For BMRB entry 19526: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.722 -0.199 RESID 352 (H): C 175.278 175.278 175.629 -0.351 RESID 352 (H): CA 56.560 56.560 55.709 0.851 RESID 352 (H): CB 30.832 30.832 30.579 0.253 RESID 353 (M): N 121.809 121.809 119.887 1.922 RESID 353 (M): HA 3.712 3.712 4.579 -0.867 RESID 353 (M): CA 55.533 55.533 54.667 0.866 RESID 353 (M): CB 32.769 32.769 32.630 0.139 RESID 353 (M): H 8.237 8.237 8.453 -0.216 RESID 354 (M): HA 4.566 4.566 4.526 0.040 RESID 354 (M): C 176.111 176.111 175.418 0.693 RESID 354 (M): CA 55.274 55.274 55.790 -0.516 RESID 354 (M): CB 32.729 32.729 32.234 0.495 RESID 355 (S): N 118.671 118.671 114.738 3.933 RESID 355 (S): HA 4.464 4.464 4.528 -0.064 RESID 355 (S): C 173.575 173.575 173.988 -0.413 RESID 355 (S): CA 58.925 58.925 58.711 0.214 RESID 355 (S): CB 64.029 64.029 64.010 0.019 RESID 355 (S): H 8.302 8.302 8.486 -0.184 RESID 356 (T): N 115.456 115.456 112.473 2.983 RESID 356 (T): HA 4.834 4.834 5.147 -0.313 RESID 356 (T): C 173.087 173.087 173.324 -0.237 RESID 356 (T): CA 60.303 60.303 60.390 -0.087 RESID 356 (T): CB 72.009 72.009 71.681 0.328 RESID 356 (T): H 8.011 8.011 8.152 -0.141 RESID 357 (V): N 117.923 117.923 118.942 -1.019 RESID 357 (V): HA 4.481 4.481 4.709 -0.228 RESID 357 (V): C 171.401 171.401 173.644 -2.243 RESID 357 (V): CA 60.284 60.284 60.202 0.082 RESID 357 (V): CB 35.849 35.849 36.217 -0.368 RESID 357 (V): H 8.562 8.562 8.917 -0.355 RESID 358 (C): N 125.284 125.284 119.219 6.065 RESID 358 (C): HA 4.976 4.976 5.294 -0.318 RESID 358 (C): C 172.572 172.572 174.368 -1.796 RESID 358 (C): CA 57.114 57.114 57.211 -0.097 RESID 358 (C): CB 29.140 29.140 29.936 -0.796 RESID 358 (C): H 7.865 7.865 8.676 -0.811 RESID 359 (V): N 125.792 125.792 119.550 6.242 RESID 359 (V): HA 4.355 4.355 4.872 -0.517 RESID 359 (V): C 173.812 173.812 174.120 -0.308 RESID 359 (V): CA 60.846 60.846 59.835 1.011 RESID 359 (V): CB 35.405 35.405 33.712 1.693 RESID 359 (V): H 8.481 8.481 8.841 -0.360 RESID 360 (Y): N 127.355 127.355 123.392 3.963 RESID 360 (Y): HA 4.629 4.629 4.757 -0.128 RESID 360 (Y): C 174.724 174.724 176.132 -1.408 RESID 360 (Y): CA 58.565 58.565 56.314 2.251 RESID 360 (Y): CB 40.074 40.074 38.186 1.888 RESID 360 (Y): H 9.475 9.475 8.504 0.971 RESID 361 (V): N 120.276 120.276 126.399 -6.123 RESID 361 (V): HA 4.631 4.631 4.069 0.562 RESID 361 (V): C 175.388 175.388 175.404 -0.016 RESID 361 (V): CA 60.913 60.913 63.011 -2.098 RESID 361 (V): CB 34.079 34.079 31.110 2.969 RESID 361 (V): H 7.988 7.988 7.617 0.371 RESID 362 (N): N 126.964 126.964 126.249 0.715 RESID 362 (N): HA 4.017 4.017 4.911 -0.894 RESID 362 (N): C 175.159 175.159 175.925 -0.766 RESID 362 (N): CA 51.243 51.243 51.478 -0.235 RESID 362 (N): CB 36.264 36.264 39.060 -2.796 RESID 362 (N): H 9.161 9.161 7.887 1.274 RESID 363 (K): N 123.352 123.352 126.626 -3.274 RESID 363 (K): HA 3.870 3.870 4.270 -0.400 RESID 363 (K): C 176.047 176.047 176.530 -0.483 RESID 363 (K): CA 57.107 57.107 57.401 -0.294 RESID 363 (K): CB 31.373 31.373 31.503 -0.130 RESID 363 (K): H 8.314 8.314 8.615 -0.301 RESID 364 (H): N 116.075 116.075 118.436 -2.361 RESID 364 (H): HA 4.689 4.689 4.546 0.143 RESID 364 (H): C 174.715 174.715 175.821 -1.106 RESID 364 (H): CA 55.012 55.012 57.561 -2.549 RESID 364 (H): CB 29.891 29.891 30.744 -0.853 RESID 364 (H): H 7.570 7.570 7.853 -0.283 RESID 365 (G): N 108.156 108.156 108.971 -0.815 RESID 365 (G): C 182.453 182.453 173.939 8.514 RESID 365 (G): CA 44.529 44.529 45.543 -1.014 RESID 365 (G): H 6.994 6.994 7.583 -0.589 RESID 366 (N): N 116.480 116.480 116.220 0.260 RESID 366 (N): HA 4.346 4.346 4.306 0.040 RESID 366 (N): C 175.230 175.230 173.814 1.416 RESID 366 (N): CA 52.012 52.012 51.058 0.954 RESID 366 (N): CB 38.691 38.691 40.635 -1.944 RESID 366 (N): H 7.784 7.784 7.546 0.238 RESID 367 (F): N 122.388 122.388 119.387 3.001 RESID 367 (F): HA 4.516 4.516 4.527 -0.011 RESID 367 (F): C 175.900 175.900 175.975 -0.075 RESID 367 (F): CA 56.533 56.533 59.101 -2.568 RESID 367 (F): CB 38.597 38.597 39.671 -1.074 RESID 367 (F): H 8.008 8.008 7.988 0.020 RESID 368 (G): N 104.827 104.827 105.711 -0.884 RESID 368 (G): CA 45.856 45.856 45.552 0.304 RESID 368 (G): H 7.876 7.876 7.835 0.041 RESID 369 (P): HA 4.287 4.287 4.634 -0.347 RESID 369 (P): C 177.708 177.708 176.356 1.352 RESID 369 (P): CA 63.706 63.706 63.108 0.598 RESID 369 (P): CB 32.371 32.371 31.326 1.045 RESID 370 (H): N 115.028 115.028 117.387 -2.359 RESID 370 (H): HA 4.824 4.824 4.579 0.245 RESID 370 (H): C 176.449 176.449 174.674 1.775 RESID 370 (H): CA 56.534 56.534 57.481 -0.947 RESID 370 (H): CB 32.481 32.481 29.788 2.693 RESID 370 (H): H 9.004 9.004 7.743 1.261 RESID 371 (L): N 118.831 118.831 118.174 0.657 RESID 371 (L): HA 4.600 4.600 4.543 0.057 RESID 371 (L): C 174.200 174.200 175.011 -0.811 RESID 371 (L): CA 53.438 53.438 53.168 0.270 RESID 371 (L): CB 44.013 44.013 44.778 -0.765 RESID 371 (L): H 6.418 6.418 7.480 -1.062 RESID 372 (D): N 121.305 121.305 122.680 -1.375 RESID 372 (D): HA 4.542 4.542 4.737 -0.195 RESID 372 (D): CA 50.994 50.994 52.019 -1.025 RESID 372 (D): CB 42.051 42.051 43.118 -1.067 RESID 372 (D): H 8.647 8.647 8.157 0.490 RESID 373 (P): HA 3.676 3.676 4.197 -0.521 RESID 373 (P): C 178.307 178.307 178.273 0.034 RESID 373 (P): CA 65.051 65.051 64.919 0.132 RESID 373 (P): CB 32.584 32.584 31.636 0.948 RESID 374 (K): N 114.433 114.433 118.948 -4.515 RESID 374 (K): HA 3.876 3.876 4.093 -0.217 RESID 374 (K): C 179.536 179.536 179.319 0.217 RESID 374 (K): CA 58.895 58.895 58.909 -0.014 RESID 374 (K): CB 31.988 31.988 31.941 0.047 RESID 374 (K): H 7.822 7.822 7.720 0.102 RESID 375 (R): N 116.776 116.776 119.927 -3.151 RESID 375 (R): HA 4.071 4.071 4.110 -0.039 RESID 375 (R): C 179.533 179.533 178.762 0.771 RESID 375 (R): CA 58.171 58.171 59.093 -0.922 RESID 375 (R): CB 30.703 30.703 30.130 0.573 RESID 375 (R): H 6.934 6.934 8.021 -1.087 RESID 376 (I): N 122.312 122.312 117.988 4.324 RESID 376 (I): HA 3.608 3.608 3.974 -0.366 RESID 376 (I): C 178.165 178.165 176.580 1.585 RESID 376 (I): CA 62.301 62.301 63.200 -0.899 RESID 376 (I): CB 35.290 35.290 37.695 -2.405 RESID 376 (I): H 7.859 7.859 7.814 0.045 RESID 377 (Q): N 113.627 113.627 115.147 -1.520 RESID 377 (Q): HA 3.675 3.675 4.303 -0.628 RESID 377 (Q): C 176.527 176.527 178.165 -1.638 RESID 377 (Q): CA 58.008 58.008 57.036 0.972 RESID 377 (Q): CB 28.114 28.114 28.760 -0.646 RESID 377 (Q): H 7.436 7.436 7.478 -0.042 RESID 378 (Q): N 113.878 113.878 118.133 -4.255 RESID 378 (Q): HA 4.151 4.151 4.231 -0.080 RESID 378 (Q): C 176.485 176.485 177.216 -0.731 RESID 378 (Q): CA 55.275 55.275 56.581 -1.306 RESID 378 (Q): CB 29.305 29.305 29.135 0.170 RESID 378 (Q): H 6.911 6.911 7.545 -0.634 RESID 379 (L): N 120.809 120.809 118.854 1.955 RESID 379 (L): HA 4.209 4.209 4.542 -0.333 RESID 379 (L): CA 54.029 54.029 52.921 1.108 RESID 379 (L): CB 40.701 40.701 40.090 0.611 RESID 379 (L): H 7.368 7.368 7.652 -0.284 RESID 380 (P): HA 4.202 4.202 4.280 -0.078 RESID 380 (P): C 173.563 173.563 176.097 -2.534 RESID 380 (P): CA 62.226 62.226 62.560 -0.334 RESID 380 (P): CB 31.809 31.809 32.148 -0.339 RESID 381 (D): N 114.823 114.823 117.207 -2.384 RESID 381 (D): HA 4.226 4.226 4.523 -0.297 RESID 381 (D): C 176.275 176.275 175.511 0.764 RESID 381 (D): CA 56.506 56.506 55.546 0.960 RESID 381 (D): CB 41.676 41.676 41.314 0.362 RESID 381 (D): H 7.938 7.938 8.452 -0.514 RESID 382 (H): N 109.071 109.071 110.981 -1.910 RESID 382 (H): HA 5.004 5.004 4.602 0.402 RESID 382 (H): C 171.825 171.825 173.410 -1.585 RESID 382 (H): CA 54.485 54.485 54.553 -0.068 RESID 382 (H): CB 31.499 31.499 31.559 -0.060 RESID 382 (H): H 6.907 6.907 6.944 -0.037 RESID 383 (F): N 118.808 118.808 121.766 -2.958 RESID 383 (F): HA 4.416 4.416 4.681 -0.265 RESID 383 (F): C 174.826 174.826 174.584 0.242 RESID 383 (F): CA 56.869 56.869 56.985 -0.116 RESID 383 (F): CB 42.487 42.487 40.595 1.892 RESID 383 (F): H 9.270 9.270 8.521 0.749 RESID 384 (G): N 109.983 109.983 110.533 -0.550 RESID 384 (G): CA 43.554 43.554 44.411 -0.857 RESID 384 (G): H 8.620 8.620 8.166 0.454 RESID 385 (P): HA 4.793 4.793 5.085 -0.292 RESID 385 (P): C 176.664 176.664 176.638 0.026 RESID 385 (P): CA 60.975 60.975 62.182 -1.207 RESID 385 (P): CB 34.365 34.365 31.859 2.506 RESID 386 (G): N 111.540 111.540 111.579 -0.039 RESID 386 (G): CA 45.305 45.305 44.591 0.714 RESID 386 (G): H 8.149 8.149 8.522 -0.373 RESID 387 (P): HA 4.560 4.560 4.727 -0.167 RESID 387 (P): C 178.960 178.960 177.928 1.032 RESID 387 (P): CA 62.677 62.677 62.480 0.197 RESID 387 (P): CB 32.718 32.718 32.761 -0.043 RESID 388 (V): N 120.620 120.620 123.922 -3.302 RESID 388 (V): HA 3.408 3.408 3.602 -0.194 RESID 388 (V): C 174.968 174.968 176.764 -1.796 RESID 388 (V): CA 66.130 66.130 66.439 -0.309 RESID 388 (V): CB 31.487 31.487 32.140 -0.653 RESID 388 (V): H 8.199 8.199 8.298 -0.099 RESID 389 (N): N 115.337 115.337 115.645 -0.308 RESID 389 (N): HA 3.999 3.999 4.402 -0.403 RESID 389 (N): C 175.824 175.824 177.057 -1.233 RESID 389 (N): CA 57.233 57.233 55.432 1.801 RESID 389 (N): CB 37.039 37.039 37.259 -0.220 RESID 389 (N): H 8.482 8.482 8.640 -0.158 RESID 390 (V): N 120.067 120.067 121.190 -1.123 RESID 390 (V): HA 3.369 3.369 3.786 -0.417 RESID 390 (V): C 177.214 177.214 177.802 -0.588 RESID 390 (V): CA 65.722 65.722 65.433 0.289 RESID 390 (V): CB 32.628 32.628 31.833 0.795 RESID 390 (V): H 6.572 6.572 7.429 -0.857 RESID 391 (V): N 119.134 119.134 120.278 -1.144 RESID 391 (V): HA 3.194 3.194 3.489 -0.295 RESID 391 (V): C 177.129 177.129 177.744 -0.615 RESID 391 (V): CA 67.411 67.411 66.724 0.687 RESID 391 (V): CB 31.914 31.914 31.552 0.361 RESID 391 (V): H 7.999 7.999 8.166 -0.167 RESID 392 (L): N 117.128 117.128 116.715 0.413 RESID 392 (L): HA 3.678 3.678 4.148 -0.470 RESID 392 (L): C 177.318 177.318 177.930 -0.612 RESID 392 (L): CA 58.536 58.536 58.145 0.391 RESID 392 (L): CB 41.671 41.671 40.749 0.922 RESID 392 (L): H 8.138 8.138 7.553 0.585 RESID 393 (R): N 116.738 116.738 119.512 -2.774 RESID 393 (R): HA 3.407 3.407 3.917 -0.510 RESID 393 (R): C 177.184 177.184 178.231 -1.047 RESID 393 (R): CA 59.816 59.816 58.935 0.881 RESID 393 (R): CB 28.695 28.695 29.483 -0.788 RESID 393 (R): H 7.198 7.198 7.500 -0.302 RESID 394 (R): N 115.560 115.560 117.767 -2.207 RESID 394 (R): HA 3.728 3.728 4.027 -0.299 RESID 394 (R): C 179.665 179.665 177.714 1.951 RESID 394 (R): CA 59.877 59.877 56.672 3.205 RESID 394 (R): CB 30.526 30.526 29.001 1.525 RESID 394 (R): H 8.108 8.108 7.643 0.465 RESID 395 (I): N 119.091 119.091 119.656 -0.565 RESID 395 (I): HA 2.757 2.757 3.952 -1.195 RESID 395 (I): C 177.187 177.187 177.587 -0.400 RESID 395 (I): CA 64.340 64.340 62.632 1.708 RESID 395 (I): CB 38.192 38.192 37.564 0.628 RESID 395 (I): H 8.059 8.059 7.239 0.820 RESID 396 (V): N 121.155 121.155 119.678 1.477 RESID 396 (V): HA 3.194 3.194 3.787 -0.593 RESID 396 (V): C 177.735 177.735 178.530 -0.795 RESID 396 (V): CA 67.929 67.929 66.942 0.987 RESID 396 (V): CB 31.160 31.160 30.982 0.178 RESID 396 (V): H 8.226 8.226 7.785 0.441 RESID 397 (Q): N 118.553 118.553 117.725 0.828 RESID 397 (Q): HA 3.723 3.723 4.112 -0.389 RESID 397 (Q): C 177.242 177.242 178.185 -0.943 RESID 397 (Q): CA 58.448 58.448 58.824 -0.376 RESID 397 (Q): CB 29.590 29.590 28.083 1.507 RESID 397 (Q): H 8.748 8.748 8.543 0.204 RESID 398 (A): N 119.896 119.896 123.318 -3.422 RESID 398 (A): HA 4.215 4.215 4.150 0.065 RESID 398 (A): C 180.149 180.149 179.520 0.629 RESID 398 (A): CA 55.379 55.379 54.977 0.402 RESID 398 (A): CB 18.061 18.061 18.223 -0.162 RESID 398 (A): H 7.853 7.853 7.888 -0.035 RESID 399 (C): N 116.259 116.259 116.876 -0.617 RESID 399 (C): HA 3.772 3.772 4.177 -0.405 RESID 399 (C): C 176.862 176.862 177.100 -0.238 RESID 399 (C): CA 65.964 65.964 63.778 2.186 RESID 399 (C): CB 27.177 27.177 27.189 -0.013 RESID 399 (C): H 8.032 8.032 7.949 0.083 RESID 400 (V): N 118.686 118.686 119.943 -1.257 RESID 400 (V): HA 3.362 3.362 3.782 -0.420 RESID 400 (V): C 178.997 178.997 177.701 1.296 RESID 400 (V): CA 67.531 67.531 66.845 0.686 RESID 400 (V): CB 31.630 31.630 31.494 0.136 RESID 400 (V): H 8.009 8.009 8.132 -0.123 RESID 401 (D): N 120.816 120.816 120.087 0.729 RESID 401 (D): HA 4.417 4.417 4.494 -0.077 RESID 401 (D): C 177.829 177.829 177.472 0.357 RESID 401 (D): CA 57.033 57.033 56.889 0.144 RESID 401 (D): CB 40.100 40.100 41.257 -1.157 RESID 401 (D): H 8.879 8.879 8.095 0.784 RESID 402 (C): N 116.191 116.191 118.455 -2.264 RESID 402 (C): HA 4.212 4.212 4.384 -0.172 RESID 402 (C): C 172.782 172.782 174.520 -1.738 RESID 402 (C): CA 60.279 60.279 59.983 0.296 RESID 402 (C): CB 28.407 28.407 28.519 -0.112 RESID 402 (C): H 7.713 7.713 7.710 0.003 RESID 403 (A): N 123.018 123.018 122.967 0.051 RESID 403 (A): HA 4.282 4.282 4.404 -0.121 RESID 403 (A): C 178.085 178.085 176.871 1.214 RESID 403 (A): CA 53.100 53.100 52.149 0.951 RESID 403 (A): CB 20.886 20.886 19.367 1.519 RESID 403 (A): H 7.418 7.418 7.501 -0.083 RESID 404 (L): N 122.923 122.923 126.067 -3.144 RESID 404 (L): HA 4.082 4.082 4.269 -0.187 RESID 404 (L): CA 57.824 57.824 55.358 2.466 RESID 404 (L): CB 42.154 42.154 41.515 0.639 RESID 404 (L): H 8.120 8.120 7.869 0.251 RESID 405 (E): HA 4.563 4.563 4.083 0.480 RESID 405 (E): C 175.383 175.383 177.154 -1.771 RESID 405 (E): CA 54.539 54.539 56.638 -2.099 RESID 405 (E): CB 30.486 30.486 29.053 1.433 RESID 406 (T): N 123.081 123.081 116.152 6.929 RESID 406 (T): HA 3.413 3.413 4.026 -0.613 RESID 406 (T): C 174.765 174.765 176.053 -1.288 RESID 406 (T): CA 67.890 67.890 66.237 1.653 RESID 406 (T): CB 69.280 69.280 68.644 0.636 RESID 406 (T): H 8.453 8.453 8.685 -0.233 RESID 407 (K): N 117.773 117.773 119.598 -1.825 RESID 407 (K): HA 2.393 2.393 4.041 -1.648 RESID 407 (K): C 178.064 178.064 177.625 0.439 RESID 407 (K): CA 59.647 59.647 59.036 0.611 RESID 407 (K): CB 32.572 32.572 31.576 0.996 RESID 407 (K): H 8.608 8.608 8.620 -0.012 RESID 408 (T): N 115.442 115.442 113.601 1.841 RESID 408 (T): HA 3.428 3.428 4.429 -1.001 RESID 408 (T): C 175.430 175.430 176.832 -1.402 RESID 408 (T): CA 65.482 65.482 65.141 0.341 RESID 408 (T): CB 68.195 68.195 69.575 -1.380 RESID 408 (T): H 7.126 7.126 7.613 -0.487 RESID 409 (V): N 119.264 119.264 123.141 -3.877 RESID 409 (V): HA 3.366 3.366 4.089 -0.723 RESID 409 (V): C 177.013 177.013 177.925 -0.912 RESID 409 (V): CA 66.921 66.921 66.571 0.350 RESID 409 (V): CB 32.150 32.150 31.749 0.401 RESID 409 (V): H 6.636 6.636 7.948 -1.312 RESID 410 (F): N 118.326 118.326 120.243 -1.917 RESID 410 (F): HA 3.837 3.837 4.496 -0.659 RESID 410 (F): C 177.325 177.325 175.935 1.390 RESID 410 (F): CA 61.442 61.442 59.428 2.014 RESID 410 (F): CB 40.078 40.078 39.002 1.076 RESID 410 (F): H 8.350 8.350 8.600 -0.250 RESID 411 (G): N 102.220 102.220 105.960 -3.740 RESID 411 (G): C 174.461 174.461 175.370 -0.909 RESID 411 (G): CA 45.957 45.957 45.858 0.099 RESID 411 (G): H 7.338 7.338 7.780 -0.442 RESID 412 (Y): N 117.518 117.518 118.779 -1.261 RESID 412 (Y): HA 4.362 4.362 4.427 -0.065 RESID 412 (Y): C 176.330 176.330 174.573 1.757 RESID 412 (Y): CA 59.354 59.354 58.216 1.138 RESID 412 (Y): CB 37.731 37.731 38.817 -1.086 RESID 412 (Y): H 7.304 7.304 7.593 -0.289 RESID 413 (L): N 121.224 121.224 115.936 5.288 RESID 413 (L): HA 4.244 4.244 4.622 -0.378 RESID 413 (L): C 175.509 175.509 175.660 -0.151 RESID 413 (L): CA 53.918 53.918 52.599 1.319 RESID 413 (L): CB 41.568 41.568 43.282 -1.714 RESID 413 (L): H 7.332 7.332 7.136 0.196 RESID 414 (K): N 124.753 124.753 121.441 3.312 RESID 414 (K): HA 4.492 4.492 4.343 0.149 RESID 414 (K): CA 53.283 53.283 53.654 -0.371 RESID 414 (K): CB 32.657 32.657 31.969 0.688 RESID 414 (K): H 8.571 8.571 7.963 0.608 RESID 415 (P): HA 4.293 4.293 4.563 -0.270 RESID 415 (P): C 175.988 175.988 175.477 0.511 RESID 415 (P): CA 63.828 63.828 62.683 1.145 RESID 415 (P): CB 32.447 32.447 32.044 0.403 RESID 416 (D): N 122.538 122.538 124.746 -2.208 RESID 416 (D): HA 4.593 4.593 4.714 -0.121 RESID 416 (D): C 175.522 175.522 175.646 -0.124 RESID 416 (D): CA 53.044 53.044 53.314 -0.270 RESID 416 (D): CB 43.178 43.178 42.936 0.242 RESID 416 (D): H 8.134 8.134 8.277 -0.143 RESID 417 (N): N 120.148 120.148 124.692 -4.544 RESID 417 (N): HA 4.706 4.706 4.737 -0.031 RESID 417 (N): C 175.776 175.776 175.661 0.115 RESID 417 (N): CA 53.105 53.105 52.962 0.143 RESID 417 (N): CB 38.952 38.952 38.360 0.592 RESID 417 (N): H 8.985 8.985 8.884 0.101 RESID 418 (R): N 118.912 118.912 119.203 -0.291 RESID 418 (R): HA 4.297 4.297 4.346 -0.049 RESID 418 (R): C 176.089 176.089 176.994 -0.905 RESID 418 (R): CA 56.233 56.233 55.667 0.566 RESID 418 (R): CB 31.657 31.657 30.510 1.147 RESID 418 (R): H 7.893 7.893 7.700 0.193 RESID 419 (G): N 108.419 108.419 105.623 2.796 RESID 419 (G): C 174.846 174.846 174.496 0.350 RESID 419 (G): CA 45.932 45.932 44.905 1.027 RESID 419 (G): H 8.309 8.309 7.676 0.633 RESID 420 (G): N 108.971 108.971 108.833 0.138 RESID 420 (G): C 172.732 172.732 174.156 -1.424 RESID 420 (G): CA 43.680 43.680 44.304 -0.624 RESID 420 (G): H 8.015 8.015 8.255 -0.240 RESID 421 (E): N 116.748 116.748 119.003 -2.255 RESID 421 (E): HA 3.829 3.829 4.454 -0.625 RESID 421 (E): C 175.535 175.535 175.652 -0.117 RESID 421 (E): CA 55.873 55.873 55.311 0.562 RESID 421 (E): CB 31.224 31.224 30.881 0.343 RESID 421 (E): H 8.377 8.377 8.275 0.102 RESID 422 (V): N 119.246 119.246 119.629 -0.383 RESID 422 (V): HA 4.478 4.478 4.720 -0.242 RESID 422 (V): C 175.544 175.544 175.012 0.532 RESID 422 (V): CA 62.417 62.417 61.010 1.407 RESID 422 (V): CB 33.760 33.760 34.456 -0.696 RESID 422 (V): H 8.257 8.257 8.367 -0.110 RESID 423 (I): N 127.788 127.788 128.071 -0.283 RESID 423 (I): HA 4.316 4.316 4.417 -0.101 RESID 423 (I): C 175.218 175.218 175.250 -0.032 RESID 423 (I): CA 57.203 57.203 58.849 -1.646 RESID 423 (I): CB 37.669 37.669 38.643 -0.974 RESID 423 (I): H 8.924 8.924 8.120 0.804 RESID 424 (T): N 117.789 117.789 119.128 -1.339 RESID 424 (T): HA 5.574 5.574 5.086 0.488 RESID 424 (T): C 173.765 173.765 173.343 0.422 RESID 424 (T): CA 59.692 59.692 59.924 -0.232 RESID 424 (T): CB 72.495 72.495 70.691 1.804 RESID 424 (T): H 8.920 8.920 8.542 0.378 RESID 425 (A): N 122.011 122.011 125.082 -3.071 RESID 425 (A): HA 4.399 4.399 4.646 -0.247 RESID 425 (A): C 175.323 175.323 175.038 0.285 RESID 425 (A): CA 51.602 51.602 51.543 0.059 RESID 425 (A): CB 23.187 23.187 21.461 1.726 RESID 425 (A): H 8.481 8.481 8.101 0.380 RESID 426 (S): N 117.354 117.354 115.088 2.266 RESID 426 (S): HA 5.205 5.205 5.456 -0.251 RESID 426 (S): C 173.809 173.809 173.349 0.460 RESID 426 (S): CA 56.733 56.733 57.445 -0.712 RESID 426 (S): CB 63.905 63.905 64.278 -0.373 RESID 426 (S): H 8.928 8.928 8.553 0.375 RESID 427 (F): N 118.541 118.541 126.649 -8.108 RESID 427 (F): HA 4.682 4.682 4.655 0.027 RESID 427 (F): C 175.190 175.190 174.648 0.542 RESID 427 (F): CA 57.193 57.193 57.205 -0.012 RESID 427 (F): CB 39.421 39.421 41.674 -2.253 RESID 427 (F): H 8.070 8.070 8.674 -0.604 RESID 428 (D): N 119.471 119.471 127.703 -8.232 RESID 428 (D): HA 4.300 4.300 4.180 0.120 RESID 428 (D): C 175.894 175.894 176.427 -0.533 RESID 428 (D): CA 55.753 55.753 54.435 1.318 RESID 428 (D): CB 39.298 39.298 39.948 -0.650 RESID 428 (D): H 9.523 9.523 8.893 0.630 RESID 429 (G): N 104.321 104.321 103.447 0.874 RESID 429 (G): C 173.634 173.634 174.395 -0.761 RESID 429 (G): CA 45.734 45.734 44.915 0.819 RESID 429 (G): H 8.528 8.528 8.179 0.349 RESID 430 (E): N 118.392 118.392 120.503 -2.111 RESID 430 (E): HA 4.457 4.457 4.513 -0.056 RESID 430 (E): C 174.108 174.108 175.377 -1.269 RESID 430 (E): CA 54.264 54.264 54.986 -0.722 RESID 430 (E): CB 34.191 34.191 30.889 3.302 RESID 430 (E): H 7.376 7.376 7.651 -0.275 RESID 431 (T): N 116.177 116.177 116.068 0.109 RESID 431 (T): HA 4.285 4.285 4.926 -0.641 RESID 431 (T): C 173.086 173.086 173.902 -0.816 RESID 431 (T): CA 62.344 62.344 60.706 1.638 RESID 431 (T): CB 69.472 69.472 69.582 -0.110 RESID 431 (T): H 8.245 8.245 8.406 -0.161 RESID 432 (H): N 126.549 126.549 128.608 -2.059 RESID 432 (H): HA 4.483 4.483 4.930 -0.447 RESID 432 (H): C 173.522 173.522 173.332 0.190 RESID 432 (H): CA 54.649 54.649 54.725 -0.076 RESID 432 (H): CB 32.778 32.778 33.005 -0.227 RESID 432 (H): H 8.786 8.786 8.371 0.415 RESID 433 (S): N 115.502 115.502 119.359 -3.857 RESID 433 (S): HA 5.766 5.766 5.773 -0.007 RESID 433 (S): C 173.435 173.435 173.456 -0.021 RESID 433 (S): CA 57.375 57.375 56.581 0.794 RESID 433 (S): CB 66.281 66.281 65.922 0.359 RESID 433 (S): H 8.630 8.630 8.171 0.459 RESID 434 (I): N 121.303 121.303 117.158 4.145 RESID 434 (I): HA 4.510 4.510 4.899 -0.389 RESID 434 (I): C 173.238 173.238 174.480 -1.242 RESID 434 (I): CA 59.345 59.345 59.096 0.249 RESID 434 (I): CB 43.489 43.489 40.912 2.577 RESID 434 (I): H 9.067 9.067 8.859 0.208 RESID 435 (Q): N 119.719 119.719 117.687 2.032 RESID 435 (Q): HA 4.764 4.764 5.324 -0.560 RESID 435 (Q): C 176.584 176.584 175.972 0.612 RESID 435 (Q): CA 54.171 54.171 54.372 -0.201 RESID 435 (Q): CB 30.372 30.372 31.558 -1.186 RESID 435 (Q): H 8.135 8.135 8.305 -0.170 RESID 436 (L): N 121.731 121.731 121.518 0.213 RESID 436 (L): HA 4.161 4.161 5.018 -0.857 RESID 436 (L): CA 52.717 52.717 51.546 1.171 RESID 436 (L): CB 40.260 40.260 43.595 -3.335 RESID 436 (L): H 8.756 8.756 8.655 0.101 RESID 437 (P): HA 4.472 4.472 4.679 -0.207 RESID 437 (P): CA 61.389 61.389 61.138 0.251 RESID 437 (P): CB 30.180 30.180 30.752 -0.572 RESID 438 (P): HA 4.117 4.117 4.374 -0.257 RESID 438 (P): C 176.051 176.051 175.749 0.302 RESID 438 (P): CA 62.915 62.915 62.588 0.327 RESID 438 (P): CB 30.753 30.753 31.948 -1.195 RESID 439 (V): N 121.526 121.526 119.817 1.709 RESID 439 (V): HA 3.931 3.931 4.239 -0.308 RESID 439 (V): CA 61.197 61.197 59.567 1.630 RESID 439 (V): CB 34.106 34.106 35.372 -1.266 RESID 439 (V): H 7.940 7.940 7.859 0.081 RESID 440 (N): HA 4.788 4.788 4.752 0.036 RESID 440 (N): C 174.227 174.227 174.057 0.170 RESID 440 (N): CA 52.810 52.810 53.067 -0.257 RESID 440 (N): CB 40.085 40.085 39.151 0.934 RESID 441 (S): N 111.640 111.640 114.692 -3.052 RESID 441 (S): HA 4.811 4.811 4.730 0.081 RESID 441 (S): C 173.989 173.989 174.687 -0.698 RESID 441 (S): CA 56.309 56.309 56.131 0.178 RESID 441 (S): CB 66.096 66.096 65.132 0.964 RESID 441 (S): H 7.356 7.356 7.664 -0.308 RESID 442 (A): N 126.621 126.621 128.622 -2.001 RESID 442 (A): HA 3.750 3.750 4.277 -0.527 RESID 442 (A): C 178.819 178.819 179.233 -0.414 RESID 442 (A): CA 55.781 55.781 54.830 0.951 RESID 442 (A): CB 17.984 17.984 18.751 -0.767 RESID 442 (A): H 9.007 9.007 8.947 0.060 RESID 443 (S): N 112.044 112.044 115.008 -2.964 RESID 443 (S): HA 4.024 4.024 4.207 -0.183 RESID 443 (S): C 177.346 177.346 176.400 0.946 RESID 443 (S): CA 61.536 61.536 60.962 0.574 RESID 443 (S): CB 61.888 61.888 63.124 -1.236 RESID 443 (S): H 8.535 8.535 7.920 0.615 RESID 444 (F): N 121.807 121.807 121.073 0.734 RESID 444 (F): HA 4.197 4.197 4.368 -0.171 RESID 444 (F): C 177.999 177.999 176.556 1.443 RESID 444 (F): CA 61.065 61.065 59.631 1.434 RESID 444 (F): CB 39.127 39.127 39.058 0.069 RESID 444 (F): H 7.765 7.765 7.809 -0.044 RESID 445 (A): N 121.823 121.823 122.938 -1.115 RESID 445 (A): HA 3.808 3.808 4.103 -0.295 RESID 445 (A): C 178.449 178.449 179.296 -0.847 RESID 445 (A): CA 55.452 55.452 55.135 0.317 RESID 445 (A): CB 18.226 18.226 18.667 -0.441 RESID 445 (A): H 7.819 7.819 7.516 0.303 RESID 446 (L): N 116.706 116.706 117.186 -0.480 RESID 446 (L): HA 3.948 3.948 4.100 -0.152 RESID 446 (L): C 179.665 179.665 179.372 0.293 RESID 446 (L): CA 57.702 57.702 57.092 0.610 RESID 446 (L): CB 40.517 40.517 41.474 -0.957 RESID 446 (L): H 8.349 8.349 7.438 0.911 RESID 447 (R): N 121.262 121.262 118.734 2.528 RESID 447 (R): HA 4.037 4.037 4.056 -0.019 RESID 447 (R): C 178.344 178.344 178.515 -0.171 RESID 447 (R): CA 59.089 59.089 58.444 0.645 RESID 447 (R): CB 30.070 30.070 29.808 0.262 RESID 447 (R): H 7.861 7.861 7.960 -0.099 RESID 448 (F): N 121.152 121.152 121.200 -0.048 RESID 448 (F): HA 3.832 3.832 4.330 -0.498 RESID 448 (F): C 179.049 179.049 177.447 1.602 RESID 448 (F): CA 62.009 62.009 61.873 0.136 RESID 448 (F): CB 38.523 38.523 39.445 -0.922 RESID 448 (F): H 8.288 8.288 7.769 0.519 RESID 449 (L): N 119.715 119.715 115.320 4.395 RESID 449 (L): HA 3.995 3.995 4.595 -0.600 RESID 449 (L): C 178.491 178.491 178.771 -0.280 RESID 449 (L): CA 57.757 57.757 56.971 0.786 RESID 449 (L): CB 41.865 41.865 40.494 1.371 RESID 449 (L): H 8.304 8.304 7.735 0.569 RESID 450 (E): N 122.098 122.098 121.775 0.323 RESID 450 (E): HA 3.943 3.943 3.991 -0.048 RESID 450 (E): C 179.460 179.460 178.938 0.522 RESID 450 (E): CA 59.762 59.762 59.979 -0.217 RESID 450 (E): CB 29.477 29.477 29.334 0.143 RESID 450 (E): H 8.488 8.488 7.891 0.597 RESID 451 (N): N 118.672 118.672 117.663 1.009 RESID 451 (N): HA 4.322 4.322 4.449 -0.127 RESID 451 (N): C 177.302 177.302 177.136 0.166 RESID 451 (N): CA 56.468 56.468 56.207 0.261 RESID 451 (N): CB 38.152 38.152 38.485 -0.333 RESID 451 (N): H 7.901 7.901 7.638 0.263 RESID 452 (F): N 123.458 123.458 121.158 2.300 RESID 452 (F): HA 4.230 4.230 4.404 -0.174 RESID 452 (F): C 177.395 177.395 177.275 0.120 RESID 452 (F): CA 60.047 60.047 60.632 -0.585 RESID 452 (F): CB 39.763 39.763 39.259 0.504 RESID 452 (F): H 8.269 8.269 7.477 0.792 RESID 453 (C): N 115.813 115.813 116.915 -1.102 RESID 453 (C): HA 3.728 3.728 3.796 -0.068 RESID 453 (C): C 176.686 176.686 176.467 0.219 RESID 453 (C): CA 63.924 63.924 63.596 0.328 RESID 453 (C): CB 26.763 26.763 27.285 -0.522 RESID 453 (C): H 8.772 8.772 8.475 0.297 RESID 454 (H): N 118.967 118.967 119.336 -0.369 RESID 454 (H): HA 4.371 4.371 4.244 0.127 RESID 454 (H): C 179.794 179.794 176.775 3.019 RESID 454 (H): CA 59.346 59.346 59.683 -0.337 RESID 454 (H): CB 28.410 28.410 29.968 -1.558 RESID 454 (H): H 8.104 8.104 7.700 0.404 RESID 455 (S): N 119.235 119.235 114.537 4.698 RESID 455 (S): C 173.964 173.964 175.105 -1.141 RESID 455 (S): CB 62.099 62.099 62.684 -0.585 RESID 455 (S): H 8.061 8.061 7.727 0.334 RESID 456 (L): N 117.677 117.677 118.971 -1.294 RESID 456 (L): HA 3.668 3.668 3.840 -0.172 RESID 456 (L): C 175.180 175.180 175.712 -0.532 RESID 456 (L): CA 54.884 54.884 54.031 0.853 RESID 456 (L): CB 42.982 42.982 41.593 1.389 RESID 456 (L): H 7.059 7.059 6.923 0.136 RESID 457 (Q): N 113.249 113.249 112.373 0.876 RESID 457 (Q): HA 3.794 3.794 3.748 0.046 RESID 457 (Q): C 174.008 174.008 174.845 -0.837 RESID 457 (Q): CA 56.859 56.859 56.797 0.062 RESID 457 (Q): CB 26.526 26.526 26.257 0.269 RESID 457 (Q): H 7.571 7.571 7.300 0.271 RESID 458 (C): N 114.503 114.503 117.900 -3.397 RESID 458 (C): HA 4.775 4.775 4.487 0.288 RESID 458 (C): C 174.218 174.218 173.861 0.357 RESID 458 (C): CA 54.632 54.632 57.981 -3.349 RESID 458 (C): CB 28.596 28.596 29.290 -0.694 RESID 458 (C): H 8.131 8.131 7.494 0.637 RESID 459 (D): N 118.622 118.622 123.462 -4.840 RESID 459 (D): HA 4.212 4.212 4.692 -0.480 RESID 459 (D): C 175.727 175.727 174.858 0.869 RESID 459 (D): CA 56.014 56.014 53.479 2.535 RESID 459 (D): CB 41.918 41.918 43.811 -1.893 RESID 459 (D): H 8.280 8.280 8.086 0.194 RESID 460 (N): N 116.738 116.738 116.443 0.295 RESID 460 (N): HA 4.657 4.657 4.364 0.293 RESID 460 (N): C 173.921 173.921 175.544 -1.623 RESID 460 (N): CA 53.453 53.453 54.398 -0.945 RESID 460 (N): CB 38.186 38.186 37.529 0.657 RESID 460 (N): H 8.851 8.851 8.818 0.033 RESID 461 (L): N 118.177 118.177 119.393 -1.216 RESID 461 (L): HA 4.172 4.172 4.721 -0.549 RESID 461 (L): C 174.707 174.707 176.366 -1.659 RESID 461 (L): CA 57.495 57.495 56.065 1.430 RESID 461 (L): CB 44.484 44.484 42.395 2.089 RESID 461 (L): H 7.823 7.823 7.983 -0.160 RESID 462 (L): N 112.916 112.916 111.198 1.718 RESID 462 (L): HA 5.754 5.754 5.048 0.706 RESID 462 (L): C 177.350 177.350 175.063 2.287 RESID 462 (L): CA 52.335 52.335 53.720 -1.385 RESID 462 (L): CB 44.914 44.914 44.399 0.515 RESID 462 (L): H 7.537 7.537 7.474 0.063 RESID 463 (S): N 113.745 113.745 115.363 -1.618 RESID 463 (S): HA 4.683 4.683 4.807 -0.124 RESID 463 (S): C 173.358 173.358 175.122 -1.764 RESID 463 (S): CA 56.643 56.643 57.761 -1.118 RESID 463 (S): CB 65.490 65.490 65.181 0.309 RESID 463 (S): H 8.533 8.533 7.920 0.613 RESID 464 (S): N 120.184 120.184 120.689 -0.505 RESID 464 (S): HA 4.915 4.915 4.493 0.422 RESID 464 (S): C 173.149 173.149 174.377 -1.228 RESID 464 (S): CA 59.481 59.481 60.300 -0.819 RESID 464 (S): CB 63.716 63.716 63.596 0.120 RESID 464 (S): H 8.763 8.763 8.731 0.032 RESID 465 (Q): N 121.923 121.923 121.354 0.569 RESID 465 (Q): HA 4.516 4.516 4.432 0.084 RESID 465 (Q): CA 52.438 52.438 54.188 -1.750 RESID 465 (Q): CB 29.992 29.992 28.403 1.589 RESID 465 (Q): H 8.197 8.197 7.741 0.456 RESID 466 (P): HA 3.153 3.153 4.249 -1.096 RESID 466 (P): C 176.898 176.898 176.237 0.661 RESID 466 (P): CA 62.110 62.110 62.240 -0.130 RESID 466 (P): CB 31.890 31.890 32.595 -0.705 RESID 467 (F): N 120.533 120.533 120.390 0.143 RESID 467 (F): HA 4.175 4.175 4.466 -0.291 RESID 467 (F): C 175.453 175.453 176.452 -0.999 RESID 467 (F): CA 58.881 58.881 56.997 1.884 RESID 467 (F): CB 39.737 39.737 38.377 1.360 RESID 467 (F): H 8.466 8.466 8.114 0.352 N HA C CA CB H RESID 353 (M): 1.922 -0.867 ----- 0.866 0.139 -0.216 RESID 354 (M): ----- 0.040 0.693 -0.516 0.495 ----- RESID 355 (S): 3.933 -0.064 -0.413 0.214 0.019 -0.184 RESID 356 (T): 2.983 -0.313 -0.237 -0.087 0.328 -0.141 RESID 357 (V): -1.019 -0.228 -2.243 0.082 -0.368 -0.355 RESID 358 (C): 6.065 -0.318 -1.796 -0.097 -0.796 -0.811 RESID 359 (V): 6.242 -0.517 -0.308 1.011 1.693 -0.360 RESID 360 (Y): 3.963 -0.128 -1.408 2.251 1.888 0.971 RESID 361 (V): -6.123 0.562 -0.016 -2.098 2.969 0.371 RESID 362 (N): 0.715 -0.894 -0.766 -0.235 -2.796 1.274 RESID 363 (K): -3.274 -0.400 -0.483 -0.294 -0.130 -0.301 RESID 364 (H): -2.361 0.143 -1.106 -2.549 -0.853 -0.283 RESID 365 (G): -0.815 ----- 8.514 -1.014 ----- -0.589 RESID 366 (N): 0.260 0.040 1.416 0.954 -1.944 0.238 RESID 367 (F): 3.001 -0.011 -0.075 -2.568 -1.074 0.020 RESID 368 (G): -0.884 ----- ----- 0.304 ----- 0.041 RESID 369 (P): ----- -0.347 1.352 0.598 1.045 ----- RESID 370 (H): -2.359 0.245 1.775 -0.947 2.693 1.261 RESID 371 (L): 0.657 0.057 -0.811 0.270 -0.765 -1.062 RESID 372 (D): -1.375 -0.195 ----- -1.025 -1.067 0.490 RESID 373 (P): ----- -0.521 0.034 0.132 0.948 ----- RESID 374 (K): -4.515 -0.217 0.217 -0.014 0.047 0.102 RESID 375 (R): -3.151 -0.039 0.771 -0.922 0.573 -1.087 RESID 376 (I): 4.324 -0.366 1.585 -0.899 -2.405 0.045 RESID 377 (Q): -1.520 -0.628 -1.638 0.972 -0.646 -0.042 RESID 378 (Q): -4.255 -0.080 -0.731 -1.306 0.170 -0.634 RESID 379 (L): 1.955 -0.333 ----- 1.108 0.611 -0.284 RESID 380 (P): ----- -0.078 -2.534 -0.334 -0.339 ----- RESID 381 (D): -2.384 -0.297 0.764 0.960 0.362 -0.514 RESID 382 (H): -1.910 0.402 -1.585 -0.068 -0.060 -0.037 RESID 383 (F): -2.958 -0.265 0.242 -0.116 1.892 0.749 RESID 384 (G): -0.550 ----- ----- -0.857 ----- 0.454 RESID 385 (P): ----- -0.292 0.026 -1.207 2.506 ----- RESID 386 (G): -0.039 ----- ----- 0.714 ----- -0.373 RESID 387 (P): ----- -0.167 1.032 0.197 -0.043 ----- RESID 388 (V): -3.302 -0.194 -1.796 -0.309 -0.653 -0.099 RESID 389 (N): -0.308 -0.403 -1.233 1.801 -0.220 -0.158 RESID 390 (V): -1.123 -0.417 -0.588 0.289 0.795 -0.857 RESID 391 (V): -1.144 -0.295 -0.615 0.687 0.361 -0.167 RESID 392 (L): 0.413 -0.470 -0.612 0.391 0.922 0.585 RESID 393 (R): -2.774 -0.510 -1.047 0.881 -0.788 -0.302 RESID 394 (R): -2.207 -0.299 1.951 3.205 1.525 0.465 RESID 395 (I): -0.565 -1.195 -0.400 1.708 0.628 0.820 RESID 396 (V): 1.477 -0.593 -0.795 0.987 0.178 0.441 RESID 397 (Q): 0.828 -0.389 -0.943 -0.376 1.507 0.204 RESID 398 (A): -3.422 0.065 0.629 0.402 -0.162 -0.035 RESID 399 (C): -0.617 -0.405 -0.238 2.186 -0.013 0.083 RESID 400 (V): -1.257 -0.420 1.296 0.686 0.136 -0.123 RESID 401 (D): 0.729 -0.077 0.357 0.144 -1.157 0.784 RESID 402 (C): -2.264 -0.172 -1.738 0.296 -0.112 0.003 RESID 403 (A): 0.051 -0.121 1.214 0.951 1.519 -0.083 RESID 404 (L): -3.144 -0.187 ----- 2.466 0.639 0.251 RESID 405 (E): ----- 0.480 -1.771 -2.099 1.433 ----- RESID 406 (T): 6.929 -0.613 -1.288 1.653 0.636 -0.233 RESID 407 (K): -1.825 -1.648 0.439 0.611 0.996 -0.012 RESID 408 (T): 1.841 -1.001 -1.402 0.341 -1.380 -0.487 RESID 409 (V): -3.877 -0.723 -0.912 0.350 0.401 -1.312 RESID 410 (F): -1.917 -0.659 1.390 2.014 1.076 -0.250 RESID 411 (G): -3.740 ----- -0.909 0.099 ----- -0.442 RESID 412 (Y): -1.261 -0.065 1.757 1.138 -1.086 -0.289 RESID 413 (L): 5.288 -0.378 -0.151 1.319 -1.714 0.196 RESID 414 (K): 3.312 0.149 ----- -0.371 0.688 0.608 RESID 415 (P): ----- -0.270 0.511 1.145 0.403 ----- RESID 416 (D): -2.208 -0.121 -0.124 -0.270 0.242 -0.143 RESID 417 (N): -4.544 -0.031 0.115 0.143 0.592 0.101 RESID 418 (R): -0.291 -0.049 -0.905 0.566 1.147 0.193 RESID 419 (G): 2.796 ----- 0.350 1.027 ----- 0.633 RESID 420 (G): 0.138 ----- -1.424 -0.624 ----- -0.240 RESID 421 (E): -2.255 -0.625 -0.117 0.562 0.343 0.102 RESID 422 (V): -0.383 -0.242 0.532 1.407 -0.696 -0.110 RESID 423 (I): -0.283 -0.101 -0.032 -1.646 -0.974 0.804 RESID 424 (T): -1.339 0.488 0.422 -0.232 1.804 0.378 RESID 425 (A): -3.071 -0.247 0.285 0.059 1.726 0.380 RESID 426 (S): 2.266 -0.251 0.460 -0.712 -0.373 0.375 RESID 427 (F): -8.108 0.027 0.542 -0.012 -2.253 -0.604 RESID 428 (D): -8.232 0.120 -0.533 1.318 -0.650 0.630 RESID 429 (G): 0.874 ----- -0.761 0.819 ----- 0.349 RESID 430 (E): -2.111 -0.056 -1.269 -0.722 3.302 -0.275 RESID 431 (T): 0.109 -0.641 -0.816 1.638 -0.110 -0.161 RESID 432 (H): -2.059 -0.447 0.190 -0.076 -0.227 0.415 RESID 433 (S): -3.857 -0.007 -0.021 0.794 0.359 0.459 RESID 434 (I): 4.145 -0.389 -1.242 0.249 2.577 0.208 RESID 435 (Q): 2.032 -0.560 0.612 -0.201 -1.186 -0.170 RESID 436 (L): 0.213 -0.857 ----- 1.171 -3.335 0.101 RESID 437 (P): ----- -0.207 ----- 0.251 -0.572 ----- RESID 438 (P): ----- -0.257 0.302 0.327 -1.195 ----- RESID 439 (V): 1.709 -0.308 ----- 1.630 -1.266 0.081 RESID 440 (N): ----- 0.036 0.170 -0.257 0.934 ----- RESID 441 (S): -3.052 0.081 -0.698 0.178 0.964 -0.308 RESID 442 (A): -2.001 -0.527 -0.414 0.951 -0.767 0.060 RESID 443 (S): -2.964 -0.183 0.946 0.574 -1.236 0.615 RESID 444 (F): 0.734 -0.171 1.443 1.434 0.069 -0.044 RESID 445 (A): -1.115 -0.295 -0.847 0.317 -0.441 0.303 RESID 446 (L): -0.480 -0.152 0.293 0.610 -0.957 0.911 RESID 447 (R): 2.528 -0.019 -0.171 0.645 0.262 -0.099 RESID 448 (F): -0.048 -0.498 1.602 0.136 -0.922 0.519 RESID 449 (L): 4.395 -0.600 -0.280 0.786 1.371 0.569 RESID 450 (E): 0.323 -0.048 0.522 -0.217 0.143 0.597 RESID 451 (N): 1.009 -0.127 0.166 0.261 -0.333 0.263 RESID 452 (F): 2.300 -0.174 0.120 -0.585 0.504 0.792 RESID 453 (C): -1.102 -0.068 0.219 0.328 -0.522 0.297 RESID 454 (H): -0.369 0.127 3.019 -0.337 -1.558 0.404 RESID 455 (S): 4.698 ----- -1.141 ----- -0.585 0.334 RESID 456 (L): -1.294 -0.172 -0.532 0.853 1.389 0.136 RESID 457 (Q): 0.876 0.046 -0.837 0.062 0.269 0.271 RESID 458 (C): -3.397 0.288 0.357 -3.349 -0.694 0.637 RESID 459 (D): -4.840 -0.480 0.869 2.535 -1.893 0.194 RESID 460 (N): 0.295 0.293 -1.623 -0.945 0.657 0.033 RESID 461 (L): -1.216 -0.549 -1.659 1.430 2.089 -0.160 RESID 462 (L): 1.718 0.706 2.287 -1.385 0.515 0.063 RESID 463 (S): -1.618 -0.124 -1.764 -1.118 0.309 0.613 RESID 464 (S): -0.505 0.422 -1.228 -0.819 0.120 0.032 RESID 465 (Q): 0.569 0.084 ----- -1.750 1.589 0.456 RESID 466 (P): ----- -1.096 0.661 -0.130 -0.705 ----- RESID 467 (F): 0.143 -0.291 -0.999 1.884 1.360 0.352 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 103 Average Difference: 0.449 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 123 Average Difference: 0.223 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.349 ppm Count: 104 Average Difference: 0.076 +/- 1.353 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 115 Average Difference: -0.230 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 108 Average Difference: -0.121 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 103 Average Difference: -0.094 +/- 0.473 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.555 -0.032 RESID 352 (H): C 175.278 175.278 175.160 0.118 RESID 352 (H): CA 56.560 56.560 55.738 0.822 RESID 352 (H): CB 30.832 30.832 30.190 0.642 RESID 353 (M): N 121.809 121.809 121.498 0.311 RESID 353 (M): HA 3.712 3.712 4.554 -0.842 RESID 353 (M): CA 55.533 55.533 56.179 -0.646 RESID 353 (M): CB 32.769 32.769 33.338 -0.569 RESID 353 (M): H 8.237 8.237 8.745 -0.508 RESID 354 (M): HA 4.566 4.566 4.811 -0.245 RESID 354 (M): C 176.111 176.111 174.306 1.805 RESID 354 (M): CA 55.274 55.274 53.684 1.591 RESID 354 (M): CB 32.729 32.729 34.856 -2.127 RESID 355 (S): N 118.671 118.671 114.097 4.574 RESID 355 (S): HA 4.464 4.464 4.551 -0.087 RESID 355 (S): C 173.575 173.575 173.958 -0.383 RESID 355 (S): CA 58.925 58.925 58.280 0.645 RESID 355 (S): CB 64.029 64.029 64.186 -0.157 RESID 355 (S): H 8.302 8.302 8.464 -0.162 RESID 356 (T): N 115.456 115.456 113.302 2.154 RESID 356 (T): HA 4.834 4.834 5.165 -0.331 RESID 356 (T): C 173.087 173.087 173.508 -0.421 RESID 356 (T): CA 60.303 60.303 60.911 -0.608 RESID 356 (T): CB 72.009 72.009 71.350 0.659 RESID 356 (T): H 8.011 8.011 8.263 -0.252 RESID 357 (V): N 117.923 117.923 119.162 -1.239 RESID 357 (V): HA 4.481 4.481 4.664 -0.183 RESID 357 (V): C 171.401 171.401 173.803 -2.402 RESID 357 (V): CA 60.284 60.284 59.668 0.616 RESID 357 (V): CB 35.849 35.849 35.924 -0.075 RESID 357 (V): H 8.562 8.562 8.617 -0.055 RESID 358 (C): N 125.284 125.284 120.005 5.279 RESID 358 (C): HA 4.976 4.976 5.180 -0.204 RESID 358 (C): C 172.572 172.572 173.895 -1.323 RESID 358 (C): CA 57.114 57.114 56.712 0.402 RESID 358 (C): CB 29.140 29.140 28.247 0.893 RESID 358 (C): H 7.865 7.865 8.732 -0.867 RESID 359 (V): N 125.792 125.792 124.687 1.105 RESID 359 (V): HA 4.355 4.355 4.255 0.100 RESID 359 (V): C 173.812 173.812 174.596 -0.784 RESID 359 (V): CA 60.846 60.846 61.214 -0.368 RESID 359 (V): CB 35.405 35.405 33.486 1.919 RESID 359 (V): H 8.481 8.481 8.821 -0.340 RESID 360 (Y): N 127.355 127.355 122.809 4.546 RESID 360 (Y): HA 4.629 4.629 4.780 -0.151 RESID 360 (Y): C 174.724 174.724 175.437 -0.713 RESID 360 (Y): CA 58.565 58.565 56.459 2.106 RESID 360 (Y): CB 40.074 40.074 39.298 0.776 RESID 360 (Y): H 9.475 9.475 8.416 1.059 RESID 361 (V): N 120.276 120.276 125.756 -5.480 RESID 361 (V): HA 4.631 4.631 4.249 0.382 RESID 361 (V): C 175.388 175.388 176.103 -0.715 RESID 361 (V): CA 60.913 60.913 62.751 -1.838 RESID 361 (V): CB 34.079 34.079 31.034 3.045 RESID 361 (V): H 7.988 7.988 7.929 0.059 RESID 362 (N): N 126.964 126.964 127.528 -0.564 RESID 362 (N): HA 4.017 4.017 4.902 -0.885 RESID 362 (N): C 175.159 175.159 175.969 -0.810 RESID 362 (N): CA 51.243 51.243 51.094 