 308 (G): 1.630 ----- ----- -1.794 ----- 0.150 RESID 309 (L): -0.283 -0.328 ----- -1.555 -2.510 0.011 RESID 310 (S): -4.431 0.095 ----- -4.681 -2.747 -0.556 RESID 311 (E): 3.363 ----- ----- ----- -2.995 0.528 RESID 312 (Y): 1.039 0.458 ----- -3.111 -1.941 0.320 RESID 313 (Y): -1.548 -0.623 ----- -1.391 ----- -0.291 RESID 314 (F): 4.855 0.533 ----- -1.804 ----- 0.706 RESID 315 (K): 2.836 0.451 ----- -1.494 -3.000 -0.708 RESID 316 (M): 3.123 ----- ----- ----- -0.233 0.271 RESID 317 (S): 2.313 0.071 ----- -3.760 -0.598 0.257 RESID 318 (S): 1.644 ----- ----- ----- ----- 0.212 RESID 320 (R): 1.717 -0.281 ----- -3.045 -5.556 0.462 RESID 321 (M): -0.662 ----- ----- ----- -4.616 -0.801 RESID 322 (R): 3.388 ----- ----- ----- ----- -0.451 RESID 323 (C): 4.777 -0.456 ----- -2.394 -5.294 0.554 RESID 324 (K): 2.178 -0.076 ----- -4.391 -1.733 0.122 RESID 325 (E): 6.359 ----- ----- ----- -1.150 0.180 RESID 326 (V): 2.436 0.393 ----- ----- -3.412 0.417 RESID 327 (Q): 1.601 ----- ----- ----- -3.998 0.628 RESID 328 (V): 7.380 ----- ----- ----- -6.487 -0.095 RESID 329 (I): 7.307 0.204 ----- ----- -4.074 1.248 RESID 330 (P): ----- 0.525 ----- -2.258 ----- ----- RESID 331 (W): -2.350 ----- ----- ----- 0.072 2.093 RESID 332 (V): 2.849 0.510 ----- -3.418 -4.251 -0.271 RESID 333 (L): -2.912 -0.121 ----- -2.357 -4.434 -0.548 RESID 334 (A): 2.361 0.077 ----- -2.254 -2.111 -0.419 RESID 335 (D): -0.470 0.177 ----- -2.552 ----- -0.215 RESID 336 (S): 0.171 ----- ----- ----- -3.454 0.070 RESID 337 (N): 1.130 0.487 ----- -2.703 -0.411 -0.168 RESID 338 (F): 3.380 ----- ----- ----- -4.273 0.718 RESID 339 (V): 7.656 -0.461 ----- -1.487 -4.716 0.203 RESID 340 (R): 3.349 -0.737 ----- -0.353 -1.819 -0.440 RESID 341 (S): -1.831 -0.112 ----- -3.304 -3.591 -0.193 RESID 342 (P): ----- -0.288 ----- -2.753 -2.818 ----- RESID 343 (S): -1.024 -0.531 ----- -1.419 -7.671 0.445 RESID 344 (Q): ----- -0.702 ----- -1.229 ----- ----- RESID 345 (R): -1.684 -0.472 ----- -2.986 -4.224 -0.473 RESID 346 (L): 5.380 -0.409 ----- -2.323 -6.327 0.147 RESID 347 (D): 4.943 -1.092 ----- -3.297 -3.493 -0.830 RESID 348 (P): ----- -0.462 ----- -1.247 ----- ----- RESID 349 (S): 0.421 -0.463 ----- -1.027 ----- 0.133 RESID 350 (R): -1.818 -1.031 ----- -3.902 -3.703 -0.386 RESID 351 (T): 6.068 -0.775 ----- -0.441 -4.634 -0.493 RESID 352 (V): 2.720 0.453 ----- -5.163 -4.574 1.025 RESID 353 (F): -1.233 -0.109 ----- -4.430 -2.314 0.751 RESID 354 (V): 1.677 ----- ----- ----- -6.043 0.168 RESID 355 (G): 3.208 ----- ----- -5.074 ----- 1.110 RESID 356 (A): -1.585 -0.247 ----- -3.949 -3.962 0.023 RESID 357 (L): 0.856 -1.331 ----- -1.330 -3.181 0.470 RESID 359 (G): 9.275 ----- ----- -1.165 ----- -0.373 RESID 360 (M): 2.749 ----- ----- ----- -4.972 2.083 RESID 361 (L): -2.882 ----- ----- ----- -1.887 -1.210 RESID 362 (N): 0.419 ----- ----- ----- -2.850 -0.358 RESID 363 (A): 1.861 ----- ----- ----- -4.244 -0.020 RESID 364 (E): 1.004 -0.733 ----- -2.074 -3.967 0.275 RESID 365 (A): -1.667 -0.598 ----- -2.345 -2.045 -0.022 RESID 366 (L): -1.899 -0.368 ----- -2.908 -2.456 -0.002 RESID 367 (A): -3.243 -0.363 ----- -2.776 -2.451 0.278 RESID 368 (A): -0.802 -0.304 ----- -2.733 -3.572 -0.088 RESID 369 (I): 0.546 -1.015 ----- -3.470 -2.559 0.491 RESID 370 (L): -2.672 0.398 ----- -0.747 ----- -0.818 RESID 371 (N): 6.361 -0.408 ----- -0.033 ----- 0.502 RESID 372 (D): 4.338 -0.421 ----- -1.131 -4.389 0.798 RESID 373 (L): -4.058 -0.538 ----- -1.842 -3.758 -0.287 RESID 374 (F): 0.068 -0.323 ----- -3.021 ----- 0.709 RESID 375 (G): 7.005 ----- ----- -4.015 ----- -0.118 RESID 376 (G): -8.763 ----- ----- -1.529 ----- 0.007 RESID 377 (V): 3.433 -1.145 ----- 1.345 -6.180 0.033 RESID 378 (V): 2.115 -0.228 ----- -3.651 -5.136 0.473 RESID 379 (Y): 3.373 0.389 ----- -3.216 -1.189 -0.375 RESID 380 (A): 2.676 0.100 ----- -3.010 -0.605 0.066 RESID 381 (G): -0.928 ----- ----- -3.672 ----- 0.476 RESID 382 (I): ----- -0.382 ----- -2.884 -2.899 ----- RESID 383 (D): 1.516 -0.582 ----- 1.188 -4.928 0.081 RESID 384 (T): -5.999 0.321 ----- -4.225 -0.227 0.300 RESID 385 (D): 2.254 ----- ----- ----- -4.898 0.225 RESID 386 (K): ----- ----- ----- ----- -2.576 ----- RESID 387 (H): 1.669 -0.036 ----- -3.408 ----- -0.396 RESID 388 (K): -0.224 ----- ----- ----- -7.172 1.291 RESID 389 (Y): 2.007 ----- ----- ----- 3.071 -0.511 RESID 390 (P): ----- ----- ----- ----- -2.705 ----- RESID 391 (I): -5.022 0.165 ----- -2.220 ----- -1.447 RESID 392 (G): 6.440 ----- ----- -1.905 ----- -0.782 RESID 393 (S): -1.976 -0.312 ----- -2.866 -1.180 -0.605 RESID 394 (G): 2.930 ----- ----- -2.981 ----- 1.026 RESID 395 (R): 3.273 0.256 ----- -3.443 -3.438 0.782 RESID 396 (V): 1.040 1.217 ----- -1.413 -3.272 -0.015 RESID 397 (T): -0.104 ----- ----- ----- -1.939 0.166 RESID 398 (F): 1.803 0.763 ----- -3.381 -1.312 0.776 RESID 399 (N): -1.267 ----- ----- ----- -4.717 0.867 RESID 400 (N): -6.211 0.027 ----- -2.771 ----- -0.586 RESID 401 (Q): 1.786 ----- ----- ----- ----- 0.360 RESID 402 (R): 2.396 -0.018 ----- -1.312 -3.288 -0.202 RESID 403 (S): 5.441 0.387 ----- 0.171 ----- 1.499 RESID 404 (Y): -2.789 -1.245 ----- -2.179 ----- -1.156 RESID 405 (L): 1.186 -0.793 ----- -2.936 -2.196 0.798 RESID 406 (K): 1.304 -0.396 ----- -2.024 -2.319 0.558 RESID 407 (A): 3.427 -1.971 ----- -3.196 -3.162 -0.408 RESID 408 (V): -1.121 -1.039 ----- -2.134 -3.337 -0.071 RESID 409 (S): -1.390 -0.398 ----- -1.427 -3.494 -0.297 RESID 410 (A): 0.301 -0.259 ----- -0.443 -3.401 -0.034 RESID 411 (A): -4.133 -0.053 ----- 0.633 -2.499 -0.822 RESID 412 (F): 5.158 -0.004 ----- -3.642 -3.069 1.721 RESID 413 (V): 3.308 ----- ----- ----- -2.306 -0.203 RESID 414 (E): 7.082 0.317 ----- -2.273 -2.488 0.909 RESID 415 (I): 2.237 ----- ----- ----- 0.276 -0.087 RESID 416 (K): -0.592 -0.067 ----- -2.671 -3.196 0.746 RESID 417 (T): -2.230 0.045 ----- -4.206 -2.043 -0.967 RESID 418 (T): -1.083 -0.461 ----- -3.013 -3.216 -0.018 RESID 419 (K): -3.882 -0.123 ----- -3.825 -3.340 -0.200 RESID 420 (F): -1.610 0.139 ----- -3.768 -5.345 -1.093 RESID 421 (T): -6.335 0.418 ----- -3.252 -1.058 0.420 RESID 422 (K): 2.727 ----- ----- ----- -2.430 0.786 RESID 423 (K): 9.798 -0.303 ----- -2.204 -6.521 0.175 RESID 424 (V): 6.214 0.425 ----- -4.247 -5.489 0.680 RESID 425 (Q): 0.310 0.562 ----- -1.340 -3.476 -0.094 RESID 426 (I): 1.957 ----- ----- ----- -4.166 0.252 RESID 427 (D): 1.392 0.065 ----- -3.078 -2.391 -0.063 DATA CS_STAT_INFO N RMS: 3.859 ppm Count: 188 Average Difference: -1.386 +/- 3.611 ppm DATA CS_STAT_INFO HA RMS: 0.505 ppm Count: 169 Average Difference: 0.189 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.945 ppm Count: 146 Average Difference: 2.553 +/- 1.474 ppm DATA CS_STAT_INFO CB RMS: 3.622 ppm Count: 160 Average Difference: 3.202 +/- 1.699 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 188 Average Difference: -0.082 +/- 0.648 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 117.344 1.520 RESID 219 (T): HA 5.281 5.281 4.427 0.854 RESID 219 (T): CA 58.257 58.257 62.752 -4.495 RESID 219 (T): CB 68.621 68.621 67.767 0.854 RESID 219 (T): H 8.401 8.401 8.384 0.017 RESID 220 (W): N 127.537 127.537 121.755 5.782 RESID 220 (W): CB 30.305 30.305 29.367 0.938 RESID 220 (W): H 9.110 9.110 8.691 0.419 RESID 221 (S): N 122.817 122.817 113.135 9.682 RESID 221 (S): HA 4.918 4.918 3.694 1.224 RESID 221 (S): CA 52.565 52.565 58.777 -6.212 RESID 221 (S): CB 61.639 61.639 61.913 -0.274 RESID 221 (S): H 7.608 7.608 8.361 -0.753 RESID 222 (G): N 110.307 110.307 106.787 3.520 RESID 222 (G): CA 42.022 42.022 44.478 -2.456 RESID 222 (G): H 5.867 5.867 6.497 -0.630 RESID 223 (Q): N 120.227 120.227 115.311 4.916 RESID 223 (Q): HA 4.436 4.436 3.647 0.789 RESID 223 (Q): CA 51.100 51.100 55.504 -4.404 RESID 223 (Q): CB 27.570 27.570 26.281 1.289 RESID 223 (Q): H 8.123 8.123 7.306 0.817 RESID 224 (L): N 125.745 125.745 119.041 6.704 RESID 224 (L): HA 4.467 4.467 4.327 0.140 RESID 224 (L): CA 50.060 50.060 52.926 -2.866 RESID 224 (L): CB 36.893 36.893 40.484 -3.591 RESID 224 (L): H 8.683 8.683 7.943 0.740 RESID 225 (P): HA 4.277 4.277 4.660 -0.383 RESID 225 (P): CA 59.348 59.348 61.198 -1.850 RESID 225 (P): CB 31.332 31.332 31.442 -0.109 RESID 226 (P): HA 4.212 4.212 4.367 -0.155 RESID 226 (P): CA 59.552 59.552 63.556 -4.004 RESID 226 (P): CB 28.575 28.575 32.324 -3.749 RESID 227 (R): N 122.257 122.257 116.492 5.765 RESID 227 (R): HA 4.026 4.026 3.750 0.276 RESID 227 (R): CA 51.800 51.800 54.197 -2.397 RESID 227 (R): CB 27.425 27.425 29.144 -1.719 RESID 227 (R): H 8.242 8.242 7.720 0.522 RESID 228 (N): N 122.350 122.350 118.974 3.376 RESID 228 (N): CB 36.230 36.230 39.236 -3.006 RESID 228 (N): H 8.118 8.118 7.862 0.256 RESID 229 (Y): N 121.595 121.595 117.621 3.974 RESID 229 (Y): CB 36.457 36.457 38.372 -1.915 RESID 229 (Y): H 7.980 7.980 7.217 0.763 RESID 230 (K): N 124.331 124.331 121.446 2.885 RESID 230 (K): H 8.493 8.493 8.511 -0.018 RESID 231 (N): CB 35.391 35.391 38.274 -2.883 RESID 232 (P): HA 3.959 3.959 4.010 -0.051 RESID 232 (P): CA 60.032 60.032 63.739 -3.707 RESID 233 (I): N 121.736 121.736 119.284 2.452 RESID 233 (I): HA 3.975 3.975 3.889 0.086 RESID 233 (I): CA 56.870 56.870 58.780 -1.910 RESID 233 (I): CB 36.395 36.395 41.428 -5.033 RESID 233 (I): H 7.109 7.109 7.548 -0.439 RESID 234 (Y): N 127.901 127.901 121.243 6.658 RESID 234 (Y): HA 5.062 5.062 5.545 -0.483 RESID 234 (Y): CA 55.705 55.705 56.471 -0.766 RESID 234 (Y): CB 37.805 37.805 41.957 -4.152 RESID 234 (Y): H 9.341 9.341 8.347 0.994 RESID 235 (S): N 111.601 111.601 115.688 -4.087 RESID 235 (S): H 8.721 8.721 8.737 -0.016 RESID 236 (C): N 124.914 124.914 119.270 5.644 RESID 236 (C): HA 4.154 4.154 4.761 -0.607 RESID 236 (C): CA 59.700 59.700 57.540 2.160 RESID 236 (C): CB 24.610 24.610 29.973 -5.363 RESID 236 (C): H 8.971 8.971 7.625 1.346 RESID 237 (K): N 122.800 122.800 120.857 1.943 RESID 237 (K): HA 4.304 4.304 4.274 0.030 RESID 237 (K): CA 51.609 51.609 56.884 -5.275 RESID 237 (K): H 8.362 8.362 8.521 -0.159 RESID 238 (V): N 121.559 121.559 112.103 9.456 RESID 238 (V): HA 5.234 5.234 4.389 0.845 RESID 238 (V): CB 33.107 33.107 35.224 -2.117 RESID 238 (V): H 8.880 8.880 7.614 1.266 RESID 239 (F): N 127.003 127.003 121.976 5.027 RESID 239 (F): H 7.406 7.406 8.620 -1.214 RESID 240 (L): N 128.555 128.555 123.070 5.485 RESID 240 (L): HA 5.143 5.143 5.298 -0.155 RESID 240 (L): CA 49.556 49.556 53.850 -4.294 RESID 240 (L): CB 41.336 41.336 45.867 -4.531 RESID 240 (L): H 8.131 8.131 8.035 0.096 RESID 241 (G): N 108.779 108.779 110.000 -1.221 RESID 241 (G): CA 41.260 41.260 45.550 -4.290 RESID 241 (G): H 9.078 9.078 8.055 1.023 RESID 242 (G): N 112.950 112.950 105.264 7.686 RESID 242 (G): CA 43.174 43.174 45.888 -2.714 RESID 242 (G): H 8.119 8.119 7.806 0.313 RESID 243 (V): N 114.959 114.959 117.982 -3.023 RESID 243 (V): HA 3.950 3.950 4.456 -0.506 RESID 243 (V): CA 56.800 56.800 58.250 -1.450 RESID 243 (V): CB 28.034 28.034 32.614 -4.580 RESID 243 (V): H 7.480 7.480 7.234 0.246 RESID 244 (P): HA 3.801 3.801 4.576 -0.775 RESID 244 (P): CA 60.448 60.448 64.008 -3.560 RESID 245 (W): N 122.449 122.449 117.803 4.646 RESID 245 (W): HA 4.232 4.232 4.726 -0.494 RESID 245 (W): CA 55.336 55.336 55.987 -0.651 RESID 245 (W): CB 25.386 25.386 29.338 -3.952 RESID 245 (W): H 7.847 7.847 7.510 0.337 RESID 246 (D): N 116.494 116.494 121.669 -5.175 RESID 246 (D): HA 4.313 4.313 4.466 -0.153 RESID 246 (D): CA 49.500 49.500 54.260 -4.760 RESID 246 (D): CB 35.471 35.471 40.447 -4.976 RESID 246 (D): H 7.953 7.953 7.204 0.749 RESID 247 (I): N 122.767 122.767 118.570 4.197 RESID 247 (I): HA 4.058 4.058 4.115 -0.057 RESID 247 (I): CA 56.600 56.600 62.283 -5.683 RESID 247 (I): CB 36.332 36.332 37.535 -1.203 RESID 247 (I): H 7.077 7.077 8.080 -1.003 RESID 248 (T): N 112.724 112.724 115.521 -2.797 RESID 248 (T): H 7.198 7.198 7.250 -0.052 RESID 249 (E): N 122.618 122.618 126.418 -3.800 RESID 249 (E): HA 3.882 3.882 4.075 -0.193 RESID 249 (E): CA 58.000 58.000 59.327 -1.327 RESID 249 (E): CB 27.030 27.030 29.369 -2.339 RESID 249 (E): H 9.308 9.308 8.796 0.512 RESID 250 (A): N 120.000 120.000 120.575 -0.575 RESID 250 (A): HA 4.008 4.008 4.221 -0.213 RESID 250 (A): CA 52.000 52.000 54.083 -2.083 RESID 250 (A): CB 15.057 15.057 18.388 -3.331 RESID 250 (A): H 8.484 8.484 8.513 -0.029 RESID 251 (G): N 107.042 107.042 107.218 -0.176 RESID 251 (G): CA 44.257 44.257 46.990 -2.733 RESID 251 (G): H 7.841 7.841 7.507 0.334 RESID 252 (L): N 124.962 124.962 122.231 2.731 RESID 252 (L): HA 3.997 3.997 3.899 0.098 RESID 252 (L): CA 55.660 55.660 56.664 -1.004 RESID 252 (L): CB 39.869 39.869 41.484 -1.615 RESID 252 (L): H 8.097 8.097 7.580 0.517 RESID 253 (V): N 121.233 121.233 116.740 4.493 RESID 253 (V): HA 3.403 3.403 3.213 0.190 RESID 253 (V): CA 64.418 64.418 65.511 -1.093 RESID 253 (V): CB 28.637 28.637 31.242 -2.605 RESID 253 (V): H 8.739 8.739 7.364 1.375 RESID 254 (N): N 116.255 116.255 116.134 0.121 RESID 254 (N): HA 4.215 4.215 4.686 -0.471 RESID 254 (N): CA 53.200 53.200 54.598 -1.398 RESID 254 (N): CB 35.334 35.334 38.978 -3.644 RESID 254 (N): H 8.414 8.414 7.711 0.703 RESID 255 (T): N 115.375 115.375 115.015 0.360 RESID 255 (T): HA 3.776 3.776 4.246 -0.470 RESID 255 (T): CA 63.571 63.571 64.970 -1.399 RESID 255 (T): CB 66.152 66.152 69.600 -3.448 RESID 255 (T): H 7.546 7.546 7.655 -0.109 RESID 256 (F): N 115.027 115.027 116.671 -1.644 RESID 256 (F): CB 37.505 37.505 38.991 -1.486 RESID 256 (F): H 7.652 7.652 7.263 0.389 RESID 257 (R): N 121.388 121.388 120.626 0.762 RESID 257 (R): HA 4.641 4.641 4.661 -0.020 RESID 257 (R): CB 25.500 25.500 29.995 -4.495 RESID 257 (R): H 8.636 8.636 8.079 0.557 RESID 258 (V): N 116.444 116.444 120.893 -4.449 RESID 258 (V): HA 3.741 3.741 3.964 -0.223 RESID 258 (V): CA 60.412 60.412 64.663 -4.251 RESID 258 (V): CB 27.681 27.681 31.467 -3.786 RESID 258 (V): H 6.779 6.779 8.207 -1.428 RESID 259 (F): N 119.712 119.712 118.611 1.101 RESID 259 (F): HA 4.460 4.460 4.829 -0.369 RESID 259 (F): CB 35.648 35.648 38.876 -3.228 RESID 259 (F): H 7.583 7.583 8.527 -0.944 RESID 260 (G): N 110.209 110.209 107.787 2.422 RESID 260 (G): CA 41.405 41.405 44.992 -3.587 RESID 260 (G): H 7.589 7.589 7.593 -0.004 RESID 261 (S): N 113.085 113.085 117.429 -4.344 RESID 261 (S): HA 4.257 4.257 4.857 -0.600 RESID 261 (S): CA 57.130 57.130 58.096 -0.966 RESID 261 (S): CB 60.391 60.391 63.610 -3.219 RESID 261 (S): H 8.002 8.002 8.263 -0.261 RESID 262 (L): N 124.036 124.036 122.267 1.769 RESID 262 (L): CB 41.152 41.152 45.221 -4.069 RESID 262 (L): H 8.232 8.232 8.264 -0.032 RESID 263 (S): N 114.139 114.139 114.129 0.010 RESID 263 (S): HA 4.404 4.404 4.928 -0.524 RESID 263 (S): CA 54.057 54.057 57.714 -3.657 RESID 263 (S): CB 62.986 62.986 66.874 -3.888 RESID 263 (S): H 8.018 8.018 8.240 -0.222 RESID 264 (V): N 120.516 120.516 120.407 0.109 RESID 264 (V): HA 4.607 4.607 4.655 -0.048 RESID 264 (V): CB 31.290 31.290 35.138 -3.848 RESID 264 (V): H 8.483 8.483 8.418 0.065 RESID 265 (E): N 124.416 124.416 128.600 -4.184 RESID 265 (E): HA 4.359 4.359 4.879 -0.520 RESID 265 (E): CA 51.600 51.600 55.642 -4.042 RESID 265 (E): CB 31.000 31.000 33.516 -2.516 RESID 265 (E): H 8.766 8.766 8.477 0.289 RESID 268 (G): N 111.903 111.903 110.438 1.465 RESID 268 (G): H 8.817 8.817 8.613 0.204 RESID 269 (K): N 125.582 125.582 120.015 5.567 RESID 269 (K): HA 3.926 3.926 4.254 -0.328 RESID 269 (K): CA 55.757 55.757 57.219 -1.462 RESID 269 (K): H 7.822 7.822 8.275 -0.453 RESID 270 (D): N 116.649 116.649 119.405 -2.756 RESID 270 (D): HA 4.444 4.444 4.417 0.027 RESID 270 (D): CA 50.535 50.535 54.604 -4.069 RESID 270 (D): CB 37.500 37.500 40.322 -2.822 RESID 270 (D): H 8.057 8.057 8.106 -0.049 RESID 271 (G): N 109.457 109.457 110.916 -1.459 RESID 271 (G): CA 43.301 43.301 44.569 -1.268 RESID 271 (G): H 7.676 7.676 8.050 -0.374 RESID 272 (K): N 125.251 125.251 119.299 5.952 RESID 272 (K): HA 3.957 3.957 4.072 -0.115 RESID 272 (K): CA 54.500 54.500 57.148 -2.648 RESID 272 (K): CB 30.225 30.225 32.377 -2.152 RESID 272 (K): H 8.541 8.541 8.690 -0.149 RESID 273 (H): N 117.100 117.100 116.016 1.084 RESID 273 (H): HA 5.104 5.104 4.955 0.149 RESID 273 (H): CA 50.422 50.422 52.598 -2.176 RESID 273 (H): CB 27.157 27.157 31.826 -4.669 RESID 273 (H): H 8.300 8.300 7.476 0.824 RESID 274 (P): CB 29.097 29.097 32.332 -3.235 RESID 275 (R): N 119.291 119.291 121.306 -2.015 RESID 275 (R): HA 4.483 4.483 4.807 -0.324 RESID 275 (R): CB 28.772 28.772 32.283 -3.511 RESID 275 (R): H 8.462 8.462 8.132 0.330 RESID 276 (C): N 118.200 118.200 120.434 -2.234 RESID 276 (C): CB 26.419 26.419 27.937 -1.518 RESID 276 (C): H 7.761 7.761 8.004 -0.243 RESID 277 (P): HA 4.109 4.109 4.932 -0.823 RESID 277 (P): CA 60.725 60.725 62.017 -1.292 RESID 279 (K): N 118.721 118.721 117.111 1.610 RESID 279 (K): CB 30.831 30.831 31.891 -1.060 RESID 279 (K): H 7.631 7.631 7.761 -0.130 RESID 280 (G): N 107.027 107.027 108.985 -1.958 RESID 280 (G): H 7.666 7.666 7.730 -0.064 RESID 281 (Y): N 116.436 116.436 117.916 -1.480 RESID 281 (Y): HA 5.322 5.322 4.595 0.727 RESID 281 (Y): CA 52.118 52.118 57.556 -5.438 RESID 281 (Y): CB 38.957 38.957 41.866 -2.909 RESID 281 (Y): H 6.933 6.933 7.507 -0.574 RESID 282 (V): N 113.158 113.158 118.245 -5.087 RESID 282 (V): CB 32.278 32.278 36.219 -3.941 RESID 282 (V): H 8.070 8.070 7.948 0.122 RESID 283 (Y): N 117.748 117.748 119.059 -1.311 RESID 283 (Y): CB 38.000 38.000 41.276 -3.276 RESID 283 (Y): H 8.730 8.730 7.823 0.907 RESID 284 (L): N 120.239 120.239 121.088 -0.849 RESID 284 (L): CB 39.032 39.032 44.151 -5.119 RESID 284 (L): H 8.609 8.609 8.534 0.075 RESID 285 (V): N 122.272 122.272 115.111 7.161 RESID 285 (V): HA 3.995 3.995 4.078 -0.083 RESID 285 (V): CA 58.300 58.300 61.074 -2.774 RESID 285 (V): CB 28.109 28.109 32.488 -4.379 RESID 285 (V): H 8.476 8.476 7.906 0.570 RESID 286 (F): N 128.522 128.522 122.663 5.859 RESID 286 (F): CB 36.752 36.752 39.564 -2.812 RESID 286 (F): H 8.632 8.632 8.070 0.562 RESID 287 (E): N 120.283 120.283 121.692 -1.409 RESID 287 (E): HA 3.922 3.922 4.309 -0.387 RESID 287 (E): CA 56.105 56.105 56.187 -0.082 RESID 287 (E): CB 27.479 27.479 28.109 -0.630 RESID 287 (E): H 7.759 7.759 8.358 -0.599 RESID 288 (L): N 116.969 116.969 119.791 -2.822 RESID 288 (L): HA 4.698 4.698 4.346 0.352 RESID 288 (L): CB 42.332 42.332 41.517 0.815 RESID 288 (L): H 8.334 8.334 7.963 0.371 RESID 289 (E): N 126.093 126.093 117.211 8.882 RESID 289 (E): HA 3.700 3.700 4.443 -0.743 RESID 289 (E): CA 57.392 57.392 57.851 -0.459 RESID 289 (E): CB 25.459 25.459 32.157 -6.698 RESID 289 (E): H 8.531 8.531 7.975 0.556 RESID 290 (K): N 117.668 117.668 119.009 -1.341 RESID 290 (K): HA 3.767 3.767 4.249 -0.482 RESID 290 (K): CA 55.988 55.988 59.503 -3.515 RESID 290 (K): CB 28.619 28.619 32.248 -3.629 RESID 290 (K): H 8.156 8.156 8.373 -0.217 RESID 291 (S): N 116.698 116.698 116.570 0.128 RESID 291 (S): HA 3.907 3.907 4.408 -0.501 RESID 291 (S): CA 58.720 58.720 61.620 -2.900 RESID 291 (S): CB 60.000 60.000 62.541 -2.541 RESID 291 (S): H 7.469 7.469 7.595 -0.126 RESID 292 (V): N 121.069 121.069 121.980 -0.911 RESID 292 (V): HA 2.578 2.578 3.455 -0.877 RESID 292 (V): CA 63.360 63.360 66.402 -3.042 RESID 292 (V): CB 28.330 28.330 31.388 -3.058 RESID 292 (V): H 6.979 6.979 7.149 -0.170 RESID 293 (R): N 117.043 117.043 119.476 -2.433 RESID 293 (R): HA 3.327 3.327 4.044 -0.717 RESID 293 (R): CA 57.064 57.064 59.687 -2.623 RESID 293 (R): CB 26.557 26.557 29.767 -3.210 RESID 293 (R): H 6.697 6.697 7.754 -1.057 RESID 294 (S): N 115.787 115.787 115.775 0.012 RESID 294 (S): HA 4.024 4.024 4.236 -0.212 RESID 294 (S): CA 58.715 58.715 62.041 -3.326 RESID 294 (S): CB 59.891 59.891 63.227 -3.336 RESID 294 (S): H 7.754 7.754 7.932 -0.178 RESID 295 (L): N 125.452 125.452 121.806 3.646 RESID 295 (L): HA 2.587 2.587 3.847 -1.260 RESID 295 (L): CA 54.505 54.505 57.353 -2.848 RESID 295 (L): CB 37.195 37.195 41.597 -4.402 RESID 295 (L): H 7.498 7.498 7.361 0.137 RESID 296 (L): N 117.897 117.897 117.984 -0.087 RESID 296 (L): HA 3.615 3.615 3.818 -0.203 RESID 296 (L): CA 55.000 55.000 57.052 -2.052 RESID 296 (L): CB 36.579 36.579 41.243 -4.664 RESID 296 (L): H 7.912 7.912 7.774 0.138 RESID 297 (Q): N 117.700 117.700 114.092 3.608 RESID 297 (Q): HA 4.035 4.035 4.301 -0.266 RESID 297 (Q): CA 55.067 55.067 56.206 -1.139 RESID 297 (Q): CB 25.551 25.551 29.567 -4.016 RESID 297 (Q): H 7.425 7.425 7.294 0.131 RESID 298 (A): N 121.364 121.364 121.757 -0.393 RESID 298 (A): HA 4.517 4.517 4.388 0.129 RESID 298 (A): CA 49.605 49.605 52.714 -3.109 RESID 298 (A): CB 17.166 17.166 19.534 -2.368 RESID 298 (A): H 7.457 7.457 7.429 0.028 RESID 299 (C): N 117.683 117.683 117.643 0.040 RESID 299 (C): HA 4.891 4.891 4.537 0.354 RESID 299 (C): H 7.300 7.300 7.538 -0.238 RESID 300 (S): N 118.007 118.007 113.315 4.692 RESID 300 (S): CB 61.478 61.478 64.208 -2.730 RESID 300 (S): H 9.383 9.383 8.683 0.700 RESID 301 (H): N 120.843 120.843 119.840 1.003 RESID 301 (H): HA 4.989 4.989 4.864 0.125 RESID 301 (H): CA 52.766 52.766 55.662 -2.896 RESID 301 (H): CB 28.152 28.152 32.703 -4.551 RESID 301 (H): H 8.381 8.381 8.617 -0.236 RESID 302 (D): N 125.287 125.287 124.022 1.265 RESID 302 (D): HA 4.817 4.817 4.841 -0.024 RESID 302 (D): CA 48.413 48.413 52.052 -3.639 RESID 302 (D): CB 38.405 38.405 44.646 -6.241 RESID 302 (D): H 8.505 8.505 7.944 0.561 RESID 303 (P): HA 4.278 4.278 4.585 -0.307 RESID 303 (P): CA 60.652 60.652 63.156 -2.504 RESID 303 (P): CB 29.066 29.066 30.859 -1.793 RESID 304 (L): N 120.962 120.962 117.211 3.751 RESID 304 (L): HA 4.224 4.224 4.035 0.189 RESID 304 (L): CA 51.800 51.800 56.203 -4.403 RESID 304 (L): CB 38.729 38.729 41.191 -2.462 RESID 304 (L): H 8.142 8.142 7.168 0.974 RESID 305 (S): N 117.041 117.041 112.972 4.069 RESID 305 (S): CB 60.600 60.600 62.704 -2.104 RESID 305 (S): H 7.552 7.552 8.041 -0.489 RESID 306 (P): HA 4.289 4.289 4.503 -0.214 RESID 306 (P): CA 61.348 61.348 64.416 -3.068 RESID 306 (P): CB 28.936 28.936 32.293 -3.357 RESID 307 (D): N 117.212 117.212 116.321 0.891 RESID 307 (D): HA 4.448 4.448 4.604 -0.156 RESID 307 (D): CA 51.351 51.351 54.161 -2.810 RESID 307 (D): CB 38.105 38.105 41.845 -3.740 RESID 307 (D): H 7.952 7.952 7.941 0.011 RESID 308 (G): N 108.572 108.572 107.112 1.460 RESID 308 (G): CA 43.120 43.120 44.838 -1.718 RESID 308 (G): H 7.953 7.953 7.712 0.241 RESID 309 (L): N 121.447 121.447 121.587 -0.140 RESID 309 (L): HA 4.311 4.311 4.529 -0.218 RESID 309 (L): CA 51.650 51.650 55.149 -3.499 RESID 309 (L): CB 39.532 39.532 42.512 -2.980 RESID 309 (L): H 7.780 7.780 7.953 -0.173 RESID 310 (S): N 116.971 116.971 114.484 2.487 RESID 310 (S): HA 4.406 4.406 4.839 -0.433 RESID 310 (S): CA 55.048 55.048 57.791 -2.743 RESID 310 (S): CB 61.180 61.180 66.275 -5.095 RESID 310 (S): H 8.039 8.039 8.398 -0.359 RESID 311 (E): N 122.896 122.896 121.916 0.980 RESID 311 (E): CB 29.305 29.305 33.689 -4.384 RESID 311 (E): H 8.209 8.209 8.198 0.011 RESID 312 (Y): N 122.736 122.736 120.689 2.047 RESID 312 (Y): HA 5.114 5.114 4.945 0.169 RESID 312 (Y): CA 54.166 54.166 56.901 -2.735 RESID 312 (Y): CB 37.905 37.905 40.971 -3.066 RESID 312 (Y): H 8.540 8.540 8.369 0.171 RESID 313 (Y): N 118.915 118.915 119.224 -0.309 RESID 313 (Y): HA 5.110 5.110 5.791 -0.681 RESID 313 (Y): CA 54.492 54.492 56.597 -2.105 RESID 313 (Y): H 8.616 8.616 8.594 0.022 RESID 314 (F): N 125.367 125.367 120.098 5.269 RESID 314 (F): HA 5.546 5.546 4.891 0.655 RESID 314 (F): CA 54.083 54.083 56.270 -2.187 RESID 314 (F): H 9.480 9.480 9.412 0.068 RESID 315 (K): N 127.412 127.412 120.753 6.659 RESID 315 (K): HA 4.969 4.969 4.434 0.535 RESID 315 (K): CA 53.717 53.717 55.062 -1.345 RESID 315 (K): CB 30.210 30.210 34.018 -3.808 RESID 315 (K): H 7.404 7.404 7.392 0.012 RESID 316 (M): N 122.537 122.537 118.939 3.598 RESID 316 (M): CB 33.595 33.595 32.425 1.170 RESID 316 (M): H 8.668 8.668 8.009 0.659 RESID 317 (S): N 115.991 115.991 115.795 0.196 RESID 317 (S): HA 4.811 4.811 4.502 0.309 RESID 317 (S): CA 54.400 54.400 59.424 -5.024 RESID 317 (S): CB 62.700 62.700 64.044 -1.344 RESID 317 (S): H 8.261 8.261 7.840 0.421 RESID 318 (S): N 119.351 119.351 119.937 -0.586 RESID 318 (S): H 8.712 8.712 8.859 -0.147 RESID 320 (R): N 116.241 116.241 114.936 1.305 RESID 320 (R): HA 4.173 4.173 4.093 0.080 RESID 320 (R): CA 53.343 53.343 57.320 -3.977 RESID 320 (R): CB 26.678 26.678 27.628 -0.950 RESID 320 (R): H 8.467 8.467 8.514 -0.047 RESID 321 (M): N 119.464 119.464 114.192 5.272 RESID 321 (M): CB 30.305 30.305 32.978 -2.673 RESID 321 (M): H 7.657 7.657 7.596 0.061 RESID 322 (R): N 123.100 123.100 118.291 4.809 RESID 322 (R): H 8.239 8.239 7.349 0.890 RESID 323 (C): N 119.900 119.900 118.681 1.219 RESID 323 (C): HA 4.062 4.062 5.083 -1.021 RESID 323 (C): CA 55.848 55.848 58.524 -2.676 RESID 323 (C): CB 24.344 24.344 31.128 -6.784 RESID 323 (C): H 8.335 8.335 8.856 -0.521 RESID 324 (K): N 126.400 126.400 125.202 1.198 RESID 324 (K): HA 4.339 4.339 4.487 -0.148 RESID 324 (K): CA 51.770 51.770 56.154 -4.384 RESID 324 (K): CB 31.952 31.952 33.184 -1.232 RESID 324 (K): H 8.687 8.687 8.579 0.108 RESID 325 (E): N 126.339 126.339 116.297 10.042 RESID 325 (E): CB 27.457 27.457 29.807 -2.350 RESID 325 (E): H 8.612 8.612 7.843 0.769 RESID 326 (V): N 124.540 124.540 117.786 6.754 RESID 326 (V): HA 4.598 4.598 4.424 0.174 RESID 326 (V): CB 31.062 31.062 36.340 -5.278 RESID 326 (V): H 9.125 9.125 8.404 0.721 RESID 327 (Q): N 126.554 126.554 124.509 2.045 RESID 327 (Q): CB 26.648 26.648 31.507 -4.859 RESID 327 (Q): H 8.843 8.843 8.527 0.316 RESID 328 (V): N 128.378 128.378 119.554 8.824 RESID 328 (V): CB 28.740 28.740 35.896 -7.156 RESID 328 (V): H 8.404 8.404 8.589 -0.185 RESID 329 (I): N 127.033 127.033 118.605 8.428 RESID 329 (I): HA 5.034 5.034 4.832 0.202 RESID 329 (I): CB 35.900 35.900 41.097 -5.197 RESID 329 (I): H 9.475 9.475 8.180 1.295 RESID 330 (P): HA 5.209 5.209 4.593 0.616 RESID 330 (P): CA 59.600 59.600 61.813 -2.213 RESID 331 (W): N 120.805 120.805 123.213 -2.408 RESID 331 (W): CB 29.589 29.589 29.339 0.250 RESID 331 (W): H 10.250 10.250 7.963 2.287 RESID 332 (V): N 130.500 130.500 128.067 2.433 RESID 332 (V): HA 4.886 4.886 4.581 0.305 RESID 332 (V): CA 57.871 57.871 61.530 -3.659 RESID 332 (V): CB 28.900 28.900 32.271 -3.371 RESID 332 (V): H 7.842 7.842 8.266 -0.424 RESID 333 (L): N 125.955 125.955 129.327 -3.372 RESID 333 (L): HA 4.080 4.080 4.240 -0.160 RESID 333 (L): CA 55.500 55.500 58.022 -2.522 RESID 333 (L): CB 37.573 37.573 42.014 -4.441 RESID 333 (L): H 8.452 8.452 8.538 -0.086 RESID 334 (A): N 120.741 120.741 117.490 3.251 RESID 334 (A): HA 4.096 4.096 4.194 -0.098 RESID 334 (A): CA 51.210 51.210 52.910 -1.700 RESID 334 (A): CB 15.908 15.908 18.145 -2.237 RESID 334 (A): H 7.952 7.952 8.399 -0.447 RESID 335 (D): N 116.263 116.263 118.258 -1.995 RESID 335 (D): HA 4.921 4.921 4.735 0.186 RESID 335 (D): CA 52.320 52.320 55.602 -3.282 RESID 335 (D): H 7.677 7.677 7.949 -0.272 RESID 336 (S): N 113.949 113.949 115.476 -1.527 RESID 336 (S): CB 61.415 61.415 64.558 -3.143 RESID 336 (S): H 7.891 7.891 8.065 -0.174 RESID 337 (N): N 117.100 117.100 116.044 1.056 RESID 337 (N): HA 5.250 5.250 5.226 0.024 RESID 337 (N): CA 50.433 50.433 52.710 -2.277 RESID 337 (N): CB 41.491 41.491 41.117 0.374 RESID 337 (N): H 7.434 7.434 7.658 -0.224 RESID 338 (F): N 121.800 121.800 114.612 7.188 RESID 338 (F): CB 38.609 38.609 41.765 -3.156 RESID 338 (F): H 8.619 8.619 8.543 0.076 RESID 339 (V): N 127.256 127.256 117.670 9.586 RESID 339 (V): HA 4.056 4.056 4.659 -0.603 RESID 339 (V): CA 57.700 57.700 59.477 -1.777 RESID 339 (V): CB 30.120 30.120 35.086 -4.966 RESID 339 (V): H 7.764 7.764 8.235 -0.471 RESID 340 (R): N 126.521 126.521 121.478 5.043 RESID 340 (R): HA 3.806 3.806 4.658 -0.852 RESID 340 (R): CA 54.556 54.556 55.163 -0.607 RESID 340 (R): CB 28.252 28.252 30.739 -2.487 RESID 340 (R): H 7.732 7.732 8.796 -1.064 RESID 341 (S): N 112.448 112.448 114.262 -1.814 RESID 341 (S): HA 4.809 4.809 5.017 -0.208 RESID 341 (S): CA 51.743 51.743 55.747 -4.004 RESID 341 (S): CB 61.450 61.450 64.448 -2.998 RESID 341 (S): H 7.501 7.501 7.823 -0.322 RESID 342 (P): HA 4.146 4.146 4.446 -0.300 RESID 342 (P): CA 60.820 60.820 62.922 -2.103 RESID 342 (P): CB 29.078 29.078 29.615 -0.537 RESID 343 (S): N 113.854 113.854 114.068 -0.214 RESID 343 (S): HA 4.182 4.182 3.996 0.186 RESID 343 (S): CA 55.912 55.912 58.749 -2.837 RESID 343 (S): CB 57.500 57.500 62.373 -4.873 RESID 343 (S): H 8.012 8.012 8.732 -0.720 RESID 344 (Q): HA 3.729 3.729 4.224 -0.495 RESID 344 (Q): CA 54.023 54.023 56.656 -2.633 RESID 345 (R): N 122.400 122.400 122.681 -0.281 RESID 345 (R): HA 4.128 4.128 4.092 0.036 RESID 345 (R): CA 52.652 52.652 56.335 -3.683 RESID 345 (R): CB 28.152 28.152 30.636 -2.484 RESID 345 (R): H 8.146 8.146 8.545 -0.399 RESID 346 (L): N 126.187 126.187 123.460 2.727 RESID 346 (L): HA 4.087 4.087 4.020 0.067 RESID 346 (L): CA 50.752 50.752 55.169 -4.417 RESID 346 (L): CB 37.727 37.727 41.965 -4.237 RESID 346 (L): H 8.394 8.394 8.231 0.163 RESID 347 (D): N 125.035 125.035 119.848 5.187 RESID 347 (D): HA 3.891 3.891 4.689 -0.798 RESID 347 (D): CA 48.457 48.457 52.602 -4.145 RESID 347 (D): CB 39.439 39.439 42.156 -2.717 RESID 347 (D): H 7.647 7.647 8.407 -0.760 RESID 348 (P): HA 4.007 4.007 4.332 -0.325 RESID 348 (P): CA 62.347 62.347 63.341 -0.994 RESID 349 (S): N 113.510 113.510 115.721 -2.211 RESID 349 (S): HA 4.175 4.175 4.147 0.028 RESID 349 (S): CA 57.172 57.172 59.221 -2.049 RESID 349 (S): H 8.291 8.291 8.357 -0.066 RESID 350 (R): N 120.040 120.040 120.404 -0.364 RESID 350 (R): HA 3.622 3.622 4.512 -0.890 RESID 350 (R): CA 51.600 51.600 55.276 -3.675 RESID 350 (R): CB 27.914 27.914 31.152 -3.238 RESID 350 (R): H 7.203 7.203 8.041 -0.839 RESID 351 (T): N 118.200 118.200 114.431 3.769 RESID 351 (T): HA 4.510 4.510 5.308 -0.798 RESID 351 (T): CA 58.805 58.805 59.860 -1.055 RESID 351 (T): CB 67.675 67.675 71.310 -3.635 RESID 351 (T): H 7.157 7.157 7.680 -0.523 RESID 352 (V): N 118.051 118.051 118.206 -0.155 RESID 352 (V): HA 5.066 5.066 4.228 0.838 RESID 352 (V): CA 55.550 55.550 59.657 -4.107 RESID 352 (V): CB 30.362 30.362 34.507 -4.145 RESID 352 (V): H 9.381 9.381 8.208 1.173 RESID 353 (F): N 124.450 124.450 122.619 1.831 RESID 353 (F): HA 4.925 4.925 5.291 -0.366 RESID 353 (F): CA 53.600 53.600 57.587 -3.987 RESID 353 (F): CB 38.992 38.992 41.129 -2.137 RESID 353 (F): H 9.310 9.310 8.049 1.261 RESID 354 (V): N 126.588 126.588 124.681 1.907 RESID 354 (V): CB 29.794 29.794 35.298 -5.504 RESID 354 (V): H 8.226 8.226 7.559 0.667 RESID 355 (G): N 113.064 113.064 111.748 1.316 RESID 355 (G): CA 40.400 40.400 45.267 -4.867 RESID 355 (G): H 8.953 8.953 7.982 0.971 RESID 356 (A): N 119.100 119.100 120.864 -1.764 RESID 356 (A): HA 3.867 3.867 4.052 -0.185 RESID 356 (A): CA 49.376 49.376 52.935 -3.559 RESID 356 (A): CB 13.912 13.912 17.362 -3.450 RESID 356 (A): H 8.297 8.297 8.512 -0.215 RESID 357 (L): N 114.579 114.579 117.342 -2.763 RESID 357 (L): HA 3.568 3.568 4.413 -0.845 RESID 357 (L): CA 52.572 52.572 54.174 -1.602 RESID 357 (L): CB 39.000 39.000 42.684 -3.684 RESID 357 (L): H 7.797 7.797 7.720 0.077 RESID 359 (G): N 116.445 116.445 108.655 7.790 RESID 359 (G): CA 43.900 43.900 45.271 -1.371 RESID 359 (G): H 8.041 8.041 8.591 -0.550 RESID 360 (M): N 119.793 119.793 117.453 2.340 RESID 360 (M): CB 29.357 29.357 34.237 -4.880 RESID 360 (M): H 9.831 9.831 7.152 2.679 RESID 361 (L): N 118.702 118.702 121.483 -2.781 RESID 361 (L): CB 39.959 39.959 40.880 -0.921 RESID 361 (L): H 7.428 7.428 8.314 -0.886 RESID 362 (N): N 117.397 117.397 119.133 -1.736 RESID 362 (N): CB 36.157 36.157 39.465 -3.308 RESID 362 (N): H 7.258 7.258 7.731 -0.473 RESID 363 (A): N 122.300 122.300 120.764 1.536 RESID 363 (A): CB 14.500 14.500 18.727 -4.227 RESID 363 (A): H 8.303 8.303 8.652 -0.349 RESID 364 (E): N 119.315 119.315 116.599 2.716 RESID 364 (E): HA 2.756 2.756 3.996 -1.240 RESID 364 (E): CA 56.290 56.290 57.487 -1.197 RESID 364 (E): CB 24.819 24.819 29.181 -4.362 RESID 364 (E): H 8.105 8.105 8.474 -0.369 RESID 365 (A): N 120.919 120.919 122.182 -1.263 RESID 365 (A): HA 3.507 3.507 4.198 -0.691 RESID 365 (A): CA 52.305 52.305 54.345 -2.040 RESID 365 (A): CB 16.307 16.307 18.690 -2.383 RESID 365 (A): H 7.828 7.828 7.955 -0.127 RESID 366 (L): N 117.679 117.679 119.625 -1.946 RESID 366 (L): HA 3.515 3.515 4.090 -0.575 RESID 366 (L): CA 54.761 54.761 57.635 -2.874 RESID 366 (L): CB 39.200 39.200 42.149 -2.949 RESID 366 (L): H 7.688 7.688 7.919 -0.231 RESID 367 (A): N 117.600 117.600 120.532 -2.932 RESID 367 (A): HA 3.534 3.534 4.156 -0.622 RESID 367 (A): CA 51.844 51.844 54.507 -2.663 RESID 367 (A): CB 15.450 15.450 17.452 -2.002 RESID 367 (A): H 7.969 7.969 8.035 -0.066 RESID 368 (A): N 121.177 121.177 121.869 -0.692 RESID 368 (A): HA 3.716 3.716 4.005 -0.289 RESID 368 (A): CA 52.237 52.237 55.167 -2.930 RESID 368 (A): CB 14.735 14.735 18.492 -3.757 RESID 368 (A): H 7.736 7.736 7.475 0.261 RESID 369 (I): N 118.905 118.905 117.809 1.096 RESID 369 (I): HA 2.305 2.305 3.608 -1.303 RESID 369 (I): CA 61.408 61.408 64.686 -3.278 RESID 369 (I): CB 35.174 35.174 37.862 -2.688 RESID 369 (I): H 7.819 7.819 7.452 0.367 RESID 370 (L): N 115.991 115.991 119.303 -3.312 RESID 370 (L): HA 3.921 3.921 4.502 -0.581 RESID 370 (L): CA 56.305 56.305 56.679 -0.374 RESID 370 (L): H 7.463 7.463 7.855 -0.392 RESID 371 (N): N 121.551 121.551 117.762 3.789 RESID 371 (N): HA 4.151 4.151 4.660 -0.509 RESID 371 (N): CA 55.000 55.000 55.854 -0.854 RESID 371 (N): H 8.662 8.662 8.699 -0.037 RESID 372 (D): N 122.300 122.300 118.674 3.626 RESID 372 (D): HA 4.279 4.279 4.813 -0.534 RESID 372 (D): CA 54.200 54.200 55.091 -0.891 RESID 372 (D): CB 37.511 37.511 41.943 -4.432 RESID 372 (D): H 8.388 8.388 7.932 0.456 RESID 373 (L): N 115.880 115.880 119.727 -3.847 RESID 373 (L): HA 3.859 3.859 4.030 -0.171 RESID 373 (L): CA 53.800 53.800 55.270 -1.470 RESID 373 (L): CB 38.730 38.730 42.144 -3.413 RESID 373 (L): H 7.095 7.095 7.467 -0.372 RESID 374 (F): N 115.377 115.377 114.631 0.746 RESID 374 (F): HA 4.155 4.155 4.652 -0.497 RESID 374 (F): CA 54.750 54.750 58.093 -3.343 RESID 374 (F): H 8.142 8.142 7.329 0.813 RESID 375 (G): N 111.480 111.480 108.774 2.706 RESID 375 (G): CA 41.382 41.382 45.672 -4.290 RESID 375 (G): H 8.154 8.154 8.344 -0.190 RESID 376 (G): N 99.757 99.757 108.836 -9.079 RESID 376 (G): CA 44.360 44.360 44.469 -0.109 RESID 376 (G): H 7.762 7.762 8.213 -0.451 RESID 377 (V): N 120.698 120.698 122.805 -2.107 RESID 377 (V): HA 3.596 3.596 4.364 -0.768 RESID 377 (V): CA 62.152 62.152 61.172 0.980 RESID 377 (V): CB 29.000 29.000 35.295 -6.295 RESID 377 (V): H 8.092 8.092 8.115 -0.023 RESID 378 (V): N 120.667 120.667 118.401 2.266 RESID 378 (V): HA 4.344 4.344 4.446 -0.102 RESID 378 (V): CA 58.652 58.652 62.394 -3.741 RESID 378 (V): CB 30.509 30.509 36.002 -5.493 RESID 378 (V): H 8.678 8.678 8.510 0.168 RESID 379 (Y): N 123.434 123.434 119.139 4.295 RESID 379 (Y): HA 5.514 5.514 4.992 0.522 RESID 379 (Y): CA 53.800 53.800 56.658 -2.858 RESID 379 (Y): CB 40.805 40.805 41.976 -1.171 RESID 379 (Y): H 7.306 7.306 7.883 -0.577 RESID 380 (A): N 128.804 128.804 123.753 5.051 RESID 380 (A): HA 4.768 4.768 4.227 0.541 RESID 380 (A): CA 48.025 48.025 50.728 -2.703 RESID 380 (A): CB 21.650 21.650 21.769 -0.119 RESID 380 (A): H 8.063 8.063 7.264 0.799 RESID 381 (G): N 107.523 107.523 108.806 -1.283 RESID 381 (G): CA 41.262 41.262 44.408 -3.146 RESID 381 (G): H 8.706 8.706 8.296 0.410 RESID 382 (I): HA 4.034 4.034 4.215 -0.181 RESID 382 (I): CA 55.952 55.952 60.403 -4.451 RESID 382 (I): CB 35.752 35.752 40.414 -4.662 RESID 383 (D): N 128.890 128.890 126.294 2.596 RESID 383 (D): HA 4.123 4.123 4.786 -0.663 RESID 383 (D): CA 55.300 55.300 54.122 1.178 RESID 383 (D): CB 37.305 37.305 42.799 -5.494 RESID 383 (D): H 8.729 8.729 8.841 -0.112 RESID 384 (T): N 112.389 112.389 111.637 0.752 RESID 384 (T): HA 4.715 4.715 4.498 0.217 RESID 384 (T): CA 56.409 56.409 60.428 -4.019 RESID 384 (T): CB 70.248 70.248 71.516 -1.268 RESID 384 (T): H 8.346 8.346 7.901 0.445 RESID 385 (D): N 121.391 121.391 119.979 1.412 RESID 385 (D): CB 38.550 38.550 43.085 -4.535 RESID 385 (D): H 8.505 8.505 8.089 0.416 RESID 386 (K): CB 28.178 28.178 30.511 -2.333 RESID 387 (H): N 119.636 119.636 118.566 1.070 RESID 387 (H): HA 4.010 4.010 4.262 -0.252 RESID 387 (H): CA 53.600 53.600 57.023 -3.423 RESID 387 (H): H 8.032 8.032 8.354 -0.322 RESID 388 (K): N 119.631 119.631 118.931 0.700 RESID 388 (K): CB 26.532 26.532 33.373 -6.841 RESID 388 (K): H 8.722 8.722 7.505 1.217 RESID 389 (Y): N 122.155 122.155 115.638 6.517 RESID 389 (Y): CB 39.577 39.577 35.533 4.044 RESID 389 (Y): H 8.009 8.009 7.905 0.104 RESID 390 (P): CB 30.051 30.051 32.608 -2.557 RESID 391 (I): N 113.592 113.592 118.983 -5.391 RESID 391 (I): HA 4.144 4.144 3.895 0.249 RESID 391 (I): CA 60.021 60.021 62.280 -2.259 RESID 391 (I): H 7.308 7.308 8.887 -1.579 RESID 392 (G): N 110.863 110.863 104.539 6.324 RESID 392 (G): CA 43.165 43.165 45.255 -2.090 RESID 392 (G): H 8.098 8.098 8.738 -0.640 RESID 393 (S): N 111.682 111.682 114.210 -2.528 RESID 393 (S): HA 5.218 5.218 5.370 -0.152 RESID 393 (S): CA 53.762 53.762 56.796 -3.034 RESID 393 (S): CB 64.965 64.965 65.569 -0.604 RESID 393 (S): H 7.053 7.053 7.636 -0.583 RESID 394 (G): N 110.075 110.075 109.481 0.594 RESID 394 (G): CA 42.752 42.752 45.495 -2.743 RESID 394 (G): H 8.951 8.951 8.113 0.838 RESID 395 (R): N 120.028 120.028 117.219 2.809 RESID 395 (R): HA 5.496 5.496 5.553 -0.057 RESID 395 (R): CA 51.392 51.392 54.646 -3.254 RESID 395 (R): CB 31.181 31.181 35.080 -3.899 RESID 395 (R): H 9.049 9.049 8.773 0.276 RESID 396 (V): N 119.901 119.901 119.346 0.555 RESID 396 (V): HA 5.513 5.513 4.430 1.083 RESID 396 (V): CA 58.482 58.482 60.227 -1.744 RESID 396 (V): CB 32.700 32.700 36.461 -3.761 RESID 396 (V): H 8.331 8.331 8.386 -0.055 RESID 397 (T): N 124.626 124.626 118.950 5.676 RESID 397 (T): CB 67.965 67.965 70.926 -2.961 RESID 397 (T): H 8.740 8.740 8.610 0.130 RESID 398 (F): N 126.000 126.000 124.910 1.090 RESID 398 (F): HA 5.518 5.518 4.624 0.894 RESID 398 (F): CA 53.898 53.898 59.159 -5.261 RESID 398 (F): CB 40.472 40.472 39.587 0.885 RESID 398 (F): H 8.710 8.710 9.106 -0.396 RESID 399 (N): N 116.947 116.947 114.819 2.128 RESID 399 (N): CB 35.503 35.503 37.804 -2.301 RESID 399 (N): H 9.754 9.754 8.753 1.001 RESID 400 (N): N 112.569 112.569 113.941 -1.372 RESID 400 (N): HA 4.885 4.885 4.911 -0.026 RESID 400 (N): CA 49.692 49.692 52.519 -2.826 RESID 400 (N): H 7.368 7.368 8.083 -0.715 RESID 401 (Q): N 123.400 123.400 120.051 3.349 RESID 401 (Q): H 9.082 9.082 8.730 0.352 RESID 402 (R): N 121.621 121.621 119.610 2.011 RESID 402 (R): HA 3.858 3.858 4.211 -0.353 RESID 402 (R): CA 57.262 57.262 58.767 -1.505 RESID 402 (R): CB 26.200 26.200 28.981 -2.781 RESID 402 (R): H 8.166 8.166 8.773 -0.607 RESID 403 (S): N 118.874 118.874 112.406 6.468 RESID 403 (S): HA 3.747 3.747 4.378 -0.631 RESID 403 (S): CA 59.848 59.848 59.699 0.149 RESID 403 (S): H 8.757 8.757 8.370 0.387 RESID 404 (Y): N 118.993 118.993 124.667 -5.674 RESID 404 (Y): HA 3.000 3.000 3.523 -0.523 RESID 404 (Y): CA 57.800 57.800 60.956 -3.156 RESID 404 (Y): H 6.176 6.176 7.640 -1.464 RESID 405 (L): N 118.789 118.789 117.063 1.726 RESID 405 (L): HA 3.465 3.465 3.820 -0.355 RESID 405 (L): CA 54.157 54.157 57.126 -2.969 RESID 405 (L): CB 38.543 38.543 40.641 -2.098 RESID 405 (L): H 8.307 8.307 7.657 0.650 RESID 406 (K): N 121.409 121.409 119.716 1.693 RESID 406 (K): HA 3.671 3.671 4.155 -0.484 RESID 406 (K): CA 56.362 56.362 58.828 -2.466 RESID 406 (K): CB 29.700 29.700 32.454 -2.754 RESID 406 (K): H 7.951 7.951 7.515 0.436 RESID 407 (A): N 124.066 124.066 121.098 2.968 RESID 407 (A): HA 2.378 2.378 4.476 -2.098 RESID 407 (A): CA 51.505 51.505 54.691 -3.186 RESID 407 (A): CB 15.504 15.504 18.267 -2.764 RESID 407 (A): H 6.959 6.959 7.392 -0.433 RESID 408 (V): N 114.077 114.077 114.365 -0.288 RESID 408 (V): HA 3.093 3.093 3.831 -0.738 RESID 408 (V): CA 62.520 62.520 64.827 -2.307 RESID 408 (V): CB 28.750 28.750 31.237 -2.487 RESID 408 (V): H 7.469 7.469 7.333 0.136 RESID 409 (S): N 114.801 114.801 115.510 -0.709 RESID 409 (S): HA 4.015 4.015 4.363 -0.348 RESID 409 (S): CA 57.888 57.888 59.559 -1.671 RESID 409 (S): CB 60.140 60.140 63.711 -3.571 RESID 409 (S): H 7.740 7.740 7.705 0.035 RESID 410 (A): N 124.466 124.466 124.870 -0.404 RESID 410 (A): HA 4.075 4.075 4.365 -0.290 RESID 410 (A): CA 51.996 51.996 52.375 -0.379 RESID 410 (A): CB 16.000 16.000 18.961 -2.961 RESID 410 (A): H 7.468 7.468 7.590 -0.122 RESID 411 (A): N 114.674 114.674 118.789 -4.115 RESID 411 (A): HA 3.936 3.936 4.039 -0.103 RESID 411 (A): CA 54.552 54.552 53.809 0.743 RESID 411 (A): CB 15.857 15.857 17.994 -2.137 RESID 411 (A): H 7.193 7.193 7.933 -0.740 RESID 412 (F): N 119.450 119.450 115.038 4.412 RESID 412 (F): HA 5.405 5.405 5.602 -0.197 RESID 412 (F): CA 53.754 53.754 56.761 -3.007 RESID 412 (F): CB 40.405 40.405 43.038 -2.632 RESID 412 (F): H 9.011 9.011 7.195 1.816 RESID 413 (V): N 117.908 117.908 117.606 0.302 RESID 413 (V): CB 33.273 33.273 35.759 -2.486 RESID 413 (V): H 8.389 8.389 8.488 -0.099 RESID 414 (E): N 128.444 128.444 120.708 7.736 RESID 414 (E): HA 5.231 5.231 5.085 0.146 RESID 414 (E): CA 52.975 52.975 54.884 -1.909 RESID 414 (E): CB 28.698 28.698 32.541 -3.843 RESID 414 (E): H 9.022 9.022 8.475 0.547 RESID 415 (I): N 129.990 129.990 124.477 5.513 RESID 415 (I): CB 36.922 36.922 36.794 0.128 RESID 415 (I): H 9.098 9.098 9.136 -0.038 RESID 416 (K): N 128.953 128.953 127.560 1.393 RESID 416 (K): HA 4.925 4.925 4.559 0.366 RESID 416 (K): CA 52.800 52.800 54.688 -1.888 RESID 416 (K): CB 31.000 31.000 32.803 -1.803 RESID 416 (K): H 9.154 9.154 8.897 0.257 RESID 417 (T): N 114.926 114.926 115.547 -0.621 RESID 417 (T): HA 4.864 4.864 4.281 0.583 RESID 417 (T): CA 55.919 55.919 63.498 -7.579 RESID 417 (T): CB 69.375 69.375 69.809 -0.434 RESID 417 (T): H 8.095 8.095 7.571 0.524 RESID 418 (T): N 112.719 112.719 115.075 -2.356 RESID 418 (T): HA 3.835 3.835 4.326 -0.491 RESID 418 (T): CA 61.900 61.900 63.661 -1.761 RESID 418 (T): CB 65.720 65.720 69.047 -3.327 RESID 418 (T): H 8.451 8.451 8.234 0.217 RESID 419 (K): N 117.185 117.185 116.606 0.579 RESID 419 (K): HA 4.314 4.314 4.412 -0.098 RESID 419 (K): CA 53.000 53.000 55.982 -2.982 RESID 419 (K): CB 31.400 31.400 33.817 -2.417 RESID 419 (K): H 7.401 7.401 7.719 -0.318 RESID 420 (F): N 114.770 114.770 120.424 -5.654 RESID 420 (F): HA 4.816 4.816 4.684 0.132 RESID 420 (F): CA 54.297 54.297 57.939 -3.642 RESID 420 (F): CB 37.500 37.500 42.919 -5.420 RESID 420 (F): H 6.878 6.878 7.522 -0.644 RESID 421 (T): N 116.972 116.972 121.532 -4.560 RESID 421 (T): HA 5.462 5.462 5.089 0.373 RESID 421 (T): CA 57.964 57.964 61.156 -3.192 RESID 421 (T): CB 68.120 68.120 69.792 -1.672 RESID 421 (T): H 8.395 8.395 7.922 0.473 RESID 422 (K): N 127.047 127.047 126.334 0.713 RESID 422 (K): CB 34.363 34.363 35.271 -0.908 RESID 422 (K): H 9.248 9.248 8.240 1.008 RESID 423 (K): N 128.818 128.818 118.131 10.687 RESID 423 (K): HA 5.198 5.198 5.544 -0.346 RESID 423 (K): CA 52.759 52.759 55.024 -2.265 RESID 423 (K): CB 30.178 30.178 37.088 -6.910 RESID 423 (K): H 8.696 8.696 8.603 0.093 RESID 424 (V): N 121.380 121.380 113.878 7.502 RESID 424 (V): HA 5.047 5.047 4.538 0.509 RESID 424 (V): CA 56.500 56.500 60.316 -3.816 RESID 424 (V): CB 29.705 29.705 35.657 -5.952 RESID 424 (V): H 8.953 8.953 8.053 0.900 RESID 425 (Q): N 123.533 123.533 120.696 2.837 RESID 425 (Q): HA 4.790 4.790 4.512 0.278 RESID 425 (Q): CA 51.805 51.805 53.208 -1.403 RESID 425 (Q): CB 28.900 28.900 32.551 -3.651 RESID 425 (Q): H 7.855 7.855 8.077 -0.222 RESID 426 (I): N 125.572 125.572 122.708 2.864 RESID 426 (I): CB 36.957 36.957 41.537 -4.580 RESID 426 (I): H 8.423 8.423 7.950 0.473 RESID 427 (D): N 127.304 127.304 125.731 1.573 RESID 427 (D): HA 5.323 5.323 5.177 0.146 RESID 427 (D): CA 48.890 48.890 51.155 -2.265 RESID 427 (D): CB 41.791 41.791 44.545 -2.754 RESID 427 (D): H 8.972 8.972 8.559 0.413 N HA C CA CB H RESID 220 (W): 5.782 ----- ----- ----- 0.938 0.419 RESID 221 (S): 9.682 1.224 ----- -6.212 -0.274 -0.753 RESID 222 (G): 3.520 ----- ----- -2.456 ----- -0.630 RESID 223 (Q): 4.916 0.789 ----- -4.404 1.289 0.817 RESID 224 (L): 6.704 0.140 ----- -2.866 -3.591 0.740 RESID 225 (P): ----- -0.383 ----- -1.850 -0.109 ----- RESID 226 (P): ----- -0.155 ----- -4.004 -3.749 ----- RESID 227 (R): 5.765 0.276 ----- -2.397 -1.719 0.522 RESID 228 (N): 3.376 ----- ----- ----- -3.006 0.256 RESID 229 (Y): 3.974 ----- ----- ----- -1.915 0.763 RESID 230 (K): 2.885 ----- ----- ----- ----- -0.018 RESID 231 (N): ----- ----- ----- ----- -2.883 ----- RESID 232 (P): ----- -0.051 ----- -3.707 ----- ----- RESID 233 (I): 2.452 0.086 ----- -1.910 -5.033 -0.439 RESID 234 (Y): 6.658 -0.483 ----- -0.766 -4.152 0.994 RESID 235 (S): -4.087 ----- ----- ----- ----- -0.016 RESID 236 (C): 5.644 -0.607 ----- 2.160 -5.363 1.346 RESID 237 (K): 1.943 0.030 ----- -5.275 ----- -0.159 RESID 238 (V): 9.456 0.845 ----- ----- -2.117 1.266 RESID 239 (F): 5.027 ----- ----- ----- ----- -1.214 RESID 240 (L): 5.485 -0.155 ----- -4.294 -4.531 0.096 RESID 241 (G): -1.221 ----- ----- -4.290 ----- 1.023 RESID 242 (G): 7.686 ----- ----- -2.714 ----- 0.313 RESID 243 (V): -3.023 -0.506 ----- -1.450 -4.580 0.246 RESID 244 (P): ----- -0.775 ----- -3.560 ----- ----- RESID 245 (W): 4.646 -0.494 ----- -0.651 -3.952 0.337 RESID 246 (D): -5.175 -0.153 ----- -4.760 -4.976 0.749 RESID 247 (I): 4.197 -0.057 ----- -5.683 -1.203 -1.003 RESID 248 (T): -2.797 ----- ----- ----- ----- -0.052 RESID 249 (E): -3.800 -0.193 ----- -1.327 -2.339 0.512 RESID 250 (A): -0.575 -0.213 ----- -2.083 -3.331 -0.029 RESID 251 (G): -0.176 ----- ----- -2.733 ----- 0.334 RESID 252 (L): 2.731 0.098 ----- -1.004 -1.615 0.517 RESID 253 (V): 4.493 0.190 ----- -1.093 -2.605 1.375 RESID 254 (N): 0.121 -0.471 ----- -1.398 -3.644 0.703 RESID 255 (T): 0.360 -0.470 ----- -1.399 -3.448 -0.109 RESID 256 (F): -1.644 ----- ----- ----- -1.486 0.389 RESID 257 (R): 0.762 -0.020 ----- ----- -4.495 0.557 RESID 258 (V): -4.449 -0.223 ----- -4.251 -3.786 -1.428 RESID 259 (F): 1.101 -0.369 ----- ----- -3.228 -0.944 RESID 260 (G): 2.422 ----- ----- -3.587 ----- -0.004 RESID 261 (S): -4.344 -0.600 ----- -0.966 -3.219 -0.261 RESID 262 (L): 1.769 ----- ----- ----- -4.069 -0.032 RESID 263 (S): 0.010 -0.524 ----- -3.657 -3.888 -0.222 RESID 264 (V): 0.109 -0.048 ----- ----- -3.848 0.065 RESID 265 (E): -4.184 -0.520 ----- -4.042 -2.516 0.289 RESID 268 (G): 1.465 ----- ----- ----- ----- 0.204 RESID 269 (K): 5.567 -0.328 ----- -1.462 ----- -0.453 RESID 270 (D): -2.756 0.027 ----- -4.069 -2.822 -0.049 RESID 271 (G): -1.459 ----- ----- -1.268 ----- -0.374 RESID 272 (K): 5.952 -0.115 ----- -2.648 -2.152 -0.149 RESID 273 (H): 1.084 0.149 ----- -2.176 -4.669 0.824 RESID 274 (P): ----- ----- ----- ----- -3.235 ----- RESID 275 (R): -2.015 -0.324 ----- ----- -3.511 0.330 RESID 276 (C): -2.234 ----- ----- ----- -1.518 -0.243 RESID 277 (P): ----- -0.823 ----- -1.292 ----- ----- RESID 279 (K): 1.610 ----- ----- ----- -1.060 -0.130 RESID 280 (G): -1.958 ----- ----- ----- ----- -0.064 RESID 281 (Y): -1.480 0.727 ----- -5.438 -2.909 -0.574 RESID 282 (V): -5.087 ----- ----- ----- -3.941 0.122 RESID 283 (Y): -1.311 ----- ----- ----- -3.276 0.907 RESID 284 (L): -0.849 ----- ----- ----- -5.119 0.075 RESID 285 (V): 7.161 -0.083 ----- -2.774 -4.379 0.570 RESID 286 (F): 5.859 ----- ----- ----- -2.812 0.562 RESID 287 (E): -1.409 -0.387 ----- -0.082 -0.630 -0.599 RESID 288 (L): -2.822 0.352 ----- ----- 0.815 0.371 RESID 289 (E): 8.882 -0.743 ----- -0.459 -6.698 0.556 RESID 290 (K): -1.341 -0.482 ----- -3.515 -3.629 -0.217 RESID 291 (S): 0.128 -0.501 ----- -2.900 -2.541 -0.126 RESID 292 (V): -0.911 -0.877 ----- -3.042 -3.058 -0.170 RESID 293 (R): -2.433 -0.717 ----- -2.623 -3.210 -1.057 RESID 294 (S): 0.012 -0.212 ----- -3.326 -3.336 -0.178 RESID 295 (L): 3.646 -1.260 ----- -2.848 -4.402 0.137 RESID 296 (L): -0.087 -0.203 ----- -2.052 -4.664 0.138 RESID 297 (Q): 3.608 -0.266 ----- -1.139 -4.016 0.131 RESID 298 (A): -0.393 0.129 ----- -3.109 -2.368 0.028 RESID 299 (C): 0.040 0.354 ----- ----- ----- -0.238 RESID 300 (S): 4.692 ----- ----- ----- -2.730 0.700 RESID 301 (H): 1.003 0.125 ----- -2.896 -4.551 -0.236 RESID 302 (D): 1.265 -0.024 ----- -3.639 -6.241 0.561 RESID 303 (P): ----- -0.307 ----- -2.504 -1.793 ----- RESID 304 (L): 3.751 0.189 ----- -4.403 -2.462 0.974 RESID 305 (S): 4.069 ----- ----- ----- -2.104 -0.489 RESID 306 (P): ----- -0.214 ----- -3.068 -3.357 ----- RESID 307 (D): 0.891 -0.156 ----- -2.810 -3.740 0.011 RESID 308 (G): 1.460 ----- ----- -1.718 ----- 0.241 RESID 309 (L): -0.140 -0.218 ----- -3.499 -2.980 -0.173 RESID 310 (S): 2.487 -0.433 ----- -2.743 -5.095 -0.359 RESID 311 (E): 0.980 ----- ----- ----- -4.384 0.011 RESID 312 (Y): 2.047 0.169 ----- -2.735 -3.066 0.171 RESID 313 (Y): -0.309 -0.681 ----- -2.105 ----- 0.022 RESID 314 (F): 5.269 0.655 ----- -2.187 ----- 0.068 RESID 315 (K): 6.659 0.535 ----- -1.345 -3.808 0.012 RESID 316 (M): 3.598 ----- ----- ----- 1.170 0.659 RESID 317 (S): 0.196 0.309 ----- -5.024 -1.344 0.421 RESID 318 (S): -0.586 ----- ----- ----- ----- -0.147 RESID 320 (R): 1.305 0.080 ----- -3.977 -0.950 -0.047 RESID 321 (M): 5.272 ----- ----- ----- -2.673 0.061 RESID 322 (R): 4.809 ----- ----- ----- ----- 0.890 RESID 323 (C): 1.219 -1.021 ----- -2.676 -6.784 -0.521 RESID 324 (K): 1.198 -0.148 ----- -4.384 -1.232 0.108 RESID 325 (E): 10.042 ----- ----- ----- -2.350 0.769 RESID 326 (V): 6.754 0.174 ----- ----- -5.278 0.721 RESID 327 (Q): 2.045 ----- ----- ----- -4.859 0.316 RESID 328 (V): 8.824 ----- ----- ----- -7.156 -0.185 RESID 329 (I): 8.428 0.202 ----- ----- -5.197 1.295 RESID 330 (P): ----- 0.616 ----- -2.213 ----- ----- RESID 331 (W): -2.408 ----- ----- ----- 0.250 2.287 RESID 332 (V): 2.433 0.305 ----- -3.659 -3.371 -0.424 RESID 333 (L): -3.372 -0.160 ----- -2.522 -4.441 -0.086 RESID 334 (A): 3.251 -0.098 ----- -1.700 -2.237 -0.447 RESID 335 (D): -1.995 0.186 ----- -3.282 ----- -0.272 RESID 336 (S): -1.527 ----- ----- ----- -3.143 -0.174 RESID 337 (N): 1.056 0.024 ----- -2.277 0.374 -0.224 RESID 338 (F): 7.188 ----- ----- ----- -3.156 0.076 RESID 339 (V): 9.586 -0.603 ----- -1.777 -4.966 -0.471 RESID 340 (R): 5.043 -0.852 ----- -0.607 -2.487 -1.064 RESID 341 (S): -1.814 -0.208 ----- -4.004 -2.998 -0.322 RESID 342 (P): ----- -0.300 ----- -2.103 -0.537 ----- RESID 343 (S): -0.214 0.186 ----- -2.837 -4.873 -0.720 RESID 344 (Q): ----- -0.495 ----- -2.633 ----- ----- RESID 345 (R): -0.281 0.036 ----- -3.683 -2.484 -0.399 RESID 346 (L): 2.727 0.067 ----- -4.417 -4.237 0.163 RESID 347 (D): 5.187 -0.798 ----- -4.145 -2.717 -0.760 RESID 348 (P): ----- -0.325 ----- -0.994 ----- ----- RESID 349 (S): -2.211 0.028 ----- -2.049 ----- -0.066 RESID 350 (R): -0.364 -0.890 ----- -3.675 -3.238 -0.839 RESID 351 (T): 3.769 -0.798 ----- -1.055 -3.635 -0.523 RESID 352 (V): -0.155 0.838 ----- -4.107 -4.145 1.173 RESID 353 (F): 1.831 -0.366 ----- -3.987 -2.137 1.261 RESID 354 (V): 1.907 ----- ----- ----- -5.504 0.667 RESID 355 (G): 1.316 ----- ----- -4.867 ----- 0.971 RESID 356 (A): -1.764 -0.185 ----- -3.559 -3.450 -0.215 RESID 357 (L): -2.763 -0.845 ----- -1.602 -3.684 0.077 RESID 359 (G): 7.790 ----- ----- -1.371 ----- -0.550 RESID 360 (M): 2.340 ----- ----- ----- -4.880 2.679 RESID 361 (L): -2.781 ----- ----- ----- -0.921 -0.886 RESID 362 (N): -1.736 ----- ----- ----- -3.308 -0.473 RESID 363 (A): 1.536 ----- ----- ----- -4.227 -0.349 RESID 364 (E): 2.716 -1.240 ----- -1.197 -4.362 -0.369 RESID 365 (A): -1.263 -0.691 ----- -2.040 -2.383 -0.127 RESID 366 (L): -1.946 -0.575 ----- -2.874 -2.949 -0.231 RESID 367 (A): -2.932 -0.622 ----- -2.663 -2.002 -0.066 RESID 368 (A): -0.692 -0.289 ----- -2.930 -3.757 0.261 RESID 369 (I): 1.096 -1.303 ----- -3.278 -2.688 0.367 RESID 370 (L): -3.312 -0.581 ----- -0.374 ----- -0.392 RESID 371 (N): 3.789 -0.509 ----- -0.854 ----- -0.037 RESID 372 (D): 3.626 -0.534 ----- -0.891 -4.432 0.456 RESID 373 (L): -3.847 -0.171 ----- -1.470 -3.413 -0.372 RESID 374 (F): 0.746 -0.497 ----- -3.343 ----- 0.813 RESID 375 (G): 2.706 ----- ----- -4.290 ----- -0.190 RESID 376 (G): -9.079 ----- ----- -0.109 ----- -0.451 RESID 377 (V): -2.107 -0.768 ----- 0.980 -6.295 -0.023 RESID 378 (V): 2.266 -0.102 ----- -3.741 -5.493 0.168 RESID 379 (Y): 4.295 0.522 ----- -2.858 -1.171 -0.577 RESID 380 (A): 5.051 0.541 ----- -2.703 -0.119 0.799 RESID 381 (G): -1.283 ----- ----- -3.146 ----- 0.410 RESID 382 (I): ----- -0.181 ----- -4.451 -4.662 ----- RESID 383 (D): 2.596 -0.663 ----- 1.178 -5.494 -0.112 RESID 384 (T): 0.752 0.217 ----- -4.019 -1.268 0.445 RESID 385 (D): 1.412 ----- ----- ----- -4.535 0.416 RESID 386 (K): ----- ----- ----- ----- -2.333 ----- RESID 387 (H): 1.070 -0.252 ----- -3.423 ----- -0.322 RESID 388 (K): 0.700 ----- ----- ----- -6.841 1.217 RESID 389 (Y): 6.517 ----- ----- ----- 4.044 0.104 RESID 390 (P): ----- ----- ----- ----- -2.557 ----- RESID 391 (I): -5.391 0.249 ----- -2.259 ----- -1.579 RESID 392 (G): 6.324 ----- ----- -2.090 ----- -0.640 RESID 393 (S): -2.528 -0.152 ----- -3.034 -0.604 -0.583 RESID 394 (G): 0.594 ----- ----- -2.743 ----- 0.838 RESID 395 (R): 2.809 -0.057 ----- -3.254 -3.899 0.276 RESID 396 (V): 0.555 1.083 ----- -1.744 -3.761 -0.055 RESID 397 (T): 5.676 ----- ----- ----- -2.961 0.130 RESID 398 (F): 1.090 0.894 ----- -5.261 0.885 -0.396 RESID 399 (N): 2.128 ----- ----- ----- -2.301 1.001 RESID 400 (N): -1.372 -0.026 ----- -2.826 ----- -0.715 RESID 401 (Q): 3.349 ----- ----- ----- ----- 0.352 RESID 402 (R): 2.011 -0.353 ----- -1.505 -2.781 -0.607 RESID 403 (S): 6.468 -0.631 ----- 0.149 ----- 0.387 RESID 404 (Y): -5.674 -0.523 ----- -3.156 ----- -1.464 RESID 405 (L): 1.726 -0.355 ----- -2.969 -2.098 0.650 RESID 406 (K): 1.693 -0.484 ----- -2.466 -2.754 0.436 RESID 407 (A): 2.968 -2.098 ----- -3.186 -2.764 -0.433 RESID 408 (V): -0.288 -0.738 ----- -2.307 -2.487 0.136 RESID 409 (S): -0.709 -0.348 ----- -1.671 -3.571 0.035 RESID 410 (A): -0.404 -0.290 ----- -0.379 -2.961 -0.122 RESID 411 (A): -4.115 -0.103 ----- 0.743 -2.137 -0.740 RESID 412 (F): 4.412 -0.197 ----- -3.007 -2.632 1.816 RESID 413 (V): 0.302 ----- ----- ----- -2.486 -0.099 RESID 414 (E): 7.736 0.146 ----- -1.909 -3.843 0.547 RESID 415 (I): 5.513 ----- ----- ----- 0.128 -0.038 RESID 416 (K): 1.393 0.366 ----- -1.888 -1.803 0.257 RESID 417 (T): -0.621 0.583 ----- -7.579 -0.434 0.524 RESID 418 (T): -2.356 -0.491 ----- -1.761 -3.327 0.217 RESID 419 (K): 0.579 -0.098 ----- -2.982 -2.417 -0.318 RESID 420 (F): -5.654 0.132 ----- -3.642 -5.420 -0.644 RESID 421 (T): -4.560 0.373 ----- -3.192 -1.672 0.473 RESID 422 (K): 0.713 ----- ----- ----- -0.908 1.008 RESID 423 (K): 10.687 -0.346 ----- -2.265 -6.910 0.093 RESID 424 (V): 7.502 0.509 ----- -3.816 -5.952 0.900 RESID 425 (Q): 2.837 0.278 ----- -1.403 -3.651 -0.222 RESID 426 (I): 2.864 ----- ----- ----- -4.580 0.473 RESID 427 (D): 1.573 0.146 ----- -2.265 -2.754 0.413 DATA CS_STAT_INFO N RMS: 3.911 ppm Count: 188 Average Difference: -1.488 +/- 3.626 ppm DATA CS_STAT_INFO HA RMS: 0.528 ppm Count: 169 Average Difference: 0.187 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.014 ppm Count: 146 Average Difference: 2.633 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 3.525 ppm Count: 160 Average Difference: 3.034 +/- 1.800 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 188 Average Difference: -0.096 +/- 0.628 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 114.593 4.271 RESID 219 (T): HA 5.281 5.281 4.441 0.840 RESID 219 (T): CA 58.257 58.257 63.118 -4.861 RESID 219 (T): CB 68.621 68.621 67.695 0.926 RESID 219 (T): H 8.401 8.401 8.188 0.213 RESID 220 (W): N 127.537 127.537 119.182 8.355 RESID 220 (W): CB 30.305 30.305 28.989 1.315 RESID 220 (W): H 9.110 9.110 8.180 0.930 RESID 221 (S): N 122.817 122.817 115.875 6.942 RESID 221 (S): HA 4.918 4.918 3.604 1.314 RESID 221 (S): CA 52.565 52.565 59.607 -7.042 RESID 221 (S): CB 61.639 61.639 62.967 -1.328 RESID 221 (S): H 7.608 7.608 8.134 -0.526 RESID 222 (G): N 110.307 110.307 113.868 -3.561 RESID 222 (G): CA 42.022 42.022 45.369 -3.347 RESID 222 (G): H 5.867 5.867 8.060 -2.193 RESID 223 (Q): N 120.227 120.227 118.673 1.554 RESID 223 (Q): HA 4.436 4.436 4.073 0.363 RESID 223 (Q): CA 51.100 51.100 55.768 -4.668 RESID 223 (Q): CB 27.570 27.570 29.360 -1.790 RESID 223 (Q): H 8.123 8.123 7.565 0.558 RESID 224 (L): N 125.745 125.745 115.557 10.188 RESID 224 (L): HA 4.467 4.467 3.974 0.493 RESID 224 (L): CA 50.060 50.060 53.886 -3.826 RESID 224 (L): CB 36.893 36.893 40.483 -3.590 RESID 224 (L): H 8.683 8.683 7.493 1.190 RESID 225 (P): HA 4.277 4.277 4.505 -0.228 RESID 225 (P): CA 59.348 59.348 61.794 -2.446 RESID 225 (P): CB 31.332 31.332 31.309 0.023 RESID 226 (P): HA 4.212 4.212 4.518 -0.306 RESID 226 (P): CA 59.552 59.552 62.502 -2.950 RESID 226 (P): CB 28.575 28.575 33.355 -4.780 RESID 227 (R): N 122.257 122.257 119.343 2.914 RESID 227 (R): HA 4.026 4.026 4.717 -0.691 RESID 227 (R): CA 51.800 51.800 55.883 -4.082 RESID 227 (R): CB 27.425 27.425 30.998 -3.573 RESID 227 (R): H 8.242 8.242 8.403 -0.161 RESID 228 (N): N 122.350 122.350 117.866 4.484 RESID 228 (N): CB 36.230 36.230 38.947 -2.716 RESID 228 (N): H 8.118 8.118 8.458 -0.340 RESID 229 (Y): N 121.595 121.595 116.353 5.242 RESID 229 (Y): CB 36.457 36.457 38.981 -2.524 RESID 229 (Y): H 7.980 7.980 8.056 -0.076 RESID 230 (K): N 124.331 124.331 121.397 2.934 RESID 230 (K): H 8.493 8.493 8.028 0.465 RESID 231 (N): CB 35.391 35.391 37.189 -1.798 RESID 232 (P): HA 3.959 3.959 4.259 -0.300 RESID 232 (P): CA 60.032 60.032 62.972 -2.941 RESID 233 (I): N 121.736 121.736 123.632 -1.896 RESID 233 (I): HA 3.975 3.975 4.261 -0.286 RESID 233 (I): CA 56.870 56.870 59.238 -2.368 RESID 233 (I): CB 36.395 36.395 42.083 -5.688 RESID 233 (I): H 7.109 7.109 7.913 -0.804 RESID 234 (Y): N 127.901 127.901 124.435 3.466 RESID 234 (Y): HA 5.062 5.062 5.211 -0.149 RESID 234 (Y): CA 55.705 55.705 57.623 -1.918 RESID 234 (Y): CB 37.805 37.805 40.852 -3.047 RESID 234 (Y): H 9.341 9.341 8.606 0.735 RESID 235 (S): N 111.601 111.601 116.716 -5.115 RESID 235 (S): H 8.721 8.721 8.904 -0.183 RESID 236 (C): N 124.914 124.914 120.429 4.485 RESID 236 (C): HA 4.154 4.154 4.793 -0.639 RESID 236 (C): CA 59.700 59.700 57.514 2.186 RESID 236 (C): CB 24.610 24.610 27.525 -2.915 RESID 236 (C): H 8.971 8.971 7.809 1.162 RESID 237 (K): N 122.800 122.800 119.551 3.249 RESID 237 (K): HA 4.304 4.304 3.845 0.459 RESID 237 (K): CA 51.609 51.609 57.287 -5.678 RESID 237 (K): H 8.362 8.362 7.968 0.394 RESID 238 (V): N 121.559 121.559 117.206 4.353 RESID 238 (V): HA 5.234 5.234 4.905 0.329 RESID 238 (V): CB 33.107 33.107 34.877 -1.770 RESID 238 (V): H 8.880 8.880 7.427 1.453 RESID 239 (F): N 127.003 127.003 125.626 1.377 RESID 239 (F): H 7.406 7.406 9.228 -1.822 RESID 240 (L): N 128.555 128.555 123.464 5.091 RESID 240 (L): HA 5.143 5.143 5.353 -0.210 RESID 240 (L): CA 49.556 49.556 54.248 -4.691 RESID 240 (L): CB 41.336 41.336 45.506 -4.170 RESID 240 (L): H 8.131 8.131 8.335 -0.204 RESID 241 (G): N 108.779 108.779 111.337 -2.558 RESID 241 (G): CA 41.260 41.260 46.044 -4.784 RESID 241 (G): H 9.078 9.078 8.485 0.593 RESID 242 (G): N 112.950 112.950 105.574 7.376 RESID 242 (G): CA 43.174 43.174 45.406 -2.232 RESID 242 (G): H 8.119 8.119 8.169 -0.050 RESID 243 (V): N 114.959 114.959 118.299 -3.340 RESID 243 (V): HA 3.950 3.950 4.467 -0.517 RESID 243 (V): CA 56.800 56.800 58.377 -1.577 RESID 243 (V): CB 28.034 28.034 32.177 -4.143 RESID 243 (V): H 7.480 7.480 7.420 0.060 RESID 244 (P): HA 3.801 3.801 4.456 -0.655 RESID 244 (P): CA 60.448 60.448 64.765 -4.317 RESID 245 (W): N 122.449 122.449 114.928 7.521 RESID 245 (W): HA 4.232 4.232 4.790 -0.558 RESID 245 (W): CA 55.336 55.336 55.407 -0.071 RESID 245 (W): CB 25.386 25.386 29.511 -4.125 RESID 245 (W): H 7.847 7.847 6.911 0.936 RESID 246 (D): N 116.494 116.494 123.562 -7.068 RESID 246 (D): HA 4.313 4.313 4.840 -0.527 RESID 246 (D): CA 49.500 49.500 54.222 -4.722 RESID 246 (D): CB 35.471 35.471 40.965 -5.494 RESID 246 (D): H 7.953 7.953 7.633 0.320 RESID 247 (I): N 122.767 122.767 121.081 1.686 RESID 247 (I): HA 4.058 4.058 4.071 -0.013 RESID 247 (I): CA 56.600 56.600 62.062 -5.462 RESID 247 (I): CB 36.332 36.332 37.015 -0.683 RESID 247 (I): H 7.077 7.077 8.357 -1.280 RESID 248 (T): N 112.724 112.724 108.807 3.917 RESID 248 (T): H 7.198 7.198 7.456 -0.258 RESID 249 (E): N 122.618 122.618 119.979 2.639 RESID 249 (E): HA 3.882 3.882 4.032 -0.150 RESID 249 (E): CA 58.000 58.000 57.869 0.131 RESID 249 (E): CB 27.030 27.030 27.953 -0.923 RESID 249 (E): H 9.308 9.308 8.487 0.821 RESID 250 (A): N 120.000 120.000 120.778 -0.778 RESID 250 (A): HA 4.008 4.008 4.179 -0.171 RESID 250 (A): CA 52.000 52.000 54.006 -2.006 RESID 250 (A): CB 15.057 15.057 18.200 -3.143 RESID 250 (A): H 8.484 8.484 7.995 0.489 RESID 251 (G): N 107.042 107.042 107.696 -0.654 RESID 251 (G): CA 44.257 44.257 46.544 -2.287 RESID 251 (G): H 7.841 7.841 7.782 0.059 RESID 252 (L): N 124.962 124.962 119.967 4.995 RESID 252 (L): HA 3.997 3.997 4.204 -0.207 RESID 252 (L): CA 55.660 55.660 56.658 -0.998 RESID 252 (L): CB 39.869 39.869 41.524 -1.655 RESID 252 (L): H 8.097 8.097 7.763 0.334 RESID 253 (V): N 121.233 121.233 120.384 0.849 RESID 253 (V): HA 3.403 3.403 2.923 0.480 RESID 253 (V): CA 64.418 64.418 66.530 -2.112 RESID 253 (V): CB 28.637 28.637 31.327 -2.690 RESID 253 (V): H 8.739 8.739 7.523 1.216 RESID 254 (N): N 116.255 116.255 114.319 1.936 RESID 254 (N): HA 4.215 4.215 4.471 -0.256 RESID 254 (N): CA 53.200 53.200 54.459 -1.259 RESID 254 (N): CB 35.334 35.334 37.935 -2.601 RESID 254 (N): H 8.414 8.414 7.721 0.693 RESID 255 (T): N 115.375 115.375 114.812 0.563 RESID 255 (T): HA 3.776 3.776 4.219 -0.443 RESID 255 (T): CA 63.571 63.571 64.721 -1.150 RESID 255 (T): CB 66.152 66.152 69.383 -3.231 RESID 255 (T): H 7.546 7.546 7.250 0.296 RESID 256 (F): N 115.027 115.027 115.097 -0.070 RESID 256 (F): CB 37.505 37.505 38.976 -1.471 RESID 256 (F): H 7.652 7.652 6.814 0.838 RESID 257 (R): N 121.388 121.388 121.803 -0.415 RESID 257 (R): HA 4.641 4.641 4.108 0.533 RESID 257 (R): CB 25.500 25.500 30.309 -4.809 RESID 257 (R): H 8.636 8.636 8.003 0.633 RESID 258 (V): N 116.444 116.444 116.478 -0.034 RESID 258 (V): HA 3.741 3.741 3.870 -0.129 RESID 258 (V): CA 60.412 60.412 64.484 -4.072 RESID 258 (V): CB 27.681 27.681 31.313 -3.632 RESID 258 (V): H 6.779 6.779 7.875 -1.096 RESID 259 (F): N 119.712 119.712 114.752 4.960 RESID 259 (F): HA 4.460 4.460 4.828 -0.368 RESID 259 (F): CB 35.648 35.648 39.843 -4.196 RESID 259 (F): H 7.583 7.583 7.067 0.516 RESID 260 (G): N 110.209 110.209 107.679 2.530 RESID 260 (G): CA 41.405 41.405 43.540 -2.135 RESID 260 (G): H 7.589 7.589 6.999 0.590 RESID 261 (S): N 113.085 113.085 115.226 -2.141 RESID 261 (S): HA 4.257 4.257 5.079 -0.822 RESID 261 (S): CA 57.130 57.130 57.741 -0.611 RESID 261 (S): CB 60.391 60.391 62.806 -2.415 RESID 261 (S): H 8.002 8.002 8.481 -0.479 RESID 262 (L): N 124.036 124.036 118.323 5.713 RESID 262 (L): CB 41.152 41.152 45.543 -4.391 RESID 262 (L): H 8.232 8.232 7.750 0.482 RESID 263 (S): N 114.139 114.139 112.856 1.283 RESID 263 (S): HA 4.404 4.404 4.805 -0.401 RESID 263 (S): CA 54.057 54.057 57.229 -3.172 RESID 263 (S): CB 62.986 62.986 66.442 -3.456 RESID 263 (S): H 8.018 8.018 8.117 -0.099 RESID 264 (V): N 120.516 120.516 121.540 -1.024 RESID 264 (V): HA 4.607 4.607 5.076 -0.469 RESID 264 (V): CB 31.290 31.290 34.605 -3.315 RESID 264 (V): H 8.483 8.483 8.510 -0.027 RESID 265 (E): N 124.416 124.416 128.411 -3.995 RESID 265 (E): HA 4.359 4.359 4.941 -0.582 RESID 265 (E): CA 51.600 51.600 56.189 -4.589 RESID 265 (E): CB 31.000 31.000 33.807 -2.807 RESID 265 (E): H 8.766 8.766 8.605 0.161 RESID 268 (G): N 111.903 111.903 107.076 4.827 RESID 268 (G): H 8.817 8.817 8.669 0.148 RESID 269 (K): N 125.582 125.582 119.864 5.718 RESID 269 (K): HA 3.926 3.926 4.737 -0.811 RESID 269 (K): CA 55.757 55.757 55.733 0.024 RESID 269 (K): H 7.822 7.822 7.973 -0.151 RESID 270 (D): N 116.649 116.649 118.100 -1.451 RESID 270 (D): HA 4.444 4.444 4.728 -0.284 RESID 270 (D): CA 50.535 50.535 53.845 -3.310 RESID 270 (D): CB 37.500 37.500 42.472 -4.972 RESID 270 (D): H 8.057 8.057 7.865 0.192 RESID 271 (G): N 109.457 109.457 108.706 0.751 RESID 271 (G): CA 43.301 43.301 45.309 -2.007 RESID 271 (G): H 7.676 7.676 8.310 -0.634 RESID 272 (K): N 125.251 125.251 117.913 7.338 RESID 272 (K): HA 3.957 3.957 4.252 -0.295 RESID 272 (K): CA 54.500 54.500 56.964 -2.464 RESID 272 (K): CB 30.225 30.225 33.442 -3.217 RESID 272 (K): H 8.541 8.541 8.239 0.302 RESID 273 (H): N 117.100 117.100 117.185 -0.085 RESID 273 (H): HA 5.104 5.104 4.938 0.166 RESID 273 (H): CA 50.422 50.422 52.034 -1.612 RESID 273 (H): CB 27.157 27.157 28.327 -1.170 RESID 273 (H): H 8.300 8.300 7.890 0.410 RESID 274 (P): CB 29.097 29.097 32.066 -2.969 RESID 275 (R): N 119.291 119.291 121.093 -1.802 RESID 275 (R): HA 4.483 4.483 4.659 -0.176 RESID 275 (R): CB 28.772 28.772 31.547 -2.775 RESID 275 (R): H 8.462 8.462 8.143 0.319 RESID 276 (C): N 118.200 118.200 118.974 -0.774 RESID 276 (C): CB 26.419 26.419 28.063 -1.644 RESID 276 (C): H 7.761 7.761 8.069 -0.308 RESID 277 (P): HA 4.109 4.109 4.646 -0.537 RESID 277 (P): CA 60.725 60.725 61.889 -1.164 RESID 279 (K): N 118.721 118.721 118.883 -0.162 RESID 279 (K): CB 30.831 30.831 34.056 -3.225 RESID 279 (K): H 7.631 7.631 7.408 0.223 RESID 280 (G): N 107.027 107.027 107.259 -0.232 RESID 280 (G): H 7.666 7.666 8.748 -1.082 RESID 281 (Y): N 116.436 116.436 116.755 -0.319 RESID 281 (Y): HA 5.322 5.322 5.074 0.248 RESID 281 (Y): CA 52.118 52.118 55.674 -3.556 RESID 281 (Y): CB 38.957 38.957 41.171 -2.214 RESID 281 (Y): H 6.933 6.933 7.199 -0.266 RESID 282 (V): N 113.158 113.158 113.071 0.087 RESID 282 (V): CB 32.278 32.278 33.983 -1.705 RESID 282 (V): H 8.070 8.070 8.637 -0.567 RESID 283 (Y): N 117.748 117.748 115.714 2.034 RESID 283 (Y): CB 38.000 38.000 41.577 -3.577 RESID 283 (Y): H 8.730 8.730 7.668 1.062 RESID 284 (L): N 120.239 120.239 121.026 -0.787 RESID 284 (L): CB 39.032 39.032 43.770 -4.737 RESID 284 (L): H 8.609 8.609 8.760 -0.151 RESID 285 (V): N 122.272 122.272 117.120 5.152 RESID 285 (V): HA 3.995 3.995 4.398 -0.403 RESID 285 (V): CA 58.300 58.300 59.810 -1.510 RESID 285 (V): CB 28.109 28.109 33.989 -5.880 RESID 285 (V): H 8.476 8.476 8.432 0.044 RESID 286 (F): N 128.522 128.522 118.678 9.844 RESID 286 (F): CB 36.752 36.752 38.468 -1.716 RESID 286 (F): H 8.632 8.632 8.408 0.224 RESID 287 (E): N 120.283 120.283 122.179 -1.896 RESID 287 (E): HA 3.922 3.922 4.004 -0.082 RESID 287 (E): CA 56.105 56.105 55.507 0.598 RESID 287 (E): CB 27.479 27.479 29.807 -2.328 RESID 287 (E): H 7.759 7.759 7.645 0.114 RESID 288 (L): N 116.969 116.969 121.408 -4.439 RESID 288 (L): HA 4.698 4.698 4.708 -0.010 RESID 288 (L): CB 42.332 42.332 42.337 -0.005 RESID 288 (L): H 8.334 8.334 8.253 0.081 RESID 289 (E): N 126.093 126.093 118.666 7.427 RESID 289 (E): HA 3.700 3.700 4.444 -0.745 RESID 289 (E): CA 57.392 57.392 57.241 0.151 RESID 289 (E): CB 25.459 25.459 31.991 -6.532 RESID 289 (E): H 8.531 8.531 7.633 0.898 RESID 290 (K): N 117.668 117.668 119.651 -1.983 RESID 290 (K): HA 3.767 3.767 4.226 -0.459 RESID 290 (K): CA 55.988 55.988 59.086 -3.098 RESID 290 (K): CB 28.619 28.619 32.446 -3.827 RESID 290 (K): H 8.156 8.156 8.449 -0.293 RESID 291 (S): N 116.698 116.698 113.801 2.897 RESID 291 (S): HA 3.907 3.907 4.585 -0.678 RESID 291 (S): CA 58.720 58.720 59.521 -0.801 RESID 291 (S): CB 60.000 60.000 63.556 -3.556 RESID 291 (S): H 7.469 7.469 8.413 -0.944 RESID 292 (V): N 121.069 121.069 119.502 1.567 RESID 292 (V): HA 2.578 2.578 3.746 -1.168 RESID 292 (V): CA 63.360 63.360 64.340 -0.980 RESID 292 (V): CB 28.330 28.330 31.065 -2.735 RESID 292 (V): H 6.979 6.979 7.044 -0.065 RESID 293 (R): N 117.043 117.043 120.840 -3.797 RESID 293 (R): HA 3.327 3.327 3.909 -0.582 RESID 293 (R): CA 57.064 57.064 59.572 -2.508 RESID 293 (R): CB 26.557 26.557 30.409 -3.852 RESID 293 (R): H 6.697 6.697 7.428 -0.731 RESID 294 (S): N 115.787 115.787 113.210 2.577 RESID 294 (S): HA 4.024 4.024 4.328 -0.304 RESID 294 (S): CA 58.715 58.715 60.949 -2.234 RESID 294 (S): CB 59.891 59.891 63.395 -3.504 RESID 294 (S): H 7.754 7.754 7.753 0.001 RESID 295 (L): N 125.452 125.452 121.080 4.372 RESID 295 (L): HA 2.587 2.587 4.114 -1.527 RESID 295 (L): CA 54.505 54.505 57.194 -2.689 RESID 295 (L): CB 37.195 37.195 41.896 -4.701 RESID 295 (L): H 7.498 7.498 7.403 0.095 RESID 296 (L): N 117.897 117.897 112.506 5.391 RESID 296 (L): HA 3.615 3.615 4.387 -0.772 RESID 296 (L): CA 55.000 55.000 55.365 -0.365 RESID 296 (L): CB 36.579 36.579 40.945 -4.366 RESID 296 (L): H 7.912 7.912 7.283 0.629 RESID 297 (Q): N 117.700 117.700 117.461 0.239 RESID 297 (Q): HA 4.035 4.035 4.388 -0.353 RESID 297 (Q): CA 55.067 55.067 56.980 -1.913 RESID 297 (Q): CB 25.551 25.551 29.163 -3.612 RESID 297 (Q): H 7.425 7.425 7.527 -0.102 RESID 298 (A): N 121.364 121.364 120.886 0.478 RESID 298 (A): HA 4.517 4.517 4.503 0.014 RESID 298 (A): CA 49.605 49.605 53.175 -3.570 RESID 298 (A): CB 17.166 17.166 19.690 -2.524 RESID 298 (A): H 7.457 7.457 7.789 -0.332 RESID 299 (C): N 117.683 117.683 117.516 0.167 RESID 299 (C): HA 4.891 4.891 4.765 0.126 RESID 299 (C): H 7.300 7.300 7.502 -0.202 RESID 300 (S): N 118.007 118.007 113.867 4.140 RESID 300 (S): CB 61.478 61.478 64.946 -3.468 RESID 300 (S): H 9.383 9.383 8.456 0.927 RESID 301 (H): N 120.843 120.843 119.650 1.193 RESID 301 (H): HA 4.989 4.989 4.641 0.348 RESID 301 (H): CA 52.766 52.766 55.613 -2.847 RESID 301 (H): CB 28.152 28.152 32.767 -4.615 RESID 301 (H): H 8.381 8.381 8.566 -0.185 RESID 302 (D): N 125.287 125.287 122.755 2.532 RESID 302 (D): HA 4.817 4.817 4.780 0.037 RESID 302 (D): CA 48.413 48.413 51.752 -3.339 RESID 302 (D): CB 38.405 38.405 43.276 -4.871 RESID 302 (D): H 8.505 8.505 7.192 1.313 RESID 303 (P): HA 4.278 4.278 4.676 -0.398 RESID 303 (P): CA 60.652 60.652 63.313 -2.662 RESID 303 (P): CB 29.066 29.066 31.760 -2.694 RESID 304 (L): N 120.962 120.962 115.872 5.090 RESID 304 (L): HA 4.224 4.224 4.229 -0.005 RESID 304 (L): CA 51.800 51.800 55.048 -3.248 RESID 304 (L): CB 38.729 38.729 40.608 -1.879 RESID 304 (L): H 8.142 8.142 7.475 0.667 RESID 305 (S): N 117.041 117.041 113.262 3.779 RESID 305 (S): CB 60.600 60.600 63.080 -2.480 RESID 305 (S): H 7.552 7.552 8.327 -0.775 RESID 306 (P): HA 4.289 4.289 4.505 -0.216 RESID 306 (P): CA 61.348 61.348 64.046 -2.698 RESID 306 (P): CB 28.936 28.936 32.072 -3.136 RESID 307 (D): N 117.212 117.212 116.740 0.472 RESID 307 (D): HA 4.448 4.448 4.815 -0.367 RESID 307 (D): CA 51.351 51.351 54.181 -2.830 RESID 307 (D): CB 38.105 38.105 43.004 -4.899 RESID 307 (D): H 7.952 7.952 7.788 0.164 RESID 308 (G): N 108.572 108.572 105.995 2.577 RESID 308 (G): CA 43.120 43.120 45.456 -2.336 RESID 308 (G): H 7.953 7.953 7.774 0.179 RESID 309 (L): N 121.447 121.447 120.568 0.879 RESID 309 (L): HA 4.311 4.311 4.685 -0.374 RESID 309 (L): CA 51.650 51.650 53.073 -1.423 RESID 309 (L): CB 39.532 39.532 44.648 -5.116 RESID 309 (L): H 7.780 7.780 7.565 0.215 RESID 310 (S): N 116.971 116.971 120.905 -3.934 RESID 310 (S): HA 4.406 4.406 4.521 -0.115 RESID 310 (S): CA 55.048 55.048 59.963 -4.915 RESID 310 (S): CB 61.180 61.180 64.201 -3.021 RESID 310 (S): H 8.039 8.039 8.854 -0.815 RESID 311 (E): N 122.896 122.896 118.719 4.177 RESID 311 (E): CB 29.305 29.305 33.335 -4.030 RESID 311 (E): H 8.209 8.209 7.896 0.313 RESID 312 (Y): N 122.736 122.736 118.314 4.422 RESID 312 (Y): HA 5.114 5.114 4.857 0.257 RESID 312 (Y): CA 54.166 54.166 57.301 -3.135 RESID 312 (Y): CB 37.905 37.905 41.073 -3.168 RESID 312 (Y): H 8.540 8.540 8.194 0.346 RESID 313 (Y): N 118.915 118.915 116.409 2.506 RESID 313 (Y): HA 5.110 5.110 5.388 -0.278 RESID 313 (Y): CA 54.492 54.492 56.951 -2.459 RESID 313 (Y): H 8.616 8.616 8.732 -0.116 RESID 314 (F): N 125.367 125.367 119.718 5.649 RESID 314 (F): HA 5.546 5.546 4.977 0.569 RESID 314 (F): CA 54.083 54.083 57.071 -2.988 RESID 314 (F): H 9.480 9.480 8.737 0.743 RESID 315 (K): N 127.412 127.412 123.657 3.755 RESID 315 (K): HA 4.969 4.969 4.497 0.472 RESID 315 (K): CA 53.717 53.717 54.656 -0.939 RESID 315 (K): CB 30.210 30.210 33.702 -3.492 RESID 315 (K): H 7.404 7.404 7.861 -0.457 RESID 316 (M): N 122.537 122.537 117.228 5.309 RESID 316 (M): CB 33.595 33.595 33.408 0.187 RESID 316 (M): H 8.668 8.668 8.739 -0.071 RESID 317 (S): N 115.991 115.991 119.577 -3.586 RESID 317 (S): HA 4.811 4.811 4.761 0.050 RESID 317 (S): CA 54.400 54.400 58.619 -4.219 RESID 317 (S): CB 62.700 62.700 64.282 -1.582 RESID 317 (S): H 8.261 8.261 8.324 -0.063 RESID 318 (S): N 119.351 119.351 118.484 0.867 RESID 318 (S): H 8.712 8.712 8.917 -0.205 RESID 320 (R): N 116.241 116.241 116.965 -0.724 RESID 320 (R): HA 4.173 4.173 4.114 0.059 RESID 320 (R): CA 53.343 53.343 58.015 -4.672 RESID 320 (R): CB 26.678 26.678 30.090 -3.412 RESID 320 (R): H 8.467 8.467 8.087 0.380 RESID 321 (M): N 119.464 119.464 111.653 7.811 RESID 321 (M): CB 30.305 30.305 34.246 -3.941 RESID 321 (M): H 7.657 7.657 7.750 -0.093 RESID 322 (R): N 123.100 123.100 122.657 0.443 RESID 322 (R): H 8.239 8.239 8.268 -0.029 RESID 323 (C): N 119.900 119.900 121.537 -1.637 RESID 323 (C): HA 4.062 4.062 4.594 -0.532 RESID 323 (C): CA 55.848 55.848 59.227 -3.379 RESID 323 (C): CB 24.344 24.344 29.179 -4.835 RESID 323 (C): H 8.335 8.335 8.790 -0.455 RESID 324 (K): N 126.400 126.400 121.488 4.912 RESID 324 (K): HA 4.339 4.339 4.681 -0.342 RESID 324 (K): CA 51.770 51.770 55.486 -3.716 RESID 324 (K): CB 31.952 31.952 34.891 -2.939 RESID 324 (K): H 8.687 8.687 8.199 0.488 RESID 325 (E): N 126.339 126.339 119.811 6.528 RESID 325 (E): CB 27.457 27.457 31.492 -4.035 RESID 325 (E): H 8.612 8.612 8.423 0.189 RESID 326 (V): N 124.540 124.540 114.270 10.270 RESID 326 (V): HA 4.598 4.598 4.465 0.133 RESID 326 (V): CB 31.062 31.062 34.556 -3.494 RESID 326 (V): H 9.125 9.125 8.837 0.288 RESID 327 (Q): N 126.554 126.554 121.632 4.922 RESID 327 (Q): CB 26.648 26.648 31.447 -4.799 RESID 327 (Q): H 8.843 8.843 8.971 -0.128 RESID 328 (V): N 128.378 128.378 123.551 4.827 RESID 328 (V): CB 28.740 28.740 35.024 -6.284 RESID 328 (V): H 8.404 8.404 8.449 -0.045 RESID 329 (I): N 127.033 127.033 124.702 2.331 RESID 329 (I): HA 5.034 5.034 4.700 0.334 RESID 329 (I): CB 35.900 35.900 41.876 -5.976 RESID 329 (I): H 9.475 9.475 8.191 1.284 RESID 330 (P): HA 5.209 5.209 4.808 0.401 RESID 330 (P): CA 59.600 59.600 62.163 -2.563 RESID 331 (W): N 120.805 120.805 122.043 -1.238 RESID 331 (W): CB 29.589 29.589 31.098 -1.509 RESID 331 (W): H 10.250 10.250 8.399 1.851 RESID 332 (V): N 130.500 130.500 127.862 2.638 RESID 332 (V): HA 4.886 4.886 4.524 0.362 RESID 332 (V): CA 57.871 57.871 60.939 -3.068 RESID 332 (V): CB 28.900 28.900 33.545 -4.646 RESID 332 (V): H 7.842 7.842 8.694 -0.852 RESID 333 (L): N 125.955 125.955 129.801 -3.846 RESID 333 (L): HA 4.080 4.080 4.237 -0.157 RESID 333 (L): CA 55.500 55.500 58.418 -2.918 RESID 333 (L): CB 37.573 37.573 42.276 -4.703 RESID 333 (L): H 8.452 8.452 9.039 -0.587 RESID 334 (A): N 120.741 120.741 118.419 2.322 RESID 334 (A): HA 4.096 4.096 4.342 -0.246 RESID 334 (A): CA 51.210 51.210 53.860 -2.650 RESID 334 (A): CB 15.908 15.908 18.099 -2.191 RESID 334 (A): H 7.952 7.952 8.552 -0.600 RESID 335 (D): N 116.263 116.263 117.410 -1.147 RESID 335 (D): HA 4.921 4.921 4.467 0.454 RESID 335 (D): CA 52.320 52.320 56.367 -4.046 RESID 335 (D): H 7.677 7.677 8.354 -0.677 RESID 336 (S): N 113.949 113.949 114.339 -0.390 RESID 336 (S): CB 61.415 61.415 65.621 -4.206 RESID 336 (S): H 7.891 7.891 8.075 -0.184 RESID 337 (N): N 117.100 117.100 120.307 -3.207 RESID 337 (N): HA 5.250 5.250 5.623 -0.373 RESID 337 (N): CA 50.433 50.433 53.448 -3.015 RESID 337 (N): CB 41.491 41.491 42.944 -1.453 RESID 337 (N): H 7.434 7.434 8.128 -0.694 RESID 338 (F): N 121.800 121.800 121.768 0.032 RESID 338 (F): CB 38.609 38.609 43.386 -4.777 RESID 338 (F): H 8.619 8.619 8.244 0.375 RESID 339 (V): N 127.256 127.256 117.577 9.679 RESID 339 (V): HA 4.056 4.056 4.521 -0.465 RESID 339 (V): CA 57.700 57.700 60.167 -2.467 RESID 339 (V): CB 30.120 30.120 34.499 -4.379 RESID 339 (V): H 7.764 7.764 7.483 0.281 RESID 340 (R): N 126.521 126.521 123.817 2.704 RESID 340 (R): HA 3.806 3.806 4.447 -0.641 RESID 340 (R): CA 54.556 54.556 55.116 -0.560 RESID 340 (R): CB 28.252 28.252 30.466 -2.214 RESID 340 (R): H 7.732 7.732 8.449 -0.717 RESID 341 (S): N 112.448 112.448 114.000 -1.552 RESID 341 (S): HA 4.809 4.809 4.882 -0.073 RESID 341 (S): CA 51.743 51.743 54.813 -3.070 RESID 341 (S): CB 61.450 61.450 64.749 -3.299 RESID 341 (S): H 7.501 7.501 7.635 -0.134 RESID 342 (P): HA 4.146 4.146 4.532 -0.386 RESID 342 (P): CA 60.820 60.820 63.534 -2.714 RESID 342 (P): CB 29.078 29.078 31.583 -2.505 RESID 343 (S): N 113.854 113.854 113.912 -0.058 RESID 343 (S): HA 4.182 4.182 4.660 -0.478 RESID 343 (S): CA 55.912 55.912 56.684 -0.772 RESID 343 (S): CB 57.500 57.500 65.584 -8.084 RESID 343 (S): H 8.012 8.012 7.517 0.495 RESID 344 (Q): HA 3.729 3.729 4.402 -0.673 RESID 344 (Q): CA 54.023 54.023 56.302 -2.279 RESID 345 (R): N 122.400 122.400 125.396 -2.996 RESID 345 (R): HA 4.128 4.128 4.662 -0.534 RESID 345 (R): CA 52.652 52.652 55.608 -2.956 RESID 345 (R): CB 28.152 28.152 32.094 -3.942 RESID 345 (R): H 8.146 8.146 8.584 -0.438 RESID 346 (L): N 126.187 126.187 120.591 5.596 RESID 346 (L): HA 4.087 4.087 4.535 -0.448 RESID 346 (L): CA 50.752 50.752 54.154 -3.402 RESID 346 (L): CB 37.727 37.727 44.753 -7.026 RESID 346 (L): H 8.394 8.394 8.178 0.216 RESID 347 (D): N 125.035 125.035 120.141 4.894 RESID 347 (D): HA 3.891 3.891 4.913 -1.022 RESID 347 (D): CA 48.457 48.457 51.571 -3.114 RESID 347 (D): CB 39.439 39.439 42.438 -2.999 RESID 347 (D): H 7.647 7.647 8.370 -0.723 RESID 348 (P): HA 4.007 4.007 4.713 -0.706 RESID 348 (P): CA 62.347 62.347 63.850 -1.503 RESID 349 (S): N 113.510 113.510 114.356 -0.846 RESID 349 (S): HA 4.175 4.175 4.619 -0.444 RESID 349 (S): CA 57.172 57.172 58.351 -1.179 RESID 349 (S): H 8.291 8.291 8.838 -0.547 RESID 350 (R): N 120.040 120.040 122.115 -2.075 RESID 350 (R): HA 3.622 3.622 4.772 -1.150 RESID 350 (R): CA 51.600 51.600 55.741 -4.141 RESID 350 (R): CB 27.914 27.914 31.806 -3.892 RESID 350 (R): H 7.203 7.203 8.038 -0.835 RESID 351 (T): N 118.200 118.200 114.038 4.162 RESID 351 (T): HA 4.510 4.510 4.854 -0.344 RESID 351 (T): CA 58.805 58.805 60.363 -1.558 RESID 351 (T): CB 67.675 67.675 69.228 -1.552 RESID 351 (T): H 7.157 7.157 8.305 -1.148 RESID 352 (V): N 118.051 118.051 119.145 -1.094 RESID 352 (V): HA 5.066 5.066 4.271 0.795 RESID 352 (V): CA 55.550 55.550 61.053 -5.503 RESID 352 (V): CB 30.362 30.362 32.174 -1.812 RESID 352 (V): H 9.381 9.381 7.439 1.942 RESID 353 (F): N 124.450 124.450 125.408 -0.958 RESID 353 (F): HA 4.925 4.925 4.743 0.182 RESID 353 (F): CA 53.600 53.600 58.871 -5.271 RESID 353 (F): CB 38.992 38.992 40.779 -1.787 RESID 353 (F): H 9.310 9.310 8.201 1.109 RESID 354 (V): N 126.588 126.588 124.216 2.372 RESID 354 (V): CB 29.794 29.794 35.924 -6.130 RESID 354 (V): H 8.226 8.226 7.880 0.346 RESID 355 (G): N 113.064 113.064 112.645 0.419 RESID 355 (G): CA 40.400 40.400 44.931 -4.531 RESID 355 (G): H 8.953 8.953 8.700 0.253 RESID 356 (A): N 119.100 119.100 120.826 -1.726 RESID 356 (A): HA 3.867 3.867 3.974 -0.107 RESID 356 (A): CA 49.376 49.376 53.016 -3.640 RESID 356 (A): CB 13.912 13.912 17.321 -3.409 RESID 356 (A): H 8.297 8.297 8.388 -0.091 RESID 357 (L): N 114.579 114.579 118.469 -3.890 RESID 357 (L): HA 3.568 3.568 4.382 -0.814 RESID 357 (L): CA 52.572 52.572 53.852 -1.280 RESID 357 (L): CB 39.000 39.000 42.566 -3.566 RESID 357 (L): H 7.797 7.797 7.704 0.093 RESID 359 (G): N 116.445 116.445 106.204 10.241 RESID 359 (G): CA 43.900 43.900 45.258 -1.359 RESID 359 (G): H 8.041 8.041 8.555 -0.514 