0.149 RESID 362 (N): CB 36.264 36.264 37.936 -1.672 RESID 362 (N): H 9.161 9.161 8.344 0.817 RESID 363 (K): N 123.352 123.352 125.507 -2.155 RESID 363 (K): HA 3.870 3.870 4.173 -0.303 RESID 363 (K): C 176.047 176.047 176.722 -0.675 RESID 363 (K): CA 57.107 57.107 58.035 -0.929 RESID 363 (K): CB 31.373 31.373 31.537 -0.164 RESID 363 (K): H 8.314 8.314 8.046 0.268 RESID 364 (H): N 116.075 116.075 117.563 -1.488 RESID 364 (H): HA 4.689 4.689 4.499 0.190 RESID 364 (H): C 174.715 174.715 175.919 -1.204 RESID 364 (H): CA 55.012 55.012 57.071 -2.059 RESID 364 (H): CB 29.891 29.891 30.564 -0.673 RESID 364 (H): H 7.570 7.570 7.747 -0.177 RESID 365 (G): N 108.156 108.156 108.660 -0.504 RESID 365 (G): C 182.453 182.453 173.982 8.471 RESID 365 (G): CA 44.529 44.529 45.517 -0.988 RESID 365 (G): H 6.994 6.994 7.741 -0.747 RESID 366 (N): N 116.480 116.480 115.209 1.271 RESID 366 (N): HA 4.346 4.346 4.264 0.082 RESID 366 (N): C 175.230 175.230 173.239 1.991 RESID 366 (N): CA 52.012 52.012 51.732 0.280 RESID 366 (N): CB 38.691 38.691 40.200 -1.508 RESID 366 (N): H 7.784 7.784 7.315 0.469 RESID 367 (F): N 122.388 122.388 117.661 4.727 RESID 367 (F): HA 4.516 4.516 4.619 -0.103 RESID 367 (F): C 175.900 175.900 175.763 0.137 RESID 367 (F): CA 56.533 56.533 58.713 -2.180 RESID 367 (F): CB 38.597 38.597 40.096 -1.499 RESID 367 (F): H 8.008 8.008 8.132 -0.124 RESID 368 (G): N 104.827 104.827 105.320 -0.493 RESID 368 (G): CA 45.856 45.856 45.599 0.257 RESID 368 (G): H 7.876 7.876 7.764 0.112 RESID 369 (P): HA 4.287 4.287 4.641 -0.354 RESID 369 (P): C 177.708 177.708 176.511 1.197 RESID 369 (P): CA 63.706 63.706 62.996 0.710 RESID 369 (P): CB 32.371 32.371 31.351 1.020 RESID 370 (H): N 115.028 115.028 117.532 -2.504 RESID 370 (H): HA 4.824 4.824 4.518 0.306 RESID 370 (H): C 176.449 176.449 174.585 1.864 RESID 370 (H): CA 56.534 56.534 58.452 -1.917 RESID 370 (H): CB 32.481 32.481 30.271 2.210 RESID 370 (H): H 9.004 9.004 7.534 1.470 RESID 371 (L): N 118.831 118.831 118.144 0.687 RESID 371 (L): HA 4.600 4.600 4.535 0.065 RESID 371 (L): C 174.200 174.200 175.159 -0.959 RESID 371 (L): CA 53.438 53.438 53.264 0.174 RESID 371 (L): CB 44.013 44.013 43.970 0.043 RESID 371 (L): H 6.418 6.418 7.505 -1.087 RESID 372 (D): N 121.305 121.305 122.712 -1.407 RESID 372 (D): HA 4.542 4.542 4.733 -0.191 RESID 372 (D): CA 50.994 50.994 52.149 -1.155 RESID 372 (D): CB 42.051 42.051 43.352 -1.301 RESID 372 (D): H 8.647 8.647 8.212 0.435 RESID 373 (P): HA 3.676 3.676 3.893 -0.217 RESID 373 (P): C 178.307 178.307 178.480 -0.173 RESID 373 (P): CA 65.051 65.051 65.020 0.031 RESID 373 (P): CB 32.584 32.584 31.642 0.942 RESID 374 (K): N 114.433 114.433 118.614 -4.181 RESID 374 (K): HA 3.876 3.876 4.060 -0.184 RESID 374 (K): C 179.536 179.536 179.421 0.115 RESID 374 (K): CA 58.895 58.895 58.998 -0.103 RESID 374 (K): CB 31.988 31.988 31.950 0.038 RESID 374 (K): H 7.822 7.822 7.826 -0.004 RESID 375 (R): N 116.776 116.776 119.697 -2.921 RESID 375 (R): HA 4.071 4.071 4.125 -0.054 RESID 375 (R): C 179.533 179.533 178.815 0.718 RESID 375 (R): CA 58.171 58.171 58.993 -0.822 RESID 375 (R): CB 30.703 30.703 30.131 0.572 RESID 375 (R): H 6.934 6.934 7.991 -1.057 RESID 376 (I): N 122.312 122.312 118.334 3.978 RESID 376 (I): HA 3.608 3.608 3.907 -0.299 RESID 376 (I): C 178.165 178.165 176.730 1.435 RESID 376 (I): CA 62.301 62.301 62.657 -0.356 RESID 376 (I): CB 35.290 35.290 37.676 -2.386 RESID 376 (I): H 7.859 7.859 7.796 0.063 RESID 377 (Q): N 113.627 113.627 115.297 -1.670 RESID 377 (Q): HA 3.675 3.675 4.258 -0.583 RESID 377 (Q): C 176.527 176.527 178.646 -2.119 RESID 377 (Q): CA 58.008 58.008 57.518 0.490 RESID 377 (Q): CB 28.114 28.114 28.654 -0.540 RESID 377 (Q): H 7.436 7.436 7.456 -0.020 RESID 378 (Q): N 113.878 113.878 118.077 -4.199 RESID 378 (Q): HA 4.151 4.151 4.160 -0.009 RESID 378 (Q): C 176.485 176.485 177.132 -0.647 RESID 378 (Q): CA 55.275 55.275 56.709 -1.434 RESID 378 (Q): CB 29.305 29.305 28.918 0.387 RESID 378 (Q): H 6.911 6.911 7.560 -0.649 RESID 379 (L): N 120.809 120.809 118.197 2.612 RESID 379 (L): HA 4.209 4.209 4.701 -0.492 RESID 379 (L): CA 54.029 54.029 52.480 1.549 RESID 379 (L): CB 40.701 40.701 40.367 0.334 RESID 379 (L): H 7.368 7.368 7.466 -0.098 RESID 380 (P): HA 4.202 4.202 4.108 0.094 RESID 380 (P): C 173.563 173.563 175.820 -2.257 RESID 380 (P): CA 62.226 62.226 63.572 -1.346 RESID 380 (P): CB 31.809 31.809 31.876 -0.067 RESID 381 (D): N 114.823 114.823 117.766 -2.943 RESID 381 (D): HA 4.226 4.226 4.626 -0.400 RESID 381 (D): C 176.275 176.275 175.524 0.751 RESID 381 (D): CA 56.506 56.506 55.018 1.488 RESID 381 (D): CB 41.676 41.676 41.407 0.269 RESID 381 (D): H 7.938 7.938 8.516 -0.578 RESID 382 (H): N 109.071 109.071 111.247 -2.176 RESID 382 (H): HA 5.004 5.004 4.701 0.303 RESID 382 (H): C 171.825 171.825 173.280 -1.455 RESID 382 (H): CA 54.485 54.485 54.874 -0.389 RESID 382 (H): CB 31.499 31.499 31.395 0.104 RESID 382 (H): H 6.907 6.907 7.090 -0.183 RESID 383 (F): N 118.808 118.808 121.826 -3.018 RESID 383 (F): HA 4.416 4.416 4.715 -0.299 RESID 383 (F): C 174.826 174.826 174.859 -0.033 RESID 383 (F): CA 56.869 56.869 57.033 -0.164 RESID 383 (F): CB 42.487 42.487 41.739 0.749 RESID 383 (F): H 9.270 9.270 8.349 0.921 RESID 384 (G): N 109.983 109.983 111.070 -1.087 RESID 384 (G): CA 43.554 43.554 44.177 -0.623 RESID 384 (G): H 8.620 8.620 8.448 0.172 RESID 385 (P): HA 4.793 4.793 4.957 -0.164 RESID 385 (P): C 176.664 176.664 176.607 0.057 RESID 385 (P): CA 60.975 60.975 62.435 -1.460 RESID 385 (P): CB 34.365 34.365 31.633 2.732 RESID 386 (G): N 111.540 111.540 111.533 0.007 RESID 386 (G): CA 45.305 45.305 44.366 0.939 RESID 386 (G): H 8.149 8.149 8.158 -0.009 RESID 387 (P): HA 4.560 4.560 4.615 -0.055 RESID 387 (P): C 178.960 178.960 177.794 1.166 RESID 387 (P): CA 62.677 62.677 62.330 0.347 RESID 387 (P): CB 32.718 32.718 32.826 -0.108 RESID 388 (V): N 120.620 120.620 123.670 -3.050 RESID 388 (V): HA 3.408 3.408 3.563 -0.155 RESID 388 (V): C 174.968 174.968 176.964 -1.996 RESID 388 (V): CA 66.130 66.130 66.148 -0.018 RESID 388 (V): CB 31.487 31.487 32.185 -0.698 RESID 388 (V): H 8.199 8.199 8.153 0.046 RESID 389 (N): N 115.337 115.337 116.503 -1.166 RESID 389 (N): HA 3.999 3.999 4.288 -0.289 RESID 389 (N): C 175.824 175.824 177.461 -1.637 RESID 389 (N): CA 57.233 57.233 56.813 0.420 RESID 389 (N): CB 37.039 37.039 37.846 -0.806 RESID 389 (N): H 8.482 8.482 8.402 0.080 RESID 390 (V): N 120.067 120.067 120.076 -0.009 RESID 390 (V): HA 3.369 3.369 3.517 -0.148 RESID 390 (V): C 177.214 177.214 177.421 -0.207 RESID 390 (V): CA 65.722 65.722 66.119 -0.397 RESID 390 (V): CB 32.628 32.628 31.707 0.921 RESID 390 (V): H 6.572 6.572 7.462 -0.890 RESID 391 (V): N 119.134 119.134 118.961 0.173 RESID 391 (V): HA 3.194 3.194 3.524 -0.330 RESID 391 (V): C 177.129 177.129 178.013 -0.884 RESID 391 (V): CA 67.411 67.411 66.171 1.240 RESID 391 (V): CB 31.914 31.914 31.418 0.496 RESID 391 (V): H 7.999 7.999 8.055 -0.056 RESID 392 (L): N 117.128 117.128 116.964 0.164 RESID 392 (L): HA 3.678 3.678 4.203 -0.525 RESID 392 (L): C 177.318 177.318 177.821 -0.503 RESID 392 (L): CA 58.536 58.536 57.899 0.637 RESID 392 (L): CB 41.671 41.671 40.873 0.798 RESID 392 (L): H 8.138 8.138 7.270 0.868 RESID 393 (R): N 116.738 116.738 118.597 -1.859 RESID 393 (R): HA 3.407 3.407 3.843 -0.436 RESID 393 (R): C 177.184 177.184 178.042 -0.858 RESID 393 (R): CA 59.816 59.816 58.929 0.887 RESID 393 (R): CB 28.695 28.695 29.495 -0.800 RESID 393 (R): H 7.198 7.198 7.324 -0.126 RESID 394 (R): N 115.560 115.560 119.158 -3.598 RESID 394 (R): HA 3.728 3.728 3.776 -0.048 RESID 394 (R): C 179.665 179.665 178.314 1.351 RESID 394 (R): CA 59.877 59.877 57.784 2.093 RESID 394 (R): CB 30.526 30.526 28.369 2.158 RESID 394 (R): H 8.108 8.108 8.135 -0.027 RESID 395 (I): N 119.091 119.091 118.317 0.774 RESID 395 (I): HA 2.757 2.757 3.984 -1.227 RESID 395 (I): C 177.187 177.187 177.897 -0.710 RESID 395 (I): CA 64.340 64.340 62.664 1.676 RESID 395 (I): CB 38.192 38.192 37.268 0.924 RESID 395 (I): H 8.059 8.059 6.971 1.088 RESID 396 (V): N 121.155 121.155 119.595 1.560 RESID 396 (V): HA 3.194 3.194 3.752 -0.558 RESID 396 (V): C 177.735 177.735 177.937 -0.202 RESID 396 (V): CA 67.929 67.929 67.589 0.340 RESID 396 (V): CB 31.160 31.160 31.242 -0.082 RESID 396 (V): H 8.226 8.226 7.499 0.727 RESID 397 (Q): N 118.553 118.553 118.647 -0.094 RESID 397 (Q): HA 3.723 3.723 4.055 -0.332 RESID 397 (Q): C 177.242 177.242 178.014 -0.772 RESID 397 (Q): CA 58.448 58.448 58.726 -0.278 RESID 397 (Q): CB 29.590 29.590 28.085 1.505 RESID 397 (Q): H 8.748 8.748 8.401 0.347 RESID 398 (A): N 119.896 119.896 123.217 -3.321 RESID 398 (A): HA 4.215 4.215 4.163 0.052 RESID 398 (A): C 180.149 180.149 179.254 0.895 RESID 398 (A): CA 55.379 55.379 54.780 0.599 RESID 398 (A): CB 18.061 18.061 18.440 -0.379 RESID 398 (A): H 7.853 7.853 7.621 0.232 RESID 399 (C): N 116.259 116.259 116.964 -0.705 RESID 399 (C): HA 3.772 3.772 4.161 -0.389 RESID 399 (C): C 176.862 176.862 177.027 -0.165 RESID 399 (C): CA 65.964 65.964 63.886 2.078 RESID 399 (C): CB 27.177 27.177 27.185 -0.008 RESID 399 (C): H 8.032 8.032 7.849 0.183 RESID 400 (V): N 118.686 118.686 118.122 0.564 RESID 400 (V): HA 3.362 3.362 3.804 -0.442 RESID 400 (V): C 178.997 178.997 177.721 1.276 RESID 400 (V): CA 67.531 67.531 66.337 1.194 RESID 400 (V): CB 31.630 31.630 31.787 -0.157 RESID 400 (V): H 8.009 8.009 8.218 -0.209 RESID 401 (D): N 120.816 120.816 120.390 0.426 RESID 401 (D): HA 4.417 4.417 4.575 -0.158 RESID 401 (D): C 177.829 177.829 177.353 0.476 RESID 401 (D): CA 57.033 57.033 56.933 0.100 RESID 401 (D): CB 40.100 40.100 41.188 -1.088 RESID 401 (D): H 8.879 8.879 7.938 0.941 RESID 402 (C): N 116.191 116.191 118.376 -2.185 RESID 402 (C): HA 4.212 4.212 4.519 -0.307 RESID 402 (C): C 172.782 172.782 173.935 -1.153 RESID 402 (C): CA 60.279 60.279 58.639 1.640 RESID 402 (C): CB 28.407 28.407 27.545 0.862 RESID 402 (C): H 7.713 7.713 7.740 -0.027 RESID 403 (A): N 123.018 123.018 122.535 0.483 RESID 403 (A): HA 4.282 4.282 4.676 -0.394 RESID 403 (A): C 178.085 178.085 176.359 1.726 RESID 403 (A): CA 53.100 53.100 51.030 2.070 RESID 403 (A): CB 20.886 20.886 19.951 0.935 RESID 403 (A): H 7.418 7.418 7.313 0.105 RESID 404 (L): N 122.923 122.923 122.558 0.365 RESID 404 (L): HA 4.082 4.082 4.370 -0.288 RESID 404 (L): CA 57.824 57.824 54.781 3.043 RESID 404 (L): CB 42.154 42.154 41.699 0.455 RESID 404 (L): H 8.120 8.120 7.928 0.192 RESID 405 (E): HA 4.563 4.563 4.066 0.497 RESID 405 (E): C 175.383 175.383 176.831 -1.448 RESID 405 (E): CA 54.539 54.539 56.512 -1.973 RESID 405 (E): CB 30.486 30.486 29.463 1.023 RESID 406 (T): N 123.081 123.081 116.881 6.200 RESID 406 (T): HA 3.413 3.413 4.026 -0.613 RESID 406 (T): C 174.765 174.765 176.124 -1.359 RESID 406 (T): CA 67.890 67.890 66.264 1.626 RESID 406 (T): CB 69.280 69.280 68.886 0.394 RESID 406 (T): H 8.453 8.453 8.666 -0.213 RESID 407 (K): N 117.773 117.773 120.903 -3.130 RESID 407 (K): HA 2.393 2.393 4.252 -1.859 RESID 407 (K): C 178.064 178.064 178.616 -0.552 RESID 407 (K): CA 59.647 59.647 59.418 0.229 RESID 407 (K): CB 32.572 32.572 31.334 1.238 RESID 407 (K): H 8.608 8.608 8.644 -0.036 RESID 408 (T): N 115.442 115.442 116.798 -1.356 RESID 408 (T): HA 3.428 3.428 4.339 -0.911 RESID 408 (T): C 175.430 175.430 177.255 -1.825 RESID 408 (T): CA 65.482 65.482 66.043 -0.561 RESID 408 (T): CB 68.195 68.195 68.970 -0.775 RESID 408 (T): H 7.126 7.126 7.664 -0.538 RESID 409 (V): N 119.264 119.264 122.462 -3.198 RESID 409 (V): HA 3.366 3.366 3.607 -0.241 RESID 409 (V): C 177.013 177.013 177.765 -0.752 RESID 409 (V): CA 66.921 66.921 66.100 0.821 RESID 409 (V): CB 32.150 32.150 31.623 0.527 RESID 409 (V): H 6.636 6.636 7.716 -1.080 RESID 410 (F): N 118.326 118.326 120.401 -2.075 RESID 410 (F): HA 3.837 3.837 4.555 -0.718 RESID 410 (F): C 177.325 177.325 177.004 0.321 RESID 410 (F): CA 61.442 61.442 60.041 1.401 RESID 410 (F): CB 40.078 40.078 39.205 0.874 RESID 410 (F): H 8.350 8.350 8.817 -0.467 RESID 411 (G): N 102.220 102.220 107.097 -4.877 RESID 411 (G): C 174.461 174.461 175.325 -0.864 RESID 411 (G): CA 45.957 45.957 46.475 -0.518 RESID 411 (G): H 7.338 7.338 8.016 -0.678 RESID 412 (Y): N 117.518 117.518 119.112 -1.594 RESID 412 (Y): HA 4.362 4.362 4.488 -0.126 RESID 412 (Y): C 176.330 176.330 175.113 1.217 RESID 412 (Y): CA 59.354 59.354 58.427 0.927 RESID 412 (Y): CB 37.731 37.731 38.890 -1.159 RESID 412 (Y): H 7.304 7.304 7.714 -0.410 RESID 413 (L): N 121.224 121.224 114.195 7.029 RESID 413 (L): HA 4.244 4.244 4.760 -0.516 RESID 413 (L): C 175.509 175.509 174.507 1.002 RESID 413 (L): CA 53.918 53.918 53.426 0.492 RESID 413 (L): CB 41.568 41.568 44.587 -3.019 RESID 413 (L): H 7.332 7.332 7.202 0.130 RESID 414 (K): N 124.753 124.753 119.475 5.278 RESID 414 (K): HA 4.492 4.492 4.767 -0.275 RESID 414 (K): CA 53.283 53.283 52.863 0.420 RESID 414 (K): CB 32.657 32.657 32.865 -0.208 RESID 414 (K): H 8.571 8.571 8.260 0.311 RESID 415 (P): HA 4.293 4.293 4.646 -0.353 RESID 415 (P): C 175.988 175.988 175.965 0.023 RESID 415 (P): CA 63.828 63.828 62.713 1.115 RESID 415 (P): CB 32.447 32.447 32.400 0.047 RESID 416 (D): N 122.538 122.538 120.607 1.931 RESID 416 (D): HA 4.593 4.593 4.814 -0.221 RESID 416 (D): C 175.522 175.522 175.895 -0.373 RESID 416 (D): CA 53.044 53.044 53.395 -0.352 RESID 416 (D): CB 43.178 43.178 44.501 -1.323 RESID 416 (D): H 8.134 8.134 8.258 -0.124 RESID 417 (N): N 120.148 120.148 120.896 -0.748 RESID 417 (N): HA 4.706 4.706 4.650 0.056 RESID 417 (N): C 175.776 175.776 175.954 -0.178 RESID 417 (N): CA 53.105 53.105 53.591 -0.486 RESID 417 (N): CB 38.952 38.952 38.467 0.485 RESID 417 (N): H 8.985 8.985 8.744 0.241 RESID 418 (R): N 118.912 118.912 119.237 -0.325 RESID 418 (R): HA 4.297 4.297 4.178 0.119 RESID 418 (R): C 176.089 176.089 177.277 -1.188 RESID 418 (R): CA 56.233 56.233 56.819 -0.586 RESID 418 (R): CB 31.657 31.657 29.901 1.756 RESID 418 (R): H 7.893 7.893 7.904 -0.011 RESID 419 (G): N 108.419 108.419 105.083 3.336 RESID 419 (G): C 174.846 174.846 174.379 0.467 RESID 419 (G): CA 45.932 45.932 44.837 1.095 RESID 419 (G): H 8.309 8.309 7.777 0.532 RESID 420 (G): N 108.971 108.971 108.441 0.530 RESID 420 (G): C 172.732 172.732 173.928 -1.196 RESID 420 (G): CA 43.680 43.680 44.928 -1.248 RESID 420 (G): H 8.015 8.015 8.354 -0.339 RESID 421 (E): N 116.748 116.748 120.625 -3.877 RESID 421 (E): HA 3.829 3.829 4.347 -0.518 RESID 421 (E): C 175.535 175.535 175.169 0.366 RESID 421 (E): CA 55.873 55.873 56.702 -0.829 RESID 421 (E): CB 31.224 31.224 30.531 0.693 RESID 421 (E): H 8.377 8.377 8.040 0.337 RESID 422 (V): N 119.246 119.246 119.505 -0.259 RESID 422 (V): HA 4.478 4.478 4.864 -0.386 RESID 422 (V): C 175.544 175.544 174.401 1.143 RESID 422 (V): CA 62.417 62.417 60.754 1.663 RESID 422 (V): CB 33.760 33.760 34.845 -1.085 RESID 422 (V): H 8.257 8.257 8.411 -0.154 RESID 423 (I): N 127.788 127.788 125.779 2.009 RESID 423 (I): HA 4.316 4.316 4.545 -0.229 RESID 423 (I): C 175.218 175.218 175.640 -0.422 RESID 423 (I): CA 57.203 57.203 58.005 -0.802 RESID 423 (I): CB 37.669 37.669 38.825 -1.156 RESID 423 (I): H 8.924 8.924 8.000 0.924 RESID 424 (T): N 117.789 117.789 119.311 -1.522 RESID 424 (T): HA 5.574 5.574 5.308 0.266 RESID 424 (T): C 173.765 173.765 173.500 0.265 RESID 424 (T): CA 59.692 59.692 60.037 -0.345 RESID 424 (T): CB 72.495 72.495 70.927 1.568 RESID 424 (T): H 8.920 8.920 8.523 0.397 RESID 425 (A): N 122.011 122.011 124.980 -2.969 RESID 425 (A): HA 4.399 4.399 4.778 -0.379 RESID 425 (A): C 175.323 175.323 175.220 0.103 RESID 425 (A): CA 51.602 51.602 51.818 -0.216 RESID 425 (A): CB 23.187 23.187 22.297 0.890 RESID 425 (A): H 8.481 8.481 8.354 0.127 RESID 426 (S): N 117.354 117.354 116.769 0.585 RESID 426 (S): HA 5.205 5.205 4.808 0.397 RESID 426 (S): C 173.809 173.809 173.535 0.274 RESID 426 (S): CA 56.733 56.733 59.331 -2.598 RESID 426 (S): CB 63.905 63.905 63.497 0.408 RESID 426 (S): H 8.928 8.928 8.823 0.105 RESID 427 (F): N 118.541 118.541 128.255 -9.714 RESID 427 (F): HA 4.682 4.682 4.613 0.069 RESID 427 (F): C 175.190 175.190 174.406 0.784 RESID 427 (F): CA 57.193 57.193 57.816 -0.624 RESID 427 (F): CB 39.421 39.421 42.031 -2.610 RESID 427 (F): H 8.070 8.070 9.072 -1.002 RESID 428 (D): N 119.471 119.471 127.613 -8.142 RESID 428 (D): HA 4.300 4.300 4.038 0.262 RESID 428 (D): C 175.894 175.894 176.397 -0.503 RESID 428 (D): CA 55.753 55.753 54.364 1.389 RESID 428 (D): CB 39.298 39.298 39.671 -0.373 RESID 428 (D): H 9.523 9.523 8.757 0.766 RESID 429 (G): N 104.321 104.321 103.923 0.398 RESID 429 (G): C 173.634 173.634 173.979 -0.345 RESID 429 (G): CA 45.734 45.734 44.822 0.912 RESID 429 (G): H 8.528 8.528 8.248 0.280 RESID 430 (E): N 118.392 118.392 118.628 -0.236 RESID 430 (E): HA 4.457 4.457 4.632 -0.175 RESID 430 (E): C 174.108 174.108 174.734 -0.626 RESID 430 (E): CA 54.264 54.264 54.495 -0.231 RESID 430 (E): CB 34.191 34.191 32.930 1.261 RESID 430 (E): H 7.376 7.376 7.737 -0.361 RESID 431 (T): N 116.177 116.177 115.611 0.566 RESID 431 (T): HA 4.285 4.285 4.702 -0.417 RESID 431 (T): C 173.086 173.086 174.035 -0.949 RESID 431 (T): CA 62.344 62.344 62.073 0.271 RESID 431 (T): CB 69.472 69.472 69.423 0.049 RESID 431 (T): H 8.245 8.245 8.456 -0.211 RESID 432 (H): N 126.549 126.549 128.308 -1.759 RESID 432 (H): HA 4.483 4.483 4.835 -0.352 RESID 432 (H): C 173.522 173.522 173.533 -0.011 RESID 432 (H): CA 54.649 54.649 54.654 -0.005 RESID 432 (H): CB 32.778 32.778 32.537 0.241 RESID 432 (H): H 8.786 8.786 8.936 -0.150 RESID 433 (S): N 115.502 115.502 119.970 -4.468 RESID 433 (S): HA 5.766 5.766 5.842 -0.076 RESID 433 (S): C 173.435 173.435 173.288 0.147 RESID 433 (S): CA 57.375 57.375 56.345 1.030 RESID 433 (S): CB 66.281 66.281 65.850 0.431 RESID 433 (S): H 8.630 8.630 8.160 0.470 RESID 434 (I): N 121.303 121.303 117.169 4.134 RESID 434 (I): HA 4.510 4.510 4.785 -0.275 RESID 434 (I): C 173.238 173.238 174.077 -0.839 RESID 434 (I): CA 59.345 59.345 59.245 0.100 RESID 434 (I): CB 43.489 43.489 40.923 2.566 RESID 434 (I): H 9.067 9.067 8.506 0.561 RESID 435 (Q): N 119.719 119.719 118.281 1.438 RESID 435 (Q): HA 4.764 4.764 5.151 -0.387 RESID 435 (Q): C 176.584 176.584 175.543 1.041 RESID 435 (Q): CA 54.171 54.171 54.502 -0.331 RESID 435 (Q): CB 30.372 30.372 31.610 -1.238 RESID 435 (Q): H 8.135 8.135 8.319 -0.184 RESID 436 (L): N 121.731 121.731 122.795 -1.064 RESID 436 (L): HA 4.161 4.161 4.907 -0.746 RESID 436 (L): CA 52.717 52.717 51.460 1.257 RESID 436 (L): CB 40.260 40.260 43.846 -3.586 RESID 436 (L): H 8.756 8.756 8.902 -0.146 RESID 437 (P): HA 4.472 4.472 4.708 -0.236 RESID 437 (P): CA 61.389 61.389 61.062 0.327 RESID 437 (P): CB 30.180 30.180 31.425 -1.245 RESID 438 (P): HA 4.117 4.117 4.677 -0.560 RESID 438 (P): C 176.051 176.051 176.248 -0.197 RESID 438 (P): CA 62.915 62.915 62.334 0.581 RESID 438 (P): CB 30.753 30.753 32.391 -1.637 RESID 439 (V): N 121.526 121.526 118.482 3.044 RESID 439 (V): HA 3.931 3.931 4.288 -0.357 RESID 439 (V): CA 61.197 61.197 59.772 1.425 RESID 439 (V): CB 34.106 34.106 34.278 -0.172 RESID 439 (V): H 7.940 7.940 7.638 0.302 RESID 440 (N): HA 4.788 4.788 4.686 0.102 RESID 440 (N): C 174.227 174.227 173.721 0.506 RESID 440 (N): CA 52.810 52.810 52.739 0.072 RESID 440 (N): CB 40.085 40.085 40.090 -0.005 RESID 441 (S): N 111.640 111.640 115.386 -3.746 RESID 441 (S): HA 4.811 4.811 4.755 0.056 RESID 441 (S): C 173.989 173.989 174.556 -0.567 RESID 441 (S): CA 56.309 56.309 57.367 -1.058 RESID 441 (S): CB 66.096 66.096 65.258 0.838 RESID 441 (S): H 7.356 7.356 7.810 -0.454 RESID 442 (A): N 126.621 126.621 127.470 -0.849 RESID 442 (A): HA 3.750 3.750 4.184 -0.434 RESID 442 (A): C 178.819 178.819 179.362 -0.543 RESID 442 (A): CA 55.781 55.781 55.290 0.491 RESID 442 (A): CB 17.984 17.984 18.418 -0.434 RESID 442 (A): H 9.007 9.007 8.755 0.253 RESID 443 (S): N 112.044 112.044 113.690 -1.646 RESID 443 (S): HA 4.024 4.024 4.316 -0.292 RESID 443 (S): C 177.346 177.346 176.180 1.166 RESID 443 (S): CA 61.536 61.536 61.063 0.473 RESID 443 (S): CB 61.888 61.888 62.687 -0.799 RESID 443 (S): H 8.535 8.535 8.494 0.041 RESID 444 (F): N 121.807 121.807 122.175 -0.368 RESID 444 (F): HA 4.197 4.197 4.448 -0.251 RESID 444 (F): C 177.999 177.999 176.361 1.638 RESID 444 (F): CA 61.065 61.065 59.600 1.465 RESID 444 (F): CB 39.127 39.127 39.266 -0.139 RESID 444 (F): H 7.765 7.765 7.804 -0.039 RESID 445 (A): N 121.823 121.823 124.102 -2.279 RESID 445 (A): HA 3.808 3.808 4.055 -0.247 RESID 445 (A): C 178.449 178.449 179.120 -0.671 RESID 445 (A): CA 55.452 55.452 55.316 0.136 RESID 445 (A): CB 18.226 18.226 18.351 -0.124 RESID 445 (A): H 7.819 7.819 7.640 0.179 RESID 446 (L): N 116.706 116.706 117.177 -0.471 RESID 446 (L): HA 3.948 3.948 4.086 -0.138 RESID 446 (L): C 179.665 179.665 179.233 0.432 RESID 446 (L): CA 57.702 57.702 57.017 0.685 RESID 446 (L): CB 40.517 40.517 41.600 -1.083 RESID 446 (L): H 8.349 8.349 7.492 0.857 RESID 447 (R): N 121.262 121.262 119.405 1.857 RESID 447 (R): HA 4.037 4.037 3.946 0.091 RESID 447 (R): C 178.344 178.344 178.398 -0.054 RESID 447 (R): CA 59.089 59.089 58.796 0.293 RESID 447 (R): CB 30.070 30.070 29.492 0.578 RESID 447 (R): H 7.861 7.861 7.730 0.131 RESID 448 (F): N 121.152 121.152 119.829 1.323 RESID 448 (F): HA 3.832 3.832 4.266 -0.434 RESID 448 (F): C 179.049 179.049 177.266 1.783 RESID 448 (F): CA 62.009 62.009 61.311 0.698 RESID 448 (F): CB 38.523 38.523 39.411 -0.888 RESID 448 (F): H 8.288 8.288 7.692 0.596 RESID 449 (L): N 119.715 119.715 114.193 5.522 RESID 449 (L): HA 3.995 3.995 4.702 -0.707 RESID 449 (L): C 178.491 178.491 178.494 -0.003 RESID 449 (L): CA 57.757 57.757 56.291 1.466 RESID 449 (L): CB 41.865 41.865 40.784 1.081 RESID 449 (L): H 8.304 8.304 7.629 0.675 RESID 450 (E): N 122.098 122.098 122.662 -0.564 RESID 450 (E): HA 3.943 3.943 3.906 0.037 RESID 450 (E): C 179.460 179.460 178.722 0.738 RESID 450 (E): CA 59.762 59.762 60.402 -0.640 RESID 450 (E): CB 29.477 29.477 29.315 0.162 RESID 450 (E): H 8.488 8.488 7.876 0.612 RESID 451 (N): N 118.672 118.672 116.734 1.938 RESID 451 (N): HA 4.322 4.322 4.490 -0.168 RESID 451 (N): C 177.302 177.302 177.235 0.067 RESID 451 (N): CA 56.468 56.468 56.237 0.231 RESID 451 (N): CB 38.152 38.152 38.419 -0.267 RESID 451 (N): H 7.901 7.901 7.812 0.089 RESID 452 (F): N 123.458 123.458 121.217 2.241 RESID 452 (F): HA 4.230 4.230 4.445 -0.215 RESID 452 (F): C 177.395 177.395 177.623 -0.228 RESID 452 (F): CA 60.047 60.047 60.849 -0.802 RESID 452 (F): CB 39.763 39.763 39.000 0.763 RESID 452 (F): H 8.269 8.269 7.872 0.397 RESID 453 (C): N 115.813 115.813 116.968 -1.155 RESID 453 (C): HA 3.728 3.728 3.822 -0.094 RESID 453 (C): C 176.686 176.686 176.650 0.036 RESID 453 (C): CA 63.924 63.924 63.461 0.463 RESID 453 (C): CB 26.763 26.763 26.714 0.049 RESID 453 (C): H 8.772 8.772 8.626 0.146 RESID 454 (H): N 118.967 118.967 119.773 -0.806 RESID 454 (H): HA 4.371 4.371 4.288 0.083 RESID 454 (H): C 179.794 179.794 176.954 2.840 RESID 454 (H): CA 59.346 59.346 59.748 -0.402 RESID 454 (H): CB 28.410 28.410 30.108 -1.698 RESID 454 (H): H 8.104 8.104 7.994 0.110 RESID 455 (S): N 119.235 119.235 114.702 4.533 RESID 455 (S): C 173.964 173.964 176.078 -2.114 RESID 455 (S): CB 62.099 62.099 63.020 -0.921 RESID 455 (S): H 8.061 8.061 8.027 0.034 RESID 456 (L): N 117.677 117.677 119.382 -1.705 RESID 456 (L): HA 3.668 3.668 4.062 -0.394 RESID 456 (L): C 175.180 175.180 176.242 -1.062 RESID 456 (L): CA 54.884 54.884 55.101 -0.217 RESID 456 (L): CB 42.982 42.982 41.535 1.447 RESID 456 (L): H 7.059 7.059 7.268 -0.209 RESID 457 (Q): N 113.249 113.249 111.733 1.516 RESID 457 (Q): HA 3.794 3.794 3.918 -0.124 RESID 457 (Q): C 174.008 174.008 174.781 -0.773 RESID 457 (Q): CA 56.859 56.859 56.654 0.205 RESID 457 (Q): CB 26.526 26.526 26.257 0.269 RESID 457 (Q): H 7.571 7.571 7.521 0.050 RESID 458 (C): N 114.503 114.503 117.960 -3.457 RESID 458 (C): HA 4.775 4.775 4.515 0.260 RESID 458 (C): C 174.218 174.218 173.625 0.593 RESID 458 (C): CA 54.632 54.632 57.462 -2.830 RESID 458 (C): CB 28.596 28.596 29.540 -0.944 RESID 458 (C): H 8.131 8.131 7.469 0.662 RESID 459 (D): N 118.622 118.622 124.215 -5.593 RESID 459 (D): HA 4.212 4.212 4.740 -0.528 RESID 459 (D): C 175.727 175.727 175.002 0.725 RESID 459 (D): CA 56.014 56.014 53.788 2.226 RESID 459 (D): CB 41.918 41.918 43.807 -1.889 RESID 459 (D): H 8.280 8.280 8.163 0.117 RESID 460 (N): N 116.738 116.738 115.848 0.890 RESID 460 (N): HA 4.657 4.657 4.238 0.419 RESID 460 (N): C 173.921 173.921 175.166 -1.245 RESID 460 (N): CA 53.453 53.453 54.124 -0.671 RESID 460 (N): CB 38.186 38.186 37.166 1.020 RESID 460 (N): H 8.851 8.851 8.812 0.039 RESID 461 (L): N 118.177 118.177 120.130 -1.953 RESID 461 (L): HA 4.172 4.172 4.598 -0.426 RESID 461 (L): C 174.707 174.707 176.082 -1.375 RESID 461 (L): CA 57.495 57.495 56.986 0.509 RESID 461 (L): CB 44.484 44.484 42.594 1.890 RESID 461 (L): H 7.823 7.823 8.005 -0.182 RESID 462 (L): N 112.916 112.916 110.963 1.953 RESID 462 (L): HA 5.754 5.754 5.515 0.239 RESID 462 (L): C 177.350 177.350 175.737 1.613 RESID 462 (L): CA 52.335 52.335 53.530 -1.195 RESID 462 (L): CB 44.914 44.914 45.216 -0.302 RESID 462 (L): H 7.537 7.537 7.517 0.020 RESID 463 (S): N 113.745 113.745 114.927 -1.182 RESID 463 (S): HA 4.683 4.683 4.774 -0.091 RESID 463 (S): C 173.358 173.358 174.181 -0.823 RESID 463 (S): CA 56.643 56.643 58.273 -1.630 RESID 463 (S): CB 65.490 65.490 66.687 -1.197 RESID 463 (S): H 8.533 8.533 8.588 -0.055 RESID 464 (S): N 120.184 120.184 117.518 2.666 RESID 464 (S): HA 4.915 4.915 4.330 0.585 RESID 464 (S): C 173.149 173.149 174.444 -1.295 RESID 464 (S): CA 59.481 59.481 59.434 0.047 RESID 464 (S): CB 63.716 63.716 63.425 0.291 RESID 464 (S): H 8.763 8.763 8.888 -0.125 RESID 465 (Q): N 121.923 121.923 120.472 1.451 RESID 465 (Q): HA 4.516 4.516 4.525 -0.009 RESID 465 (Q): CA 52.438 52.438 53.658 -1.220 RESID 465 (Q): CB 29.992 29.992 28.154 1.838 RESID 465 (Q): H 8.197 8.197 7.872 0.325 RESID 466 (P): HA 3.153 3.153 4.056 -0.903 RESID 466 (P): C 176.898 176.898 176.421 0.477 RESID 466 (P): CA 62.110 62.110 62.583 -0.473 RESID 466 (P): CB 31.890 31.890 32.185 -0.295 RESID 467 (F): N 120.533 120.533 121.562 -1.029 RESID 467 (F): HA 4.175 4.175 4.688 -0.513 RESID 467 (F): C 175.453 175.453 176.858 -1.405 RESID 467 (F): CA 58.881 58.881 58.575 0.306 RESID 467 (F): CB 39.737 39.737 38.815 0.922 RESID 467 (F): H 8.466 8.466 8.219 0.247 N HA C CA CB H RESID 353 (M): 0.311 -0.842 ----- -0.646 -0.569 -0.508 RESID 354 (M): ----- -0.245 1.805 1.591 -2.127 ----- RESID 355 (S): 4.574 -0.087 -0.383 0.645 -0.157 -0.162 RESID 356 (T): 2.154 -0.331 -0.421 -0.608 0.659 -0.252 RESID 357 (V): -1.239 -0.183 -2.402 0.616 -0.075 -0.055 RESID 358 (C): 5.279 -0.204 -1.323 0.402 0.893 -0.867 RESID 359 (V): 1.105 0.100 -0.784 -0.368 1.919 -0.340 RESID 360 (Y): 4.546 -0.151 -0.713 2.106 0.776 1.059 RESID 361 (V): -5.480 0.382 -0.715 -1.838 3.045 0.059 RESID 362 (N): -0.564 -0.885 -0.810 0.149 -1.672 0.817 RESID 363 (K): -2.155 -0.303 -0.675 -0.929 -0.164 0.268 RESID 364 (H): -1.488 0.190 -1.204 -2.059 -0.673 -0.177 RESID 365 (G): -0.504 ----- 8.471 -0.988 ----- -0.747 RESID 366 (N): 1.271 0.082 1.991 0.280 -1.508 0.469 RESID 367 (F): 4.727 -0.103 0.137 -2.180 -1.499 -0.124 RESID 368 (G): -0.493 ----- ----- 0.257 ----- 0.112 RESID 369 (P): ----- -0.354 1.197 0.710 1.020 ----- RESID 370 (H): -2.504 0.306 1.864 -1.917 2.210 1.470 RESID 371 (L): 0.687 0.065 -0.959 0.174 0.043 -1.087 RESID 372 (D): -1.407 -0.191 ----- -1.155 -1.301 0.435 RESID 373 (P): ----- -0.217 -0.173 0.031 0.942 ----- RESID 374 (K): -4.181 -0.184 0.115 -0.103 0.038 -0.004 RESID 375 (R): -2.921 -0.054 0.718 -0.822 0.572 -1.057 RESID 376 (I): 3.978 -0.299 1.435 -0.356 -2.386 0.063 RESID 377 (Q): -1.670 -0.583 -2.119 0.490 -0.540 -0.020 RESID 378 (Q): -4.199 -0.009 -0.647 -1.434 0.387 -0.649 RESID 379 (L): 2.612 -0.492 ----- 1.549 0.334 -0.098 RESID 380 (P): ----- 0.094 -2.257 -1.346 -0.067 ----- RESID 381 (D): -2.943 -0.400 0.751 1.488 0.269 -0.578 RESID 382 (H): -2.176 0.303 -1.455 -0.389 0.104 -0.183 RESID 383 (F): -3.018 -0.299 -0.033 -0.164 0.749 0.921 RESID 384 (G): -1.087 ----- ----- -0.623 ----- 0.172 RESID 385 (P): ----- -0.164 0.057 -1.460 2.732 ----- RESID 386 (G): 0.007 ----- ----- 0.939 ----- -0.009 RESID 387 (P): ----- -0.055 1.166 0.347 -0.108 ----- RESID 388 (V): -3.050 -0.155 -1.996 -0.018 -0.698 0.046 RESID 389 (N): -1.166 -0.289 -1.637 0.420 -0.806 0.080 RESID 390 (V): -0.009 -0.148 -0.207 -0.397 0.921 -0.890 RESID 391 (V): 0.173 -0.330 -0.884 1.240 0.496 -0.056 RESID 392 (L): 0.164 -0.525 -0.503 0.637 0.798 0.868 RESID 393 (R): -1.859 -0.436 -0.858 0.887 -0.800 -0.126 RESID 394 (R): -3.598 -0.048 1.351 2.093 2.158 -0.027 RESID 395 (I): 0.774 -1.227 -0.710 1.676 0.924 1.088 RESID 396 (V): 1.560 -0.558 -0.202 0.340 -0.082 0.727 RESID 397 (Q): -0.094 -0.332 -0.772 -0.278 1.505 0.347 RESID 398 (A): -3.321 0.052 0.895 0.599 -0.379 0.232 RESID 399 (C): -0.705 -0.389 -0.165 2.078 -0.008 0.183 RESID 400 (V): 0.564 -0.442 1.276 1.194 -0.157 -0.209 RESID 401 (D): 0.426 -0.158 0.476 0.100 -1.088 0.941 RESID 402 (C): -2.185 -0.307 -1.153 1.640 0.862 -0.027 RESID 403 (A): 0.483 -0.394 1.726 2.070 0.935 0.105 RESID 404 (L): 0.365 -0.288 ----- 3.043 0.455 0.192 RESID 405 (E): ----- 0.497 -1.448 -1.973 1.023 ----- RESID 406 (T): 6.200 -0.613 -1.359 1.626 0.394 -0.213 RESID 407 (K): -3.130 -1.859 -0.552 0.229 1.238 -0.036 RESID 408 (T): -1.356 -0.911 -1.825 -0.561 -0.775 -0.538 RESID 409 (V): -3.198 -0.241 -0.752 0.821 0.527 -1.080 RESID 410 (F): -2.075 -0.718 0.321 1.401 0.874 -0.467 RESID 411 (G): -4.877 ----- -0.864 -0.518 ----- -0.678 RESID 412 (Y): -1.594 -0.126 1.217 0.927 -1.159 -0.410 RESID 413 (L): 7.029 -0.516 1.002 0.492 -3.019 0.130 RESID 414 (K): 5.278 -0.275 ----- 0.420 -0.208 0.311 RESID 415 (P): ----- -0.353 0.023 1.115 0.047 ----- RESID 416 (D): 1.931 -0.221 -0.373 -0.352 -1.323 -0.124 RESID 417 (N): -0.748 0.056 -0.178 -0.486 0.485 0.241 RESID 418 (R): -0.325 0.119 -1.188 -0.586 1.756 -0.011 RESID 419 (G): 3.336 ----- 0.467 1.095 ----- 0.532 RESID 420 (G): 0.530 ----- -1.196 -1.248 ----- -0.339 RESID 421 (E): -3.877 -0.518 0.366 -0.829 0.693 0.337 RESID 422 (V): -0.259 -0.386 1.143 1.663 -1.085 -0.154 RESID 423 (I): 2.009 -0.229 -0.422 -0.802 -1.156 0.924 RESID 424 (T): -1.522 0.266 0.265 -0.345 1.568 0.397 RESID 425 (A): -2.969 -0.379 0.103 -0.216 0.890 0.127 RESID 426 (S): 0.585 0.397 0.274 -2.598 0.408 0.105 RESID 427 (F): -9.714 0.069 0.784 -0.624 -2.610 -1.002 RESID 428 (D): -8.142 0.262 -0.503 1.389 -0.373 0.766 RESID 429 (G): 0.398 ----- -0.345 0.912 ----- 0.280 RESID 430 (E): -0.236 -0.175 -0.626 -0.231 1.261 -0.361 RESID 431 (T): 0.566 -0.417 -0.949 0.271 0.049 -0.211 RESID 432 (H): -1.759 -0.352 -0.011 -0.005 0.241 -0.150 RESID 433 (S): -4.468 -0.076 0.147 1.030 0.431 0.470 RESID 434 (I): 4.134 -0.275 -0.839 0.100 2.566 0.561 RESID 435 (Q): 1.438 -0.387 1.041 -0.331 -1.238 -0.184 RESID 436 (L): -1.064 -0.746 ----- 1.257 -3.586 -0.146 RESID 437 (P): ----- -0.236 ----- 0.327 -1.245 ----- RESID 438 (P): ----- -0.560 -0.197 0.581 -1.637 ----- RESID 439 (V): 3.044 -0.357 ----- 1.425 -0.172 0.302 RESID 440 (N): ----- 0.102 0.506 0.072 -0.005 ----- RESID 441 (S): -3.746 0.056 -0.567 -1.058 0.838 -0.454 RESID 442 (A): -0.849 -0.434 -0.543 0.491 -0.434 0.253 RESID 443 (S): -1.646 -0.292 1.166 0.473 -0.799 0.041 RESID 444 (F): -0.368 -0.251 1.638 1.465 -0.139 -0.039 RESID 445 (A): -2.279 -0.247 -0.671 0.136 -0.124 0.179 RESID 446 (L): -0.471 -0.138 0.432 0.685 -1.083 0.857 RESID 447 (R): 1.857 0.091 -0.054 0.293 0.578 0.131 RESID 448 (F): 1.323 -0.434 1.783 0.698 -0.888 0.596 RESID 449 (L): 5.522 -0.707 -0.003 1.466 1.081 0.675 RESID 450 (E): -0.564 0.037 0.738 -0.640 0.162 0.612 RESID 451 (N): 1.938 -0.168 0.067 0.231 -0.267 0.089 RESID 452 (F): 2.241 -0.215 -0.228 -0.802 0.763 0.397 RESID 453 (C): -1.155 -0.094 0.036 0.463 0.049 0.146 RESID 454 (H): -0.806 0.083 2.840 -0.402 -1.698 0.110 RESID 455 (S): 4.533 ----- -2.114 ----- -0.921 0.034 RESID 456 (L): -1.705 -0.394 -1.062 -0.217 1.447 -0.209 RESID 457 (Q): 1.516 -0.124 -0.773 0.205 0.269 0.050 RESID 458 (C): -3.457 0.260 0.593 -2.830 -0.944 0.662 RESID 459 (D): -5.593 -0.528 0.725 2.226 -1.889 0.117 RESID 460 (N): 0.890 0.419 -1.245 -0.671 1.020 0.039 RESID 461 (L): -1.953 -0.426 -1.375 0.509 1.890 -0.182 RESID 462 (L): 1.953 0.239 1.613 -1.195 -0.302 0.020 RESID 463 (S): -1.182 -0.091 -0.823 -1.630 -1.197 -0.055 RESID 464 (S): 2.666 0.585 -1.295 0.047 0.291 -0.125 RESID 465 (Q): 1.451 -0.009 ----- -1.220 1.838 0.325 RESID 466 (P): ----- -0.903 0.477 -0.473 -0.295 ----- RESID 467 (F): -1.029 -0.513 -1.405 0.306 0.922 0.247 DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 103 Average Difference: 0.330 +/- 2.910 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 123 Average Difference: 0.212 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.343 ppm Count: 104 Average Difference: 0.064 +/- 1.348 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 115 Average Difference: -0.126 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 108 Average Difference: -0.042 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 103 Average Difference: -0.061 +/- 0.487 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.606 -0.083 RESID 352 (H): C 175.278 175.278 174.390 0.888 RESID 352 (H): CA 56.560 56.560 55.798 0.762 RESID 352 (H): CB 30.832 30.832 30.612 0.220 RESID 353 (M): N 121.809 121.809 118.742 3.067 RESID 353 (M): HA 3.712 3.712 4.571 -0.859 RESID 353 (M): CA 55.533 55.533 54.673 0.860 RESID 353 (M): CB 32.769 32.769 33.280 -0.511 RESID 353 (M): H 8.237 8.237 7.776 0.461 RESID 354 (M): HA 4.566 4.566 4.773 -0.207 RESID 354 (M): C 176.111 176.111 176.161 -0.050 RESID 354 (M): CA 55.274 55.274 55.289 -0.015 RESID 354 (M): CB 32.729 32.729 32.809 -0.080 RESID 355 (S): N 118.671 118.671 114.188 4.483 RESID 355 (S): HA 4.464 4.464 4.464 -0.000 RESID 355 (S): C 173.575 173.575 173.919 -0.344 RESID 355 (S): CA 58.925 58.925 58.771 0.154 RESID 355 (S): CB 64.029 64.029 64.080 -0.051 RESID 355 (S): H 8.302 8.302 8.496 -0.194 RESID 356 (T): N 115.456 115.456 113.626 1.830 RESID 356 (T): HA 4.834 4.834 5.318 -0.484 RESID 356 (T): C 173.087 173.087 173.478 -0.391 RESID 356 (T): CA 60.303 60.303 60.605 -0.302 RESID 356 (T): CB 72.009 72.009 71.629 0.380 RESID 356 (T): H 8.011 8.011 8.234 -0.223 RESID 357 (V): N 117.923 117.923 118.376 -0.453 RESID 357 (V): HA 4.481 4.481 4.725 -0.244 RESID 357 (V): C 171.401 171.401 173.681 -2.280 RESID 357 (V): CA 60.284 60.284 59.764 0.520 RESID 357 (V): CB 35.849 35.849 35.945 -0.096 RESID 357 (V): H 8.562 8.562 8.676 -0.114 RESID 358 (C): N 125.284 125.284 119.676 5.608 RESID 358 (C): HA 4.976 4.976 5.090 -0.114 RESID 358 (C): C 172.572 172.572 174.322 -1.750 RESID 358 (C): CA 57.114 57.114 56.999 0.115 RESID 358 (C): CB 29.140 29.140 28.222 0.918 RESID 358 (C): H 7.865 7.865 8.762 -0.897 RESID 359 (V): N 125.792 125.792 125.322 0.470 RESID 359 (V): HA 4.355 4.355 4.413 -0.058 RESID 359 (V): C 173.812 173.812 174.720 -0.908 RESID 359 (V): CA 60.846 60.846 61.909 -1.063 RESID 359 (V): CB 35.405 35.405 33.466 1.939 RESID 359 (V): H 8.481 8.481 8.842 -0.361 RESID 360 (Y): N 127.355 127.355 123.715 3.640 RESID 360 (Y): HA 4.629 4.629 4.841 -0.212 RESID 360 (Y): C 174.724 174.724 175.624 -0.900 RESID 360 (Y): CA 58.565 58.565 56.889 1.676 RESID 360 (Y): CB 40.074 40.074 39.525 0.549 RESID 360 (Y): H 9.475 9.475 8.476 0.999 RESID 361 (V): N 120.276 120.276 125.763 -5.487 RESID 361 (V): HA 4.631 4.631 4.100 0.531 RESID 361 (V): C 175.388 175.388 175.875 -0.487 RESID 361 (V): CA 60.913 60.913 62.926 -2.013 RESID 361 (V): CB 34.079 34.079 30.259 3.820 RESID 361 (V): H 7.988 7.988 8.586 -0.598 RESID 362 (N): N 126.964 126.964 127.323 -0.359 RESID 362 (N): HA 4.017 4.017 4.916 -0.899 RESID 362 (N): C 175.159 175.159 175.872 -0.713 RESID 362 (N): CA 51.243 51.243 51.665 -0.422 RESID 362 (N): CB 36.264 36.264 38.682 -2.418 RESID 362 (N): H 9.161 9.161 8.396 0.765 RESID 363 (K): N 123.352 123.352 126.032 -2.680 RESID 363 (K): HA 3.870 3.870 4.223 -0.353 RESID 363 (K): C 176.047 176.047 176.787 -0.740 RESID 363 (K): CA 57.107 57.107 57.470 -0.363 RESID 363 (K): CB 31.373 31.373 31.692 -0.319 RESID 363 (K): H 8.314 8.314 8.280 0.034 RESID 364 (H): N 116.075 116.075 118.588 -2.513 RESID 364 (H): HA 4.689 4.689 4.463 0.226 RESID 364 (H): C 174.715 174.715 175.554 -0.839 RESID 364 (H): CA 55.012 55.012 56.698 -1.686 RESID 364 (H): CB 29.891 29.891 30.212 -0.321 RESID 364 (H): H 7.570 7.570 7.861 -0.291 RESID 365 (G): N 108.156 108.156 108.093 0.063 RESID 365 (G): C 182.453 182.453 173.424 9.029 RESID 365 (G): CA 44.529 44.529 44.214 0.315 RESID 365 (G): H 6.994 6.994 7.438 -0.444 RESID 366 (N): N 116.480 116.480 117.037 -0.557 RESID 366 (N): HA 4.346 4.346 4.231 0.115 RESID 366 (N): C 175.230 175.230 175.121 0.109 RESID 366 (N): CA 52.012 52.012 52.143 -0.131 RESID 366 (N): CB 38.691 38.691 39.486 -0.795 RESID 366 (N): H 7.784 7.784 7.660 0.124 RESID 367 (F): N 122.388 122.388 120.201 2.187 RESID 367 (F): HA 4.516 4.516 4.441 0.075 RESID 367 (F): C 175.900 175.900 176.148 -0.248 RESID 367 (F): CA 56.533 56.533 59.437 -2.904 RESID 367 (F): CB 38.597 38.597 39.689 -1.092 RESID 367 (F): H 8.008 8.008 8.037 -0.029 RESID 368 (G): N 104.827 104.827 105.075 -0.248 RESID 368 (G): CA 45.856 45.856 45.564 0.292 RESID 368 (G): H 7.876 7.876 7.771 0.105 RESID 369 (P): HA 4.287 4.287 4.584 -0.297 RESID 369 (P): C 177.708 177.708 176.481 1.227 RESID 369 (P): CA 63.706 63.706 63.287 0.419 RESID 369 (P): CB 32.371 32.371 31.375 0.996 RESID 370 (H): N 115.028 115.028 117.441 -2.413 RESID 370 (H): HA 4.824 4.824 4.565 0.259 RESID 370 (H): C 176.449 176.449 174.505 1.944 RESID 370 (H): CA 56.534 56.534 57.643 -1.109 RESID 370 (H): CB 32.481 32.481 29.947 2.534 RESID 370 (H): H 9.004 9.004 7.480 1.524 RESID 371 (L): N 118.831 118.831 118.472 0.359 RESID 371 (L): HA 4.600 4.600 4.664 -0.064 RESID 371 (L): C 174.200 174.200 175.336 -1.136 RESID 371 (L): CA 53.438 53.438 53.167 0.271 RESID 371 (L): CB 44.013 44.013 44.088 -0.075 RESID 371 (L): H 6.418 6.418 7.471 -1.053 RESID 372 (D): N 121.305 121.305 123.166 -1.861 RESID 372 (D): HA 4.542 4.542 4.733 -0.191 RESID 372 (D): CA 50.994 50.994 52.197 -1.203 RESID 372 (D): CB 42.051 42.051 43.232 -1.181 RESID 372 (D): H 8.647 8.647 8.412 0.235 RESID 373 (P): HA 3.676 3.676 4.153 -0.477 RESID 373 (P): C 178.307 178.307 178.442 -0.135 RESID 373 (P): CA 65.051 65.051 65.091 -0.040 RESID 373 (P): CB 32.584 32.584 31.576 1.008 RESID 374 (K): N 114.433 114.433 118.904 -4.471 RESID 374 (K): HA 3.876 3.876 4.083 -0.207 RESID 374 (K): C 179.536 179.536 179.397 0.139 RESID 374 (K): CA 58.895 58.895 59.054 -0.159 RESID 374 (K): CB 31.988 31.988 31.913 0.075 RESID 374 (K): H 7.822 7.822 7.667 0.155 RESID 375 (R): N 116.776 116.776 119.302 -2.526 RESID 375 (R): HA 4.071 4.071 4.030 0.041 RESID 375 (R): C 179.533 179.533 178.633 0.900 RESID 375 (R): CA 58.171 58.171 59.249 -1.078 RESID 375 (R): CB 30.703 30.703 29.902 0.801 RESID 375 (R): H 6.934 6.934 7.915 -0.981 RESID 376 (I): N 122.312 122.312 117.609 4.703 RESID 376 (I): HA 3.608 3.608 3.978 -0.370 RESID 376 (I): C 178.165 178.165 176.761 1.404 RESID 376 (I): CA 62.301 62.301 63.424 -1.123 RESID 376 (I): CB 35.290 35.290 37.472 -2.182 RESID 376 (I): H 7.859 7.859 7.895 -0.036 RESID 377 (Q): N 113.627 113.627 115.397 -1.770 RESID 377 (Q): HA 3.675 3.675 4.270 -0.595 RESID 377 (Q): C 176.527 176.527 178.364 -1.837 RESID 377 (Q): CA 58.008 58.008 57.268 0.740 RESID 377 (Q): CB 28.114 28.114 28.927 -0.813 RESID 377 (Q): H 7.436 7.436 7.622 -0.186 RESID 378 (Q): N 113.878 113.878 118.131 -4.253 RESID 378 (Q): HA 4.151 4.151 4.248 -0.097 RESID 378 (Q): C 176.485 176.485 177.169 -0.684 RESID 378 (Q): CA 55.275 55.275 56.276 -1.001 RESID 378 (Q): CB 29.305 29.305 28.869 0.436 RESID 378 (Q): H 6.911 6.911 7.349 -0.438 RESID 379 (L): N 120.809 120.809 119.419 1.390 RESID 379 (L): HA 4.209 4.209 4.542 -0.333 RESID 379 (L): CA 54.029 54.029 52.938 1.091 RESID 379 (L): CB 40.701 40.701 40.246 0.455 RESID 379 (L): H 7.368 7.368 7.763 -0.395 RESID 380 (P): HA 4.202 4.202 4.230 -0.028 RESID 380 (P): C 173.563 173.563 176.424 -2.861 RESID 380 (P): CA 62.226 62.226 63.273 -1.047 RESID 380 (P): CB 31.809 31.809 32.166 -0.357 RESID 381 (D): N 114.823 114.823 118.839 -4.016 RESID 381 (D): HA 4.226 4.226 4.514 -0.288 RESID 381 (D): C 176.275 176.275 175.197 1.078 RESID 381 (D): CA 56.506 56.506 54.693 1.813 RESID 381 (D): CB 41.676 41.676 41.410 0.266 RESID 381 (D): H 7.938 7.938 8.174 -0.236 RESID 382 (H): N 109.071 109.071 110.914 -1.843 RESID 382 (H): HA 5.004 5.004 4.644 0.360 RESID 382 (H): C 171.825 171.825 173.140 -1.315 RESID 382 (H): CA 54.485 54.485 54.967 -0.482 RESID 382 (H): CB 31.499 31.499 30.566 0.933 RESID 382 (H): H 6.907 6.907 6.990 -0.083 RESID 383 (F): N 118.808 118.808 122.005 -3.197 RESID 383 (F): HA 4.416 4.416 4.676 -0.260 RESID 383 (F): C 174.826 174.826 174.378 0.448 RESID 383 (F): CA 56.869 56.869 57.014 -0.145 RESID 383 (F): CB 42.487 42.487 39.962 2.525 RESID 383 (F): H 9.270 9.270 8.355 0.915 RESID 384 (G): N 109.983 109.983 111.011 -1.028 RESID 384 (G): CA 43.554 43.554 44.519 -0.965 RESID 384 (G): H 8.620 8.620 8.052 0.568 RESID 385 (P): HA 4.793 4.793 5.235 -0.442 RESID 385 (P): C 176.664 176.664 176.114 0.550 RESID 385 (P): CA 60.975 60.975 62.175 -1.200 RESID 385 (P): CB 34.365 34.365 32.784 1.581 RESID 386 (G): N 111.540 111.540 109.798 1.742 RESID 386 (G): CA 45.305 45.305 44.987 0.318 RESID 386 (G): H 8.149 8.149 8.295 -0.146 RESID 387 (P): HA 4.560 4.560 4.822 -0.262 RESID 387 (P): C 178.960 178.960 177.326 1.634 RESID 387 (P): CA 62.677 62.677 61.830 0.847 RESID 387 (P): CB 32.718 32.718 32.532 0.186 RESID 388 (V): N 120.620 120.620 123.310 -2.690 RESID 388 (V): HA 3.408 3.408 3.672 -0.264 RESID 388 (V): C 174.968 174.968 177.003 -2.035 RESID 388 (V): CA 66.130 66.130 65.711 0.419 RESID 388 (V): CB 31.487 31.487 32.140 -0.653 RESID 388 (V): H 8.199 8.199 8.299 -0.100 RESID 389 (N): N 115.337 115.337 116.941 -1.604 RESID 389 (N): HA 3.999 3.999 4.332 -0.333 RESID 389 (N): C 175.824 175.824 177.664 -1.840 RESID 389 (N): CA 57.233 57.233 56.674 0.559 RESID 389 (N): CB 37.039 37.039 37.831 -0.791 RESID 389 (N): H 8.482 8.482 8.558 -0.076 RESID 390 (V): N 120.067 120.067 120.401 -0.334 RESID 390 (V): HA 3.369 3.369 3.765 -0.396 RESID 390 (V): C 177.214 177.214 177.502 -0.288 RESID 390 (V): CA 65.722 65.722 65.569 0.153 RESID 390 (V): CB 32.628 32.628 31.309 1.319 RESID 390 (V): H 6.572 6.572 7.290 -0.718 RESID 391 (V): N 119.134 119.134 119.390 -0.256 RESID 391 (V): HA 3.194 3.194 3.593 -0.399 RESID 391 (V): C 177.129 177.129 178.429 -1.300 RESID 391 (V): CA 67.411 67.411 66.429 0.982 RESID 391 (V): CB 31.914 31.914 30.722 1.192 RESID 391 (V): H 7.999 7.999 8.402 -0.403 RESID 392 (L): N 117.128 117.128 116.670 0.458 RESID 392 (L): HA 3.678 3.678 4.125 -0.447 RESID 392 (L): C 177.318 177.318 177.847 -0.529 RESID 392 (L): CA 58.536 58.536 58.139 0.397 RESID 392 (L): CB 41.671 41.671 40.904 0.767 RESID 392 (L): H 8.138 8.138 7.289 0.849 RESID 393 (R): N 116.738 116.738 119.627 -2.889 RESID 393 (R): HA 3.407 3.407 3.986 -0.579 RESID 393 (R): C 177.184 177.184 178.384 -1.200 RESID 393 (R): CA 59.816 59.816 58.877 0.939 RESID 393 (R): CB 28.695 28.695 29.520 -0.825 RESID 393 (R): H 7.198 7.198 7.530 -0.332 RESID 394 (R): N 115.560 115.560 118.794 -3.234 RESID 394 (R): HA 3.728 3.728 3.863 -0.135 RESID 394 (R): C 179.665 179.665 178.045 1.620 RESID 394 (R): CA 59.877 59.877 57.462 2.415 RESID 394 (R): CB 30.526 30.526 28.661 1.865 RESID 394 (R): H 8.108 8.108 7.690 0.418 RESID 395 (I): N 119.091 119.091 119.745 -0.654 RESID 395 (I): HA 2.757 2.757 3.881 -1.124 RESID 395 (I): C 177.187 177.187 178.014 -0.827 RESID 395 (I): CA 64.340 64.340 63.320 1.020 RESID 395 (I): CB 38.192 38.192 37.030 1.162 RESID 395 (I): H 8.059 8.059 7.110 0.949 RESID 396 (V): N 121.155 121.155 118.848 2.307 RESID 396 (V): HA 3.194 3.194 3.601 -0.407 RESID 396 (V): C 177.735 177.735 178.021 -0.286 RESID 396 (V): CA 67.929 67.929 66.981 0.949 RESID 396 (V): CB 31.160 31.160 31.186 -0.026 RESID 396 (V): H 8.226 8.226 7.914 0.312 RESID 397 (Q): N 118.553 118.553 118.569 -0.016 RESID 397 (Q): HA 3.723 3.723 4.097 -0.374 RESID 397 (Q): C 177.242 177.242 178.197 -0.955 RESID 397 (Q): CA 58.448 58.448 58.653 -0.205 RESID 397 (Q): CB 29.590 29.590 28.106 1.484 RESID 397 (Q): H 8.748 8.748 8.075 0.673 RESID 398 (A): N 119.896 119.896 123.174 -3.278 RESID 398 (A): HA 4.215 4.215 4.154 0.061 RESID 398 (A): C 180.149 180.149 179.523 0.626 RESID 398 (A): CA 55.379 55.379 54.968 0.411 RESID 398 (A): CB 18.061 18.061 18.404 -0.342 RESID 398 (A): H 7.853 7.853 7.648 0.205 RESID 399 (C): N 116.259 116.259 117.136 -0.877 RESID 399 (C): HA 3.772 3.772 4.205 -0.433 RESID 399 (C): C 176.862 176.862 177.184 -0.322 RESID 399 (C): CA 65.964 65.964 63.736 2.228 RESID 399 (C): CB 27.177 27.177 27.256 -0.079 RESID 399 (C): H 8.032 8.032 7.835 0.197 RESID 400 (V): N 118.686 118.686 120.604 -1.918 RESID 400 (V): HA 3.362 3.362 3.703 -0.341 RESID 400 (V): C 178.997 178.997 177.460 1.537 RESID 400 (V): CA 67.531 67.531 67.115 0.416 RESID 400 (V): CB 31.630 31.630 31.662 -0.032 RESID 400 (V): H 8.009 8.009 8.359 -0.350 RESID 401 (D): N 120.816 120.816 120.142 0.674 RESID 401 (D): HA 4.417 4.417 4.455 -0.038 RESID 401 (D): C 177.829 177.829 177.962 -0.133 RESID 401 (D): CA 57.033 57.033 57.222 -0.189 RESID 401 (D): CB 40.100 40.100 41.029 -0.929 RESID 401 (D): H 8.879 8.879 7.927 0.952 RESID 402 (C): N 116.191 116.191 118.341 -2.150 RESID 402 (C): HA 4.212 4.212 4.411 -0.199 RESID 402 (C): C 172.782 172.782 174.861 -2.079 RESID 402 (C): CA 60.279 60.279 59.651 0.628 RESID 402 (C): CB 28.407 28.407 27.211 1.196 RESID 402 (C): H 7.713 7.713 7.827 -0.114 RESID 403 (A): N 123.018 123.018 123.474 -0.456 RESID 403 (A): HA 4.282 4.282 4.569 -0.287 RESID 403 (A): C 178.085 178.085 176.811 1.274 RESID 403 (A): CA 53.100 53.100 51.760 1.340 RESID 403 (A): CB 20.886 20.886 19.268 1.618 RESID 403 (A): H 7.418 7.418 7.501 -0.083 RESID 404 (L): N 122.923 122.923 127.584 -4.661 RESID 404 (L): HA 4.082 4.082 4.209 -0.127 RESID 404 (L): CA 57.824 57.824 55.591 2.233 RESID 404 (L): CB 42.154 42.154 41.357 0.797 RESID 404 (L): H 8.120 8.120 8.066 0.054 RESID 405 (E): HA 4.563 4.563 4.051 0.512 RESID 405 (E): C 175.383 175.383 176.727 -1.344 RESID 405 (E): CA 54.539 54.539 56.607 -2.068 RESID 405 (E): CB 30.486 30.486 29.593 0.892 RESID 406 (T): N 123.081 123.081 116.118 6.963 RESID 406 (T): HA 3.413 3.413 4.050 -0.637 RESID 406 (T): C 174.765 174.765 176.254 -1.489 RESID 406 (T): CA 67.890 67.890 66.206 1.684 RESID 406 (T): CB 69.280 69.280 68.905 0.375 RESID 406 (T): H 8.453 8.453 8.662 -0.209 RESID 407 (K): N 117.773 117.773 119.546 -1.773 RESID 407 (K): HA 2.393 2.393 4.179 -1.786 RESID 407 (K): C 178.064 178.064 178.284 -0.220 RESID 407 (K): CA 59.647 59.647 59.514 0.133 RESID 407 (K): CB 32.572 32.572 31.465 1.107 RESID 407 (K): H 8.608 8.608 8.726 -0.118 RESID 408 (T): N 115.442 115.442 115.778 -0.336 RESID 408 (T): HA 3.428 3.428 4.160 -0.732 RESID 408 (T): C 175.430 175.430 176.211 -0.781 RESID 408 (T): CA 65.482 65.482 65.881 -0.399 RESID 408 (T): CB 68.195 68.195 68.872 -0.677 RESID 408 (T): H 7.126 7.126 7.617 -0.491 RESID 409 (V): N 119.264 119.264 121.843 -2.579 RESID 409 (V): HA 3.366 3.366 4.122 -0.756 RESID 409 (V): C 177.013 177.013 178.047 -1.034 RESID 409 (V): CA 66.921 66.921 65.995 0.926 RESID 409 (V): CB 32.150 32.150 31.829 0.321 RESID 409 (V): H 6.636 6.636 7.464 -0.828 RESID 410 (F): N 118.326 118.326 121.516 -3.190 RESID 410 (F): HA 3.837 3.837 4.401 -0.564 RESID 410 (F): C 177.325 177.325 177.071 0.254 RESID 410 (F): CA 61.442 61.442 60.064 1.378 RESID 410 (F): CB 40.078 40.078 38.869 1.209 RESID 410 (F): H 8.350 8.350 8.634 -0.284 RESID 411 (G): N 102.220 102.220 106.849 -4.629 RESID 411 (G): C 174.461 174.461 175.142 -0.681 RESID 411 (G): CA 45.957 45.957 46.628 -0.671 RESID 411 (G): H 7.338 7.338 7.685 -0.347 RESID 412 (Y): N 117.518 117.518 118.301 -0.783 RESID 412 (Y): HA 4.362 4.362 4.364 -0.002 RESID 412 (Y): C 176.330 176.330 175.317 1.013 RESID 412 (Y): CA 59.354 59.354 59.219 0.134 RESID 412 (Y): CB 37.731 37.731 38.994 -1.263 RESID 412 (Y): H 7.304 7.304 7.317 -0.013 RESID 413 (L): N 121.224 121.224 117.191 4.033 RESID 413 (L): HA 4.244 4.244 4.746 -0.502 RESID 413 (L): C 175.509 175.509 175.664 -0.155 RESID 413 (L): CA 53.918 53.918 53.400 0.518 RESID 413 (L): CB 41.568 41.568 42.368 -0.800 RESID 413 (L): H 7.332 7.332 7.307 0.025 RESID 414 (K): N 124.753 124.753 121.749 3.004 RESID 414 (K): HA 4.492 4.492 4.435 0.057 RESID 414 (K): CA 53.283 53.283 52.820 0.463 RESID 414 (K): CB 32.657 32.657 32.411 0.246 RESID 414 (K): H 8.571 8.571 8.188 0.383 RESID 415 (P): HA 4.293 4.293 4.672 -0.379 RESID 415 (P): C 175.988 175.988 175.490 0.498 RESID 415 (P): CA 63.828 63.828 62.544 1.284 RESID 415 (P): CB 32.447 32.447 32.226 0.221 RESID 416 (D): N 122.538 122.538 125.628 -3.090 RESID 416 (D): HA 4.593 4.593 4.820 -0.227 RESID 416 (D): C 175.522 175.522 175.435 0.087 RESID 416 (D): CA 53.044 53.044 53.548 -0.505 RESID 416 (D): CB 43.178 43.178 43.381 -0.203 RESID 416 (D): H 8.134 8.134 8.559 -0.425 RESID 417 (N): N 120.148 120.148 122.996 -2.848 RESID 417 (N): HA 4.706 4.706 4.868 -0.162 RESID 417 (N): C 175.776 175.776 175.145 0.631 RESID 417 (N): CA 53.105 53.105 53.914 -0.809 RESID 417 (N): CB 38.952 38.952 37.681 1.271 RESID 417 (N): H 8.985 8.985 8.888 0.097 RESID 418 (R): N 118.912 118.912 120.015 -1.103 RESID 418 (R): HA 4.297 4.297 4.485 -0.188 RESID 418 (R): C 176.089 176.089 176.434 -0.345 RESID 418 (R): CA 56.233 56.233 53.813 2.420 RESID 418 (R): CB 31.657 31.657 29.959 1.698 RESID 418 (R): H 7.893 7.893 7.749 0.144 RESID 419 (G): N 108.419 108.419 106.938 1.481 RESID 419 (G): C 174.846 174.846 174.738 0.108 RESID 419 (G): CA 45.932 45.932 45.636 0.296 RESID 419 (G): H 8.309 8.309 8.236 0.073 RESID 420 (G): N 108.971 108.971 107.804 1.167 RESID 420 (G): C 172.732 172.732 173.863 -1.131 RESID 420 (G): CA 43.680 43.680 44.293 -0.613 RESID 420 (G): H 8.015 8.015 7.678 0.337 RESID 421 (E): N 116.748 116.748 120.167 -3.419 RESID 421 (E): HA 3.829 3.829 4.372 -0.543 RESID 421 (E): C 175.535 175.535 175.475 0.060 RESID 421 (E): CA 55.873 55.873 56.702 -0.829 RESID 421 (E): CB 31.224 31.224 30.763 0.461 RESID 421 (E): H 8.377 8.377 8.171 0.206 RESID 422 (V): N 119.246 119.246 120.047 -0.801 RESID 422 (V): HA 4.478 4.478 4.748 -0.270 RESID 422 (V): C 175.544 175.544 175.120 0.424 RESID 422 (V): CA 62.417 62.417 61.599 0.818 RESID 422 (V): CB 33.760 33.760 34.499 -0.739 RESID 422 (V): H 8.257 8.257 8.382 -0.125 RESID 423 (I): N 127.788 127.788 127.708 0.080 RESID 423 (I): HA 4.316 4.316 4.447 -0.131 RESID 423 (I): C 175.218 175.218 175.265 -0.047 RESID 423 (I): CA 57.203 57.203 58.480 -1.277 RESID 423 (I): CB 37.669 37.669 40.346 -2.677 RESID 423 (I): H 8.924 8.924 8.122 0.802 RESID 424 (T): N 117.789 117.789 117.356 0.433 RESID 424 (T): HA 5.574 5.574 4.859 0.715 RESID 424 (T): C 173.765 173.765 173.112 0.653 RESID 424 (T): CA 59.692 59.692 60.212 -0.520 RESID 424 (T): CB 72.495 72.495 70.375 2.120 RESID 424 (T): H 8.920 8.920 8.539 0.381 RESID 425 (A): N 122.011 122.011 126.648 -4.637 RESID 425 (A): HA 4.399 4.399 4.843 -0.444 RESID 425 (A): C 175.323 175.323 176.095 -0.772 RESID 425 (A): CA 51.602 51.602 51.537 0.065 RESID 425 (A): CB 23.187 23.187 21.567 1.620 RESID 425 (A): H 8.481 8.481 8.290 0.191 RESID 426 (S): N 117.354 117.354 122.646 -5.292 RESID 426 (S): HA 5.205 5.205 4.947 0.258 RESID 426 (S): C 173.809 173.809 173.539 0.270 RESID 426 (S): CA 56.733 56.733 58.523 -1.790 RESID 426 (S): CB 63.905 63.905 63.013 0.892 RESID 426 (S): H 8.928 8.928 8.716 0.212 RESID 427 (F): N 118.541 118.541 127.298 -8.757 RESID 427 (F): HA 4.682 4.682 4.667 0.015 RESID 427 (F): C 175.190 175.190 174.910 0.280 RESID 427 (F): CA 57.193 57.193 57.532 -0.339 RESID 427 (F): CB 39.421 39.421 42.427 -3.006 RESID 427 (F): H 8.070 8.070 8.708 -0.638 RESID 428 (D): N 119.471 119.471 125.776 -6.305 RESID 428 (D): HA 4.300 4.300 3.981 0.319 RESID 428 (D): C 175.894 175.894 176.289 -0.395 RESID 428 (D): CA 55.753 55.753 54.594 1.159 RESID 428 (D): CB 39.298 39.298 40.193 -0.895 RESID 428 (D): H 9.523 9.523 8.471 1.052 RESID 429 (G): N 104.321 104.321 103.210 1.111 RESID 429 (G): C 173.634 173.634 174.260 -0.626 RESID 429 (G): CA 45.734 45.734 45.015 0.719 RESID 429 (G): H 8.528 8.528 8.074 0.454 RESID 430 (E): N 118.392 118.392 120.632 -2.240 RESID 430 (E): HA 4.457 4.457 4.423 0.034 RESID 430 (E): C 174.108 174.108 175.122 -1.014 RESID 430 (E): CA 54.264 54.264 54.844 -0.580 RESID 430 (E): CB 34.191 34.191 30.987 3.204 RESID 430 (E): H 7.376 7.376 7.606 -0.230 RESID 431 (T): N 116.177 116.177 116.497 -0.320 RESID 431 (T): HA 4.285 4.285 4.286 -0.001 RESID 431 (T): C 173.086 173.086 174.009 -0.923 RESID 431 (T): CA 62.344 62.344 62.164 0.180 RESID 431 (T): CB 69.472 69.472 68.960 0.512 RESID 431 (T): H 8.245 8.245 8.344 -0.099 RESID 432 (H): N 126.549 126.549 128.559 -2.010 RESID 432 (H): HA 4.483 4.483 4.860 -0.377 RESID 432 (H): C 173.522 173.522 174.240 -0.718 RESID 432 (H): CA 54.649 54.649 54.192 0.457 RESID 432 (H): CB 32.778 32.778 32.298 0.480 RESID 432 (H): H 8.786 8.786 8.449 0.337 RESID 433 (S): N 115.502 115.502 120.435 -4.933 RESID 433 (S): HA 5.766 5.766 5.697 0.069 RESID 433 (S): C 173.435 173.435 173.635 -0.200 RESID 433 (S): CA 57.375 57.375 56.880 0.494 RESID 433 (S): CB 66.281 66.281 65.085 1.196 RESID 433 (S): H 8.630 8.630 8.639 -0.009 RESID 434 (I): N 121.303 121.303 116.921 4.382 RESID 434 (I): HA 4.510 4.510 4.741 -0.231 RESID 434 (I): C 173.238 173.238 174.037 -0.799 RESID 434 (I): CA 59.345 59.345 58.805 0.540 RESID 434 (I): CB 43.489 43.489 40.977 2.513 RESID 434 (I): H 9.067 9.067 8.653 0.414 RESID 435 (Q): N 119.719 119.719 119.322 0.397 RESID 435 (Q): HA 4.764 4.764 5.266 -0.502 RESID 435 (Q): C 176.584 176.584 175.534 1.050 RESID 435 (Q): CA 54.171 54.171 54.477 -0.306 RESID 435 (Q): CB 30.372 30.372 32.337 -1.965 RESID 435 (Q): H 8.135 8.135 8.301 -0.166 RESID 436 (L): N 121.731 121.731 122.401 -0.670 RESID 436 (L): HA 4.161 4.161 4.836 -0.675 RESID 436 (L): CA 52.717 52.717 51.722 0.995 RESID 436 (L): CB 40.260 40.260 43.382 -3.122 RESID 436 (L): H 8.756 8.756 8.614 0.142 RESID 437 (P): HA 4.472 4.472 4.642 -0.170 RESID 437 (P): CA 61.389 61.389 60.983 0.406 RESID 437 (P): CB 30.180 30.180 31.080 -0.900 RESID 438 (P): HA 4.117 4.117 4.564 -0.448 RESID 438 (P): C 176.051 176.051 175.627 0.424 RESID 438 (P): CA 62.915 62.915 62.144 0.771 RESID 438 (P): CB 30.753 30.753 32.257 -1.504 RESID 439 (V): N 121.526 121.526 118.419 3.107 RESID 439 (V): HA 3.931 3.931 4.227 -0.296 RESID 439 (V): CA 61.197 61.197 59.755 1.442 RESID 439 (V): CB 34.106 34.106 35.048 -0.942 RESID 439 (V): H 7.940 7.940 7.828 0.112 RESID 440 (N): HA 4.788 4.788 4.814 -0.026 RESID 440 (N): C 174.227 174.227 174.106 0.121 RESID 440 (N): CA 52.810 52.810 52.917 -0.107 RESID 440 (N): CB 40.085 40.085 39.814 0.271 RESID 441 (S): N 111.640 111.640 115.404 -3.764 RESID 441 (S): HA 4.811 4.811 4.728 0.083 RESID 441 (S): C 173.989 173.989 174.545 -0.556 RESID 441 (S): CA 56.309 56.309 55.882 0.427 RESID 441 (S): CB 66.096 66.096 64.583 1.513 RESID 441 (S): H 7.356 7.356 7.596 -0.240 RESID 442 (A): N 126.621 126.621 128.561 -1.940 RESID 442 (A): HA 3.750 3.750 4.315 -0.565 RESID 442 (A): C 178.819 178.819 179.151 -0.332 RESID 442 (A): CA 55.781 55.781 54.767 1.014 RESID 442 (A): CB 17.984 17.984 18.812 -0.828 RESID 442 (A): H 9.007 9.007 8.937 0.070 RESID 443 (S): N 112.044 112.044 113.575 -1.531 RESID 443 (S): HA 4.024 4.024 4.256 -0.232 RESID 443 (S): C 177.346 177.346 175.595 1.751 RESID 443 (S): CA 61.536 61.536 60.806 0.730 RESID 443 (S): CB 61.888 61.888 63.334 -1.446 RESID 443 (S): H 8.535 8.535 8.466 0.069 RESID 444 (F): N 121.807 121.807 122.257 -0.450 RESID 444 (F): HA 4.197 4.197 4.454 -0.257 RESID 444 (F): C 177.999 177.999 176.138 1.861 RESID 444 (F): CA 61.065 61.065 59.867 1.198 RESID 444 (F): CB 39.127 39.127 39.539 -0.412 RESID 444 (F): H 7.765 7.765 7.648 0.117 RESID 445 (A): N 121.823 121.823 123.907 -2.084 RESID 445 (A): HA 3.808 3.808 4.024 -0.216 RESID 445 (A): C 178.449 178.449 179.091 -0.642 RESID 445 (A): CA 55.452 55.452 55.368 0.084 RESID 445 (A): CB 18.226 18.226 18.460 -0.234 RESID 445 (A): H 7.819 7.819 7.659 0.160 RESID 446 (L): N 116.706 116.706 116.515 0.191 RESID 446 (L): HA 3.948 3.948 4.102 -0.154 RESID 446 (L): C 179.665 179.665 178.720 0.945 RESID 446 (L): CA 57.702 57.702 57.691 0.011 RESID 446 (L): CB 40.517 40.517 41.050 -0.533 RESID 446 (L): H 8.349 8.349 7.474 0.875 RESID 447 (R): N 121.262 121.262 119.263 1.999 RESID 447 (R): HA 4.037 4.037 4.062 -0.025 RESID 447 (R): C 178.344 178.344 178.238 0.106 RESID 447 (R): CA 59.089 59.089 58.900 0.189 RESID 447 (R): CB 30.070 30.070 29.760 0.310 RESID 447 (R): H 7.861 7.861 7.468 0.393 RESID 448 (F): N 121.152 121.152 120.625 0.527 RESID 448 (F): HA 3.832 3.832 4.153 -0.321 RESID 448 (F): C 179.049 179.049 177.597 1.452 RESID 448 (F): CA 62.009 62.009 61.886 0.123 RESID 448 (F): CB 38.523 38.523 39.285 -0.762 RESID 448 (F): H 8.288 8.288 7.791 0.497 RESID 449 (L): N 119.715 119.715 116.047 3.668 RESID 449 (L): HA 3.995 3.995 4.383 -0.388 RESID 449 (L): C 178.491 178.491 178.673 -0.182 RESID 449 (L): CA 57.757 57.757 57.569 0.188 RESID 449 (L): CB 41.865 41.865 40.488 1.377 RESID 449 (L): H 8.304 8.304 7.700 0.604 RESID 450 (E): N 122.098 122.098 120.424 1.674 RESID 450 (E): HA 3.943 3.943 4.005 -0.062 RESID 450 (E): C 179.460 179.460 179.073 0.387 RESID 450 (E): CA 59.762 59.762 59.258 0.504 RESID 450 (E): CB 29.477 29.477 29.450 0.027 RESID 450 (E): H 8.488 8.488 7.778 0.710 RESID 451 (N): N 118.672 118.672 118.799 -0.127 RESID 451 (N): HA 4.322 4.322 4.411 -0.089 RESID 451 (N): C 177.302 177.302 177.101 0.201 RESID 451 (N): CA 56.468 56.468 56.292 0.176 RESID 451 (N): CB 38.152 38.152 38.400 -0.248 RESID 451 (N): H 7.901 7.901 8.302 -0.401 RESID 452 (F): N 123.458 123.458 120.189 3.269 RESID 452 (F): HA 4.230 4.230 4.444 -0.214 RESID 452 (F): C 177.395 177.395 176.795 0.600 RESID 452 (F): CA 60.047 60.047 60.512 -0.465 RESID 452 (F): CB 39.763 39.763 39.384 0.379 RESID 452 (F): H 8.269 8.269 7.577 0.693 RESID 453 (C): N 115.813 115.813 117.868 -2.055 RESID 453 (C): HA 3.728 3.728 3.977 -0.249 RESID 453 (C): C 176.686 176.686 176.429 0.257 RESID 453 (C): CA 63.924 63.924 61.490 2.434 RESID 453 (C): CB 26.763 26.763 26.342 0.421 RESID 453 (C): H 8.772 8.772 8.151 0.621 RESID 454 (H): N 118.967 118.967 120.284 -1.317 RESID 454 (H): HA 4.371 4.371 4.208 0.163 RESID 454 (H): C 179.794 179.794 176.705 3.089 RESID 454 (H): CA 59.346 59.346 60.085 -0.739 RESID 454 (H): CB 28.410 28.410 29.988 -1.578 RESID 454 (H): H 8.104 8.104 7.960 0.144 RESID 455 (S): N 119.235 119.235 113.035 6.200 RESID 455 (S): C 173.964 173.964 174.945 -0.981 RESID 455 (S): CB 62.099 62.099 62.090 0.009 RESID 455 (S): H 8.061 8.061 7.516 0.545 RESID 456 (L): N 117.677 117.677 117.121 0.556 RESID 456 (L): HA 3.668 3.668 4.253 -0.585 RESID 456 (L): C 175.180 175.180 176.017 -0.837 RESID 456 (L): CA 54.884 54.884 54.374 0.510 RESID 456 (L): CB 42.982 42.982 41.673 1.309 RESID 456 (L): H 7.059 7.059 7.584 -0.525 RESID 457 (Q): N 113.249 113.249 112.386 0.863 RESID 457 (Q): HA 3.794 3.794 3.806 -0.012 RESID 457 (Q): C 174.008 174.008 174.797 -0.789 RESID 457 (Q): CA 56.859 56.859 56.721 0.138 RESID 457 (Q): CB 26.526 26.526 26.475 0.051 RESID 457 (Q): H 7.571 7.571 7.361 0.210 RESID 458 (C): N 114.503 114.503 117.815 -3.312 RESID 458 (C): HA 4.775 4.775 4.500 0.275 RESID 458 (C): C 174.218 174.218 174.034 0.184 RESID 458 (C): CA 54.632 54.632 57.995 -3.363 RESID 458 (C): CB 28.596 28.596 29.231 -0.635 RESID 458 (C): H 8.131 8.131 7.485 0.646 RESID 459 (D): N 118.622 118.622 124.093 -5.471 RESID 459 (D): HA 4.212 4.212 4.668 -0.456 RESID 459 (D): C 175.727 175.727 175.306 0.421 RESID 459 (D): CA 56.014 56.014 53.469 2.545 RESID 459 (D): CB 41.918 41.918 43.287 -1.369 RESID 459 (D): H 8.280 8.280 8.156 0.124 RESID 460 (N): N 116.738 116.738 117.579 -0.841 RESID 460 (N): HA 4.657 4.657 4.319 0.338 RESID 460 (N): C 173.921 173.921 175.399 -1.478 RESID 460 (N): CA 53.453 53.453 54.594 -1.141 RESID 460 (N): CB 38.186 38.186 37.719 0.467 RESID 460 (N): H 8.851 8.851 8.919 -0.068 RESID 461 (L): N 118.177 118.177 118.753 -0.576 RESID 461 (L): HA 4.172 4.172 4.496 -0.324 RESID 461 (L): C 174.707 174.707 175.527 -0.820 RESID 461 (L): CA 57.495 57.495 56.517 0.978 RESID 461 (L): CB 44.484 44.484 42.587 1.897 RESID 461 (L): H 7.823 7.823 7.856 -0.033 RESID 462 (L): N 112.916 112.916 110.241 2.675 RESID 462 (L): HA 5.754 5.754 5.375 0.379 RESID 462 (L): C 177.350 177.350 174.829 2.521 RESID 462 (L): CA 52.335 52.335 53.340 -1.005 RESID 462 (L): CB 44.914 44.914 45.789 -0.875 RESID 462 (L): H 7.537 7.537 7.246 0.291 RESID 463 (S): N 113.745 113.745 113.668 0.077 RESID 463 (S): HA 4.683 4.683 4.912 -0.229 RESID 463 (S): C 173.358 173.358 174.394 -1.036 RESID 463 (S): CA 56.643 56.643 58.099 -1.456 RESID 463 (S): CB 65.490 65.490 65.295 0.195 RESID 463 (S): H 8.533 8.533 8.228 0.305 RESID 464 (S): N 120.184 120.184 118.946 1.238 RESID 464 (S): HA 4.915 4.915 4.706 0.209 RESID 464 (S): C 173.149 173.149 174.450 -1.301 RESID 464 (S): CA 59.481 59.481 59.328 0.153 RESID 464 (S): CB 63.716 63.716 63.726 -0.010 RESID 464 (S): H 8.763 8.763 8.909 -0.146 RESID 465 (Q): N 121.923 121.923 120.482 1.441 RESID 465 (Q): HA 4.516 4.516 4.426 0.090 RESID 465 (Q): CA 52.438 52.438 54.290 -1.852 RESID 465 (Q): CB 29.992 29.992 27.935 2.057 RESID 465 (Q): H 8.197 8.197 7.857 0.340 RESID 466 (P): HA 3.153 3.153 4.346 -1.193 RESID 466 (P): C 176.898 176.898 176.754 0.144 RESID 466 (P): CA 62.110 62.110 62.062 0.049 RESID 466 (P): CB 31.890 31.890 32.644 -0.754 RESID 467 (F): N 120.533 120.533 117.503 3.030 RESID 467 (F): HA 4.175 4.175 4.291 -0.116 RESID 467 (F): C 175.453 175.453 176.302 -0.849 RESID 467 (F): CA 58.881 58.881 58.979 -0.098 RESID 467 (F): CB 39.737 39.737 38.622 1.115 RESID 467 (F): H 8.466 8.466 8.697 -0.231 N HA C CA CB H RESID 353 (M): 3.067 -0.859 ----- 0.860 -0.511 0.461 RESID 354 (M): ----- -0.207 -0.050 -0.015 -0.080 ----- RESID 355 (S): 4.483 -0.000 -0.344 0.154 -0.051 -0.194 RESID 356 (T): 1.830 -0.484 -0.391 -0.302 0.380 -0.223 RESID 357 (V): -0.453 -0.244 -2.280 0.520 -0.096 -0.114 RESID 358 (C): 5.608 -0.114 -1.750 0.115 0.918 -0.897 RESID 359 (V): 0.470 -0.058 -0.908 -1.063 1.939 -0.361 RESID 360 (Y): 3.640 -0.212 -0.900 1.676 0.549 0.999 RESID 361 (V): -5.487 0.531 -0.487 -2.013 3.820 -0.598 RESID 362 (N): -0.359 -0.899 -0.713 -0.422 -2.418 0.765 RESID 363 (K): -2.680 -0.353 -0.740 -0.363 -0.319 0.034 RESID 364 (H): -2.513 0.226 -0.839 -1.686 -0.321 -0.291 RESID 365 (G): 0.063 ----- 9.029 0.315 ----- -0.444 RESID 366 (N): -0.557 0.115 0.109 -0.131 -0.795 0.124 RESID 367 (F): 2.187 0.075 -0.248 -2.904 -1.092 -0.029 RESID 368 (G): -0.248 ----- ----- 0.292 ----- 0.105 RESID 369 (P): ----- -0.297 1.227 0.419 0.996 ----- RESID 370 (H): -2.413 0.259 1.944 -1.109 2.534 1.524 RESID 371 (L): 0.359 -0.064 -1.136 0.271 -0.075 -1.053 RESID 372 (D): -1.861 -0.191 ----- -1.203 -1.181 0.235 RESID 373 (P): ----- -0.477 -0.135 -0.040 1.008 ----- RESID 374 (K): -4.471 -0.207 0.139 -0.159 0.075 0.155 RESID 375 (R): -2.526 0.041 0.900 -1.078 0.801 -0.981 RESID 376 (I): 4.703 -0.370 1.404 -1.123 -2.182 -0.036 RESID 377 (Q): -1.770 -0.595 -1.837 0.740 -0.813 -0.186 RESID 378 (Q): -4.253 -0.097 -0.684 -1.001 0.436 -0.438 RESID 379 (L): 1.390 -0.333 ----- 1.091 0.455 -0.395 RESID 380 (P): ----- -0.028 -2.861 -1.047 -0.357 ----- RESID 381 (D): -4.016 -0.288 1.078 1.813 0.266 -0.236 RESID 382 (H): -1.843 0.360 -1.315 -0.482 0.933 -0.083 RESID 383 (F): -3.197 -0.260 0.448 -0.145 2.525 0.915 RESID 384 (G): -1.028 ----- ----- -0.965 ----- 0.568 RESID 385 (P): ----- -0.442 0.550 -1.200 1.581 ----- RESID 386 (G): 1.742 ----- ----- 0.318 ----- -0.146 RESID 387 (P): ----- -0.262 1.634 0.847 0.186 ----- RESID 388 (V): -2.690 -0.264 -2.035 0.419 -0.653 -0.100 RESID 389 (N): -1.604 -0.333 -1.840 0.559 -0.791 -0.076 RESID 390 (V): -0.334 -0.396 -0.288 0.153 1.319 -0.718 RESID 391 (V): -0.256 -0.399 -1.300 0.982 1.192 -0.403 RESID 392 (L): 0.458 -0.447 -0.529 0.397 0.767 0.849 RESID 393 (R): -2.889 -0.579 -1.200 0.939 -0.825 -0.332 RESID 394 (R): -3.234 -0.135 1.620 2.415 1.865 0.418 RESID 395 (I): -0.654 -1.124 -0.827 1.020 1.162 0.949 RESID 396 (V): 2.307 -0.407 -0.286 0.949 -0.026 0.312 RESID 397 (Q): -0.016 -0.374 -0.955 -0.205 1.484 0.673 RESID 398 (A): -3.278 0.061 0.626 0.411 -0.342 0.205 RESID 399 (C): -0.877 -0.433 -0.322 2.228 -0.079 0.197 RESID 400 (V): -1.918 -0.341 1.537 0.416 -0.032 -0.350 RESID 401 (D): 0.674 -0.038 -0.133 -0.189 -0.929 0.952 RESID 402 (C): -2.150 -0.199 -2.079 0.628 1.196 -0.114 RESID 403 (A): -0.456 -0.287 1.274 1.340 1.618 -0.083 RESID 404 (L): -4.661 -0.127 ----- 2.233 0.797 0.054 RESID 405 (E): ----- 0.512 -1.344 -2.068 0.892 ----- RESID 406 (T): 6.963 -0.637 -1.489 1.684 0.375 -0.209 RESID 407 (K): -1.773 -1.786 -0.220 0.133 1.107 -0.118 RESID 408 (T): -0.336 -0.732 -0.781 -0.399 -0.677 -0.491 RESID 409 (V): -2.579 -0.756 -1.034 0.926 0.321 -0.828 RESID 410 (F): -3.190 -0.564 0.254 1.378 1.209 -0.284 RESID 411 (G): -4.629 ----- -0.681 -0.671 ----- -0.347 RESID 412 (Y): -0.783 -0.002 1.013 0.134 -1.263 -0.013 RESID 413 (L): 4.033 -0.502 -0.155 0.518 -0.800 0.025 RESID 414 (K): 3.004 0.057 ----- 0.463 0.246 0.383 RESID 415 (P): ----- -0.379 0.498 1.284 0.221 ----- RESID 416 (D): -3.090 -0.227 0.087 -0.505 -0.203 -0.425 RESID 417 (N): -2.848 -0.162 0.631 -0.809 1.271 0.097 RESID 418 (R): -1.103 -0.188 -0.345 2.420 1.698 0.144 RESID 419 (G): 1.481 ----- 0.108 0.296 ----- 0.073 RESID 420 (G): 1.167 ----- -1.131 -0.613 ----- 0.337 RESID 421 (E): -3.419 -0.543 0.060 -0.829 0.461 0.206 RESID 422 (V): -0.801 -0.270 0.424 0.818 -0.739 -0.125 RESID 423 (I): 0.080 -0.131 -0.047 -1.277 -2.677 0.802 RESID 424 (T): 0.433 0.715 0.653 -0.520 2.120 0.381 RESID 425 (A): -4.637 -0.444 -0.772 0.065 1.620 0.191 RESID 426 (S): -5.292 0.258 0.270 -1.790 0.892 0.212 RESID 427 (F): -8.757 0.015 0.280 -0.339 -3.006 -0.638 RESID 428 (D): -6.305 0.319 -0.395 1.159 -0.895 1.052 RESID 429 (G): 1.111 ----- -0.626 0.719 ----- 0.454 RESID 430 (E): -2.240 0.034 -1.014 -0.580 3.204 -0.230 RESID 431 (T): -0.320 -0.001 -0.923 0.180 0.512 -0.099 RESID 432 (H): -2.010 -0.377 -0.718 0.457 0.480 0.337 RESID 433 (S): -4.933 0.069 -0.200 0.494 1.196 -0.009 RESID 434 (I): 4.382 -0.231 -0.799 0.540 2.513 0.414 RESID 435 (Q): 0.397 -0.502 1.050 -0.306 -1.965 -0.166 RESID 436 (L): -0.670 -0.675 ----- 0.995 -3.122 0.142 RESID 437 (P): ----- -0.170 ----- 0.406 -0.900 ----- RESID 438 (P): ----- -0.448 0.424 0.771 -1.504 ----- RESID 439 (V): 3.107 -0.296 ----- 1.442 -0.942 0.112 RESID 440 (N): ----- -0.026 0.121 -0.107 0.271 ----- RESID 441 (S): -3.764 0.083 -0.556 0.427 1.513 -0.240 RESID 442 (A): -1.940 -0.565 -0.332 1.014 -0.828 0.070 RESID 443 (S): -1.531 -0.232 1.751 0.730 -1.446 0.069 RESID 444 (F): -0.450 -0.257 1.861 1.198 -0.412 0.117 RESID 445 (A): -2.084 -0.216 -0.642 0.084 -0.234 0.160 RESID 446 (L): 0.191 -0.154 0.945 0.011 -0.533 0.875 RESID 447 (R): 1.999 -0.025 0.106 0.189 0.310 0.393 RESID 448 (F): 0.527 -0.321 1.452 0.123 -0.762 0.497 RESID 449 (L): 3.668 -0.388 -0.182 0.188 1.377 0.604 RESID 450 (E): 1.674 -0.062 0.387 0.504 0.027 0.710 RESID 451 (N): -0.127 -0.089 0.201 0.176 -0.248 -0.401 RESID 452 (F): 3.269 -0.214 0.600 -0.465 0.379 0.693 RESID 453 (C): -2.055 -0.249 0.257 2.434 0.421 0.621 RESID 454 (H): -1.317 0.163 3.089 -0.739 -1.578 0.144 RESID 455 (S): 6.200 ----- -0.981 ----- 0.009 0.545 RESID 456 (L): 0.556 -0.585 -0.837 0.510 1.309 -0.525 RESID 457 (Q): 0.863 -0.012 -0.789 0.138 0.051 0.210 RESID 458 (C): -3.312 0.275 0.184 -3.363 -0.635 0.646 RESID 459 (D): -5.471 -0.456 0.421 2.545 -1.369 0.124 RESID 460 (N): -0.841 0.338 -1.478 -1.141 0.467 -0.068 RESID 461 (L): -0.576 -0.324 -0.820 0.978 1.897 -0.033 RESID 462 (L): 2.675 0.379 2.521 -1.005 -0.875 0.291 RESID 463 (S): 0.077 -0.229 -1.036 -1.456 0.195 0.305 RESID 464 (S): 1.238 0.209 -1.301 0.153 -0.010 -0.146 RESID 465 (Q): 1.441 0.090 ----- -1.852 2.057 0.340 RESID 466 (P): ----- -1.193 0.144 0.049 -0.754 ----- RESID 467 (F): 3.030 -0.116 -0.849 -0.098 1.115 -0.231 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 103 Average Difference: 0.595 +/- 2.847 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 123 Average Difference: 0.208 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.379 ppm Count: 104 Average Difference: 0.074 +/- 1.383 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 115 Average Difference: -0.124 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 108 Average Difference: -0.189 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 103 Average Difference: -0.085 +/- 0.469 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.652 -0.129 RESID 352 (H): C 175.278 175.278 175.198 0.080 RESID 352 (H): CA 56.560 56.560 56.759 -0.199 RESID 352 (H): CB 30.832 30.832 28.734 2.098 RESID 353 (M): N 121.809 121.809 120.127 1.682 RESID 353 (M): HA 3.712 3.712 4.579 -0.867 RESID 353 (M): CA 55.533 55.533 55.708 -0.175 RESID 353 (M): CB 32.769 32.769 33.342 -0.573 RESID 353 (M): H 8.237 8.237 8.303 -0.066 RESID 354 (M): HA 4.566 4.566 4.734 -0.168 RESID 354 (M): C 176.111 176.111 174.627 1.484 RESID 354 (M): CA 55.274 55.274 53.452 1.822 RESID 354 (M): CB 32.729 32.729 34.741 -2.012 RESID 355 (S): N 118.671 118.671 114.263 4.408 RESID 355 (S): HA 4.464 4.464 4.524 -0.060 RESID 355 (S): C 173.575 173.575 173.813 -0.238 RESID 355 (S): CA 58.925 58.925 58.314 0.611 RESID 355 (S): CB 64.029 64.029 64.116 -0.087 RESID 355 (S): H 8.302 8.302 8.637 -0.335 RESID 356 (T): N 115.456 115.456 114.687 0.769 RESID 356 (T): HA 4.834 4.834 5.175 -0.341 RESID 356 (T): C 173.087 173.087 173.307 -0.220 RESID 356 (T): CA 60.303 60.303 60.818 -0.515 RESID 356 (T): CB 72.009 72.009 71.567 0.442 RESID 356 (T): H 8.011 8.011 8.167 -0.156 RESID 357 (V): N 117.923 117.923 119.591 -1.668 RESID 357 (V): HA 4.481 4.481 4.587 -0.106 RESID 357 (V): C 171.401 171.401 173.657 -2.256 RESID 357 (V): CA 60.284 60.284 60.305 -0.021 RESID 357 (V): CB 35.849 35.849 35.602 0.247 RESID 357 (V): H 8.562 8.562 8.682 -0.120 RESID 358 (C): N 125.284 125.284 118.740 6.544 RESID 358 (C): HA 4.976 4.976 5.211 -0.235 RESID 358 (C): C 172.572 172.572 174.525 -1.953 RESID 358 (C): CA 57.114 57.114 57.196 -0.082 RESID 358 (C): CB 29.140 29.140 29.328 -0.188 RESID 358 (C): H 7.865 7.865 8.057 -0.192 RESID 359 (V): N 125.792 125.792 119.372 6.420 RESID 359 (V): HA 4.355 4.355 4.502 -0.147 RESID 359 (V): C 173.812 173.812 173.948 -0.136 RESID 359 (V): CA 60.846 60.846 59.854 0.992 RESID 359 (V): CB 35.405 35.405 33.433 1.972 RESID 359 (V): H 8.481 8.481 8.633 -0.152 RESID 360 (Y): N 127.355 127.355 122.716 4.639 RESID 360 (Y): HA 4.629 4.629 4.925 -0.296 RESID 360 (Y): C 174.724 174.724 175.900 -1.176 RESID 360 (Y): CA 58.565 58.565 56.440 2.126 RESID 360 (Y): CB 40.074 40.074 39.059 1.015 RESID 360 (Y): H 9.475 9.475 8.216 1.259 RESID 361 (V): N 120.276 120.276 126.454 -6.178 RESID 361 (V): HA 4.631 4.631 4.155 0.476 RESID 361 (V): C 175.388 175.388 175.920 -0.532 RESID 361 (V): CA 60.913 60.913 62.678 -1.765 RESID 361 (V): CB 34.079 34.079 30.527 3.552 RESID 361 (V): H 7.988 7.988 7.726 0.262 RESID 362 (N): N 126.964 126.964 127.079 -0.115 RESID 362 (N): HA 4.017 4.017 4.825 -0.808 RESID 362 (N): C 175.159 175.159 176.105 -0.946 RESID 362 (N): CA 51.243 51.243 51.870 -0.627 RESID 362 (N): CB 36.264 36.264 39.286 -3.022 RESID 362 (N): H 9.161 9.161 8.185 0.976 RESID 363 (K): N 123.352 123.352 125.533 -2.181 RESID 363 (K): HA 3.870 3.870 4.151 -0.281 RESID 363 (K): C 176.047 176.047 177.335 -1.288 RESID 363 (K): CA 57.107 57.107 58.047 -0.940 RESID 363 (K): CB 31.373 31.373 32.099 -0.726 RESID 363 (K): H 8.314 8.314 8.549 -0.235 RESID 364 (H): N 116.075 116.075 116.504 -0.429 RESID 364 (H): HA 4.689 4.689 4.610 0.079 RESID 364 (H): C 174.715 174.715 176.047 -1.332 RESID 364 (H): CA 55.012 55.012 56.413 -1.401 RESID 364 (H): CB 29.891 29.891 30.265 -0.374 RESID 364 (H): H 7.570 7.570 7.726 -0.156 RESID 365 (G): N 108.156 108.156 109.258 -1.102 RESID 365 (G): C 182.453 182.453 173.954 8.499 RESID 365 (G): CA 44.529 44.529 45.733 -1.204 RESID 365 (G): H 6.994 6.994 7.608 -0.614 RESID 366 (N): N 116.480 116.480 115.575 0.905 RESID 366 (N): HA 4.346 4.346 4.330 0.016 RESID 366 (N): C 175.230 175.230 173.560 1.670 RESID 366 (N): CA 52.012 52.012 51.479 0.533 RESID 366 (N): CB 38.691 38.691 40.429 -1.738 RESID 366 (N): H 7.784 7.784 7.649 0.135 RESID 367 (F): N 122.388 122.388 118.487 3.901 RESID 367 (F): HA 4.516 4.516 4.573 -0.057 RESID 367 (F): C 175.900 175.900 175.810 0.090 RESID 367 (F): CA 56.533 56.533 58.996 -2.463 RESID 367 (F): CB 38.597 38.597 39.903 -1.306 RESID 367 (F): H 8.008 8.008 8.052 -0.044 RESID 368 (G): N 104.827 104.827 104.624 0.203 RESID 368 (G): CA 45.856 45.856 45.800 0.056 RESID 368 (G): H 7.876 7.876 7.798 0.078 RESID 369 (P): HA 4.287 4.287 4.605 -0.318 RESID 369 (P): C 177.708 177.708 176.325 1.383 RESID 369 (P): CA 63.706 63.706 63.334 0.372 RESID 369 (P): CB 32.371 32.371 31.229 1.142 RESID 370 (H): N 115.028 115.028 118.758 -3.730 RESID 370 (H): HA 4.824 4.824 4.427 0.397 RESID 370 (H): C 176.449 176.449 174.531 1.918 RESID 370 (H): CA 56.534 56.534 57.024 -0.490 RESID 370 (H): CB 32.481 32.481 30.357 2.124 RESID 370 (H): H 9.004 9.004 7.520 1.484 RESID 371 (L): N 118.831 118.831 117.354 1.477 RESID 371 (L): HA 4.600 4.600 4.440 0.160 RESID 371 (L): C 174.200 174.200 175.281 -1.081 RESID 371 (L): CA 53.438 53.438 53.112 0.326 RESID 371 (L): CB 44.013 44.013 43.884 0.129 RESID 371 (L): H 6.418 6.418 7.558 -1.140 RESID 372 (D): N 121.305 121.305 122.706 -1.401 RESID 372 (D): HA 4.542 4.542 4.721 -0.179 RESID 372 (D): CA 50.994 50.994 52.442 -1.448 RESID 372 (D): CB 42.051 42.051 43.305 -1.254 RESID 372 (D): H 8.647 8.647 8.428 0.219 RESID 373 (P): HA 3.676 3.676 4.269 -0.593 RESID 373 (P): C 178.307 178.307 177.847 0.460 RESID 373 (P): CA 65.051 65.051 64.519 0.532 RESID 373 (P): CB 32.584 32.584 31.591 0.993 RESID 374 (K): N 114.433 114.433 119.080 -4.647 RESID 374 (K): HA 3.876 3.876 4.219 -0.343 RESID 374 (K): C 179.536 179.536 179.154 0.382 RESID 374 (K): CA 58.895 58.895 58.529 0.366 RESID 374 (K): CB 31.988 31.988 32.234 -0.246 RESID 374 (K): H 7.822 7.822 7.754 0.068 RESID 375 (R): N 116.776 116.776 120.002 -3.226 RESID 375 (R): HA 4.071 4.071 4.064 0.007 RESID 375 (R): C 179.533 179.533 178.474 1.059 RESID 375 (R): CA 58.171 58.171 59.347 -1.176 RESID 375 (R): CB 30.703 30.703 30.021 0.682 RESID 375 (R): H 6.934 6.934 8.118 -1.184 RESID 376 (I): N 122.312 122.312 117.732 4.580 RESID 376 (I): HA 3.608 3.608 3.999 -0.391 RESID 376 (I): C 178.165 178.165 177.161 1.004 RESID 376 (I): CA 62.301 62.301 63.442 -1.141 RESID 376 (I): CB 35.290 35.290 37.276 -1.986 RESID 376 (I): H 7.859 7.859 8.013 -0.154 RESID 377 (Q): N 113.627 113.627 116.176 -2.549 RESID 377 (Q): HA 3.675 3.675 4.292 -0.617 RESID 377 (Q): C 176.527 176.527 178.692 -2.165 RESID 377 (Q): CA 58.008 58.008 57.556 0.452 RESID 377 (Q): CB 28.114 28.114 28.812 -0.698 RESID 377 (Q): H 7.436 7.436 7.631 -0.195 RESID 378 (Q): N 113.878 113.878 118.633 -4.755 RESID 378 (Q): HA 4.151 4.151 4.226 -0.075 RESID 378 (Q): C 176.485 176.485 177.259 -0.774 RESID 378 (Q): CA 55.275 55.275 56.604 -1.329 RESID 378 (Q): CB 29.305 29.305 28.923 0.382 RESID 378 (Q): H 6.911 6.911 7.549 -0.638 RESID 379 (L): N 120.809 120.809 119.148 1.661 RESID 379 (L): HA 4.209 4.209 4.548 -0.339 RESID 379 (L): CA 54.029 54.029 53.127 0.902 RESID 379 (L): CB 40.701 40.701 40.437 0.264 RESID 379 (L): H 7.368 7.368 7.708 -0.340 RESID 380 (P): HA 4.202 4.202 4.268 -0.066 RESID 380 (P): C 173.563 173.563 176.215 -2.652 RESID 380 (P): CA 62.226 62.226 62.717 -0.491 RESID 380 (P): CB 31.809 31.809 32.639 -0.831 RESID 381 (D): N 114.823 114.823 116.449 -1.626 RESID 381 (D): HA 4.226 4.226 4.720 -0.494 RESID 381 (D): C 176.275 176.275 175.881 0.394 RESID 381 (D): CA 56.506 56.506 54.884 1.622 RESID 381 (D): CB 41.676 41.676 41.549 0.127 RESID 381 (D): H 7.938 7.938 8.521 -0.583 RESID 382 (H): N 109.071 109.071 111.401 -2.330 RESID 382 (H): HA 5.004 5.004 4.761 0.243 RESID 382 (H): C 171.825 171.825 173.397 -1.572 RESID 382 (H): CA 54.485 54.485 54.645 -0.161 RESID 382 (H): CB 31.499 31.499 32.201 -0.702 RESID 382 (H): H 6.907 6.907 7.200 -0.293 RESID 383 (F): N 118.808 118.808 122.200 -3.392 RESID 383 (F): HA 4.416 4.416 4.564 -0.148 RESID 383 (F): C 174.826 174.826 174.402 0.424 RESID 383 (F): CA 56.869 56.869 56.959 -0.090 RESID 383 (F): CB 42.487 42.487 40.742 1.745 RESID 383 (F): H 9.270 9.270 8.422 0.848 RESID 384 (G): N 109.983 109.983 110.430 -0.447 RESID 384 (G): CA 43.554 43.554 44.636 -1.082 RESID 384 (G): H 8.620 8.620 8.006 0.614 RESID 