RESID 360 (M): N 119.793 119.793 112.886 6.907 RESID 360 (M): CB 29.357 29.357 33.107 -3.750 RESID 360 (M): H 9.831 9.831 7.535 2.296 RESID 361 (L): N 118.702 118.702 123.814 -5.112 RESID 361 (L): CB 39.959 39.959 43.583 -3.623 RESID 361 (L): H 7.428 7.428 7.774 -0.346 RESID 362 (N): N 117.397 117.397 118.825 -1.428 RESID 362 (N): CB 36.157 36.157 40.212 -4.055 RESID 362 (N): H 7.258 7.258 7.858 -0.600 RESID 363 (A): N 122.300 122.300 120.649 1.651 RESID 363 (A): CB 14.500 14.500 18.606 -4.106 RESID 363 (A): H 8.303 8.303 8.174 0.129 RESID 364 (E): N 119.315 119.315 118.589 0.726 RESID 364 (E): HA 2.756 2.756 2.987 -0.231 RESID 364 (E): CA 56.290 56.290 58.213 -1.923 RESID 364 (E): CB 24.819 24.819 29.196 -4.377 RESID 364 (E): H 8.105 8.105 7.816 0.289 RESID 365 (A): N 120.919 120.919 121.404 -0.485 RESID 365 (A): HA 3.507 3.507 4.090 -0.583 RESID 365 (A): CA 52.305 52.305 54.296 -1.991 RESID 365 (A): CB 16.307 16.307 18.605 -2.298 RESID 365 (A): H 7.828 7.828 7.392 0.436 RESID 366 (L): N 117.679 117.679 120.224 -2.545 RESID 366 (L): HA 3.515 3.515 3.992 -0.477 RESID 366 (L): CA 54.761 54.761 57.527 -2.766 RESID 366 (L): CB 39.200 39.200 42.026 -2.826 RESID 366 (L): H 7.688 7.688 7.611 0.077 RESID 367 (A): N 117.600 117.600 119.541 -1.941 RESID 367 (A): HA 3.534 3.534 4.006 -0.472 RESID 367 (A): CA 51.844 51.844 54.404 -2.560 RESID 367 (A): CB 15.450 15.450 18.218 -2.768 RESID 367 (A): H 7.969 7.969 7.861 0.108 RESID 368 (A): N 121.177 121.177 121.830 -0.653 RESID 368 (A): HA 3.716 3.716 4.042 -0.326 RESID 368 (A): CA 52.237 52.237 54.761 -2.524 RESID 368 (A): CB 14.735 14.735 18.224 -3.489 RESID 368 (A): H 7.736 7.736 7.356 0.380 RESID 369 (I): N 118.905 118.905 118.288 0.617 RESID 369 (I): HA 2.305 2.305 3.487 -1.182 RESID 369 (I): CA 61.408 61.408 65.238 -3.830 RESID 369 (I): CB 35.174 35.174 37.950 -2.776 RESID 369 (I): H 7.819 7.819 7.353 0.466 RESID 370 (L): N 115.991 115.991 117.474 -1.483 RESID 370 (L): HA 3.921 3.921 3.732 0.189 RESID 370 (L): CA 56.305 56.305 56.429 -0.124 RESID 370 (L): H 7.463 7.463 7.588 -0.125 RESID 371 (N): N 121.551 121.551 115.748 5.803 RESID 371 (N): HA 4.151 4.151 4.482 -0.331 RESID 371 (N): CA 55.000 55.000 54.620 0.381 RESID 371 (N): H 8.662 8.662 8.120 0.542 RESID 372 (D): N 122.300 122.300 118.853 3.447 RESID 372 (D): HA 4.279 4.279 4.515 -0.236 RESID 372 (D): CA 54.200 54.200 55.409 -1.209 RESID 372 (D): CB 37.511 37.511 41.539 -4.028 RESID 372 (D): H 8.388 8.388 7.535 0.853 RESID 373 (L): N 115.880 115.880 120.223 -4.343 RESID 373 (L): HA 3.859 3.859 3.993 -0.134 RESID 373 (L): CA 53.800 53.800 56.493 -2.693 RESID 373 (L): CB 38.730 38.730 42.198 -3.468 RESID 373 (L): H 7.095 7.095 7.241 -0.146 RESID 374 (F): N 115.377 115.377 110.457 4.920 RESID 374 (F): HA 4.155 4.155 4.650 -0.495 RESID 374 (F): CA 54.750 54.750 56.863 -2.113 RESID 374 (F): H 8.142 8.142 6.823 1.319 RESID 375 (G): N 111.480 111.480 109.437 2.043 RESID 375 (G): CA 41.382 41.382 45.147 -3.765 RESID 375 (G): H 8.154 8.154 7.151 1.003 RESID 376 (G): N 99.757 99.757 106.531 -6.774 RESID 376 (G): CA 44.360 44.360 44.774 -0.414 RESID 376 (G): H 7.762 7.762 8.646 -0.884 RESID 377 (V): N 120.698 120.698 116.173 4.525 RESID 377 (V): HA 3.596 3.596 4.613 -1.017 RESID 377 (V): CA 62.152 62.152 60.784 1.368 RESID 377 (V): CB 29.000 29.000 33.946 -4.946 RESID 377 (V): H 8.092 8.092 7.451 0.641 RESID 378 (V): N 120.667 120.667 118.541 2.126 RESID 378 (V): HA 4.344 4.344 4.563 -0.219 RESID 378 (V): CA 58.652 58.652 62.571 -3.919 RESID 378 (V): CB 30.509 30.509 35.245 -4.736 RESID 378 (V): H 8.678 8.678 8.115 0.563 RESID 379 (Y): N 123.434 123.434 120.297 3.137 RESID 379 (Y): HA 5.514 5.514 5.357 0.157 RESID 379 (Y): CA 53.800 53.800 57.013 -3.213 RESID 379 (Y): CB 40.805 40.805 42.264 -1.459 RESID 379 (Y): H 7.306 7.306 7.951 -0.645 RESID 380 (A): N 128.804 128.804 123.272 5.532 RESID 380 (A): HA 4.768 4.768 4.624 0.144 RESID 380 (A): CA 48.025 48.025 50.901 -2.876 RESID 380 (A): CB 21.650 21.650 22.656 -1.006 RESID 380 (A): H 8.063 8.063 8.136 -0.073 RESID 381 (G): N 107.523 107.523 108.743 -1.220 RESID 381 (G): CA 41.262 41.262 44.715 -3.453 RESID 381 (G): H 8.706 8.706 8.293 0.413 RESID 382 (I): HA 4.034 4.034 4.128 -0.094 RESID 382 (I): CA 55.952 55.952 59.004 -3.052 RESID 382 (I): CB 35.752 35.752 38.707 -2.955 RESID 383 (D): N 128.890 128.890 128.415 0.475 RESID 383 (D): HA 4.123 4.123 4.662 -0.539 RESID 383 (D): CA 55.300 55.300 53.450 1.850 RESID 383 (D): CB 37.305 37.305 40.039 -2.734 RESID 383 (D): H 8.729 8.729 8.381 0.348 RESID 384 (T): N 112.389 112.389 114.836 -2.447 RESID 384 (T): HA 4.715 4.715 4.201 0.514 RESID 384 (T): CA 56.409 56.409 62.223 -5.814 RESID 384 (T): CB 70.248 70.248 69.479 0.769 RESID 384 (T): H 8.346 8.346 7.730 0.616 RESID 385 (D): N 121.391 121.391 120.841 0.550 RESID 385 (D): CB 38.550 38.550 42.990 -4.440 RESID 385 (D): H 8.505 8.505 8.079 0.426 RESID 386 (K): CB 28.178 28.178 30.533 -2.355 RESID 387 (H): N 119.636 119.636 117.938 1.698 RESID 387 (H): HA 4.010 4.010 4.082 -0.072 RESID 387 (H): CA 53.600 53.600 57.055 -3.455 RESID 387 (H): H 8.032 8.032 8.521 -0.489 RESID 388 (K): N 119.631 119.631 118.757 0.874 RESID 388 (K): CB 26.532 26.532 32.853 -6.322 RESID 388 (K): H 8.722 8.722 7.465 1.257 RESID 389 (Y): N 122.155 122.155 114.005 8.150 RESID 389 (Y): CB 39.577 39.577 35.188 4.389 RESID 389 (Y): H 8.009 8.009 8.301 -0.292 RESID 390 (P): CB 30.051 30.051 32.431 -2.380 RESID 391 (I): N 113.592 113.592 116.312 -2.720 RESID 391 (I): HA 4.144 4.144 3.887 0.257 RESID 391 (I): CA 60.021 60.021 61.737 -1.716 RESID 391 (I): H 7.308 7.308 8.536 -1.228 RESID 392 (G): N 110.863 110.863 105.330 5.533 RESID 392 (G): CA 43.165 43.165 45.298 -2.133 RESID 392 (G): H 8.098 8.098 8.324 -0.226 RESID 393 (S): N 111.682 111.682 113.779 -2.097 RESID 393 (S): HA 5.218 5.218 5.491 -0.273 RESID 393 (S): CA 53.762 53.762 56.604 -2.842 RESID 393 (S): CB 64.965 64.965 65.986 -1.021 RESID 393 (S): H 7.053 7.053 7.563 -0.510 RESID 394 (G): N 110.075 110.075 107.869 2.206 RESID 394 (G): CA 42.752 42.752 45.674 -2.922 RESID 394 (G): H 8.951 8.951 8.038 0.913 RESID 395 (R): N 120.028 120.028 117.341 2.687 RESID 395 (R): HA 5.496 5.496 5.128 0.368 RESID 395 (R): CA 51.392 51.392 54.712 -3.320 RESID 395 (R): CB 31.181 31.181 34.645 -3.464 RESID 395 (R): H 9.049 9.049 8.845 0.204 RESID 396 (V): N 119.901 119.901 118.875 1.026 RESID 396 (V): HA 5.513 5.513 4.409 1.104 RESID 396 (V): CA 58.482 58.482 60.249 -1.767 RESID 396 (V): CB 32.700 32.700 36.364 -3.664 RESID 396 (V): H 8.331 8.331 8.580 -0.249 RESID 397 (T): N 124.626 124.626 125.860 -1.234 RESID 397 (T): CB 67.965 67.965 69.834 -1.869 RESID 397 (T): H 8.740 8.740 8.517 0.223 RESID 398 (F): N 126.000 126.000 124.796 1.204 RESID 398 (F): HA 5.518 5.518 4.842 0.676 RESID 398 (F): CA 53.898 53.898 55.699 -1.801 RESID 398 (F): CB 40.472 40.472 41.474 -1.002 RESID 398 (F): H 8.710 8.710 8.236 0.474 RESID 399 (N): N 116.947 116.947 116.701 0.246 RESID 399 (N): CB 35.503 35.503 41.668 -6.165 RESID 399 (N): H 9.754 9.754 8.602 1.152 RESID 400 (N): N 112.569 112.569 117.684 -5.115 RESID 400 (N): HA 4.885 4.885 5.009 -0.124 RESID 400 (N): CA 49.692 49.692 52.599 -2.907 RESID 400 (N): H 7.368 7.368 7.754 -0.386 RESID 401 (Q): N 123.400 123.400 120.047 3.353 RESID 401 (Q): H 9.082 9.082 8.757 0.325 RESID 402 (R): N 121.621 121.621 117.796 3.825 RESID 402 (R): HA 3.858 3.858 4.038 -0.180 RESID 402 (R): CA 57.262 57.262 58.734 -1.472 RESID 402 (R): CB 26.200 26.200 28.951 -2.751 RESID 402 (R): H 8.166 8.166 8.584 -0.418 RESID 403 (S): N 118.874 118.874 114.909 3.965 RESID 403 (S): HA 3.747 3.747 3.289 0.458 RESID 403 (S): CA 59.848 59.848 60.181 -0.333 RESID 403 (S): H 8.757 8.757 8.038 0.719 RESID 404 (Y): N 118.993 118.993 123.457 -4.464 RESID 404 (Y): HA 3.000 3.000 4.497 -1.497 RESID 404 (Y): CA 57.800 57.800 62.036 -4.236 RESID 404 (Y): H 6.176 6.176 7.510 -1.334 RESID 405 (L): N 118.789 118.789 114.926 3.863 RESID 405 (L): HA 3.465 3.465 4.493 -1.028 RESID 405 (L): CA 54.157 54.157 55.699 -1.542 RESID 405 (L): CB 38.543 38.543 41.026 -2.483 RESID 405 (L): H 8.307 8.307 7.934 0.373 RESID 406 (K): N 121.409 121.409 120.106 1.303 RESID 406 (K): HA 3.671 3.671 4.152 -0.481 RESID 406 (K): CA 56.362 56.362 57.224 -0.862 RESID 406 (K): CB 29.700 29.700 32.381 -2.681 RESID 406 (K): H 7.951 7.951 7.416 0.535 RESID 407 (A): N 124.066 124.066 122.546 1.520 RESID 407 (A): HA 2.378 2.378 4.339 -1.961 RESID 407 (A): CA 51.505 51.505 54.889 -3.384 RESID 407 (A): CB 15.504 15.504 18.665 -3.161 RESID 407 (A): H 6.959 6.959 7.287 -0.328 RESID 408 (V): N 114.077 114.077 116.499 -2.422 RESID 408 (V): HA 3.093 3.093 3.805 -0.712 RESID 408 (V): CA 62.520 62.520 65.665 -3.145 RESID 408 (V): CB 28.750 28.750 31.828 -3.078 RESID 408 (V): H 7.469 7.469 7.442 0.026 RESID 409 (S): N 114.801 114.801 114.982 -0.181 RESID 409 (S): HA 4.015 4.015 4.285 -0.270 RESID 409 (S): CA 57.888 57.888 59.922 -2.034 RESID 409 (S): CB 60.140 60.140 63.464 -3.324 RESID 409 (S): H 7.740 7.740 7.672 0.068 RESID 410 (A): N 124.466 124.466 123.614 0.852 RESID 410 (A): HA 4.075 4.075 4.147 -0.072 RESID 410 (A): CA 51.996 51.996 53.684 -1.688 RESID 410 (A): CB 16.000 16.000 18.986 -2.986 RESID 410 (A): H 7.468 7.468 7.501 -0.033 RESID 411 (A): N 114.674 114.674 118.083 -3.409 RESID 411 (A): HA 3.936 3.936 3.937 -0.001 RESID 411 (A): CA 54.552 54.552 54.003 0.549 RESID 411 (A): CB 15.857 15.857 18.174 -2.317 RESID 411 (A): H 7.193 7.193 8.085 -0.892 RESID 412 (F): N 119.450 119.450 116.655 2.795 RESID 412 (F): HA 5.405 5.405 5.722 -0.317 RESID 412 (F): CA 53.754 53.754 56.752 -2.998 RESID 412 (F): CB 40.405 40.405 43.596 -3.191 RESID 412 (F): H 9.011 9.011 7.638 1.373 RESID 413 (V): N 117.908 117.908 116.022 1.886 RESID 413 (V): CB 33.273 33.273 35.300 -2.027 RESID 413 (V): H 8.389 8.389 8.544 -0.155 RESID 414 (E): N 128.444 128.444 121.472 6.972 RESID 414 (E): HA 5.231 5.231 4.969 0.262 RESID 414 (E): CA 52.975 52.975 55.551 -2.576 RESID 414 (E): CB 28.698 28.698 32.169 -3.471 RESID 414 (E): H 9.022 9.022 8.328 0.694 RESID 415 (I): N 129.990 129.990 124.668 5.322 RESID 415 (I): CB 36.922 36.922 39.563 -2.641 RESID 415 (I): H 9.098 9.098 9.205 -0.107 RESID 416 (K): N 128.953 128.953 129.481 -0.528 RESID 416 (K): HA 4.925 4.925 4.876 0.049 RESID 416 (K): CA 52.800 52.800 55.436 -2.636 RESID 416 (K): CB 31.000 31.000 35.197 -4.197 RESID 416 (K): H 9.154 9.154 8.205 0.949 RESID 417 (T): N 114.926 114.926 118.455 -3.529 RESID 417 (T): HA 4.864 4.864 4.628 0.236 RESID 417 (T): CA 55.919 55.919 61.503 -5.584 RESID 417 (T): CB 69.375 69.375 71.188 -1.813 RESID 417 (T): H 8.095 8.095 8.389 -0.294 RESID 418 (T): N 112.719 112.719 115.589 -2.870 RESID 418 (T): HA 3.835 3.835 4.256 -0.421 RESID 418 (T): CA 61.900 61.900 63.642 -1.742 RESID 418 (T): CB 65.720 65.720 68.750 -3.030 RESID 418 (T): H 8.451 8.451 8.280 0.171 RESID 419 (K): N 117.185 117.185 117.063 0.122 RESID 419 (K): HA 4.314 4.314 4.479 -0.165 RESID 419 (K): CA 53.000 53.000 55.886 -2.886 RESID 419 (K): CB 31.400 31.400 33.528 -2.128 RESID 419 (K): H 7.401 7.401 7.758 -0.357 RESID 420 (F): N 114.770 114.770 120.656 -5.886 RESID 420 (F): HA 4.816 4.816 4.792 0.024 RESID 420 (F): CA 54.297 54.297 58.623 -4.326 RESID 420 (F): CB 37.500 37.500 42.438 -4.938 RESID 420 (F): H 6.878 6.878 7.507 -0.629 RESID 421 (T): N 116.972 116.972 116.909 0.063 RESID 421 (T): HA 5.462 5.462 5.140 0.322 RESID 421 (T): CA 57.964 57.964 60.668 -2.704 RESID 421 (T): CB 68.120 68.120 70.009 -1.889 RESID 421 (T): H 8.395 8.395 7.872 0.523 RESID 422 (K): N 127.047 127.047 124.424 2.623 RESID 422 (K): CB 34.363 34.363 37.470 -3.107 RESID 422 (K): H 9.248 9.248 8.250 0.998 RESID 423 (K): N 128.818 128.818 118.778 10.040 RESID 423 (K): HA 5.198 5.198 5.641 -0.443 RESID 423 (K): CA 52.759 52.759 54.605 -1.847 RESID 423 (K): CB 30.178 30.178 36.110 -5.932 RESID 423 (K): H 8.696 8.696 8.642 0.054 RESID 424 (V): N 121.380 121.380 113.059 8.321 RESID 424 (V): HA 5.047 5.047 4.809 0.238 RESID 424 (V): CA 56.500 56.500 60.464 -3.964 RESID 424 (V): CB 29.705 29.705 35.672 -5.967 RESID 424 (V): H 8.953 8.953 8.181 0.772 RESID 425 (Q): N 123.533 123.533 122.340 1.193 RESID 425 (Q): HA 4.790 4.790 5.028 -0.238 RESID 425 (Q): CA 51.805 51.805 53.264 -1.459 RESID 425 (Q): CB 28.900 28.900 32.893 -3.993 RESID 425 (Q): H 7.855 7.855 8.475 -0.620 RESID 426 (I): N 125.572 125.572 124.543 1.029 RESID 426 (I): CB 36.957 36.957 41.215 -4.258 RESID 426 (I): H 8.423 8.423 8.133 0.290 RESID 427 (D): N 127.304 127.304 124.185 3.119 RESID 427 (D): HA 5.323 5.323 5.127 0.196 RESID 427 (D): CA 48.890 48.890 50.942 -2.052 RESID 427 (D): CB 41.791 41.791 44.556 -2.765 RESID 427 (D): H 8.972 8.972 8.658 0.314 N HA C CA CB H RESID 220 (W): 8.355 ----- ----- ----- 1.315 0.930 RESID 221 (S): 6.942 1.314 ----- -7.042 -1.328 -0.526 RESID 222 (G): -3.561 ----- ----- -3.347 ----- -2.193 RESID 223 (Q): 1.554 0.363 ----- -4.668 -1.790 0.558 RESID 224 (L): 10.188 0.493 ----- -3.826 -3.590 1.190 RESID 225 (P): ----- -0.228 ----- -2.446 0.023 ----- RESID 226 (P): ----- -0.306 ----- -2.950 -4.780 ----- RESID 227 (R): 2.914 -0.691 ----- -4.082 -3.573 -0.161 RESID 228 (N): 4.484 ----- ----- ----- -2.716 -0.340 RESID 229 (Y): 5.242 ----- ----- ----- -2.524 -0.076 RESID 230 (K): 2.934 ----- ----- ----- ----- 0.465 RESID 231 (N): ----- ----- ----- ----- -1.798 ----- RESID 232 (P): ----- -0.300 ----- -2.941 ----- ----- RESID 233 (I): -1.896 -0.286 ----- -2.368 -5.688 -0.804 RESID 234 (Y): 3.466 -0.149 ----- -1.918 -3.047 0.735 RESID 235 (S): -5.115 ----- ----- ----- ----- -0.183 RESID 236 (C): 4.485 -0.639 ----- 2.186 -2.915 1.162 RESID 237 (K): 3.249 0.459 ----- -5.678 ----- 0.394 RESID 238 (V): 4.353 0.329 ----- ----- -1.770 1.453 RESID 239 (F): 1.377 ----- ----- ----- ----- -1.822 RESID 240 (L): 5.091 -0.210 ----- -4.691 -4.170 -0.204 RESID 241 (G): -2.558 ----- ----- -4.784 ----- 0.593 RESID 242 (G): 7.376 ----- ----- -2.232 ----- -0.050 RESID 243 (V): -3.340 -0.517 ----- -1.577 -4.143 0.060 RESID 244 (P): ----- -0.655 ----- -4.317 ----- ----- RESID 245 (W): 7.521 -0.558 ----- -0.071 -4.125 0.936 RESID 246 (D): -7.068 -0.527 ----- -4.722 -5.494 0.320 RESID 247 (I): 1.686 -0.013 ----- -5.462 -0.683 -1.280 RESID 248 (T): 3.917 ----- ----- ----- ----- -0.258 RESID 249 (E): 2.639 -0.150 ----- 0.131 -0.923 0.821 RESID 250 (A): -0.778 -0.171 ----- -2.006 -3.143 0.489 RESID 251 (G): -0.654 ----- ----- -2.287 ----- 0.059 RESID 252 (L): 4.995 -0.207 ----- -0.998 -1.655 0.334 RESID 253 (V): 0.849 0.480 ----- -2.112 -2.690 1.216 RESID 254 (N): 1.936 -0.256 ----- -1.259 -2.601 0.693 RESID 255 (T): 0.563 -0.443 ----- -1.150 -3.231 0.296 RESID 256 (F): -0.070 ----- ----- ----- -1.471 0.838 RESID 257 (R): -0.415 0.533 ----- ----- -4.809 0.633 RESID 258 (V): -0.034 -0.129 ----- -4.072 -3.632 -1.096 RESID 259 (F): 4.960 -0.368 ----- ----- -4.196 0.516 RESID 260 (G): 2.530 ----- ----- -2.135 ----- 0.590 RESID 261 (S): -2.141 -0.822 ----- -0.611 -2.415 -0.479 RESID 262 (L): 5.713 ----- ----- ----- -4.391 0.482 RESID 263 (S): 1.283 -0.401 ----- -3.172 -3.456 -0.099 RESID 264 (V): -1.024 -0.469 ----- ----- -3.315 -0.027 RESID 265 (E): -3.995 -0.582 ----- -4.589 -2.807 0.161 RESID 268 (G): 4.827 ----- ----- ----- ----- 0.148 RESID 269 (K): 5.718 -0.811 ----- 0.024 ----- -0.151 RESID 270 (D): -1.451 -0.284 ----- -3.310 -4.972 0.192 RESID 271 (G): 0.751 ----- ----- -2.007 ----- -0.634 RESID 272 (K): 7.338 -0.295 ----- -2.464 -3.217 0.302 RESID 273 (H): -0.085 0.166 ----- -1.612 -1.170 0.410 RESID 274 (P): ----- ----- ----- ----- -2.969 ----- RESID 275 (R): -1.802 -0.176 ----- ----- -2.775 0.319 RESID 276 (C): -0.774 ----- ----- ----- -1.644 -0.308 RESID 277 (P): ----- -0.537 ----- -1.164 ----- ----- RESID 279 (K): -0.162 ----- ----- ----- -3.225 0.223 RESID 280 (G): -0.232 ----- ----- ----- ----- -1.082 RESID 281 (Y): -0.319 0.248 ----- -3.556 -2.214 -0.266 RESID 282 (V): 0.087 ----- ----- ----- -1.705 -0.567 RESID 283 (Y): 2.034 ----- ----- ----- -3.577 1.062 RESID 284 (L): -0.787 ----- ----- ----- -4.737 -0.151 RESID 285 (V): 5.152 -0.403 ----- -1.510 -5.880 0.044 RESID 286 (F): 9.844 ----- ----- ----- -1.716 0.224 RESID 287 (E): -1.896 -0.082 ----- 0.598 -2.328 0.114 RESID 288 (L): -4.439 -0.010 ----- ----- -0.005 0.081 RESID 289 (E): 7.427 -0.745 ----- 0.151 -6.532 0.898 RESID 290 (K): -1.983 -0.459 ----- -3.098 -3.827 -0.293 RESID 291 (S): 2.897 -0.678 ----- -0.801 -3.556 -0.944 RESID 292 (V): 1.567 -1.168 ----- -0.980 -2.735 -0.065 RESID 293 (R): -3.797 -0.582 ----- -2.508 -3.852 -0.731 RESID 294 (S): 2.577 -0.304 ----- -2.234 -3.504 0.001 RESID 295 (L): 4.372 -1.527 ----- -2.689 -4.701 0.095 RESID 296 (L): 5.391 -0.772 ----- -0.365 -4.366 0.629 RESID 297 (Q): 0.239 -0.353 ----- -1.913 -3.612 -0.102 RESID 298 (A): 0.478 0.014 ----- -3.570 -2.524 -0.332 RESID 299 (C): 0.167 0.126 ----- ----- ----- -0.202 RESID 300 (S): 4.140 ----- ----- ----- -3.468 0.927 RESID 301 (H): 1.193 0.348 ----- -2.847 -4.615 -0.185 RESID 302 (D): 2.532 0.037 ----- -3.339 -4.871 1.313 RESID 303 (P): ----- -0.398 ----- -2.662 -2.694 ----- RESID 304 (L): 5.090 -0.005 ----- -3.248 -1.879 0.667 RESID 305 (S): 3.779 ----- ----- ----- -2.480 -0.775 RESID 306 (P): ----- -0.216 ----- -2.698 -3.136 ----- RESID 307 (D): 0.472 -0.367 ----- -2.830 -4.899 0.164 RESID 308 (G): 2.577 ----- ----- -2.336 ----- 0.179 RESID 309 (L): 0.879 -0.374 ----- -1.423 -5.116 0.215 RESID 310 (S): -3.934 -0.115 ----- -4.915 -3.021 -0.815 RESID 311 (E): 4.177 ----- ----- ----- -4.030 0.313 RESID 312 (Y): 4.422 0.257 ----- -3.135 -3.168 0.346 RESID 313 (Y): 2.506 -0.278 ----- -2.459 ----- -0.116 RESID 314 (F): 5.649 0.569 ----- -2.988 ----- 0.743 RESID 315 (K): 3.755 0.472 ----- -0.939 -3.492 -0.457 RESID 316 (M): 5.309 ----- ----- ----- 0.187 -0.071 RESID 317 (S): -3.586 0.050 ----- -4.219 -1.582 -0.063 RESID 318 (S): 0.867 ----- ----- ----- ----- -0.205 RESID 320 (R): -0.724 0.059 ----- -4.672 -3.412 0.380 RESID 321 (M): 7.811 ----- ----- ----- -3.941 -0.093 RESID 322 (R): 0.443 ----- ----- ----- ----- -0.029 RESID 323 (C): -1.637 -0.532 ----- -3.379 -4.835 -0.455 RESID 324 (K): 4.912 -0.342 ----- -3.716 -2.939 0.488 RESID 325 (E): 6.528 ----- ----- ----- -4.035 0.189 RESID 326 (V): 10.270 0.133 ----- ----- -3.494 0.288 RESID 327 (Q): 4.922 ----- ----- ----- -4.799 -0.128 RESID 328 (V): 4.827 ----- ----- ----- -6.284 -0.045 RESID 329 (I): 2.331 0.334 ----- ----- -5.976 1.284 RESID 330 (P): ----- 0.401 ----- -2.563 ----- ----- RESID 331 (W): -1.238 ----- ----- ----- -1.509 1.851 RESID 332 (V): 2.638 0.362 ----- -3.068 -4.646 -0.852 RESID 333 (L): -3.846 -0.157 ----- -2.918 -4.703 -0.587 RESID 334 (A): 2.322 -0.246 ----- -2.650 -2.191 -0.600 RESID 335 (D): -1.147 0.454 ----- -4.046 ----- -0.677 RESID 336 (S): -0.390 ----- ----- ----- -4.206 -0.184 RESID 337 (N): -3.207 -0.373 ----- -3.015 -1.453 -0.694 RESID 338 (F): 0.032 ----- ----- ----- -4.777 0.375 RESID 339 (V): 9.679 -0.465 ----- -2.467 -4.379 0.281 RESID 340 (R): 2.704 -0.641 ----- -0.560 -2.214 -0.717 RESID 341 (S): -1.552 -0.073 ----- -3.070 -3.299 -0.134 RESID 342 (P): ----- -0.386 ----- -2.714 -2.505 ----- RESID 343 (S): -0.058 -0.478 ----- -0.772 -8.084 0.495 RESID 344 (Q): ----- -0.673 ----- -2.279 ----- ----- RESID 345 (R): -2.996 -0.534 ----- -2.956 -3.942 -0.438 RESID 346 (L): 5.596 -0.448 ----- -3.402 -7.026 0.216 RESID 347 (D): 4.894 -1.022 ----- -3.114 -2.999 -0.723 RESID 348 (P): ----- -0.706 ----- -1.503 ----- ----- RESID 349 (S): -0.846 -0.444 ----- -1.179 ----- -0.547 RESID 350 (R): -2.075 -1.150 ----- -4.141 -3.892 -0.835 RESID 351 (T): 4.162 -0.344 ----- -1.558 -1.552 -1.148 RESID 352 (V): -1.094 0.795 ----- -5.503 -1.812 1.942 RESID 353 (F): -0.958 0.182 ----- -5.271 -1.787 1.109 RESID 354 (V): 2.372 ----- ----- ----- -6.130 0.346 RESID 355 (G): 0.419 ----- ----- -4.531 ----- 0.253 RESID 356 (A): -1.726 -0.107 ----- -3.640 -3.409 -0.091 RESID 357 (L): -3.890 -0.814 ----- -1.280 -3.566 0.093 RESID 359 (G): 10.241 ----- ----- -1.359 ----- -0.514 RESID 360 (M): 6.907 ----- ----- ----- -3.750 2.296 RESID 361 (L): -5.112 ----- ----- ----- -3.623 -0.346 RESID 362 (N): -1.428 ----- ----- ----- -4.055 -0.600 RESID 363 (A): 1.651 ----- ----- ----- -4.106 0.129 RESID 364 (E): 0.726 -0.231 ----- -1.923 -4.377 0.289 RESID 365 (A): -0.485 -0.583 ----- -1.991 -2.298 0.436 RESID 366 (L): -2.545 -0.477 ----- -2.766 -2.826 0.077 RESID 367 (A): -1.941 -0.472 ----- -2.560 -2.768 0.108 RESID 368 (A): -0.653 -0.326 ----- -2.524 -3.489 0.380 RESID 369 (I): 0.617 -1.182 ----- -3.830 -2.776 0.466 RESID 370 (L): -1.483 0.189 ----- -0.124 ----- -0.125 RESID 371 (N): 5.803 -0.331 ----- 0.381 ----- 0.542 RESID 372 (D): 3.447 -0.236 ----- -1.209 -4.028 0.853 RESID 373 (L): -4.343 -0.134 ----- -2.693 -3.468 -0.146 RESID 374 (F): 4.920 -0.495 ----- -2.113 ----- 1.319 RESID 375 (G): 2.043 ----- ----- -3.765 ----- 1.003 RESID 376 (G): -6.774 ----- ----- -0.414 ----- -0.884 RESID 377 (V): 4.525 -1.017 ----- 1.368 -4.946 0.641 RESID 378 (V): 2.126 -0.219 ----- -3.919 -4.736 0.563 RESID 379 (Y): 3.137 0.157 ----- -3.213 -1.459 -0.645 RESID 380 (A): 5.532 0.144 ----- -2.876 -1.006 -0.073 RESID 381 (G): -1.220 ----- ----- -3.453 ----- 0.413 RESID 382 (I): ----- -0.094 ----- -3.052 -2.955 ----- RESID 383 (D): 0.475 -0.539 ----- 1.850 -2.734 0.348 RESID 384 (T): -2.447 0.514 ----- -5.814 0.769 0.616 RESID 385 (D): 0.550 ----- ----- ----- -4.440 0.426 RESID 386 (K): ----- ----- ----- ----- -2.355 ----- RESID 387 (H): 1.698 -0.072 ----- -3.455 ----- -0.489 RESID 388 (K): 0.874 ----- ----- ----- -6.322 1.257 RESID 389 (Y): 8.150 ----- ----- ----- 4.389 -0.292 RESID 390 (P): ----- ----- ----- ----- -2.380 ----- RESID 391 (I): -2.720 0.257 ----- -1.716 ----- -1.228 RESID 392 (G): 5.533 ----- ----- -2.133 ----- -0.226 RESID 393 (S): -2.097 -0.273 ----- -2.842 -1.021 -0.510 RESID 394 (G): 2.206 ----- ----- -2.922 ----- 0.913 RESID 395 (R): 2.687 0.368 ----- -3.320 -3.464 0.204 RESID 396 (V): 1.026 1.104 ----- -1.767 -3.664 -0.249 RESID 397 (T): -1.234 ----- ----- ----- -1.869 0.223 RESID 398 (F): 1.204 0.676 ----- -1.801 -1.002 0.474 RESID 399 (N): 0.246 ----- ----- ----- -6.165 1.152 RESID 400 (N): -5.115 -0.124 ----- -2.907 ----- -0.386 RESID 401 (Q): 3.353 ----- ----- ----- ----- 0.325 RESID 402 (R): 3.825 -0.180 ----- -1.472 -2.751 -0.418 RESID 403 (S): 3.965 0.458 ----- -0.333 ----- 0.719 RESID 404 (Y): -4.464 -1.497 ----- -4.236 ----- -1.334 RESID 405 (L): 3.863 -1.028 ----- -1.542 -2.483 0.373 RESID 406 (K): 1.303 -0.481 ----- -0.862 -2.681 0.535 RESID 407 (A): 1.520 -1.961 ----- -3.384 -3.161 -0.328 RESID 408 (V): -2.422 -0.712 ----- -3.145 -3.078 0.026 RESID 409 (S): -0.181 -0.270 ----- -2.034 -3.324 0.068 RESID 410 (A): 0.852 -0.072 ----- -1.688 -2.986 -0.033 RESID 411 (A): -3.409 -0.001 ----- 0.549 -2.317 -0.892 RESID 412 (F): 2.795 -0.317 ----- -2.998 -3.191 1.373 RESID 413 (V): 1.886 ----- ----- ----- -2.027 -0.155 RESID 414 (E): 6.972 0.262 ----- -2.576 -3.471 0.694 RESID 415 (I): 5.322 ----- ----- ----- -2.641 -0.107 RESID 416 (K): -0.528 0.049 ----- -2.636 -4.197 0.949 RESID 417 (T): -3.529 0.236 ----- -5.584 -1.813 -0.294 RESID 418 (T): -2.870 -0.421 ----- -1.742 -3.030 0.171 RESID 419 (K): 0.122 -0.165 ----- -2.886 -2.128 -0.357 RESID 420 (F): -5.886 0.024 ----- -4.326 -4.938 -0.629 RESID 421 (T): 0.063 0.322 ----- -2.704 -1.889 0.523 RESID 422 (K): 2.623 ----- ----- ----- -3.107 0.998 RESID 423 (K): 10.040 -0.443 ----- -1.847 -5.932 0.054 RESID 424 (V): 8.321 0.238 ----- -3.964 -5.967 0.772 RESID 425 (Q): 1.193 -0.238 ----- -1.459 -3.993 -0.620 RESID 426 (I): 1.029 ----- ----- ----- -4.258 0.290 RESID 427 (D): 3.119 0.196 ----- -2.052 -2.765 0.314 DATA CS_STAT_INFO N RMS: 3.948 ppm Count: 188 Average Difference: -1.544 +/- 3.643 ppm DATA CS_STAT_INFO HA RMS: 0.537 ppm Count: 169 Average Difference: 0.215 +/- 0.493 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.974 ppm Count: 146 Average Difference: 2.540 +/- 1.552 ppm DATA CS_STAT_INFO CB RMS: 3.592 ppm Count: 160 Average Difference: 3.194 +/- 1.647 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 188 Average Difference: -0.105 +/- 0.668 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 119.056 -0.192 RESID 219 (T): HA 5.281 5.281 4.961 0.320 RESID 219 (T): CA 58.257 58.257 62.308 -4.051 RESID 219 (T): CB 68.621 68.621 70.946 -2.325 RESID 219 (T): H 8.401 8.401 8.380 0.021 RESID 220 (W): N 127.537 127.537 122.534 5.003 RESID 220 (W): CB 30.305 30.305 30.838 -0.533 RESID 220 (W): H 9.110 9.110 9.240 -0.130 RESID 221 (S): N 122.817 122.817 114.439 8.378 RESID 221 (S): HA 4.918 4.918 4.012 0.906 RESID 221 (S): CA 52.565 52.565 59.767 -7.202 RESID 221 (S): CB 61.639 61.639 62.650 -1.011 RESID 221 (S): H 7.608 7.608 8.661 -1.053 RESID 222 (G): N 110.307 110.307 104.731 5.576 RESID 222 (G): CA 42.022 42.022 44.900 -2.878 RESID 222 (G): H 5.867 5.867 7.534 -1.667 RESID 223 (Q): N 120.227 120.227 117.644 2.583 RESID 223 (Q): HA 4.436 4.436 3.852 0.584 RESID 223 (Q): CA 51.100 51.100 57.224 -6.125 RESID 223 (Q): CB 27.570 27.570 28.757 -1.187 RESID 223 (Q): H 8.123 8.123 7.445 0.678 RESID 224 (L): N 125.745 125.745 119.699 6.046 RESID 224 (L): HA 4.467 4.467 4.684 -0.217 RESID 224 (L): CA 50.060 50.060 51.038 -0.979 RESID 224 (L): CB 36.893 36.893 42.114 -5.221 RESID 224 (L): H 8.683 8.683 7.418 1.266 RESID 225 (P): HA 4.277 4.277 4.799 -0.522 RESID 225 (P): CA 59.348 59.348 61.330 -1.982 RESID 225 (P): CB 31.332 31.332 31.418 -0.086 RESID 226 (P): HA 4.212 4.212 4.388 -0.176 RESID 226 (P): CA 59.552 59.552 63.503 -3.951 RESID 226 (P): CB 28.575 28.575 32.867 -4.292 RESID 227 (R): N 122.257 122.257 117.888 4.369 RESID 227 (R): HA 4.026 4.026 4.541 -0.515 RESID 227 (R): CA 51.800 51.800 54.908 -3.108 RESID 227 (R): CB 27.425 27.425 32.887 -5.462 RESID 227 (R): H 8.242 8.242 7.412 0.830 RESID 228 (N): N 122.350 122.350 115.134 7.216 RESID 228 (N): CB 36.230 36.230 37.266 -1.036 RESID 228 (N): H 8.118 8.118 8.436 -0.318 RESID 229 (Y): N 121.595 121.595 116.104 5.491 RESID 229 (Y): CB 36.457 36.457 38.416 -1.959 RESID 229 (Y): H 7.980 7.980 7.139 0.841 RESID 230 (K): N 124.331 124.331 121.192 3.139 RESID 230 (K): H 8.493 8.493 7.995 0.498 RESID 231 (N): CB 35.391 35.391 38.917 -3.526 RESID 232 (P): HA 3.959 3.959 4.403 -0.444 RESID 232 (P): CA 60.032 60.032 63.064 -3.032 RESID 233 (I): N 121.736 121.736 121.411 0.325 RESID 233 (I): HA 3.975 3.975 4.119 -0.144 RESID 233 (I): CA 56.870 56.870 58.609 -1.739 RESID 233 (I): CB 36.395 36.395 41.178 -4.783 RESID 233 (I): H 7.109 7.109 7.803 -0.694 RESID 234 (Y): N 127.901 127.901 123.743 4.158 RESID 234 (Y): HA 5.062 5.062 5.276 -0.214 RESID 234 (Y): CA 55.705 55.705 57.186 -1.481 RESID 234 (Y): CB 37.805 37.805 40.232 -2.427 RESID 234 (Y): H 9.341 9.341 8.591 0.750 RESID 235 (S): N 111.601 111.601 116.514 -4.913 RESID 235 (S): H 8.721 8.721 8.596 0.125 RESID 236 (C): N 124.914 124.914 119.635 5.279 RESID 236 (C): HA 4.154 4.154 4.720 -0.566 RESID 236 (C): CA 59.700 59.700 57.409 2.291 RESID 236 (C): CB 24.610 24.610 28.833 -4.223 RESID 236 (C): H 8.971 8.971 7.647 1.324 RESID 237 (K): N 122.800 122.800 120.657 2.143 RESID 237 (K): HA 4.304 4.304 4.460 -0.156 RESID 237 (K): CA 51.609 51.609 56.887 -5.278 RESID 237 (K): H 8.362 8.362 8.534 -0.172 RESID 238 (V): N 121.559 121.559 117.584 3.975 RESID 238 (V): HA 5.234 5.234 4.513 0.721 RESID 238 (V): CB 33.107 33.107 35.764 -2.658 RESID 238 (V): H 8.880 8.880 7.702 1.178 RESID 239 (F): N 127.003 127.003 129.249 -2.246 RESID 239 (F): H 7.406 7.406 8.134 -0.728 RESID 240 (L): N 128.555 128.555 129.856 -1.301 RESID 240 (L): HA 5.143 5.143 5.025 0.118 RESID 240 (L): CA 49.556 49.556 53.696 -4.140 RESID 240 (L): CB 41.336 41.336 45.095 -3.759 RESID 240 (L): H 8.131 8.131 8.279 -0.148 RESID 241 (G): N 108.779 108.779 110.972 -2.193 RESID 241 (G): CA 41.260 41.260 45.376 -4.116 RESID 241 (G): H 9.078 9.078 8.034 1.044 RESID 242 (G): N 112.950 112.950 106.526 6.424 RESID 242 (G): CA 43.174 43.174 44.903 -1.729 RESID 242 (G): H 8.119 8.119 8.414 -0.295 RESID 243 (V): N 114.959 114.959 118.320 -3.361 RESID 243 (V): HA 3.950 3.950 4.516 -0.566 RESID 243 (V): CA 56.800 56.800 58.754 -1.954 RESID 243 (V): CB 28.034 28.034 31.989 -3.955 RESID 243 (V): H 7.480 7.480 7.593 -0.113 RESID 244 (P): HA 3.801 3.801 4.556 -0.755 RESID 244 (P): CA 60.448 60.448 65.059 -4.611 RESID 245 (W): N 122.449 122.449 118.335 4.114 RESID 245 (W): HA 4.232 4.232 4.695 -0.463 RESID 245 (W): CA 55.336 55.336 56.365 -1.030 RESID 245 (W): CB 25.386 25.386 29.318 -3.932 RESID 245 (W): H 7.847 7.847 7.200 0.647 RESID 246 (D): N 116.494 116.494 120.918 -4.424 RESID 246 (D): HA 4.313 4.313 4.363 -0.050 RESID 246 (D): CA 49.500 49.500 54.826 -5.326 RESID 246 (D): CB 35.471 35.471 40.531 -5.060 RESID 246 (D): H 7.953 7.953 7.594 0.359 RESID 247 (I): N 122.767 122.767 114.267 8.500 RESID 247 (I): HA 4.058 4.058 4.006 0.052 RESID 247 (I): CA 56.600 56.600 62.651 -6.051 RESID 247 (I): CB 36.332 36.332 37.464 -1.132 RESID 247 (I): H 7.077 7.077 8.311 -1.234 RESID 248 (T): N 112.724 112.724 113.770 -1.046 RESID 248 (T): H 7.198 7.198 7.277 -0.079 RESID 249 (E): N 122.618 122.618 124.546 -1.928 RESID 249 (E): HA 3.882 3.882 4.149 -0.267 RESID 249 (E): CA 58.000 58.000 58.460 -0.460 RESID 249 (E): CB 27.030 27.030 29.240 -2.210 RESID 249 (E): H 9.308 9.308 8.860 0.448 RESID 250 (A): N 120.000 120.000 121.071 -1.071 RESID 250 (A): HA 4.008 4.008 4.202 -0.194 RESID 250 (A): CA 52.000 52.000 53.788 -1.788 RESID 250 (A): CB 15.057 15.057 18.321 -3.264 RESID 250 (A): H 8.484 8.484 8.232 0.252 RESID 251 (G): N 107.042 107.042 107.967 -0.925 RESID 251 (G): CA 44.257 44.257 46.618 -2.361 RESID 251 (G): H 7.841 7.841 7.670 0.171 RESID 252 (L): N 124.962 124.962 121.897 3.065 RESID 252 (L): HA 3.997 3.997 3.862 0.135 RESID 252 (L): CA 55.660 55.660 57.287 -1.627 RESID 252 (L): CB 39.869 39.869 41.596 -1.727 RESID 252 (L): H 8.097 8.097 7.685 0.412 RESID 253 (V): N 121.233 121.233 117.958 3.275 RESID 253 (V): HA 3.403 3.403 3.156 0.247 RESID 253 (V): CA 64.418 64.418 65.803 -1.385 RESID 253 (V): CB 28.637 28.637 30.898 -2.261 RESID 253 (V): H 8.739 8.739 7.462 1.277 RESID 254 (N): N 116.255 116.255 116.177 0.078 RESID 254 (N): HA 4.215 4.215 4.622 -0.407 RESID 254 (N): CA 53.200 53.200 54.905 -1.705 RESID 254 (N): CB 35.334 35.334 38.069 -2.735 RESID 254 (N): H 8.414 8.414 8.096 0.318 RESID 255 (T): N 115.375 115.375 114.777 0.598 RESID 255 (T): HA 3.776 3.776 4.341 -0.565 RESID 255 (T): CA 63.571 63.571 64.266 -0.695 RESID 255 (T): CB 66.152 66.152 69.884 -3.732 RESID 255 (T): H 7.546 7.546 7.642 -0.096 RESID 256 (F): N 115.027 115.027 117.071 -2.044 RESID 256 (F): CB 37.505 37.505 39.531 -2.026 RESID 256 (F): H 7.652 7.652 7.286 0.366 RESID 257 (R): N 121.388 121.388 120.375 1.013 RESID 257 (R): HA 4.641 4.641 4.522 0.119 RESID 257 (R): CB 25.500 25.500 30.000 -4.500 RESID 257 (R): H 8.636 8.636 7.910 0.726 RESID 258 (V): N 116.444 116.444 120.389 -3.945 RESID 258 (V): HA 3.741 3.741 3.902 -0.161 RESID 258 (V): CA 60.412 60.412 64.295 -3.883 RESID 258 (V): CB 27.681 27.681 30.644 -2.963 RESID 258 (V): H 6.779 6.779 8.193 -1.414 RESID 259 (F): N 119.712 119.712 120.170 -0.458 RESID 259 (F): HA 4.460 4.460 4.649 -0.189 RESID 259 (F): CB 35.648 35.648 38.884 -3.236 RESID 259 (F): H 7.583 7.583 7.972 -0.389 RESID 260 (G): N 110.209 110.209 108.329 1.880 RESID 260 (G): CA 41.405 41.405 46.055 -4.650 RESID 260 (G): H 7.589 7.589 7.865 -0.276 RESID 261 (S): N 113.085 113.085 114.783 -1.698 RESID 261 (S): HA 4.257 4.257 4.632 -0.375 RESID 261 (S): CA 57.130 57.130 58.001 -0.871 RESID 261 (S): CB 60.391 60.391 63.474 -3.083 RESID 261 (S): H 8.002 8.002 8.207 -0.205 RESID 262 (L): N 124.036 124.036 122.698 1.338 RESID 262 (L): CB 41.152 41.152 42.981 -1.829 RESID 262 (L): H 8.232 8.232 8.254 -0.022 RESID 263 (S): N 114.139 114.139 118.749 -4.610 RESID 263 (S): HA 4.404 4.404 4.764 -0.360 RESID 263 (S): CA 54.057 54.057 57.543 -3.486 RESID 263 (S): CB 62.986 62.986 65.768 -2.782 RESID 263 (S): H 8.018 8.018 8.186 -0.168 RESID 264 (V): N 120.516 120.516 120.943 -0.427 RESID 264 (V): HA 4.607 4.607 4.389 0.218 RESID 264 (V): CB 31.290 31.290 34.926 -3.636 RESID 264 (V): H 8.483 8.483 8.417 0.066 RESID 265 (E): N 124.416 124.416 125.014 -0.598 RESID 265 (E): HA 4.359 4.359 4.585 -0.226 RESID 265 (E): CA 51.600 51.600 55.172 -3.572 RESID 265 (E): CB 31.000 31.000 34.273 -3.273 RESID 265 (E): H 8.766 8.766 8.224 0.542 RESID 268 (G): N 111.903 111.903 104.105 7.798 RESID 268 (G): H 8.817 8.817 7.472 1.345 RESID 269 (K): N 125.582 125.582 119.053 6.529 RESID 269 (K): HA 3.926 3.926 4.568 -0.642 RESID 269 (K): CA 55.757 55.757 55.720 0.037 RESID 269 (K): H 7.822 7.822 8.347 -0.525 RESID 270 (D): N 116.649 116.649 120.954 -4.305 RESID 270 (D): HA 4.444 4.444 4.643 -0.199 RESID 270 (D): CA 50.535 50.535 54.803 -4.268 RESID 270 (D): CB 37.500 37.500 41.289 -3.789 RESID 270 (D): H 8.057 8.057 7.852 0.205 RESID 271 (G): N 109.457 109.457 110.888 -1.431 RESID 271 (G): CA 43.301 43.301 44.241 -0.940 RESID 271 (G): H 7.676 7.676 7.974 -0.298 RESID 272 (K): N 125.251 125.251 120.360 4.891 RESID 272 (K): HA 3.957 3.957 4.233 -0.276 RESID 272 (K): CA 54.500 54.500 55.845 -1.345 RESID 272 (K): CB 30.225 30.225 32.698 -2.473 RESID 272 (K): H 8.541 8.541 8.345 0.196 RESID 273 (H): N 117.100 117.100 115.399 1.701 RESID 273 (H): HA 5.104 5.104 4.486 0.618 RESID 273 (H): CA 50.422 50.422 55.587 -5.165 RESID 273 (H): CB 27.157 27.157 29.333 -2.176 RESID 273 (H): H 8.300 8.300 8.174 0.126 RESID 274 (P): CB 29.097 29.097 32.410 -3.313 RESID 275 (R): N 119.291 119.291 117.700 1.591 RESID 275 (R): HA 4.483 4.483 4.500 -0.017 RESID 275 (R): CB 28.772 28.772 28.736 0.036 RESID 275 (R): H 8.462 8.462 8.130 0.332 RESID 276 (C): N 118.200 118.200 118.474 -0.274 RESID 276 (C): CB 26.419 26.419 28.769 -2.350 RESID 276 (C): H 7.761 7.761 8.310 -0.549 RESID 277 (P): HA 4.109 4.109 4.706 -0.597 RESID 277 (P): CA 60.725 60.725 62.137 -1.412 RESID 279 (K): N 118.721 118.721 124.385 -5.664 RESID 279 (K): CB 30.831 30.831 34.738 -3.907 RESID 279 (K): H 7.631 7.631 7.911 -0.280 RESID 280 (G): N 107.027 107.027 107.994 -0.967 RESID 280 (G): H 7.666 7.666 8.586 -0.920 RESID 281 (Y): N 116.436 116.436 115.699 0.737 RESID 281 (Y): HA 5.322 5.322 5.274 0.048 RESID 281 (Y): CA 52.118 52.118 55.924 -3.806 RESID 281 (Y): CB 38.957 38.957 40.675 -1.718 RESID 281 (Y): H 6.933 6.933 7.119 -0.186 RESID 282 (V): N 113.158 113.158 117.339 -4.181 RESID 282 (V): CB 32.278 32.278 36.574 -4.296 RESID 282 (V): H 8.070 8.070 8.850 -0.780 RESID 283 (Y): N 117.748 117.748 120.925 -3.177 RESID 283 (Y): CB 38.000 38.000 39.693 -1.693 RESID 283 (Y): H 8.730 8.730 7.725 1.005 RESID 284 (L): N 120.239 120.239 121.088 -0.849 RESID 284 (L): CB 39.032 39.032 44.232 -5.200 RESID 284 (L): H 8.609 8.609 8.379 0.230 RESID 285 (V): N 122.272 122.272 117.437 4.835 RESID 285 (V): HA 3.995 3.995 4.327 -0.332 RESID 285 (V): CA 58.300 58.300 61.272 -2.972 RESID 285 (V): CB 28.109 28.109 32.233 -4.124 RESID 285 (V): H 8.476 8.476 8.121 0.355 RESID 286 (F): N 128.522 128.522 123.600 4.922 RESID 286 (F): CB 36.752 36.752 39.936 -3.184 RESID 286 (F): H 8.632 8.632 8.277 0.355 RESID 287 (E): N 120.283 120.283 122.031 -1.748 RESID 287 (E): HA 3.922 3.922 4.203 -0.281 RESID 287 (E): CA 56.105 56.105 56.205 -0.100 RESID 287 (E): CB 27.479 27.479 27.546 -0.067 RESID 287 (E): H 7.759 7.759 8.550 -0.791 RESID 288 (L): N 116.969 116.969 122.983 -6.014 RESID 288 (L): HA 4.698 4.698 4.324 0.374 RESID 288 (L): CB 42.332 42.332 41.099 1.234 RESID 288 (L): H 8.334 8.334 8.153 0.181 RESID 289 (E): N 126.093 126.093 117.431 8.662 RESID 289 (E): HA 3.700 3.700 4.431 -0.731 RESID 289 (E): CA 57.392 57.392 57.301 0.091 RESID 289 (E): CB 25.459 25.459 31.236 -5.777 RESID 289 (E): H 8.531 8.531 7.753 0.778 RESID 290 (K): N 117.668 117.668 119.612 -1.944 RESID 290 (K): HA 3.767 3.767 4.151 -0.384 RESID 290 (K): CA 55.988 55.988 58.924 -2.936 RESID 290 (K): CB 28.619 28.619 32.199 -3.580 RESID 290 (K): H 8.156 8.156 8.185 -0.029 RESID 291 (S): N 116.698 116.698 115.284 1.414 RESID 291 (S): HA 3.907 3.907 3.765 0.142 RESID 291 (S): CA 58.720 58.720 60.313 -1.593 RESID 291 (S): CB 60.000 60.000 62.273 -2.273 RESID 291 (S): H 7.469 7.469 7.333 0.136 RESID 292 (V): N 121.069 121.069 121.734 -0.665 RESID 292 (V): HA 2.578 2.578 3.434 -0.856 RESID 292 (V): CA 63.360 63.360 65.729 -2.369 RESID 292 (V): CB 28.330 28.330 30.998 -2.668 RESID 292 (V): H 6.979 6.979 7.064 -0.085 RESID 293 (R): N 117.043 117.043 117.680 -0.637 RESID 293 (R): HA 3.327 3.327 4.014 -0.687 RESID 293 (R): CA 57.064 57.064 58.897 -1.833 RESID 293 (R): CB 26.557 26.557 29.601 -3.044 RESID 293 (R): H 6.697 6.697 7.525 -0.828 RESID 294 (S): N 115.787 115.787 115.858 -0.071 RESID 294 (S): HA 4.024 4.024 4.221 -0.197 RESID 294 (S): CA 58.715 58.715 60.694 -1.979 RESID 294 (S): CB 59.891 59.891 63.075 -3.183 RESID 294 (S): H 7.754 7.754 7.401 0.353 RESID 295 (L): N 125.452 125.452 120.096 5.356 RESID 295 (L): HA 2.587 2.587 4.014 -1.427 RESID 295 (L): CA 54.505 54.505 57.355 -2.849 RESID 295 (L): CB 37.195 37.195 41.915 -4.720 RESID 295 (L): H 7.498 7.498 7.192 0.306 RESID 296 (L): N 117.897 117.897 117.675 0.222 RESID 296 (L): HA 3.615 3.615 4.229 -0.614 RESID 296 (L): CA 55.000 55.000 56.849 -1.849 RESID 296 (L): CB 36.579 36.579 41.682 -5.103 RESID 296 (L): H 7.912 7.912 7.311 0.601 RESID 297 (Q): N 117.700 117.700 115.581 2.119 RESID 297 (Q): HA 4.035 4.035 4.340 -0.305 RESID 297 (Q): CA 55.067 55.067 56.269 -1.202 RESID 297 (Q): CB 25.551 25.551 29.084 -3.533 RESID 297 (Q): H 7.425 7.425 7.454 -0.029 RESID 298 (A): N 121.364 121.364 122.488 -1.124 RESID 298 (A): HA 4.517 4.517 4.309 0.208 RESID 298 (A): CA 49.605 49.605 52.777 -3.172 RESID 298 (A): CB 17.166 17.166 19.703 -2.537 RESID 298 (A): H 7.457 7.457 7.724 -0.267 RESID 299 (C): N 117.683 117.683 116.598 1.085 RESID 299 (C): HA 4.891 4.891 5.091 -0.200 RESID 299 (C): H 7.300 7.300 7.364 -0.064 RESID 300 (S): N 118.007 118.007 113.633 4.374 RESID 300 (S): CB 61.478 61.478 65.605 -4.127 RESID 300 (S): H 9.383 9.383 8.640 0.743 RESID 301 (H): N 120.843 120.843 118.846 1.997 RESID 301 (H): HA 4.989 4.989 4.727 0.262 RESID 301 (H): CA 52.766 52.766 55.181 -2.415 RESID 301 (H): CB 28.152 28.152 33.017 -4.865 RESID 301 (H): H 8.381 8.381 8.564 -0.183 RESID 302 (D): N 125.287 125.287 121.164 4.123 RESID 302 (D): HA 4.817 4.817 4.802 0.015 RESID 302 (D): CA 48.413 48.413 52.120 -3.707 RESID 302 (D): CB 38.405 38.405 43.758 -5.353 RESID 302 (D): H 8.505 8.505 7.382 1.123 RESID 303 (P): HA 4.278 4.278 4.687 -0.409 RESID 303 (P): CA 60.652 60.652 63.379 -2.727 RESID 303 (P): CB 29.066 29.066 31.628 -2.562 RESID 304 (L): N 120.962 120.962 117.936 3.026 RESID 304 (L): HA 4.224 4.224 4.024 0.200 RESID 304 (L): CA 51.800 51.800 55.653 -3.853 RESID 304 (L): CB 38.729 38.729 40.849 -2.120 RESID 304 (L): H 8.142 8.142 7.348 0.794 RESID 305 (S): N 117.041 117.041 113.013 4.028 RESID 305 (S): CB 60.600 60.600 62.999 -2.399 RESID 305 (S): H 7.552 7.552 8.314 -0.762 RESID 306 (P): HA 4.289 4.289 4.514 -0.225 RESID 306 (P): CA 61.348 61.348 63.917 -2.569 RESID 306 (P): CB 28.936 28.936 32.114 -3.178 RESID 307 (D): N 117.212 117.212 117.852 -0.640 RESID 307 (D): HA 4.448 4.448 4.884 -0.436 RESID 307 (D): CA 51.351 51.351 53.938 -2.587 RESID 307 (D): CB 38.105 38.105 41.897 -3.792 RESID 307 (D): H 7.952 7.952 8.235 -0.283 RESID 308 (G): N 108.572 108.572 107.194 1.378 RESID 308 (G): CA 43.120 43.120 45.903 -2.783 RESID 308 (G): H 7.953 7.953 7.526 0.427 RESID 309 (L): N 121.447 121.447 120.121 1.326 RESID 309 (L): HA 4.311 4.311 4.652 -0.341 RESID 309 (L): CA 51.650 51.650 53.663 -2.013 RESID 309 (L): CB 39.532 39.532 44.971 -5.439 RESID 309 (L): H 7.780 7.780 7.523 0.257 RESID 310 (S): N 116.971 116.971 115.635 1.336 RESID 310 (S): HA 4.406 4.406 4.765 -0.359 RESID 310 (S): CA 55.048 55.048 57.754 -2.706 RESID 310 (S): CB 61.180 61.180 64.808 -3.628 RESID 310 (S): H 8.039 8.039 8.376 -0.337 RESID 311 (E): N 122.896 122.896 121.224 1.672 RESID 311 (E): CB 29.305 29.305 33.081 -3.776 RESID 311 (E): H 8.209 8.209 8.153 0.056 RESID 312 (Y): N 122.736 122.736 121.730 1.006 RESID 312 (Y): HA 5.114 5.114 4.899 0.215 RESID 312 (Y): CA 54.166 54.166 58.397 -4.231 RESID 312 (Y): CB 37.905 37.905 39.882 -1.977 RESID 312 (Y): H 8.540 8.540 8.461 0.079 RESID 313 (Y): N 118.915 118.915 119.656 -0.741 RESID 313 (Y): HA 5.110 5.110 5.768 -0.658 RESID 313 (Y): CA 54.492 54.492 56.471 -1.979 RESID 313 (Y): H 8.616 8.616 9.010 -0.394 RESID 314 (F): N 125.367 125.367 121.465 3.902 RESID 314 (F): HA 5.546 5.546 4.843 0.703 RESID 314 (F): CA 54.083 54.083 55.640 -1.557 RESID 314 (F): H 9.480 9.480 8.398 1.082 RESID 315 (K): N 127.412 127.412 121.080 6.332 RESID 315 (K): HA 4.969 4.969 4.413 0.556 RESID 315 (K): CA 53.717 53.717 54.515 -0.798 RESID 315 (K): CB 30.210 30.210 33.203 -2.993 RESID 315 (K): H 7.404 7.404 7.574 -0.170 RESID 316 (M): N 122.537 122.537 121.058 1.479 RESID 316 (M): CB 33.595 33.595 31.780 1.815 RESID 316 (M): H 8.668 8.668 8.381 0.287 RESID 317 (S): N 115.991 115.991 114.433 1.558 RESID 317 (S): HA 4.811 4.811 4.967 -0.156 RESID 317 (S): CA 54.400 54.400 58.240 -3.840 RESID 317 (S): CB 62.700 62.700 64.125 -1.425 RESID 317 (S): H 8.261 8.261 7.663 0.598 RESID 318 (S): N 119.351 119.351 115.867 3.484 RESID 318 (S): H 8.712 8.712 8.226 0.486 RESID 320 (R): N 116.241 116.241 117.798 -1.557 RESID 320 (R): HA 4.173 4.173 4.429 -0.256 RESID 320 (R): CA 53.343 53.343 55.704 -2.361 RESID 320 (R): CB 26.678 26.678 30.892 -4.214 RESID 320 (R): H 8.467 8.467 7.836 0.631 RESID 321 (M): N 119.464 119.464 119.329 0.135 RESID 321 (M): CB 30.305 30.305 35.293 -4.988 RESID 321 (M): H 7.657 7.657 7.395 0.262 RESID 322 (R): N 123.100 123.100 120.554 2.546 RESID 322 (R): H 8.239 8.239 8.570 -0.331 RESID 323 (C): N 119.900 119.900 121.613 -1.713 RESID 323 (C): HA 4.062 4.062 4.225 -0.163 RESID 323 (C): CA 55.848 55.848 59.570 -3.722 RESID 323 (C): CB 24.344 24.344 29.000 -4.656 RESID 323 (C): H 8.335 8.335 9.103 -0.768 RESID 324 (K): N 126.400 126.400 120.944 5.456 RESID 324 (K): HA 4.339 4.339 4.268 0.071 RESID 324 (K): CA 51.770 51.770 57.597 -5.827 RESID 324 (K): CB 31.952 31.952 33.386 -1.434 RESID 324 (K): H 8.687 8.687 8.594 0.093 RESID 325 (E): N 126.339 126.339 118.405 7.934 RESID 325 (E): CB 27.457 27.457 27.651 -0.194 RESID 325 (E): H 8.612 8.612 8.489 0.123 RESID 326 (V): N 124.540 124.540 119.900 4.640 RESID 326 (V): HA 4.598 4.598 3.892 0.706 RESID 326 (V): CB 31.062 31.062 34.346 -3.284 RESID 326 (V): H 9.125 9.125 7.803 1.322 RESID 327 (Q): N 126.554 126.554 123.404 3.150 RESID 327 (Q): CB 26.648 26.648 30.678 -4.030 RESID 327 (Q): H 8.843 8.843 8.537 0.306 RESID 328 (V): N 128.378 128.378 119.447 8.931 RESID 328 (V): CB 28.740 28.740 35.611 -6.871 RESID 328 (V): H 8.404 8.404 8.133 0.271 RESID 329 (I): N 127.033 127.033 123.956 3.077 RESID 329 (I): HA 5.034 5.034 4.710 0.324 RESID 329 (I): CB 35.900 35.900 41.417 -5.517 RESID 329 (I): H 9.475 9.475 8.160 1.315 RESID 330 (P): HA 5.209 5.209 4.730 0.479 RESID 330 (P): CA 59.600 59.600 62.234 -2.634 RESID 331 (W): N 120.805 120.805 122.554 -1.749 RESID 331 (W): CB 29.589 29.589 29.898 -0.309 RESID 331 (W): H 10.250 10.250 8.194 2.056 RESID 332 (V): N 130.500 130.500 127.715 2.785 RESID 332 (V): HA 4.886 4.886 4.641 0.244 RESID 332 (V): CA 57.871 57.871 60.581 -2.710 RESID 332 (V): CB 28.900 28.900 33.766 -4.866 RESID 332 (V): H 7.842 7.842 8.875 -1.033 RESID 333 (L): N 125.955 125.955 129.925 -3.970 RESID 333 (L): HA 4.080 4.080 4.154 -0.074 RESID 333 (L): CA 55.500 55.500 58.226 -2.726 RESID 333 (L): CB 37.573 37.573 42.041 -4.468 RESID 333 (L): H 8.452 8.452 8.902 -0.450 RESID 334 (A): N 120.741 120.741 117.704 3.037 RESID 334 (A): HA 4.096 4.096 3.967 0.129 RESID 334 (A): CA 51.210 51.210 53.501 -2.291 RESID 334 (A): CB 15.908 15.908 17.827 -1.919 RESID 334 (A): H 7.952 7.952 8.374 -0.422 RESID 335 (D): N 116.263 116.263 116.280 -0.017 RESID 335 (D): HA 4.921 4.921 4.661 0.260 RESID 335 (D): CA 52.320 52.320 54.905 -2.585 RESID 335 (D): H 7.677 7.677 8.292 -0.615 RESID 336 (S): N 113.949 113.949 113.659 0.290 RESID 336 (S): CB 61.415 61.415 66.013 -4.598 RESID 336 (S): H 7.891 7.891 8.217 -0.326 RESID 337 (N): N 117.100 117.100 117.795 -0.695 RESID 337 (N): HA 5.250 5.250 5.257 -0.007 RESID 337 (N): CA 50.433 50.433 52.962 -2.529 RESID 337 (N): CB 41.491 41.491 42.091 -0.600 RESID 337 (N): H 7.434 7.434 7.764 -0.330 RESID 338 (F): N 121.800 121.800 119.522 2.278 RESID 338 (F): CB 38.609 38.609 43.058 -4.449 RESID 338 (F): H 8.619 8.619 8.237 0.382 RESID 339 (V): N 127.256 127.256 119.777 7.479 RESID 339 (V): HA 4.056 4.056 4.588 -0.531 RESID 339 (V): CA 57.700 57.700 59.086 -1.386 RESID 339 (V): CB 30.120 30.120 34.236 -4.116 RESID 339 (V): H 7.764 7.764 7.689 0.075 RESID 340 (R): N 126.521 126.521 123.125 3.396 RESID 340 (R): HA 3.806 3.806 4.542 -0.736 RESID 340 (R): CA 54.556 54.556 55.009 -0.453 RESID 340 (R): CB 28.252 28.252 29.891 -1.639 RESID 340 (R): H 7.732 7.732 8.311 -0.579 RESID 341 (S): N 112.448 112.448 115.254 -2.806 RESID 341 (S): HA 4.809 4.809 4.781 0.028 RESID 341 (S): CA 51.743 51.743 54.651 -2.908 RESID 341 (S): CB 61.450 61.450 64.682 -3.232 RESID 341 (S): H 7.501 7.501 7.814 -0.313 RESID 342 (P): HA 4.146 4.146 4.589 -0.443 RESID 342 (P): CA 60.820 60.820 63.727 -2.907 RESID 342 (P): CB 29.078 29.078 31.907 -2.829 RESID 343 (S): N 113.854 113.854 114.936 -1.082 RESID 343 (S): HA 4.182 4.182 4.735 -0.553 RESID 343 (S): CA 55.912 55.912 57.234 -1.322 RESID 343 (S): CB 57.500 57.500 65.683 -8.183 RESID 343 (S): H 8.012 8.012 7.602 0.410 RESID 344 (Q): HA 3.729 3.729 4.539 -0.810 RESID 344 (Q): CA 54.023 54.023 55.010 -0.987 RESID 345 (R): N 122.400 122.400 123.011 -0.611 RESID 345 (R): HA 4.128 4.128 4.654 -0.526 RESID 345 (R): CA 52.652 52.652 55.707 -3.055 RESID 345 (R): CB 28.152 28.152 31.783 -3.631 RESID 345 (R): H 8.146 8.146 8.448 -0.302 RESID 346 (L): N 126.187 126.187 120.531 5.656 RESID 346 (L): HA 4.087 4.087 4.504 -0.417 RESID 346 (L): CA 50.752 50.752 54.736 -3.984 RESID 346 (L): CB 37.727 37.727 44.742 -7.015 RESID 346 (L): H 8.394 8.394 8.311 0.083 RESID 347 (D): N 125.035 125.035 123.836 1.199 RESID 347 (D): HA 3.891 3.891 4.944 -1.053 RESID 347 (D): CA 48.457 48.457 52.019 -3.562 RESID 347 (D): CB 39.439 39.439 43.526 -4.087 RESID 347 (D): H 7.647 7.647 8.344 -0.697 RESID 348 (P): HA 4.007 4.007 4.601 -0.594 RESID 348 (P): CA 62.347 62.347 63.401 -1.054 RESID 349 (S): N 113.510 113.510 114.976 -1.466 RESID 349 (S): HA 4.175 4.175 4.473 -0.298 RESID 349 (S): CA 57.172 57.172 59.561 -2.389 RESID 349 (S): H 8.291 8.291 7.998 0.293 RESID 350 (R): N 120.040 120.040 120.658 -0.618 RESID 350 (R): HA 3.622 3.622 4.587 -0.965 RESID 350 (R): CA 51.600 51.600 55.097 -3.497 RESID 350 (R): CB 27.914 27.914 31.511 -3.597 RESID 350 (R): H 7.203 7.203 7.617 -0.414 RESID 351 (T): N 118.200 118.200 115.791 2.409 RESID 351 (T): HA 4.510 4.510 5.496 -0.986 RESID 351 (T): CA 58.805 58.805 60.328 -1.524 RESID 351 (T): CB 67.675 67.675 70.946 -3.271 RESID 351 (T): H 7.157 7.157 8.249 -1.092 RESID 352 (V): N 118.051 118.051 119.657 -1.606 RESID 352 (V): HA 5.066 5.066 4.716 0.350 RESID 352 (V): CA 55.550 55.550 59.729 -4.179 RESID 352 (V): CB 30.362 30.362 34.735 -4.373 RESID 352 (V): H 9.381 9.381 8.092 1.289 RESID 353 (F): N 124.450 124.450 123.825 0.625 RESID 353 (F): HA 4.925 4.925 5.005 -0.080 RESID 353 (F): CA 53.600 53.600 58.174 -4.574 RESID 353 (F): CB 38.992 38.992 41.207 -2.215 RESID 353 (F): H 9.310 9.310 8.241 1.069 RESID 354 (V): N 126.588 126.588 124.116 2.472 RESID 354 (V): CB 29.794 29.794 35.268 -5.474 RESID 354 (V): H 8.226 8.226 8.004 0.222 RESID 355 (G): N 113.064 113.064 110.878 2.186 RESID 355 (G): CA 40.400 40.400 44.950 -4.550 RESID 355 (G): H 8.953 8.953 8.141 0.812 RESID 356 (A): N 119.100 119.100 121.235 -2.135 RESID 356 (A): HA 3.867 3.867 4.047 -0.180 RESID 356 (A): CA 49.376 49.376 53.261 -3.885 RESID 356 (A): CB 13.912 13.912 17.494 -3.582 RESID 356 (A): H 8.297 8.297 8.613 -0.316 RESID 357 (L): N 114.579 114.579 119.812 -5.233 RESID 357 (L): HA 3.568 3.568 4.399 -0.831 RESID 357 (L): CA 52.572 52.572 54.193 -1.621 RESID 357 (L): CB 39.000 39.000 41.236 -2.236 RESID 357 (L): H 7.797 7.797 7.635 0.162 RESID 359 (G): N 116.445 116.445 107.289 9.156 RESID 359 (G): CA 43.900 43.900 44.992 -1.091 RESID 359 (G): H 8.041 8.041 8.327 -0.286 RESID 360 (M): N 119.793 119.793 113.204 6.589 RESID 360 (M): CB 29.357 29.357 33.765 -4.408 RESID 360 (M): H 9.831 9.831 7.347 2.484 RESID 361 (L): N 118.702 118.702 123.908 -5.206 RESID 361 (L): CB 39.959 39.959 43.624 -3.665 RESID 361 (L): H 7.428 7.428 7.757 -0.329 RESID 362 (N): N 117.397 117.397 117.305 0.092 RESID 362 (N): CB 36.157 36.157 40.475 -4.318 RESID 362 (N): H 7.258 7.258 7.849 -0.591 RESID 363 (A): N 122.300 122.300 119.433 2.867 RESID 363 (A): CB 14.500 14.500 18.720 -4.220 RESID 363 (A): H 8.303 8.303 8.580 -0.277 RESID 364 (E): N 119.315 119.315 117.880 1.435 RESID 364 (E): HA 2.756 2.756 3.666 -0.910 RESID 364 (E): CA 56.290 56.290 58.647 -2.357 RESID 364 (E): CB 24.819 24.819 29.124 -4.305 RESID 364 (E): H 8.105 8.105 8.034 0.071 RESID 365 (A): N 120.919 120.919 121.478 -0.559 RESID 365 (A): HA 3.507 3.507 4.312 -0.805 RESID 365 (A): CA 52.305 52.305 54.610 -2.305 RESID 365 (A): CB 16.307 16.307 18.889 -2.582 RESID 365 (A): H 7.828 7.828 7.549 0.279 RESID 366 (L): N 117.679 117.679 119.196 -1.517 RESID 366 (L): HA 3.515 3.515 4.006 -0.491 RESID 366 (L): CA 54.761 54.761 57.373 -2.612 RESID 366 (L): CB 39.200 39.200 41.752 -2.552 RESID 366 (L): H 7.688 7.688 7.552 0.136 RESID 367 (A): N 117.600 117.600 120.765 -3.165 RESID 367 (A): HA 3.534 3.534 3.947 -0.413 RESID 367 (A): CA 51.844 51.844 54.578 -2.734 RESID 367 (A): CB 15.450 15.450 17.907 -2.457 RESID 367 (A): H 7.969 7.969 7.949 0.020 RESID 368 (A): N 121.177 121.177 121.655 -0.478 RESID 368 (A): HA 3.716 3.716 4.098 -0.382 RESID 368 (A): CA 52.237 52.237 54.867 -2.630 RESID 368 (A): CB 14.735 14.735 18.445 -3.711 RESID 368 (A): H 7.736 7.736 7.356 0.380 RESID 369 (I): N 118.905 118.905 118.475 0.430 RESID 369 (I): HA 2.305 2.305 3.061 -0.756 RESID 369 (I): CA 61.408 61.408 64.805 -3.397 RESID 369 (I): CB 35.174 35.174 37.701 -2.527 RESID 369 (I): H 7.819 7.819 7.467 0.352 RESID 370 (L): N 115.991 115.991 118.218 -2.227 RESID 370 (L): HA 3.921 3.921 3.523 0.398 RESID 370 (L): CA 56.305 56.305 56.746 -0.441 RESID 370 (L): H 7.463 7.463 7.460 0.003 RESID 371 (N): N 121.551 121.551 116.485 5.066 RESID 371 (N): HA 4.151 4.151 4.626 -0.475 RESID 371 (N): CA 55.000 55.000 55.179 -0.179 RESID 371 (N): H 8.662 8.662 8.207 0.455 RESID 372 (D): N 122.300 122.300 118.691 3.609 RESID 372 (D): HA 4.279 4.279 4.752 -0.473 RESID 372 (D): CA 54.200 54.200 55.025 -0.825 RESID 372 (D): CB 37.511 37.511 41.619 -4.108 RESID 372 (D): H 8.388 8.388 7.616 0.772 RESID 373 (L): N 115.880 115.880 118.921 -3.041 RESID 373 (L): HA 3.859 3.859 4.351 -0.492 RESID 373 (L): CA 53.800 53.800 56.132 -2.332 RESID 373 (L): CB 38.730 38.730 42.669 -3.938 RESID 373 (L): H 7.095 7.095 7.280 -0.185 RESID 374 (F): N 115.377 115.377 116.619 -1.242 RESID 374 (F): HA 4.155 4.155 4.714 -0.559 RESID 374 (F): CA 54.750 54.750 55.685 -0.935 RESID 374 (F): H 8.142 8.142 7.437 0.705 RESID 375 (G): N 111.480 111.480 108.030 3.450 RESID 375 (G): CA 41.382 41.382 45.893 -4.511 RESID 375 (G): H 8.154 8.154 8.077 0.077 RESID 376 (G): N 99.757 99.757 107.173 -7.416 RESID 376 (G): CA 44.360 44.360 45.235 -0.875 RESID 376 (G): H 7.762 7.762 7.982 -0.220 RESID 377 (V): N 120.698 120.698 118.859 1.839 RESID 377 (V): HA 3.596 3.596 4.701 -1.105 RESID 377 (V): CA 62.152 62.152 60.532 1.620 RESID 377 (V): CB 29.000 29.000 35.004 -6.004 RESID 377 (V): H 8.092 8.092 7.900 0.192 RESID 378 (V): N 120.667 120.667 117.211 3.456 RESID 378 (V): HA 4.344 4.344 4.490 -0.146 RESID 378 (V): CA 58.652 58.652 62.157 -3.506 RESID 378 (V): CB 30.509 30.509 35.254 -4.745 RESID 378 (V): H 8.678 8.678 8.129 0.549 RESID 379 (Y): N 123.434 123.434 120.134 3.300 RESID 379 (Y): HA 5.514 5.514 5.109 0.405 RESID 379 (Y): CA 53.800 53.800 57.141 -3.341 RESID 379 (Y): CB 40.805 40.805 41.823 -1.018 RESID 379 (Y): H 7.306 7.306 7.659 -0.353 RESID 380 (A): N 128.804 128.804 123.979 4.825 RESID 380 (A): HA 4.768 4.768 4.577 0.191 RESID 380 (A): CA 48.025 48.025 50.445 -2.420 RESID 380 (A): CB 21.650 21.650 22.503 -0.853 RESID 380 (A): H 8.063 8.063 7.861 0.202 RESID 381 (G): N 107.523 107.523 106.814 0.709 RESID 381 (G): CA 41.262 41.262 45.176 -3.914 RESID 381 (G): H 8.706 8.706 8.712 -0.006 RESID 382 (I): HA 4.034 4.034 4.462 -0.428 RESID 382 (I): CA 55.952 55.952 59.135 -3.183 RESID 382 (I): CB 35.752 35.752 39.278 -3.526 RESID 383 (D): N 128.890 128.890 126.539 2.351 RESID 383 (D): HA 4.123 4.123 4.724 -0.601 RESID 383 (D): CA 55.300 55.300 52.972 2.328 RESID 383 (D): CB 37.305 37.305 40.267 -2.962 RESID 383 (D): H 8.729 8.729 8.763 -0.034 RESID 384 (T): N 112.389 112.389 114.807 -2.418 RESID 384 (T): HA 4.715 4.715 4.335 0.380 RESID 384 (T): CA 56.409 56.409 62.068 -5.659 RESID 384 (T): CB 70.248 70.248 69.734 0.514 RESID 384 (T): H 8.346 8.346 7.608 0.738 RESID 385 (D): N 121.391 121.391 120.033 1.358 RESID 385 (D): CB 38.550 38.550 43.495 -4.945 RESID 385 (D): H 8.505 8.505 7.841 0.664 RESID 386 (K): CB 28.178 28.178 31.059 -2.881 RESID 387 (H): N 119.636 119.636 116.544 3.092 RESID 387 (H): HA 4.010 4.010 4.264 -0.254 RESID 387 (H): CA 53.600 53.600 57.307 -3.707 RESID 387 (H): H 8.032 8.032 8.233 -0.201 RESID 388 (K): N 119.631 119.631 118.366 1.265 RESID 388 (K): CB 26.532 26.532 33.358 -6.826 RESID 388 (K): H 8.722 8.722 7.620 1.102 RESID 389 (Y): N 122.155 122.155 115.088 7.067 RESID 389 (Y): CB 39.577 39.577 35.244 4.333 RESID 389 (Y): H 8.009 8.009 8.260 -0.251 RESID 390 (P): CB 30.051 30.051 32.594 -2.543 RESID 391 (I): N 113.592 113.592 118.653 -5.061 RESID 391 (I): HA 4.144 4.144 3.886 0.258 RESID 391 (I): CA 60.021 60.021 61.948 -1.927 RESID 391 (I): H 7.308 7.308 8.502 -1.194 RESID 392 (G): N 110.863 110.863 104.064 6.799 RESID 392 (G): CA 43.165 43.165 44.614 -1.448 RESID 392 (G): H 8.098 8.098 8.515 -0.417 RESID 393 (S): N 111.682 111.682 114.239 -2.557 RESID 393 (S): HA 5.218 5.218 5.376 -0.158 RESID 393 (S): CA 53.762 53.762 57.713 -3.951 RESID 393 (S): CB 64.965 64.965 67.026 -2.062 RESID 393 (S): H 7.053 7.053 7.521 -0.468 RESID 394 (G): N 110.075 110.075 108.704 1.371 RESID 394 (G): CA 42.752 42.752 45.812 -3.061 RESID 394 (G): H 8.951 8.951 8.351 0.600 RESID 395 (R): N 120.028 120.028 116.379 3.649 RESID 395 (R): HA 5.496 5.496 5.327 0.169 RESID 395 (R): CA 51.392 51.392 54.970 -3.578 RESID 395 (R): CB 31.181 31.181 35.629 -4.448 RESID 395 (R): H 9.049 9.049 8.824 0.225 RESID 396 (V): N 119.901 119.901 118.738 1.163 RESID 396 (V): HA 5.513 5.513 4.393 1.120 RESID 396 (V): CA 58.482 58.482 59.821 -1.339 RESID 396 (V): CB 32.700 32.700 35.985 -3.285 RESID 396 (V): H 8.331 8.331 8.014 0.317 RESID 397 (T): N 124.626 124.626 118.708 5.918 RESID 397 (T): CB 67.965 67.965 71.798 -3.833 RESID 397 (T): H 8.740 8.740 8.584 0.156 RESID 398 (F): N 126.000 126.000 120.881 5.119 RESID 398 (F): HA 5.518 5.518 4.964 0.554 RESID 398 (F): CA 53.898 53.898 57.084 -3.186 RESID 398 (F): CB 40.472 40.472 41.929 -1.457 RESID 398 (F): H 8.710 8.710 8.046 0.664 RESID 399 (N): N 116.947 116.947 117.743 -0.796 RESID 399 (N): CB 35.503 35.503 40.639 -5.136 RESID 399 (N): H 9.754 9.754 8.907 0.847 RESID 400 (N): N 112.569 112.569 117.646 -5.077 RESID 400 (N): HA 4.885 4.885 5.059 -0.174 RESID 400 (N): CA 49.692 49.692 52.657 -2.965 RESID 400 (N): H 7.368 7.368 8.265 -0.897 RESID 401 (Q): N 123.400 123.400 119.593 3.807 RESID 401 (Q): H 9.082 9.082 8.615 0.467 RESID 402 (R): N 121.621 121.621 121.539 0.082 RESID 402 (R): HA 3.858 3.858 3.945 -0.087 RESID 402 (R): CA 57.262 57.262 59.351 -2.089 RESID 402 (R): CB 26.200 26.200 29.815 -3.615 RESID 402 (R): H 8.166 8.166 8.458 -0.292 RESID 403 (S): N 118.874 118.874 112.361 6.513 RESID 403 (S): HA 3.747 3.747 3.434 0.313 RESID 403 (S): CA 59.848 59.848 59.822 0.026 RESID 403 (S): H 8.757 8.757 8.136 0.621 RESID 404 (Y): N 118.993 118.993 124.583 -5.590 RESID 404 (Y): HA 3.000 3.000 3.872 -0.872 RESID 404 (Y): CA 57.800 57.800 60.804 -3.004 RESID 404 (Y): H 6.176 6.176 7.179 -1.003 RESID 405 (L): N 118.789 118.789 117.150 1.639 RESID 405 (L): HA 3.465 3.465 3.977 -0.512 RESID 405 (L): CA 54.157 54.157 57.142 -2.985 RESID 405 (L): CB 38.543 38.543 40.809 -2.266 RESID 405 (L): H 8.307 8.307 7.998 0.309 RESID 406 (K): N 121.409 121.409 119.486 1.923 RESID 406 (K): HA 3.671 3.671 4.034 -0.363 RESID 406 (K): CA 56.362 56.362 58.271 -1.909 RESID 406 (K): CB 29.700 29.700 31.954 -2.254 RESID 406 (K): H 7.951 7.951 7.337 0.614 RESID 407 (A): N 124.066 124.066 121.167 2.899 RESID 407 (A): HA 2.378 2.378 4.328 -1.950 RESID 407 (A): CA 51.505 51.505 54.806 -3.301 RESID 407 (A): CB 15.504 15.504 18.368 -2.864 RESID 407 (A): H 6.959 6.959 7.056 -0.097 RESID 408 (V): N 114.077 114.077 113.225 0.852 RESID 408 (V): HA 3.093 3.093 3.899 -0.806 RESID 408 (V): CA 62.520 62.520 64.271 -1.751 RESID 408 (V): CB 28.750 28.750 31.700 -2.950 RESID 408 (V): H 7.469 7.469 7.185 0.284 RESID 409 (S): N 114.801 114.801 114.637 0.164 RESID 409 (S): HA 4.015 4.015 4.494 -0.479 RESID 409 (S): CA 57.888 57.888 58.496 -0.608 RESID 409 (S): CB 60.140 60.140 64.091 -3.951 RESID 409 (S): H 7.740 7.740 7.671 0.069 RESID 410 (A): N 124.466 124.466 124.581 -0.115 RESID 410 (A): HA 4.075 4.075 4.364 -0.289 RESID 410 (A): CA 51.996 51.996 52.735 -0.739 RESID 410 (A): CB 16.000 16.000 19.672 -3.672 RESID 410 (A): H 7.468 7.468 7.649 -0.181 RESID 411 (A): N 114.674 114.674 119.218 -4.544 RESID 411 (A): HA 3.936 3.936 3.952 -0.016 RESID 411 (A): CA 54.552 54.552 53.949 0.603 RESID 411 (A): CB 15.857 15.857 18.116 -2.260 RESID 411 (A): H 7.193 7.193 7.983 -0.790 RESID 412 (F): N 119.450 119.450 116.300 3.150 RESID 412 (F): HA 5.405 5.405 5.515 -0.110 RESID 412 (F): CA 53.754 53.754 57.468 -3.714 RESID 412 (F): CB 40.405 40.405 43.641 -3.236 RESID 412 (F): H 9.011 9.011 7.574 1.437 RESID 413 (V): N 117.908 117.908 116.595 1.313 RESID 413 (V): CB 33.273 33.273 35.500 -2.227 RESID 413 (V): H 8.389 8.389 8.386 0.003 RESID 414 (E): N 128.444 128.444 120.962 7.482 RESID 414 (E): HA 5.231 5.231 5.105 0.126 RESID 414 (E): CA 52.975 52.975 54.979 -2.004 RESID 414 (E): CB 28.698 28.698 32.136 -3.438 RESID 414 (E): H 9.022 9.022 8.012 1.010 RESID 415 (I): N 129.990 129.990 124.071 5.919 RESID 415 (I): CB 36.922 36.922 39.374 -2.452 RESID 415 (I): H 9.098 9.098 8.988 0.110 RESID 416 (K): N 128.953 128.953 127.960 0.993 RESID 416 (K): HA 4.925 4.925 4.627 0.298 RESID 416 (K): CA 52.800 52.800 54.924 -2.124 RESID 416 (K): CB 31.000 31.000 32.537 -1.537 RESID 416 (K): H 9.154 9.154 8.721 0.433 RESID 417 (T): N 114.926 114.926 115.249 -0.323 RESID 417 (T): HA 4.864 4.864 4.345 0.519 RESID 417 (T): CA 55.919 55.919 62.092 -6.173 RESID 417 (T): CB 69.375 69.375 69.610 -0.235 RESID 417 (T): H 8.095 8.095 7.785 0.310 RESID 418 (T): N 112.719 112.719 115.831 -3.112 RESID 418 (T): HA 3.835 3.835 4.196 -0.361 RESID 418 (T): CA 61.900 61.900 64.053 -2.153 RESID 418 (T): CB 65.720 65.720 68.528 -2.808 RESID 418 (T): H 8.451 8.451 8.687 -0.236 RESID 419 (K): N 117.185 117.185 116.500 0.685 RESID 419 (K): HA 4.314 4.314 4.509 -0.195 RESID 419 (K): CA 53.000 53.000 55.978 -2.978 RESID 419 (K): CB 31.400 31.400 33.430 -2.030 RESID 419 (K): H 7.401 7.401 7.913 -0.512 RESID 420 (F): N 114.770 114.770 121.612 -6.842 RESID 420 (F): HA 4.816 4.816 4.837 -0.021 RESID 420 (F): CA 54.297 54.297 58.092 -3.795 RESID 420 (F): CB 37.500 37.500 42.436 -4.936 RESID 420 (F): H 6.878 6.878 7.387 -0.509 RESID 421 (T): N 116.972 116.972 117.191 -0.219 RESID 421 (T): HA 5.462 5.462 5.063 0.399 RESID 421 (T): CA 57.964 57.964 60.123 -2.159 RESID 421 (T): CB 68.120 68.120 69.945 -1.825 RESID 421 (T): H 8.395 8.395 7.788 0.607 RESID 422 (K): N 127.047 127.047 124.167 2.880 RESID 422 (K): CB 34.363 34.363 34.061 0.302 RESID 422 (K): H 9.248 9.248 7.982 1.266 RESID 423 (K): N 128.818 128.818 119.577 9.241 RESID 423 (K): HA 5.198 5.198 5.579 -0.381 RESID 423 (K): CA 52.759 52.759 54.911 -2.152 RESID 423 (K): CB 30.178 30.178 36.745 -6.567 RESID 423 (K): H 8.696 8.696 8.417 0.279 RESID 424 (V): N 121.380 121.380 113.560 7.820 RESID 424 (V): HA 5.047 5.047 4.653 0.394 RESID 424 (V): CA 56.500 56.500 59.760 -3.260 RESID 424 (V): CB 29.705 29.705 35.852 -6.147 RESID 424 (V): H 8.953 8.953 8.295 0.658 RESID 425 (Q): N 123.533 123.533 120.248 3.285 RESID 425 (Q): HA 4.790 4.790 4.672 0.118 RESID 425 (Q): CA 51.805 51.805 53.131 -1.326 RESID 425 (Q): CB 28.900 28.900 33.025 -4.125 RESID 425 (Q): H 7.855 7.855 7.904 -0.049 RESID 426 (I): N 125.572 125.572 122.866 2.706 RESID 426 (I): CB 36.957 36.957 41.637 -4.680 RESID 426 (I): H 8.423 8.423 7.965 0.458 RESID 427 (D): N 127.304 127.304 125.161 2.143 RESID 427 (D): HA 5.323 5.323 5.247 0.076 RESID 427 (D): CA 48.890 48.890 51.663 -2.773 RESID 427 (D): CB 41.791 41.791 44.499 -2.708 RESID 427 (D): H 8.972 8.972 9.002 -0.030 N HA C CA CB H RESID 220 (W): 5.003 ----- ----- ----- -0.533 -0.130 RESID 221 (S): 8.378 0.906 ----- -7.202 -1.011 -1.053 RESID 222 (G): 5.576 ----- ----- -2.878 ----- -1.667 RESID 223 (Q): 2.583 0.584 ----- -6.125 -1.187 0.678 RESID 224 (L): 6.046 -0.217 ----- -0.979 -5.221 1.266 RESID 225 (P): ----- -0.522 ----- -1.982 -0.086 ----- RESID 226 (P): ----- -0.176 ----- -3.951 -4.292 ----- RESID 227 (R): 4.369 -0.515 ----- -3.108 -5.462 0.830 RESID 228 (N): 7.216 ----- ----- ----- -1.036 -0.318 RESID 229 (Y): 5.491 ----- ----- ----- -1.959 0.841 RESID 230 (K): 3.139 ----- ----- ----- ----- 0.498 RESID 231 (N): ----- ----- ----- ----- -3.526 ----- RESID 232 (P): ----- -0.444 ----- -3.032 ----- ----- RESID 233 (I): 0.325 -0.144 ----- -1.739 -4.783 -0.694 RESID 234 (Y): 4.158 -0.214 ----- -1.481 -2.427 0.750 RESID 235 (S): -4.913 ----- ----- ----- ----- 0.125 RESID 236 (C): 5.279 -0.566 ----- 2.291 -4.223 1.324 RESID 237 (K): 2.143 -0.156 ----- -5.278 ----- -0.172 RESID 238 (V): 3.975 0.721 ----- ----- -2.658 1.178 RESID 239 (F): -2.246 ----- ----- ----- ----- -0.728 RESID 240 (L): -1.301 0.118 ----- -4.140 -3.759 -0.148 RESID 241 (G): -2.193 ----- ----- -4.116 ----- 1.044 RESID 242 (G): 6.424 ----- ----- -1.729 ----- -0.295 RESID 243 (V): -3.361 -0.566 ----- -1.954 -3.955 -0.113 RESID 244 (P): ----- -0.755 ----- -4.611 ----- ----- RESID 245 (W): 4.114 -0.463 ----- -1.030 -3.932 0.647 RESID 246 (D): -4.424 -0.050 ----- -5.326 -5.060 0.359 RESID 247 (I): 8.500 0.052 ----- -6.051 -1.132 -1.234 RESID 248 (T): -1.046 ----- ----- ----- ----- -0.079 RESID 249 (E): -1.928 -0.267 ----- -0.460 -2.210 0.448 RESID 250 (A): -1.071 -0.194 ----- -1.788 -3.264 0.252 RESID 251 (G): -0.925 ----- ----- -2.361 ----- 0.171 RESID 252 (L): 3.065 0.135 ----- -1.627 -1.727 0.412 RESID 253 (V): 3.275 0.247 ----- -1.385 -2.261 1.277 RESID 254 (N): 0.078 -0.407 ----- -1.705 -2.735 0.318 RESID 255 (T): 0.598 -0.565 ----- -0.695 -3.732 -0.096 RESID 256 (F): -2.044 ----- ----- ----- -2.026 0.366 RESID 257 (R): 1.013 0.119 ----- ----- -4.500 0.726 RESID 258 (V): -3.945 -0.161 ----- -3.883 -2.963 -1.414 RESID 259 (F): -0.458 -0.189 ----- ----- -3.236 -0.389 RESID 260 (G): 1.880 ----- ----- -4.650 ----- -0.276 RESID 261 (S): -1.698 -0.375 ----- -0.871 -3.083 -0.205 RESID 262 (L): 1.338 ----- ----- ----- -1.829 -0.022 RESID 263 (S): -4.610 -0.360 ----- -3.486 -2.782 -0.168 RESID 264 (V): -0.427 0.218 ----- ----- -3.636 0.066 RESID 265 (E): -0.598 -0.226 ----- -3.572 -3.273 0.542 RESID 268 (G): 7.798 ----- ----- ----- ----- 1.345 RESID 269 (K): 6.529 -0.642 ----- 0.037 ----- -0.525 RESID 270 (D): -4.305 -0.199 ----- -4.268 -3.789 0.205 RESID 271 (G): -1.431 ----- ----- -0.940 ----- -0.298 RESID 272 (K): 4.891 -0.276 ----- -1.345 -2.473 0.196 RESID 273 (H): 1.701 0.618 ----- -5.165 -2.176 0.126 RESID 274 (P): ----- ----- ----- ----- -3.313 ----- RESID 275 (R): 1.591 -0.017 ----- ----- 0.036 0.332 RESID 276 (C): -0.274 ----- ----- ----- -2.350 -0.549 RESID 277 (P): ----- -0.597 ----- -1.412 ----- ----- RESID 279 (K): -5.664 ----- ----- ----- -3.907 -0.280 RESID 280 (G): -0.967 ----- ----- ----- ----- -0.920 RESID 281 (Y): 0.737 0.048 ----- -3.806 -1.718 -0.186 RESID 282 (V): -4.181 ----- ----- ----- -4.296 -0.780 RESID 283 (Y): -3.177 ----- ----- ----- -1.693 1.005 RESID 284 (L): -0.849 ----- ----- ----- -5.200 0.230 RESID 285 (V): 4.835 -0.332 ----- -2.972 -4.124 0.355 RESID 286 (F): 4.922 ----- ----- ----- -3.184 0.355 RESID 287 (E): -1.748 -0.281 ----- -0.100 -0.067 -0.791 RESID 288 (L): -6.014 0.374 ----- ----- 1.234 0.181 RESID 289 (E): 8.662 -0.731 ----- 0.091 -5.777 0.778 RESID 290 (K): -1.944 -0.384 ----- -2.936 -3.580 -0.029 RESID 291 (S): 1.414 0.142 ----- -1.593 -2.273 0.136 RESID 292 (V): -0.665 -0.856 ----- -2.369 -2.668 -0.085 RESID 293 (R): -0.637 -0.687 ----- -1.833 -3.044 -0.828 RESID 294 (S): -0.071 -0.197 ----- -1.979 -3.183 0.353 RESID 295 (L): 5.356 -1.427 ----- -2.849 -4.720 0.306 RESID 296 (L): 0.222 -0.614 ----- -1.849 -5.103 0.601 RESID 297 (Q): 2.119 -0.305 ----- -1.202 -3.533 -0.029 RESID 298 (A): -1.124 0.208 ----- -3.172 -2.537 -0.267 RESID 299 (C): 1.085 -0.200 ----- ----- ----- -0.064 RESID 300 (S): 4.374 ----- ----- ----- -4.127 0.743 RESID 301 (H): 1.997 0.262 ----- -2.415 -4.865 -0.183 RESID 302 (D): 4.123 0.015 ----- -3.707 -5.353 1.123 RESID 303 (P): ----- -0.409 ----- -2.727 -2.562 ----- RESID 304 (L): 3.026 0.200 ----- -3.853 -2.120 0.794 RESID 305 (S): 4.028 ----- ----- ----- -2.399 -0.762 RESID 306 (P): ----- -0.225 ----- -2.569 -3.178 ----- RESID 307 (D): -0.640 -0.436 ----- -2.587 -3.792 -0.283 RESID 308 (G): 1.378 ----- ----- -2.783 ----- 0.427 RESID 309 (L): 1.326 -0.341 ----- -2.013 -5.439 0.257 RESID 310 (S): 1.336 -0.359 ----- -2.706 -3.628 -0.337 RESID 311 (E): 1.672 ----- ----- ----- -3.776 0.056 RESID 312 (Y): 1.006 0.215 ----- -4.231 -1.977 0.079 RESID 313 (Y): -0.741 -0.658 ----- -1.979 ----- -0.394 RESID 314 (F): 3.902 0.703 ----- -1.557 ----- 1.082 RESID 315 (K): 6.332 0.556 ----- -0.798 -2.993 -0.170 RESID 316 (M): 1.479 ----- ----- ----- 1.815 0.287 RESID 317 (S): 1.558 -0.156 ----- -3.840 -1.425 0.598 RESID 318 (S): 3.484 ----- ----- ----- ----- 0.486 RESID 320 (R): -1.557 -0.256 ----- -2.361 -4.214 0.631 RESID 321 (M): 0.135 ----- ----- ----- -4.988 0.262 RESID 322 (R): 2.546 ----- ----- ----- ----- -0.331 RESID 323 (C): -1.713 -0.163 ----- -3.722 -4.656 -0.768 RESID 324 (K): 5.456 0.071 ----- -5.827 -1.434 0.093 RESID 325 (E): 7.934 ----- ----- ----- -0.194 0.123 RESID 326 (V): 4.640 0.706 ----- ----- -3.284 1.322 RESID 327 (Q): 3.150 ----- ----- ----- -4.030 0.306 RESID 328 (V): 8.931 ----- ----- ----- -6.871 0.271 RESID 329 (I): 3.077 0.324 ----- ----- -5.517 1.315 RESID 330 (P): ----- 0.479 ----- -2.634 ----- ----- RESID 331 (W): -1.749 ----- ----- ----- -0.309 2.056 RESID 332 (V): 2.785 0.244 ----- -2.710 -4.866 -1.033 RESID 333 (L): -3.970 -0.074 ----- -2.726 -4.468 -0.450 RESID 334 (A): 3.037 0.129 ----- -2.291 -1.919 -0.422 RESID 335 (D): -0.017 0.260 ----- -2.585 ----- -0.615 RESID 336 (S): 0.290 ----- ----- ----- -4.598 -0.326 RESID 337 (N): -0.695 -0.007 ----- -2.529 -0.600 -0.330 RESID 338 (F): 2.278 ----- ----- ----- -4.449 0.382 RESID 339 (V): 7.479 -0.531 ----- -1.386 -4.116 0.075 RESID 340 (R): 3.396 -0.736 ----- -0.453 -1.639 -0.579 RESID 341 (S): -2.806 0.028 ----- -2.908 -3.232 -0.313 RESID 342 (P): ----- -0.443 ----- -2.907 -2.829 ----- RESID 343 (S): -1.082 -0.553 ----- -1.322 -8.183 0.410 RESID 344 (Q): ----- -0.810 ----- -0.987 ----- ----- RESID 345 (R): -0.611 -0.526 ----- -3.055 -3.631 -0.302 RESID 346 (L): 5.656 -0.417 ----- -3.984 -7.015 0.083 RESID 347 (D): 1.199 -1.053 ----- -3.562 -4.087 -0.697 RESID 348 (P): ----- -0.594 ----- -1.054 ----- ----- RESID 349 (S): -1.466 -0.298 ----- -2.389 ----- 0.293 RESID 350 (R): -0.618 -0.965 ----- -3.497 -3.597 -0.414 RESID 351 (T): 2.409 -0.986 ----- -1.524 -3.271 -1.092 RESID 352 (V): -1.606 0.350 ----- -4.179 -4.373 1.289 RESID 353 (F): 0.625 -0.080 ----- -4.574 -2.215 1.069 RESID 354 (V): 2.472 ----- ----- ----- -5.474 0.222 RESID 355 (G): 2.186 ----- ----- -4.550 ----- 0.812 RESID 356 (A): -2.135 -0.180 ----- -3.885 -3.582 -0.316 RESID 357 (L): -5.233 -0.831 ----- -1.621 -2.236 0.162 RESID 359 (G): 9.156 ----- ----- -1.091 ----- -0.286 RESID 360 (M): 6.589 ----- ----- ----- -4.408 2.484 RESID 361 (L): -5.206 ----- ----- ----- -3.665 -0.329 RESID 362 (N): 0.092 ----- ----- ----- -4.318 -0.591 RESID 363 (A): 2.867 ----- ----- ----- -4.220 -0.277 RESID 364 (E): 1.435 -0.910 ----- -2.357 -4.305 0.071 RESID 365 (A): -0.559 -0.805 ----- -2.305 -2.582 0.279 RESID 366 (L): -1.517 -0.491 ----- -2.612 -2.552 0.136 RESID 367 (A): -3.165 -0.413 ----- -2.734 -2.457 0.020 RESID 368 (A): -0.478 -0.382 ----- -2.630 -3.711 0.380 RESID 369 (I): 0.430 -0.756 ----- -3.397 -2.527 0.352 RESID 370 (L): -2.227 0.398 ----- -0.441 ----- 0.003 RESID 371 (N): 5.066 -0.475 ----- -0.179 ----- 0.455 RESID 372 (D): 3.609 -0.473 ----- -0.825 -4.108 0.772 RESID 373 (L): -3.041 -0.492 ----- -2.332 -3.938 -0.185 RESID 374 (F): -1.242 -0.559 ----- -0.935 ----- 0.705 RESID 375 (G): 3.450 ----- ----- -4.511 ----- 0.077 RESID 376 (G): -7.416 ----- ----- -0.875 ----- -0.220 RESID 377 (V): 1.839 -1.105 ----- 1.620 -6.004 0.192 RESID 378 (V): 3.456 -0.146 ----- -3.506 -4.745 0.549 RESID 379 (Y): 3.300 0.405 ----- -3.341 -1.018 -0.353 RESID 380 (A): 4.825 0.191 ----- -2.420 -0.853 0.202 RESID 381 (G): 0.709 ----- ----- -3.914 ----- -0.006 RESID 382 (I): ----- -0.428 ----- -3.183 -3.526 ----- RESID 383 (D): 2.351 -0.601 ----- 2.328 -2.962 -0.034 RESID 384 (T): -2.418 0.380 ----- -5.659 0.514 0.738 RESID 385 (D): 1.358 ----- ----- ----- -4.945 0.664 RESID 386 (K): ----- ----- ----- ----- -2.881 ----- RESID 387 (H): 3.092 -0.254 ----- -3.707 ----- -0.201 RESID 388 (K): 1.265 ----- ----- ----- -6.826 1.102 RESID 389 (Y): 7.067 ----- ----- ----- 4.333 -0.251 RESID 390 (P): ----- ----- ----- ----- -2.543 ----- RESID 391 (I): -5.061 0.258 ----- -1.927 ----- -1.194 RESID 392 (G): 6.799 ----- ----- -1.448 ----- -0.417 RESID 393 (S): -2.557 -0.158 ----- -3.951 -2.062 -0.468 RESID 394 (G): 1.371 ----- ----- -3.061 ----- 0.600 RESID 395 (R): 3.649 0.169 ----- -3.578 -4.448 0.225 RESID 396 (V): 1.163 1.120 ----- -1.339 -3.285 0.317 RESID 397 (T): 5.918 ----- ----- ----- -3.833 0.156 RESID 398 (F): 5.119 0.554 ----- -3.186 -1.457 0.664 RESID 399 (N): -0.796 ----- ----- ----- -5.136 0.847 RESID 400 (N): -5.077 -0.174 ----- -2.965 ----- -0.897 RESID 401 (Q): 3.807 ----- ----- ----- ----- 0.467 RESID 402 (R): 0.082 -0.087 ----- -2.089 -3.615 -0.292 RESID 403 (S): 6.513 0.313 ----- 0.026 ----- 0.621 RESID 404 (Y): -5.590 -0.872 ----- -3.004 ----- -1.003 RESID 405 (L): 1.639 -0.512 ----- -2.985 -2.266 0.309 RESID 406 (K): 1.923 -0.363 ----- -1.909 -2.254 0.614 RESID 407 (A): 2.899 -1.950 ----- -3.301 -2.864 -0.097 RESID 408 (V): 0.852 -0.806 ----- -1.751 -2.950 0.284 RESID 409 (S): 0.164 -0.479 ----- -0.608 -3.951 0.069 RESID 410 (A): -0.115 -0.289 ----- -0.739 -3.672 -0.181 RESID 411 (A): -4.544 -0.016 ----- 0.603 -2.260 -0.790 RESID 412 (F): 3.150 -0.110 ----- -3.714 -3.236 1.437 RESID 413 (V): 1.313 ----- ----- ----- -2.227 0.003 RESID 414 (E): 7.482 0.126 ----- -2.004 -3.438 1.010 RESID 415 (I): 5.919 ----- ----- ----- -2.452 0.110 RESID 416 (K): 0.993 0.298 ----- -2.124 -1.537 0.433 RESID 417 (T): -0.323 0.519 ----- -6.173 -0.235 0.310 RESID 418 (T): -3.112 -0.361 ----- -2.153 -2.808 -0.236 RESID 419 (K): 0.685 -0.195 ----- -2.978 -2.030 -0.512 RESID 420 (F): -6.842 -0.021 ----- -3.795 -4.936 -0.509 RESID 421 (T): -0.219 0.399 ----- -2.159 -1.825 0.607 RESID 422 (K): 2.880 ----- ----- ----- 0.302 1.266 RESID 423 (K): 9.241 -0.381 ----- -2.152 -6.567 0.279 RESID 424 (V): 7.820 0.394 ----- -3.260 -6.147 0.658 RESID 425 (Q): 3.285 0.118 ----- -1.326 -4.125 -0.049 RESID 426 (I): 2.706 ----- ----- ----- -4.680 0.458 RESID 427 (D): 2.143 0.076 ----- -2.773 -2.708 -0.030 DATA CS_STAT_INFO N RMS: 3.782 ppm Count: 188 Average Difference: -1.327 +/- 3.551 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 169 Average Difference: 0.192 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.972 ppm Count: 146 Average Difference: 2.524 +/- 1.575 ppm DATA CS_STAT_INFO CB RMS: 3.595 ppm Count: 160 Average Difference: 3.149 +/- 1.740 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 188 Average Difference: -0.129 +/- 0.632 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 113.676 5.188 RESID 219 (T): HA 5.281 5.281 4.419 0.862 RESID 219 (T): CA 58.257 58.257 61.959 -3.702 RESID 219 (T): CB 68.621 68.621 70.038 -1.417 RESID 219 (T): H 8.401 8.401 8.317 0.084 RESID 220 (W): N 127.537 127.537 121.236 6.301 RESID 220 (W): CB 30.305 30.305 29.982 0.323 RESID 220 (W): H 9.110 9.110 8.809 0.301 RESID 221 (S): N 122.817 122.817 115.074 7.743 RESID 221 (S): HA 4.918 4.918 4.142 0.776 RESID 221 (S): CA 52.565 52.565 59.473 -6.908 RESID 221 (S): CB 61.639 61.639 62.166 -0.527 RESID 221 (S): H 7.608 7.608 8.146 -0.538 RESID 222 (G): N 110.307 110.307 106.125 4.182 RESID 222 (G): CA 42.022 42.022 44.809 -2.787 RESID 222 (G): H 5.867 5.867 8.146 -2.279 RESID 223 (Q): N 120.227 120.227 120.440 -0.213 RESID 223 (Q): HA 4.436 4.436 4.170 0.266 RESID 223 (Q): CA 51.100 51.100 56.008 -4.908 RESID 223 (Q): CB 27.570 27.570 28.829 -1.259 RESID 223 (Q): H 8.123 8.123 7.357 0.766 RESID 224 (L): N 125.745 125.745 121.274 4.471 RESID 224 (L): HA 4.467 4.467 4.662 -0.195 RESID 224 (L): CA 50.060 50.060 51.348 -1.288 RESID 224 (L): CB 36.893 36.893 42.730 -5.837 RESID 224 (L): H 8.683 8.683 7.155 1.528 RESID 225 (P): HA 4.277 4.277 4.644 -0.367 RESID 225 (P): CA 59.348 59.348 61.174 -1.826 RESID 225 (P): CB 31.332 31.332 31.089 0.243 RESID 226 (P): HA 4.212 4.212 4.408 -0.196 RESID 226 (P): CA 59.552 59.552 62.306 -2.754 RESID 226 (P): CB 28.575 28.575 33.325 -4.750 RESID 227 (R): N 122.257 122.257 117.447 4.810 RESID 227 (R): HA 4.026 4.026 3.502 0.524 RESID 227 (R): CA 51.800 51.800 57.101 -5.301 RESID 227 (R): CB 27.425 27.425 27.623 -0.198 RESID 227 (R): H 8.242 8.242 8.453 -0.211 RESID 228 (N): N 122.350 122.350 115.661 6.689 RESID 228 (N): CB 36.230 36.230 38.900 -2.670 RESID 228 (N): H 8.118 8.118 7.931 0.187 RESID 229 (Y): N 121.595 121.595 119.564 2.031 RESID 229 (Y): CB 36.457 36.457 37.728 -1.271 RESID 229 (Y): H 7.980 7.980 6.753 1.227 RESID 230 (K): N 124.331 124.331 119.457 4.874 RESID 230 (K): H 8.493 8.493 8.446 0.047 RESID 231 (N): CB 35.391 35.391 38.212 -2.821 RESID 232 (P): HA 3.959 3.959 4.411 -0.452 RESID 232 (P): CA 60.032 60.032 62.498 -2.466 RESID 233 (I): N 121.736 121.736 114.858 6.878 RESID 233 (I): HA 3.975 3.975 3.860 0.115 RESID 233 (I): CA 56.870 56.870 58.644 -1.774 RESID 233 (I): CB 36.395 36.395 39.270 -2.875 RESID 233 (I): H 7.109 7.109 7.991 -0.882 RESID 234 (Y): N 127.901 127.901 116.329 11.572 RESID 234 (Y): HA 5.062 5.062 5.368 -0.306 RESID 234 (Y): CA 55.705 55.705 56.666 -0.961 RESID 234 (Y): CB 37.805 37.805 40.651 -2.846 RESID 234 (Y): H 9.341 9.341 8.056 1.285 RESID 235 (S): N 111.601 111.601 115.679 -4.078 RESID 235 (S): H 8.721 8.721 8.665 0.056 RESID 236 (C): N 124.914 124.914 118.119 6.795 RESID 236 (C): HA 4.154 4.154 4.608 -0.454 RESID 236 (C): CA 59.700 59.700 57.133 2.567 RESID 236 (C): CB 24.610 24.610 29.123 -4.513 RESID 236 (C): H 8.971 8.971 7.574 1.397 RESID 237 (K): N 122.800 122.800 121.155 1.645 RESID 237 (K): HA 4.304 4.304 4.496 -0.192 RESID 237 (K): CA 51.609 51.609 56.417 -4.808 RESID 237 (K): H 8.362 8.362 8.194 0.168 RESID 238 (V): N 121.559 121.559 112.495 9.064 RESID 238 (V): HA 5.234 5.234 4.571 0.663 RESID 238 (V): CB 33.107 33.107 35.417 -2.310 RESID 238 (V): H 8.880 8.880 7.778 1.102 RESID 239 (F): N 127.003 127.003 121.512 5.491 RESID 239 (F): H 7.406 7.406 9.064 -1.658 RESID 240 (L): N 128.555 128.555 124.849 3.706 RESID 240 (L): HA 5.143 5.143 5.378 -0.235 RESID 240 (L): CA 49.556 49.556 54.306 -4.750 RESID 240 (L): CB 41.336 41.336 45.754 -4.418 RESID 240 (L): H 8.131 8.131 8.787 -0.656 RESID 241 (G): N 108.779 108.779 111.813 -3.034 RESID 241 (G): CA 41.260 41.260 46.066 -4.806 RESID 241 (G): H 9.078 9.078 8.440 0.638 RESID 242 (G): N 112.950 112.950 106.422 6.528 RESID 242 (G): CA 43.174 43.174 44.840 -1.665 RESID 242 (G): H 8.119 8.119 7.863 0.256 RESID 243 (V): N 114.959 114.959 117.026 -2.067 RESID 243 (V): HA 3.950 3.950 4.678 -0.728 RESID 243 (V): CA 56.800 56.800 58.382 -1.582 RESID 243 (V): CB 28.034 28.034 32.256 -4.222 RESID 243 (V): H 7.480 7.480 7.073 0.407 RESID 244 (P): HA 3.801 3.801 4.548 -0.747 RESID 244 (P): CA 60.448 60.448 64.007 -3.559 RESID 245 (W): N 122.449 122.449 120.604 1.845 RESID 245 (W): HA 4.232 4.232 4.610 -0.378 RESID 245 (W): CA 55.336 55.336 56.403 -1.067 RESID 245 (W): CB 25.386 25.386 28.769 -3.383 RESID 245 (W): H 7.847 7.847 7.547 0.300 RESID 246 (D): N 116.494 116.494 118.245 -1.751 RESID 246 (D): HA 4.313 4.313 4.059 0.254 RESID 246 (D): CA 49.500 49.500 54.509 -5.009 RESID 246 (D): CB 35.471 35.471 40.131 -4.660 RESID 246 (D): H 7.953 7.953 7.955 -0.002 RESID 247 (I): N 122.767 122.767 110.510 12.257 RESID 247 (I): HA 4.058 4.058 4.068 -0.010 RESID 247 (I): CA 56.600 56.600 62.987 -6.387 RESID 247 (I): CB 36.332 36.332 37.557 -1.225 RESID 247 (I): H 7.077 7.077 8.180 -1.103 RESID 248 (T): N 112.724 112.724 113.838 -1.114 RESID 248 (T): H 7.198 7.198 7.386 -0.188 RESID 249 (E): N 122.618 122.618 126.378 -3.760 RESID 249 (E): HA 3.882 3.882 4.191 -0.309 RESID 249 (E): CA 58.000 58.000 57.475 0.525 RESID 249 (E): CB 27.030 27.030 28.304 -1.274 RESID 249 (E): H 9.308 9.308 8.867 0.441 RESID 250 (A): N 120.000 120.000 121.141 -1.141 RESID 250 (A): HA 4.008 4.008 4.158 -0.150 RESID 250 (A): CA 52.000 52.000 53.647 -1.647 RESID 250 (A): CB 15.057 15.057 18.224 -3.167 RESID 250 (A): H 8.484 8.484 8.094 0.390 RESID 251 (G): N 107.042 107.042 107.515 -0.473 RESID 251 (G): CA 44.257 44.257 46.770 -2.513 RESID 251 (G): H 7.841 7.841 7.600 0.241 RESID 252 (L): N 124.962 124.962 122.459 2.503 RESID 252 (L): HA 3.997 3.997 4.143 -0.146 RESID 252 (L): CA 55.660 55.660 57.227 -1.567 RESID 252 (L): CB 39.869 39.869 41.972 -2.103 RESID 252 (L): H 8.097 8.097 7.751 0.346 RESID 253 (V): N 121.233 121.233 118.320 2.913 RESID 253 (V): HA 3.403 3.403 3.067 0.336 RESID 253 (V): CA 64.418 64.418 65.574 -1.156 RESID 253 (V): CB 28.637 28.637 31.455 -2.818 RESID 253 (V): H 8.739 8.739 7.502 1.237 RESID 254 (N): N 116.255 116.255 116.456 -0.201 RESID 254 (N): HA 4.215 4.215 4.575 -0.360 RESID 254 (N): CA 53.200 53.200 55.244 -2.044 RESID 254 (N): CB 35.334 35.334 37.914 -2.580 RESID 254 (N): H 8.414 8.414 7.992 0.422 RESID 255 (T): N 115.375 115.375 115.868 -0.493 RESID 255 (T): HA 3.776 3.776 4.280 -0.504 RESID 255 (T): CA 63.571 63.571 64.749 -1.178 RESID 255 (T): CB 66.152 66.152 69.920 -3.768 RESID 255 (T): H 7.546 7.546 7.543 0.003 RESID 256 (F): N 115.027 115.027 117.256 -2.229 RESID 256 (F): CB 37.505 37.505 39.753 -2.248 RESID 256 (F): H 7.652 7.652 7.006 0.646 RESID 257 (R): N 121.388 121.388 120.692 0.696 RESID 257 (R): HA 4.641 4.641 4.360 0.281 RESID 257 (R): CB 25.500 25.500 30.851 -5.351 RESID 257 (R): H 8.636 8.636 7.855 0.781 RESID 258 (V): N 116.444 116.444 120.101 -3.657 RESID 258 (V): HA 3.741 3.741 3.696 0.045 RESID 258 (V): CA 60.412 60.412 64.386 -3.974 RESID 258 (V): CB 27.681 27.681 30.755 -3.074 RESID 258 (V): H 6.779 6.779 7.851 -1.072 