385 (P): HA 4.793 4.793 4.982 -0.189 RESID 385 (P): C 176.664 176.664 176.577 0.087 RESID 385 (P): CA 60.975 60.975 62.165 -1.190 RESID 385 (P): CB 34.365 34.365 32.010 2.355 RESID 386 (G): N 111.540 111.540 110.632 0.908 RESID 386 (G): CA 45.305 45.305 44.721 0.584 RESID 386 (G): H 8.149 8.149 8.465 -0.316 RESID 387 (P): HA 4.560 4.560 4.750 -0.190 RESID 387 (P): C 178.960 178.960 177.293 1.667 RESID 387 (P): CA 62.677 62.677 61.958 0.719 RESID 387 (P): CB 32.718 32.718 32.623 0.095 RESID 388 (V): N 120.620 120.620 123.043 -2.423 RESID 388 (V): HA 3.408 3.408 3.708 -0.300 RESID 388 (V): C 174.968 174.968 176.650 -1.682 RESID 388 (V): CA 66.130 66.130 65.983 0.147 RESID 388 (V): CB 31.487 31.487 32.013 -0.526 RESID 388 (V): H 8.199 8.199 8.336 -0.137 RESID 389 (N): N 115.337 115.337 116.944 -1.607 RESID 389 (N): HA 3.999 3.999 4.348 -0.349 RESID 389 (N): C 175.824 175.824 177.478 -1.654 RESID 389 (N): CA 57.233 57.233 55.909 1.324 RESID 389 (N): CB 37.039 37.039 36.978 0.061 RESID 389 (N): H 8.482 8.482 8.682 -0.200 RESID 390 (V): N 120.067 120.067 120.927 -0.860 RESID 390 (V): HA 3.369 3.369 3.724 -0.355 RESID 390 (V): C 177.214 177.214 177.791 -0.577 RESID 390 (V): CA 65.722 65.722 65.543 0.179 RESID 390 (V): CB 32.628 32.628 31.386 1.242 RESID 390 (V): H 6.572 6.572 7.410 -0.838 RESID 391 (V): N 119.134 119.134 119.330 -0.196 RESID 391 (V): HA 3.194 3.194 3.572 -0.378 RESID 391 (V): C 177.129 177.129 178.231 -1.102 RESID 391 (V): CA 67.411 67.411 66.885 0.526 RESID 391 (V): CB 31.914 31.914 31.131 0.783 RESID 391 (V): H 7.999 7.999 8.231 -0.232 RESID 392 (L): N 117.128 117.128 117.803 -0.675 RESID 392 (L): HA 3.678 3.678 4.105 -0.427 RESID 392 (L): C 177.318 177.318 177.996 -0.678 RESID 392 (L): CA 58.536 58.536 58.309 0.226 RESID 392 (L): CB 41.671 41.671 41.062 0.609 RESID 392 (L): H 8.138 8.138 7.351 0.787 RESID 393 (R): N 116.738 116.738 119.586 -2.848 RESID 393 (R): HA 3.407 3.407 3.891 -0.484 RESID 393 (R): C 177.184 177.184 178.215 -1.031 RESID 393 (R): CA 59.816 59.816 58.813 1.003 RESID 393 (R): CB 28.695 28.695 29.449 -0.754 RESID 393 (R): H 7.198 7.198 7.555 -0.357 RESID 394 (R): N 115.560 115.560 118.754 -3.194 RESID 394 (R): HA 3.728 3.728 3.788 -0.060 RESID 394 (R): C 179.665 179.665 178.110 1.555 RESID 394 (R): CA 59.877 59.877 57.688 2.189 RESID 394 (R): CB 30.526 30.526 28.600 1.926 RESID 394 (R): H 8.108 8.108 7.947 0.161 RESID 395 (I): N 119.091 119.091 119.342 -0.251 RESID 395 (I): HA 2.757 2.757 3.835 -1.078 RESID 395 (I): C 177.187 177.187 178.042 -0.855 RESID 395 (I): CA 64.340 64.340 63.115 1.225 RESID 395 (I): CB 38.192 38.192 36.920 1.272 RESID 395 (I): H 8.059 8.059 7.052 1.007 RESID 396 (V): N 121.155 121.155 119.824 1.331 RESID 396 (V): HA 3.194 3.194 3.530 -0.336 RESID 396 (V): C 177.735 177.735 178.188 -0.453 RESID 396 (V): CA 67.929 67.929 66.953 0.976 RESID 396 (V): CB 31.160 31.160 31.163 -0.003 RESID 396 (V): H 8.226 8.226 7.610 0.616 RESID 397 (Q): N 118.553 118.553 118.226 0.327 RESID 397 (Q): HA 3.723 3.723 3.994 -0.271 RESID 397 (Q): C 177.242 177.242 178.293 -1.051 RESID 397 (Q): CA 58.448 58.448 58.749 -0.301 RESID 397 (Q): CB 29.590 29.590 27.986 1.604 RESID 397 (Q): H 8.748 8.748 8.318 0.430 RESID 398 (A): N 119.896 119.896 122.810 -2.914 RESID 398 (A): HA 4.215 4.215 4.085 0.130 RESID 398 (A): C 180.149 180.149 179.546 0.603 RESID 398 (A): CA 55.379 55.379 54.916 0.463 RESID 398 (A): CB 18.061 18.061 18.469 -0.408 RESID 398 (A): H 7.853 7.853 7.580 0.273 RESID 399 (C): N 116.259 116.259 116.197 0.062 RESID 399 (C): HA 3.772 3.772 4.238 -0.466 RESID 399 (C): C 176.862 176.862 176.802 0.060 RESID 399 (C): CA 65.964 65.964 63.565 2.399 RESID 399 (C): CB 27.177 27.177 27.320 -0.143 RESID 399 (C): H 8.032 8.032 7.903 0.129 RESID 400 (V): N 118.686 118.686 119.131 -0.445 RESID 400 (V): HA 3.362 3.362 3.897 -0.535 RESID 400 (V): C 178.997 178.997 177.231 1.766 RESID 400 (V): CA 67.531 67.531 66.352 1.179 RESID 400 (V): CB 31.630 31.630 31.969 -0.339 RESID 400 (V): H 8.009 8.009 8.210 -0.201 RESID 401 (D): N 120.816 120.816 119.821 0.995 RESID 401 (D): HA 4.417 4.417 4.515 -0.098 RESID 401 (D): C 177.829 177.829 177.415 0.414 RESID 401 (D): CA 57.033 57.033 56.998 0.035 RESID 401 (D): CB 40.100 40.100 41.233 -1.133 RESID 401 (D): H 8.879 8.879 8.076 0.803 RESID 402 (C): N 116.191 116.191 117.610 -1.419 RESID 402 (C): HA 4.212 4.212 4.476 -0.264 RESID 402 (C): C 172.782 172.782 173.843 -1.061 RESID 402 (C): CA 60.279 60.279 59.019 1.260 RESID 402 (C): CB 28.407 28.407 27.780 0.627 RESID 402 (C): H 7.713 7.713 7.737 -0.024 RESID 403 (A): N 123.018 123.018 122.890 0.128 RESID 403 (A): HA 4.282 4.282 4.311 -0.029 RESID 403 (A): C 178.085 178.085 176.483 1.602 RESID 403 (A): CA 53.100 53.100 51.979 1.121 RESID 403 (A): CB 20.886 20.886 19.467 1.419 RESID 403 (A): H 7.418 7.418 7.183 0.235 RESID 404 (L): N 122.923 122.923 124.794 -1.871 RESID 404 (L): HA 4.082 4.082 4.429 -0.347 RESID 404 (L): CA 57.824 57.824 55.001 2.823 RESID 404 (L): CB 42.154 42.154 42.331 -0.177 RESID 404 (L): H 8.120 8.120 7.785 0.335 RESID 405 (E): HA 4.563 4.563 4.030 0.533 RESID 405 (E): C 175.383 175.383 176.441 -1.058 RESID 405 (E): CA 54.539 54.539 56.798 -2.259 RESID 405 (E): CB 30.486 30.486 29.018 1.468 RESID 406 (T): N 123.081 123.081 115.191 7.890 RESID 406 (T): HA 3.413 3.413 3.882 -0.469 RESID 406 (T): C 174.765 174.765 176.191 -1.426 RESID 406 (T): CA 67.890 67.890 66.257 1.633 RESID 406 (T): CB 69.280 69.280 68.886 0.394 RESID 406 (T): H 8.453 8.453 8.646 -0.193 RESID 407 (K): N 117.773 117.773 119.963 -2.190 RESID 407 (K): HA 2.393 2.393 4.369 -1.976 RESID 407 (K): C 178.064 178.064 178.069 -0.005 RESID 407 (K): CA 59.647 59.647 59.265 0.382 RESID 407 (K): CB 32.572 32.572 31.845 0.727 RESID 407 (K): H 8.608 8.608 8.641 -0.033 RESID 408 (T): N 115.442 115.442 114.463 0.979 RESID 408 (T): HA 3.428 3.428 4.341 -0.913 RESID 408 (T): C 175.430 175.430 176.178 -0.748 RESID 408 (T): CA 65.482 65.482 65.387 0.095 RESID 408 (T): CB 68.195 68.195 69.174 -0.979 RESID 408 (T): H 7.126 7.126 7.661 -0.535 RESID 409 (V): N 119.264 119.264 121.903 -2.639 RESID 409 (V): HA 3.366 3.366 4.062 -0.696 RESID 409 (V): C 177.013 177.013 177.782 -0.769 RESID 409 (V): CA 66.921 66.921 66.289 0.632 RESID 409 (V): CB 32.150 32.150 31.517 0.634 RESID 409 (V): H 6.636 6.636 7.763 -1.127 RESID 410 (F): N 118.326 118.326 121.192 -2.866 RESID 410 (F): HA 3.837 3.837 4.567 -0.730 RESID 410 (F): C 177.325 177.325 177.017 0.308 RESID 410 (F): CA 61.442 61.442 59.488 1.954 RESID 410 (F): CB 40.078 40.078 38.813 1.265 RESID 410 (F): H 8.350 8.350 8.521 -0.171 RESID 411 (G): N 102.220 102.220 107.146 -4.926 RESID 411 (G): C 174.461 174.461 175.009 -0.548 RESID 411 (G): CA 45.957 45.957 46.543 -0.586 RESID 411 (G): H 7.338 7.338 7.679 -0.341 RESID 412 (Y): N 117.518 117.518 118.330 -0.812 RESID 412 (Y): HA 4.362 4.362 4.535 -0.173 RESID 412 (Y): C 176.330 176.330 174.965 1.365 RESID 412 (Y): CA 59.354 59.354 58.383 0.971 RESID 412 (Y): CB 37.731 37.731 38.938 -1.207 RESID 412 (Y): H 7.304 7.304 7.407 -0.103 RESID 413 (L): N 121.224 121.224 121.748 -0.524 RESID 413 (L): HA 4.244 4.244 4.486 -0.242 RESID 413 (L): C 175.509 175.509 174.973 0.536 RESID 413 (L): CA 53.918 53.918 53.829 0.089 RESID 413 (L): CB 41.568 41.568 42.162 -0.594 RESID 413 (L): H 7.332 7.332 7.178 0.154 RESID 414 (K): N 124.753 124.753 124.275 0.478 RESID 414 (K): HA 4.492 4.492 4.519 -0.026 RESID 414 (K): CA 53.283 53.283 53.106 0.177 RESID 414 (K): CB 32.657 32.657 32.153 0.505 RESID 414 (K): H 8.571 8.571 8.223 0.348 RESID 415 (P): HA 4.293 4.293 4.719 -0.426 RESID 415 (P): C 175.988 175.988 176.133 -0.145 RESID 415 (P): CA 63.828 63.828 62.784 1.044 RESID 415 (P): CB 32.447 32.447 32.323 0.124 RESID 416 (D): N 122.538 122.538 118.891 3.647 RESID 416 (D): HA 4.593 4.593 4.689 -0.096 RESID 416 (D): C 175.522 175.522 175.158 0.364 RESID 416 (D): CA 53.044 53.044 53.252 -0.208 RESID 416 (D): CB 43.178 43.178 43.570 -0.392 RESID 416 (D): H 8.134 8.134 8.111 0.023 RESID 417 (N): N 120.148 120.148 121.781 -1.633 RESID 417 (N): HA 4.706 4.706 4.870 -0.164 RESID 417 (N): C 175.776 175.776 174.807 0.969 RESID 417 (N): CA 53.105 53.105 52.961 0.144 RESID 417 (N): CB 38.952 38.952 37.624 1.328 RESID 417 (N): H 8.985 8.985 8.598 0.387 RESID 418 (R): N 118.912 118.912 119.699 -0.787 RESID 418 (R): HA 4.297 4.297 4.520 -0.223 RESID 418 (R): C 176.089 176.089 177.048 -0.959 RESID 418 (R): CA 56.233 56.233 55.387 0.846 RESID 418 (R): CB 31.657 31.657 30.945 0.712 RESID 418 (R): H 7.893 7.893 8.013 -0.120 RESID 419 (G): N 108.419 108.419 107.496 0.923 RESID 419 (G): C 174.846 174.846 174.621 0.225 RESID 419 (G): CA 45.932 45.932 45.013 0.919 RESID 419 (G): H 8.309 8.309 8.046 0.263 RESID 420 (G): N 108.971 108.971 108.514 0.457 RESID 420 (G): C 172.732 172.732 173.843 -1.111 RESID 420 (G): CA 43.680 43.680 45.280 -1.600 RESID 420 (G): H 8.015 8.015 8.302 -0.287 RESID 421 (E): N 116.748 116.748 119.476 -2.728 RESID 421 (E): HA 3.829 3.829 4.548 -0.719 RESID 421 (E): C 175.535 175.535 174.914 0.621 RESID 421 (E): CA 55.873 55.873 54.725 1.148 RESID 421 (E): CB 31.224 31.224 32.357 -1.133 RESID 421 (E): H 8.377 8.377 7.564 0.813 RESID 422 (V): N 119.246 119.246 120.086 -0.840 RESID 422 (V): HA 4.478 4.478 4.894 -0.416 RESID 422 (V): C 175.544 175.544 174.707 0.837 RESID 422 (V): CA 62.417 62.417 61.010 1.407 RESID 422 (V): CB 33.760 33.760 34.406 -0.645 RESID 422 (V): H 8.257 8.257 8.332 -0.075 RESID 423 (I): N 127.788 127.788 127.016 0.772 RESID 423 (I): HA 4.316 4.316 4.484 -0.168 RESID 423 (I): C 175.218 175.218 175.115 0.103 RESID 423 (I): CA 57.203 57.203 58.270 -1.067 RESID 423 (I): CB 37.669 37.669 40.397 -2.728 RESID 423 (I): H 8.924 8.924 8.172 0.752 RESID 424 (T): N 117.789 117.789 118.261 -0.472 RESID 424 (T): HA 5.574 5.574 5.184 0.390 RESID 424 (T): C 173.765 173.765 173.308 0.457 RESID 424 (T): CA 59.692 59.692 60.027 -0.335 RESID 424 (T): CB 72.495 72.495 70.531 1.964 RESID 424 (T): H 8.920 8.920 8.506 0.414 RESID 425 (A): N 122.011 122.011 126.568 -4.557 RESID 425 (A): HA 4.399 4.399 4.803 -0.404 RESID 425 (A): C 175.323 175.323 176.100 -0.777 RESID 425 (A): CA 51.602 51.602 51.324 0.278 RESID 425 (A): CB 23.187 23.187 21.320 1.867 RESID 425 (A): H 8.481 8.481 8.410 0.071 RESID 426 (S): N 117.354 117.354 122.574 -5.220 RESID 426 (S): HA 5.205 5.205 4.955 0.250 RESID 426 (S): C 173.809 173.809 173.588 0.221 RESID 426 (S): CA 56.733 56.733 58.649 -1.916 RESID 426 (S): CB 63.905 63.905 62.976 0.929 RESID 426 (S): H 8.928 8.928 8.733 0.195 RESID 427 (F): N 118.541 118.541 127.346 -8.805 RESID 427 (F): HA 4.682 4.682 4.534 0.148 RESID 427 (F): C 175.190 175.190 174.215 0.975 RESID 427 (F): CA 57.193 57.193 57.199 -0.006 RESID 427 (F): CB 39.421 39.421 40.952 -1.531 RESID 427 (F): H 8.070 8.070 9.005 -0.935 RESID 428 (D): N 119.471 119.471 127.752 -8.281 RESID 428 (D): HA 4.300 4.300 4.099 0.201 RESID 428 (D): C 175.894 175.894 176.282 -0.388 RESID 428 (D): CA 55.753 55.753 54.853 0.900 RESID 428 (D): CB 39.298 39.298 39.257 0.041 RESID 428 (D): H 9.523 9.523 8.967 0.556 RESID 429 (G): N 104.321 104.321 103.356 0.965 RESID 429 (G): C 173.634 173.634 174.383 -0.749 RESID 429 (G): CA 45.734 45.734 44.919 0.815 RESID 429 (G): H 8.528 8.528 8.161 0.367 RESID 430 (E): N 118.392 118.392 120.189 -1.797 RESID 430 (E): HA 4.457 4.457 4.605 -0.148 RESID 430 (E): C 174.108 174.108 174.786 -0.678 RESID 430 (E): CA 54.264 54.264 55.044 -0.780 RESID 430 (E): CB 34.191 34.191 31.352 2.839 RESID 430 (E): H 7.376 7.376 7.921 -0.545 RESID 431 (T): N 116.177 116.177 116.074 0.103 RESID 431 (T): HA 4.285 4.285 4.588 -0.303 RESID 431 (T): C 173.086 173.086 173.938 -0.852 RESID 431 (T): CA 62.344 62.344 61.592 0.752 RESID 431 (T): CB 69.472 69.472 69.269 0.203 RESID 431 (T): H 8.245 8.245 8.434 -0.189 RESID 432 (H): N 126.549 126.549 128.091 -1.542 RESID 432 (H): HA 4.483 4.483 4.865 -0.382 RESID 432 (H): C 173.522 173.522 174.001 -0.479 RESID 432 (H): CA 54.649 54.649 54.675 -0.026 RESID 432 (H): CB 32.778 32.778 32.435 0.343 RESID 432 (H): H 8.786 8.786 8.604 0.182 RESID 433 (S): N 115.502 115.502 119.870 -4.368 RESID 433 (S): HA 5.766 5.766 5.616 0.150 RESID 433 (S): C 173.435 173.435 174.031 -0.596 RESID 433 (S): CA 57.375 57.375 57.065 0.310 RESID 433 (S): CB 66.281 66.281 64.698 1.583 RESID 433 (S): H 8.630 8.630 8.607 0.023 RESID 434 (I): N 121.303 121.303 119.127 2.176 RESID 434 (I): HA 4.510 4.510 4.818 -0.308 RESID 434 (I): C 173.238 173.238 174.240 -1.002 RESID 434 (I): CA 59.345 59.345 59.209 0.137 RESID 434 (I): CB 43.489 43.489 41.744 1.745 RESID 434 (I): H 9.067 9.067 8.906 0.161 RESID 435 (Q): N 119.719 119.719 118.626 1.093 RESID 435 (Q): HA 4.764 4.764 5.131 -0.367 RESID 435 (Q): C 176.584 176.584 175.189 1.395 RESID 435 (Q): CA 54.171 54.171 54.362 -0.191 RESID 435 (Q): CB 30.372 30.372 32.066 -1.694 RESID 435 (Q): H 8.135 8.135 8.306 -0.171 RESID 436 (L): N 121.731 121.731 122.565 -0.834 RESID 436 (L): HA 4.161 4.161 4.901 -0.740 RESID 436 (L): CA 52.717 52.717 51.397 1.320 RESID 436 (L): CB 40.260 40.260 43.404 -3.144 RESID 436 (L): H 8.756 8.756 8.694 0.062 RESID 437 (P): HA 4.472 4.472 4.626 -0.154 RESID 437 (P): CA 61.389 61.389 60.639 0.750 RESID 437 (P): CB 30.180 30.180 30.970 -0.790 RESID 438 (P): HA 4.117 4.117 4.459 -0.342 RESID 438 (P): C 176.051 176.051 176.337 -0.286 RESID 438 (P): CA 62.915 62.915 62.736 0.179 RESID 438 (P): CB 30.753 30.753 32.159 -1.406 RESID 439 (V): N 121.526 121.526 118.066 3.460 RESID 439 (V): HA 3.931 3.931 4.263 -0.332 RESID 439 (V): CA 61.197 61.197 59.910 1.287 RESID 439 (V): CB 34.106 34.106 34.007 0.099 RESID 439 (V): H 7.940 7.940 7.699 0.241 RESID 440 (N): HA 4.788 4.788 4.846 -0.058 RESID 440 (N): C 174.227 174.227 173.978 0.249 RESID 440 (N): CA 52.810 52.810 52.862 -0.052 RESID 440 (N): CB 40.085 40.085 39.278 0.807 RESID 441 (S): N 111.640 111.640 114.729 -3.089 RESID 441 (S): HA 4.811 4.811 4.758 0.052 RESID 441 (S): C 173.989 173.989 174.697 -0.708 RESID 441 (S): CA 56.309 56.309 55.878 0.431 RESID 441 (S): CB 66.096 66.096 64.562 1.534 RESID 441 (S): H 7.356 7.356 7.748 -0.392 RESID 442 (A): N 126.621 126.621 129.019 -2.398 RESID 442 (A): HA 3.750 3.750 4.227 -0.477 RESID 442 (A): C 178.819 178.819 179.255 -0.436 RESID 442 (A): CA 55.781 55.781 54.702 1.079 RESID 442 (A): CB 17.984 17.984 18.714 -0.730 RESID 442 (A): H 9.007 9.007 8.998 0.009 RESID 443 (S): N 112.044 112.044 114.177 -2.133 RESID 443 (S): HA 4.024 4.024 4.354 -0.330 RESID 443 (S): C 177.346 177.346 175.978 1.368 RESID 443 (S): CA 61.536 61.536 60.820 0.716 RESID 443 (S): CB 61.888 61.888 62.985 -1.097 RESID 443 (S): H 8.535 8.535 8.088 0.447 RESID 444 (F): N 121.807 121.807 122.702 -0.895 RESID 444 (F): HA 4.197 4.197 4.495 -0.298 RESID 444 (F): C 177.999 177.999 176.545 1.454 RESID 444 (F): CA 61.065 61.065 58.268 2.797 RESID 444 (F): CB 39.127 39.127 38.928 0.199 RESID 444 (F): H 7.765 7.765 7.772 -0.007 RESID 445 (A): N 121.823 121.823 123.998 -2.175 RESID 445 (A): HA 3.808 3.808 4.050 -0.242 RESID 445 (A): C 178.449 178.449 179.337 -0.888 RESID 445 (A): CA 55.452 55.452 55.300 0.152 RESID 445 (A): CB 18.226 18.226 18.334 -0.108 RESID 445 (A): H 7.819 7.819 7.721 0.098 RESID 446 (L): N 116.706 116.706 117.884 -1.178 RESID 446 (L): HA 3.948 3.948 4.037 -0.089 RESID 446 (L): C 179.665 179.665 179.318 0.347 RESID 446 (L): CA 57.702 57.702 57.297 0.404 RESID 446 (L): CB 40.517 40.517 41.666 -1.149 RESID 446 (L): H 8.349 8.349 7.619 0.730 RESID 447 (R): N 121.262 121.262 119.156 2.106 RESID 447 (R): HA 4.037 4.037 4.140 -0.103 RESID 447 (R): C 178.344 178.344 178.747 -0.403 RESID 447 (R): CA 59.089 59.089 59.233 -0.143 RESID 447 (R): CB 30.070 30.070 29.874 0.196 RESID 447 (R): H 7.861 7.861 7.911 -0.050 RESID 448 (F): N 121.152 121.152 119.225 1.927 RESID 448 (F): HA 3.832 3.832 4.355 -0.523 RESID 448 (F): C 179.049 179.049 177.429 1.620 RESID 448 (F): CA 62.009 62.009 61.698 0.311 RESID 448 (F): CB 38.523 38.523 39.317 -0.794 RESID 448 (F): H 8.288 8.288 7.977 0.311 RESID 449 (L): N 119.715 119.715 115.436 4.279 RESID 449 (L): HA 3.995 3.995 4.612 -0.617 RESID 449 (L): C 178.491 178.491 178.639 -0.148 RESID 449 (L): CA 57.757 57.757 56.993 0.764 RESID 449 (L): CB 41.865 41.865 40.726 1.139 RESID 449 (L): H 8.304 8.304 7.760 0.544 RESID 450 (E): N 122.098 122.098 122.255 -0.157 RESID 450 (E): HA 3.943 3.943 3.976 -0.033 RESID 450 (E): C 179.460 179.460 178.994 0.466 RESID 450 (E): CA 59.762 59.762 60.226 -0.464 RESID 450 (E): CB 29.477 29.477 29.396 0.080 RESID 450 (E): H 8.488 8.488 8.348 0.140 RESID 451 (N): N 118.672 118.672 117.591 1.081 RESID 451 (N): HA 4.322 4.322 4.460 -0.138 RESID 451 (N): C 177.302 177.302 176.602 0.700 RESID 451 (N): CA 56.468 56.468 56.197 0.271 RESID 451 (N): CB 38.152 38.152 38.565 -0.413 RESID 451 (N): H 7.901 7.901 7.902 -0.001 RESID 452 (F): N 123.458 123.458 120.630 2.828 RESID 452 (F): HA 4.230 4.230 4.259 -0.029 RESID 452 (F): C 177.395 177.395 177.183 0.212 RESID 452 (F): CA 60.047 60.047 60.976 -0.929 RESID 452 (F): CB 39.763 39.763 39.110 0.653 RESID 452 (F): H 8.269 8.269 7.676 0.593 RESID 453 (C): N 115.813 115.813 117.003 -1.190 RESID 453 (C): HA 3.728 3.728 3.877 -0.149 RESID 453 (C): C 176.686 176.686 176.339 0.347 RESID 453 (C): CA 63.924 63.924 62.999 0.925 RESID 453 (C): CB 26.763 26.763 27.628 -0.865 RESID 453 (C): H 8.772 8.772 8.407 0.365 RESID 454 (H): N 118.967 118.967 119.856 -0.889 RESID 454 (H): HA 4.371 4.371 4.265 0.106 RESID 454 (H): C 179.794 179.794 176.842 2.952 RESID 454 (H): CA 59.346 59.346 59.922 -0.576 RESID 454 (H): CB 28.410 28.410 29.886 -1.476 RESID 454 (H): H 8.104 8.104 7.862 0.242 RESID 455 (S): N 119.235 119.235 114.208 5.027 RESID 455 (S): C 173.964 173.964 175.540 -1.576 RESID 455 (S): CB 62.099 62.099 62.342 -0.243 RESID 455 (S): H 8.061 8.061 7.569 0.492 RESID 456 (L): N 117.677 117.677 118.821 -1.144 RESID 456 (L): HA 3.668 3.668 4.622 -0.954 RESID 456 (L): C 175.180 175.180 176.283 -1.103 RESID 456 (L): CA 54.884 54.884 54.436 0.448 RESID 456 (L): CB 42.982 42.982 42.191 0.791 RESID 456 (L): H 7.059 7.059 6.938 0.121 RESID 457 (Q): N 113.249 113.249 112.126 1.123 RESID 457 (Q): HA 3.794 3.794 3.786 0.008 RESID 457 (Q): C 174.008 174.008 174.650 -0.642 RESID 457 (Q): CA 56.859 56.859 56.878 -0.019 RESID 457 (Q): CB 26.526 26.526 26.119 0.407 RESID 457 (Q): H 7.571 7.571 7.625 -0.054 RESID 458 (C): N 114.503 114.503 118.101 -3.598 RESID 458 (C): HA 4.775 4.775 4.486 0.289 RESID 458 (C): C 174.218 174.218 173.990 0.228 RESID 458 (C): CA 54.632 54.632 57.926 -3.294 RESID 458 (C): CB 28.596 28.596 29.129 -0.533 RESID 458 (C): H 8.131 8.131 7.548 0.583 RESID 459 (D): N 118.622 118.622 124.855 -6.233 RESID 459 (D): HA 4.212 4.212 4.691 -0.479 RESID 459 (D): C 175.727 175.727 175.183 0.544 RESID 459 (D): CA 56.014 56.014 53.521 2.493 RESID 459 (D): CB 41.918 41.918 43.575 -1.657 RESID 459 (D): H 8.280 8.280 8.089 0.191 RESID 460 (N): N 116.738 116.738 116.056 0.682 RESID 460 (N): HA 4.657 4.657 4.282 0.375 RESID 460 (N): C 173.921 173.921 175.221 -1.300 RESID 460 (N): CA 53.453 53.453 54.229 -0.776 RESID 460 (N): CB 38.186 38.186 37.270 0.916 RESID 460 (N): H 8.851 8.851 8.818 0.033 RESID 461 (L): N 118.177 118.177 118.907 -0.730 RESID 461 (L): HA 4.172 4.172 4.465 -0.293 RESID 461 (L): C 174.707 174.707 175.564 -0.857 RESID 461 (L): CA 57.495 57.495 56.702 0.793 RESID 461 (L): CB 44.484 44.484 42.696 1.788 RESID 461 (L): H 7.823 7.823 7.875 -0.052 RESID 462 (L): N 112.916 112.916 110.226 2.690 RESID 462 (L): HA 5.754 5.754 5.220 0.534 RESID 462 (L): C 177.350 177.350 174.997 2.353 RESID 462 (L): CA 52.335 52.335 53.035 -0.700 RESID 462 (L): CB 44.914 44.914 45.941 -1.027 RESID 462 (L): H 7.537 7.537 7.342 0.195 RESID 463 (S): N 113.745 113.745 111.693 2.052 RESID 463 (S): HA 4.683 4.683 4.723 -0.040 RESID 463 (S): C 173.358 173.358 174.456 -1.098 RESID 463 (S): CA 56.643 56.643 58.177 -1.534 RESID 463 (S): CB 65.490 65.490 65.545 -0.055 RESID 463 (S): H 8.533 8.533 7.934 0.599 RESID 464 (S): N 120.184 120.184 117.852 2.332 RESID 464 (S): HA 4.915 4.915 4.748 0.167 RESID 464 (S): C 173.149 173.149 174.530 -1.381 RESID 464 (S): CA 59.481 59.481 58.129 1.352 RESID 464 (S): CB 63.716 63.716 63.320 0.396 RESID 464 (S): H 8.763 8.763 8.821 -0.058 RESID 465 (Q): N 121.923 121.923 121.531 0.392 RESID 465 (Q): HA 4.516 4.516 4.599 -0.083 RESID 465 (Q): CA 52.438 52.438 53.598 -1.160 RESID 465 (Q): CB 29.992 29.992 28.042 1.950 RESID 465 (Q): H 8.197 8.197 7.878 0.319 RESID 466 (P): HA 3.153 3.153 4.761 -1.608 RESID 466 (P): C 176.898 176.898 176.991 -0.093 RESID 466 (P): CA 62.110 62.110 62.459 -0.349 RESID 466 (P): CB 31.890 31.890 32.674 -0.784 RESID 467 (F): N 120.533 120.533 118.161 2.372 RESID 467 (F): HA 4.175 4.175 4.249 -0.074 RESID 467 (F): C 175.453 175.453 175.923 -0.470 RESID 467 (F): CA 58.881 58.881 59.588 -0.707 RESID 467 (F): CB 39.737 39.737 38.850 0.887 RESID 467 (F): H 8.466 8.466 8.945 -0.479 N HA C CA CB H RESID 353 (M): 1.682 -0.867 ----- -0.175 -0.573 -0.066 RESID 354 (M): ----- -0.168 1.484 1.822 -2.012 ----- RESID 355 (S): 4.408 -0.060 -0.238 0.611 -0.087 -0.335 RESID 356 (T): 0.769 -0.341 -0.220 -0.515 0.442 -0.156 RESID 357 (V): -1.668 -0.106 -2.256 -0.021 0.247 -0.120 RESID 358 (C): 6.544 -0.235 -1.953 -0.082 -0.188 -0.192 RESID 359 (V): 6.420 -0.147 -0.136 0.992 1.972 -0.152 RESID 360 (Y): 4.639 -0.296 -1.176 2.126 1.015 1.259 RESID 361 (V): -6.178 0.476 -0.532 -1.765 3.552 0.262 RESID 362 (N): -0.115 -0.808 -0.946 -0.627 -3.022 0.976 RESID 363 (K): -2.181 -0.281 -1.288 -0.940 -0.726 -0.235 RESID 364 (H): -0.429 0.079 -1.332 -1.401 -0.374 -0.156 RESID 365 (G): -1.102 ----- 8.499 -1.204 ----- -0.614 RESID 366 (N): 0.905 0.016 1.670 0.533 -1.738 0.135 RESID 367 (F): 3.901 -0.057 0.090 -2.463 -1.306 -0.044 RESID 368 (G): 0.203 ----- ----- 0.056 ----- 0.078 RESID 369 (P): ----- -0.318 1.383 0.372 1.142 ----- RESID 370 (H): -3.730 0.397 1.918 -0.490 2.124 1.484 RESID 371 (L): 1.477 0.160 -1.081 0.326 0.129 -1.140 RESID 372 (D): -1.401 -0.179 ----- -1.448 -1.254 0.219 RESID 373 (P): ----- -0.593 0.460 0.532 0.993 ----- RESID 374 (K): -4.647 -0.343 0.382 0.366 -0.246 0.068 RESID 375 (R): -3.226 0.007 1.059 -1.176 0.682 -1.184 RESID 376 (I): 4.580 -0.391 1.004 -1.141 -1.986 -0.154 RESID 377 (Q): -2.549 -0.617 -2.165 0.452 -0.698 -0.195 RESID 378 (Q): -4.755 -0.075 -0.774 -1.329 0.382 -0.638 RESID 379 (L): 1.661 -0.339 ----- 0.902 0.264 -0.340 RESID 380 (P): ----- -0.066 -2.652 -0.491 -0.831 ----- RESID 381 (D): -1.626 -0.494 0.394 1.622 0.127 -0.583 RESID 382 (H): -2.330 0.243 -1.572 -0.161 -0.702 -0.293 RESID 383 (F): -3.392 -0.148 0.424 -0.090 1.745 0.848 RESID 384 (G): -0.447 ----- ----- -1.082 ----- 0.614 RESID 385 (P): ----- -0.189 0.087 -1.190 2.355 ----- RESID 386 (G): 0.908 ----- ----- 0.584 ----- -0.316 RESID 387 (P): ----- -0.190 1.667 0.719 0.095 ----- RESID 388 (V): -2.423 -0.300 -1.682 0.147 -0.526 -0.137 RESID 389 (N): -1.607 -0.349 -1.654 1.324 0.061 -0.200 RESID 390 (V): -0.860 -0.355 -0.577 0.179 1.242 -0.838 RESID 391 (V): -0.196 -0.378 -1.102 0.526 0.783 -0.232 RESID 392 (L): -0.675 -0.427 -0.678 0.226 0.609 0.787 RESID 393 (R): -2.848 -0.484 -1.031 1.003 -0.754 -0.357 RESID 394 (R): -3.194 -0.060 1.555 2.189 1.926 0.161 RESID 395 (I): -0.251 -1.078 -0.855 1.225 1.272 1.007 RESID 396 (V): 1.331 -0.336 -0.453 0.976 -0.003 0.616 RESID 397 (Q): 0.327 -0.271 -1.051 -0.301 1.604 0.430 RESID 398 (A): -2.914 0.130 0.603 0.463 -0.408 0.273 RESID 399 (C): 0.062 -0.466 0.060 2.399 -0.143 0.129 RESID 400 (V): -0.445 -0.535 1.766 1.179 -0.339 -0.201 RESID 401 (D): 0.995 -0.098 0.414 0.035 -1.133 0.803 RESID 402 (C): -1.419 -0.264 -1.061 1.260 0.627 -0.024 RESID 403 (A): 0.128 -0.029 1.602 1.121 1.419 0.235 RESID 404 (L): -1.871 -0.347 ----- 2.823 -0.177 0.335 RESID 405 (E): ----- 0.533 -1.058 -2.259 1.468 ----- RESID 406 (T): 7.890 -0.469 -1.426 1.633 0.394 -0.193 RESID 407 (K): -2.190 -1.976 -0.005 0.382 0.727 -0.033 RESID 408 (T): 0.979 -0.913 -0.748 0.095 -0.979 -0.535 RESID 409 (V): -2.639 -0.696 -0.769 0.632 0.634 -1.127 RESID 410 (F): -2.866 -0.730 0.308 1.954 1.265 -0.171 RESID 411 (G): -4.926 ----- -0.548 -0.586 ----- -0.341 RESID 412 (Y): -0.812 -0.173 1.365 0.971 -1.207 -0.103 RESID 413 (L): -0.524 -0.242 0.536 0.089 -0.594 0.154 RESID 414 (K): 0.478 -0.026 ----- 0.177 0.505 0.348 RESID 415 (P): ----- -0.426 -0.145 1.044 0.124 ----- RESID 416 (D): 3.647 -0.096 0.364 -0.208 -0.392 0.023 RESID 417 (N): -1.633 -0.164 0.969 0.144 1.328 0.387 RESID 418 (R): -0.787 -0.223 -0.959 0.846 0.712 -0.120 RESID 419 (G): 0.923 ----- 0.225 0.919 ----- 0.263 RESID 420 (G): 0.457 ----- -1.111 -1.600 ----- -0.287 RESID 421 (E): -2.728 -0.719 0.621 1.148 -1.133 0.813 RESID 422 (V): -0.840 -0.416 0.837 1.407 -0.645 -0.075 RESID 423 (I): 0.772 -0.168 0.103 -1.067 -2.728 0.752 RESID 424 (T): -0.472 0.390 0.457 -0.335 1.964 0.414 RESID 425 (A): -4.557 -0.404 -0.777 0.278 1.867 0.071 RESID 426 (S): -5.220 0.250 0.221 -1.916 0.929 0.195 RESID 427 (F): -8.805 0.148 0.975 -0.006 -1.531 -0.935 RESID 428 (D): -8.281 0.201 -0.388 0.900 0.041 0.556 RESID 429 (G): 0.965 ----- -0.749 0.815 ----- 0.367 RESID 430 (E): -1.797 -0.148 -0.678 -0.780 2.839 -0.545 RESID 431 (T): 0.103 -0.303 -0.852 0.752 0.203 -0.189 RESID 432 (H): -1.542 -0.382 -0.479 -0.026 0.343 0.182 RESID 433 (S): -4.368 0.150 -0.596 0.310 1.583 0.023 RESID 434 (I): 2.176 -0.308 -1.002 0.137 1.745 0.161 RESID 435 (Q): 1.093 -0.367 1.395 -0.191 -1.694 -0.171 RESID 436 (L): -0.834 -0.740 ----- 1.320 -3.144 0.062 RESID 437 (P): ----- -0.154 ----- 0.750 -0.790 ----- RESID 438 (P): ----- -0.342 -0.286 0.179 -1.406 ----- RESID 439 (V): 3.460 -0.332 ----- 1.287 0.099 0.241 RESID 440 (N): ----- -0.058 0.249 -0.052 0.807 ----- RESID 441 (S): -3.089 0.052 -0.708 0.431 1.534 -0.392 RESID 442 (A): -2.398 -0.477 -0.436 1.079 -0.730 0.009 RESID 443 (S): -2.133 -0.330 1.368 0.716 -1.097 0.447 RESID 444 (F): -0.895 -0.298 1.454 2.797 0.199 -0.007 RESID 445 (A): -2.175 -0.242 -0.888 0.152 -0.108 0.098 RESID 446 (L): -1.178 -0.089 0.347 0.404 -1.149 0.730 RESID 447 (R): 2.106 -0.103 -0.403 -0.143 0.196 -0.050 RESID 448 (F): 1.927 -0.523 1.620 0.311 -0.794 0.311 RESID 449 (L): 4.279 -0.617 -0.148 0.764 1.139 0.544 RESID 450 (E): -0.157 -0.033 0.466 -0.464 0.080 0.140 RESID 451 (N): 1.081 -0.138 0.700 0.271 -0.413 -0.001 RESID 452 (F): 2.828 -0.029 0.212 -0.929 0.653 0.593 RESID 453 (C): -1.190 -0.149 0.347 0.925 -0.865 0.365 RESID 454 (H): -0.889 0.106 2.952 -0.576 -1.476 0.242 RESID 455 (S): 5.027 ----- -1.576 ----- -0.243 0.492 RESID 456 (L): -1.144 -0.954 -1.103 0.448 0.791 0.121 RESID 457 (Q): 1.123 0.008 -0.642 -0.019 0.407 -0.054 RESID 458 (C): -3.598 0.289 0.228 -3.294 -0.533 0.583 RESID 459 (D): -6.233 -0.479 0.544 2.493 -1.657 0.191 RESID 460 (N): 0.682 0.375 -1.300 -0.776 0.916 0.033 RESID 461 (L): -0.730 -0.293 -0.857 0.793 1.788 -0.052 RESID 462 (L): 2.690 0.534 2.353 -0.700 -1.027 0.195 RESID 463 (S): 2.052 -0.040 -1.098 -1.534 -0.055 0.599 RESID 464 (S): 2.332 0.167 -1.381 1.352 0.396 -0.058 RESID 465 (Q): 0.392 -0.083 ----- -1.160 1.950 0.319 RESID 466 (P): ----- -1.608 -0.093 -0.349 -0.784 ----- RESID 467 (F): 2.372 -0.074 -0.470 -0.707 0.887 -0.479 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 103 Average Difference: 0.460 +/- 2.937 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 123 Average Difference: 0.224 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.360 ppm Count: 104 Average Difference: 0.042 +/- 1.366 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 115 Average Difference: -0.193 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 108 Average Difference: -0.121 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 103 Average Difference: -0.067 +/- 0.473 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.715 -0.192 RESID 352 (H): C 175.278 175.278 174.609 0.669 RESID 352 (H): CA 56.560 56.560 56.379 0.181 RESID 352 (H): CB 30.832 30.832 28.565 2.267 RESID 353 (M): N 121.809 121.809 122.118 -0.309 RESID 353 (M): HA 3.712 3.712 4.582 -0.870 RESID 353 (M): CA 55.533 55.533 54.359 1.174 RESID 353 (M): CB 32.769 32.769 34.896 -2.127 RESID 353 (M): H 8.237 8.237 7.951 0.286 RESID 354 (M): HA 4.566 4.566 4.888 -0.322 RESID 354 (M): C 176.111 176.111 175.533 0.578 RESID 354 (M): CA 55.274 55.274 54.957 0.317 RESID 354 (M): CB 32.729 32.729 32.913 -0.184 RESID 355 (S): N 118.671 118.671 114.458 4.213 RESID 355 (S): HA 4.464 4.464 4.480 -0.016 RESID 355 (S): C 173.575 173.575 174.187 -0.612 RESID 355 (S): CA 58.925 58.925 58.539 0.386 RESID 355 (S): CB 64.029 64.029 64.144 -0.115 RESID 355 (S): H 8.302 8.302 8.522 -0.220 RESID 356 (T): N 115.456 115.456 113.759 1.697 RESID 356 (T): HA 4.834 4.834 5.293 -0.459 RESID 356 (T): C 173.087 173.087 173.346 -0.259 RESID 356 (T): CA 60.303 60.303 60.486 -0.183 RESID 356 (T): CB 72.009 72.009 71.871 0.139 RESID 356 (T): H 8.011 8.011 8.096 -0.085 RESID 357 (V): N 117.923 117.923 117.742 0.181 RESID 357 (V): HA 4.481 4.481 4.514 -0.033 RESID 357 (V): C 171.401 171.401 173.526 -2.125 RESID 357 (V): CA 60.284 60.284 60.381 -0.097 RESID 357 (V): CB 35.849 35.849 35.588 0.261 RESID 357 (V): H 8.562 8.562 8.603 -0.041 RESID 358 (C): N 125.284 125.284 118.823 6.461 RESID 358 (C): HA 4.976 4.976 5.256 -0.280 RESID 358 (C): C 172.572 172.572 174.379 -1.807 RESID 358 (C): CA 57.114 57.114 57.239 -0.125 RESID 358 (C): CB 29.140 29.140 29.192 -0.052 RESID 358 (C): H 7.865 7.865 8.128 -0.263 RESID 359 (V): N 125.792 125.792 118.818 6.974 RESID 359 (V): HA 4.355 4.355 4.487 -0.132 RESID 359 (V): C 173.812 173.812 173.944 -0.132 RESID 359 (V): CA 60.846 60.846 59.565 1.281 RESID 359 (V): CB 35.405 35.405 33.493 1.912 RESID 359 (V): H 8.481 8.481 8.598 -0.117 RESID 360 (Y): N 127.355 127.355 122.323 5.032 RESID 360 (Y): HA 4.629 4.629 4.815 -0.186 RESID 360 (Y): C 174.724 174.724 175.847 -1.123 RESID 360 (Y): CA 58.565 58.565 56.547 2.018 RESID 360 (Y): CB 40.074 40.074 38.538 1.536 RESID 360 (Y): H 9.475 9.475 8.433 1.042 RESID 361 (V): N 120.276 120.276 127.109 -6.833 RESID 361 (V): HA 4.631 4.631 4.198 0.433 RESID 361 (V): C 175.388 175.388 175.905 -0.517 RESID 361 (V): CA 60.913 60.913 62.581 -1.668 RESID 361 (V): CB 34.079 34.079 30.495 3.584 RESID 361 (V): H 7.988 7.988 8.161 -0.173 RESID 362 (N): N 126.964 126.964 126.998 -0.034 RESID 362 (N): HA 4.017 4.017 4.876 -0.859 RESID 362 (N): C 175.159 175.159 175.841 -0.682 RESID 362 (N): CA 51.243 51.243 51.840 -0.597 RESID 362 (N): CB 36.264 36.264 38.804 -2.540 RESID 362 (N): H 9.161 9.161 8.154 1.007 RESID 363 (K): N 123.352 123.352 126.336 -2.984 RESID 363 (K): HA 3.870 3.870 4.311 -0.441 RESID 363 (K): C 176.047 176.047 176.701 -0.654 RESID 363 (K): CA 57.107 57.107 57.362 -0.255 RESID 363 (K): CB 31.373 31.373 31.731 -0.358 RESID 363 (K): H 8.314 8.314 8.415 -0.101 RESID 364 (H): N 116.075 116.075 118.934 -2.859 RESID 364 (H): HA 4.689 4.689 4.555 0.134 RESID 364 (H): C 174.715 174.715 175.713 -0.998 RESID 364 (H): CA 55.012 55.012 57.524 -2.512 RESID 364 (H): CB 29.891 29.891 30.275 -0.384 RESID 364 (H): H 7.570 7.570 7.886 -0.316 RESID 365 (G): N 108.156 108.156 107.861 0.295 RESID 365 (G): C 182.453 182.453 173.489 8.964 RESID 365 (G): CA 44.529 44.529 44.267 0.262 RESID 365 (G): H 6.994 6.994 7.403 -0.409 RESID 366 (N): N 116.480 116.480 117.516 -1.036 RESID 366 (N): HA 4.346 4.346 4.107 0.239 RESID 366 (N): C 175.230 175.230 176.366 -1.136 RESID 366 (N): CA 52.012 52.012 52.716 -0.704 RESID 366 (N): CB 38.691 38.691 39.322 -0.631 RESID 366 (N): H 7.784 7.784 7.826 -0.042 RESID 367 (F): N 122.388 122.388 123.064 -0.676 RESID 367 (F): HA 4.516 4.516 4.367 0.149 RESID 367 (F): C 175.900 175.900 175.952 -0.052 RESID 367 (F): CA 56.533 56.533 60.035 -3.502 RESID 367 (F): CB 38.597 38.597 39.410 -0.813 RESID 367 (F): H 8.008 8.008 7.870 0.138 RESID 368 (G): N 104.827 104.827 103.530 1.297 RESID 368 (G): CA 45.856 45.856 45.498 0.358 RESID 368 (G): H 7.876 7.876 7.738 0.138 RESID 369 (P): HA 4.287 4.287 4.592 -0.305 RESID 369 (P): C 177.708 177.708 176.610 1.098 RESID 369 (P): CA 63.706 63.706 63.390 0.316 RESID 369 (P): CB 32.371 32.371 31.445 0.926 RESID 370 (H): N 115.028 115.028 117.404 -2.376 RESID 370 (H): HA 4.824 4.824 4.473 0.351 RESID 370 (H): C 176.449 176.449 174.401 2.048 RESID 370 (H): CA 56.534 56.534 58.820 -2.286 RESID 370 (H): CB 32.481 32.481 30.179 2.302 RESID 370 (H): H 9.004 9.004 7.489 1.515 RESID 371 (L): N 118.831 118.831 118.129 0.702 RESID 371 (L): HA 4.600 4.600 4.577 0.023 RESID 371 (L): C 174.200 174.200 175.172 -0.972 RESID 371 (L): CA 53.438 53.438 53.075 0.363 RESID 371 (L): CB 44.013 44.013 43.664 0.349 RESID 371 (L): H 6.418 6.418 7.513 -1.095 RESID 372 (D): N 121.305 121.305 124.115 -2.810 RESID 372 (D): HA 4.542 4.542 4.645 -0.103 RESID 372 (D): CA 50.994 50.994 52.547 -1.553 RESID 372 (D): CB 42.051 42.051 43.339 -1.288 RESID 372 (D): H 8.647 8.647 8.229 0.418 RESID 373 (P): HA 3.676 3.676 3.670 0.006 RESID 373 (P): C 178.307 178.307 178.185 0.122 RESID 373 (P): CA 65.051 65.051 64.934 0.117 RESID 373 (P): CB 32.584 32.584 31.399 1.185 RESID 374 (K): N 114.433 114.433 118.176 -3.743 RESID 374 (K): HA 3.876 3.876 4.073 -0.197 RESID 374 (K): C 179.536 179.536 179.338 0.198 RESID 374 (K): CA 58.895 58.895 58.789 0.106 RESID 374 (K): CB 31.988 31.988 31.960 0.028 RESID 374 (K): H 7.822 7.822 7.727 0.095 RESID 375 (R): N 116.776 116.776 119.688 -2.912 RESID 375 (R): HA 4.071 4.071 4.073 -0.002 RESID 375 (R): C 179.533 179.533 178.688 0.845 RESID 375 (R): CA 58.171 58.171 58.917 -0.746 RESID 375 (R): CB 30.703 30.703 30.076 0.626 RESID 375 (R): H 6.934 6.934 7.905 -0.971 RESID 376 (I): N 122.312 122.312 118.399 3.913 RESID 376 (I): HA 3.608 3.608 3.932 -0.324 RESID 376 (I): C 178.165 178.165 177.367 0.798 RESID 376 (I): CA 62.301 62.301 63.483 -1.182 RESID 376 (I): CB 35.290 35.290 37.325 -2.035 RESID 376 (I): H 7.859 7.859 8.044 -0.185 RESID 377 (Q): N 113.627 113.627 116.082 -2.455 RESID 377 (Q): HA 3.675 3.675 4.138 -0.463 RESID 377 (Q): C 176.527 176.527 177.412 -0.885 RESID 377 (Q): CA 58.008 58.008 57.638 0.370 RESID 377 (Q): CB 28.114 28.114 28.202 -0.088 RESID 377 (Q): H 7.436 7.436 7.487 -0.051 RESID 378 (Q): N 113.878 113.878 115.610 -1.732 RESID 378 (Q): HA 4.151 4.151 4.325 -0.174 RESID 378 (Q): C 176.485 176.485 176.504 -0.019 RESID 378 (Q): CA 55.275 55.275 55.495 -0.220 RESID 378 (Q): CB 29.305 29.305 28.909 0.396 RESID 378 (Q): H 6.911 6.911 7.555 -0.644 RESID 379 (L): N 120.809 120.809 120.924 -0.115 RESID 379 (L): HA 4.209 4.209 4.358 -0.149 RESID 379 (L): CA 54.029 54.029 53.425 0.605 RESID 379 (L): CB 40.701 40.701 40.793 -0.092 RESID 379 (L): H 7.368 7.368 7.213 0.155 RESID 380 (P): HA 4.202 4.202 4.496 -0.294 RESID 380 (P): C 173.563 173.563 176.128 -2.565 RESID 380 (P): CA 62.226 62.226 61.833 0.394 RESID 380 (P): CB 31.809 31.809 32.584 -0.775 RESID 381 (D): N 114.823 114.823 116.560 -1.737 RESID 381 (D): HA 4.226 4.226 4.373 -0.147 RESID 381 (D): C 176.275 176.275 175.588 0.687 RESID 381 (D): CA 56.506 56.506 55.512 0.994 RESID 381 (D): CB 41.676 41.676 41.419 0.257 RESID 381 (D): H 7.938 7.938 8.365 -0.427 RESID 382 (H): N 109.071 109.071 111.395 -2.324 RESID 382 (H): HA 5.004 5.004 4.764 0.240 RESID 382 (H): C 171.825 171.825 173.501 -1.676 RESID 382 (H): CA 54.485 54.485 54.669 -0.184 RESID 382 (H): CB 31.499 31.499 31.602 -0.103 RESID 382 (H): H 6.907 6.907 7.120 -0.213 RESID 383 (F): N 118.808 118.808 122.166 -3.358 RESID 383 (F): HA 4.416 4.416 4.699 -0.283 RESID 383 (F): C 174.826 174.826 174.496 0.330 RESID 383 (F): CA 56.869 56.869 56.743 0.126 RESID 383 (F): CB 42.487 42.487 39.244 3.243 RESID 383 (F): H 9.270 9.270 8.335 0.935 RESID 384 (G): N 109.983 109.983 111.111 -1.128 RESID 384 (G): CA 43.554 43.554 44.478 -0.924 RESID 384 (G): H 8.620 8.620 8.142 0.478 RESID 385 (P): HA 4.793 4.793 4.875 -0.082 RESID 385 (P): C 176.664 176.664 176.208 0.456 RESID 385 (P): CA 60.975 60.975 62.513 -1.538 RESID 385 (P): CB 34.365 34.365 32.372 1.993 RESID 386 (G): N 111.540 111.540 109.924 1.616 RESID 386 (G): CA 45.305 45.305 44.878 0.427 RESID 386 (G): H 8.149 8.149 8.299 -0.150 RESID 387 (P): HA 4.560 4.560 4.876 -0.316 RESID 387 (P): C 178.960 178.960 177.119 1.841 RESID 387 (P): CA 62.677 62.677 61.903 0.774 RESID 387 (P): CB 32.718 32.718 32.576 0.142 RESID 388 (V): N 120.620 120.620 123.175 -2.555 RESID 388 (V): HA 3.408 3.408 3.654 -0.246 RESID 388 (V): C 174.968 174.968 176.896 -1.928 RESID 388 (V): CA 66.130 66.130 65.978 0.151 RESID 388 (V): CB 31.487 31.487 32.314 -0.827 RESID 388 (V): H 8.199 8.199 8.266 -0.067 RESID 389 (N): N 115.337 115.337 116.998 -1.661 RESID 389 (N): HA 3.999 3.999 4.421 -0.422 RESID 389 (N): C 175.824 175.824 177.621 -1.797 RESID 389 (N): CA 57.233 57.233 56.708 0.525 RESID 389 (N): CB 37.039 37.039 37.971 -0.932 RESID 389 (N): H 8.482 8.482 8.556 -0.074 RESID 390 (V): N 120.067 120.067 119.941 0.126 RESID 390 (V): HA 3.369 3.369 3.493 -0.124 RESID 390 (V): C 177.214 177.214 177.577 -0.363 RESID 390 (V): CA 65.722 65.722 66.113 -0.391 RESID 390 (V): CB 32.628 32.628 31.762 0.866 RESID 390 (V): H 6.572 6.572 7.206 -0.634 RESID 391 (V): N 119.134 119.134 119.063 0.071 RESID 391 (V): HA 3.194 3.194 3.503 -0.309 RESID 391 (V): C 177.129 177.129 178.149 -1.020 RESID 391 (V): CA 67.411 67.411 66.408 1.003 RESID 391 (V): CB 31.914 31.914 31.475 0.439 RESID 391 (V): H 7.999 7.999 8.167 -0.168 RESID 392 (L): N 117.128 117.128 116.784 0.344 RESID 392 (L): HA 3.678 3.678 4.147 -0.469 RESID 392 (L): C 177.318 177.318 177.992 -0.674 RESID 392 (L): CA 58.536 58.536 58.121 0.415 RESID 392 (L): CB 41.671 41.671 41.173 0.498 RESID 392 (L): H 8.138 8.138 7.303 0.835 RESID 393 (R): N 116.738 116.738 119.420 -2.682 RESID 393 (R): HA 3.407 3.407 4.048 -0.641 RESID 393 (R): C 177.184 177.184 178.358 -1.174 RESID 393 (R): CA 59.816 59.816 58.766 1.050 RESID 393 (R): CB 28.695 28.695 29.530 -0.835 RESID 393 (R): H 7.198 7.198 7.564 -0.366 RESID 394 (R): N 115.560 115.560 119.046 -3.486 RESID 394 (R): HA 3.728 3.728 3.949 -0.221 RESID 394 (R): C 179.665 179.665 178.055 1.610 RESID 394 (R): CA 59.877 59.877 57.744 2.133 RESID 394 (R): CB 30.526 30.526 28.609 1.917 RESID 394 (R): H 8.108 8.108 8.064 0.044 RESID 395 (I): N 119.091 119.091 119.681 -0.590 RESID 395 (I): HA 2.757 2.757 3.964 -1.207 RESID 395 (I): C 177.187 177.187 178.039 -0.852 RESID 395 (I): CA 64.340 64.340 63.198 1.142 RESID 395 (I): CB 38.192 38.192 36.954 1.238 RESID 395 (I): H 8.059 8.059 7.048 1.011 RESID 396 (V): N 121.155 121.155 119.217 1.938 RESID 396 (V): HA 3.194 3.194 3.662 -0.468 RESID 396 (V): C 177.735 177.735 178.152 -0.417 RESID 396 (V): CA 67.929 67.929 67.027 0.902 RESID 396 (V): CB 31.160 31.160 31.147 0.013 RESID 396 (V): H 8.226 8.226 7.770 0.456 RESID 397 (Q): N 118.553 118.553 118.196 0.357 RESID 397 (Q): HA 3.723 3.723 4.106 -0.383 RESID 397 (Q): C 177.242 177.242 178.193 -0.951 RESID 397 (Q): CA 58.448 58.448 58.677 -0.229 RESID 397 (Q): CB 29.590 29.590 28.201 1.389 RESID 397 (Q): H 8.748 8.748 8.277 0.471 RESID 398 (A): N 119.896 119.896 123.021 -3.125 RESID 398 (A): HA 4.215 4.215 4.110 0.105 RESID 398 (A): C 180.149 180.149 179.407 0.742 RESID 398 (A): CA 55.379 55.379 54.959 0.420 RESID 398 (A): CB 18.061 18.061 18.453 -0.393 RESID 398 (A): H 7.853 7.853 7.747 0.106 RESID 399 (C): N 116.259 116.259 116.807 -0.548 RESID 399 (C): HA 3.772 3.772 4.125 -0.353 RESID 399 (C): C 176.862 176.862 177.127 -0.265 RESID 399 (C): CA 65.964 65.964 63.916 2.048 RESID 399 (C): CB 27.177 27.177 27.103 0.074 RESID 399 (C): H 8.032 8.032 8.075 -0.043 RESID 400 (V): N 118.686 118.686 120.267 -1.581 RESID 400 (V): HA 3.362 3.362 3.716 -0.354 RESID 400 (V): C 178.997 178.997 177.819 1.178 RESID 400 (V): CA 67.531 67.531 67.127 0.404 RESID 400 (V): CB 31.630 31.630 31.460 0.170 RESID 400 (V): H 8.009 8.009 8.109 -0.100 RESID 401 (D): N 120.816 120.816 120.177 0.639 RESID 401 (D): HA 4.417 4.417 4.435 -0.018 RESID 401 (D): C 177.829 177.829 178.095 -0.266 RESID 401 (D): CA 57.033 57.033 57.452 -0.419 RESID 401 (D): CB 40.100 40.100 41.079 -0.979 RESID 401 (D): H 8.879 8.879 8.123 0.756 RESID 402 (C): N 116.191 116.191 118.886 -2.695 RESID 402 (C): HA 4.212 4.212 4.349 -0.137 RESID 402 (C): C 172.782 172.782 175.048 -2.266 RESID 402 (C): CA 60.279 60.279 60.733 -0.454 RESID 402 (C): CB 28.407 28.407 27.104 1.303 RESID 402 (C): H 7.713 7.713 7.779 -0.066 RESID 403 (A): N 123.018 123.018 122.299 0.719 RESID 403 (A): HA 4.282 4.282 4.646 -0.364 RESID 403 (A): C 178.085 178.085 176.457 1.628 RESID 403 (A): CA 53.100 53.100 52.106 0.994 RESID 403 (A): CB 20.886 20.886 19.880 1.006 RESID 403 (A): H 7.418 7.418 7.442 -0.024 RESID 404 (L): N 122.923 122.923 123.254 -0.331 RESID 404 (L): HA 4.082 4.082 4.398 -0.316 RESID 404 (L): CA 57.824 57.824 54.955 2.869 RESID 404 (L): CB 42.154 42.154 42.084 0.070 RESID 404 (L): H 8.120 8.120 7.915 0.205 RESID 405 (E): HA 4.563 4.563 4.077 0.486 RESID 405 (E): C 175.383 175.383 177.189 -1.806 RESID 405 (E): CA 54.539 54.539 56.689 -2.150 RESID 405 (E): CB 30.486 30.486 29.068 1.418 RESID 406 (T): N 123.081 123.081 115.829 7.252 RESID 406 (T): HA 3.413 3.413 3.931 -0.518 RESID 406 (T): C 174.765 174.765 176.123 -1.358 RESID 406 (T): CA 67.890 67.890 65.996 1.894 RESID 406 (T): CB 69.280 69.280 69.016 0.264 RESID 406 (T): H 8.453 8.453 8.740 -0.287 RESID 407 (K): N 117.773 117.773 119.052 -1.279 RESID 407 (K): HA 2.393 2.393 4.135 -1.742 RESID 407 (K): C 178.064 178.064 178.063 0.001 RESID 407 (K): CA 59.647 59.647 59.246 0.401 RESID 407 (K): CB 32.572 32.572 31.568 1.004 RESID 407 (K): H 8.608 8.608 8.775 -0.167 RESID 408 (T): N 115.442 115.442 115.093 0.349 RESID 408 (T): HA 3.428 3.428 4.278 -0.850 RESID 408 (T): C 175.430 175.430 177.240 -1.810 RESID 408 (T): CA 65.482 65.482 65.105 0.377 RESID 408 (T): CB 68.195 68.195 69.440 -1.245 RESID 408 (T): H 7.126 7.126 7.587 -0.461 RESID 409 (V): N 119.264 119.264 123.276 -4.012 RESID 409 (V): HA 3.366 3.366 4.006 -0.640 RESID 409 (V): C 177.013 177.013 178.164 -1.151 RESID 409 (V): CA 66.921 66.921 66.428 0.493 RESID 409 (V): CB 32.150 32.150 31.886 0.264 RESID 409 (V): H 6.636 6.636 7.798 -1.162 RESID 410 (F): N 118.326 118.326 120.312 -1.986 RESID 410 (F): HA 3.837 3.837 4.687 -0.850 RESID 410 (F): C 177.325 177.325 176.924 0.401 RESID 410 (F): CA 61.442 61.442 58.140 3.302 RESID 410 (F): CB 40.078 40.078 38.959 1.119 RESID 410 (F): H 8.350 8.350 8.850 -0.500 RESID 411 (G): N 102.220 102.220 107.096 -4.876 RESID 411 (G): C 174.461 174.461 174.763 -0.302 RESID 411 (G): CA 45.957 45.957 45.515 0.442 RESID 411 (G): H 7.338 7.338 7.806 -0.468 RESID 412 (Y): N 117.518 117.518 118.026 -0.508 RESID 412 (Y): HA 4.362 4.362 4.510 -0.148 RESID 412 (Y): C 176.330 176.330 175.362 0.968 RESID 412 (Y): CA 59.354 59.354 58.369 0.985 RESID 412 (Y): CB 37.731 37.731 39.216 -1.485 RESID 412 (Y): H 7.304 7.304 7.497 -0.193 RESID 413 (L): N 121.224 121.224 116.099 5.125 RESID 413 (L): HA 4.244 4.244 4.815 -0.571 RESID 413 (L): C 175.509 175.509 175.287 0.222 RESID 413 (L): CA 53.918 53.918 53.587 0.331 RESID 413 (L): CB 41.568 41.568 43.319 -1.751 RESID 413 (L): H 7.332 7.332 7.226 0.106 RESID 414 (K): N 124.753 124.753 122.293 2.460 RESID 414 (K): HA 4.492 4.492 4.501 -0.009 RESID 414 (K): CA 53.283 53.283 53.128 0.155 RESID 414 (K): CB 32.657 32.657 32.216 0.441 RESID 414 (K): H 8.571 8.571 8.206 0.365 RESID 415 (P): HA 4.293 4.293 4.629 -0.336 RESID 415 (P): C 175.988 175.988 175.833 0.155 RESID 415 (P): CA 63.828 63.828 62.442 1.386 RESID 415 (P): CB 32.447 32.447 31.992 0.455 RESID 416 (D): N 122.538 122.538 125.537 -2.999 RESID 416 (D): HA 4.593 4.593 4.732 -0.139 RESID 416 (D): C 175.522 175.522 175.608 -0.086 RESID 416 (D): CA 53.044 53.044 53.369 -0.325 RESID 416 (D): CB 43.178 43.178 43.115 0.063 RESID 416 (D): H 8.134 8.134 8.526 -0.392 RESID 417 (N): N 120.148 120.148 122.491 -2.343 RESID 417 (N): HA 4.706 4.706 4.750 -0.044 RESID 417 (N): C 175.776 175.776 175.531 0.245 RESID 417 (N): CA 53.105 53.105 52.583 0.522 RESID 417 (N): CB 38.952 38.952 37.314 1.638 RESID 417 (N): H 8.985 8.985 8.815 0.170 RESID 418 (R): N 118.912 118.912 119.217 -0.305 RESID 418 (R): HA 4.297 4.297 4.329 -0.032 RESID 418 (R): C 176.089 176.089 176.854 -0.765 RESID 418 (R): CA 56.233 56.233 55.552 0.681 RESID 418 (R): CB 31.657 31.657 30.448 1.209 RESID 418 (R): H 7.893 7.893 7.663 0.230 RESID 419 (G): N 108.419 108.419 105.554 2.865 RESID 419 (G): C 174.846 174.846 174.374 0.472 RESID 419 (G): CA 45.932 45.932 45.002 0.930 RESID 419 (G): H 8.309 8.309 7.886 0.423 RESID 420 (G): N 108.971 108.971 108.116 0.855 RESID 420 (G): C 172.732 172.732 173.415 -0.683 RESID 420 (G): CA 43.680 43.680 44.468 -0.788 RESID 420 (G): H 8.015 8.015 7.994 0.021 RESID 421 (E): N 116.748 116.748 119.634 -2.886 RESID 421 (E): HA 3.829 3.829 4.316 -0.487 RESID 421 (E): C 175.535 175.535 175.696 -0.161 RESID 421 (E): CA 55.873 55.873 56.586 -0.713 RESID 421 (E): CB 31.224 31.224 30.510 0.714 RESID 421 (E): H 8.377 8.377 8.136 0.241 RESID 422 (V): N 119.246 119.246 120.132 -0.886 RESID 422 (V): HA 4.478 4.478 4.853 -0.375 RESID 422 (V): C 175.544 175.544 175.295 0.249 RESID 422 (V): CA 62.417 62.417 61.603 0.814 RESID 422 (V): CB 33.760 33.760 34.477 -0.717 RESID 422 (V): H 8.257 8.257 8.338 -0.081 RESID 423 (I): N 127.788 127.788 127.829 -0.041 RESID 423 (I): HA 4.316 4.316 4.480 -0.164 RESID 423 (I): C 175.218 175.218 175.247 -0.029 RESID 423 (I): CA 57.203 57.203 58.835 -1.632 RESID 423 (I): CB 37.669 37.669 39.645 -1.976 RESID 423 (I): H 8.924 8.924 8.229 0.695 RESID 424 (T): N 117.789 117.789 117.276 0.513 RESID 424 (T): HA 5.574 5.574 5.097 0.477 RESID 424 (T): C 173.765 173.765 173.087 0.678 RESID 424 (T): CA 59.692 59.692 60.101 -0.409 RESID 424 (T): CB 72.495 72.495 70.954 1.541 RESID 424 (T): H 8.920 8.920 8.451 0.469 RESID 425 (A): N 122.011 122.011 123.637 -1.626 RESID 425 (A): HA 4.399 4.399 4.550 -0.151 RESID 425 (A): C 175.323 175.323 175.098 0.225 RESID 425 (A): CA 51.602 51.602 51.171 0.431 RESID 425 (A): CB 23.187 23.187 21.735 1.452 RESID 425 (A): H 8.481 8.481 8.204 0.277 RESID 426 (S): N 117.354 117.354 115.971 1.383 RESID 426 (S): HA 5.205 5.205 5.338 -0.133 RESID 426 (S): C 173.809 173.809 173.658 0.151 RESID 426 (S): CA 56.733 56.733 57.749 -1.016 RESID 426 (S): CB 63.905 63.905 63.796 0.109 RESID 426 (S): H 8.928 8.928 8.533 0.395 RESID 427 (F): N 118.541 118.541 127.398 -8.857 RESID 427 (F): HA 4.682 4.682 4.720 -0.038 RESID 427 (F): C 175.190 175.190 174.679 0.511 RESID 427 (F): CA 57.193 57.193 57.370 -0.177 RESID 427 (F): CB 39.421 39.421 41.913 -2.492 RESID 427 (F): H 8.070 8.070 8.686 -0.616 RESID 428 (D): N 119.471 119.471 128.768 -9.297 RESID 428 (D): HA 4.300 4.300 4.128 0.172 RESID 428 (D): C 175.894 175.894 176.441 -0.547 RESID 428 (D): CA 55.753 55.753 54.370 1.383 RESID 428 (D): CB 39.298 39.298 39.740 -0.443 RESID 428 (D): H 9.523 9.523 8.857 0.666 RESID 429 (G): N 104.321 104.321 104.089 0.232 RESID 429 (G): C 173.634 173.634 174.259 -0.625 RESID 429 (G): CA 45.734 45.734 45.022 0.712 RESID 429 (G): H 8.528 8.528 8.302 0.226 RESID 430 (E): N 118.392 118.392 119.834 -1.442 RESID 430 (E): HA 4.457 4.457 4.691 -0.234 RESID 430 (E): C 174.108 174.108 175.343 -1.235 RESID 430 (E): CA 54.264 54.264 54.286 -0.022 RESID 430 (E): CB 34.191 34.191 31.362 2.829 RESID 430 (E): H 7.376 7.376 7.673 -0.297 RESID 431 (T): N 116.177 116.177 116.072 0.105 RESID 431 (T): HA 4.285 4.285 5.095 -0.810 RESID 431 (T): C 173.086 173.086 173.932 -0.846 RESID 431 (T): CA 62.344 62.344 60.886 1.458 RESID 431 (T): CB 69.472 69.472 69.784 -0.312 RESID 431 (T): H 8.245 8.245 8.461 -0.216 RESID 432 (H): N 126.549 126.549 127.944 -1.395 RESID 432 (H): HA 4.483 4.483 5.011 -0.528 RESID 432 (H): C 173.522 173.522 173.349 0.173 RESID 432 (H): CA 54.649 54.649 54.358 0.291 RESID 432 (H): CB 32.778 32.778 32.824 -0.046 RESID 432 (H): H 8.786 8.786 8.830 -0.044 RESID 433 (S): N 115.502 115.502 119.936 -4.434 RESID 433 (S): HA 5.766 5.766 5.611 0.155 RESID 433 (S): C 173.435 173.435 173.162 0.273 RESID 433 (S): CA 57.375 57.375 56.325 1.050 RESID 433 (S): CB 66.281 66.281 65.781 0.500 RESID 433 (S): H 8.630 8.630 8.492 0.138 RESID 434 (I): N 121.303 121.303 116.449 4.854 RESID 434 (I): HA 4.510 4.510 4.655 -0.145 RESID 434 (I): C 173.238 173.238 173.786 -0.548 RESID 434 (I): CA 59.345 59.345 59.045 0.300 RESID 434 (I): CB 43.489 43.489 41.144 2.345 RESID 434 (I): H 9.067 9.067 8.813 0.254 RESID 435 (Q): N 119.719 119.719 118.085 1.634 RESID 435 (Q): HA 4.764 4.764 5.183 -0.419 RESID 435 (Q): C 176.584 176.584 175.545 1.039 RESID 435 (Q): CA 54.171 54.171 54.368 -0.197 RESID 435 (Q): CB 30.372 30.372 31.784 -1.412 RESID 435 (Q): H 8.135 8.135 8.272 -0.137 RESID 436 (L): N 121.731 121.731 122.367 -0.636 RESID 436 (L): HA 4.161 4.161 4.864 -0.703 RESID 436 (L): CA 52.717 52.717 51.597 1.120 RESID 436 (L): CB 40.260 40.260 43.619 -3.359 RESID 436 (L): H 8.756 8.756 8.714 0.042 RESID 437 (P): HA 4.472 4.472 4.616 -0.144 RESID 437 (P): CA 61.389 61.389 60.915 0.474 RESID 437 (P): CB 30.180 30.180 31.216 -1.036 RESID 438 (P): HA 4.117 4.117 4.481 -0.364 RESID 438 (P): C 176.051 176.051 175.970 0.081 RESID 438 (P): CA 62.915 62.915 62.478 0.437 RESID 438 (P): CB 30.753 30.753 32.173 -1.420 RESID 439 (V): N 121.526 121.526 118.730 2.796 RESID 439 (V): HA 3.931 3.931 4.263 -0.332 RESID 439 (V): CA 61.197 61.197 59.642 1.555 RESID 439 (V): CB 34.106 34.106 35.079 -0.973 RESID 439 (V): H 7.940 7.940 7.819 0.120 RESID 440 (N): HA 4.788 4.788 4.821 -0.033 RESID 440 (N): C 174.227 174.227 173.813 0.414 RESID 440 (N): CA 52.810 52.810 52.942 -0.132 RESID 440 (N): CB 40.085 40.085 40.342 -0.257 RESID 441 (S): N 111.640 111.640 115.538 -3.898 RESID 441 (S): HA 4.811 4.811 4.755 0.056 RESID 441 (S): C 173.989 173.989 173.956 0.033 RESID 441 (S): CA 56.309 56.309 57.512 -1.203 RESID 441 (S): CB 66.096 66.096 65.381 0.715 RESID 441 (S): H 7.356 7.356 7.741 -0.385 RESID 442 (A): N 126.621 126.621 127.391 -0.770 RESID 442 (A): HA 3.750 3.750 4.191 -0.441 RESID 442 (A): C 178.819 178.819 179.308 -0.489 RESID 442 (A): CA 55.781 55.781 55.259 0.522 RESID 442 (A): CB 17.984 17.984 18.579 -0.595 RESID 442 (A): H 9.007 9.007 8.957 0.049 RESID 443 (S): N 112.044 112.044 113.473 -1.429 RESID 443 (S): HA 4.024 4.024 4.330 -0.306 RESID 443 (S): C 177.346 177.346 176.160 1.186 RESID 443 (S): CA 61.536 61.536 61.138 0.398 RESID 443 (S): CB 61.888 61.888 62.839 -0.951 RESID 443 (S): H 8.535 8.535 8.457 0.078 RESID 444 (F): N 121.807 121.807 122.369 -0.562 RESID 444 (F): HA 4.197 4.197 4.478 -0.281 RESID 444 (F): C 177.999 177.999 176.231 1.768 RESID 444 (F): CA 61.065 61.065 59.463 1.602 RESID 444 (F): CB 39.127 39.127 39.369 -0.242 RESID 444 (F): H 7.765 7.765 7.822 -0.057 RESID 445 (A): N 121.823 121.823 124.268 -2.445 RESID 445 (A): HA 3.808 3.808 4.030 -0.222 RESID 445 (A): C 178.449 178.449 179.194 -0.745 RESID 445 (A): CA 55.452 55.452 55.378 0.074 RESID 445 (A): CB 18.226 18.226 18.239 -0.013 RESID 445 (A): H 7.819 7.819 7.765 0.054 RESID 446 (L): N 116.706 116.706 117.663 -0.957 RESID 446 (L): HA 3.948 3.948 4.003 -0.055 RESID 446 (L): C 179.665 179.665 179.178 0.487 RESID 446 (L): CA 57.702 57.702 57.209 0.493 RESID 446 (L): CB 40.517 40.517 41.539 -1.022 RESID 446 (L): H 8.349 8.349 7.632 0.717 RESID 447 (R): N 121.262 121.262 118.862 2.400 RESID 447 (R): HA 4.037 4.037 3.772 0.265 RESID 447 (R): C 178.344 178.344 178.057 0.287 RESID 447 (R): CA 59.089 59.089 59.458 -0.368 RESID 447 (R): CB 30.070 30.070 29.779 0.291 RESID 447 (R): H 7.861 7.861 7.521 0.340 RESID 448 (F): N 121.152 121.152 119.547 1.605 RESID 448 (F): HA 3.832 3.832 4.255 -0.423 RESID 448 (F): C 179.049 179.049 177.618 1.431 RESID 448 (F): CA 62.009 62.009 61.640 0.369 RESID 448 (F): CB 38.523 38.523 39.489 -0.966 RESID 448 (F): H 8.288 8.288 7.917 0.371 RESID 449 (L): N 119.715 119.715 115.376 4.339 RESID 449 (L): HA 3.995 3.995 4.649 -0.654 RESID 449 (L): C 178.491 178.491 178.627 -0.136 RESID 449 (L): CA 57.757 57.757 56.747 1.010 RESID 449 (L): CB 41.865 41.865 40.722 1.143 RESID 449 (L): H 8.304 8.304 7.593 0.711 RESID 450 (E): N 122.098 122.098 123.046 -0.948 RESID 450 (E): HA 3.943 3.943 4.081 -0.138 RESID 450 (E): C 179.460 179.460 179.240 0.220 RESID 450 (E): CA 59.762 59.762 59.757 0.005 RESID 450 (E): CB 29.477 29.477 29.018 0.459 RESID 450 (E): H 8.488 8.488 8.088 0.400 RESID 451 (N): N 118.672 118.672 117.173 1.499 RESID 451 (N): HA 4.322 4.322 4.393 -0.071 RESID 451 (N): C 177.302 177.302 177.190 0.112 RESID 451 (N): CA 56.468 56.468 55.932 0.535 RESID 451 (N): CB 38.152 38.152 38.539 -0.387 RESID 451 (N): H 7.901 7.901 7.692 0.209 RESID 452 (F): N 123.458 123.458 120.763 2.695 RESID 452 (F): HA 4.230 4.230 4.385 -0.155 RESID 452 (F): C 177.395 177.395 176.856 0.539 RESID 452 (F): CA 60.047 60.047 60.596 -0.549 RESID 452 (F): CB 39.763 39.763 39.261 0.502 RESID 452 (F): H 8.269 8.269 7.731 0.538 RESID 453 (C): N 115.813 115.813 118.013 -2.200 RESID 453 (C): HA 3.728 3.728 3.983 -0.255 RESID 453 (C): C 176.686 176.686 176.627 0.059 RESID 453 (C): CA 63.924 63.924 59.727 4.197 RESID 453 (C): CB 26.763 26.763 26.666 0.097 RESID 453 (C): H 8.772 8.772 8.525 0.247 RESID 454 (H): N 118.967 118.967 121.069 -2.102 RESID 454 (H): HA 4.371 4.371 4.267 0.104 RESID 454 (H): C 179.794 179.794 177.094 2.700 RESID 454 (H): CA 59.346 59.346 60.181 -0.835 RESID 454 (H): CB 28.410 28.410 30.002 -1.592 RESID 454 (H): H 8.104 8.104 7.774 0.330 RESID 455 (S): N 119.235 119.235 114.891 4.344 RESID 455 (S): C 173.964 173.964 175.246 -1.282 RESID 455 (S): CB 62.099 62.099 63.238 -1.139 RESID 455 (S): H 8.061 8.061 7.574 0.487 RESID 456 (L): N 117.677 117.677 117.037 0.640 RESID 456 (L): HA 3.668 3.668 3.970 -0.302 RESID 456 (L): C 175.180 175.180 176.731 -1.551 RESID 456 (L): CA 54.884 54.884 55.244 -0.360 RESID 456 (L): CB 42.982 42.982 41.975 1.007 RESID 456 (L): H 7.059 7.059 7.079 -0.020 RESID 457 (Q): N 113.249 113.249 111.520 1.729 RESID 457 (Q): HA 3.794 3.794 3.797 -0.003 RESID 457 (Q): C 174.008 174.008 174.700 -0.692 RESID 457 (Q): CA 56.859 56.859 56.714 0.145 RESID 457 (Q): CB 26.526 26.526 26.174 0.352 RESID 457 (Q): H 7.571 7.571 7.502 0.069 RESID 458 (C): N 114.503 114.503 117.353 -2.850 RESID 458 (C): HA 4.775 4.775 4.405 0.370 RESID 458 (C): C 174.218 174.218 173.778 0.440 RESID 458 (C): CA 54.632 54.632 57.398 -2.765 RESID 458 (C): CB 28.596 28.596 29.249 -0.653 RESID 458 (C): H 8.131 8.131 7.587 0.544 RESID 459 (D): N 118.622 118.622 123.935 -5.313 RESID 459 (D): HA 4.212 4.212 4.723 -0.511 RESID 459 (D): C 175.727 175.727 174.870 0.857 RESID 459 (D): CA 56.014 56.014 53.591 2.423 RESID 459 (D): CB 41.918 41.918 43.973 -2.055 RESID 459 (D): H 8.280 8.280 7.943 0.337 RESID 460 (N): N 116.738 116.738 116.253 0.485 RESID 460 (N): HA 4.657 4.657 4.339 0.318 RESID 460 (N): C 173.921 173.921 175.093 -1.172 RESID 460 (N): CA 53.453 53.453 54.925 -1.472 RESID 460 (N): CB 38.186 38.186 37.837 0.349 RESID 460 (N): H 8.851 8.851 8.953 -0.102 RESID 461 (L): N 118.177 118.177 119.174 -0.997 RESID 461 (L): HA 4.172 4.172 4.678 -0.506 RESID 461 (L): C 174.707 174.707 175.980 -1.273 RESID 461 (L): CA 57.495 57.495 56.591 0.904 RESID 461 (L): CB 44.484 44.484 42.911 1.573 RESID 461 (L): H 7.823 7.823 8.269 -0.446 RESID 462 (L): N 112.916 112.916 111.483 1.433 RESID 462 (L): HA 5.754 5.754 5.201 0.553 RESID 462 (L): C 177.350 177.350 175.182 2.168 RESID 462 (L): CA 52.335 52.335 53.275 -0.940 RESID 462 (L): CB 44.914 44.914 45.217 -0.303 RESID 462 (L): H 7.537 7.537 7.489 0.048 RESID 463 (S): N 113.745 113.745 112.929 0.816 RESID 463 (S): HA 4.683 4.683 4.590 0.094 RESID 463 (S): C 173.358 173.358 174.409 -1.051 RESID 463 (S): CA 56.643 56.643 58.348 -1.705 RESID 463 (S): CB 65.490 65.490 66.110 -0.620 RESID 463 (S): H 8.533 8.533 8.034 0.499 RESID 464 (S): N 120.184 120.184 117.698 2.486 RESID 464 (S): HA 4.915 4.915 4.633 0.282 RESID 464 (S): C 173.149 173.149 174.129 -0.980 RESID 464 (S): CA 59.481 59.481 59.010 0.471 RESID 464 (S): CB 63.716 63.716 63.124 0.592 RESID 464 (S): H 8.763 8.763 8.859 -0.096 RESID 465 (Q): N 121.923 121.923 120.875 1.048 RESID 465 (Q): HA 4.516 4.516 4.756 -0.240 RESID 465 (Q): CA 52.438 52.438 52.943 -0.505 RESID 465 (Q): CB 29.992 29.992 28.132 1.860 RESID 465 (Q): H 8.197 8.197 7.935 0.262 RESID 466 (P): HA 3.153 3.153 4.619 -1.466 RESID 466 (P): C 176.898 176.898 177.467 -0.569 RESID 466 (P): CA 62.110 62.110 62.295 -0.185 RESID 466 (P): CB 31.890 31.890 32.620 -0.730 RESID 467 (F): N 120.533 120.533 118.280 2.253 RESID 467 (F): HA 4.175 4.175 4.228 -0.053 RESID 467 (F): C 175.453 175.453 176.466 -1.013 RESID 467 (F): CA 58.881 58.881 60.361 -1.480 RESID 467 (F): CB 39.737 39.737 38.430 1.307 RESID 467 (F): H 8.466 8.466 8.607 -0.141 N HA C CA CB H RESID 353 (M): -0.309 -0.870 ----- 1.174 -2.127 0.286 RESID 354 (M): ----- -0.322 0.578 0.317 -0.184 ----- RESID 355 (S): 4.213 -0.016 -0.612 0.386 -0.115 -0.220 RESID 356 (T): 1.697 -0.459 -0.259 -0.183 0.139 -0.085 RESID 357 (V): 0.181 -0.033 -2.125 -0.097 0.261 -0.041 RESID 358 (C): 6.461 -0.280 -1.807 -0.125 -0.052 -0.263 RESID 359 (V): 6.974 -0.132 -0.132 1.281 1.912 -0.117 RESID 360 (Y): 5.032 -0.186 -1.123 2.018 1.536 1.042 RESID 361 (V): -6.833 0.433 -0.517 -1.668 3.584 -0.173 RESID 362 (N): -0.034 -0.859 -0.682 -0.597 -2.540 1.007 RESID 363 (K): -2.984 -0.441 -0.654 -0.255 -0.358 -0.101 RESID 364 (H): -2.859 0.134 -0.998 -2.512 -0.384 -0.316 RESID 365 (G): 0.295 ----- 8.964 0.262 ----- -0.409 RESID 366 (N): -1.036 0.239 -1.136 -0.704 -0.631 -0.042 RESID 367 (F): -0.676 0.149 -0.052 -3.502 -0.813 0.138 RESID 368 (G): 1.297 ----- ----- 0.358 ----- 0.138 RESID 369 (P): ----- -0.305 1.098 0.316 0.926 ----- RESID 370 (H): -2.376 0.351 2.048 -2.286 2.302 1.515 RESID 371 (L): 0.702 0.023 -0.972 0.363 0.349 -1.095 RESID 372 (D): -2.810 -0.103 ----- -1.553 -1.288 0.418 RESID 373 (P): ----- 0.006 0.122 0.117 1.185 ----- RESID 374 (K): -3.743 -0.197 0.198 0.106 0.028 0.095 RESID 375 (R): -2.912 -0.002 0.845 -0.746 0.626 -0.971 RESID 376 (I): 3.913 -0.324 0.798 -1.182 -2.035 -0.185 RESID 377 (Q): -2.455 -0.463 -0.885 0.370 -0.088 -0.051 RESID 378 (Q): -1.732 -0.174 -0.019 -0.220 0.396 -0.644 RESID 379 (L): -0.115 -0.149 ----- 0.605 -0.092 0.155 RESID 380 (P): ----- -0.294 -2.565 0.394 -0.775 ----- RESID 381 (D): -1.737 -0.147 0.687 0.994 0.257 -0.427 RESID 382 (H): -2.324 0.240 -1.676 -0.184 -0.103 -0.213 RESID 383 (F): -3.358 -0.283 0.330 0.126 3.243 0.935 RESID 384 (G): -1.128 ----- ----- -0.924 ----- 0.478 RESID 385 (P): ----- -0.082 0.456 -1.538 1.993 ----- RESID 386 (G): 1.616 ----- ----- 0.427 ----- -0.150 RESID 387 (P): ----- -0.316 1.841 0.774 0.142 ----- RESID 388 (V): -2.555 -0.246 -1.928 0.151 -0.827 -0.067 RESID 389 (N): -1.661 -0.422 -1.797 0.525 -0.932 -0.074 RESID 390 (V): 0.126 -0.124 -0.363 -0.391 0.866 -0.634 RESID 391 (V): 0.071 -0.309 -1.020 1.003 0.439 -0.168 RESID 392 (L): 0.344 -0.469 -0.674 0.415 0.498 0.835 RESID 393 (R): -2.682 -0.641 -1.174 1.050 -0.835 -0.366 RESID 394 (R): -3.486 -0.221 1.610 2.133 1.917 0.044 RESID 395 (I): -0.590 -1.207 -0.852 1.142 1.238 1.011 RESID 396 (V): 1.938 -0.468 -0.417 0.902 0.013 0.456 RESID 397 (Q): 0.357 -0.383 -0.951 -0.229 1.389 0.471 RESID 398 (A): -3.125 0.105 0.742 0.420 -0.393 0.106 RESID 399 (C): -0.548 -0.353 -0.265 2.048 0.074 -0.043 RESID 400 (V): -1.581 -0.354 1.178 0.404 0.170 -0.100 RESID 401 (D): 0.639 -0.018 -0.266 -0.419 -0.979 0.756 RESID 402 (C): -2.695 -0.137 -2.266 -0.454 1.303 -0.066 RESID 403 (A): 0.719 -0.364 1.628 0.994 1.006 -0.024 RESID 404 (L): -0.331 -0.316 ----- 2.869 0.070 0.205 RESID 405 (E): ----- 0.486 -1.806 -2.150 1.418 ----- RESID 406 (T): 7.252 -0.518 -1.358 1.894 0.264 -0.287 RESID 407 (K): -1.279 -1.742 0.001 0.401 1.004 -0.167 RESID 408 (T): 0.349 -0.850 -1.810 0.377 -1.245 -0.461 RESID 409 (V): -4.012 -0.640 -1.151 0.493 0.264 -1.162 RESID 410 (F): -1.986 -0.850 0.401 3.302 1.119 -0.500 RESID 411 (G): -4.876 ----- -0.302 0.442 ----- -0.468 RESID 412 (Y): -0.508 -0.148 0.968 0.985 -1.485 -0.193 RESID 413 (L): 5.125 -0.571 0.222 0.331 -1.751 0.106 RESID 414 (K): 2.460 -0.009 ----- 0.155 0.441 0.365 RESID 415 (P): ----- -0.336 0.155 1.386 0.455 ----- RESID 416 (D): -2.999 -0.139 -0.086 -0.325 0.063 -0.392 RESID 417 (N): -2.343 -0.044 0.245 0.522 1.638 0.170 RESID 418 (R): -0.305 -0.032 -0.765 0.681 1.209 0.230 RESID 419 (G): 2.865 ----- 0.472 0.930 ----- 0.423 RESID 420 (G): 0.855 ----- -0.683 -0.788 ----- 0.021 RESID 421 (E): -2.886 -0.487 -0.161 -0.713 0.714 0.241 RESID 422 (V): -0.886 -0.375 0.249 0.814 -0.717 -0.081 RESID 423 (I): -0.041 -0.164 -0.029 -1.632 -1.976 0.695 RESID 424 (T): 0.513 0.477 0.678 -0.409 1.541 0.469 RESID 425 (A): -1.626 -0.151 0.225 0.431 1.452 0.277 RESID 426 (S): 1.383 -0.133 0.151 -1.016 0.109 0.395 RESID 427 (F): -8.857 -0.038 0.511 -0.177 -2.492 -0.616 RESID 428 (D): -9.297 0.172 -0.547 1.383 -0.443 0.666 RESID 429 (G): 0.232 ----- -0.625 0.712 ----- 0.226 RESID 430 (E): -1.442 -0.234 -1.235 -0.022 2.829 -0.297 RESID 431 (T): 0.105 -0.810 -0.846 1.458 -0.312 -0.216 RESID 432 (H): -1.395 -0.528 0.173 0.291 -0.046 -0.044 RESID 433 (S): -4.434 0.155 0.273 1.050 0.500 0.138 RESID 434 (I): 4.854 -0.145 -0.548 0.300 2.345 0.254 RESID 435 (Q): 1.634 -0.419 1.039 -0.197 -1.412 -0.137 RESID 436 (L): -0.636 -0.703 ----- 1.120 -3.359 0.042 RESID 437 (P): ----- -0.144 ----- 0.474 -1.036 ----- RESID 438 (P): ----- -0.364 0.081 0.437 -1.420 ----- RESID 439 (V): 2.796 -0.332 ----- 1.555 -0.973 0.120 RESID 440 (N): ----- -0.033 0.414 -0.132 -0.257 ----- RESID 441 (S): -3.898 0.056 0.033 -1.203 0.715 -0.385 RESID 442 (A): -0.770 -0.441 -0.489 0.522 -0.595 0.049 RESID 443 (S): -1.429 -0.306 1.186 0.398 -0.951 0.078 RESID 444 (F): -0.562 -0.281 1.768 1.602 -0.242 -0.057 RESID 445 (A): -2.445 -0.222 -0.745 0.074 -0.013 0.054 RESID 446 (L): -0.957 -0.055 0.487 0.493 -1.022 0.717 RESID 447 (R): 2.400 0.265 0.287 -0.368 0.291 0.340 RESID 448 (F): 1.605 -0.423 1.431 0.369 -0.966 0.371 RESID 449 (L): 4.339 -0.654 -0.136 1.010 1.143 0.711 RESID 450 (E): -0.948 -0.138 0.220 0.005 0.459 0.400 RESID 451 (N): 1.499 -0.071 0.112 0.535 -0.387 0.209 RESID 452 (F): 2.695 -0.155 0.539 -0.549 0.502 0.538 RESID 453 (C): -2.200 -0.255 0.059 4.197 0.097 0.247 RESID 454 (H): -2.102 0.104 2.700 -0.835 -1.592 0.330 RESID 455 (S): 4.344 ----- -1.282 ----- -1.139 0.487 RESID 456 (L): 0.640 -0.302 -1.551 -0.360 1.007 -0.020 RESID 457 (Q): 1.729 -0.003 -0.692 0.145 0.352 0.069 RESID 458 (C): -2.850 0.370 0.440 -2.765 -0.653 0.544 RESID 459 (D): -5.313 -0.511 0.857 2.423 -2.055 0.337 RESID 460 (N): 0.485 0.318 -1.172 -1.472 0.349 -0.102 RESID 461 (L): -0.997 -0.506 -1.273 0.904 1.573 -0.446 RESID 462 (L): 1.433 0.553 2.168 -0.940 -0.303 0.048 RESID 463 (S): 0.816 0.094 -1.051 -1.705 -0.620 0.499 RESID 464 (S): 2.486 0.282 -0.980 0.471 0.592 -0.096 RESID 465 (Q): 1.048 -0.240 ----- -0.505 1.860 0.262 RESID 466 (P): ----- -1.466 -0.569 -0.185 -0.730 ----- RESID 467 (F): 2.253 -0.053 -1.013 -1.480 1.307 -0.141 DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 103 Average Difference: 0.371 +/- 2.913 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 123 Average Difference: 0.219 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.352 ppm Count: 104 Average Difference: 0.084 +/- 1.356 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 115 Average Difference: -0.174 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 108 Average Difference: -0.111 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 103 Average Difference: -0.077 +/- 0.443 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.282 0.241 RESID 352 (H): C 175.278 175.278 174.573 0.705 RESID 352 (H): CA 56.560 56.560 57.471 -0.911 RESID 352 (H): CB 30.832 30.832 28.278 2.554 RESID 353 (M): N 121.809 121.809 115.493 6.316 RESID 353 (M): HA 3.712 3.712 4.586 -0.874 RESID 353 (M): CA 55.533 55.533 56.458 -0.925 RESID 353 (M): CB 32.769 32.769 33.222 -0.453 RESID 353 (M): H 8.237 8.237 7.908 0.329 RESID 354 (M): HA 4.566 4.566 4.919 -0.353 RESID 354 (M): C 176.111 176.111 175.175 0.936 RESID 354 (M): CA 55.274 55.274 53.355 1.919 RESID 354 (M): CB 32.729 32.729 34.934 -2.205 RESID 355 (S): N 118.671 118.671 113.639 5.032 RESID 355 (S): HA 4.464 4.464 4.542 -0.078 RESID 355 (S): C 173.575 173.575 173.755 -0.180 RESID 355 (S): CA 58.925 58.925 57.814 1.111 RESID 355 (S): CB 64.029 64.029 64.179 -0.150 RESID 355 (S): H 8.302 8.302 8.585 -0.283 RESID 356 (T): N 115.456 115.456 113.004 2.452 RESID 356 (T): HA 4.834 4.834 5.234 -0.400 RESID 356 (T): C 173.087 173.087 173.576 -0.489 RESID 356 (T): CA 60.303 60.303 60.746 -0.443 RESID 356 (T): CB 72.009 72.009 71.925 0.084 RESID 356 (T): H 8.011 8.011 8.134 -0.123 RESID 357 (V): N 117.923 117.923 117.795 0.128 RESID 357 (V): HA 4.481 4.481 4.737 -0.256 RESID 357 (V): C 171.401 171.401 174.397 -2.996 RESID 357 (V): CA 60.284 60.284 60.308 -0.024 RESID 357 (V): CB 35.849 35.849 35.810 0.039 RESID 357 (V): H 8.562 8.562 8.424 0.138 RESID 358 (C): N 125.284 125.284 121.765 3.519 RESID 358 (C): HA 4.976 4.976 4.632 0.344 RESID 358 (C): C 172.572 172.572 173.997 -1.425 RESID 358 (C): CA 57.114 57.114 56.678 0.436 RESID 358 (C): CB 29.140 29.140 27.215 1.925 RESID 358 (C): H 7.865 7.865 8.644 -0.779 RESID 359 (V): N 125.792 125.792 124.379 1.413 RESID 359 (V): HA 4.355 4.355 4.231 0.124 RESID 359 (V): C 173.812 173.812 174.741 -0.929 RESID 359 (V): CA 60.846 60.846 61.117 -0.271 RESID 359 (V): CB 35.405 35.405 33.820 1.585 RESID 359 (V): H 8.481 8.481 8.465 0.016 RESID 360 (Y): N 127.355 127.355 122.984 4.371 RESID 360 (Y): HA 4.629 4.629 4.928 -0.299 RESID 360 (Y): C 174.724 174.724 175.224 -0.500 RESID 360 (Y): CA 58.565 58.565 56.499 2.066 RESID 360 (Y): CB 40.074 40.074 39.877 0.197 RESID 360 (Y): H 9.475 9.475 8.567 0.908 RESID 361 (V): N 120.276 120.276 126.182 -5.906 RESID 361 (V): HA 4.631 4.631 4.196 0.435 RESID 361 (V): C 175.388 175.388 175.846 -0.458 RESID 361 (V): CA 60.913 60.913 62.737 -1.824 RESID 361 (V): CB 34.079 34.079 31.544 2.535 RESID 361 (V): H 7.988 7.988 7.966 0.022 RESID 362 (N): N 126.964 126.964 127.647 -0.683 RESID 362 (N): HA 4.017 4.017 5.187 -1.170 RESID 362 (N): C 175.159 175.159 175.980 -0.821 RESID 362 (N): CA 51.243 51.243 51.308 -0.065 RESID 362 (N): CB 36.264 36.264 38.122 -1.858 RESID 362 (N): H 9.161 9.161 8.395 0.766 RESID 363 (K): N 123.352 123.352 125.696 -2.344 RESID 363 (K): HA 3.870 3.870 4.251 -0.381 RESID 363 (K): C 176.047 176.047 177.099 -1.052 RESID 363 (K): CA 57.107 57.107 57.802 -0.695 RESID 363 (K): CB 31.373 31.373 31.818 -0.445 RESID 363 (K): H 8.314 8.314 8.269 0.045 RESID 364 (H): N 116.075 116.075 118.755 -2.680 RESID 364 (H): HA 4.689 4.689 4.500 0.189 RESID 364 (H): C 174.715 174.715 175.866 -1.151 RESID 364 (H): CA 55.012 55.012 57.526 -2.514 RESID 364 (H): CB 29.891 29.891 29.994 -0.103 RESID 364 (H): H 7.570 7.570 7.925 -0.355 RESID 365 (G): N 108.156 108.156 108.071 0.085 RESID 365 (G): C 182.453 182.453 173.653 8.800 RESID 365 (G): CA 44.529 44.529 44.565 -0.036 RESID 365 (G): H 6.994 6.994 7.600 -0.606 RESID 366 (N): N 116.480 116.480 118.772 -2.292 RESID 366 (N): HA 4.346 4.346 4.303 0.043 RESID 366 (N): C 175.230 175.230 175.651 -0.421 RESID 366 (N): CA 52.012 52.012 51.797 0.215 RESID 366 (N): CB 38.691 38.691 39.906 -1.215 RESID 366 (N): H 7.784 7.784 7.945 -0.161 RESID 367 (F): N 122.388 122.388 122.218 0.170 RESID 367 (F): HA 4.516 4.516 4.391 0.125 RESID 367 (F): C 175.900 175.900 175.723 0.177 RESID 367 (F): CA 56.533 56.533 60.139 -3.606 RESID 367 (F): CB 38.597 38.597 39.270 -0.673 RESID 367 (F): H 8.008 8.008 8.123 -0.115 RESID 368 (G): N 104.827 104.827 103.695 1.132 RESID 368 (G): CA 45.856 45.856 45.799 0.057 RESID 368 (G): H 7.876 7.876 7.739 0.137 RESID 369 (P): HA 4.287 4.287 4.672 -0.385 RESID 369 (P): C 177.708 177.708 176.550 1.158 RESID 369 (P): CA 63.706 63.706 63.041 0.665 RESID 369 (P): CB 32.371 32.371 31.091 1.280 RESID 370 (H): N 115.028 115.028 117.537 -2.509 RESID 370 (H): HA 4.824 4.824 4.426 0.398 RESID 370 (H): C 176.449 176.449 174.873 1.576 RESID 370 (H): CA 56.534 56.534 58.683 -2.149 RESID 370 (H): CB 32.481 32.481 29.890 2.591 RESID 370 (H): H 9.004 9.004 7.509 1.495 RESID 371 (L): N 118.831 118.831 117.535 1.296 RESID 371 (L): HA 4.600 4.600 4.515 0.085 RESID 371 (L): C 174.200 174.200 175.162 -0.962 RESID 371 (L): CA 53.438 53.438 53.020 0.417 RESID 371 (L): CB 44.013 44.013 44.427 -0.414 RESID 371 (L): H 6.418 6.418 7.518 -1.100 RESID 372 (D): N 121.305 121.305 123.445 -2.140 RESID 372 (D): HA 4.542 4.542 4.647 -0.105 RESID 372 (D): CA 50.994 50.994 52.655 -1.661 RESID 372 (D): CB 42.051 42.051 43.231 -1.180 RESID 372 (D): H 8.647 8.647 8.505 0.142 RESID 373 (P): HA 3.676 3.676 3.753 -0.077 RESID 373 (P): C 178.307 178.307 177.689 0.618 RESID 373 (P): CA 65.051 65.051 64.524 0.527 RESID 373 (P): CB 32.584 32.584 31.297 1.287 RESID 374 (K): N 114.433 114.433 118.082 -3.649 RESID 374 (K): HA 3.876 3.876 4.215 -0.339 RESID 374 (K): C 179.536 179.536 179.180 0.356 RESID 374 (K): CA 58.895 58.895 58.328 0.567 RESID 374 (K): CB 31.988 31.988 32.255 -0.267 RESID 374 (K): H 7.822 7.822 7.742 0.080 RESID 375 (R): N 116.776 116.776 120.772 -3.996 RESID 375 (R): HA 4.071 4.071 4.101 -0.030 RESID 375 (R): C 179.533 179.533 178.792 0.741 RESID 375 (R): CA 58.171 58.171 59.353 -1.182 RESID 375 (R): CB 30.703 30.703 30.195 0.508 RESID 375 (R): H 6.934 6.934 8.082 -1.148 RESID 376 (I): N 122.312 122.312 117.277 5.035 RESID 376 (I): HA 3.608 3.608 3.989 -0.381 RESID 376 (I): C 178.165 178.165 176.666 1.499 RESID 376 (I): CA 62.301 62.301 63.414 -1.113 RESID 376 (I): CB 35.290 35.290 37.459 -2.169 RESID 376 (I): H 7.859 7.859 7.961 -0.102 RESID 377 (Q): N 113.627 113.627 115.749 -2.122 RESID 377 (Q): HA 3.675 3.675 4.328 -0.653 RESID 377 (Q): C 176.527 176.527 178.551 -2.024 RESID 377 (Q): CA 58.008 58.008 57.027 0.981 RESID 377 (Q): CB 28.114 28.114 29.040 -0.926 RESID 377 (Q): H 7.436 7.436 7.563 -0.127 RESID 378 (Q): N 113.878 113.878 118.299 -4.421 RESID 378 (Q): HA 4.151 4.151 4.167 -0.016 RESID 378 (Q): C 176.485 176.485 177.294 -0.809 RESID 378 (Q): CA 55.275 55.275 56.745 -1.470 RESID 378 (Q): CB 29.305 29.305 28.854 0.451 RESID 378 (Q): H 6.911 6.911 7.568 -0.657 RESID 379 (L): N 120.809 120.809 118.459 2.350 RESID 379 (L): HA 4.209 4.209 4.669 -0.460 RESID 379 (L): CA 54.029 54.029 52.582 1.447 RESID 379 (L): CB 40.701 40.701 40.313 0.388 RESID 379 (L): H 7.368 7.368 7.678 -0.310 RESID 380 (P): HA 4.202 4.202 4.245 -0.043 RESID 380 (P): C 173.563 173.563 176.505 -2.942 RESID 380 (P): CA 62.226 62.226 63.051 -0.825 RESID 380 (P): CB 31.809 31.809 32.580 -0.771 RESID 381 (D): N 114.823 114.823 117.349 -2.526 RESID 381 (D): HA 4.226 4.226 4.746 -0.520 RESID 381 (D): C 176.275 176.275 176.080 0.195 RESID 381 (D): CA 56.506 56.506 55.041 1.465 RESID 381 (D): CB 41.676 41.676 41.430 0.246 RESID 381 (D): H 7.938 7.938 8.573 -0.635 RESID 382 (H): N 109.071 109.071 111.489 -2.418 RESID 382 (H): HA 5.004 5.004 4.714 0.290 RESID 382 (H): C 171.825 171.825 173.186 -1.361 RESID 382 (H): CA 54.485 54.485 55.005 -0.520 RESID 382 (H): CB 31.499 31.499 31.857 -0.357 RESID 382 (H): H 6.907 6.907 7.309 -0.402 RESID 383 (F): N 118.808 118.808 122.094 -3.286 RESID 383 (F): HA 4.416 4.416 4.597 -0.181 RESID 383 (F): C 174.826 174.826 174.622 0.204 RESID 383 (F): CA 56.869 56.869 56.824 0.045 RESID 383 (F): CB 42.487 42.487 40.677 1.810 RESID 383 (F): H 9.270 9.270 8.161 1.109 RESID 384 (G): N 109.983 109.983 110.800 -0.817 RESID 384 (G): CA 43.554 43.554 44.197 -0.643 RESID 384 (G): H 8.620 8.620 8.145 0.475 RESID 385 (P): HA 4.793 4.793 4.951 -0.158 RESID 385 (P): C 176.664 176.664 176.735 -0.071 RESID 385 (P): CA 60.975 60.975 62.376 -1.401 RESID 385 (P): CB 34.365 34.365 31.808 2.557 RESID 386 (G): N 111.540 111.540 111.294 0.246 RESID 386 (G): CA 45.305 45.305 44.485 0.820 RESID 386 (G): H 8.149 8.149 8.226 -0.077 RESID 387 (P): HA 4.560 4.560 4.726 -0.166 RESID 387 (P): C 178.960 178.960 177.377 1.583 RESID 387 (P): CA 62.677 62.677 62.074 0.603 RESID 387 (P): CB 32.718 32.718 32.634 0.084 RESID 388 (V): N 120.620 120.620 123.637 -3.017 RESID 388 (V): HA 3.408 3.408 3.585 -0.177 RESID 388 (V): C 174.968 174.968 176.740 -1.772 RESID 388 (V): CA 66.130 66.130 66.421 -0.291 RESID 388 (V): CB 31.487 31.487 32.224 -0.737 RESID 388 (V): H 8.199 8.199 8.131 0.068 RESID 389 (N): N 115.337 115.337 117.317 -1.980 RESID 389 (N): HA 3.999 3.999 4.249 -0.250 RESID 389 (N): C 175.824 175.824 177.316 -1.492 RESID 389 (N): CA 57.233 57.233 56.670 0.563 RESID 389 (N): CB 37.039 37.039 37.471 -0.432 RESID 389 (N): H 8.482 8.482 8.480 0.002 RESID 390 (V): N 120.067 120.067 119.445 0.622 RESID 390 (V): HA 3.369 3.369 3.604 -0.235 RESID 390 (V): C 177.214 177.214 177.731 -0.517 RESID 390 (V): CA 65.722 65.722 65.608 0.114 RESID 390 (V): CB 32.628 32.628 31.185 1.443 RESID 390 (V): H 6.572 6.572 7.398 -0.826 RESID 391 (V): N 119.134 119.134 119.441 -0.307 RESID 391 (V): HA 3.194 3.194 3.522 -0.328 RESID 391 (V): C 177.129 177.129 178.152 -1.023 RESID 391 (V): CA 67.411 67.411 66.657 0.754 RESID 391 (V): CB 31.914 31.914 31.545 0.369 RESID 391 (V): H 7.999 7.999 8.140 -0.141 RESID 392 (L): N 117.128 117.128 116.923 0.205 RESID 392 (L): HA 3.678 3.678 4.059 -0.381 RESID 392 (L): C 177.318 177.318 178.126 -0.808 RESID 392 (L): CA 58.536 58.536 58.103 0.433 RESID 392 (L): CB 41.671 41.671 40.958 0.713 RESID 392 (L): H 8.138 8.138 7.484 0.654 RESID 393 (R): N 116.738 116.738 119.545 -2.807 RESID 393 (R): HA 3.407 3.407 3.914 -0.507 RESID 393 (R): C 177.184 177.184 178.177 -0.993 RESID 393 (R): CA 59.816 59.816 58.864 0.952 RESID 393 (R): CB 28.695 28.695 29.468 -0.773 RESID 393 (R): H 7.198 7.198 7.703 -0.505 RESID 394 (R): N 115.560 115.560 118.713 -3.153 RESID 394 (R): HA 3.728 3.728 3.848 -0.120 RESID 394 (R): C 179.665 179.665 178.133 1.532 RESID 394 (R): CA 59.877 59.877 57.550 2.327 RESID 394 (R): CB 30.526 30.526 28.940 1.586 RESID 394 (R): H 8.108 8.108 7.804 0.304 RESID 395 (I): N 119.091 119.091 120.170 -1.079 RESID 395 (I): HA 2.757 2.757 3.751 -0.994 RESID 395 (I): C 177.187 177.187 177.848 -0.661 RESID 395 (I): CA 64.340 64.340 63.438 0.902 RESID 395 (I): CB 38.192 38.192 37.064 1.128 RESID 395 (I): H 8.059 8.059 7.144 0.915 RESID 396 (V): N 121.155 121.155 118.820 2.335 RESID 396 (V): HA 3.194 3.194 3.577 -0.383 RESID 396 (V): C 177.735 177.735 178.136 -0.401 RESID 396 (V): CA 67.929 67.929 66.828 1.101 RESID 396 (V): CB 31.160 31.160 31.375 -0.215 RESID 396 (V): H 8.226 8.226 7.678 0.548 RESID 397 (Q): N 118.553 118.553 118.079 0.474 RESID 397 (Q): HA 3.723 3.723 4.089 -0.366 RESID 397 (Q): C 177.242 177.242 178.064 -0.822 RESID 397 (Q): CA 58.448 58.448 58.711 -0.263 RESID 397 (Q): CB 29.590 29.590 28.103 1.487 RESID 397 (Q): H 8.748 8.748 8.349 0.399 RESID 398 (A): N 119.896 119.896 122.875 -2.979 RESID 398 (A): HA 4.215 4.215 4.106 0.109 RESID 398 (A): C 180.149 180.149 179.324 0.825 RESID 398 (A): CA 55.379 55.379 54.924 0.455 RESID 398 (A): CB 18.061 18.061 18.410 -0.349 RESID 398 (A): H 7.853 7.853 7.598 0.255 RESID 399 (C): N 116.259 116.259 116.520 -0.261 RESID 399 (C): HA 3.772 3.772 4.357 -0.585 RESID 399 (C): C 176.862 176.862 176.690 0.172 RESID 399 (C): CA 65.964 65.964 62.608 3.357 RESID 399 (C): CB 27.177 27.177 27.357 -0.180 RESID 399 (C): H 8.032 8.032 7.811 0.221 RESID 400 (V): N 118.686 118.686 119.016 -0.330 RESID 400 (V): HA 3.362 3.362 4.019 -0.657 RESID 400 (V): C 178.997 178.997 177.643 1.354 RESID 400 (V): CA 67.531 67.531 65.823 1.708 RESID 400 (V): CB 31.630 31.630 31.634 -0.004 RESID 400 (V): H 8.009 8.009 8.162 -0.153 RESID 401 (D): N 120.816 120.816 120.691 0.125 RESID 401 (D): HA 4.417 4.417 4.521 -0.104 RESID 401 (D): C 177.829 177.829 177.507 0.322 RESID 401 (D): CA 57.033 57.033 57.164 -0.131 RESID 401 (D): CB 40.100 40.100 41.149 -1.049 RESID 401 (D): H 8.879 8.879 8.101 0.778 RESID 402 (C): N 116.191 116.191 118.325 -2.134 RESID 402 (C): HA 4.212 4.212 4.518 -0.306 RESID 402 (C): C 172.782 172.782 173.759 -0.977 RESID 402 (C): CA 60.279 60.279 58.840 1.439 RESID 402 (C): CB 28.407 28.407 27.634 0.773 RESID 402 (C): H 7.713 7.713 7.734 -0.021 RESID 403 (A): N 123.018 123.018 122.710 0.308 RESID 403 (A): HA 4.282 4.282 4.558 -0.276 RESID 403 (A): C 178.085 178.085 176.805 1.280 RESID 403 (A): CA 53.100 53.100 51.721 1.379 RESID 403 (A): CB 20.886 20.886 19.888 0.998 RESID 403 (A): H 7.418 7.418 7.293 0.125 RESID 404 (L): N 122.923 122.923 124.515 -1.592 RESID 404 (L): HA 4.082 4.082 4.362 -0.280 RESID 404 (L): CA 57.824 57.824 55.127 2.697 RESID 404 (L): CB 42.154 42.154 41.864 0.290 RESID 404 (L): H 8.120 8.120 8.071 0.049 RESID 405 (E): HA 4.563 4.563 4.112 0.451 RESID 405 (E): C 175.383 175.383 177.142 -1.759 RESID 405 (E): CA 54.539 54.539 56.725 -2.187 RESID 405 (E): CB 30.486 30.486 29.045 1.441 RESID 406 (T): N 123.081 123.081 115.394 7.687 RESID 406 (T): HA 3.413 3.413 4.129 -0.716 RESID 406 (T): C 174.765 174.765 175.849 -1.084 RESID 