RESID 259 (F): N 119.712 119.712 118.738 0.974 RESID 259 (F): HA 4.460 4.460 4.494 -0.034 RESID 259 (F): CB 35.648 35.648 37.977 -2.329 RESID 259 (F): H 7.583 7.583 7.144 0.439 RESID 260 (G): N 110.209 110.209 107.869 2.340 RESID 260 (G): CA 41.405 41.405 46.388 -4.983 RESID 260 (G): H 7.589 7.589 8.384 -0.795 RESID 261 (S): N 113.085 113.085 114.867 -1.782 RESID 261 (S): HA 4.257 4.257 4.779 -0.522 RESID 261 (S): CA 57.130 57.130 58.406 -1.276 RESID 261 (S): CB 60.391 60.391 63.711 -3.320 RESID 261 (S): H 8.002 8.002 8.310 -0.308 RESID 262 (L): N 124.036 124.036 117.625 6.411 RESID 262 (L): CB 41.152 41.152 44.645 -3.493 RESID 262 (L): H 8.232 8.232 7.640 0.592 RESID 263 (S): N 114.139 114.139 114.397 -0.258 RESID 263 (S): HA 4.404 4.404 4.856 -0.452 RESID 263 (S): CA 54.057 54.057 58.002 -3.945 RESID 263 (S): CB 62.986 62.986 66.598 -3.612 RESID 263 (S): H 8.018 8.018 7.938 0.080 RESID 264 (V): N 120.516 120.516 119.693 0.823 RESID 264 (V): HA 4.607 4.607 4.307 0.300 RESID 264 (V): CB 31.290 31.290 35.410 -4.120 RESID 264 (V): H 8.483 8.483 8.243 0.240 RESID 265 (E): N 124.416 124.416 127.538 -3.122 RESID 265 (E): HA 4.359 4.359 4.989 -0.630 RESID 265 (E): CA 51.600 51.600 55.709 -4.109 RESID 265 (E): CB 31.000 31.000 33.244 -2.244 RESID 265 (E): H 8.766 8.766 8.140 0.626 RESID 268 (G): N 111.903 111.903 110.890 1.013 RESID 268 (G): H 8.817 8.817 8.592 0.225 RESID 269 (K): N 125.582 125.582 120.927 4.655 RESID 269 (K): HA 3.926 3.926 3.659 0.267 RESID 269 (K): CA 55.757 55.757 57.773 -2.016 RESID 269 (K): H 7.822 7.822 7.245 0.577 RESID 270 (D): N 116.649 116.649 114.722 1.927 RESID 270 (D): HA 4.444 4.444 4.507 -0.063 RESID 270 (D): CA 50.535 50.535 53.926 -3.391 RESID 270 (D): CB 37.500 37.500 40.295 -2.795 RESID 270 (D): H 8.057 8.057 7.928 0.129 RESID 271 (G): N 109.457 109.457 108.793 0.664 RESID 271 (G): CA 43.301 43.301 44.387 -1.086 RESID 271 (G): H 7.676 7.676 7.330 0.346 RESID 272 (K): N 125.251 125.251 119.775 5.476 RESID 272 (K): HA 3.957 3.957 4.133 -0.176 RESID 272 (K): CA 54.500 54.500 56.333 -1.833 RESID 272 (K): CB 30.225 30.225 32.541 -2.317 RESID 272 (K): H 8.541 8.541 8.189 0.352 RESID 273 (H): N 117.100 117.100 115.945 1.155 RESID 273 (H): HA 5.104 5.104 4.435 0.669 RESID 273 (H): CA 50.422 50.422 55.672 -5.250 RESID 273 (H): CB 27.157 27.157 28.972 -1.815 RESID 273 (H): H 8.300 8.300 8.224 0.076 RESID 274 (P): CB 29.097 29.097 31.889 -2.792 RESID 275 (R): N 119.291 119.291 114.847 4.444 RESID 275 (R): HA 4.483 4.483 4.768 -0.285 RESID 275 (R): CB 28.772 28.772 31.733 -2.961 RESID 275 (R): H 8.462 8.462 7.882 0.580 RESID 276 (C): N 118.200 118.200 120.628 -2.428 RESID 276 (C): CB 26.419 26.419 27.863 -1.444 RESID 276 (C): H 7.761 7.761 8.877 -1.116 RESID 277 (P): HA 4.109 4.109 4.762 -0.653 RESID 277 (P): CA 60.725 60.725 62.253 -1.528 RESID 279 (K): N 118.721 118.721 117.925 0.796 RESID 279 (K): CB 30.831 30.831 31.823 -0.993 RESID 279 (K): H 7.631 7.631 7.858 -0.227 RESID 280 (G): N 107.027 107.027 108.692 -1.665 RESID 280 (G): H 7.666 7.666 8.527 -0.861 RESID 281 (Y): N 116.436 116.436 120.103 -3.667 RESID 281 (Y): HA 5.322 5.322 4.843 0.479 RESID 281 (Y): CA 52.118 52.118 55.366 -3.248 RESID 281 (Y): CB 38.957 38.957 40.191 -1.234 RESID 281 (Y): H 6.933 6.933 7.595 -0.662 RESID 282 (V): N 113.158 113.158 121.396 -8.238 RESID 282 (V): CB 32.278 32.278 34.358 -2.080 RESID 282 (V): H 8.070 8.070 8.546 -0.476 RESID 283 (Y): N 117.748 117.748 117.221 0.527 RESID 283 (Y): CB 38.000 38.000 39.833 -1.833 RESID 283 (Y): H 8.730 8.730 7.443 1.287 RESID 284 (L): N 120.239 120.239 119.723 0.516 RESID 284 (L): CB 39.032 39.032 45.499 -6.467 RESID 284 (L): H 8.609 8.609 8.569 0.040 RESID 285 (V): N 122.272 122.272 116.534 5.738 RESID 285 (V): HA 3.995 3.995 4.328 -0.333 RESID 285 (V): CA 58.300 58.300 61.201 -2.901 RESID 285 (V): CB 28.109 28.109 32.591 -4.482 RESID 285 (V): H 8.476 8.476 7.982 0.494 RESID 286 (F): N 128.522 128.522 123.216 5.306 RESID 286 (F): CB 36.752 36.752 39.865 -3.113 RESID 286 (F): H 8.632 8.632 7.926 0.706 RESID 287 (E): N 120.283 120.283 121.542 -1.259 RESID 287 (E): HA 3.922 3.922 4.152 -0.230 RESID 287 (E): CA 56.105 56.105 56.449 -0.344 RESID 287 (E): CB 27.479 27.479 29.644 -2.165 RESID 287 (E): H 7.759 7.759 8.323 -0.564 RESID 288 (L): N 116.969 116.969 120.969 -4.000 RESID 288 (L): HA 4.698 4.698 4.186 0.512 RESID 288 (L): CB 42.332 42.332 41.117 1.214 RESID 288 (L): H 8.334 8.334 8.196 0.138 RESID 289 (E): N 126.093 126.093 117.510 8.583 RESID 289 (E): HA 3.700 3.700 4.405 -0.705 RESID 289 (E): CA 57.392 57.392 57.632 -0.240 RESID 289 (E): CB 25.459 25.459 31.959 -6.500 RESID 289 (E): H 8.531 8.531 7.732 0.799 RESID 290 (K): N 117.668 117.668 120.291 -2.623 RESID 290 (K): HA 3.767 3.767 4.138 -0.371 RESID 290 (K): CA 55.988 55.988 59.084 -3.096 RESID 290 (K): CB 28.619 28.619 31.900 -3.281 RESID 290 (K): H 8.156 8.156 8.555 -0.399 RESID 291 (S): N 116.698 116.698 116.009 0.689 RESID 291 (S): HA 3.907 3.907 4.218 -0.311 RESID 291 (S): CA 58.720 58.720 60.975 -2.256 RESID 291 (S): CB 60.000 60.000 62.949 -2.949 RESID 291 (S): H 7.469 7.469 7.930 -0.461 RESID 292 (V): N 121.069 121.069 121.872 -0.803 RESID 292 (V): HA 2.578 2.578 3.812 -1.234 RESID 292 (V): CA 63.360 63.360 66.549 -3.189 RESID 292 (V): CB 28.330 28.330 31.349 -3.019 RESID 292 (V): H 6.979 6.979 7.635 -0.656 RESID 293 (R): N 117.043 117.043 118.563 -1.520 RESID 293 (R): HA 3.327 3.327 4.065 -0.738 RESID 293 (R): CA 57.064 57.064 59.352 -2.288 RESID 293 (R): CB 26.557 26.557 29.651 -3.094 RESID 293 (R): H 6.697 6.697 7.900 -1.203 RESID 294 (S): N 115.787 115.787 115.963 -0.176 RESID 294 (S): HA 4.024 4.024 4.188 -0.164 RESID 294 (S): CA 58.715 58.715 60.917 -2.202 RESID 294 (S): CB 59.891 59.891 62.870 -2.979 RESID 294 (S): H 7.754 7.754 7.580 0.174 RESID 295 (L): N 125.452 125.452 121.608 3.844 RESID 295 (L): HA 2.587 2.587 3.911 -1.324 RESID 295 (L): CA 54.505 54.505 57.661 -3.156 RESID 295 (L): CB 37.195 37.195 41.505 -4.310 RESID 295 (L): H 7.498 7.498 7.408 0.090 RESID 296 (L): N 117.897 117.897 112.335 5.562 RESID 296 (L): HA 3.615 3.615 4.403 -0.788 RESID 296 (L): CA 55.000 55.000 56.493 -1.493 RESID 296 (L): CB 36.579 36.579 41.163 -4.584 RESID 296 (L): H 7.912 7.912 7.260 0.652 RESID 297 (Q): N 117.700 117.700 115.732 1.968 RESID 297 (Q): HA 4.035 4.035 4.498 -0.463 RESID 297 (Q): CA 55.067 55.067 55.779 -0.712 RESID 297 (Q): CB 25.551 25.551 29.696 -4.145 RESID 297 (Q): H 7.425 7.425 7.677 -0.252 RESID 298 (A): N 121.364 121.364 123.403 -2.039 RESID 298 (A): HA 4.517 4.517 4.293 0.224 RESID 298 (A): CA 49.605 49.605 54.387 -4.782 RESID 298 (A): CB 17.166 17.166 19.325 -2.159 RESID 298 (A): H 7.457 7.457 8.212 -0.755 RESID 299 (C): N 117.683 117.683 116.764 0.919 RESID 299 (C): HA 4.891 4.891 4.954 -0.063 RESID 299 (C): H 7.300 7.300 7.843 -0.543 RESID 300 (S): N 118.007 118.007 114.893 3.114 RESID 300 (S): CB 61.478 61.478 65.212 -3.734 RESID 300 (S): H 9.383 9.383 8.267 1.116 RESID 301 (H): N 120.843 120.843 121.008 -0.165 RESID 301 (H): HA 4.989 4.989 4.999 -0.010 RESID 301 (H): CA 52.766 52.766 55.990 -3.224 RESID 301 (H): CB 28.152 28.152 32.932 -4.780 RESID 301 (H): H 8.381 8.381 8.641 -0.260 RESID 302 (D): N 125.287 125.287 123.300 1.987 RESID 302 (D): HA 4.817 4.817 4.740 0.077 RESID 302 (D): CA 48.413 48.413 52.149 -3.736 RESID 302 (D): CB 38.405 38.405 42.819 -4.414 RESID 302 (D): H 8.505 8.505 7.844 0.661 RESID 303 (P): HA 4.278 4.278 4.479 -0.201 RESID 303 (P): CA 60.652 60.652 63.164 -2.512 RESID 303 (P): CB 29.066 29.066 31.798 -2.732 RESID 304 (L): N 120.962 120.962 115.511 5.451 RESID 304 (L): HA 4.224 4.224 4.277 -0.053 RESID 304 (L): CA 51.800 51.800 55.051 -3.251 RESID 304 (L): CB 38.729 38.729 40.882 -2.153 RESID 304 (L): H 8.142 8.142 7.424 0.718 RESID 305 (S): N 117.041 117.041 113.714 3.327 RESID 305 (S): CB 60.600 60.600 63.224 -2.624 RESID 305 (S): H 7.552 7.552 8.204 -0.652 RESID 306 (P): HA 4.289 4.289 4.512 -0.223 RESID 306 (P): CA 61.348 61.348 63.651 -2.303 RESID 306 (P): CB 28.936 28.936 31.987 -3.051 RESID 307 (D): N 117.212 117.212 118.352 -1.140 RESID 307 (D): HA 4.448 4.448 4.788 -0.340 RESID 307 (D): CA 51.351 51.351 54.733 -3.382 RESID 307 (D): CB 38.105 38.105 43.963 -5.858 RESID 307 (D): H 7.952 7.952 8.330 -0.378 RESID 308 (G): N 108.572 108.572 106.669 1.903 RESID 308 (G): CA 43.120 43.120 45.397 -2.277 RESID 308 (G): H 7.953 7.953 8.215 -0.262 RESID 309 (L): N 121.447 121.447 116.095 5.352 RESID 309 (L): HA 4.311 4.311 4.799 -0.488 RESID 309 (L): CA 51.650 51.650 52.630 -0.980 RESID 309 (L): CB 39.532 39.532 43.814 -4.282 RESID 309 (L): H 7.780 7.780 7.587 0.193 RESID 310 (S): N 116.971 116.971 114.844 2.127 RESID 310 (S): HA 4.406 4.406 4.670 -0.264 RESID 310 (S): CA 55.048 55.048 57.842 -2.794 RESID 310 (S): CB 61.180 61.180 64.776 -3.596 RESID 310 (S): H 8.039 8.039 8.309 -0.270 RESID 311 (E): N 122.896 122.896 120.301 2.595 RESID 311 (E): CB 29.305 29.305 31.962 -2.657 RESID 311 (E): H 8.209 8.209 8.098 0.111 RESID 312 (Y): N 122.736 122.736 121.468 1.268 RESID 312 (Y): HA 5.114 5.114 4.847 0.267 RESID 312 (Y): CA 54.166 54.166 57.024 -2.858 RESID 312 (Y): CB 37.905 37.905 41.115 -3.211 RESID 312 (Y): H 8.540 8.540 8.187 0.353 RESID 313 (Y): N 118.915 118.915 118.117 0.798 RESID 313 (Y): HA 5.110 5.110 5.497 -0.387 RESID 313 (Y): CA 54.492 54.492 56.872 -2.380 RESID 313 (Y): H 8.616 8.616 8.700 -0.084 RESID 314 (F): N 125.367 125.367 119.974 5.393 RESID 314 (F): HA 5.546 5.546 4.911 0.635 RESID 314 (F): CA 54.083 54.083 56.478 -2.395 RESID 314 (F): H 9.480 9.480 9.486 -0.006 RESID 315 (K): N 127.412 127.412 120.004 7.408 RESID 315 (K): HA 4.969 4.969 4.444 0.524 RESID 315 (K): CA 53.717 53.717 54.739 -1.022 RESID 315 (K): CB 30.210 30.210 35.460 -5.250 RESID 315 (K): H 7.404 7.404 6.759 0.645 RESID 316 (M): N 122.537 122.537 116.805 5.732 RESID 316 (M): CB 33.595 33.595 33.617 -0.021 RESID 316 (M): H 8.668 8.668 8.194 0.474 RESID 317 (S): N 115.991 115.991 116.131 -0.140 RESID 317 (S): HA 4.811 4.811 4.703 0.108 RESID 317 (S): CA 54.400 54.400 56.988 -2.588 RESID 317 (S): CB 62.700 62.700 64.225 -1.525 RESID 317 (S): H 8.261 8.261 7.869 0.392 RESID 318 (S): N 119.351 119.351 118.028 1.323 RESID 318 (S): H 8.712 8.712 8.755 -0.043 RESID 320 (R): N 116.241 116.241 118.996 -2.755 RESID 320 (R): HA 4.173 4.173 4.389 -0.216 RESID 320 (R): CA 53.343 53.343 57.064 -3.721 RESID 320 (R): CB 26.678 26.678 31.321 -4.643 RESID 320 (R): H 8.467 8.467 8.209 0.258 RESID 321 (M): N 119.464 119.464 118.460 1.004 RESID 321 (M): CB 30.305 30.305 35.641 -5.336 RESID 321 (M): H 7.657 7.657 7.309 0.348 RESID 322 (R): N 123.100 123.100 118.635 4.465 RESID 322 (R): H 8.239 8.239 8.527 -0.288 RESID 323 (C): N 119.900 119.900 118.624 1.276 RESID 323 (C): HA 4.062 4.062 4.592 -0.530 RESID 323 (C): CA 55.848 55.848 58.987 -3.139 RESID 323 (C): CB 24.344 24.344 28.231 -3.887 RESID 323 (C): H 8.335 8.335 7.987 0.348 RESID 324 (K): N 126.400 126.400 116.711 9.689 RESID 324 (K): HA 4.339 4.339 3.887 0.452 RESID 324 (K): CA 51.770 51.770 57.539 -5.769 RESID 324 (K): CB 31.952 31.952 30.641 1.311 RESID 324 (K): H 8.687 8.687 8.487 0.200 RESID 325 (E): N 126.339 126.339 115.906 10.433 RESID 325 (E): CB 27.457 27.457 32.912 -5.455 RESID 325 (E): H 8.612 8.612 7.785 0.827 RESID 326 (V): N 124.540 124.540 121.404 3.136 RESID 326 (V): HA 4.598 4.598 4.756 -0.158 RESID 326 (V): CB 31.062 31.062 36.938 -5.876 RESID 326 (V): H 9.125 9.125 9.062 0.063 RESID 327 (Q): N 126.554 126.554 123.448 3.106 RESID 327 (Q): CB 26.648 26.648 31.052 -4.404 RESID 327 (Q): H 8.843 8.843 8.253 0.590 RESID 328 (V): N 128.378 128.378 118.976 9.402 RESID 328 (V): CB 28.740 28.740 35.985 -7.245 RESID 328 (V): H 8.404 8.404 8.586 -0.182 RESID 329 (I): N 127.033 127.033 117.827 9.206 RESID 329 (I): HA 5.034 5.034 4.857 0.177 RESID 329 (I): CB 35.900 35.900 41.321 -5.421 RESID 329 (I): H 9.475 9.475 8.293 1.182 RESID 330 (P): HA 5.209 5.209 4.814 0.395 RESID 330 (P): CA 59.600 59.600 62.011 -2.411 RESID 331 (W): N 120.805 120.805 121.381 -0.576 RESID 331 (W): CB 29.589 29.589 30.105 -0.516 RESID 331 (W): H 10.250 10.250 8.303 1.947 RESID 332 (V): N 130.500 130.500 127.656 2.844 RESID 332 (V): HA 4.886 4.886 4.624 0.262 RESID 332 (V): CA 57.871 57.871 61.228 -3.357 RESID 332 (V): CB 28.900 28.900 33.624 -4.724 RESID 332 (V): H 7.842 7.842 8.534 -0.692 RESID 333 (L): N 125.955 125.955 128.442 -2.487 RESID 333 (L): HA 4.080 4.080 4.257 -0.177 RESID 333 (L): CA 55.500 55.500 57.687 -2.187 RESID 333 (L): CB 37.573 37.573 42.059 -4.486 RESID 333 (L): H 8.452 8.452 8.929 -0.477 RESID 334 (A): N 120.741 120.741 119.731 1.010 RESID 334 (A): HA 4.096 4.096 3.906 0.190 RESID 334 (A): CA 51.210 51.210 53.694 -2.485 RESID 334 (A): CB 15.908 15.908 17.854 -1.946 RESID 334 (A): H 7.952 7.952 8.214 -0.262 RESID 335 (D): N 116.263 116.263 116.414 -0.151 RESID 335 (D): HA 4.921 4.921 4.414 0.507 RESID 335 (D): CA 52.320 52.320 56.027 -3.707 RESID 335 (D): H 7.677 7.677 8.025 -0.348 RESID 336 (S): N 113.949 113.949 113.341 0.608 RESID 336 (S): CB 61.415 61.415 64.661 -3.246 RESID 336 (S): H 7.891 7.891 7.610 0.281 RESID 337 (N): N 117.100 117.100 116.476 0.624 RESID 337 (N): HA 5.250 5.250 5.083 0.167 RESID 337 (N): CA 50.433 50.433 52.776 -2.343 RESID 337 (N): CB 41.491 41.491 41.491 -0.000 RESID 337 (N): H 7.434 7.434 7.377 0.057 RESID 338 (F): N 121.800 121.800 119.390 2.410 RESID 338 (F): CB 38.609 38.609 42.550 -3.942 RESID 338 (F): H 8.619 8.619 8.775 -0.156 RESID 339 (V): N 127.256 127.256 125.791 1.465 RESID 339 (V): HA 4.056 4.056 3.942 0.114 RESID 339 (V): CA 57.700 57.700 61.328 -3.628 RESID 339 (V): CB 30.120 30.120 33.021 -2.901 RESID 339 (V): H 7.764 7.764 7.757 0.007 RESID 340 (R): N 126.521 126.521 126.998 -0.477 RESID 340 (R): HA 3.806 3.806 4.463 -0.657 RESID 340 (R): CA 54.556 54.556 55.662 -1.106 RESID 340 (R): CB 28.252 28.252 31.370 -3.118 RESID 340 (R): H 7.732 7.732 8.460 -0.728 RESID 341 (S): N 112.448 112.448 116.353 -3.905 RESID 341 (S): HA 4.809 4.809 4.946 -0.137 RESID 341 (S): CA 51.743 51.743 56.052 -4.309 RESID 341 (S): CB 61.450 61.450 64.529 -3.079 RESID 341 (S): H 7.501 7.501 7.647 -0.146 RESID 342 (P): HA 4.146 4.146 4.474 -0.328 RESID 342 (P): CA 60.820 60.820 64.202 -3.382 RESID 342 (P): CB 29.078 29.078 32.085 -3.007 RESID 343 (S): N 113.854 113.854 112.690 1.164 RESID 343 (S): HA 4.182 4.182 4.623 -0.441 RESID 343 (S): CA 55.912 55.912 58.328 -2.416 RESID 343 (S): CB 57.500 57.500 63.767 -6.267 RESID 343 (S): H 8.012 8.012 8.224 -0.212 RESID 344 (Q): HA 3.729 3.729 4.701 -0.972 RESID 344 (Q): CA 54.023 54.023 54.420 -0.397 RESID 345 (R): N 122.400 122.400 120.028 2.372 RESID 345 (R): HA 4.128 4.128 4.465 -0.337 RESID 345 (R): CA 52.652 52.652 55.592 -2.940 RESID 345 (R): CB 28.152 28.152 31.622 -3.470 RESID 345 (R): H 8.146 8.146 8.440 -0.294 RESID 346 (L): N 126.187 126.187 118.171 8.016 RESID 346 (L): HA 4.087 4.087 4.428 -0.341 RESID 346 (L): CA 50.752 50.752 54.497 -3.745 RESID 346 (L): CB 37.727 37.727 45.478 -7.751 RESID 346 (L): H 8.394 8.394 7.947 0.447 RESID 347 (D): N 125.035 125.035 122.008 3.027 RESID 347 (D): HA 3.891 3.891 5.070 -1.179 RESID 347 (D): CA 48.457 48.457 52.163 -3.706 RESID 347 (D): CB 39.439 39.439 42.020 -2.581 RESID 347 (D): H 7.647 7.647 8.247 -0.600 RESID 348 (P): HA 4.007 4.007 4.479 -0.472 RESID 348 (P): CA 62.347 62.347 63.772 -1.425 RESID 349 (S): N 113.510 113.510 111.343 2.167 RESID 349 (S): HA 4.175 4.175 4.572 -0.397 RESID 349 (S): CA 57.172 57.172 58.183 -1.011 RESID 349 (S): H 8.291 8.291 7.780 0.511 RESID 350 (R): N 120.040 120.040 122.525 -2.485 RESID 350 (R): HA 3.622 3.622 4.522 -0.900 RESID 350 (R): CA 51.600 51.600 55.276 -3.675 RESID 350 (R): CB 27.914 27.914 30.149 -2.235 RESID 350 (R): H 7.203 7.203 7.887 -0.684 RESID 351 (T): N 118.200 118.200 118.012 0.188 RESID 351 (T): HA 4.510 4.510 4.849 -0.339 RESID 351 (T): CA 58.805 58.805 60.024 -1.219 RESID 351 (T): CB 67.675 67.675 70.945 -3.270 RESID 351 (T): H 7.157 7.157 7.853 -0.696 RESID 352 (V): N 118.051 118.051 120.791 -2.740 RESID 352 (V): HA 5.066 5.066 4.546 0.520 RESID 352 (V): CA 55.550 55.550 59.959 -4.409 RESID 352 (V): CB 30.362 30.362 34.571 -4.209 RESID 352 (V): H 9.381 9.381 8.558 0.823 RESID 353 (F): N 124.450 124.450 124.891 -0.441 RESID 353 (F): HA 4.925 4.925 5.102 -0.177 RESID 353 (F): CA 53.600 53.600 56.764 -3.164 RESID 353 (F): CB 38.992 38.992 41.899 -2.907 RESID 353 (F): H 9.310 9.310 8.144 1.166 RESID 354 (V): N 126.588 126.588 124.640 1.948 RESID 354 (V): CB 29.794 29.794 35.228 -5.434 RESID 354 (V): H 8.226 8.226 8.076 0.150 RESID 355 (G): N 113.064 113.064 110.917 2.147 RESID 355 (G): CA 40.400 40.400 44.874 -4.474 RESID 355 (G): H 8.953 8.953 7.954 0.999 RESID 356 (A): N 119.100 119.100 120.790 -1.690 RESID 356 (A): HA 3.867 3.867 3.992 -0.125 RESID 356 (A): CA 49.376 49.376 53.007 -3.631 RESID 356 (A): CB 13.912 13.912 17.448 -3.536 RESID 356 (A): H 8.297 8.297 8.455 -0.158 RESID 357 (L): N 114.579 114.579 117.326 -2.747 RESID 357 (L): HA 3.568 3.568 4.339 -0.771 RESID 357 (L): CA 52.572 52.572 53.972 -1.400 RESID 357 (L): CB 39.000 39.000 42.473 -3.473 RESID 357 (L): H 7.797 7.797 7.915 -0.118 RESID 359 (G): N 116.445 116.445 105.885 10.560 RESID 359 (G): CA 43.900 43.900 44.765 -0.865 RESID 359 (G): H 8.041 8.041 8.251 -0.210 RESID 360 (M): N 119.793 119.793 114.450 5.343 RESID 360 (M): CB 29.357 29.357 34.361 -5.004 RESID 360 (M): H 9.831 9.831 6.716 3.115 RESID 361 (L): N 118.702 118.702 125.346 -6.644 RESID 361 (L): CB 39.959 39.959 42.136 -2.177 RESID 361 (L): H 7.428 7.428 7.886 -0.458 RESID 362 (N): N 117.397 117.397 118.755 -1.358 RESID 362 (N): CB 36.157 36.157 40.891 -4.734 RESID 362 (N): H 7.258 7.258 7.894 -0.636 RESID 363 (A): N 122.300 122.300 120.552 1.748 RESID 363 (A): CB 14.500 14.500 18.678 -4.178 RESID 363 (A): H 8.303 8.303 8.929 -0.626 RESID 364 (E): N 119.315 119.315 118.287 1.028 RESID 364 (E): HA 2.756 2.756 3.937 -1.181 RESID 364 (E): CA 56.290 56.290 58.649 -2.359 RESID 364 (E): CB 24.819 24.819 29.454 -4.635 RESID 364 (E): H 8.105 8.105 8.344 -0.239 RESID 365 (A): N 120.919 120.919 122.889 -1.970 RESID 365 (A): HA 3.507 3.507 4.022 -0.515 RESID 365 (A): CA 52.305 52.305 54.998 -2.693 RESID 365 (A): CB 16.307 16.307 18.276 -1.969 RESID 365 (A): H 7.828 7.828 7.630 0.198 RESID 366 (L): N 117.679 117.679 118.418 -0.739 RESID 366 (L): HA 3.515 3.515 3.870 -0.355 RESID 366 (L): CA 54.761 54.761 57.307 -2.546 RESID 366 (L): CB 39.200 39.200 41.531 -2.331 RESID 366 (L): H 7.688 7.688 7.537 0.151 RESID 367 (A): N 117.600 117.600 120.761 -3.161 RESID 367 (A): HA 3.534 3.534 3.534 0.000 RESID 367 (A): CA 51.844 51.844 54.213 -2.369 RESID 367 (A): CB 15.450 15.450 17.011 -1.560 RESID 367 (A): H 7.969 7.969 7.603 0.366 RESID 368 (A): N 121.177 121.177 121.333 -0.156 RESID 368 (A): HA 3.716 3.716 4.069 -0.353 RESID 368 (A): CA 52.237 52.237 54.879 -2.642 RESID 368 (A): CB 14.735 14.735 18.456 -3.721 RESID 368 (A): H 7.736 7.736 7.551 0.185 RESID 369 (I): N 118.905 118.905 117.679 1.226 RESID 369 (I): HA 2.305 2.305 3.687 -1.382 RESID 369 (I): CA 61.408 61.408 64.854 -3.446 RESID 369 (I): CB 35.174 35.174 38.248 -3.074 RESID 369 (I): H 7.819 7.819 7.537 0.282 RESID 370 (L): N 115.991 115.991 117.439 -1.448 RESID 370 (L): HA 3.921 3.921 3.534 0.387 RESID 370 (L): CA 56.305 56.305 55.326 0.979 RESID 370 (L): H 7.463 7.463 8.004 -0.541 RESID 371 (N): N 121.551 121.551 115.685 5.866 RESID 371 (N): HA 4.151 4.151 4.748 -0.597 RESID 371 (N): CA 55.000 55.000 54.168 0.832 RESID 371 (N): H 8.662 8.662 7.707 0.955 RESID 372 (D): N 122.300 122.300 118.564 3.736 RESID 372 (D): HA 4.279 4.279 4.838 -0.559 RESID 372 (D): CA 54.200 54.200 54.619 -0.419 RESID 372 (D): CB 37.511 37.511 42.013 -4.502 RESID 372 (D): H 8.388 8.388 7.849 0.539 RESID 373 (L): N 115.880 115.880 119.012 -3.132 RESID 373 (L): HA 3.859 3.859 4.386 -0.527 RESID 373 (L): CA 53.800 53.800 55.291 -1.491 RESID 373 (L): CB 38.730 38.730 43.226 -4.496 RESID 373 (L): H 7.095 7.095 7.382 -0.287 RESID 374 (F): N 115.377 115.377 116.689 -1.312 RESID 374 (F): HA 4.155 4.155 4.469 -0.314 RESID 374 (F): CA 54.750 54.750 57.225 -2.475 RESID 374 (F): H 8.142 8.142 8.069 0.074 RESID 375 (G): N 111.480 111.480 106.611 4.869 RESID 375 (G): CA 41.382 41.382 45.609 -4.227 RESID 375 (G): H 8.154 8.154 8.494 -0.340 RESID 376 (G): N 99.757 99.757 106.838 -7.081 RESID 376 (G): CA 44.360 44.360 45.001 -0.641 RESID 376 (G): H 7.762 7.762 7.729 0.033 RESID 377 (V): N 120.698 120.698 119.137 1.561 RESID 377 (V): HA 3.596 3.596 4.689 -1.093 RESID 377 (V): CA 62.152 62.152 60.354 1.798 RESID 377 (V): CB 29.000 29.000 35.136 -6.136 RESID 377 (V): H 8.092 8.092 8.025 0.067 RESID 378 (V): N 120.667 120.667 118.533 2.134 RESID 378 (V): HA 4.344 4.344 4.570 -0.226 RESID 378 (V): CA 58.652 58.652 61.499 -2.847 RESID 378 (V): CB 30.509 30.509 34.806 -4.296 RESID 378 (V): H 8.678 8.678 8.352 0.326 RESID 379 (Y): N 123.434 123.434 118.802 4.632 RESID 379 (Y): HA 5.514 5.514 4.788 0.726 RESID 379 (Y): CA 53.800 53.800 57.647 -3.847 RESID 379 (Y): CB 40.805 40.805 42.335 -1.530 RESID 379 (Y): H 7.306 7.306 7.914 -0.608 RESID 380 (A): N 128.804 128.804 124.327 4.477 RESID 380 (A): HA 4.768 4.768 5.117 -0.349 RESID 380 (A): CA 48.025 48.025 50.743 -2.718 RESID 380 (A): CB 21.650 21.650 22.844 -1.194 RESID 380 (A): H 8.063 8.063 8.441 -0.378 RESID 381 (G): N 107.523 107.523 107.686 -0.163 RESID 381 (G): CA 41.262 41.262 45.757 -4.495 RESID 381 (G): H 8.706 8.706 8.469 0.237 RESID 382 (I): HA 4.034 4.034 4.292 -0.258 RESID 382 (I): CA 55.952 55.952 60.260 -4.308 RESID 382 (I): CB 35.752 35.752 41.418 -5.666 RESID 383 (D): N 128.890 128.890 126.393 2.497 RESID 383 (D): HA 4.123 4.123 4.806 -0.683 RESID 383 (D): CA 55.300 55.300 54.336 0.964 RESID 383 (D): CB 37.305 37.305 42.390 -5.085 RESID 383 (D): H 8.729 8.729 8.806 -0.077 RESID 384 (T): N 112.389 112.389 114.718 -2.329 RESID 384 (T): HA 4.715 4.715 4.592 0.123 RESID 384 (T): CA 56.409 56.409 60.371 -3.962 RESID 384 (T): CB 70.248 70.248 70.989 -0.741 RESID 384 (T): H 8.346 8.346 8.320 0.026 RESID 385 (D): N 121.391 121.391 119.183 2.208 RESID 385 (D): CB 38.550 38.550 42.628 -4.078 RESID 385 (D): H 8.505 8.505 7.981 0.524 RESID 386 (K): CB 28.178 28.178 30.542 -2.364 RESID 387 (H): N 119.636 119.636 117.904 1.732 RESID 387 (H): HA 4.010 4.010 4.133 -0.123 RESID 387 (H): CA 53.600 53.600 57.323 -3.723 RESID 387 (H): H 8.032 8.032 8.187 -0.155 RESID 388 (K): N 119.631 119.631 118.444 1.187 RESID 388 (K): CB 26.532 26.532 33.405 -6.873 RESID 388 (K): H 8.722 8.722 7.490 1.232 RESID 389 (Y): N 122.155 122.155 120.064 2.091 RESID 389 (Y): CB 39.577 39.577 36.591 2.986 RESID 389 (Y): H 8.009 8.009 8.427 -0.418 RESID 390 (P): CB 30.051 30.051 32.459 -2.408 RESID 391 (I): N 113.592 113.592 117.878 -4.286 RESID 391 (I): HA 4.144 4.144 3.745 0.399 RESID 391 (I): CA 60.021 60.021 61.968 -1.947 RESID 391 (I): H 7.308 7.308 8.619 -1.311 RESID 392 (G): N 110.863 110.863 103.393 7.470 RESID 392 (G): CA 43.165 43.165 45.066 -1.901 RESID 392 (G): H 8.098 8.098 8.619 -0.521 RESID 393 (S): N 111.682 111.682 116.096 -4.414 RESID 393 (S): HA 5.218 5.218 5.139 0.079 RESID 393 (S): CA 53.762 53.762 57.709 -3.947 RESID 393 (S): CB 64.965 64.965 65.859 -0.894 RESID 393 (S): H 7.053 7.053 7.722 -0.669 RESID 394 (G): N 110.075 110.075 111.240 -1.165 RESID 394 (G): CA 42.752 42.752 45.187 -2.435 RESID 394 (G): H 8.951 8.951 8.563 0.388 RESID 395 (R): N 120.028 120.028 116.256 3.772 RESID 395 (R): HA 5.496 5.496 5.456 0.040 RESID 395 (R): CA 51.392 51.392 55.053 -3.661 RESID 395 (R): CB 31.181 31.181 34.700 -3.518 RESID 395 (R): H 9.049 9.049 8.720 0.329 RESID 396 (V): N 119.901 119.901 118.824 1.077 RESID 396 (V): HA 5.513 5.513 4.588 0.925 RESID 396 (V): CA 58.482 58.482 60.288 -1.806 RESID 396 (V): CB 32.700 32.700 36.492 -3.792 RESID 396 (V): H 8.331 8.331 8.320 0.011 RESID 397 (T): N 124.626 124.626 124.803 -0.177 RESID 397 (T): CB 67.965 67.965 70.502 -2.537 RESID 397 (T): H 8.740 8.740 8.740 -0.000 RESID 398 (F): N 126.000 126.000 123.312 2.688 RESID 398 (F): HA 5.518 5.518 4.929 0.589 RESID 398 (F): CA 53.898 53.898 57.268 -3.370 RESID 398 (F): CB 40.472 40.472 40.571 -0.099 RESID 398 (F): H 8.710 8.710 7.787 0.923 RESID 399 (N): N 116.947 116.947 118.830 -1.883 RESID 399 (N): CB 35.503 35.503 39.187 -3.684 RESID 399 (N): H 9.754 9.754 8.905 0.849 RESID 400 (N): N 112.569 112.569 118.119 -5.550 RESID 400 (N): HA 4.885 4.885 4.976 -0.091 RESID 400 (N): CA 49.692 49.692 52.802 -3.110 RESID 400 (N): H 7.368 7.368 8.452 -1.084 RESID 401 (Q): N 123.400 123.400 121.540 1.860 RESID 401 (Q): H 9.082 9.082 8.839 0.243 RESID 402 (R): N 121.621 121.621 118.877 2.744 RESID 402 (R): HA 3.858 3.858 4.148 -0.290 RESID 402 (R): CA 57.262 57.262 58.485 -1.223 RESID 402 (R): CB 26.200 26.200 28.875 -2.675 RESID 402 (R): H 8.166 8.166 8.475 -0.309 RESID 403 (S): N 118.874 118.874 113.256 5.618 RESID 403 (S): HA 3.747 3.747 4.018 -0.271 RESID 403 (S): CA 59.848 59.848 59.739 0.109 RESID 403 (S): H 8.757 8.757 7.951 0.806 RESID 404 (Y): N 118.993 118.993 124.694 -5.701 RESID 404 (Y): HA 3.000 3.000 4.457 -1.457 RESID 404 (Y): CA 57.800 57.800 61.922 -4.122 RESID 404 (Y): H 6.176 6.176 7.658 -1.482 RESID 405 (L): N 118.789 118.789 116.493 2.296 RESID 405 (L): HA 3.465 3.465 4.128 -0.663 RESID 405 (L): CA 54.157 54.157 56.989 -2.832 RESID 405 (L): CB 38.543 38.543 40.611 -2.067 RESID 405 (L): H 8.307 8.307 7.803 0.504 RESID 406 (K): N 121.409 121.409 120.864 0.545 RESID 406 (K): HA 3.671 3.671 3.962 -0.291 RESID 406 (K): CA 56.362 56.362 59.019 -2.657 RESID 406 (K): CB 29.700 29.700 32.317 -2.617 RESID 406 (K): H 7.951 7.951 7.550 0.401 RESID 407 (A): N 124.066 124.066 120.938 3.128 RESID 407 (A): HA 2.378 2.378 3.940 -1.562 RESID 407 (A): CA 51.505 51.505 54.326 -2.821 RESID 407 (A): CB 15.504 15.504 18.226 -2.722 RESID 407 (A): H 6.959 6.959 7.233 -0.274 RESID 408 (V): N 114.077 114.077 117.493 -3.416 RESID 408 (V): HA 3.093 3.093 3.753 -0.660 RESID 408 (V): CA 62.520 62.520 65.608 -3.088 RESID 408 (V): CB 28.750 28.750 31.569 -2.819 RESID 408 (V): H 7.469 7.469 7.390 0.079 RESID 409 (S): N 114.801 114.801 114.924 -0.123 RESID 409 (S): HA 4.015 4.015 4.293 -0.278 RESID 409 (S): CA 57.888 57.888 59.925 -2.037 RESID 409 (S): CB 60.140 60.140 63.569 -3.429 RESID 409 (S): H 7.740 7.740 7.762 -0.022 RESID 410 (A): N 124.466 124.466 122.885 1.581 RESID 410 (A): HA 4.075 4.075 4.392 -0.317 RESID 410 (A): CA 51.996 51.996 52.522 -0.526 RESID 410 (A): CB 16.000 16.000 19.165 -3.165 RESID 410 (A): H 7.468 7.468 7.463 0.005 RESID 411 (A): N 114.674 114.674 118.167 -3.493 RESID 411 (A): HA 3.936 3.936 4.047 -0.111 RESID 411 (A): CA 54.552 54.552 53.836 0.716 RESID 411 (A): CB 15.857 15.857 18.107 -2.250 RESID 411 (A): H 7.193 7.193 7.956 -0.763 RESID 412 (F): N 119.450 119.450 115.558 3.892 RESID 412 (F): HA 5.405 5.405 5.471 -0.066 RESID 412 (F): CA 53.754 53.754 57.001 -3.247 RESID 412 (F): CB 40.405 40.405 43.087 -2.682 RESID 412 (F): H 9.011 9.011 7.158 1.853 RESID 413 (V): N 117.908 117.908 116.830 1.078 RESID 413 (V): CB 33.273 33.273 36.307 -3.034 RESID 413 (V): H 8.389 8.389 8.674 -0.285 RESID 414 (E): N 128.444 128.444 121.036 7.408 RESID 414 (E): HA 5.231 5.231 5.096 0.135 RESID 414 (E): CA 52.975 52.975 53.764 -0.789 RESID 414 (E): CB 28.698 28.698 30.648 -1.950 RESID 414 (E): H 9.022 9.022 8.107 0.915 RESID 415 (I): N 129.990 129.990 126.834 3.156 RESID 415 (I): CB 36.922 36.922 39.060 -2.138 RESID 415 (I): H 9.098 9.098 9.155 -0.057 RESID 416 (K): N 128.953 128.953 126.403 2.550 RESID 416 (K): HA 4.925 4.925 4.683 0.242 RESID 416 (K): CA 52.800 52.800 54.449 -1.649 RESID 416 (K): CB 31.000 31.000 32.202 -1.202 RESID 416 (K): H 9.154 9.154 8.828 0.326 RESID 417 (T): N 114.926 114.926 116.631 -1.705 RESID 417 (T): HA 4.864 4.864 4.388 0.476 RESID 417 (T): CA 55.919 55.919 63.424 -7.505 RESID 417 (T): CB 69.375 69.375 69.428 -0.053 RESID 417 (T): H 8.095 8.095 7.523 0.572 RESID 418 (T): N 112.719 112.719 116.821 -4.102 RESID 418 (T): HA 3.835 3.835 4.218 -0.383 RESID 418 (T): CA 61.900 61.900 63.875 -1.975 RESID 418 (T): CB 65.720 65.720 68.586 -2.866 RESID 418 (T): H 8.451 8.451 8.723 -0.272 RESID 419 (K): N 117.185 117.185 117.165 0.020 RESID 419 (K): HA 4.314 4.314 4.449 -0.135 RESID 419 (K): CA 53.000 53.000 55.814 -2.814 RESID 419 (K): CB 31.400 31.400 33.112 -1.712 RESID 419 (K): H 7.401 7.401 7.717 -0.316 RESID 420 (F): N 114.770 114.770 122.059 -7.289 RESID 420 (F): HA 4.816 4.816 4.650 0.166 RESID 420 (F): CA 54.297 54.297 58.186 -3.889 RESID 420 (F): CB 37.500 37.500 42.045 -4.545 RESID 420 (F): H 6.878 6.878 7.628 -0.750 RESID 421 (T): N 116.972 116.972 116.776 0.196 RESID 421 (T): HA 5.462 5.462 5.258 0.204 RESID 421 (T): CA 57.964 57.964 60.101 -2.137 RESID 421 (T): CB 68.120 68.120 70.259 -2.139 RESID 421 (T): H 8.395 8.395 7.815 0.580 RESID 422 (K): N 127.047 127.047 125.925 1.122 RESID 422 (K): CB 34.363 34.363 36.120 -1.756 RESID 422 (K): H 9.248 9.248 8.094 1.155 RESID 423 (K): N 128.818 128.818 118.996 9.822 RESID 423 (K): HA 5.198 5.198 5.504 -0.306 RESID 423 (K): CA 52.759 52.759 54.895 -2.136 RESID 423 (K): CB 30.178 30.178 36.125 -5.947 RESID 423 (K): H 8.696 8.696 8.609 0.087 RESID 424 (V): N 121.380 121.380 113.278 8.102 RESID 424 (V): HA 5.047 5.047 4.570 0.477 RESID 424 (V): CA 56.500 56.500 60.461 -3.961 RESID 424 (V): CB 29.705 29.705 35.497 -5.792 RESID 424 (V): H 8.953 8.953 8.146 0.807 RESID 425 (Q): N 123.533 123.533 121.337 2.196 RESID 425 (Q): HA 4.790 4.790 4.276 0.514 RESID 425 (Q): CA 51.805 51.805 53.386 -1.581 RESID 425 (Q): CB 28.900 28.900 32.354 -3.454 RESID 425 (Q): H 7.855 7.855 7.916 -0.061 RESID 426 (I): N 125.572 125.572 122.332 3.240 RESID 426 (I): CB 36.957 36.957 41.325 -4.367 RESID 426 (I): H 8.423 8.423 7.949 0.474 RESID 427 (D): N 127.304 127.304 125.566 1.738 RESID 427 (D): HA 5.323 5.323 5.253 0.070 RESID 427 (D): CA 48.890 48.890 50.885 -1.995 RESID 427 (D): CB 41.791 41.791 45.044 -3.253 RESID 427 (D): H 8.972 8.972 8.787 0.185 N HA C CA CB H RESID 220 (W): 6.301 ----- ----- ----- 0.323 0.301 RESID 221 (S): 7.743 0.776 ----- -6.908 -0.527 -0.538 RESID 222 (G): 4.182 ----- ----- -2.787 ----- -2.279 RESID 223 (Q): -0.213 0.266 ----- -4.908 -1.259 0.766 RESID 224 (L): 4.471 -0.195 ----- -1.288 -5.837 1.528 RESID 225 (P): ----- -0.367 ----- -1.826 0.243 ----- RESID 226 (P): ----- -0.196 ----- -2.754 -4.750 ----- RESID 227 (R): 4.810 0.524 ----- -5.301 -0.198 -0.211 RESID 228 (N): 6.689 ----- ----- ----- -2.670 0.187 RESID 229 (Y): 2.031 ----- ----- ----- -1.271 1.227 RESID 230 (K): 4.874 ----- ----- ----- ----- 0.047 RESID 231 (N): ----- ----- ----- ----- -2.821 ----- RESID 232 (P): ----- -0.452 ----- -2.466 ----- ----- RESID 233 (I): 6.878 0.115 ----- -1.774 -2.875 -0.882 RESID 234 (Y): 11.572 -0.306 ----- -0.961 -2.846 1.285 RESID 235 (S): -4.078 ----- ----- ----- ----- 0.056 RESID 236 (C): 6.795 -0.454 ----- 2.567 -4.513 1.397 RESID 237 (K): 1.645 -0.192 ----- -4.808 ----- 0.168 RESID 238 (V): 9.064 0.663 ----- ----- -2.310 1.102 RESID 239 (F): 5.491 ----- ----- ----- ----- -1.658 RESID 240 (L): 3.706 -0.235 ----- -4.750 -4.418 -0.656 RESID 241 (G): -3.034 ----- ----- -4.806 ----- 0.638 RESID 242 (G): 6.528 ----- ----- -1.665 ----- 0.256 RESID 243 (V): -2.067 -0.728 ----- -1.582 -4.222 0.407 RESID 244 (P): ----- -0.747 ----- -3.559 ----- ----- RESID 245 (W): 1.845 -0.378 ----- -1.067 -3.383 0.300 RESID 246 (D): -1.751 0.254 ----- -5.009 -4.660 -0.002 RESID 247 (I): 12.257 -0.010 ----- -6.387 -1.225 -1.103 RESID 248 (T): -1.114 ----- ----- ----- ----- -0.188 RESID 249 (E): -3.760 -0.309 ----- 0.525 -1.274 0.441 RESID 250 (A): -1.141 -0.150 ----- -1.647 -3.167 0.390 RESID 251 (G): -0.473 ----- ----- -2.513 ----- 0.241 RESID 252 (L): 2.503 -0.146 ----- -1.567 -2.103 0.346 RESID 253 (V): 2.913 0.336 ----- -1.156 -2.818 1.237 RESID 254 (N): -0.201 -0.360 ----- -2.044 -2.580 0.422 RESID 255 (T): -0.493 -0.504 ----- -1.178 -3.768 0.003 RESID 256 (F): -2.229 ----- ----- ----- -2.248 0.646 RESID 257 (R): 0.696 0.281 ----- ----- -5.351 0.781 RESID 258 (V): -3.657 0.045 ----- -3.974 -3.074 -1.072 RESID 259 (F): 0.974 -0.034 ----- ----- -2.329 0.439 RESID 260 (G): 2.340 ----- ----- -4.983 ----- -0.795 RESID 261 (S): -1.782 -0.522 ----- -1.276 -3.320 -0.308 RESID 262 (L): 6.411 ----- ----- ----- -3.493 0.592 RESID 263 (S): -0.258 -0.452 ----- -3.945 -3.612 0.080 RESID 264 (V): 0.823 0.300 ----- ----- -4.120 0.240 RESID 265 (E): -3.122 -0.630 ----- -4.109 -2.244 0.626 RESID 268 (G): 1.013 ----- ----- ----- ----- 0.225 RESID 269 (K): 4.655 0.267 ----- -2.016 ----- 0.577 RESID 270 (D): 1.927 -0.063 ----- -3.391 -2.795 0.129 RESID 271 (G): 0.664 ----- ----- -1.086 ----- 0.346 RESID 272 (K): 5.476 -0.176 ----- -1.833 -2.317 0.352 RESID 273 (H): 1.155 0.669 ----- -5.250 -1.815 0.076 RESID 274 (P): ----- ----- ----- ----- -2.792 ----- RESID 275 (R): 4.444 -0.285 ----- ----- -2.961 0.580 RESID 276 (C): -2.428 ----- ----- ----- -1.444 -1.116 RESID 277 (P): ----- -0.653 ----- -1.528 ----- ----- RESID 279 (K): 0.796 ----- ----- ----- -0.993 -0.227 RESID 280 (G): -1.665 ----- ----- ----- ----- -0.861 RESID 281 (Y): -3.667 0.479 ----- -3.248 -1.234 -0.662 RESID 282 (V): -8.238 ----- ----- ----- -2.080 -0.476 RESID 283 (Y): 0.527 ----- ----- ----- -1.833 1.287 RESID 284 (L): 0.516 ----- ----- ----- -6.467 0.040 RESID 285 (V): 5.738 -0.333 ----- -2.901 -4.482 0.494 RESID 286 (F): 5.306 ----- ----- ----- -3.113 0.706 RESID 287 (E): -1.259 -0.230 ----- -0.344 -2.165 -0.564 RESID 288 (L): -4.000 0.512 ----- ----- 1.214 0.138 RESID 289 (E): 8.583 -0.705 ----- -0.240 -6.500 0.799 RESID 290 (K): -2.623 -0.371 ----- -3.096 -3.281 -0.399 RESID 291 (S): 0.689 -0.311 ----- -2.256 -2.949 -0.461 RESID 292 (V): -0.803 -1.234 ----- -3.189 -3.019 -0.656 RESID 293 (R): -1.520 -0.738 ----- -2.288 -3.094 -1.203 RESID 294 (S): -0.176 -0.164 ----- -2.202 -2.979 0.174 RESID 295 (L): 3.844 -1.324 ----- -3.156 -4.310 0.090 RESID 296 (L): 5.562 -0.788 ----- -1.493 -4.584 0.652 RESID 297 (Q): 1.968 -0.463 ----- -0.712 -4.145 -0.252 RESID 298 (A): -2.039 0.224 ----- -4.782 -2.159 -0.755 RESID 299 (C): 0.919 -0.063 ----- ----- ----- -0.543 RESID 300 (S): 3.114 ----- ----- ----- -3.734 1.116 RESID 301 (H): -0.165 -0.010 ----- -3.224 -4.780 -0.260 RESID 302 (D): 1.987 0.077 ----- -3.736 -4.414 0.661 RESID 303 (P): ----- -0.201 ----- -2.512 -2.732 ----- RESID 304 (L): 5.451 -0.053 ----- -3.251 -2.153 0.718 RESID 305 (S): 3.327 ----- ----- ----- -2.624 -0.652 RESID 306 (P): ----- -0.223 ----- -2.303 -3.051 ----- RESID 307 (D): -1.140 -0.340 ----- -3.382 -5.858 -0.378 RESID 308 (G): 1.903 ----- ----- -2.277 ----- -0.262 RESID 309 (L): 5.352 -0.488 ----- -0.980 -4.282 0.193 RESID 310 (S): 2.127 -0.264 ----- -2.794 -3.596 -0.270 RESID 311 (E): 2.595 ----- ----- ----- -2.657 0.111 RESID 312 (Y): 1.268 0.267 ----- -2.858 -3.211 0.353 RESID 313 (Y): 0.798 -0.387 ----- -2.380 ----- -0.084 RESID 314 (F): 5.393 0.635 ----- -2.395 ----- -0.006 RESID 315 (K): 7.408 0.524 ----- -1.022 -5.250 0.645 RESID 316 (M): 5.732 ----- ----- ----- -0.021 0.474 RESID 317 (S): -0.140 0.108 ----- -2.588 -1.525 0.392 RESID 318 (S): 1.323 ----- ----- ----- ----- -0.043 RESID 320 (R): -2.755 -0.216 ----- -3.721 -4.643 0.258 RESID 321 (M): 1.004 ----- ----- ----- -5.336 0.348 RESID 322 (R): 4.465 ----- ----- ----- ----- -0.288 RESID 323 (C): 1.276 -0.530 ----- -3.139 -3.887 0.348 RESID 324 (K): 9.689 0.452 ----- -5.769 1.311 0.200 RESID 325 (E): 10.433 ----- ----- ----- -5.455 0.827 RESID 326 (V): 3.136 -0.158 ----- ----- -5.876 0.063 RESID 327 (Q): 3.106 ----- ----- ----- -4.404 0.590 RESID 328 (V): 9.402 ----- ----- ----- -7.245 -0.182 RESID 329 (I): 9.206 0.177 ----- ----- -5.421 1.182 RESID 330 (P): ----- 0.395 ----- -2.411 ----- ----- RESID 331 (W): -0.576 ----- ----- ----- -0.516 1.947 RESID 332 (V): 2.844 0.262 ----- -3.357 -4.724 -0.692 RESID 333 (L): -2.487 -0.177 ----- -2.187 -4.486 -0.477 RESID 334 (A): 1.010 0.190 ----- -2.485 -1.946 -0.262 RESID 335 (D): -0.151 0.507 ----- -3.707 ----- -0.348 RESID 336 (S): 0.608 ----- ----- ----- -3.246 0.281 RESID 337 (N): 0.624 0.167 ----- -2.343 -0.000 0.057 RESID 338 (F): 2.410 ----- ----- ----- -3.942 -0.156 RESID 339 (V): 1.465 0.114 ----- -3.628 -2.901 0.007 RESID 340 (R): -0.477 -0.657 ----- -1.106 -3.118 -0.728 RESID 341 (S): -3.905 -0.137 ----- -4.309 -3.079 -0.146 RESID 342 (P): ----- -0.328 ----- -3.382 -3.007 ----- RESID 343 (S): 1.164 -0.441 ----- -2.416 -6.267 -0.212 RESID 344 (Q): ----- -0.972 ----- -0.397 ----- ----- RESID 345 (R): 2.372 -0.337 ----- -2.940 -3.470 -0.294 RESID 346 (L): 8.016 -0.341 ----- -3.745 -7.751 0.447 RESID 347 (D): 3.027 -1.179 ----- -3.706 -2.581 -0.600 RESID 348 (P): ----- -0.472 ----- -1.425 ----- ----- RESID 349 (S): 2.167 -0.397 ----- -1.011 ----- 0.511 RESID 350 (R): -2.485 -0.900 ----- -3.675 -2.235 -0.684 RESID 351 (T): 0.188 -0.339 ----- -1.219 -3.270 -0.696 RESID 352 (V): -2.740 0.520 ----- -4.409 -4.209 0.823 RESID 353 (F): -0.441 -0.177 ----- -3.164 -2.907 1.166 RESID 354 (V): 1.948 ----- ----- ----- -5.434 0.150 RESID 355 (G): 2.147 ----- ----- -4.474 ----- 0.999 RESID 356 (A): -1.690 -0.125 ----- -3.631 -3.536 -0.158 RESID 357 (L): -2.747 -0.771 ----- -1.400 -3.473 -0.118 RESID 359 (G): 10.560 ----- ----- -0.865 ----- -0.210 RESID 360 (M): 5.343 ----- ----- ----- -5.004 3.115 RESID 361 (L): -6.644 ----- ----- ----- -2.177 -0.458 RESID 362 (N): -1.358 ----- ----- ----- -4.734 -0.636 RESID 363 (A): 1.748 ----- ----- ----- -4.178 -0.626 RESID 364 (E): 1.028 -1.181 ----- -2.359 -4.635 -0.239 RESID 365 (A): -1.970 -0.515 ----- -2.693 -1.969 0.198 RESID 366 (L): -0.739 -0.355 ----- -2.546 -2.331 0.151 RESID 367 (A): -3.161 0.000 ----- -2.369 -1.560 0.366 RESID 368 (A): -0.156 -0.353 ----- -2.642 -3.721 0.185 RESID 369 (I): 1.226 -1.382 ----- -3.446 -3.074 0.282 RESID 370 (L): -1.448 0.387 ----- 0.979 ----- -0.541 RESID 371 (N): 5.866 -0.597 ----- 0.832 ----- 0.955 RESID 372 (D): 3.736 -0.559 ----- -0.419 -4.502 0.539 RESID 373 (L): -3.132 -0.527 ----- -1.491 -4.496 -0.287 RESID 374 (F): -1.312 -0.314 ----- -2.475 ----- 0.074 RESID 375 (G): 4.869 ----- ----- -4.227 ----- -0.340 RESID 376 (G): -7.081 ----- ----- -0.641 ----- 0.033 RESID 377 (V): 1.561 -1.093 ----- 1.798 -6.136 0.067 RESID 378 (V): 2.134 -0.226 ----- -2.847 -4.296 0.326 RESID 379 (Y): 4.632 0.726 ----- -3.847 -1.530 -0.608 RESID 380 (A): 4.477 -0.349 ----- -2.718 -1.194 -0.378 RESID 381 (G): -0.163 ----- ----- -4.495 ----- 0.237 RESID 382 (I): ----- -0.258 ----- -4.308 -5.666 ----- RESID 383 (D): 2.497 -0.683 ----- 0.964 -5.085 -0.077 RESID 384 (T): -2.329 0.123 ----- -3.962 -0.741 0.026 RESID 385 (D): 2.208 ----- ----- ----- -4.078 0.524 RESID 386 (K): ----- ----- ----- ----- -2.364 ----- RESID 387 (H): 1.732 -0.123 ----- -3.723 ----- -0.155 RESID 388 (K): 1.187 ----- ----- ----- -6.873 1.232 RESID 389 (Y): 2.091 ----- ----- ----- 2.986 -0.418 RESID 390 (P): ----- ----- ----- ----- -2.408 ----- RESID 391 (I): -4.286 0.399 ----- -1.947 ----- -1.311 RESID 392 (G): 7.470 ----- ----- -1.901 ----- -0.521 RESID 393 (S): -4.414 0.079 ----- -3.947 -0.894 -0.669 RESID 394 (G): -1.165 ----- ----- -2.435 ----- 0.388 RESID 395 (R): 3.772 0.040 ----- -3.661 -3.518 0.329 RESID 396 (V): 1.077 0.925 ----- -1.806 -3.792 0.011 RESID 397 (T): -0.177 ----- ----- ----- -2.537 -0.000 RESID 398 (F): 2.688 0.589 ----- -3.370 -0.099 0.923 RESID 399 (N): -1.883 ----- ----- ----- -3.684 0.849 RESID 400 (N): -5.550 -0.091 ----- -3.110 ----- -1.084 RESID 401 (Q): 1.860 ----- ----- ----- ----- 0.243 RESID 402 (R): 2.744 -0.290 ----- -1.223 -2.675 -0.309 RESID 403 (S): 5.618 -0.271 ----- 0.109 ----- 0.806 RESID 404 (Y): -5.701 -1.457 ----- -4.122 ----- -1.482 RESID 405 (L): 2.296 -0.663 ----- -2.832 -2.067 0.504 RESID 406 (K): 0.545 -0.291 ----- -2.657 -2.617 0.401 RESID 407 (A): 3.128 -1.562 ----- -2.821 -2.722 -0.274 RESID 408 (V): -3.416 -0.660 ----- -3.088 -2.819 0.079 RESID 409 (S): -0.123 -0.278 ----- -2.037 -3.429 -0.022 RESID 410 (A): 1.581 -0.317 ----- -0.526 -3.165 0.005 RESID 411 (A): -3.493 -0.111 ----- 0.716 -2.250 -0.763 RESID 412 (F): 3.892 -0.066 ----- -3.247 -2.682 1.853 RESID 413 (V): 1.078 ----- ----- ----- -3.034 -0.285 RESID 414 (E): 7.408 0.135 ----- -0.789 -1.950 0.915 RESID 415 (I): 3.156 ----- ----- ----- -2.138 -0.057 RESID 416 (K): 2.550 0.242 ----- -1.649 -1.202 0.326 RESID 417 (T): -1.705 0.476 ----- -7.505 -0.053 0.572 RESID 418 (T): -4.102 -0.383 ----- -1.975 -2.866 -0.272 RESID 419 (K): 0.020 -0.135 ----- -2.814 -1.712 -0.316 RESID 420 (F): -7.289 0.166 ----- -3.889 -4.545 -0.750 RESID 421 (T): 0.196 0.204 ----- -2.137 -2.139 0.580 RESID 422 (K): 1.122 ----- ----- ----- -1.756 1.155 RESID 423 (K): 9.822 -0.306 ----- -2.136 -5.947 0.087 RESID 424 (V): 8.102 0.477 ----- -3.961 -5.792 0.807 RESID 425 (Q): 2.196 0.514 ----- -1.581 -3.454 -0.061 RESID 426 (I): 3.240 ----- ----- ----- -4.367 0.474 RESID 427 (D): 1.738 0.070 ----- -1.995 -3.253 0.185 DATA CS_STAT_INFO N RMS: 4.109 ppm Count: 188 Average Difference: -1.562 +/- 3.810 ppm DATA CS_STAT_INFO HA RMS: 0.517 ppm Count: 169 Average Difference: 0.182 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.026 ppm Count: 146 Average Difference: 2.571 +/- 1.603 ppm DATA CS_STAT_INFO CB RMS: 3.556 ppm Count: 160 Average Difference: 3.114 +/- 1.722 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 188 Average Difference: -0.099 +/- 0.679 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 116.118 2.746 RESID 219 (T): HA 5.281 5.281 4.517 0.764 RESID 219 (T): CA 58.257 58.257 60.845 -2.588 RESID 219 (T): CB 68.621 68.621 70.360 -1.739 RESID 219 (T): H 8.401 8.401 8.016 0.385 RESID 220 (W): N 127.537 127.537 121.080 6.457 RESID 220 (W): CB 30.305 30.305 30.467 -0.162 RESID 220 (W): H 9.110 9.110 8.670 0.440 RESID 221 (S): N 122.817 122.817 114.308 8.509 RESID 221 (S): HA 4.918 4.918 4.207 0.711 RESID 221 (S): CA 52.565 52.565 60.065 -7.500 RESID 221 (S): CB 61.639 61.639 62.642 -1.003 RESID 221 (S): H 7.608 7.608 7.990 -0.382 RESID 222 (G): N 110.307 110.307 106.127 4.180 RESID 222 (G): CA 42.022 42.022 44.671 -2.649 RESID 222 (G): H 5.867 5.867 8.085 -2.218 RESID 223 (Q): N 120.227 120.227 118.630 1.597 RESID 223 (Q): HA 4.436 4.436 3.891 0.545 RESID 223 (Q): CA 51.100 51.100 56.674 -5.574 RESID 223 (Q): CB 27.570 27.570 28.497 -0.926 RESID 223 (Q): H 8.123 8.123 6.783 1.340 RESID 224 (L): N 125.745 125.745 120.558 5.187 RESID 224 (L): HA 4.467 4.467 4.666 -0.199 RESID 224 (L): CA 50.060 50.060 50.928 -0.868 RESID 224 (L): CB 36.893 36.893 42.481 -5.588 RESID 224 (L): H 8.683 8.683 7.193 1.490 RESID 225 (P): HA 4.277 4.277 4.751 -0.474 RESID 225 (P): CA 59.348 59.348 61.139 -1.790 RESID 225 (P): CB 31.332 31.332 31.559 -0.227 RESID 226 (P): HA 4.212 4.212 4.340 -0.128 RESID 226 (P): CA 59.552 59.552 63.105 -3.553 RESID 226 (P): CB 28.575 28.575 32.505 -3.930 RESID 227 (R): N 122.257 122.257 119.003 3.254 RESID 227 (R): HA 4.026 4.026 4.134 -0.108 RESID 227 (R): CA 51.800 51.800 55.419 -3.619 RESID 227 (R): CB 27.425 27.425 30.659 -3.234 RESID 227 (R): H 8.242 8.242 7.456 0.786 RESID 228 (N): N 122.350 122.350 111.659 10.691 RESID 228 (N): CB 36.230 36.230 36.908 -0.678 RESID 228 (N): H 8.118 8.118 8.613 -0.495 RESID 229 (Y): N 121.595 121.595 116.003 5.592 RESID 229 (Y): CB 36.457 36.457 38.372 -1.915 RESID 229 (Y): H 7.980 7.980 7.893 0.087 RESID 230 (K): N 124.331 124.331 120.014 4.317 RESID 230 (K): H 8.493 8.493 9.078 -0.585 RESID 231 (N): CB 35.391 35.391 37.808 -2.417 RESID 232 (P): HA 3.959 3.959 4.427 -0.468 RESID 232 (P): CA 60.032 60.032 63.287 -3.255 RESID 233 (I): N 121.736 121.736 121.737 -0.001 RESID 233 (I): HA 3.975 3.975 3.819 0.156 RESID 233 (I): CA 56.870 56.870 58.502 -1.632 RESID 233 (I): CB 36.395 36.395 42.465 -6.070 RESID 233 (I): H 7.109 7.109 7.583 -0.474 RESID 234 (Y): N 127.901 127.901 121.046 6.855 RESID 234 (Y): HA 5.062 5.062 5.591 -0.529 RESID 234 (Y): CA 55.705 55.705 56.038 -0.334 RESID 234 (Y): CB 37.805 37.805 40.669 -2.864 RESID 234 (Y): H 9.341 9.341 8.214 1.127 RESID 235 (S): N 111.601 111.601 116.711 -5.110 RESID 235 (S): H 8.721 8.721 8.864 -0.143 RESID 236 (C): N 124.914 124.914 118.495 6.419 RESID 236 (C): HA 4.154 4.154 4.571 -0.417 RESID 236 (C): CA 59.700 59.700 58.888 0.812 RESID 236 (C): CB 24.610 24.610 30.423 -5.813 RESID 236 (C): H 8.971 8.971 8.326 0.645 RESID 237 (K): N 122.800 122.800 117.186 5.614 RESID 237 (K): HA 4.304 4.304 4.395 -0.091 RESID 237 (K): CA 51.609 51.609 55.447 -3.838 RESID 237 (K): H 8.362 8.362 7.523 0.839 RESID 238 (V): N 121.559 121.559 117.597 3.962 RESID 238 (V): HA 5.234 5.234 4.697 0.537 RESID 238 (V): CB 33.107 33.107 35.854 -2.747 RESID 238 (V): H 8.880 8.880 7.874 1.006 RESID 239 (F): N 127.003 127.003 125.207 1.796 RESID 239 (F): H 7.406 7.406 9.084 -1.678 RESID 240 (L): N 128.555 128.555 122.732 5.823 RESID 240 (L): HA 5.143 5.143 5.440 -0.297 RESID 240 (L): CA 49.556 49.556 53.975 -4.419 RESID 240 (L): CB 41.336 41.336 46.254 -4.918 RESID 240 (L): H 8.131 8.131 8.173 -0.042 RESID 241 (G): N 108.779 108.779 109.827 -1.048 RESID 241 (G): CA 41.260 41.260 45.532 -4.272 RESID 241 (G): H 9.078 9.078 8.138 0.940 RESID 242 (G): N 112.950 112.950 104.827 8.123 RESID 242 (G): CA 43.174 43.174 45.130 -1.956 RESID 242 (G): H 8.119 8.119 7.686 0.433 RESID 243 (V): N 114.959 114.959 118.601 -3.642 RESID 243 (V): HA 3.950 3.950 4.122 -0.172 RESID 243 (V): CA 56.800 56.800 58.791 -1.991 RESID 243 (V): CB 28.034 28.034 31.121 -3.087 RESID 243 (V): H 7.480 7.480 7.178 0.302 RESID 244 (P): HA 3.801 3.801 4.432 -0.631 RESID 244 (P): CA 60.448 60.448 64.482 -4.034 RESID 245 (W): N 122.449 122.449 117.678 4.771 RESID 245 (W): HA 4.232 4.232 4.741 -0.509 RESID 245 (W): CA 55.336 55.336 57.107 -1.771 RESID 245 (W): CB 25.386 25.386 29.786 -4.400 RESID 245 (W): H 7.847 7.847 7.121 0.726 RESID 246 (D): N 116.494 116.494 121.302 -4.808 RESID 246 (D): HA 4.313 4.313 4.077 0.236 RESID 246 (D): CA 49.500 49.500 56.615 -7.115 RESID 246 (D): CB 35.471 35.471 40.644 -5.173 RESID 246 (D): H 7.953 7.953 7.665 0.288 RESID 247 (I): N 122.767 122.767 111.755 11.012 RESID 247 (I): HA 4.058 4.058 3.719 0.339 RESID 247 (I): CA 56.600 56.600 63.989 -7.389 RESID 247 (I): CB 36.332 36.332 36.709 -0.376 RESID 247 (I): H 7.077 7.077 8.490 -1.413 RESID 248 (T): N 112.724 112.724 115.043 -2.319 RESID 248 (T): H 7.198 7.198 7.752 -0.554 RESID 249 (E): N 122.618 122.618 127.242 -4.624 RESID 249 (E): HA 3.882 3.882 4.166 -0.284 RESID 249 (E): CA 58.000 58.000 58.189 -0.189 RESID 249 (E): CB 27.030 27.030 29.762 -2.732 RESID 249 (E): H 9.308 9.308 9.271 0.037 RESID 250 (A): N 120.000 120.000 120.038 -0.038 RESID 250 (A): HA 4.008 4.008 4.169 -0.161 RESID 250 (A): CA 52.000 52.000 53.750 -1.750 RESID 250 (A): CB 15.057 15.057 18.350 -3.293 RESID 250 (A): H 8.484 8.484 8.423 0.061 RESID 251 (G): N 107.042 107.042 108.427 -1.385 RESID 251 (G): CA 44.257 44.257 46.466 -2.209 RESID 251 (G): H 7.841 7.841 7.585 0.256 RESID 252 (L): N 124.962 124.962 120.117 4.845 RESID 252 (L): HA 3.997 3.997 4.079 -0.082 RESID 252 (L): CA 55.660 55.660 56.918 -1.258 RESID 252 (L): CB 39.869 39.869 41.446 -1.577 RESID 252 (L): H 8.097 8.097 7.732 0.365 RESID 253 (V): N 121.233 121.233 119.979 1.254 RESID 253 (V): HA 3.403 3.403 2.870 0.533 RESID 253 (V): CA 64.418 64.418 66.306 -1.888 RESID 253 (V): CB 28.637 28.637 31.201 -2.564 RESID 253 (V): H 8.739 8.739 7.566 1.173 RESID 254 (N): N 116.255 116.255 116.108 0.147 RESID 254 (N): HA 4.215 4.215 4.466 -0.251 RESID 254 (N): CA 53.200 53.200 54.967 -1.767 RESID 254 (N): CB 35.334 35.334 37.758 -2.424 RESID 254 (N): H 8.414 8.414 7.709 0.705 RESID 255 (T): N 115.375 115.375 116.074 -0.699 RESID 255 (T): HA 3.776 3.776 4.120 -0.344 RESID 255 (T): CA 63.571 63.571 65.421 -1.850 RESID 255 (T): CB 66.152 66.152 69.144 -2.992 RESID 255 (T): H 7.546 7.546 7.396 0.150 RESID 256 (F): N 115.027 115.027 115.122 -0.095 RESID 256 (F): CB 37.505 37.505 39.153 -1.648 RESID 256 (F): H 7.652 7.652 6.913 0.739 RESID 257 (R): N 121.388 121.388 121.714 -0.326 RESID 257 (R): HA 4.641 4.641 4.284 0.357 RESID 257 (R): CB 25.500 25.500 30.460 -4.960 RESID 257 (R): H 8.636 8.636 7.343 1.293 RESID 258 (V): N 116.444 116.444 117.651 -1.207 RESID 258 (V): HA 3.741 3.741 3.887 -0.146 RESID 258 (V): CA 60.412 60.412 64.489 -4.077 RESID 258 (V): CB 27.681 27.681 31.730 -4.049 RESID 258 (V): H 6.779 6.779 7.324 -0.545 RESID 259 (F): N 119.712 119.712 115.110 4.602 RESID 259 (F): HA 4.460 4.460 4.812 -0.352 RESID 259 (F): CB 35.648 35.648 39.178 -3.530 RESID 259 (F): H 7.583 7.583 7.274 0.309 RESID 260 (G): N 110.209 110.209 109.155 1.054 RESID 260 (G): CA 41.405 41.405 43.931 -2.526 RESID 260 (G): H 7.589 7.589 7.594 -0.005 RESID 261 (S): N 113.085 113.085 118.482 -5.397 RESID 261 (S): HA 4.257 4.257 4.920 -0.663 RESID 261 (S): CA 57.130 57.130 57.917 -0.787 RESID 261 (S): CB 60.391 60.391 62.231 -1.840 RESID 261 (S): H 8.002 8.002 8.665 -0.663 RESID 262 (L): N 124.036 124.036 121.527 2.509 RESID 262 (L): CB 41.152 41.152 44.997 -3.845 RESID 262 (L): H 8.232 8.232 7.643 0.589 RESID 263 (S): N 114.139 114.139 113.065 1.074 RESID 263 (S): HA 4.404 4.404 4.767 -0.363 RESID 263 (S): CA 54.057 54.057 56.822 -2.765 RESID 263 (S): CB 62.986 62.986 65.869 -2.883 RESID 263 (S): H 8.018 8.018 8.361 -0.343 RESID 264 (V): N 120.516 120.516 121.388 -0.872 RESID 264 (V): HA 4.607 4.607 4.952 -0.345 RESID 264 (V): CB 31.290 31.290 35.102 -3.812 RESID 264 (V): H 8.483 8.483 8.479 0.004 RESID 265 (E): N 124.416 124.416 124.223 0.193 RESID 265 (E): HA 4.359 4.359 4.929 -0.570 RESID 265 (E): CA 51.600 51.600 54.988 -3.388 RESID 265 (E): CB 31.000 31.000 33.484 -2.484 RESID 265 (E): H 8.766 8.766 8.691 0.075 RESID 268 (G): N 111.903 111.903 106.042 5.861 RESID 268 (G): H 8.817 8.817 7.972 0.845 RESID 269 (K): N 125.582 125.582 121.094 4.488 RESID 269 (K): HA 3.926 3.926 3.902 0.024 RESID 269 (K): CA 55.757 55.757 56.442 -0.685 RESID 269 (K): H 7.822 7.822 7.997 -0.175 RESID 270 (D): N 116.649 116.649 123.136 -6.487 RESID 270 (D): HA 4.444 4.444 4.631 -0.187 RESID 270 (D): CA 50.535 50.535 54.178 -3.643 RESID 270 (D): CB 37.500 37.500 42.208 -4.708 RESID 270 (D): H 8.057 8.057 8.183 -0.126 RESID 271 (G): N 109.457 109.457 107.748 1.709 RESID 271 (G): CA 43.301 43.301 45.702 -2.401 RESID 271 (G): H 7.676 7.676 8.533 -0.857 RESID 272 (K): N 125.251 125.251 119.846 5.405 RESID 272 (K): HA 3.957 3.957 4.151 -0.194 RESID 272 (K): CA 54.500 54.500 55.669 -1.169 RESID 272 (K): CB 30.225 30.225 32.828 -2.603 RESID 272 (K): H 8.541 8.541 7.693 0.848 RESID 273 (H): N 117.100 117.100 116.343 0.757 RESID 273 (H): HA 5.104 5.104 4.381 0.723 RESID 273 (H): CA 50.422 50.422 55.147 -4.725 RESID 273 (H): CB 27.157 27.157 28.214 -1.057 RESID 273 (H): H 8.300 8.300 8.552 -0.252 RESID 274 (P): CB 29.097 29.097 31.198 -2.101 RESID 275 (R): N 119.291 119.291 114.944 4.347 RESID 275 (R): HA 4.483 4.483 4.553 -0.070 RESID 275 (R): CB 28.772 28.772 30.404 -1.632 RESID 275 (R): H 8.462 8.462 8.081 0.381 RESID 276 (C): N 118.200 118.200 119.809 -1.609 RESID 276 (C): CB 26.419 26.419 31.349 -4.930 RESID 276 (C): H 7.761 7.761 8.239 -0.478 RESID 277 (P): HA 4.109 4.109 5.008 -0.899 RESID 277 (P): CA 60.725 60.725 61.794 -1.069 RESID 279 (K): N 118.721 118.721 116.924 1.797 RESID 279 (K): CB 30.831 30.831 34.144 -3.313 RESID 279 (K): H 7.631 7.631 7.564 0.067 RESID 280 (G): N 107.027 107.027 106.450 0.577 RESID 280 (G): H 7.666 7.666 8.412 -0.746 RESID 281 (Y): N 116.436 116.436 118.558 -2.122 RESID 281 (Y): HA 5.322 5.322 5.146 0.176 RESID 281 (Y): CA 52.118 52.118 58.023 -5.905 RESID 281 (Y): CB 38.957 38.957 42.349 -3.392 RESID 281 (Y): H 6.933 6.933 7.506 -0.573 RESID 282 (V): N 113.158 113.158 118.072 -4.914 RESID 282 (V): CB 32.278 32.278 36.128 -3.850 RESID 282 (V): H 8.070 8.070 8.519 -0.449 RESID 283 (Y): N 117.748 117.748 119.474 -1.726 RESID 283 (Y): CB 38.000 38.000 40.913 -2.913 RESID 283 (Y): H 8.730 8.730 7.690 1.040 RESID 284 (L): N 120.239 120.239 120.638 -0.399 RESID 284 (L): CB 39.032 39.032 44.976 -5.944 RESID 284 (L): H 8.609 8.609 8.375 0.234 RESID 285 (V): N 122.272 122.272 116.980 5.292 RESID 285 (V): HA 3.995 3.995 4.406 -0.411 RESID 285 (V): CA 58.300 58.300 59.614 -1.314 RESID 285 (V): CB 28.109 28.109 33.710 -5.601 RESID 285 (V): H 8.476 8.476 8.635 -0.159 RESID 286 (F): N 128.522 128.522 118.251 10.271 RESID 286 (F): CB 36.752 36.752 38.365 -1.613 RESID 286 (F): H 8.632 8.632 8.459 0.173 RESID 287 (E): N 120.283 120.283 121.250 -0.967 RESID 287 (E): HA 3.922 3.922 3.989 -0.067 RESID 287 (E): CA 56.105 56.105 56.449 -0.344 RESID 287 (E): CB 27.479 27.479 29.869 -2.390 RESID 287 (E): H 7.759 7.759 8.019 -0.260 RESID 288 (L): N 116.969 116.969 119.994 -3.025 RESID 288 (L): HA 4.698 4.698 4.796 -0.098 RESID 288 (L): CB 42.332 42.332 42.606 -0.274 RESID 288 (L): H 8.334 8.334 8.196 0.138 RESID 289 (E): N 126.093 126.093 119.425 6.668 RESID 289 (E): HA 3.700 3.700 4.589 -0.889 RESID 289 (E): CA 57.392 57.392 57.009 0.383 RESID 289 (E): CB 25.459 25.459 32.166 -6.707 RESID 289 (E): H 8.531 8.531 8.306 0.225 RESID 290 (K): N 117.668 117.668 120.048 -2.380 RESID 290 (K): HA 3.767 3.767 4.066 -0.299 RESID 290 (K): CA 55.988 55.988 59.380 -3.392 RESID 290 (K): CB 28.619 28.619 32.017 -3.398 RESID 290 (K): H 8.156 8.156 8.447 -0.291 RESID 291 (S): N 116.698 116.698 113.654 3.044 RESID 291 (S): HA 3.907 3.907 4.549 -0.642 RESID 291 (S): CA 58.720 58.720 60.704 -1.984 RESID 291 (S): CB 60.000 60.000 63.220 -3.220 RESID 291 (S): H 7.469 7.469 8.273 -0.804 RESID 292 (V): N 121.069 121.069 122.961 -1.892 RESID 292 (V): HA 2.578 2.578 3.739 -1.161 RESID 292 (V): CA 63.360 63.360 64.963 -1.603 RESID 292 (V): CB 28.330 28.330 31.808 -3.478 RESID 292 (V): H 6.979 6.979 8.212 -1.233 RESID 293 (R): N 117.043 117.043 118.131 -1.088 RESID 293 (R): HA 3.327 3.327 4.256 -0.929 RESID 293 (R): CA 57.064 57.064 59.289 -2.225 RESID 293 (R): CB 26.557 26.557 29.744 -3.187 RESID 293 (R): H 6.697 6.697 7.776 -1.079 RESID 294 (S): N 115.787 115.787 116.351 -0.564 RESID 294 (S): HA 4.024 4.024 4.359 -0.335 RESID 294 (S): CA 58.715 58.715 60.779 -2.064 RESID 294 (S): CB 59.891 59.891 63.643 -3.752 RESID 294 (S): H 7.754 7.754 7.578 0.176 RESID 295 (L): N 125.452 125.452 123.279 2.173 RESID 295 (L): HA 2.587 2.587 4.141 -1.554 RESID 295 (L): CA 54.505 54.505 57.846 -3.341 RESID 295 (L): CB 37.195 37.195 42.218 -5.023 RESID 295 (L): H 7.498 7.498 8.547 -1.049 RESID 296 (L): N 117.897 117.897 117.068 0.829 RESID 296 (L): HA 3.615 3.615 3.873 -0.258 RESID 296 (L): CA 55.000 55.000 57.216 -2.216 RESID 296 (L): CB 36.579 36.579 41.536 -4.957 RESID 296 (L): H 7.912 7.912 7.398 0.514 RESID 297 (Q): N 117.700 117.700 115.802 1.898 RESID 297 (Q): HA 4.035 4.035 4.281 -0.246 RESID 297 (Q): CA 55.067 55.067 57.419 -2.352 RESID 297 (Q): CB 25.551 25.551 28.959 -3.408 RESID 297 (Q): H 7.425 7.425 7.544 -0.119 RESID 298 (A): N 121.364 121.364 121.822 -0.458 RESID 298 (A): HA 4.517 4.517 4.237 0.280 RESID 298 (A): CA 49.605 49.605 52.975 -3.370 RESID 298 (A): CB 17.166 17.166 18.887 -1.721 RESID 298 (A): H 7.457 7.457 7.411 0.046 RESID 299 (C): N 117.683 117.683 117.379 0.304 RESID 299 (C): HA 4.891 4.891 4.051 0.840 RESID 299 (C): H 7.300 7.300 7.384 -0.084 RESID 300 (S): N 118.007 118.007 114.592 3.415 RESID 300 (S): CB 61.478 61.478 63.775 -2.297 RESID 300 (S): H 9.383 9.383 8.184 1.199 RESID 301 (H): N 120.843 120.843 123.140 -2.297 RESID 301 (H): HA 4.989 4.989 4.843 0.146 RESID 301 (H): CA 52.766 52.766 55.057 -2.291 RESID 301 (H): CB 28.152 28.152 32.899 -4.747 RESID 301 (H): H 8.381 8.381 8.493 -0.112 RESID 302 (D): N 125.287 125.287 124.299 0.988 RESID 302 (D): HA 4.817 4.817 4.906 -0.089 RESID 302 (D): CA 48.413 48.413 51.918 -3.505 RESID 302 (D): CB 38.405 38.405 44.059 -5.654 RESID 302 (D): H 8.505 8.505 8.023 0.482 RESID 303 (P): HA 4.278 4.278 4.581 -0.303 RESID 303 (P): CA 60.652 60.652 62.810 -2.158 RESID 303 (P): CB 29.066 29.066 30.593 -1.526 RESID 304 (L): N 120.962 120.962 115.929 5.033 RESID 304 (L): HA 4.224 4.224 4.428 -0.204 RESID 304 (L): CA 51.800 51.800 55.873 -4.073 RESID 304 (L): CB 38.729 38.729 41.802 -3.073 RESID 304 (L): H 8.142 8.142 7.685 0.457 RESID 305 (S): N 117.041 117.041 113.288 3.753 RESID 305 (S): CB 60.600 60.600 63.470 -2.870 RESID 305 (S): H 7.552 7.552 7.587 -0.035 RESID 306 (P): HA 4.289 4.289 4.549 -0.260 RESID 306 (P): CA 61.348 61.348 64.213 -2.865 RESID 306 (P): CB 28.936 28.936 31.764 -2.828 RESID 307 (D): N 117.212 117.212 115.750 1.462 RESID 307 (D): HA 4.448 4.448 4.723 -0.275 RESID 307 (D): CA 51.351 51.351 53.854 -2.503 RESID 307 (D): CB 38.105 38.105 41.735 -3.630 RESID 307 (D): H 7.952 7.952 8.349 -0.397 RESID 308 (G): N 108.572 108.572 107.576 0.996 RESID 308 (G): CA 43.120 43.120 44.246 -1.126 RESID 308 (G): H 7.953 7.953 7.858 0.095 RESID 309 (L): N 121.447 121.447 118.379 3.068 RESID 309 (L): HA 4.311 4.311 4.032 0.279 RESID 309 (L): CA 51.650 51.650 55.441 -3.791 RESID 309 (L): CB 39.532 39.532 42.413 -2.881 RESID 309 (L): H 7.780 7.780 8.033 -0.253 RESID 310 (S): N 116.971 116.971 119.133 -2.162 RESID 310 (S): HA 4.406 4.406 4.679 -0.273 RESID 310 (S): CA 55.048 55.048 57.672 -2.624 RESID 310 (S): CB 61.180 61.180 65.759 -4.579 RESID 310 (S): H 8.039 8.039 8.321 -0.282 RESID 311 (E): N 122.896 122.896 119.724 3.172 RESID 311 (E): CB 29.305 29.305 32.664 -3.359 RESID 311 (E): H 8.209 8.209 7.903 0.306 RESID 312 (Y): N 122.736 122.736 119.111 3.625 RESID 312 (Y): HA 5.114 5.114 4.880 0.234 RESID 312 (Y): CA 54.166 54.166 56.979 -2.813 RESID 312 (Y): CB 37.905 37.905 41.732 -3.827 RESID 312 (Y): H 8.540 8.540 8.103 0.437 RESID 313 (Y): N 118.915 118.915 116.641 2.274 RESID 313 (Y): HA 5.110 5.110 5.283 -0.173 RESID 313 (Y): CA 54.492 54.492 57.001 -2.509 RESID 313 (Y): H 8.616 8.616 8.733 -0.117 RESID 314 (F): N 125.367 125.367 119.239 6.128 RESID 314 (F): HA 5.546 5.546 4.928 0.618 RESID 314 (F): CA 54.083 54.083 56.190 -2.107 RESID 314 (F): H 9.480 9.480 8.978 0.502 RESID 315 (K): N 127.412 127.412 124.990 2.422 RESID 315 (K): HA 4.969 4.969 4.445 0.524 RESID 315 (K): CA 53.717 53.717 54.773 -1.056 RESID 315 (K): CB 30.210 30.210 32.311 -2.101 RESID 315 (K): H 7.404 7.404 7.494 -0.090 RESID 316 (M): N 122.537 122.537 117.497 5.040 RESID 316 (M): CB 33.595 33.595 31.941 1.654 RESID 316 (M): H 8.668 8.668 7.788 0.880 RESID 317 (S): N 115.991 115.991 113.128 2.863 RESID 317 (S): HA 4.811 4.811 4.582 0.229 RESID 317 (S): CA 54.400 54.400 57.981 -3.581 RESID 317 (S): CB 62.700 62.700 64.222 -1.522 RESID 317 (S): H 8.261 8.261 7.628 0.633 RESID 318 (S): N 119.351 119.351 118.629 0.722 RESID 318 (S): H 8.712 8.712 8.853 -0.141 RESID 320 (R): N 116.241 116.241 119.224 -2.983 RESID 320 (R): HA 4.173 4.173 4.207 -0.034 RESID 320 (R): CA 53.343 53.343 57.068 -3.725 RESID 320 (R): CB 26.678 26.678 30.619 -3.941 RESID 320 (R): H 8.467 8.467 8.319 0.148 RESID 321 (M): N 119.464 119.464 116.864 2.600 RESID 321 (M): CB 30.305 30.305 36.001 -5.696 RESID 321 (M): H 7.657 7.657 7.450 0.207 RESID 322 (R): N 123.100 123.100 119.722 3.378 RESID 322 (R): H 8.239 8.239 8.547 -0.308 RESID 323 (C): N 119.900 119.900 121.580 -1.680 RESID 323 (C): HA 4.062 4.062 4.737 -0.675 RESID 323 (C): CA 55.848 55.848 58.703 -2.855 RESID 323 (C): CB 24.344 24.344 30.459 -6.115 RESID 323 (C): H 8.335 8.335 8.717 -0.382 RESID 324 (K): N 126.400 126.400 121.756 4.644 RESID 324 (K): HA 4.339 4.339 4.483 -0.144 RESID 324 (K): CA 51.770 51.770 55.896 -4.126 RESID 324 (K): CB 31.952 31.952 34.222 -2.270 RESID 324 (K): H 8.687 8.687 8.150 0.537 RESID 325 (E): N 126.339 126.339 124.512 1.827 RESID 325 (E): CB 27.457 27.457 30.186 -2.729 RESID 325 (E): H 8.612 8.612 8.521 0.091 RESID 326 (V): N 124.540 124.540 119.744 4.796 RESID 326 (V): HA 4.598 4.598 4.266 0.332 RESID 326 (V): CB 31.062 31.062 35.615 -4.553 RESID 326 (V): H 9.125 9.125 8.532 0.593 RESID 327 (Q): N 126.554 126.554 125.311 1.243 RESID 327 (Q): CB 26.648 26.648 31.221 -4.573 RESID 327 (Q): H 8.843 8.843 8.448 0.395 RESID 328 (V): N 128.378 128.378 119.322 9.056 RESID 328 (V): CB 28.740 28.740 35.667 -6.927 RESID 328 (V): H 8.404 8.404 8.374 0.029 RESID 329 (I): N 127.033 127.033 118.726 8.307 RESID 329 (I): HA 5.034 5.034 4.723 0.311 RESID 329 (I): CB 35.900 35.900 40.906 -5.006 RESID 329 (I): H 9.475 9.475 8.143 1.333 RESID 330 (P): HA 5.209 5.209 4.582 0.627 RESID 330 (P): CA 59.600 59.600 62.109 -2.509 RESID 331 (W): N 120.805 120.805 122.757 -1.952 RESID 331 (W): CB 29.589 29.589 29.860 -0.271 RESID 331 (W): H 10.250 10.250 8.829 1.421 RESID 332 (V): N 130.500 130.500 127.435 3.065 RESID 332 (V): HA 4.886 4.886 4.632 0.254 RESID 332 (V): CA 57.871 57.871 61.758 -3.887 RESID 332 (V): CB 28.900 28.900 32.507 -3.607 RESID 332 (V): H 7.842 7.842 8.439 -0.597 RESID 333 (L): N 125.955 125.955 127.935 -1.980 RESID 333 (L): HA 4.080 4.080 4.308 -0.228 RESID 333 (L): CA 55.500 55.500 57.528 -2.028 RESID 333 (L): CB 37.573 37.573 42.180 -4.607 RESID 333 (L): H 8.452 8.452 8.943 -0.491 RESID 334 (A): N 120.741 120.741 118.387 2.354 RESID 334 (A): HA 4.096 4.096 4.349 -0.253 RESID 334 (A): CA 51.210 51.210 53.043 -1.833 RESID 334 (A): CB 15.908 15.908 18.607 -2.699 RESID 334 (A): H 7.952 7.952 8.551 -0.599 RESID 335 (D): N 116.263 116.263 116.973 -0.710 RESID 335 (D): HA 4.921 4.921 4.947 -0.026 RESID 335 (D): CA 52.320 52.320 55.229 -2.909 RESID 335 (D): H 7.677 7.677 8.187 -0.510 RESID 336 (S): N 113.949 113.949 112.719 1.230 RESID 336 (S): CB 61.415 61.415 65.478 -4.063 RESID 336 (S): H 7.891 7.891 7.827 0.064 RESID 337 (N): N 117.100 117.100 117.277 -0.177 RESID 337 (N): HA 5.250 5.250 4.929 0.321 RESID 337 (N): CA 50.433 50.433 53.450 -3.017 RESID 337 (N): CB 41.491 41.491 41.221 0.270 RESID 337 (N): H 7.434 7.434 7.728 -0.294 RESID 338 (F): N 121.800 121.800 120.323 1.477 RESID 338 (F): CB 38.609 38.609 43.313 -4.704 RESID 338 (F): H 8.619 8.619 8.762 -0.143 RESID 339 (V): N 127.256 127.256 119.306 7.950 RESID 339 (V): HA 4.056 4.056 4.785 -0.729 RESID 339 (V): CA 57.700 57.700 59.347 -1.647 RESID 339 (V): CB 30.120 30.120 34.688 -4.568 RESID 339 (V): H 7.764 7.764 7.423 0.341 RESID 340 (R): N 126.521 126.521 126.110 0.411 RESID 340 (R): HA 3.806 3.806 4.446 -0.640 RESID 340 (R): CA 54.556 54.556 57.161 -2.605 RESID 340 (R): CB 28.252 28.252 31.388 -3.136 RESID 340 (R): H 7.732 7.732 8.872 -1.140 RESID 341 (S): N 112.448 112.448 112.827 -0.379 RESID 341 (S): HA 4.809 4.809 4.858 -0.049 RESID 341 (S): CA 51.743 51.743 56.179 -4.436 RESID 341 (S): CB 61.450 61.450 65.699 -4.249 RESID 341 (S): H 7.501 7.501 7.547 -0.046 RESID 342 (P): HA 4.146 4.146 4.759 -0.613 RESID 342 (P): CA 60.820 60.820 63.635 -2.815 RESID 342 (P): CB 29.078 29.078 32.192 -3.114 RESID 343 (S): N 113.854 113.854 114.297 -0.443 RESID 343 (S): HA 4.182 4.182 4.502 -0.320 RESID 343 (S): CA 55.912 55.912 59.170 -3.258 RESID 343 (S): CB 57.500 57.500 63.346 -5.846 RESID 343 (S): H 8.012 8.012 8.095 -0.083 RESID 344 (Q): HA 3.729 3.729 4.616 -0.887 RESID 344 (Q): CA 54.023 54.023 54.945 -0.922 RESID 345 (R): N 122.400 122.400 118.866 3.534 RESID 345 (R): HA 4.128 4.128 4.743 -0.615 RESID 345 (R): CA 52.652 52.652 55.205 -2.553 RESID 345 (R): CB 28.152 28.152 31.655 -3.503 RESID 345 (R): H 8.146 8.146 8.203 -0.057 RESID 346 (L): N 126.187 126.187 121.551 4.636 RESID 346 (L): HA 4.087 4.087 4.325 -0.238 RESID 346 (L): CA 50.752 50.752 54.503 -3.751 RESID 346 (L): CB 37.727 37.727 41.649 -3.922 RESID 346 (L): H 8.394 8.394 8.235 0.159 RESID 347 (D): N 125.035 125.035 122.042 2.993 RESID 347 (D): HA 3.891 3.891 4.928 -1.037 RESID 347 (D): CA 48.457 48.457 51.142 -2.685 RESID 347 (D): CB 39.439 39.439 43.256 -3.817 RESID 347 (D): H 7.647 7.647 8.468 -0.821 RESID 348 (P): HA 4.007 4.007 4.497 -0.490 RESID 348 (P): CA 62.347 62.347 63.509 -1.162 RESID 349 (S): N 113.510 113.510 112.375 1.135 RESID 349 (S): HA 4.175 4.175 4.582 -0.407 RESID 349 (S): CA 57.172 57.172 58.133 -0.961 RESID 349 (S): H 8.291 8.291 8.824 -0.533 RESID 350 (R): N 120.040 120.040 122.837 -2.797 RESID 350 (R): HA 3.622 3.622 4.634 -1.012 RESID 350 (R): CA 51.600 51.600 54.752 -3.152 RESID 350 (R): CB 27.914 27.914 30.623 -2.709 RESID 350 (R): H 7.203 7.203 7.957 -0.754 RESID 351 (T): N 118.200 118.200 111.519 6.681 RESID 351 (T): HA 4.510 4.510 4.962 -0.452 RESID 351 (T): CA 58.805 58.805 59.628 -0.823 RESID 351 (T): CB 67.675 67.675 72.285 -4.610 RESID 351 (T): H 7.157 7.157 7.631 -0.474 RESID 352 (V): N 118.051 118.051 114.397 3.654 RESID 352 (V): HA 5.066 5.066 4.096 0.970 RESID 352 (V): CA 55.550 55.550 59.889 -4.339 RESID 352 (V): CB 30.362 30.362 34.597 -4.235 RESID 352 (V): H 9.381 9.381 7.645 1.736 RESID 353 (F): N 124.450 124.450 122.853 1.597 RESID 353 (F): HA 4.925 4.925 5.212 -0.287 RESID 353 (F): CA 53.600 53.600 56.380 -2.780 RESID 353 (F): CB 38.992 38.992 41.768 -2.776 RESID 353 (F): H 9.310 9.310 8.375 0.935 RESID 354 (V): N 126.588 126.588 126.462 0.126 RESID 354 (V): CB 29.794 29.794 35.354 -5.560 RESID 354 (V): H 8.226 8.226 7.749 0.477 RESID 355 (G): N 113.064 113.064 112.710 0.354 RESID 355 (G): CA 40.400 40.400 44.694 -4.295 RESID 355 (G): H 8.953 8.953 8.265 0.688 RESID 356 (A): N 119.100 119.100 120.698 -1.598 RESID 356 (A): HA 3.867 3.867 4.038 -0.171 RESID 356 (A): CA 49.376 49.376 52.866 -3.490 RESID 356 (A): CB 13.912 13.912 17.408 -3.496 RESID 356 (A): H 8.297 8.297 8.480 -0.183 RESID 357 (L): N 114.579 114.579 117.453 -2.874 RESID 357 (L): HA 3.568 3.568 4.500 -0.932 RESID 357 (L): CA 52.572 52.572 54.005 -1.433 RESID 357 (L): CB 39.000 39.000 42.881 -3.881 RESID 357 (L): H 7.797 7.797 7.949 -0.152 RESID 359 (G): N 116.445 116.445 109.239 7.206 RESID 359 (G): CA 43.900 43.900 45.302 -1.402 RESID 359 (G): H 8.041 8.041 8.678 -0.637 RESID 360 (M): N 119.793 119.793 113.913 5.880 RESID 360 (M): CB 29.357 29.357 33.886 -4.529 RESID 360 (M): H 9.831 9.831 7.085 2.746 RESID 361 (L): N 118.702 118.702 124.392 -5.690 RESID 361 (L): CB 39.959 39.959 43.295 -3.336 RESID 361 (L): H 7.428 7.428 7.907 -0.479 RESID 362 (N): N 117.397 117.397 119.746 -2.349 RESID 362 (N): CB 36.157 36.157 40.006 -3.849 RESID 362 (N): H 7.258 7.258 7.861 -0.603 RESID 363 (A): N 122.300 122.300 119.706 2.594 RESID 363 (A): CB 14.500 14.500 19.068 -4.568 RESID 363 (A): H 8.303 8.303 8.970 -0.667 RESID 364 (E): N 119.315 119.315 119.194 0.121 RESID 364 (E): HA 2.756 2.756 3.327 -0.571 RESID 364 (E): CA 56.290 56.290 58.663 -2.373 RESID 364 (E): CB 24.819 24.819 29.254 -4.435 RESID 364 (E): H 8.105 8.105 8.085 0.020 RESID 365 (A): N 120.919 120.919 122.526 -1.607 RESID 365 (A): HA 3.507 3.507 4.035 -0.528 RESID 365 (A): CA 52.305 52.305 54.610 -2.305 RESID 365 (A): CB 16.307 16.307 18.602 -2.295 RESID 365 (A): H 7.828 7.828 7.863 -0.035 RESID 366 (L): N 117.679 117.679 119.852 -2.173 RESID 366 (L): HA 3.515 3.515 4.019 -0.504 RESID 366 (L): CA 54.761 54.761 57.556 -2.795 RESID 366 (L): CB 39.200 39.200 41.784 -2.584 RESID 366 (L): H 7.688 7.688 7.570 0.118 RESID 367 (A): N 117.600 117.600 120.433 -2.833 RESID 367 (A): HA 3.534 3.534 3.914 -0.380 RESID 367 (A): CA 51.844 51.844 54.665 -2.821 RESID 367 (A): CB 15.450 15.450 18.021 -2.571 RESID 367 (A): H 7.969 7.969 7.889 0.080 RESID 368 (A): N 121.177 121.177 121.900 -0.723 RESID 368 (A): HA 3.716 3.716 4.035 -0.319 RESID 368 (A): CA 52.237 52.237 55.021 -2.784 RESID 368 (A): CB 14.735 14.735 18.217 -3.482 RESID 368 (A): H 7.736 7.736 7.523 0.213 RESID 369 (I): N 118.905 118.905 117.973 0.932 RESID 369 (I): HA 2.305 2.305 3.181 -0.876 RESID 369 (I): CA 61.408 61.408 65.147 -3.739 RESID 369 (I): CB 35.174 35.174 37.995 -2.821 RESID 369 (I): H 7.819 7.819 7.352 0.467 RESID 370 (L): N 115.991 115.991 117.579 -1.588 RESID 370 (L): HA 3.921 3.921 3.434 0.487 RESID 370 (L): CA 56.305 56.305 56.695 -0.390 RESID 370 (L): H 7.463 7.463 7.412 0.051 RESID 371 (N): N 121.551 121.551 115.756 5.795 RESID 371 (N): HA 4.151 4.151 4.594 -0.443 RESID 371 (N): CA 55.000 55.000 55.045 -0.045 RESID 371 (N): H 8.662 8.662 8.534 0.128 RESID 372 (D): N 122.300 122.300 118.405 3.895 RESID 372 (D): HA 4.279 4.279 4.687 -0.408 RESID 372 (D): CA 54.200 54.200 55.220 -1.020 RESID 372 (D): CB 37.511 37.511 41.925 -4.414 RESID 372 (D): H 8.388 8.388 7.533 0.855 RESID 373 (L): N 115.880 115.880 119.845 -3.965 RESID 373 (L): HA 3.859 3.859 4.026 -0.167 RESID 373 (L): CA 53.800 53.800 56.145 -2.345 RESID 373 (L): CB 38.730 38.730 42.164 -3.434 RESID 373 (L): H 7.095 7.095 7.209 -0.114 RESID 374 (F): N 115.377 115.377 115.028 0.349 RESID 374 (F): HA 4.155 4.155 4.609 -0.454 RESID 374 (F): CA 54.750 54.750 56.161 -1.411 RESID 374 (F): H 8.142 8.142 7.107 1.035 RESID 375 (G): N 111.480 111.480 107.863 3.617 RESID 375 (G): CA 41.382 41.382 45.733 -4.351 RESID 375 (G): H 8.154 8.154 8.256 -0.102 RESID 376 (G): N 99.757 99.757 109.008 -9.251 RESID 376 (G): CA 44.360 44.360 44.324 0.036 RESID 376 (G): H 7.762 7.762 7.831 -0.069 RESID 377 (V): N 120.698 120.698 119.498 1.200 RESID 377 (V): HA 3.596 3.596 4.500 -0.904 RESID 377 (V): CA 62.152 62.152 61.824 0.328 RESID 377 (V): CB 29.000 29.000 35.674 -6.674 RESID 377 (V): H 8.092 8.092 7.458 0.634 RESID 378 (V): N 120.667 120.667 125.288 -4.621 RESID 378 (V): HA 4.344 4.344 4.486 -0.142 RESID 378 (V): CA 58.652 58.652 61.928 -3.276 RESID 378 (V): CB 30.509 30.509 34.742 -4.233 RESID 378 (V): H 8.678 8.678 8.554 0.124 RESID 379 (Y): N 123.434 123.434 119.227 4.207 RESID 379 (Y): HA 5.514 5.514 5.285 0.229 RESID 379 (Y): CA 53.800 53.800 56.680 -2.880 RESID 379 (Y): CB 40.805 40.805 42.121 -1.316 RESID 379 (Y): H 7.306 7.306 7.959 -0.653 RESID 380 (A): N 128.804 128.804 124.802 4.002 RESID 380 (A): HA 4.768 4.768 4.463 0.305 RESID 380 (A): CA 48.025 48.025 50.771 -2.746 RESID 380 (A): CB 21.650 21.650 22.398 -0.748 RESID 380 (A): H 8.063 8.063 8.117 -0.054 RESID 381 (G): N 107.523 107.523 108.068 -0.545 RESID 381 (G): CA 41.262 41.262 45.032 -3.770 RESID 381 (G): H 8.706 8.706 8.230 0.476 RESID 382 (I): HA 4.034 4.034 4.269 -0.235 RESID 382 (I): CA 55.952 55.952 60.495 -4.543 RESID 382 (I): CB 35.752 35.752 40.061 -4.309 RESID 383 (D): N 128.890 128.890 124.342 4.548 RESID 383 (D): HA 4.123 4.123 4.916 -0.793 RESID 383 (D): CA 55.300 55.300 53.731 1.569 RESID 383 (D): CB 37.305 37.305 43.201 -5.896 RESID 383 (D): H 8.729 8.729 8.540 0.189 RESID 384 (T): N 112.389 112.389 113.550 -1.161 RESID 384 (T): HA 4.715 4.715 4.510 0.205 RESID 384 (T): CA 56.409 56.409 60.341 -3.932 RESID 384 (T): CB 70.248 70.248 70.796 -0.548 RESID 384 (T): H 8.346 8.346 7.946 0.400 RESID 385 (D): N 121.391 121.391 118.657 2.734 RESID 385 (D): CB 38.550 38.550 43.841 -5.291 RESID 385 (D): H 8.505 8.505 8.015 0.490 RESID 386 (K): CB 28.178 28.178 30.896 -2.718 RESID 387 (H): N 119.636 119.636 119.270 0.366 RESID 387 (H): HA 4.010 4.010 4.116 -0.106 RESID 387 (H): CA 53.600 53.600 56.938 -3.338 RESID 387 (H): H 8.032 8.032 8.102 -0.070 RESID 388 (K): N 119.631 119.631 117.648 1.983 RESID 388 (K): CB 26.532 26.532 32.246 -5.714 RESID 388 (K): H 8.722 8.722 7.805 0.917 RESID 389 (Y): N 122.155 122.155 113.577 8.578 RESID 389 (Y): CB 39.577 39.577 34.713 4.864 RESID 389 (Y): H 8.009 8.009 8.030 -0.021 RESID 390 (P): CB 30.051 30.051 32.577 -2.526 RESID 391 (I): N 113.592 113.592 118.457 -4.865 RESID 391 (I): HA 4.144 4.144 3.888 0.256 RESID 391 (I): CA 60.021 60.021 62.276 -2.255 RESID 391 (I): H 7.308 7.308 8.818 -1.510 RESID 392 (G): N 110.863 110.863 103.561 7.302 RESID 392 (G): CA 43.165 43.165 44.879 -1.714 RESID 392 (G): H 8.098 8.098 8.739 -0.641 RESID 393 (S): N 111.682 111.682 114.815 -3.133 RESID 393 (S): HA 5.218 5.218 5.307 -0.089 RESID 393 (S): CA 53.762 53.762 56.588 -2.826 RESID 393 (S): CB 64.965 64.965 65.782 -0.817 RESID 393 (S): H 7.053 7.053 7.701 -0.648 RESID 394 (G): N 110.075 110.075 109.548 0.527 RESID 394 (G): CA 42.752 42.752 45.170 -2.418 RESID 394 (G): H 8.951 8.951 7.851 1.100 RESID 395 (R): N 120.028 120.028 116.805 3.223 RESID 395 (R): HA 5.496 5.496 5.615 -0.119 RESID 395 (R): CA 51.392 51.392 54.887 -3.495 RESID 395 (R): CB 31.181 31.181 34.773 -3.592 RESID 395 (R): H 9.049 9.049 9.081 -0.032 RESID 396 (V): N 119.901 119.901 118.453 1.448 RESID 396 (V): HA 5.513 5.513 4.390 1.123 RESID 396 (V): CA 58.482 58.482 60.696 -2.214 RESID 396 (V): CB 32.700 32.700 36.314 -3.614 RESID 396 (V): H 8.331 8.331 7.961 0.370 RESID 397 (T): N 124.626 124.626 124.776 -0.150 RESID 397 (T): CB 67.965 67.965 69.959 -1.994 RESID 397 (T): H 8.740 8.740 8.448 0.292 RESID 398 (F): N 126.000 126.000 125.534 0.466 RESID 398 (F): HA 5.518 5.518 4.801 0.717 RESID 398 (F): CA 53.898 53.898 56.735 -2.837 RESID 398 (F): CB 40.472 40.472 39.587 0.885 RESID 398 (F): H 8.710 8.710 8.024 0.686 RESID 399 (N): N 116.947 116.947 115.087 1.860 RESID 399 (N): CB 35.503 35.503 38.345 -2.842 RESID 399 (N): H 9.754 9.754 8.938 0.816 RESID 400 (N): N 112.569 112.569 113.791 -1.222 RESID 400 (N): HA 4.885 4.885 4.910 -0.025 RESID 400 (N): CA 49.692 49.692 52.628 -2.936 RESID 400 (N): H 7.368 7.368 7.795 -0.427 RESID 401 (Q): N 123.400 123.400 117.610 5.790 RESID 401 (Q): H 9.082 9.082 8.715 0.367 RESID 402 (R): N 121.621 121.621 120.862 0.759 RESID 402 (R): HA 3.858 3.858 4.009 -0.151 RESID 402 (R): CA 57.262 57.262 58.733 -1.471 RESID 402 (R): CB 26.200 26.200 29.841 -3.641 RESID 402 (R): H 8.166 8.166 8.401 -0.235 RESID 403 (S): N 118.874 118.874 114.009 4.865 RESID 403 (S): HA 3.747 3.747 3.832 -0.085 RESID 403 (S): CA 59.848 59.848 60.206 -0.358 RESID 403 (S): H 8.757 8.757 8.033 0.724 RESID 404 (Y): N 118.993 118.993 124.322 -5.329 RESID 404 (Y): HA 3.000 3.000 4.280 -1.280 RESID 404 (Y): CA 57.800 57.800 60.223 -2.423 RESID 404 (Y): H 6.176 6.176 7.565 -1.389 RESID 405 (L): N 118.789 118.789 117.095 1.694 RESID 405 (L): HA 3.465 3.465 4.000 -0.535 RESID 405 (L): CA 54.157 54.157 57.118 -2.961 RESID 405 (L): CB 38.543 38.543 40.475 -1.932 RESID 405 (L): H 8.307 8.307 7.511 0.796 RESID 406 (K): N 121.409 121.409 120.318 1.091 RESID 406 (K): HA 3.671 3.671 3.979 -0.308 RESID 406 (K): CA 56.362 56.362 57.797 -1.435 RESID 406 (K): CB 29.700 29.700 31.802 -2.102 RESID 406 (K): H 7.951 7.951 7.373 0.578 RESID 407 (A): N 124.066 124.066 120.561 3.505 RESID 407 (A): HA 2.378 2.378 3.847 -1.469 RESID 407 (A): CA 51.505 51.505 54.555 -3.050 RESID 407 (A): CB 15.504 15.504 17.826 -2.322 RESID 407 (A): H 6.959 6.959 7.102 -0.143 RESID 408 (V): N 114.077 114.077 115.299 -1.222 RESID 408 (V): HA 3.093 3.093 3.906 -0.813 RESID 408 (V): CA 62.520 62.520 64.713 -2.193 RESID 408 (V): CB 28.750 28.750 31.640 -2.890 RESID 408 (V): H 7.469 7.469 7.490 -0.021 RESID 409 (S): N 114.801 114.801 115.805 -1.004 RESID 409 (S): HA 4.015 4.015 4.247 -0.232 RESID 409 (S): CA 57.888 57.888 59.540 -1.652 RESID 409 (S): CB 60.140 60.140 63.355 -3.215 RESID 409 (S): H 7.740 7.740 7.725 0.015 RESID 410 (A): N 124.466 124.466 123.695 0.771 RESID 410 (A): HA 4.075 4.075 4.205 -0.130 RESID 410 (A): CA 51.996 51.996 53.416 -1.420 RESID 410 (A): CB 16.000 16.000 19.364 -3.364 RESID 410 (A): H 7.468 7.468 7.658 -0.190 RESID 411 (A): N 114.674 114.674 118.761 -4.087 RESID 411 (A): HA 3.936 3.936 3.956 -0.020 RESID 411 (A): CA 54.552 54.552 54.193 0.359 RESID 411 (A): CB 15.857 15.857 18.291 -2.434 RESID 411 (A): H 7.193 7.193 8.389 -1.196 RESID 412 (F): N 119.450 119.450 116.121 3.329 RESID 412 (F): HA 5.405 5.405 5.444 -0.039 RESID 412 (F): CA 53.754 53.754 57.642 -3.888 RESID 412 (F): CB 40.405 40.405 43.799 -3.394 RESID 412 (F): H 9.011 9.011 7.742 1.269 RESID 413 (V): N 117.908 117.908 116.802 1.106 RESID 413 (V): CB 33.273 33.273 35.602 -2.329 RESID 413 (V): H 8.389 8.389 8.477 -0.088 RESID 414 (E): N 128.444 128.444 122.125 6.319 RESID 414 (E): HA 5.231 5.231 5.174 0.057 RESID 414 (E): CA 52.975 52.975 54.495 -1.520 RESID 414 (E): CB 28.698 28.698 31.698 -2.999 RESID 414 (E): H 9.022 9.022 8.505 0.517 RESID 415 (I): N 129.990 129.990 125.434 4.556 RESID 415 (I): CB 36.922 36.922 37.010 -0.087 RESID 415 (I): H 9.098 9.098 9.186 -0.088 RESID 416 (K): N 128.953 128.953 128.156 0.797 RESID 416 (K): HA 4.925 4.925 4.538 0.387 RESID 416 (K): CA 52.800 52.800 54.411 -1.611 RESID 416 (K): CB 31.000 31.000 32.971 -1.970 RESID 416 (K): H 9.154 9.154 8.884 0.270 RESID 417 (T): N 114.926 114.926 115.546 -0.620 RESID 417 (T): HA 4.864 4.864 4.279 0.586 RESID 417 (T): CA 55.919 55.919 63.285 -7.365 RESID 417 (T): CB 69.375 69.375 69.504 -0.129 RESID 417 (T): H 8.095 8.095 7.464 0.631 RESID 418 (T): N 112.719 112.719 114.633 -1.914 RESID 418 (T): HA 3.835 3.835 4.083 -0.248 RESID 418 (T): CA 61.900 61.900 64.525 -2.625 RESID 418 (T): CB 65.720 65.720 68.765 -3.045 RESID 418 (T): H 8.451 8.451 8.743 -0.292 RESID 419 (K): N 117.185 117.185 117.254 -0.069 RESID 419 (K): HA 4.314 4.314 4.467 -0.153 RESID 419 (K): CA 53.000 53.000 55.984 -2.984 RESID 419 (K): CB 31.400 31.400 33.379 -1.979 RESID 419 (K): H 7.401 7.401 7.746 -0.345 RESID 420 (F): N 114.770 114.770 121.571 -6.801 RESID 420 (F): HA 4.816 4.816 4.755 0.061 RESID 420 (F): CA 54.297 54.297 57.977 -3.680 RESID 420 (F): CB 37.500 37.500 42.198 -4.698 RESID 420 (F): H 6.878 6.878 7.595 -0.717 RESID 421 (T): N 116.972 116.972 119.802 -2.830 RESID 421 (T): HA 5.462 5.462 5.133 0.329 RESID 421 (T): CA 57.964 57.964 60.755 -2.791 RESID 421 (T): CB 68.120 68.120 70.463 -2.344 RESID 421 (T): H 8.395 8.395 7.808 0.587 RESID 422 (K): N 127.047 127.047 124.889 2.158 RESID 422 (K): CB 34.363 34.363 35.938 -1.575 RESID 422 (K): H 9.248 9.248 8.271 0.977 RESID 423 (K): N 128.818 128.818 119.260 9.558 RESID 423 (K): HA 5.198 5.198 5.733 -0.535 RESID 423 (K): CA 52.759 52.759 54.750 -1.991 RESID 423 (K): CB 30.178 30.178 36.758 -6.580 RESID 423 (K): H 8.696 8.696 8.507 0.189 RESID 424 (V): N 121.380 121.380 112.606 8.774 RESID 424 (V): HA 5.047 5.047 4.641 0.406 RESID 424 (V): CA 56.500 56.500 59.697 -3.197 RESID 424 (V): CB 29.705 29.705 35.603 -5.898 RESID 424 (V): H 8.953 8.953 8.087 0.866 RESID 425 (Q): N 123.533 123.533 120.103 3.430 RESID 425 (Q): HA 4.790 4.790 4.467 0.323 RESID 425 (Q): CA 51.805 51.805 53.323 -1.518 RESID 425 (Q): CB 28.900 28.900 33.179 -4.279 RESID 425 (Q): H 7.855 7.855 8.242 -0.387 RESID 426 (I): N 125.572 125.572 123.661 1.911 RESID 426 (I): CB 36.957 36.957 40.654 -3.697 RESID 426 (I): H 8.423 8.423 7.971 0.452 RESID 427 (D): N 127.304 127.304 126.467 0.837 RESID 427 (D): HA 5.323 5.323 5.080 0.243 RESID 427 (D): CA 48.890 48.890 51.444 -2.554 RESID 427 (D): CB 41.791 41.791 44.701 -2.910 RESID 427 (D): H 8.972 8.972 8.878 0.094 N HA C CA CB H RESID 220 (W): 6.457 ----- ----- ----- -0.162 0.440 RESID 221 (S): 8.509 0.711 ----- -7.500 -1.003 -0.382 RESID 222 (G): 4.180 ----- ----- -2.649 ----- -2.218 RESID 223 (Q): 1.597 0.545 ----- -5.574 -0.926 1.340 RESID 224 (L): 5.187 -0.199 ----- -0.868 -5.588 1.490 RESID 225 (P): ----- -0.474 ----- -1.790 -0.227 ----- RESID 226 (P): ----- -0.128 ----- -3.553 -3.930 ----- RESID 227 (R): 3.254 -0.108 ----- -3.619 -3.234 0.786 RESID 228 (N): 10.691 ----- ----- ----- -0.678 -0.495 RESID 229 (Y): 5.592 ----- ----- ----- -1.915 0.087 RESID 230 (K): 4.317 ----- ----- ----- ----- -0.585 RESID 231 (N): ----- ----- ----- ----- -2.417 ----- RESID 232 (P): ----- -0.468 ----- -3.255 ----- ----- RESID 233 (I): -0.001 0.156 ----- -1.632 -6.070 -0.474 RESID 234 (Y): 6.855 -0.529 ----- -0.334 -2.864 1.127 RESID 235 (S): -5.110 ----- ----- ----- ----- -0.143 RESID 236 (C): 6.419 -0.417 ----- 0.812 -5.813 0.645 RESID 237 (K): 5.614 -0.091 ----- -3.838 ----- 0.839 RESID 238 (V): 3.962 0.537 ----- ----- -2.747 1.006 RESID 239 (F): 1.796 ----- ----- ----- ----- -1.678 RESID 240 (L): 