406 (T): CA 67.890 67.890 66.205 1.685 RESID 406 (T): CB 69.280 69.280 68.784 0.495 RESID 406 (T): H 8.453 8.453 8.824 -0.371 RESID 407 (K): N 117.773 117.773 120.006 -2.233 RESID 407 (K): HA 2.393 2.393 4.046 -1.653 RESID 407 (K): C 178.064 178.064 177.889 0.175 RESID 407 (K): CA 59.647 59.647 59.142 0.504 RESID 407 (K): CB 32.572 32.572 31.718 0.854 RESID 407 (K): H 8.608 8.608 8.503 0.105 RESID 408 (T): N 115.442 115.442 114.289 1.153 RESID 408 (T): HA 3.428 3.428 4.363 -0.935 RESID 408 (T): C 175.430 175.430 176.498 -1.068 RESID 408 (T): CA 65.482 65.482 64.883 0.599 RESID 408 (T): CB 68.195 68.195 69.707 -1.512 RESID 408 (T): H 7.126 7.126 7.653 -0.527 RESID 409 (V): N 119.264 119.264 121.800 -2.536 RESID 409 (V): HA 3.366 3.366 4.180 -0.814 RESID 409 (V): C 177.013 177.013 178.544 -1.531 RESID 409 (V): CA 66.921 66.921 66.596 0.325 RESID 409 (V): CB 32.150 32.150 31.733 0.417 RESID 409 (V): H 6.636 6.636 7.760 -1.124 RESID 410 (F): N 118.326 118.326 120.952 -2.626 RESID 410 (F): HA 3.837 3.837 4.405 -0.568 RESID 410 (F): C 177.325 177.325 176.998 0.327 RESID 410 (F): CA 61.442 61.442 59.868 1.574 RESID 410 (F): CB 40.078 40.078 38.987 1.091 RESID 410 (F): H 8.350 8.350 8.697 -0.347 RESID 411 (G): N 102.220 102.220 106.369 -4.149 RESID 411 (G): C 174.461 174.461 175.135 -0.674 RESID 411 (G): CA 45.957 45.957 45.757 0.200 RESID 411 (G): H 7.338 7.338 7.551 -0.213 RESID 412 (Y): N 117.518 117.518 118.323 -0.805 RESID 412 (Y): HA 4.362 4.362 4.364 -0.002 RESID 412 (Y): C 176.330 176.330 175.224 1.106 RESID 412 (Y): CA 59.354 59.354 59.230 0.124 RESID 412 (Y): CB 37.731 37.731 39.027 -1.296 RESID 412 (Y): H 7.304 7.304 7.466 -0.162 RESID 413 (L): N 121.224 121.224 116.355 4.869 RESID 413 (L): HA 4.244 4.244 4.727 -0.483 RESID 413 (L): C 175.509 175.509 175.629 -0.120 RESID 413 (L): CA 53.918 53.918 53.396 0.522 RESID 413 (L): CB 41.568 41.568 41.837 -0.269 RESID 413 (L): H 7.332 7.332 7.236 0.096 RESID 414 (K): N 124.753 124.753 122.994 1.759 RESID 414 (K): HA 4.492 4.492 4.368 0.124 RESID 414 (K): CA 53.283 53.283 53.228 0.055 RESID 414 (K): CB 32.657 32.657 31.702 0.955 RESID 414 (K): H 8.571 8.571 8.117 0.454 RESID 415 (P): HA 4.293 4.293 4.615 -0.322 RESID 415 (P): C 175.988 175.988 176.033 -0.045 RESID 415 (P): CA 63.828 63.828 62.551 1.277 RESID 415 (P): CB 32.447 32.447 32.863 -0.416 RESID 416 (D): N 122.538 122.538 118.268 4.270 RESID 416 (D): HA 4.593 4.593 4.659 -0.066 RESID 416 (D): C 175.522 175.522 175.347 0.175 RESID 416 (D): CA 53.044 53.044 53.637 -0.593 RESID 416 (D): CB 43.178 43.178 44.626 -1.448 RESID 416 (D): H 8.134 8.134 8.001 0.133 RESID 417 (N): N 120.148 120.148 121.134 -0.986 RESID 417 (N): HA 4.706 4.706 4.759 -0.053 RESID 417 (N): C 175.776 175.776 174.919 0.857 RESID 417 (N): CA 53.105 53.105 52.301 0.804 RESID 417 (N): CB 38.952 38.952 37.522 1.430 RESID 417 (N): H 8.985 8.985 8.609 0.376 RESID 418 (R): N 118.912 118.912 119.114 -0.202 RESID 418 (R): HA 4.297 4.297 4.414 -0.117 RESID 418 (R): C 176.089 176.089 177.078 -0.989 RESID 418 (R): CA 56.233 56.233 55.562 0.671 RESID 418 (R): CB 31.657 31.657 30.854 0.803 RESID 418 (R): H 7.893 7.893 7.615 0.278 RESID 419 (G): N 108.419 108.419 106.316 2.103 RESID 419 (G): C 174.846 174.846 174.779 0.067 RESID 419 (G): CA 45.932 45.932 44.994 0.938 RESID 419 (G): H 8.309 8.309 7.789 0.520 RESID 420 (G): N 108.971 108.971 109.676 -0.705 RESID 420 (G): C 172.732 172.732 174.464 -1.732 RESID 420 (G): CA 43.680 43.680 44.290 -0.610 RESID 420 (G): H 8.015 8.015 8.111 -0.096 RESID 421 (E): N 116.748 116.748 120.624 -3.876 RESID 421 (E): HA 3.829 3.829 4.252 -0.423 RESID 421 (E): C 175.535 175.535 175.424 0.111 RESID 421 (E): CA 55.873 55.873 57.207 -1.334 RESID 421 (E): CB 31.224 31.224 30.428 0.796 RESID 421 (E): H 8.377 8.377 8.292 0.085 RESID 422 (V): N 119.246 119.246 119.506 -0.260 RESID 422 (V): HA 4.478 4.478 4.979 -0.501 RESID 422 (V): C 175.544 175.544 175.072 0.472 RESID 422 (V): CA 62.417 62.417 60.834 1.583 RESID 422 (V): CB 33.760 33.760 34.633 -0.873 RESID 422 (V): H 8.257 8.257 8.213 0.044 RESID 423 (I): N 127.788 127.788 127.013 0.775 RESID 423 (I): HA 4.316 4.316 4.496 -0.180 RESID 423 (I): C 175.218 175.218 175.333 -0.115 RESID 423 (I): CA 57.203 57.203 58.503 -1.300 RESID 423 (I): CB 37.669 37.669 39.386 -1.717 RESID 423 (I): H 8.924 8.924 8.456 0.468 RESID 424 (T): N 117.789 117.789 118.020 -0.231 RESID 424 (T): HA 5.574 5.574 5.548 0.026 RESID 424 (T): C 173.765 173.765 173.353 0.412 RESID 424 (T): CA 59.692 59.692 59.913 -0.221 RESID 424 (T): CB 72.495 72.495 71.082 1.413 RESID 424 (T): H 8.920 8.920 8.524 0.396 RESID 425 (A): N 122.011 122.011 124.223 -2.212 RESID 425 (A): HA 4.399 4.399 4.737 -0.338 RESID 425 (A): C 175.323 175.323 174.975 0.348 RESID 425 (A): CA 51.602 51.602 51.913 -0.311 RESID 425 (A): CB 23.187 23.187 22.474 0.713 RESID 425 (A): H 8.481 8.481 8.647 -0.166 RESID 426 (S): N 117.354 117.354 118.940 -1.586 RESID 426 (S): HA 5.205 5.205 5.339 -0.134 RESID 426 (S): C 173.809 173.809 173.659 0.150 RESID 426 (S): CA 56.733 56.733 58.748 -2.015 RESID 426 (S): CB 63.905 63.905 63.662 0.243 RESID 426 (S): H 8.928 8.928 8.601 0.327 RESID 427 (F): N 118.541 118.541 127.422 -8.881 RESID 427 (F): HA 4.682 4.682 4.704 -0.022 RESID 427 (F): C 175.190 175.190 174.732 0.458 RESID 427 (F): CA 57.193 57.193 57.830 -0.637 RESID 427 (F): CB 39.421 39.421 42.621 -3.200 RESID 427 (F): H 8.070 8.070 8.782 -0.712 RESID 428 (D): N 119.471 119.471 126.516 -7.045 RESID 428 (D): HA 4.300 4.300 3.981 0.319 RESID 428 (D): C 175.894 175.894 176.412 -0.518 RESID 428 (D): CA 55.753 55.753 54.362 1.391 RESID 428 (D): CB 39.298 39.298 39.754 -0.456 RESID 428 (D): H 9.523 9.523 8.639 0.884 RESID 429 (G): N 104.321 104.321 103.242 1.079 RESID 429 (G): C 173.634 173.634 174.126 -0.492 RESID 429 (G): CA 45.734 45.734 45.055 0.679 RESID 429 (G): H 8.528 8.528 8.217 0.311 RESID 430 (E): N 118.392 118.392 119.511 -1.119 RESID 430 (E): HA 4.457 4.457 4.624 -0.167 RESID 430 (E): C 174.108 174.108 175.078 -0.970 RESID 430 (E): CA 54.264 54.264 54.117 0.147 RESID 430 (E): CB 34.191 34.191 31.646 2.545 RESID 430 (E): H 7.376 7.376 7.753 -0.377 RESID 431 (T): N 116.177 116.177 115.360 0.817 RESID 431 (T): HA 4.285 4.285 4.398 -0.113 RESID 431 (T): C 173.086 173.086 173.882 -0.796 RESID 431 (T): CA 62.344 62.344 61.286 1.058 RESID 431 (T): CB 69.472 69.472 69.510 -0.038 RESID 431 (T): H 8.245 8.245 8.269 -0.024 RESID 432 (H): N 126.549 126.549 127.457 -0.908 RESID 432 (H): HA 4.483 4.483 4.962 -0.479 RESID 432 (H): C 173.522 173.522 173.547 -0.025 RESID 432 (H): CA 54.649 54.649 54.909 -0.260 RESID 432 (H): CB 32.778 32.778 33.496 -0.718 RESID 432 (H): H 8.786 8.786 8.739 0.047 RESID 433 (S): N 115.502 115.502 117.722 -2.220 RESID 433 (S): HA 5.766 5.766 5.720 0.046 RESID 433 (S): C 173.435 173.435 173.717 -0.282 RESID 433 (S): CA 57.375 57.375 56.931 0.444 RESID 433 (S): CB 66.281 66.281 65.481 0.800 RESID 433 (S): H 8.630 8.630 8.579 0.051 RESID 434 (I): N 121.303 121.303 118.408 2.895 RESID 434 (I): HA 4.510 4.510 4.801 -0.291 RESID 434 (I): C 173.238 173.238 174.490 -1.252 RESID 434 (I): CA 59.345 59.345 59.245 0.100 RESID 434 (I): CB 43.489 43.489 41.589 1.901 RESID 434 (I): H 9.067 9.067 8.953 0.114 RESID 435 (Q): N 119.719 119.719 119.765 -0.046 RESID 435 (Q): HA 4.764 4.764 5.052 -0.288 RESID 435 (Q): C 176.584 176.584 175.582 1.002 RESID 435 (Q): CA 54.171 54.171 54.827 -0.656 RESID 435 (Q): CB 30.372 30.372 31.226 -0.854 RESID 435 (Q): H 8.135 8.135 8.361 -0.226 RESID 436 (L): N 121.731 121.731 122.355 -0.624 RESID 436 (L): HA 4.161 4.161 4.866 -0.705 RESID 436 (L): CA 52.717 52.717 51.334 1.383 RESID 436 (L): CB 40.260 40.260 43.652 -3.392 RESID 436 (L): H 8.756 8.756 8.904 -0.148 RESID 437 (P): HA 4.472 4.472 4.721 -0.249 RESID 437 (P): CA 61.389 61.389 60.645 0.744 RESID 437 (P): CB 30.180 30.180 31.194 -1.014 RESID 438 (P): HA 4.117 4.117 4.700 -0.583 RESID 438 (P): C 176.051 176.051 176.542 -0.491 RESID 438 (P): CA 62.915 62.915 62.077 0.838 RESID 438 (P): CB 30.753 30.753 32.044 -1.291 RESID 439 (V): N 121.526 121.526 121.431 0.095 RESID 439 (V): HA 3.931 3.931 3.982 -0.051 RESID 439 (V): CA 61.197 61.197 60.702 0.495 RESID 439 (V): CB 34.106 34.106 33.059 1.047 RESID 439 (V): H 7.940 7.940 7.774 0.166 RESID 440 (N): HA 4.788 4.788 4.759 0.029 RESID 440 (N): C 174.227 174.227 173.781 0.446 RESID 440 (N): CA 52.810 52.810 52.947 -0.137 RESID 440 (N): CB 40.085 40.085 39.543 0.542 RESID 441 (S): N 111.640 111.640 113.982 -2.342 RESID 441 (S): HA 4.811 4.811 4.769 0.042 RESID 441 (S): C 173.989 173.989 174.284 -0.295 RESID 441 (S): CA 56.309 56.309 55.550 0.759 RESID 441 (S): CB 66.096 66.096 64.808 1.288 RESID 441 (S): H 7.356 7.356 7.705 -0.349 RESID 442 (A): N 126.621 126.621 128.946 -2.325 RESID 442 (A): HA 3.750 3.750 4.244 -0.494 RESID 442 (A): C 178.819 178.819 179.235 -0.416 RESID 442 (A): CA 55.781 55.781 54.836 0.945 RESID 442 (A): CB 17.984 17.984 18.500 -0.516 RESID 442 (A): H 9.007 9.007 9.030 -0.023 RESID 443 (S): N 112.044 112.044 113.997 -1.953 RESID 443 (S): HA 4.024 4.024 4.329 -0.305 RESID 443 (S): C 177.346 177.346 176.297 1.049 RESID 443 (S): CA 61.536 61.536 61.041 0.495 RESID 443 (S): CB 61.888 61.888 63.141 -1.253 RESID 443 (S): H 8.535 8.535 7.745 0.790 RESID 444 (F): N 121.807 121.807 122.748 -0.941 RESID 444 (F): HA 4.197 4.197 4.518 -0.321 RESID 444 (F): C 177.999 177.999 176.599 1.400 RESID 444 (F): CA 61.065 61.065 58.023 3.042 RESID 444 (F): CB 39.127 39.127 38.851 0.276 RESID 444 (F): H 7.765 7.765 7.820 -0.055 RESID 445 (A): N 121.823 121.823 124.055 -2.232 RESID 445 (A): HA 3.808 3.808 4.011 -0.203 RESID 445 (A): C 178.449 178.449 179.238 -0.789 RESID 445 (A): CA 55.452 55.452 55.418 0.034 RESID 445 (A): CB 18.226 18.226 18.351 -0.125 RESID 445 (A): H 7.819 7.819 7.712 0.107 RESID 446 (L): N 116.706 116.706 117.232 -0.526 RESID 446 (L): HA 3.948 3.948 4.118 -0.170 RESID 446 (L): C 179.665 179.665 179.112 0.553 RESID 446 (L): CA 57.702 57.702 56.922 0.780 RESID 446 (L): CB 40.517 40.517 41.502 -0.985 RESID 446 (L): H 8.349 8.349 7.481 0.868 RESID 447 (R): N 121.262 121.262 119.039 2.223 RESID 447 (R): HA 4.037 4.037 3.986 0.051 RESID 447 (R): C 178.344 178.344 178.003 0.341 RESID 447 (R): CA 59.089 59.089 58.817 0.272 RESID 447 (R): CB 30.070 30.070 29.749 0.321 RESID 447 (R): H 7.861 7.861 7.827 0.034 RESID 448 (F): N 121.152 121.152 120.596 0.556 RESID 448 (F): HA 3.832 3.832 4.407 -0.575 RESID 448 (F): C 179.049 179.049 177.644 1.405 RESID 448 (F): CA 62.009 62.009 61.811 0.198 RESID 448 (F): CB 38.523 38.523 39.411 -0.888 RESID 448 (F): H 8.288 8.288 7.832 0.456 RESID 449 (L): N 119.715 119.715 115.371 4.344 RESID 449 (L): HA 3.995 3.995 4.497 -0.502 RESID 449 (L): C 178.491 178.491 178.926 -0.435 RESID 449 (L): CA 57.757 57.757 57.189 0.568 RESID 449 (L): CB 41.865 41.865 40.460 1.405 RESID 449 (L): H 8.304 8.304 7.693 0.611 RESID 450 (E): N 122.098 122.098 122.188 -0.090 RESID 450 (E): HA 3.943 3.943 4.091 -0.148 RESID 450 (E): C 179.460 179.460 179.352 0.108 RESID 450 (E): CA 59.762 59.762 59.562 0.200 RESID 450 (E): CB 29.477 29.477 28.958 0.519 RESID 450 (E): H 8.488 8.488 7.930 0.558 RESID 451 (N): N 118.672 118.672 117.722 0.950 RESID 451 (N): HA 4.322 4.322 4.380 -0.058 RESID 451 (N): C 177.302 177.302 177.085 0.217 RESID 451 (N): CA 56.468 56.468 56.116 0.352 RESID 451 (N): CB 38.152 38.152 38.474 -0.322 RESID 451 (N): H 7.901 7.901 7.564 0.337 RESID 452 (F): N 123.458 123.458 121.149 2.309 RESID 452 (F): HA 4.230 4.230 4.328 -0.098 RESID 452 (F): C 177.395 177.395 177.420 -0.025 RESID 452 (F): CA 60.047 60.047 60.630 -0.583 RESID 452 (F): CB 39.763 39.763 39.256 0.507 RESID 452 (F): H 8.269 8.269 7.680 0.589 RESID 453 (C): N 115.813 115.813 117.970 -2.157 RESID 453 (C): HA 3.728 3.728 4.010 -0.282 RESID 453 (C): C 176.686 176.686 176.578 0.108 RESID 453 (C): CA 63.924 63.924 59.556 4.368 RESID 453 (C): CB 26.763 26.763 26.164 0.599 RESID 453 (C): H 8.772 8.772 8.544 0.228 RESID 454 (H): N 118.967 118.967 120.574 -1.607 RESID 454 (H): HA 4.371 4.371 4.277 0.094 RESID 454 (H): C 179.794 179.794 176.952 2.842 RESID 454 (H): CA 59.346 59.346 59.866 -0.520 RESID 454 (H): CB 28.410 28.410 30.212 -1.802 RESID 454 (H): H 8.104 8.104 7.818 0.286 RESID 455 (S): N 119.235 119.235 114.526 4.709 RESID 455 (S): C 173.964 173.964 175.726 -1.762 RESID 455 (S): CB 62.099 62.099 62.891 -0.792 RESID 455 (S): H 8.061 8.061 7.540 0.521 RESID 456 (L): N 117.677 117.677 120.224 -2.547 RESID 456 (L): HA 3.668 3.668 3.933 -0.265 RESID 456 (L): C 175.180 175.180 177.512 -2.332 RESID 456 (L): CA 54.884 54.884 55.522 -0.638 RESID 456 (L): CB 42.982 42.982 42.196 0.786 RESID 456 (L): H 7.059 7.059 7.124 -0.065 RESID 457 (Q): N 113.249 113.249 112.025 1.224 RESID 457 (Q): HA 3.794 3.794 3.895 -0.101 RESID 457 (Q): C 174.008 174.008 174.846 -0.838 RESID 457 (Q): CA 56.859 56.859 56.860 -0.001 RESID 457 (Q): CB 26.526 26.526 26.061 0.465 RESID 457 (Q): H 7.571 7.571 7.662 -0.091 RESID 458 (C): N 114.503 114.503 117.762 -3.259 RESID 458 (C): HA 4.775 4.775 4.482 0.293 RESID 458 (C): C 174.218 174.218 173.800 0.418 RESID 458 (C): CA 54.632 54.632 57.970 -3.338 RESID 458 (C): CB 28.596 28.596 29.696 -1.100 RESID 458 (C): H 8.131 8.131 7.637 0.494 RESID 459 (D): N 118.622 118.622 122.457 -3.835 RESID 459 (D): HA 4.212 4.212 4.663 -0.451 RESID 459 (D): C 175.727 175.727 175.151 0.576 RESID 459 (D): CA 56.014 56.014 53.135 2.879 RESID 459 (D): CB 41.918 41.918 43.531 -1.613 RESID 459 (D): H 8.280 8.280 8.053 0.227 RESID 460 (N): N 116.738 116.738 115.538 1.200 RESID 460 (N): HA 4.657 4.657 4.299 0.358 RESID 460 (N): C 173.921 173.921 175.362 -1.441 RESID 460 (N): CA 53.453 53.453 54.693 -1.240 RESID 460 (N): CB 38.186 38.186 37.498 0.688 RESID 460 (N): H 8.851 8.851 8.928 -0.077 RESID 461 (L): N 118.177 118.177 119.276 -1.099 RESID 461 (L): HA 4.172 4.172 4.660 -0.488 RESID 461 (L): C 174.707 174.707 175.765 -1.058 RESID 461 (L): CA 57.495 57.495 56.793 0.702 RESID 461 (L): CB 44.484 44.484 43.072 1.412 RESID 461 (L): H 7.823 7.823 8.260 -0.437 RESID 462 (L): N 112.916 112.916 110.957 1.959 RESID 462 (L): HA 5.754 5.754 5.341 0.413 RESID 462 (L): C 177.350 177.350 175.654 1.696 RESID 462 (L): CA 52.335 52.335 53.418 -1.083 RESID 462 (L): CB 44.914 44.914 45.034 -0.120 RESID 462 (L): H 7.537 7.537 7.505 0.033 RESID 463 (S): N 113.745 113.745 114.862 -1.117 RESID 463 (S): HA 4.683 4.683 4.677 0.006 RESID 463 (S): C 173.358 173.358 173.662 -0.304 RESID 463 (S): CA 56.643 56.643 58.079 -1.436 RESID 463 (S): CB 65.490 65.490 66.798 -1.308 RESID 463 (S): H 8.533 8.533 8.271 0.262 RESID 464 (S): N 120.184 120.184 119.229 0.955 RESID 464 (S): HA 4.915 4.915 4.746 0.169 RESID 464 (S): C 173.149 173.149 174.118 -0.969 RESID 464 (S): CA 59.481 59.481 58.237 1.244 RESID 464 (S): CB 63.716 63.716 62.253 1.463 RESID 464 (S): H 8.763 8.763 8.637 0.126 RESID 465 (Q): N 121.923 121.923 119.539 2.384 RESID 465 (Q): HA 4.516 4.516 4.755 -0.239 RESID 465 (Q): CA 52.438 52.438 53.045 -0.607 RESID 465 (Q): CB 29.992 29.992 29.292 0.700 RESID 465 (Q): H 8.197 8.197 7.706 0.491 RESID 466 (P): HA 3.153 3.153 4.029 -0.876 RESID 466 (P): C 176.898 176.898 176.972 -0.074 RESID 466 (P): CA 62.110 62.110 62.209 -0.099 RESID 466 (P): CB 31.890 31.890 32.320 -0.430 RESID 467 (F): N 120.533 120.533 118.305 2.228 RESID 467 (F): HA 4.175 4.175 4.347 -0.172 RESID 467 (F): C 175.453 175.453 177.194 -1.741 RESID 467 (F): CA 58.881 58.881 59.803 -0.922 RESID 467 (F): CB 39.737 39.737 38.575 1.162 RESID 467 (F): H 8.466 8.466 8.372 0.094 N HA C CA CB H RESID 353 (M): 6.316 -0.874 ----- -0.925 -0.453 0.329 RESID 354 (M): ----- -0.353 0.936 1.919 -2.205 ----- RESID 355 (S): 5.032 -0.078 -0.180 1.111 -0.150 -0.283 RESID 356 (T): 2.452 -0.400 -0.489 -0.443 0.084 -0.123 RESID 357 (V): 0.128 -0.256 -2.996 -0.024 0.039 0.138 RESID 358 (C): 3.519 0.344 -1.425 0.436 1.925 -0.779 RESID 359 (V): 1.413 0.124 -0.929 -0.271 1.585 0.016 RESID 360 (Y): 4.371 -0.299 -0.500 2.066 0.197 0.908 RESID 361 (V): -5.906 0.435 -0.458 -1.824 2.535 0.022 RESID 362 (N): -0.683 -1.170 -0.821 -0.065 -1.858 0.766 RESID 363 (K): -2.344 -0.381 -1.052 -0.695 -0.445 0.045 RESID 364 (H): -2.680 0.189 -1.151 -2.514 -0.103 -0.355 RESID 365 (G): 0.085 ----- 8.800 -0.036 ----- -0.606 RESID 366 (N): -2.292 0.043 -0.421 0.215 -1.215 -0.161 RESID 367 (F): 0.170 0.125 0.177 -3.606 -0.673 -0.115 RESID 368 (G): 1.132 ----- ----- 0.057 ----- 0.137 RESID 369 (P): ----- -0.385 1.158 0.665 1.280 ----- RESID 370 (H): -2.509 0.398 1.576 -2.149 2.591 1.495 RESID 371 (L): 1.296 0.085 -0.962 0.417 -0.414 -1.100 RESID 372 (D): -2.140 -0.105 ----- -1.661 -1.180 0.142 RESID 373 (P): ----- -0.077 0.618 0.527 1.287 ----- RESID 374 (K): -3.649 -0.339 0.356 0.567 -0.267 0.080 RESID 375 (R): -3.996 -0.030 0.741 -1.182 0.508 -1.148 RESID 376 (I): 5.035 -0.381 1.499 -1.113 -2.169 -0.102 RESID 377 (Q): -2.122 -0.653 -2.024 0.981 -0.926 -0.127 RESID 378 (Q): -4.421 -0.016 -0.809 -1.470 0.451 -0.657 RESID 379 (L): 2.350 -0.460 ----- 1.447 0.388 -0.310 RESID 380 (P): ----- -0.043 -2.942 -0.825 -0.771 ----- RESID 381 (D): -2.526 -0.520 0.195 1.465 0.246 -0.635 RESID 382 (H): -2.418 0.290 -1.361 -0.520 -0.357 -0.402 RESID 383 (F): -3.286 -0.181 0.204 0.045 1.810 1.109 RESID 384 (G): -0.817 ----- ----- -0.643 ----- 0.475 RESID 385 (P): ----- -0.158 -0.071 -1.401 2.557 ----- RESID 386 (G): 0.246 ----- ----- 0.820 ----- -0.077 RESID 387 (P): ----- -0.166 1.583 0.603 0.084 ----- RESID 388 (V): -3.017 -0.177 -1.772 -0.291 -0.737 0.068 RESID 389 (N): -1.980 -0.250 -1.492 0.563 -0.432 0.002 RESID 390 (V): 0.622 -0.235 -0.517 0.114 1.443 -0.826 RESID 391 (V): -0.307 -0.328 -1.023 0.754 0.369 -0.141 RESID 392 (L): 0.205 -0.381 -0.808 0.433 0.713 0.654 RESID 393 (R): -2.807 -0.507 -0.993 0.952 -0.773 -0.505 RESID 394 (R): -3.153 -0.120 1.532 2.327 1.586 0.304 RESID 395 (I): -1.079 -0.994 -0.661 0.902 1.128 0.915 RESID 396 (V): 2.335 -0.383 -0.401 1.101 -0.215 0.548 RESID 397 (Q): 0.474 -0.366 -0.822 -0.263 1.487 0.399 RESID 398 (A): -2.979 0.109 0.825 0.455 -0.349 0.255 RESID 399 (C): -0.261 -0.585 0.172 3.357 -0.180 0.221 RESID 400 (V): -0.330 -0.657 1.354 1.708 -0.004 -0.153 RESID 401 (D): 0.125 -0.104 0.322 -0.131 -1.049 0.778 RESID 402 (C): -2.134 -0.306 -0.977 1.439 0.773 -0.021 RESID 403 (A): 0.308 -0.276 1.280 1.379 0.998 0.125 RESID 404 (L): -1.592 -0.280 ----- 2.697 0.290 0.049 RESID 405 (E): ----- 0.451 -1.759 -2.187 1.441 ----- RESID 406 (T): 7.687 -0.716 -1.084 1.685 0.495 -0.371 RESID 407 (K): -2.233 -1.653 0.175 0.504 0.854 0.105 RESID 408 (T): 1.153 -0.935 -1.068 0.599 -1.512 -0.527 RESID 409 (V): -2.536 -0.814 -1.531 0.325 0.417 -1.124 RESID 410 (F): -2.626 -0.568 0.327 1.574 1.091 -0.347 RESID 411 (G): -4.149 ----- -0.674 0.200 ----- -0.213 RESID 412 (Y): -0.805 -0.002 1.106 0.124 -1.296 -0.162 RESID 413 (L): 4.869 -0.483 -0.120 0.522 -0.269 0.096 RESID 414 (K): 1.759 0.124 ----- 0.055 0.955 0.454 RESID 415 (P): ----- -0.322 -0.045 1.277 -0.416 ----- RESID 416 (D): 4.270 -0.066 0.175 -0.593 -1.448 0.133 RESID 417 (N): -0.986 -0.053 0.857 0.804 1.430 0.376 RESID 418 (R): -0.202 -0.117 -0.989 0.671 0.803 0.278 RESID 419 (G): 2.103 ----- 0.067 0.938 ----- 0.520 RESID 420 (G): -0.705 ----- -1.732 -0.610 ----- -0.096 RESID 421 (E): -3.876 -0.423 0.111 -1.334 0.796 0.085 RESID 422 (V): -0.260 -0.501 0.472 1.583 -0.873 0.044 RESID 423 (I): 0.775 -0.180 -0.115 -1.300 -1.717 0.468 RESID 424 (T): -0.231 0.026 0.412 -0.221 1.413 0.396 RESID 425 (A): -2.212 -0.338 0.348 -0.311 0.713 -0.166 RESID 426 (S): -1.586 -0.134 0.150 -2.015 0.243 0.327 RESID 427 (F): -8.881 -0.022 0.458 -0.637 -3.200 -0.712 RESID 428 (D): -7.045 0.319 -0.518 1.391 -0.456 0.884 RESID 429 (G): 1.079 ----- -0.492 0.679 ----- 0.311 RESID 430 (E): -1.119 -0.167 -0.970 0.147 2.545 -0.377 RESID 431 (T): 0.817 -0.113 -0.796 1.058 -0.038 -0.024 RESID 432 (H): -0.908 -0.479 -0.025 -0.260 -0.718 0.047 RESID 433 (S): -2.220 0.046 -0.282 0.444 0.800 0.051 RESID 434 (I): 2.895 -0.291 -1.252 0.100 1.901 0.114 RESID 435 (Q): -0.046 -0.288 1.002 -0.656 -0.854 -0.226 RESID 436 (L): -0.624 -0.705 ----- 1.383 -3.392 -0.148 RESID 437 (P): ----- -0.249 ----- 0.744 -1.014 ----- RESID 438 (P): ----- -0.583 -0.491 0.838 -1.291 ----- RESID 439 (V): 0.095 -0.051 ----- 0.495 1.047 0.166 RESID 440 (N): ----- 0.029 0.446 -0.137 0.542 ----- RESID 441 (S): -2.342 0.042 -0.295 0.759 1.288 -0.349 RESID 442 (A): -2.325 -0.494 -0.416 0.945 -0.516 -0.023 RESID 443 (S): -1.953 -0.305 1.049 0.495 -1.253 0.790 RESID 444 (F): -0.941 -0.321 1.400 3.042 0.276 -0.055 RESID 445 (A): -2.232 -0.203 -0.789 0.034 -0.125 0.107 RESID 446 (L): -0.526 -0.170 0.553 0.780 -0.985 0.868 RESID 447 (R): 2.223 0.051 0.341 0.272 0.321 0.034 RESID 448 (F): 0.556 -0.575 1.405 0.198 -0.888 0.456 RESID 449 (L): 4.344 -0.502 -0.435 0.568 1.405 0.611 RESID 450 (E): -0.090 -0.148 0.108 0.200 0.519 0.558 RESID 451 (N): 0.950 -0.058 0.217 0.352 -0.322 0.337 RESID 452 (F): 2.309 -0.098 -0.025 -0.583 0.507 0.589 RESID 453 (C): -2.157 -0.282 0.108 4.368 0.599 0.228 RESID 454 (H): -1.607 0.094 2.842 -0.520 -1.802 0.286 RESID 455 (S): 4.709 ----- -1.762 ----- -0.792 0.521 RESID 456 (L): -2.547 -0.265 -2.332 -0.638 0.786 -0.065 RESID 457 (Q): 1.224 -0.101 -0.838 -0.001 0.465 -0.091 RESID 458 (C): -3.259 0.293 0.418 -3.338 -1.100 0.494 RESID 459 (D): -3.835 -0.451 0.576 2.879 -1.613 0.227 RESID 460 (N): 1.200 0.358 -1.441 -1.240 0.688 -0.077 RESID 461 (L): -1.099 -0.488 -1.058 0.702 1.412 -0.437 RESID 462 (L): 1.959 0.413 1.696 -1.083 -0.120 0.033 RESID 463 (S): -1.117 0.006 -0.304 -1.436 -1.308 0.262 RESID 464 (S): 0.955 0.169 -0.969 1.244 1.463 0.126 RESID 465 (Q): 2.384 -0.239 ----- -0.607 0.700 0.491 RESID 466 (P): ----- -0.876 -0.074 -0.099 -0.430 ----- RESID 467 (F): 2.228 -0.172 -1.741 -0.922 1.162 0.094 DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 103 Average Difference: 0.394 +/- 2.745 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 123 Average Difference: 0.211 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.361 ppm Count: 104 Average Difference: 0.131 +/- 1.361 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 115 Average Difference: -0.198 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 108 Average Difference: -0.105 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 103 Average Difference: -0.075 +/- 0.465 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.734 -0.211 RESID 352 (H): C 175.278 175.278 174.881 0.397 RESID 352 (H): CA 56.560 56.560 55.772 0.788 RESID 352 (H): CB 30.832 30.832 31.846 -1.014 RESID 353 (M): N 121.809 121.809 117.979 3.830 RESID 353 (M): HA 3.712 3.712 4.398 -0.686 RESID 353 (M): CA 55.533 55.533 57.084 -1.551 RESID 353 (M): CB 32.769 32.769 32.981 -0.212 RESID 353 (M): H 8.237 8.237 8.560 -0.323 RESID 354 (M): HA 4.566 4.566 4.787 -0.221 RESID 354 (M): C 176.111 176.111 174.848 1.263 RESID 354 (M): CA 55.274 55.274 53.347 1.927 RESID 354 (M): CB 32.729 32.729 34.311 -1.582 RESID 355 (S): N 118.671 118.671 113.341 5.330 RESID 355 (S): HA 4.464 4.464 4.501 -0.037 RESID 355 (S): C 173.575 173.575 173.911 -0.336 RESID 355 (S): CA 58.925 58.925 58.172 0.753 RESID 355 (S): CB 64.029 64.029 64.046 -0.017 RESID 355 (S): H 8.302 8.302 8.475 -0.173 RESID 356 (T): N 115.456 115.456 114.324 1.132 RESID 356 (T): HA 4.834 4.834 5.251 -0.417 RESID 356 (T): C 173.087 173.087 173.306 -0.219 RESID 356 (T): CA 60.303 60.303 60.795 -0.492 RESID 356 (T): CB 72.009 72.009 71.585 0.424 RESID 356 (T): H 8.011 8.011 8.133 -0.122 RESID 357 (V): N 117.923 117.923 119.755 -1.832 RESID 357 (V): HA 4.481 4.481 4.622 -0.141 RESID 357 (V): C 171.401 171.401 173.887 -2.486 RESID 357 (V): CA 60.284 60.284 60.234 0.050 RESID 357 (V): CB 35.849 35.849 35.762 0.087 RESID 357 (V): H 8.562 8.562 8.498 0.064 RESID 358 (C): N 125.284 125.284 120.291 4.993 RESID 358 (C): HA 4.976 4.976 4.756 0.220 RESID 358 (C): C 172.572 172.572 173.662 -1.090 RESID 358 (C): CA 57.114 57.114 56.873 0.241 RESID 358 (C): CB 29.140 29.140 28.718 0.422 RESID 358 (C): H 7.865 7.865 8.872 -1.007 RESID 359 (V): N 125.792 125.792 123.328 2.464 RESID 359 (V): HA 4.355 4.355 4.583 -0.228 RESID 359 (V): C 173.812 173.812 174.684 -0.872 RESID 359 (V): CA 60.846 60.846 60.669 0.177 RESID 359 (V): CB 35.405 35.405 34.963 0.442 RESID 359 (V): H 8.481 8.481 8.633 -0.152 RESID 360 (Y): N 127.355 127.355 123.671 3.684 RESID 360 (Y): HA 4.629 4.629 4.954 -0.325 RESID 360 (Y): C 174.724 174.724 175.581 -0.857 RESID 360 (Y): CA 58.565 58.565 56.629 1.936 RESID 360 (Y): CB 40.074 40.074 39.659 0.415 RESID 360 (Y): H 9.475 9.475 8.560 0.915 RESID 361 (V): N 120.276 120.276 126.128 -5.852 RESID 361 (V): HA 4.631 4.631 4.058 0.573 RESID 361 (V): C 175.388 175.388 175.681 -0.293 RESID 361 (V): CA 60.913 60.913 63.044 -2.131 RESID 361 (V): CB 34.079 34.079 31.511 2.568 RESID 361 (V): H 7.988 7.988 7.802 0.186 RESID 362 (N): N 126.964 126.964 127.471 -0.507 RESID 362 (N): HA 4.017 4.017 5.004 -0.987 RESID 362 (N): C 175.159 175.159 175.919 -0.760 RESID 362 (N): CA 51.243 51.243 51.344 -0.101 RESID 362 (N): CB 36.264 36.264 38.526 -2.262 RESID 362 (N): H 9.161 9.161 8.328 0.833 RESID 363 (K): N 123.352 123.352 126.301 -2.949 RESID 363 (K): HA 3.870 3.870 4.231 -0.361 RESID 363 (K): C 176.047 176.047 176.770 -0.723 RESID 363 (K): CA 57.107 57.107 57.670 -0.563 RESID 363 (K): CB 31.373 31.373 31.651 -0.278 RESID 363 (K): H 8.314 8.314 8.426 -0.112 RESID 364 (H): N 116.075 116.075 118.279 -2.204 RESID 364 (H): HA 4.689 4.689 4.477 0.212 RESID 364 (H): C 174.715 174.715 175.795 -1.080 RESID 364 (H): CA 55.012 55.012 57.046 -2.034 RESID 364 (H): CB 29.891 29.891 30.331 -0.440 RESID 364 (H): H 7.570 7.570 7.879 -0.309 RESID 365 (G): N 108.156 108.156 108.853 -0.697 RESID 365 (G): C 182.453 182.453 173.682 8.771 RESID 365 (G): CA 44.529 44.529 45.056 -0.527 RESID 365 (G): H 6.994 6.994 7.539 -0.545 RESID 366 (N): N 116.480 116.480 117.713 -1.233 RESID 366 (N): HA 4.346 4.346 4.256 0.090 RESID 366 (N): C 175.230 175.230 174.140 1.090 RESID 366 (N): CA 52.012 52.012 51.589 0.423 RESID 366 (N): CB 38.691 38.691 40.400 -1.708 RESID 366 (N): H 7.784 7.784 7.611 0.173 RESID 367 (F): N 122.388 122.388 119.832 2.556 RESID 367 (F): HA 4.516 4.516 4.450 0.066 RESID 367 (F): C 175.900 175.900 175.731 0.169 RESID 367 (F): CA 56.533 56.533 59.655 -3.122 RESID 367 (F): CB 38.597 38.597 39.555 -0.958 RESID 367 (F): H 8.008 8.008 8.048 -0.040 RESID 368 (G): N 104.827 104.827 104.029 0.798 RESID 368 (G): CA 45.856 45.856 45.669 0.187 RESID 368 (G): H 7.876 7.876 7.771 0.105 RESID 369 (P): HA 4.287 4.287 4.769 -0.482 RESID 369 (P): C 177.708 177.708 176.294 1.414 RESID 369 (P): CA 63.706 63.706 62.824 0.882 RESID 369 (P): CB 32.371 32.371 31.165 1.206 RESID 370 (H): N 115.028 115.028 118.731 -3.703 RESID 370 (H): HA 4.824 4.824 4.513 0.311 RESID 370 (H): C 176.449 176.449 174.318 2.131 RESID 370 (H): CA 56.534 56.534 57.389 -0.855 RESID 370 (H): CB 32.481 32.481 30.326 2.155 RESID 370 (H): H 9.004 9.004 7.566 1.438 RESID 371 (L): N 118.831 118.831 117.773 1.058 RESID 371 (L): HA 4.600 4.600 4.543 0.057 RESID 371 (L): C 174.200 174.200 175.163 -0.963 RESID 371 (L): CA 53.438 53.438 53.119 0.319 RESID 371 (L): CB 44.013 44.013 44.392 -0.379 RESID 371 (L): H 6.418 6.418 7.575 -1.157 RESID 372 (D): N 121.305 121.305 123.134 -1.829 RESID 372 (D): HA 4.542 4.542 4.715 -0.173 RESID 372 (D): CA 50.994 50.994 52.519 -1.524 RESID 372 (D): CB 42.051 42.051 43.364 -1.313 RESID 372 (D): H 8.647 8.647 8.464 0.183 RESID 373 (P): HA 3.676 3.676 3.951 -0.275 RESID 373 (P): C 178.307 178.307 178.265 0.042 RESID 373 (P): CA 65.051 65.051 64.846 0.205 RESID 373 (P): CB 32.584 32.584 31.570 1.014 RESID 374 (K): N 114.433 114.433 118.565 -4.132 RESID 374 (K): HA 3.876 3.876 4.099 -0.223 RESID 374 (K): C 179.536 179.536 179.278 0.258 RESID 374 (K): CA 58.895 58.895 58.839 0.056 RESID 374 (K): CB 31.988 31.988 32.024 -0.036 RESID 374 (K): H 7.822 7.822 7.766 0.056 RESID 375 (R): N 116.776 116.776 119.836 -3.060 RESID 375 (R): HA 4.071 4.071 4.113 -0.042 RESID 375 (R): C 179.533 179.533 178.742 0.791 RESID 375 (R): CA 58.171 58.171 58.998 -0.827 RESID 375 (R): CB 30.703 30.703 30.098 0.605 RESID 375 (R): H 6.934 6.934 7.811 -0.877 RESID 376 (I): N 122.312 122.312 117.977 4.335 RESID 376 (I): HA 3.608 3.608 3.984 -0.376 RESID 376 (I): C 178.165 178.165 176.581 1.584 RESID 376 (I): CA 62.301 62.301 63.246 -0.945 RESID 376 (I): CB 35.290 35.290 37.568 -2.278 RESID 376 (I): H 7.859 7.859 7.731 0.128 RESID 377 (Q): N 113.627 113.627 115.620 -1.993 RESID 377 (Q): HA 3.675 3.675 4.307 -0.632 RESID 377 (Q): C 176.527 176.527 178.269 -1.742 RESID 377 (Q): CA 58.008 58.008 56.980 1.028 RESID 377 (Q): CB 28.114 28.114 28.887 -0.773 RESID 377 (Q): H 7.436 7.436 7.522 -0.086 RESID 378 (Q): N 113.878 113.878 117.921 -4.043 RESID 378 (Q): HA 4.151 4.151 4.241 -0.090 RESID 378 (Q): C 176.485 176.485 177.111 -0.626 RESID 378 (Q): CA 55.275 55.275 56.351 -1.076 RESID 378 (Q): CB 29.305 29.305 29.114 0.191 RESID 378 (Q): H 6.911 6.911 7.525 -0.614 RESID 379 (L): N 120.809 120.809 119.172 1.637 RESID 379 (L): HA 4.209 4.209 4.577 -0.368 RESID 379 (L): CA 54.029 54.029 52.801 1.228 RESID 379 (L): CB 40.701 40.701 40.320 0.381 RESID 379 (L): H 7.368 7.368 7.650 -0.282 RESID 380 (P): HA 4.202 4.202 4.197 0.005 RESID 380 (P): C 173.563 173.563 176.507 -2.944 RESID 380 (P): CA 62.226 62.226 62.944 -0.718 RESID 380 (P): CB 31.809 31.809 32.503 -0.694 RESID 381 (D): N 114.823 114.823 116.865 -2.042 RESID 381 (D): HA 4.226 4.226 4.650 -0.424 RESID 381 (D): C 176.275 176.275 175.935 0.340 RESID 381 (D): CA 56.506 56.506 55.264 1.242 RESID 381 (D): CB 41.676 41.676 41.526 0.150 RESID 381 (D): H 7.938 7.938 8.489 -0.551 RESID 382 (H): N 109.071 109.071 111.530 -2.459 RESID 382 (H): HA 5.004 5.004 4.826 0.178 RESID 382 (H): C 171.825 171.825 173.490 -1.665 RESID 382 (H): CA 54.485 54.485 54.513 -0.028 RESID 382 (H): CB 31.499 31.499 32.151 -0.652 RESID 382 (H): H 6.907 6.907 7.071 -0.164 RESID 383 (F): N 118.808 118.808 121.731 -2.923 RESID 383 (F): HA 4.416 4.416 4.664 -0.248 RESID 383 (F): C 174.826 174.826 174.730 0.096 RESID 383 (F): CA 56.869 56.869 57.237 -0.368 RESID 383 (F): CB 42.487 42.487 41.243 1.244 RESID 383 (F): H 9.270 9.270 8.292 0.978 RESID 384 (G): N 109.983 109.983 111.158 -1.175 RESID 384 (G): CA 43.554 43.554 44.257 -0.703 RESID 384 (G): H 8.620 8.620 8.263 0.357 RESID 385 (P): HA 4.793 4.793 5.098 -0.305 RESID 385 (P): C 176.664 176.664 176.665 -0.001 RESID 385 (P): CA 60.975 60.975 62.394 -1.419 RESID 385 (P): CB 34.365 34.365 31.737 2.628 RESID 386 (G): N 111.540 111.540 111.244 0.296 RESID 386 (G): CA 45.305 45.305 44.579 0.726 RESID 386 (G): H 8.149 8.149 8.306 -0.157 RESID 387 (P): HA 4.560 4.560 4.614 -0.054 RESID 387 (P): C 178.960 178.960 177.338 1.622 RESID 387 (P): CA 62.677 62.677 62.025 0.652 RESID 387 (P): CB 32.718 32.718 32.280 0.438 RESID 388 (V): N 120.620 120.620 123.985 -3.365 RESID 388 (V): HA 3.408 3.408 3.630 -0.222 RESID 388 (V): C 174.968 174.968 176.954 -1.986 RESID 388 (V): CA 66.130 66.130 65.887 0.243 RESID 388 (V): CB 31.487 31.487 32.132 -0.645 RESID 388 (V): H 8.199 8.199 8.208 -0.009 RESID 389 (N): N 115.337 115.337 117.279 -1.942 RESID 389 (N): HA 3.999 3.999 4.322 -0.323 RESID 389 (N): C 175.824 175.824 177.591 -1.767 RESID 389 (N): CA 57.233 57.233 56.773 0.460 RESID 389 (N): CB 37.039 37.039 37.688 -0.648 RESID 389 (N): H 8.482 8.482 8.566 -0.084 RESID 390 (V): N 120.067 120.067 119.768 0.299 RESID 390 (V): HA 3.369 3.369 3.626 -0.257 RESID 390 (V): C 177.214 177.214 177.662 -0.448 RESID 390 (V): CA 65.722 65.722 66.346 -0.624 RESID 390 (V): CB 32.628 32.628 31.703 0.925 RESID 390 (V): H 6.572 6.572 7.328 -0.756 RESID 391 (V): N 119.134 119.134 119.151 -0.017 RESID 391 (V): HA 3.194 3.194 3.569 -0.375 RESID 391 (V): C 177.129 177.129 177.975 -0.846 RESID 391 (V): CA 67.411 67.411 66.904 0.507 RESID 391 (V): CB 31.914 31.914 31.187 0.727 RESID 391 (V): H 7.999 7.999 8.241 -0.242 RESID 392 (L): N 117.128 117.128 117.665 -0.537 RESID 392 (L): HA 3.678 3.678 4.123 -0.445 RESID 392 (L): C 177.318 177.318 177.892 -0.574 RESID 392 (L): CA 58.536 58.536 58.297 0.239 RESID 392 (L): CB 41.671 41.671 40.868 0.803 RESID 392 (L): H 8.138 8.138 7.302 0.836 RESID 393 (R): N 116.738 116.738 119.324 -2.586 RESID 393 (R): HA 3.407 3.407 3.952 -0.545 RESID 393 (R): C 177.184 177.184 178.424 -1.240 RESID 393 (R): CA 59.816 59.816 58.699 1.117 RESID 393 (R): CB 28.695 28.695 29.483 -0.788 RESID 393 (R): H 7.198 7.198 7.582 -0.384 RESID 394 (R): N 115.560 115.560 119.242 -3.682 RESID 394 (R): HA 3.728 3.728 3.815 -0.087 RESID 394 (R): C 179.665 179.665 177.969 1.696 RESID 394 (R): CA 59.877 59.877 57.402 2.475 RESID 394 (R): CB 30.526 30.526 28.792 1.734 RESID 394 (R): H 8.108 8.108 7.854 0.254 RESID 395 (I): N 119.091 119.091 119.966 -0.875 RESID 395 (I): HA 2.757 2.757 3.773 -1.016 RESID 395 (I): C 177.187 177.187 177.881 -0.694 RESID 395 (I): CA 64.340 64.340 63.687 0.653 RESID 395 (I): CB 38.192 38.192 36.931 1.261 RESID 395 (I): H 8.059 8.059 7.154 0.905 RESID 396 (V): N 121.155 121.155 118.336 2.819 RESID 396 (V): HA 3.194 3.194 3.674 -0.480 RESID 396 (V): C 177.735 177.735 178.150 -0.415 RESID 396 (V): CA 67.929 67.929 66.629 1.300 RESID 396 (V): CB 31.160 31.160 30.743 0.417 RESID 396 (V): H 8.226 8.226 7.820 0.406 RESID 397 (Q): N 118.553 118.553 118.753 -0.200 RESID 397 (Q): HA 3.723 3.723 4.059 -0.336 RESID 397 (Q): C 177.242 177.242 178.299 -1.057 RESID 397 (Q): CA 58.448 58.448 58.798 -0.350 RESID 397 (Q): CB 29.590 29.590 27.866 1.724 RESID 397 (Q): H 8.748 8.748 8.258 0.490 RESID 398 (A): N 119.896 119.896 123.020 -3.124 RESID 398 (A): HA 4.215 4.215 4.161 0.054 RESID 398 (A): C 180.149 180.149 179.489 0.660 RESID 398 (A): CA 55.379 55.379 54.897 0.483 RESID 398 (A): CB 18.061 18.061 18.506 -0.445 RESID 398 (A): H 7.853 7.853 7.501 0.352 RESID 399 (C): N 116.259 116.259 116.571 -0.312 RESID 399 (C): HA 3.772 3.772 4.261 -0.489 RESID 399 (C): C 176.862 176.862 176.692 0.170 RESID 399 (C): CA 65.964 65.964 63.553 2.411 RESID 399 (C): CB 27.177 27.177 27.408 -0.231 RESID 399 (C): H 8.032 8.032 7.895 0.137 RESID 400 (V): N 118.686 118.686 118.725 -0.039 RESID 400 (V): HA 3.362 3.362 3.823 -0.461 RESID 400 (V): C 178.997 178.997 177.630 1.367 RESID 400 (V): CA 67.531 67.531 67.161 0.370 RESID 400 (V): CB 31.630 31.630 31.729 -0.099 RESID 400 (V): H 8.009 8.009 8.236 -0.227 RESID 401 (D): N 120.816 120.816 120.480 0.336 RESID 401 (D): HA 4.417 4.417 4.323 0.094 RESID 401 (D): C 177.829 177.829 177.673 0.156 RESID 401 (D): CA 57.033 57.033 57.473 -0.440 RESID 401 (D): CB 40.100 40.100 40.948 -0.848 RESID 401 (D): H 8.879 8.879 7.892 0.987 RESID 402 (C): N 116.191 116.191 117.139 -0.948 RESID 402 (C): HA 4.212 4.212 4.487 -0.275 RESID 402 (C): C 172.782 172.782 174.365 -1.583 RESID 402 (C): CA 60.279 60.279 58.407 1.872 RESID 402 (C): CB 28.407 28.407 26.529 1.878 RESID 402 (C): H 7.713 7.713 7.831 -0.118 RESID 403 (A): N 123.018 123.018 122.937 0.081 RESID 403 (A): HA 4.282 4.282 4.494 -0.212 RESID 403 (A): C 178.085 178.085 176.789 1.296 RESID 403 (A): CA 53.100 53.100 51.644 1.456 RESID 403 (A): CB 20.886 20.886 19.656 1.230 RESID 403 (A): H 7.418 7.418 7.158 0.260 RESID 404 (L): N 122.923 122.923 125.958 -3.035 RESID 404 (L): HA 4.082 4.082 4.330 -0.247 RESID 404 (L): CA 57.824 57.824 54.812 3.012 RESID 404 (L): CB 42.154 42.154 42.066 0.088 RESID 404 (L): H 8.120 8.120 8.083 0.037 RESID 405 (E): HA 4.563 4.563 3.978 0.585 RESID 405 (E): C 175.383 175.383 177.123 -1.740 RESID 405 (E): CA 54.539 54.539 56.672 -2.133 RESID 405 (E): CB 30.486 30.486 28.919 1.567 RESID 406 (T): N 123.081 123.081 115.990 7.091 RESID 406 (T): HA 3.413 3.413 3.887 -0.474 RESID 406 (T): C 174.765 174.765 176.194 -1.429 RESID 406 (T): CA 67.890 67.890 66.527 1.363 RESID 406 (T): CB 69.280 69.280 68.892 0.388 RESID 406 (T): H 8.453 8.453 8.646 -0.193 RESID 407 (K): N 117.773 117.773 120.248 -2.475 RESID 407 (K): HA 2.393 2.393 4.320 -1.927 RESID 407 (K): C 178.064 178.064 178.459 -0.395 RESID 407 (K): CA 59.647 59.647 59.354 0.293 RESID 407 (K): CB 32.572 32.572 31.862 0.710 RESID 407 (K): H 8.608 8.608 8.713 -0.105 RESID 408 (T): N 115.442 115.442 115.375 0.067 RESID 408 (T): HA 3.428 3.428 4.243 -0.815 RESID 408 (T): C 175.430 175.430 176.307 -0.877 RESID 408 (T): CA 65.482 65.482 65.891 -0.409 RESID 408 (T): CB 68.195 68.195 69.116 -0.921 RESID 408 (T): H 7.126 7.126 7.652 -0.526 RESID 409 (V): N 119.264 119.264 121.827 -2.563 RESID 409 (V): HA 3.366 3.366 3.912 -0.546 RESID 409 (V): C 177.013 177.013 178.256 -1.243 RESID 409 (V): CA 66.921 66.921 66.322 0.599 RESID 409 (V): CB 32.150 32.150 31.766 0.384 RESID 409 (V): H 6.636 6.636 7.551 -0.915 RESID 410 (F): N 118.326 118.326 119.813 -1.487 RESID 410 (F): HA 3.837 3.837 4.549 -0.712 RESID 410 (F): C 177.325 177.325 176.160 1.165 RESID 410 (F): CA 61.442 61.442 58.322 3.120 RESID 410 (F): CB 40.078 40.078 38.924 1.154 RESID 410 (F): H 8.350 8.350 8.765 -0.415 RESID 411 (G): N 102.220 102.220 105.880 -3.660 RESID 411 (G): C 174.461 174.461 175.034 -0.573 RESID 411 (G): CA 45.957 45.957 45.812 0.145 RESID 411 (G): H 7.338 7.338 7.466 -0.128 RESID 412 (Y): N 117.518 117.518 118.189 -0.671 RESID 412 (Y): HA 4.362 4.362 4.363 -0.001 RESID 412 (Y): C 176.330 176.330 175.449 0.881 RESID 412 (Y): CA 59.354 59.354 59.688 -0.334 RESID 412 (Y): CB 37.731 37.731 39.020 -1.289 RESID 412 (Y): H 7.304 7.304 7.496 -0.192 RESID 413 (L): N 121.224 121.224 116.190 5.034 RESID 413 (L): HA 4.244 4.244 4.742 -0.498 RESID 413 (L): C 175.509 175.509 175.437 0.072 RESID 413 (L): CA 53.918 53.918 53.379 0.539 RESID 413 (L): CB 41.568 41.568 43.168 -1.600 RESID 413 (L): H 7.332 7.332 7.236 0.096 RESID 414 (K): N 124.753 124.753 122.405 2.348 RESID 414 (K): HA 4.492 4.492 4.514 -0.022 RESID 414 (K): CA 53.283 53.283 53.169 0.114 RESID 414 (K): CB 32.657 32.657 32.150 0.507 RESID 414 (K): H 8.571 8.571 8.310 0.261 RESID 415 (P): HA 4.293 4.293 4.571 -0.278 RESID 415 (P): C 175.988 175.988 176.140 -0.152 RESID 415 (P): CA 63.828 63.828 62.669 1.159 RESID 415 (P): CB 32.447 32.447 32.188 0.259 RESID 416 (D): N 122.538 122.538 120.470 2.068 RESID 416 (D): HA 4.593 4.593 4.651 -0.058 RESID 416 (D): C 175.522 175.522 175.452 0.070 RESID 416 (D): CA 53.044 53.044 53.623 -0.579 RESID 416 (D): CB 43.178 43.178 44.498 -1.320 RESID 416 (D): H 8.134 8.134 8.146 -0.012 RESID 417 (N): N 120.148 120.148 121.223 -1.075 RESID 417 (N): HA 4.706 4.706 4.662 0.044 RESID 417 (N): C 175.776 175.776 174.982 0.794 RESID 417 (N): CA 53.105 53.105 53.335 -0.230 RESID 417 (N): CB 38.952 38.952 37.854 1.098 RESID 417 (N): H 8.985 8.985 8.549 0.436 RESID 418 (R): N 118.912 118.912 120.951 -2.039 RESID 418 (R): HA 4.297 4.297 4.459 -0.162 RESID 418 (R): C 176.089 176.089 177.061 -0.972 RESID 418 (R): CA 56.233 56.233 55.202 1.031 RESID 418 (R): CB 31.657 31.657 30.649 1.008 RESID 418 (R): H 7.893 7.893 8.039 -0.145 RESID 419 (G): N 108.419 108.419 107.383 1.036 RESID 419 (G): C 174.846 174.846 174.631 0.215 RESID 419 (G): CA 45.932 45.932 45.265 0.667 RESID 419 (G): H 8.309 8.309 8.210 0.099 RESID 420 (G): N 108.971 108.971 108.509 0.462 RESID 420 (G): C 172.732 172.732 173.599 -0.867 RESID 420 (G): CA 43.680 43.680 44.954 -1.274 RESID 420 (G): H 8.015 8.015 7.781 0.234 RESID 421 (E): N 116.748 116.748 119.696 -2.948 RESID 421 (E): HA 3.829 3.829 4.293 -0.464 RESID 421 (E): C 175.535 175.535 175.270 0.265 RESID 421 (E): CA 55.873 55.873 56.749 -0.876 RESID 421 (E): CB 31.224 31.224 30.328 0.896 RESID 421 (E): H 8.377 8.377 8.373 0.004 RESID 422 (V): N 119.246 119.246 119.818 -0.572 RESID 422 (V): HA 4.478 4.478 4.683 -0.205 RESID 422 (V): C 175.544 175.544 174.697 0.847 RESID 422 (V): CA 62.417 62.417 60.913 1.504 RESID 422 (V): CB 33.760 33.760 35.009 -1.249 RESID 422 (V): H 8.257 8.257 8.348 -0.091 RESID 423 (I): N 127.788 127.788 126.361 1.427 RESID 423 (I): HA 4.316 4.316 4.499 -0.183 RESID 423 (I): C 175.218 175.218 175.274 -0.056 RESID 423 (I): CA 57.203 57.203 58.632 -1.429 RESID 423 (I): CB 37.669 37.669 40.075 -2.406 RESID 423 (I): H 8.924 8.924 8.215 0.709 RESID 424 (T): N 117.789 117.789 118.089 -0.300 RESID 424 (T): HA 5.574 5.574 5.110 0.464 RESID 424 (T): C 173.765 173.765 173.091 0.674 RESID 424 (T): CA 59.692 59.692 59.851 -0.159 RESID 424 (T): CB 72.495 72.495 70.505 1.990 RESID 424 (T): H 8.920 8.920 8.447 0.473 RESID 425 (A): N 122.011 122.011 126.157 -4.146 RESID 425 (A): HA 4.399 4.399 4.475 -0.076 RESID 425 (A): C 175.323 175.323 175.196 0.127 RESID 425 (A): CA 51.602 51.602 51.467 0.135 RESID 425 (A): CB 23.187 23.187 21.587 1.600 RESID 425 (A): H 8.481 8.481 8.347 0.134 RESID 426 (S): N 117.354 117.354 118.957 -1.603 RESID 426 (S): HA 5.205 5.205 5.233 -0.028 RESID 426 (S): C 173.809 173.809 173.781 0.028 RESID 426 (S): CA 56.733 56.733 57.925 -1.192 RESID 426 (S): CB 63.905 63.905 62.575 1.330 RESID 426 (S): H 8.928 8.928 8.519 0.409 RESID 427 (F): N 118.541 118.541 127.385 -8.844 RESID 427 (F): HA 4.682 4.682 4.521 0.161 RESID 427 (F): C 175.190 175.190 174.467 0.723 RESID 427 (F): CA 57.193 57.193 56.818 0.375 RESID 427 (F): CB 39.421 39.421 40.993 -1.572 RESID 427 (F): H 8.070 8.070 8.207 -0.137 RESID 428 (D): N 119.471 119.471 128.945 -9.474 RESID 428 (D): HA 4.300 4.300 4.089 0.211 RESID 428 (D): C 175.894 175.894 176.236 -0.342 RESID 428 (D): CA 55.753 55.753 54.457 1.296 RESID 428 (D): CB 39.298 39.298 39.843 -0.545 RESID 428 (D): H 9.523 9.523 8.951 0.572 RESID 429 (G): N 104.321 104.321 104.627 -0.306 RESID 429 (G): C 173.634 173.634 174.304 -0.670 RESID 429 (G): CA 45.734 45.734 44.944 0.790 RESID 429 (G): H 8.528 8.528 8.483 0.045 RESID 430 (E): N 118.392 118.392 120.006 -1.614 RESID 430 (E): HA 4.457 4.457 4.635 -0.178 RESID 430 (E): C 174.108 174.108 175.249 -1.141 RESID 430 (E): CA 54.264 54.264 54.996 -0.732 RESID 430 (E): CB 34.191 34.191 31.085 3.106 RESID 430 (E): H 7.376 7.376 7.640 -0.264 RESID 431 (T): N 116.177 116.177 116.433 -0.256 RESID 431 (T): HA 4.285 4.285 4.885 -0.600 RESID 431 (T): C 173.086 173.086 174.133 -1.047 RESID 431 (T): CA 62.344 62.344 61.491 0.853 RESID 431 (T): CB 69.472 69.472 68.797 0.675 RESID 431 (T): H 8.245 8.245 8.445 -0.200 RESID 432 (H): N 126.549 126.549 127.730 -1.181 RESID 432 (H): HA 4.483 4.483 4.799 -0.316 RESID 432 (H): C 173.522 173.522 173.911 -0.389 RESID 432 (H): CA 54.649 54.649 55.425 -0.776 RESID 432 (H): CB 32.778 32.778 32.493 0.285 RESID 432 (H): H 8.786 8.786 9.154 -0.368 RESID 433 (S): N 115.502 115.502 117.258 -1.756 RESID 433 (S): HA 5.766 5.766 5.855 -0.089 RESID 433 (S): C 173.435 173.435 173.326 0.109 RESID 433 (S): CA 57.375 57.375 56.627 0.748 RESID 433 (S): CB 66.281 66.281 65.471 0.810 RESID 433 (S): H 8.630 8.630 8.491 0.139 RESID 434 (I): N 121.303 121.303 118.547 2.756 RESID 434 (I): HA 4.510 4.510 4.839 -0.329 RESID 434 (I): C 173.238 173.238 174.350 -1.112 RESID 434 (I): CA 59.345 59.345 59.143 0.202 RESID 434 (I): CB 43.489 43.489 41.202 2.287 RESID 434 (I): H 9.067 9.067 8.634 0.433 RESID 435 (Q): N 119.719 119.719 117.671 2.048 RESID 435 (Q): HA 4.764 4.764 5.216 -0.452 RESID 435 (Q): C 176.584 176.584 175.277 1.307 RESID 435 (Q): CA 54.171 54.171 54.381 -0.210 RESID 435 (Q): CB 30.372 30.372 32.355 -1.983 RESID 435 (Q): H 8.135 8.135 8.230 -0.095 RESID 436 (L): N 121.731 121.731 122.922 -1.191 RESID 436 (L): HA 4.161 4.161 4.896 -0.735 RESID 436 (L): CA 52.717 52.717 51.474 1.243 RESID 436 (L): CB 40.260 40.260 43.125 -2.865 RESID 436 (L): H 8.756 8.756 8.722 0.034 RESID 437 (P): HA 4.472 4.472 4.613 -0.141 RESID 437 (P): CA 61.389 61.389 61.001 0.388 RESID 437 (P): CB 30.180 30.180 31.139 -0.959 RESID 438 (P): HA 4.117 4.117 4.719 -0.602 RESID 438 (P): C 176.051 176.051 176.509 -0.458 RESID 438 (P): CA 62.915 62.915 62.434 0.481 RESID 438 (P): CB 30.753 30.753 32.082 -1.329 RESID 439 (V): N 121.526 121.526 120.091 1.435 RESID 439 (V): HA 3.931 3.931 4.144 -0.213 RESID 439 (V): CA 61.197 61.197 60.120 1.077 RESID 439 (V): CB 34.106 34.106 33.756 0.350 RESID 439 (V): H 7.940 7.940 7.596 0.344 RESID 440 (N): HA 4.788 4.788 4.719 0.069 RESID 440 (N): C 174.227 174.227 173.824 0.403 RESID 440 (N): CA 52.810 52.810 52.930 -0.120 RESID 440 (N): CB 40.085 40.085 39.979 0.106 RESID 441 (S): N 111.640 111.640 115.283 -3.643 RESID 441 (S): HA 4.811 4.811 4.742 0.069 RESID 441 (S): C 173.989 173.989 174.477 -0.488 RESID 441 (S): CA 56.309 56.309 57.458 -1.149 RESID 441 (S): CB 66.096 66.096 65.413 0.683 RESID 441 (S): H 7.356 7.356 7.877 -0.521 RESID 442 (A): N 126.621 126.621 127.724 -1.103 RESID 442 (A): HA 3.750 3.750 4.220 -0.470 RESID 442 (A): C 178.819 178.819 179.281 -0.462 RESID 442 (A): CA 55.781 55.781 55.100 0.681 RESID 442 (A): CB 17.984 17.984 18.491 -0.506 RESID 442 (A): H 9.007 9.007 8.827 0.180 RESID 443 (S): N 112.044 112.044 113.732 -1.688 RESID 443 (S): HA 4.024 4.024 4.266 -0.242 RESID 443 (S): C 177.346 177.346 176.319 1.027 RESID 443 (S): CA 61.536 61.536 61.406 0.130 RESID 443 (S): CB 61.888 61.888 62.873 -0.985 RESID 443 (S): H 8.535 8.535 8.470 0.065 RESID 444 (F): N 121.807 121.807 121.270 0.537 RESID 444 (F): HA 4.197 4.197 4.421 -0.224 RESID 444 (F): C 177.999 177.999 176.552 1.447 RESID 444 (F): CA 61.065 61.065 59.294 1.771 RESID 444 (F): CB 39.127 39.127 39.282 -0.155 RESID 444 (F): H 7.765 7.765 7.738 0.027 RESID 445 (A): N 121.823 121.823 124.037 -2.214 RESID 445 (A): HA 3.808 3.808 4.045 -0.237 RESID 445 (A): C 178.449 178.449 179.184 -0.735 RESID 445 (A): CA 55.452 55.452 55.333 0.119 RESID 445 (A): CB 18.226 18.226 18.470 -0.244 RESID 445 (A): H 7.819 7.819 7.572 0.247 RESID 446 (L): N 116.706 116.706 115.614 1.092 RESID 446 (L): HA 3.948 3.948 4.190 -0.242 RESID 446 (L): C 179.665 179.665 178.745 0.920 RESID 446 (L): CA 57.702 57.702 57.559 0.143 RESID 446 (L): CB 40.517 40.517 41.345 -0.828 RESID 446 (L): H 8.349 8.349 7.525 0.824 RESID 447 (R): N 121.262 121.262 120.174 1.088 RESID 447 (R): HA 4.037 4.037 4.096 -0.059 RESID 447 (R): C 178.344 178.344 178.229 0.115 RESID 447 (R): CA 59.089 59.089 58.649 0.440 RESID 447 (R): CB 30.070 30.070 29.132 0.938 RESID 447 (R): H 7.861 7.861 7.550 0.311 RESID 448 (F): N 121.152 121.152 120.402 0.750 RESID 448 (F): HA 3.832 3.832 4.134 -0.302 RESID 448 (F): C 179.049 179.049 177.379 1.670 RESID 448 (F): CA 62.009 62.009 62.181 -0.172 RESID 448 (F): CB 38.523 38.523 39.042 -0.519 RESID 448 (F): H 8.288 8.288 7.915 0.373 RESID 449 (L): N 119.715 119.715 115.259 4.456 RESID 449 (L): HA 3.995 3.995 4.574 -0.579 RESID 449 (L): C 178.491 178.491 178.830 -0.339 RESID 449 (L): CA 57.757 57.757 57.170 0.586 RESID 449 (L): CB 41.865 41.865 40.601 1.264 RESID 449 (L): H 8.304 8.304 7.734 0.570 RESID 450 (E): N 122.098 122.098 122.674 -0.576 RESID 450 (E): HA 3.943 3.943 4.087 -0.144 RESID 450 (E): C 179.460 179.460 179.118 0.342 RESID 450 (E): CA 59.762 59.762 59.667 0.095 RESID 450 (E): CB 29.477 29.477 29.346 0.131 RESID 450 (E): H 8.488 8.488 8.414 0.074 RESID 451 (N): N 118.672 118.672 117.651 1.021 RESID 451 (N): HA 4.322 4.322 4.410 -0.088 RESID 451 (N): C 177.302 177.302 177.162 0.140 RESID 451 (N): CA 56.468 56.468 55.819 0.649 RESID 451 (N): CB 38.152 38.152 38.610 -0.458 RESID 451 (N): H 7.901 7.901 7.740 0.161 RESID 452 (F): N 123.458 123.458 120.822 2.636 RESID 452 (F): HA 4.230 4.230 4.186 0.044 RESID 452 (F): C 177.395 177.395 177.141 0.254 RESID 452 (F): CA 60.047 60.047 60.363 -0.316 RESID 452 (F): CB 39.763 39.763 39.381 0.382 RESID 452 (F): H 8.269 8.269 7.758 0.511 RESID 453 (C): N 115.813 115.813 117.760 -1.947 RESID 453 (C): HA 3.728 3.728 3.779 -0.051 RESID 453 (C): C 176.686 176.686 176.806 -0.120 RESID 453 (C): CA 63.924 63.924 60.983 2.941 RESID 453 (C): CB 26.763 26.763 26.807 -0.044 RESID 453 (C): H 8.772 8.772 8.228 0.544 RESID 454 (H): N 118.967 118.967 121.505 -2.538 RESID 454 (H): HA 4.371 4.371 4.124 0.247 RESID 454 (H): C 179.794 179.794 177.064 2.730 RESID 454 (H): CA 59.346 59.346 60.013 -0.667 RESID 454 (H): CB 28.410 28.410 29.856 -1.446 RESID 454 (H): H 8.104 8.104 7.925 0.179 RESID 455 (S): N 119.235 119.235 113.788 5.447 RESID 455 (S): C 173.964 173.964 176.357 -2.393 RESID 455 (S): CB 62.099 62.099 62.622 -0.523 RESID 455 (S): H 8.061 8.061 7.608 0.453 RESID 456 (L): N 117.677 117.677 120.019 -2.342 RESID 456 (L): HA 3.668 3.668 4.286 -0.618 RESID 456 (L): C 175.180 175.180 175.680 -0.500 RESID 456 (L): CA 54.884 54.884 54.528 0.356 RESID 456 (L): CB 42.982 42.982 41.590 1.392 RESID 456 (L): H 7.059 7.059 6.844 0.215 RESID 457 (Q): N 113.249 113.249 111.927 1.322 RESID 457 (Q): HA 3.794 3.794 3.865 -0.071 RESID 457 (Q): C 174.008 174.008 174.831 -0.823 RESID 457 (Q): CA 56.859 56.859 56.771 0.088 RESID 457 (Q): CB 26.526 26.526 26.282 0.244 RESID 457 (Q): H 7.571 7.571 7.471 0.100 RESID 458 (C): N 114.503 114.503 117.143 -2.640 RESID 458 (C): HA 4.775 4.775 4.586 0.189 RESID 458 (C): C 174.218 174.218 173.540 0.678 RESID 458 (C): CA 54.632 54.632 57.311 -2.679 RESID 458 (C): CB 28.596 28.596 29.863 -1.267 RESID 458 (C): H 8.131 8.131 7.499 0.632 RESID 459 (D): N 118.622 118.622 121.878 -3.256 RESID 459 (D): HA 4.212 4.212 4.633 -0.421 RESID 459 (D): C 175.727 175.727 174.630 1.097 RESID 459 (D): CA 56.014 56.014 53.765 2.249 RESID 459 (D): CB 41.918 41.918 43.711 -1.793 RESID 459 (D): H 8.280 8.280 8.078 0.202 RESID 460 (N): N 116.738 116.738 114.333 2.405 RESID 460 (N): HA 4.657 4.657 4.330 0.327 RESID 460 (N): C 173.921 173.921 175.144 -1.223 RESID 460 (N): CA 53.453 53.453 54.540 -1.087 RESID 460 (N): CB 38.186 38.186 37.707 0.479 RESID 460 (N): H 8.851 8.851 8.816 0.035 RESID 461 (L): N 118.177 118.177 117.901 0.276 RESID 461 (L): HA 4.172 4.172 4.568 -0.396 RESID 461 (L): C 174.707 174.707 175.413 -0.706 RESID 461 (L): CA 57.495 57.495 56.006 1.489 RESID 461 (L): CB 44.484 44.484 42.656 1.828 RESID 461 (L): H 7.823 7.823 8.210 -0.387 RESID 462 (L): N 112.916 112.916 110.268 2.648 RESID 462 (L): HA 5.754 5.754 5.192 0.562 RESID 462 (L): C 177.350 177.350 174.811 2.539 RESID 462 (L): CA 52.335 52.335 53.443 -1.108 RESID 462 (L): CB 44.914 44.914 45.418 -0.504 RESID 462 (L): H 7.537 7.537 7.179 0.358 RESID 463 (S): N 113.745 113.745 114.217 -0.472 RESID 463 (S): HA 4.683 4.683 4.676 0.007 RESID 463 (S): C 173.358 173.358 174.214 -0.856 RESID 463 (S): CA 56.643 56.643 58.000 -1.357 RESID 463 (S): CB 65.490 65.490 65.582 -0.092 RESID 463 (S): H 8.533 8.533 8.172 0.361 RESID 464 (S): N 120.184 120.184 118.398 1.786 RESID 464 (S): HA 4.915 4.915 4.535 0.380 RESID 464 (S): C 173.149 173.149 173.993 -0.844 RESID 464 (S): CA 59.481 59.481 59.557 -0.076 RESID 464 (S): CB 63.716 63.716 63.502 0.214 RESID 464 (S): H 8.763 8.763 8.520 0.243 RESID 465 (Q): N 121.923 121.923 119.510 2.413 RESID 465 (Q): HA 4.516 4.516 4.749 -0.233 RESID 465 (Q): CA 52.438 52.438 52.924 -0.486 RESID 465 (Q): CB 29.992 29.992 29.142 0.851 RESID 465 (Q): H 8.197 8.197 8.039 0.158 RESID 466 (P): HA 3.153 3.153 4.412 -1.259 RESID 466 (P): C 176.898 176.898 177.025 -0.127 RESID 466 (P): CA 62.110 62.110 62.525 -0.415 RESID 466 (P): CB 31.890 31.890 32.407 -0.517 RESID 467 (F): N 120.533 120.533 116.841 3.692 RESID 467 (F): HA 4.175 4.175 4.363 -0.188 RESID 467 (F): C 175.453 175.453 175.889 -0.436 RESID 467 (F): CA 58.881 58.881 59.713 -0.832 RESID 467 (F): CB 39.737 39.737 38.800 0.937 RESID 467 (F): H 8.466 8.466 8.532 -0.066 N HA C CA CB H RESID 353 (M): 3.830 -0.686 ----- -1.551 -0.212 -0.323 RESID 354 (M): ----- -0.221 1.263 1.927 -1.582 ----- RESID 355 (S): 5.330 -0.037 -0.336 0.753 -0.017 -0.173 RESID 356 (T): 1.132 -0.417 -0.219 -0.492 0.424 -0.122 RESID 357 (V): -1.832 -0.141 -2.486 0.050 0.087 0.064 RESID 358 (C): 4.993 0.220 -1.090 0.241 0.422 -1.007 RESID 359 (V): 2.464 -0.228 -0.872 0.177 0.442 -0.152 RESID 360 (Y): 3.684 -0.325 -0.857 1.936 0.415 0.915 RESID 361 (V): -5.852 0.573 -0.293 -2.131 2.568 0.186 RESID 362 (N): -0.507 -0.987 -0.760 -0.101 -2.262 0.833 RESID 363 (K): -2.949 -0.361 -0.723 -0.563 -0.278 -0.112 RESID 364 (H): -2.204 0.212 -1.080 -2.034 -0.440 -0.309 RESID 365 (G): -0.697 ----- 8.771 -0.527 ----- -0.545 RESID 366 (N): -1.233 0.090 1.090 0.423 -1.708 0.173 RESID 367 (F): 2.556 0.066 0.169 -3.122 -0.958 -0.040 RESID 368 (G): 0.798 ----- ----- 0.187 ----- 0.105 RESID 369 (P): ----- -0.482 1.414 0.882 1.206 ----- RESID 370 (H): -3.703 0.311 2.131 -0.855 2.155 1.438 RESID 371 (L): 1.058 0.057 -0.963 0.319 -0.379 -1.157 RESID 372 (D): -1.829 -0.173 ----- -1.524 -1.313 0.183 RESID 373 (P): ----- -0.275 0.042 0.205 1.014 ----- RESID 374 (K): -4.132 -0.223 0.258 0.056 -0.036 0.056 RESID 375 (R): -3.060 -0.042 0.791 -0.827 0.605 -0.877 RESID 376 (I): 4.335 -0.376 1.584 -0.945 -2.278 0.128 RESID 377 (Q): -1.993 -0.632 -1.742 1.028 -0.773 -0.086 RESID 378 (Q): -4.043 -0.090 -0.626 -1.076 0.191 -0.614 RESID 379 (L): 1.637 -0.368 ----- 1.228 0.381 -0.282 RESID 380 (P): ----- 0.005 -2.944 -0.718 -0.694 ----- RESID 381 (D): -2.042 -0.424 0.340 1.242 0.150 -0.551 RESID 382 (H): -2.459 0.178 -1.665 -0.028 -0.652 -0.164 RESID 383 (F): -2.923 -0.248 0.096 -0.368 1.244 0.978 RESID 384 (G): -1.175 ----- ----- -0.703 ----- 0.357 RESID 385 (P): ----- -0.305 -0.001 -1.419 2.628 ----- RESID 386 (G): 0.296 ----- ----- 0.726 ----- -0.157 RESID 387 (P): ----- -0.054 1.622 0.652 0.438 ----- RESID 388 (V): -3.365 -0.222 -1.986 0.243 -0.645 -0.009 RESID 389 (N): -1.942 -0.323 -1.767 0.460 -0.648 -0.084 RESID 390 (V): 0.299 -0.257 -0.448 -0.624 0.925 -0.756 RESID 391 (V): -0.017 -0.375 -0.846 0.507 0.727 -0.242 RESID 392 (L): -0.537 -0.445 -0.574 0.239 0.803 0.836 RESID 393 (R): -2.586 -0.545 -1.240 1.117 -0.788 -0.384 RESID 394 (R): -3.682 -0.087 1.696 2.475 1.734 0.254 RESID 395 (I): -0.875 -1.016 -0.694 0.653 1.261 0.905 RESID 396 (V): 2.819 -0.480 -0.415 1.300 0.417 0.406 RESID 397 (Q): -0.200 -0.336 -1.057 -0.350 1.724 0.490 RESID 398 (A): -3.124 0.054 0.660 0.483 -0.445 0.352 RESID 399 (C): -0.312 -0.489 0.170 2.411 -0.231 0.137 RESID 400 (V): -0.039 -0.461 1.367 0.370 -0.099 -0.227 RESID 401 (D): 0.336 0.094 0.156 -0.440 -0.848 0.987 RESID 402 (C): -0.948 -0.275 -1.583 1.872 1.878 -0.118 RESID 403 (A): 0.081 -0.212 1.296 1.456 1.230 0.260 RESID 404 (L): -3.035 -0.247 ----- 3.012 0.088 0.037 RESID 405 (E): ----- 0.585 -1.740 -2.133 1.567 ----- RESID 406 (T): 7.091 -0.474 -1.429 1.363 0.388 -0.193 RESID 407 (K): -2.475 -1.927 -0.395 0.293 0.710 -0.105 RESID 408 (T): 0.067 -0.815 -0.877 -0.409 -0.921 -0.526 RESID 409 (V): -2.563 -0.546 -1.243 0.599 0.384 -0.915 RESID 410 (F): -1.487 -0.712 1.165 3.120 1.154 -0.415 RESID 411 (G): -3.660 ----- -0.573 0.145 ----- -0.128 RESID 412 (Y): -0.671 -0.001 0.881 -0.334 -1.289 -0.192 RESID 413 (L): 5.034 -0.498 0.072 0.539 -1.600 0.096 RESID 414 (K): 2.348 -0.022 ----- 0.114 0.507 0.261 RESID 415 (P): ----- -0.278 -0.152 1.159 0.259 ----- RESID 416 (D): 2.068 -0.058 0.070 -0.579 -1.320 -0.012 RESID 417 (N): -1.075 0.044 0.794 -0.230 1.098 0.436 RESID 418 (R): -2.039 -0.162 -0.972 1.031 1.008 -0.145 RESID 419 (G): 1.036 ----- 0.215 0.667 ----- 0.099 RESID 420 (G): 0.462 ----- -0.867 -1.274 ----- 0.234 RESID 421 (E): -2.948 -0.464 0.265 -0.876 0.896 0.004 RESID 422 (V): -0.572 -0.205 0.847 1.504 -1.249 -0.091 RESID 423 (I): 1.427 -0.183 -0.056 -1.429 -2.406 0.709 RESID 424 (T): -0.300 0.464 0.674 -0.159 1.990 0.473 RESID 425 (A): -4.146 -0.076 0.127 0.135 1.600 0.134 RESID 426 (S): -1.603 -0.028 0.028 -1.192 1.330 0.409 RESID 427 (F): -8.844 0.161 0.723 0.375 -1.572 -0.137 RESID 428 (D): -9.474 0.211 -0.342 1.296 -0.545 0.572 RESID 429 (G): -0.306 ----- -0.670 0.790 ----- 0.045 RESID 430 (E): -1.614 -0.178 -1.141 -0.732 3.106 -0.264 RESID 431 (T): -0.256 -0.600 -1.047 0.853 0.675 -0.200 RESID 432 (H): -1.181 -0.316 -0.389 -0.776 0.285 -0.368 RESID 433 (S): -1.756 -0.089 0.109 0.748 0.810 0.139 RESID 434 (I): 2.756 -0.329 -1.112 0.202 2.287 0.433 RESID 435 (Q): 2.048 -0.452 1.307 -0.210 -1.983 -0.095 RESID 436 (L): -1.191 -0.735 ----- 1.243 -2.865 0.034 RESID 437 (P): ----- -0.141 ----- 0.388 -0.959 ----- RESID 438 (P): ----- -0.602 -0.458 0.481 -1.329 ----- RESID 439 (V): 1.435 -0.213 ----- 1.077 0.350 0.344 RESID 440 (N): ----- 0.069 0.403 -0.120 0.106 ----- RESID 441 (S): -3.643 0.069 -0.488 -1.149 0.683 -0.521 RESID 442 (A): -1.103 -0.470 -0.462 0.681 -0.506 0.180 RESID 443 (S): -1.688 -0.242 1.027 0.130 -0.985 0.065 RESID 444 (F): 0.537 -0.224 1.447 1.771 -0.155 0.027 RESID 445 (A): -2.214 -0.237 -0.735 0.119 -0.244 0.247 RESID 446 (L): 1.092 -0.242 0.920 0.143 -0.828 0.824 RESID 447 (R): 1.088 -0.059 0.115 0.440 0.938 0.311 RESID 448 (F): 0.750 -0.302 1.670 -0.172 -0.519 0.373 RESID 449 (L): 4.456 -0.579 -0.339 0.586 1.264 0.570 RESID 450 (E): -0.576 -0.144 0.342 0.095 0.131 0.074 RESID 451 (N): 1.021 -0.088 0.140 0.649 -0.458 0.161 RESID 452 (F): 2.636 0.044 0.254 -0.316 0.382 0.511 RESID 453 (C): -1.947 -0.051 -0.120 2.941 -0.044 0.544 RESID 454 (H): -2.538 0.247 2.730 -0.667 -1.446 0.179 RESID 455 (S): 5.447 ----- -2.393 ----- -0.523 0.453 RESID 456 (L): -2.342 -0.618 -0.500 0.356 1.392 0.215 RESID 457 (Q): 1.322 -0.071 -0.823 0.088 0.244 0.100 RESID 458 (C): -2.640 0.189 0.678 -2.679 -1.267 0.632 RESID 459 (D): -3.256 -0.421 1.097 2.249 -1.793 0.202 RESID 460 (N): 2.405 0.327 -1.223 -1.087 0.479 0.035 RESID 461 (L): 0.276 -0.396 -0.706 1.489 1.828 -0.387 RESID 462 (L): 2.648 0.562 2.539 -1.108 -0.504 0.358 RESID 463 (S): -0.472 0.007 -0.856 -1.357 -0.092 0.361 RESID 464 (S): 1.786 0.380 -0.844 -0.076 0.214 0.243 RESID 465 (Q): 2.413 -0.233 ----- -0.486 0.851 0.158 RESID 466 (P): ----- -1.259 -0.127 -0.415 -0.517 ----- RESID 467 (F): 3.692 -0.188 -0.436 -0.832 0.937 -0.066 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 103 Average Difference: 0.397 +/- 2.802 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 123 Average Difference: 0.206 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.370 ppm Count: 104 Average Difference: 0.046 +/- 1.376 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 115 Average Difference: -0.157 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 108 Average Difference: -0.081 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 103 Average Difference: -0.078 +/- 0.440 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.859 -0.336 RESID 352 (H): C 175.278 175.278 173.564 1.714 RESID 352 (H): CA 56.560 56.560 56.398 0.162 RESID 352 (H): CB 30.832 30.832 30.971 -0.139 RESID 353 (M): N 121.809 121.809 119.901 1.908 RESID 353 (M): HA 3.712 3.712 4.616 -0.904 RESID 353 (M): CA 55.533 55.533 56.122 -0.589 RESID 353 (M): CB 32.769 32.769 33.551 -0.782 RESID 353 (M): H 8.237 8.237 8.320 -0.083 RESID 354 (M): HA 4.566 4.566 4.788 -0.222 RESID 354 (M): C 176.111 176.111 174.356 1.755 RESID 354 (M): CA 55.274 55.274 54.024 1.250 RESID 354 (M): CB 32.729 32.729 35.155 -2.426 RESID 355 (S): N 118.671 118.671 115.005 3.666 RESID 355 (S): HA 4.464 4.464 4.624 -0.160 RESID 355 (S): C 173.575 173.575 174.187 -0.612 RESID 355 (S): CA 58.925 58.925 59.076 -0.151 RESID 355 (S): CB 64.029 64.029 64.123 -0.093 RESID 355 (S): H 8.302 8.302 8.768 -0.466 RESID 356 (T): N 115.456 115.456 112.720 2.736 RESID 356 (T): HA 4.834 4.834 5.212 -0.378 RESID 356 (T): C 173.087 173.087 173.444 -0.357 RESID 356 (T): CA 60.303 60.303 60.817 -0.514 RESID 356 (T): CB 72.009 72.009 71.309 0.700 RESID 356 (T): H 8.011 8.011 8.146 -0.135 RESID 357 (V): N 117.923 117.923 120.107 -2.184 RESID 357 (V): HA 4.481 4.481 4.609 -0.128 RESID 357 (V): C 171.401 171.401 173.935 -2.534 RESID 357 (V): CA 60.284 60.284 60.263 0.021 RESID 357 (V): CB 35.849 35.849 35.914 -0.066 RESID 357 (V): H 8.562 8.562 8.853 -0.291 RESID 358 (C): N 125.284 125.284 120.768 4.516 RESID 358 (C): HA 4.976 4.976 5.366 -0.390 RESID 358 (C): C 172.572 172.572 175.079 -2.507 RESID 358 (C): CA 57.114 57.114 56.318 0.796 RESID 358 (C): CB 29.140 29.140 28.903 0.237 RESID 358 (C): H 7.865 7.865 8.855 -0.990 RESID 359 (V): N 125.792 125.792 120.468 5.324 RESID 359 (V): HA 4.355 4.355 4.664 -0.309 RESID 359 (V): C 173.812 173.812 174.322 -0.510 RESID 359 (V): CA 60.846 60.846 60.361 0.485 RESID 359 (V): CB 35.405 35.405 32.295 3.110 RESID 359 (V): H 8.481 8.481 8.641 -0.160 RESID 360 (Y): N 127.355 127.355 127.342 0.013 RESID 360 (Y): HA 4.629 4.629 4.747 -0.118 RESID 360 (Y): C 174.724 174.724 176.122 -1.398 RESID 360 (Y): CA 58.565 58.565 57.463 1.102 RESID 360 (Y): CB 40.074 40.074 38.124 1.950 RESID 360 (Y): H 9.475 9.475 8.875 0.600 RESID 361 (V): N 120.276 120.276 126.233 -5.957 RESID 361 (V): HA 4.631 4.631 4.155 0.476 RESID 361 (V): C 175.388 175.388 176.241 -0.853 RESID 361 (V): CA 60.913 60.913 62.780 -1.867 RESID 361 (V): CB 34.079 34.079 30.263 3.816 RESID 361 (V): H 7.988 7.988 7.679 0.309 RESID 362 (N): N 126.964 126.964 126.977 -0.013 RESID 362 (N): HA 4.017 4.017 4.949 -0.932 RESID 362 (N): C 175.159 175.159 176.256 -1.097 RESID 362 (N): CA 51.243 51.243 51.675 -0.432 RESID 362 (N): CB 36.264 36.264 38.373 -2.109 RESID 362 (N): H 9.161 9.161 8.067 1.094 RESID 363 (K): N 123.352 123.352 125.234 -1.882 RESID 363 (K): HA 3.870 3.870 4.161 -0.291 RESID 363 (K): C 176.047 176.047 176.996 -0.949 RESID 363 (K): CA 57.107 57.107 57.964 -0.857 RESID 363 (K): CB 31.373 31.373 31.782 -0.409 RESID 363 (K): H 8.314 8.314 7.952 0.362 RESID 364 (H): N 116.075 116.075 118.701 -2.626 RESID 364 (H): HA 4.689 4.689 4.458 0.231 RESID 364 (H): C 174.715 174.715 175.791 -1.076 RESID 364 (H): CA 55.012 55.012 57.465 -2.453 RESID 364 (H): CB 29.891 29.891 29.873 0.018 RESID 364 (H): H 7.570 7.570 7.917 -0.347 RESID 365 (G): N 108.156 108.156 107.765 0.391 RESID 365 (G): C 182.453 182.453 173.591 8.862 RESID 365 (G): CA 44.529 44.529 44.264 0.265 RESID 365 (G): H 6.994 6.994 7.560 -0.566 RESID 366 (N): N 116.480 116.480 117.706 -1.226 RESID 366 (N): HA 4.346 4.346 4.237 0.109 RESID 366 (N): C 175.230 175.230 175.436 -0.206 RESID 366 (N): CA 52.012 52.012 52.386 -0.374 RESID 366 (N): CB 38.691 38.691 39.965 -1.274 RESID 366 (N): H 7.784 7.784 7.770 0.014 RESID 367 (F): N 122.388 122.388 120.372 2.016 RESID 367 (F): HA 4.516 4.516 4.396 0.120 RESID 367 (F): C 175.900 175.900 175.909 -0.009 RESID 367 (F): CA 56.533 56.533 59.700 -3.167 RESID 367 (F): CB 38.597 38.597 39.685 -1.088 RESID 367 (F): H 8.008 8.008 8.142 -0.134 RESID 368 (G): N 104.827 104.827 103.831 0.996 RESID 368 (G): CA 45.856 45.856 45.869 -0.013 RESID 368 (G): H 7.876 7.876 7.777 0.099 RESID 369 (P): HA 4.287 4.287 4.632 -0.345 RESID 369 (P): C 177.708 177.708 176.380 1.328 RESID 369 (P): CA 63.706 63.706 63.384 0.322 RESID 369 (P): CB 32.371 32.371 31.477 0.894 RESID 370 (H): N 115.028 115.028 118.862 -3.834 RESID 370 (H): HA 4.824 4.824 4.384 0.440 RESID 370 (H): C 176.449 176.449 174.842 1.607 RESID 370 (H): CA 56.534 56.534 58.474 -1.940 RESID 370 (H): CB 32.481 32.481 30.033 2.448 RESID 370 (H): H 9.004 9.004 7.665 1.339 RESID 371 (L): N 118.831 118.831 117.199 1.632 RESID 371 (L): HA 4.600 4.600 4.423 0.177 RESID 371 (L): C 174.200 174.200 175.314 -1.114 RESID 371 (L): CA 53.438 53.438 53.367 0.071 RESID 371 (L): CB 44.013 44.013 43.489 0.524 RESID 371 (L): H 6.418 6.418 7.632 -1.214 RESID 372 (D): N 121.305 121.305 121.874 -0.569 RESID 372 (D): HA 4.542 4.542 4.657 -0.115 RESID 372 (D): CA 50.994 50.994 52.323 -1.329 RESID 372 (D): CB 42.051 42.051 42.862 -0.812 RESID 372 (D): H 8.647 8.647 8.267 0.380 RESID 373 (P): HA 3.676 3.676 4.090 -0.414 RESID 373 (P): C 178.307 178.307 177.550 0.757 RESID 373 (P): CA 65.051 65.051 64.771 0.280 RESID 373 (P): CB 32.584 32.584 31.367 1.217 RESID 374 (K): N 114.433 114.433 118.049 -3.616 RESID 374 (K): HA 3.876 3.876 4.242 -0.366 RESID 374 (K): C 179.536 179.536 179.629 -0.093 RESID 374 (K): CA 58.895 58.895 58.234 0.661 RESID 374 (K): CB 31.988 31.988 32.394 -0.406 RESID 374 (K): H 7.822 7.822 7.713 0.109 RESID 375 (R): N 116.776 116.776 121.465 -4.689 RESID 375 (R): HA 4.071 4.071 4.101 -0.030 RESID 375 (R): C 179.533 179.533 178.487 1.046 RESID 375 (R): CA 58.171 58.171 59.301 -1.130 RESID 375 (R): CB 30.703 30.703 30.225 0.478 RESID 375 (R): H 6.934 6.934 7.998 -1.064 RESID 376 (I): N 122.312 122.312 118.205 4.107 RESID 376 (I): HA 3.608 3.608 3.901 -0.293 RESID 376 (I): C 178.165 178.165 177.037 1.128 RESID 376 (I): CA 62.301 62.301 63.793 -1.492 RESID 376 (I): CB 35.290 35.290 37.231 -1.942 RESID 376 (I): H 7.859 7.859 8.023 -0.164 RESID 377 (Q): N 113.627 113.627 115.109 -1.482 RESID 377 (Q): HA 3.675 3.675 4.236 -0.561 RESID 377 (Q): C 176.527 176.527 177.407 -0.880 RESID 377 (Q): CA 58.008 58.008 57.007 1.002 RESID 377 (Q): CB 28.114 28.114 28.406 -0.292 RESID 377 (Q): H 7.436 7.436 7.546 -0.110 RESID 378 (Q): N 113.878 113.878 117.135 -3.257 RESID 378 (Q): HA 4.151 4.151 4.298 -0.147 RESID 378 (Q): C 176.485 176.485 177.330 -0.845 RESID 378 (Q): CA 55.275 55.275 56.291 -1.016 RESID 378 (Q): CB 29.305 29.305 29.639 -0.334 RESID 378 (Q): H 6.911 6.911 7.688 -0.777 RESID 379 (L): N 120.809 120.809 118.801 2.008 RESID 379 (L): HA 4.209 4.209 4.555 -0.346 RESID 379 (L): CA 54.029 54.029 53.350 0.679 RESID 379 (L): CB 40.701 40.701 40.745 -0.043 RESID 379 (L): H 7.368 7.368 7.376 -0.008 RESID 380 (P): HA 4.202 4.202 4.234 -0.032 RESID 380 (P): C 173.563 173.563 176.343 -2.780 RESID 380 (P): CA 62.226 62.226 62.282 -0.056 RESID 380 (P): CB 31.809 31.809 32.414 -0.605 RESID 381 (D): N 114.823 114.823 116.160 -1.337 RESID 381 (D): HA 4.226 4.226 4.602 -0.376 RESID 381 (D): C 176.275 176.275 175.687 0.588 RESID 381 (D): CA 56.506 56.506 54.442 2.064 RESID 381 (D): CB 41.676 41.676 41.247 0.429 RESID 381 (D): H 7.938 7.938 8.405 -0.467 RESID 382 (H): N 109.071 109.071 111.409 -2.338 RESID 382 (H): HA 5.004 5.004 4.860 0.144 RESID 382 (H): C 171.825 171.825 173.685 -1.860 RESID 382 (H): CA 54.485 54.485 54.425 0.060 RESID 382 (H): CB 31.499 31.499 31.271 0.228 RESID 382 (H): H 6.907 6.907 7.038 -0.131 RESID 383 (F): N 118.808 118.808 124.140 -5.332 RESID 383 (F): HA 4.416 4.416 4.631 -0.215 RESID 383 (F): C 174.826 174.826 174.919 -0.093 RESID 383 (F): CA 56.869 56.869 56.600 0.269 RESID 383 (F): CB 42.487 42.487 38.850 3.637 RESID 383 (F): H 9.270 9.270 8.795 0.475 RESID 384 (G): N 109.983 109.983 111.350 -1.367 RESID 384 (G): CA 43.554 43.554 44.406 -0.852 RESID 384 (G): H 8.620 8.620 8.023 0.597 RESID 385 (P): HA 4.793 4.793 4.714 0.079 RESID 385 (P): C 176.664 176.664 176.672 -0.008 RESID 385 (P): CA 60.975 60.975 62.397 -1.422 RESID 385 (P): CB 34.365 34.365 31.640 2.725 RESID 386 (G): N 111.540 111.540 111.571 -0.031 RESID 386 (G): CA 45.305 45.305 44.597 0.708 RESID 386 (G): H 8.149 8.149 8.268 -0.119 RESID 387 (P): HA 4.560 4.560 4.690 -0.130 RESID 387 (P): C 178.960 178.960 177.816 1.144 RESID 387 (P): CA 62.677 62.677 62.628 0.049 RESID 387 (P): CB 32.718 32.718 32.495 0.223 RESID 388 (V): N 120.620 120.620 125.142 -4.522 RESID 388 (V): HA 3.408 3.408 3.562 -0.154 RESID 388 (V): C 174.968 174.968 176.949 -1.981 RESID 388 (V): CA 66.130 66.130 66.548 -0.418 RESID 388 (V): CB 31.487 31.487 32.158 -0.671 RESID 388 (V): H 8.199 8.199 8.195 0.004 RESID 389 (N): N 115.337 115.337 116.468 -1.131 RESID 389 (N): HA 3.999 3.999 4.282 -0.283 RESID 389 (N): C 175.824 175.824 177.613 -1.789 RESID 389 (N): CA 57.233 57.233 56.495 0.738 RESID 389 (N): CB 37.039 37.039 37.634 -0.595 RESID 389 (N): H 8.482 8.482 8.673 -0.191 RESID 390 (V): N 120.067 120.067 120.273 -0.206 RESID 390 (V): HA 3.369 3.369 3.710 -0.341 RESID 390 (V): C 177.214 177.214 177.774 -0.560 RESID 390 (V): CA 65.722 65.722 65.968 -0.246 RESID 390 (V): CB 32.628 32.628 31.939 0.689 RESID 390 (V): H 6.572 6.572 7.446 -0.874 RESID 391 (V): N 119.134 119.134 119.725 -0.591 RESID 391 (V): HA 3.194 3.194 3.491 -0.297 RESID 391 (V): C 177.129 177.129 178.057 -0.928 RESID 391 (V): CA 67.411 67.411 66.909 0.502 RESID 391 (V): CB 31.914 31.914 31.252 0.662 RESID 391 (V): H 7.999 7.999 8.067 -0.068 RESID 392 (L): N 117.128 117.128 116.719 0.409 RESID 392 (L): HA 3.678 3.678 4.040 -0.362 RESID 392 (L): C 177.318 177.318 177.887 -0.569 RESID 392 (L): CA 58.536 58.536 59.010 -0.474 RESID 392 (L): CB 41.671 41.671 40.930 0.741 RESID 392 (L): H 8.138 8.138 7.724 0.414 RESID 393 (R): N 116.738 116.738 119.175 -2.437 RESID 393 (R): HA 3.407 3.407 3.983 -0.576 RESID 393 (R): C 177.184 177.184 178.061 -0.877 RESID 393 (R): CA 59.816 59.816 58.666 1.150 RESID 393 (R): CB 28.695 28.695 29.314 -0.620 RESID 393 (R): H 7.198 7.198 7.758 -0.560 RESID 394 (R): N 115.560 115.560 119.087 -3.527 RESID 394 (R): HA 3.728 3.728 3.919 -0.191 RESID 394 (R): C 179.665 179.665 178.274 1.391 RESID 394 (R): CA 59.877 59.877 57.403 2.474 RESID 394 (R): CB 30.526 30.526 28.651 1.875 RESID 394 (R): H 8.108 8.108 8.032 0.076 RESID 395 (I): N 119.091 119.091 119.298 -0.207 RESID 395 (I): HA 2.757 2.757 3.973 -1.216 RESID 395 (I): C 177.187 177.187 178.172 -0.985 RESID 395 (I): CA 64.340 64.340 63.395 0.945 RESID 395 (I): CB 38.192 38.192 36.805 1.387 RESID 395 (I): H 8.059 8.059 7.210 0.849 RESID 396 (V): N 121.155 121.155 119.535 1.620 RESID 396 (V): HA 3.194 3.194 2.947 0.247 RESID 396 (V): C 177.735 177.735 177.598 0.137 RESID 396 (V): CA 67.929 67.929 67.432 0.497 RESID 396 (V): CB 31.160 31.160 30.846 0.314 RESID 396 (V): H 8.226 8.226 7.412 0.814 RESID 397 (Q): N 118.553 118.553 118.598 -0.045 RESID 397 (Q): HA 3.723 3.723 4.050 -0.327 RESID 397 (Q): C 177.242 177.242 178.353 -1.111 RESID 397 (Q): CA 58.448 58.448 58.724 -0.276 RESID 397 (Q): CB 29.590 29.590 28.171 1.419 RESID 397 (Q): H 8.748 8.748 8.311 0.437 RESID 398 (A): N 119.896 119.896 123.329 -3.433 RESID 398 (A): HA 4.215 4.215 4.175 0.040 RESID 398 (A): C 180.149 180.149 179.171 0.978 RESID 398 (A): CA 55.379 55.379 54.843 0.536 RESID 398 (A): CB 18.061 18.061 18.789 -0.728 RESID 398 (A): H 7.853 7.853 7.638 0.215 RESID 399 (C): N 116.259 116.259 116.157 0.102 RESID 399 (C): HA 3.772 3.772 4.173 -0.401 RESID 399 (C): C 176.862 176.862 176.871 -0.009 RESID 399 (C): CA 65.964 65.964 64.718 1.246 RESID 399 (C): CB 27.177 27.177 27.985 -0.808 RESID 399 (C): H 8.032 8.032 7.934 0.098 RESID 400 (V): N 118.686 118.686 118.660 0.026 RESID 400 (V): HA 3.362 3.362 3.851 -0.489 RESID 400 (V): C 178.997 178.997 177.479 1.518 RESID 400 (V): CA 67.531 67.531 66.339 1.192 RESID 400 (V): CB 31.630 31.630 32.081 -0.451 RESID 400 (V): H 8.009 8.009 8.210 -0.201 RESID 401 (D): N 120.816 120.816 119.790 1.026 RESID 401 (D): HA 4.417 4.417 4.601 -0.184 RESID 401 (D): C 177.829 177.829 177.213 0.616 RESID 401 (D): CA 57.033 57.033 56.725 0.308 RESID 401 (D): CB 40.100 40.100 41.209 -1.109 RESID 401 (D): H 8.879 8.879 8.019 0.860 RESID 402 (C): N 116.191 116.191 118.226 -2.035 RESID 402 (C): HA 4.212 4.212 4.655 -0.443 RESID 402 (C): C 172.782 172.782 173.562 -0.780 RESID 402 (C): CA 60.279 60.279 58.165 2.114 RESID 402 (C): CB 28.407 28.407 27.802 0.605 RESID 402 (C): H 7.713 7.713 7.863 -0.150 RESID 403 (A): N 123.018 123.018 122.811 0.207 RESID 403 (A): HA 4.282 4.282 4.522 -0.240 RESID 403 (A): C 178.085 178.085 176.372 1.713 RESID 403 (A): CA 53.100 53.100 51.023 2.077 RESID 403 (A): CB 20.886 20.886 20.177 0.709 RESID 403 (A): H 7.418 7.418 7.380 0.038 RESID 404 (L): N 122.923 122.923 123.116 -0.193 RESID 404 (L): HA 4.082 4.082 4.296 -0.214 RESID 404 (L): CA 57.824 57.824 54.635 3.189 RESID 404 (L): CB 42.154 42.154 41.996 0.158 RESID 404 (L): H 8.120 8.120 8.166 -0.046 RESID 405 (E): HA 4.563 4.563 4.007 0.556 RESID 405 (E): C 175.383 175.383 177.201 -1.818 RESID 405 (E): CA 54.539 54.539 56.615 -2.076 RESID 405 (E): CB 30.486 30.486 29.017 1.469 RESID 406 (T): N 123.081 123.081 115.474 7.607 RESID 406 (T): HA 3.413 3.413 4.047 -0.634 RESID 406 (T): C 174.765 174.765 176.173 -1.408 RESID 406 (T): CA 67.890 67.890 66.283 1.607 RESID 406 (T): CB 69.280 69.280 68.876 0.404 RESID 406 (T): H 8.453 8.453 8.720 -0.267 RESID 407 (K): N 117.773 117.773 120.024 -2.251 RESID 407 (K): HA 2.393 2.393 3.966 -1.573 RESID 407 (K): C 178.064 178.064 178.067 -0.003 RESID 407 (K): CA 59.647 59.647 59.041 0.606 RESID 407 (K): CB 32.572 32.572 31.328 1.244 RESID 407 (K): H 8.608 8.608 8.696 -0.088 RESID 408 (T): N 115.442 115.442 114.760 0.682 RESID 408 (T): HA 3.428 3.428 4.158 -0.730 RESID 408 (T): C 175.430 175.430 176.252 -0.822 RESID 408 (T): CA 65.482 65.482 64.933 0.549 RESID 408 (T): CB 68.195 68.195 69.361 -1.165 RESID 408 (T): H 7.126 7.126 7.544 -0.418 RESID 409 (V): N 119.264 119.264 121.953 -2.689 RESID 409 (V): HA 3.366 3.366 4.008 -0.642 RESID 409 (V): C 177.013 177.013 177.942 -0.929 RESID 409 (V): CA 66.921 66.921 66.372 0.549 RESID 409 (V): CB 32.150 32.150 31.774 0.376 RESID 409 (V): H 6.636 6.636 7.582 -0.946 RESID 410 (F): N 118.326 118.326 120.083 -1.757 RESID 410 (F): HA 3.837 3.837 4.432 -0.595 RESID 410 (F): C 177.325 177.325 177.195 0.130 RESID 410 (F): CA 61.442 61.442 59.949 1.493 RESID 410 (F): CB 40.078 40.078 38.654 1.424 RESID 410 (F): H 8.350 8.350 8.817 -0.467 RESID 411 (G): N 102.220 102.220 107.166 -4.946 RESID 411 (G): C 174.461 174.461 175.230 -0.769 RESID 411 (G): CA 45.957 45.957 46.438 -0.481 RESID 411 (G): H 7.338 7.338 7.634 -0.296 RESID 412 (Y): N 117.518 117.518 118.812 -1.294 RESID 412 (Y): HA 4.362 4.362 4.329 0.033 RESID 412 (Y): C 176.330 176.330 175.307 1.023 RESID 412 (Y): CA 59.354 59.354 59.388 -0.034 RESID 412 (Y): CB 37.731 37.731 38.721 -0.990 RESID 412 (Y): H 7.304 7.304 7.410 -0.106 RESID 413 (L): N 121.224 121.224 116.826 4.398 RESID 413 (L): HA 4.244 4.244 4.698 -0.454 RESID 413 (L): C 175.509 175.509 175.158 0.351 RESID 413 (L): CA 53.918 53.918 53.574 0.344 RESID 413 (L): CB 41.568 41.568 43.688 -2.120 RESID 413 (L): H 7.332 7.332 7.154 0.178 RESID 414 (K): N 124.753 124.753 121.752 3.001 RESID 414 (K): HA 4.492 4.492 4.511 -0.019 RESID 414 (K): CA 53.283 53.283 53.114 0.169 RESID 414 (K): CB 32.657 32.657 32.218 0.439 RESID 414 (K): H 8.571 8.571 8.240 0.331 RESID 415 (P): HA 4.293 4.293 4.740 -0.447 RESID 415 (P): C 175.988 175.988 175.925 0.063 RESID 415 (P): CA 63.828 63.828 62.938 0.889 RESID 415 (P): CB 32.447 32.447 32.053 0.393 RESID 416 (D): N 122.538 122.538 119.657 2.881 RESID 416 (D): HA 4.593 4.593 4.635 -0.042 RESID 416 (D): C 175.522 175.522 175.598 -0.076 RESID 416 (D): CA 53.044 53.044 53.085 -0.041 RESID 416 (D): CB 43.178 43.178 43.157 0.021 RESID 416 (D): H 8.134 8.134 7.693 0.441 RESID 417 (N): N 120.148 120.148 120.808 -0.660 RESID 417 (N): HA 4.706 4.706 4.700 0.006 RESID 417 (N): C 175.776 175.776 176.396 -0.620 RESID 417 (N): CA 53.105 53.105 52.462 0.643 RESID 417 (N): CB 38.952 38.952 38.372 0.580 RESID 417 (N): H 8.985 8.985 8.671 0.314 RESID 418 (R): N 118.912 118.912 118.832 0.080 RESID 418 (R): HA 4.297 4.297 4.152 0.145 RESID 418 (R): C 176.089 176.089 177.106 -1.017 RESID 418 (R): CA 56.233 56.233 56.384 -0.151 RESID 418 (R): CB 31.657 31.657 29.779 1.878 RESID 418 (R): H 7.893 7.893 8.134 -0.241 RESID 419 (G): N 108.419 108.419 105.335 3.084 RESID 419 (G): C 174.846 174.846 174.696 0.150 RESID 419 (G): CA 45.932 45.932 44.940 0.992 RESID 419 (G): H 8.309 8.309 7.919 0.390 RESID 420 (G): N 108.971 108.971 108.542 0.429 RESID 420 (G): C 172.732 172.732 174.132 -1.400 RESID 420 (G): CA 43.680 43.680 45.120 -1.440 RESID 420 (G): H 8.015 8.015 7.917 0.098 RESID 421 (E): N 116.748 116.748 119.738 -2.990 RESID 421 (E): HA 3.829 3.829 4.421 -0.592 RESID 421 (E): C 175.535 175.535 175.142 0.393 RESID 421 (E): CA 55.873 55.873 55.133 0.740 RESID 421 (E): CB 31.224 31.224 31.112 0.112 RESID 421 (E): H 8.377 8.377 8.014 0.363 RESID 422 (V): N 119.246 119.246 119.926 -0.680 RESID 422 (V): HA 4.478 4.478 4.964 -0.486 RESID 422 (V): C 175.544 175.544 175.480 0.064 RESID 422 (V): CA 62.417 62.417 61.302 1.115 RESID 422 (V): CB 33.760 33.760 34.739 -0.979 RESID 422 (V): H 8.257 8.257 8.446 -0.189 RESID 423 (I): N 127.788 127.788 128.349 -0.561 RESID 423 (I): HA 4.316 4.316 4.498 -0.182 RESID 423 (I): C 175.218 175.218 175.191 0.027 RESID 423 (I): CA 57.203 57.203 58.572 -1.369 RESID 423 (I): CB 37.669 37.669 39.669 -2.000 RESID 423 (I): H 8.924 8.924 8.496 0.428 RESID 424 (T): N 117.789 117.789 118.536 -0.747 RESID 424 (T): HA 5.574 5.574 5.252 0.322 RESID 424 (T): C 173.765 173.765 173.224 0.541 RESID 424 (T): CA 59.692 59.692 59.736 -0.044 RESID 424 (T): CB 72.495 72.495 70.444 2.051 RESID 424 (T): H 8.920 8.920 8.566 0.354 RESID 425 (A): N 122.011 122.011 126.270 -4.259 RESID 425 (A): HA 4.399 4.399 4.756 -0.357 RESID 425 (A): C 175.323 175.323 175.569 -0.246 RESID 425 (A): CA 51.602 51.602 51.722 -0.120 RESID 425 (A): CB 23.187 23.187 21.955 1.232 RESID 425 (A): H 8.481 8.481 8.008 0.473 RESID 426 (S): N 117.354 117.354 121.594 -4.240 RESID 426 (S): HA 5.205 5.205 4.749 0.456 RESID 426 (S): C 173.809 173.809 173.557 0.252 RESID 426 (S): CA 56.733 56.733 59.907 -3.174 RESID 426 (S): CB 63.905 63.905 62.949 0.956 RESID 426 (S): H 8.928 8.928 8.559 0.369 RESID 427 (F): N 118.541 118.541 127.778 -9.237 RESID 427 (F): HA 4.682 4.682 4.659 0.023 RESID 427 (F): C 175.190 175.190 174.644 0.546 RESID 427 (F): CA 57.193 57.193 57.343 -0.150 RESID 427 (F): CB 39.421 39.421 42.499 -3.078 RESID 