5.823 -0.297 ----- -4.419 -4.918 -0.042 RESID 241 (G): -1.048 ----- ----- -4.272 ----- 0.940 RESID 242 (G): 8.123 ----- ----- -1.956 ----- 0.433 RESID 243 (V): -3.642 -0.172 ----- -1.991 -3.087 0.302 RESID 244 (P): ----- -0.631 ----- -4.034 ----- ----- RESID 245 (W): 4.771 -0.509 ----- -1.771 -4.400 0.726 RESID 246 (D): -4.808 0.236 ----- -7.115 -5.173 0.288 RESID 247 (I): 11.012 0.339 ----- -7.389 -0.376 -1.413 RESID 248 (T): -2.319 ----- ----- ----- ----- -0.554 RESID 249 (E): -4.624 -0.284 ----- -0.189 -2.732 0.037 RESID 250 (A): -0.038 -0.161 ----- -1.750 -3.293 0.061 RESID 251 (G): -1.385 ----- ----- -2.209 ----- 0.256 RESID 252 (L): 4.845 -0.082 ----- -1.258 -1.577 0.365 RESID 253 (V): 1.254 0.533 ----- -1.888 -2.564 1.173 RESID 254 (N): 0.147 -0.251 ----- -1.767 -2.424 0.705 RESID 255 (T): -0.699 -0.344 ----- -1.850 -2.992 0.150 RESID 256 (F): -0.095 ----- ----- ----- -1.648 0.739 RESID 257 (R): -0.326 0.357 ----- ----- -4.960 1.293 RESID 258 (V): -1.207 -0.146 ----- -4.077 -4.049 -0.545 RESID 259 (F): 4.602 -0.352 ----- ----- -3.530 0.309 RESID 260 (G): 1.054 ----- ----- -2.526 ----- -0.005 RESID 261 (S): -5.397 -0.663 ----- -0.787 -1.840 -0.663 RESID 262 (L): 2.509 ----- ----- ----- -3.845 0.589 RESID 263 (S): 1.074 -0.363 ----- -2.765 -2.883 -0.343 RESID 264 (V): -0.872 -0.345 ----- ----- -3.812 0.004 RESID 265 (E): 0.193 -0.570 ----- -3.388 -2.484 0.075 RESID 268 (G): 5.861 ----- ----- ----- ----- 0.845 RESID 269 (K): 4.488 0.024 ----- -0.685 ----- -0.175 RESID 270 (D): -6.487 -0.187 ----- -3.643 -4.708 -0.126 RESID 271 (G): 1.709 ----- ----- -2.401 ----- -0.857 RESID 272 (K): 5.405 -0.194 ----- -1.169 -2.603 0.848 RESID 273 (H): 0.757 0.723 ----- -4.725 -1.057 -0.252 RESID 274 (P): ----- ----- ----- ----- -2.101 ----- RESID 275 (R): 4.347 -0.070 ----- ----- -1.632 0.381 RESID 276 (C): -1.609 ----- ----- ----- -4.930 -0.478 RESID 277 (P): ----- -0.899 ----- -1.069 ----- ----- RESID 279 (K): 1.797 ----- ----- ----- -3.313 0.067 RESID 280 (G): 0.577 ----- ----- ----- ----- -0.746 RESID 281 (Y): -2.122 0.176 ----- -5.905 -3.392 -0.573 RESID 282 (V): -4.914 ----- ----- ----- -3.850 -0.449 RESID 283 (Y): -1.726 ----- ----- ----- -2.913 1.040 RESID 284 (L): -0.399 ----- ----- ----- -5.944 0.234 RESID 285 (V): 5.292 -0.411 ----- -1.314 -5.601 -0.159 RESID 286 (F): 10.271 ----- ----- ----- -1.613 0.173 RESID 287 (E): -0.967 -0.067 ----- -0.344 -2.390 -0.260 RESID 288 (L): -3.025 -0.098 ----- ----- -0.274 0.138 RESID 289 (E): 6.668 -0.889 ----- 0.383 -6.707 0.225 RESID 290 (K): -2.380 -0.299 ----- -3.392 -3.398 -0.291 RESID 291 (S): 3.044 -0.642 ----- -1.984 -3.220 -0.804 RESID 292 (V): -1.892 -1.161 ----- -1.603 -3.478 -1.233 RESID 293 (R): -1.088 -0.929 ----- -2.225 -3.187 -1.079 RESID 294 (S): -0.564 -0.335 ----- -2.064 -3.752 0.176 RESID 295 (L): 2.173 -1.554 ----- -3.341 -5.023 -1.049 RESID 296 (L): 0.829 -0.258 ----- -2.216 -4.957 0.514 RESID 297 (Q): 1.898 -0.246 ----- -2.352 -3.408 -0.119 RESID 298 (A): -0.458 0.280 ----- -3.370 -1.721 0.046 RESID 299 (C): 0.304 0.840 ----- ----- ----- -0.084 RESID 300 (S): 3.415 ----- ----- ----- -2.297 1.199 RESID 301 (H): -2.297 0.146 ----- -2.291 -4.747 -0.112 RESID 302 (D): 0.988 -0.089 ----- -3.505 -5.654 0.482 RESID 303 (P): ----- -0.303 ----- -2.158 -1.526 ----- RESID 304 (L): 5.033 -0.204 ----- -4.073 -3.073 0.457 RESID 305 (S): 3.753 ----- ----- ----- -2.870 -0.035 RESID 306 (P): ----- -0.260 ----- -2.865 -2.828 ----- RESID 307 (D): 1.462 -0.275 ----- -2.503 -3.630 -0.397 RESID 308 (G): 0.996 ----- ----- -1.126 ----- 0.095 RESID 309 (L): 3.068 0.279 ----- -3.791 -2.881 -0.253 RESID 310 (S): -2.162 -0.273 ----- -2.624 -4.579 -0.282 RESID 311 (E): 3.172 ----- ----- ----- -3.359 0.306 RESID 312 (Y): 3.625 0.234 ----- -2.813 -3.827 0.437 RESID 313 (Y): 2.274 -0.173 ----- -2.509 ----- -0.117 RESID 314 (F): 6.128 0.618 ----- -2.107 ----- 0.502 RESID 315 (K): 2.422 0.524 ----- -1.056 -2.101 -0.090 RESID 316 (M): 5.040 ----- ----- ----- 1.654 0.880 RESID 317 (S): 2.863 0.229 ----- -3.581 -1.522 0.633 RESID 318 (S): 0.722 ----- ----- ----- ----- -0.141 RESID 320 (R): -2.983 -0.034 ----- -3.725 -3.941 0.148 RESID 321 (M): 2.600 ----- ----- ----- -5.696 0.207 RESID 322 (R): 3.378 ----- ----- ----- ----- -0.308 RESID 323 (C): -1.680 -0.675 ----- -2.855 -6.115 -0.382 RESID 324 (K): 4.644 -0.144 ----- -4.126 -2.270 0.537 RESID 325 (E): 1.827 ----- ----- ----- -2.729 0.091 RESID 326 (V): 4.796 0.332 ----- ----- -4.553 0.593 RESID 327 (Q): 1.243 ----- ----- ----- -4.573 0.395 RESID 328 (V): 9.056 ----- ----- ----- -6.927 0.029 RESID 329 (I): 8.307 0.311 ----- ----- -5.006 1.333 RESID 330 (P): ----- 0.627 ----- -2.509 ----- ----- RESID 331 (W): -1.952 ----- ----- ----- -0.271 1.421 RESID 332 (V): 3.065 0.254 ----- -3.887 -3.607 -0.597 RESID 333 (L): -1.980 -0.228 ----- -2.028 -4.607 -0.491 RESID 334 (A): 2.354 -0.253 ----- -1.833 -2.699 -0.599 RESID 335 (D): -0.710 -0.026 ----- -2.909 ----- -0.510 RESID 336 (S): 1.230 ----- ----- ----- -4.063 0.064 RESID 337 (N): -0.177 0.321 ----- -3.017 0.270 -0.294 RESID 338 (F): 1.477 ----- ----- ----- -4.704 -0.143 RESID 339 (V): 7.950 -0.729 ----- -1.647 -4.568 0.341 RESID 340 (R): 0.411 -0.640 ----- -2.605 -3.136 -1.140 RESID 341 (S): -0.379 -0.049 ----- -4.436 -4.249 -0.046 RESID 342 (P): ----- -0.613 ----- -2.815 -3.114 ----- RESID 343 (S): -0.443 -0.320 ----- -3.258 -5.846 -0.083 RESID 344 (Q): ----- -0.887 ----- -0.922 ----- ----- RESID 345 (R): 3.534 -0.615 ----- -2.553 -3.503 -0.057 RESID 346 (L): 4.636 -0.238 ----- -3.751 -3.922 0.159 RESID 347 (D): 2.993 -1.037 ----- -2.685 -3.817 -0.821 RESID 348 (P): ----- -0.490 ----- -1.162 ----- ----- RESID 349 (S): 1.135 -0.407 ----- -0.961 ----- -0.533 RESID 350 (R): -2.797 -1.012 ----- -3.152 -2.709 -0.754 RESID 351 (T): 6.681 -0.452 ----- -0.823 -4.610 -0.474 RESID 352 (V): 3.654 0.970 ----- -4.339 -4.235 1.736 RESID 353 (F): 1.597 -0.287 ----- -2.780 -2.776 0.935 RESID 354 (V): 0.126 ----- ----- ----- -5.560 0.477 RESID 355 (G): 0.354 ----- ----- -4.295 ----- 0.688 RESID 356 (A): -1.598 -0.171 ----- -3.490 -3.496 -0.183 RESID 357 (L): -2.874 -0.932 ----- -1.433 -3.881 -0.152 RESID 359 (G): 7.206 ----- ----- -1.402 ----- -0.637 RESID 360 (M): 5.880 ----- ----- ----- -4.529 2.746 RESID 361 (L): -5.690 ----- ----- ----- -3.336 -0.479 RESID 362 (N): -2.349 ----- ----- ----- -3.849 -0.603 RESID 363 (A): 2.594 ----- ----- ----- -4.568 -0.667 RESID 364 (E): 0.121 -0.571 ----- -2.373 -4.435 0.020 RESID 365 (A): -1.607 -0.528 ----- -2.305 -2.295 -0.035 RESID 366 (L): -2.173 -0.504 ----- -2.795 -2.584 0.118 RESID 367 (A): -2.833 -0.380 ----- -2.821 -2.571 0.080 RESID 368 (A): -0.723 -0.319 ----- -2.784 -3.482 0.213 RESID 369 (I): 0.932 -0.876 ----- -3.739 -2.821 0.467 RESID 370 (L): -1.588 0.487 ----- -0.390 ----- 0.051 RESID 371 (N): 5.795 -0.443 ----- -0.045 ----- 0.128 RESID 372 (D): 3.895 -0.408 ----- -1.020 -4.414 0.855 RESID 373 (L): -3.965 -0.167 ----- -2.345 -3.434 -0.114 RESID 374 (F): 0.349 -0.454 ----- -1.411 ----- 1.035 RESID 375 (G): 3.617 ----- ----- -4.351 ----- -0.102 RESID 376 (G): -9.251 ----- ----- 0.036 ----- -0.069 RESID 377 (V): 1.200 -0.904 ----- 0.328 -6.674 0.634 RESID 378 (V): -4.621 -0.142 ----- -3.276 -4.233 0.124 RESID 379 (Y): 4.207 0.229 ----- -2.880 -1.316 -0.653 RESID 380 (A): 4.002 0.305 ----- -2.746 -0.748 -0.054 RESID 381 (G): -0.545 ----- ----- -3.770 ----- 0.476 RESID 382 (I): ----- -0.235 ----- -4.543 -4.309 ----- RESID 383 (D): 4.548 -0.793 ----- 1.569 -5.896 0.189 RESID 384 (T): -1.161 0.205 ----- -3.932 -0.548 0.400 RESID 385 (D): 2.734 ----- ----- ----- -5.291 0.490 RESID 386 (K): ----- ----- ----- ----- -2.718 ----- RESID 387 (H): 0.366 -0.106 ----- -3.338 ----- -0.070 RESID 388 (K): 1.983 ----- ----- ----- -5.714 0.917 RESID 389 (Y): 8.578 ----- ----- ----- 4.864 -0.021 RESID 390 (P): ----- ----- ----- ----- -2.526 ----- RESID 391 (I): -4.865 0.256 ----- -2.255 ----- -1.510 RESID 392 (G): 7.302 ----- ----- -1.714 ----- -0.641 RESID 393 (S): -3.133 -0.089 ----- -2.826 -0.817 -0.648 RESID 394 (G): 0.527 ----- ----- -2.418 ----- 1.100 RESID 395 (R): 3.223 -0.119 ----- -3.495 -3.592 -0.032 RESID 396 (V): 1.448 1.123 ----- -2.214 -3.614 0.370 RESID 397 (T): -0.150 ----- ----- ----- -1.994 0.292 RESID 398 (F): 0.466 0.717 ----- -2.837 0.885 0.686 RESID 399 (N): 1.860 ----- ----- ----- -2.842 0.816 RESID 400 (N): -1.222 -0.025 ----- -2.936 ----- -0.427 RESID 401 (Q): 5.790 ----- ----- ----- ----- 0.367 RESID 402 (R): 0.759 -0.151 ----- -1.471 -3.641 -0.235 RESID 403 (S): 4.865 -0.085 ----- -0.358 ----- 0.724 RESID 404 (Y): -5.329 -1.280 ----- -2.423 ----- -1.389 RESID 405 (L): 1.694 -0.535 ----- -2.961 -1.932 0.796 RESID 406 (K): 1.091 -0.308 ----- -1.435 -2.102 0.578 RESID 407 (A): 3.505 -1.469 ----- -3.050 -2.322 -0.143 RESID 408 (V): -1.222 -0.813 ----- -2.193 -2.890 -0.021 RESID 409 (S): -1.004 -0.232 ----- -1.652 -3.215 0.015 RESID 410 (A): 0.771 -0.130 ----- -1.420 -3.364 -0.190 RESID 411 (A): -4.087 -0.020 ----- 0.359 -2.434 -1.196 RESID 412 (F): 3.329 -0.039 ----- -3.888 -3.394 1.269 RESID 413 (V): 1.106 ----- ----- ----- -2.329 -0.088 RESID 414 (E): 6.319 0.057 ----- -1.520 -2.999 0.517 RESID 415 (I): 4.556 ----- ----- ----- -0.087 -0.088 RESID 416 (K): 0.797 0.387 ----- -1.611 -1.970 0.270 RESID 417 (T): -0.620 0.586 ----- -7.365 -0.129 0.631 RESID 418 (T): -1.914 -0.248 ----- -2.625 -3.045 -0.292 RESID 419 (K): -0.069 -0.153 ----- -2.984 -1.979 -0.345 RESID 420 (F): -6.801 0.061 ----- -3.680 -4.698 -0.717 RESID 421 (T): -2.830 0.329 ----- -2.791 -2.344 0.587 RESID 422 (K): 2.158 ----- ----- ----- -1.575 0.977 RESID 423 (K): 9.558 -0.535 ----- -1.991 -6.580 0.189 RESID 424 (V): 8.774 0.406 ----- -3.197 -5.898 0.866 RESID 425 (Q): 3.430 0.323 ----- -1.518 -4.279 -0.387 RESID 426 (I): 1.911 ----- ----- ----- -3.697 0.452 RESID 427 (D): 0.837 0.243 ----- -2.554 -2.910 0.094 DATA CS_STAT_INFO N RMS: 3.967 ppm Count: 188 Average Difference: -1.506 +/- 3.680 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 169 Average Difference: 0.181 +/- 0.478 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.952 ppm Count: 146 Average Difference: 2.545 +/- 1.501 ppm DATA CS_STAT_INFO CB RMS: 3.629 ppm Count: 160 Average Difference: 3.190 +/- 1.735 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 188 Average Difference: -0.090 +/- 0.667 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 116.843 2.021 RESID 219 (T): HA 5.281 5.281 4.486 0.795 RESID 219 (T): CA 58.257 58.257 62.748 -4.491 RESID 219 (T): CB 68.621 68.621 69.282 -0.661 RESID 219 (T): H 8.401 8.401 7.939 0.462 RESID 220 (W): N 127.537 127.537 123.830 3.707 RESID 220 (W): CB 30.305 30.305 30.606 -0.301 RESID 220 (W): H 9.110 9.110 8.914 0.196 RESID 221 (S): N 122.817 122.817 115.425 7.392 RESID 221 (S): HA 4.918 4.918 3.698 1.220 RESID 221 (S): CA 52.565 52.565 58.519 -5.954 RESID 221 (S): CB 61.639 61.639 62.248 -0.609 RESID 221 (S): H 7.608 7.608 8.410 -0.802 RESID 222 (G): N 110.307 110.307 106.534 3.773 RESID 222 (G): CA 42.022 42.022 44.586 -2.564 RESID 222 (G): H 5.867 5.867 5.971 -0.104 RESID 223 (Q): N 120.227 120.227 116.246 3.981 RESID 223 (Q): HA 4.436 4.436 3.751 0.685 RESID 223 (Q): CA 51.100 51.100 55.639 -4.539 RESID 223 (Q): CB 27.570 27.570 27.249 0.321 RESID 223 (Q): H 8.123 8.123 7.539 0.584 RESID 224 (L): N 125.745 125.745 119.229 6.516 RESID 224 (L): HA 4.467 4.467 4.279 0.188 RESID 224 (L): CA 50.060 50.060 53.770 -3.709 RESID 224 (L): CB 36.893 36.893 41.156 -4.263 RESID 224 (L): H 8.683 8.683 7.578 1.105 RESID 225 (P): HA 4.277 4.277 4.824 -0.547 RESID 225 (P): CA 59.348 59.348 60.024 -0.676 RESID 225 (P): CB 31.332 31.332 30.687 0.645 RESID 226 (P): HA 4.212 4.212 4.286 -0.074 RESID 226 (P): CA 59.552 59.552 63.188 -3.636 RESID 226 (P): CB 28.575 28.575 32.517 -3.942 RESID 227 (R): N 122.257 122.257 112.762 9.495 RESID 227 (R): HA 4.026 4.026 3.914 0.112 RESID 227 (R): CA 51.800 51.800 57.577 -5.777 RESID 227 (R): CB 27.425 27.425 27.677 -0.252 RESID 227 (R): H 8.242 8.242 8.683 -0.441 RESID 228 (N): N 122.350 122.350 116.373 5.977 RESID 228 (N): CB 36.230 36.230 38.157 -1.927 RESID 228 (N): H 8.118 8.118 8.079 0.039 RESID 229 (Y): N 121.595 121.595 116.664 4.931 RESID 229 (Y): CB 36.457 36.457 39.169 -2.712 RESID 229 (Y): H 7.980 7.980 7.199 0.781 RESID 230 (K): N 124.331 124.331 121.714 2.617 RESID 230 (K): H 8.493 8.493 8.786 -0.293 RESID 231 (N): CB 35.391 35.391 38.199 -2.808 RESID 232 (P): HA 3.959 3.959 4.390 -0.431 RESID 232 (P): CA 60.032 60.032 62.924 -2.892 RESID 233 (I): N 121.736 121.736 119.103 2.633 RESID 233 (I): HA 3.975 3.975 3.949 0.026 RESID 233 (I): CA 56.870 56.870 59.712 -2.842 RESID 233 (I): CB 36.395 36.395 41.354 -4.959 RESID 233 (I): H 7.109 7.109 7.805 -0.696 RESID 234 (Y): N 127.901 127.901 121.953 5.948 RESID 234 (Y): HA 5.062 5.062 5.257 -0.195 RESID 234 (Y): CA 55.705 55.705 55.989 -0.284 RESID 234 (Y): CB 37.805 37.805 40.576 -2.771 RESID 234 (Y): H 9.341 9.341 8.475 0.866 RESID 235 (S): N 111.601 111.601 115.801 -4.200 RESID 235 (S): H 8.721 8.721 8.795 -0.074 RESID 236 (C): N 124.914 124.914 119.021 5.893 RESID 236 (C): HA 4.154 4.154 4.754 -0.600 RESID 236 (C): CA 59.700 59.700 57.558 2.142 RESID 236 (C): CB 24.610 24.610 30.005 -5.395 RESID 236 (C): H 8.971 8.971 7.729 1.242 RESID 237 (K): N 122.800 122.800 121.952 0.848 RESID 237 (K): HA 4.304 4.304 4.171 0.133 RESID 237 (K): CA 51.609 51.609 57.653 -6.044 RESID 237 (K): H 8.362 8.362 8.419 -0.057 RESID 238 (V): N 121.559 121.559 121.459 0.100 RESID 238 (V): HA 5.234 5.234 4.412 0.822 RESID 238 (V): CB 33.107 33.107 35.036 -1.929 RESID 238 (V): H 8.880 8.880 7.557 1.323 RESID 239 (F): N 127.003 127.003 127.576 -0.573 RESID 239 (F): H 7.406 7.406 8.729 -1.323 RESID 240 (L): N 128.555 128.555 124.433 4.122 RESID 240 (L): HA 5.143 5.143 5.154 -0.011 RESID 240 (L): CA 49.556 49.556 53.301 -3.745 RESID 240 (L): CB 41.336 41.336 45.553 -4.216 RESID 240 (L): H 8.131 8.131 8.581 -0.450 RESID 241 (G): N 108.779 108.779 111.116 -2.337 RESID 241 (G): CA 41.260 41.260 45.280 -4.020 RESID 241 (G): H 9.078 9.078 8.116 0.962 RESID 242 (G): N 112.950 112.950 104.365 8.585 RESID 242 (G): CA 43.174 43.174 45.280 -2.106 RESID 242 (G): H 8.119 8.119 7.877 0.242 RESID 243 (V): N 114.959 114.959 117.168 -2.209 RESID 243 (V): HA 3.950 3.950 4.178 -0.228 RESID 243 (V): CA 56.800 56.800 58.007 -1.207 RESID 243 (V): CB 28.034 28.034 31.317 -3.283 RESID 243 (V): H 7.480 7.480 7.338 0.142 RESID 244 (P): HA 3.801 3.801 4.406 -0.605 RESID 244 (P): CA 60.448 60.448 63.941 -3.493 RESID 245 (W): N 122.449 122.449 116.590 5.859 RESID 245 (W): HA 4.232 4.232 4.834 -0.602 RESID 245 (W): CA 55.336 55.336 55.481 -0.145 RESID 245 (W): CB 25.386 25.386 29.230 -3.844 RESID 245 (W): H 7.847 7.847 6.758 1.089 RESID 246 (D): N 116.494 116.494 122.615 -6.121 RESID 246 (D): HA 4.313 4.313 4.632 -0.319 RESID 246 (D): CA 49.500 49.500 54.853 -5.353 RESID 246 (D): CB 35.471 35.471 41.971 -6.500 RESID 246 (D): H 7.953 7.953 6.977 0.976 RESID 247 (I): N 122.767 122.767 116.921 5.846 RESID 247 (I): HA 4.058 4.058 4.447 -0.389 RESID 247 (I): CA 56.600 56.600 61.096 -4.496 RESID 247 (I): CB 36.332 36.332 38.618 -2.286 RESID 247 (I): H 7.077 7.077 8.236 -1.159 RESID 248 (T): N 112.724 112.724 116.535 -3.811 RESID 248 (T): H 7.198 7.198 7.405 -0.207 RESID 249 (E): N 122.618 122.618 127.711 -5.093 RESID 249 (E): HA 3.882 3.882 3.706 0.176 RESID 249 (E): CA 58.000 58.000 58.428 -0.428 RESID 249 (E): CB 27.030 27.030 28.007 -0.977 RESID 249 (E): H 9.308 9.308 8.027 1.281 RESID 250 (A): N 120.000 120.000 122.014 -2.014 RESID 250 (A): HA 4.008 4.008 3.961 0.047 RESID 250 (A): CA 52.000 52.000 54.545 -2.545 RESID 250 (A): CB 15.057 15.057 17.860 -2.803 RESID 250 (A): H 8.484 8.484 8.034 0.450 RESID 251 (G): N 107.042 107.042 106.895 0.147 RESID 251 (G): CA 44.257 44.257 46.838 -2.581 RESID 251 (G): H 7.841 7.841 7.545 0.296 RESID 252 (L): N 124.962 124.962 119.832 5.130 RESID 252 (L): HA 3.997 3.997 3.991 0.006 RESID 252 (L): CA 55.660 55.660 56.541 -0.881 RESID 252 (L): CB 39.869 39.869 41.239 -1.370 RESID 252 (L): H 8.097 8.097 7.665 0.432 RESID 253 (V): N 121.233 121.233 120.975 0.258 RESID 253 (V): HA 3.403 3.403 3.412 -0.009 RESID 253 (V): CA 64.418 64.418 66.492 -2.074 RESID 253 (V): CB 28.637 28.637 31.641 -3.004 RESID 253 (V): H 8.739 8.739 7.957 0.782 RESID 254 (N): N 116.255 116.255 117.191 -0.936 RESID 254 (N): HA 4.215 4.215 4.523 -0.308 RESID 254 (N): CA 53.200 53.200 55.621 -2.421 RESID 254 (N): CB 35.334 35.334 37.630 -2.296 RESID 254 (N): H 8.414 8.414 8.236 0.178 RESID 255 (T): N 115.375 115.375 116.713 -1.338 RESID 255 (T): HA 3.776 3.776 4.078 -0.302 RESID 255 (T): CA 63.571 63.571 64.832 -1.261 RESID 255 (T): CB 66.152 66.152 69.136 -2.984 RESID 255 (T): H 7.546 7.546 7.494 0.052 RESID 256 (F): N 115.027 115.027 116.248 -1.221 RESID 256 (F): CB 37.505 37.505 39.368 -1.863 RESID 256 (F): H 7.652 7.652 7.181 0.471 RESID 257 (R): N 121.388 121.388 120.740 0.648 RESID 257 (R): HA 4.641 4.641 4.706 -0.065 RESID 257 (R): CB 25.500 25.500 31.517 -6.017 RESID 257 (R): H 8.636 8.636 7.676 0.960 RESID 258 (V): N 116.444 116.444 121.097 -4.653 RESID 258 (V): HA 3.741 3.741 3.965 -0.224 RESID 258 (V): CA 60.412 60.412 65.183 -4.771 RESID 258 (V): CB 27.681 27.681 31.982 -4.301 RESID 258 (V): H 6.779 6.779 7.929 -1.150 RESID 259 (F): N 119.712 119.712 116.391 3.321 RESID 259 (F): HA 4.460 4.460 5.034 -0.574 RESID 259 (F): CB 35.648 35.648 38.004 -2.356 RESID 259 (F): H 7.583 7.583 8.254 -0.671 RESID 260 (G): N 110.209 110.209 108.601 1.608 RESID 260 (G): CA 41.405 41.405 44.876 -3.471 RESID 260 (G): H 7.589 7.589 7.690 -0.101 RESID 261 (S): N 113.085 113.085 117.185 -4.100 RESID 261 (S): HA 4.257 4.257 4.559 -0.302 RESID 261 (S): CA 57.130 57.130 58.148 -1.018 RESID 261 (S): CB 60.391 60.391 62.654 -2.263 RESID 261 (S): H 8.002 8.002 8.506 -0.504 RESID 262 (L): N 124.036 124.036 118.806 5.230 RESID 262 (L): CB 41.152 41.152 44.299 -3.147 RESID 262 (L): H 8.232 8.232 7.249 0.983 RESID 263 (S): N 114.139 114.139 113.621 0.518 RESID 263 (S): HA 4.404 4.404 4.823 -0.419 RESID 263 (S): CA 54.057 54.057 57.136 -3.079 RESID 263 (S): CB 62.986 62.986 66.115 -3.128 RESID 263 (S): H 8.018 8.018 9.167 -1.149 RESID 264 (V): N 120.516 120.516 119.576 0.940 RESID 264 (V): HA 4.607 4.607 4.556 0.051 RESID 264 (V): CB 31.290 31.290 34.914 -3.624 RESID 264 (V): H 8.483 8.483 8.493 -0.010 RESID 265 (E): N 124.416 124.416 123.760 0.656 RESID 265 (E): HA 4.359 4.359 4.786 -0.427 RESID 265 (E): CA 51.600 51.600 55.160 -3.560 RESID 265 (E): CB 31.000 31.000 32.643 -1.643 RESID 265 (E): H 8.766 8.766 8.409 0.357 RESID 268 (G): N 111.903 111.903 109.368 2.535 RESID 268 (G): H 8.817 8.817 8.475 0.342 RESID 269 (K): N 125.582 125.582 120.632 4.950 RESID 269 (K): HA 3.926 3.926 4.615 -0.689 RESID 269 (K): CA 55.757 55.757 55.902 -0.145 RESID 269 (K): H 7.822 7.822 7.962 -0.140 RESID 270 (D): N 116.649 116.649 123.746 -7.097 RESID 270 (D): HA 4.444 4.444 4.893 -0.449 RESID 270 (D): CA 50.535 50.535 53.205 -2.670 RESID 270 (D): CB 37.500 37.500 43.114 -5.614 RESID 270 (D): H 8.057 8.057 8.566 -0.509 RESID 271 (G): N 109.457 109.457 108.574 0.883 RESID 271 (G): CA 43.301 43.301 44.623 -1.322 RESID 271 (G): H 7.676 7.676 8.384 -0.708 RESID 272 (K): N 125.251 125.251 119.805 5.446 RESID 272 (K): HA 3.957 3.957 4.230 -0.273 RESID 272 (K): CA 54.500 54.500 57.484 -2.984 RESID 272 (K): CB 30.225 30.225 32.325 -2.100 RESID 272 (K): H 8.541 8.541 8.608 -0.067 RESID 273 (H): N 117.100 117.100 115.306 1.794 RESID 273 (H): HA 5.104 5.104 4.713 0.391 RESID 273 (H): CA 50.422 50.422 52.301 -1.879 RESID 273 (H): CB 27.157 27.157 29.266 -2.109 RESID 273 (H): H 8.300 8.300 7.635 0.665 RESID 274 (P): CB 29.097 29.097 30.634 -1.537 RESID 275 (R): N 119.291 119.291 116.378 2.913 RESID 275 (R): HA 4.483 4.483 4.778 -0.295 RESID 275 (R): CB 28.772 28.772 30.124 -1.352 RESID 275 (R): H 8.462 8.462 7.703 0.759 RESID 276 (C): N 118.200 118.200 119.086 -0.886 RESID 276 (C): CB 26.419 26.419 28.223 -1.804 RESID 276 (C): H 7.761 7.761 8.220 -0.459 RESID 277 (P): HA 4.109 4.109 4.612 -0.503 RESID 277 (P): CA 60.725 60.725 62.406 -1.681 RESID 279 (K): N 118.721 118.721 116.803 1.918 RESID 279 (K): CB 30.831 30.831 32.983 -2.152 RESID 279 (K): H 7.631 7.631 7.380 0.251 RESID 280 (G): N 107.027 107.027 105.395 1.632 RESID 280 (G): H 7.666 7.666 8.274 -0.608 RESID 281 (Y): N 116.436 116.436 122.005 -5.569 RESID 281 (Y): HA 5.322 5.322 4.349 0.973 RESID 281 (Y): CA 52.118 52.118 58.440 -6.322 RESID 281 (Y): CB 38.957 38.957 38.197 0.760 RESID 281 (Y): H 6.933 6.933 7.630 -0.697 RESID 282 (V): N 113.158 113.158 119.227 -6.069 RESID 282 (V): CB 32.278 32.278 34.248 -1.970 RESID 282 (V): H 8.070 8.070 8.155 -0.085 RESID 283 (Y): N 117.748 117.748 115.298 2.450 RESID 283 (Y): CB 38.000 38.000 41.903 -3.903 RESID 283 (Y): H 8.730 8.730 7.420 1.310 RESID 284 (L): N 120.239 120.239 119.135 1.104 RESID 284 (L): CB 39.032 39.032 44.683 -5.651 RESID 284 (L): H 8.609 8.609 8.024 0.585 RESID 285 (V): N 122.272 122.272 114.288 7.984 RESID 285 (V): HA 3.995 3.995 4.027 -0.032 RESID 285 (V): CA 58.300 58.300 60.899 -2.599 RESID 285 (V): CB 28.109 28.109 33.924 -5.815 RESID 285 (V): H 8.476 8.476 8.468 0.008 RESID 286 (F): N 128.522 128.522 118.624 9.898 RESID 286 (F): CB 36.752 36.752 40.332 -3.580 RESID 286 (F): H 8.632 8.632 8.308 0.324 RESID 287 (E): N 120.283 120.283 120.233 0.050 RESID 287 (E): HA 3.922 3.922 4.263 -0.341 RESID 287 (E): CA 56.105 56.105 56.089 0.016 RESID 287 (E): CB 27.479 27.479 30.333 -2.854 RESID 287 (E): H 7.759 7.759 8.757 -0.998 RESID 288 (L): N 116.969 116.969 125.599 -8.630 RESID 288 (L): HA 4.698 4.698 4.155 0.543 RESID 288 (L): CB 42.332 42.332 41.357 0.975 RESID 288 (L): H 8.334 8.334 8.608 -0.274 RESID 289 (E): N 126.093 126.093 116.591 9.502 RESID 289 (E): HA 3.700 3.700 4.389 -0.689 RESID 289 (E): CA 57.392 57.392 57.409 -0.017 RESID 289 (E): CB 25.459 25.459 30.378 -4.920 RESID 289 (E): H 8.531 8.531 8.262 0.269 RESID 290 (K): N 117.668 117.668 120.943 -3.275 RESID 290 (K): HA 3.767 3.767 4.184 -0.417 RESID 290 (K): CA 55.988 55.988 58.722 -2.734 RESID 290 (K): CB 28.619 28.619 32.453 -3.834 RESID 290 (K): H 8.156 8.156 8.230 -0.074 RESID 291 (S): N 116.698 116.698 114.070 2.628 RESID 291 (S): HA 3.907 3.907 4.132 -0.225 RESID 291 (S): CA 58.720 58.720 60.843 -2.123 RESID 291 (S): CB 60.000 60.000 62.451 -2.451 RESID 291 (S): H 7.469 7.469 8.045 -0.576 RESID 292 (V): N 121.069 121.069 121.166 -0.097 RESID 292 (V): HA 2.578 2.578 3.252 -0.674 RESID 292 (V): CA 63.360 63.360 65.757 -2.397 RESID 292 (V): CB 28.330 28.330 30.898 -2.568 RESID 292 (V): H 6.979 6.979 7.424 -0.445 RESID 293 (R): N 117.043 117.043 117.767 -0.724 RESID 293 (R): HA 3.327 3.327 3.948 -0.621 RESID 293 (R): CA 57.064 57.064 59.096 -2.032 RESID 293 (R): CB 26.557 26.557 29.556 -2.999 RESID 293 (R): H 6.697 6.697 7.508 -0.811 RESID 294 (S): N 115.787 115.787 115.550 0.237 RESID 294 (S): HA 4.024 4.024 4.164 -0.140 RESID 294 (S): CA 58.715 58.715 60.918 -2.203 RESID 294 (S): CB 59.891 59.891 63.065 -3.174 RESID 294 (S): H 7.754 7.754 7.560 0.194 RESID 295 (L): N 125.452 125.452 121.038 4.414 RESID 295 (L): HA 2.587 2.587 3.890 -1.303 RESID 295 (L): CA 54.505 54.505 57.912 -3.407 RESID 295 (L): CB 37.195 37.195 41.966 -4.771 RESID 295 (L): H 7.498 7.498 7.543 -0.045 RESID 296 (L): N 117.897 117.897 111.463 6.434 RESID 296 (L): HA 3.615 3.615 4.301 -0.686 RESID 296 (L): CA 55.000 55.000 55.839 -0.839 RESID 296 (L): CB 36.579 36.579 40.703 -4.124 RESID 296 (L): H 7.912 7.912 7.372 0.540 RESID 297 (Q): N 117.700 117.700 116.139 1.561 RESID 297 (Q): HA 4.035 4.035 4.403 -0.368 RESID 297 (Q): CA 55.067 55.067 56.157 -1.090 RESID 297 (Q): CB 25.551 25.551 29.522 -3.971 RESID 297 (Q): H 7.425 7.425 7.672 -0.247 RESID 298 (A): N 121.364 121.364 121.700 -0.336 RESID 298 (A): HA 4.517 4.517 4.355 0.162 RESID 298 (A): CA 49.605 49.605 53.483 -3.878 RESID 298 (A): CB 17.166 17.166 19.796 -2.630 RESID 298 (A): H 7.457 7.457 7.677 -0.220 RESID 299 (C): N 117.683 117.683 116.771 0.912 RESID 299 (C): HA 4.891 4.891 4.859 0.032 RESID 299 (C): H 7.300 7.300 7.518 -0.218 RESID 300 (S): N 118.007 118.007 114.270 3.737 RESID 300 (S): CB 61.478 61.478 64.271 -2.793 RESID 300 (S): H 9.383 9.383 8.834 0.549 RESID 301 (H): N 120.843 120.843 121.044 -0.201 RESID 301 (H): HA 4.989 4.989 5.240 -0.251 RESID 301 (H): CA 52.766 52.766 55.839 -3.073 RESID 301 (H): CB 28.152 28.152 33.188 -5.036 RESID 301 (H): H 8.381 8.381 8.755 -0.374 RESID 302 (D): N 125.287 125.287 122.218 3.069 RESID 302 (D): HA 4.817 4.817 4.752 0.065 RESID 302 (D): CA 48.413 48.413 51.972 -3.559 RESID 302 (D): CB 38.405 38.405 43.833 -5.428 RESID 302 (D): H 8.505 8.505 7.893 0.612 RESID 303 (P): HA 4.278 4.278 4.624 -0.346 RESID 303 (P): CA 60.652 60.652 62.497 -1.845 RESID 303 (P): CB 29.066 29.066 30.796 -1.730 RESID 304 (L): N 120.962 120.962 115.328 5.634 RESID 304 (L): HA 4.224 4.224 4.288 -0.064 RESID 304 (L): CA 51.800 51.800 56.115 -4.315 RESID 304 (L): CB 38.729 38.729 41.590 -2.861 RESID 304 (L): H 8.142 8.142 7.475 0.667 RESID 305 (S): N 117.041 117.041 113.070 3.971 RESID 305 (S): CB 60.600 60.600 63.430 -2.830 RESID 305 (S): H 7.552 7.552 7.890 -0.338 RESID 306 (P): HA 4.289 4.289 4.607 -0.318 RESID 306 (P): CA 61.348 61.348 63.368 -2.020 RESID 306 (P): CB 28.936 28.936 31.489 -2.553 RESID 307 (D): N 117.212 117.212 117.431 -0.219 RESID 307 (D): HA 4.448 4.448 4.499 -0.051 RESID 307 (D): CA 51.351 51.351 55.158 -3.807 RESID 307 (D): CB 38.105 38.105 40.773 -2.668 RESID 307 (D): H 7.952 7.952 8.322 -0.370 RESID 308 (G): N 108.572 108.572 105.964 2.608 RESID 308 (G): CA 43.120 43.120 45.008 -1.888 RESID 308 (G): H 7.953 7.953 7.519 0.434 RESID 309 (L): N 121.447 121.447 119.900 1.547 RESID 309 (L): HA 4.311 4.311 4.899 -0.588 RESID 309 (L): CA 51.650 51.650 53.632 -1.982 RESID 309 (L): CB 39.532 39.532 45.425 -5.893 RESID 309 (L): H 7.780 7.780 7.821 -0.041 RESID 310 (S): N 116.971 116.971 116.476 0.495 RESID 310 (S): HA 4.406 4.406 4.788 -0.382 RESID 310 (S): CA 55.048 55.048 57.516 -2.468 RESID 310 (S): CB 61.180 61.180 66.167 -4.987 RESID 310 (S): H 8.039 8.039 8.292 -0.253 RESID 311 (E): N 122.896 122.896 121.754 1.142 RESID 311 (E): CB 29.305 29.305 34.271 -4.966 RESID 311 (E): H 8.209 8.209 8.080 0.129 RESID 312 (Y): N 122.736 122.736 118.952 3.784 RESID 312 (Y): HA 5.114 5.114 4.962 0.152 RESID 312 (Y): CA 54.166 54.166 56.705 -2.539 RESID 312 (Y): CB 37.905 37.905 41.244 -3.339 RESID 312 (Y): H 8.540 8.540 8.353 0.187 RESID 313 (Y): N 118.915 118.915 116.843 2.072 RESID 313 (Y): HA 5.110 5.110 5.826 -0.716 RESID 313 (Y): CA 54.492 54.492 56.656 -2.164 RESID 313 (Y): H 8.616 8.616 9.065 -0.449 RESID 314 (F): N 125.367 125.367 119.838 5.529 RESID 314 (F): HA 5.546 5.546 4.997 0.549 RESID 314 (F): CA 54.083 54.083 56.413 -2.330 RESID 314 (F): H 9.480 9.480 9.094 0.386 RESID 315 (K): N 127.412 127.412 123.417 3.995 RESID 315 (K): HA 4.969 4.969 4.483 0.486 RESID 315 (K): CA 53.717 53.717 54.636 -0.919 RESID 315 (K): CB 30.210 30.210 32.287 -2.077 RESID 315 (K): H 7.404 7.404 7.667 -0.263 RESID 316 (M): N 122.537 122.537 116.033 6.504 RESID 316 (M): CB 33.595 33.595 31.387 2.208 RESID 316 (M): H 8.668 8.668 7.679 0.989 RESID 317 (S): N 115.991 115.991 115.942 0.049 RESID 317 (S): HA 4.811 4.811 4.503 0.308 RESID 317 (S): CA 54.400 54.400 58.408 -4.008 RESID 317 (S): CB 62.700 62.700 63.782 -1.083 RESID 317 (S): H 8.261 8.261 7.930 0.331 RESID 318 (S): N 119.351 119.351 119.437 -0.086 RESID 318 (S): H 8.712 8.712 8.628 0.084 RESID 320 (R): N 116.241 116.241 114.150 2.091 RESID 320 (R): HA 4.173 4.173 4.471 -0.298 RESID 320 (R): CA 53.343 53.343 56.206 -2.863 RESID 320 (R): CB 26.678 26.678 31.169 -4.491 RESID 320 (R): H 8.467 8.467 8.127 0.340 RESID 321 (M): N 119.464 119.464 117.400 2.064 RESID 321 (M): CB 30.305 30.305 33.667 -3.362 RESID 321 (M): H 7.657 7.657 7.819 -0.162 RESID 322 (R): N 123.100 123.100 115.887 7.213 RESID 322 (R): H 8.239 8.239 8.582 -0.343 RESID 323 (C): N 119.900 119.900 116.542 3.358 RESID 323 (C): HA 4.062 4.062 4.560 -0.498 RESID 323 (C): CA 55.848 55.848 57.704 -1.856 RESID 323 (C): CB 24.344 24.344 30.272 -5.928 RESID 323 (C): H 8.335 8.335 7.786 0.549 RESID 324 (K): N 126.400 126.400 121.551 4.849 RESID 324 (K): HA 4.339 4.339 4.230 0.109 RESID 324 (K): CA 51.770 51.770 57.234 -5.464 RESID 324 (K): CB 31.952 31.952 33.286 -1.334 RESID 324 (K): H 8.687 8.687 8.493 0.194 RESID 325 (E): N 126.339 126.339 122.962 3.377 RESID 325 (E): CB 27.457 27.457 31.326 -3.869 RESID 325 (E): H 8.612 8.612 8.349 0.263 RESID 326 (V): N 124.540 124.540 120.560 3.980 RESID 326 (V): HA 4.598 4.598 4.408 0.190 RESID 326 (V): CB 31.062 31.062 35.959 -4.897 RESID 326 (V): H 9.125 9.125 9.014 0.111 RESID 327 (Q): N 126.554 126.554 126.954 -0.400 RESID 327 (Q): CB 26.648 26.648 30.170 -3.522 RESID 327 (Q): H 8.843 8.843 8.408 0.435 RESID 328 (V): N 128.378 128.378 119.861 8.517 RESID 328 (V): CB 28.740 28.740 36.035 -7.295 RESID 328 (V): H 8.404 8.404 8.601 -0.197 RESID 329 (I): N 127.033 127.033 118.843 8.190 RESID 329 (I): HA 5.034 5.034 4.903 0.131 RESID 329 (I): CB 35.900 35.900 40.944 -5.044 RESID 329 (I): H 9.475 9.475 8.365 1.110 RESID 330 (P): HA 5.209 5.209 4.607 0.602 RESID 330 (P): CA 59.600 59.600 62.053 -2.453 RESID 331 (W): N 120.805 120.805 121.879 -1.074 RESID 331 (W): CB 29.589 29.589 29.967 -0.378 RESID 331 (W): H 10.250 10.250 8.081 2.169 RESID 332 (V): N 130.500 130.500 127.958 2.542 RESID 332 (V): HA 4.886 4.886 4.538 0.348 RESID 332 (V): CA 57.871 57.871 61.409 -3.538 RESID 332 (V): CB 28.900 28.900 32.517 -3.617 RESID 332 (V): H 7.842 7.842 8.099 -0.257 RESID 333 (L): N 125.955 125.955 129.082 -3.127 RESID 333 (L): HA 4.080 4.080 4.207 -0.127 RESID 333 (L): CA 55.500 55.500 57.629 -2.129 RESID 333 (L): CB 37.573 37.573 42.098 -4.525 RESID 333 (L): H 8.452 8.452 8.935 -0.483 RESID 334 (A): N 120.741 120.741 118.295 2.446 RESID 334 (A): HA 4.096 4.096 4.105 -0.009 RESID 334 (A): CA 51.210 51.210 53.504 -2.294 RESID 334 (A): CB 15.908 15.908 18.193 -2.285 RESID 334 (A): H 7.952 7.952 8.169 -0.217 RESID 335 (D): N 116.263 116.263 118.254 -1.991 RESID 335 (D): HA 4.921 4.921 4.617 0.304 RESID 335 (D): CA 52.320 52.320 56.299 -3.979 RESID 335 (D): H 7.677 7.677 7.917 -0.240 RESID 336 (S): N 113.949 113.949 113.032 0.917 RESID 336 (S): CB 61.415 61.415 64.043 -2.627 RESID 336 (S): H 7.891 7.891 7.792 0.099 RESID 337 (N): N 117.100 117.100 115.826 1.274 RESID 337 (N): HA 5.250 5.250 4.778 0.472 RESID 337 (N): CA 50.433 50.433 53.407 -2.974 RESID 337 (N): CB 41.491 41.491 40.960 0.531 RESID 337 (N): H 7.434 7.434 7.690 -0.256 RESID 338 (F): N 121.800 121.800 120.176 1.624 RESID 338 (F): CB 38.609 38.609 41.623 -3.014 RESID 338 (F): H 8.619 8.619 8.459 0.160 RESID 339 (V): N 127.256 127.256 126.045 1.211 RESID 339 (V): HA 4.056 4.056 3.794 0.262 RESID 339 (V): CA 57.700 57.700 60.788 -3.088 RESID 339 (V): CB 30.120 30.120 33.153 -3.033 RESID 339 (V): H 7.764 7.764 8.148 -0.384 RESID 340 (R): N 126.521 126.521 127.995 -1.474 RESID 340 (R): HA 3.806 3.806 4.102 -0.296 RESID 340 (R): CA 54.556 54.556 55.933 -1.377 RESID 340 (R): CB 28.252 28.252 31.156 -2.904 RESID 340 (R): H 7.732 7.732 8.248 -0.516 RESID 341 (S): N 112.448 112.448 114.328 -1.880 RESID 341 (S): HA 4.809 4.809 4.875 -0.066 RESID 341 (S): CA 51.743 51.743 55.499 -3.756 RESID 341 (S): CB 61.450 61.450 64.671 -3.221 RESID 341 (S): H 7.501 7.501 7.475 0.026 RESID 342 (P): HA 4.146 4.146 4.493 -0.347 RESID 342 (P): CA 60.820 60.820 63.508 -2.688 RESID 342 (P): CB 29.078 29.078 31.849 -2.772 RESID 343 (S): N 113.854 113.854 113.664 0.190 RESID 343 (S): HA 4.182 4.182 4.673 -0.491 RESID 343 (S): CA 55.912 55.912 58.493 -2.581 RESID 343 (S): CB 57.500 57.500 63.378 -5.878 RESID 343 (S): H 8.012 8.012 8.253 -0.241 RESID 344 (Q): HA 3.729 3.729 4.563 -0.834 RESID 344 (Q): CA 54.023 54.023 55.612 -1.589 RESID 345 (R): N 122.400 122.400 119.999 2.401 RESID 345 (R): HA 4.128 4.128 4.533 -0.405 RESID 345 (R): CA 52.652 52.652 55.119 -2.467 RESID 345 (R): CB 28.152 28.152 31.067 -2.915 RESID 345 (R): H 8.146 8.146 8.428 -0.282 RESID 346 (L): N 126.187 126.187 122.389 3.798 RESID 346 (L): HA 4.087 4.087 4.080 0.007 RESID 346 (L): CA 50.752 50.752 56.376 -5.624 RESID 346 (L): CB 37.727 37.727 42.153 -4.426 RESID 346 (L): H 8.394 8.394 8.256 0.138 RESID 347 (D): N 125.035 125.035 120.693 4.342 RESID 347 (D): HA 3.891 3.891 4.971 -1.080 RESID 347 (D): CA 48.457 48.457 52.276 -3.819 RESID 347 (D): CB 39.439 39.439 42.744 -3.305 RESID 347 (D): H 7.647 7.647 8.218 -0.571 RESID 348 (P): HA 4.007 4.007 4.572 -0.565 RESID 348 (P): CA 62.347 62.347 63.395 -1.048 RESID 349 (S): N 113.510 113.510 114.951 -1.441 RESID 349 (S): HA 4.175 4.175 4.337 -0.162 RESID 349 (S): CA 57.172 57.172 59.456 -2.284 RESID 349 (S): H 8.291 8.291 8.739 -0.448 RESID 350 (R): N 120.040 120.040 120.571 -0.531 RESID 350 (R): HA 3.622 3.622 4.580 -0.958 RESID 350 (R): CA 51.600 51.600 55.218 -3.618 RESID 350 (R): CB 27.914 27.914 30.898 -2.984 RESID 350 (R): H 7.203 7.203 7.974 -0.771 RESID 351 (T): N 118.200 118.200 110.171 8.029 RESID 351 (T): HA 4.510 4.510 5.661 -1.151 RESID 351 (T): CA 58.805 58.805 59.614 -0.808 RESID 351 (T): CB 67.675 67.675 72.512 -4.837 RESID 351 (T): H 7.157 7.157 7.434 -0.277 RESID 352 (V): N 118.051 118.051 113.901 4.150 RESID 352 (V): HA 5.066 5.066 4.790 0.276 RESID 352 (V): CA 55.550 55.550 59.673 -4.123 RESID 352 (V): CB 30.362 30.362 34.995 -4.633 RESID 352 (V): H 9.381 9.381 8.091 1.290 RESID 353 (F): N 124.450 124.450 123.685 0.765 RESID 353 (F): HA 4.925 4.925 5.212 -0.287 RESID 353 (F): CA 53.600 53.600 57.622 -4.022 RESID 353 (F): CB 38.992 38.992 41.505 -2.513 RESID 353 (F): H 9.310 9.310 8.322 0.988 RESID 354 (V): N 126.588 126.588 125.169 1.419 RESID 354 (V): CB 29.794 29.794 35.813 -6.019 RESID 354 (V): H 8.226 8.226 7.853 0.373 RESID 355 (G): N 113.064 113.064 112.560 0.504 RESID 355 (G): CA 40.400 40.400 45.086 -4.686 RESID 355 (G): H 8.953 8.953 8.264 0.689 RESID 356 (A): N 119.100 119.100 120.272 -1.172 RESID 356 (A): HA 3.867 3.867 4.098 -0.231 RESID 356 (A): CA 49.376 49.376 53.482 -4.106 RESID 356 (A): CB 13.912 13.912 17.901 -3.989 RESID 356 (A): H 8.297 8.297 8.562 -0.265 RESID 357 (L): N 114.579 114.579 113.868 0.711 RESID 357 (L): HA 3.568 3.568 4.833 -1.265 RESID 357 (L): CA 52.572 52.572 53.468 -0.896 RESID 357 (L): CB 39.000 39.000 42.032 -3.032 RESID 357 (L): H 7.797 7.797 7.382 0.415 RESID 359 (G): N 116.445 116.445 108.471 7.974 RESID 359 (G): CA 43.900 43.900 45.745 -1.845 RESID 359 (G): H 8.041 8.041 8.154 -0.113 RESID 360 (M): N 119.793 119.793 117.289 2.504 RESID 360 (M): CB 29.357 29.357 34.212 -4.855 RESID 360 (M): H 9.831 9.831 7.568 2.263 RESID 361 (L): N 118.702 118.702 121.115 -2.413 RESID 361 (L): CB 39.959 39.959 41.197 -1.238 RESID 361 (L): H 7.428 7.428 8.295 -0.867 RESID 362 (N): N 117.397 117.397 116.285 1.112 RESID 362 (N): CB 36.157 36.157 39.139 -2.982 RESID 362 (N): H 7.258 7.258 7.816 -0.558 RESID 363 (A): N 122.300 122.300 120.651 1.649 RESID 363 (A): CB 14.500 14.500 18.681 -4.181 RESID 363 (A): H 8.303 8.303 8.880 -0.577 RESID 364 (E): N 119.315 119.315 117.957 1.358 RESID 364 (E): HA 2.756 2.756 3.503 -0.747 RESID 364 (E): CA 56.290 56.290 58.097 -1.808 RESID 364 (E): CB 24.819 24.819 29.407 -4.588 RESID 364 (E): H 8.105 8.105 8.158 -0.053 RESID 365 (A): N 120.919 120.919 122.808 -1.889 RESID 365 (A): HA 3.507 3.507 4.270 -0.763 RESID 365 (A): CA 52.305 52.305 54.553 -2.248 RESID 365 (A): CB 16.307 16.307 18.600 -2.293 RESID 365 (A): H 7.828 7.828 7.874 -0.046 RESID 366 (L): N 117.679 117.679 120.056 -2.377 RESID 366 (L): HA 3.515 3.515 4.040 -0.525 RESID 366 (L): CA 54.761 54.761 57.581 -2.820 RESID 366 (L): CB 39.200 39.200 41.998 -2.798 RESID 366 (L): H 7.688 7.688 8.073 -0.385 RESID 367 (A): N 117.600 117.600 120.119 -2.519 RESID 367 (A): HA 3.534 3.534 4.025 -0.491 RESID 367 (A): CA 51.844 51.844 54.867 -3.023 RESID 367 (A): CB 15.450 15.450 18.008 -2.558 RESID 367 (A): H 7.969 7.969 7.820 0.149 RESID 368 (A): N 121.177 121.177 121.516 -0.339 RESID 368 (A): HA 3.716 3.716 4.156 -0.440 RESID 368 (A): CA 52.237 52.237 54.834 -2.597 RESID 368 (A): CB 14.735 14.735 18.318 -3.583 RESID 368 (A): H 7.736 7.736 7.551 0.185 RESID 369 (I): N 118.905 118.905 119.042 -0.137 RESID 369 (I): HA 2.305 2.305 3.549 -1.244 RESID 369 (I): CA 61.408 61.408 65.065 -3.657 RESID 369 (I): CB 35.174 35.174 37.897 -2.723 RESID 369 (I): H 7.819 7.819 7.467 0.352 RESID 370 (L): N 115.991 115.991 118.824 -2.833 RESID 370 (L): HA 3.921 3.921 4.246 -0.325 RESID 370 (L): CA 56.305 56.305 57.289 -0.984 RESID 370 (L): H 7.463 7.463 7.674 -0.211 RESID 371 (N): N 121.551 121.551 117.901 3.650 RESID 371 (N): HA 4.151 4.151 4.554 -0.403 RESID 371 (N): CA 55.000 55.000 55.945 -0.945 RESID 371 (N): H 8.662 8.662 8.558 0.104 RESID 372 (D): N 122.300 122.300 118.564 3.736 RESID 372 (D): HA 4.279 4.279 4.605 -0.326 RESID 372 (D): CA 54.200 54.200 55.922 -1.722 RESID 372 (D): CB 37.511 37.511 41.445 -3.934 RESID 372 (D): H 8.388 8.388 7.711 0.677 RESID 373 (L): N 115.880 115.880 119.200 -3.320 RESID 373 (L): HA 3.859 3.859 4.394 -0.535 RESID 373 (L): CA 53.800 53.800 56.273 -2.473 RESID 373 (L): CB 38.730 38.730 42.818 -4.088 RESID 373 (L): H 7.095 7.095 7.565 -0.470 RESID 374 (F): N 115.377 115.377 118.358 -2.981 RESID 374 (F): HA 4.155 4.155 4.708 -0.553 RESID 374 (F): CA 54.750 54.750 58.321 -3.571 RESID 374 (F): H 8.142 8.142 8.068 0.074 RESID 375 (G): N 111.480 111.480 106.669 4.811 RESID 375 (G): CA 41.382 41.382 45.053 -3.671 RESID 375 (G): H 8.154 8.154 7.880 0.274 RESID 376 (G): N 99.757 99.757 109.213 -9.456 RESID 376 (G): CA 44.360 44.360 43.656 0.704 RESID 376 (G): H 7.762 7.762 6.207 1.555 RESID 377 (V): N 120.698 120.698 119.186 1.512 RESID 377 (V): HA 3.596 3.596 4.685 -1.089 RESID 377 (V): CA 62.152 62.152 59.733 2.419 RESID 377 (V): CB 29.000 29.000 34.955 -5.955 RESID 377 (V): H 8.092 8.092 7.552 0.540 RESID 378 (V): N 120.667 120.667 119.898 0.769 RESID 378 (V): HA 4.344 4.344 4.443 -0.099 RESID 378 (V): CA 58.652 58.652 61.721 -3.070 RESID 378 (V): CB 30.509 30.509 34.919 -4.410 RESID 378 (V): H 8.678 8.678 7.946 0.732 RESID 379 (Y): N 123.434 123.434 118.635 4.799 RESID 379 (Y): HA 5.514 5.514 4.615 0.899 RESID 379 (Y): CA 53.800 53.800 57.123 -3.323 RESID 379 (Y): CB 40.805 40.805 42.118 -1.313 RESID 379 (Y): H 7.306 7.306 7.605 -0.299 RESID 380 (A): N 128.804 128.804 124.899 3.905 RESID 380 (A): HA 4.768 4.768 4.711 0.057 RESID 380 (A): CA 48.025 48.025 50.287 -2.262 RESID 380 (A): CB 21.650 21.650 22.684 -1.034 RESID 380 (A): H 8.063 8.063 7.802 0.261 RESID 381 (G): N 107.523 107.523 107.478 0.045 RESID 381 (G): CA 41.262 41.262 45.338 -4.076 RESID 381 (G): H 8.706 8.706 8.446 0.260 RESID 382 (I): HA 4.034 4.034 4.338 -0.304 RESID 382 (I): CA 55.952 55.952 59.919 -3.967 RESID 382 (I): CB 35.752 35.752 41.872 -6.120 RESID 383 (D): N 128.890 128.890 126.748 2.142 RESID 383 (D): HA 4.123 4.123 4.678 -0.555 RESID 383 (D): CA 55.300 55.300 55.155 0.145 RESID 383 (D): CB 37.305 37.305 41.979 -4.674 RESID 383 (D): H 8.729 8.729 8.691 0.038 RESID 384 (T): N 112.389 112.389 115.211 -2.822 RESID 384 (T): HA 4.715 4.715 4.602 0.113 RESID 384 (T): CA 56.409 56.409 60.301 -3.892 RESID 384 (T): CB 70.248 70.248 72.150 -1.902 RESID 384 (T): H 8.346 8.346 8.123 0.223 RESID 385 (D): N 121.391 121.391 119.560 1.831 RESID 385 (D): CB 38.550 38.550 43.911 -5.362 RESID 385 (D): H 8.505 8.505 8.359 0.146 RESID 386 (K): CB 28.178 28.178 30.677 -2.499 RESID 387 (H): N 119.636 119.636 117.521 2.115 RESID 387 (H): HA 4.010 4.010 4.078 -0.068 RESID 387 (H): CA 53.600 53.600 56.708 -3.108 RESID 387 (H): H 8.032 8.032 8.531 -0.499 RESID 388 (K): N 119.631 119.631 119.581 0.050 RESID 388 (K): CB 26.532 26.532 32.524 -5.992 RESID 388 (K): H 8.722 8.722 7.436 1.286 RESID 389 (Y): N 122.155 122.155 115.865 6.290 RESID 389 (Y): CB 39.577 39.577 35.385 4.192 RESID 389 (Y): H 8.009 8.009 8.285 -0.276 RESID 390 (P): CB 30.051 30.051 32.599 -2.548 RESID 391 (I): N 113.592 113.592 118.472 -4.880 RESID 391 (I): HA 4.144 4.144 3.930 0.214 RESID 391 (I): CA 60.021 60.021 62.246 -2.225 RESID 391 (I): H 7.308 7.308 8.682 -1.374 RESID 392 (G): N 110.863 110.863 103.793 7.070 RESID 392 (G): CA 43.165 43.165 44.920 -1.755 RESID 392 (G): H 8.098 8.098 8.772 -0.674 RESID 393 (S): N 111.682 111.682 114.636 -2.954 RESID 393 (S): HA 5.218 5.218 5.421 -0.203 RESID 393 (S): CA 53.762 53.762 57.665 -3.903 RESID 393 (S): CB 64.965 64.965 66.450 -1.485 RESID 393 (S): H 7.053 7.053 7.745 -0.692 RESID 394 (G): N 110.075 110.075 109.545 0.530 RESID 394 (G): CA 42.752 42.752 45.753 -3.001 RESID 394 (G): H 8.951 8.951 8.347 0.604 RESID 395 (R): N 120.028 120.028 117.328 2.700 RESID 395 (R): HA 5.496 5.496 5.481 0.015 RESID 395 (R): CA 51.392 51.392 54.448 -3.056 RESID 395 (R): CB 31.181 31.181 34.394 -3.213 RESID 395 (R): H 9.049 9.049 9.119 -0.070 RESID 396 (V): N 119.901 119.901 119.277 0.624 RESID 396 (V): HA 5.513 5.513 4.364 1.149 RESID 396 (V): CA 58.482 58.482 60.459 -1.977 RESID 396 (V): CB 32.700 32.700 35.715 -3.014 RESID 396 (V): H 8.331 8.331 8.172 0.159 RESID 397 (T): N 124.626 124.626 124.156 0.470 RESID 397 (T): CB 67.965 67.965 70.138 -2.173 RESID 397 (T): H 8.740 8.740 8.494 0.246 RESID 398 (F): N 126.000 126.000 123.654 2.346 RESID 398 (F): HA 5.518 5.518 4.739 0.779 RESID 398 (F): CA 53.898 53.898 56.953 -3.055 RESID 398 (F): CB 40.472 40.472 42.204 -1.732 RESID 398 (F): H 8.710 8.710 8.781 -0.071 RESID 399 (N): N 116.947 116.947 117.568 -0.621 RESID 399 (N): CB 35.503 35.503 40.086 -4.583 RESID 399 (N): H 9.754 9.754 9.115 0.639 RESID 400 (N): N 112.569 112.569 117.814 -5.245 RESID 400 (N): HA 4.885 4.885 4.985 -0.100 RESID 400 (N): CA 49.692 49.692 52.510 -2.818 RESID 400 (N): H 7.368 7.368 8.233 -0.865 RESID 401 (Q): N 123.400 123.400 120.550 2.850 RESID 401 (Q): H 9.082 9.082 8.964 0.118 RESID 402 (R): N 121.621 121.621 116.966 4.655 RESID 402 (R): HA 3.858 3.858 3.748 0.110 RESID 402 (R): CA 57.262 57.262 58.157 -0.895 RESID 402 (R): CB 26.200 26.200 28.468 -2.268 RESID 402 (R): H 8.166 8.166 8.495 -0.329 RESID 403 (S): N 118.874 118.874 113.397 5.477 RESID 403 (S): HA 3.747 3.747 3.919 -0.172 RESID 403 (S): CA 59.848 59.848 60.508 -0.660 RESID 403 (S): H 8.757 8.757 7.260 1.497 RESID 404 (Y): N 118.993 118.993 124.716 -5.723 RESID 404 (Y): HA 3.000 3.000 4.096 -1.096 RESID 404 (Y): CA 57.800 57.800 61.511 -3.711 RESID 404 (Y): H 6.176 6.176 7.494 -1.318 RESID 405 (L): N 118.789 118.789 116.003 2.786 RESID 405 (L): HA 3.465 3.465 4.099 -0.634 RESID 405 (L): CA 54.157 54.157 56.611 -2.454 RESID 405 (L): CB 38.543 38.543 40.614 -2.071 RESID 405 (L): H 8.307 8.307 7.604 0.703 RESID 406 (K): N 121.409 121.409 120.019 1.390 RESID 406 (K): HA 3.671 3.671 3.976 -0.305 RESID 406 (K): CA 56.362 56.362 58.725 -2.363 RESID 406 (K): CB 29.700 29.700 32.609 -2.909 RESID 406 (K): H 7.951 7.951 7.414 0.537 RESID 407 (A): N 124.066 124.066 121.798 2.268 RESID 407 (A): HA 2.378 2.378 4.185 -1.807 RESID 407 (A): CA 51.505 51.505 54.733 -3.228 RESID 407 (A): CB 15.504 15.504 18.467 -2.963 RESID 407 (A): H 6.959 6.959 7.978 -1.019 RESID 408 (V): N 114.077 114.077 116.812 -2.735 RESID 408 (V): HA 3.093 3.093 3.757 -0.664 RESID 408 (V): CA 62.520 62.520 65.487 -2.967 RESID 408 (V): CB 28.750 28.750 31.643 -2.893 RESID 408 (V): H 7.469 7.469 7.493 -0.024 RESID 409 (S): N 114.801 114.801 114.341 0.460 RESID 409 (S): HA 4.015 4.015 4.384 -0.369 RESID 409 (S): CA 57.888 57.888 59.255 -1.367 RESID 409 (S): CB 60.140 60.140 63.343 -3.203 RESID 409 (S): H 7.740 7.740 7.557 0.183 RESID 410 (A): N 124.466 124.466 123.029 1.437 RESID 410 (A): HA 4.075 4.075 4.223 -0.148 RESID 410 (A): CA 51.996 51.996 53.955 -1.959 RESID 410 (A): CB 16.000 16.000 19.239 -3.239 RESID 410 (A): H 7.468 7.468 7.352 0.116 RESID 411 (A): N 114.674 114.674 119.740 -5.066 RESID 411 (A): HA 3.936 3.936 4.098 -0.162 RESID 411 (A): CA 54.552 54.552 54.368 0.183 RESID 411 (A): CB 15.857 15.857 18.423 -2.566 RESID 411 (A): H 7.193 7.193 7.948 -0.755 RESID 412 (F): N 119.450 119.450 117.807 1.643 RESID 412 (F): HA 5.405 5.405 5.636 -0.231 RESID 412 (F): CA 53.754 53.754 57.069 -3.315 RESID 412 (F): CB 40.405 40.405 43.111 -2.706 RESID 412 (F): H 9.011 9.011 8.063 0.948 RESID 413 (V): N 117.908 117.908 118.780 -0.872 RESID 413 (V): CB 33.273 33.273 35.448 -2.175 RESID 413 (V): H 8.389 8.389 7.936 0.453 RESID 414 (E): N 128.444 128.444 121.765 6.679 RESID 414 (E): HA 5.231 5.231 4.443 0.788 RESID 414 (E): CA 52.975 52.975 55.189 -2.214 RESID 414 (E): CB 28.698 28.698 29.952 -1.254 RESID 414 (E): H 9.022 9.022 8.175 0.847 RESID 415 (I): N 129.990 129.990 125.084 4.906 RESID 415 (I): CB 36.922 36.922 38.864 -1.942 RESID 415 (I): H 9.098 9.098 8.572 0.526 RESID 416 (K): N 128.953 128.953 124.463 4.490 RESID 416 (K): HA 4.925 4.925 4.538 0.387 RESID 416 (K): CA 52.800 52.800 54.294 -1.494 RESID 416 (K): CB 31.000 31.000 31.889 -0.889 RESID 416 (K): H 9.154 9.154 8.423 0.731 RESID 417 (T): N 114.926 114.926 111.820 3.106 RESID 417 (T): HA 4.864 4.864 4.140 0.724 RESID 417 (T): CA 55.919 55.919 61.300 -5.380 RESID 417 (T): CB 69.375 69.375 69.369 0.006 RESID 417 (T): H 8.095 8.095 7.302 0.793 RESID 418 (T): N 112.719 112.719 113.945 -1.226 RESID 418 (T): HA 3.835 3.835 4.138 -0.303 RESID 418 (T): CA 61.900 61.900 64.197 -2.297 RESID 418 (T): CB 65.720 65.720 68.819 -3.099 RESID 418 (T): H 8.451 8.451 8.446 0.005 RESID 419 (K): N 117.185 117.185 118.473 -1.288 RESID 419 (K): HA 4.314 4.314 4.326 -0.012 RESID 419 (K): CA 53.000 53.000 57.629 -4.629 RESID 419 (K): CB 31.400 31.400 33.364 -1.964 RESID 419 (K): H 7.401 7.401 8.045 -0.644 RESID 420 (F): N 114.770 114.770 115.000 -0.230 RESID 420 (F): HA 4.816 4.816 4.826 -0.010 RESID 420 (F): CA 54.297 54.297 55.869 -1.572 RESID 420 (F): CB 37.500 37.500 40.254 -2.754 RESID 420 (F): H 6.878 6.878 7.048 -0.170 RESID 421 (T): N 116.972 116.972 111.946 5.026 RESID 421 (T): HA 5.462 5.462 5.095 0.367 RESID 421 (T): CA 57.964 57.964 60.541 -2.577 RESID 421 (T): CB 68.120 68.120 69.814 -1.694 RESID 421 (T): H 8.395 8.395 8.374 0.021 RESID 422 (K): N 127.047 127.047 126.029 1.018 RESID 422 (K): CB 34.363 34.363 36.161 -1.798 RESID 422 (K): H 9.248 9.248 8.025 1.223 RESID 423 (K): N 128.818 128.818 120.214 8.604 RESID 423 (K): HA 5.198 5.198 5.204 -0.006 RESID 423 (K): CA 52.759 52.759 54.576 -1.817 RESID 423 (K): CB 30.178 30.178 34.783 -4.605 RESID 423 (K): H 8.696 8.696 8.327 0.369 RESID 424 (V): N 121.380 121.380 114.616 6.764 RESID 424 (V): HA 5.047 5.047 4.502 0.545 RESID 424 (V): CA 56.500 56.500 60.258 -3.758 RESID 424 (V): CB 29.705 29.705 35.670 -5.965 RESID 424 (V): H 8.953 8.953 7.524 1.429 RESID 425 (Q): N 123.533 123.533 121.162 2.371 RESID 425 (Q): HA 4.790 4.790 5.704 -0.914 RESID 425 (Q): CA 51.805 51.805 53.778 -1.973 RESID 425 (Q): CB 28.900 28.900 33.529 -4.629 RESID 425 (Q): H 7.855 7.855 8.510 -0.655 RESID 426 (I): N 125.572 125.572 122.776 2.796 RESID 426 (I): CB 36.957 36.957 41.612 -4.655 RESID 426 (I): H 8.423 8.423 8.852 -0.429 RESID 427 (D): N 127.304 127.304 125.695 1.609 RESID 427 (D): HA 5.323 5.323 5.261 0.062 RESID 427 (D): CA 48.890 48.890 51.975 -3.085 RESID 427 (D): CB 41.791 41.791 44.208 -2.417 RESID 427 (D): H 8.972 8.972 8.487 0.485 N HA C CA CB H RESID 220 (W): 3.707 ----- ----- ----- -0.301 0.196 RESID 221 (S): 7.392 1.220 ----- -5.954 -0.609 -0.802 RESID 222 (G): 3.773 ----- ----- -2.564 ----- -0.104 RESID 223 (Q): 3.981 0.685 ----- -4.539 0.321 0.584 RESID 224 (L): 6.516 0.188 ----- -3.709 -4.263 1.105 RESID 225 (P): ----- -0.547 ----- -0.676 0.645 ----- RESID 226 (P): ----- -0.074 ----- -3.636 -3.942 ----- RESID 227 (R): 9.495 0.112 ----- -5.777 -0.252 -0.441 RESID 228 (N): 5.977 ----- ----- ----- -1.927 0.039 RESID 229 (Y): 4.931 ----- ----- ----- -2.712 0.781 RESID 230 (K): 2.617 ----- ----- ----- ----- -0.293 RESID 231 (N): ----- ----- ----- ----- -2.808 ----- RESID 232 (P): ----- -0.431 ----- -2.892 ----- ----- RESID 233 (I): 2.633 0.026 ----- -2.842 -4.959 -0.696 RESID 234 (Y): 5.948 -0.195 ----- -0.284 -2.771 0.866 RESID 235 (S): -4.200 ----- ----- ----- ----- -0.074 RESID 236 (C): 5.893 -0.600 ----- 2.142 -5.395 1.242 RESID 237 (K): 0.848 0.133 ----- -6.044 ----- -0.057 RESID 238 (V): 0.100 0.822 ----- ----- -1.929 1.323 RESID 239 (F): -0.573 ----- ----- ----- ----- -1.323 RESID 240 (L): 4.122 -0.011 ----- -3.745 -4.216 -0.450 RESID 241 (G): -2.337 ----- ----- -4.020 ----- 0.962 RESID 242 (G): 8.585 ----- ----- -2.106 ----- 0.242 RESID 243 (V): -2.209 -0.228 ----- -1.207 -3.283 0.142 RESID 244 (P): ----- -0.605 ----- -3.493 ----- ----- RESID 245 (W): 5.859 -0.602 ----- -0.145 -3.844 1.089 RESID 246 (D): -6.121 -0.319 ----- -5.353 -6.500 0.976 RESID 247 (I): 5.846 -0.389 ----- -4.496 -2.286 -1.159 RESID 248 (T): -3.811 ----- ----- ----- ----- -0.207 RESID 249 (E): -5.093 0.176 ----- -0.428 -0.977 1.281 RESID 250 (A): -2.014 0.047 ----- -2.545 -2.803 0.450 RESID 251 (G): 0.147 ----- ----- -2.581 ----- 0.296 RESID 252 (L): 5.130 0.006 ----- -0.881 -1.370 0.432 RESID 253 (V): 0.258 -0.009 ----- -2.074 -3.004 0.782 RESID 254 (N): -0.936 -0.308 ----- -2.421 -2.296 0.178 RESID 255 (T): -1.338 -0.302 ----- -1.261 -2.984 0.052 RESID 256 (F): -1.221 ----- ----- ----- -1.863 0.471 RESID 257 (R): 0.648 -0.065 ----- ----- -6.017 0.960 RESID 258 (V): -4.653 -0.224 ----- -4.771 -4.301 -1.150 RESID 259 (F): 3.321 -0.574 ----- ----- -2.356 -0.671 RESID 260 (G): 1.608 ----- ----- -3.471 ----- -0.101 RESID 261 (S): -4.100 -0.302 ----- -1.018 -2.263 -0.504 RESID 262 (L): 5.230 ----- ----- ----- -3.147 0.983 RESID 263 (S): 0.518 -0.419 ----- -3.079 -3.128 -1.149 RESID 264 (V): 0.940 0.051 ----- ----- -3.624 -0.010 RESID 265 (E): 0.656 -0.427 ----- -3.560 -1.643 0.357 RESID 268 (G): 2.535 ----- ----- ----- ----- 0.342 RESID 269 (K): 4.950 -0.689 ----- -0.145 ----- -0.140 RESID 270 (D): -7.097 -0.449 ----- -2.670 -5.614 -0.509 RESID 271 (G): 0.883 ----- ----- -1.322 ----- -0.708 RESID 272 (K): 5.446 -0.273 ----- -2.984 -2.100 -0.067 RESID 273 (H): 1.794 0.391 ----- -1.879 -2.109 0.665 RESID 274 (P): ----- ----- ----- ----- -1.537 ----- RESID 275 (R): 2.913 -0.295 ----- ----- -1.352 0.759 RESID 276 (C): -0.886 ----- ----- ----- -1.804 -0.459 RESID 277 (P): ----- -0.503 ----- -1.681 ----- ----- RESID 279 (K): 1.918 ----- ----- ----- -2.152 0.251 RESID 280 (G): 1.632 ----- ----- ----- ----- -0.608 RESID 281 (Y): -5.569 0.973 ----- -6.322 0.760 -0.697 RESID 282 (V): -6.069 ----- ----- ----- -1.970 -0.085 RESID 283 (Y): 2.450 ----- ----- ----- -3.903 1.310 RESID 284 (L): 1.104 ----- ----- ----- -5.651 0.585 RESID 285 (V): 7.984 -0.032 ----- -2.599 -5.815 0.008 RESID 286 (F): 9.898 ----- ----- ----- -3.580 0.324 RESID 287 (E): 0.050 -0.341 ----- 0.016 -2.854 -0.998 RESID 288 (L): -8.630 0.543 ----- ----- 0.975 -0.274 RESID 289 (E): 9.502 -0.689 ----- -0.017 -4.920 0.269 RESID 290 (K): -3.275 -0.417 ----- -2.734 -3.834 -0.074 RESID 291 (S): 2.628 -0.225 ----- -2.123 -2.451 -0.576 RESID 292 (V): -0.097 -0.674 ----- -2.397 -2.568 -0.445 RESID 293 (R): -0.724 -0.621 ----- -2.032 -2.999 -0.811 RESID 294 (S): 0.237 -0.140 ----- -2.203 -3.174 0.194 RESID 295 (L): 4.414 -1.303 ----- -3.407 -4.771 -0.045 RESID 296 (L): 6.434 -0.686 ----- -0.839 -4.124 0.540 RESID 297 (Q): 1.561 -0.368 ----- -1.090 -3.971 -0.247 RESID 298 (A): -0.336 0.162 ----- -3.878 -2.630 -0.220 RESID 299 (C): 0.912 0.032 ----- ----- ----- -0.218 RESID 300 (S): 3.737 ----- ----- ----- -2.793 0.549 RESID 301 (H): -0.201 -0.251 ----- -3.073 -5.036 -0.374 RESID 302 (D): 3.069 0.065 ----- -3.559 -5.428 0.612 RESID 303 (P): ----- -0.346 ----- -1.845 -1.730 ----- RESID 304 (L): 5.634 -0.064 ----- -4.315 -2.861 0.667 RESID 305 (S): 3.971 ----- ----- ----- -2.830 -0.338 RESID 306 (P): ----- -0.318 ----- -2.020 -2.553 ----- RESID 307 (D): -0.219 -0.051 ----- -3.807 -2.668 -0.370 RESID 308 (G): 2.608 ----- ----- -1.888 ----- 0.434 RESID 309 (L): 1.547 -0.588 ----- -1.982 -5.893 -0.041 RESID 310 (S): 0.495 -0.382 ----- -2.468 -4.987 -0.253 RESID 311 (E): 1.142 ----- ----- ----- -4.966 0.129 RESID 312 (Y): 3.784 0.152 ----- -2.539 -3.339 0.187 RESID 313 (Y): 2.072 -0.716 ----- -2.164 ----- -0.449 RESID 314 (F): 5.529 0.549 ----- -2.330 ----- 0.386 RESID 315 (K): 3.995 0.486 ----- -0.919 -2.077 -0.263 RESID 316 (M): 6.504 ----- ----- ----- 2.208 0.989 RESID 317 (S): 0.049 0.308 ----- -4.008 -1.083 0.331 RESID 318 (S): -0.086 ----- ----- ----- ----- 0.084 RESID 320 (R): 2.091 -0.298 ----- -2.863 -4.491 0.340 RESID 321 (M): 2.064 ----- ----- ----- -3.362 -0.162 RESID 322 (R): 7.213 ----- ----- ----- ----- -0.343 RESID 323 (C): 3.358 -0.498 ----- -1.856 -5.928 0.549 RESID 324 (K): 4.849 0.109 ----- -5.464 -1.334 0.194 RESID 325 (E): 3.377 ----- ----- ----- -3.869 0.263 RESID 326 (V): 3.980 0.190 ----- ----- -4.897 0.111 RESID 327 (Q): -0.400 ----- ----- ----- -3.522 0.435 RESID 328 (V): 8.517 ----- ----- ----- -7.295 -0.197 RESID 329 (I): 8.190 0.131 ----- ----- -5.044 1.110 RESID 330 (P): ----- 0.602 ----- -2.453 ----- ----- RESID 331 (W): -1.074 ----- ----- ----- -0.378 2.169 RESID 332 (V): 2.542 0.348 ----- -3.538 -3.617 -0.257 RESID 333 (L): -3.127 -0.127 ----- -2.129 -4.525 -0.483 RESID 334 (A): 2.446 -0.009 ----- -2.294 -2.285 -0.217 RESID 335 (D): -1.991 0.304 ----- -3.979 ----- -0.240 RESID 336 (S): 0.917 ----- ----- ----- -2.627 0.099 RESID 337 (N): 1.274 0.472 ----- -2.974 0.531 -0.256 RESID 338 (F): 1.624 ----- ----- ----- -3.014 0.160 RESID 339 (V): 1.211 0.262 ----- -3.088 -3.033 -0.384 RESID 340 (R): -1.474 -0.296 ----- -1.377 -2.904 -0.516 RESID 341 (S): -1.880 -0.066 ----- -3.756 -3.221 0.026 RESID 342 (P): ----- -0.347 ----- -2.688 -2.772 ----- RESID 343 (S): 0.190 -0.491 ----- -2.581 -5.878 -0.241 RESID 344 (Q): ----- -0.834 ----- -1.589 ----- ----- RESID 345 (R): 2.401 -0.405 ----- -2.467 -2.915 -0.282 RESID 346 (L): 3.798 0.007 ----- -5.624 -4.426 0.138 RESID 347 (D): 4.342 -1.080 ----- -3.819 -3.305 -0.571 RESID 348 (P): ----- -0.565 ----- -1.048 ----- ----- RESID 349 (S): -1.441 -0.162 ----- -2.284 ----- -0.448 RESID 350 (R): -0.531 -0.958 ----- -3.618 -2.984 -0.771 RESID 351 (T): 8.029 -1.151 ----- -0.808 -4.837 -0.277 RESID 352 (V): 4.150 0.276 ----- -4.123 -4.633 1.290 RESID 353 (F): 0.765 -0.287 ----- -4.022 -2.513 0.988 RESID 354 (V): 1.419 ----- ----- ----- -6.019 0.373 RESID 355 (G): 0.504 ----- ----- -4.686 ----- 0.689 RESID 356 (A): -1.172 -0.231 ----- -4.106 -3.989 -0.265 RESID 357 (L): 0.711 -1.265 ----- -0.896 -3.032 0.415 RESID 359 (G): 7.974 ----- ----- -1.845 ----- -0.113 RESID 360 (M): 2.504 ----- ----- ----- -4.855 2.263 RESID 361 (L): -2.413 ----- ----- ----- -1.238 -0.867 RESID 362 (N): 1.112 ----- ----- ----- -2.982 -0.558 RESID 363 (A): 1.649 ----- ----- ----- -4.181 -0.577 RESID 364 (E): 1.358 -0.747 ----- -1.808 -4.588 -0.053 RESID 365 (A): -1.889 -0.763 ----- -2.248 -2.293 -0.046 RESID 366 (L): -2.377 -0.525 ----- -2.820 -2.798 -0.385 RESID 367 (A): -2.519 -0.491 ----- -3.023 -2.558 0.149 RESID 368 (A): -0.339 -0.440 ----- -2.597 -3.583 0.185 RESID 369 (I): -0.137 -1.244 ----- -3.657 -2.723 0.352 RESID 370 (L): -2.833 -0.325 ----- -0.984 ----- -0.211 RESID 371 (N): 3.650 -0.403 ----- -0.945 ----- 0.104 RESID 372 (D): 3.736 -0.326 ----- -1.722 -3.934 0.677 RESID 373 (L): -3.320 -0.535 ----- -2.473 -4.088 -0.470 RESID 374 (F): -2.981 -0.553 ----- -3.571 ----- 0.074 RESID 375 (G): 4.811 ----- ----- -3.671 ----- 0.274 RESID 376 (G): -9.456 ----- ----- 0.704 ----- 1.555 RESID 377 (V): 1.512 -1.089 ----- 2.419 -5.955 0.540 RESID 378 (V): 0.769 -0.099 ----- -3.070 -4.410 0.732 RESID 379 (Y): 4.799 0.899 ----- -3.323 -1.313 -0.299 RESID 380 (A): 3.905 0.057 ----- -2.262 -1.034 0.261 RESID 381 (G): 0.045 ----- ----- -4.076 ----- 0.260 RESID 382 (I): ----- -0.304 ----- -3.967 -6.120 ----- RESID 383 (D): 2.142 -0.555 ----- 0.145 -4.674 0.038 RESID 384 (T): -2.822 0.113 ----- -3.892 -1.902 0.223 RESID 385 (D): 1.831 ----- ----- ----- -5.362 0.146 RESID 386 (K): ----- ----- ----- ----- -2.499 ----- RESID 387 (H): 2.115 -0.068 ----- -3.108 ----- -0.499 RESID 388 (K): 0.050 ----- ----- ----- -5.992 1.286 RESID 389 (Y): 6.290 ----- ----- ----- 4.192 -0.276 RESID 390 (P): ----- ----- ----- ----- -2.548 ----- RESID 391 (I): -4.880 0.214 ----- -2.225 ----- -1.374 RESID 392 (G): 7.070 ----- ----- -1.755 ----- -0.674 RESID 393 (S): -2.954 -0.203 ----- -3.903 -1.485 -0.692 RESID 394 (G): 0.530 ----- ----- -3.001 ----- 0.604 RESID 395 (R): 2.700 0.015 ----- -3.056 -3.213 -0.070 RESID 396 (V): 0.624 1.149 ----- -1.977 -3.014 0.159 RESID 397 (T): 0.470 ----- ----- ----- -2.173 0.246 RESID 398 (F): 2.346 0.779 ----- -3.055 -1.732 -0.071 RESID 399 (N): -0.621 ----- ----- ----- -4.583 0.639 RESID 400 (N): -5.245 -0.100 ----- -2.818 ----- -0.865 RESID 401 (Q): 2.850 ----- ----- ----- ----- 0.118 RESID 402 (R): 4.655 0.110 ----- -0.895 -2.268 -0.329 RESID 403 (S): 5.477 -0.172 ----- -0.660 ----- 1.497 RESID 404 (Y): -5.723 -1.096 ----- -3.711 ----- -1.318 RESID 405 (L): 2.786 -0.634 ----- -2.454 -2.071 0.703 RESID 406 (K): 1.390 -0.305 ----- -2.363 -2.909 0.537 RESID 407 (A): 2.268 -1.807 ----- -3.228 -2.963 -1.019 RESID 408 (V): -2.735 -0.664 ----- -2.967 -2.893 -0.024 RESID 409 (S): 0.460 -0.369 ----- -1.367 -3.203 0.183 RESID 410 (A): 1.437 -0.148 ----- -1.959 -3.239 0.116 RESID 411 (A): -5.066 -0.162 ----- 0.183 -2.566 -0.755 RESID 412 (F): 1.643 -0.231 ----- -3.315 -2.706 0.948 RESID 413 (V): -0.872 ----- ----- ----- -2.175 0.453 RESID 414 (E): 6.679 0.788 ----- -2.214 -1.254 0.847 RESID 415 (I): 4.906 ----- ----- ----- -1.942 0.526 RESID 416 (K): 4.490 0.387 ----- -1.494 -0.889 0.731 RESID 417 (T): 3.106 0.724 ----- -5.380 0.006 0.793 RESID 418 (T): -1.226 -0.303 ----- -2.297 -3.099 0.005 RESID 419 (K): -1.288 -0.012 ----- -4.629 -1.964 -0.644 RESID 420 (F): -0.230 -0.010 ----- -1.572 -2.754 -0.170 RESID 421 (T): 5.026 0.367 ----- -2.577 -1.694 0.021 RESID 422 (K): 1.018 ----- ----- ----- -1.798 1.223 RESID 423 (K): 8.604 -0.006 ----- -1.817 -4.605 0.369 RESID 424 (V): 6.764 0.545 ----- -3.758 -5.965 1.429 RESID 425 (Q): 2.371 -0.914 ----- -1.973 -4.629 -0.655 RESID 426 (I): 2.796 ----- ----- ----- -4.655 -0.429 RESID 427 (D): 1.609 0.062 ----- -3.085 -2.417 0.485 DATA CS_STAT_INFO N RMS: 3.924 ppm Count: 188 Average Difference: -1.540 +/- 3.619 ppm DATA CS_STAT_INFO HA RMS: 0.531 ppm Count: 169 Average Difference: 0.178 +/- 0.502 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.987 ppm Count: 146 Average Difference: 2.592 +/- 1.491 ppm DATA CS_STAT_INFO CB RMS: 3.492 ppm Count: 160 Average Difference: 3.025 +/- 1.749 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 188 Average Difference: -0.102 +/- 0.642 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 114.260 4.604 RESID 219 (T): HA 5.281 5.281 4.302 0.979 RESID 219 (T): CA 58.257 58.257 63.619 -5.362 RESID 219 (T): CB 68.621 68.621 66.898 1.723 RESID 219 (T): H 8.401 8.401 8.277 0.124 RESID 220 (W): N 127.537 127.537 120.085 7.452 RESID 220 (W): CB 30.305 30.305 29.369 0.936 RESID 220 (W): H 9.110 9.110 8.505 0.605 RESID 221 (S): N 122.817 122.817 114.949 7.868 RESID 221 (S): HA 4.918 4.918 3.676 1.242 RESID 221 (S): CA 52.565 52.565 57.719 -5.154 RESID 221 (S): CB 61.639 61.639 63.097 -1.458 RESID 221 (S): H 7.608 7.608 8.452 -0.844 RESID 222 (G): N 110.307 110.307 110.972 -0.665 RESID 222 (G): CA 42.022 42.022 44.468 -2.446 RESID 222 (G): H 5.867 5.867 6.531 -0.664 RESID 223 (Q): N 120.227 120.227 116.178 4.049 RESID 223 (Q): HA 4.436 4.436 3.940 0.496 RESID 223 (Q): CA 51.100 51.100 55.874 -4.774 RESID 223 (Q): CB 27.570 27.570 26.874 0.696 RESID 223 (Q): H 8.123 8.123 7.658 0.465 RESID 224 (L): N 125.745 125.745 120.575 5.170 RESID 224 (L): HA 4.467 4.467 4.299 0.168 RESID 224 (L): CA 50.060 50.060 53.410 -3.350 RESID 224 (L): CB 36.893 36.893 41.181 -4.288 RESID 224 (L): H 8.683 8.683 7.606 1.077 RESID 225 (P): HA 4.277 4.277 4.804 -0.527 RESID 225 (P): CA 59.348 59.348 60.927 -1.579 RESID 225 (P): CB 31.332 31.332 31.476 -0.144 RESID 226 (P): HA 4.212 4.212 4.423 -0.211 RESID 226 (P): CA 59.552 59.552 63.306 -3.754 RESID 226 (P): CB 28.575 28.575 32.309 -3.734 RESID 227 (R): N 122.257 122.257 116.971 5.286 RESID 227 (R): HA 4.026 4.026 4.758 -0.732 RESID 227 (R): CA 51.800 51.800 55.543 -3.743 RESID 227 (R): CB 27.425 27.425 30.264 -2.839 RESID 227 (R): H 8.242 8.242 8.167 0.075 RESID 228 (N): N 122.350 122.350 116.787 5.563 RESID 228 (N): CB 36.230 36.230 38.826 -2.596 RESID 228 (N): H 8.118 8.118 8.022 0.096 RESID 229 (Y): N 121.595 121.595 118.418 3.177 RESID 229 (Y): CB 36.457 36.457 39.163 -2.706 RESID 229 (Y): H 7.980 7.980 7.609 0.371 RESID 230 (K): N 124.331 124.331 120.592 3.739 RESID 230 (K): H 8.493 8.493 8.525 -0.032 RESID 231 (N): CB 35.391 35.391 38.394 -3.003 RESID 232 (P): HA 3.959 3.959 4.515 -0.556 RESID 232 (P): CA 60.032 60.032 62.969 -2.937 RESID 233 (I): N 121.736 121.736 119.705 2.031 RESID 233 (I): HA 3.975 3.975 4.074 -0.099 RESID 233 (I): CA 56.870 56.870 60.136 -3.266 RESID 233 (I): CB 36.395 36.395 41.950 -5.555 RESID 233 (I): H 7.109 7.109 7.814 -0.705 RESID 234 (Y): N 127.901 127.901 122.725 5.176 RESID 234 (Y): HA 5.062 5.062 5.161 -0.099 RESID 234 (Y): CA 55.705 55.705 57.714 -2.009 RESID 234 (Y): CB 37.805 37.805 40.168 -2.363 RESID 234 (Y): H 9.341 9.341 8.827 0.514 RESID 235 (S): N 111.601 111.601 115.682 -4.081 RESID 235 (S): H 8.721 8.721 8.610 0.111 RESID 236 (C): N 124.914 124.914 118.813 6.101 RESID 236 (C): HA 4.154 4.154 4.617 -0.463 RESID 236 (C): CA 59.700 59.700 56.633 3.067 RESID 236 (C): CB 24.610 24.610 30.083 -5.473 RESID 236 (C): H 8.971 8.971 7.462 1.509 RESID 237 (K): N 122.800 122.800 120.048 2.752 RESID 237 (K): HA 4.304 4.304 4.245 0.059 RESID 237 (K): CA 51.609 51.609 58.177 -6.568 RESID 237 (K): H 8.362 8.362 8.625 -0.263 RESID 238 (V): N 121.559 121.559 120.382 1.177 RESID 238 (V): HA 5.234 5.234 4.603 0.631 RESID 238 (V): CB 33.107 33.107 35.306 -2.199 RESID 238 (V): H 8.880 8.880 7.847 1.033 RESID 239 (F): N 127.003 127.003 127.098 -0.095 RESID 239 (F): H 7.406 7.406 8.106 -0.700 RESID 240 (L): N 128.555 128.555 124.530 4.025 RESID 240 (L): HA 5.143 5.143 5.204 -0.061 RESID 240 (L): CA 49.556 49.556 53.761 -4.205 RESID 240 (L): CB 41.336 41.336 45.073 -3.737 RESID 240 (L): H 8.131 8.131 8.648 -0.517 RESID 241 (G): N 108.779 108.779 111.861 -3.082 RESID 241 (G): CA 41.260 41.260 45.960 -4.700 RESID 241 (G): H 9.078 9.078 8.358 0.720 RESID 242 (G): N 112.950 112.950 106.732 6.218 RESID 242 (G): CA 43.174 43.174 45.125 -1.951 RESID 242 (G): H 8.119 8.119 8.378 -0.259 RESID 243 (V): N 114.959 114.959 118.273 -3.314 RESID 243 (V): HA 3.950 3.950 4.378 -0.428 RESID 243 (V): CA 56.800 56.800 58.711 -1.911 RESID 243 (V): CB 28.034 28.034 31.568 -3.534 RESID 243 (V): H 7.480 7.480 7.185 0.295 RESID 244 (P): HA 3.801 3.801 4.494 -0.693 RESID 244 (P): CA 60.448 60.448 64.542 -4.094 RESID 245 (W): N 122.449 122.449 116.115 6.334 RESID 245 (W): HA 4.232 4.232 4.904 -0.672 RESID 245 (W): CA 55.336 55.336 56.290 -0.954 RESID 245 (W): CB 25.386 25.386 29.697 -4.311 RESID 245 (W): H 7.847 7.847 7.195 0.652 RESID 246 (D): N 116.494 116.494 123.128 -6.634 RESID 246 (D): HA 4.313 4.313 4.892 -0.579 RESID 246 (D): CA 49.500 49.500 54.639 -5.139 RESID 246 (D): CB 35.471 35.471 41.423 -5.952 RESID 246 (D): H 7.953 7.953 7.589 0.364 RESID 247 (I): N 122.767 122.767 119.457 3.310 RESID 247 (I): HA 4.058 4.058 4.410 -0.352 RESID 247 (I): CA 56.600 56.600 60.406 -3.806 RESID 247 (I): CB 36.332 36.332 37.147 -0.814 RESID 247 (I): H 7.077 7.077 8.363 -1.286 RESID 248 (T): N 112.724 112.724 111.007 1.717 RESID 248 (T): H 7.198 7.198 7.599 -0.401 RESID 249 (E): N 122.618 122.618 117.611 5.007 RESID 249 (E): HA 3.882 3.882 4.259 -0.377 RESID 249 (E): CA 58.000 58.000 57.061 0.939 RESID 249 (E): CB 27.030 27.030 28.459 -1.429 RESID 249 (E): H 9.308 9.308 8.716 0.592 RESID 250 (A): N 120.000 120.000 121.659 -1.659 RESID 250 (A): HA 4.008 4.008 4.155 -0.147 RESID 250 (A): CA 52.000 52.000 54.219 -2.219 RESID 250 (A): CB 15.057 15.057 18.426 -3.369 RESID 250 (A): H 8.484 8.484 8.087 0.397 RESID 251 (G): N 107.042 107.042 107.250 -0.208 RESID 251 (G): CA 44.257 44.257 47.204 -2.947 RESID 251 (G): H 7.841 7.841 7.810 0.031 RESID 252 (L): N 124.962 124.962 117.681 7.281 RESID 252 (L): HA 3.997 3.997 4.591 -0.594 RESID 252 (L): CA 55.660 55.660 56.638 -0.978 RESID 252 (L): CB 39.869 39.869 41.664 -1.795 RESID 252 (L): H 8.097 8.097 7.695 0.402 RESID 253 (V): N 121.233 121.233 120.259 0.974 RESID 253 (V): HA 3.403 3.403 2.767 0.636 RESID 253 (V): CA 64.418 64.418 65.446 -1.028 RESID 253 (V): CB 28.637 28.637 30.751 -2.114 RESID 253 (V): H 8.739 8.739 7.449 1.290 RESID 254 (N): N 116.255 116.255 117.000 -0.745 RESID 254 (N): HA 4.215 4.215 4.456 -0.241 RESID 254 (N): CA 53.200 53.200 55.201 -2.001 RESID 254 (N): CB 35.334 35.334 37.967 -2.633 RESID 254 (N): H 8.414 8.414 8.244 0.170 RESID 255 (T): N 115.375 115.375 114.154 1.221 RESID 255 (T): HA 3.776 3.776 4.292 -0.516 RESID 255 (T): CA 63.571 63.571 64.763 -1.192 RESID 255 (T): CB 66.152 66.152 69.582 -3.430 RESID 255 (T): H 7.546 7.546 7.327 0.219 RESID 256 (F): N 115.027 115.027 116.079 -1.052 RESID 256 (F): CB 37.505 37.505 39.148 -1.643 RESID 256 (F): H 7.652 7.652 7.007 0.645 RESID 257 (R): N 121.388 121.388 120.870 0.518 RESID 257 (R): HA 4.641 4.641 4.145 0.496 RESID 257 (R): CB 25.500 25.500 29.768 -4.268 RESID 257 (R): H 8.636 8.636 7.381 1.255 RESID 258 (V): N 116.444 116.444 118.638 -2.194 RESID 258 (V): HA 3.741 3.741 3.832 -0.091 RESID 258 (V): CA 60.412 60.412 64.886 -4.474 RESID 258 (V): CB 27.681 27.681 32.071 -4.390 RESID 258 (V): H 6.779 6.779 7.855 -1.076 RESID 259 (F): N 119.712 119.712 114.604 5.108 RESID 259 (F): HA 4.460 4.460 4.770 -0.310 RESID 259 (F): CB 35.648 35.648 39.341 -3.693 RESID 259 (F): H 7.583 7.583 7.488 0.095 RESID 260 (G): N 110.209 110.209 108.917 1.292 RESID 260 (G): CA 41.405 41.405 43.362 -1.957 RESID 260 (G): H 7.589 7.589 7.309 0.280 RESID 261 (S): N 113.085 113.085 115.951 -2.866 RESID 261 (S): HA 4.257 4.257 4.601 -0.344 RESID 261 (S): CA 57.130 57.130 57.496 -0.366 RESID 261 (S): CB 60.391 60.391 62.588 -2.197 RESID 261 (S): H 8.002 8.002 8.399 -0.397 RESID 262 (L): N 124.036 124.036 119.221 4.815 RESID 262 (L): CB 41.152 41.152 44.586 -3.433 RESID 262 (L): H 8.232 8.232 7.313 0.919 RESID 263 (S): N 114.139 114.139 113.399 0.740 RESID 263 (S): HA 4.404 4.404 4.616 -0.212 RESID 263 (S): CA 54.057 54.057 56.735 -2.678 RESID 263 (S): CB 62.986 62.986 65.574 -2.588 RESID 263 (S): H 8.018 8.018 7.773 0.245 RESID 264 (V): N 120.516 120.516 121.677 -1.161 RESID 264 (V): HA 4.607 4.607 5.056 -0.449 RESID 264 (V): CB 31.290 31.290 34.242 -2.952 RESID 264 (V): H 8.483 8.483 8.519 -0.036 RESID 265 (E): N 124.416 124.416 125.566 -1.150 RESID 265 (E): HA 4.359 4.359 4.946 -0.587 RESID 265 (E): CA 51.600 51.600 55.935 -4.335 RESID 265 (E): CB 31.000 31.000 33.957 -2.957 RESID 265 (E): H 8.766 8.766 8.630 0.136 RESID 268 (G): N 111.903 111.903 108.877 3.026 RESID 268 (G): H 8.817 8.817 8.413 0.404 RESID 269 (K): N 125.582 125.582 120.694 4.888 RESID 269 (K): HA 3.926 3.926 3.954 -0.028 RESID 269 (K): CA 55.757 55.757 56.594 -0.837 RESID 269 (K): H 7.822 7.822 7.842 -0.020 RESID 270 (D): N 116.649 116.649 119.483 -2.834 RESID 270 (D): HA 4.444 4.444 4.483 -0.039 RESID 270 (D): CA 50.535 50.535 54.828 -4.293 RESID 270 (D): CB 37.500 37.500 41.063 -3.563 RESID 270 (D): H 8.057 8.057 7.741 0.316 RESID 271 (G): N 109.457 109.457 114.195 -4.738 RESID 271 (G): CA 43.301 43.301 44.412 -1.111 RESID 271 (G): H 7.676 7.676 8.355 -0.679 RESID 272 (K): N 125.251 125.251 122.356 2.895 RESID 272 (K): HA 3.957 3.957 4.228 -0.271 RESID 272 (K): CA 54.500 54.500 56.021 -1.521 RESID 272 (K): CB 30.225 30.225 32.761 -2.536 RESID 272 (K): H 8.541 8.541 8.264 0.277 RESID 273 (H): N 117.100 117.100 116.383 0.717 RESID 273 (H): HA 5.104 5.104 4.490 0.614 RESID 273 (H): CA 50.422 50.422 55.428 -5.006 RESID 273 (H): CB 27.157 27.157 28.731 -1.574 RESID 273 (H): H 8.300 8.300 8.338 -0.038 RESID 274 (P): CB 29.097 29.097 31.998 -2.901 RESID 275 (R): N 119.291 119.291 113.539 5.752 RESID 275 (R): HA 4.483 4.483 4.383 0.100 RESID 275 (R): CB 28.772 28.772 28.503 0.269 RESID 275 (R): H 8.462 8.462 7.962 0.500 RESID 276 (C): N 118.200 118.200 120.464 -2.264 RESID 276 (C): CB 26.419 26.419 26.707 -0.288 RESID 276 (C): H 7.761 7.761 7.985 -0.224 RESID 277 (P): HA 4.109 4.109 4.618 -0.509 RESID 277 (P): CA 60.725 60.725 61.849 -1.124 RESID 279 (K): N 118.721 118.721 120.727 -2.006 RESID 279 (K): CB 30.831 30.831 32.738 -1.907 RESID 279 (K): H 7.631 7.631 7.601 0.030 RESID 280 (G): N 107.027 107.027 109.474 -2.447 RESID 280 (G): H 7.666 7.666 8.782 -1.116 RESID 281 (Y): N 116.436 116.436 116.136 0.300 RESID 281 (Y): HA 5.322 5.322 5.380 -0.058 RESID 281 (Y): CA 52.118 52.118 55.131 -3.013 RESID 281 (Y): CB 38.957 38.957 40.918 -1.961 RESID 281 (Y): H 6.933 6.933 7.181 -0.248 RESID 282 (V): N 113.158 113.158 112.789 0.369 RESID 282 (V): CB 32.278 32.278 34.902 -2.624 RESID 282 (V): H 8.070 8.070 8.488 -0.418 RESID 283 (Y): N 117.748 117.748 117.123 0.625 RESID 283 (Y): CB 38.000 38.000 41.279 -3.279 RESID 283 (Y): H 8.730 8.730 7.916 0.814 RESID 284 (L): N 120.239 120.239 121.201 -0.962 RESID 284 (L): CB 39.032 39.032 45.177 -6.145 RESID 284 (L): H 8.609 8.609 9.176 -0.567 RESID 285 (V): N 122.272 122.272 117.478 4.794 RESID 285 (V): HA 3.995 3.995 4.570 -0.575 RESID 285 (V): CA 58.300 58.300 61.015 -2.715 RESID 285 (V): CB 28.109 28.109 34.846 -6.737 RESID 285 (V): H 8.476 8.476 8.732 -0.256 RESID 286 (F): N 128.522 128.522 125.089 3.433 RESID 286 (F): CB 36.752 36.752 39.565 -2.812 RESID 286 (F): H 8.632 8.632 8.414 0.218 RESID 287 (E): N 120.283 120.283 120.374 -0.091 RESID 287 (E): HA 3.922 3.922 4.216 -0.294 RESID 287 (E): CA 56.105 56.105 56.844 -0.739 RESID 287 (E): CB 27.479 27.479 31.436 -3.958 RESID 287 (E): H 7.759 7.759 8.508 -0.749 RESID 288 (L): N 116.969 116.969 115.187 1.782 RESID 288 (L): HA 4.698 4.698 4.083 0.615 RESID 288 (L): CB 42.332 42.332 40.017 2.315 RESID 288 (L): H 8.334 8.334 8.700 -0.366 RESID 289 (E): N 126.093 126.093 115.922 10.171 RESID 289 (E): HA 3.700 3.700 4.615 -0.915 RESID 289 (E): CA 57.392 57.392 57.107 0.285 RESID 289 (E): CB 25.459 25.459 31.655 -6.196 RESID 289 (E): H 8.531 8.531 8.703 -0.172 RESID 290 (K): N 117.668 117.668 119.886 -2.218 RESID 290 (K): HA 3.767 3.767 4.307 -0.540 RESID 290 (K): CA 55.988 55.988 59.121 -3.133 RESID 290 (K): CB 28.619 28.619 32.657 -4.038 RESID 290 (K): H 8.156 8.156 8.611 -0.455 RESID 291 (S): N 116.698 116.698 116.979 -0.281 RESID 291 (S): HA 3.907 3.907 4.379 -0.472 RESID 291 (S): CA 58.720 58.720 61.736 -3.016 RESID 291 (S): CB 60.000 60.000 63.430 -3.430 RESID 291 (S): H 7.469 7.469 8.696 -1.227 RESID 292 (V): N 121.069 121.069 123.001 -1.932 RESID 292 (V): HA 2.578 2.578 3.513 -0.935 RESID 292 (V): CA 63.360 63.360 65.738 -2.378 RESID 292 (V): CB 28.330 28.330 31.621 -3.291 RESID 292 (V): H 6.979 6.979 7.930 -0.951 RESID 293 (R): N 117.043 117.043 118.458 -1.415 RESID 293 (R): HA 3.327 3.327 3.963 -0.636 RESID 293 (R): CA 57.064 57.064 59.753 -2.689 RESID 293 (R): CB 26.557 26.557 29.938 -3.381 RESID 293 (R): H 6.697 6.697 7.660 -0.963 RESID 294 (S): N 115.787 115.787 113.852 1.935 RESID 294 (S): HA 4.024 4.024 4.234 -0.210 RESID 294 (S): CA 58.715 58.715 60.840 -2.126 RESID 294 (S): CB 59.891 59.891 62.915 -3.024 RESID 294 (S): H 7.754 7.754 7.570 0.184 RESID 295 (L): N 125.452 125.452 120.592 4.860 RESID 295 (L): HA 2.587 2.587 4.021 -1.434 RESID 295 (L): CA 54.505 54.505 57.884 -3.379 RESID 295 (L): CB 37.195 37.195 41.910 -4.715 RESID 295 (L): H 7.498 7.498 8.380 -0.882 RESID 296 (L): N 117.897 117.897 111.821 6.076 RESID 296 (L): HA 3.615 3.615 4.190 -0.575 RESID 296 (L): CA 55.000 55.000 55.341 -0.341 RESID 296 (L): CB 36.579 36.579 40.363 -3.784 RESID 296 (L): H 7.912 7.912 7.204 0.708 RESID 297 (Q): N 117.700 117.700 115.620 2.080 RESID 297 (Q): HA 4.035 4.035 4.287 -0.252 RESID 297 (Q): CA 55.067 55.067 56.246 -1.179 RESID 297 (Q): CB 25.551 25.551 29.485 -3.934 RESID 297 (Q): H 7.425 7.425 7.387 0.038 RESID 298 (A): N 121.364 121.364 121.575 -0.211 RESID 298 (A): HA 4.517 4.517 4.456 0.061 RESID 298 (A): CA 49.605 49.605 52.489 -2.884 RESID 298 (A): CB 17.166 17.166 19.770 -2.604 RESID 298 (A): H 7.457 7.457 7.248 0.209 RESID 299 (C): N 117.683 117.683 118.164 -0.481 RESID 299 (C): HA 4.891 4.891 4.346 0.545 RESID 299 (C): H 7.300 7.300 7.595 -0.295 RESID 300 (S): N 118.007 118.007 116.204 1.803 RESID 300 (S): CB 61.478 61.478 64.189 -2.711 RESID 300 (S): H 9.383 9.383 8.453 0.930 RESID 301 (H): N 120.843 120.843 123.053 -2.210 RESID 301 (H): HA 4.989 4.989 5.041 -0.052 RESID 301 (H): CA 52.766 52.766 55.191 -2.425 RESID 301 (H): CB 28.152 28.152 33.389 -5.237 RESID 301 (H): H 8.381 8.381 8.661 -0.280 RESID 302 (D): N 125.287 125.287 123.521 1.766 RESID 302 (D): HA 4.817 4.817 4.825 -0.008 RESID 302 (D): CA 48.413 48.413 52.006 -3.593 RESID 302 (D): CB 38.405 38.405 43.901 -5.496 RESID 302 (D): H 8.505 8.505 7.676 0.829 RESID 303 (P): HA 4.278 4.278 4.558 -0.280 RESID 303 (P): CA 60.652 60.652 63.098 -2.446 RESID 303 (P): CB 29.066 29.066 31.065 -1.999 RESID 304 (L): N 120.962 120.962 115.852 5.110 RESID 304 (L): HA 4.224 4.224 4.188 0.036 RESID 304 (L): CA 51.800 51.800 55.262 -3.462 RESID 304 (L): CB 38.729 38.729 40.548 -1.819 RESID 304 (L): H 8.142 8.142 7.118 1.024 RESID 305 (S): N 117.041 117.041 116.737 0.304 RESID 305 (S): CB 60.600 60.600 63.617 -3.017 RESID 305 (S): H 7.552 7.552 7.924 -0.372 RESID 306 (P): HA 4.289 4.289 4.569 -0.280 RESID 306 (P): CA 61.348 61.348 64.023 -2.675 RESID 306 (P): CB 28.936 28.936 32.288 -3.352 RESID 307 (D): N 117.212 117.212 117.405 -0.193 RESID 307 (D): HA 4.448 4.448 4.614 -0.166 RESID 307 (D): CA 51.351 51.351 54.521 -3.170 RESID 307 (D): CB 38.105 38.105 42.521 -4.416 RESID 307 (D): H 7.952 7.952 8.031 -0.079 RESID 308 (G): N 108.572 108.572 107.179 1.393 RESID 308 (G): CA 43.120 43.120 45.190 -2.070 RESID 308 (G): H 7.953 7.953 7.756 0.197 RESID 309 (L): N 121.447 121.447 117.435 4.012 RESID 309 (L): HA 4.311 4.311 4.660 -0.349 RESID 309 (L): CA 51.650 51.650 53.933 -2.283 RESID 309 (L): CB 39.532 39.532 43.648 -4.116 RESID 309 (L): H 7.780 7.780 7.552 0.228 RESID 310 (S): N 116.971 116.971 114.021 2.950 RESID 310 (S): HA 4.406 4.406 4.741 -0.335 RESID 310 (S): CA 55.048 55.048 57.263 -2.215 RESID 310 (S): CB 61.180 61.180 66.203 -5.023 RESID 310 (S): H 8.039 8.039 8.269 -0.230 RESID 311 (E): N 122.896 122.896 119.494 3.402 RESID 311 (E): CB 29.305 29.305 33.038 -3.732 RESID 311 (E): H 8.209 8.209 7.881 0.328 RESID 312 (Y): N 122.736 122.736 117.602 5.134 RESID 312 (Y): HA 5.114 5.114 4.877 0.237 RESID 312 (Y): CA 54.166 54.166 56.453 -2.287 RESID 312 (Y): CB 37.905 37.905 40.616 -2.711 RESID 312 (Y): H 8.540 8.540 7.720 0.820 RESID 313 (Y): N 118.915 118.915 117.115 1.800 RESID 313 (Y): HA 5.110 5.110 5.546 -0.436 RESID 313 (Y): CA 54.492 54.492 56.785 -2.293 RESID 313 (Y): H 8.616 8.616 8.965 -0.349 RESID 314 (F): N 125.367 125.367 118.808 6.559 RESID 314 (F): HA 5.546 5.546 4.970 0.576 RESID 314 (F): CA 54.083 54.083 56.452 -2.369 RESID 314 (F): H 9.480 9.480 9.107 0.373 RESID 315 (K): N 127.412 127.412 120.393 7.019 RESID 315 (K): HA 4.969 4.969 4.659 0.310 RESID 315 (K): CA 53.717 53.717 54.443 -0.726 RESID 315 (K): CB 30.210 30.210 34.784 -4.574 RESID 315 (K): H 7.404 7.404 6.999 0.405 RESID 316 (M): N 122.537 122.537 117.779 4.758 RESID 316 (M): CB 33.595 33.595 33.020 0.575 RESID 316 (M): H 8.668 8.668 8.568 0.100 RESID 317 (S): N 115.991 115.991 117.867 -1.876 RESID 317 (S): HA 4.811 4.811 4.521 0.290 RESID 317 (S): CA 54.400 54.400 58.210 -3.810 RESID 317 (S): CB 62.700 62.700 63.911 -1.211 RESID 317 (S): H 8.261 8.261 8.136 0.125 RESID 318 (S): N 119.351 119.351 120.334 -0.983 RESID 318 (S): H 8.712 8.712 8.686 0.026 RESID 320 (R): N 116.241 116.241 116.701 -0.460 RESID 320 (R): HA 4.173 4.173 4.153 0.020 RESID 320 (R): CA 53.343 53.343 57.956 -4.613 RESID 320 (R): CB 26.678 26.678 30.718 -4.040 RESID 320 (R): H 8.467 8.467 8.136 0.331 RESID 321 (M): N 119.464 119.464 113.458 6.006 RESID 321 (M): CB 30.305 30.305 35.039 -4.734 RESID 321 (M): H 7.657 7.657 7.817 -0.160 RESID 322 (R): N 123.100 123.100 118.580 4.520 RESID 322 (R): H 8.239 8.239 7.897 0.342 RESID 323 (C): N 119.900 119.900 119.310 0.590 RESID 323 (C): HA 4.062 4.062 4.838 -0.776 RESID 323 (C): CA 55.848 55.848 58.043 -2.195 RESID 323 (C): CB 24.344 24.344 28.690 -4.346 RESID 323 (C): H 8.335 8.335 8.560 -0.225 RESID 324 (K): N 126.400 126.400 125.800 0.600 RESID 324 (K): HA 4.339 4.339 4.520 -0.181 RESID 324 (K): CA 51.770 51.770 55.740 -3.970 RESID 324 (K): CB 31.952 31.952 35.228 -3.276 RESID 324 (K): H 8.687 8.687 8.332 0.355 RESID 325 (E): N 126.339 126.339 126.721 -0.382 RESID 325 (E): CB 27.457 27.457 30.826 -3.369 RESID 325 (E): H 8.612 8.612 8.610 0.002 RESID 326 (V): N 124.540 124.540 124.363 0.177 RESID 326 (V): HA 4.598 4.598 4.463 0.135 RESID 326 (V): CB 31.062 31.062 36.608 -5.546 RESID 326 (V): H 9.125 9.125 8.968 0.157 RESID 327 (Q): N 126.554 126.554 124.265 2.289 RESID 327 (Q): CB 26.648 26.648 31.063 -4.415 RESID 327 (Q): H 8.843 8.843 8.136 0.707 RESID 328 (V): N 128.378 128.378 119.196 9.182 RESID 328 (V): CB 28.740 28.740 35.168 -6.428 RESID 328 (V): H 8.404 8.404 8.562 -0.158 RESID 329 (I): N 127.033 127.033 123.142 3.891 RESID 329 (I): HA 5.034 5.034 4.620 0.414 RESID 329 (I): CB 35.900 35.900 41.286 -5.386 RESID 329 (I): H 9.475 9.475 7.655 1.820 RESID 330 (P): HA 5.209 5.209 4.670 0.539 RESID 330 (P): CA 59.600 59.600 61.920 -2.320 RESID 331 (W): N 120.805 120.805 121.461 -0.656 RESID 331 (W): CB 29.589 29.589 30.496 -0.907 RESID 331 (W): H 10.250 10.250 8.238 2.012 RESID 332 (V): N 130.500 130.500 126.994 3.506 RESID 332 (V): HA 4.886 4.886 4.662 0.224 RESID 332 (V): CA 57.871 57.871 60.467 -2.596 RESID 332 (V): CB 28.900 28.900 33.828 -4.928 RESID 332 (V): H 7.842 7.842 8.099 -0.257 RESID 333 (L): N 125.955 125.955 127.640 -1.685 RESID 333 (L): HA 4.080 4.080 4.164 -0.084 RESID 333 (L): CA 55.500 55.500 57.995 -2.495 RESID 333 (L): CB 37.573 37.573 42.034 -4.461 RESID 333 (L): H 8.452 8.452 9.127 -0.675 RESID 334 (A): N 120.741 120.741 118.372 2.369 RESID 334 (A): HA 4.096 4.096 4.021 0.075 RESID 334 (A): CA 51.210 51.210 53.170 -1.960 RESID 334 (A): CB 15.908 15.908 17.860 -1.952 RESID 334 (A): H 7.952 7.952 8.434 -0.482 RESID 335 (D): N 116.263 116.263 115.687 0.576 RESID 335 (D): HA 4.921 4.921 4.781 0.140 RESID 335 (D): CA 52.320 52.320 54.765 -2.445 RESID 335 (D): H 7.677 7.677 8.264 -0.587 RESID 336 (S): N 113.949 113.949 113.506 0.443 RESID 336 (S): CB 61.415 61.415 66.260 -4.845 RESID 336 (S): H 7.891 7.891 8.183 -0.292 RESID 337 (N): N 117.100 117.100 120.043 -2.943 RESID 337 (N): HA 5.250 5.250 5.291 -0.041 RESID 337 (N): CA 50.433 50.433 53.290 -2.857 RESID 337 (N): CB 41.491 41.491 42.930 -1.439 RESID 337 (N): H 7.434 7.434 7.690 -0.256 RESID 338 (F): N 121.800 121.800 121.680 0.120 RESID 338 (F): CB 38.609 38.609 43.174 -4.565 RESID 338 (F): H 8.619 8.619 8.900 -0.281 RESID 339 (V): N 127.256 127.256 124.562 2.694 RESID 339 (V): HA 4.056 4.056 4.200 -0.144 RESID 339 (V): CA 57.700 57.700 60.599 -2.899 RESID 339 (V): CB 30.120 30.120 35.230 -5.110 RESID 339 (V): H 7.764 7.764 7.607 0.157 RESID 340 (R): N 126.521 126.521 126.258 0.263 RESID 340 (R): HA 3.806 3.806 4.376 -0.570 RESID 340 (R): CA 54.556 54.556 56.383 -1.827 RESID 340 (R): CB 28.252 28.252 31.940 -3.688 RESID 340 (R): H 7.732 7.732 8.400 -0.668 RESID 341 (S): N 112.448 112.448 115.278 -2.830 RESID 341 (S): HA 4.809 4.809 4.778 0.031 RESID 341 (S): CA 51.743 51.743 54.983 -3.240 RESID 341 (S): CB 61.450 61.450 64.190 -2.740 RESID 341 (S): H 7.501 7.501 7.627 -0.126 RESID 342 (P): HA 4.146 4.146 4.592 -0.446 RESID 342 (P): CA 60.820 60.820 63.109 -2.289 RESID 342 (P): CB 29.078 29.078 31.437 -2.359 RESID 343 (S): N 113.854 113.854 115.632 -1.778 RESID 343 (S): HA 4.182 4.182 4.681 -0.499 RESID 343 (S): CA 55.912 55.912 56.408 -0.496 RESID 343 (S): CB 57.500 57.500 64.909 -7.409 RESID 343 (S): H 8.012 8.012 7.393 0.619 RESID 344 (Q): HA 3.729 3.729 4.295 -0.566 RESID 344 (Q): CA 54.023 54.023 55.675 -1.652 RESID 345 (R): N 122.400 122.400 120.877 1.523 RESID 345 (R): HA 4.128 4.128 4.110 0.018 RESID 345 (R): CA 52.652 52.652 56.790 -4.138 RESID 345 (R): CB 28.152 28.152 30.638 -2.486 RESID 345 (R): H 8.146 8.146 7.952 0.194 RESID 346 (L): N 126.187 126.187 122.881 3.306 RESID 346 (L): HA 4.087 4.087 4.448 -0.361 RESID 346 (L): CA 50.752 50.752 54.506 -3.754 RESID 346 (L): CB 37.727 37.727 44.994 -7.267 RESID 346 (L): H 8.394 8.394 7.975 0.419 RESID 347 (D): N 125.035 125.035 122.244 2.791 RESID 347 (D): HA 3.891 3.891 4.927 -1.036 RESID 347 (D): CA 48.457 48.457 52.088 -3.631 RESID 347 (D): CB 39.439 39.439 41.826 -2.387 RESID 347 (D): H 7.647 7.647 8.436 -0.789 RESID 348 (P): HA 4.007 4.007 4.552 -0.545 RESID 348 (P): CA 62.347 62.347 63.491 -1.144 RESID 349 (S): N 113.510 113.510 115.380 -1.870 RESID 349 (S): HA 4.175 4.175 4.327 -0.152 RESID 349 (S): CA 57.172 57.172 59.515 -2.343 RESID 349 (S): H 8.291 8.291 7.705 0.586 RESID 350 (R): N 120.040 120.040 121.835 -1.795 RESID 350 (R): HA 3.622 3.622 4.572 -0.950 RESID 350 (R): CA 51.600 51.600 55.348 -3.748 RESID 350 (R): CB 27.914 27.914 31.636 -3.722 RESID 350 (R): H 7.203 7.203 7.410 -0.207 RESID 351 (T): N 118.200 118.200 114.125 4.075 RESID 351 (T): HA 4.510 4.510 5.367 -0.857 RESID 351 (T): CA 58.805 58.805 59.568 -0.763 RESID 351 (T): CB 67.675 67.675 72.114 -4.439 RESID 351 (T): H 7.157 7.157 7.913 -0.756 RESID 352 (V): N 118.051 118.051 114.582 3.469 RESID 352 (V): HA 5.066 5.066 4.255 0.811 RESID 352 (V): CA 55.550 55.550 59.370 -3.820 RESID 352 (V): CB 30.362 30.362 35.121 -4.759 RESID 352 (V): H 9.381 9.381 7.916 1.465 RESID 353 (F): N 124.450 124.450 122.842 1.608 RESID 353 (F): HA 4.925 4.925 5.656 -0.731 RESID 353 (F): CA 53.600 53.600 56.746 -3.146 RESID 353 (F): CB 38.992 38.992 42.606 -3.614 RESID 353 (F): H 9.310 9.310 9.170 0.140 RESID 354 (V): N 126.588 126.588 125.270 1.318 RESID 354 (V): CB 29.794 29.794 35.905 -6.111 RESID 354 (V): H 8.226 8.226 8.109 0.117 RESID 355 (G): N 113.064 113.064 112.554 0.510 RESID 355 (G): CA 40.400 40.400 44.503 -4.103 RESID 355 (G): H 8.953 8.953 8.249 0.704 RESID 356 (A): N 119.100 119.100 121.181 -2.081 RESID 356 (A): HA 3.867 3.867 3.980 -0.113 RESID 356 (A): CA 49.376 49.376 52.739 -3.364 RESID 356 (A): CB 13.912 13.912 17.301 -3.389 RESID 356 (A): H 8.297 8.297 8.551 -0.254 RESID 357 (L): N 114.579 114.579 118.603 -4.024 RESID 357 (L): HA 3.568 3.568 4.414 -0.846 RESID 357 (L): CA 52.572 52.572 53.775 -1.203 RESID 357 (L): CB 39.000 39.000 42.532 -3.532 RESID 357 (L): H 7.797 7.797 7.854 -0.057 RESID 359 (G): N 116.445 116.445 107.009 9.436 RESID 359 (G): CA 43.900 43.900 45.579 -1.679 RESID 359 (G): H 8.041 8.041 8.516 -0.475 RESID 360 (M): N 119.793 119.793 118.206 1.587 RESID 360 (M): CB 29.357 29.357 33.107 -3.750 RESID 360 (M): H 9.831 9.831 7.483 2.348 RESID 361 (L): N 118.702 118.702 124.983 -6.281 RESID 361 (L): CB 39.959 39.959 40.255 -0.296 RESID 361 (L): H 7.428 7.428 7.871 -0.443 RESID 362 (N): N 117.397 117.397 121.831 -4.434 RESID 362 (N): CB 36.157 36.157 39.496 -3.340 RESID 362 (N): H 7.258 7.258 7.673 -0.415 RESID 363 (A): N 122.300 122.300 120.893 1.407 RESID 363 (A): CB 14.500 14.500 18.692 -4.192 RESID 363 (A): H 8.303 8.303 8.764 -0.461 RESID 364 (E): N 119.315 119.315 118.421 0.894 RESID 364 (E): HA 2.756 2.756 4.191 -1.435 RESID 364 (E): CA 56.290 56.290 58.198 -1.908 RESID 364 (E): CB 24.819 24.819 29.467 -4.648 RESID 364 (E): H 8.105 8.105 8.231 -0.126 RESID 365 (A): N 120.919 120.919 122.875 -1.956 RESID 365 (A): HA 3.507 3.507 4.252 -0.745 RESID 365 (A): CA 52.305 52.305 54.489 -2.184 RESID 365 (A): CB 16.307 16.307 18.557 -2.250 RESID 365 (A): H 7.828 7.828 8.045 -0.217 RESID 366 (L): N 117.679 117.679 119.894 -2.215 RESID 366 (L): HA 3.515 3.515 3.954 -0.439 RESID 366 (L): CA 54.761 54.761 57.562 -2.801 RESID 366 (L): CB 39.200 39.200 41.962 -2.762 RESID 366 (L): H 7.688 7.688 8.069 -0.381 RESID 367 (A): N 117.600 117.600 119.920 -2.320 RESID 367 (A): HA 3.534 3.534 3.602 -0.068 RESID 367 (A): CA 51.844 51.844 54.411 -2.567 RESID 367 (A): CB 15.450 15.450 17.044 -1.594 RESID 367 (A): H 7.969 7.969 7.555 0.414 RESID 368 (A): N 121.177 121.177 121.472 -0.295 RESID 368 (A): HA 3.716 3.716 4.038 -0.322 RESID 368 (A): CA 52.237 52.237 54.859 -2.622 RESID 368 (A): CB 14.735 14.735 18.194 -3.459 RESID 368 (A): H 7.736 7.736 7.462 0.274 RESID 369 (I): N 118.905 118.905 118.500 0.405 RESID 369 (I): HA 2.305 2.305 3.474 -1.169 RESID 369 (I): CA 61.408 61.408 65.005 -3.597 RESID 369 (I): CB 35.174 35.174 37.943 -2.769 RESID 369 (I): H 7.819 7.819 7.377 0.442 RESID 370 (L): N 115.991 115.991 117.965 -1.974 RESID 370 (L): HA 3.921 3.921 3.850 0.071 RESID 370 (L): CA 56.305 56.305 56.986 -0.681 RESID 370 (L): H 7.463 7.463 7.427 0.036 RESID 371 (N): N 121.551 121.551 116.996 4.555 RESID 371 (N): HA 4.151 4.151 4.588 -0.437 RESID 371 (N): CA 55.000 55.000 55.945 -0.945 RESID 371 (N): H 8.662 8.662 8.535 0.127 RESID 372 (D): N 122.300 122.300 118.668 3.632 RESID 372 (D): HA 4.279 4.279 4.839 -0.560 RESID 372 (D): CA 54.200 54.200 55.351 -1.151 RESID 372 (D): CB 37.511 37.511 41.867 -4.356 RESID 372 (D): H 8.388 8.388 7.711 0.677 RESID 373 (L): N 115.880 115.880 118.742 -2.862 RESID 373 (L): HA 3.859 3.859 4.243 -0.384 RESID 373 (L): CA 53.800 53.800 55.617 -1.817 RESID 373 (L): CB 38.730 38.730 42.341 -3.611 RESID 373 (L): H 7.095 7.095 7.279 -0.184 RESID 374 (F): N 115.377 115.377 115.739 -0.362 RESID 374 (F): HA 4.155 4.155 4.658 -0.503 RESID 374 (F): CA 54.750 54.750 56.647 -1.897 RESID 374 (F): H 8.142 8.142 7.317 0.825 RESID 375 (G): N 111.480 111.480 107.704 3.776 RESID 375 (G): CA 41.382 41.382 45.836 -4.454 RESID 375 (G): H 8.154 8.154 7.874 0.280 RESID 376 (G): N 99.757 99.757 107.866 -8.109 RESID 376 (G): CA 44.360 44.360 45.008 -0.648 RESID 376 (G): H 7.762 7.762 8.100 -0.338 RESID 377 (V): N 120.698 120.698 120.922 -0.224 RESID 377 (V): HA 3.596 3.596 4.550 -0.954 RESID 377 (V): CA 62.152 62.152 61.481 0.671 RESID 377 (V): CB 29.000 29.000 35.877 -6.877 RESID 377 (V): H 8.092 8.092 8.037 0.055 RESID 378 (V): N 120.667 120.667 119.612 1.055 RESID 378 (V): HA 4.344 4.344 4.540 -0.196 RESID 378 (V): CA 58.652 58.652 62.041 -3.389 RESID 378 (V): CB 30.509 30.509 35.387 -4.878 RESID 378 (V): H 8.678 8.678 8.210 0.468 RESID 379 (Y): N 123.434 123.434 119.294 4.140 RESID 379 (Y): HA 5.514 5.514 5.133 0.381 RESID 379 (Y): CA 53.800 53.800 57.237 -3.438 RESID 379 (Y): CB 40.805 40.805 42.224 -1.419 RESID 379 (Y): H 7.306 7.306 7.868 -0.562 RESID 380 (A): N 128.804 128.804 122.983 5.821 RESID 380 (A): HA 4.768 4.768 4.465 0.303 RESID 380 (A): CA 48.025 48.025 51.779 -3.754 RESID 380 (A): CB 21.650 21.650 22.432 -0.782 RESID 380 (A): H 8.063 8.063 7.925 0.138 RESID 381 (G): N 107.523 107.523 107.271 0.252 RESID 381 (G): CA 41.262 41.262 44.902 -3.640 RESID 381 (G): H 8.706 8.706 8.371 0.335 RESID 382 (I): HA 4.034 4.034 4.048 -0.014 RESID 382 (I): CA 55.952 55.952 60.160 -4.208 RESID 382 (I): CB 35.752 35.752 38.492 -2.740 RESID 383 (D): N 128.890 128.890 126.738 2.152 RESID 383 (D): HA 4.123 4.123 4.756 -0.633 RESID 383 (D): CA 55.300 55.300 52.616 2.684 RESID 383 (D): CB 37.305 37.305 40.329 -3.024 RESID 383 (D): H 8.729 8.729 8.718 0.011 RESID 384 (T): N 112.389 112.389 113.774 -1.385 RESID 384 (T): HA 4.715 4.715 4.191 0.524 RESID 384 (T): CA 56.409 56.409 62.106 -5.697 RESID 384 (T): CB 70.248 70.248 69.395 0.853 RESID 384 (T): H 8.346 8.346 7.562 0.784 RESID 385 (D): N 121.391 121.391 122.253 -0.862 RESID 385 (D): CB 38.550 38.550 40.909 -2.359 RESID 385 (D): H 8.505 8.505 8.423 0.082 RESID 386 (K): CB 28.178 28.178 31.362 -3.184 RESID 387 (H): N 119.636 119.636 116.732 2.904 RESID 387 (H): HA 4.010 4.010 4.247 -0.237 RESID 387 (H): CA 53.600 53.600 56.651 -3.051 RESID 387 (H): H 8.032 8.032 8.675 -0.643 RESID 388 (K): N 119.631 119.631 119.050 0.581 RESID 388 (K): CB 26.532 26.532 33.238 -6.706 RESID 388 (K): H 8.722 8.722 8.031 0.691 RESID 389 (Y): N 122.155 122.155 117.102 5.053 RESID 389 (Y): CB 39.577 39.577 36.415 3.162 RESID 389 (Y): H 8.009 8.009 8.187 -0.178 RESID 390 (P): CB 30.051 30.051 32.839 -2.788 RESID 391 (I): N 113.592 113.592 117.903 -4.311 RESID 391 (I): HA 4.144 4.144 3.917 0.227 RESID 391 (I): CA 60.021 60.021 61.853 -1.832 RESID 391 (I): H 7.308 7.308 8.659 -1.351 RESID 392 (G): N 110.863 110.863 106.108 4.755 RESID 392 (G): CA 43.165 43.165 44.514 -1.349 RESID 392 (G): H 8.098 8.098 8.554 -0.456 RESID 393 (S): N 111.682 111.682 113.949 -2.267 RESID 393 (S): HA 5.218 5.218 5.394 -0.176 RESID 393 (S): CA 53.762 53.762 57.356 -3.594 RESID 393 (S): CB 64.965 64.965 65.800 -0.835 RESID 393 (S): H 7.053 7.053 7.577 -0.524 RESID 394 (G): N 110.075 110.075 107.933 2.142 RESID 394 (G): CA 42.752 42.752 45.741 -2.989 RESID 394 (G): H 8.951 8.951 7.814 1.137 RESID 395 (R): N 120.028 120.028 117.190 2.838 RESID 395 (R): HA 5.496 5.496 5.692 -0.196 RESID 395 (R): CA 51.392 51.392 54.820 -3.428 RESID 395 (R): CB 31.181 31.181 35.126 -3.945 RESID 395 (R): H 9.049 9.049 9.107 -0.058 RESID 396 (V): N 119.901 119.901 118.772 1.129 RESID 396 (V): HA 5.513 5.513 4.354 1.159 RESID 396 (V): CA 58.482 58.482 60.542 -2.060 RESID 396 (V): CB 32.700 32.700 36.304 -3.604 RESID 396 (V): H 8.331 8.331 8.157 0.174 RESID 397 (T): N 124.626 124.626 124.246 0.380 RESID 397 (T): CB 67.965 67.965 70.461 -2.496 RESID 397 (T): H 8.740 8.740 8.655 0.085 RESID 398 (F): N 126.000 126.000 124.135 1.865 RESID 398 (F): HA 5.518 5.518 4.795 0.723 RESID 398 (F): CA 53.898 53.898 57.272 -3.374 RESID 398 (F): CB 40.472 40.472 41.836 -1.364 RESID 398 (F): H 8.710 8.710 7.832 0.878 RESID 399 (N): N 116.947 116.947 119.042 -2.095 RESID 399 (N): CB 35.503 35.503 39.338 -3.835 RESID 399 (N): H 9.754 9.754 8.697 1.057 RESID 400 (N): N 112.569 112.569 117.104 -4.535 RESID 400 (N): HA 4.885 4.885 4.872 0.013 RESID 400 (N): CA 49.692 49.692 52.586 -2.894 RESID 400 (N): H 7.368 7.368 7.762 -0.394 RESID 401 (Q): N 123.400 123.400 118.096 5.304 RESID 401 (Q): H 9.082 9.082 8.676 0.406 RESID 402 (R): N 121.621 121.621 118.809 2.812 RESID 402 (R): HA 3.858 3.858 4.049 -0.191 RESID 402 (R): CA 57.262 57.262 58.413 -1.151 RESID 402 (R): CB 26.200 26.200 28.982 -2.782 RESID 402 (R): H 8.166 8.166 8.436 -0.270 RESID 403 (S): N 118.874 118.874 114.211 4.663 RESID 403 (S): HA 3.747 3.747 3.078 0.669 RESID 403 (S): CA 59.848 59.848 59.940 -0.092 RESID 403 (S): H 8.757 8.757 7.539 1.218 RESID 404 (Y): N 118.993 118.993 123.762 -4.769 RESID 404 (Y): HA 3.000 3.000 3.910 -0.910 RESID 404 (Y): CA 57.800 57.800 61.285 -3.485 RESID 404 (Y): H 6.176 6.176 7.284 -1.108 RESID 405 (L): N 118.789 118.789 115.953 2.836 RESID 405 (L): HA 3.465 3.465 3.997 -0.532 RESID 405 (L): CA 54.157 54.157 56.846 -2.689 RESID 405 (L): CB 38.543 38.543 40.669 -2.126 RESID 405 (L): H 8.307 8.307 7.621 0.686 RESID 406 (K): N 121.409 121.409 120.348 1.061 RESID 406 (K): HA 3.671 3.671 4.164 -0.493 RESID 406 (K): CA 56.362 56.362 58.728 -2.366 RESID 406 (K): CB 29.700 29.700 32.336 -2.636 RESID 406 (K): H 7.951 7.951 7.433 0.518 RESID 407 (A): N 124.066 124.066 121.389 2.677 RESID 407 (A): HA 2.378 2.378 4.404 -2.026 RESID 407 (A): CA 51.505 51.505 54.808 -3.303 RESID 407 (A): CB 15.504 15.504 18.433 -2.929 RESID 407 (A): H 6.959 6.959 7.496 -0.537 RESID 408 (V): N 114.077 114.077 115.788 -1.711 RESID 408 (V): HA 3.093 3.093 3.949 -0.856 RESID 408 (V): CA 62.520 62.520 64.569 -2.049 RESID 408 (V): CB 28.750 28.750 31.294 -2.545 RESID 408 (V): H 7.469 7.469 7.385 0.084 RESID 409 (S): N 114.801 114.801 116.394 -1.593 RESID 409 (S): HA 4.015 4.015 4.374 -0.359 RESID 409 (S): CA 57.888 57.888 59.421 -1.533 RESID 409 (S): CB 60.140 60.140 63.601 -3.461 RESID 409 (S): H 7.740 7.740 7.832 -0.092 RESID 410 (A): N 124.466 124.466 123.803 0.663 RESID 410 (A): HA 4.075 4.075 4.401 -0.326 RESID 410 (A): CA 51.996 51.996 52.223 -0.227 RESID 410 (A): CB 16.000 16.000 19.201 -3.201 RESID 410 (A): H 7.468 7.468 7.704 -0.236 RESID 411 (A): N 114.674 114.674 118.448 -3.774 RESID 411 (A): HA 3.936 3.936 3.982 -0.046 RESID 411 (A): CA 54.552 54.552 53.825 0.727 RESID 411 (A): CB 15.857 15.857 18.101 -2.244 RESID 411 (A): H 7.193 7.193 7.774 -0.581 RESID 412 (F): N 119.450 119.450 114.319 5.131 RESID 412 (F): HA 5.405 5.405 5.581 -0.176 RESID 412 (F): CA 53.754 53.754 56.188 -2.434 RESID 412 (F): CB 40.405 40.405 43.364 -2.959 RESID 412 (F): H 9.011 9.011 7.345 1.666 RESID 413 (V): N 117.908 117.908 119.846 -1.938 RESID 413 (V): CB 33.273 33.273 35.970 -2.697 RESID 413 (V): H 8.389 8.389 8.793 -0.404 RESID 414 (E): N 128.444 128.444 121.349 7.095 RESID 414 (E): HA 5.231 5.231 5.008 0.223 RESID 414 (E): CA 52.975 52.975 54.952 -1.977 RESID 414 (E): CB 28.698 28.698 31.951 -3.253 RESID 414 (E): H 9.022 9.022 8.320 0.702 RESID 415 (I): N 129.990 129.990 124.699 5.291 RESID 415 (I): CB 36.922 36.922 39.580 -2.658 RESID 415 (I): H 9.098 9.098 9.056 0.042 RESID 416 (K): N 128.953 128.953 127.543 1.410 RESID 416 (K): HA 4.925 4.925 4.812 0.113 RESID 416 (K): CA 52.800 52.800 54.701 -1.901 RESID 416 (K): CB 31.000 31.000 32.753 -1.753 RESID 416 (K): H 9.154 9.154 8.885 0.269 RESID 417 (T): N 114.926 114.926 113.743 1.183 RESID 417 (T): HA 4.864 4.864 4.394 0.470 RESID 417 (T): CA 55.919 55.919 60.938 -5.019 RESID 417 (T): CB 69.375 69.375 69.614 -0.239 RESID 417 (T): H 8.095 8.095 7.582 0.513 RESID 418 (T): N 112.719 112.719 114.895 -2.176 RESID 418 (T): HA 3.835 3.835 4.211 -0.376 RESID 418 (T): CA 61.900 61.900 63.975 -2.075 RESID 418 (T): CB 65.720 65.720 68.456 -2.736 RESID 418 (T): H 8.451 8.451 8.745 -0.294 RESID 419 (K): N 117.185 117.185 119.000 -1.815 RESID 419 (K): HA 4.314 4.314 4.465 -0.151 RESID 419 (K): CA 53.000 53.000 56.234 -3.234 RESID 419 (K): CB 31.400 31.400 35.103 -3.703 RESID 419 (K): H 7.401 7.401 7.444 -0.043 RESID 420 (F): N 114.770 114.770 119.168 -4.398 RESID 420 (F): HA 4.816 4.816 4.678 0.138 RESID 420 (F): CA 54.297 54.297 57.440 -3.143 RESID 420 (F): CB 37.500 37.500 42.392 -4.892 RESID 420 (F): H 6.878 6.878 7.652 -0.774 RESID 421 (T): N 116.972 116.972 115.651 1.321 RESID 421 (T): HA 5.462 5.462 5.134 0.328 RESID 421 (T): CA 57.964 57.964 60.208 -2.244 RESID 421 (T): CB 68.120 68.120 70.817 -2.697 RESID 421 (T): H 8.395 8.395 7.498 0.897 RESID 422 (K): N 127.047 127.047 124.802 2.245 RESID 422 (K): CB 34.363 34.363 35.339 -0.976 RESID 422 (K): H 9.248 9.248 8.276 0.972 RESID 423 (K): N 128.818 128.818 118.425 10.393 RESID 423 (K): HA 5.198 5.198 5.478 -0.280 RESID 423 (K): CA 52.759 52.759 54.847 -2.088 RESID 423 (K): CB 30.178 30.178 36.991 -6.813 RESID 423 (K): H 8.696 8.696 8.538 0.158 RESID 424 (V): N 121.380 121.380 113.660 7.720 RESID 424 (V): HA 5.047 5.047 4.669 0.378 RESID 424 (V): CA 56.500 56.500 60.059 -3.558 RESID 424 (V): CB 29.705 29.705 35.810 -6.105 RESID 424 (V): H 8.953 8.953 8.165 0.788 RESID 425 (Q): N 123.533 123.533 121.093 2.440 RESID 425 (Q): HA 4.790 4.790 4.652 0.138 RESID 425 (Q): CA 51.805 51.805 53.152 -1.347 RESID 425 (Q): CB 28.900 28.900 32.592 -3.692 RESID 425 (Q): H 7.855 7.855 8.281 -0.426 RESID 426 (I): N 125.572 125.572 122.818 2.754 RESID 426 (I): CB 36.957 36.957 41.336 -4.379 RESID 426 (I): H 8.423 8.423 8.181 0.242 RESID 427 (D): N 127.304 127.304 125.891 1.413 RESID 427 (D): HA 5.323 5.323 5.132 0.191 RESID 427 (D): CA 48.890 48.890 51.459 -2.570 RESID 427 (D): CB 41.791 41.791 44.800 -3.010 RESID 427 (D): H 8.972 8.972 8.759 0.213 N HA C CA CB H RESID 220 (W): 7.452 ----- ----- ----- 0.936 0.605 RESID 221 (S): 7.868 1.242 ----- -5.154 -1.458 -0.844 RESID 222 (G): -0.665 ----- ----- -2.446 ----- -0.664 RESID 223 (Q): 4.049 0.496 ----- -4.774 0.696 0.465 RESID 224 (L): 5.170 0.168 ----- -3.350 -4.288 1.077 RESID 225 (P): ----- -0.527 ----- -1.579 -0.144 ----- RESID 226 (P): ----- -0.211 ----- -3.754 -3.734 ----- RESID 227 (R): 5.286 -0.732 ----- -3.743 -2.839 0.075 RESID 228 (N): 5.563 ----- ----- ----- -2.596 0.096 RESID 229 (Y): 3.177 ----- ----- ----- -2.706 0.371 RESID 230 (K): 3.739 ----- ----- ----- ----- -0.032 RESID 231 (N): ----- ----- ----- ----- -3.003 ----- RESID 232 (P): ----- -0.556 ----- -2.937 ----- ----- RESID 233 (I): 2.031 -0.099 ----- -3.266 -5.555 -0.705 RESID 234 (Y): 5.176 -0.099 ----- -2.009 -2.363 0.514 RESID 235 (S): -4.081 ----- ----- ----- ----- 0.111 RESID 236 (C): 6.101 -0.463 ----- 3.067 -5.473 1.509 RESID 237 (K): 2.752 0.059 ----- -6.568 ----- -0.263 RESID 238 (V): 1.177 0.631 ----- ----- -2.199 1.033 RESID 239 (F): -0.095 ----- ----- ----- ----- -0.700 RESID 240 (L): 4.025 -0.061 ----- -4.205 -3.737 -0.517 RESID 241 (G): -3.082 ----- ----- -4.700 ----- 0.720 RESID 242 (G): 6.218 ----- ----- -1.951 ----- -0.259 RESID 243 (V): -3.314 -0.428 ----- -1.911 -3.534 0.295 RESID 244 (P): ----- -0.693 ----- -4.094 ----- ----- RESID 245 (W): 6.334 -0.672 ----- -0.954 -4.311 0.652 RESID 246 (D): -6.634 -0.579 ----- -5.139 -5.952 0.364 RESID 247 (I): 3.310 -0.352 ----- -3.806 -0.814 -1.286 RESID 248 (T): 1.717 ----- ----- ----- ----- -0.401 RESID 249 (E): 5.007 -0.377 ----- 0.939 -1.429 0.592 RESID 250 (A): -1.659 -0.147 ----- -2.219 -3.369 0.397 RESID 251 (G): -0.208 ----- ----- -2.947 ----- 0.031 RESID 252 (L): 7.281 -0.594 ----- -0.978 -1.795 0.402 RESID 253 (V): 0.974 0.636 ----- -1.028 -2.114 1.290 RESID 254 (N): -0.745 -0.241 ----- -2.001 -2.633 0.170 RESID 255 (T): 1.221 -0.516 ----- -1.192 -3.430 0.219 RESID 256 (F): -1.052 ----- ----- ----- -1.643 0.645 RESID 257 (R): 0.518 0.496 ----- ----- -4.268 1.255 RESID 258 (V): -2.194 -0.091 ----- -4.474 -4.390 -1.076 RESID 259 (F): 5.108 -0.310 ----- ----- -3.693 0.095 RESID 260 (G): 1.292 ----- ----- -1.957 ----- 0.280 RESID 261 (S): -2.866 -0.344 ----- -0.366 -2.197 -0.397 RESID 262 (L): 4.815 ----- ----- ----- -3.433 0.919 RESID 263 (S): 0.740 -0.212 ----- -2.678 -2.588 0.245 RESID 264 (V): -1.161 -0.449 ----- ----- -2.952 -0.036 RESID 265 (E): -1.150 -0.587 ----- -4.335 -2.957 0.136 RESID 268 (G): 3.026 ----- ----- ----- ----- 0.404 RESID 269 (K): 4.888 -0.028 ----- -0.837 ----- -0.020 RESID 270 (D): -2.834 -0.039 ----- -4.293 -3.563 0.316 RESID 271 (G): -4.738 ----- ----- -1.111 ----- -0.679 RESID 272 (K): 2.895 -0.271 ----- -1.521 -2.536 0.277 RESID 273 (H): 0.717 0.614 ----- -5.006 -1.574 -0.038 RESID 274 (P): ----- ----- ----- ----- -2.901 ----- RESID 275 (R): 5.752 0.100 ----- ----- 0.269 0.500 RESID 276 (C): -2.264 ----- ----- ----- -0.288 -0.224 RESID 277 (P): ----- -0.509 ----- -1.124 ----- ----- RESID 279 (K): -2.006 ----- ----- ----- -1.907 0.030 RESID 280 (G): -2.447 ----- ----- ----- ----- -1.116 RESID 281 (Y): 0.300 -0.058 ----- -3.013 -1.961 -0.248 RESID 282 (V): 0.369 ----- ----- ----- -2.624 -0.418 RESID 283 (Y): 0.625 ----- ----- ----- -3.279 0.814 RESID 284 (L): -0.962 ----- ----- ----- -6.145 -0.567 RESID 285 (V): 4.794 -0.575 ----- -2.715 -6.737 -0.256 RESID 286 (F): 3.433 ----- ----- ----- -2.812 0.218 RESID 287 (E): -0.091 -0.294 ----- -0.739 -3.958 -0.749 RESID 288 (L): 1.782 0.615 ----- ----- 2.315 -0.366 RESID 289 (E): 10.171 -0.915 ----- 0.285 -6.196 -0.172 RESID 290 (K): -2.218 -0.540 ----- -3.133 -4.038 -0.455 RESID 291 (S): -0.281 -0.472 ----- -3.016 -3.430 -1.227 RESID 292 (V): -1.932 -0.935 ----- -2.378 -3.291 -0.951 RESID 293 (R): -1.415 -0.636 ----- -2.689 -3.381 -0.963 RESID 294 (S): 1.935 -0.210 ----- -2.126 -3.024 0.184 RESID 295 (L): 4.860 -1.434 ----- -3.379 -4.715 -0.882 RESID 296 (L): 6.076 -0.575 ----- -0.341 -3.784 0.708 RESID 297 (Q): 2.080 -0.252 ----- -1.179 -3.934 0.038 RESID 298 (A): -0.211 0.061 ----- -2.884 -2.604 0.209 RESID 299 (C): -0.481 0.545 ----- ----- ----- -0.295 RESID 300 (S): 1.803 ----- ----- ----- -2.711 0.930 RESID 301 (H): -2.210 -0.052 ----- -2.425 -5.237 -0.280 RESID 302 (D): 1.766 -0.008 ----- -3.593 -5.496 0.829 RESID 303 (P): ----- -0.280 ----- -2.446 -1.999 ----- RESID 304 (L): 5.110 0.036 ----- -3.462 -1.819 1.024 RESID 305 (S): 0.304 ----- ----- ----- -3.017 -0.372 RESID 306 (P): ----- -0.280 ----- -2.675 -3.352 ----- RESID 307 (D): -0.193 -0.166 ----- -3.170 -4.416 -0.079 RESID 308 (G): 1.393 ----- ----- -2.070 ----- 0.197 RESID 309 (L): 4.012 -0.349 ----- -2.283 -4.116 0.228 RESID 310 (S): 2.950 -0.335 ----- -2.215 -5.023 -0.230 RESID 311 (E): 3.402 ----- ----- ----- -3.732 0.328 RESID 312 (Y): 5.134 0.237 ----- -2.287 -2.711 0.820 RESID 313 (Y): 1.800 -0.436 ----- -2.293 ----- -0.349 RESID 314 (F): 6.559 0.576 ----- -2.369 ----- 0.373 RESID 315 (K): 7.019 0.310 ----- -0.726 -4.574 0.405 RESID 316 (M): 4.758 ----- ----- ----- 0.575 0.100 RESID 317 (S): -1.876 0.290 ----- -3.810 -1.211 0.125 RESID 318 (S): -0.983 ----- ----- ----- ----- 0.026 RESID 320 (R): -0.460 0.020 ----- -4.613 -4.040 0.331 RESID 321 (M): 6.006 ----- ----- ----- -4.734 -0.160 RESID 322 (R): 4.520 ----- ----- ----- ----- 0.342 RESID 323 (C): 0.590 -0.776 ----- -2.195 -4.346 -0.225 RESID 324 (K): 0.600 -0.181 ----- -3.970 -3.276 0.355 RESID 325 (E): -0.382 ----- ----- ----- -3.369 0.002 RESID 326 (V): 0.177 0.135 ----- ----- -5.546 0.157 RESID 327 (Q): 2.289 ----- ----- ----- -4.415 0.707 RESID 328 (V): 9.182 ----- ----- ----- -6.428 -0.158 RESID 329 (I): 3.891 0.414 ----- ----- -5.386 1.820 RESID 330 (P): ----- 0.539 ----- -2.320 ----- ----- RESID 331 (W): -0.656 ----- ----- ----- -0.907 2.012 RESID 332 (V): 3.506 0.224 ----- -2.596 -4.928 -0.257 RESID 333 (L): -1.685 -0.084 ----- -2.495 -4.461 -0.675 RESID 334 (A): 2.369 0.075 ----- -1.960 -1.952 -0.482 RESID 335 (D): 0.576 0.140 ----- -2.445 ----- -0.587 RESID 336 (S): 0.443 ----- ----- ----- -4.845 -0.292 RESID 337 (N): -2.943 -0.041 ----- -2.857 -1.439 -0.256 RESID 338 (F): 0.120 ----- ----- ----- -4.565 -0.281 RESID 339 (V): 2.694 -0.144 ----- -2.899 -5.110 0.157 RESID 340 (R): 0.263 -0.570 ----- -1.827 -3.688 -0.668 RESID 341 (S): -2.830 0.031 ----- -3.240 -2.740 -0.126 RESID 342 (P): ----- -0.446 ----- -2.289 -2.359 ----- RESID 343 (S): -1.778 -0.499 ----- -0.496 -7.409 0.619 RESID 344 (Q): ----- -0.566 ----- -1.652 ----- ----- RESID 345 (R): 1.523 0.018 ----- -4.138 -2.486 0.194 RESID 346 (L): 3.306 -0.361 ----- -3.754 -7.267 0.419 RESID 347 (D): 2.791 -1.036 ----- -3.631 -2.387 -0.789 RESID 348 (P): ----- -0.545 ----- -1.144 ----- ----- RESID 349 (S): -1.870 -0.152 ----- -2.343 ----- 0.586 RESID 350 (R): -1.795 -0.950 ----- -3.748 -3.722 -0.207 RESID 351 (T): 4.075 -0.857 ----- -0.763 -4.439 -0.756 RESID 352 (V): 3.469 0.811 ----- -3.820 -4.759 1.465 RESID 353 (F): 1.608 -0.731 ----- -3.146 -3.614 0.140 RESID 354 (V): 1.318 ----- ----- ----- -6.111 0.117 RESID 355 (G): 0.510 ----- ----- -4.103 ----- 0.704 RESID 356 (A): -2.081 -0.113 ----- -3.364 -3.389 -0.254 RESID 357 (L): -4.024 -0.846 ----- -1.203 -3.532 -0.057 RESID 359 (G): 9.436 ----- ----- -1.679 ----- -0.475 RESID 360 (M): 1.587 ----- ----- ----- -3.750 2.348 RESID 361 (L): -6.281 ----- ----- ----- -0.296 -0.443 RESID 362 (N): -4.434 ----- ----- ----- -3.340 -0.415 RESID 363 (A): 1.407 ----- ----- ----- -4.192 -0.461 RESID 364 (E): 0.894 -1.435 ----- -1.908 -4.648 -0.126 RESID 365 (A): -1.956 -0.745 ----- -2.184 -2.250 -0.217 RESID 366 (L): -2.215 -0.439 ----- -2.801 -2.762 -0.381 RESID 367 (A): -2.320 -0.068 ----- -2.567 -1.594 0.414 RESID 368 (A): -0.295 -0.322 ----- -2.622 -3.459 0.274 RESID 369 (I): 0.405 -1.169 ----- -3.597 -2.769 0.442 RESID 370 (L): -1.974 0.071 ----- -0.681 ----- 0.036 RESID 371 (N): 4.555 -0.437 ----- -0.945 ----- 0.127 RESID 372 (D): 3.632 -0.560 ----- -1.151 -4.356 0.677 RESID 373 (L): -2.862 -0.384 ----- -1.817 -3.611 -0.184 RESID 374 (F): -0.362 -0.503 ----- -1.897 ----- 0.825 RESID 375 (G): 3.776 ----- ----- -4.454 ----- 0.280 RESID 376 (G): -8.109 ----- ----- -0.648 ----- -0.338 RESID 377 (V): -0.224 -0.954 ----- 0.671 -6.877 0.055 RESID 378 (V): 1.055 -0.196 ----- -3.389 -4.878 0.468 RESID 379 (Y): 4.140 0.381 ----- -3.438 -1.419 -0.562 RESID 380 (A): 5.821 0.303 ----- -3.754 -0.782 0.138 RESID 381 (G): 0.252 ----- ----- -3.640 ----- 0.335 RESID 382 (I): ----- -0.014 ----- -4.208 -2.740 ----- RESID 383 (D): 2.152 -0.633 ----- 2.684 -3.024 0.011 RESID 384 (T): -1.385 0.524 ----- -5.697 0.853 0.784 RESID 385 (D): -0.862 ----- ----- ----- -2.359 0.082 RESID 386 (K): ----- ----- ----- ----- -3.184 ----- RESID 387 (H): 2.904 -0.237 ----- -3.051 ----- -0.643 RESID 388 (K): 0.581 ----- ----- ----- -6.706 0.691 RESID 389 (Y): 5.053 ----- ----- ----- 3.162 -0.178 RESID 390 (P): ----- ----- ----- ----- -2.788 ----- RESID 391 (I): -4.311 0.227 ----- -1.832 ----- -1.351 RESID 392 (G): 4.755 ----- ----- -1.349 ----- -0.456 RESID 393 (S): -2.267 -0.176 ----- -3.594 -0.835 -0.524 RESID 394 (G): 2.142 ----- ----- -2.989 ----- 1.137 RESID 395 (R): 2.838 -0.196 ----- -3.428 -3.945 -0.058 RESID 396 (V): 1.129 1.159 ----- -2.060 -3.604 0.174 RESID 397 (T): 0.380 ----- ----- ----- -2.496 0.085 RESID 398 (F): 1.865 0.723 ----- -3.374 -1.364 0.878 RESID 399 (N): -2.095 ----- ----- ----- -3.835 1.057 RESID 400 (N): -4.535 0.013 ----- -2.894 ----- -0.394 RESID 401 (Q): 5.304 ----- ----- ----- ----- 0.406 RESID 402 (R): 2.812 -0.191 ----- -1.151 -2.782 -0.270 RESID 403 (S): 4.663 0.669 ----- -0.092 ----- 1.218 RESID 404 (Y): -4.769 -0.910 ----- -3.485 ----- -1.108 RESID 405 (L): 2.836 -0.532 ----- -2.689 -2.126 0.686 RESID 406 (K): 1.061 -0.493 ----- -2.366 -2.636 0.518 RESID 407 (A): 2.677 -2.026 ----- -3.303 -2.929 -0.537 RESID 408 (V): -1.711 -0.856 ----- -2.049 -2.545 0.084 RESID 409 (S): -1.593 -0.359 ----- -1.533 -3.461 -0.092 RESID 410 (A): 0.663 -0.326 ----- -0.227 -3.201 -0.236 RESID 411 (A): -3.774 -0.046 ----- 0.727 -2.244 -0.581 RESID 412 (F): 5.131 -0.176 ----- -2.434 -2.959 1.666 RESID 413 (V): -1.938 ----- ----- ----- -2.697 -0.404 RESID 414 (E): 7.095 0.223 ----- -1.977 -3.253 0.702 RESID 415 (I): 5.291 ----- ----- ----- -2.658 0.042 RESID 416 (K): 1.410 0.113 ----- -1.901 -1.753 0.269 RESID 417 (T): 1.183 0.470 ----- -5.019 -0.239 0.513 RESID 418 (T): -2.176 -0.376 ----- -2.075 -2.736 -0.294 RESID 419 (K): -1.815 -0.151 ----- -3.234 -3.703 -0.043 RESID 420 (F): -4.398 0.138 ----- -3.143 -4.892 -0.774 RESID 421 (T): 1.321 0.328 ----- -2.244 -2.697 0.897 RESID 422 (K): 2.245 ----- ----- ----- -0.976 0.972 RESID 423 (K): 10.393 -0.280 ----- -2.088 -6.813 0.158 RESID 424 (V): 7.720 0.378 ----- -3.558 -6.105 0.788 RESID 425 (Q): 2.440 0.138 ----- -1.347 -3.692 -0.426 RESID 426 (I): 2.754 ----- ----- ----- -4.379 0.242 RESID 427 (D): 1.413 0.191 ----- -2.570 -3.010 0.213 DATA CS_STAT_INFO N RMS: 3.623 ppm Count: 188 Average Difference: -1.342 +/- 3.375 ppm DATA CS_STAT_INFO HA RMS: 0.541 ppm Count: 169 Average Difference: 0.204 +/- 0.503 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.897 ppm Count: 146 Average Difference: 2.493 +/- 1.481 ppm DATA CS_STAT_INFO CB RMS: 3.629 ppm Count: 160 Average Difference: 3.157 +/- 1.796 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 188 Average Difference: -0.097 +/- 0.622 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 118.058 0.806 RESID 219 (T): HA 5.281 5.281 4.388 0.893 RESID 219 (T): CA 58.257 58.257 61.917 -3.660 RESID 219 (T): CB 68.621 68.621 69.788 -1.167 RESID 219 (T): H 8.401 8.401 7.889 0.512 RESID 220 (W): N 127.537 127.537 121.330 6.207 RESID 220 (W): CB 30.305 30.305 30.243 0.062 RESID 220 (W): H 9.110 9.110 8.625 0.485 RESID 221 (S): N 122.817 122.817 115.744 7.073 RESID 221 (S): HA 4.918 4.918 4.234 0.684 RESID 221 (S): CA 52.565 52.565 59.275 -6.710 RESID 221 (S): CB 61.639 61.639 62.504 -0.865 RESID 221 (S): H 7.608 7.608 8.159 -0.551 RESID 222 (G): N 110.307 110.307 106.190 4.117 RESID 222 (G): CA 42.022 42.022 44.750 -2.728 RESID 222 (G): H 5.867 5.867 7.325 -1.458 RESID 223 (Q): N 120.227 120.227 123.261 -3.034 RESID 223 (Q): HA 4.436 4.436 3.767 0.669 RESID 223 (Q): CA 51.100 51.100 54.897 -3.797 RESID 223 (Q): CB 27.570 27.570 29.656 -2.086 RESID 223 (Q): H 8.123 8.123 7.539 0.584 RESID 224 (L): N 125.745 125.745 120.819 4.926 RESID 224 (L): HA 4.467 4.467 4.471 -0.004 RESID 224 (L): CA 50.060 50.060 52.326 -2.266 RESID 224 (L): CB 36.893 36.893 40.808 -3.915 RESID 224 (L): H 8.683 8.683 8.384 0.299 RESID 225 (P): HA 4.277 4.277 4.530 -0.253 RESID 225 (P): CA 59.348 59.348 61.607 -2.259 RESID 225 (P): CB 31.332 31.332 30.986 0.346 RESID 226 (P): HA 4.212 4.212 4.420 -0.208 RESID 226 (P): CA 59.552 59.552 62.425 -2.873 RESID 226 (P): CB 28.575 28.575 32.839 -4.264 RESID 227 (R): N 122.257 122.257 115.021 7.236 RESID 227 (R): HA 4.026 4.026 4.141 -0.115 RESID 227 (R): CA 51.800 51.800 57.050 -5.250 RESID 227 (R): CB 27.425 27.425 27.727 -0.302 RESID 227 (R): H 8.242 8.242 8.765 -0.523 RESID 228 (N): N 122.350 122.350 114.720 7.630 RESID 228 (N): CB 36.230 36.230 38.997 -2.767 RESID 228 (N): H 8.118 8.118 8.643 -0.525 RESID 229 (Y): N 121.595 121.595 117.896 3.699 RESID 229 (Y): CB 36.457 36.457 39.033 -2.576 RESID 229 (Y): H 7.980 7.980 7.760 0.220 RESID 230 (K): N 124.331 124.331 121.245 3.086 RESID 230 (K): H 8.493 8.493 8.728 -0.235 RESID 231 (N): CB 35.391 35.391 38.171 -2.780 RESID 232 (P): HA 3.959 3.959 4.515 -0.556 RESID 232 (P): CA 60.032 60.032 63.193 -3.161 RESID 233 (I): N 121.736 121.736 121.033 0.703 RESID 233 (I): HA 3.975 3.975 3.815 0.160 RESID 233 (I): CA 56.870 56.870 58.587 -1.717 RESID 233 (I): CB 36.395 36.395 42.352 -5.957 RESID 233 (I): H 7.109 7.109 7.940 -0.831 RESID 234 (Y): N 127.901 127.901 122.501 5.400 RESID 234 (Y): HA 5.062 5.062 5.601 -0.539 RESID 234 (Y): CA 55.705 55.705 56.141 -0.436 RESID 234 (Y): CB 37.805 37.805 40.118 -2.313 RESID 234 (Y): H 9.341 9.341 8.215 1.126 RESID 235 (S): N 111.601 111.601 118.130 -6.529 RESID 235 (S): H 8.721 8.721 8.886 -0.165 RESID 236 (C): N 124.914 124.914 117.743 7.171 RESID 236 (C): HA 4.154 4.154 4.573 -0.419 RESID 236 (C): CA 59.700 59.700 56.971 2.729 RESID 236 (C): CB 24.610 24.610 30.045 -5.435 RESID 236 (C): H 8.971 8.971 7.456 1.515 RESID 237 (K): N 122.800 122.800 121.583 1.217 RESID 237 (K): HA 4.304 4.304 3.885 0.419 RESID 237 (K): CA 51.609 51.609 56.785 -5.176 RESID 237 (K): H 8.362 8.362 8.393 -0.031 RESID 238 (V): N 121.559 121.559 119.160 2.399 RESID 238 (V): HA 5.234 5.234 4.329 0.905 RESID 238 (V): CB 33.107 33.107 34.682 -1.575 RESID 238 (V): H 8.880 8.880 7.609 1.271 RESID 239 (F): N 127.003 127.003 129.845 -2.842 RESID 239 (F): H 7.406 7.406 8.773 -1.367 RESID 240 (L): N 128.555 128.555 130.132 -1.577 RESID 240 (L): HA 5.143 5.143 4.915 0.228 RESID 240 (L): CA 49.556 49.556 53.798 -4.242 RESID 240 (L): CB 41.336 41.336 45.792 -4.457 RESID 240 (L): H 8.131 8.131 8.042 0.089 RESID 241 (G): N 108.779 108.779 111.129 -2.350 RESID 241 (G): CA 41.260 41.260 44.579 -3.319 RESID 241 (G): H 9.078 9.078 7.887 1.191 RESID 242 (G): N 112.950 112.950 107.113 5.837 RESID 242 (G): CA 43.174 43.174 45.522 -2.348 RESID 242 (G): H 8.119 8.119 8.209 -0.090 RESID 243 (V): N 114.959 114.959 118.325 -3.366 RESID 243 (V): HA 3.950 3.950 4.760 -0.810 RESID 243 (V): CA 56.800 56.800 58.429 -1.629 RESID 243 (V): CB 28.034 28.034 32.280 -4.246 RESID 243 (V): H 7.480 7.480 7.153 0.327 RESID 244 (P): HA 3.801 3.801 4.572 -0.771 RESID 244 (P): CA 60.448 60.448 64.207 -3.759 RESID 245 (W): N 122.449 122.449 122.587 -0.138 RESID 245 (W): HA 4.232 4.232 4.714 -0.482 RESID 245 (W): CA 55.336 55.336 55.400 -0.064 RESID 245 (W): CB 25.386 25.386 28.632 -3.246 RESID 245 (W): H 7.847 7.847 7.195 0.652 RESID 246 (D): N 116.494 116.494 120.178 -3.684 RESID 246 (D): HA 4.313 4.313 4.082 0.231 RESID 246 (D): CA 49.500 49.500 54.197 -4.697 RESID 246 (D): CB 35.471 35.471 40.224 -4.753 RESID 246 (D): H 7.953 7.953 8.009 -0.056 RESID 247 (I): N 122.767 122.767 113.009 9.758 RESID 247 (I): HA 4.058 4.058 4.192 -0.134 RESID 247 (I): CA 56.600 56.600 61.812 -5.212 RESID 247 (I): CB 36.332 36.332 37.554 -1.222 RESID 247 (I): H 7.077 7.077 8.387 -1.310 RESID 248 (T): N 112.724 112.724 109.733 2.991 RESID 248 (T): H 7.198 7.198 7.287 -0.089 RESID 249 (E): N 122.618 122.618 125.722 -3.104 RESID 249 (E): HA 3.882 3.882 4.207 -0.325 RESID 249 (E): CA 58.000 58.000 58.953 -0.953 RESID 249 (E): CB 27.030 27.030 28.792 -1.762 RESID 249 (E): H 9.308 9.308 8.519 0.789 RESID 250 (A): N 120.000 120.000 120.958 -0.958 RESID 250 (A): HA 4.008 4.008 4.237 -0.229 RESID 250 (A): CA 52.000 52.000 53.884 -1.884 RESID 250 (A): CB 15.057 15.057 18.207 -3.151 RESID 250 (A): H 8.484 8.484 8.236 0.248 RESID 251 (G): N 107.042 107.042 108.205 -1.163 RESID 251 (G): CA 44.257 44.257 46.748 -2.491 RESID 251 (G): H 7.841 7.841 7.650 0.191 RESID 252 (L): N 124.962 124.962 122.849 2.113 RESID 252 (L): HA 3.997 3.997 4.184 -0.187 RESID 252 (L): CA 55.660 55.660 57.161 -1.501 RESID 252 (L): CB 39.869 39.869 42.302 -2.433 RESID 252 (L): H 8.097 8.097 7.433 0.664 RESID 253 (V): N 121.233 121.233 117.964 3.269 RESID 253 (V): HA 3.403 3.403 3.112 0.291 RESID 253 (V): CA 64.418 64.418 66.362 -1.944 RESID 253 (V): CB 28.637 28.637 31.499 -2.862 RESID 253 (V): H 8.739 8.739 8.145 0.594 RESID 254 (N): N 116.255 116.255 117.359 -1.104 RESID 254 (N): HA 4.215 4.215 4.625 -0.410 RESID 254 (N): CA 53.200 53.200 55.439 -2.239 RESID 254 (N): CB 35.334 35.334 37.959 -2.626 RESID 254 (N): H 8.414 8.414 7.707 0.707 RESID 255 (T): N 115.375 115.375 115.296 0.079 RESID 255 (T): HA 3.776 3.776 4.218 -0.442 RESID 255 (T): CA 63.571 63.571 65.602 -2.031 RESID 255 (T): CB 66.152 66.152 69.126 -2.974 RESID 255 (T): H 7.546 7.546 7.427 0.119 RESID 256 (F): N 115.027 115.027 116.647 -1.620 RESID 256 (F): CB 37.505 37.505 39.292 -1.787 RESID 256 (F): H 7.652 7.652 7.217 0.435 RESID 257 (R): N 121.388 121.388 121.028 0.360 RESID 257 (R): HA 4.641 4.641 4.489 0.152 RESID 257 (R): CB 25.500 25.500 30.832 -5.332 RESID 257 (R): H 8.636 8.636 7.760 0.876 RESID 258 (V): N 116.444 116.444 117.018 -0.574 RESID 258 (V): HA 3.741 3.741 4.193 -0.452 RESID 258 (V): CA 60.412 60.412 64.000 -3.588 RESID 258 (V): CB 27.681 27.681 30.880 -3.199 RESID 258 (V): H 6.779 6.779 8.164 -1.385 RESID 259 (F): N 119.712 119.712 116.929 2.783 RESID 259 (F): HA 4.460 4.460 5.023 -0.563 RESID 259 (F): CB 35.648 35.648 39.538 -3.890 RESID 259 (F): H 7.583 7.583 7.486 0.097 RESID 260 (G): N 110.209 110.209 107.816 2.393 RESID 260 (G): CA 41.405 41.405 45.139 -3.734 RESID 260 (G): H 7.589 7.589 7.346 0.243 RESID 261 (S): N 113.085 113.085 118.118 -5.033 RESID 261 (S): HA 4.257 4.257 4.596 -0.339 RESID 261 (S): CA 57.130 57.130 57.775 -0.645 RESID 261 (S): CB 60.391 60.391 61.671 -1.280 RESID 261 (S): H 8.002 8.002 8.435 -0.433 RESID 262 (L): N 124.036 124.036 121.704 2.332 RESID 262 (L): CB 41.152 41.152 44.540 -3.388 RESID 262 (L): H 8.232 8.232 7.552 0.680 RESID 263 (S): N 114.139 114.139 113.116 1.023 RESID 263 (S): HA 4.404 4.404 4.881 -0.477 RESID 263 (S): CA 54.057 54.057 57.461 -3.404 RESID 263 (S): CB 62.986 62.986 66.095 -3.109 RESID 263 (S): H 8.018 8.018 8.143 -0.125 RESID 264 (V): N 120.516 120.516 120.055 0.461 RESID 264 (V): HA 4.607 4.607 4.623 -0.016 RESID 264 (V): CB 31.290 31.290 35.529 -4.239 RESID 264 (V): H 8.483 8.483 8.464 0.019 RESID 265 (E): N 124.416 124.416 126.259 -1.843 RESID 265 (E): HA 4.359 4.359 4.909 -0.550 RESID 265 (E): CA 51.600 51.600 55.102 -3.502 RESID 265 (E): CB 31.000 31.000 33.633 -2.633 RESID 265 (E): H 8.766 8.766 8.791 -0.025 RESID 268 (G): N 111.903 111.903 109.770 2.133 RESID 268 (G): H 8.817 8.817 8.378 0.439 RESID 269 (K): N 125.582 125.582 119.202 6.380 RESID 269 (K): HA 3.926 3.926 4.021 -0.095 RESID 269 (K): CA 55.757 55.757 57.049 -1.292 RESID 269 (K): H 7.822 7.822 8.518 -0.696 RESID 270 (D): N 116.649 116.649 118.783 -2.134 RESID 270 (D): HA 4.444 4.444 4.801 -0.357 RESID 270 (D): CA 50.535 50.535 53.604 -3.069 RESID 270 (D): CB 37.500 37.500 41.331 -3.831 RESID 270 (D): H 8.057 8.057 8.454 -0.397 RESID 271 (G): N 109.457 109.457 106.189 3.268 RESID 271 (G): CA 43.301 43.301 44.679 -1.378 RESID 271 (G): H 7.676 7.676 7.596 0.080 RESID 272 (K): N 125.251 125.251 121.037 4.214 RESID 272 (K): HA 3.957 3.957 4.255 -0.298 RESID 272 (K): CA 54.500 54.500 55.869 -1.369 RESID 272 (K): CB 30.225 30.225 33.335 -3.110 RESID 272 (K): H 8.541 8.541 8.183 0.358 RESID 273 (H): N 117.100 117.100 115.193 1.907 RESID 273 (H): HA 5.104 5.104 4.313 0.791 RESID 273 (H): CA 50.422 50.422 56.061 -5.639 RESID 273 (H): CB 27.157 27.157 28.405 -1.248 RESID 273 (H): H 8.300 8.300 8.235 0.065 RESID 274 (P): CB 29.097 29.097 30.017 -0.920 RESID 275 (R): N 119.291 119.291 115.712 3.579 RESID 275 (R): HA 4.483 4.483 4.530 -0.047 RESID 275 (R): CB 28.772 28.772 29.939 -1.167 RESID 275 (R): H 8.462 8.462 8.251 0.211 RESID 276 (C): N 118.200 118.200 121.685 -3.485 RESID 276 (C): CB 26.419 26.419 26.566 -0.147 RESID 276 (C): H 7.761 7.761 8.006 -0.245 RESID 277 (P): HA 4.109 4.109 4.588 -0.479 RESID 277 (P): CA 60.725 60.725 61.959 -1.234 RESID 279 (K): N 118.721 118.721 121.263 -2.542 RESID 279 (K): CB 30.831 30.831 32.347 -1.516 RESID 279 (K): H 7.631 7.631 8.512 -0.881 RESID 280 (G): N 107.027 107.027 105.379 1.648 RESID 280 (G): H 7.666 7.666 8.425 -0.759 RESID 281 (Y): N 116.436 116.436 115.865 0.571 RESID 281 (Y): HA 5.322 5.322 4.666 0.656 RESID 281 (Y): CA 52.118 52.118 56.619 -4.501 RESID 281 (Y): CB 38.957 38.957 39.842 -0.885 RESID 281 (Y): H 6.933 6.933 7.068 -0.135 RESID 282 (V): N 113.158 113.158 112.980 0.178 RESID 282 (V): CB 32.278 32.278 34.525 -2.247 RESID 282 (V): H 8.070 8.070 8.534 -0.464 RESID 283 (Y): N 117.748 117.748 116.464 1.284 RESID 283 (Y): CB 38.000 38.000 42.101 -4.101 RESID 283 (Y): H 8.730 8.730 7.863 0.867 RESID 284 (L): N 120.239 120.239 121.054 -0.815 RESID 284 (L): CB 39.032 39.032 43.787 -4.755 RESID 284 (L): H 8.609 8.609 8.433 0.176 RESID 285 (V): N 122.272 122.272 115.199 7.073 RESID 285 (V): HA 3.995 3.995 4.209 -0.214 RESID 285 (V): CA 58.300 58.300 61.309 -3.009 RESID 285 (V): CB 28.109 28.109 33.715 -5.606 RESID 285 (V): H 8.476 8.476 8.151 0.325 RESID 286 (F): N 128.522 128.522 122.945 5.577 RESID 286 (F): CB 36.752 36.752 39.133 -2.381 RESID 286 (F): H 8.632 8.632 7.356 1.276 RESID 287 (E): N 120.283 120.283 121.837 -1.554 RESID 287 (E): HA 3.922 3.922 4.167 -0.245 RESID 287 (E): CA 56.105 56.105 57.465 -1.360 RESID 287 (E): CB 27.479 27.479 30.098 -2.619 RESID 287 (E): H 7.759 7.759 8.493 -0.734 RESID 288 (L): N 116.969 116.969 116.325 0.644 RESID 288 (L): HA 4.698 4.698 3.346 1.352 RESID 288 (L): CB 42.332 42.332 41.072 1.260 RESID 288 (L): H 8.334 8.334 7.402 0.932 RESID 289 (E): N 126.093 126.093 116.181 9.912 RESID 289 (E): HA 3.700 3.700 3.866 -0.166 RESID 289 (E): CA 57.392 57.392 59.426 -2.034 RESID 289 (E): CB 25.459 25.459 28.958 -3.499 RESID 289 (E): H 8.531 8.531 9.048 -0.517 RESID 290 (K): N 117.668 117.668 118.685 -1.017 RESID 290 (K): HA 3.767 3.767 4.313 -0.546 RESID 290 (K): CA 55.988 55.988 58.734 -2.746 RESID 290 (K): CB 28.619 28.619 32.459 -3.840 RESID 290 (K): H 8.156 8.156 8.164 -0.008 RESID 291 (S): N 116.698 116.698 116.007 0.691 RESID 291 (S): HA 3.907 3.907 4.341 -0.434 RESID 291 (S): CA 58.720 58.720 60.385 -1.665 RESID 291 (S): CB 60.000 60.000 63.325 -3.325 RESID 291 (S): H 7.469 7.469 8.506 -1.037 RESID 292 (V): N 121.069 121.069 122.628 -1.559 RESID 292 (V): HA 2.578 2.578 3.776 -1.198 RESID 292 (V): CA 63.360 63.360 66.672 -3.312 RESID 292 (V): CB 28.330 28.330 31.660 -3.329 RESID 292 (V): H 6.979 6.979 7.452 -0.473 RESID 293 (R): N 117.043 117.043 117.871 -0.828 RESID 293 (R): HA 3.327 3.327 3.978 -0.651 RESID 293 (R): CA 57.064 57.064 59.088 -2.024 RESID 293 (R): CB 26.557 26.557 29.463 -2.906 RESID 293 (R): H 6.697 6.697 7.763 -1.066 RESID 294 (S): N 115.787 115.787 115.682 0.105 RESID 294 (S): HA 4.024 4.024 4.204 -0.180 RESID 294 (S): CA 58.715 58.715 61.137 -2.422 RESID 294 (S): CB 59.891 59.891 62.969 -3.078 RESID 294 (S): H 7.754 7.754 7.513 0.241 RESID 295 (L): N 125.452 125.452 121.477 3.975 RESID 295 (L): HA 2.587 2.587 4.028 -1.441 RESID 295 (L): CA 54.505 54.505 57.745 -3.240 RESID 295 (L): CB 37.195 37.195 41.566 -4.371 RESID 295 (L): H 7.498 7.498 7.746 -0.248 RESID 296 (L): N 117.897 117.897 115.812 2.085 RESID 296 (L): HA 3.615 3.615 3.960 -0.345 RESID 296 (L): CA 55.000 55.000 57.162 -2.162 RESID 296 (L): CB 36.579 36.579 41.323 -4.744 RESID 296 (L): H 7.912 7.912 7.824 0.088 RESID 297 (Q): N 117.700 117.700 114.807 2.893 RESID 297 (Q): HA 4.035 4.035 4.341 -0.306 RESID 297 (Q): CA 55.067 55.067 56.777 -1.710 RESID 297 (Q): CB 25.551 25.551 29.427 -3.876 RESID 297 (Q): H 7.425 7.425 7.680 -0.255 RESID 298 (A): N 121.364 121.364 121.958 -0.594 RESID 298 (A): HA 4.517 4.517 4.521 -0.004 RESID 298 (A): CA 49.605 49.605 52.652 -3.047 RESID 298 (A): CB 17.166 17.166 20.163 -2.997 RESID 298 (A): H 7.457 7.457 7.639 -0.182 RESID 299 (C): N 117.683 117.683 118.070 -0.387 RESID 299 (C): HA 4.891 4.891 5.097 -0.206 RESID 299 (C): H 7.300 7.300 7.995 -0.695 RESID 300 (S): N 118.007 118.007 114.214 3.793 RESID 300 (S): CB 61.478 61.478 63.992 -2.514 RESID 300 (S): H 9.383 9.383 8.758 0.625 RESID 301 (H): N 120.843 120.843 120.408 0.435 RESID 301 (H): HA 4.989 4.989 5.168 -0.179 RESID 301 (H): CA 52.766 52.766 55.504 -2.738 RESID 301 (H): CB 28.152 28.152 33.461 -5.309 RESID 301 (H): H 8.381 8.381 8.555 -0.174 RESID 302 (D): N 125.287 125.287 121.695 3.592 RESID 302 (D): HA 4.817 4.817 4.772 0.045 RESID 302 (D): CA 48.413 48.413 52.103 -3.690 RESID 302 (D): CB 38.405 38.405 43.975 -5.570 RESID 302 (D): H 8.505 8.505 7.535 0.970 RESID 303 (P): HA 4.278 4.278 4.602 -0.324 RESID 303 (P): CA 60.652 60.652 62.390 -1.738 RESID 303 (P): CB 29.066 29.066 30.901 -1.835 RESID 304 (L): N 120.962 120.962 115.324 5.638 RESID 304 (L): HA 4.224 4.224 4.320 -0.096 RESID 304 (L): CA 51.800 51.800 56.108 -4.308 RESID 304 (L): CB 38.729 38.729 41.399 -2.670 RESID 304 (L): H 8.142 8.142 7.513 0.629 RESID 305 (S): N 117.041 117.041 113.503 3.538 RESID 305 (S): CB 60.600 60.600 63.453 -2.853 RESID 305 (S): H 7.552 7.552 7.968 -0.416 RESID 306 (P): HA 4.289 4.289 4.813 -0.524 RESID 306 (P): CA 61.348 61.348 63.752 -2.404 RESID 306 (P): CB 28.936 28.936 31.514 -2.578 RESID 307 (D): N 117.212 117.212 119.596 -2.384 RESID 307 (D): HA 4.448 4.448 4.450 -0.002 RESID 307 (D): CA 51.351 51.351 56.240 -4.889 RESID 307 (D): CB 38.105 38.105 40.527 -2.422 RESID 307 (D): H 7.952 7.952 8.346 -0.394 RESID 308 (G): N 108.572 108.572 103.208 5.364 RESID 308 (G): CA 43.120 43.120 45.173 -2.053 RESID 308 (G): H 7.953 7.953 7.742 0.211 RESID 309 (L): N 121.447 121.447 120.313 1.134 RESID 309 (L): HA 4.311 4.311 4.917 -0.606 RESID 309 (L): CA 51.650 51.650 54.111 -2.462 RESID 309 (L): CB 39.532 39.532 45.727 -6.196 RESID 309 (L): H 7.780 7.780 8.023 -0.243 RESID 310 (S): N 116.971 116.971 116.124 0.847 RESID 310 (S): HA 4.406 4.406 4.915 -0.509 RESID 310 (S): CA 55.048 55.048 57.588 -2.540 RESID 310 (S): CB 61.180 61.180 66.857 -5.677 RESID 310 (S): H 8.039 8.039 8.639 -0.600 RESID 311 (E): N 122.896 122.896 122.749 0.147 RESID 311 (E): CB 29.305 29.305 33.136 -3.831 RESID 311 (E): H 8.209 8.209 8.125 0.084 RESID 312 (Y): N 122.736 122.736 120.626 2.110 RESID 312 (Y): HA 5.114 5.114 4.914 0.200 RESID 312 (Y): CA 54.166 54.166 57.183 -3.017 RESID 312 (Y): CB 37.905 37.905 42.024 -4.119 RESID 312 (Y): H 8.540 8.540 8.186 0.354 RESID 313 (Y): N 118.915 118.915 116.738 2.177 RESID 313 (Y): HA 5.110 5.110 5.538 -0.428 RESID 313 (Y): CA 54.492 54.492 56.917 -2.425 RESID 313 (Y): H 8.616 8.616 8.819 -0.203 RESID 314 (F): N 125.367 125.367 120.125 5.242 RESID 314 (F): HA 5.546 5.546 5.026 0.520 RESID 314 (F): CA 54.083 54.083 56.069 -1.986 RESID 314 (F): H 9.480 9.480 8.695 0.785 RESID 315 (K): N 127.412 127.412 122.704 4.708 RESID 315 (K): HA 4.969 4.969 4.541 0.428 RESID 315 (K): CA 53.717 53.717 54.745 -1.028 RESID 315 (K): CB 30.210 30.210 33.285 -3.075 RESID 315 (K): H 7.404 7.404 7.454 -0.050 RESID 316 (M): N 122.537 122.537 122.725 -0.188 RESID 316 (M): CB 33.595 33.595 32.882 0.713 RESID 316 (M): H 8.668 8.668 8.796 -0.128 RESID 317 (S): N 115.991 115.991 112.293 3.698 RESID 317 (S): HA 4.811 4.811 4.780 0.031 RESID 317 (S): CA 54.400 54.400 56.642 -2.242 RESID 317 (S): CB 62.700 62.700 64.484 -1.784 RESID 317 (S): H 8.261 8.261 7.568 0.693 RESID 318 (S): N 119.351 119.351 117.527 1.824 RESID 318 (S): H 8.712 8.712 8.902 -0.190 RESID 320 (R): N 116.241 116.241 119.569 -3.328 RESID 320 (R): HA 4.173 4.173 4.533 -0.360 RESID 320 (R): CA 53.343 53.343 56.916 -3.573 RESID 320 (R): CB 26.678 26.678 31.784 -5.106 RESID 320 (R): H 8.467 8.467 8.285 0.182 RESID 321 (M): N 119.464 119.464 114.639 4.825 RESID 321 (M): CB 30.305 30.305 33.784 -3.479 RESID 321 (M): H 7.657 7.657 7.830 -0.173 RESID 322 (R): N 123.100 123.100 120.606 2.494 RESID 322 (R): H 8.239 8.239 7.944 0.295 RESID 323 (C): N 119.900 119.900 116.507 3.393 RESID 323 (C): HA 4.062 4.062 4.633 -0.571 RESID 323 (C): CA 55.848 55.848 57.638 -1.790 RESID 323 (C): CB 24.344 24.344 29.177 -4.833 RESID 323 (C): H 8.335 8.335 7.630 0.705 RESID 324 (K): N 126.400 126.400 121.758 4.642 RESID 324 (K): HA 4.339 4.339 3.986 0.353 RESID 324 (K): CA 51.770 51.770 56.881 -5.111 RESID 324 (K): CB 31.952 31.952 31.923 0.029 RESID 324 (K): H 8.687 8.687 8.551 0.136 RESID 325 (E): N 126.339 126.339 118.943 7.396 RESID 325 (E): CB 27.457 27.457 30.280 -2.823 RESID 325 (E): H 8.612 8.612 8.280 0.332 RESID 326 (V): N 124.540 124.540 121.080 3.460 RESID 326 (V): HA 4.598 4.598 4.434 0.164 RESID 326 (V): CB 31.062 31.062 35.829 -4.767 RESID 326 (V): H 9.125 9.125 8.810 0.315 RESID 327 (Q): N 126.554 126.554 128.040 -1.486 RESID 327 (Q): CB 26.648 26.648 29.416 -2.768 RESID 327 (Q): H 8.843 8.843 8.350 0.493 RESID 328 (V): N 128.378 128.378 123.519 4.859 RESID 328 (V): CB 28.740 28.740 35.967 -7.227 RESID 328 (V): H 8.404 8.404 8.017 0.387 RESID 329 (I): N 127.033 127.033 121.434 5.599 RESID 329 (I): HA 5.034 5.034 4.854 0.180 RESID 329 (I): CB 35.900 35.900 41.013 -5.113 RESID 329 (I): H 9.475 9.475 8.226 1.249 RESID 330 (P): HA 5.209 5.209 4.637 0.572 RESID 330 (P): CA 59.600 59.600 62.160 -2.560 RESID 331 (W): N 120.805 120.805 121.629 -0.824 RESID 331 (W): CB 29.589 29.589 29.860 -0.271 RESID 331 (W): H 10.250 10.250 8.079 2.171 RESID 332 (V): N 130.500 130.500 128.200 2.300 RESID 332 (V): HA 4.886 4.886 4.768 0.118 RESID 332 (V): CA 57.871 57.871 61.241 -3.370 RESID 332 (V): CB 28.900 28.900 33.185 -4.285 RESID 332 (V): H 7.842 7.842 8.487 -0.645 RESID 333 (L): N 125.955 125.955 129.795 -3.840 RESID 333 (L): HA 4.080 4.080 4.229 -0.149 RESID 333 (L): CA 55.500 55.500 58.032 -2.532 RESID 333 (L): CB 37.573 37.573 42.216 -4.643 RESID 333 (L): H 8.452 8.452 9.134 -0.682 RESID 334 (A): N 120.741 120.741 116.667 4.074 RESID 334 (A): HA 4.096 4.096 4.190 -0.094 RESID 334 (A): CA 51.210 51.210 52.454 -1.244 RESID 334 (A): CB 15.908 15.908 18.189 -2.281 RESID 334 (A): H 7.952 7.952 8.338 -0.386 RESID 335 (D): N 116.263 116.263 116.601 -0.338 RESID 335 (D): HA 4.921 4.921 4.807 0.114 RESID 335 (D): CA 52.320 52.320 54.602 -2.282 RESID 335 (D): H 7.677 7.677 7.988 -0.311 RESID 336 (S): N 113.949 113.949 113.576 0.373 RESID 336 (S): CB 61.415 61.415 65.525 -4.110 RESID 336 (S): H 7.891 7.891 7.774 0.117 RESID 337 (N): N 117.100 117.100 118.614 -1.514 RESID 337 (N): HA 5.250 5.250 5.293 -0.043 RESID 337 (N): CA 50.433 50.433 53.050 -2.616 RESID 337 (N): CB 41.491 41.491 42.096 -0.605 RESID 337 (N): H 7.434 7.434 7.624 -0.190 RESID 338 (F): N 121.800 121.800 120.056 1.744 RESID 338 (F): CB 38.609 38.609 42.722 -4.114 RESID 338 (F): H 8.619 8.619 7.949 0.670 RESID 339 (V): N 127.256 127.256 120.300 6.956 RESID 339 (V): HA 4.056 4.056 4.775 -0.719 RESID 339 (V): CA 57.700 57.700 59.345 -1.645 RESID 339 (V): CB 30.120 30.120 34.860 -4.740 RESID 339 (V): H 7.764 7.764 7.532 0.232 RESID 340 (R): N 126.521 126.521 123.114 3.407 RESID 340 (R): HA 3.806 3.806 4.459 -0.653 RESID 340 (R): CA 54.556 54.556 55.365 -0.809 RESID 340 (R): CB 28.252 28.252 31.392 -3.140 RESID 340 (R): H 7.732 7.732 8.754 -1.022 RESID 341 (S): N 112.448 112.448 113.643 -1.195 RESID 341 (S): HA 4.809 4.809 4.916 -0.107 RESID 341 (S): CA 51.743 51.743 55.231 -3.488 RESID 341 (S): CB 61.450 61.450 65.040 -3.590 RESID 341 (S): H 7.501 7.501 7.797 -0.296 RESID 342 (P): HA 4.146 4.146 4.460 -0.314 RESID 342 (P): CA 60.820 60.820 63.851 -3.031 RESID 342 (P): CB 29.078 29.078 31.924 -2.846 RESID 343 (S): N 113.854 113.854 114.699 -0.845 RESID 343 (S): HA 4.182 4.182 4.508 -0.326 RESID 343 (S): CA 55.912 55.912 57.392 -1.480 RESID 343 (S): CB 57.500 57.500 64.581 -7.081 RESID 343 (S): H 8.012 8.012 7.545 0.467 RESID 344 (Q): HA 3.729 3.729 4.503 -0.774 RESID 344 (Q): CA 54.023 54.023 55.075 -1.052 RESID 345 (R): N 122.400 122.400 119.206 3.194 RESID 345 (R): HA 4.128 4.128 4.610 -0.482 RESID 345 (R): CA 52.652 52.652 55.262 -2.610 RESID 345 (R): CB 28.152 28.152 31.627 -3.475 RESID 345 (R): H 8.146 8.146 7.846 0.300 RESID 346 (L): N 126.187 126.187 119.835 6.352 RESID 346 (L): HA 4.087 4.087 4.550 -0.463 RESID 346 (L): CA 50.752 50.752 52.981 -2.229 RESID 346 (L): CB 37.727 37.727 42.639 -4.912 RESID 346 (L): H 8.394 8.394 8.165 0.229 RESID 347 (D): N 125.035 125.035 120.271 4.764 RESID 347 (D): HA 3.891 3.891 4.992 -1.101 RESID 347 (D): CA 48.457 48.457 51.284 -2.827 RESID 347 (D): CB 39.439 39.439 41.773 -2.334 RESID 347 (D): H 7.647 7.647 8.218 -0.571 RESID 348 (P): HA 4.007 4.007 4.427 -0.420 RESID 348 (P): CA 62.347 62.347 63.895 -1.548 RESID 349 (S): N 113.510 113.510 112.107 1.403 RESID 349 (S): HA 4.175 4.175 4.643 -0.468 RESID 349 (S): CA 57.172 57.172 58.836 -1.664 RESID 349 (S): H 8.291 8.291 7.988 0.303 RESID 350 (R): N 120.040 120.040 122.029 -1.989 RESID 350 (R): HA 3.622 3.622 4.667 -1.045 RESID 350 (R): CA 51.600 51.600 55.387 -3.787 RESID 350 (R): CB 27.914 27.914 31.275 -3.361 RESID 350 (R): H 7.203 7.203 8.042 -0.839 RESID 351 (T): N 118.200 118.200 114.208 3.992 RESID 351 (T): HA 4.510 4.510 5.264 -0.754 RESID 351 (T): CA 58.805 58.805 60.052 -1.247 RESID 351 (T): CB 67.675 67.675 71.396 -3.721 RESID 351 (T): H 7.157 7.157 7.702 -0.545 RESID 352 (V): N 118.051 118.051 118.896 -0.845 RESID 352 (V): HA 5.066 5.066 4.025 1.041 RESID 352 (V): CA 55.550 55.550 59.564 -4.014 RESID 352 (V): CB 30.362 30.362 34.773 -4.411 RESID 352 (V): H 9.381 9.381 8.239 1.142 RESID 353 (F): N 124.450 124.450 122.843 1.607 RESID 353 (F): HA 4.925 4.925 5.085 -0.160 RESID 353 (F): CA 53.600 53.600 57.154 -3.554 RESID 353 (F): CB 38.992 38.992 41.225 -2.233 RESID 353 (F): H 9.310 9.310 8.266 1.044 RESID 354 (V): N 126.588 126.588 125.669 0.919 RESID 354 (V): CB 29.794 29.794 35.194 -5.400 RESID 354 (V): H 8.226 8.226 8.101 0.125 RESID 355 (G): N 113.064 113.064 110.729 2.335 RESID 355 (G): CA 40.400 40.400 45.529 -5.129 RESID 355 (G): H 8.953 8.953 8.161 0.792 RESID 356 (A): N 119.100 119.100 120.136 -1.036 RESID 356 (A): HA 3.867 3.867 4.038 -0.171 RESID 356 (A): CA 49.376 49.376 53.366 -3.990 RESID 356 (A): CB 13.912 13.912 18.015 -4.103 RESID 356 (A): H 8.297 8.297 8.401 -0.104 RESID 357 (L): N 114.579 114.579 115.044 -0.465 RESID 357 (L): HA 3.568 3.568 5.100 -1.532 RESID 357 (L): CA 52.572 52.572 53.299 -0.727 RESID 357 (L): CB 39.000 39.000 41.645 -2.645 RESID 357 (L): H 7.797 7.797 7.385 0.412 RESID 359 (G): N 116.445 116.445 104.569 11.876 RESID 359 (G): CA 43.900 43.900 44.896 -0.996 RESID 359 (G): H 8.041 8.041 8.246 -0.205 RESID 360 (M): N 119.793 119.793 117.298 2.495 RESID 360 (M): CB 29.357 29.357 34.563 -5.206 RESID 360 (M): H 9.831 9.831 6.676 3.155 RESID 361 (L): N 118.702 118.702 121.736 -3.034 RESID 361 (L): CB 39.959 39.959 41.477 -1.518 RESID 361 (L): H 7.428 7.428 7.229 0.199 RESID 362 (N): N 117.397 117.397 116.415 0.982 RESID 362 (N): CB 36.157 36.157 39.282 -3.126 RESID 362 (N): H 7.258 7.258 7.862 -0.604 RESID 363 (A): N 122.300 122.300 121.432 0.868 RESID 363 (A): CB 14.500 14.500 18.571 -4.071 RESID 363 (A): H 8.303 8.303 8.791 -0.488 RESID 364 (E): N 119.315 119.315 117.624 1.691 RESID 364 (E): HA 2.756 2.756 3.924 -1.168 RESID 364 (E): CA 56.290 56.290 57.846 -1.556 RESID 364 (E): CB 24.819 24.819 29.266 -4.447 RESID 364 (E): H 8.105 8.105 7.851 0.254 RESID 365 (A): N 120.919 120.919 123.568 -2.649 RESID 365 (A): HA 3.507 3.507 3.942 -0.435 RESID 365 (A): CA 52.305 52.305 54.682 -2.377 RESID 365 (A): CB 16.307 16.307 18.503 -2.196 RESID 365 (A): H 7.828 7.828 7.543 0.285 RESID 366 (L): N 117.679 117.679 119.263 -1.584 RESID 366 (L): HA 3.515 3.515 3.894 -0.379 RESID 366 (L): CA 54.761 54.761 57.706 -2.945 RESID 366 (L): CB 39.200 39.200 41.919 -2.719 RESID 366 (L): H 7.688 7.688 8.522 -0.834 RESID 367 (A): N 117.600 117.600 119.930 -2.330 RESID 367 (A): HA 3.534 3.534 3.825 -0.291 RESID 367 (A): CA 51.844 51.844 54.434 -2.590 RESID 367 (A): CB 15.450 15.450 17.360 -1.910 RESID 367 (A): H 7.969 7.969 7.482 0.487 RESID 368 (A): N 121.177 121.177 121.299 -0.122 RESID 368 (A): HA 3.716 3.716 4.018 -0.302 RESID 368 (A): CA 52.237 52.237 54.769 -2.532 RESID 368 (A): CB 14.735 14.735 18.228 -3.493 RESID 368 (A): H 7.736 7.736 7.393 0.343 RESID 369 (I): N 118.905 118.905 118.231 0.674 RESID 369 (I): HA 2.305 2.305 3.651 -1.346 RESID 369 (I): CA 61.408 61.408 65.081 -3.673 RESID 369 (I): CB 35.174 35.174 38.053 -2.878 RESID 369 (I): H 7.819 7.819 7.347 0.472 RESID 370 (L): N 115.991 115.991 118.111 -2.120 RESID 370 (L): HA 3.921 3.921 3.694 0.227 RESID 370 (L): CA 56.305 56.305 56.457 -0.152 RESID 370 (L): H 7.463 7.463 7.702 -0.239 RESID 371 (N): N 121.551 121.551 115.547 6.004 RESID 371 (N): HA 4.151 4.151 4.980 -0.829 RESID 371 (N): CA 55.000 55.000 53.848 1.152 RESID 371 (N): H 8.662 8.662 7.814 0.848 RESID 372 (D): N 122.300 122.300 118.837 3.463 RESID 372 (D): HA 4.279 4.279 4.739 -0.460 RESID 372 (D): CA 54.200 54.200 55.275 -1.075 RESID 372 (D): CB 37.511 37.511 41.943 -4.432 RESID 372 (D): H 8.388 8.388 7.679 0.709 RESID 373 (L): N 115.880 115.880 118.996 -3.116 RESID 373 (L): HA 3.859 3.859 4.096 -0.237 RESID 373 (L): CA 53.800 53.800 55.945 -2.145 RESID 373 (L): CB 38.730 38.730 42.027 -3.297 RESID 373 (L): H 7.095 7.095 7.370 -0.275 RESID 374 (F): N 115.377 115.377 117.122 -1.745 RESID 374 (F): HA 4.155 4.155 4.576 -0.421 RESID 374 (F): CA 54.750 54.750 57.319 -2.569 RESID 374 (F): H 8.142 8.142 7.515 0.627 RESID 375 (G): N 111.480 111.480 105.670 5.810 RESID 375 (G): CA 41.382 41.382 44.949 -3.567 RESID 375 (G): H 8.154 8.154 7.631 0.523 RESID 376 (G): N 99.757 99.757 107.476 -7.719 RESID 376 (G): CA 44.360 44.360 45.250 -0.890 RESID 376 (G): H 7.762 7.762 8.319 -0.557 RESID 377 (V): N 120.698 120.698 122.260 -1.562 RESID 377 (V): HA 3.596 3.596 4.451 -0.855 RESID 377 (V): CA 62.152 62.152 60.769 1.383 RESID 377 (V): CB 29.000 29.000 34.969 -5.969 RESID 377 (V): H 8.092 8.092 7.963 0.129 RESID 378 (V): N 120.667 120.667 121.075 -0.408 RESID 378 (V): HA 4.344 4.344 4.519 -0.175 RESID 378 (V): CA 58.652 58.652 61.482 -2.830 RESID 378 (V): CB 30.509 30.509 35.631 -5.122 RESID 378 (V): H 8.678 8.678 8.506 0.172 RESID 379 (Y): N 123.434 123.434 118.597 4.837 RESID 379 (Y): HA 5.514 5.514 5.341 0.173 RESID 379 (Y): CA 53.800 53.800 56.721 -2.921 RESID 379 (Y): CB 40.805 40.805 41.958 -1.153 RESID 379 (Y): H 7.306 7.306 8.011 -0.705 RESID 380 (A): N 128.804 128.804 123.682 5.122 RESID 380 (A): HA 4.768 4.768 4.628 0.140 RESID 380 (A): CA 48.025 48.025 50.787 -2.762 RESID 380 (A): CB 21.650 21.650 22.334 -0.684 RESID 380 (A): H 8.063 8.063 7.725 0.338 RESID 381 (G): N 107.523 107.523 107.958 -0.435 RESID 381 (G): CA 41.262 41.262 44.618 -3.356 RESID 381 (G): H 8.706 8.706 8.615 0.091 RESID 382 (I): HA 4.034 4.034 4.388 -0.354 RESID 382 (I): CA 55.952 55.952 60.274 -4.322 RESID 382 (I): CB 35.752 35.752 42.148 -6.396 RESID 383 (D): N 128.890 128.890 125.092 3.798 RESID 383 (D): HA 4.123 4.123 4.931 -0.808 RESID 383 (D): CA 55.300 55.300 52.881 2.419 RESID 383 (D): CB 37.305 37.305 43.340 -6.035 RESID 383 (D): H 8.729 8.729 8.978 -0.249 RESID 384 (T): N 112.389 112.389 113.053 -0.664 RESID 384 (T): HA 4.715 4.715 4.440 0.275 RESID 384 (T): CA 56.409 56.409 60.346 -3.937 RESID 384 (T): CB 70.248 70.248 70.675 -0.427 RESID 384 (T): H 8.346 8.346 8.157 0.189 RESID 385 (D): N 121.391 121.391 120.703 0.688 RESID 385 (D): CB 38.550 38.550 40.870 -2.320 RESID 385 (D): H 8.505 8.505 8.238 0.267 RESID 386 (K): CB 28.178 28.178 30.230 -2.052 RESID 387 (H): N 119.636 119.636 114.947 4.689 RESID 387 (H): HA 4.010 4.010 4.013 -0.003 RESID 387 (H): CA 53.600 53.600 56.916 -3.316 RESID 387 (H): H 8.032 8.032 8.514 -0.482 RESID 388 (K): N 119.631 119.631 118.600 1.031 RESID 388 (K): CB 26.532 26.532 32.373 -5.841 RESID 388 (K): H 8.722 8.722 7.807 0.915 RESID 389 (Y): N 122.155 122.155 115.262 6.893 RESID 389 (Y): CB 39.577 39.577 35.149 4.428 RESID 389 (Y): H 8.009 8.009 8.282 -0.273 RESID 390 (P): CB 30.051 30.051 32.572 -2.521 RESID 391 (I): N 113.592 113.592 119.014 -5.422 RESID 391 (I): HA 4.144 4.144 3.809 0.335 RESID 391 (I): CA 60.021 60.021 62.044 -2.023 RESID 391 (I): H 7.308 7.308 8.824 -1.516 RESID 392 (G): N 110.863 110.863 105.295 5.568 RESID 392 (G): CA 43.165 43.165 45.360 -2.195 RESID 392 (G): H 8.098 8.098 8.723 -0.625 RESID 393 (S): N 111.682 111.682 113.792 -2.110 RESID 393 (S): HA 5.218 5.218 5.168 0.050 RESID 393 (S): CA 53.762 53.762 56.680 -2.918 RESID 393 (S): CB 64.965 64.965 65.530 -0.565 RESID 393 (S): H 7.053 7.053 7.632 -0.579 RESID 394 (G): N 110.075 110.075 109.065 1.010 RESID 394 (G): CA 42.752 42.752 45.521 -2.769 RESID 394 (G): H 8.951 8.951 8.476 0.475 RESID 395 (R): N 120.028 120.028 117.121 2.907 RESID 395 (R): HA 5.496 5.496 5.171 0.325 RESID 395 (R): CA 51.392 51.392 55.221 -3.829 RESID 395 (R): CB 31.181 31.181 34.569 -3.388 RESID 395 (R): H 9.049 9.049 8.700 0.349 RESID 396 (V): N 119.901 119.901 119.109 0.792 RESID 396 (V): HA 5.513 5.513 4.408 1.105 RESID 396 (V): CA 58.482 58.482 60.397 -1.915 RESID 396 (V): CB 32.700 32.700 36.079 -3.379 RESID 396 (V): H 8.331 8.331 8.317 0.014 RESID 397 (T): N 124.626 124.626 126.434 -1.808 RESID 397 (T): CB 67.965 67.965 68.902 -0.937 RESID 397 (T): H 8.740 8.740 8.665 0.075 RESID 398 (F): N 126.000 126.000 125.189 0.811 RESID 398 (F): HA 5.518 5.518 4.584 0.934 RESID 398 (F): CA 53.898 53.898 56.964 -3.066 RESID 398 (F): CB 40.472 40.472 40.343 0.129 RESID 398 (F): H 8.710 8.710 8.576 0.134 RESID 399 (N): N 116.947 116.947 117.743 -0.796 RESID 399 (N): CB 35.503 35.503 41.391 -5.888 RESID 399 (N): H 9.754 9.754 8.848 0.906 RESID 400 (N): N 112.569 112.569 118.021 -5.452 RESID 400 (N): HA 4.885 4.885 4.999 -0.114 RESID 400 (N): CA 49.692 49.692 52.656 -2.964 RESID 400 (N): H 7.368 7.368 7.923 -0.555 RESID 401 (Q): N 123.400 123.400 123.692 -0.292 RESID 401 (Q): H 9.082 9.082 8.909 0.173 RESID 402 (R): N 121.621 121.621 118.142 3.479 RESID 402 (R): HA 3.858 3.858 4.038 -0.180 RESID 402 (R): CA 57.262 57.262 58.577 -1.315 RESID 402 (R): CB 26.200 26.200 29.572 -3.372 RESID 402 (R): H 8.166 8.166 8.561 -0.395 RESID 403 (S): N 118.874 118.874 115.621 3.253 RESID 403 (S): HA 3.747 3.747 3.811 -0.064 RESID 403 (S): CA 59.848 59.848 59.468 0.380 RESID 403 (S): H 8.757 8.757 7.560 1.197 RESID 404 (Y): N 118.993 118.993 123.946 -4.953 RESID 404 (Y): HA 3.000 3.000 4.205 -1.205 RESID 404 (Y): CA 57.800 57.800 61.439 -3.639 RESID 404 (Y): H 6.176 6.176 7.756 -1.580 RESID 405 (L): N 118.789 118.789 117.087 1.702 RESID 405 (L): HA 3.465 3.465 3.894 -0.429 RESID 405 (L): CA 54.157 54.157 57.142 -2.985 RESID 405 (L): CB 38.543 38.543 40.571 -2.028 RESID 405 (L): H 8.307 8.307 7.782 0.525 RESID 406 (K): N 121.409 121.409 119.889 1.520 RESID 406 (K): HA 3.671 3.671 4.075 -0.404 RESID 406 (K): CA 56.362 56.362 57.180 -0.818 RESID 406 (K): CB 29.700 29.700 31.613 -1.913 RESID 406 (K): H 7.951 7.951 7.333 0.618 RESID 407 (A): N 124.066 124.066 120.562 3.504 RESID 407 (A): HA 2.378 2.378 3.634 -1.256 RESID 407 (A): CA 51.505 51.505 54.382 -2.877 RESID 407 (A): CB 15.504 15.504 18.037 -2.533 RESID 407 (A): H 6.959 6.959 6.965 -0.006 RESID 408 (V): N 114.077 114.077 114.091 -0.014 RESID 408 (V): HA 3.093 3.093 3.880 -0.787 RESID 408 (V): CA 62.520 62.520 64.518 -1.998 RESID 408 (V): CB 28.750 28.750 31.647 -2.897 RESID 408 (V): H 7.469 7.469 7.259 0.210 RESID 409 (S): N 114.801 114.801 116.170 -1.369 RESID 409 (S): HA 4.015 4.015 4.295 -0.280 RESID 409 (S): CA 57.888 57.888 59.477 -1.589 RESID 409 (S): CB 60.140 60.140 63.477 -3.337 RESID 409 (S): H 7.740 7.740 7.731 0.009 RESID 410 (A): N 124.466 124.466 123.311 1.155 RESID 410 (A): HA 4.075 4.075 4.260 -0.185 RESID 410 (A): CA 51.996 51.996 52.507 -0.511 RESID 410 (A): CB 16.000 16.000 19.402 -3.402 RESID 410 (A): H 7.468 7.468 7.491 -0.023 RESID 411 (A): N 114.674 114.674 119.585 -4.911 RESID 411 (A): HA 3.936 3.936 4.080 -0.144 RESID 411 (A): CA 54.552 54.552 54.000 0.552 RESID 411 (A): CB 15.857 15.857 18.130 -2.273 RESID 411 (A): H 7.193 7.193 7.951 -0.758 RESID 412 (F): N 119.450 119.450 116.348 3.102 RESID 412 (F): HA 5.405 5.405 5.661 -0.256 RESID 412 (F): CA 53.754 53.754 57.309 -3.555 RESID 412 (F): CB 40.405 40.405 43.554 -3.150 RESID 412 (F): H 9.011 9.011 7.645 1.366 RESID 413 (V): N 117.908 117.908 116.768 1.140 RESID 413 (V): CB 33.273 33.273 35.432 -2.159 RESID 413 (V): H 8.389 8.389 8.517 -0.128 RESID 414 (E): N 128.444 128.444 121.545 6.899 RESID 414 (E): HA 5.231 5.231 4.754 0.477 RESID 414 (E): CA 52.975 52.975 55.006 -2.031 RESID 414 (E): CB 28.698 28.698 30.931 -2.233 RESID 414 (E): H 9.022 9.022 8.603 0.419 RESID 415 (I): N 129.990 129.990 126.270 3.720 RESID 415 (I): CB 36.922 36.922 37.613 -0.691 RESID 415 (I): H 9.098 9.098 9.121 -0.023 RESID 416 (K): N 128.953 128.953 128.498 0.455 RESID 416 (K): HA 4.925 4.925 4.779 0.146 RESID 416 (K): CA 52.800 52.800 56.031 -3.231 RESID 416 (K): CB 31.000 31.000 34.513 -3.513 RESID 416 (K): H 9.154 9.154 8.665 0.489 RESID 417 (T): N 114.926 114.926 119.764 -4.838 RESID 417 (T): HA 4.864 4.864 4.735 0.129 RESID 417 (T): CA 55.919 55.919 60.649 -4.730 RESID 417 (T): CB 69.375 69.375 71.405 -2.030 RESID 417 (T): H 8.095 8.095 8.796 -0.701 RESID 418 (T): N 112.719 112.719 115.514 -2.795 RESID 418 (T): HA 3.835 3.835 4.381 -0.546 RESID 418 (T): CA 61.900 61.900 64.125 -2.225 RESID 418 (T): CB 65.720 65.720 68.723 -3.003 RESID 418 (T): H 8.451 8.451 8.425 0.026 RESID 419 (K): N 117.185 117.185 118.566 -1.381 RESID 419 (K): HA 4.314 4.314 4.424 -0.110 RESID 419 (K): CA 53.000 53.000 56.316 -3.316 RESID 419 (K): CB 31.400 31.400 33.713 -2.313 RESID 419 (K): H 7.401 7.401 7.821 -0.420 RESID 420 (F): N 114.770 114.770 119.513 -4.743 RESID 420 (F): HA 4.816 4.816 4.620 0.197 RESID 420 (F): CA 54.297 54.297 57.980 -3.683 RESID 420 (F): CB 37.500 37.500 42.752 -5.252 RESID 420 (F): H 6.878 6.878 7.431 -0.553 RESID 421 (T): N 116.972 116.972 117.724 -0.752 RESID 421 (T): HA 5.462 5.462 5.129 0.333 RESID 421 (T): CA 57.964 57.964 60.294 -2.330 RESID 421 (T): CB 68.120 68.120 69.651 -1.531 RESID 421 (T): H 8.395 8.395 8.001 0.394 RESID 422 (K): N 127.047 127.047 124.060 2.987 RESID 422 (K): CB 34.363 34.363 36.614 -2.251 RESID 422 (K): H 9.248 9.248 8.233 1.015 RESID 423 (K): N 128.818 128.818 119.012 9.806 RESID 423 (K): HA 5.198 5.198 5.484 -0.286 RESID 423 (K): CA 52.759 52.759 54.862 -2.103 RESID 423 (K): CB 30.178 30.178 36.620 -6.442 RESID 423 (K): H 8.696 8.696 8.522 0.174 RESID 424 (V): N 121.380 121.380 114.522 6.858 RESID 424 (V): HA 5.047 5.047 4.531 0.516 RESID 424 (V): CA 56.500 56.500 60.563 -4.063 RESID 424 (V): CB 29.705 29.705 35.678 -5.973 RESID 424 (V): H 8.953 8.953 8.300 0.653 RESID 425 (Q): N 123.533 123.533 121.869 1.664 RESID 425 (Q): HA 4.790 4.790 4.680 0.110 RESID 425 (Q): CA 51.805 51.805 53.036 -1.231 RESID 425 (Q): CB 28.900 28.900 32.625 -3.725 RESID 425 (Q): H 7.855 7.855 7.988 -0.133 RESID 426 (I): N 125.572 125.572 123.329 2.243 RESID 426 (I): CB 36.957 36.957 41.611 -4.654 RESID 426 (I): H 8.423 8.423 8.108 0.315 RESID 427 (D): N 127.304 127.304 124.930 2.374 RESID 427 (D): HA 5.323 5.323 5.069 0.254 RESID 427 (D): CA 48.890 48.890 51.538 -2.648 RESID 427 (D): CB 41.791 41.791 44.592 -2.801 RESID 427 (D): H 8.972 8.972 8.932 0.040 N HA C CA CB H RESID 220 (W): 6.207 ----- ----- ----- 0.062 0.485 RESID 221 (S): 7.073 0.684 ----- -6.710 -0.865 -0.551 RESID 222 (G): 4.117 ----- ----- -2.728 ----- -1.458 RESID 223 (Q): -3.034 0.669 ----- -3.797 -2.086 0.584 RESID 224 (L): 4.926 -0.004 ----- -2.266 -3.915 0.299 RESID 225 (P): ----- -0.253 ----- -2.259 0.346 ----- RESID 226 (P): ----- -0.208 ----- -2.873 -4.264 ----- RESID 227 (R): 7.236 -0.115 ----- -5.250 -0.302 -0.523 RESID 228 (N): 7.630 ----- ----- ----- -2.767 -0.525 RESID 229 (Y): 3.699 ----- ----- ----- -2.576 0.220 RESID 230 (K): 3.086 ----- ----- ----- ----- -0.235 RESID 231 (N): ----- ----- ----- ----- -2.780 ----- RESID 232 (P): ----- -0.556 ----- -3.161 ----- ----- RESID 233 (I): 0.703 0.160 ----- -1.717 -5.957 -0.831 RESID 234 (Y): 5.400 -0.539 ----- -0.436 -2.313 1.126 RESID 235 (S): -6.529 ----- ----- ----- ----- -0.165 RESID 236 (C): 7.171 -0.419 ----- 2.729 -5.435 1.515 RESID 237 (K): 1.217 0.419 ----- -5.176 ----- -0.031 RESID 238 (V): 2.399 0.905 ----- ----- -1.575 1.271 RESID 239 (F): -2.842 ----- ----- ----- ----- -1.367 RESID 240 (L): -1.577 0.228 ----- -4.242 -4.457 0.089 RESID 241 (G): -2.350 ----- ----- -3.319 ----- 1.191 RESID 242 (G): 5.837 ----- ----- -2.348 ----- -0.090 RESID 243 (V): -3.366 -0.810 ----- -1.629 -4.246 0.327 RESID 244 (P): ----- -0.771 ----- -3.759 ----- ----- RESID 245 (W): -0.138 -0.482 ----- -0.064 -3.246 0.652 RESID 246 (D): -3.684 0.231 ----- -4.697 -4.753 -0.056 RESID 247 (I): 9.758 -0.134 ----- -5.212 -1.222 -1.310 RESID 248 (T): 2.991 ----- ----- ----- ----- -0.089 RESID 249 (E): -3.104 -0.325 ----- -0.953 -1.762 0.789 RESID 250 (A): -0.958 -0.229 ----- -1.884 -3.151 0.248 RESID 251 (G): -1.163 ----- ----- -2.491 ----- 0.191 RESID 252 (L): 2.113 -0.187 ----- -1.501 -2.433 0.664 RESID 253 (V): 3.269 0.291 ----- -1.944 -2.862 0.594 RESID 254 (N): -1.104 -0.410 ----- -2.239 -2.626 0.707 RESID 255 (T): 0.079 -0.442 ----- -2.031 -2.974 0.119 RESID 256 (F): -1.620 ----- ----- ----- -1.787 0.435 RESID 257 (R): 0.360 0.152 ----- ----- -5.332 0.876 RESID 258 (V): -0.574 -0.452 ----- -3.588 -3.199 -1.385 RESID 259 (F): 2.783 -0.563 ----- ----- -3.890 0.097 RESID 260 (G): 2.393 ----- ----- -3.734 ----- 0.243 RESID 261 (S): -5.033 -0.339 ----- -0.645 -1.280 -0.433 RESID 262 (L): 2.332 ----- ----- ----- -3.388 0.680 RESID 263 (S): 1.023 -0.477 ----- -3.404 -3.109 -0.125 RESID 264 (V): 0.461 -0.016 ----- ----- -4.239 0.019 RESID 265 (E): -1.843 -0.550 ----- -3.502 -2.633 -0.025 RESID 268 (G): 2.133 ----- ----- ----- ----- 0.439 RESID 269 (K): 6.380 -0.095 ----- -1.292 ----- -0.696 RESID 270 (D): -2.134 -0.357 ----- -3.069 -3.831 -0.397 RESID 271 (G): 3.268 ----- ----- -1.378 ----- 0.080 RESID 272 (K): 4.214 -0.298 ----- -1.369 -3.110 0.358 RESID 273 (H): 1.907 0.791 ----- -5.639 -1.248 0.065 RESID 274 (P): ----- ----- ----- ----- -0.920 ----- RESID 275 (R): 3.579 -0.047 ----- ----- -1.167 0.211 RESID 276 (C): -3.485 ----- ----- ----- -0.147 -0.245 RESID 277 (P): ----- -0.479 ----- -1.234 ----- ----- RESID 279 (K): -2.542 ----- ----- ----- -1.516 -0.881 RESID 280 (G): 1.648 ----- ----- ----- ----- -0.759 RESID 281 (Y): 0.571 0.656 ----- -4.501 -0.885 -0.135 RESID 282 (V): 0.178 ----- ----- ----- -2.247 -0.464 RESID 283 (Y): 1.284 ----- ----- ----- -4.101 0.867 RESID 284 (L): -0.815 ----- ----- ----- -4.755 0.176 RESID 285 (V): 7.073 -0.214 ----- -3.009 -5.606 0.325 RESID 286 (F): 5.577 ----- ----- ----- -2.381 1.276 RESID 287 (E): -1.554 -0.245 ----- -1.360 -2.619 -0.734 RESID 288 (L): 0.644 1.352 ----- ----- 1.260 0.932 RESID 289 (E): 9.912 -0.166 ----- -2.034 -3.499 -0.517 RESID 290 (K): -1.017 -0.546 ----- -2.746 -3.840 -0.008 RESID 291 (S): 0.691 -0.434 ----- -1.665 -3.325 -1.037 RESID 292 (V): -1.559 -1.198 ----- -3.312 -3.329 -0.473 RESID 293 (R): -0.828 -0.651 ----- -2.024 -2.906 -1.066 RESID 294 (S): 0.105 -0.180 ----- -2.422 -3.078 0.241 RESID 295 (L): 3.975 -1.441 ----- -3.240 -4.371 -0.248 RESID 296 (L): 2.085 -0.345 ----- -2.162 -4.744 0.088 RESID 297 (Q): 2.893 -0.306 ----- -1.710 -3.876 -0.255 RESID 298 (A): -0.594 -0.004 ----- -3.047 -2.997 -0.182 RESID 299 (C): -0.387 -0.206 ----- ----- ----- -0.695 RESID 300 (S): 3.793 ----- ----- ----- -2.514 0.625 RESID 301 (H): 0.435 -0.179 ----- -2.738 -5.309 -0.174 RESID 302 (D): 3.592 0.045 ----- -3.690 -5.570 0.970 RESID 303 (P): ----- -0.324 ----- -1.738 -1.835 ----- RESID 304 (L): 5.638 -0.096 ----- -4.308 -2.670 0.629 RESID 305 (S): 3.538 ----- ----- ----- -2.853 -0.416 RESID 306 (P): ----- -0.524 ----- -2.404 -2.578 ----- RESID 307 (D): -2.384 -0.002 ----- -4.889 -2.422 -0.394 RESID 308 (G): 5.364 ----- ----- -2.053 ----- 0.211 RESID 309 (L): 1.134 -0.606 ----- -2.462 -6.196 -0.243 RESID 310 (S): 0.847 -0.509 ----- -2.540 -5.677 -0.600 RESID 311 (E): 0.147 ----- ----- ----- -3.831 0.084 RESID 312 (Y): 2.110 0.200 ----- -3.017 -4.119 0.354 RESID 313 (Y): 2.177 -0.428 ----- -2.425 ----- -0.203 RESID 314 (F): 5.242 0.520 ----- -1.986 ----- 0.785 RESID 315 (K): 4.708 0.428 ----- -1.028 -3.075 -0.050 RESID 316 (M): -0.188 ----- ----- ----- 0.713 -0.128 RESID 317 (S): 3.698 0.031 ----- -2.242 -1.784 0.693 RESID 318 (S): 1.824 ----- ----- ----- ----- -0.190 RESID 320 (R): -3.328 -0.360 ----- -3.573 -5.106 0.182 RESID 321 (M): 4.825 ----- ----- ----- -3.479 -0.173 RESID 322 (R): 2.494 ----- ----- ----- ----- 0.295 RESID 323 (C): 3.393 -0.571 ----- -1.790 -4.833 0.705 RESID 324 (K): 4.642 0.353 ----- -5.111 0.029 0.136 RESID 325 (E): 7.396 ----- ----- ----- -2.823 0.332 RESID 326 (V): 3.460 0.164 ----- ----- -4.767 0.315 RESID 327 (Q): -1.486 ----- ----- ----- -2.768 0.493 RESID 328 (V): 4.859 ----- ----- ----- -7.227 0.387 RESID 329 (I): 5.599 0.180 ----- ----- -5.113 1.249 RESID 330 (P): ----- 0.572 ----- -2.560 ----- ----- RESID 331 (W): -0.824 ----- ----- ----- -0.271 2.171 RESID 332 (V): 2.300 0.118 ----- -3.370 -4.285 -0.645 RESID 333 (L): -3.840 -0.149 ----- -2.532 -4.643 -0.682 RESID 334 (A): 4.074 -0.094 ----- -1.244 -2.281 -0.386 RESID 335 (D): -0.338 0.114 ----- -2.282 ----- -0.311 RESID 336 (S): 0.373 ----- ----- ----- -4.110 0.117 RESID 337 (N): -1.514 -0.043 ----- -2.616 -0.605 -0.190 RESID 338 (F): 1.744 ----- ----- ----- -4.114 0.670 RESID 339 (V): 6.956 -0.719 ----- -1.645 -4.740 0.232 RESID 340 (R): 3.407 -0.653 ----- -0.809 -3.140 -1.022 RESID 341 (S): -1.195 -0.107 ----- -3.488 -3.590 -0.296 RESID 342 (P): ----- -0.314 ----- -3.031 -2.846 ----- RESID 343 (S): -0.845 -0.326 ----- -1.480 -7.081 0.467 RESID 344 (Q): ----- -0.774 ----- -1.052 ----- ----- RESID 345 (R): 3.194 -0.482 ----- -2.610 -3.475 0.300 RESID 346 (L): 6.352 -0.463 ----- -2.229 -4.912 0.229 RESID 347 (D): 4.764 -1.101 ----- -2.827 -2.334 -0.571 RESID 348 (P): ----- -0.420 ----- -1.548 ----- ----- RESID 349 (S): 1.403 -0.468 ----- -1.664 ----- 0.303 RESID 350 (R): -1.989 -1.045 ----- -3.787 -3.361 -0.839 RESID 351 (T): 3.992 -0.754 ----- -1.247 -3.721 -0.545 RESID 352 (V): -0.845 1.041 ----- -4.014 -4.411 1.142 RESID 353 (F): 1.607 -0.160 ----- -3.554 -2.233 1.044 RESID 354 (V): 0.919 ----- ----- ----- -5.400 0.125 RESID 355 (G): 2.335 ----- ----- -5.129 ----- 0.792 RESID 356 (A): -1.036 -0.171 ----- -3.990 -4.103 -0.104 RESID 357 (L): -0.465 -1.532 ----- -0.727 -2.645 0.412 RESID 359 (G): 11.876 ----- ----- -0.996 ----- -0.205 RESID 360 (M): 2.495 ----- ----- ----- -5.206 3.155 RESID 361 (L): -3.034 ----- ----- ----- -1.518 0.199 RESID 362 (N): 0.982 ----- ----- ----- -3.126 -0.604 RESID 363 (A): 0.868 ----- ----- ----- -4.071 -0.488 RESID 364 (E): 1.691 -1.168 ----- -1.556 -4.447 0.254 RESID 365 (A): -2.649 -0.435 ----- -2.377 -2.196 0.285 RESID 366 (L): -1.584 -0.379 ----- -2.945 -2.719 -0.834 RESID 367 (A): -2.330 -0.291 ----- -2.590 -1.910 0.487 RESID 368 (A): -0.122 -0.302 ----- -2.532 -3.493 0.343 RESID 369 (I): 0.674 -1.346 ----- -3.673 -2.878 0.472 RESID 370 (L): -2.120 0.227 ----- -0.152 ----- -0.239 RESID 371 (N): 6.004 -0.829 ----- 1.152 ----- 0.848 RESID 372 (D): 3.463 -0.460 ----- -1.075 -4.432 0.709 RESID 373 (L): -3.116 -0.237 ----- -2.145 -3.297 -0.275 RESID 374 (F): -1.745 -0.421 ----- -2.569 ----- 0.627 RESID 375 (G): 5.810 ----- ----- -3.567 ----- 0.523 RESID 376 (G): -7.719 ----- ----- -0.890 ----- -0.557 RESID 377 (V): -1.562 -0.855 ----- 1.383 -5.969 0.129 RESID 378 (V): -0.408 -0.175 ----- -2.830 -5.122 0.172 RESID 379 (Y): 4.837 0.173 ----- -2.921 -1.153 -0.705 RESID 380 (A): 5.122 0.140 ----- -2.762 -0.684 0.338 RESID 381 (G): -0.435 ----- ----- -3.356 ----- 0.091 RESID 382 (I): ----- -0.354 ----- -4.322 -6.396 ----- RESID 383 (D): 3.798 -0.808 ----- 2.419 -6.035 -0.249 RESID 384 (T): -0.664 0.275 ----- -3.937 -0.427 0.189 RESID 385 (D): 0.688 ----- ----- ----- -2.320 0.267 RESID 386 (K): ----- ----- ----- ----- -2.052 ----- RESID 387 (H): 4.689 -0.003 ----- -3.316 ----- -0.482 RESID 388 (K): 1.031 ----- ----- ----- -5.841 0.915 RESID 389 (Y): 6.893 ----- ----- ----- 4.428 -0.273 RESID 390 (P): ----- ----- ----- ----- -2.521 ----- RESID 391 (I): -5.422 0.335 ----- -2.023 ----- -1.516 RESID 392 (G): 5.568 ----- ----- -2.195 ----- -0.625 RESID 393 (S): -2.110 0.050 ----- -2.918 -0.565 -0.579 RESID 394 (G): 1.010 ----- ----- -2.769 ----- 0.475 RESID 395 (R): 2.907 0.325 ----- -3.829 -3.388 0.349 RESID 396 (V): 0.792 1.105 ----- -1.915 -3.379 0.014 RESID 397 (T): -1.808 ----- ----- ----- -0.937 0.075 RESID 398 (F): 0.811 0.934 ----- -3.066 0.129 0.134 RESID 399 (N): -0.796 ----- ----- ----- -5.888 0.906 RESID 400 (N): -5.452 -0.114 ----- -2.964 ----- -0.555 RESID 401 (Q): -0.292 ----- ----- ----- ----- 0.173 RESID 402 (R): 3.479 -0.180 ----- -1.315 -3.372 -0.395 RESID 403 (S): 3.253 -0.064 ----- 0.380 ----- 1.197 RESID 404 (Y): -4.953 -1.205 ----- -3.639 ----- -1.580 RESID 405 (L): 1.702 -0.429 ----- -2.985 -2.028 0.525 RESID 406 (K): 1.520 -0.404 ----- -0.818 -1.913 0.618 RESID 407 (A): 3.504 -1.256 ----- -2.877 -2.533 -0.006 RESID 408 (V): -0.014 -0.787 ----- -1.998 -2.897 0.210 RESID 409 (S): -1.369 -0.280 ----- -1.589 -3.337 0.009 RESID 410 (A): 1.155 -0.185 ----- -0.511 -3.402 -0.023 RESID 411 (A): -4.911 -0.144 ----- 0.552 -2.273 -0.758 RESID 412 (F): 3.102 -0.256 ----- -3.555 -3.150 1.366 RESID 413 (V): 1.140 ----- ----- ----- -2.159 -0.128 RESID 414 (E): 6.899 0.477 ----- -2.031 -2.233 0.419 RESID 415 (I): 3.720 ----- ----- ----- -0.691 -0.023 RESID 416 (K): 0.455 0.146 ----- -3.231 -3.513 0.489 RESID 417 (T): -4.838 0.129 ----- -4.730 -2.030 -0.701 RESID 418 (T): -2.795 -0.546 ----- -2.225 -3.003 0.026 RESID 419 (K): -1.381 -0.110 ----- -3.316 -2.313 -0.420 RESID 420 (F): -4.743 0.197 ----- -3.683 -5.252 -0.553 RESID 421 (T): -0.752 0.333 ----- -2.330 -1.531 0.394 RESID 422 (K): 2.987 ----- ----- ----- -2.251 1.015 RESID 423 (K): 9.806 -0.286 ----- -2.103 -6.442 0.174 RESID 424 (V): 6.858 0.516 ----- -4.063 -5.973 0.653 RESID 425 (Q): 1.664 0.110 ----- -1.231 -3.725 -0.133 RESID 426 (I): 2.243 ----- ----- ----- -4.654 0.315 RESID 427 (D): 2.374 0.254 ----- -2.648 -2.801 0.040 DATA CS_STAT_INFO N RMS: 3.690 ppm Count: 188 Average Difference: -1.394 +/- 3.426 ppm DATA CS_STAT_INFO HA RMS: 0.542 ppm Count: 169 Average Difference: 0.213 +/- 0.500 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.871 ppm Count: 146 Average Difference: 2.482 +/- 1.448 ppm DATA CS_STAT_INFO CB RMS: 3.541 ppm Count: 160 Average Difference: 3.078 +/- 1.758 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 188 Average Difference: -0.085 +/- 0.655 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 114.807 4.057 RESID 219 (T): HA 5.281 5.281 4.254 1.027 RESID 219 (T): CA 58.257 58.257 63.030 -4.773 RESID 219 (T): CB 68.621 68.621 68.829 -0.208 RESID 219 (T): H 8.401 8.401 7.785 0.616 RESID 220 (W): N 127.537 127.537 123.299 4.238 RESID 220 (W): CB 30.305 30.305 31.288 -0.983 RESID 220 (W): H 9.110 9.110 8.507 0.603 RESID 221 (S): N 122.817 122.817 114.716 8.101 RESID 221 (S): HA 4.918 4.918 4.166 0.752 RESID 221 (S): CA 52.565 52.565 59.206 -6.641 RESID 221 (S): CB 61.639 61.639 62.532 -0.894 RESID 221 (S): H 7.608 7.608 7.894 -0.286 RESID 222 (G): N 110.307 110.307 105.566 4.741 RESID 222 (G): CA 42.022 42.022 44.883 -2.861 RESID 222 (G): H 5.867 5.867 7.663 -1.796 RESID 223 (Q): N 120.227 120.227 117.684 2.543 RESID 223 (Q): HA 4.436 4.436 3.919 0.517 RESID 223 (Q): CA 51.100 51.100 56.900 -5.800 RESID 223 (Q): CB 27.570 27.570 28.820 -1.250 RESID 223 (Q): H 8.123 8.123 7.761 0.362 RESID 224 (L): N 125.745 125.745 112.073 13.672 RESID 224 (L): HA 4.467 4.467 4.641 -0.174 RESID 224 (L): CA 50.060 50.060 53.962 -3.902 RESID 224 (L): CB 36.893 36.893 42.028 -5.135 RESID 224 (L): H 8.683 8.683 7.278 1.405 RESID 225 (P): HA 4.277 4.277 4.682 -0.405 RESID 225 (P): CA 59.348 59.348 62.072 -2.724 RESID 225 (P): CB 31.332 31.332 31.299 0.033 RESID 226 (P): HA 4.212 4.212 4.466 -0.254 RESID 226 (P): CA 59.552 59.552 62.834 -3.282 RESID 226 (P): CB 28.575 28.575 32.606 -4.031 RESID 227 (R): N 122.257 122.257 121.144 1.113 RESID 227 (R): HA 4.026 4.026 4.750 -0.725 RESID 227 (R): CA 51.800 51.800 55.246 -3.446 RESID 227 (R): CB 27.425 27.425 32.938 -5.513 RESID 227 (R): H 8.242 8.242 8.287 -0.045 RESID 228 (N): N 122.350 122.350 117.144 5.206 RESID 228 (N): CB 36.230 36.230 37.490 -1.260 RESID 228 (N): H 8.118 8.118 8.728 -0.610 RESID 229 (Y): N 121.595 121.595 116.965 4.630 RESID 229 (Y): CB 36.457 36.457 38.314 -1.857 RESID 229 (Y): H 7.980 7.980 6.926 1.054 RESID 230 (K): N 124.331 124.331 119.347 4.984 RESID 230 (K): H 8.493 8.493 7.983 0.510 RESID 231 (N): CB 35.391 35.391 38.176 -2.785 RESID 232 (P): HA 3.959 3.959 4.476 -0.517 RESID 232 (P): CA 60.032 60.032 62.711 -2.679 RESID 233 (I): N 121.736 121.736 116.794 4.942 RESID 233 (I): HA 3.975 3.975 4.088 -0.113 RESID 233 (I): CA 56.870 56.870 59.684 -2.814 RESID 233 (I): CB 36.395 36.395 40.549 -4.154 RESID 233 (I): H 7.109 7.109 8.047 -0.938 RESID 234 (Y): N 127.901 127.901 118.178 9.723 RESID 234 (Y): HA 5.062 5.062 4.880 0.182 RESID 234 (Y): CA 55.705 55.705 58.276 -2.571 RESID 234 (Y): CB 37.805 37.805 40.001 -2.196 RESID 234 (Y): H 9.341 9.341 8.646 0.695 RESID 235 (S): N 111.601 111.601 115.216 -3.615 RESID 235 (S): H 8.721 8.721 8.685 0.036 RESID 236 (C): N 124.914 124.914 118.126 6.788 RESID 236 (C): HA 4.154 4.154 4.708 -0.554 RESID 236 (C): CA 59.700 59.700 57.246 2.454 RESID 236 (C): CB 24.610 24.610 30.201 -5.591 RESID 236 (C): H 8.971 8.971 7.374 1.597 RESID 237 (K): N 122.800 122.800 120.279 2.521 RESID 237 (K): HA 4.304 4.304 4.188 0.116 RESID 237 (K): CA 51.609 51.609 56.653 -5.044 RESID 237 (K): H 8.362 8.362 8.472 -0.110 RESID 238 (V): N 121.559 121.559 117.718 3.841 RESID 238 (V): HA 5.234 5.234 4.559 0.675 RESID 238 (V): CB 33.107 33.107 35.425 -2.318 RESID 238 (V): H 8.880 8.880 7.713 1.167 RESID 239 (F): N 127.003 127.003 129.017 -2.014 RESID 239 (F): H 7.406 7.406 8.913 -1.507 RESID 240 (L): N 128.555 128.555 128.613 -0.058 RESID 240 (L): HA 5.143 5.143 5.372 -0.229 RESID 240 (L): CA 49.556 49.556 53.716 -4.160 RESID 240 (L): CB 41.336 41.336 44.912 -3.576 RESID 240 (L): H 8.131 8.131 8.193 -0.062 RESID 241 (G): N 108.779 108.779 111.368 -2.589 RESID 241 (G): CA 41.260 41.260 44.849 -3.589 RESID 241 (G): H 9.078 9.078 9.006 0.072 RESID 242 (G): N 112.950 112.950 107.528 5.422 RESID 242 (G): CA 43.174 43.174 45.068 -1.894 RESID 242 (G): H 8.119 8.119 8.630 -0.511 RESID 243 (V): N 114.959 114.959 118.231 -3.272 RESID 243 (V): HA 3.950 3.950 4.263 -0.313 RESID 243 (V): CA 56.800 56.800 59.327 -2.527 RESID 243 (V): CB 28.034 28.034 31.092 -3.058 RESID 243 (V): H 7.480 7.480 7.285 0.195 RESID 244 (P): HA 3.801 3.801 4.630 -0.829 RESID 244 (P): CA 60.448 60.448 63.504 -3.056 RESID 245 (W): N 122.449 122.449 119.864 2.585 RESID 245 (W): HA 4.232 4.232 4.934 -0.702 RESID 245 (W): CA 55.336 55.336 56.298 -0.962 RESID 245 (W): CB 25.386 25.386 30.934 -5.548 RESID 245 (W): H 7.847 7.847 7.188 0.659 RESID 246 (D): N 116.494 116.494 116.836 -0.342 RESID 246 (D): HA 4.313 4.313 5.117 -0.804 RESID 246 (D): CA 49.500 49.500 53.921 -4.421 RESID 246 (D): CB 35.471 35.471 43.652 -8.181 RESID 246 (D): H 7.953 7.953 8.428 -0.475 RESID 247 (I): N 122.767 122.767 116.469 6.298 RESID 247 (I): HA 4.058 4.058 4.503 -0.445 RESID 247 (I): CA 56.600 56.600 61.211 -4.611 RESID 247 (I): CB 36.332 36.332 39.859 -3.527 RESID 247 (I): H 7.077 7.077 8.331 -1.254 RESID 248 (T): N 112.724 112.724 115.307 -2.583 RESID 248 (T): H 7.198 7.198 7.566 -0.368 RESID 249 (E): N 122.618 122.618 123.327 -0.709 RESID 249 (E): HA 3.882 3.882 3.848 0.034 RESID 249 (E): CA 58.000 58.000 58.614 -0.614 RESID 249 (E): CB 27.030 27.030 28.496 -1.466 RESID 249 (E): H 9.308 9.308 8.772 0.536 RESID 250 (A): N 120.000 120.000 120.600 -0.600 RESID 250 (A): HA 4.008 4.008 4.159 -0.151 RESID 250 (A): CA 52.000 52.000 53.553 -1.553 RESID 250 (A): CB 15.057 15.057 18.243 -3.186 RESID 250 (A): H 8.484 8.484 8.090 0.394 RESID 251 (G): N 107.042 107.042 108.670 -1.628 RESID 251 (G): CA 44.257 44.257 46.713 -2.456 RESID 251 (G): H 7.841 7.841 7.353 0.488 RESID 252 (L): N 124.962 124.962 122.808 2.154 RESID 252 (L): HA 3.997 3.997 3.978 0.019 RESID 252 (L): CA 55.660 55.660 57.298 -1.638 RESID 252 (L): CB 39.869 39.869 42.306 -2.438 RESID 252 (L): H 8.097 8.097 7.505 0.592 RESID 253 (V): N 121.233 121.233 118.569 2.664 RESID 253 (V): HA 3.403 3.403 3.110 0.293 RESID 253 (V): CA 64.418 64.418 66.244 -1.826 RESID 253 (V): CB 28.637 28.637 31.504 -2.867 RESID 253 (V): H 8.739 8.739 7.432 1.307 RESID 254 (N): N 116.255 116.255 117.241 -0.986 RESID 254 (N): HA 4.215 4.215 4.545 -0.330 RESID 254 (N): CA 53.200 53.200 55.045 -1.845 RESID 254 (N): CB 35.334 35.334 37.859 -2.525 RESID 254 (N): H 8.414 8.414 8.321 0.093 RESID 255 (T): N 115.375 115.375 114.119 1.256 RESID 255 (T): HA 3.776 3.776 4.217 -0.441 RESID 255 (T): CA 63.571 63.571 64.320 -0.749 RESID 255 (T): CB 66.152 66.152 69.418 -3.266 RESID 255 (T): H 7.546 7.546 7.438 0.108 RESID 256 (F): N 115.027 115.027 116.903 -1.876 RESID 256 (F): CB 37.505 37.505 39.344 -1.839 RESID 256 (F): H 7.652 7.652 7.066 0.586 RESID 257 (R): N 121.388 121.388 121.944 -0.556 RESID 257 (R): HA 4.641 4.641 4.376 0.265 RESID 257 (R): CB 25.500 25.500 28.797 -3.297 RESID 257 (R): H 8.636 8.636 8.068 0.568 RESID 258 (V): N 116.444 116.444 119.506 -3.062 RESID 258 (V): HA 3.741 3.741 3.872 -0.131 RESID 258 (V): CA 60.412 60.412 64.481 -4.069 RESID 258 (V): CB 27.681 27.681 30.753 -3.072 RESID 258 (V): H 6.779 6.779 8.063 -1.284 RESID 259 (F): N 119.712 119.712 120.267 -0.555 RESID 259 (F): HA 4.460 4.460 4.543 -0.083 RESID 259 (F): CB 35.648 35.648 38.958 -3.310 RESID 259 (F): H 7.583 7.583 8.021 -0.438 RESID 260 (G): N 110.209 110.209 107.995 2.214 RESID 260 (G): CA 41.405 41.405 45.887 -4.482 RESID 260 (G): H 7.589 7.589 8.029 -0.440 RESID 261 (S): N 113.085 113.085 115.513 -2.428 RESID 261 (S): HA 4.257 4.257 4.634 -0.377 RESID 261 (S): CA 57.130 57.130 58.098 -0.968 RESID 261 (S): CB 60.391 60.391 63.449 -3.058 RESID 261 (S): H 8.002 8.002 8.301 -0.299 RESID 262 (L): N 124.036 124.036 122.029 2.007 RESID 262 (L): CB 41.152 41.152 43.367 -2.215 RESID 262 (L): H 8.232 8.232 8.098 0.134 RESID 263 (S): N 114.139 114.139 118.848 -4.709 RESID 263 (S): HA 4.404 4.404 4.785 -0.381 RESID 263 (S): CA 54.057 54.057 57.428 -3.371 RESID 263 (S): CB 62.986 62.986 65.918 -2.932 RESID 263 (S): H 8.018 8.018 8.201 -0.183 RESID 264 (V): N 120.516 120.516 119.668 0.848 RESID 264 (V): HA 4.607 4.607 4.176 0.431 RESID 264 (V): CB 31.290 31.290 35.299 -4.009 RESID 264 (V): H 8.483 8.483 8.417 0.066 RESID 265 (E): N 124.416 124.416 125.189 -0.773 RESID 265 (E): HA 4.359 4.359 4.623 -0.264 RESID 265 (E): CA 51.600 51.600 54.368 -2.768 RESID 265 (E): CB 31.000 31.000 31.647 -0.647 RESID 265 (E): H 8.766 8.766 8.273 0.493 RESID 268 (G): N 111.903 111.903 107.866 4.037 RESID 268 (G): H 8.817 8.817 8.545 0.272 RESID 269 (K): N 125.582 125.582 121.343 4.239 RESID 269 (K): HA 3.926 3.926 4.258 -0.332 RESID 269 (K): CA 55.757 55.757 56.886 -1.129 RESID 269 (K): H 7.822 7.822 8.046 -0.224 RESID 270 (D): N 116.649 116.649 121.881 -5.232 RESID 270 (D): HA 4.444 4.444 4.836 -0.392 RESID 270 (D): CA 50.535 50.535 53.651 -3.116 RESID 270 (D): CB 37.500 37.500 42.097 -4.597 RESID 270 (D): H 8.057 8.057 8.481 -0.424 RESID 271 (G): N 109.457 109.457 108.466 0.991 RESID 271 (G): CA 43.301 43.301 44.935 -1.634 RESID 271 (G): H 7.676 7.676 7.619 0.057 RESID 272 (K): N 125.251 125.251 119.836 5.415 RESID 272 (K): HA 3.957 3.957 4.251 -0.294 RESID 272 (K): CA 54.500 54.500 55.750 -1.250 RESID 272 (K): CB 30.225 30.225 32.638 -2.413 RESID 272 (K): H 8.541 8.541 8.273 0.268 RESID 273 (H): N 117.100 117.100 114.393 2.707 RESID 273 (H): HA 5.104 5.104 4.383 0.721 RESID 273 (H): CA 50.422 50.422 55.800 -5.378 RESID 273 (H): CB 27.157 27.157 29.039 -1.882 RESID 273 (H): H 8.300 8.300 8.231 0.069 RESID 274 (P): CB 29.097 29.097 31.820 -2.724 RESID 275 (R): N 119.291 119.291 117.081 2.210 RESID 275 (R): HA 4.483 4.483 4.395 0.088 RESID 275 (R): CB 28.772 28.772 29.085 -0.313 RESID 275 (R): H 8.462 8.462 8.113 0.349 RESID 276 (C): N 118.200 118.200 117.734 0.466 RESID 276 (C): CB 26.419 26.419 27.236 -0.817 RESID 276 (C): H 7.761 7.761 7.479 0.282 RESID 277 (P): HA 4.109 4.109 4.705 -0.596 RESID 277 (P): CA 60.725 60.725 62.179 -1.454 RESID 279 (K): N 118.721 118.721 123.239 -4.518 RESID 279 (K): CB 30.831 30.831 34.706 -3.874 RESID 279 (K): H 7.631 7.631 8.101 -0.470 RESID 280 (G): N 107.027 107.027 108.163 -1.136 RESID 280 (G): H 7.666 7.666 8.646 -0.980 RESID 281 (Y): N 116.436 116.436 115.246 1.190 RESID 281 (Y): HA 5.322 5.322 4.786 0.536 RESID 281 (Y): CA 52.118 52.118 56.300 -4.182 RESID 281 (Y): CB 38.957 38.957 40.504 -1.547 RESID 281 (Y): H 6.933 6.933 7.135 -0.202 RESID 282 (V): N 113.158 113.158 113.219 -0.061 RESID 282 (V): CB 32.278 32.278 33.948 -1.670 RESID 282 (V): H 8.070 8.070 8.441 -0.371 RESID 283 (Y): N 117.748 117.748 113.242 4.506 RESID 283 (Y): CB 38.000 38.000 40.501 -2.501 RESID 283 (Y): H 8.730 8.730 7.240 1.490 RESID 284 (L): N 120.239 120.239 121.456 -1.217 RESID 284 (L): CB 39.032 39.032 44.409 -5.377 RESID 284 (L): H 8.609 8.609 8.814 -0.205 RESID 285 (V): N 122.272 122.272 114.189 8.083 RESID 285 (V): HA 3.995 3.995 4.242 -0.247 RESID 285 (V): CA 58.300 58.300 61.621 -3.321 RESID 285 (V): CB 28.109 28.109 33.377 -5.268 RESID 285 (V): H 8.476 8.476 8.281 0.195 RESID 286 (F): N 128.522 128.522 120.910 7.612 RESID 286 (F): CB 36.752 36.752 40.134 -3.382 RESID 286 (F): H 8.632 8.632 7.502 1.130 RESID 287 (E): N 120.283 120.283 122.733 -2.450 RESID 287 (E): HA 3.922 3.922 4.310 -0.388 RESID 287 (E): CA 56.105 56.105 56.012 0.093 RESID 287 (E): CB 27.479 27.479 28.263 -0.784 RESID 287 (E): H 7.759 7.759 8.787 -1.028 RESID 288 (L): N 116.969 116.969 121.706 -4.737 RESID 288 (L): HA 4.698 4.698 4.038 0.660 RESID 288 (L): CB 42.332 42.332 40.951 1.381 RESID 288 (L): H 8.334 8.334 8.067 0.267 RESID 289 (E): N 126.093 126.093 117.283 8.810 RESID 289 (E): HA 3.700 3.700 4.509 -0.809 RESID 289 (E): CA 57.392 57.392 57.399 -0.007 RESID 289 (E): CB 25.459 25.459 31.953 -6.494 RESID 289 (E): H 8.531 8.531 7.704 0.827 RESID 290 (K): N 117.668 117.668 120.309 -2.641 RESID 290 (K): HA 3.767 3.767 4.307 -0.540 RESID 290 (K): CA 55.988 55.988 59.426 -3.438 RESID 290 (K): CB 28.619 28.619 33.029 -4.410 RESID 290 (K): H 8.156 8.156 9.080 -0.924 RESID 291 (S): N 116.698 116.698 116.452 0.246 RESID 291 (S): HA 3.907 3.907 3.781 0.126 RESID 291 (S): CA 58.720 58.720 61.086 -2.366 RESID 291 (S): CB 60.000 60.000 62.829 -2.829 RESID 291 (S): H 7.469 7.469 7.751 -0.282 RESID 292 (V): N 121.069 121.069 121.205 -0.136 RESID 292 (V): HA 2.578 2.578 3.630 -1.052 RESID 292 (V): CA 63.360 63.360 66.642 -3.282 RESID 292 (V): CB 28.330 28.330 31.229 -2.899 RESID 292 (V): H 6.979 6.979 7.476 -0.497 RESID 293 (R): N 117.043 117.043 118.316 -1.273 RESID 293 (R): HA 3.327 3.327 4.165 -0.838 RESID 293 (R): CA 57.064 57.064 59.155 -2.091 RESID 293 (R): CB 26.557 26.557 29.642 -3.085 RESID 293 (R): H 6.697 6.697 7.735 -1.038 RESID 294 (S): N 115.787 115.787 116.174 -0.387 RESID 294 (S): HA 4.024 4.024 4.329 -0.305 RESID 294 (S): CA 58.715 58.715 60.844 -2.129 RESID 294 (S): CB 59.891 59.891 63.252 -3.361 RESID 294 (S): H 7.754 7.754 7.484 0.270 RESID 295 (L): N 125.452 125.452 122.102 3.350 RESID 295 (L): HA 2.587 2.587 3.907 -1.320 RESID 295 (L): CA 54.505 54.505 57.526 -3.021 RESID 295 (L): CB 37.195 37.195 41.252 -4.057 RESID 295 (L): H 7.498 7.498 7.532 -0.034 RESID 296 (L): N 117.897 117.897 115.805 2.092 RESID 296 (L): HA 3.615 3.615 4.059 -0.444 RESID 296 (L): CA 55.000 55.000 56.841 -1.841 RESID 296 (L): CB 36.579 36.579 41.396 -4.817 RESID 296 (L): H 7.912 7.912 7.401 0.511 RESID 297 (Q): N 117.700 117.700 115.847 1.853 RESID 297 (Q): HA 4.035 4.035 4.300 -0.265 RESID 297 (Q): CA 55.067 55.067 56.603 -1.536 RESID 297 (Q): CB 25.551 25.551 29.335 -3.784 RESID 297 (Q): H 7.425 7.425 7.481 -0.056 RESID 298 (A): N 121.364 121.364 120.877 0.487 RESID 298 (A): HA 4.517 4.517 4.444 0.073 RESID 298 (A): CA 49.605 49.605 52.526 -2.921 RESID 298 (A): CB 17.166 17.166 20.006 -2.840 RESID 298 (A): H 7.457 7.457 7.682 -0.225 RESID 299 (C): N 117.683 117.683 117.567 0.116 RESID 299 (C): HA 4.891 4.891 5.010 -0.119 RESID 299 (C): H 7.300 7.300 7.451 -0.151 RESID 300 (S): N 118.007 118.007 114.053 3.954 RESID 300 (S): CB 61.478 61.478 65.494 -4.016 RESID 300 (S): H 9.383 9.383 8.492 0.891 RESID 301 (H): N 120.843 120.843 120.273 0.570 RESID 301 (H): HA 4.989 4.989 4.923 0.066 RESID 301 (H): CA 52.766 52.766 55.075 -2.309 RESID 301 (H): CB 28.152 28.152 33.295 -5.143 RESID 301 (H): H 8.381 8.381 8.712 -0.331 RESID 302 (D): N 125.287 125.287 121.036 4.251 RESID 302 (D): HA 4.817 4.817 4.743 0.074 RESID 302 (D): CA 48.413 48.413 52.324 -3.910 RESID 302 (D): CB 38.405 38.405 43.668 -5.263 RESID 302 (D): H 8.505 8.505 7.107 1.398 RESID 303 (P): HA 4.278 4.278 4.604 -0.326 RESID 303 (P): CA 60.652 60.652 63.283 -2.631 RESID 303 (P): CB 29.066 29.066 31.580 -2.514 RESID 304 (L): N 120.962 120.962 117.711 3.251 RESID 304 (L): HA 4.224 4.224 3.985 0.239 RESID 304 (L): CA 51.800 51.800 55.900 -4.100 RESID 304 (L): CB 38.729 38.729 40.660 -1.931 RESID 304 (L): H 8.142 8.142 7.372 0.770 RESID 305 (S): N 117.041 117.041 111.843 5.198 RESID 305 (S): CB 60.600 60.600 62.559 -1.959 RESID 305 (S): H 7.552 7.552 8.301 -0.749 RESID 306 (P): HA 4.289 4.289 4.507 -0.218 RESID 306 (P): CA 61.348 61.348 64.265 -2.917 RESID 306 (P): CB 28.936 28.936 31.926 -2.990 RESID 307 (D): N 117.212 117.212 117.095 0.117 RESID 307 (D): HA 4.448 4.448 4.833 -0.385 RESID 307 (D): CA 51.351 51.351 53.640 -2.289 RESID 307 (D): CB 38.105 38.105 41.810 -3.705 RESID 307 (D): H 7.952 7.952 8.044 -0.092 RESID 308 (G): N 108.572 108.572 106.704 1.868 RESID 308 (G): CA 43.120 43.120 46.050 -2.930 RESID 308 (G): H 7.953 7.953 7.696 0.257 RESID 309 (L): N 121.447 121.447 115.258 6.189 RESID 309 (L): HA 4.311 4.311 4.864 -0.553 RESID 309 (L): CA 51.650 51.650 53.419 -1.769 RESID 309 (L): CB 39.532 39.532 44.218 -4.686 RESID 309 (L): H 7.780 7.780 7.519 0.261 RESID 310 (S): N 116.971 116.971 117.048 -0.077 RESID 310 (S): HA 4.406 4.406 4.640 -0.234 RESID 310 (S): CA 55.048 55.048 57.353 -2.305 RESID 310 (S): CB 61.180 61.180 65.089 -3.909 RESID 310 (S): H 8.039 8.039 8.493 -0.454 RESID 311 (E): N 122.896 122.896 119.519 3.377 RESID 311 (E): CB 29.305 29.305 33.758 -4.454 RESID 311 (E): H 8.209 8.209 8.048 0.161 RESID 312 (Y): N 122.736 122.736 118.158 4.578 RESID 312 (Y): HA 5.114 5.114 5.110 0.004 RESID 312 (Y): CA 54.166 54.166 56.549 -2.383 RESID 312 (Y): CB 37.905 37.905 41.553 -3.648 RESID 312 (Y): H 8.540 8.540 8.254 0.286 RESID 313 (Y): N 118.915 118.915 118.318 0.597 RESID 313 (Y): HA 5.110 5.110 5.429 -0.319 RESID 313 (Y): CA 54.492 54.492 56.917 -2.425 RESID 313 (Y): H 8.616 8.616 8.932 -0.316 RESID 314 (F): N 125.367 125.367 119.180 6.187 RESID 314 (F): HA 5.546 5.546 5.057 0.489 RESID 314 (F): CA 54.083 54.083 56.107 -2.024 RESID 314 (F): H 9.480 9.480 9.105 0.375 RESID 315 (K): N 127.412 127.412 122.533 4.879 RESID 315 (K): HA 4.969 4.969 4.492 0.477 RESID 315 (K): CA 53.717 53.717 54.814 -1.097 RESID 315 (K): CB 30.210 30.210 31.986 -1.776 RESID 315 (K): H 7.404 7.404 7.066 0.338 RESID 316 (M): N 122.537 122.537 118.875 3.662 RESID 316 (M): CB 33.595 33.595 32.052 1.543 RESID 316 (M): H 8.668 8.668 7.877 0.791 RESID 317 (S): N 115.991 115.991 117.184 -1.193 RESID 317 (S): HA 4.811 4.811 4.616 0.195 RESID 317 (S): CA 54.400 54.400 59.622 -5.222 RESID 317 (S): CB 62.700 62.700 63.489 -0.788 RESID 317 (S): H 8.261 8.261 8.081 0.180 RESID 318 (S): N 119.351 119.351 120.051 -0.700 RESID 318 (S): H 8.712 8.712 8.335 0.377 RESID 320 (R): N 116.241 116.241 115.853 0.388 RESID 320 (R): HA 4.173 4.173 4.398 -0.225 RESID 320 (R): CA 53.343 53.343 55.903 -2.560 RESID 320 (R): CB 26.678 26.678 30.663 -3.985 RESID 320 (R): H 8.467 8.467 7.947 0.520 RESID 321 (M): N 119.464 119.464 119.239 0.225 RESID 321 (M): CB 30.305 30.305 34.163 -3.858 RESID 321 (M): H 7.657 7.657 7.422 0.235 RESID 322 (R): N 123.100 123.100 118.665 4.435 RESID 322 (R): H 8.239 8.239 8.475 -0.236 RESID 323 (C): N 119.900 119.900 117.579 2.321 RESID 323 (C): HA 4.062 4.062 4.927 -0.865 RESID 323 (C): CA 55.848 55.848 57.019 -1.171 RESID 323 (C): CB 24.344 24.344 31.233 -6.889 RESID 323 (C): H 8.335 8.335 7.666 0.669 RESID 324 (K): N 126.400 126.400 119.014 7.386 RESID 324 (K): HA 4.339 4.339 4.704 -0.365 RESID 324 (K): CA 51.770 51.770 55.358 -3.588 RESID 324 (K): CB 31.952 31.952 34.973 -3.021 RESID 324 (K): H 8.687 8.687 8.146 0.541 RESID 325 (E): N 126.339 126.339 119.478 6.861 RESID 325 (E): CB 27.457 27.457 30.391 -2.934 RESID 325 (E): H 8.612 8.612 8.650 -0.038 RESID 326 (V): N 124.540 124.540 120.137 4.403 RESID 326 (V): HA 4.598 4.598 4.412 0.186 RESID 326 (V): CB 31.062 31.062 36.645 -5.583 RESID 326 (V): H 9.125 9.125 8.589 0.536 RESID 327 (Q): N 126.554 126.554 122.739 3.815 RESID 327 (Q): CB 26.648 26.648 32.098 -5.450 RESID 327 (Q): H 8.843 8.843 8.858 -0.015 RESID 328 (V): N 128.378 128.378 119.242 9.136 RESID 328 (V): CB 28.740 28.740 35.035 -6.295 RESID 328 (V): H 8.404 8.404 8.870 -0.466 RESID 329 (I): N 127.033 127.033 121.945 5.088 RESID 329 (I): HA 5.034 5.034 4.632 0.402 RESID 329 (I): CB 35.900 35.900 41.074 -5.174 RESID 329 (I): H 9.475 9.475 8.160 1.315 RESID 330 (P): HA 5.209 5.209 4.617 0.592 RESID 330 (P): CA 59.600 59.600 62.181 -2.582 RESID 331 (W): N 120.805 120.805 122.055 -1.250 RESID 331 (W): CB 29.589 29.589 30.102 -0.513 RESID 331 (W): H 10.250 10.250 8.136 2.114 RESID 332 (V): N 130.500 130.500 127.555 2.945 RESID 332 (V): HA 4.886 4.886 4.087 0.799 RESID 332 (V): CA 57.871 57.871 61.590 -3.719 RESID 332 (V): CB 28.900 28.900 32.967 -4.067 RESID 332 (V): H 7.842 7.842 8.557 -0.716 RESID 333 (L): N 125.955 125.955 127.732 -1.777 RESID 333 (L): HA 4.080 4.080 4.241 -0.161 RESID 333 (L): CA 55.500 55.500 57.727 -2.227 RESID 333 (L): CB 37.573 37.573 42.095 -4.522 RESID 333 (L): H 8.452 8.452 9.021 -0.569 RESID 334 (A): N 120.741 120.741 118.173 2.568 RESID 334 (A): HA 4.096 4.096 4.031 0.065 RESID 334 (A): CA 51.210 51.210 53.666 -2.456 RESID 334 (A): CB 15.908 15.908 18.154 -2.246 RESID 334 (A): H 7.952 7.952 8.578 -0.626 RESID 335 (D): N 116.263 116.263 115.483 0.780 RESID 335 (D): HA 4.921 4.921 4.763 0.158 RESID 335 (D): CA 52.320 52.320 54.582 -2.262 RESID 335 (D): H 7.677 7.677 8.356 -0.679 RESID 336 (S): N 113.949 113.949 114.005 -0.056 RESID 336 (S): CB 61.415 61.415 65.760 -4.345 RESID 336 (S): H 7.891 7.891 8.336 -0.445 RESID 337 (N): N 117.100 117.100 118.098 -0.998 RESID 337 (N): HA 5.250 5.250 5.125 0.125 RESID 337 (N): CA 50.433 50.433 52.675 -2.242 RESID 337 (N): CB 41.491 41.491 41.409 0.082 RESID 337 (N): H 7.434 7.434 8.318 -0.884 RESID 338 (F): N 121.800 121.800 118.296 3.504 RESID 338 (F): CB 38.609 38.609 42.922 -4.313 RESID 338 (F): H 8.619 8.619 8.483 0.136 RESID 339 (V): N 127.256 127.256 124.081 3.175 RESID 339 (V): HA 4.056 4.056 4.638 -0.582 RESID 339 (V): CA 57.700 57.700 60.222 -2.522 RESID 339 (V): CB 30.120 30.120 35.175 -5.055 RESID 339 (V): H 7.764 7.764 7.569 0.195 RESID 340 (R): N 126.521 126.521 125.729 0.792 RESID 340 (R): HA 3.806 3.806 4.424 -0.618 RESID 340 (R): CA 54.556 54.556 55.885 -1.329 RESID 340 (R): CB 28.252 28.252 31.998 -3.747 RESID 340 (R): H 7.732 7.732 9.091 -1.359 RESID 341 (S): N 112.448 112.448 116.694 -4.246 RESID 341 (S): HA 4.809 4.809 4.790 0.019 RESID 341 (S): CA 51.743 51.743 56.380 -4.637 RESID 341 (S): CB 61.450 61.450 63.862 -2.412 RESID 341 (S): H 7.501 7.501 7.671 -0.170 RESID 342 (P): HA 4.146 4.146 4.548 -0.402 RESID 342 (P): CA 60.820 60.820 63.976 -3.156 RESID 342 (P): CB 29.078 29.078 32.179 -3.101 RESID 343 (S): N 113.854 113.854 110.890 2.964 RESID 343 (S): HA 4.182 4.182 4.555 -0.373 RESID 343 (S): CA 55.912 55.912 57.941 -2.029 RESID 343 (S): CB 57.500 57.500 64.218 -6.718 RESID 343 (S): H 8.012 8.012 7.865 0.147 RESID 344 (Q): HA 3.729 3.729 4.461 -0.732 RESID 344 (Q): CA 54.023 54.023 55.761 -1.738 RESID 345 (R): N 122.400 122.400 119.144 3.256 RESID 345 (R): HA 4.128 4.128 4.573 -0.445 RESID 345 (R): CA 52.652 52.652 54.877 -2.225 RESID 345 (R): CB 28.152 28.152 31.224 -3.072 RESID 345 (R): H 8.146 8.146 8.360 -0.214 RESID 346 (L): N 126.187 126.187 120.869 5.318 RESID 346 (L): HA 4.087 4.087 4.251 -0.164 RESID 346 (L): CA 50.752 50.752 54.766 -4.014 RESID 346 (L): CB 37.727 37.727 41.411 -3.684 RESID 346 (L): H 8.394 8.394 8.239 0.155 RESID 347 (D): N 125.035 125.035 123.280 1.755 RESID 347 (D): HA 3.891 3.891 4.933 -1.042 RESID 347 (D): CA 48.457 48.457 52.542 -4.085 RESID 347 (D): CB 39.439 39.439 41.498 -2.059 RESID 347 (D): H 7.647 7.647 8.108 -0.461 RESID 348 (P): HA 4.007 4.007 4.492 -0.485 RESID 348 (P): CA 62.347 62.347 64.405 -2.058 RESID 349 (S): N 113.510 113.510 109.230 4.280 RESID 349 (S): HA 4.175 4.175 4.601 -0.426 RESID 349 (S): CA 57.172 57.172 57.722 -0.550 RESID 349 (S): H 8.291 8.291 8.149 0.142 RESID 350 (R): N 120.040 120.040 122.849 -2.809 RESID 350 (R): HA 3.622 3.622 4.798 -1.176 RESID 350 (R): CA 51.600 51.600 54.897 -3.297 RESID 350 (R): CB 27.914 27.914 30.397 -2.483 RESID 350 (R): H 7.203 7.203 7.755 -0.552 RESID 351 (T): N 118.200 118.200 111.502 6.698 RESID 351 (T): HA 4.510 4.510 5.490 -0.980 RESID 351 (T): CA 58.805 58.805 60.082 -1.277 RESID 351 (T): CB 67.675 67.675 72.407 -4.732 RESID 351 (T): H 7.157 7.157 7.590 -0.433 RESID 352 (V): N 118.051 118.051 116.452 1.599 RESID 352 (V): HA 5.066 5.066 3.937 1.129 RESID 352 (V): CA 55.550 55.550 59.414 -3.864 RESID 352 (V): CB 30.362 30.362 34.273 -3.911 RESID 352 (V): H 9.381 9.381 8.095 1.286 RESID 353 (F): N 124.450 124.450 122.214 2.236 RESID 353 (F): HA 4.925 4.925 5.110 -0.185 RESID 353 (F): CA 53.600 53.600 56.513 -2.913 RESID 353 (F): CB 38.992 38.992 41.297 -2.304 RESID 353 (F): H 9.310 9.310 8.916 0.394 RESID 354 (V): N 126.588 126.588 128.170 -1.582 RESID 354 (V): CB 29.794 29.794 33.302 -3.508 RESID 354 (V): H 8.226 8.226 8.584 -0.358 RESID 355 (G): N 113.064 113.064 115.202 -2.138 RESID 355 (G): CA 40.400 40.400 44.088 -3.688 RESID 355 (G): H 8.953 8.953 8.263 0.690 RESID 356 (A): N 119.100 119.100 128.467 -9.367 RESID 356 (A): HA 3.867 3.867 4.813 -0.946 RESID 356 (A): CA 49.376 49.376 51.273 -1.897 RESID 356 (A): CB 13.912 13.912 22.320 -8.408 RESID 356 (A): H 8.297 8.297 7.960 0.337 RESID 357 (L): N 114.579 114.579 119.902 -5.323 RESID 357 (L): HA 3.568 3.568 4.951 -1.383 RESID 357 (L): CA 52.572 52.572 54.627 -2.055 RESID 357 (L): CB 39.000 39.000 44.176 -5.176 RESID 357 (L): H 7.797 7.797 8.629 -0.832 RESID 359 (G): N 116.445 116.445 109.077 7.368 RESID 359 (G): CA 43.900 43.900 45.104 -1.204 RESID 359 (G): H 8.041 8.041 8.632 -0.591 RESID 360 (M): N 119.793 119.793 114.822 4.971 RESID 360 (M): CB 29.357 29.357 33.116 -3.759 RESID 360 (M): H 9.831 9.831 6.511 3.320 RESID 361 (L): N 118.702 118.702 125.780 -7.078 RESID 361 (L): CB 39.959 39.959 42.260 -2.301 RESID 361 (L): H 7.428 7.428 7.505 -0.077 RESID 362 (N): N 117.397 117.397 119.385 -1.988 RESID 362 (N): CB 36.157 36.157 40.411 -4.254 RESID 362 (N): H 7.258 7.258 7.981 -0.723 RESID 363 (A): N 122.300 122.300 120.509 1.791 RESID 363 (A): CB 14.500 14.500 18.637 -4.137 RESID 363 (A): H 8.303 8.303 8.331 -0.028 RESID 364 (E): N 119.315 119.315 118.478 0.837 RESID 364 (E): HA 2.756 2.756 3.669 -0.913 RESID 364 (E): CA 56.290 56.290 58.474 -2.184 RESID 364 (E): CB 24.819 24.819 28.841 -4.022 RESID 364 (E): H 8.105 8.105 7.922 0.183 RESID 365 (A): N 120.919 120.919 122.546 -1.627 RESID 365 (A): HA 3.507 3.507 4.085 -0.578 RESID 365 (A): CA 52.305 52.305 54.841 -2.536 RESID 365 (A): CB 16.307 16.307 18.246 -1.939 RESID 365 (A): H 7.828 7.828 8.079 -0.251 RESID 366 (L): N 117.679 117.679 118.606 -0.927 RESID 366 (L): HA 3.515 3.515 3.813 -0.298 RESID 366 (L): CA 54.761 54.761 57.082 -2.321 RESID 366 (L): CB 39.200 39.200 41.650 -2.450 RESID 366 (L): H 7.688 7.688 7.312 0.376 RESID 367 (A): N 117.600 117.600 120.952 -3.352 RESID 367 (A): HA 3.534 3.534 3.646 -0.112 RESID 367 (A): CA 51.844 51.844 54.812 -2.968 RESID 367 (A): CB 15.450 15.450 17.146 -1.696 RESID 367 (A): H 7.969 7.969 8.173 -0.204 RESID 368 (A): N 121.177 121.177 120.047 1.130 RESID 368 (A): HA 3.716 3.716 4.394 -0.678 RESID 368 (A): CA 52.237 52.237 54.427 -2.190 RESID 368 (A): CB 14.735 14.735 18.511 -3.776 RESID 368 (A): H 7.736 7.736 7.412 0.324 RESID 369 (I): N 118.905 118.905 117.213 1.692 RESID 369 (I): HA 2.305 2.305 3.384 -1.079 RESID 369 (I): CA 61.408 61.408 64.395 -2.987 RESID 369 (I): CB 35.174 35.174 37.495 -2.321 RESID 369 (I): H 7.819 7.819 7.181 0.638 RESID 370 (L): N 115.991 115.991 117.717 -1.726 RESID 370 (L): HA 3.921 3.921 4.364 -0.443 RESID 370 (L): CA 56.305 56.305 57.186 -0.881 RESID 370 (L): H 7.463 7.463 7.343 0.120 RESID 371 (N): N 121.551 121.551 115.859 5.692 RESID 371 (N): HA 4.151 4.151 4.666 -0.515 RESID 371 (N): CA 55.000 55.000 55.305 -0.305 RESID 371 (N): H 8.662 8.662 8.156 0.506 RESID 372 (D): N 122.300 122.300 120.413 1.887 RESID 372 (D): HA 4.279 4.279 4.662 -0.383 RESID 372 (D): CA 54.200 54.200 55.854 -1.654 RESID 372 (D): CB 37.511 37.511 41.619 -4.108 RESID 372 (D): H 8.388 8.388 7.906 0.482 RESID 373 (L): N 115.880 115.880 118.498 -2.618 RESID 373 (L): HA 3.859 3.859 4.259 -0.400 RESID 373 (L): CA 53.800 53.800 55.439 -1.639 RESID 373 (L): CB 38.730 38.730 42.741 -4.011 RESID 373 (L): H 7.095 7.095 7.319 -0.224 RESID 374 (F): N 115.377 115.377 115.357 0.020 RESID 374 (F): HA 4.155 4.155 4.619 -0.464 RESID 374 (F): CA 54.750 54.750 57.379 -2.629 RESID 374 (F): H 8.142 8.142 7.334 0.808 RESID 375 (G): N 111.480 111.480 107.749 3.731 RESID 375 (G): CA 41.382 41.382 45.487 -4.105 RESID 375 (G): H 8.154 8.154 7.898 0.256 RESID 376 (G): N 99.757 99.757 108.686 -8.929 RESID 376 (G): CA 44.360 44.360 45.059 -0.699 RESID 376 (G): H 7.762 7.762 8.245 -0.483 RESID 377 (V): N 120.698 120.698 122.208 -1.510 RESID 377 (V): HA 3.596 3.596 4.474 -0.878 RESID 377 (V): CA 62.152 62.152 61.120 1.032 RESID 377 (V): CB 29.000 29.000 35.610 -6.610 RESID 377 (V): H 8.092 8.092 8.105 -0.013 RESID 378 (V): N 120.667 120.667 120.040 0.627 RESID 378 (V): HA 4.344 4.344 4.369 -0.025 RESID 378 (V): CA 58.652 58.652 62.963 -4.311 RESID 378 (V): CB 30.509 30.509 34.613 -4.104 RESID 378 (V): H 8.678 8.678 8.105 0.573 RESID 379 (Y): N 123.434 123.434 118.757 4.677 RESID 379 (Y): HA 5.514 5.514 5.319 0.195 RESID 379 (Y): CA 53.800 53.800 56.532 -2.732 RESID 379 (Y): CB 40.805 40.805 42.482 -1.677 RESID 379 (Y): H 7.306 7.306 7.760 -0.454 RESID 380 (A): N 128.804 128.804 124.933 3.871 RESID 380 (A): HA 4.768 4.768 4.749 0.019 RESID 380 (A): CA 48.025 48.025 50.433 -2.408 RESID 380 (A): CB 21.650 21.650 22.539 -0.889 RESID 380 (A): H 8.063 8.063 8.402 -0.339 RESID 381 (G): N 107.523 107.523 108.671 -1.148 RESID 381 (G): CA 41.262 41.262 43.751 -2.489 RESID 381 (G): H 8.706 8.706 8.746 -0.040 RESID 382 (I): HA 4.034 4.034 4.434 -0.400 RESID 382 (I): CA 55.952 55.952 59.447 -3.494 RESID 382 (I): CB 35.752 35.752 39.112 -3.360 RESID 383 (D): N 128.890 128.890 125.357 3.533 RESID 383 (D): HA 4.123 4.123 4.797 -0.674 RESID 383 (D): CA 55.300 55.300 53.119 2.181 RESID 383 (D): CB 37.305 37.305 42.435 -5.130 RESID 383 (D): H 8.729 8.729 8.726 0.003 RESID 384 (T): N 112.389 112.389 115.299 -2.910 RESID 384 (T): HA 4.715 4.715 4.622 0.093 RESID 384 (T): CA 56.409 56.409 60.609 -4.200 RESID 384 (T): CB 70.248 70.248 70.975 -0.727 RESID 384 (T): H 8.346 8.346 8.112 0.234 RESID 385 (D): N 121.391 121.391 119.784 1.607 RESID 385 (D): CB 38.550 38.550 42.740 -4.190 RESID 385 (D): H 8.505 8.505 8.040 0.465 RESID 386 (K): CB 28.178 28.178 31.028 -2.850 RESID 387 (H): N 119.636 119.636 116.539 3.097 RESID 387 (H): HA 4.010 4.010 4.131 -0.121 RESID 387 (H): CA 53.600 53.600 57.490 -3.890 RESID 387 (H): H 8.032 8.032 8.216 -0.184 RESID 388 (K): N 119.631 119.631 119.223 0.408 RESID 388 (K): CB 26.532 26.532 32.888 -6.356 RESID 388 (K): H 8.722 8.722 7.608 1.114 RESID 389 (Y): N 122.155 122.155 116.800 5.355 RESID 389 (Y): CB 39.577 39.577 35.541 4.036 RESID 389 (Y): H 8.009 8.009 8.161 -0.152 RESID 390 (P): CB 30.051 30.051 32.701 -2.650 RESID 391 (I): N 113.592 113.592 119.577 -5.985 RESID 391 (I): HA 4.144 4.144 3.801 0.343 RESID 391 (I): CA 60.021 60.021 62.197 -2.176 RESID 391 (I): H 7.308 7.308 8.450 -1.142 RESID 392 (G): N 110.863 110.863 112.512 -1.649 RESID 392 (G): CA 43.165 43.165 45.426 -2.261 RESID 392 (G): H 8.098 8.098 8.559 -0.461 RESID 393 (S): N 111.682 111.682 118.399 -6.717 RESID 393 (S): HA 5.218 5.218 4.376 0.842 RESID 393 (S): CA 53.762 53.762 58.799 -5.037 RESID 393 (S): CB 64.965 64.965 64.110 0.855 RESID 393 (S): H 7.053 7.053 8.072 -1.019 RESID 394 (G): N 110.075 110.075 108.030 2.045 RESID 394 (G): CA 42.752 42.752 45.198 -2.446 RESID 394 (G): H 8.951 8.951 8.552 0.399 RESID 395 (R): N 120.028 120.028 117.200 2.828 RESID 395 (R): HA 5.496 5.496 5.454 0.042 RESID 395 (R): CA 51.392 51.392 55.019 -3.627 RESID 395 (R): CB 31.181 31.181 35.431 -4.250 RESID 395 (R): H 9.049 9.049 8.514 0.535 RESID 396 (V): N 119.901 119.901 119.647 0.254 RESID 396 (V): HA 5.513 5.513 4.583 0.930 RESID 396 (V): CA 58.482 58.482 59.626 -1.144 RESID 396 (V): CB 32.700 32.700 35.782 -3.082 RESID 396 (V): H 8.331 8.331 8.113 0.218 RESID 397 (T): N 124.626 124.626 118.684 5.942 RESID 397 (T): CB 67.965 67.965 71.100 -3.135 RESID 397 (T): H 8.740 8.740 8.351 0.389 RESID 398 (F): N 126.000 126.000 126.351 -0.351 RESID 398 (F): HA 5.518 5.518 4.755 0.763 RESID 398 (F): CA 53.898 53.898 58.252 -4.354 RESID 398 (F): CB 40.472 40.472 41.160 -0.688 RESID 398 (F): H 8.710 8.710 8.719 -0.009 RESID 399 (N): N 116.947 116.947 116.511 0.436 RESID 399 (N): CB 35.503 35.503 37.272 -1.769 RESID 399 (N): H 9.754 9.754 8.735 1.019 RESID 400 (N): N 112.569 112.569 115.581 -3.012 RESID 400 (N): HA 4.885 4.885 4.822 0.063 RESID 400 (N): CA 49.692 49.692 52.618 -2.926 RESID 400 (N): H 7.368 7.368 8.152 -0.784 RESID 401 (Q): N 123.400 123.400 121.742 1.658 RESID 401 (Q): H 9.082 9.082 8.897 0.185 RESID 402 (R): N 121.621 121.621 118.677 2.944 RESID 402 (R): HA 3.858 3.858 4.049 -0.191 RESID 402 (R): CA 57.262 57.262 58.949 -1.687 RESID 402 (R): CB 26.200 26.200 29.666 -3.466 RESID 402 (R): H 8.166 8.166 8.572 -0.406 RESID 403 (S): N 118.874 118.874 113.431 5.443 RESID 403 (S): HA 3.747 3.747 3.144 0.603 RESID 403 (S): CA 59.848 59.848 59.675 0.173 RESID 403 (S): H 8.757 8.757 7.747 1.010 RESID 404 (Y): N 118.993 118.993 123.722 -4.729 RESID 404 (Y): HA 3.000 3.000 3.911 -0.911 RESID 404 (Y): CA 57.800 57.800 61.735 -3.935 RESID 404 (Y): H 6.176 6.176 7.305 -1.129 RESID 405 (L): N 118.789 118.789 117.250 1.539 RESID 405 (L): HA 3.465 3.465 4.293 -0.828 RESID 405 (L): CA 54.157 54.157 57.269 -3.111 RESID 405 (L): CB 38.543 38.543 40.722 -2.179 RESID 405 (L): H 8.307 8.307 7.760 0.547 RESID 406 (K): N 121.409 121.409 120.165 1.244 RESID 406 (K): HA 3.671 3.671 4.181 -0.510 RESID 406 (K): CA 56.362 56.362 58.774 -2.412 RESID 406 (K): CB 29.700 29.700 32.804 -3.104 RESID 406 (K): H 7.951 7.951 7.611 0.340 RESID 407 (A): N 124.066 124.066 122.344 1.722 RESID 407 (A): HA 2.378 2.378 4.357 -1.979 RESID 407 (A): CA 51.505 51.505 54.715 -3.211 RESID 407 (A): CB 15.504 15.504 18.358 -2.854 RESID 407 (A): H 6.959 6.959 7.393 -0.434 RESID 408 (V): N 114.077 114.077 118.880 -4.803 RESID 408 (V): HA 3.093 3.093 3.656 -0.563 RESID 408 (V): CA 62.520 62.520 66.203 -3.683 RESID 408 (V): CB 28.750 28.750 31.806 -3.056 RESID 408 (V): H 7.469 7.469 8.089 -0.620 RESID 409 (S): N 114.801 114.801 114.194 0.607 RESID 409 (S): HA 4.015 4.015 4.333 -0.318 RESID 409 (S): CA 57.888 57.888 59.976 -2.088 RESID 409 (S): CB 60.140 60.140 63.345 -3.205 RESID 409 (S): H 7.740 7.740 7.843 -0.103 RESID 410 (A): N 124.466 124.466 123.247 1.219 RESID 410 (A): HA 4.075 4.075 4.282 -0.207 RESID 410 (A): CA 51.996 51.996 53.002 -1.006 RESID 410 (A): CB 16.000 16.000 19.403 -3.403 RESID 410 (A): H 7.468 7.468 7.452 0.016 RESID 411 (A): N 114.674 114.674 119.429 -4.755 RESID 411 (A): HA 3.936 3.936 3.919 0.017 RESID 411 (A): CA 54.552 54.552 53.999 0.553 RESID 411 (A): CB 15.857 15.857 18.042 -2.185 RESID 411 (A): H 7.193 7.193 8.458 -1.265 RESID 412 (F): N 119.450 119.450 115.500 3.950 RESID 412 (F): HA 5.405 5.405 5.500 -0.095 RESID 412 (F): CA 53.754 53.754 57.322 -3.568 RESID 412 (F): CB 40.405 40.405 43.898 -3.493 RESID 412 (F): H 9.011 9.011 7.584 1.427 RESID 413 (V): N 117.908 117.908 117.363 0.545 RESID 413 (V): CB 33.273 33.273 35.517 -2.244 RESID 413 (V): H 8.389 8.389 8.619 -0.230 RESID 414 (E): N 128.444 128.444 122.483 5.961 RESID 414 (E): HA 5.231 5.231 4.784 0.447 RESID 414 (E): CA 52.975 52.975 55.440 -2.465 RESID 414 (E): CB 28.698 28.698 31.762 -3.064 RESID 414 (E): H 9.022 9.022 8.488 0.534 RESID 415 (I): N 129.990 129.990 122.356 7.634 RESID 415 (I): CB 36.922 36.922 39.981 -3.059 RESID 415 (I): H 9.098 9.098 8.931 0.168 RESID 416 (K): N 128.953 128.953 128.884 0.069 RESID 416 (K): HA 4.925 4.925 4.811 0.114 RESID 416 (K): CA 52.800 52.800 54.660 -1.860 RESID 416 (K): CB 31.000 31.000 32.563 -1.563 RESID 416 (K): H 9.154 9.154 8.266 0.888 RESID 417 (T): N 114.926 114.926 116.569 -1.643 RESID 417 (T): HA 4.864 4.864 4.421 0.443 RESID 417 (T): CA 55.919 55.919 62.107 -6.188 RESID 417 (T): CB 69.375 69.375 69.761 -0.386 RESID 417 (T): H 8.095 8.095 8.168 -0.073 RESID 418 (T): N 112.719 112.719 117.245 -4.526 RESID 418 (T): HA 3.835 3.835 4.149 -0.314 RESID 418 (T): CA 61.900 61.900 64.515 -2.615 RESID 418 (T): CB 65.720 65.720 68.803 -3.083 RESID 418 (T): H 8.451 8.451 8.751 -0.300 RESID 419 (K): N 117.185 117.185 117.164 0.021 RESID 419 (K): HA 4.314 4.314 4.444 -0.130 RESID 419 (K): CA 53.000 53.000 55.780 -2.780 RESID 419 (K): CB 31.400 31.400 32.209 -0.809 RESID 419 (K): H 7.401 7.401 7.747 -0.346 RESID 420 (F): N 114.770 114.770 120.083 -5.313 RESID 420 (F): HA 4.816 4.816 4.729 0.087 RESID 420 (F): CA 54.297 54.297 59.060 -4.763 RESID 420 (F): CB 37.500 37.500 42.151 -4.651 RESID 420 (F): H 6.878 6.878 7.567 -0.689 RESID 421 (T): N 116.972 116.972 117.034 -0.062 RESID 421 (T): HA 5.462 5.462 5.371 0.091 RESID 421 (T): CA 57.964 57.964 60.263 -2.299 RESID 421 (T): CB 68.120 68.120 70.447 -2.327 RESID 421 (T): H 8.395 8.395 7.773 0.622 RESID 422 (K): N 127.047 127.047 124.401 2.646 RESID 422 (K): CB 34.363 34.363 36.304 -1.941 RESID 422 (K): H 9.248 9.248 8.425 0.823 RESID 423 (K): N 128.818 128.818 120.479 8.339 RESID 423 (K): HA 5.198 5.198 5.339 -0.141 RESID 423 (K): CA 52.759 52.759 54.772 -2.013 RESID 423 (K): CB 30.178 30.178 35.789 -5.611 RESID 423 (K): H 8.696 8.696 8.656 0.040 RESID 424 (V): N 121.380 121.380 116.985 4.395 RESID 424 (V): HA 5.047 5.047 4.736 0.311 RESID 424 (V): CA 56.500 56.500 60.471 -3.971 RESID 424 (V): CB 29.705 29.705 35.237 -5.532 RESID 424 (V): H 8.953 8.953 8.260 0.693 RESID 425 (Q): N 123.533 123.533 121.499 2.034 RESID 425 (Q): HA 4.790 4.790 4.508 0.282 RESID 425 (Q): CA 51.805 51.805 52.863 -1.058 RESID 425 (Q): CB 28.900 28.900 32.807 -3.907 RESID 425 (Q): H 7.855 7.855 8.881 -1.026 RESID 426 (I): N 125.572 125.572 120.930 4.642 RESID 426 (I): CB 36.957 36.957 41.595 -4.638 RESID 426 (I): H 8.423 8.423 7.710 0.713 RESID 427 (D): N 127.304 127.304 124.559 2.745 RESID 427 (D): HA 5.323 5.323 5.127 0.196 RESID 427 (D): CA 48.890 48.890 51.506 -2.616 RESID 427 (D): CB 41.791 41.791 44.895 -3.104 RESID 427 (D): H 8.972 8.972 8.960 0.012 N HA C CA CB H RESID 220 (W): 4.238 ----- ----- ----- -0.983 0.603 RESID 221 (S): 8.101 0.752 ----- -6.641 -0.894 -0.286 RESID 222 (G): 4.741 ----- ----- -2.861 ----- -1.796 RESID 223 (Q): 2.543 0.517 ----- -5.800 -1.250 0.362 RESID 224 (L): 13.672 -0.174 ----- -3.902 -5.135 1.405 RESID 225 (P): ----- -0.405 ----- -2.724 0.033 ----- RESID 226 (P): ----- -0.254 ----- -3.282 -4.031 ----- RESID 227 (R): 1.113 -0.725 ----- -3.446 -5.513 -0.045 RESID 228 (N): 5.206 ----- ----- ----- -1.260 -0.610 RESID 229 (Y): 4.630 ----- ----- ----- -1.857 1.054 RESID 230 (K): 4.984 ----- ----- ----- ----- 0.510 RESID 231 (N): ----- ----- ----- ----- -2.785 ----- RESID 232 (P): ----- -0.517 ----- -2.679 ----- ----- RESID 233 (I): 4.942 -0.113 ----- -2.814 -4.154 -0.938 RESID 234 (Y): 9.723 0.182 ----- -2.571 -2.196 0.695 RESID 235 (S): -3.615 ----- ----- ----- ----- 0.036 RESID 236 (C): 6.788 -0.554 ----- 2.454 -5.591 1.597 RESID 237 (K): 2.521 0.116 ----- -5.044 ----- -0.110 RESID 238 (V): 3.841 0.675 ----- ----- -2.318 1.167 RESID 239 (F): -2.014 ----- ----- ----- ----- -1.507 RESID 240 (L): -0.058 -0.229 ----- -4.160 -3.576 -0.062 RESID 241 (G): -2.589 ----- ----- -3.589 ----- 0.072 RESID 242 (G): 5.422 ----- ----- -1.894 ----- -0.511 RESID 243 (V): -3.272 -0.313 ----- -2.527 -3.058 0.195 RESID 244 (P): ----- -0.829 ----- -3.056 ----- ----- RESID 245 (W): 2.585 -0.702 ----- -0.962 -5.548 0.659 RESID 246 (D): -0.342 -0.804 ----- -4.421 -8.181 -0.475 RESID 247 (I): 6.298 -0.445 ----- -4.611 -3.527 -1.254 RESID 248 (T): -2.583 ----- ----- ----- ----- -0.368 RESID 249 (E): -0.709 0.034 ----- -0.614 -1.466 0.536 RESID 250 (A): -0.600 -0.151 ----- -1.553 -3.186 0.394 RESID 251 (G): -1.628 ----- ----- -2.456 ----- 0.488 RESID 252 (L): 2.154 0.019 ----- -1.638 -2.438 0.592 RESID 253 (V): 2.664 0.293 ----- -1.826 -2.867 1.307 RESID 254 (N): -0.986 -0.330 ----- -1.845 -2.525 0.093 RESID 255 (T): 1.256 -0.441 ----- -0.749 -3.266 0.108 RESID 256 (F): -1.876 ----- ----- ----- -1.839 0.586 RESID 257 (R): -0.556 0.265 ----- ----- -3.297 0.568 RESID 258 (V): -3.062 -0.131 ----- -4.069 -3.072 -1.284 RESID 259 (F): -0.555 -0.083 ----- ----- -3.310 -0.438 RESID 260 (G): 2.214 ----- ----- -4.482 ----- -0.440 RESID 261 (S): -2.428 -0.377 ----- -0.968 -3.058 -0.299 RESID 262 (L): 2.007 ----- ----- ----- -2.215 0.134 RESID 263 (S): -4.709 -0.381 ----- -3.371 -2.932 -0.183 RESID 264 (V): 0.848 0.431 ----- ----- -4.009 0.066 RESID 265 (E): -0.773 -0.264 ----- -2.768 -0.647 0.493 RESID 268 (G): 4.037 ----- ----- ----- ----- 0.272 RESID 269 (K): 4.239 -0.332 ----- -1.129 ----- -0.224 RESID 270 (D): -5.232 -0.392 ----- -3.116 -4.597 -0.424 RESID 271 (G): 0.991 ----- ----- -1.634 ----- 0.057 RESID 272 (K): 5.415 -0.294 ----- -1.250 -2.413 0.268 RESID 273 (H): 2.707 0.721 ----- -5.378 -1.882 0.069 RESID 274 (P): ----- ----- ----- ----- -2.724 ----- RESID 275 (R): 2.210 0.088 ----- ----- -0.313 0.349 RESID 276 (C): 0.466 ----- ----- ----- -0.817 0.282 RESID 277 (P): ----- -0.596 ----- -1.454 ----- ----- RESID 279 (K): -4.518 ----- ----- ----- -3.874 -0.470 RESID 280 (G): -1.136 ----- ----- ----- ----- -0.980 RESID 281 (Y): 1.190 0.536 ----- -4.182 -1.547 -0.202 RESID 282 (V): -0.061 ----- ----- ----- -1.670 -0.371 RESID 283 (Y): 4.506 ----- ----- ----- -2.501 1.490 RESID 284 (L): -1.217 ----- ----- ----- -5.377 -0.205 RESID 285 (V): 8.083 -0.247 ----- -3.321 -5.268 0.195 RESID 286 (F): 7.612 ----- ----- ----- -3.382 1.130 RESID 287 (E): -2.450 -0.388 ----- 0.093 -0.784 -1.028 RESID 288 (L): -4.737 0.660 ----- ----- 1.381 0.267 RESID 289 (E): 8.810 -0.809 ----- -0.007 -6.494 0.827 RESID 290 (K): -2.641 -0.540 ----- -3.438 -4.410 -0.924 RESID 291 (S): 0.246 0.126 ----- -2.366 -2.829 -0.282 RESID 292 (V): -0.136 -1.052 ----- -3.282 -2.899 -0.497 RESID 293 (R): -1.273 -0.838 ----- -2.091 -3.085 -1.038 RESID 294 (S): -0.387 -0.305 ----- -2.129 -3.361 0.270 RESID 295 (L): 3.350 -1.320 ----- -3.021 -4.057 -0.034 RESID 296 (L): 2.092 -0.444 ----- -1.841 -4.817 0.511 RESID 297 (Q): 1.853 -0.265 ----- -1.536 -3.784 -0.056 RESID 298 (A): 0.487 0.073 ----- -2.921 -2.840 -0.225 RESID 299 (C): 0.116 -0.119 ----- ----- ----- -0.151 RESID 300 (S): 3.954 ----- ----- ----- -4.016 0.891 RESID 301 (H): 0.570 0.066 ----- -2.309 -5.143 -0.331 RESID 302 (D): 4.251 0.074 ----- -3.910 -5.263 1.398 RESID 303 (P): ----- -0.326 ----- -2.631 -2.514 ----- RESID 304 (L): 3.251 0.239 ----- -4.100 -1.931 0.770 RESID 305 (S): 5.198 ----- ----- ----- -1.959 -0.749 RESID 306 (P): ----- -0.218 ----- -2.917 -2.990 ----- RESID 307 (D): 0.117 -0.385 ----- -2.289 -3.705 -0.092 RESID 308 (G): 1.868 ----- ----- -2.930 ----- 0.257 RESID 309 (L): 6.189 -0.553 ----- -1.769 -4.686 0.261 RESID 310 (S): -0.077 -0.234 ----- -2.305 -3.909 -0.454 RESID 311 (E): 3.377 ----- ----- ----- -4.454 0.161 RESID 312 (Y): 4.578 0.004 ----- -2.383 -3.648 0.286 RESID 313 (Y): 0.597 -0.319 ----- -2.425 ----- -0.316 RESID 314 (F): 6.187 0.489 ----- -2.024 ----- 0.375 RESID 315 (K): 4.879 0.477 ----- -1.097 -1.776 0.338 RESID 316 (M): 3.662 ----- ----- ----- 1.543 0.791 RESID 317 (S): -1.193 0.195 ----- -5.222 -0.788 0.180 RESID 318 (S): -0.700 ----- ----- ----- ----- 0.377 RESID 320 (R): 0.388 -0.225 ----- -2.560 -3.985 0.520 RESID 321 (M): 0.225 ----- ----- ----- -3.858 0.235 RESID 322 (R): 4.435 ----- ----- ----- ----- -0.236 RESID 323 (C): 2.321 -0.865 ----- -1.171 -6.889 0.669 RESID 324 (K): 7.386 -0.365 ----- -3.588 -3.021 0.541 RESID 325 (E): 6.861 ----- ----- ----- -2.934 -0.038 RESID 326 (V): 4.403 0.186 ----- ----- -5.583 0.536 RESID 327 (Q): 3.815 ----- ----- ----- -5.450 -0.015 RESID 328 (V): 9.136 ----- ----- ----- -6.295 -0.466 RESID 329 (I): 5.088 0.402 ----- ----- -5.174 1.315 RESID 330 (P): ----- 0.592 ----- -2.582 ----- ----- RESID 331 (W): -1.250 ----- ----- ----- -0.513 2.114 RESID 332 (V): 2.945 0.799 ----- -3.719 -4.067 -0.716 RESID 333 (L): -1.777 -0.161 ----- -2.227 -4.522 -0.569 RESID 334 (A): 2.568 0.065 ----- -2.456 -2.246 -0.626 RESID 335 (D): 0.780 0.158 ----- -2.262 ----- -0.679 RESID 336 (S): -0.056 ----- ----- ----- -4.345 -0.445 RESID 337 (N): -0.998 0.125 ----- -2.242 0.082 -0.884 RESID 338 (F): 3.504 ----- ----- ----- -4.313 0.136 RESID 339 (V): 3.175 -0.582 ----- -2.522 -5.055 0.195 RESID 340 (R): 0.792 -0.618 ----- -1.329 -3.747 -1.359 RESID 341 (S): -4.246 0.019 ----- -4.637 -2.412 -0.170 RESID 342 (P): ----- -0.402 ----- -3.156 -3.101 ----- RESID 343 (S): 2.964 -0.373 ----- -2.029 -6.718 0.147 RESID 344 (Q): ----- -0.732 ----- -1.738 ----- ----- RESID 345 (R): 3.256 -0.445 ----- -2.225 -3.072 -0.214 RESID 346 (L): 5.318 -0.164 ----- -4.014 -3.684 0.155 RESID 347 (D): 1.755 -1.042 ----- -4.085 -2.059 -0.461 RESID 348 (P): ----- -0.485 ----- -2.058 ----- ----- RESID 349 (S): 4.280 -0.426 ----- -0.550 ----- 0.142 RESID 350 (R): -2.809 -1.176 ----- -3.297 -2.483 -0.552 RESID 351 (T): 6.698 -0.980 ----- -1.277 -4.732 -0.433 RESID 352 (V): 1.599 1.129 ----- -3.864 -3.911 1.286 RESID 353 (F): 2.236 -0.185 ----- -2.913 -2.304 0.394 RESID 354 (V): -1.582 ----- ----- ----- -3.508 -0.358 RESID 355 (G): -2.138 ----- ----- -3.688 ----- 0.690 RESID 356 (A): -9.367 -0.946 ----- -1.897 -8.408 0.337 RESID 357 (L): -5.323 -1.383 ----- -2.055 -5.176 -0.832 RESID 359 (G): 7.368 ----- ----- -1.204 ----- -0.591 RESID 360 (M): 4.971 ----- ----- ----- -3.759 3.320 RESID 361 (L): -7.078 ----- ----- ----- -2.301 -0.077 RESID 362 (N): -1.988 ----- ----- ----- -4.254 -0.723 RESID 363 (A): 1.791 ----- ----- ----- -4.137 -0.028 RESID 364 (E): 0.837 -0.913 ----- -2.184 -4.022 0.183 RESID 365 (A): -1.627 -0.578 ----- -2.536 -1.939 -0.251 RESID 366 (L): -0.927 -0.298 ----- -2.321 -2.450 0.376 RESID 367 (A): -3.352 -0.112 ----- -2.968 -1.696 -0.204 RESID 368 (A): 1.130 -0.678 ----- -2.190 -3.776 0.324 RESID 369 (I): 1.692 -1.079 ----- -2.987 -2.321 0.638 RESID 370 (L): -1.726 -0.443 ----- -0.881 ----- 0.120 RESID 371 (N): 5.692 -0.515 ----- -0.305 ----- 0.506 RESID 372 (D): 1.887 -0.383 ----- -1.654 -4.108 0.482 RESID 373 (L): -2.618 -0.400 ----- -1.639 -4.011 -0.224 RESID 374 (F): 0.020 -0.464 ----- -2.629 ----- 0.808 RESID 375 (G): 3.731 ----- ----- -4.105 ----- 0.256 RESID 376 (G): -8.929 ----- ----- -0.699 ----- -0.483 RESID 377 (V): -1.510 -0.878 ----- 1.032 -6.610 -0.013 RESID 378 (V): 0.627 -0.025 ----- -4.311 -4.104 0.573 RESID 379 (Y): 4.677 0.195 ----- -2.732 -1.677 -0.454 RESID 380 (A): 3.871 0.019 ----- -2.408 -0.889 -0.339 RESID 381 (G): -1.148 ----- ----- -2.489 ----- -0.040 RESID 382 (I): ----- -0.400 ----- -3.494 -3.360 ----- RESID 383 (D): 3.533 -0.674 ----- 2.181 -5.130 0.003 RESID 384 (T): -2.910 0.093 ----- -4.200 -0.727 0.234 RESID 385 (D): 1.607 ----- ----- ----- -4.190 0.465 RESID 386 (K): ----- ----- ----- ----- -2.850 ----- RESID 387 (H): 3.097 -0.121 ----- -3.890 ----- -0.184 RESID 388 (K): 0.408 ----- ----- ----- -6.356 1.114 RESID 389 (Y): 5.355 ----- ----- ----- 4.036 -0.152 RESID 390 (P): ----- ----- ----- ----- -2.650 ----- RESID 391 (I): -5.985 0.343 ----- -2.176 ----- -1.142 RESID 392 (G): -1.649 ----- ----- -2.261 ----- -0.461 RESID 393 (S): -6.717 0.842 ----- -5.037 0.855 -1.019 RESID 394 (G): 2.045 ----- ----- -2.446 ----- 0.399 RESID 395 (R): 2.828 0.042 ----- -3.627 -4.250 0.535 RESID 396 (V): 0.254 0.930 ----- -1.144 -3.082 0.218 RESID 397 (T): 5.942 ----- ----- ----- -3.135 0.389 RESID 398 (F): -0.351 0.763 ----- -4.354 -0.688 -0.009 RESID 399 (N): 0.436 ----- ----- ----- -1.769 1.019 RESID 400 (N): -3.012 0.063 ----- -2.926 ----- -0.784 RESID 401 (Q): 1.658 ----- ----- ----- ----- 0.185 RESID 402 (R): 2.944 -0.191 ----- -1.687 -3.466 -0.406 RESID 403 (S): 5.443 0.603 ----- 0.173 ----- 1.010 RESID 404 (Y): -4.729 -0.911 ----- -3.935 ----- -1.129 RESID 405 (L): 1.539 -0.828 ----- -3.111 -2.179 0.547 RESID 406 (K): 1.244 -0.510 ----- -2.412 -3.104 0.340 RESID 407 (A): 1.722 -1.979 ----- -3.211 -2.854 -0.434 RESID 408 (V): -4.803 -0.563 ----- -3.683 -3.056 -0.620 RESID 409 (S): 0.607 -0.318 ----- -2.088 -3.205 -0.103 RESID 410 (A): 1.219 -0.207 ----- -1.006 -3.403 0.016 RESID 411 (A): -4.755 0.017 ----- 0.553 -2.185 -1.265 RESID 412 (F): 3.950 -0.095 ----- -3.568 -3.493 1.427 RESID 413 (V): 0.545 ----- ----- ----- -2.244 -0.230 RESID 414 (E): 5.961 0.447 ----- -2.465 -3.064 0.534 RESID 415 (I): 7.634 ----- ----- ----- -3.059 0.168 RESID 416 (K): 0.069 0.114 ----- -1.860 -1.563 0.888 RESID 417 (T): -1.643 0.443 ----- -6.188 -0.386 -0.073 RESID 418 (T): -4.526 -0.314 ----- -2.615 -3.083 -0.300 RESID 419 (K): 0.021 -0.130 ----- -2.780 -0.809 -0.346 RESID 420 (F): -5.313 0.087 ----- -4.763 -4.651 -0.689 RESID 421 (T): -0.062 0.091 ----- -2.299 -2.327 0.622 RESID 422 (K): 2.646 ----- ----- ----- -1.941 0.823 RESID 423 (K): 8.339 -0.141 ----- -2.013 -5.611 0.040 RESID 424 (V): 4.395 0.311 ----- -3.971 -5.532 0.693 RESID 425 (Q): 2.034 0.282 ----- -1.058 -3.907 -1.026 RESID 426 (I): 4.642 ----- ----- ----- -4.638 0.713 RESID 427 (D): 2.745 0.196 ----- -2.616 -3.104 0.012 DATA CS_STAT_INFO N RMS: 3.945 ppm Count: 188 Average Difference: -1.371 +/- 3.709 ppm DATA CS_STAT_INFO HA RMS: 0.556 ppm Count: 169 Average Difference: 0.194 +/- 0.522 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.955 ppm Count: 146 Average Difference: 2.584 +/- 1.437 ppm DATA CS_STAT_INFO CB RMS: 3.619 ppm Count: 160 Average Difference: 3.147 +/- 1.793 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 188 Average Difference: -0.071 +/- 0.688 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 115.705 3.159 RESID 219 (T): HA 5.281 5.281 4.850 0.431 RESID 219 (T): CA 58.257 58.257 62.827 -4.570 RESID 219 (T): CB 68.621 68.621 68.717 -0.096 RESID 219 (T): H 8.401 8.401 8.645 -0.244 RESID 220 (W): N 127.537 127.537 125.048 2.489 RESID 220 (W): CB 30.305 30.305 29.403 0.902 RESID 220 (W): H 9.110 9.110 8.138 0.972 RESID 221 (S): N 122.817 122.817 116.217 6.600 RESID 221 (S): HA 4.918 4.918 3.626 1.292 RESID 221 (S): CA 52.565 52.565 59.163 -6.598 RESID 221 (S): CB 61.639 61.639 63.245 -1.606 RESID 221 (S): H 7.608 7.608 7.739 -0.131 RESID 222 (G): N 110.307 110.307 111.160 -0.853 RESID 222 (G): CA 42.022 42.022 44.547 -2.525 RESID 222 (G): H 5.867 5.867 8.055 -2.188 RESID 223 (Q): N 120.227 120.227 117.737 2.490 RESID 223 (Q): HA 4.436 4.436 3.961 0.475 RESID 223 (Q): CA 51.100 51.100 56.222 -5.122 RESID 223 (Q): CB 27.570 27.570 28.436 -0.866 RESID 223 (Q): H 8.123 8.123 7.455 0.668 RESID 224 (L): N 125.745 125.745 122.251 3.494 RESID 224 (L): HA 4.467 4.467 4.641 -0.174 RESID 224 (L): CA 50.060 50.060 55.354 -5.294 RESID 224 (L): CB 36.893 36.893 39.876 -2.983 RESID 224 (L): H 8.683 8.683 8.573 0.110 RESID 225 (P): HA 4.277 4.277 4.569 -0.292 RESID 225 (P): CA 59.348 59.348 61.750 -2.402 RESID 225 (P): CB 31.332 31.332 30.837 0.495 RESID 226 (P): HA 4.212 4.212 4.501 -0.289 RESID 226 (P): CA 59.552 59.552 62.894 -3.342 RESID 226 (P): CB 28.575 28.575 32.475 -3.900 RESID 227 (R): N 122.257 122.257 118.137 4.120 RESID 227 (R): HA 4.026 4.026 3.861 0.165 RESID 227 (R): CA 51.800 51.800 55.497 -3.697 RESID 227 (R): CB 27.425 27.425 30.256 -2.831 RESID 227 (R): H 8.242 8.242 8.430 -0.188 RESID 228 (N): N 122.350 122.350 117.193 5.157 RESID 228 (N): CB 36.230 36.230 38.463 -2.233 RESID 228 (N): H 8.118 8.118 8.179 -0.061 RESID 229 (Y): N 121.595 121.595 119.428 2.167 RESID 229 (Y): CB 36.457 36.457 37.047 -0.590 RESID 229 (Y): H 7.980 7.980 7.683 0.297 RESID 230 (K): N 124.331 124.331 117.613 6.718 RESID 230 (K): H 8.493 8.493 8.894 -0.401 RESID 231 (N): CB 35.391 35.391 38.126 -2.735 RESID 232 (P): HA 3.959 3.959 4.435 -0.476 RESID 232 (P): CA 60.032 60.032 62.230 -2.199 RESID 233 (I): N 121.736 121.736 117.958 3.778 RESID 233 (I): HA 3.975 3.975 3.904 0.071 RESID 233 (I): CA 56.870 56.870 60.330 -3.460 RESID 233 (I): CB 36.395 36.395 39.077 -2.682 RESID 233 (I): H 7.109 7.109 7.904 -0.795 RESID 234 (Y): N 127.901 127.901 121.453 6.448 RESID 234 (Y): HA 5.062 5.062 5.440 -0.378 RESID 234 (Y): CA 55.705 55.705 57.284 -1.579 RESID 234 (Y): CB 37.805 37.805 40.350 -2.545 RESID 234 (Y): H 9.341 9.341 8.469 0.872 RESID 235 (S): N 111.601 111.601 118.190 -6.589 RESID 235 (S): H 8.721 8.721 8.829 -0.108 RESID 236 (C): N 124.914 124.914 121.235 3.679 RESID 236 (C): HA 4.154 4.154 4.633 -0.479 RESID 236 (C): CA 59.700 59.700 58.177 1.523 RESID 236 (C): CB 24.610 24.610 28.052 -3.442 RESID 236 (C): H 8.971 8.971 7.771 1.200 RESID 237 (K): N 122.800 122.800 119.383 3.417 RESID 237 (K): HA 4.304 4.304 4.169 0.135 RESID 237 (K): CA 51.609 51.609 57.230 -5.621 RESID 237 (K): H 8.362 8.362 7.981 0.381 RESID 238 (V): N 121.559 121.559 118.948 2.611 RESID 238 (V): HA 5.234 5.234 4.565 0.669 RESID 238 (V): CB 33.107 33.107 34.735 -1.628 RESID 238 (V): H 8.880 8.880 7.744 1.136 RESID 239 (F): N 127.003 127.003 128.509 -1.506 RESID 239 (F): H 7.406 7.406 8.156 -0.750 RESID 240 (L): N 128.555 128.555 130.440 -1.885 RESID 240 (L): HA 5.143 5.143 5.246 -0.103 RESID 240 (L): CA 49.556 49.556 53.783 -4.227 RESID 240 (L): CB 41.336 41.336 44.874 -3.538 RESID 240 (L): H 8.131 8.131 7.817 0.314 RESID 241 (G): N 108.779 108.779 111.461 -2.682 RESID 241 (G): CA 41.260 41.260 45.229 -3.969 RESID 241 (G): H 9.078 9.078 8.363 0.715 RESID 242 (G): N 112.950 112.950 106.566 6.384 RESID 242 (G): CA 43.174 43.174 45.573 -2.399 RESID 242 (G): H 8.119 8.119 8.531 -0.412 RESID 243 (V): N 114.959 114.959 119.360 -4.401 RESID 243 (V): HA 3.950 3.950 4.061 -0.111 RESID 243 (V): CA 56.800 56.800 59.129 -2.329 RESID 243 (V): CB 28.034 28.034 31.078 -3.045 RESID 243 (V): H 7.480 7.480 7.486 -0.006 RESID 244 (P): HA 3.801 3.801 4.483 -0.682 RESID 244 (P): CA 60.448 60.448 63.511 -3.063 RESID 245 (W): N 122.449 122.449 118.876 3.573 RESID 245 (W): HA 4.232 4.232 4.929 -0.697 RESID 245 (W): CA 55.336 55.336 54.803 0.532 RESID 245 (W): CB 25.386 25.386 31.447 -6.061 RESID 245 (W): H 7.847 7.847 6.524 1.323 RESID 246 (D): N 116.494 116.494 116.582 -0.088 RESID 246 (D): HA 4.313 4.313 5.016 -0.703 RESID 246 (D): CA 49.500 49.500 54.004 -4.504 RESID 246 (D): CB 35.471 35.471 43.528 -8.057 RESID 246 (D): H 7.953 7.953 8.292 -0.339 RESID 247 (I): N 122.767 122.767 115.060 7.707 RESID 247 (I): HA 4.058 4.058 4.371 -0.313 RESID 247 (I): CA 56.600 56.600 61.430 -4.830 RESID 247 (I): CB 36.332 36.332 39.613 -3.281 RESID 247 (I): H 7.077 7.077 8.173 -1.096 RESID 248 (T): N 112.724 112.724 115.315 -2.591 RESID 248 (T): H 7.198 7.198 7.691 -0.493 RESID 249 (E): N 122.618 122.618 126.209 -3.591 RESID 249 (E): HA 3.882 3.882 4.141 -0.259 RESID 249 (E): CA 58.000 58.000 57.981 0.019 RESID 249 (E): CB 27.030 27.030 28.503 -1.473 RESID 249 (E): H 9.308 9.308 9.117 0.191 RESID 250 (A): N 120.000 120.000 121.556 -1.556 RESID 250 (A): HA 4.008 4.008 4.122 -0.114 RESID 250 (A): CA 52.000 52.000 54.045 -2.045 RESID 250 (A): CB 15.057 15.057 18.037 -2.980 RESID 250 (A): H 8.484 8.484 8.332 0.152 RESID 251 (G): N 107.042 107.042 106.474 0.568 RESID 251 (G): CA 44.257 44.257 46.754 -2.497 RESID 251 (G): H 7.841 7.841 7.851 -0.010 RESID 252 (L): N 124.962 124.962 121.995 2.967 RESID 252 (L): HA 3.997 3.997 4.039 -0.042 RESID 252 (L): CA 55.660 55.660 56.942 -1.282 RESID 252 (L): CB 39.869 39.869 41.946 -2.077 RESID 252 (L): H 8.097 8.097 7.288 0.809 RESID 253 (V): N 121.233 121.233 118.936 2.297 RESID 253 (V): HA 3.403 3.403 3.325 0.078 RESID 253 (V): CA 64.418 64.418 66.343 -1.925 RESID 253 (V): CB 28.637 28.637 31.646 -3.009 RESID 253 (V): H 8.739 8.739 7.499 1.240 RESID 254 (N): N 116.255 116.255 115.576 0.679 RESID 254 (N): HA 4.215 4.215 4.628 -0.413 RESID 254 (N): CA 53.200 53.200 54.911 -1.711 RESID 254 (N): CB 35.334 35.334 38.217 -2.883 RESID 254 (N): H 8.414 8.414 8.408 0.006 RESID 255 (T): N 115.375 115.375 113.743 1.632 RESID 255 (T): HA 3.776 3.776 4.304 -0.528 RESID 255 (T): CA 63.571 63.571 64.362 -0.791 RESID 255 (T): CB 66.152 66.152 69.601 -3.449 RESID 255 (T): H 7.546 7.546 7.433 0.113 RESID 256 (F): N 115.027 115.027 117.399 -2.372 RESID 256 (F): CB 37.505 37.505 39.496 -1.992 RESID 256 (F): H 7.652 7.652 7.295 0.357 RESID 257 (R): N 121.388 121.388 121.551 -0.163 RESID 257 (R): HA 4.641 4.641 4.493 0.148 RESID 257 (R): CB 25.500 25.500 30.000 -4.500 RESID 257 (R): H 8.636 8.636 7.922 0.714 RESID 258 (V): N 116.444 116.444 120.043 -3.599 RESID 258 (V): HA 3.741 3.741 4.007 -0.266 RESID 258 (V): CA 60.412 60.412 64.167 -3.755 RESID 258 (V): CB 27.681 27.681 30.113 -2.432 RESID 258 (V): H 6.779 6.779 8.523 -1.744 RESID 259 (F): N 119.712 119.712 116.648 3.064 RESID 259 (F): HA 4.460 4.460 5.017 -0.557 RESID 259 (F): CB 35.648 35.648 40.097 -4.449 RESID 259 (F): H 7.583 7.583 7.776 -0.193 RESID 260 (G): N 110.209 110.209 108.437 1.772 RESID 260 (G): CA 41.405 41.405 45.634 -4.229 RESID 260 (G): H 7.589 7.589 7.331 0.258 RESID 261 (S): N 113.085 113.085 116.136 -3.051 RESID 261 (S): HA 4.257 4.257 4.640 -0.383 RESID 261 (S): CA 57.130 57.130 57.636 -0.506 RESID 261 (S): CB 60.391 60.391 64.530 -4.139 RESID 261 (S): H 8.002 8.002 7.788 0.214 RESID 262 (L): N 124.036 124.036 122.383 1.653 RESID 262 (L): CB 41.152 41.152 46.484 -5.332 RESID 262 (L): H 8.232 8.232 8.395 -0.163 RESID 263 (S): N 114.139 114.139 115.424 -1.285 RESID 263 (S): HA 4.404 4.404 4.888 -0.484 RESID 263 (S): CA 54.057 54.057 57.527 -3.470 RESID 263 (S): CB 62.986 62.986 66.504 -3.518 RESID 263 (S): H 8.018 8.018 8.290 -0.272 RESID 264 (V): N 120.516 120.516 119.773 0.743 RESID 264 (V): HA 4.607 4.607 4.404 0.203 RESID 264 (V): CB 31.290 31.290 35.517 -4.227 RESID 264 (V): H 8.483 8.483 8.424 0.059 RESID 265 (E): N 124.416 124.416 125.427 -1.011 RESID 265 (E): HA 4.359 4.359 4.790 -0.431 RESID 265 (E): CA 51.600 51.600 54.798 -3.198 RESID 265 (E): CB 31.000 31.000 33.736 -2.736 RESID 265 (E): H 8.766 8.766 8.459 0.307 RESID 268 (G): N 111.903 111.903 105.928 5.975 RESID 268 (G): H 8.817 8.817 7.939 0.878 RESID 269 (K): N 125.582 125.582 120.680 4.902 RESID 269 (K): HA 3.926 3.926 4.034 -0.108 RESID 269 (K): CA 55.757 55.757 57.406 -1.649 RESID 269 (K): H 7.822 7.822 8.120 -0.298 RESID 270 (D): N 116.649 116.649 118.747 -2.098 RESID 270 (D): HA 4.444 4.444 4.584 -0.140 RESID 270 (D): CA 50.535 50.535 53.435 -2.900 RESID 270 (D): CB 37.500 37.500 40.908 -3.408 RESID 270 (D): H 8.057 8.057 8.115 -0.058 RESID 271 (G): N 109.457 109.457 107.972 1.485 RESID 271 (G): CA 43.301 43.301 45.606 -2.305 RESID 271 (G): H 7.676 7.676 8.136 -0.460 RESID 272 (K): N 125.251 125.251 119.206 6.045 RESID 272 (K): HA 3.957 3.957 3.822 0.135 RESID 272 (K): CA 54.500 54.500 57.666 -3.166 RESID 272 (K): CB 30.225 30.225 32.568 -2.343 RESID 272 (K): H 8.541 8.541 8.356 0.185 RESID 273 (H): N 117.100 117.100 114.539 2.561 RESID 273 (H): HA 5.104 5.104 4.860 0.244 RESID 273 (H): CA 50.422 50.422 53.649 -3.227 RESID 273 (H): CB 27.157 27.157 31.358 -4.201 RESID 273 (H): H 8.300 8.300 7.691 0.609 RESID 274 (P): CB 29.097 29.097 32.118 -3.021 RESID 275 (R): N 119.291 119.291 118.494 0.797 RESID 275 (R): HA 4.483 4.483 4.270 0.213 RESID 275 (R): CB 28.772 28.772 30.915 -2.143 RESID 275 (R): H 8.462 8.462 8.243 0.219 RESID 276 (C): N 118.200 118.200 112.716 5.484 RESID 276 (C): CB 26.419 26.419 30.658 -4.239 RESID 276 (C): H 7.761 7.761 8.222 -0.461 RESID 277 (P): HA 4.109 4.109 4.898 -0.789 RESID 277 (P): CA 60.725 60.725 62.494 -1.769 RESID 279 (K): N 118.721 118.721 119.555 -0.834 RESID 279 (K): CB 30.831 30.831 33.881 -3.050 RESID 279 (K): H 7.631 7.631 7.059 0.572 RESID 280 (G): N 107.027 107.027 108.570 -1.543 RESID 280 (G): H 7.666 7.666 8.762 -1.096 RESID 281 (Y): N 116.436 116.436 114.837 1.599 RESID 281 (Y): HA 5.322 5.322 5.122 0.200 RESID 281 (Y): CA 52.118 52.118 55.773 -3.655 RESID 281 (Y): CB 38.957 38.957 40.748 -1.791 RESID 281 (Y): H 6.933 6.933 6.994 -0.061 RESID 282 (V): N 113.158 113.158 116.328 -3.170 RESID 282 (V): CB 32.278 32.278 36.046 -3.768 RESID 282 (V): H 8.070 8.070 8.592 -0.522 RESID 283 (Y): N 117.748 117.748 117.990 -0.242 RESID 283 (Y): CB 38.000 38.000 40.857 -2.857 RESID 283 (Y): H 8.730 8.730 7.474 1.256 RESID 284 (L): N 120.239 120.239 121.400 -1.161 RESID 284 (L): CB 39.032 39.032 44.770 -5.738 RESID 284 (L): H 8.609 8.609 8.178 0.431 RESID 285 (V): N 122.272 122.272 118.800 3.472 RESID 285 (V): HA 3.995 3.995 4.519 -0.524 RESID 285 (V): CA 58.300 58.300 61.344 -3.044 RESID 285 (V): CB 28.109 28.109 33.090 -4.981 RESID 285 (V): H 8.476 8.476 7.967 0.509 RESID 286 (F): N 128.522 128.522 123.363 5.159 RESID 286 (F): CB 36.752 36.752 39.516 -2.764 RESID 286 (F): H 8.632 8.632 8.424 0.208 RESID 287 (E): N 120.283 120.283 120.872 -0.589 RESID 287 (E): HA 3.922 3.922 4.322 -0.400 RESID 287 (E): CA 56.105 56.105 56.087 0.018 RESID 287 (E): CB 27.479 27.479 29.376 -1.897 RESID 287 (E): H 7.759 7.759 8.787 -1.028 RESID 288 (L): N 116.969 116.969 116.767 0.202 RESID 288 (L): HA 4.698 4.698 3.718 0.980 RESID 288 (L): CB 42.332 42.332 40.816 1.516 RESID 288 (L): H 8.334 8.334 8.055 0.279 RESID 289 (E): N 126.093 126.093 116.721 9.372 RESID 289 (E): HA 3.700 3.700 3.979 -0.279 RESID 289 (E): CA 57.392 57.392 59.276 -1.883 RESID 289 (E): CB 25.459 25.459 29.061 -3.602 RESID 289 (E): H 8.531 8.531 8.392 0.139 RESID 290 (K): N 117.668 117.668 117.080 0.588 RESID 290 (K): HA 3.767 3.767 4.185 -0.418 RESID 290 (K): CA 55.988 55.988 58.621 -2.633 RESID 290 (K): CB 28.619 28.619 32.280 -3.661 RESID 290 (K): H 8.156 8.156 7.774 0.382 RESID 291 (S): N 116.698 116.698 116.186 0.512 RESID 291 (S): HA 3.907 3.907 4.328 -0.421 RESID 291 (S): CA 58.720 58.720 60.965 -2.245 RESID 291 (S): CB 60.000 60.000 62.778 -2.778 RESID 291 (S): H 7.469 7.469 8.152 -0.683 RESID 292 (V): N 121.069 121.069 121.425 -0.356 RESID 292 (V): HA 2.578 2.578 3.594 -1.016 RESID 292 (V): CA 63.360 63.360 66.404 -3.044 RESID 292 (V): CB 28.330 28.330 31.498 -3.168 RESID 292 (V): H 6.979 6.979 7.367 -0.388 RESID 293 (R): N 117.043 117.043 117.054 -0.011 RESID 293 (R): HA 3.327 3.327 3.787 -0.460 RESID 293 (R): CA 57.064 57.064 58.811 -1.747 RESID 293 (R): CB 26.557 26.557 29.437 -2.880 RESID 293 (R): H 6.697 6.697 7.428 -0.731 RESID 294 (S): N 115.787 115.787 115.288 0.499 RESID 294 (S): HA 4.024 4.024 4.130 -0.106 RESID 294 (S): CA 58.715 58.715 60.775 -2.060 RESID 294 (S): CB 59.891 59.891 62.989 -3.098 RESID 294 (S): H 7.754 7.754 7.560 0.194 RESID 295 (L): N 125.452 125.452 121.408 4.044 RESID 295 (L): HA 2.587 2.587 3.779 -1.192 RESID 295 (L): CA 54.505 54.505 57.417 -2.912 RESID 295 (L): CB 37.195 37.195 41.470 -4.275 RESID 295 (L): H 7.498 7.498 7.198 0.300 RESID 296 (L): N 117.897 117.897 113.241 4.656 RESID 296 (L): HA 3.615 3.615 4.091 -0.476 RESID 296 (L): CA 55.000 55.000 56.626 -1.626 RESID 296 (L): CB 36.579 36.579 40.983 -4.404 RESID 296 (L): H 7.912 7.912 7.073 0.839 RESID 297 (Q): N 117.700 117.700 116.354 1.346 RESID 297 (Q): HA 4.035 4.035 4.218 -0.183 RESID 297 (Q): CA 55.067 55.067 56.733 -1.666 RESID 297 (Q): CB 25.551 25.551 29.498 -3.947 RESID 297 (Q): H 7.425 7.425 7.458 -0.033 RESID 298 (A): N 121.364 121.364 122.184 -0.820 RESID 298 (A): HA 4.517 4.517 4.228 0.289 RESID 298 (A): CA 49.605 49.605 54.007 -4.402 RESID 298 (A): CB 17.166 17.166 19.051 -1.885 RESID 298 (A): H 7.457 7.457 7.730 -0.273 RESID 299 (C): N 117.683 117.683 116.609 1.074 RESID 299 (C): HA 4.891 4.891 4.976 -0.085 RESID 299 (C): H 7.300 7.300 7.683 -0.383 RESID 300 (S): N 118.007 118.007 113.530 4.477 RESID 300 (S): CB 61.478 61.478 64.680 -3.202 RESID 300 (S): H 9.383 9.383 8.199 1.184 RESID 301 (H): N 120.843 120.843 121.458 -0.615 RESID 301 (H): HA 4.989 4.989 5.279 -0.290 RESID 301 (H): CA 52.766 52.766 55.383 -2.617 RESID 301 (H): CB 28.152 28.152 32.688 -4.536 RESID 301 (H): H 8.381 8.381 8.672 -0.291 RESID 302 (D): N 125.287 125.287 122.898 2.389 RESID 302 (D): HA 4.817 4.817 4.928 -0.111 RESID 302 (D): CA 48.413 48.413 52.219 -3.806 RESID 302 (D): CB 38.405 38.405 44.786 -6.381 RESID 302 (D): H 8.505 8.505 7.653 0.852 RESID 303 (P): HA 4.278 4.278 4.666 -0.388 RESID 303 (P): CA 60.652 60.652 63.622 -2.970 RESID 303 (P): CB 29.066 29.066 32.126 -3.060 RESID 304 (L): N 120.962 120.962 118.613 2.349 RESID 304 (L): HA 4.224 4.224 3.925 0.299 RESID 304 (L): CA 51.800 51.800 56.611 -4.811 RESID 304 (L): CB 38.729 38.729 40.572 -1.843 RESID 304 (L): H 8.142 8.142 7.783 0.359 RESID 305 (S): N 117.041 117.041 109.742 7.299 RESID 305 (S): CB 60.600 60.600 62.172 -1.572 RESID 305 (S): H 7.552 7.552 8.369 -0.817 RESID 306 (P): HA 4.289 4.289 4.359 -0.070 RESID 306 (P): CA 61.348 61.348 63.820 -2.472 RESID 306 (P): CB 28.936 28.936 32.266 -3.330 RESID 307 (D): N 117.212 117.212 117.076 0.136 RESID 307 (D): HA 4.448 4.448 4.816 -0.368 RESID 307 (D): CA 51.351 51.351 53.915 -2.564 RESID 307 (D): CB 38.105 38.105 43.298 -5.193 RESID 307 (D): H 7.952 7.952 8.170 -0.218 RESID 308 (G): N 108.572 108.572 107.093 1.479 RESID 308 (G): CA 43.120 43.120 45.718 -2.598 RESID 308 (G): H 7.953 7.953 7.629 0.324 RESID 309 (L): N 121.447 121.447 120.232 1.215 RESID 309 (L): HA 4.311 4.311 4.709 -0.398 RESID 309 (L): CA 51.650 51.650 53.170 -1.520 RESID 309 (L): CB 39.532 39.532 44.704 -5.172 RESID 309 (L): H 7.780 7.780 7.590 0.190 RESID 310 (S): N 116.971 116.971 119.349 -2.378 RESID 310 (S): HA 4.406 4.406 4.624 -0.218 RESID 310 (S): CA 55.048 55.048 58.521 -3.473 RESID 310 (S): CB 61.180 61.180 64.425 -3.245 RESID 310 (S): H 8.039 8.039 8.655 -0.616 RESID 311 (E): N 122.896 122.896 119.893 3.003 RESID 311 (E): CB 29.305 29.305 33.152 -3.847 RESID 311 (E): H 8.209 8.209 7.985 0.224 RESID 312 (Y): N 122.736 122.736 120.139 2.597 RESID 312 (Y): HA 5.114 5.114 4.804 0.309 RESID 312 (Y): CA 54.166 54.166 55.864 -1.698 RESID 312 (Y): CB 37.905 37.905 39.955 -2.050 RESID 312 (Y): H 8.540 8.540 7.821 0.719 RESID 313 (Y): N 118.915 118.915 119.464 -0.549 RESID 313 (Y): HA 5.110 5.110 5.644 -0.534 RESID 313 (Y): CA 54.492 54.492 56.634 -2.142 RESID 313 (Y): H 8.616 8.616 8.518 0.098 RESID 314 (F): N 125.367 125.367 119.544 5.823 RESID 314 (F): HA 5.546 5.546 4.976 0.570 RESID 314 (F): CA 54.083 54.083 55.279 -1.196 RESID 314 (F): H 9.480 9.480 8.784 0.696 RESID 315 (K): N 127.412 127.412 124.218 3.194 RESID 315 (K): HA 4.969 4.969 4.440 0.529 RESID 315 (K): CA 53.717 53.717 55.263 -1.546 RESID 315 (K): CB 30.210 30.210 34.630 -4.420 RESID 315 (K): H 7.404 7.404 7.936 -0.532 RESID 316 (M): N 122.537 122.537 117.788 4.749 RESID 316 (M): CB 33.595 33.595 34.143 -0.548 RESID 316 (M): H 8.668 8.668 8.266 0.402 RESID 317 (S): N 115.991 115.991 114.827 1.164 RESID 317 (S): HA 4.811 4.811 4.801 0.010 RESID 317 (S): CA 54.400 54.400 57.412 -3.012 RESID 317 (S): CB 62.700 62.700 63.309 -0.609 RESID 317 (S): H 8.261 8.261 8.207 0.054 RESID 318 (S): N 119.351 119.351 116.971 2.380 RESID 318 (S): H 8.712 8.712 8.309 0.403 RESID 320 (R): N 116.241 116.241 118.296 -2.055 RESID 320 (R): HA 4.173 4.173 4.401 -0.228 RESID 320 (R): CA 53.343 53.343 57.645 -4.302 RESID 320 (R): CB 26.678 26.678 31.863 -5.185 RESID 320 (R): H 8.467 8.467 7.821 0.646 RESID 321 (M): N 119.464 119.464 117.406 2.058 RESID 321 (M): CB 30.305 30.305 33.217 -2.912 RESID 321 (M): H 7.657 7.657 7.915 -0.258 RESID 322 (R): N 123.100 123.100 115.664 7.436 RESID 322 (R): H 8.239 8.239 8.513 -0.274 RESID 323 (C): N 119.900 119.900 116.916 2.984 RESID 323 (C): HA 4.062 4.062 4.884 -0.822 RESID 323 (C): CA 55.848 55.848 57.131 -1.283 RESID 323 (C): CB 24.344 24.344 31.521 -7.177 RESID 323 (C): H 8.335 8.335 7.684 0.651 RESID 324 (K): N 126.400 126.400 117.861 8.539 RESID 324 (K): HA 4.339 4.339 4.642 -0.303 RESID 324 (K): CA 51.770 51.770 54.990 -3.220 RESID 324 (K): CB 31.952 31.952 34.224 -2.272 RESID 324 (K): H 8.687 8.687 7.983 0.704 RESID 325 (E): N 126.339 126.339 119.035 7.304 RESID 325 (E): CB 27.457 27.457 30.004 -2.547 RESID 325 (E): H 8.612 8.612 8.635 -0.023 RESID 326 (V): N 124.540 124.540 119.692 4.848 RESID 326 (V): HA 4.598 4.598 4.417 0.181 RESID 326 (V): CB 31.062 31.062 36.711 -5.649 RESID 326 (V): H 9.125 9.125 8.437 0.688 RESID 327 (Q): N 126.554 126.554 122.233 4.321 RESID 327 (Q): CB 26.648 26.648 30.898 -4.250 RESID 327 (Q): H 8.843 8.843 8.114 0.729 RESID 328 (V): N 128.378 128.378 119.448 8.930 RESID 328 (V): CB 28.740 28.740 35.979 -7.239 RESID 328 (V): H 8.404 8.404 8.348 0.056 RESID 329 (I): N 127.033 127.033 119.283 7.750 RESID 329 (I): HA 5.034 5.034 4.790 0.244 RESID 329 (I): CB 35.900 35.900 39.859 -3.959 RESID 329 (I): H 9.475 9.475 8.491 0.984 RESID 330 (P): HA 5.209 5.209 4.763 0.446 RESID 330 (P): CA 59.600 59.600 62.338 -2.738 RESID 331 (W): N 120.805 120.805 122.347 -1.542 RESID 331 (W): CB 29.589 29.589 29.836 -0.247 RESID 331 (W): H 10.250 10.250 8.226 2.024 RESID 332 (V): N 130.500 130.500 128.061 2.439 RESID 332 (V): HA 4.886 4.886 4.383 0.503 RESID 332 (V): CA 57.871 57.871 60.913 -3.042 RESID 332 (V): CB 28.900 28.900 32.831 -3.931 RESID 332 (V): H 7.842 7.842 9.050 -1.208 RESID 333 (L): N 125.955 125.955 128.904 -2.949 RESID 333 (L): HA 4.080 4.080 4.222 -0.142 RESID 333 (L): CA 55.500 55.500 57.898 -2.398 RESID 333 (L): CB 37.573 37.573 42.112 -4.539 RESID 333 (L): H 8.452 8.452 8.890 -0.438 RESID 334 (A): N 120.741 120.741 117.382 3.359 RESID 334 (A): HA 4.096 4.096 4.192 -0.096 RESID 334 (A): CA 51.210 51.210 52.804 -1.595 RESID 334 (A): CB 15.908 15.908 18.559 -2.651 RESID 334 (A): H 7.952 7.952 8.183 -0.231 RESID 335 (D): N 116.263 116.263 114.359 1.904 RESID 335 (D): HA 4.921 4.921 4.585 0.336 RESID 335 (D): CA 52.320 52.320 54.542 -2.222 RESID 335 (D): H 7.677 7.677 7.560 0.117 RESID 336 (S): N 113.949 113.949 112.016 1.933 RESID 336 (S): CB 61.415 61.415 65.243 -3.828 RESID 336 (S): H 7.891 7.891 7.509 0.382 RESID 337 (N): N 117.100 117.100 119.825 -2.725 RESID 337 (N): HA 5.250 5.250 5.032 0.218 RESID 337 (N): CA 50.433 50.433 53.532 -3.099 RESID 337 (N): CB 41.491 41.491 43.158 -1.667 RESID 337 (N): H 7.434 7.434 7.453 -0.019 RESID 338 (F): N 121.800 121.800 122.987 -1.187 RESID 338 (F): CB 38.609 38.609 42.176 -3.567 RESID 338 (F): H 8.619 8.619 8.696 -0.077 RESID 339 (V): N 127.256 127.256 127.084 0.172 RESID 339 (V): HA 4.056 4.056 4.073 -0.017 RESID 339 (V): CA 57.700 57.700 60.984 -3.284 RESID 339 (V): CB 30.120 30.120 33.048 -2.928 RESID 339 (V): H 7.764 7.764 7.774 -0.010 RESID 340 (R): N 126.521 126.521 126.811 -0.290 RESID 340 (R): HA 3.806 3.806 4.481 -0.675 RESID 340 (R): CA 54.556 54.556 54.840 -0.284 RESID 340 (R): CB 28.252 28.252 30.417 -2.165 RESID 340 (R): H 7.732 7.732 8.288 -0.556 RESID 341 (S): N 112.448 112.448 113.868 -1.420 RESID 341 (S): HA 4.809 4.809 4.998 -0.189 RESID 341 (S): CA 51.743 51.743 55.129 -3.386 RESID 341 (S): CB 61.450 61.450 64.826 -3.376 RESID 341 (S): H 7.501 7.501 7.663 -0.162 RESID 342 (P): HA 4.146 4.146 4.622 -0.476 RESID 342 (P): CA 60.820 60.820 63.319 -2.499 RESID 342 (P): CB 29.078 29.078 32.010 -2.932 RESID 343 (S): N 113.854 113.854 114.185 -0.331 RESID 343 (S): HA 4.182 4.182 4.717 -0.535 RESID 343 (S): CA 55.912 55.912 57.100 -1.188 RESID 343 (S): CB 57.500 57.500 64.589 -7.089 RESID 343 (S): H 8.012 8.012 7.662 0.350 RESID 344 (Q): HA 3.729 3.729 4.667 -0.938 RESID 344 (Q): CA 54.023 54.023 55.485 -1.462 RESID 345 (R): N 122.400 122.400 122.745 -0.345 RESID 345 (R): HA 4.128 4.128 4.435 -0.307 RESID 345 (R): CA 52.652 52.652 55.657 -3.005 RESID 345 (R): CB 28.152 28.152 31.515 -3.363 RESID 345 (R): H 8.146 8.146 8.632 -0.486 RESID 346 (L): N 126.187 126.187 118.996 7.191 RESID 346 (L): HA 4.087 4.087 3.988 0.099 RESID 346 (L): CA 50.752 50.752 55.955 -5.203 RESID 346 (L): CB 37.727 37.727 41.528 -3.801 RESID 346 (L): H 8.394 8.394 7.942 0.452 RESID 347 (D): N 125.035 125.035 119.427 5.608 RESID 347 (D): HA 3.891 3.891 4.955 -1.064 RESID 347 (D): CA 48.457 48.457 51.880 -3.423 RESID 347 (D): CB 39.439 39.439 43.078 -3.639 RESID 347 (D): H 7.647 7.647 8.401 -0.754 RESID 348 (P): HA 4.007 4.007 4.493 -0.486 RESID 348 (P): CA 62.347 62.347 63.535 -1.188 RESID 349 (S): N 113.510 113.510 113.528 -0.018 RESID 349 (S): HA 4.175 4.175 4.603 -0.428 RESID 349 (S): CA 57.172 57.172 57.404 -0.232 RESID 349 (S): H 8.291 8.291 7.856 0.435 RESID 350 (R): N 120.040 120.040 119.747 0.293 RESID 350 (R): HA 3.622 3.622 4.220 -0.598 RESID 350 (R): CA 51.600 51.600 57.076 -5.476 RESID 350 (R): CB 27.914 27.914 28.955 -1.041 RESID 350 (R): H 7.203 7.203 8.669 -1.466 RESID 351 (T): N 118.200 118.200 114.476 3.724 RESID 351 (T): HA 4.510 4.510 4.742 -0.232 RESID 351 (T): CA 58.805 58.805 60.749 -1.944 RESID 351 (T): CB 67.675 67.675 71.511 -3.836 RESID 351 (T): H 7.157 7.157 8.342 -1.185 RESID 352 (V): N 118.051 118.051 119.640 -1.589 RESID 352 (V): HA 5.066 5.066 4.510 0.556 RESID 352 (V): CA 55.550 55.550 59.917 -4.367 RESID 352 (V): CB 30.362 30.362 34.128 -3.766 RESID 352 (V): H 9.381 9.381 7.734 1.647 RESID 353 (F): N 124.450 124.450 123.966 0.484 RESID 353 (F): HA 4.925 4.925 5.053 -0.128 RESID 353 (F): CA 53.600 53.600 57.027 -3.427 RESID 353 (F): CB 38.992 38.992 41.916 -2.924 RESID 353 (F): H 9.310 9.310 8.098 1.212 RESID 354 (V): N 126.588 126.588 123.340 3.248 RESID 354 (V): CB 29.794 29.794 34.631 -4.837 RESID 354 (V): H 8.226 8.226 7.827 0.399 RESID 355 (G): N 113.064 113.064 112.308 0.756 RESID 355 (G): CA 40.400 40.400 44.931 -4.531 RESID 355 (G): H 8.953 8.953 8.630 0.323 RESID 356 (A): N 119.100 119.100 120.309 -1.209 RESID 356 (A): HA 3.867 3.867 4.089 -0.222 RESID 356 (A): CA 49.376 49.376 53.115 -3.739 RESID 356 (A): CB 13.912 13.912 17.490 -3.578 RESID 356 (A): H 8.297 8.297 8.554 -0.257 RESID 357 (L): N 114.579 114.579 118.050 -3.471 RESID 357 (L): HA 3.568 3.568 4.353 -0.785 RESID 357 (L): CA 52.572 52.572 54.378 -1.806 RESID 357 (L): CB 39.000 39.000 42.496 -3.497 RESID 357 (L): H 7.797 7.797 7.607 0.190 RESID 359 (G): N 116.445 116.445 108.945 7.500 RESID 359 (G): CA 43.900 43.900 45.412 -1.512 RESID 359 (G): H 8.041 8.041 8.670 -0.629 RESID 360 (M): N 119.793 119.793 114.173 5.620 RESID 360 (M): CB 29.357 29.357 34.197 -4.840 RESID 360 (M): H 9.831 9.831 7.109 2.722 RESID 361 (L): N 118.702 118.702 122.831 -4.129 RESID 361 (L): CB 39.959 39.959 42.885 -2.926 RESID 361 (L): H 7.428 7.428 7.902 -0.474 RESID 362 (N): N 117.397 117.397 122.166 -4.769 RESID 362 (N): CB 36.157 36.157 40.809 -4.652 RESID 362 (N): H 7.258 7.258 8.137 -0.879 RESID 363 (A): N 122.300 122.300 122.784 -0.484 RESID 363 (A): CB 14.500 14.500 18.666 -4.166 RESID 363 (A): H 8.303 8.303 8.754 -0.451 RESID 364 (E): N 119.315 119.315 119.237 0.078 RESID 364 (E): HA 2.756 2.756 3.792 -1.036 RESID 364 (E): CA 56.290 56.290 58.909 -2.619 RESID 364 (E): CB 24.819 24.819 28.315 -3.496 RESID 364 (E): H 8.105 8.105 8.343 -0.238 RESID 365 (A): N 120.919 120.919 121.575 -0.656 RESID 365 (A): HA 3.507 3.507 4.108 -0.601 RESID 365 (A): CA 52.305 52.305 54.472 -2.167 RESID 365 (A): CB 16.307 16.307 18.365 -2.058 RESID 365 (A): H 7.828 7.828 7.607 0.221 RESID 366 (L): N 117.679 117.679 118.363 -0.684 RESID 366 (L): HA 3.515 3.515 3.922 -0.407 RESID 366 (L): CA 54.761 54.761 57.076 -2.315 RESID 366 (L): CB 39.200 39.200 41.617 -2.417 RESID 366 (L): H 7.688 7.688 7.493 0.195 RESID 367 (A): N 117.600 117.600 121.824 -4.224 RESID 367 (A): HA 3.534 3.534 3.596 -0.062 RESID 367 (A): CA 51.844 51.844 54.578 -2.734 RESID 367 (A): CB 15.450 15.450 17.024 -1.574 RESID 367 (A): H 7.969 7.969 7.949 0.020 RESID 368 (A): N 121.177 121.177 120.432 0.745 RESID 368 (A): HA 3.716 3.716 3.949 -0.233 RESID 368 (A): CA 52.237 52.237 54.867 -2.630 RESID 368 (A): CB 14.735 14.735 18.357 -3.622 RESID 368 (A): H 7.736 7.736 7.278 0.458 RESID 369 (I): N 118.905 118.905 117.514 1.391 RESID 369 (I): HA 2.305 2.305 2.875 -0.570 RESID 369 (I): CA 61.408 61.408 64.676 -3.268 RESID 369 (I): CB 35.174 35.174 37.793 -2.619 RESID 369 (I): H 7.819 7.819 7.242 0.577 RESID 370 (L): N 115.991 115.991 116.517 -0.526 RESID 370 (L): HA 3.921 3.921 3.736 0.185 RESID 370 (L): CA 56.305 56.305 55.994 0.311 RESID 370 (L): H 7.463 7.463 7.500 -0.037 RESID 371 (N): N 121.551 121.551 114.005 7.546 RESID 371 (N): HA 4.151 4.151 4.550 -0.399 RESID 371 (N): CA 55.000 55.000 53.316 1.683 RESID 371 (N): H 8.662 8.662 7.740 0.922 RESID 372 (D): N 122.300 122.300 118.817 3.483 RESID 372 (D): HA 4.279 4.279 4.652 -0.373 RESID 372 (D): CA 54.200 54.200 54.781 -0.581 RESID 372 (D): CB 37.511 37.511 42.289 -4.778 RESID 372 (D): H 8.388 8.388 7.562 0.826 RESID 373 (L): N 115.880 115.880 119.934 -4.054 RESID 373 (L): HA 3.859 3.859 4.118 -0.259 RESID 373 (L): CA 53.800 53.800 56.206 -2.406 RESID 373 (L): CB 38.730 38.730 42.566 -3.836 RESID 373 (L): H 7.095 7.095 7.073 0.022 RESID 374 (F): N 115.377 115.377 113.081 2.296 RESID 374 (F): HA 4.155 4.155 4.687 -0.532 RESID 374 (F): CA 54.750 54.750 56.702 -1.952 RESID 374 (F): H 8.142 8.142 6.933 1.209 RESID 375 (G): N 111.480 111.480 110.042 1.438 RESID 375 (G): CA 41.382 41.382 45.573 -4.191 RESID 375 (G): H 8.154 8.154 7.856 0.298 RESID 376 (G): N 99.757 99.757 107.766 -8.009 RESID 376 (G): CA 44.360 44.360 45.561 -1.201 RESID 376 (G): H 7.762 7.762 8.123 -0.361 RESID 377 (V): N 120.698 120.698 117.651 3.047 RESID 377 (V): HA 3.596 3.596 5.096 -1.500 RESID 377 (V): CA 62.152 62.152 60.986 1.166 RESID 377 (V): CB 29.000 29.000 33.628 -4.628 RESID 377 (V): H 8.092 8.092 7.569 0.523 RESID 378 (V): N 120.667 120.667 118.614 2.053 RESID 378 (V): HA 4.344 4.344 4.511 -0.167 RESID 378 (V): CA 58.652 58.652 61.992 -3.340 RESID 378 (V): CB 30.509 30.509 35.287 -4.778 RESID 378 (V): H 8.678 8.678 8.578 0.100 RESID 379 (Y): N 123.434 123.434 119.307 4.127 RESID 379 (Y): HA 5.514 5.514 4.720 0.794 RESID 379 (Y): CA 53.800 53.800 57.539 -3.739 RESID 379 (Y): CB 40.805 40.805 42.443 -1.638 RESID 379 (Y): H 7.306 7.306 7.838 -0.532 RESID 380 (A): N 128.804 128.804 125.616 3.188 RESID 380 (A): HA 4.768 4.768 4.851 -0.083 RESID 380 (A): CA 48.025 48.025 50.933 -2.908 RESID 380 (A): CB 21.650 21.650 22.642 -0.992 RESID 380 (A): H 8.063 8.063 8.192 -0.129 RESID 381 (G): N 107.523 107.523 109.017 -1.494 RESID 381 (G): CA 41.262 41.262 44.747 -3.485 RESID 381 (G): H 8.706 8.706 8.322 0.384 RESID 382 (I): HA 4.034 4.034 4.250 -0.216 RESID 382 (I): CA 55.952 55.952 60.150 -4.197 RESID 382 (I): CB 35.752 35.752 40.864 -5.112 RESID 383 (D): N 128.890 128.890 126.283 2.607 RESID 383 (D): HA 4.123 4.123 4.897 -0.774 RESID 383 (D): CA 55.300 55.300 54.187 1.113 RESID 383 (D): CB 37.305 37.305 42.239 -4.934 RESID 383 (D): H 8.729 8.729 8.640 0.089 RESID 384 (T): N 112.389 112.389 111.998 0.391 RESID 384 (T): HA 4.715 4.715 4.513 0.202 RESID 384 (T): CA 56.409 56.409 60.840 -4.431 RESID 384 (T): CB 70.248 70.248 71.308 -1.060 RESID 384 (T): H 8.346 8.346 7.931 0.415 RESID 385 (D): N 121.391 121.391 121.390 0.001 RESID 385 (D): CB 38.550 38.550 41.369 -2.819 RESID 385 (D): H 8.505 8.505 8.664 -0.159 RESID 386 (K): CB 28.178 28.178 29.573 -1.395 RESID 387 (H): N 119.636 119.636 112.855 6.781 RESID 387 (H): HA 4.010 4.010 4.614 -0.604 RESID 387 (H): CA 53.600 53.600 55.683 -2.083 RESID 387 (H): H 8.032 8.032 7.799 0.233 RESID 388 (K): N 119.631 119.631 119.489 0.142 RESID 388 (K): CB 26.532 26.532 32.337 -5.805 RESID 388 (K): H 8.722 8.722 8.193 0.529 RESID 389 (Y): N 122.155 122.155 113.605 8.550 RESID 389 (Y): CB 39.577 39.577 35.051 4.526 RESID 389 (Y): H 8.009 8.009 7.827 0.182 RESID 390 (P): CB 30.051 30.051 32.456 -2.405 RESID 391 (I): N 113.592 113.592 118.346 -4.754 RESID 391 (I): HA 4.144 4.144 3.823 0.321 RESID 391 (I): CA 60.021 60.021 62.215 -2.194 RESID 391 (I): H 7.308 7.308 8.896 -1.588 RESID 392 (G): N 110.863 110.863 103.952 6.911 RESID 392 (G): CA 43.165 43.165 45.278 -2.112 RESID 392 (G): H 8.098 8.098 8.661 -0.563 RESID 393 (S): N 111.682 111.682 115.397 -3.715 RESID 393 (S): HA 5.218 5.218 5.251 -0.033 RESID 393 (S): CA 53.762 53.762 56.486 -2.724 RESID 393 (S): CB 64.965 64.965 64.994 -0.029 RESID 393 (S): H 7.053 7.053 7.819 -0.766 RESID 394 (G): N 110.075 110.075 110.691 -0.616 RESID 394 (G): CA 42.752 42.752 44.400 -1.648 RESID 394 (G): H 8.951 8.951 7.964 0.987 RESID 395 (R): N 120.028 120.028 116.180 3.848 RESID 395 (R): HA 5.496 5.496 5.241 0.255 RESID 395 (R): CA 51.392 51.392 54.996 -3.604 RESID 395 (R): CB 31.181 31.181 35.455 -4.274 RESID 395 (R): H 9.049 9.049 8.131 0.918 RESID 396 (V): N 119.901 119.901 118.801 1.100 RESID 396 (V): HA 5.513 5.513 4.409 1.104 RESID 396 (V): CA 58.482 58.482 59.982 -1.500 RESID 396 (V): CB 32.700 32.700 36.138 -3.438 RESID 396 (V): H 8.331 8.331 8.129 0.202 RESID 397 (T): N 124.626 124.626 127.786 -3.160 RESID 397 (T): CB 67.965 67.965 69.064 -1.099 RESID 397 (T): H 8.740 8.740 8.867 -0.127 RESID 398 (F): N 126.000 126.000 126.108 -0.108 RESID 398 (F): HA 5.518 5.518 4.917 0.601 RESID 398 (F): CA 53.898 53.898 55.450 -1.552 RESID 398 (F): CB 40.472 40.472 39.796 0.676 RESID 398 (F): H 8.710 8.710 8.284 0.426 RESID 399 (N): N 116.947 116.947 118.561 -1.614 RESID 399 (N): CB 35.503 35.503 40.992 -5.489 RESID 399 (N): H 9.754 9.754 8.854 0.900 RESID 400 (N): N 112.569 112.569 117.452 -4.883 RESID 400 (N): HA 4.885 4.885 5.023 -0.138 RESID 400 (N): CA 49.692 49.692 52.613 -2.921 RESID 400 (N): H 7.368 7.368 7.882 -0.514 RESID 401 (Q): N 123.400 123.400 120.073 3.327 RESID 401 (Q): H 9.082 9.082 8.823 0.259 RESID 402 (R): N 121.621 121.621 119.294 2.327 RESID 402 (R): HA 3.858 3.858 4.022 -0.164 RESID 402 (R): CA 57.262 57.262 58.628 -1.366 RESID 402 (R): CB 26.200 26.200 28.541 -2.341 RESID 402 (R): H 8.166 8.166 8.646 -0.480 RESID 403 (S): N 118.874 118.874 114.817 4.057 RESID 403 (S): HA 3.747 3.747 3.103 0.644 RESID 403 (S): CA 59.848 59.848 59.941 -0.093 RESID 403 (S): H 8.757 8.757 7.746 1.011 RESID 404 (Y): N 118.993 118.993 122.327 -3.334 RESID 404 (Y): HA 3.000 3.000 4.365 -1.365 RESID 404 (Y): CA 57.800 57.800 62.007 -4.207 RESID 404 (Y): H 6.176 6.176 7.879 -1.703 RESID 405 (L): N 118.789 118.789 117.104 1.685 RESID 405 (L): HA 3.465 3.465 4.322 -0.857 RESID 405 (L): CA 54.157 54.157 57.061 -2.904 RESID 405 (L): CB 38.543 38.543 40.859 -2.316 RESID 405 (L): H 8.307 8.307 7.601 0.706 RESID 406 (K): N 121.409 121.409 120.334 1.075 RESID 406 (K): HA 3.671 3.671 4.287 -0.616 RESID 406 (K): CA 56.362 56.362 57.342 -0.980 RESID 406 (K): CB 29.700 29.700 32.069 -2.369 RESID 406 (K): H 7.951 7.951 7.469 0.482 RESID 407 (A): N 124.066 124.066 121.403 2.663 RESID 407 (A): HA 2.378 2.378 4.380 -2.002 RESID 407 (A): CA 51.505 51.505 54.553 -3.048 RESID 407 (A): CB 15.504 15.504 18.533 -3.029 RESID 407 (A): H 6.959 6.959 7.473 -0.514 RESID 408 (V): N 114.077 114.077 114.519 -0.442 RESID 408 (V): HA 3.093 3.093 4.081 -0.988 RESID 408 (V): CA 62.520 62.520 64.655 -2.135 RESID 408 (V): CB 28.750 28.750 31.536 -2.786 RESID 408 (V): H 7.469 7.469 7.489 -0.021 RESID 409 (S): N 114.801 114.801 115.742 -0.941 RESID 409 (S): HA 4.015 4.015 4.452 -0.437 RESID 409 (S): CA 57.888 57.888 59.732 -1.844 RESID 409 (S): CB 60.140 60.140 64.072 -3.932 RESID 409 (S): H 7.740 7.740 7.935 -0.195 RESID 410 (A): N 124.466 124.466 123.955 0.511 RESID 410 (A): HA 4.075 4.075 4.346 -0.271 RESID 410 (A): CA 51.996 51.996 52.638 -0.642 RESID 410 (A): CB 16.000 16.000 19.135 -3.135 RESID 410 (A): H 7.468 7.468 7.610 -0.142 RESID 411 (A): N 114.674 114.674 119.218 -4.544 RESID 411 (A): HA 3.936 3.936 4.043 -0.107 RESID 411 (A): CA 54.552 54.552 54.168 0.384 RESID 411 (A): CB 15.857 15.857 18.149 -2.292 RESID 411 (A): H 7.193 7.193 7.997 -0.804 RESID 412 (F): N 119.450 119.450 116.352 3.098 RESID 412 (F): HA 5.405 5.405 5.572 -0.167 RESID 412 (F): CA 53.754 53.754 56.635 -2.881 RESID 412 (F): CB 40.405 40.405 43.474 -3.069 RESID 412 (F): H 9.011 9.011 7.783 1.228 RESID 413 (V): N 117.908 117.908 117.680 0.228 RESID 413 (V): CB 33.273 33.273 36.184 -2.911 RESID 413 (V): H 8.389 8.389 8.677 -0.288 RESID 414 (E): N 128.444 128.444 121.355 7.089 RESID 414 (E): HA 5.231 5.231 4.845 0.386 RESID 414 (E): CA 52.975 52.975 55.240 -2.265 RESID 414 (E): CB 28.698 28.698 32.775 -4.077 RESID 414 (E): H 9.022 9.022 8.281 0.741 RESID 415 (I): N 129.990 129.990 123.706 6.284 RESID 415 (I): CB 36.922 36.922 40.361 -3.439 RESID 415 (I): H 9.098 9.098 9.108 -0.010 RESID 416 (K): N 128.953 128.953 126.611 2.342 RESID 416 (K): HA 4.925 4.925 4.554 0.371 RESID 416 (K): CA 52.800 52.800 54.637 -1.837 RESID 416 (K): CB 31.000 31.000 33.158 -2.158 RESID 416 (K): H 9.154 9.154 8.748 0.406 RESID 417 (T): N 114.926 114.926 116.165 -1.239 RESID 417 (T): HA 4.864 4.864 4.199 0.665 RESID 417 (T): CA 55.919 55.919 63.035 -7.116 RESID 417 (T): CB 69.375 69.375 69.205 0.170 RESID 417 (T): H 8.095 8.095 7.665 0.430 RESID 418 (T): N 112.719 112.719 115.633 -2.914 RESID 418 (T): HA 3.835 3.835 4.088 -0.253 RESID 418 (T): CA 61.900 61.900 63.878 -1.978 RESID 418 (T): CB 65.720 65.720 68.826 -3.106 RESID 418 (T): H 8.451 8.451 8.528 -0.077 RESID 419 (K): N 117.185 117.185 115.675 1.510 RESID 419 (K): HA 4.314 4.314 4.455 -0.141 RESID 419 (K): CA 53.000 53.000 55.756 -2.756 RESID 419 (K): CB 31.400 31.400 33.046 -1.646 RESID 419 (K): H 7.401 7.401 7.661 -0.260 RESID 420 (F): N 114.770 114.770 120.412 -5.642 RESID 420 (F): HA 4.816 4.816 4.688 0.128 RESID 420 (F): CA 54.297 54.297 58.790 -4.493 RESID 420 (F): CB 37.500 37.500 42.480 -4.980 RESID 420 (F): H 6.878 6.878 7.668 -0.790 RESID 421 (T): N 116.972 116.972 115.131 1.841 RESID 421 (T): HA 5.462 5.462 5.095 0.367 RESID 421 (T): CA 57.964 57.964 60.536 -2.572 RESID 421 (T): CB 68.120 68.120 69.873 -1.753 RESID 421 (T): H 8.395 8.395 7.580 0.815 RESID 422 (K): N 127.047 127.047 125.564 1.483 RESID 422 (K): CB 34.363 34.363 35.868 -1.505 RESID 422 (K): H 9.248 9.248 8.075 1.173 RESID 423 (K): N 128.818 128.818 119.067 9.751 RESID 423 (K): HA 5.198 5.198 5.496 -0.298 RESID 423 (K): CA 52.759 52.759 54.843 -2.084 RESID 423 (K): CB 30.178 30.178 36.562 -6.384 RESID 423 (K): H 8.696 8.696 8.485 0.211 RESID 424 (V): N 121.380 121.380 113.798 7.582 RESID 424 (V): HA 5.047 5.047 4.599 0.448 RESID 424 (V): CA 56.500 56.500 59.928 -3.428 RESID 424 (V): CB 29.705 29.705 35.587 -5.882 RESID 424 (V): H 8.953 8.953 8.071 0.882 RESID 425 (Q): N 123.533 123.533 120.597 2.936 RESID 425 (Q): HA 4.790 4.790 4.614 0.176 RESID 425 (Q): CA 51.805 51.805 53.527 -1.722 RESID 425 (Q): CB 28.900 28.900 32.800 -3.900 RESID 425 (Q): H 7.855 7.855 7.956 -0.101 RESID 426 (I): N 125.572 125.572 126.172 -0.600 RESID 426 (I): CB 36.957 36.957 40.306 -3.349 RESID 426 (I): H 8.423 8.423 8.189 0.234 RESID 427 (D): N 127.304 127.304 124.934 2.370 RESID 427 (D): HA 5.323 5.323 5.166 0.157 RESID 427 (D): CA 48.890 48.890 52.062 -3.172 RESID 427 (D): CB 41.791 41.791 44.337 -2.546 RESID 427 (D): H 8.972 8.972 8.538 0.434 N HA C CA CB H RESID 220 (W): 2.489 ----- ----- ----- 0.902 0.972 RESID 221 (S): 6.600 1.292 ----- -6.598 -1.606 -0.131 RESID 222 (G): -0.853 ----- ----- -2.525 ----- -2.188 RESID 223 (Q): 2.490 0.475 ----- -5.122 -0.866 0.668 RESID 224 (L): 3.494 -0.174 ----- -5.294 -2.983 0.110 RESID 225 (P): ----- -0.292 ----- -2.402 0.495 ----- RESID 226 (P): ----- -0.289 ----- -3.342 -3.900 ----- RESID 227 (R): 4.120 0.165 ----- -3.697 -2.831 -0.188 RESID 228 (N): 5.157 ----- ----- ----- -2.233 -0.061 RESID 229 (Y): 2.167 ----- ----- ----- -0.590 0.297 RESID 230 (K): 6.718 ----- ----- ----- ----- -0.401 RESID 231 (N): ----- ----- ----- ----- -2.735 ----- RESID 232 (P): ----- -0.476 ----- -2.199 ----- ----- RESID 233 (I): 3.778 0.071 ----- -3.460 -2.682 -0.795 RESID 234 (Y): 6.448 -0.378 ----- -1.579 -2.545 0.872 RESID 235 (S): -6.589 ----- ----- ----- ----- -0.108 RESID 236 (C): 3.679 -0.479 ----- 1.523 -3.442 1.200 RESID 237 (K): 3.417 0.135 ----- -5.621 ----- 0.381 RESID 238 (V): 2.611 0.669 ----- ----- -1.628 1.136 RESID 239 (F): -1.506 ----- ----- ----- ----- -0.750 RESID 240 (L): -1.885 -0.103 ----- -4.227 -3.538 0.314 RESID 241 (G): -2.682 ----- ----- -3.969 ----- 0.715 RESID 242 (G): 6.384 ----- ----- -2.399 ----- -0.412 RESID 243 (V): -4.401 -0.111 ----- -2.329 -3.045 -0.006 RESID 244 (P): ----- -0.682 ----- -3.063 ----- ----- RESID 245 (W): 3.573 -0.697 ----- 0.532 -6.061 1.323 RESID 246 (D): -0.088 -0.703 ----- -4.504 -8.057 -0.339 RESID 247 (I): 7.707 -0.313 ----- -4.830 -3.281 -1.096 RESID 248 (T): -2.591 ----- ----- ----- ----- -0.493 RESID 249 (E): -3.591 -0.259 ----- 0.019 -1.473 0.191 RESID 250 (A): -1.556 -0.114 ----- -2.045 -2.980 0.152 RESID 251 (G): 0.568 ----- ----- -2.497 ----- -0.010 RESID 252 (L): 2.967 -0.042 ----- -1.282 -2.077 0.809 RESID 253 (V): 2.297 0.078 ----- -1.925 -3.009 1.240 RESID 254 (N): 0.679 -0.413 ----- -1.711 -2.883 0.006 RESID 255 (T): 1.632 -0.528 ----- -0.791 -3.449 0.113 RESID 256 (F): -2.372 ----- ----- ----- -1.992 0.357 RESID 257 (R): -0.163 0.148 ----- ----- -4.500 0.714 RESID 258 (V): -3.599 -0.266 ----- -3.755 -2.432 -1.744 RESID 259 (F): 3.064 -0.557 ----- ----- -4.449 -0.193 RESID 260 (G): 1.772 ----- ----- -4.229 ----- 0.258 RESID 261 (S): -3.051 -0.383 ----- -0.506 -4.139 0.214 RESID 262 (L): 1.653 ----- ----- ----- -5.332 -0.163 RESID 263 (S): -1.285 -0.484 ----- -3.470 -3.518 -0.272 RESID 264 (V): 0.743 0.203 ----- ----- -4.227 0.059 RESID 265 (E): -1.011 -0.431 ----- -3.198 -2.736 0.307 RESID 268 (G): 5.975 ----- ----- ----- ----- 0.878 RESID 269 (K): 4.902 -0.108 ----- -1.649 ----- -0.298 RESID 270 (D): -2.098 -0.140 ----- -2.900 -3.408 -0.058 RESID 271 (G): 1.485 ----- ----- -2.305 ----- -0.460 RESID 272 (K): 6.045 0.135 ----- -3.166 -2.343 0.185 RESID 273 (H): 2.561 0.244 ----- -3.227 -4.201 0.609 RESID 274 (P): ----- ----- ----- ----- -3.021 ----- RESID 275 (R): 0.797 0.213 ----- ----- -2.143 0.219 RESID 276 (C): 5.484 ----- ----- ----- -4.239 -0.461 RESID 277 (P): ----- -0.789 ----- -1.769 ----- ----- RESID 279 (K): -0.834 ----- ----- ----- -3.050 0.572 RESID 280 (G): -1.543 ----- ----- ----- ----- -1.096 RESID 281 (Y): 1.599 0.200 ----- -3.655 -1.791 -0.061 RESID 282 (V): -3.170 ----- ----- ----- -3.768 -0.522 RESID 283 (Y): -0.242 ----- ----- ----- -2.857 1.256 RESID 284 (L): -1.161 ----- ----- ----- -5.738 0.431 RESID 285 (V): 3.472 -0.524 ----- -3.044 -4.981 0.509 RESID 286 (F): 5.159 ----- ----- ----- -2.764 0.208 RESID 287 (E): -0.589 -0.400 ----- 0.018 -1.897 -1.028 RESID 288 (L): 0.202 0.980 ----- ----- 1.516 0.279 RESID 289 (E): 9.372 -0.279 ----- -1.883 -3.602 0.139 RESID 290 (K): 0.588 -0.418 ----- -2.633 -3.661 0.382 RESID 291 (S): 0.512 -0.421 ----- -2.245 -2.778 -0.683 RESID 292 (V): -0.356 -1.016 ----- -3.044 -3.168 -0.388 RESID 293 (R): -0.011 -0.460 ----- -1.747 -2.880 -0.731 RESID 294 (S): 0.499 -0.106 ----- -2.060 -3.098 0.194 RESID 295 (L): 4.044 -1.192 ----- -2.912 -4.275 0.300 RESID 296 (L): 4.656 -0.476 ----- -1.626 -4.404 0.839 RESID 297 (Q): 1.346 -0.183 ----- -1.666 -3.947 -0.033 RESID 298 (A): -0.820 0.289 ----- -4.402 -1.885 -0.273 RESID 299 (C): 1.074 -0.085 ----- ----- ----- -0.383 RESID 300 (S): 4.477 ----- ----- ----- -3.202 1.184 RESID 301 (H): -0.615 -0.290 ----- -2.617 -4.536 -0.291 RESID 302 (D): 2.389 -0.111 ----- -3.806 -6.381 0.852 RESID 303 (P): ----- -0.388 ----- -2.970 -3.060 ----- RESID 304 (L): 2.349 0.299 ----- -4.811 -1.843 0.359 RESID 305 (S): 7.299 ----- ----- ----- -1.572 -0.817 RESID 306 (P): ----- -0.070 ----- -2.472 -3.330 ----- RESID 307 (D): 0.136 -0.368 ----- -2.564 -5.193 -0.218 RESID 308 (G): 1.479 ----- ----- -2.598 ----- 0.324 RESID 309 (L): 1.215 -0.398 ----- -1.520 -5.172 0.190 RESID 310 (S): -2.378 -0.218 ----- -3.473 -3.245 -0.616 RESID 311 (E): 3.003 ----- ----- ----- -3.847 0.224 RESID 312 (Y): 2.597 0.309 ----- -1.698 -2.050 0.719 RESID 313 (Y): -0.549 -0.534 ----- -2.142 ----- 0.098 RESID 314 (F): 5.823 0.570 ----- -1.196 ----- 0.696 RESID 315 (K): 3.194 0.529 ----- -1.546 -4.420 -0.532 RESID 316 (M): 4.749 ----- ----- ----- -0.548 0.402 RESID 317 (S): 1.164 0.010 ----- -3.012 -0.609 0.054 RESID 318 (S): 2.380 ----- ----- ----- ----- 0.403 RESID 320 (R): -2.055 -0.228 ----- -4.302 -5.185 0.646 RESID 321 (M): 2.058 ----- ----- ----- -2.912 -0.258 RESID 322 (R): 7.436 ----- ----- ----- ----- -0.274 RESID 323 (C): 2.984 -0.822 ----- -1.283 -7.177 0.651 RESID 324 (K): 8.539 -0.303 ----- -3.220 -2.272 0.704 RESID 325 (E): 7.304 ----- ----- ----- -2.547 -0.023 RESID 326 (V): 4.848 0.181 ----- ----- -5.649 0.688 RESID 327 (Q): 4.321 ----- ----- ----- -4.250 0.729 RESID 328 (V): 8.930 ----- ----- ----- -7.239 0.056 RESID 329 (I): 7.750 0.244 ----- ----- -3.959 0.984 RESID 330 (P): ----- 0.446 ----- -2.738 ----- ----- RESID 331 (W): -1.542 ----- ----- ----- -0.247 2.024 RESID 332 (V): 2.439 0.503 ----- -3.042 -3.931 -1.208 RESID 333 (L): -2.949 -0.142 ----- -2.398 -4.539 -0.438 RESID 334 (A): 3.359 -0.096 ----- -1.595 -2.651 -0.231 RESID 335 (D): 1.904 0.336 ----- -2.222 ----- 0.117 RESID 336 (S): 1.933 ----- ----- ----- -3.828 0.382 RESID 337 (N): -2.725 0.218 ----- -3.099 -1.667 -0.019 RESID 338 (F): -1.187 ----- ----- ----- -3.567 -0.077 RESID 339 (V): 0.172 -0.017 ----- -3.284 -2.928 -0.010 RESID 340 (R): -0.290 -0.675 ----- -0.284 -2.165 -0.556 RESID 341 (S): -1.420 -0.189 ----- -3.386 -3.376 -0.162 RESID 342 (P): ----- -0.476 ----- -2.499 -2.932 ----- RESID 343 (S): -0.331 -0.535 ----- -1.188 -7.089 0.350 RESID 344 (Q): ----- -0.938 ----- -1.462 ----- ----- RESID 345 (R): -0.345 -0.307 ----- -3.005 -3.363 -0.486 RESID 346 (L): 7.191 0.099 ----- -5.203 -3.801 0.452 RESID 347 (D): 5.608 -1.064 ----- -3.423 -3.639 -0.754 RESID 348 (P): ----- -0.486 ----- -1.188 ----- ----- RESID 349 (S): -0.018 -0.428 ----- -0.232 ----- 0.435 RESID 350 (R): 0.293 -0.598 ----- -5.476 -1.041 -1.466 RESID 351 (T): 3.724 -0.232 ----- -1.944 -3.836 -1.185 RESID 352 (V): -1.589 0.556 ----- -4.367 -3.766 1.647 RESID 353 (F): 0.484 -0.128 ----- -3.427 -2.924 1.212 RESID 354 (V): 3.248 ----- ----- ----- -4.837 0.399 RESID 355 (G): 0.756 ----- ----- -4.531 ----- 0.323 RESID 356 (A): -1.209 -0.222 ----- -3.739 -3.578 -0.257 RESID 357 (L): -3.471 -0.785 ----- -1.806 -3.497 0.190 RESID 359 (G): 7.500 ----- ----- -1.512 ----- -0.629 RESID 360 (M): 5.620 ----- ----- ----- -4.840 2.722 RESID 361 (L): -4.129 ----- ----- ----- -2.926 -0.474 RESID 362 (N): -4.769 ----- ----- ----- -4.652 -0.879 RESID 363 (A): -0.484 ----- ----- ----- -4.166 -0.451 RESID 364 (E): 0.078 -1.036 ----- -2.619 -3.496 -0.238 RESID 365 (A): -0.656 -0.601 ----- -2.167 -2.058 0.221 RESID 366 (L): -0.684 -0.407 ----- -2.315 -2.417 0.195 RESID 367 (A): -4.224 -0.062 ----- -2.734 -1.574 0.020 RESID 368 (A): 0.745 -0.233 ----- -2.630 -3.622 0.458 RESID 369 (I): 1.391 -0.570 ----- -3.268 -2.619 0.577 RESID 370 (L): -0.526 0.185 ----- 0.311 ----- -0.037 RESID 371 (N): 7.546 -0.399 ----- 1.683 ----- 0.922 RESID 372 (D): 3.483 -0.373 ----- -0.581 -4.778 0.826 RESID 373 (L): -4.054 -0.259 ----- -2.406 -3.836 0.022 RESID 374 (F): 2.296 -0.532 ----- -1.952 ----- 1.209 RESID 375 (G): 1.438 ----- ----- -4.191 ----- 0.298 RESID 376 (G): -8.009 ----- ----- -1.201 ----- -0.361 RESID 377 (V): 3.047 -1.500 ----- 1.166 -4.628 0.523 RESID 378 (V): 2.053 -0.167 ----- -3.340 -4.778 0.100 RESID 379 (Y): 4.127 0.794 ----- -3.739 -1.638 -0.532 RESID 380 (A): 3.188 -0.083 ----- -2.908 -0.992 -0.129 RESID 381 (G): -1.494 ----- ----- -3.485 ----- 0.384 RESID 382 (I): ----- -0.216 ----- -4.197 -5.112 ----- RESID 383 (D): 2.607 -0.774 ----- 1.113 -4.934 0.089 RESID 384 (T): 0.391 0.202 ----- -4.431 -1.060 0.415 RESID 385 (D): 0.001 ----- ----- ----- -2.819 -0.159 RESID 386 (K): ----- ----- ----- ----- -1.395 ----- RESID 387 (H): 6.781 -0.604 ----- -2.083 ----- 0.233 RESID 388 (K): 0.142 ----- ----- ----- -5.805 0.529 RESID 389 (Y): 8.550 ----- ----- ----- 4.526 0.182 RESID 390 (P): ----- ----- ----- ----- -2.405 ----- RESID 391 (I): -4.754 0.321 ----- -2.194 ----- -1.588 RESID 392 (G): 6.911 ----- ----- -2.112 ----- -0.563 RESID 393 (S): -3.715 -0.033 ----- -2.724 -0.029 -0.766 RESID 394 (G): -0.616 ----- ----- -1.648 ----- 0.987 RESID 395 (R): 3.848 0.255 ----- -3.604 -4.274 0.918 RESID 396 (V): 1.100 1.104 ----- -1.500 -3.438 0.202 RESID 397 (T): -3.160 ----- ----- ----- -1.099 -0.127 RESID 398 (F): -0.108 0.601 ----- -1.552 0.676 0.426 RESID 399 (N): -1.614 ----- ----- ----- -5.489 0.900 RESID 400 (N): -4.883 -0.138 ----- -2.921 ----- -0.514 RESID 401 (Q): 3.327 ----- ----- ----- ----- 0.259 RESID 402 (R): 2.327 -0.164 ----- -1.366 -2.341 -0.480 RESID 403 (S): 4.057 0.644 ----- -0.093 ----- 1.011 RESID 404 (Y): -3.334 -1.365 ----- -4.207 ----- -1.703 RESID 405 (L): 1.685 -0.857 ----- -2.904 -2.316 0.706 RESID 406 (K): 1.075 -0.616 ----- -0.980 -2.369 0.482 RESID 407 (A): 2.663 -2.002 ----- -3.048 -3.029 -0.514 RESID 408 (V): -0.442 -0.988 ----- -2.135 -2.786 -0.021 RESID 409 (S): -0.941 -0.437 ----- -1.844 -3.932 -0.195 RESID 410 (A): 0.511 -0.271 ----- -0.642 -3.135 -0.142 RESID 411 (A): -4.544 -0.107 ----- 0.384 -2.292 -0.804 RESID 412 (F): 3.098 -0.167 ----- -2.881 -3.069 1.228 RESID 413 (V): 0.228 ----- ----- ----- -2.911 -0.288 RESID 414 (E): 7.089 0.386 ----- -2.265 -4.077 0.741 RESID 415 (I): 6.284 ----- ----- ----- -3.439 -0.010 RESID 416 (K): 2.342 0.371 ----- -1.837 -2.158 0.406 RESID 417 (T): -1.239 0.665 ----- -7.116 0.170 0.430 RESID 418 (T): -2.914 -0.253 ----- -1.978 -3.106 -0.077 RESID 419 (K): 1.510 -0.141 ----- -2.756 -1.646 -0.260 RESID 420 (F): -5.642 0.128 ----- -4.493 -4.980 -0.790 RESID 421 (T): 1.841 0.367 ----- -2.572 -1.753 0.815 RESID 422 (K): 1.483 ----- ----- ----- -1.505 1.173 RESID 423 (K): 9.751 -0.298 ----- -2.084 -6.384 0.211 RESID 424 (V): 7.582 0.448 ----- -3.428 -5.882 0.882 RESID 425 (Q): 2.936 0.176 ----- -1.722 -3.900 -0.101 RESID 426 (I): -0.600 ----- ----- ----- -3.349 0.234 RESID 427 (D): 2.370 0.157 ----- -3.172 -2.546 0.434 DATA CS_STAT_INFO N RMS: 3.725 ppm Count: 188 Average Difference: -1.454 +/- 3.439 ppm DATA CS_STAT_INFO HA RMS: 0.551 ppm Count: 169 Average Difference: 0.190 +/- 0.518 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.942 ppm Count: 146 Average Difference: 2.539 +/- 1.492 ppm DATA CS_STAT_INFO CB RMS: 3.564 ppm Count: 160 Average Difference: 3.126 +/- 1.717 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 188 Average Difference: -0.109 +/- 0.678 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 115.476 3.388 RESID 219 (T): HA 5.281 5.281 4.280 1.001 RESID 219 (T): CA 58.257 58.257 63.260 -5.003 RESID 219 (T): CB 68.621 68.621 67.684 0.937 RESID 219 (T): H 8.401 8.401 8.031 0.370 RESID 220 (W): N 127.537 127.537 119.528 8.009 RESID 220 (W): CB 30.305 30.305 28.575 1.730 RESID 220 (W): H 9.110 9.110 8.125 0.985 RESID 221 (S): N 122.817 122.817 112.645 10.172 RESID 221 (S): HA 4.918 4.918 4.181 0.737 RESID 221 (S): CA 52.565 52.565 58.870 -6.305 RESID 221 (S): CB 61.639 61.639 62.350 -0.711 RESID 221 (S): H 7.608 7.608 8.325 -0.717 RESID 222 (G): N 110.307 110.307 105.903 4.404 RESID 222 (G): CA 42.022 42.022 44.843 -2.821 RESID 222 (G): H 5.867 5.867 8.047 -2.180 RESID 223 (Q): N 120.227 120.227 120.857 -0.630 RESID 223 (Q): HA 4.436 4.436 3.920 0.516 RESID 223 (Q): CA 51.100 51.100 55.538 -4.438 RESID 223 (Q): CB 27.570 27.570 28.767 -1.197 RESID 223 (Q): H 8.123 8.123 7.242 0.881 RESID 224 (L): N 125.745 125.745 119.204 6.541 RESID 224 (L): HA 4.467 4.467 3.924 0.543 RESID 224 (L): CA 50.060 50.060 54.139 -4.079 RESID 224 (L): CB 36.893 36.893 40.491 -3.598 RESID 224 (L): H 8.683 8.683 7.538 1.145 RESID 225 (P): HA 4.277 4.277 4.690 -0.413 RESID 225 (P): CA 59.348 59.348 61.164 -1.817 RESID 225 (P): CB 31.332 31.332 31.563 -0.231 RESID 226 (P): HA 4.212 4.212 4.357 -0.145 RESID 226 (P): CA 59.552 59.552 63.529 -3.977 RESID 226 (P): CB 28.575 28.575 32.419 -3.844 RESID 227 (R): N 122.257 122.257 118.609 3.648 RESID 227 (R): HA 4.026 4.026 4.190 -0.164 RESID 227 (R): CA 51.800 51.800 55.103 -3.303 RESID 227 (R): CB 27.425 27.425 32.906 -5.481 RESID 227 (R): H 8.242 8.242 8.130 0.112 RESID 228 (N): N 122.350 122.350 114.643 7.707 RESID 228 (N): CB 36.230 36.230 37.361 -1.131 RESID 228 (N): H 8.118 8.118 8.223 -0.105 RESID 229 (Y): N 121.595 121.595 117.190 4.405 RESID 229 (Y): CB 36.457 36.457 38.660 -2.203 RESID 229 (Y): H 7.980 7.980 6.877 1.103 RESID 230 (K): N 124.331 124.331 118.277 6.054 RESID 230 (K): H 8.493 8.493 8.548 -0.055 RESID 231 (N): CB 35.391 35.391 38.445 -3.054 RESID 232 (P): HA 3.959 3.959 4.535 -0.576 RESID 232 (P): CA 60.032 60.032 63.179 -3.147 RESID 233 (I): N 121.736 121.736 119.209 2.527 RESID 233 (I): HA 3.975 3.975 4.096 -0.121 RESID 233 (I): CA 56.870 56.870 59.229 -2.359 RESID 233 (I): CB 36.395 36.395 42.331 -5.936 RESID 233 (I): H 7.109 7.109 7.978 -0.869 RESID 234 (Y): N 127.901 127.901 123.919 3.982 RESID 234 (Y): HA 5.062 5.062 5.560 -0.498 RESID 234 (Y): CA 55.705 55.705 56.063 -0.358 RESID 234 (Y): CB 37.805 37.805 38.664 -0.859 RESID 234 (Y): H 9.341 9.341 8.175 1.166 RESID 235 (S): N 111.601 111.601 116.797 -5.196 RESID 235 (S): H 8.721 8.721 8.527 0.194 RESID 236 (C): N 124.914 124.914 118.521 6.393 RESID 236 (C): HA 4.154 4.154 4.819 -0.665 RESID 236 (C): CA 59.700 59.700 57.083 2.617 RESID 236 (C): CB 24.610 24.610 29.003 -4.393 RESID 236 (C): H 8.971 8.971 7.414 1.557 RESID 237 (K): N 122.800 122.800 120.900 1.900 RESID 237 (K): HA 4.304 4.304 4.268 0.036 RESID 237 (K): CA 51.609 51.609 57.572 -5.963 RESID 237 (K): H 8.362 8.362 8.526 -0.164 RESID 238 (V): N 121.559 121.559 115.987 5.572 RESID 238 (V): HA 5.234 5.234 4.391 0.843 RESID 238 (V): CB 33.107 33.107 32.836 0.271 RESID 238 (V): H 8.880 8.880 8.003 0.877 RESID 239 (F): N 127.003 127.003 127.788 -0.785 RESID 239 (F): H 7.406 7.406 8.867 -1.461 RESID 240 (L): N 128.555 128.555 128.926 -0.371 RESID 240 (L): HA 5.143 5.143 4.966 0.177 RESID 240 (L): CA 49.556 49.556 53.261 -3.705 RESID 240 (L): CB 41.336 41.336 46.105 -4.769 RESID 240 (L): H 8.131 8.131 7.481 0.650 RESID 241 (G): N 108.779 108.779 108.936 -0.157 RESID 241 (G): CA 41.260 41.260 44.818 -3.558 RESID 241 (G): H 9.078 9.078 7.790 1.288 RESID 242 (G): N 112.950 112.950 109.143 3.807 RESID 242 (G): CA 43.174 43.174 45.931 -2.757 RESID 242 (G): H 8.119 8.119 7.749 0.370 RESID 243 (V): N 114.959 114.959 117.118 -2.159 RESID 243 (V): HA 3.950 3.950 4.333 -0.383 RESID 243 (V): CA 56.800 56.800 58.684 -1.885 RESID 243 (V): CB 28.034 28.034 31.702 -3.668 RESID 243 (V): H 7.480 7.480 6.971 0.509 RESID 244 (P): HA 3.801 3.801 4.431 -0.630 RESID 244 (P): CA 60.448 60.448 63.769 -3.321 RESID 245 (W): N 122.449 122.449 117.225 5.224 RESID 245 (W): HA 4.232 4.232 4.886 -0.654 RESID 245 (W): CA 55.336 55.336 53.917 1.419 RESID 245 (W): CB 25.386 25.386 29.792 -4.406 RESID 245 (W): H 7.847 7.847 6.884 0.963 RESID 246 (D): N 116.494 116.494 121.371 -4.877 RESID 246 (D): HA 4.313 4.313 4.483 -0.170 RESID 246 (D): CA 49.500 49.500 54.214 -4.714 RESID 246 (D): CB 35.471 35.471 40.838 -5.367 RESID 246 (D): H 7.953 7.953 7.021 0.932 RESID 247 (I): N 122.767 122.767 116.759 6.008 RESID 247 (I): HA 4.058 4.058 4.265 -0.207 RESID 247 (I): CA 56.600 56.600 62.353 -5.753 RESID 247 (I): CB 36.332 36.332 37.324 -0.992 RESID 247 (I): H 7.077 7.077 8.441 -1.364 RESID 248 (T): N 112.724 112.724 111.673 1.051 RESID 248 (T): H 7.198 7.198 7.475 -0.277 RESID 249 (E): N 122.618 122.618 121.403 1.215 RESID 249 (E): HA 3.882 3.882 4.171 -0.289 RESID 249 (E): CA 58.000 58.000 57.987 0.013 RESID 249 (E): CB 27.030 27.030 29.195 -2.164 RESID 249 (E): H 9.308 9.308 8.690 0.618 RESID 250 (A): N 120.000 120.000 120.873 -0.873 RESID 250 (A): HA 4.008 4.008 4.311 -0.303 RESID 250 (A): CA 52.000 52.000 53.736 -1.736 RESID 250 (A): CB 15.057 15.057 18.519 -3.462 RESID 250 (A): H 8.484 8.484 8.128 0.356 RESID 251 (G): N 107.042 107.042 108.378 -1.336 RESID 251 (G): CA 44.257 44.257 46.782 -2.525 RESID 251 (G): H 7.841 7.841 7.653 0.188 RESID 252 (L): N 124.962 124.962 119.562 5.400 RESID 252 (L): HA 3.997 3.997 3.959 0.038 RESID 252 (L): CA 55.660 55.660 56.723 -1.063 RESID 252 (L): CB 39.869 39.869 41.215 -1.346 RESID 252 (L): H 8.097 8.097 7.685 0.412 RESID 253 (V): N 121.233 121.233 119.838 1.395 RESID 253 (V): HA 3.403 3.403 3.572 -0.169 RESID 253 (V): CA 64.418 64.418 66.727 -2.309 RESID 253 (V): CB 28.637 28.637 31.540 -2.903 RESID 253 (V): H 8.739 8.739 7.610 1.129 RESID 254 (N): N 116.255 116.255 117.125 -0.870 RESID 254 (N): HA 4.215 4.215 4.576 -0.361 RESID 254 (N): CA 53.200 53.200 55.431 -2.231 RESID 254 (N): CB 35.334 35.334 38.056 -2.722 RESID 254 (N): H 8.414 8.414 7.687 0.727 RESID 255 (T): N 115.375 115.375 110.818 4.557 RESID 255 (T): HA 3.776 3.776 4.216 -0.440 RESID 255 (T): CA 63.571 63.571 63.821 -0.250 RESID 255 (T): CB 66.152 66.152 69.397 -3.245 RESID 255 (T): H 7.546 7.546 7.469 0.077 RESID 256 (F): N 115.027 115.027 117.598 -2.571 RESID 256 (F): CB 37.505 37.505 39.013 -1.508 RESID 256 (F): H 7.652 7.652 6.997 0.655 RESID 257 (R): N 121.388 121.388 122.518 -1.130 RESID 257 (R): HA 4.641 4.641 4.417 0.224 RESID 257 (R): CB 25.500 25.500 29.680 -4.180 RESID 257 (R): H 8.636 8.636 7.968 0.668 RESID 258 (V): N 116.444 116.444 119.329 -2.885 RESID 258 (V): HA 3.741 3.741 3.888 -0.147 RESID 258 (V): CA 60.412 60.412 64.788 -4.376 RESID 258 (V): CB 27.681 27.681 31.035 -3.354 RESID 258 (V): H 6.779 6.779 7.911 -1.132 RESID 259 (F): N 119.712 119.712 119.921 -0.209 RESID 259 (F): HA 4.460 4.460 4.572 -0.112 RESID 259 (F): CB 35.648 35.648 39.382 -3.734 RESID 259 (F): H 7.583 7.583 7.842 -0.259 RESID 260 (G): N 110.209 110.209 108.554 1.655 RESID 260 (G): CA 41.405 41.405 46.318 -4.913 RESID 260 (G): H 7.589 7.589 8.116 -0.527 RESID 261 (S): N 113.085 113.085 115.432 -2.347 RESID 261 (S): HA 4.257 4.257 4.721 -0.464 RESID 261 (S): CA 57.130 57.130 57.262 -0.132 RESID 261 (S): CB 60.391 60.391 63.392 -3.001 RESID 261 (S): H 8.002 8.002 8.366 -0.364 RESID 262 (L): N 124.036 124.036 121.312 2.724 RESID 262 (L): CB 41.152 41.152 42.157 -1.005 RESID 262 (L): H 8.232 8.232 7.883 0.349 RESID 263 (S): N 114.139 114.139 118.933 -4.794 RESID 263 (S): HA 4.404 4.404 4.655 -0.251 RESID 263 (S): CA 54.057 54.057 57.350 -3.293 RESID 263 (S): CB 62.986 62.986 63.900 -0.914 RESID 263 (S): H 8.018 8.018 8.651 -0.633 RESID 264 (V): N 120.516 120.516 125.350 -4.834 RESID 264 (V): HA 4.607 4.607 4.339 0.268 RESID 264 (V): CB 31.290 31.290 32.876 -1.586 RESID 264 (V): H 8.483 8.483 8.364 0.119 RESID 265 (E): N 124.416 124.416 128.019 -3.603 RESID 265 (E): HA 4.359 4.359 4.573 -0.214 RESID 265 (E): CA 51.600 51.600 55.630 -4.030 RESID 265 (E): CB 31.000 31.000 34.042 -3.042 RESID 265 (E): H 8.766 8.766 8.934 -0.168 RESID 268 (G): N 111.903 111.903 109.964 1.939 RESID 268 (G): H 8.817 8.817 7.844 0.973 RESID 269 (K): N 125.582 125.582 121.651 3.931 RESID 269 (K): HA 3.926 3.926 4.622 -0.696 RESID 269 (K): CA 55.757 55.757 55.607 0.150 RESID 269 (K): H 7.822 7.822 8.673 -0.851 RESID 270 (D): N 116.649 116.649 123.837 -7.188 RESID 270 (D): HA 4.444 4.444 5.186 -0.743 RESID 270 (D): CA 50.535 50.535 54.087 -3.552 RESID 270 (D): CB 37.500 37.500 41.359 -3.859 RESID 270 (D): H 8.057 8.057 8.794 -0.737 RESID 271 (G): N 109.457 109.457 107.547 1.910 RESID 271 (G): CA 43.301 43.301 46.110 -2.809 RESID 271 (G): H 7.676 7.676 8.614 -0.938 RESID 272 (K): N 125.251 125.251 117.224 8.027 RESID 272 (K): HA 3.957 3.957 4.346 -0.389 RESID 272 (K): CA 54.500 54.500 56.423 -1.923 RESID 272 (K): CB 30.225 30.225 33.800 -3.575 RESID 272 (K): H 8.541 8.541 8.124 0.417 RESID 273 (H): N 117.100 117.100 118.114 -1.014 RESID 273 (H): HA 5.104 5.104 4.945 0.159 RESID 273 (H): CA 50.422 50.422 54.102 -3.680 RESID 273 (H): CB 27.157 27.157 32.054 -4.897 RESID 273 (H): H 8.300 8.300 7.630 0.670 RESID 274 (P): CB 29.097 29.097 32.374 -3.277 RESID 275 (R): N 119.291 119.291 116.683 2.608 RESID 275 (R): HA 4.483 4.483 4.383 0.100 RESID 275 (R): CB 28.772 28.772 28.765 0.007 RESID 275 (R): H 8.462 8.462 8.485 -0.023 RESID 276 (C): N 118.200 118.200 121.111 -2.911 RESID 276 (C): CB 26.419 26.419 27.099 -0.680 RESID 276 (C): H 7.761 7.761 8.053 -0.292 RESID 277 (P): HA 4.109 4.109 4.727 -0.618 RESID 277 (P): CA 60.725 60.725 61.066 -0.341 RESID 279 (K): N 118.721 118.721 117.384 1.337 RESID 279 (K): CB 30.831 30.831 31.081 -0.249 RESID 279 (K): H 7.631 7.631 8.004 -0.373 RESID 280 (G): N 107.027 107.027 107.647 -0.620 RESID 280 (G): H 7.666 7.666 8.241 -0.575 RESID 281 (Y): N 116.436 116.436 118.125 -1.689 RESID 281 (Y): HA 5.322 5.322 4.853 0.469 RESID 281 (Y): CA 52.118 52.118 58.371 -6.253 RESID 281 (Y): CB 38.957 38.957 40.933 -1.976 RESID 281 (Y): H 6.933 6.933 7.534 -0.601 RESID 282 (V): N 113.158 113.158 121.261 -8.103 RESID 282 (V): CB 32.278 32.278 36.695 -4.417 RESID 282 (V): H 8.070 8.070 8.500 -0.430 RESID 283 (Y): N 117.748 117.748 118.446 -0.698 RESID 283 (Y): CB 38.000 38.000 42.497 -4.497 RESID 283 (Y): H 8.730 8.730 8.903 -0.173 RESID 284 (L): N 120.239 120.239 119.900 0.339 RESID 284 (L): CB 39.032 39.032 46.057 -7.025 RESID 284 (L): H 8.609 8.609 8.291 0.318 RESID 285 (V): N 122.272 122.272 114.645 7.627 RESID 285 (V): HA 3.995 3.995 4.460 -0.465 RESID 285 (V): CA 58.300 58.300 61.661 -3.361 RESID 285 (V): CB 28.109 28.109 33.812 -5.702 RESID 285 (V): H 8.476 8.476 8.169 0.307 RESID 286 (F): N 128.522 128.522 120.730 7.792 RESID 286 (F): CB 36.752 36.752 40.706 -3.954 RESID 286 (F): H 8.632 8.632 7.495 1.137 RESID 287 (E): N 120.283 120.283 122.083 -1.800 RESID 287 (E): HA 3.922 3.922 4.210 -0.288 RESID 287 (E): CA 56.105 56.105 57.137 -1.032 RESID 287 (E): CB 27.479 27.479 29.363 -1.885 RESID 287 (E): H 7.759 7.759 8.617 -0.858 RESID 288 (L): N 116.969 116.969 125.366 -8.397 RESID 288 (L): HA 4.698 4.698 4.053 0.645 RESID 288 (L): CB 42.332 42.332 42.898 -0.566 RESID 288 (L): H 8.334 8.334 8.046 0.288 RESID 289 (E): N 126.093 126.093 116.127 9.966 RESID 289 (E): HA 3.700 3.700 3.794 -0.094 RESID 289 (E): CA 57.392 57.392 59.286 -1.894 RESID 289 (E): CB 25.459 25.459 28.074 -2.615 RESID 289 (E): H 8.531 8.531 9.098 -0.567 RESID 290 (K): N 117.668 117.668 118.850 -1.182 RESID 290 (K): HA 3.767 3.767 4.187 -0.420 RESID 290 (K): CA 55.988 55.988 59.285 -3.297 RESID 290 (K): CB 28.619 28.619 32.605 -3.986 RESID 290 (K): H 8.156 8.156 8.432 -0.276 RESID 291 (S): N 116.698 116.698 116.443 0.255 RESID 291 (S): HA 3.907 3.907 3.687 0.220 RESID 291 (S): CA 58.720 58.720 60.346 -1.626 RESID 291 (S): CB 60.000 60.000 62.410 -2.410 RESID 291 (S): H 7.469 7.469 7.675 -0.206 RESID 292 (V): N 121.069 121.069 121.769 -0.700 RESID 292 (V): HA 2.578 2.578 3.688 -1.110 RESID 292 (V): CA 63.360 63.360 66.395 -3.035 RESID 292 (V): CB 28.330 28.330 31.258 -2.928 RESID 292 (V): H 6.979 6.979 7.835 -0.856 RESID 293 (R): N 117.043 117.043 118.472 -1.429 RESID 293 (R): HA 3.327 3.327 4.029 -0.702 RESID 293 (R): CA 57.064 57.064 59.465 -2.401 RESID 293 (R): CB 26.557 26.557 29.556 -2.999 RESID 293 (R): H 6.697 6.697 7.979 -1.282 RESID 294 (S): N 115.787 115.787 116.033 -0.246 RESID 294 (S): HA 4.024 4.024 4.201 -0.177 RESID 294 (S): CA 58.715 58.715 62.046 -3.331 RESID 294 (S): CB 59.891 59.891 62.676 -2.785 RESID 294 (S): H 7.754 7.754 7.687 0.067 RESID 295 (L): N 125.452 125.452 120.544 4.908 RESID 295 (L): HA 2.587 2.587 3.902 -1.315 RESID 295 (L): CA 54.505 54.505 57.422 -2.917 RESID 295 (L): CB 37.195 37.195 41.599 -4.404 RESID 295 (L): H 7.498 7.498 7.367 0.131 RESID 296 (L): N 117.897 117.897 113.513 4.384 RESID 296 (L): HA 3.615 3.615 4.136 -0.521 RESID 296 (L): CA 55.000 55.000 56.640 -1.640 RESID 296 (L): CB 36.579 36.579 41.343 -4.764 RESID 296 (L): H 7.912 7.912 7.340 0.572 RESID 297 (Q): N 117.700 117.700 114.894 2.806 RESID 297 (Q): HA 4.035 4.035 4.320 -0.285 RESID 297 (Q): CA 55.067 55.067 56.482 -1.415 RESID 297 (Q): CB 25.551 25.551 29.279 -3.728 RESID 297 (Q): H 7.425 7.425 7.907 -0.482 RESID 298 (A): N 121.364 121.364 121.602 -0.238 RESID 298 (A): HA 4.517 4.517 4.423 0.094 RESID 298 (A): CA 49.605 49.605 52.726 -3.121 RESID 298 (A): CB 17.166 17.166 19.806 -2.640 RESID 298 (A): H 7.457 7.457 7.901 -0.444 RESID 299 (C): N 117.683 117.683 116.967 0.716 RESID 299 (C): HA 4.891 4.891 5.061 -0.170 RESID 299 (C): H 7.300 7.300 7.744 -0.444 RESID 300 (S): N 118.007 118.007 115.606 2.401 RESID 300 (S): CB 61.478 61.478 64.283 -2.805 RESID 300 (S): H 9.383 9.383 8.508 0.875 RESID 301 (H): N 120.843 120.843 120.999 -0.156 RESID 301 (H): HA 4.989 4.989 5.370 -0.381 RESID 301 (H): CA 52.766 52.766 55.906 -3.140 RESID 301 (H): CB 28.152 28.152 33.198 -5.046 RESID 301 (H): H 8.381 8.381 8.598 -0.217 RESID 302 (D): N 125.287 125.287 122.040 3.247 RESID 302 (D): HA 4.817 4.817 4.961 -0.144 RESID 302 (D): CA 48.413 48.413 51.620 -3.207 RESID 302 (D): CB 38.405 38.405 43.758 -5.353 RESID 302 (D): H 8.505 8.505 7.910 0.595 RESID 303 (P): HA 4.278 4.278 4.675 -0.397 RESID 303 (P): CA 60.652 60.652 62.965 -2.313 RESID 303 (P): CB 29.066 29.066 30.816 -1.750 RESID 304 (L): N 120.962 120.962 120.587 0.375 RESID 304 (L): HA 4.224 4.224 3.916 0.308 RESID 304 (L): CA 51.800 51.800 56.604 -4.804 RESID 304 (L): CB 38.729 38.729 40.020 -1.291 RESID 304 (L): H 8.142 8.142 8.205 -0.063 RESID 305 (S): N 117.041 117.041 112.177 4.864 RESID 305 (S): CB 60.600 60.600 62.079 -1.479 RESID 305 (S): H 7.552 7.552 7.920 -0.368 RESID 306 (P): HA 4.289 4.289 4.276 0.013 RESID 306 (P): CA 61.348 61.348 64.759 -3.411 RESID 306 (P): CB 28.936 28.936 31.681 -2.745 RESID 307 (D): N 117.212 117.212 115.285 1.927 RESID 307 (D): HA 4.448 4.448 4.718 -0.270 RESID 307 (D): CA 51.351 51.351 52.740 -1.389 RESID 307 (D): CB 38.105 38.105 41.125 -3.020 RESID 307 (D): H 7.952 7.952 7.890 0.062 RESID 308 (G): N 108.572 108.572 107.730 0.842 RESID 308 (G): CA 43.120 43.120 45.718 -2.598 RESID 308 (G): H 7.953 7.953 7.916 0.037 RESID 309 (L): N 121.447 121.447 121.201 0.246 RESID 309 (L): HA 4.311 4.311 4.660 -0.349 RESID 309 (L): CA 51.650 51.650 53.642 -1.992 RESID 309 (L): CB 39.532 39.532 45.210 -5.678 RESID 309 (L): H 7.780 7.780 8.092 -0.312 RESID 310 (S): N 116.971 116.971 118.021 -1.050 RESID 310 (S): HA 4.406 4.406 4.509 -0.103 RESID 310 (S): CA 55.048 55.048 59.115 -4.067 RESID 310 (S): CB 61.180 61.180 63.978 -2.798 RESID 310 (S): H 8.039 8.039 8.275 -0.236 RESID 311 (E): N 122.896 122.896 120.985 1.911 RESID 311 (E): CB 29.305 29.305 33.538 -4.233 RESID 311 (E): H 8.209 8.209 7.854 0.355 RESID 312 (Y): N 122.736 122.736 119.096 3.640 RESID 312 (Y): HA 5.114 5.114 4.971 0.143 RESID 312 (Y): CA 54.166 54.166 55.509 -1.343 RESID 312 (Y): CB 37.905 37.905 40.620 -2.715 RESID 312 (Y): H 8.540 8.540 7.794 0.746 RESID 313 (Y): N 118.915 118.915 118.104 0.811 RESID 313 (Y): HA 5.110 5.110 5.553 -0.443 RESID 313 (Y): CA 54.492 54.492 56.718 -2.226 RESID 313 (Y): H 8.616 8.616 9.070 -0.454 RESID 314 (F): N 125.367 125.367 119.690 5.677 RESID 314 (F): HA 5.546 5.546 5.158 0.388 RESID 314 (F): CA 54.083 54.083 55.334 -1.251 RESID 314 (F): H 9.480 9.480 8.604 0.876 RESID 315 (K): N 127.412 127.412 120.237 7.175 RESID 315 (K): HA 4.969 4.969 4.544 0.425 RESID 315 (K): CA 53.717 53.717 54.756 -1.039 RESID 315 (K): CB 30.210 30.210 35.012 -4.802 RESID 315 (K): H 7.404 7.404 7.209 0.195 RESID 316 (M): N 122.537 122.537 118.588 3.949 RESID 316 (M): CB 33.595 33.595 33.296 0.299 RESID 316 (M): H 8.668 8.668 8.251 0.417 RESID 317 (S): N 115.991 115.991 116.886 -0.895 RESID 317 (S): HA 4.811 4.811 4.550 0.262 RESID 317 (S): CA 54.400 54.400 59.050 -4.650 RESID 317 (S): CB 62.700 62.700 62.639 0.061 RESID 317 (S): H 8.261 8.261 7.769 0.492 RESID 318 (S): N 119.351 119.351 117.255 2.096 RESID 318 (S): H 8.712 8.712 7.871 0.841 RESID 320 (R): N 116.241 116.241 117.607 -1.366 RESID 320 (R): HA 4.173 4.173 4.473 -0.300 RESID 320 (R): CA 53.343 53.343 57.556 -4.213 RESID 320 (R): CB 26.678 26.678 31.881 -5.203 RESID 320 (R): H 8.467 8.467 7.911 0.556 RESID 321 (M): N 119.464 119.464 117.870 1.594 RESID 321 (M): CB 30.305 30.305 34.207 -3.902 RESID 321 (M): H 7.657 7.657 8.290 -0.633 RESID 322 (R): N 123.100 123.100 118.111 4.989 RESID 322 (R): H 8.239 8.239 8.776 -0.537 RESID 323 (C): N 119.900 119.900 116.474 3.426 RESID 323 (C): HA 4.062 4.062 4.525 -0.463 RESID 323 (C): CA 55.848 55.848 58.210 -2.362 RESID 323 (C): CB 24.344 24.344 29.134 -4.790 RESID 323 (C): H 8.335 8.335 7.932 0.403 RESID 324 (K): N 126.400 126.400 123.035 3.365 RESID 324 (K): HA 4.339 4.339 4.583 -0.244 RESID 324 (K): CA 51.770 51.770 54.735 -2.965 RESID 324 (K): CB 31.952 31.952 33.906 -1.954 RESID 324 (K): H 8.687 8.687 8.194 0.493 RESID 325 (E): N 126.339 126.339 125.146 1.193 RESID 325 (E): CB 27.457 27.457 30.717 -3.260 RESID 325 (E): H 8.612 8.612 8.643 -0.031 RESID 326 (V): N 124.540 124.540 118.805 5.735 RESID 326 (V): HA 4.598 4.598 4.389 0.209 RESID 326 (V): CB 31.062 31.062 36.606 -5.544 RESID 326 (V): H 9.125 9.125 8.813 0.312 RESID 327 (Q): N 126.554 126.554 125.048 1.506 RESID 327 (Q): CB 26.648 26.648 29.977 -3.329 RESID 327 (Q): H 8.843 8.843 7.981 0.862 RESID 328 (V): N 128.378 128.378 125.515 2.863 RESID 328 (V): CB 28.740 28.740 34.795 -6.055 RESID 328 (V): H 8.404 8.404 8.243 0.161 RESID 329 (I): N 127.033 127.033 124.326 2.707 RESID 329 (I): HA 5.034 5.034 4.545 0.489 RESID 329 (I): CB 35.900 35.900 42.143 -6.243 RESID 329 (I): H 9.475 9.475 8.695 0.780 RESID 330 (P): HA 5.209 5.209 4.721 0.488 RESID 330 (P): CA 59.600 59.600 62.053 -2.453 RESID 331 (W): N 120.805 120.805 123.996 -3.191 RESID 331 (W): CB 29.589 29.589 29.844 -0.255 RESID 331 (W): H 10.250 10.250 8.137 2.113 RESID 332 (V): N 130.500 130.500 128.266 2.234 RESID 332 (V): HA 4.886 4.886 4.720 0.166 RESID 332 (V): CA 57.871 57.871 61.676 -3.805 RESID 332 (V): CB 28.900 28.900 32.758 -3.858 RESID 332 (V): H 7.842 7.842 8.109 -0.267 RESID 333 (L): N 125.955 125.955 129.583 -3.628 RESID 333 (L): HA 4.080 4.080 4.274 -0.194 RESID 333 (L): CA 55.500 55.500 57.673 -2.173 RESID 333 (L): CB 37.573 37.573 42.038 -4.465 RESID 333 (L): H 8.452 8.452 9.029 -0.577 RESID 334 (A): N 120.741 120.741 118.426 2.315 RESID 334 (A): HA 4.096 4.096 4.190 -0.094 RESID 334 (A): CA 51.210 51.210 53.027 -1.817 RESID 334 (A): CB 15.908 15.908 18.188 -2.280 RESID 334 (A): H 7.952 7.952 8.440 -0.488 RESID 335 (D): N 116.263 116.263 117.654 -1.391 RESID 335 (D): HA 4.921 4.921 4.786 0.135 RESID 335 (D): CA 52.320 52.320 55.381 -3.061 RESID 335 (D): H 7.677 7.677 8.255 -0.578 RESID 336 (S): N 113.949 113.949 114.417 -0.468 RESID 336 (S): CB 61.415 61.415 65.463 -4.048 RESID 336 (S): H 7.891 7.891 7.848 0.043 RESID 337 (N): N 117.100 117.100 116.788 0.312 RESID 337 (N): HA 5.250 5.250 5.265 -0.015 RESID 337 (N): CA 50.433 50.433 53.147 -2.714 RESID 337 (N): CB 41.491 41.491 41.575 -0.084 RESID 337 (N): H 7.434 7.434 7.555 -0.121 RESID 338 (F): N 121.800 121.800 118.430 3.370 RESID 338 (F): CB 38.609 38.609 42.673 -4.064 RESID 338 (F): H 8.619 8.619 8.694 -0.075 RESID 339 (V): N 127.256 127.256 120.162 7.094 RESID 339 (V): HA 4.056 4.056 4.426 -0.370 RESID 339 (V): CA 57.700 57.700 59.608 -1.908 RESID 339 (V): CB 30.120 30.120 34.529 -4.409 RESID 339 (V): H 7.764 7.764 7.382 0.382 RESID 340 (R): N 126.521 126.521 123.599 2.922 RESID 340 (R): HA 3.806 3.806 4.522 -0.716 RESID 340 (R): CA 54.556 54.556 55.126 -0.570 RESID 340 (R): CB 28.252 28.252 29.870 -1.618 RESID 340 (R): H 7.732 7.732 8.619 -0.887 RESID 341 (S): N 112.448 112.448 113.613 -1.165 RESID 341 (S): HA 4.809 4.809 4.827 -0.018 RESID 341 (S): CA 51.743 51.743 55.208 -3.465 RESID 341 (S): CB 61.450 61.450 65.402 -3.952 RESID 341 (S): H 7.501 7.501 7.580 -0.079 RESID 342 (P): HA 4.146 4.146 4.543 -0.397 RESID 342 (P): CA 60.820 60.820 63.413 -2.593 RESID 342 (P): CB 29.078 29.078 31.744 -2.666 RESID 343 (S): N 113.854 113.854 115.398 -1.544 RESID 343 (S): HA 4.182 4.182 4.700 -0.518 RESID 343 (S): CA 55.912 55.912 57.906 -1.994 RESID 343 (S): CB 57.500 57.500 65.716 -8.216 RESID 343 (S): H 8.012 8.012 7.542 0.470 RESID 344 (Q): HA 3.729 3.729 4.577 -0.848 RESID 344 (Q): CA 54.023 54.023 55.533 -1.510 RESID 345 (R): N 122.400 122.400 119.682 2.718 RESID 345 (R): HA 4.128 4.128 4.524 -0.396 RESID 345 (R): CA 52.652 52.652 55.512 -2.860 RESID 345 (R): CB 28.152 28.152 31.112 -2.960 RESID 345 (R): H 8.146 8.146 8.111 0.035 RESID 346 (L): N 126.187 126.187 122.121 4.066 RESID 346 (L): HA 4.087 4.087 4.425 -0.338 RESID 346 (L): CA 50.752 50.752 54.683 -3.931 RESID 346 (L): CB 37.727 37.727 44.506 -6.779 RESID 346 (L): H 8.394 8.394 8.212 0.182 RESID 347 (D): N 125.035 125.035 125.487 -0.452 RESID 347 (D): HA 3.891 3.891 5.017 -1.126 RESID 347 (D): CA 48.457 48.457 52.180 -3.723 RESID 347 (D): CB 39.439 39.439 41.429 -1.990 RESID 347 (D): H 7.647 7.647 8.396 -0.749 RESID 348 (P): HA 4.007 4.007 4.270 -0.263 RESID 348 (P): CA 62.347 62.347 64.344 -1.996 RESID 349 (S): N 113.510 113.510 110.410 3.100 RESID 349 (S): HA 4.175 4.175 4.366 -0.191 RESID 349 (S): CA 57.172 57.172 59.217 -2.045 RESID 349 (S): H 8.291 8.291 7.786 0.505 RESID 350 (R): N 120.040 120.040 121.129 -1.089 RESID 350 (R): HA 3.622 3.622 4.839 -1.217 RESID 350 (R): CA 51.600 51.600 55.241 -3.641 RESID 350 (R): CB 27.914 27.914 32.119 -4.205 RESID 350 (R): H 7.203 7.203 7.920 -0.717 RESID 351 (T): N 118.200 118.200 116.716 1.484 RESID 351 (T): HA 4.510 4.510 5.326 -0.816 RESID 351 (T): CA 58.805 58.805 59.949 -1.143 RESID 351 (T): CB 67.675 67.675 70.618 -2.943 RESID 351 (T): H 7.157 7.157 8.497 -1.340 RESID 352 (V): N 118.051 118.051 119.476 -1.425 RESID 352 (V): HA 5.066 5.066 4.733 0.333 RESID 352 (V): CA 55.550 55.550 59.292 -3.742 RESID 352 (V): CB 30.362 30.362 34.524 -4.162 RESID 352 (V): H 9.381 9.381 8.344 1.037 RESID 353 (F): N 124.450 124.450 122.989 1.461 RESID 353 (F): HA 4.925 4.925 5.227 -0.302 RESID 353 (F): CA 53.600 53.600 56.865 -3.265 RESID 353 (F): CB 38.992 38.992 41.962 -2.970 RESID 353 (F): H 9.310 9.310 8.420 0.890 RESID 354 (V): N 126.588 126.588 121.153 5.435 RESID 354 (V): CB 29.794 29.794 35.441 -5.647 RESID 354 (V): H 8.226 8.226 7.588 0.638 RESID 355 (G): N 113.064 113.064 111.590 1.474 RESID 355 (G): CA 40.400 40.400 45.141 -4.741 RESID 355 (G): H 8.953 8.953 8.867 0.086 RESID 356 (A): N 119.100 119.100 120.776 -1.676 RESID 356 (A): HA 3.867 3.867 4.018 -0.151 RESID 356 (A): CA 49.376 49.376 53.271 -3.895 RESID 356 (A): CB 13.912 13.912 17.591 -3.679 RESID 356 (A): H 8.297 8.297 8.487 -0.190 RESID 357 (L): N 114.579 114.579 115.842 -1.263 RESID 357 (L): HA 3.568 3.568 5.031 -1.463 RESID 357 (L): CA 52.572 52.572 52.651 -0.079 RESID 357 (L): CB 39.000 39.000 42.868 -3.868 RESID 357 (L): H 7.797 7.797 7.545 0.252 RESID 359 (G): N 116.445 116.445 113.686 2.759 RESID 359 (G): CA 43.900 43.900 46.003 -2.103 RESID 359 (G): H 8.041 8.041 9.219 -1.178 RESID 360 (M): N 119.793 119.793 117.291 2.502 RESID 360 (M): CB 29.357 29.357 33.305 -3.948 RESID 360 (M): H 9.831 9.831 6.754 3.077 RESID 361 (L): N 118.702 118.702 126.123 -7.421 RESID 361 (L): CB 39.959 39.959 39.804 0.155 RESID 361 (L): H 7.428 7.428 7.446 -0.018 RESID 362 (N): N 117.397 117.397 120.841 -3.444 RESID 362 (N): CB 36.157 36.157 39.232 -3.075 RESID 362 (N): H 7.258 7.258 8.087 -0.829 RESID 363 (A): N 122.300 122.300 122.214 0.086 RESID 363 (A): CB 14.500 14.500 18.703 -4.203 RESID 363 (A): H 8.303 8.303 8.255 0.048 RESID 364 (E): N 119.315 119.315 117.773 1.542 RESID 364 (E): HA 2.756 2.756 3.571 -0.815 RESID 364 (E): CA 56.290 56.290 58.574 -2.284 RESID 364 (E): CB 24.819 24.819 28.984 -4.165 RESID 364 (E): H 8.105 8.105 8.237 -0.132 RESID 365 (A): N 120.919 120.919 122.371 -1.452 RESID 365 (A): HA 3.507 3.507 4.235 -0.728 RESID 365 (A): CA 52.305 52.305 54.450 -2.145 RESID 365 (A): CB 16.307 16.307 18.619 -2.312 RESID 365 (A): H 7.828 7.828 7.856 -0.028 RESID 366 (L): N 117.679 117.679 119.818 -2.139 RESID 366 (L): HA 3.515 3.515 3.971 -0.456 RESID 366 (L): CA 54.761 54.761 57.622 -2.861 RESID 366 (L): CB 39.200 39.200 41.946 -2.746 RESID 366 (L): H 7.688 7.688 8.277 -0.589 RESID 367 (A): N 117.600 117.600 119.852 -2.252 RESID 367 (A): HA 3.534 3.534 4.011 -0.477 RESID 367 (A): CA 51.844 51.844 54.231 -2.387 RESID 367 (A): CB 15.450 15.450 17.959 -2.509 RESID 367 (A): H 7.969 7.969 7.766 0.203 RESID 368 (A): N 121.177 121.177 122.133 -0.956 RESID 368 (A): HA 3.716 3.716 4.076 -0.360 RESID 368 (A): CA 52.237 52.237 54.885 -2.648 RESID 368 (A): CB 14.735 14.735 18.270 -3.535 RESID 368 (A): H 7.736 7.736 7.430 0.306 RESID 369 (I): N 118.905 118.905 117.943 0.962 RESID 369 (I): HA 2.305 2.305 3.439 -1.134 RESID 369 (I): CA 61.408 61.408 65.213 -3.805 RESID 369 (I): CB 35.174 35.174 37.997 -2.823 RESID 369 (I): H 7.819 7.819 7.687 0.132 RESID 370 (L): N 115.991 115.991 116.907 -0.916 RESID 370 (L): HA 3.921 3.921 3.555 0.366 RESID 370 (L): CA 56.305 56.305 55.727 0.578 RESID 370 (L): H 7.463 7.463 7.515 -0.052 RESID 371 (N): N 121.551 121.551 117.390 4.161 RESID 371 (N): HA 4.151 4.151 4.614 -0.463 RESID 371 (N): CA 55.000 55.000 55.503 -0.503 RESID 371 (N): H 8.662 8.662 8.093 0.569 RESID 372 (D): N 122.300 122.300 120.048 2.252 RESID 372 (D): HA 4.279 4.279 4.647 -0.368 RESID 372 (D): CA 54.200 54.200 56.231 -2.031 RESID 372 (D): CB 37.511 37.511 41.346 -3.835 RESID 372 (D): H 8.388 8.388 7.694 0.694 RESID 373 (L): N 115.880 115.880 117.271 -1.391 RESID 373 (L): HA 3.859 3.859 4.290 -0.431 RESID 373 (L): CA 53.800 53.800 55.161 -1.361 RESID 373 (L): CB 38.730 38.730 42.388 -3.658 RESID 373 (L): H 7.095 7.095 7.285 -0.190 RESID 374 (F): N 115.377 115.377 114.949 0.428 RESID 374 (F): HA 4.155 4.155 4.755 -0.600 RESID 374 (F): CA 54.750 54.750 55.822 -1.072 RESID 374 (F): H 8.142 8.142 7.377 0.765 RESID 375 (G): N 111.480 111.480 108.220 3.260 RESID 375 (G): CA 41.382 41.382 45.791 -4.409 RESID 375 (G): H 8.154 8.154 7.673 0.481 RESID 376 (G): N 99.757 99.757 106.349 -6.592 RESID 376 (G): CA 44.360 44.360 45.294 -0.934 RESID 376 (G): H 7.762 7.762 7.905 -0.143 RESID 377 (V): N 120.698 120.698 119.359 1.339 RESID 377 (V): HA 3.596 3.596 4.679 -1.083 RESID 377 (V): CA 62.152 62.152 60.424 1.728 RESID 377 (V): CB 29.000 29.000 35.050 -6.050 RESID 377 (V): H 8.092 8.092 8.092 -0.000 RESID 378 (V): N 120.667 120.667 118.715 1.952 RESID 378 (V): HA 4.344 4.344 4.569 -0.225 RESID 378 (V): CA 58.652 58.652 61.917 -3.265 RESID 378 (V): CB 30.509 30.509 35.468 -4.959 RESID 378 (V): H 8.678 8.678 8.074 0.604 RESID 379 (Y): N 123.434 123.434 118.691 4.743 RESID 379 (Y): HA 5.514 5.514 4.880 0.634 RESID 379 (Y): CA 53.800 53.800 57.655 -3.855 RESID 379 (Y): CB 40.805 40.805 41.973 -1.168 RESID 379 (Y): H 7.306 7.306 7.597 -0.291 RESID 380 (A): N 128.804 128.804 127.777 1.027 RESID 380 (A): HA 4.768 4.768 4.863 -0.095 RESID 380 (A): CA 48.025 48.025 51.395 -3.370 RESID 380 (A): CB 21.650 21.650 22.619 -0.970 RESID 380 (A): H 8.063 8.063 8.626 -0.563 RESID 381 (G): N 107.523 107.523 109.412 -1.889 RESID 381 (G): CA 41.262 41.262 43.916 -2.654 RESID 381 (G): H 8.706 8.706 8.518 0.188 RESID 382 (I): HA 4.034 4.034 4.186 -0.152 RESID 382 (I): CA 55.952 55.952 59.139 -3.187 RESID 382 (I): CB 35.752 35.752 38.104 -2.352 RESID 383 (D): N 128.890 128.890 126.912 1.978 RESID 383 (D): HA 4.123 4.123 4.640 -0.517 RESID 383 (D): CA 55.300 55.300 53.380 1.920 RESID 383 (D): CB 37.305 37.305 39.650 -2.345 RESID 383 (D): H 8.729 8.729 8.450 0.279 RESID 384 (T): N 112.389 112.389 113.529 -1.140 RESID 384 (T): HA 4.715 4.715 4.168 0.547 RESID 384 (T): CA 56.409 56.409 62.847 -6.438 RESID 384 (T): CB 70.248 70.248 69.738 0.510 RESID 384 (T): H 8.346 8.346 7.814 0.532 RESID 385 (D): N 121.391 121.391 120.585 0.806 RESID 385 (D): CB 38.550 38.550 43.893 -5.343 RESID 385 (D): H 8.505 8.505 8.293 0.212 RESID 386 (K): CB 28.178 28.178 31.969 -3.791 RESID 387 (H): N 119.636 119.636 118.254 1.382 RESID 387 (H): HA 4.010 4.010 4.107 -0.097 RESID 387 (H): CA 53.600 53.600 56.863 -3.263 RESID 387 (H): H 8.032 8.032 8.828 -0.796 RESID 388 (K): N 119.631 119.631 118.892 0.739 RESID 388 (K): CB 26.532 26.532 33.825 -7.293 RESID 388 (K): H 8.722 8.722 7.497 1.225 RESID 389 (Y): N 122.155 122.155 116.983 5.172 RESID 389 (Y): CB 39.577 39.577 35.655 3.922 RESID 389 (Y): H 8.009 8.009 7.811 0.198 RESID 390 (P): CB 30.051 30.051 32.777 -2.726 RESID 391 (I): N 113.592 113.592 116.054 -2.462 RESID 391 (I): HA 4.144 4.144 3.891 0.253 RESID 391 (I): CA 60.021 60.021 61.732 -1.711 RESID 391 (I): H 7.308 7.308 8.429 -1.121 RESID 392 (G): N 110.863 110.863 105.475 5.388 RESID 392 (G): CA 43.165 43.165 45.316 -2.151 RESID 392 (G): H 8.098 8.098 8.460 -0.362 RESID 393 (S): N 111.682 111.682 113.333 -1.651 RESID 393 (S): HA 5.218 5.218 5.399 -0.181 RESID 393 (S): CA 53.762 53.762 56.781 -3.019 RESID 393 (S): CB 64.965 64.965 65.743 -0.778 RESID 393 (S): H 7.053 7.053 7.545 -0.492 RESID 394 (G): N 110.075 110.075 106.989 3.086 RESID 394 (G): CA 42.752 42.752 45.592 -2.840 RESID 394 (G): H 8.951 8.951 8.029 0.922 RESID 395 (R): N 120.028 120.028 116.657 3.371 RESID 395 (R): HA 5.496 5.496 5.391 0.105 RESID 395 (R): CA 51.392 51.392 55.142 -3.750 RESID 395 (R): CB 31.181 31.181 34.781 -3.600 RESID 395 (R): H 9.049 9.049 8.712 0.337 RESID 396 (V): N 119.901 119.901 119.683 0.218 RESID 396 (V): HA 5.513 5.513 4.424 1.089 RESID 396 (V): CA 58.482 58.482 60.760 -2.278 RESID 396 (V): CB 32.700 32.700 35.798 -3.098 RESID 396 (V): H 8.331 8.331 8.379 -0.048 RESID 397 (T): N 124.626 124.626 124.894 -0.268 RESID 397 (T): CB 67.965 67.965 70.371 -2.405 RESID 397 (T): H 8.740 8.740 8.623 0.117 RESID 398 (F): N 126.000 126.000 123.265 2.735 RESID 398 (F): HA 5.518 5.518 4.739 0.779 RESID 398 (F): CA 53.898 53.898 57.242 -3.344 RESID 398 (F): CB 40.472 40.472 41.229 -0.757 RESID 398 (F): H 8.710 8.710 8.317 0.393 RESID 399 (N): N 116.947 116.947 117.622 -0.675 RESID 399 (N): CB 35.503 35.503 40.078 -4.575 RESID 399 (N): H 9.754 9.754 9.031 0.723 RESID 400 (N): N 112.569 112.569 118.402 -5.833 RESID 400 (N): HA 4.885 4.885 4.905 -0.020 RESID 400 (N): CA 49.692 49.692 52.646 -2.954 RESID 400 (N): H 7.368 7.368 8.014 -0.646 RESID 401 (Q): N 123.400 123.400 122.089 1.311 RESID 401 (Q): H 9.082 9.082 8.781 0.301 RESID 402 (R): N 121.621 121.621 117.862 3.759 RESID 402 (R): HA 3.858 3.858 4.085 -0.227 RESID 402 (R): CA 57.262 57.262 58.416 -1.155 RESID 402 (R): CB 26.200 26.200 29.073 -2.873 RESID 402 (R): H 8.166 8.166 8.669 -0.503 RESID 403 (S): N 118.874 118.874 115.454 3.420 RESID 403 (S): HA 3.747 3.747 3.624 0.123 RESID 403 (S): CA 59.848 59.848 59.692 0.156 RESID 403 (S): H 8.757 8.757 7.523 1.234 RESID 404 (Y): N 118.993 118.993 123.214 -4.221 RESID 404 (Y): HA 3.000 3.000 3.696 -0.696 RESID 404 (Y): CA 57.800 57.800 61.465 -3.665 RESID 404 (Y): H 6.176 6.176 7.584 -1.408 RESID 405 (L): N 118.789 118.789 116.372 2.417 RESID 405 (L): HA 3.465 3.465 4.153 -0.688 RESID 405 (L): CA 54.157 54.157 56.831 -2.674 RESID 405 (L): CB 38.543 38.543 40.514 -1.971 RESID 405 (L): H 8.307 8.307 7.614 0.693 RESID 406 (K): N 121.409 121.409 119.331 2.078 RESID 406 (K): HA 3.671 3.671 4.151 -0.480 RESID 406 (K): CA 56.362 56.362 58.880 -2.518 RESID 406 (K): CB 29.700 29.700 32.074 -2.374 RESID 406 (K): H 7.951 7.951 7.320 0.631 RESID 407 (A): N 124.066 124.066 121.394 2.672 RESID 407 (A): HA 2.378 2.378 4.483 -2.105 RESID 407 (A): CA 51.505 51.505 54.808 -3.303 RESID 407 (A): CB 15.504 15.504 18.469 -2.965 RESID 407 (A): H 6.959 6.959 7.106 -0.147 RESID 408 (V): N 114.077 114.077 112.128 1.949 RESID 408 (V): HA 3.093 3.093 4.058 -0.965 RESID 408 (V): CA 62.520 62.520 64.148 -1.628 RESID 408 (V): CB 28.750 28.750 31.889 -3.139 RESID 408 (V): H 7.469 7.469 7.338 0.131 RESID 409 (S): N 114.801 114.801 115.233 -0.432 RESID 409 (S): HA 4.015 4.015 4.524 -0.509 RESID 409 (S): CA 57.888 57.888 58.397 -0.509 RESID 409 (S): CB 60.140 60.140 63.891 -3.751 RESID 409 (S): H 7.740 7.740 7.882 -0.142 RESID 410 (A): N 124.466 124.466 124.329 0.137 RESID 410 (A): HA 4.075 4.075 4.344 -0.269 RESID 410 (A): CA 51.996 51.996 52.542 -0.546 RESID 410 (A): CB 16.000 16.000 19.599 -3.599 RESID 410 (A): H 7.468 7.468 7.641 -0.173 RESID 411 (A): N 114.674 114.674 120.307 -5.633 RESID 411 (A): HA 3.936 3.936 4.137 -0.201 RESID 411 (A): CA 54.552 54.552 54.096 0.456 RESID 411 (A): CB 15.857 15.857 18.146 -2.289 RESID 411 (A): H 7.193 7.193 8.066 -0.873 RESID 412 (F): N 119.450 119.450 116.619 2.831 RESID 412 (F): HA 5.405 5.405 5.526 -0.121 RESID 412 (F): CA 53.754 53.754 57.077 -3.323 RESID 412 (F): CB 40.405 40.405 43.028 -2.623 RESID 412 (F): H 9.011 9.011 7.675 1.336 RESID 413 (V): N 117.908 117.908 118.712 -0.804 RESID 413 (V): CB 33.273 33.273 35.454 -2.181 RESID 413 (V): H 8.389 8.389 8.095 0.294 RESID 414 (E): N 128.444 128.444 120.889 7.555 RESID 414 (E): HA 5.231 5.231 4.525 0.706 RESID 414 (E): CA 52.975 52.975 55.177 -2.202 RESID 414 (E): CB 28.698 28.698 32.224 -3.526 RESID 414 (E): H 9.022 9.022 8.000 1.022 RESID 415 (I): N 129.990 129.990 125.503 4.487 RESID 415 (I): CB 36.922 36.922 39.142 -2.220 RESID 415 (I): H 9.098 9.098 8.797 0.301 RESID 416 (K): N 128.953 128.953 129.704 -0.751 RESID 416 (K): HA 4.925 4.925 4.933 -0.008 RESID 416 (K): CA 52.800 52.800 55.041 -2.241 RESID 416 (K): CB 31.000 31.000 34.489 -3.490 RESID 416 (K): H 9.154 9.154 8.743 0.411 RESID 417 (T): N 114.926 114.926 116.858 -1.932 RESID 417 (T): HA 4.864 4.864 4.775 0.089 RESID 417 (T): CA 55.919 55.919 59.900 -3.981 RESID 417 (T): CB 69.375 69.375 70.924 -1.550 RESID 417 (T): H 8.095 8.095 8.692 -0.597 RESID 418 (T): N 112.719 112.719 114.792 -2.073 RESID 418 (T): HA 3.835 3.835 4.369 -0.534 RESID 418 (T): CA 61.900 61.900 64.494 -2.594 RESID 418 (T): CB 65.720 65.720 68.499 -2.780 RESID 418 (T): H 8.451 8.451 8.270 0.181 RESID 419 (K): N 117.185 117.185 120.735 -3.550 RESID 419 (K): HA 4.314 4.314 4.480 -0.166 RESID 419 (K): CA 53.000 53.000 56.387 -3.387 RESID 419 (K): CB 31.400 31.400 35.277 -3.877 RESID 419 (K): H 7.401 7.401 8.112 -0.711 RESID 420 (F): N 114.770 114.770 118.608 -3.838 RESID 420 (F): HA 4.816 4.816 4.759 0.057 RESID 420 (F): CA 54.297 54.297 57.124 -2.828 RESID 420 (F): CB 37.500 37.500 42.602 -5.102 RESID 420 (F): H 6.878 6.878 8.104 -1.226 RESID 421 (T): N 116.972 116.972 121.837 -4.865 RESID 421 (T): HA 5.462 5.462 5.487 -0.025 RESID 421 (T): CA 57.964 57.964 61.370 -3.406 RESID 421 (T): CB 68.120 68.120 70.039 -1.919 RESID 421 (T): H 8.395 8.395 7.984 0.411 RESID 422 (K): N 127.047 127.047 127.205 -0.158 RESID 422 (K): CB 34.363 34.363 35.883 -1.520 RESID 422 (K): H 9.248 9.248 8.348 0.900 RESID 423 (K): N 128.818 128.818 121.663 7.155 RESID 423 (K): HA 5.198 5.198 5.208 -0.010 RESID 423 (K): CA 52.759 52.759 54.267 -1.508 RESID 423 (K): CB 30.178 30.178 35.048 -4.870 RESID 423 (K): H 8.696 8.696 8.477 0.219 RESID 424 (V): N 121.380 121.380 114.341 7.039 RESID 424 (V): HA 5.047 5.047 4.921 0.126 RESID 424 (V): CA 56.500 56.500 59.888 -3.388 RESID 424 (V): CB 29.705 29.705 35.485 -5.780 RESID 424 (V): H 8.953 8.953 7.675 1.278 RESID 425 (Q): N 123.533 123.533 123.228 0.305 RESID 425 (Q): HA 4.790 4.790 5.397 -0.607 RESID 425 (Q): CA 51.805 51.805 54.350 -2.545 RESID 425 (Q): CB 28.900 28.900 33.232 -4.332 RESID 425 (Q): H 7.855 7.855 8.335 -0.480 RESID 426 (I): N 125.572 125.572 127.609 -2.037 RESID 426 (I): CB 36.957 36.957 40.292 -3.335 RESID 426 (I): H 8.423 8.423 8.725 -0.302 RESID 427 (D): N 127.304 127.304 126.880 0.424 RESID 427 (D): HA 5.323 5.323 5.198 0.125 RESID 427 (D): CA 48.890 48.890 52.029 -3.139 RESID 427 (D): CB 41.791 41.791 43.623 -1.832 RESID 427 (D): H 8.972 8.972 8.730 0.242 N HA C CA CB H RESID 220 (W): 8.009 ----- ----- ----- 1.730 0.985 RESID 221 (S): 10.172 0.737 ----- -6.305 -0.711 -0.717 RESID 222 (G): 4.404 ----- ----- -2.821 ----- -2.180 RESID 223 (Q): -0.630 0.516 ----- -4.438 -1.197 0.881 RESID 224 (L): 6.541 0.543 ----- -4.079 -3.598 1.145 RESID 225 (P): ----- -0.413 ----- -1.817 -0.231 ----- RESID 226 (P): ----- -0.145 ----- -3.977 -3.844 ----- RESID 227 (R): 3.648 -0.164 ----- -3.303 -5.481 0.112 RESID 228 (N): 7.707 ----- ----- ----- -1.131 -0.105 RESID 229 (Y): 4.405 ----- ----- ----- -2.203 1.103 RESID 230 (K): 6.054 ----- ----- ----- ----- -0.055 RESID 231 (N): ----- ----- ----- ----- -3.054 ----- RESID 232 (P): ----- -0.576 ----- -3.147 ----- ----- RESID 233 (I): 2.527 -0.121 ----- -2.359 -5.936 -0.869 RESID 234 (Y): 3.982 -0.498 ----- -0.358 -0.859 1.166 RESID 235 (S): -5.196 ----- ----- ----- ----- 0.194 RESID 236 (C): 6.393 -0.665 ----- 2.617 -4.393 1.557 RESID 237 (K): 1.900 0.036 ----- -5.963 ----- -0.164 RESID 238 (V): 5.572 0.843 ----- ----- 0.271 0.877 RESID 239 (F): -0.785 ----- ----- ----- ----- -1.461 RESID 240 (L): -0.371 0.177 ----- -3.705 -4.769 0.650 RESID 241 (G): -0.157 ----- ----- -3.558 ----- 1.288 RESID 242 (G): 3.807 ----- ----- -2.757 ----- 0.370 RESID 243 (V): -2.159 -0.383 ----- -1.885 -3.668 0.509 RESID 244 (P): ----- -0.630 ----- -3.321 ----- ----- RESID 245 (W): 5.224 -0.654 ----- 1.419 -4.406 0.963 RESID 246 (D): -4.877 -0.170 ----- -4.714 -5.367 0.932 RESID 247 (I): 6.008 -0.207 ----- -5.753 -0.992 -1.364 RESID 248 (T): 1.051 ----- ----- ----- ----- -0.277 RESID 249 (E): 1.215 -0.289 ----- 0.013 -2.164 0.618 RESID 250 (A): -0.873 -0.303 ----- -1.736 -3.462 0.356 RESID 251 (G): -1.336 ----- ----- -2.525 ----- 0.188 RESID 252 (L): 5.400 0.038 ----- -1.063 -1.346 0.412 RESID 253 (V): 1.395 -0.169 ----- -2.309 -2.903 1.129 RESID 254 (N): -0.870 -0.361 ----- -2.231 -2.722 0.727 RESID 255 (T): 4.557 -0.440 ----- -0.250 -3.245 0.077 RESID 256 (F): -2.571 ----- ----- ----- -1.508 0.655 RESID 257 (R): -1.130 0.224 ----- ----- -4.180 0.668 RESID 258 (V): -2.885 -0.147 ----- -4.376 -3.354 -1.132 RESID 259 (F): -0.209 -0.112 ----- ----- -3.734 -0.259 RESID 260 (G): 1.655 ----- ----- -4.913 ----- -0.527 RESID 261 (S): -2.347 -0.464 ----- -0.132 -3.001 -0.364 RESID 262 (L): 2.724 ----- ----- ----- -1.005 0.349 RESID 263 (S): -4.794 -0.251 ----- -3.293 -0.914 -0.633 RESID 264 (V): -4.834 0.268 ----- ----- -1.586 0.119 RESID 265 (E): -3.603 -0.214 ----- -4.030 -3.042 -0.168 RESID 268 (G): 1.939 ----- ----- ----- ----- 0.973 RESID 269 (K): 3.931 -0.696 ----- 0.150 ----- -0.851 RESID 270 (D): -7.188 -0.743 ----- -3.552 -3.859 -0.737 RESID 271 (G): 1.910 ----- ----- -2.809 ----- -0.938 RESID 272 (K): 8.027 -0.389 ----- -1.923 -3.575 0.417 RESID 273 (H): -1.014 0.159 ----- -3.680 -4.897 0.670 RESID 274 (P): ----- ----- ----- ----- -3.277 ----- RESID 275 (R): 2.608 0.100 ----- ----- 0.007 -0.023 RESID 276 (C): -2.911 ----- ----- ----- -0.680 -0.292 RESID 277 (P): ----- -0.618 ----- -0.341 ----- ----- RESID 279 (K): 1.337 ----- ----- ----- -0.249 -0.373 RESID 280 (G): -0.620 ----- ----- ----- ----- -0.575 RESID 281 (Y): -1.689 0.469 ----- -6.253 -1.976 -0.601 RESID 282 (V): -8.103 ----- ----- ----- -4.417 -0.430 RESID 283 (Y): -0.698 ----- ----- ----- -4.497 -0.173 RESID 284 (L): 0.339 ----- ----- ----- -7.025 0.318 RESID 285 (V): 7.627 -0.465 ----- -3.361 -5.702 0.307 RESID 286 (F): 7.792 ----- ----- ----- -3.954 1.137 RESID 287 (E): -1.800 -0.288 ----- -1.032 -1.885 -0.858 RESID 288 (L): -8.397 0.645 ----- ----- -0.566 0.288 RESID 289 (E): 9.966 -0.094 ----- -1.894 -2.615 -0.567 RESID 290 (K): -1.182 -0.420 ----- -3.297 -3.986 -0.276 RESID 291 (S): 0.255 0.220 ----- -1.626 -2.410 -0.206 RESID 292 (V): -0.700 -1.110 ----- -3.035 -2.928 -0.856 RESID 293 (R): -1.429 -0.702 ----- -2.401 -2.999 -1.282 RESID 294 (S): -0.246 -0.177 ----- -3.331 -2.785 0.067 RESID 295 (L): 4.908 -1.315 ----- -2.917 -4.404 0.131 RESID 296 (L): 4.384 -0.521 ----- -1.640 -4.764 0.572 RESID 297 (Q): 2.806 -0.285 ----- -1.415 -3.728 -0.482 RESID 298 (A): -0.238 0.094 ----- -3.121 -2.640 -0.444 RESID 299 (C): 0.716 -0.170 ----- ----- ----- -0.444 RESID 300 (S): 2.401 ----- ----- ----- -2.805 0.875 RESID 301 (H): -0.156 -0.381 ----- -3.140 -5.046 -0.217 RESID 302 (D): 3.247 -0.144 ----- -3.207 -5.353 0.595 RESID 303 (P): ----- -0.397 ----- -2.313 -1.750 ----- RESID 304 (L): 0.375 0.308 ----- -4.804 -1.291 -0.063 RESID 305 (S): 4.864 ----- ----- ----- -1.479 -0.368 RESID 306 (P): ----- 0.013 ----- -3.411 -2.745 ----- RESID 307 (D): 1.927 -0.270 ----- -1.389 -3.020 0.062 RESID 308 (G): 0.842 ----- ----- -2.598 ----- 0.037 RESID 309 (L): 0.246 -0.349 ----- -1.992 -5.678 -0.312 RESID 310 (S): -1.050 -0.103 ----- -4.067 -2.798 -0.236 RESID 311 (E): 1.911 ----- ----- ----- -4.233 0.355 RESID 312 (Y): 3.640 0.143 ----- -1.343 -2.715 0.746 RESID 313 (Y): 0.811 -0.443 ----- -2.226 ----- -0.454 RESID 314 (F): 5.677 0.388 ----- -1.251 ----- 0.876 RESID 315 (K): 7.175 0.425 ----- -1.039 -4.802 0.195 RESID 316 (M): 3.949 ----- ----- ----- 0.299 0.417 RESID 317 (S): -0.895 0.262 ----- -4.650 0.061 0.492 RESID 318 (S): 2.096 ----- ----- ----- ----- 0.841 RESID 320 (R): -1.366 -0.300 ----- -4.213 -5.203 0.556 RESID 321 (M): 1.594 ----- ----- ----- -3.902 -0.633 RESID 322 (R): 4.989 ----- ----- ----- ----- -0.537 RESID 323 (C): 3.426 -0.463 ----- -2.362 -4.790 0.403 RESID 324 (K): 3.365 -0.244 ----- -2.965 -1.954 0.493 RESID 325 (E): 1.193 ----- ----- ----- -3.260 -0.031 RESID 326 (V): 5.735 0.209 ----- ----- -5.544 0.312 RESID 327 (Q): 1.506 ----- ----- ----- -3.329 0.862 RESID 328 (V): 2.863 ----- ----- ----- -6.055 0.161 RESID 329 (I): 2.707 0.489 ----- ----- -6.243 0.780 RESID 330 (P): ----- 0.488 ----- -2.453 ----- ----- RESID 331 (W): -3.191 ----- ----- ----- -0.255 2.113 RESID 332 (V): 2.234 0.166 ----- -3.805 -3.858 -0.267 RESID 333 (L): -3.628 -0.194 ----- -2.173 -4.465 -0.577 RESID 334 (A): 2.315 -0.094 ----- -1.817 -2.280 -0.488 RESID 335 (D): -1.391 0.135 ----- -3.061 ----- -0.578 RESID 336 (S): -0.468 ----- ----- ----- -4.048 0.043 RESID 337 (N): 0.312 -0.015 ----- -2.714 -0.084 -0.121 RESID 338 (F): 3.370 ----- ----- ----- -4.064 -0.075 RESID 339 (V): 7.094 -0.370 ----- -1.908 -4.409 0.382 RESID 340 (R): 2.922 -0.716 ----- -0.570 -1.618 -0.887 RESID 341 (S): -1.165 -0.018 ----- -3.465 -3.952 -0.079 RESID 342 (P): ----- -0.397 ----- -2.593 -2.666 ----- RESID 343 (S): -1.544 -0.518 ----- -1.994 -8.216 0.470 RESID 344 (Q): ----- -0.848 ----- -1.510 ----- ----- RESID 345 (R): 2.718 -0.396 ----- -2.860 -2.960 0.035 RESID 346 (L): 4.066 -0.338 ----- -3.931 -6.779 0.182 RESID 347 (D): -0.452 -1.126 ----- -3.723 -1.990 -0.749 RESID 348 (P): ----- -0.263 ----- -1.996 ----- ----- RESID 349 (S): 3.100 -0.191 ----- -2.045 ----- 0.505 RESID 350 (R): -1.089 -1.217 ----- -3.641 -4.205 -0.717 RESID 351 (T): 1.484 -0.816 ----- -1.143 -2.943 -1.340 RESID 352 (V): -1.425 0.333 ----- -3.742 -4.162 1.037 RESID 353 (F): 1.461 -0.302 ----- -3.265 -2.970 0.890 RESID 354 (V): 5.435 ----- ----- ----- -5.647 0.638 RESID 355 (G): 1.474 ----- ----- -4.741 ----- 0.086 RESID 356 (A): -1.676 -0.151 ----- -3.895 -3.679 -0.190 RESID 357 (L): -1.263 -1.463 ----- -0.079 -3.868 0.252 RESID 359 (G): 2.759 ----- ----- -2.103 ----- -1.178 RESID 360 (M): 2.502 ----- ----- ----- -3.948 3.077 RESID 361 (L): -7.421 ----- ----- ----- 0.155 -0.018 RESID 362 (N): -3.444 ----- ----- ----- -3.075 -0.829 RESID 363 (A): 0.086 ----- ----- ----- -4.203 0.048 RESID 364 (E): 1.542 -0.815 ----- -2.284 -4.165 -0.132 RESID 365 (A): -1.452 -0.728 ----- -2.145 -2.312 -0.028 RESID 366 (L): -2.139 -0.456 ----- -2.861 -2.746 -0.589 RESID 367 (A): -2.252 -0.477 ----- -2.387 -2.509 0.203 RESID 368 (A): -0.956 -0.360 ----- -2.648 -3.535 0.306 RESID 369 (I): 0.962 -1.134 ----- -3.805 -2.823 0.132 RESID 370 (L): -0.916 0.366 ----- 0.578 ----- -0.052 RESID 371 (N): 4.161 -0.463 ----- -0.503 ----- 0.569 RESID 372 (D): 2.252 -0.368 ----- -2.031 -3.835 0.694 RESID 373 (L): -1.391 -0.431 ----- -1.361 -3.658 -0.190 RESID 374 (F): 0.428 -0.600 ----- -1.072 ----- 0.765 RESID 375 (G): 3.260 ----- ----- -4.409 ----- 0.481 RESID 376 (G): -6.592 ----- ----- -0.934 ----- -0.143 RESID 377 (V): 1.339 -1.083 ----- 1.728 -6.050 -0.000 RESID 378 (V): 1.952 -0.225 ----- -3.265 -4.959 0.604 RESID 379 (Y): 4.743 0.634 ----- -3.855 -1.168 -0.291 RESID 380 (A): 1.027 -0.095 ----- -3.370 -0.970 -0.563 RESID 381 (G): -1.889 ----- ----- -2.654 ----- 0.188 RESID 382 (I): ----- -0.152 ----- -3.187 -2.352 ----- RESID 383 (D): 1.978 -0.517 ----- 1.920 -2.345 0.279 RESID 384 (T): -1.140 0.547 ----- -6.438 0.510 0.532 RESID 385 (D): 0.806 ----- ----- ----- -5.343 0.212 RESID 386 (K): ----- ----- ----- ----- -3.791 ----- RESID 387 (H): 1.382 -0.097 ----- -3.263 ----- -0.796 RESID 388 (K): 0.739 ----- ----- ----- -7.293 1.225 RESID 389 (Y): 5.172 ----- ----- ----- 3.922 0.198 RESID 390 (P): ----- ----- ----- ----- -2.726 ----- RESID 391 (I): -2.462 0.253 ----- -1.711 ----- -1.121 RESID 392 (G): 5.388 ----- ----- -2.151 ----- -0.362 RESID 393 (S): -1.651 -0.181 ----- -3.019 -0.778 -0.492 RESID 394 (G): 3.086 ----- ----- -2.840 ----- 0.922 RESID 395 (R): 3.371 0.105 ----- -3.750 -3.600 0.337 RESID 396 (V): 0.218 1.089 ----- -2.278 -3.098 -0.048 RESID 397 (T): -0.268 ----- ----- ----- -2.405 0.117 RESID 398 (F): 2.735 0.779 ----- -3.344 -0.757 0.393 RESID 399 (N): -0.675 ----- ----- ----- -4.575 0.723 RESID 400 (N): -5.833 -0.020 ----- -2.954 ----- -0.646 RESID 401 (Q): 1.311 ----- ----- ----- ----- 0.301 RESID 402 (R): 3.759 -0.227 ----- -1.155 -2.873 -0.503 RESID 403 (S): 3.420 0.123 ----- 0.156 ----- 1.234 RESID 404 (Y): -4.221 -0.696 ----- -3.665 ----- -1.408 RESID 405 (L): 2.417 -0.688 ----- -2.674 -1.971 0.693 RESID 406 (K): 2.078 -0.480 ----- -2.518 -2.374 0.631 RESID 407 (A): 2.672 -2.105 ----- -3.303 -2.965 -0.147 RESID 408 (V): 1.949 -0.965 ----- -1.628 -3.139 0.131 RESID 409 (S): -0.432 -0.509 ----- -0.509 -3.751 -0.142 RESID 410 (A): 0.137 -0.269 ----- -0.546 -3.599 -0.173 RESID 411 (A): -5.633 -0.201 ----- 0.456 -2.289 -0.873 RESID 412 (F): 2.831 -0.121 ----- -3.323 -2.623 1.336 RESID 413 (V): -0.804 ----- ----- ----- -2.181 0.294 RESID 414 (E): 7.555 0.706 ----- -2.202 -3.526 1.022 RESID 415 (I): 4.487 ----- ----- ----- -2.220 0.301 RESID 416 (K): -0.751 -0.008 ----- -2.241 -3.490 0.411 RESID 417 (T): -1.932 0.089 ----- -3.981 -1.550 -0.597 RESID 418 (T): -2.073 -0.534 ----- -2.594 -2.780 0.181 RESID 419 (K): -3.550 -0.166 ----- -3.387 -3.877 -0.711 RESID 420 (F): -3.838 0.057 ----- -2.828 -5.102 -1.226 RESID 421 (T): -4.865 -0.025 ----- -3.406 -1.919 0.411 RESID 422 (K): -0.158 ----- ----- ----- -1.520 0.900 RESID 423 (K): 7.155 -0.010 ----- -1.508 -4.870 0.219 RESID 424 (V): 7.039 0.126 ----- -3.388 -5.780 1.278 RESID 425 (Q): 0.305 -0.607 ----- -2.545 -4.332 -0.480 RESID 426 (I): -2.037 ----- ----- ----- -3.335 -0.302 RESID 427 (D): 0.424 0.125 ----- -3.139 -1.832 0.242 DATA CS_STAT_INFO N RMS: 3.631 ppm Count: 188 Average Difference: -1.079 +/- 3.477 ppm DATA CS_STAT_INFO HA RMS: 0.531 ppm Count: 169 Average Difference: 0.214 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.985 ppm Count: 146 Average Difference: 2.548 +/- 1.560 ppm DATA CS_STAT_INFO CB RMS: 3.548 ppm Count: 160 Average Difference: 3.050 +/- 1.819 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 188 Average Difference: -0.090 +/- 0.705 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 115.220 3.644 RESID 219 (T): HA 5.281 5.281 4.465 0.816 RESID 219 (T): CA 58.257 58.257 62.996 -4.739 RESID 219 (T): CB 68.621 68.621 67.822 0.799 RESID 219 (T): H 8.401 8.401 8.311 0.090 RESID 220 (W): N 127.537 127.537 119.331 8.206 RESID 220 (W): CB 30.305 30.305 28.888 1.417 RESID 220 (W): H 9.110 9.110 8.190 0.920 RESID 221 (S): N 122.817 122.817 115.398 7.419 RESID 221 (S): HA 4.918 4.918 3.359 1.559 RESID 221 (S): CA 52.565 52.565 58.991 -6.426 RESID 221 (S): CB 61.639 61.639 63.125 -1.486 RESID 221 (S): H 7.608 7.608 7.663 -0.055 RESID 222 (G): N 110.307 110.307 112.297 -1.990 RESID 222 (G): CA 42.022 42.022 44.985 -2.963 RESID 222 (G): H 5.867 5.867 8.397 -2.530 RESID 223 (Q): N 120.227 120.227 117.626 2.601 RESID 223 (Q): HA 4.436 4.436 4.290 0.146 RESID 223 (Q): CA 51.100 51.100 54.677 -3.577 RESID 223 (Q): CB 27.570 27.570 29.140 -1.570 RESID 223 (Q): H 8.123 8.123 7.316 0.807 RESID 224 (L): N 125.745 125.745 122.027 3.718 RESID 224 (L): HA 4.467 4.467 4.500 -0.033 RESID 224 (L): CA 50.060 50.060 56.338 -6.278 RESID 224 (L): CB 36.893 36.893 40.361 -3.468 RESID 224 (L): H 8.683 8.683 7.983 0.700 RESID 225 (P): HA 4.277 4.277 4.579 -0.302 RESID 225 (P): CA 59.348 59.348 61.212 -1.864 RESID 225 (P): CB 31.332 31.332 30.919 0.413 RESID 226 (P): HA 4.212 4.212 4.375 -0.163 RESID 226 (P): CA 59.552 59.552 63.268 -3.716 RESID 226 (P): CB 28.575 28.575 32.246 -3.671 RESID 227 (R): N 122.257 122.257 117.506 4.751 RESID 227 (R): HA 4.026 4.026 4.230 -0.204 RESID 227 (R): CA 51.800 51.800 56.789 -4.989 RESID 227 (R): CB 27.425 27.425 27.820 -0.395 RESID 227 (R): H 8.242 8.242 8.462 -0.220 RESID 228 (N): N 122.350 122.350 115.789 6.561 RESID 228 (N): CB 36.230 36.230 39.104 -2.874 RESID 228 (N): H 8.118 8.118 8.441 -0.323 RESID 229 (Y): N 121.595 121.595 117.402 4.193 RESID 229 (Y): CB 36.457 36.457 38.575 -2.118 RESID 229 (Y): H 7.980 7.980 8.040 -0.060 RESID 230 (K): N 124.331 124.331 123.203 1.128 RESID 230 (K): H 8.493 8.493 8.629 -0.136 RESID 231 (N): CB 35.391 35.391 38.215 -2.824 RESID 232 (P): HA 3.959 3.959 4.564 -0.605 RESID 232 (P): CA 60.032 60.032 62.905 -2.873 RESID 233 (I): N 121.736 121.736 119.880 1.856 RESID 233 (I): HA 3.975 3.975 3.929 0.046 RESID 233 (I): CA 56.870 56.870 58.993 -2.123 RESID 233 (I): CB 36.395 36.395 41.450 -5.056 RESID 233 (I): H 7.109 7.109 7.942 -0.833 RESID 234 (Y): N 127.901 127.901 122.937 4.964 RESID 234 (Y): HA 5.062 5.062 5.522 -0.460 RESID 234 (Y): CA 55.705 55.705 56.670 -0.965 RESID 234 (Y): CB 37.805 37.805 40.814 -3.009 RESID 234 (Y): H 9.341 9.341 8.325 1.016 RESID 235 (S): N 111.601 111.601 116.094 -4.493 RESID 235 (S): H 8.721 8.721 9.072 -0.351 RESID 236 (C): N 124.914 124.914 118.566 6.348 RESID 236 (C): HA 4.154 4.154 4.686 -0.532 RESID 236 (C): CA 59.700 59.700 57.246 2.454 RESID 236 (C): CB 24.610 24.610 30.462 -5.852 RESID 236 (C): H 8.971 8.971 7.526 1.445 RESID 237 (K): N 122.800 122.800 121.613 1.187 RESID 237 (K): HA 4.304 4.304 4.200 0.104 RESID 237 (K): CA 51.609 51.609 56.691 -5.082 RESID 237 (K): H 8.362 8.362 8.223 0.139 RESID 238 (V): N 121.559 121.559 117.168 4.391 RESID 238 (V): HA 5.234 5.234 4.451 0.783 RESID 238 (V): CB 33.107 33.107 34.643 -1.536 RESID 238 (V): H 8.880 8.880 7.537 1.343 RESID 239 (F): N 127.003 127.003 128.384 -1.381 RESID 239 (F): H 7.406 7.406 8.548 -1.142 RESID 240 (L): N 128.555 128.555 129.295 -0.740 RESID 240 (L): HA 5.143 5.143 5.299 -0.156 RESID 240 (L): CA 49.556 49.556 53.863 -4.307 RESID 240 (L): CB 41.336 41.336 45.927 -4.591 RESID 240 (L): H 8.131 8.131 7.675 0.456 RESID 241 (G): N 108.779 108.779 111.051 -2.272 RESID 241 (G): CA 41.260 41.260 45.105 -3.845 RESID 241 (G): H 9.078 9.078 8.270 0.808 RESID 242 (G): N 112.950 112.950 108.685 4.265 RESID 242 (G): CA 43.174 43.174 45.861 -2.687 RESID 242 (G): H 8.119 8.119 8.220 -0.101 RESID 243 (V): N 114.959 114.959 117.961 -3.002 RESID 243 (V): HA 3.950 3.950 4.629 -0.679 RESID 243 (V): CA 56.800 56.800 58.686 -1.886 RESID 243 (V): CB 28.034 28.034 31.360 -3.325 RESID 243 (V): H 7.480 7.480 7.472 0.008 RESID 244 (P): HA 3.801 3.801 4.447 -0.646 RESID 244 (P): CA 60.448 60.448 65.118 -4.670 RESID 245 (W): N 122.449 122.449 117.415 5.034 RESID 245 (W): HA 4.232 4.232 4.711 -0.479 RESID 245 (W): CA 55.336 55.336 56.441 -1.105 RESID 245 (W): CB 25.386 25.386 29.230 -3.844 RESID 245 (W): H 7.847 7.847 7.061 0.786 RESID 246 (D): N 116.494 116.494 119.925 -3.431 RESID 246 (D): HA 4.313 4.313 4.167 0.146 RESID 246 (D): CA 49.500 49.500 54.468 -4.968 RESID 246 (D): CB 35.471 35.471 39.978 -4.508 RESID 246 (D): H 7.953 7.953 8.091 -0.138 RESID 247 (I): N 122.767 122.767 111.661 11.106 RESID 247 (I): HA 4.058 4.058 4.187 -0.129 RESID 247 (I): CA 56.600 56.600 63.060 -6.460 RESID 247 (I): CB 36.332 36.332 37.914 -1.582 RESID 247 (I): H 7.077 7.077 8.181 -1.104 RESID 248 (T): N 112.724 112.724 114.818 -2.094 RESID 248 (T): H 7.198 7.198 7.711 -0.513 RESID 249 (E): N 122.618 122.618 127.517 -4.899 RESID 249 (E): HA 3.882 3.882 4.281 -0.399 RESID 249 (E): CA 58.000 58.000 57.748 0.252 RESID 249 (E): CB 27.030 27.030 28.863 -1.833 RESID 249 (E): H 9.308 9.308 8.801 0.507 RESID 250 (A): N 120.000 120.000 121.909 -1.909 RESID 250 (A): HA 4.008 4.008 4.134 -0.126 RESID 250 (A): CA 52.000 52.000 54.014 -2.014 RESID 250 (A): CB 15.057 15.057 18.264 -3.207 RESID 250 (A): H 8.484 8.484 8.270 0.214 RESID 251 (G): N 107.042 107.042 107.337 -0.295 RESID 251 (G): CA 44.257 44.257 46.480 -2.223 RESID 251 (G): H 7.841 7.841 7.579 0.262 RESID 252 (L): N 124.962 124.962 123.273 1.689 RESID 252 (L): HA 3.997 3.997 4.098 -0.101 RESID 252 (L): CA 55.660 55.660 57.421 -1.761 RESID 252 (L): CB 39.869 39.869 42.187 -2.318 RESID 252 (L): H 8.097 8.097 7.554 0.543 RESID 253 (V): N 121.233 121.233 118.095 3.138 RESID 253 (V): HA 3.403 3.403 3.231 0.172 RESID 253 (V): CA 64.418 64.418 66.387 -1.969 RESID 253 (V): CB 28.637 28.637 31.381 -2.744 RESID 253 (V): H 8.739 8.739 8.351 0.388 RESID 254 (N): N 116.255 116.255 116.275 -0.020 RESID 254 (N): HA 4.215 4.215 4.553 -0.338 RESID 254 (N): CA 53.200 53.200 55.192 -1.992 RESID 254 (N): CB 35.334 35.334 37.987 -2.653 RESID 254 (N): H 8.414 8.414 7.785 0.629 RESID 255 (T): N 115.375 115.375 116.075 -0.700 RESID 255 (T): HA 3.776 3.776 4.330 -0.554 RESID 255 (T): CA 63.571 63.571 64.553 -0.982 RESID 255 (T): CB 66.152 66.152 69.921 -3.769 RESID 255 (T): H 7.546 7.546 7.391 0.155 RESID 256 (F): N 115.027 115.027 118.113 -3.086 RESID 256 (F): CB 37.505 37.505 39.484 -1.979 RESID 256 (F): H 7.652 7.652 7.425 0.227 RESID 257 (R): N 121.388 121.388 121.715 -0.327 RESID 257 (R): HA 4.641 4.641 3.772 0.869 RESID 257 (R): CB 25.500 25.500 31.402 -5.902 RESID 257 (R): H 8.636 8.636 8.109 0.527 RESID 258 (V): N 116.444 116.444 119.452 -3.008 RESID 258 (V): HA 3.741 3.741 3.770 -0.029 RESID 258 (V): CA 60.412 60.412 64.876 -4.464 RESID 258 (V): CB 27.681 27.681 30.357 -2.675 RESID 258 (V): H 6.779 6.779 8.088 -1.309 RESID 259 (F): N 119.712 119.712 115.866 3.846 RESID 259 (F): HA 4.460 4.460 4.776 -0.316 RESID 259 (F): CB 35.648 35.648 37.834 -2.186 RESID 259 (F): H 7.583 7.583 6.835 0.748 RESID 260 (G): N 110.209 110.209 108.914 1.295 RESID 260 (G): CA 41.405 41.405 46.005 -4.600 RESID 260 (G): H 7.589 7.589 7.927 -0.338 RESID 261 (S): N 113.085 113.085 114.225 -1.140 RESID 261 (S): HA 4.257 4.257 4.625 -0.368 RESID 261 (S): CA 57.130 57.130 57.098 0.032 RESID 261 (S): CB 60.391 60.391 63.038 -2.647 RESID 261 (S): H 8.002 8.002 8.175 -0.173 RESID 262 (L): N 124.036 124.036 117.799 6.237 RESID 262 (L): CB 41.152 41.152 45.525 -4.372 RESID 262 (L): H 8.232 8.232 7.551 0.681 RESID 263 (S): N 114.139 114.139 114.232 -0.093 RESID 263 (S): HA 4.404 4.404 4.755 -0.351 RESID 263 (S): CA 54.057 54.057 57.669 -3.612 RESID 263 (S): CB 62.986 62.986 66.265 -3.279 RESID 263 (S): H 8.018 8.018 8.776 -0.758 RESID 264 (V): N 120.516 120.516 120.517 -0.001 RESID 264 (V): HA 4.607 4.607 4.181 0.426 RESID 264 (V): CB 31.290 31.290 34.367 -3.077 RESID 264 (V): H 8.483 8.483 8.311 0.172 RESID 265 (E): N 124.416 124.416 124.016 0.400 RESID 265 (E): HA 4.359 4.359 4.647 -0.288 RESID 265 (E): CA 51.600 51.600 54.575 -2.974 RESID 265 (E): CB 31.000 31.000 33.135 -2.135 RESID 265 (E): H 8.766 8.766 8.280 0.486 RESID 268 (G): N 111.903 111.903 105.783 6.120 RESID 268 (G): H 8.817 8.817 7.930 0.887 RESID 269 (K): N 125.582 125.582 121.462 4.120 RESID 269 (K): HA 3.926 3.926 4.419 -0.493 RESID 269 (K): CA 55.757 55.757 55.217 0.540 RESID 269 (K): H 7.822 7.822 7.582 0.240 RESID 270 (D): N 116.649 116.649 123.641 -6.992 RESID 270 (D): HA 4.444 4.444 4.506 -0.062 RESID 270 (D): CA 50.535 50.535 53.601 -3.066 RESID 270 (D): CB 37.500 37.500 43.249 -5.749 RESID 270 (D): H 8.057 8.057 8.101 -0.044 RESID 271 (G): N 109.457 109.457 109.906 -0.449 RESID 271 (G): CA 43.301 43.301 44.821 -1.520 RESID 271 (G): H 7.676 7.676 7.911 -0.235 RESID 272 (K): N 125.251 125.251 117.615 7.636 RESID 272 (K): HA 3.957 3.957 3.947 0.010 RESID 272 (K): CA 54.500 54.500 57.329 -2.829 RESID 272 (K): CB 30.225 30.225 32.717 -2.492 RESID 272 (K): H 8.541 8.541 8.198 0.343 RESID 273 (H): N 117.100 117.100 117.609 -0.509 RESID 273 (H): HA 5.104 5.104 4.794 0.310 RESID 273 (H): CA 50.422 50.422 54.105 -3.683 RESID 273 (H): CB 27.157 27.157 30.230 -3.073 RESID 273 (H): H 8.300 8.300 7.805 0.495 RESID 274 (P): CB 29.097 29.097 32.098 -3.001 RESID 275 (R): N 119.291 119.291 116.210 3.081 RESID 275 (R): HA 4.483 4.483 4.078 0.405 RESID 275 (R): CB 28.772 28.772 27.805 0.967 RESID 275 (R): H 8.462 8.462 8.402 0.060 RESID 276 (C): N 118.200 118.200 117.578 0.622 RESID 276 (C): CB 26.419 26.419 29.376 -2.957 RESID 276 (C): H 7.761 7.761 7.675 0.086 RESID 277 (P): HA 4.109 4.109 4.611 -0.502 RESID 277 (P): CA 60.725 60.725 62.188 -1.463 RESID 279 (K): N 118.721 118.721 117.808 0.913 RESID 279 (K): CB 30.831 30.831 34.467 -3.636 RESID 279 (K): H 7.631 7.631 7.430 0.201 RESID 280 (G): N 107.027 107.027 107.909 -0.882 RESID 280 (G): H 7.666 7.666 8.664 -0.998 RESID 281 (Y): N 116.436 116.436 115.744 0.692 RESID 281 (Y): HA 5.322 5.322 4.673 0.649 RESID 281 (Y): CA 52.118 52.118 55.806 -3.688 RESID 281 (Y): CB 38.957 38.957 40.751 -1.794 RESID 281 (Y): H 6.933 6.933 7.073 -0.140 RESID 282 (V): N 113.158 113.158 112.435 0.723 RESID 282 (V): CB 32.278 32.278 34.168 -1.890 RESID 282 (V): H 8.070 8.070 8.434 -0.364 RESID 283 (Y): N 117.748 117.748 116.565 1.183 RESID 283 (Y): CB 38.000 38.000 41.284 -3.284 RESID 283 (Y): H 8.730 8.730 7.515 1.215 RESID 284 (L): N 120.239 120.239 119.801 0.438 RESID 284 (L): CB 39.032 39.032 45.535 -6.503 RESID 284 (L): H 8.609 8.609 8.125 0.484 RESID 285 (V): N 122.272 122.272 116.307 5.965 RESID 285 (V): HA 3.995 3.995 4.307 -0.312 RESID 285 (V): CA 58.300 58.300 61.115 -2.815 RESID 285 (V): CB 28.109 28.109 32.149 -4.040 RESID 285 (V): H 8.476 8.476 8.088 0.388 RESID 286 (F): N 128.522 128.522 123.042 5.480 RESID 286 (F): CB 36.752 36.752 40.517 -3.765 RESID 286 (F): H 8.632 8.632 8.217 0.415 RESID 287 (E): N 120.283 120.283 120.068 0.215 RESID 287 (E): HA 3.922 3.922 4.237 -0.315 RESID 287 (E): CA 56.105 56.105 56.616 -0.511 RESID 287 (E): CB 27.479 27.479 29.978 -2.499 RESID 287 (E): H 7.759 7.759 8.490 -0.731 RESID 288 (L): N 116.969 116.969 126.735 -9.766 RESID 288 (L): HA 4.698 4.698 4.274 0.424 RESID 288 (L): CB 42.332 42.332 41.510 0.822 RESID 288 (L): H 8.334 8.334 8.716 -0.382 RESID 289 (E): N 126.093 126.093 114.943 11.150 RESID 289 (E): HA 3.700 3.700 4.476 -0.776 RESID 289 (E): CA 57.392 57.392 57.425 -0.033 RESID 289 (E): CB 25.459 25.459 30.568 -5.109 RESID 289 (E): H 8.531 8.531 8.282 0.249 RESID 290 (K): N 117.668 117.668 119.363 -1.695 RESID 290 (K): HA 3.767 3.767 4.131 -0.364 RESID 290 (K): CA 55.988 55.988 59.416 -3.428 RESID 290 (K): CB 28.619 28.619 32.225 -3.606 RESID 290 (K): H 8.156 8.156 8.300 -0.144 RESID 291 (S): N 116.698 116.698 116.200 0.498 RESID 291 (S): HA 3.907 3.907 3.811 0.096 RESID 291 (S): CA 58.720 58.720 61.273 -2.553 RESID 291 (S): CB 60.000 60.000 62.102 -2.103 RESID 291 (S): H 7.469 7.469 7.619 -0.150 RESID 292 (V): N 121.069 121.069 120.635 0.434 RESID 292 (V): HA 2.578 2.578 2.920 -0.342 RESID 292 (V): CA 63.360 63.360 65.864 -2.504 RESID 292 (V): CB 28.330 28.330 30.728 -2.398 RESID 292 (V): H 6.979 6.979 6.909 0.070 RESID 293 (R): N 117.043 117.043 117.636 -0.593 RESID 293 (R): HA 3.327 3.327 4.089 -0.762 RESID 293 (R): CA 57.064 57.064 58.958 -1.894 RESID 293 (R): CB 26.557 26.557 29.727 -3.170 RESID 293 (R): H 6.697 6.697 7.528 -0.831 RESID 294 (S): N 115.787 115.787 116.303 -0.516 RESID 294 (S): HA 4.024 4.024 4.199 -0.175 RESID 294 (S): CA 58.715 58.715 61.725 -3.010 RESID 294 (S): CB 59.891 59.891 62.770 -2.879 RESID 294 (S): H 7.754 7.754 7.443 0.311 RESID 295 (L): N 125.452 125.452 121.168 4.284 RESID 295 (L): HA 2.587 2.587 3.887 -1.300 RESID 295 (L): CA 54.505 54.505 57.475 -2.970 RESID 295 (L): CB 37.195 37.195 41.663 -4.468 RESID 295 (L): H 7.498 7.498 7.208 0.290 RESID 296 (L): N 117.897 117.897 111.601 6.296 RESID 296 (L): HA 3.615 3.615 4.519 -0.904 RESID 296 (L): CA 55.000 55.000 55.383 -0.383 RESID 296 (L): CB 36.579 36.579 40.849 -4.270 RESID 296 (L): H 7.912 7.912 7.206 0.706 RESID 297 (Q): N 117.700 117.700 116.705 0.995 RESID 297 (Q): HA 4.035 4.035 4.443 -0.408 RESID 297 (Q): CA 55.067 55.067 56.299 -1.232 RESID 297 (Q): CB 25.551 25.551 30.110 -4.559 RESID 297 (Q): H 7.425 7.425 7.583 -0.158 RESID 298 (A): N 121.364 121.364 121.874 -0.510 RESID 298 (A): HA 4.517 4.517 4.418 0.099 RESID 298 (A): CA 49.605 49.605 53.162 -3.557 RESID 298 (A): CB 17.166 17.166 19.461 -2.295 RESID 298 (A): H 7.457 7.457 7.838 -0.381 RESID 299 (C): N 117.683 117.683 116.761 0.922 RESID 299 (C): HA 4.891 4.891 4.918 -0.027 RESID 299 (C): H 7.300 7.300 7.706 -0.406 RESID 300 (S): N 118.007 118.007 115.277 2.730 RESID 300 (S): CB 61.478 61.478 65.091 -3.613 RESID 300 (S): H 9.383 9.383 8.280 1.103 RESID 301 (H): N 120.843 120.843 121.322 -0.479 RESID 301 (H): HA 4.989 4.989 4.667 0.322 RESID 301 (H): CA 52.766 52.766 55.895 -3.129 RESID 301 (H): CB 28.152 28.152 32.520 -4.368 RESID 301 (H): H 8.381 8.381 8.620 -0.239 RESID 302 (D): N 125.287 125.287 122.427 2.860 RESID 302 (D): HA 4.817 4.817 4.651 0.166 RESID 302 (D): CA 48.413 48.413 52.384 -3.971 RESID 302 (D): CB 38.405 38.405 42.850 -4.445 RESID 302 (D): H 8.505 8.505 7.617 0.888 RESID 303 (P): HA 4.278 4.278 4.345 -0.067 RESID 303 (P): CA 60.652 60.652 63.136 -2.485 RESID 303 (P): CB 29.066 29.066 31.128 -2.062 RESID 304 (L): N 120.962 120.962 118.961 2.001 RESID 304 (L): HA 4.224 4.224 4.383 -0.159 RESID 304 (L): CA 51.800 51.800 54.024 -2.224 RESID 304 (L): CB 38.729 38.729 41.913 -3.184 RESID 304 (L): H 8.142 8.142 7.576 0.566 RESID 305 (S): N 117.041 117.041 114.435 2.606 RESID 305 (S): CB 60.600 60.600 62.916 -2.317 RESID 305 (S): H 7.552 7.552 7.988 -0.436 RESID 306 (P): HA 4.289 4.289 4.500 -0.211 RESID 306 (P): CA 61.348 61.348 64.458 -3.110 RESID 306 (P): CB 28.936 28.936 32.316 -3.381 RESID 307 (D): N 117.212 117.212 116.675 0.537 RESID 307 (D): HA 4.448 4.448 4.612 -0.164 RESID 307 (D): CA 51.351 51.351 54.552 -3.201 RESID 307 (D): CB 38.105 38.105 41.291 -3.186 RESID 307 (D): H 7.952 7.952 7.841 0.111 RESID 308 (G): N 108.572 108.572 109.050 -0.478 RESID 308 (G): CA 43.120 43.120 44.955 -1.835 RESID 308 (G): H 7.953 7.953 7.980 -0.027 RESID 309 (L): N 121.447 121.447 117.206 4.241 RESID 309 (L): HA 4.311 4.311 4.810 -0.499 RESID 309 (L): CA 51.650 51.650 55.139 -3.489 RESID 309 (L): CB 39.532 39.532 42.518 -2.986 RESID 309 (L): H 7.780 7.780 8.572 -0.792 RESID 310 (S): N 116.971 116.971 111.012 5.959 RESID 310 (S): HA 4.406 4.406 4.568 -0.162 RESID 310 (S): CA 55.048 55.048 57.469 -2.421 RESID 310 (S): CB 61.180 61.180 64.618 -3.438 RESID 310 (S): H 8.039 8.039 7.392 0.647 RESID 311 (E): N 122.896 122.896 120.260 2.636 RESID 311 (E): CB 29.305 29.305 32.176 -2.871 RESID 311 (E): H 8.209 8.209 8.150 0.059 RESID 312 (Y): N 122.736 122.736 121.226 1.510 RESID 312 (Y): HA 5.114 5.114 4.880 0.234 RESID 312 (Y): CA 54.166 54.166 56.815 -2.649 RESID 312 (Y): CB 37.905 37.905 40.799 -2.894 RESID 312 (Y): H 8.540 8.540 8.370 0.170 RESID 313 (Y): N 118.915 118.915 120.463 -1.548 RESID 313 (Y): HA 5.110 5.110 5.507 -0.397 RESID 313 (Y): CA 54.492 54.492 56.613 -2.121 RESID 313 (Y): H 8.616 8.616 8.576 0.040 RESID 314 (F): N 125.367 125.367 120.861 4.506 RESID 314 (F): HA 5.546 5.546 5.030 0.516 RESID 314 (F): CA 54.083 54.083 56.081 -1.998 RESID 314 (F): H 9.480 9.480 9.011 0.469 RESID 315 (K): N 127.412 127.412 122.103 5.309 RESID 315 (K): HA 4.969 4.969 4.437 0.532 RESID 315 (K): CA 53.717 53.717 54.927 -1.210 RESID 315 (K): CB 30.210 30.210 34.931 -4.721 RESID 315 (K): H 7.404 7.404 7.351 0.053 RESID 316 (M): N 122.537 122.537 117.384 5.153 RESID 316 (M): CB 33.595 33.595 33.348 0.247 RESID 316 (M): H 8.668 8.668 8.260 0.408 RESID 317 (S): N 115.991 115.991 115.419 0.572 RESID 317 (S): HA 4.811 4.811 4.746 0.065 RESID 317 (S): CA 54.400 54.400 57.282 -2.882 RESID 317 (S): CB 62.700 62.700 64.253 -1.553 RESID 317 (S): H 8.261 8.261 7.739 0.522 RESID 318 (S): N 119.351 119.351 120.313 -0.962 RESID 318 (S): H 8.712 8.712 8.795 -0.083 RESID 320 (R): N 116.241 116.241 120.642 -4.401 RESID 320 (R): HA 4.173 4.173 4.328 -0.155 RESID 320 (R): CA 53.343 53.343 57.465 -4.122 RESID 320 (R): CB 26.678 26.678 31.242 -4.564 RESID 320 (R): H 8.467 8.467 8.206 0.261 RESID 321 (M): N 119.464 119.464 116.275 3.189 RESID 321 (M): CB 30.305 30.305 34.970 -4.665 RESID 321 (M): H 7.657 7.657 7.623 0.034 RESID 322 (R): N 123.100 123.100 121.301 1.799 RESID 322 (R): H 8.239 8.239 8.498 -0.259 RESID 323 (C): N 119.900 119.900 118.040 1.860 RESID 323 (C): HA 4.062 4.062 4.847 -0.785 RESID 323 (C): CA 55.848 55.848 56.050 -0.202 RESID 323 (C): CB 24.344 24.344 31.309 -6.965 RESID 323 (C): H 8.335 8.335 7.465 0.870 RESID 324 (K): N 126.400 126.400 119.020 7.380 RESID 324 (K): HA 4.339 4.339 4.763 -0.424 RESID 324 (K): CA 51.770 51.770 55.265 -3.495 RESID 324 (K): CB 31.952 31.952 33.903 -1.951 RESID 324 (K): H 8.687 8.687 8.515 0.172 RESID 325 (E): N 126.339 126.339 120.642 5.697 RESID 325 (E): CB 27.457 27.457 29.976 -2.519 RESID 325 (E): H 8.612 8.612 8.354 0.258 RESID 326 (V): N 124.540 124.540 120.240 4.300 RESID 326 (V): HA 4.598 4.598 4.559 0.039 RESID 326 (V): CB 31.062 31.062 35.510 -4.448 RESID 326 (V): H 9.125 9.125 8.700 0.425 RESID 327 (Q): N 126.554 126.554 124.961 1.593 RESID 327 (Q): CB 26.648 26.648 30.729 -4.081 RESID 327 (Q): H 8.843 8.843 8.273 0.570 RESID 328 (V): N 128.378 128.378 120.102 8.276 RESID 328 (V): CB 28.740 28.740 35.912 -7.172 RESID 328 (V): H 8.404 8.404 8.888 -0.484 RESID 329 (I): N 127.033 127.033 122.305 4.728 RESID 329 (I): HA 5.034 5.034 4.551 0.483 RESID 329 (I): CB 35.900 35.900 41.194 -5.294 RESID 329 (I): H 9.475 9.475 9.246 0.229 RESID 330 (P): HA 5.209 5.209 4.666 0.543 RESID 330 (P): CA 59.600 59.600 62.059 -2.459 RESID 331 (W): N 120.805 120.805 121.939 -1.134 RESID 331 (W): CB 29.589 29.589 30.262 -0.673 RESID 331 (W): H 10.250 10.250 8.223 2.027 RESID 332 (V): N 130.500 130.500 126.829 3.671 RESID 332 (V): HA 4.886 4.886 4.849 0.037 RESID 332 (V): CA 57.871 57.871 60.578 -2.707 RESID 332 (V): CB 28.900 28.900 33.669 -4.769 RESID 332 (V): H 7.842 7.842 8.349 -0.507 RESID 333 (L): N 125.955 125.955 127.858 -1.903 RESID 333 (L): HA 4.080 4.080 4.231 -0.151 RESID 333 (L): CA 55.500 55.500 57.787 -2.287 RESID 333 (L): CB 37.573 37.573 41.616 -4.043 RESID 333 (L): H 8.452 8.452 9.100 -0.648 RESID 334 (A): N 120.741 120.741 119.557 1.184 RESID 334 (A): HA 4.096 4.096 4.158 -0.062 RESID 334 (A): CA 51.210 51.210 53.504 -2.294 RESID 334 (A): CB 15.908 15.908 18.387 -2.478 RESID 334 (A): H 7.952 7.952 8.468 -0.516 RESID 335 (D): N 116.263 116.263 115.794 0.469 RESID 335 (D): HA 4.921 4.921 4.896 0.025 RESID 335 (D): CA 52.320 52.320 54.735 -2.415 RESID 335 (D): H 7.677 7.677 8.246 -0.569 RESID 336 (S): N 113.949 113.949 114.059 -0.110 RESID 336 (S): CB 61.415 61.415 65.188 -3.773 RESID 336 (S): H 7.891 7.891 8.253 -0.362 RESID 337 (N): N 117.100 117.100 117.858 -0.758 RESID 337 (N): HA 5.250 5.250 5.216 0.034 RESID 337 (N): CA 50.433 50.433 52.770 -2.337 RESID 337 (N): CB 41.491 41.491 41.588 -0.097 RESID 337 (N): H 7.434 7.434 7.840 -0.406 RESID 338 (F): N 121.800 121.800 118.595 3.205 RESID 338 (F): CB 38.609 38.609 43.155 -4.546 RESID 338 (F): H 8.619 8.619 8.700 -0.081 RESID 339 (V): N 127.256 127.256 123.693 3.563 RESID 339 (V): HA 4.056 4.056 4.102 -0.046 RESID 339 (V): CA 57.700 57.700 60.486 -2.785 RESID 339 (V): CB 30.120 30.120 33.370 -3.251 RESID 339 (V): H 7.764 7.764 7.413 0.351 RESID 340 (R): N 126.521 126.521 125.715 0.806 RESID 340 (R): HA 3.806 3.806 4.314 -0.508 RESID 340 (R): CA 54.556 54.556 56.155 -1.599 RESID 340 (R): CB 28.252 28.252 30.671 -2.419 RESID 340 (R): H 7.732 7.732 8.372 -0.640 RESID 341 (S): N 112.448 112.448 112.593 -0.145 RESID 341 (S): HA 4.809 4.809 4.813 -0.004 RESID 341 (S): CA 51.743 51.743 55.292 -3.549 RESID 341 (S): CB 61.450 61.450 64.977 -3.527 RESID 341 (S): H 7.501 7.501 7.358 0.143 RESID 342 (P): HA 4.146 4.146 4.464 -0.318 RESID 342 (P): CA 60.820 60.820 63.756 -2.936 RESID 342 (P): CB 29.078 29.078 31.945 -2.867 RESID 343 (S): N 113.854 113.854 113.067 0.787 RESID 343 (S): HA 4.182 4.182 4.569 -0.387 RESID 343 (S): CA 55.912 55.912 58.744 -2.832 RESID 343 (S): CB 57.500 57.500 63.391 -5.891 RESID 343 (S): H 8.012 8.012 7.639 0.373 RESID 344 (Q): HA 3.729 3.729 4.710 -0.981 RESID 344 (Q): CA 54.023 54.023 55.435 -1.412 RESID 345 (R): N 122.400 122.400 120.869 1.531 RESID 345 (R): HA 4.128 4.128 4.821 -0.693 RESID 345 (R): CA 52.652 52.652 54.926 -2.274 RESID 345 (R): CB 28.152 28.152 31.941 -3.789 RESID 345 (R): H 8.146 8.146 8.495 -0.348 RESID 346 (L): N 126.187 126.187 120.719 5.468 RESID 346 (L): HA 4.087 4.087 4.293 -0.206 RESID 346 (L): CA 50.752 50.752 54.372 -3.620 RESID 346 (L): CB 37.727 37.727 41.681 -3.954 RESID 346 (L): H 8.394 8.394 8.153 0.241 RESID 347 (D): N 125.035 125.035 120.164 4.871 RESID 347 (D): HA 3.891 3.891 5.046 -1.155 RESID 347 (D): CA 48.457 48.457 52.142 -3.685 RESID 347 (D): CB 39.439 39.439 42.500 -3.061 RESID 347 (D): H 7.647 7.647 8.419 -0.772 RESID 348 (P): HA 4.007 4.007 4.404 -0.397 RESID 348 (P): CA 62.347 62.347 63.578 -1.231 RESID 349 (S): N 113.510 113.510 116.134 -2.624 RESID 349 (S): HA 4.175 4.175 4.058 0.117 RESID 349 (S): CA 57.172 57.172 59.240 -2.068 RESID 349 (S): H 8.291 8.291 8.691 -0.400 RESID 350 (R): N 120.040 120.040 121.203 -1.163 RESID 350 (R): HA 3.622 3.622 4.627 -1.005 RESID 350 (R): CA 51.600 51.600 55.734 -4.134 RESID 350 (R): CB 27.914 27.914 31.664 -3.750 RESID 350 (R): H 7.203 7.203 7.792 -0.589 RESID 351 (T): N 118.200 118.200 113.966 4.234 RESID 351 (T): HA 4.510 4.510 5.095 -0.585 RESID 351 (T): CA 58.805 58.805 59.678 -0.873 RESID 351 (T): CB 67.675 67.675 72.100 -4.425 RESID 351 (T): H 7.157 7.157 7.852 -0.695 RESID 352 (V): N 118.051 118.051 113.901 4.150 RESID 352 (V): HA 5.066 5.066 3.914 1.152 RESID 352 (V): CA 55.550 55.550 59.539 -3.989 RESID 352 (V): CB 30.362 30.362 34.170 -3.808 RESID 352 (V): H 9.381 9.381 8.178 1.203 RESID 353 (F): N 124.450 124.450 121.587 2.863 RESID 353 (F): HA 4.925 4.925 5.140 -0.215 RESID 353 (F): CA 53.600 53.600 56.504 -2.904 RESID 353 (F): CB 38.992 38.992 41.748 -2.756 RESID 353 (F): H 9.310 9.310 8.510 0.800 RESID 354 (V): N 126.588 126.588 122.066 4.522 RESID 354 (V): CB 29.794 29.794 35.765 -5.971 RESID 354 (V): H 8.226 8.226 7.495 0.731 RESID 355 (G): N 113.064 113.064 111.331 1.733 RESID 355 (G): CA 40.400 40.400 44.578 -4.178 RESID 355 (G): H 8.953 8.953 8.058 0.895 RESID 356 (A): N 119.100 119.100 121.021 -1.921 RESID 356 (A): HA 3.867 3.867 4.026 -0.159 RESID 356 (A): CA 49.376 49.376 53.263 -3.887 RESID 356 (A): CB 13.912 13.912 17.443 -3.531 RESID 356 (A): H 8.297 8.297 8.395 -0.098 RESID 357 (L): N 114.579 114.579 114.512 0.067 RESID 357 (L): HA 3.568 3.568 5.116 -1.548 RESID 357 (L): CA 52.572 52.572 53.202 -0.630 RESID 357 (L): CB 39.000 39.000 42.326 -3.326 RESID 357 (L): H 7.797 7.797 7.330 0.467 RESID 359 (G): N 116.445 116.445 109.375 7.070 RESID 359 (G): CA 43.900 43.900 45.869 -1.969 RESID 359 (G): H 8.041 8.041 8.416 -0.375 RESID 360 (M): N 119.793 119.793 113.017 6.776 RESID 360 (M): CB 29.357 29.357 32.398 -3.041 RESID 360 (M): H 9.831 9.831 6.744 3.087 RESID 361 (L): N 118.702 118.702 124.787 -6.085 RESID 361 (L): CB 39.959 39.959 42.930 -2.971 RESID 361 (L): H 7.428 7.428 7.288 0.140 RESID 362 (N): N 117.397 117.397 120.543 -3.146 RESID 362 (N): CB 36.157 36.157 39.352 -3.195 RESID 362 (N): H 7.258 7.258 7.635 -0.377 RESID 363 (A): N 122.300 122.300 121.009 1.291 RESID 363 (A): CB 14.500 14.500 18.838 -4.338 RESID 363 (A): H 8.303 8.303 8.491 -0.188 RESID 364 (E): N 119.315 119.315 118.181 1.134 RESID 364 (E): HA 2.756 2.756 3.629 -0.873 RESID 364 (E): CA 56.290 56.290 58.066 -1.776 RESID 364 (E): CB 24.819 24.819 29.131 -4.312 RESID 364 (E): H 8.105 8.105 7.985 0.120 RESID 365 (A): N 120.919 120.919 123.286 -2.367 RESID 365 (A): HA 3.507 3.507 4.204 -0.697 RESID 365 (A): CA 52.305 52.305 54.292 -1.987 RESID 365 (A): CB 16.307 16.307 19.033 -2.726 RESID 365 (A): H 7.828 7.828 7.987 -0.159 RESID 366 (L): N 117.679 117.679 120.080 -2.401 RESID 366 (L): HA 3.515 3.515 3.934 -0.419 RESID 366 (L): CA 54.761 54.761 57.682 -2.921 RESID 366 (L): CB 39.200 39.200 41.962 -2.762 RESID 366 (L): H 7.688 7.688 8.288 -0.600 RESID 367 (A): N 117.600 117.600 119.891 -2.291 RESID 367 (A): HA 3.534 3.534 4.032 -0.498 RESID 367 (A): CA 51.844 51.844 54.728 -2.884 RESID 367 (A): CB 15.450 15.450 18.049 -2.599 RESID 367 (A): H 7.969 7.969 8.157 -0.188 RESID 368 (A): N 121.177 121.177 121.260 -0.083 RESID 368 (A): HA 3.716 3.716 4.025 -0.309 RESID 368 (A): CA 52.237 52.237 54.723 -2.486 RESID 368 (A): CB 14.735 14.735 18.166 -3.431 RESID 368 (A): H 7.736 7.736 7.373 0.363 RESID 369 (I): N 118.905 118.905 117.554 1.351 RESID 369 (I): HA 2.305 2.305 3.567 -1.262 RESID 369 (I): CA 61.408 61.408 64.942 -3.534 RESID 369 (I): CB 35.174 35.174 38.004 -2.830 RESID 369 (I): H 7.819 7.819 7.386 0.433 RESID 370 (L): N 115.991 115.991 117.381 -1.390 RESID 370 (L): HA 3.921 3.921 3.600 0.321 RESID 370 (L): CA 56.305 56.305 55.410 0.895 RESID 370 (L): H 7.463 7.463 7.449 0.014 RESID 371 (N): N 121.551 121.551 116.191 5.360 RESID 371 (N): HA 4.151 4.151 4.469 -0.318 RESID 371 (N): CA 55.000 55.000 54.151 0.849 RESID 371 (N): H 8.662 8.662 7.859 0.803 RESID 372 (D): N 122.300 122.300 119.858 2.442 RESID 372 (D): HA 4.279 4.279 4.573 -0.294 RESID 372 (D): CA 54.200 54.200 55.325 -1.125 RESID 372 (D): CB 37.511 37.511 41.605 -4.094 RESID 372 (D): H 8.388 8.388 7.687 0.701 RESID 373 (L): N 115.880 115.880 119.199 -3.319 RESID 373 (L): HA 3.859 3.859 4.108 -0.249 RESID 373 (L): CA 53.800 53.800 56.251 -2.451 RESID 373 (L): CB 38.730 38.730 41.988 -3.258 RESID 373 (L): H 7.095 7.095 7.178 -0.083 RESID 374 (F): N 115.377 115.377 111.215 4.162 RESID 374 (F): HA 4.155 4.155 4.569 -0.414 RESID 374 (F): CA 54.750 54.750 57.085 -2.335 RESID 374 (F): H 8.142 8.142 7.144 0.998 RESID 375 (G): N 111.480 111.480 109.090 2.390 RESID 375 (G): CA 41.382 41.382 45.699 -4.317 RESID 375 (G): H 8.154 8.154 7.664 0.490 RESID 376 (G): N 99.757 99.757 106.742 -6.985 RESID 376 (G): CA 44.360 44.360 44.410 -0.050 RESID 376 (G): H 7.762 7.762 8.290 -0.528 RESID 377 (V): N 120.698 120.698 116.176 4.522 RESID 377 (V): HA 3.596 3.596 4.898 -1.302 RESID 377 (V): CA 62.152 62.152 60.691 1.461 RESID 377 (V): CB 29.000 29.000 33.508 -4.508 RESID 377 (V): H 8.092 8.092 7.323 0.769 RESID 378 (V): N 120.667 120.667 120.908 -0.241 RESID 378 (V): HA 4.344 4.344 4.502 -0.158 RESID 378 (V): CA 58.652 58.652 62.327 -3.675 RESID 378 (V): CB 30.509 30.509 35.189 -4.680 RESID 378 (V): H 8.678 8.678 8.451 0.227 RESID 379 (Y): N 123.434 123.434 119.823 3.611 RESID 379 (Y): HA 5.514 5.514 5.033 0.481 RESID 379 (Y): CA 53.800 53.800 57.400 -3.600 RESID 379 (Y): CB 40.805 40.805 42.002 -1.197 RESID 379 (Y): H 7.306 7.306 7.838 -0.532 RESID 380 (A): N 128.804 128.804 125.309 3.495 RESID 380 (A): HA 4.768 4.768 4.794 -0.026 RESID 380 (A): CA 48.025 48.025 51.256 -3.231 RESID 380 (A): CB 21.650 21.650 22.935 -1.285 RESID 380 (A): H 8.063 8.063 8.455 -0.392 RESID 381 (G): N 107.523 107.523 107.377 0.146 RESID 381 (G): CA 41.262 41.262 44.689 -3.427 RESID 381 (G): H 8.706 8.706 8.529 0.177 RESID 382 (I): HA 4.034 4.034 4.323 -0.289 RESID 382 (I): CA 55.952 55.952 58.444 -2.492 RESID 382 (I): CB 35.752 35.752 38.749 -2.997 RESID 383 (D): N 128.890 128.890 129.525 -0.635 RESID 383 (D): HA 4.123 4.123 4.757 -0.634 RESID 383 (D): CA 55.300 55.300 53.696 1.604 RESID 383 (D): CB 37.305 37.305 38.916 -1.611 RESID 383 (D): H 8.729 8.729 8.411 0.318 RESID 384 (T): N 112.389 112.389 113.083 -0.694 RESID 384 (T): HA 4.715 4.715 4.184 0.531 RESID 384 (T): CA 56.409 56.409 62.502 -6.093 RESID 384 (T): CB 70.248 70.248 69.662 0.586 RESID 384 (T): H 8.346 8.346 7.760 0.586 RESID 385 (D): N 121.391 121.391 121.390 0.001 RESID 385 (D): CB 38.550 38.550 42.692 -4.142 RESID 385 (D): H 8.505 8.505 8.090 0.415 RESID 386 (K): CB 28.178 28.178 31.908 -3.730 RESID 387 (H): N 119.636 119.636 116.681 2.955 RESID 387 (H): HA 4.010 4.010 4.134 -0.124 RESID 387 (H): CA 53.600 53.600 57.131 -3.531 RESID 387 (H): H 8.032 8.032 8.749 -0.717 RESID 388 (K): N 119.631 119.631 117.357 2.274 RESID 388 (K): CB 26.532 26.532 33.298 -6.766 RESID 388 (K): H 8.722 8.722 7.574 1.148 RESID 389 (Y): N 122.155 122.155 119.554 2.601 RESID 389 (Y): CB 39.577 39.577 37.031 2.546 RESID 389 (Y): H 8.009 8.009 8.500 -0.491 RESID 390 (P): CB 30.051 30.051 30.541 -0.490 RESID 391 (I): N 113.592 113.592 122.368 -8.776 RESID 391 (I): HA 4.144 4.144 3.976 0.168 RESID 391 (I): CA 60.021 60.021 59.746 0.275 RESID 391 (I): H 7.308 7.308 7.813 -0.505 RESID 392 (G): N 110.863 110.863 105.816 5.047 RESID 392 (G): CA 43.165 43.165 44.484 -1.319 RESID 392 (G): H 8.098 8.098 7.943 0.155 RESID 393 (S): N 111.682 111.682 113.587 -1.905 RESID 393 (S): HA 5.218 5.218 5.144 0.074 RESID 393 (S): CA 53.762 53.762 57.124 -3.362 RESID 393 (S): CB 64.965 64.965 65.860 -0.895 RESID 393 (S): H 7.053 7.053 7.465 -0.412 RESID 394 (G): N 110.075 110.075 107.913 2.162 RESID 394 (G): CA 42.752 42.752 45.702 -2.950 RESID 394 (G): H 8.951 8.951 8.672 0.279 RESID 395 (R): N 120.028 120.028 117.259 2.769 RESID 395 (R): HA 5.496 5.496 5.425 0.071 RESID 395 (R): CA 51.392 51.392 54.726 -3.334 RESID 395 (R): CB 31.181 31.181 35.389 -4.208 RESID 395 (R): H 9.049 9.049 8.434 0.615 RESID 396 (V): N 119.901 119.901 118.697 1.204 RESID 396 (V): HA 5.513 5.513 4.493 1.020 RESID 396 (V): CA 58.482 58.482 60.260 -1.778 RESID 396 (V): CB 32.700 32.700 36.131 -3.431 RESID 396 (V): H 8.331 8.331 8.434 -0.103 RESID 397 (T): N 124.626 124.626 125.108 -0.482 RESID 397 (T): CB 67.965 67.965 69.416 -1.451 RESID 397 (T): H 8.740 8.740 8.973 -0.233 RESID 398 (F): N 126.000 126.000 126.100 -0.100 RESID 398 (F): HA 5.518 5.518 5.108 0.410 RESID 398 (F): CA 53.898 53.898 54.484 -0.586 RESID 398 (F): CB 40.472 40.472 41.319 -0.847 RESID 398 (F): H 8.710 8.710 8.135 0.575 RESID 399 (N): N 116.947 116.947 119.290 -2.343 RESID 399 (N): CB 35.503 35.503 39.955 -4.452 RESID 399 (N): H 9.754 9.754 9.077 0.677 RESID 400 (N): N 112.569 112.569 117.473 -4.904 RESID 400 (N): HA 4.885 4.885 4.928 -0.043 RESID 400 (N): CA 49.692 49.692 52.726 -3.034 RESID 400 (N): H 7.368 7.368 8.126 -0.758 RESID 401 (Q): N 123.400 123.400 120.730 2.670 RESID 401 (Q): H 9.082 9.082 8.726 0.356 RESID 402 (R): N 121.621 121.621 119.941 1.680 RESID 402 (R): HA 3.858 3.858 4.151 -0.293 RESID 402 (R): CA 57.262 57.262 58.469 -1.207 RESID 402 (R): CB 26.200 26.200 28.828 -2.627 RESID 402 (R): H 8.166 8.166 8.743 -0.577 RESID 403 (S): N 118.874 118.874 113.601 5.273 RESID 403 (S): HA 3.747 3.747 3.391 0.356 RESID 403 (S): CA 59.848 59.848 59.727 0.120 RESID 403 (S): H 8.757 8.757 8.135 0.622 RESID 404 (Y): N 118.993 118.993 124.444 -5.451 RESID 404 (Y): HA 3.000 3.000 4.330 -1.330 RESID 404 (Y): CA 57.800 57.800 61.901 -4.101 RESID 404 (Y): H 6.176 6.176 8.025 -1.849 RESID 405 (L): N 118.789 118.789 116.413 2.376 RESID 405 (L): HA 3.465 3.465 4.053 -0.588 RESID 405 (L): CA 54.157 54.157 56.989 -2.832 RESID 405 (L): CB 38.543 38.543 40.639 -2.095 RESID 405 (L): H 8.307 8.307 7.921 0.386 RESID 406 (K): N 121.409 121.409 120.550 0.859 RESID 406 (K): HA 3.671 3.671 4.050 -0.379 RESID 406 (K): CA 56.362 56.362 58.526 -2.164 RESID 406 (K): CB 29.700 29.700 32.412 -2.712 RESID 406 (K): H 7.951 7.951 7.674 0.277 RESID 407 (A): N 124.066 124.066 121.360 2.706 RESID 407 (A): HA 2.378 2.378 4.163 -1.785 RESID 407 (A): CA 51.505 51.505 54.417 -2.912 RESID 407 (A): CB 15.504 15.504 18.361 -2.857 RESID 407 (A): H 6.959 6.959 7.383 -0.424 RESID 408 (V): N 114.077 114.077 118.214 -4.137 RESID 408 (V): HA 3.093 3.093 3.782 -0.689 RESID 408 (V): CA 62.520 62.520 65.166 -2.647 RESID 408 (V): CB 28.750 28.750 31.830 -3.080 RESID 408 (V): H 7.469 7.469 7.634 -0.165 RESID 409 (S): N 114.801 114.801 114.503 0.298 RESID 409 (S): HA 4.015 4.015 4.416 -0.401 RESID 409 (S): CA 57.888 57.888 59.274 -1.386 RESID 409 (S): CB 60.140 60.140 63.379 -3.239 RESID 409 (S): H 7.740 7.740 7.758 -0.018 RESID 410 (A): N 124.466 124.466 123.028 1.438 RESID 410 (A): HA 4.075 4.075 4.414 -0.339 RESID 410 (A): CA 51.996 51.996 52.452 -0.456 RESID 410 (A): CB 16.000 16.000 19.232 -3.232 RESID 410 (A): H 7.468 7.468 7.327 0.141 RESID 411 (A): N 114.674 114.674 119.622 -4.948 RESID 411 (A): HA 3.936 3.936 4.024 -0.088 RESID 411 (A): CA 54.552 54.552 53.955 0.597 RESID 411 (A): CB 15.857 15.857 18.190 -2.333 RESID 411 (A): H 7.193 7.193 7.974 -0.781 RESID 412 (F): N 119.450 119.450 116.065 3.385 RESID 412 (F): HA 5.405 5.405 5.624 -0.219 RESID 412 (F): CA 53.754 53.754 56.583 -2.829 RESID 412 (F): CB 40.405 40.405 43.040 -2.635 RESID 412 (F): H 9.011 9.011 7.235 1.776 RESID 413 (V): N 117.908 117.908 117.053 0.855 RESID 413 (V): CB 33.273 33.273 35.526 -2.253 RESID 413 (V): H 8.389 8.389 8.792 -0.403 RESID 414 (E): N 128.444 128.444 120.265 8.179 RESID 414 (E): HA 5.231 5.231 4.829 0.402 RESID 414 (E): CA 52.975 52.975 55.578 -2.603 RESID 414 (E): CB 28.698 28.698 32.175 -3.477 RESID 414 (E): H 9.022 9.022 8.635 0.387 RESID 415 (I): N 129.990 129.990 122.815 7.175 RESID 415 (I): CB 36.922 36.922 40.331 -3.409 RESID 415 (I): H 9.098 9.098 8.949 0.149 RESID 416 (K): N 128.953 128.953 127.094 1.859 RESID 416 (K): HA 4.925 4.925 4.938 -0.013 RESID 416 (K): CA 52.800 52.800 54.794 -1.994 RESID 416 (K): CB 31.000 31.000 34.570 -3.570 RESID 416 (K): H 9.154 9.154 8.665 0.489 RESID 417 (T): N 114.926 114.926 117.598 -2.672 RESID 417 (T): HA 4.864 4.864 4.623 0.241 RESID 417 (T): CA 55.919 55.919 61.506 -5.587 RESID 417 (T): CB 69.375 69.375 72.133 -2.758 RESID 417 (T): H 8.095 8.095 8.726 -0.631 RESID 418 (T): N 112.719 112.719 117.906 -5.187 RESID 418 (T): HA 3.835 3.835 4.157 -0.322 RESID 418 (T): CA 61.900 61.900 63.319 -1.419 RESID 418 (T): CB 65.720 65.720 69.018 -3.298 RESID 418 (T): H 8.451 8.451 8.055 0.396 RESID 419 (K): N 117.185 117.185 121.127 -3.942 RESID 419 (K): HA 4.314 4.314 3.934 0.380 RESID 419 (K): CA 53.000 53.000 58.050 -5.050 RESID 419 (K): CB 31.400 31.400 30.469 0.931 RESID 419 (K): H 7.401 7.401 8.634 -1.233 RESID 420 (F): N 114.770 114.770 120.832 -6.062 RESID 420 (F): HA 4.816 4.816 4.632 0.184 RESID 420 (F): CA 54.297 54.297 57.987 -3.690 RESID 420 (F): CB 37.500 37.500 41.707 -4.207 RESID 420 (F): H 6.878 6.878 7.964 -1.086 RESID 421 (T): N 116.972 116.972 118.688 -1.716 RESID 421 (T): HA 5.462 5.462 5.135 0.327 RESID 421 (T): CA 57.964 57.964 60.461 -2.497 RESID 421 (T): CB 68.120 68.120 70.693 -2.573 RESID 421 (T): H 8.395 8.395 7.955 0.440 RESID 422 (K): N 127.047 127.047 125.701 1.346 RESID 422 (K): CB 34.363 34.363 35.649 -1.286 RESID 422 (K): H 9.248 9.248 8.345 0.903 RESID 423 (K): N 128.818 128.818 118.469 10.349 RESID 423 (K): HA 5.198 5.198 5.508 -0.310 RESID 423 (K): CA 52.759 52.759 54.670 -1.911 RESID 423 (K): CB 30.178 30.178 36.461 -6.283 RESID 423 (K): H 8.696 8.696 8.552 0.144 RESID 424 (V): N 121.380 121.380 113.635 7.745 RESID 424 (V): HA 5.047 5.047 4.689 0.358 RESID 424 (V): CA 56.500 56.500 60.305 -3.805 RESID 424 (V): CB 29.705 29.705 35.795 -6.090 RESID 424 (V): H 8.953 8.953 8.242 0.711 RESID 425 (Q): N 123.533 123.533 121.156 2.377 RESID 425 (Q): HA 4.790 4.790 4.955 -0.165 RESID 425 (Q): CA 51.805 51.805 53.142 -1.337 RESID 425 (Q): CB 28.900 28.900 32.878 -3.978 RESID 425 (Q): H 7.855 7.855 8.277 -0.422 RESID 426 (I): N 125.572 125.572 121.380 4.192 RESID 426 (I): CB 36.957 36.957 41.916 -4.959 RESID 426 (I): H 8.423 8.423 8.238 0.185 RESID 427 (D): N 127.304 127.304 124.046 3.258 RESID 427 (D): HA 5.323 5.323 5.178 0.145 RESID 427 (D): CA 48.890 48.890 52.174 -3.284 RESID 427 (D): CB 41.791 41.791 44.965 -3.174 RESID 427 (D): H 8.972 8.972 8.077 0.895 N HA C CA CB H RESID 220 (W): 8.206 ----- ----- ----- 1.417 0.920 RESID 221 (S): 7.419 1.559 ----- -6.426 -1.486 -0.055 RESID 222 (G): -1.990 ----- ----- -2.963 ----- -2.530 RESID 223 (Q): 2.601 0.146 ----- -3.577 -1.570 0.807 RESID 224 (L): 3.718 -0.033 ----- -6.278 -3.468 0.700 RESID 225 (P): ----- -0.302 ----- -1.864 0.413 ----- RESID 226 (P): ----- -0.163 ----- -3.716 -3.671 ----- RESID 227 (R): 4.751 -0.204 ----- -4.989 -0.395 -0.220 RESID 228 (N): 6.561 ----- ----- ----- -2.874 -0.323 RESID 229 (Y): 4.193 ----- ----- ----- -2.118 -0.060 RESID 230 (K): 1.128 ----- ----- ----- ----- -0.136 RESID 231 (N): ----- ----- ----- ----- -2.824 ----- RESID 232 (P): ----- -0.605 ----- -2.873 ----- ----- RESID 233 (I): 1.856 0.046 ----- -2.123 -5.056 -0.833 RESID 234 (Y): 4.964 -0.460 ----- -0.965 -3.009 1.016 RESID 235 (S): -4.493 ----- ----- ----- ----- -0.351 RESID 236 (C): 6.348 -0.532 ----- 2.454 -5.852 1.445 RESID 237 (K): 1.187 0.104 ----- -5.082 ----- 0.139 RESID 238 (V): 4.391 0.783 ----- ----- -1.536 1.343 RESID 239 (F): -1.381 ----- ----- ----- ----- -1.142 RESID 240 (L): -0.740 -0.156 ----- -4.307 -4.591 0.456 RESID 241 (G): -2.272 ----- ----- -3.845 ----- 0.808 RESID 242 (G): 4.265 ----- ----- -2.687 ----- -0.101 RESID 243 (V): -3.002 -0.679 ----- -1.886 -3.325 0.008 RESID 244 (P): ----- -0.646 ----- -4.670 ----- ----- RESID 245 (W): 5.034 -0.479 ----- -1.105 -3.844 0.786 RESID 246 (D): -3.431 0.146 ----- -4.968 -4.508 -0.138 RESID 247 (I): 11.106 -0.129 ----- -6.460 -1.582 -1.104 RESID 248 (T): -2.094 ----- ----- ----- ----- -0.513 RESID 249 (E): -4.899 -0.399 ----- 0.252 -1.833 0.507 RESID 250 (A): -1.909 -0.126 ----- -2.014 -3.207 0.214 RESID 251 (G): -0.295 ----- ----- -2.223 ----- 0.262 RESID 252 (L): 1.689 -0.101 ----- -1.761 -2.318 0.543 RESID 253 (V): 3.138 0.172 ----- -1.969 -2.744 0.388 RESID 254 (N): -0.020 -0.338 ----- -1.992 -2.653 0.629 RESID 255 (T): -0.700 -0.554 ----- -0.982 -3.769 0.155 RESID 256 (F): -3.086 ----- ----- ----- -1.979 0.227 RESID 257 (R): -0.327 0.869 ----- ----- -5.902 0.527 RESID 258 (V): -3.008 -0.029 ----- -4.464 -2.675 -1.309 RESID 259 (F): 3.846 -0.316 ----- ----- -2.186 0.748 RESID 260 (G): 1.295 ----- ----- -4.600 ----- -0.338 RESID 261 (S): -1.140 -0.368 ----- 0.032 -2.647 -0.173 RESID 262 (L): 6.237 ----- ----- ----- -4.372 0.681 RESID 263 (S): -0.093 -0.351 ----- -3.612 -3.279 -0.758 RESID 264 (V): -0.001 0.426 ----- ----- -3.077 0.172 RESID 265 (E): 0.400 -0.288 ----- -2.974 -2.135 0.486 RESID 268 (G): 6.120 ----- ----- ----- ----- 0.887 RESID 269 (K): 4.120 -0.493 ----- 0.540 ----- 0.240 RESID 270 (D): -6.992 -0.062 ----- -3.066 -5.749 -0.044 RESID 271 (G): -0.449 ----- ----- -1.520 ----- -0.235 RESID 272 (K): 7.636 0.010 ----- -2.829 -2.492 0.343 RESID 273 (H): -0.509 0.310 ----- -3.683 -3.073 0.495 RESID 274 (P): ----- ----- ----- ----- -3.001 ----- RESID 275 (R): 3.081 0.405 ----- ----- 0.967 0.060 RESID 276 (C): 0.622 ----- ----- ----- -2.957 0.086 RESID 277 (P): ----- -0.502 ----- -1.463 ----- ----- RESID 279 (K): 0.913 ----- ----- ----- -3.636 0.201 RESID 280 (G): -0.882 ----- ----- ----- ----- -0.998 RESID 281 (Y): 0.692 0.649 ----- -3.688 -1.794 -0.140 RESID 282 (V): 0.723 ----- ----- ----- -1.890 -0.364 RESID 283 (Y): 1.183 ----- ----- ----- -3.284 1.215 RESID 284 (L): 0.438 ----- ----- ----- -6.503 0.484 RESID 285 (V): 5.965 -0.312 ----- -2.815 -4.040 0.388 RESID 286 (F): 5.480 ----- ----- ----- -3.765 0.415 RESID 287 (E): 0.215 -0.315 ----- -0.511 -2.499 -0.731 RESID 288 (L): -9.766 0.424 ----- ----- 0.822 -0.382 RESID 289 (E): 11.150 -0.776 ----- -0.033 -5.109 0.249 RESID 290 (K): -1.695 -0.364 ----- -3.428 -3.606 -0.144 RESID 291 (S): 0.498 0.096 ----- -2.553 -2.103 -0.150 RESID 292 (V): 0.434 -0.342 ----- -2.504 -2.398 0.070 RESID 293 (R): -0.593 -0.762 ----- -1.894 -3.170 -0.831 RESID 294 (S): -0.516 -0.175 ----- -3.010 -2.879 0.311 RESID 295 (L): 4.284 -1.300 ----- -2.970 -4.468 0.290 RESID 296 (L): 6.296 -0.904 ----- -0.383 -4.270 0.706 RESID 297 (Q): 0.995 -0.408 ----- -1.232 -4.559 -0.158 RESID 298 (A): -0.510 0.099 ----- -3.557 -2.295 -0.381 RESID 299 (C): 0.922 -0.027 ----- ----- ----- -0.406 RESID 300 (S): 2.730 ----- ----- ----- -3.613 1.103 RESID 301 (H): -0.479 0.322 ----- -3.129 -4.368 -0.239 RESID 302 (D): 2.860 0.166 ----- -3.971 -4.445 0.888 RESID 303 (P): ----- -0.067 ----- -2.485 -2.062 ----- RESID 304 (L): 2.001 -0.159 ----- -2.224 -3.184 0.566 RESID 305 (S): 2.606 ----- ----- ----- -2.317 -0.436 RESID 306 (P): ----- -0.211 ----- -3.110 -3.381 ----- RESID 307 (D): 0.537 -0.164 ----- -3.201 -3.186 0.111 RESID 308 (G): -0.478 ----- ----- -1.835 ----- -0.027 RESID 309 (L): 4.241 -0.499 ----- -3.489 -2.986 -0.792 RESID 310 (S): 5.959 -0.162 ----- -2.421 -3.438 0.647 RESID 311 (E): 2.636 ----- ----- ----- -2.871 0.059 RESID 312 (Y): 1.510 0.234 ----- -2.649 -2.894 0.170 RESID 313 (Y): -1.548 -0.397 ----- -2.121 ----- 0.040 RESID 314 (F): 4.506 0.516 ----- -1.998 ----- 0.469 RESID 315 (K): 5.309 0.532 ----- -1.210 -4.721 0.053 RESID 316 (M): 5.153 ----- ----- ----- 0.247 0.408 RESID 317 (S): 0.572 0.065 ----- -2.882 -1.553 0.522 RESID 318 (S): -0.962 ----- ----- ----- ----- -0.083 RESID 320 (R): -4.401 -0.155 ----- -4.122 -4.564 0.261 RESID 321 (M): 3.189 ----- ----- ----- -4.665 0.034 RESID 322 (R): 1.799 ----- ----- ----- ----- -0.259 RESID 323 (C): 1.860 -0.785 ----- -0.202 -6.965 0.870 RESID 324 (K): 7.380 -0.424 ----- -3.495 -1.951 0.172 RESID 325 (E): 5.697 ----- ----- ----- -2.519 0.258 RESID 326 (V): 4.300 0.039 ----- ----- -4.448 0.425 RESID 327 (Q): 1.593 ----- ----- ----- -4.081 0.570 RESID 328 (V): 8.276 ----- ----- ----- -7.172 -0.484 RESID 329 (I): 4.728 0.483 ----- ----- -5.294 0.229 RESID 330 (P): ----- 0.543 ----- -2.459 ----- ----- RESID 331 (W): -1.134 ----- ----- ----- -0.673 2.027 RESID 332 (V): 3.671 0.037 ----- -2.707 -4.769 -0.507 RESID 333 (L): -1.903 -0.151 ----- -2.287 -4.043 -0.648 RESID 334 (A): 1.184 -0.062 ----- -2.294 -2.478 -0.516 RESID 335 (D): 0.469 0.025 ----- -2.415 ----- -0.569 RESID 336 (S): -0.110 ----- ----- ----- -3.773 -0.362 RESID 337 (N): -0.758 0.034 ----- -2.337 -0.097 -0.406 RESID 338 (F): 3.205 ----- ----- ----- -4.546 -0.081 RESID 339 (V): 3.563 -0.046 ----- -2.785 -3.251 0.351 RESID 340 (R): 0.806 -0.508 ----- -1.599 -2.419 -0.640 RESID 341 (S): -0.145 -0.004 ----- -3.549 -3.527 0.143 RESID 342 (P): ----- -0.318 ----- -2.936 -2.867 ----- RESID 343 (S): 0.787 -0.387 ----- -2.832 -5.891 0.373 RESID 344 (Q): ----- -0.981 ----- -1.412 ----- ----- RESID 345 (R): 1.531 -0.693 ----- -2.274 -3.789 -0.348 RESID 346 (L): 5.468 -0.206 ----- -3.620 -3.954 0.241 RESID 347 (D): 4.871 -1.155 ----- -3.685 -3.061 -0.772 RESID 348 (P): ----- -0.397 ----- -1.231 ----- ----- RESID 349 (S): -2.624 0.117 ----- -2.068 ----- -0.400 RESID 350 (R): -1.163 -1.005 ----- -4.134 -3.750 -0.589 RESID 351 (T): 4.234 -0.585 ----- -0.873 -4.425 -0.695 RESID 352 (V): 4.150 1.152 ----- -3.989 -3.808 1.203 RESID 353 (F): 2.863 -0.215 ----- -2.904 -2.756 0.800 RESID 354 (V): 4.522 ----- ----- ----- -5.971 0.731 RESID 355 (G): 1.733 ----- ----- -4.178 ----- 0.895 RESID 356 (A): -1.921 -0.159 ----- -3.887 -3.531 -0.098 RESID 357 (L): 0.067 -1.548 ----- -0.630 -3.326 0.467 RESID 359 (G): 7.070 ----- ----- -1.969 ----- -0.375 RESID 360 (M): 6.776 ----- ----- ----- -3.041 3.087 RESID 361 (L): -6.085 ----- ----- ----- -2.971 0.140 RESID 362 (N): -3.146 ----- ----- ----- -3.195 -0.377 RESID 363 (A): 1.291 ----- ----- ----- -4.338 -0.188 RESID 364 (E): 1.134 -0.873 ----- -1.776 -4.312 0.120 RESID 365 (A): -2.367 -0.697 ----- -1.987 -2.726 -0.159 RESID 366 (L): -2.401 -0.419 ----- -2.921 -2.762 -0.600 RESID 367 (A): -2.291 -0.498 ----- -2.884 -2.599 -0.188 RESID 368 (A): -0.083 -0.309 ----- -2.486 -3.431 0.363 RESID 369 (I): 1.351 -1.262 ----- -3.534 -2.830 0.433 RESID 370 (L): -1.390 0.321 ----- 0.895 ----- 0.014 RESID 371 (N): 5.360 -0.318 ----- 0.849 ----- 0.803 RESID 372 (D): 2.442 -0.294 ----- -1.125 -4.094 0.701 RESID 373 (L): -3.319 -0.249 ----- -2.451 -3.258 -0.083 RESID 374 (F): 4.162 -0.414 ----- -2.335 ----- 0.998 RESID 375 (G): 2.390 ----- ----- -4.317 ----- 0.490 RESID 376 (G): -6.985 ----- ----- -0.050 ----- -0.528 RESID 377 (V): 4.522 -1.302 ----- 1.461 -4.508 0.769 RESID 378 (V): -0.241 -0.158 ----- -3.675 -4.680 0.227 RESID 379 (Y): 3.611 0.481 ----- -3.600 -1.197 -0.532 RESID 380 (A): 3.495 -0.026 ----- -3.231 -1.285 -0.392 RESID 381 (G): 0.146 ----- ----- -3.427 ----- 0.177 RESID 382 (I): ----- -0.289 ----- -2.492 -2.997 ----- RESID 383 (D): -0.635 -0.634 ----- 1.604 -1.611 0.318 RESID 384 (T): -0.694 0.531 ----- -6.093 0.586 0.586 RESID 385 (D): 0.001 ----- ----- ----- -4.142 0.415 RESID 386 (K): ----- ----- ----- ----- -3.730 ----- RESID 387 (H): 2.955 -0.124 ----- -3.531 ----- -0.717 RESID 388 (K): 2.274 ----- ----- ----- -6.766 1.148 RESID 389 (Y): 2.601 ----- ----- ----- 2.546 -0.491 RESID 390 (P): ----- ----- ----- ----- -0.490 ----- RESID 391 (I): -8.776 0.168 ----- 0.275 ----- -0.505 RESID 392 (G): 5.047 ----- ----- -1.319 ----- 0.155 RESID 393 (S): -1.905 0.074 ----- -3.362 -0.895 -0.412 RESID 394 (G): 2.162 ----- ----- -2.950 ----- 0.279 RESID 395 (R): 2.769 0.071 ----- -3.334 -4.208 0.615 RESID 396 (V): 1.204 1.020 ----- -1.778 -3.431 -0.103 RESID 397 (T): -0.482 ----- ----- ----- -1.451 -0.233 RESID 398 (F): -0.100 0.410 ----- -0.586 -0.847 0.575 RESID 399 (N): -2.343 ----- ----- ----- -4.452 0.677 RESID 400 (N): -4.904 -0.043 ----- -3.034 ----- -0.758 RESID 401 (Q): 2.670 ----- ----- ----- ----- 0.356 RESID 402 (R): 1.680 -0.293 ----- -1.207 -2.627 -0.577 RESID 403 (S): 5.273 0.356 ----- 0.120 ----- 0.622 RESID 404 (Y): -5.451 -1.330 ----- -4.101 ----- -1.849 RESID 405 (L): 2.376 -0.588 ----- -2.832 -2.095 0.386 RESID 406 (K): 0.859 -0.379 ----- -2.164 -2.712 0.277 RESID 407 (A): 2.706 -1.785 ----- -2.912 -2.857 -0.424 RESID 408 (V): -4.137 -0.689 ----- -2.647 -3.080 -0.165 RESID 409 (S): 0.298 -0.401 ----- -1.386 -3.239 -0.018 RESID 410 (A): 1.438 -0.339 ----- -0.456 -3.232 0.141 RESID 411 (A): -4.948 -0.088 ----- 0.597 -2.333 -0.781 RESID 412 (F): 3.385 -0.219 ----- -2.829 -2.635 1.776 RESID 413 (V): 0.855 ----- ----- ----- -2.253 -0.403 RESID 414 (E): 8.179 0.402 ----- -2.603 -3.477 0.387 RESID 415 (I): 7.175 ----- ----- ----- -3.409 0.149 RESID 416 (K): 1.859 -0.013 ----- -1.994 -3.570 0.489 RESID 417 (T): -2.672 0.241 ----- -5.587 -2.758 -0.631 RESID 418 (T): -5.187 -0.322 ----- -1.419 -3.298 0.396 RESID 419 (K): -3.942 0.380 ----- -5.050 0.931 -1.233 RESID 420 (F): -6.062 0.184 ----- -3.690 -4.207 -1.086 RESID 421 (T): -1.716 0.327 ----- -2.497 -2.573 0.440 RESID 422 (K): 1.346 ----- ----- ----- -1.286 0.903 RESID 423 (K): 10.349 -0.310 ----- -1.911 -6.283 0.144 RESID 424 (V): 7.745 0.358 ----- -3.805 -6.090 0.711 RESID 425 (Q): 2.377 -0.165 ----- -1.337 -3.978 -0.422 RESID 426 (I): 4.192 ----- ----- ----- -4.959 0.185 RESID 427 (D): 3.258 0.145 ----- -3.284 -3.174 0.895 DATA CS_STAT_INFO N RMS: 3.880 ppm Count: 188 Average Difference: -1.364 +/- 3.642 ppm DATA CS_STAT_INFO HA RMS: 0.549 ppm Count: 169 Average Difference: 0.194 +/- 0.515 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.962 ppm Count: 146 Average Difference: 2.505 +/- 1.586 ppm DATA CS_STAT_INFO CB RMS: 3.487 ppm Count: 160 Average Difference: 3.082 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 188 Average Difference: -0.099 +/- 0.659 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.864 118.864 115.631 3.233 RESID 219 (T): HA 5.281 5.281 4.985 0.296 RESID 219 (T): CA 58.257 58.257 62.253 -3.996 RESID 219 (T): CB 68.621 68.621 70.574 -1.953 RESID 219 (T): H 8.401 8.401 8.664 -0.263 RESID 220 (W): N 127.537 127.537 124.928 2.609 RESID 220 (W): CB 30.305 30.305 30.773 -0.468 RESID 220 (W): H 9.110 9.110 8.902 0.208 RESID 221 (S): N 122.817 122.817 116.590 6.227 RESID 221 (S): HA 4.918 4.918 3.261 1.657 RESID 221 (S): CA 52.565 52.565 58.436 -5.871 RESID 221 (S): CB 61.639 61.639 62.767 -1.128 RESID 221 (S): H 7.608 7.608 7.901 -0.293 RESID 222 (G): N 110.307 110.307 110.099 0.208 RESID 222 (G): CA 42.022 42.022 45.392 -3.370 RESID 222 (G): H 5.867 5.867 7.952 -2.085 RESID 223 (Q): N 120.227 120.227 118.499 1.728 RESID 223 (Q): HA 4.436 4.436 4.214 0.222 RESID 223 (Q): CA 51.100 51.100 56.212 -5.112 RESID 223 (Q): CB 27.570 27.570 28.289 -0.719 RESID 223 (Q): H 8.123 8.123 8.034 0.089 RESID 224 (L): N 125.745 125.745 120.857 4.888 RESID 224 (L): HA 4.467 4.467 3.985 0.482 RESID 224 (L): CA 50.060 50.060 54.754 -4.694 RESID 224 (L): CB 36.893 36.893 39.766 -2.873 RESID 224 (L): H 8.683 8.683 8.004 0.679 RESID 225 (P): HA 4.277 4.277 4.824 -0.547 RESID 225 (P): CA 59.348 59.348 60.410 -1.062 RESID 225 (P): CB 31.332 31.332 32.305 -0.973 RESID 226 (P): HA 4.212 4.212 4.483 -0.271 RESID 226 (P): CA 59.552 59.552 62.972 -3.420 RESID 226 (P): CB 28.575 28.575 32.656 -4.081 RESID 227 (R): N 122.257 122.257 117.691 4.566 RESID 227 (R): HA 4.026 4.026 4.528 -0.502 RESID 227 (R): CA 51.800 51.800 55.995 -4.195 RESID 227 (R): CB 27.425 27.425 31.470 -4.045 RESID 227 (R): H 8.242 8.242 8.353 -0.111 RESID 228 (N): N 122.350 122.350 117.625 4.725 RESID 228 (N): CB 36.230 36.230 38.205 -1.975 RESID 228 (N): H 8.118 8.118 7.916 0.202 RESID 229 (Y): N 121.595 121.595 118.680 2.915 RESID 229 (Y): CB 36.457 36.457 38.641 -2.184 RESID 229 (Y): H 7.980 7.980 7.003 0.977 RESID 230 (K): N 124.331 124.331 122.402 1.929 RESID 230 (K): H 8.493 8.493 8.654 -0.161 RESID 231 (N): CB 35.391 35.391 37.825 -2.434 RESID 232 (P): HA 3.959 3.959 4.302 -0.343 RESID 232 (P): CA 60.032 60.032 64.222 -4.190 RESID 233 (I): N 121.736 121.736 114.489 7.247 RESID 233 (I): HA 3.975 3.975 4.227 -0.252 RESID 233 (I): CA 56.870 56.870 59.647 -2.777 RESID 233 (I): CB 36.395 36.395 41.910 -5.515 RESID 233 (I): H 7.109 7.109 7.178 -0.069 RESID 234 (Y): N 127.901 127.901 120.919 6.982 RESID 234 (Y): HA 5.062 5.062 5.155 -0.093 RESID 234 (Y): CA 55.705 55.705 57.084 -1.379 RESID 234 (Y): CB 37.805 37.805 41.386 -3.581 RESID 234 (Y): H 9.341 9.341 8.871 0.470 RESID 235 (S): N 111.601 111.601 116.522 -4.921 RESID 235 (S): H 8.721 8.721 8.735 -0.014 RESID 236 (C): N 124.914 124.914 116.835 8.079 RESID 236 (C): HA 4.154 4.154 4.507 -0.353 RESID 236 (C): CA 59.700 59.700 57.863 1.837 RESID 236 (C): CB 24.610 24.610 30.111 -5.501 RESID 236 (C): H 8.971 8.971 7.926 1.045 RESID 237 (K): N 122.800 122.800 121.019 1.781 RESID 237 (K): HA 4.304 4.304 4.359 -0.055 RESID 237 (K): CA 51.609 51.609 57.711 -6.102 RESID 237 (K): H 8.362 8.362 8.213 0.149 RESID 238 (V): N 121.559 121.559 117.462 4.097 RESID 238 (V): HA 5.234 5.234 4.492 0.742 RESID 238 (V): CB 33.107 33.107 35.910 -2.803 RESID 238 (V): H 8.880 8.880 7.996 0.884 RESID 239 (F): N 127.003 127.003 127.949 -0.946 RESID 239 (F): H 7.406 7.406 8.076 -0.670 RESID 240 (L): N 128.555 128.555 129.283 -0.728 RESID 240 (L): HA 5.143 5.143 5.224 -0.081 RESID 240 (L): CA 49.556 49.556 53.724 -4.168 RESID 240 (L): CB 41.336 41.336 45.457 -4.121 RESID 240 (L): H 8.131 8.131 7.877 0.254 RESID 241 (G): N 108.779 108.779 111.391 -2.612 RESID 241 (G): CA 41.260 41.260 46.028 -4.768 RESID 241 (G): H 9.078 9.078 8.389 0.689 RESID 242 (G): N 112.950 112.950 105.921 7.029 RESID 242 (G): CA 43.174 43.174 45.448 -2.274 RESID 242 (G): H 8.119 8.119 7.975 0.144 RESID 243 (V): N 114.959 114.959 116.743 -1.784 RESID 243 (V): HA 3.950 3.950 4.494 -0.544 RESID 243 (V): CA 56.800 56.800 58.196 -1.396 RESID 243 (V): CB 28.034 28.034 32.412 -4.378 RESID 243 (V): H 7.480 7.480 7.189 0.291 RESID 244 (P): HA 3.801 3.801 4.492 -0.691 RESID 244 (P): CA 60.448 60.448 64.256 -3.808 RESID 245 (W): N 122.449 122.449 115.289 7.160 RESID 245 (W): HA 4.232 4.232 4.595 -0.363 RESID 245 (W): CA 55.336 55.336 56.880 -1.544 RESID 245 (W): CB 25.386 25.386 29.237 -3.851 RESID 245 (W): H 7.847 7.847 7.061 0.786 RESID 246 (D): N 116.494 116.494 121.445 -4.951 RESID 246 (D): HA 4.313 4.313 3.843 0.470 RESID 246 (D): CA 49.500 49.500 56.619 -7.119 RESID 246 (D): CB 35.471 35.471 40.729 -5.258 RESID 246 (D): H 7.953 7.953 7.290 0.663 RESID 247 (I): N 122.767 122.767 114.862 7.905 RESID 247 (I): HA 4.058 4.058 3.736 0.322 RESID 247 (I): CA 56.600 56.600 64.196 -7.596 RESID 247 (I): CB 36.332 36.332 36.533 -0.201 RESID 247 (I): H 7.077 7.077 8.687 -1.610 RESID 248 (T): N 112.724 112.724 110.320 2.404 RESID 248 (T): H 7.198 7.198 7.790 -0.592 RESID 249 (E): N 122.618 122.618 123.971 -1.353 RESID 249 (E): HA 3.882 3.882 4.072 -0.190 RESID 249 (E): CA 58.000 58.000 58.116 -0.116 RESID 249 (E): CB 27.030 27.030 29.026 -1.996 RESID 249 (E): H 9.308 9.308 8.634 0.674 RESID 250 (A): N 120.000 120.000 122.465 -2.465 RESID 250 (A): HA 4.008 4.008 4.116 -0.108 RESID 250 (A): CA 52.000 52.000 54.165 -2.165 RESID 250 (A): CB 15.057 15.057 17.983 -2.926 RESID 250 (A): H 8.484 8.484 8.317 0.167 RESID 251 (G): N 107.042 107.042 107.136 -0.094 RESID 251 (G): CA 44.257 44.257 46.562 -2.305 RESID 251 (G): H 7.841 7.841 7.870 -0.029 RESID 252 (L): N 124.962 124.962 122.108 2.854 RESID 252 (L): HA 3.997 3.997 3.941 0.056 RESID 252 (L): CA 55.660 55.660 56.756 -1.096 RESID 252 (L): CB 39.869 39.869 41.734 -1.865 RESID 252 (L): H 8.097 8.097 7.663 0.434 RESID 253 (V): N 121.233 121.233 119.018 2.215 RESID 253 (V): HA 3.403 3.403 2.673 0.730 RESID 253 (V): CA 64.418 64.418 66.167 -1.749 RESID 253 (V): CB 28.637 28.637 31.282 -2.646 RESID 253 (V): H 8.739 8.739 8.140 0.599 RESID 254 (N): N 116.255 116.255 116.219 0.036 RESID 254 (N): HA 4.215 4.215 4.472 -0.257 RESID 254 (N): CA 53.200 53.200 55.392 -2.192 RESID 254 (N): CB 35.334 35.334 38.133 -2.799 RESID 254 (N): H 8.414 8.414 7.725 0.689 RESID 255 (T): N 115.375 115.375 112.668 2.707 RESID 255 (T): HA 3.776 3.776 4.226 -0.450 RESID 255 (T): CA 63.571 63.571 64.524 -0.953 RESID 255 (T): CB 66.152 66.152 69.251 -3.099 RESID 255 (T): H 7.546 7.546 7.075 0.471 RESID 256 (F): N 115.027 115.027 116.830 -1.803 RESID 256 (F): CB 37.505 37.505 39.657 -2.152 RESID 256 (F): H 7.652 7.652 7.002 0.650 RESID 257 (R): N 121.388 121.388 122.044 -0.656 RESID 257 (R): HA 4.641 4.641 4.643 -0.002 RESID 257 (R): CB 25.500 25.500 30.058 -4.558 RESID 257 (R): H 8.636 8.636 7.810 0.826 RESID 258 (V): N 116.444 116.444 119.167 -2.723 RESID 258 (V): HA 3.741 3.741 3.858 -0.117 RESID 258 (V): CA 60.412 60.412 64.460 -4.048 RESID 258 (V): CB 27.681 27.681 30.651 -2.970 RESID 258 (V): H 6.779 6.779 8.319 -1.540 RESID 259 (F): N 119.712 119.712 118.086 1.626 RESID 259 (F): HA 4.460 4.460 4.742 -0.282 RESID 259 (F): CB 35.648 35.648 38.876 -3.228 RESID 259 (F): H 7.583 7.583 7.665 -0.082 RESID 260 (G): N 110.209 110.209 107.434 2.775 RESID 260 (G): CA 41.405 41.405 46.264 -4.859 RESID 260 (G): H 7.589 7.589 7.889 -0.300 RESID 261 (S): N 113.085 113.085 114.209 -1.124 RESID 261 (S): HA 4.257 4.257 4.535 -0.278 RESID 261 (S): CA 57.130 57.130 57.710 -0.580 RESID 261 (S): CB 60.391 60.391 63.227 -2.836 RESID 261 (S): H 8.002 8.002 8.298 -0.296 RESID 262 (L): N 124.036 124.036 121.573 2.463 RESID 262 (L): CB 41.152 41.152 42.640 -1.488 RESID 262 (L): H 8.232 8.232 7.833 0.399 RESID 263 (S): N 114.139 114.139 119.017 -4.878 RESID 263 (S): HA 4.404 4.404 4.706 -0.302 RESID 263 (S): CA 54.057 54.057 57.911 -3.854 RESID 263 (S): CB 62.986 62.986 64.317 -1.331 RESID 263 (S): H 8.018 8.018 8.717 -0.699 RESID 264 (V): N 120.516 120.516 126.131 -5.615 RESID 264 (V): HA 4.607 4.607 4.281 0.326 RESID 264 (V): CB 31.290 31.290 33.048 -1.758 RESID 264 (V): H 8.483 8.483 8.353 0.130 RESID 265 (E): N 124.416 124.416 128.212 -3.796 RESID 265 (E): HA 4.359 4.359 4.851 -0.492 RESID 265 (E): CA 51.600 51.600 55.701 -4.101 RESID 265 (E): CB 31.000 31.000 33.232 -2.232 RESID 265 (E): H 8.766 8.766 8.379 0.387 RESID 268 (G): N 111.903 111.903 107.382 4.521 RESID 268 (G): H 8.817 8.817 8.656 0.161 RESID 269 (K): N 125.582 125.582 119.403 6.179 RESID 269 (K): HA 3.926 3.926 4.420 -0.494 RESID 269 (K): CA 55.757 55.757 55.107 0.650 RESID 269 (K): H 7.822 7.822 7.568 0.254 RESID 270 (D): N 116.649 116.649 120.398 -3.749 RESID 270 (D): HA 4.444 4.444 4.368 0.076 RESID 270 (D): CA 50.535 50.535 54.442 -3.907 RESID 270 (D): CB 37.500 37.500 40.870 -3.369 RESID 270 (D): H 8.057 8.057 8.077 -0.020 RESID 271 (G): N 109.457 109.457 106.115 3.342 RESID 271 (G): CA 43.301 43.301 44.550 -1.249 RESID 271 (G): H 7.676 7.676 7.236 0.441 RESID 272 (K): N 125.251 125.251 119.042 6.209 RESID 272 (K): HA 3.957 3.957 3.819 0.138 RESID 272 (K): CA 54.500 54.500 56.505 -2.005 RESID 272 (K): CB 30.225 30.225 32.299 -2.074 RESID 272 (K): H 8.541 8.541 8.339 0.202 RESID 273 (H): N 117.100 117.100 115.873 1.227 RESID 273 (H): HA 5.104 5.104 4.362 0.742 RESID 273 (H): CA 50.422 50.422 55.318 -4.896 RESID 273 (H): CB 27.157 27.157 28.503 -1.346 RESID 273 (H): H 8.300 8.300 8.267 0.033 RESID 274 (P): CB 29.097 29.097 32.114 -3.018 RESID 275 (R): N 119.291 119.291 122.615 -3.324 RESID 275 (R): HA 4.483 4.483 4.823 -0.340 RESID 275 (R): CB 28.772 28.772 34.662 -5.890 RESID 275 (R): H 8.462 8.462 8.498 -0.036 RESID 276 (C): N 118.200 118.200 119.960 -1.760 RESID 276 (C): CB 26.419 26.419 30.526 -4.107 RESID 276 (C): H 7.761 7.761 8.476 -0.715 RESID 277 (P): HA 4.109 4.109 4.575 -0.466 RESID 277 (P): CA 60.725 60.725 61.858 -1.133 RESID 279 (K): N 118.721 118.721 116.074 2.647 RESID 279 (K): CB 30.831 30.831 30.939 -0.107 RESID 279 (K): H 7.631 7.631 7.597 0.034 RESID 280 (G): N 107.027 107.027 107.804 -0.777 RESID 280 (G): H 7.666 7.666 7.982 -0.316 RESID 281 (Y): N 116.436 116.436 114.311 2.125 RESID 281 (Y): HA 5.322 5.322 5.230 0.092 RESID 281 (Y): CA 52.118 52.118 55.518 -3.400 RESID 281 (Y): CB 38.957 38.957 41.126 -2.168 RESID 281 (Y): H 6.933 6.933 6.813 0.120 RESID 282 (V): N 113.158 113.158 113.874 -0.716 RESID 282 (V): CB 32.278 32.278 33.565 -1.287 RESID 282 (V): H 8.070 8.070 8.747 -0.677 RESID 283 (Y): N 117.748 117.748 116.312 1.436 RESID 283 (Y): CB 38.000 38.000 41.071 -3.071 RESID 283 (Y): H 8.730 8.730 7.801 0.929 RESID 284 (L): N 120.239 120.239 120.026 0.213 RESID 284 (L): CB 39.032 39.032 46.591 -7.559 RESID 284 (L): H 8.609 8.609 8.348 0.261 RESID 285 (V): N 122.272 122.272 118.963 3.309 RESID 285 (V): HA 3.995 3.995 4.831 -0.836 RESID 285 (V): CA 58.300 58.300 60.435 -2.135 RESID 285 (V): CB 28.109 28.109 33.808 -5.699 RESID 285 (V): H 8.476 8.476 8.413 0.063 RESID 286 (F): N 128.522 128.522 123.662 4.860 RESID 286 (F): CB 36.752 36.752 39.932 -3.180 RESID 286 (F): H 8.632 8.632 8.669 -0.037 RESID 287 (E): N 120.283 120.283 123.645 -3.362 RESID 287 (E): HA 3.922 3.922 3.856 0.066 RESID 287 (E): CA 56.105 56.105 56.601 -0.496 RESID 287 (E): CB 27.479 27.479 28.225 -0.746 RESID 287 (E): H 7.759 7.759 8.849 -1.090 RESID 288 (L): N 116.969 116.969 114.894 2.075 RESID 288 (L): HA 4.698 4.698 3.992 0.706 RESID 288 (L): CB 42.332 42.332 40.854 1.478 RESID 288 (L): H 8.334 8.334 8.394 -0.060 RESID 289 (E): N 126.093 126.093 117.478 8.615 RESID 289 (E): HA 3.700 3.700 4.829 -1.129 RESID 289 (E): CA 57.392 57.392 57.370 0.022 RESID 289 (E): CB 25.459 25.459 31.868 -6.409 RESID 289 (E): H 8.531 8.531 8.071 0.460 RESID 290 (K): N 117.668 117.668 119.943 -2.275 RESID 290 (K): HA 3.767 3.767 4.120 -0.353 RESID 290 (K): CA 55.988 55.988 59.275 -3.287 RESID 290 (K): CB 28.619 28.619 32.176 -3.557 RESID 290 (K): H 8.156 8.156 8.168 -0.012 RESID 291 (S): N 116.698 116.698 114.947 1.751 RESID 291 (S): HA 3.907 3.907 3.614 0.293 RESID 291 (S): CA 58.720 58.720 60.222 -1.502 RESID 291 (S): CB 60.000 60.000 61.971 -1.971 RESID 291 (S): H 7.469 7.469 7.398 0.071 RESID 292 (V): N 121.069 121.069 121.254 -0.185 RESID 292 (V): HA 2.578 2.578 2.846 -0.268 RESID 292 (V): CA 63.360 63.360 65.715 -2.355 RESID 292 (V): CB 28.330 28.330 30.690 -2.360 RESID 292 (V): H 6.979 6.979 6.878 0.101 RESID 293 (R): N 117.043 117.043 119.263 -2.220 RESID 293 (R): HA 3.327 3.327 3.942 -0.615 RESID 293 (R): CA 57.064 57.064 59.797 -2.733 RESID 293 (R): CB 26.557 26.557 30.114 -3.557 RESID 293 (R): H 6.697 6.697 7.527 -0.830 RESID 294 (S): N 115.787 115.787 115.361 0.426 RESID 294 (S): HA 4.024 4.024 4.239 -0.215 RESID 294 (S): CA 58.715 58.715 61.216 -2.501 RESID 294 (S): CB 59.891 59.891 63.119 -3.228 RESID 294 (S): H 7.754 7.754 7.540 0.214 RESID 295 (L): N 125.452 125.452 121.070 4.382 RESID 295 (L): HA 2.587 2.587 4.034 -1.447 RESID 295 (L): CA 54.505 54.505 58.067 -3.562 RESID 295 (L): CB 37.195 37.195 41.940 -4.745 RESID 295 (L): H 7.498 7.498 7.384 0.114 RESID 296 (L): N 117.897 117.897 112.020 5.877 RESID 296 (L): HA 3.615 3.615 4.341 -0.726 RESID 296 (L): CA 55.000 55.000 56.159 -1.159 RESID 296 (L): CB 36.579 36.579 41.249 -4.670 RESID 296 (L): H 7.912 7.912 7.259 0.653 RESID 297 (Q): N 117.700 117.700 116.159 1.541 RESID 297 (Q): HA 4.035 4.035 4.411 -0.376 RESID 297 (Q): CA 55.067 55.067 56.758 -1.691 RESID 297 (Q): CB 25.551 25.551 29.347 -3.796 RESID 297 (Q): H 7.425 7.425 7.665 -0.240 RESID 298 (A): N 121.364 121.364 121.322 0.042 RESID 298 (A): HA 4.517 4.517 4.475 0.042 RESID 298 (A): CA 49.605 49.605 52.839 -3.234 RESID 298 (A): CB 17.166 17.166 19.814 -2.648 RESID 298 (A): H 7.457 7.457 8.083 -0.626 RESID 299 (C): N 117.683 117.683 117.052 0.631 RESID 299 (C): HA 4.891 4.891 5.089 -0.198 RESID 299 (C): H 7.300 7.300 7.613 -0.313 RESID 300 (S): N 118.007 118.007 114.724 3.283 RESID 300 (S): CB 61.478 61.478 65.042 -3.564 RESID 300 (S): H 9.383 9.383 8.712 0.671 RESID 301 (H): N 120.843 120.843 119.360 1.483 RESID 301 (H): HA 4.989 4.989 5.090 -0.101 RESID 301 (H): CA 52.766 52.766 55.690 -2.924 RESID 301 (H): CB 28.152 28.152 33.721 -5.569 RESID 301 (H): H 8.381 8.381 8.580 -0.199 RESID 302 (D): N 125.287 125.287 120.962 4.325 RESID 302 (D): HA 4.817 4.817 4.912 -0.095 RESID 302 (D): CA 48.413 48.413 51.036 -2.623 RESID 302 (D): CB 38.405 38.405 43.589 -5.184 RESID 302 (D): H 8.505 8.505 7.475 1.030 RESID 303 (P): HA 4.278 4.278 4.664 -0.386 RESID 303 (P): CA 60.652 60.652 62.009 -1.357 RESID 303 (P): CB 29.066 29.066 30.459 -1.393 RESID 304 (L): N 120.962 120.962 116.309 4.653 RESID 304 (L): HA 4.224 4.224 3.834 0.390 RESID 304 (L): CA 51.800 51.800 55.431 -3.631 RESID 304 (L): CB 38.729 38.729 39.287 -0.558 RESID 304 (L): H 8.142 8.142 7.924 0.218 RESID 305 (S): N 117.041 117.041 118.602 -1.561 RESID 305 (S): CB 60.600 60.600 62.119 -1.519 RESID 305 (S): H 7.552 7.552 9.194 -1.642 RESID 306 (P): HA 4.289 4.289 4.498 -0.209 RESID 306 (P): CA 61.348 61.348 62.987 -1.639 RESID 306 (P): CB 28.936 28.936 31.833 -2.897 RESID 307 (D): N 117.212 117.212 116.381 0.831 RESID 307 (D): HA 4.448 4.448 4.236 0.212 RESID 307 (D): CA 51.351 51.351 55.282 -3.931 RESID 307 (D): CB 38.105 38.105 40.049 -1.944 RESID 307 (D): H 7.952 7.952 7.834 0.118 RESID 308 (G): N 108.572 108.572 106.448 2.124 RESID 308 (G): CA 43.120 43.120 45.120 -2.000 RESID 308 (G): H 7.953 7.953 8.159 -0.206 RESID 309 (L): N 121.447 121.447 116.324 5.123 RESID 309 (L): HA 4.311 4.311 4.715 -0.404 RESID 309 (L): CA 51.650 51.650 52.762 -1.112 RESID 309 (L): CB 39.532 39.532 44.573 -5.041 RESID 309 (L): H 7.780 7.780 7.883 -0.103 RESID 310 (S): N 116.971 116.971 115.848 1.123 RESID 310 (S): HA 4.406 4.406 4.230 0.176 RESID 310 (S): CA 55.048 55.048 59.324 -4.276 RESID 310 (S): CB 61.180 61.180 63.609 -2.429 RESID 310 (S): H 8.039 8.039 8.304 -0.265 RESID 311 (E): N 122.896 122.896 124.960 -2.064 RESID 311 (E): CB 29.305 29.305 33.697 -4.392 RESID 311 (E): H 8.209 8.209 7.696 0.513 RESID 312 (Y): N 122.736 122.736 119.279 3.457 RESID 312 (Y): HA 5.114 5.114 4.864 0.250 RESID 312 (Y): CA 54.166 54.166 57.174 -3.008 RESID 312 (Y): CB 37.905 37.905 41.182 -3.277 RESID 312 (Y): H 8.540 8.540 8.563 -0.023 RESID 313 (Y): N 118.915 118.915 118.234 0.681 RESID 313 (Y): HA 5.110 5.110 5.401 -0.291 RESID 313 (Y): CA 54.492 54.492 56.921 -2.429 RESID 313 (Y): H 8.616 8.616 9.089 -0.473 RESID 314 (F): N 125.367 125.367 120.822 4.545 RESID 314 (F): HA 5.546 5.546 5.071 0.475 RESID 314 (F): CA 54.083 54.083 56.575 -2.492 RESID 314 (F): H 9.480 9.480 8.825 0.655 RESID 315 (K): N 127.412 127.412 121.659 5.753 RESID 315 (K): HA 4.969 4.969 4.384 0.585 RESID 315 (K): CA 53.717 53.717 54.819 -1.102 RESID 315 (K): CB 30.210 30.210 34.611 -4.401 RESID 315 (K): H 7.404 7.404 7.472 -0.068 RESID 316 (M): N 122.537 122.537 119.131 3.406 RESID 316 (M): CB 33.595 33.595 32.317 1.278 RESID 316 (M): H 8.668 8.668 8.365 0.303 RESID 317 (S): N 115.991 115.991 116.135 -0.144 RESID 317 (S): HA 4.811 4.811 4.720 0.091 RESID 317 (S): CA 54.400 54.400 58.917 -4.517 RESID 317 (S): CB 62.700 62.700 63.883 -1.183 RESID 317 (S): H 8.261 8.261 7.863 0.398 RESID 318 (S): N 119.351 119.351 117.142 2.209 RESID 318 (S): H 8.712 8.712 8.617 0.095 RESID 320 (R): N 116.241 116.241 116.112 0.129 RESID 320 (R): HA 4.173 4.173 4.180 -0.007 RESID 320 (R): CA 53.343 53.343 57.145 -3.802 RESID 320 (R): CB 26.678 26.678 30.322 -3.644 RESID 320 (R): H 8.467 8.467 8.175 0.292 RESID 321 (M): N 119.464 119.464 116.539 2.925 RESID 321 (M): CB 30.305 30.305 34.604 -4.299 RESID 321 (M): H 7.657 7.657 7.381 0.276 RESID 322 (R): N 123.100 123.100 119.528 3.572 RESID 322 (R): H 8.239 8.239 8.145 0.094 RESID 323 (C): N 119.900 119.900 116.198 3.702 RESID 323 (C): HA 4.062 4.062 4.466 -0.404 RESID 323 (C): CA 55.848 55.848 59.464 -3.616 RESID 323 (C): CB 24.344 24.344 28.855 -4.511 RESID 323 (C): H 8.335 8.335 8.591 -0.256 RESID 324 (K): N 126.400 126.400 119.823 6.577 RESID 324 (K): HA 4.339 4.339 4.519 -0.180 RESID 324 (K): CA 51.770 51.770 55.625 -3.855 RESID 324 (K): CB 31.952 31.952 33.888 -1.936 RESID 324 (K): H 8.687 8.687 7.859 0.828 RESID 325 (E): N 126.339 126.339 121.320 5.019 RESID 325 (E): CB 27.457 27.457 30.558 -3.101 RESID 325 (E): H 8.612 8.612 8.555 0.057 RESID 326 (V): N 124.540 124.540 118.770 5.770 RESID 326 (V): HA 4.598 4.598 4.338 0.260 RESID 326 (V): CB 31.062 31.062 35.946 -4.884 RESID 326 (V): H 9.125 9.125 8.516 0.609 RESID 327 (Q): N 126.554 126.554 123.608 2.946 RESID 327 (Q): CB 26.648 26.648 31.255 -4.607 RESID 327 (Q): H 8.843 8.843 8.620 0.223 RESID 328 (V): N 128.378 128.378 118.813 9.565 RESID 328 (V): CB 28.740 28.740 35.730 -6.990 RESID 328 (V): H 8.404 8.404 8.618 -0.214 RESID 329 (I): N 127.033 127.033 120.059 6.974 RESID 329 (I): HA 5.034 5.034 5.040 -0.006 RESID 329 (I): CB 35.900 35.900 39.274 -3.374 RESID 329 (I): H 9.475 9.475 8.464 1.011 RESID 330 (P): HA 5.209 5.209 4.717 0.492 RESID 330 (P): CA 59.600 59.600 62.232 -2.632 RESID 331 (W): N 120.805 120.805 121.013 -0.208 RESID 331 (W): CB 29.589 29.589 30.906 -1.317 RESID 331 (W): H 10.250 10.250 8.260 1.990 RESID 332 (V): N 130.500 130.500 125.021 5.479 RESID 332 (V): HA 4.886 4.886 4.489 0.397 RESID 332 (V): CA 57.871 57.871 60.225 -2.354 RESID 332 (V): CB 28.900 28.900 33.883 -4.983 RESID 332 (V): H 7.842 7.842 7.809 0.033 RESID 333 (L): N 125.955 125.955 128.082 -2.127 RESID 333 (L): HA 4.080 4.080 4.206 -0.126 RESID 333 (L): CA 55.500 55.500 57.949 -2.449 RESID 333 (L): CB 37.573 37.573 42.110 -4.537 RESID 333 (L): H 8.452 8.452 8.859 -0.407 RESID 334 (A): N 120.741 120.741 117.272 3.469 RESID 334 (A): HA 4.096 4.096 3.992 0.104 RESID 334 (A): CA 51.210 51.210 53.388 -2.178 RESID 334 (A): CB 15.908 15.908 18.141 -2.233 RESID 334 (A): H 7.952 7.952 8.360 -0.408 RESID 335 (D): N 116.263 116.263 116.239 0.024 RESID 335 (D): HA 4.921 4.921 4.698 0.223 RESID 335 (D): CA 52.320 52.320 54.734 -2.414 RESID 335 (D): H 7.677 7.677 7.658 0.019 RESID 336 (S): N 113.949 113.949 115.658 -1.709 RESID 336 (S): CB 61.415 61.415 64.309 -2.894 RESID 336 (S): H 7.891 7.891 8.006 -0.115 RESID 337 (N): N 117.100 117.100 117.049 0.051 RESID 337 (N): HA 5.250 5.250 5.038 0.212 RESID 337 (N): CA 50.433 50.433 52.442 -2.009 RESID 337 (N): CB 41.491 41.491 41.100 0.391 RESID 337 (N): H 7.434 7.434 7.530 -0.096 RESID 338 (F): N 121.800 121.800 118.658 3.142 RESID 338 (F): CB 38.609 38.609 42.969 -4.360 RESID 338 (F): H 8.619 8.619 8.652 -0.033 RESID 339 (V): N 127.256 127.256 121.122 6.134 RESID 339 (V): HA 4.056 4.056 4.877 -0.821 RESID 339 (V): CA 57.700 57.700 59.662 -1.962 RESID 339 (V): CB 30.120 30.120 34.441 -4.321 RESID 339 (V): H 7.764 7.764 7.715 0.049 RESID 340 (R): N 126.521 126.521 124.074 2.447 RESID 340 (R): HA 3.806 3.806 4.537 -0.731 RESID 340 (R): CA 54.556 54.556 54.980 -0.424 RESID 340 (R): CB 28.252 28.252 31.244 -2.993 RESID 340 (R): H 7.732 7.732 8.992 -1.260 RESID 341 (S): N 112.448 112.448 115.190 -2.742 RESID 341 (S): HA 4.809 4.809 4.895 -0.086 RESID 341 (S): CA 51.743 51.743 55.624 -3.881 RESID 341 (S): CB 61.450 61.450 64.968 -3.518 RESID 341 (S): H 7.501 7.501 7.837 -0.336 RESID 342 (P): HA 4.146 4.146 4.335 -0.189 RESID 342 (P): CA 60.820 60.820 63.244 -2.424 RESID 342 (P): CB 29.078 29.078 31.222 -2.144 RESID 343 (S): N 113.854 113.854 117.763 -3.909 RESID 343 (S): HA 4.182 4.182 4.089 0.093 RESID 343 (S): CA 55.912 55.912 58.776 -2.865 RESID 343 (S): CB 57.500 57.500 62.730 -5.230 RESID 343 (S): H 8.012 8.012 8.393 -0.381 RESID 344 (Q): HA 3.729 3.729 4.345 -0.616 RESID 344 (Q): CA 54.023 54.023 56.539 -2.517 RESID 345 (R): N 122.400 122.400 121.678 0.722 RESID 345 (R): HA 4.128 4.128 4.235 -0.107 RESID 345 (R): CA 52.652 52.652 55.132 -2.480 RESID 345 (R): CB 28.152 28.152 30.965 -2.813 RESID 345 (R): H 8.146 8.146 8.435 -0.289 RESID 346 (L): N 126.187 126.187 120.594 5.593 RESID 346 (L): HA 4.087 4.087 4.299 -0.212 RESID 346 (L): CA 50.752 50.752 53.503 -2.751 RESID 346 (L): CB 37.727 37.727 42.254 -4.527 RESID 346 (L): H 8.394 8.394 8.116 0.278 RESID 347 (D): N 125.035 125.035 121.513 3.522 RESID 347 (D): HA 3.891 3.891 4.919 -1.028 RESID 347 (D): CA 48.457 48.457 51.211 -2.754 RESID 347 (D): CB 39.439 39.439 41.956 -2.517 RESID 347 (D): H 7.647 7.647 8.498 -0.851 RESID 348 (P): HA 4.007 4.007 4.410 -0.403 RESID 348 (P): CA 62.347 62.347 64.261 -1.914 RESID 349 (S): N 113.510 113.510 110.783 2.727 RESID 349 (S): HA 4.175 4.175 4.652 -0.477 RESID 349 (S): CA 57.172 57.172 57.894 -0.722 RESID 349 (S): H 8.291 8.291 8.254 0.037 RESID 350 (R): N 120.040 120.040 122.305 -2.265 RESID 350 (R): HA 3.622 3.622 4.728 -1.106 RESID 350 (R): CA 51.600 51.600 55.967 -4.367 RESID 350 (R): CB 27.914 27.914 32.255 -4.340 RESID 350 (R): H 7.203 7.203 7.902 -0.699 RESID 351 (T): N 118.200 118.200 115.969 2.231 RESID 351 (T): HA 4.510 4.510 5.124 -0.614 RESID 351 (T): CA 58.805 58.805 60.832 -2.027 RESID 351 (T): CB 67.675 67.675 70.694 -3.019 RESID 351 (T): H 7.157 7.157 8.310 -1.153 RESID 352 (V): N 118.051 118.051 119.029 -0.978 RESID 352 (V): HA 5.066 5.066 4.643 0.423 RESID 352 (V): CA 55.550 55.550 59.520 -3.970 RESID 352 (V): CB 30.362 30.362 34.612 -4.250 RESID 352 (V): H 9.381 9.381 7.906 1.475 RESID 353 (F): N 124.450 124.450 123.691 0.759 RESID 353 (F): HA 4.925 4.925 5.036 -0.111 RESID 353 (F): CA 53.600 53.600 58.040 -4.440 RESID 353 (F): CB 38.992 38.992 41.030 -2.038 RESID 353 (F): H 9.310 9.310 8.204 1.106 RESID 354 (V): N 126.588 126.588 127.115 -0.527 RESID 354 (V): CB 29.794 29.794 34.978 -5.184 RESID 354 (V): H 8.226 8.226 8.080 0.146 RESID 355 (G): N 113.064 113.064 111.953 1.111 RESID 355 (G): CA 40.400 40.400 45.491 -5.091 RESID 355 (G): H 8.953 8.953 8.408 0.545 RESID 356 (A): N 119.100 119.100 120.889 -1.789 RESID 356 (A): HA 3.867 3.867 4.107 -0.240 RESID 356 (A): CA 49.376 49.376 53.507 -4.131 RESID 356 (A): CB 13.912 13.912 17.236 -3.324 RESID 356 (A): H 8.297 8.297 8.281 0.016 RESID 357 (L): N 114.579 114.579 114.564 0.015 RESID 357 (L): HA 3.568 3.568 5.117 -1.549 RESID 357 (L): CA 52.572 52.572 53.352 -0.780 RESID 357 (L): CB 39.000 39.000 41.824 -2.824 RESID 357 (L): H 7.797 7.797 7.553 0.244 RESID 359 (G): N 116.445 116.445 104.173 12.272 RESID 359 (G): CA 43.900 43.900 45.229 -1.329 RESID 359 (G): H 8.041 8.041 8.421 -0.380 RESID 360 (M): N 119.793 119.793 113.681 6.112 RESID 360 (M): CB 29.357 29.357 33.967 -4.609 RESID 360 (M): H 9.831 9.831 7.518 2.313 RESID 361 (L): N 118.702 118.702 122.973 -4.271 RESID 361 (L): CB 39.959 39.959 44.162 -4.203 RESID 361 (L): H 7.428 7.428 7.510 -0.082 RESID 362 (N): N 117.397 117.397 117.169 0.228 RESID 362 (N): CB 36.157 36.157 40.954 -4.797 RESID 362 (N): H 7.258 7.258 7.886 -0.628 RESID 363 (A): N 122.300 122.300 120.478 1.822 RESID 363 (A): CB 14.500 14.500 18.844 -4.344 RESID 363 (A): H 8.303 8.303 8.764 -0.461 RESID 364 (E): N 119.315 119.315 118.399 0.916 RESID 364 (E): HA 2.756 2.756 3.517 -0.761 RESID 364 (E): CA 56.290 56.290 58.580 -2.289 RESID 364 (E): CB 24.819 24.819 29.450 -4.631 RESID 364 (E): H 8.105 8.105 8.133 -0.028 RESID 365 (A): N 120.919 120.919 122.235 -1.316 RESID 365 (A): HA 3.507 3.507 4.124 -0.617 RESID 365 (A): CA 52.305 52.305 54.436 -2.131 RESID 365 (A): CB 16.307 16.307 18.808 -2.501 RESID 365 (A): H 7.828 7.828 7.748 0.080 RESID 366 (L): N 117.679 117.679 118.922 -1.243 RESID 366 (L): HA 3.515 3.515 3.897 -0.382 RESID 366 (L): CA 54.761 54.761 57.214 -2.453 RESID 366 (L): CB 39.200 39.200 41.609 -2.409 RESID 366 (L): H 7.688 7.688 7.471 0.217 RESID 367 (A): N 117.600 117.600 120.843 -3.243 RESID 367 (A): HA 3.534 3.534 3.679 -0.145 RESID 367 (A): CA 51.844 51.844 54.416 -2.572 RESID 367 (A): CB 15.450 15.450 17.317 -1.867 RESID 367 (A): H 7.969 7.969 7.660 0.309 RESID 368 (A): N 121.177 121.177 120.663 0.514 RESID 368 (A): HA 3.716 3.716 3.985 -0.269 RESID 368 (A): CA 52.237 52.237 54.666 -2.429 RESID 368 (A): CB 14.735 14.735 18.274 -3.539 RESID 368 (A): H 7.736 7.736 7.279 0.457 RESID 369 (I): N 118.905 118.905 117.987 0.918 RESID 369 (I): HA 2.305 2.305 3.636 -1.331 RESID 369 (I): CA 61.408 61.408 64.798 -3.390 RESID 369 (I): CB 35.174 35.174 37.979 -2.805 RESID 369 (I): H 7.819 7.819 7.366 0.453 RESID 370 (L): N 115.991 115.991 117.826 -1.835 RESID 370 (L): HA 3.921 3.921 3.916 0.005 RESID 370 (L): CA 56.305 56.305 55.274 1.031 RESID 370 (L): H 7.463 7.463 7.742 -0.279 RESID 371 (N): N 121.551 121.551 116.688 4.863 RESID 371 (N): HA 4.151 4.151 5.066 -0.915 RESID 371 (N): CA 55.000 55.000 53.814 1.186 RESID 371 (N): H 8.662 8.662 7.697 0.965 RESID 372 (D): N 122.300 122.300 119.420 2.880 RESID 372 (D): HA 4.279 4.279 4.618 -0.339 RESID 372 (D): CA 54.200 54.200 55.455 -1.255 RESID 372 (D): CB 37.511 37.511 41.499 -3.988 RESID 372 (D): H 8.388 8.388 7.604 0.784 RESID 373 (L): N 115.880 115.880 119.564 -3.684 RESID 373 (L): HA 3.859 3.859 3.987 -0.128 RESID 373 (L): CA 53.800 53.800 56.631 -2.831 RESID 373 (L): CB 38.730 38.730 41.886 -3.156 RESID 373 (L): H 7.095 7.095 7.301 -0.206 RESID 374 (F): N 115.377 115.377 114.185 1.192 RESID 374 (F): HA 4.155 4.155 4.584 -0.429 RESID 374 (F): CA 54.750 54.750 57.351 -2.601 RESID 374 (F): H 8.142 8.142 7.620 0.522 RESID 375 (G): N 111.480 111.480 105.927 5.553 RESID 375 (G): CA 41.382 41.382 44.799 -3.417 RESID 375 (G): H 8.154 8.154 7.484 0.670 RESID 376 (G): N 99.757 99.757 107.505 -7.748 RESID 376 (G): CA 44.360 44.360 45.059 -0.699 RESID 376 (G): H 7.762 7.762 8.167 -0.405 RESID 377 (V): N 120.698 120.698 121.723 -1.025 RESID 377 (V): HA 3.596 3.596 4.456 -0.860 RESID 377 (V): CA 62.152 62.152 61.617 0.535 RESID 377 (V): CB 29.000 29.000 35.858 -6.858 RESID 377 (V): H 8.092 8.092 8.024 0.068 RESID 378 (V): N 120.667 120.667 126.717 -6.050 RESID 378 (V): HA 4.344 4.344 4.448 -0.104 RESID 378 (V): CA 58.652 58.652 61.941 -3.289 RESID 378 (V): CB 30.509 30.509 35.094 -4.585 RESID 378 (V): H 8.678 8.678 8.634 0.044 RESID 379 (Y): N 123.434 123.434 119.258 4.176 RESID 379 (Y): HA 5.514 5.514 5.543 -0.029 RESID 379 (Y): CA 53.800 53.800 56.313 -2.513 RESID 379 (Y): CB 40.805 40.805 42.120 -1.315 RESID 379 (Y): H 7.306 7.306 7.867 -0.561 RESID 380 (A): N 128.804 128.804 125.653 3.151 RESID 380 (A): HA 4.768 4.768 4.853 -0.085 RESID 380 (A): CA 48.025 48.025 50.362 -2.337 RESID 380 (A): CB 21.650 21.650 22.569 -0.919 RESID 380 (A): H 8.063 8.063 8.472 -0.409 RESID 381 (G): N 107.523 107.523 108.669 -1.146 RESID 381 (G): CA 41.262 41.262 43.773 -2.511 RESID 381 (G): H 8.706 8.706 8.890 -0.184 RESID 382 (I): HA 4.034 4.034 4.783 -0.749 RESID 382 (I): CA 55.952 55.952 59.042 -3.091 RESID 382 (I): CB 35.752 35.752 40.283 -4.532 RESID 383 (D): N 128.890 128.890 125.191 3.699 RESID 383 (D): HA 4.123 4.123 4.840 -0.717 RESID 383 (D): CA 55.300 55.300 52.821 2.479 RESID 383 (D): CB 37.305 37.305 43.782 -6.477 RESID 383 (D): H 8.729 8.729 8.946 -0.217 RESID 384 (T): N 112.389 112.389 110.882 1.507 RESID 384 (T): HA 4.715 4.715 4.455 0.260 RESID 384 (T): CA 56.409 56.409 60.395 -3.986 RESID 384 (T): CB 70.248 70.248 71.581 -1.333 RESID 384 (T): H 8.346 8.346 8.111 0.235 RESID 385 (D): N 121.391 121.391 123.401 -2.010 RESID 385 (D): CB 38.550 38.550 40.749 -2.199 RESID 385 (D): H 8.505 8.505 8.332 0.173 RESID 386 (K): CB 28.178 28.178 29.200 -1.022 RESID 387 (H): N 119.636 119.636 114.446 5.190 RESID 387 (H): HA 4.010 4.010 4.594 -0.584 RESID 387 (H): CA 53.600 53.600 55.144 -1.544 RESID 387 (H): H 8.032 8.032 7.720 0.312 RESID 388 (K): N 119.631 119.631 119.272 0.359 RESID 388 (K): CB 26.532 26.532 31.487 -4.955 RESID 388 (K): H 8.722 8.722 7.964 0.758 RESID 389 (Y): N 122.155 122.155 115.809 6.346 RESID 389 (Y): CB 39.577 39.577 37.142 2.435 RESID 389 (Y): H 8.009 8.009 7.820 0.189 RESID 390 (P): CB 30.051 30.051 32.016 -1.965 RESID 391 (I): N 113.592 113.592 118.995 -5.403 RESID 391 (I): HA 4.144 4.144 3.898 0.246 RESID 391 (I): CA 60.021 60.021 62.498 -2.478 RESID 391 (I): H 7.308 7.308 8.535 -1.227 RESID 392 (G): N 110.863 110.863 103.741 7.122 RESID 392 (G): CA 43.165 43.165 45.289 -2.124 RESID 392 (G): H 8.098 8.098 8.610 -0.512 RESID 393 (S): N 111.682 111.682 115.007 -3.325 RESID 393 (S): HA 5.218 5.218 5.507 -0.289 RESID 393 (S): CA 53.762 53.762 57.280 -3.518 RESID 393 (S): CB 64.965 64.965 66.642 -1.677 RESID 393 (S): H 7.053 7.053 7.803 -0.750 RESID 394 (G): N 110.075 110.075 109.425 0.650 RESID 394 (G): CA 42.752 42.752 45.811 -3.059 RESID 394 (G): H 8.951 8.951 7.788 1.163 RESID 395 (R): N 120.028 120.028 117.284 2.744 RESID 395 (R): HA 5.496 5.496 5.299 0.197 RESID 395 (R): CA 51.392 51.392 54.964 -3.572 RESID 395 (R): CB 31.181 31.181 34.668 -3.487 RESID 395 (R): H 9.049 9.049 8.394 0.655 RESID 396 (V): N 119.901 119.901 120.797 -0.896 RESID 396 (V): HA 5.513 5.513 4.615 0.898 RESID 396 (V): CA 58.482 58.482 60.354 -1.872 RESID 396 (V): CB 32.700 32.700 35.673 -2.973 RESID 396 (V): H 8.331 8.331 7.987 0.344 RESID 397 (T): N 124.626 124.626 121.896 2.730 RESID 397 (T): CB 67.965 67.965 69.814 -1.849 RESID 397 (T): H 8.740 8.740 8.389 0.351 RESID 398 (F): N 126.000 126.000 124.419 1.581 RESID 398 (F): HA 5.518 5.518 4.584 0.934 RESID 398 (F): CA 53.898 53.898 58.203 -4.305 RESID 398 (F): CB 40.472 40.472 40.709 -0.237 RESID 398 (F): H 8.710 8.710 8.654 0.056 RESID 399 (N): N 116.947 116.947 118.181 -1.234 RESID 399 (N): CB 35.503 35.503 40.775 -5.272 RESID 399 (N): H 9.754 9.754 9.004 0.750 RESID 400 (N): N 112.569 112.569 118.614 -6.045 RESID 400 (N): HA 4.885 4.885 4.972 -0.087 RESID 400 (N): CA 49.692 49.692 52.756 -3.064 RESID 400 (N): H 7.368 7.368 8.207 -0.839 RESID 401 (Q): N 123.400 123.400 120.541 2.859 RESID 401 (Q): H 9.082 9.082 8.787 0.295 RESID 402 (R): N 121.621 121.621 119.935 1.686 RESID 402 (R): HA 3.858 3.858 4.000 -0.142 RESID 402 (R): CA 57.262 57.262 59.087 -1.825 RESID 402 (R): CB 26.200 26.200 29.298 -3.098 RESID 402 (R): H 8.166 8.166 8.669 -0.503 RESID 403 (S): N 118.874 118.874 115.156 3.718 RESID 403 (S): HA 3.747 3.747 3.747 -0.000 RESID 403 (S): CA 59.848 59.848 60.386 -0.538 RESID 403 (S): H 8.757 8.757 7.889 0.868 RESID 404 (Y): N 118.993 118.993 122.588 -3.595 RESID 404 (Y): HA 3.000 3.000 4.043 -1.043 RESID 404 (Y): CA 57.800 57.800 61.789 -3.989 RESID 404 (Y): H 6.176 6.176 7.677 -1.501 RESID 405 (L): N 118.789 118.789 116.862 1.927 RESID 405 (L): HA 3.465 3.465 4.205 -0.740 RESID 405 (L): CA 54.157 54.157 56.808 -2.651 RESID 405 (L): CB 38.543 38.543 40.666 -2.123 RESID 405 (L): H 8.307 8.307 7.590 0.717 RESID 406 (K): N 121.409 121.409 120.089 1.320 RESID 406 (K): HA 3.671 3.671 4.012 -0.341 RESID 406 (K): CA 56.362 56.362 58.406 -2.044 RESID 406 (K): CB 29.700 29.700 32.088 -2.388 RESID 406 (K): H 7.951 7.951 7.356 0.595 RESID 407 (A): N 124.066 124.066 121.324 2.742 RESID 407 (A): HA 2.378 2.378 4.002 -1.624 RESID 407 (A): CA 51.505 51.505 54.781 -3.276 RESID 407 (A): CB 15.504 15.504 18.165 -2.660 RESID 407 (A): H 6.959 6.959 7.010 -0.051 RESID 408 (V): N 114.077 114.077 116.111 -2.034 RESID 408 (V): HA 3.093 3.093 3.779 -0.686 RESID 408 (V): CA 62.520 62.520 65.009 -2.489 RESID 408 (V): CB 28.750 28.750 31.294 -2.544 RESID 408 (V): H 7.469 7.469 7.536 -0.067 RESID 409 (S): N 114.801 114.801 116.219 -1.418 RESID 409 (S): HA 4.015 4.015 4.311 -0.296 RESID 409 (S): CA 57.888 57.888 59.655 -1.767 RESID 409 (S): CB 60.140 60.140 63.433 -3.293 RESID 409 (S): H 7.740 7.740 7.770 -0.030 RESID 410 (A): N 124.466 124.466 123.368 1.098 RESID 410 (A): HA 4.075 4.075 4.279 -0.204 RESID 410 (A): CA 51.996 51.996 52.387 -0.391 RESID 410 (A): CB 16.000 16.000 19.435 -3.435 RESID 410 (A): H 7.468 7.468 7.494 -0.026 RESID 411 (A): N 114.674 114.674 119.864 -5.190 RESID 411 (A): HA 3.936 3.936 4.063 -0.127 RESID 411 (A): CA 54.552 54.552 54.246 0.306 RESID 411 (A): CB 15.857 15.857 18.263 -2.406 RESID 411 (A): H 7.193 7.193 8.271 -1.078 RESID 412 (F): N 119.450 119.450 116.572 2.878 RESID 412 (F): HA 5.405 5.405 5.407 -0.002 RESID 412 (F): CA 53.754 53.754 57.073 -3.319 RESID 412 (F): CB 40.405 40.405 42.547 -2.142 RESID 412 (F): H 9.011 9.011 7.748 1.263 RESID 413 (V): N 117.908 117.908 119.324 -1.416 RESID 413 (V): CB 33.273 33.273 34.922 -1.649 RESID 413 (V): H 8.389 8.389 8.461 -0.072 RESID 414 (E): N 128.444 128.444 118.196 10.248 RESID 414 (E): HA 5.231 5.231 4.884 0.347 RESID 414 (E): CA 52.975 52.975 54.679 -1.704 RESID 414 (E): CB 28.698 28.698 33.090 -4.393 RESID 414 (E): H 9.022 9.022 8.008 1.014 RESID 415 (I): N 129.990 129.990 123.057 6.933 RESID 415 (I): CB 36.922 36.922 40.345 -3.423 RESID 415 (I): H 9.098 9.098 9.093 0.005 RESID 416 (K): N 128.953 128.953 127.068 1.885 RESID 416 (K): HA 4.925 4.925 5.069 -0.144 RESID 416 (K): CA 52.800 52.800 54.035 -1.235 RESID 416 (K): CB 31.000 31.000 35.485 -4.485 RESID 416 (K): H 9.154 9.154 8.555 0.599 RESID 417 (T): N 114.926 114.926 116.984 -2.058 RESID 417 (T): HA 4.864 4.864 4.553 0.311 RESID 417 (T): CA 55.919 55.919 61.357 -5.438 RESID 417 (T): CB 69.375 69.375 71.278 -1.903 RESID 417 (T): H 8.095 8.095 8.247 -0.152 RESID 418 (T): N 112.719 112.719 114.859 -2.140 RESID 418 (T): HA 3.835 3.835 4.211 -0.376 RESID 418 (T): CA 61.900 61.900 63.991 -2.091 RESID 418 (T): CB 65.720 65.720 68.927 -3.207 RESID 418 (T): H 8.451 8.451 8.076 0.375 RESID 419 (K): N 117.185 117.185 116.139 1.046 RESID 419 (K): HA 4.314 4.314 4.337 -0.023 RESID 419 (K): CA 53.000 53.000 56.152 -3.152 RESID 419 (K): CB 31.400 31.400 33.450 -2.050 RESID 419 (K): H 7.401 7.401 7.646 -0.245 RESID 420 (F): N 114.770 114.770 120.835 -6.065 RESID 420 (F): HA 4.816 4.816 4.777 0.039 RESID 420 (F): CA 54.297 54.297 57.986 -3.689 RESID 420 (F): CB 37.500 37.500 41.759 -4.259 RESID 420 (F): H 6.878 6.878 7.636 -0.758 RESID 421 (T): N 116.972 116.972 117.424 -0.452 RESID 421 (T): HA 5.462 5.462 5.139 0.323 RESID 421 (T): CA 57.964 57.964 60.486 -2.522 RESID 421 (T): CB 68.120 68.120 71.324 -3.204 RESID 421 (T): H 8.395 8.395 7.827 0.568 RESID 422 (K): N 127.047 127.047 125.759 1.288 RESID 422 (K): CB 34.363 34.363 35.827 -1.464 RESID 422 (K): H 9.248 9.248 8.977 0.271 RESID 423 (K): N 128.818 128.818 118.553 10.265 RESID 423 (K): HA 5.198 5.198 5.041 0.157 RESID 423 (K): CA 52.759 52.759 54.901 -2.142 RESID 423 (K): CB 30.178 30.178 36.416 -6.239 RESID 423 (K): H 8.696 8.696 8.432 0.264 RESID 424 (V): N 121.380 121.380 115.728 5.652 RESID 424 (V): HA 5.047 5.047 4.745 0.302 RESID 424 (V): CA 56.500 56.500 60.258 -3.758 RESID 424 (V): CB 29.705 29.705 35.176 -5.471 RESID 424 (V): H 8.953 8.953 8.240 0.713 RESID 425 (Q): N 123.533 123.533 124.011 -0.478 RESID 425 (Q): HA 4.790 4.790 5.650 -0.860 RESID 425 (Q): CA 51.805 51.805 53.827 -2.022 RESID 425 (Q): CB 28.900 28.900 33.611 -4.711 RESID 425 (Q): H 7.855 7.855 8.470 -0.615 RESID 426 (I): N 125.572 125.572 122.041 3.531 RESID 426 (I): CB 36.957 36.957 41.504 -4.547 RESID 426 (I): H 8.423 8.423 8.108 0.315 RESID 427 (D): N 127.304 127.304 126.721 0.583 RESID 427 (D): HA 5.323 5.323 5.242 0.081 RESID 427 (D): CA 48.890 48.890 51.873 -2.983 RESID 427 (D): CB 41.791 41.791 43.684 -1.893 RESID 427 (D): H 8.972 8.972 8.574 0.398 N HA C CA CB H RESID 220 (W): 2.609 ----- ----- ----- -0.468 0.208 RESID 221 (S): 6.227 1.657 ----- -5.871 -1.128 -0.293 RESID 222 (G): 0.208 ----- ----- -3.370 ----- -2.085 RESID 223 (Q): 1.728 0.222 ----- -5.112 -0.719 0.089 RESID 224 (L): 4.888 0.482 ----- -4.694 -2.873 0.679 RESID 225 (P): ----- -0.547 ----- -1.062 -0.973 ----- RESID 226 (P): ----- -0.271 ----- -3.420 -4.081 ----- RESID 227 (R): 4.566 -0.502 ----- -4.195 -4.045 -0.111 RESID 228 (N): 4.725 ----- ----- ----- -1.975 0.202 RESID 229 (Y): 2.915 ----- ----- ----- -2.184 0.977 RESID 230 (K): 1.929 ----- ----- ----- ----- -0.161 RESID 231 (N): ----- ----- ----- ----- -2.434 ----- RESID 232 (P): ----- -0.343 ----- -4.190 ----- ----- RESID 233 (I): 7.247 -0.252 ----- -2.777 -5.515 -0.069 RESID 234 (Y): 6.982 -0.093 ----- -1.379 -3.581 0.470 RESID 235 (S): -4.921 ----- ----- ----- ----- -0.014 RESID 236 (C): 8.079 -0.353 ----- 1.837 -5.501 1.045 RESID 237 (K): 1.781 -0.055 ----- -6.102 ----- 0.149 RESID 238 (V): 4.097 0.742 ----- ----- -2.803 0.884 RESID 239 (F): -0.946 ----- ----- ----- ----- -0.670 RESID 240 (L): -0.728 -0.081 ----- -4.168 -4.121 0.254 RESID 241 (G): -2.612 ----- ----- -4.768 ----- 0.689 RESID 242 (G): 7.029 ----- ----- -2.274 ----- 0.144 RESID 243 (V): -1.784 -0.544 ----- -1.396 -4.378 0.291 RESID 244 (P): ----- -0.691 ----- -3.808 ----- ----- RESID 245 (W): 7.160 -0.363 ----- -1.544 -3.851 0.786 RESID 246 (D): -4.951 0.470 ----- -7.119 -5.258 0.663 RESID 247 (I): 7.905 0.322 ----- -7.596 -0.201 -1.610 RESID 248 (T): 2.404 ----- ----- ----- ----- -0.592 RESID 249 (E): -1.353 -0.190 ----- -0.116 -1.996 0.674 RESID 250 (A): -2.465 -0.108 ----- -2.165 -2.926 0.167 RESID 251 (G): -0.094 ----- ----- -2.305 ----- -0.029 RESID 252 (L): 2.854 0.056 ----- -1.096 -1.865 0.434 RESID 253 (V): 2.215 0.730 ----- -1.749 -2.646 0.599 RESID 254 (N): 0.036 -0.257 ----- -2.192 -2.799 0.689 RESID 255 (T): 2.707 -0.450 ----- -0.953 -3.099 0.471 RESID 256 (F): -1.803 ----- ----- ----- -2.152 0.650 RESID 257 (R): -0.656 -0.002 ----- ----- -4.558 0.826 RESID 258 (V): -2.723 -0.117 ----- -4.048 -2.970 -1.540 RESID 259 (F): 1.626 -0.282 ----- ----- -3.228 -0.082 RESID 260 (G): 2.775 ----- ----- -4.859 ----- -0.300 RESID 261 (S): -1.124 -0.278 ----- -0.580 -2.836 -0.296 RESID 262 (L): 2.463 ----- ----- ----- -1.488 0.399 RESID 263 (S): -4.878 -0.302 ----- -3.854 -1.331 -0.699 RESID 264 (V): -5.615 0.326 ----- ----- -1.758 0.130 RESID 265 (E): -3.796 -0.492 ----- -4.101 -2.232 0.387 RESID 268 (G): 4.521 ----- ----- ----- ----- 0.161 RESID 269 (K): 6.179 -0.494 ----- 0.650 ----- 0.254 RESID 270 (D): -3.749 0.076 ----- -3.907 -3.369 -0.020 RESID 271 (G): 3.342 ----- ----- -1.249 ----- 0.441 RESID 272 (K): 6.209 0.138 ----- -2.005 -2.074 0.202 RESID 273 (H): 1.227 0.742 ----- -4.896 -1.346 0.033 RESID 274 (P): ----- ----- ----- ----- -3.018 ----- RESID 275 (R): -3.324 -0.340 ----- ----- -5.890 -0.036 RESID 276 (C): -1.760 ----- ----- ----- -4.107 -0.715 RESID 277 (P): ----- -0.466 ----- -1.133 ----- ----- RESID 279 (K): 2.647 ----- ----- ----- -0.107 0.034 RESID 280 (G): -0.777 ----- ----- ----- ----- -0.316 RESID 281 (Y): 2.125 0.092 ----- -3.400 -2.168 0.120 RESID 282 (V): -0.716 ----- ----- ----- -1.287 -0.677 RESID 283 (Y): 1.436 ----- ----- ----- -3.071 0.929 RESID 284 (L): 0.213 ----- ----- ----- -7.559 0.261 RESID 285 (V): 3.309 -0.836 ----- -2.135 -5.699 0.063 RESID 286 (F): 4.860 ----- ----- ----- -3.180 -0.037 RESID 287 (E): -3.362 0.066 ----- -0.496 -0.746 -1.090 RESID 288 (L): 2.075 0.706 ----- ----- 1.478 -0.060 RESID 289 (E): 8.615 -1.129 ----- 0.022 -6.409 0.460 RESID 290 (K): -2.275 -0.353 ----- -3.287 -3.557 -0.012 RESID 291 (S): 1.751 0.293 ----- -1.502 -1.971 0.071 RESID 292 (V): -0.185 -0.268 ----- -2.355 -2.360 0.101 RESID 293 (R): -2.220 -0.615 ----- -2.733 -3.557 -0.830 RESID 294 (S): 0.426 -0.215 ----- -2.501 -3.228 0.214 RESID 295 (L): 4.382 -1.447 ----- -3.562 -4.745 0.114 RESID 296 (L): 5.877 -0.726 ----- -1.159 -4.670 0.653 RESID 297 (Q): 1.541 -0.376 ----- -1.691 -3.796 -0.240 RESID 298 (A): 0.042 0.042 ----- -3.234 -2.648 -0.626 RESID 299 (C): 0.631 -0.198 ----- ----- ----- -0.313 RESID 300 (S): 3.283 ----- ----- ----- -3.564 0.671 RESID 301 (H): 1.483 -0.101 ----- -2.924 -5.569 -0.199 RESID 302 (D): 4.325 -0.095 ----- -2.623 -5.184 1.030 RESID 303 (P): ----- -0.386 ----- -1.357 -1.393 ----- RESID 304 (L): 4.653 0.390 ----- -3.631 -0.558 0.218 RESID 305 (S): -1.561 ----- ----- ----- -1.519 -1.642 RESID 306 (P): ----- -0.209 ----- -1.639 -2.897 ----- RESID 307 (D): 0.831 0.212 ----- -3.931 -1.944 0.118 RESID 308 (G): 2.124 ----- ----- -2.000 ----- -0.206 RESID 309 (L): 5.123 -0.404 ----- -1.112 -5.041 -0.103 RESID 310 (S): 1.123 0.176 ----- -4.276 -2.429 -0.265 RESID 311 (E): -2.064 ----- ----- ----- -4.392 0.513 RESID 312 (Y): 3.457 0.250 ----- -3.008 -3.277 -0.023 RESID 313 (Y): 0.681 -0.291 ----- -2.429 ----- -0.473 RESID 314 (F): 4.545 0.475 ----- -2.492 ----- 0.655 RESID 315 (K): 5.753 0.585 ----- -1.102 -4.401 -0.068 RESID 316 (M): 3.406 ----- ----- ----- 1.278 0.303 RESID 317 (S): -0.144 0.091 ----- -4.517 -1.183 0.398 RESID 318 (S): 2.209 ----- ----- ----- ----- 0.095 RESID 320 (R): 0.129 -0.007 ----- -3.802 -3.644 0.292 RESID 321 (M): 2.925 ----- ----- ----- -4.299 0.276 RESID 322 (R): 3.572 ----- ----- ----- ----- 0.094 RESID 323 (C): 3.702 -0.404 ----- -3.616 -4.511 -0.256 RESID 324 (K): 6.577 -0.180 ----- -3.855 -1.936 0.828 RESID 325 (E): 5.019 ----- ----- ----- -3.101 0.057 RESID 326 (V): 5.770 0.260 ----- ----- -4.884 0.609 RESID 327 (Q): 2.946 ----- ----- ----- -4.607 0.223 RESID 328 (V): 9.565 ----- ----- ----- -6.990 -0.214 RESID 329 (I): 6.974 -0.006 ----- ----- -3.374 1.011 RESID 330 (P): ----- 0.492 ----- -2.632 ----- ----- RESID 331 (W): -0.208 ----- ----- ----- -1.317 1.990 RESID 332 (V): 5.479 0.397 ----- -2.354 -4.983 0.033 RESID 333 (L): -2.127 -0.126 ----- -2.449 -4.537 -0.407 RESID 334 (A): 3.469 0.104 ----- -2.178 -2.233 -0.408 RESID 335 (D): 0.024 0.223 ----- -2.414 ----- 0.019 RESID 336 (S): -1.709 ----- ----- ----- -2.894 -0.115 RESID 337 (N): 0.051 0.212 ----- -2.009 0.391 -0.096 RESID 338 (F): 3.142 ----- ----- ----- -4.360 -0.033 RESID 339 (V): 6.134 -0.821 ----- -1.962 -4.321 0.049 RESID 340 (R): 2.447 -0.731 ----- -0.424 -2.993 -1.260 RESID 341 (S): -2.742 -0.086 ----- -3.881 -3.518 -0.336 RESID 342 (P): ----- -0.189 ----- -2.424 -2.144 ----- RESID 343 (S): -3.909 0.093 ----- -2.865 -5.230 -0.381 RESID 344 (Q): ----- -0.616 ----- -2.517 ----- ----- RESID 345 (R): 0.722 -0.107 ----- -2.480 -2.813 -0.289 RESID 346 (L): 5.593 -0.212 ----- -2.751 -4.527 0.278 RESID 347 (D): 3.522 -1.028 ----- -2.754 -2.517 -0.851 RESID 348 (P): ----- -0.403 ----- -1.914 ----- ----- RESID 349 (S): 2.727 -0.477 ----- -0.722 ----- 0.037 RESID 350 (R): -2.265 -1.106 ----- -4.367 -4.340 -0.699 RESID 351 (T): 2.231 -0.614 ----- -2.027 -3.019 -1.153 RESID 352 (V): -0.978 0.423 ----- -3.970 -4.250 1.475 RESID 353 (F): 0.759 -0.111 ----- -4.440 -2.038 1.106 RESID 354 (V): -0.527 ----- ----- ----- -5.184 0.146 RESID 355 (G): 1.111 ----- ----- -5.091 ----- 0.545 RESID 356 (A): -1.789 -0.240 ----- -4.131 -3.324 0.016 RESID 357 (L): 0.015 -1.549 ----- -0.780 -2.824 0.244 RESID 359 (G): 12.272 ----- ----- -1.329 ----- -0.380 RESID 360 (M): 6.112 ----- ----- ----- -4.609 2.313 RESID 361 (L): -4.271 ----- ----- ----- -4.203 -0.082 RESID 362 (N): 0.228 ----- ----- ----- -4.797 -0.628 RESID 363 (A): 1.822 ----- ----- ----- -4.344 -0.461 RESID 364 (E): 0.916 -0.761 ----- -2.289 -4.631 -0.028 RESID 365 (A): -1.316 -0.617 ----- -2.131 -2.501 0.080 RESID 366 (L): -1.243 -0.382 ----- -2.453 -2.409 0.217 RESID 367 (A): -3.243 -0.145 ----- -2.572 -1.867 0.309 RESID 368 (A): 0.514 -0.269 ----- -2.429 -3.539 0.457 RESID 369 (I): 0.918 -1.331 ----- -3.390 -2.805 0.453 RESID 370 (L): -1.835 0.005 ----- 1.031 ----- -0.279 RESID 371 (N): 4.863 -0.915 ----- 1.186 ----- 0.965 RESID 372 (D): 2.880 -0.339 ----- -1.255 -3.988 0.784 RESID 373 (L): -3.684 -0.128 ----- -2.831 -3.156 -0.206 RESID 374 (F): 1.192 -0.429 ----- -2.601 ----- 0.522 RESID 375 (G): 5.553 ----- ----- -3.417 ----- 0.670 RESID 376 (G): -7.748 ----- ----- -0.699 ----- -0.405 RESID 377 (V): -1.025 -0.860 ----- 0.535 -6.858 0.068 RESID 378 (V): -6.050 -0.104 ----- -3.289 -4.585 0.044 RESID 379 (Y): 4.176 -0.029 ----- -2.513 -1.315 -0.561 RESID 380 (A): 3.151 -0.085 ----- -2.337 -0.919 -0.409 RESID 381 (G): -1.146 ----- ----- -2.511 ----- -0.184 RESID 382 (I): ----- -0.749 ----- -3.091 -4.532 ----- RESID 383 (D): 3.699 -0.717 ----- 2.479 -6.477 -0.217 RESID 384 (T): 1.507 0.260 ----- -3.986 -1.333 0.235 RESID 385 (D): -2.010 ----- ----- ----- -2.199 0.173 RESID 386 (K): ----- ----- ----- ----- -1.022 ----- RESID 387 (H): 5.190 -0.584 ----- -1.544 ----- 0.312 RESID 388 (K): 0.359 ----- ----- ----- -4.955 0.758 RESID 389 (Y): 6.346 ----- ----- ----- 2.435 0.189 RESID 390 (P): ----- ----- ----- ----- -1.965 ----- RESID 391 (I): -5.403 0.246 ----- -2.478 ----- -1.227 RESID 392 (G): 7.122 ----- ----- -2.124 ----- -0.512 RESID 393 (S): -3.325 -0.289 ----- -3.518 -1.677 -0.750 RESID 394 (G): 0.650 ----- ----- -3.059 ----- 1.163 RESID 395 (R): 2.744 0.197 ----- -3.572 -3.487 0.655 RESID 396 (V): -0.896 0.898 ----- -1.872 -2.973 0.344 RESID 397 (T): 2.730 ----- ----- ----- -1.849 0.351 RESID 398 (F): 1.581 0.934 ----- -4.305 -0.237 0.056 RESID 399 (N): -1.234 ----- ----- ----- -5.272 0.750 RESID 400 (N): -6.045 -0.087 ----- -3.064 ----- -0.839 RESID 401 (Q): 2.859 ----- ----- ----- ----- 0.295 RESID 402 (R): 1.686 -0.142 ----- -1.825 -3.098 -0.503 RESID 403 (S): 3.718 -0.000 ----- -0.538 ----- 0.868 RESID 404 (Y): -3.595 -1.043 ----- -3.989 ----- -1.501 RESID 405 (L): 1.927 -0.740 ----- -2.651 -2.123 0.717 RESID 406 (K): 1.320 -0.341 ----- -2.044 -2.388 0.595 RESID 407 (A): 2.742 -1.624 ----- -3.276 -2.660 -0.051 RESID 408 (V): -2.034 -0.686 ----- -2.489 -2.544 -0.067 RESID 409 (S): -1.418 -0.296 ----- -1.767 -3.293 -0.030 RESID 410 (A): 1.098 -0.204 ----- -0.391 -3.435 -0.026 RESID 411 (A): -5.190 -0.127 ----- 0.306 -2.406 -1.078 RESID 412 (F): 2.878 -0.002 ----- -3.319 -2.142 1.263 RESID 413 (V): -1.416 ----- ----- ----- -1.649 -0.072 RESID 414 (E): 10.248 0.347 ----- -1.704 -4.393 1.014 RESID 415 (I): 6.933 ----- ----- ----- -3.423 0.005 RESID 416 (K): 1.885 -0.144 ----- -1.235 -4.485 0.599 RESID 417 (T): -2.058 0.311 ----- -5.438 -1.903 -0.152 RESID 418 (T): -2.140 -0.376 ----- -2.091 -3.207 0.375 RESID 419 (K): 1.046 -0.023 ----- -3.152 -2.050 -0.245 RESID 420 (F): -6.065 0.039 ----- -3.689 -4.259 -0.758 RESID 421 (T): -0.452 0.323 ----- -2.522 -3.204 0.568 RESID 422 (K): 1.288 ----- ----- ----- -1.464 0.271 RESID 423 (K): 10.265 0.157 ----- -2.142 -6.239 0.264 RESID 424 (V): 5.652 0.302 ----- -3.758 -5.471 0.713 RESID 425 (Q): -0.478 -0.860 ----- -2.022 -4.711 -0.615 RESID 426 (I): 3.531 ----- ----- ----- -4.547 0.315 RESID 427 (D): 0.583 0.081 ----- -2.983 -1.893 0.398 DATA CS_STAT_INFO N RMS: 3.860 ppm Count: 188 Average Difference: -1.444 +/- 3.590 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 169 Average Difference: 0.186 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.015 ppm Count: 146 Average Difference: 2.573 +/- 1.578 ppm DATA CS_STAT_INFO CB RMS: 3.517 ppm Count: 160 Average Difference: 3.103 +/- 1.661 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 188 Average Difference: -0.080 +/- 0.618 ppm