427 (F): H 8.070 8.070 8.892 -0.822 RESID 428 (D): N 119.471 119.471 125.689 -6.218 RESID 428 (D): HA 4.300 4.300 3.995 0.305 RESID 428 (D): C 175.894 175.894 176.354 -0.460 RESID 428 (D): CA 55.753 55.753 54.436 1.317 RESID 428 (D): CB 39.298 39.298 39.997 -0.699 RESID 428 (D): H 9.523 9.523 8.650 0.873 RESID 429 (G): N 104.321 104.321 103.819 0.502 RESID 429 (G): C 173.634 173.634 174.099 -0.465 RESID 429 (G): CA 45.734 45.734 44.836 0.898 RESID 429 (G): H 8.528 8.528 8.232 0.296 RESID 430 (E): N 118.392 118.392 119.544 -1.152 RESID 430 (E): HA 4.457 4.457 4.615 -0.158 RESID 430 (E): C 174.108 174.108 174.857 -0.749 RESID 430 (E): CA 54.264 54.264 54.196 0.068 RESID 430 (E): CB 34.191 34.191 32.198 1.993 RESID 430 (E): H 7.376 7.376 7.716 -0.340 RESID 431 (T): N 116.177 116.177 116.220 -0.043 RESID 431 (T): HA 4.285 4.285 4.295 -0.010 RESID 431 (T): C 173.086 173.086 173.980 -0.894 RESID 431 (T): CA 62.344 62.344 61.646 0.698 RESID 431 (T): CB 69.472 69.472 68.897 0.575 RESID 431 (T): H 8.245 8.245 8.483 -0.238 RESID 432 (H): N 126.549 126.549 129.115 -2.566 RESID 432 (H): HA 4.483 4.483 4.589 -0.106 RESID 432 (H): C 173.522 173.522 174.159 -0.637 RESID 432 (H): CA 54.649 54.649 56.033 -1.384 RESID 432 (H): CB 32.778 32.778 31.300 1.478 RESID 432 (H): H 8.786 8.786 8.553 0.233 RESID 433 (S): N 115.502 115.502 121.208 -5.706 RESID 433 (S): HA 5.766 5.766 5.863 -0.097 RESID 433 (S): C 173.435 173.435 173.801 -0.366 RESID 433 (S): CA 57.375 57.375 56.700 0.675 RESID 433 (S): CB 66.281 66.281 64.731 1.550 RESID 433 (S): H 8.630 8.630 8.281 0.349 RESID 434 (I): N 121.303 121.303 119.068 2.235 RESID 434 (I): HA 4.510 4.510 4.881 -0.371 RESID 434 (I): C 173.238 173.238 174.192 -0.954 RESID 434 (I): CA 59.345 59.345 59.187 0.158 RESID 434 (I): CB 43.489 43.489 41.925 1.564 RESID 434 (I): H 9.067 9.067 8.811 0.256 RESID 435 (Q): N 119.719 119.719 118.318 1.401 RESID 435 (Q): HA 4.764 4.764 5.375 -0.611 RESID 435 (Q): C 176.584 176.584 175.402 1.182 RESID 435 (Q): CA 54.171 54.171 54.473 -0.302 RESID 435 (Q): CB 30.372 30.372 31.897 -1.525 RESID 435 (Q): H 8.135 8.135 8.351 -0.216 RESID 436 (L): N 121.731 121.731 122.192 -0.461 RESID 436 (L): HA 4.161 4.161 4.993 -0.832 RESID 436 (L): CA 52.717 52.717 51.430 1.287 RESID 436 (L): CB 40.260 40.260 43.731 -3.471 RESID 436 (L): H 8.756 8.756 8.665 0.091 RESID 437 (P): HA 4.472 4.472 4.689 -0.217 RESID 437 (P): CA 61.389 61.389 61.166 0.223 RESID 437 (P): CB 30.180 30.180 30.931 -0.751 RESID 438 (P): HA 4.117 4.117 4.488 -0.371 RESID 438 (P): C 176.051 176.051 176.517 -0.466 RESID 438 (P): CA 62.915 62.915 61.938 0.977 RESID 438 (P): CB 30.753 30.753 33.443 -2.690 RESID 439 (V): N 121.526 121.526 115.549 5.977 RESID 439 (V): HA 3.931 3.931 4.303 -0.372 RESID 439 (V): CA 61.197 61.197 60.301 0.896 RESID 439 (V): CB 34.106 34.106 35.084 -0.978 RESID 439 (V): H 7.940 7.940 7.942 -0.002 RESID 440 (N): HA 4.788 4.788 4.807 -0.019 RESID 440 (N): C 174.227 174.227 173.508 0.719 RESID 440 (N): CA 52.810 52.810 52.759 0.051 RESID 440 (N): CB 40.085 40.085 39.443 0.642 RESID 441 (S): N 111.640 111.640 114.012 -2.372 RESID 441 (S): HA 4.811 4.811 4.797 0.014 RESID 441 (S): C 173.989 173.989 174.489 -0.500 RESID 441 (S): CA 56.309 56.309 55.883 0.426 RESID 441 (S): CB 66.096 66.096 65.157 0.939 RESID 441 (S): H 7.356 7.356 7.618 -0.262 RESID 442 (A): N 126.621 126.621 129.206 -2.585 RESID 442 (A): HA 3.750 3.750 4.169 -0.419 RESID 442 (A): C 178.819 178.819 178.980 -0.161 RESID 442 (A): CA 55.781 55.781 54.521 1.260 RESID 442 (A): CB 17.984 17.984 18.823 -0.839 RESID 442 (A): H 9.007 9.007 8.878 0.129 RESID 443 (S): N 112.044 112.044 114.635 -2.591 RESID 443 (S): HA 4.024 4.024 4.265 -0.241 RESID 443 (S): C 177.346 177.346 176.251 1.095 RESID 443 (S): CA 61.536 61.536 60.747 0.789 RESID 443 (S): CB 61.888 61.888 63.269 -1.381 RESID 443 (S): H 8.535 8.535 8.012 0.523 RESID 444 (F): N 121.807 121.807 121.540 0.267 RESID 444 (F): HA 4.197 4.197 4.477 -0.280 RESID 444 (F): C 177.999 177.999 175.932 2.067 RESID 444 (F): CA 61.065 61.065 59.186 1.879 RESID 444 (F): CB 39.127 39.127 39.580 -0.453 RESID 444 (F): H 7.765 7.765 7.389 0.376 RESID 445 (A): N 121.823 121.823 123.835 -2.012 RESID 445 (A): HA 3.808 3.808 4.008 -0.200 RESID 445 (A): C 178.449 178.449 179.105 -0.656 RESID 445 (A): CA 55.452 55.452 55.480 -0.028 RESID 445 (A): CB 18.226 18.226 18.339 -0.113 RESID 445 (A): H 7.819 7.819 7.701 0.118 RESID 446 (L): N 116.706 116.706 116.299 0.407 RESID 446 (L): HA 3.948 3.948 4.088 -0.140 RESID 446 (L): C 179.665 179.665 178.850 0.815 RESID 446 (L): CA 57.702 57.702 57.923 -0.222 RESID 446 (L): CB 40.517 40.517 41.317 -0.800 RESID 446 (L): H 8.349 8.349 7.584 0.765 RESID 447 (R): N 121.262 121.262 118.704 2.558 RESID 447 (R): HA 4.037 4.037 3.889 0.148 RESID 447 (R): C 178.344 178.344 177.853 0.491 RESID 447 (R): CA 59.089 59.089 58.529 0.560 RESID 447 (R): CB 30.070 30.070 29.429 0.641 RESID 447 (R): H 7.861 7.861 7.523 0.338 RESID 448 (F): N 121.152 121.152 119.668 1.484 RESID 448 (F): HA 3.832 3.832 4.249 -0.417 RESID 448 (F): C 179.049 179.049 177.116 1.933 RESID 448 (F): CA 62.009 62.009 61.722 0.287 RESID 448 (F): CB 38.523 38.523 39.424 -0.901 RESID 448 (F): H 8.288 8.288 7.785 0.503 RESID 449 (L): N 119.715 119.715 115.526 4.189 RESID 449 (L): HA 3.995 3.995 4.560 -0.565 RESID 449 (L): C 178.491 178.491 178.506 -0.015 RESID 449 (L): CA 57.757 57.757 57.388 0.369 RESID 449 (L): CB 41.865 41.865 41.529 0.336 RESID 449 (L): H 8.304 8.304 7.631 0.673 RESID 450 (E): N 122.098 122.098 122.746 -0.648 RESID 450 (E): HA 3.943 3.943 4.063 -0.120 RESID 450 (E): C 179.460 179.460 178.801 0.659 RESID 450 (E): CA 59.762 59.762 59.524 0.238 RESID 450 (E): CB 29.477 29.477 29.345 0.132 RESID 450 (E): H 8.488 8.488 8.067 0.421 RESID 451 (N): N 118.672 118.672 117.689 0.983 RESID 451 (N): HA 4.322 4.322 4.354 -0.032 RESID 451 (N): C 177.302 177.302 176.837 0.465 RESID 451 (N): CA 56.468 56.468 56.334 0.134 RESID 451 (N): CB 38.152 38.152 38.407 -0.255 RESID 451 (N): H 7.901 7.901 7.650 0.251 RESID 452 (F): N 123.458 123.458 120.034 3.424 RESID 452 (F): HA 4.230 4.230 4.272 -0.042 RESID 452 (F): C 177.395 177.395 176.916 0.479 RESID 452 (F): CA 60.047 60.047 60.982 -0.935 RESID 452 (F): CB 39.763 39.763 39.133 0.631 RESID 452 (F): H 8.269 8.269 7.577 0.692 RESID 453 (C): N 115.813 115.813 117.855 -2.042 RESID 453 (C): HA 3.728 3.728 3.836 -0.108 RESID 453 (C): C 176.686 176.686 176.608 0.078 RESID 453 (C): CA 63.924 63.924 59.621 4.303 RESID 453 (C): CB 26.763 26.763 26.680 0.083 RESID 453 (C): H 8.772 8.772 8.227 0.545 RESID 454 (H): N 118.967 118.967 120.762 -1.795 RESID 454 (H): HA 4.371 4.371 4.185 0.186 RESID 454 (H): C 179.794 179.794 176.763 3.031 RESID 454 (H): CA 59.346 59.346 60.498 -1.152 RESID 454 (H): CB 28.410 28.410 30.047 -1.637 RESID 454 (H): H 8.104 8.104 8.012 0.092 RESID 455 (S): N 119.235 119.235 114.197 5.038 RESID 455 (S): C 173.964 173.964 175.535 -1.571 RESID 455 (S): CB 62.099 62.099 62.142 -0.043 RESID 455 (S): H 8.061 8.061 7.448 0.613 RESID 456 (L): N 117.677 117.677 116.857 0.820 RESID 456 (L): HA 3.668 3.668 3.959 -0.291 RESID 456 (L): C 175.180 175.180 175.937 -0.757 RESID 456 (L): CA 54.884 54.884 54.809 0.075 RESID 456 (L): CB 42.982 42.982 41.616 1.366 RESID 456 (L): H 7.059 7.059 6.839 0.220 RESID 457 (Q): N 113.249 113.249 111.676 1.573 RESID 457 (Q): HA 3.794 3.794 3.819 -0.025 RESID 457 (Q): C 174.008 174.008 174.836 -0.828 RESID 457 (Q): CA 56.859 56.859 56.579 0.280 RESID 457 (Q): CB 26.526 26.526 26.290 0.236 RESID 457 (Q): H 7.571 7.571 7.228 0.343 RESID 458 (C): N 114.503 114.503 117.732 -3.229 RESID 458 (C): HA 4.775 4.775 4.474 0.301 RESID 458 (C): C 174.218 174.218 173.692 0.526 RESID 458 (C): CA 54.632 54.632 57.852 -3.220 RESID 458 (C): CB 28.596 28.596 29.768 -1.172 RESID 458 (C): H 8.131 8.131 7.510 0.621 RESID 459 (D): N 118.622 118.622 122.632 -4.010 RESID 459 (D): HA 4.212 4.212 4.625 -0.413 RESID 459 (D): C 175.727 175.727 175.189 0.538 RESID 459 (D): CA 56.014 56.014 53.189 2.825 RESID 459 (D): CB 41.918 41.918 43.350 -1.432 RESID 459 (D): H 8.280 8.280 8.052 0.228 RESID 460 (N): N 116.738 116.738 115.424 1.314 RESID 460 (N): HA 4.657 4.657 4.276 0.381 RESID 460 (N): C 173.921 173.921 175.528 -1.607 RESID 460 (N): CA 53.453 53.453 54.373 -0.920 RESID 460 (N): CB 38.186 38.186 37.880 0.306 RESID 460 (N): H 8.851 8.851 8.956 -0.105 RESID 461 (L): N 118.177 118.177 117.918 0.259 RESID 461 (L): HA 4.172 4.172 4.543 -0.371 RESID 461 (L): C 174.707 174.707 175.640 -0.933 RESID 461 (L): CA 57.495 57.495 56.383 1.112 RESID 461 (L): CB 44.484 44.484 42.646 1.838 RESID 461 (L): H 7.823 7.823 7.916 -0.093 RESID 462 (L): N 112.916 112.916 109.955 2.961 RESID 462 (L): HA 5.754 5.754 5.202 0.552 RESID 462 (L): C 177.350 177.350 174.754 2.596 RESID 462 (L): CA 52.335 52.335 53.275 -0.940 RESID 462 (L): CB 44.914 44.914 44.756 0.158 RESID 462 (L): H 7.537 7.537 7.245 0.292 RESID 463 (S): N 113.745 113.745 114.201 -0.456 RESID 463 (S): HA 4.683 4.683 4.664 0.019 RESID 463 (S): C 173.358 173.358 174.571 -1.213 RESID 463 (S): CA 56.643 56.643 58.077 -1.433 RESID 463 (S): CB 65.490 65.490 65.065 0.425 RESID 463 (S): H 8.533 8.533 8.486 0.047 RESID 464 (S): N 120.184 120.184 119.138 1.046 RESID 464 (S): HA 4.915 4.915 4.596 0.319 RESID 464 (S): C 173.149 173.149 174.463 -1.314 RESID 464 (S): CA 59.481 59.481 59.976 -0.495 RESID 464 (S): CB 63.716 63.716 63.531 0.185 RESID 464 (S): H 8.763 8.763 8.908 -0.145 RESID 465 (Q): N 121.923 121.923 119.033 2.890 RESID 465 (Q): HA 4.516 4.516 4.685 -0.169 RESID 465 (Q): CA 52.438 52.438 52.891 -0.453 RESID 465 (Q): CB 29.992 29.992 27.943 2.049 RESID 465 (Q): H 8.197 8.197 7.877 0.320 RESID 466 (P): HA 3.153 3.153 3.706 -0.553 RESID 466 (P): C 176.898 176.898 176.132 0.766 RESID 466 (P): CA 62.110 62.110 62.145 -0.035 RESID 466 (P): CB 31.890 31.890 32.036 -0.146 RESID 467 (F): N 120.533 120.533 117.151 3.382 RESID 467 (F): HA 4.175 4.175 4.421 -0.246 RESID 467 (F): C 175.453 175.453 176.037 -0.584 RESID 467 (F): CA 58.881 58.881 59.466 -0.585 RESID 467 (F): CB 39.737 39.737 38.898 0.839 RESID 467 (F): H 8.466 8.466 8.365 0.101 N HA C CA CB H RESID 353 (M): 1.908 -0.904 ----- -0.589 -0.782 -0.083 RESID 354 (M): ----- -0.222 1.755 1.250 -2.426 ----- RESID 355 (S): 3.666 -0.160 -0.612 -0.151 -0.093 -0.466 RESID 356 (T): 2.736 -0.378 -0.357 -0.514 0.700 -0.135 RESID 357 (V): -2.184 -0.128 -2.534 0.021 -0.066 -0.291 RESID 358 (C): 4.516 -0.390 -2.507 0.796 0.237 -0.990 RESID 359 (V): 5.324 -0.309 -0.510 0.485 3.110 -0.160 RESID 360 (Y): 0.013 -0.118 -1.398 1.102 1.950 0.600 RESID 361 (V): -5.957 0.476 -0.853 -1.867 3.816 0.309 RESID 362 (N): -0.013 -0.932 -1.097 -0.432 -2.109 1.094 RESID 363 (K): -1.882 -0.291 -0.949 -0.857 -0.409 0.362 RESID 364 (H): -2.626 0.231 -1.076 -2.453 0.018 -0.347 RESID 365 (G): 0.391 ----- 8.862 0.265 ----- -0.566 RESID 366 (N): -1.226 0.109 -0.206 -0.374 -1.274 0.014 RESID 367 (F): 2.016 0.120 -0.009 -3.167 -1.088 -0.134 RESID 368 (G): 0.996 ----- ----- -0.013 ----- 0.099 RESID 369 (P): ----- -0.345 1.328 0.322 0.894 ----- RESID 370 (H): -3.834 0.440 1.607 -1.940 2.448 1.339 RESID 371 (L): 1.632 0.177 -1.114 0.071 0.524 -1.214 RESID 372 (D): -0.569 -0.115 ----- -1.329 -0.812 0.380 RESID 373 (P): ----- -0.414 0.757 0.280 1.217 ----- RESID 374 (K): -3.616 -0.366 -0.093 0.661 -0.406 0.109 RESID 375 (R): -4.689 -0.030 1.046 -1.130 0.478 -1.064 RESID 376 (I): 4.107 -0.293 1.128 -1.492 -1.942 -0.164 RESID 377 (Q): -1.482 -0.561 -0.880 1.002 -0.292 -0.110 RESID 378 (Q): -3.257 -0.147 -0.845 -1.016 -0.334 -0.777 RESID 379 (L): 2.008 -0.346 ----- 0.679 -0.043 -0.008 RESID 380 (P): ----- -0.032 -2.780 -0.056 -0.605 ----- RESID 381 (D): -1.337 -0.376 0.588 2.064 0.429 -0.467 RESID 382 (H): -2.338 0.144 -1.860 0.060 0.228 -0.131 RESID 383 (F): -5.332 -0.215 -0.093 0.269 3.637 0.475 RESID 384 (G): -1.367 ----- ----- -0.852 ----- 0.597 RESID 385 (P): ----- 0.079 -0.008 -1.422 2.725 ----- RESID 386 (G): -0.031 ----- ----- 0.708 ----- -0.119 RESID 387 (P): ----- -0.130 1.144 0.049 0.223 ----- RESID 388 (V): -4.522 -0.154 -1.981 -0.418 -0.671 0.004 RESID 389 (N): -1.131 -0.283 -1.789 0.738 -0.595 -0.191 RESID 390 (V): -0.206 -0.341 -0.560 -0.246 0.689 -0.874 RESID 391 (V): -0.591 -0.297 -0.928 0.502 0.662 -0.068 RESID 392 (L): 0.409 -0.362 -0.569 -0.474 0.741 0.414 RESID 393 (R): -2.437 -0.576 -0.877 1.150 -0.620 -0.560 RESID 394 (R): -3.527 -0.191 1.391 2.474 1.875 0.076 RESID 395 (I): -0.207 -1.216 -0.985 0.945 1.387 0.849 RESID 396 (V): 1.620 0.247 0.137 0.497 0.314 0.814 RESID 397 (Q): -0.045 -0.327 -1.111 -0.276 1.419 0.437 RESID 398 (A): -3.433 0.040 0.978 0.536 -0.728 0.215 RESID 399 (C): 0.102 -0.401 -0.009 1.246 -0.808 0.098 RESID 400 (V): 0.026 -0.489 1.518 1.192 -0.451 -0.201 RESID 401 (D): 1.026 -0.184 0.616 0.308 -1.109 0.860 RESID 402 (C): -2.035 -0.443 -0.780 2.114 0.605 -0.150 RESID 403 (A): 0.207 -0.240 1.713 2.077 0.709 0.038 RESID 404 (L): -0.193 -0.214 ----- 3.189 0.158 -0.046 RESID 405 (E): ----- 0.556 -1.818 -2.076 1.469 ----- RESID 406 (T): 7.607 -0.634 -1.408 1.607 0.404 -0.267 RESID 407 (K): -2.251 -1.573 -0.003 0.606 1.244 -0.088 RESID 408 (T): 0.682 -0.730 -0.822 0.549 -1.165 -0.418 RESID 409 (V): -2.689 -0.642 -0.929 0.549 0.376 -0.946 RESID 410 (F): -1.757 -0.595 0.130 1.493 1.424 -0.467 RESID 411 (G): -4.946 ----- -0.769 -0.481 ----- -0.296 RESID 412 (Y): -1.294 0.033 1.023 -0.034 -0.990 -0.106 RESID 413 (L): 4.398 -0.454 0.351 0.344 -2.120 0.178 RESID 414 (K): 3.001 -0.019 ----- 0.169 0.439 0.331 RESID 415 (P): ----- -0.447 0.063 0.889 0.393 ----- RESID 416 (D): 2.881 -0.042 -0.076 -0.041 0.021 0.441 RESID 417 (N): -0.660 0.006 -0.620 0.643 0.580 0.314 RESID 418 (R): 0.080 0.145 -1.017 -0.151 1.878 -0.241 RESID 419 (G): 3.084 ----- 0.150 0.992 ----- 0.390 RESID 420 (G): 0.429 ----- -1.400 -1.440 ----- 0.098 RESID 421 (E): -2.990 -0.592 0.393 0.740 0.112 0.363 RESID 422 (V): -0.680 -0.486 0.064 1.115 -0.979 -0.189 RESID 423 (I): -0.561 -0.182 0.027 -1.369 -2.000 0.428 RESID 424 (T): -0.747 0.322 0.541 -0.044 2.051 0.354 RESID 425 (A): -4.259 -0.357 -0.246 -0.120 1.232 0.473 RESID 426 (S): -4.240 0.456 0.252 -3.174 0.956 0.369 RESID 427 (F): -9.237 0.023 0.546 -0.150 -3.078 -0.822 RESID 428 (D): -6.218 0.305 -0.460 1.317 -0.699 0.873 RESID 429 (G): 0.502 ----- -0.465 0.898 ----- 0.296 RESID 430 (E): -1.152 -0.158 -0.749 0.068 1.993 -0.340 RESID 431 (T): -0.043 -0.010 -0.894 0.698 0.575 -0.238 RESID 432 (H): -2.566 -0.106 -0.637 -1.384 1.478 0.233 RESID 433 (S): -5.706 -0.097 -0.366 0.675 1.550 0.349 RESID 434 (I): 2.235 -0.371 -0.954 0.158 1.564 0.256 RESID 435 (Q): 1.401 -0.611 1.182 -0.302 -1.525 -0.216 RESID 436 (L): -0.461 -0.832 ----- 1.287 -3.471 0.091 RESID 437 (P): ----- -0.217 ----- 0.223 -0.751 ----- RESID 438 (P): ----- -0.371 -0.466 0.977 -2.690 ----- RESID 439 (V): 5.977 -0.372 ----- 0.896 -0.978 -0.002 RESID 440 (N): ----- -0.019 0.719 0.051 0.642 ----- RESID 441 (S): -2.372 0.014 -0.500 0.426 0.939 -0.262 RESID 442 (A): -2.585 -0.419 -0.161 1.260 -0.839 0.129 RESID 443 (S): -2.591 -0.241 1.095 0.789 -1.381 0.523 RESID 444 (F): 0.267 -0.280 2.067 1.879 -0.453 0.376 RESID 445 (A): -2.012 -0.200 -0.656 -0.028 -0.113 0.118 RESID 446 (L): 0.407 -0.140 0.815 -0.222 -0.800 0.765 RESID 447 (R): 2.558 0.148 0.491 0.560 0.641 0.338 RESID 448 (F): 1.484 -0.417 1.933 0.287 -0.901 0.503 RESID 449 (L): 4.189 -0.565 -0.015 0.369 0.336 0.673 RESID 450 (E): -0.648 -0.120 0.659 0.238 0.132 0.421 RESID 451 (N): 0.983 -0.032 0.465 0.134 -0.255 0.251 RESID 452 (F): 3.424 -0.042 0.479 -0.935 0.631 0.692 RESID 453 (C): -2.042 -0.108 0.078 4.303 0.083 0.545 RESID 454 (H): -1.795 0.186 3.031 -1.152 -1.637 0.092 RESID 455 (S): 5.038 ----- -1.571 ----- -0.043 0.613 RESID 456 (L): 0.820 -0.291 -0.757 0.075 1.366 0.220 RESID 457 (Q): 1.573 -0.025 -0.828 0.280 0.236 0.343 RESID 458 (C): -3.229 0.301 0.526 -3.220 -1.172 0.621 RESID 459 (D): -4.010 -0.413 0.538 2.825 -1.432 0.228 RESID 460 (N): 1.314 0.381 -1.607 -0.920 0.306 -0.105 RESID 461 (L): 0.259 -0.371 -0.933 1.112 1.838 -0.093 RESID 462 (L): 2.961 0.552 2.596 -0.940 0.158 0.292 RESID 463 (S): -0.456 0.019 -1.213 -1.433 0.425 0.047 RESID 464 (S): 1.046 0.319 -1.314 -0.495 0.185 -0.145 RESID 465 (Q): 2.890 -0.169 ----- -0.453 2.049 0.320 RESID 466 (P): ----- -0.553 0.766 -0.035 -0.146 ----- RESID 467 (F): 3.382 -0.246 -0.584 -0.585 0.839 0.101 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 103 Average Difference: 0.356 +/- 2.903 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 123 Average Difference: 0.190 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.405 ppm Count: 104 Average Difference: 0.061 +/- 1.411 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 115 Average Difference: -0.143 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 108 Average Difference: -0.133 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 103 Average Difference: -0.084 +/- 0.462 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.624 -0.101 RESID 352 (H): C 175.278 175.278 175.600 -0.322 RESID 352 (H): CA 56.560 56.560 56.023 0.537 RESID 352 (H): CB 30.832 30.832 28.143 2.689 RESID 353 (M): N 121.809 121.809 119.165 2.644 RESID 353 (M): HA 3.712 3.712 4.514 -0.802 RESID 353 (M): CA 55.533 55.533 56.903 -1.370 RESID 353 (M): CB 32.769 32.769 32.850 -0.081 RESID 353 (M): H 8.237 8.237 7.991 0.246 RESID 354 (M): HA 4.566 4.566 4.748 -0.182 RESID 354 (M): C 176.111 176.111 174.912 1.199 RESID 354 (M): CA 55.274 55.274 53.294 1.980 RESID 354 (M): CB 32.729 32.729 34.082 -1.353 RESID 355 (S): N 118.671 118.671 114.022 4.649 RESID 355 (S): HA 4.464 4.464 4.560 -0.096 RESID 355 (S): C 173.575 173.575 173.703 -0.128 RESID 355 (S): CA 58.925 58.925 58.679 0.246 RESID 355 (S): CB 64.029 64.029 64.335 -0.306 RESID 355 (S): H 8.302 8.302 8.561 -0.259 RESID 356 (T): N 115.456 115.456 113.819 1.637 RESID 356 (T): HA 4.834 4.834 5.343 -0.509 RESID 356 (T): C 173.087 173.087 173.504 -0.417 RESID 356 (T): CA 60.303 60.303 60.847 -0.544 RESID 356 (T): CB 72.009 72.009 71.358 0.651 RESID 356 (T): H 8.011 8.011 8.242 -0.231 RESID 357 (V): N 117.923 117.923 118.587 -0.664 RESID 357 (V): HA 4.481 4.481 4.681 -0.201 RESID 357 (V): C 171.401 171.401 173.654 -2.253 RESID 357 (V): CA 60.284 60.284 60.046 0.238 RESID 357 (V): CB 35.849 35.849 35.577 0.272 RESID 357 (V): H 8.562 8.562 8.804 -0.242 RESID 358 (C): N 125.284 125.284 119.613 5.671 RESID 358 (C): HA 4.976 4.976 5.204 -0.228 RESID 358 (C): C 172.572 172.572 173.865 -1.293 RESID 358 (C): CA 57.114 57.114 57.042 0.072 RESID 358 (C): CB 29.140 29.140 30.477 -1.337 RESID 358 (C): H 7.865 7.865 8.823 -0.958 RESID 359 (V): N 125.792 125.792 118.052 7.740 RESID 359 (V): HA 4.355 4.355 5.051 -0.696 RESID 359 (V): C 173.812 173.812 174.048 -0.236 RESID 359 (V): CA 60.846 60.846 59.555 1.291 RESID 359 (V): CB 35.405 35.405 34.753 0.652 RESID 359 (V): H 8.481 8.481 8.627 -0.146 RESID 360 (Y): N 127.355 127.355 122.002 5.353 RESID 360 (Y): HA 4.629 4.629 4.906 -0.277 RESID 360 (Y): C 174.724 174.724 176.074 -1.350 RESID 360 (Y): CA 58.565 58.565 56.799 1.766 RESID 360 (Y): CB 40.074 40.074 38.629 1.445 RESID 360 (Y): H 9.475 9.475 8.629 0.846 RESID 361 (V): N 120.276 120.276 125.924 -5.648 RESID 361 (V): HA 4.631 4.631 4.249 0.382 RESID 361 (V): C 175.388 175.388 176.269 -0.881 RESID 361 (V): CA 60.913 60.913 62.967 -2.054 RESID 361 (V): CB 34.079 34.079 30.720 3.359 RESID 361 (V): H 7.988 7.988 8.569 -0.581 RESID 362 (N): N 126.964 126.964 126.952 0.012 RESID 362 (N): HA 4.017 4.017 4.860 -0.843 RESID 362 (N): C 175.159 175.159 175.996 -0.837 RESID 362 (N): CA 51.243 51.243 51.804 -0.561 RESID 362 (N): CB 36.264 36.264 38.550 -2.286 RESID 362 (N): H 9.161 9.161 8.292 0.869 RESID 363 (K): N 123.352 123.352 125.990 -2.638 RESID 363 (K): HA 3.870 3.870 4.264 -0.394 RESID 363 (K): C 176.047 176.047 176.602 -0.555 RESID 363 (K): CA 57.107 57.107 57.443 -0.336 RESID 363 (K): CB 31.373 31.373 31.586 -0.213 RESID 363 (K): H 8.314 8.314 8.236 0.078 RESID 364 (H): N 116.075 116.075 118.569 -2.494 RESID 364 (H): HA 4.689 4.689 4.568 0.121 RESID 364 (H): C 174.715 174.715 175.733 -1.018 RESID 364 (H): CA 55.012 55.012 57.202 -2.190 RESID 364 (H): CB 29.891 29.891 30.746 -0.855 RESID 364 (H): H 7.570 7.570 7.891 -0.321 RESID 365 (G): N 108.156 108.156 109.190 -1.034 RESID 365 (G): C 182.453 182.453 173.821 8.632 RESID 365 (G): CA 44.529 44.529 45.137 -0.608 RESID 365 (G): H 6.994 6.994 7.584 -0.590 RESID 366 (N): N 116.480 116.480 118.104 -1.624 RESID 366 (N): HA 4.346 4.346 4.354 -0.008 RESID 366 (N): C 175.230 175.230 174.751 0.479 RESID 366 (N): CA 52.012 52.012 51.408 0.604 RESID 366 (N): CB 38.691 38.691 40.260 -1.569 RESID 366 (N): H 7.784 7.784 7.775 0.009 RESID 367 (F): N 122.388 122.388 120.118 2.270 RESID 367 (F): HA 4.516 4.516 4.419 0.097 RESID 367 (F): C 175.900 175.900 175.411 0.489 RESID 367 (F): CA 56.533 56.533 58.824 -2.291 RESID 367 (F): CB 38.597 38.597 38.814 -0.217 RESID 367 (F): H 8.008 8.008 7.525 0.483 RESID 368 (G): N 104.827 104.827 104.823 0.004 RESID 368 (G): CA 45.856 45.856 45.831 0.024 RESID 368 (G): H 7.876 7.876 7.807 0.069 RESID 369 (P): HA 4.287 4.287 4.890 -0.603 RESID 369 (P): C 177.708 177.708 176.562 1.146 RESID 369 (P): CA 63.706 63.706 63.502 0.204 RESID 369 (P): CB 32.371 32.371 31.446 0.925 RESID 370 (H): N 115.028 115.028 117.176 -2.148 RESID 370 (H): HA 4.824 4.824 4.479 0.345 RESID 370 (H): C 176.449 176.449 174.705 1.744 RESID 370 (H): CA 56.534 56.534 58.936 -2.402 RESID 370 (H): CB 32.481 32.481 30.103 2.378 RESID 370 (H): H 9.004 9.004 7.566 1.438 RESID 371 (L): N 118.831 118.831 118.128 0.703 RESID 371 (L): HA 4.600 4.600 4.511 0.089 RESID 371 (L): C 174.200 174.200 175.216 -1.016 RESID 371 (L): CA 53.438 53.438 53.051 0.387 RESID 371 (L): CB 44.013 44.013 43.797 0.216 RESID 371 (L): H 6.418 6.418 7.509 -1.091 RESID 372 (D): N 121.305 121.305 122.986 -1.681 RESID 372 (D): HA 4.542 4.542 4.642 -0.100 RESID 372 (D): CA 50.994 50.994 52.412 -1.418 RESID 372 (D): CB 42.051 42.051 43.149 -1.098 RESID 372 (D): H 8.647 8.647 8.375 0.272 RESID 373 (P): HA 3.676 3.676 4.146 -0.470 RESID 373 (P): C 178.307 178.307 178.365 -0.058 RESID 373 (P): CA 65.051 65.051 65.221 -0.170 RESID 373 (P): CB 32.584 32.584 31.709 0.875 RESID 374 (K): N 114.433 114.433 118.296 -3.863 RESID 374 (K): HA 3.876 3.876 4.208 -0.332 RESID 374 (K): C 179.536 179.536 179.396 0.140 RESID 374 (K): CA 58.895 58.895 58.639 0.256 RESID 374 (K): CB 31.988 31.988 32.094 -0.106 RESID 374 (K): H 7.822 7.822 7.737 0.085 RESID 375 (R): N 116.776 116.776 120.700 -3.924 RESID 375 (R): HA 4.071 4.071 4.076 -0.005 RESID 375 (R): C 179.533 179.533 178.780 0.753 RESID 375 (R): CA 58.171 58.171 59.369 -1.198 RESID 375 (R): CB 30.703 30.703 30.140 0.563 RESID 375 (R): H 6.934 6.934 8.155 -1.221 RESID 376 (I): N 122.312 122.312 118.653 3.659 RESID 376 (I): HA 3.608 3.608 3.880 -0.272 RESID 376 (I): C 178.165 178.165 177.298 0.867 RESID 376 (I): CA 62.301 62.301 64.071 -1.770 RESID 376 (I): CB 35.290 35.290 37.004 -1.714 RESID 376 (I): H 7.859 7.859 8.094 -0.235 RESID 377 (Q): N 113.627 113.627 116.774 -3.147 RESID 377 (Q): HA 3.675 3.675 4.135 -0.460 RESID 377 (Q): C 176.527 176.527 177.824 -1.297 RESID 377 (Q): CA 58.008 58.008 57.649 0.359 RESID 377 (Q): CB 28.114 28.114 28.453 -0.340 RESID 377 (Q): H 7.436 7.436 7.635 -0.199 RESID 378 (Q): N 113.878 113.878 116.292 -2.414 RESID 378 (Q): HA 4.151 4.151 4.251 -0.100 RESID 378 (Q): C 176.485 176.485 177.374 -0.889 RESID 378 (Q): CA 55.275 55.275 56.402 -1.127 RESID 378 (Q): CB 29.305 29.305 29.365 -0.060 RESID 378 (Q): H 6.911 6.911 7.581 -0.670 RESID 379 (L): N 120.809 120.809 118.622 2.187 RESID 379 (L): HA 4.209 4.209 4.525 -0.316 RESID 379 (L): CA 54.029 54.029 52.733 1.296 RESID 379 (L): CB 40.701 40.701 40.641 0.060 RESID 379 (L): H 7.368 7.368 7.626 -0.258 RESID 380 (P): HA 4.202 4.202 4.187 0.015 RESID 380 (P): C 173.563 173.563 177.178 -3.615 RESID 380 (P): CA 62.226 62.226 63.000 -0.774 RESID 380 (P): CB 31.809 31.809 32.217 -0.408 RESID 381 (D): N 114.823 114.823 119.276 -4.453 RESID 381 (D): HA 4.226 4.226 4.507 -0.281 RESID 381 (D): C 176.275 176.275 175.153 1.122 RESID 381 (D): CA 56.506 56.506 54.412 2.094 RESID 381 (D): CB 41.676 41.676 41.187 0.489 RESID 381 (D): H 7.938 7.938 8.387 -0.449 RESID 382 (H): N 109.071 109.071 110.343 -1.272 RESID 382 (H): HA 5.004 5.004 4.716 0.288 RESID 382 (H): C 171.825 171.825 173.295 -1.470 RESID 382 (H): CA 54.485 54.485 54.135 0.350 RESID 382 (H): CB 31.499 31.499 31.052 0.448 RESID 382 (H): H 6.907 6.907 7.002 -0.095 RESID 383 (F): N 118.808 118.808 121.180 -2.372 RESID 383 (F): HA 4.416 4.416 4.776 -0.360 RESID 383 (F): C 174.826 174.826 175.992 -1.166 RESID 383 (F): CA 56.869 56.869 57.799 -0.930 RESID 383 (F): CB 42.487 42.487 42.067 0.420 RESID 383 (F): H 9.270 9.270 8.617 0.653 RESID 384 (G): N 109.983 109.983 108.711 1.272 RESID 384 (G): CA 43.554 43.554 44.333 -0.778 RESID 384 (G): H 8.620 8.620 8.668 -0.048 RESID 385 (P): HA 4.793 4.793 5.067 -0.274 RESID 385 (P): C 176.664 176.664 176.701 -0.037 RESID 385 (P): CA 60.975 60.975 62.233 -1.258 RESID 385 (P): CB 34.365 34.365 31.689 2.676 RESID 386 (G): N 111.540 111.540 111.641 -0.101 RESID 386 (G): CA 45.305 45.305 45.145 0.160 RESID 386 (G): H 8.149 8.149 8.365 -0.216 RESID 387 (P): HA 4.560 4.560 4.843 -0.283 RESID 387 (P): C 178.960 178.960 177.524 1.436 RESID 387 (P): CA 62.677 62.677 62.290 0.387 RESID 387 (P): CB 32.718 32.718 32.480 0.238 RESID 388 (V): N 120.620 120.620 124.863 -4.243 RESID 388 (V): HA 3.408 3.408 3.599 -0.191 RESID 388 (V): C 174.968 174.968 176.943 -1.975 RESID 388 (V): CA 66.130 66.130 66.142 -0.012 RESID 388 (V): CB 31.487 31.487 32.107 -0.620 RESID 388 (V): H 8.199 8.199 8.349 -0.150 RESID 389 (N): N 115.337 115.337 116.501 -1.164 RESID 389 (N): HA 3.999 3.999 4.351 -0.352 RESID 389 (N): C 175.824 175.824 177.164 -1.340 RESID 389 (N): CA 57.233 57.233 56.521 0.712 RESID 389 (N): CB 37.039 37.039 38.147 -1.108 RESID 389 (N): H 8.482 8.482 8.530 -0.048 RESID 390 (V): N 120.067 120.067 120.231 -0.164 RESID 390 (V): HA 3.369 3.369 3.690 -0.321 RESID 390 (V): C 177.214 177.214 177.797 -0.583 RESID 390 (V): CA 65.722 65.722 66.448 -0.726 RESID 390 (V): CB 32.628 32.628 31.862 0.766 RESID 390 (V): H 6.572 6.572 7.521 -0.949 RESID 391 (V): N 119.134 119.134 119.284 -0.150 RESID 391 (V): HA 3.194 3.194 3.512 -0.318 RESID 391 (V): C 177.129 177.129 178.006 -0.877 RESID 391 (V): CA 67.411 67.411 66.851 0.560 RESID 391 (V): CB 31.914 31.914 31.215 0.699 RESID 391 (V): H 7.999 7.999 8.131 -0.132 RESID 392 (L): N 117.128 117.128 117.698 -0.570 RESID 392 (L): HA 3.678 3.678 4.196 -0.518 RESID 392 (L): C 177.318 177.318 178.029 -0.711 RESID 392 (L): CA 58.536 58.536 58.251 0.285 RESID 392 (L): CB 41.671 41.671 41.217 0.455 RESID 392 (L): H 8.138 8.138 7.327 0.811 RESID 393 (R): N 116.738 116.738 119.501 -2.763 RESID 393 (R): HA 3.407 3.407 4.001 -0.594 RESID 393 (R): C 177.184 177.184 178.356 -1.172 RESID 393 (R): CA 59.816 59.816 58.826 0.990 RESID 393 (R): CB 28.695 28.695 29.492 -0.797 RESID 393 (R): H 7.198 7.198 7.556 -0.358 RESID 394 (R): N 115.560 115.560 118.748 -3.188 RESID 394 (R): HA 3.728 3.728 3.909 -0.181 RESID 394 (R): C 179.665 179.665 178.128 1.537 RESID 394 (R): CA 59.877 59.877 57.693 2.184 RESID 394 (R): CB 30.526 30.526 28.763 1.763 RESID 394 (R): H 8.108 8.108 8.055 0.053 RESID 395 (I): N 119.091 119.091 119.429 -0.338 RESID 395 (I): HA 2.757 2.757 3.962 -1.205 RESID 395 (I): C 177.187 177.187 178.165 -0.978 RESID 395 (I): CA 64.340 64.340 63.356 0.984 RESID 395 (I): CB 38.192 38.192 36.951 1.241 RESID 395 (I): H 8.059 8.059 7.029 1.030 RESID 396 (V): N 121.155 121.155 119.298 1.857 RESID 396 (V): HA 3.194 3.194 3.792 -0.598 RESID 396 (V): C 177.735 177.735 178.191 -0.456 RESID 396 (V): CA 67.929 67.929 67.678 0.251 RESID 396 (V): CB 31.160 31.160 31.231 -0.071 RESID 396 (V): H 8.226 8.226 7.808 0.418 RESID 397 (Q): N 118.553 118.553 118.849 -0.296 RESID 397 (Q): HA 3.723 3.723 4.066 -0.343 RESID 397 (Q): C 177.242 177.242 178.210 -0.968 RESID 397 (Q): CA 58.448 58.448 58.960 -0.512 RESID 397 (Q): CB 29.590 29.590 28.199 1.391 RESID 397 (Q): H 8.748 8.748 8.344 0.404 RESID 398 (A): N 119.896 119.896 122.751 -2.855 RESID 398 (A): HA 4.215 4.215 4.158 0.057 RESID 398 (A): C 180.149 180.149 179.551 0.598 RESID 398 (A): CA 55.379 55.379 54.752 0.627 RESID 398 (A): CB 18.061 18.061 18.442 -0.381 RESID 398 (A): H 7.853 7.853 7.715 0.138 RESID 399 (C): N 116.259 116.259 116.699 -0.440 RESID 399 (C): HA 3.772 3.772 4.201 -0.429 RESID 399 (C): C 176.862 176.862 176.956 -0.094 RESID 399 (C): CA 65.964 65.964 63.989 1.975 RESID 399 (C): CB 27.177 27.177 27.468 -0.291 RESID 399 (C): H 8.032 8.032 7.982 0.050 RESID 400 (V): N 118.686 118.686 119.949 -1.263 RESID 400 (V): HA 3.362 3.362 3.811 -0.449 RESID 400 (V): C 178.997 178.997 177.966 1.031 RESID 400 (V): CA 67.531 67.531 67.150 0.381 RESID 400 (V): CB 31.630 31.630 31.713 -0.083 RESID 400 (V): H 8.009 8.009 8.278 -0.269 RESID 401 (D): N 120.816 120.816 120.079 0.737 RESID 401 (D): HA 4.417 4.417 4.565 -0.148 RESID 401 (D): C 177.829 177.829 177.528 0.301 RESID 401 (D): CA 57.033 57.033 56.928 0.105 RESID 401 (D): CB 40.100 40.100 41.284 -1.184 RESID 401 (D): H 8.879 8.879 8.091 0.788 RESID 402 (C): N 116.191 116.191 118.182 -1.991 RESID 402 (C): HA 4.212 4.212 4.492 -0.280 RESID 402 (C): C 172.782 172.782 174.091 -1.309 RESID 402 (C): CA 60.279 60.279 59.272 1.007 RESID 402 (C): CB 28.407 28.407 28.009 0.397 RESID 402 (C): H 7.713 7.713 7.686 0.027 RESID 403 (A): N 123.018 123.018 122.978 0.040 RESID 403 (A): HA 4.282 4.282 4.469 -0.187 RESID 403 (A): C 178.085 178.085 176.569 1.516 RESID 403 (A): CA 53.100 53.100 51.637 1.463 RESID 403 (A): CB 20.886 20.886 19.707 1.179 RESID 403 (A): H 7.418 7.418 7.356 0.062 RESID 404 (L): N 122.923 122.923 126.047 -3.124 RESID 404 (L): HA 4.082 4.082 4.216 -0.134 RESID 404 (L): CA 57.824 57.824 55.253 2.571 RESID 404 (L): CB 42.154 42.154 41.630 0.524 RESID 404 (L): H 8.120 8.120 7.948 0.172 RESID 405 (E): HA 4.563 4.563 4.004 0.559 RESID 405 (E): C 175.383 175.383 176.532 -1.149 RESID 405 (E): CA 54.539 54.539 56.548 -2.010 RESID 405 (E): CB 30.486 30.486 29.470 1.016 RESID 406 (T): N 123.081 123.081 115.984 7.097 RESID 406 (T): HA 3.413 3.413 3.970 -0.557 RESID 406 (T): C 174.765 174.765 175.972 -1.207 RESID 406 (T): CA 67.890 67.890 65.870 2.021 RESID 406 (T): CB 69.280 69.280 69.097 0.183 RESID 406 (T): H 8.453 8.453 8.637 -0.184 RESID 407 (K): N 117.773 117.773 119.686 -1.913 RESID 407 (K): HA 2.393 2.393 4.036 -1.643 RESID 407 (K): C 178.064 178.064 177.852 0.212 RESID 407 (K): CA 59.647 59.647 59.014 0.633 RESID 407 (K): CB 32.572 32.572 31.549 1.023 RESID 407 (K): H 8.608 8.608 8.466 0.142 RESID 408 (T): N 115.442 115.442 115.037 0.405 RESID 408 (T): HA 3.428 3.428 4.202 -0.774 RESID 408 (T): C 175.430 175.430 176.296 -0.866 RESID 408 (T): CA 65.482 65.482 65.284 0.198 RESID 408 (T): CB 68.195 68.195 69.229 -1.034 RESID 408 (T): H 7.126 7.126 7.569 -0.443 RESID 409 (V): N 119.264 119.264 121.251 -1.987 RESID 409 (V): HA 3.366 3.366 4.107 -0.741 RESID 409 (V): C 177.013 177.013 178.084 -1.071 RESID 409 (V): CA 66.921 66.921 66.030 0.891 RESID 409 (V): CB 32.150 32.150 31.590 0.560 RESID 409 (V): H 6.636 6.636 7.594 -0.958 RESID 410 (F): N 118.326 118.326 121.115 -2.789 RESID 410 (F): HA 3.837 3.837 4.462 -0.625 RESID 410 (F): C 177.325 177.325 176.814 0.511 RESID 410 (F): CA 61.442 61.442 59.854 1.588 RESID 410 (F): CB 40.078 40.078 38.784 1.294 RESID 410 (F): H 8.350 8.350 8.686 -0.336 RESID 411 (G): N 102.220 102.220 106.675 -4.455 RESID 411 (G): C 174.461 174.461 174.973 -0.512 RESID 411 (G): CA 45.957 45.957 45.929 0.028 RESID 411 (G): H 7.338 7.338 7.409 -0.071 RESID 412 (Y): N 117.518 117.518 117.649 -0.131 RESID 412 (Y): HA 4.362 4.362 4.549 -0.187 RESID 412 (Y): C 176.330 176.330 175.377 0.953 RESID 412 (Y): CA 59.354 59.354 57.529 1.825 RESID 412 (Y): CB 37.731 37.731 38.772 -1.041 RESID 412 (Y): H 7.304 7.304 7.206 0.098 RESID 413 (L): N 121.224 121.224 116.959 4.265 RESID 413 (L): HA 4.244 4.244 4.628 -0.384 RESID 413 (L): C 175.509 175.509 174.983 0.526 RESID 413 (L): CA 53.918 53.918 54.206 -0.288 RESID 413 (L): CB 41.568 41.568 43.300 -1.732 RESID 413 (L): H 7.332 7.332 7.189 0.143 RESID 414 (K): N 124.753 124.753 121.912 2.841 RESID 414 (K): HA 4.492 4.492 4.417 0.075 RESID 414 (K): CA 53.283 53.283 53.162 0.121 RESID 414 (K): CB 32.657 32.657 32.222 0.435 RESID 414 (K): H 8.571 8.571 8.017 0.554 RESID 415 (P): HA 4.293 4.293 4.568 -0.275 RESID 415 (P): C 175.988 175.988 175.869 0.119 RESID 415 (P): CA 63.828 63.828 62.914 0.914 RESID 415 (P): CB 32.447 32.447 32.201 0.246 RESID 416 (D): N 122.538 122.538 119.712 2.826 RESID 416 (D): HA 4.593 4.593 4.741 -0.148 RESID 416 (D): C 175.522 175.522 175.223 0.299 RESID 416 (D): CA 53.044 53.044 52.328 0.716 RESID 416 (D): CB 43.178 43.178 43.328 -0.150 RESID 416 (D): H 8.134 8.134 8.210 -0.076 RESID 417 (N): N 120.148 120.148 118.860 1.288 RESID 417 (N): HA 4.706 4.706 4.913 -0.207 RESID 417 (N): C 175.776 175.776 174.455 1.321 RESID 417 (N): CA 53.105 53.105 53.095 0.010 RESID 417 (N): CB 38.952 38.952 39.520 -0.568 RESID 417 (N): H 8.985 8.985 8.654 0.331 RESID 418 (R): N 118.912 118.912 119.520 -0.608 RESID 418 (R): HA 4.297 4.297 4.536 -0.239 RESID 418 (R): C 176.089 176.089 176.862 -0.773 RESID 418 (R): CA 56.233 56.233 55.719 0.514 RESID 418 (R): CB 31.657 31.657 31.631 0.026 RESID 418 (R): H 7.893 7.893 8.351 -0.458 RESID 419 (G): N 108.419 108.419 107.007 1.412 RESID 419 (G): C 174.846 174.846 174.199 0.647 RESID 419 (G): CA 45.932 45.932 45.002 0.930 RESID 419 (G): H 8.309 8.309 8.495 -0.186 RESID 420 (G): N 108.971 108.971 108.758 0.213 RESID 420 (G): C 172.732 172.732 173.682 -0.950 RESID 420 (G): CA 43.680 43.680 45.013 -1.333 RESID 420 (G): H 8.015 8.015 8.066 -0.051 RESID 421 (E): N 116.748 116.748 119.324 -2.576 RESID 421 (E): HA 3.829 3.829 4.299 -0.470 RESID 421 (E): C 175.535 175.535 175.956 -0.421 RESID 421 (E): CA 55.873 55.873 55.968 -0.095 RESID 421 (E): CB 31.224 31.224 30.871 0.353 RESID 421 (E): H 8.377 8.377 7.773 0.604 RESID 422 (V): N 119.246 119.246 119.308 -0.062 RESID 422 (V): HA 4.478 4.478 4.882 -0.404 RESID 422 (V): C 175.544 175.544 174.906 0.638 RESID 422 (V): CA 62.417 62.417 60.886 1.531 RESID 422 (V): CB 33.760 33.760 34.745 -0.985 RESID 422 (V): H 8.257 8.257 8.265 -0.008 RESID 423 (I): N 127.788 127.788 126.457 1.331 RESID 423 (I): HA 4.316 4.316 4.526 -0.210 RESID 423 (I): C 175.218 175.218 175.288 -0.070 RESID 423 (I): CA 57.203 57.203 58.474 -1.271 RESID 423 (I): CB 37.669 37.669 40.395 -2.726 RESID 423 (I): H 8.924 8.924 8.228 0.696 RESID 424 (T): N 117.789 117.789 117.473 0.316 RESID 424 (T): HA 5.574 5.574 5.115 0.459 RESID 424 (T): C 173.765 173.765 173.253 0.512 RESID 424 (T): CA 59.692 59.692 60.219 -0.527 RESID 424 (T): CB 72.495 72.495 70.531 1.964 RESID 424 (T): H 8.920 8.920 8.556 0.364 RESID 425 (A): N 122.011 122.011 126.411 -4.400 RESID 425 (A): HA 4.399 4.399 4.671 -0.272 RESID 425 (A): C 175.323 175.323 175.462 -0.139 RESID 425 (A): CA 51.602 51.602 51.639 -0.037 RESID 425 (A): CB 23.187 23.187 22.111 1.076 RESID 425 (A): H 8.481 8.481 8.535 -0.054 RESID 426 (S): N 117.354 117.354 119.961 -2.607 RESID 426 (S): HA 5.205 5.205 4.986 0.219 RESID 426 (S): C 173.809 173.809 174.016 -0.207 RESID 426 (S): CA 56.733 56.733 58.297 -1.564 RESID 426 (S): CB 63.905 63.905 63.370 0.535 RESID 426 (S): H 8.928 8.928 8.557 0.371 RESID 427 (F): N 118.541 118.541 127.049 -8.508 RESID 427 (F): HA 4.682 4.682 4.649 0.033 RESID 427 (F): C 175.190 175.190 173.848 1.342 RESID 427 (F): CA 57.193 57.193 58.128 -0.935 RESID 427 (F): CB 39.421 39.421 42.507 -3.086 RESID 427 (F): H 8.070 8.070 8.850 -0.780 RESID 428 (D): N 119.471 119.471 124.603 -5.132 RESID 428 (D): HA 4.300 4.300 4.021 0.279 RESID 428 (D): C 175.894 175.894 175.668 0.226 RESID 428 (D): CA 55.753 55.753 55.541 0.212 RESID 428 (D): CB 39.298 39.298 39.704 -0.406 RESID 428 (D): H 9.523 9.523 8.527 0.996 RESID 429 (G): N 104.321 104.321 103.551 0.770 RESID 429 (G): C 173.634 173.634 174.082 -0.448 RESID 429 (G): CA 45.734 45.734 44.858 0.876 RESID 429 (G): H 8.528 8.528 8.217 0.311 RESID 430 (E): N 118.392 118.392 119.909 -1.517 RESID 430 (E): HA 4.457 4.457 4.561 -0.104 RESID 430 (E): C 174.108 174.108 174.855 -0.747 RESID 430 (E): CA 54.264 54.264 53.979 0.285 RESID 430 (E): CB 34.191 34.191 31.155 3.036 RESID 430 (E): H 7.376 7.376 7.815 -0.439 RESID 431 (T): N 116.177 116.177 116.376 -0.199 RESID 431 (T): HA 4.285 4.285 4.558 -0.273 RESID 431 (T): C 173.086 173.086 173.981 -0.895 RESID 431 (T): CA 62.344 62.344 61.872 0.472 RESID 431 (T): CB 69.472 69.472 68.630 0.842 RESID 431 (T): H 8.245 8.245 8.379 -0.134 RESID 432 (H): N 126.549 126.549 129.527 -2.978 RESID 432 (H): HA 4.483 4.483 4.788 -0.305 RESID 432 (H): C 173.522 173.522 174.071 -0.549 RESID 432 (H): CA 54.649 54.649 55.456 -0.807 RESID 432 (H): CB 32.778 32.778 31.568 1.210 RESID 432 (H): H 8.786 8.786 8.761 0.025 RESID 433 (S): N 115.502 115.502 119.576 -4.074 RESID 433 (S): HA 5.766 5.766 5.842 -0.076 RESID 433 (S): C 173.435 173.435 173.799 -0.364 RESID 433 (S): CA 57.375 57.375 56.533 0.842 RESID 433 (S): CB 66.281 66.281 64.806 1.475 RESID 433 (S): H 8.630 8.630 8.615 0.015 RESID 434 (I): N 121.303 121.303 120.509 0.794 RESID 434 (I): HA 4.510 4.510 4.771 -0.261 RESID 434 (I): C 173.238 173.238 174.329 -1.091 RESID 434 (I): CA 59.345 59.345 58.934 0.411 RESID 434 (I): CB 43.489 43.489 41.017 2.471 RESID 434 (I): H 9.067 9.067 8.575 0.492 RESID 435 (Q): N 119.719 119.719 118.510 1.209 RESID 435 (Q): HA 4.764 4.764 5.242 -0.478 RESID 435 (Q): C 176.584 176.584 175.449 1.135 RESID 435 (Q): CA 54.171 54.171 54.316 -0.145 RESID 435 (Q): CB 30.372 30.372 31.833 -1.461 RESID 435 (Q): H 8.135 8.135 8.337 -0.202 RESID 436 (L): N 121.731 121.731 121.770 -0.039 RESID 436 (L): HA 4.161 4.161 5.003 -0.842 RESID 436 (L): CA 52.717 52.717 51.338 1.379 RESID 436 (L): CB 40.260 40.260 43.856 -3.596 RESID 436 (L): H 8.756 8.756 8.470 0.286 RESID 437 (P): HA 4.472 4.472 4.683 -0.211 RESID 437 (P): CA 61.389 61.389 61.387 0.002 RESID 437 (P): CB 30.180 30.180 30.871 -0.691 RESID 438 (P): HA 4.117 4.117 4.454 -0.337 RESID 438 (P): C 176.051 176.051 176.206 -0.155 RESID 438 (P): CA 62.915 62.915 62.754 0.161 RESID 438 (P): CB 30.753 30.753 31.825 -1.072 RESID 439 (V): N 121.526 121.526 120.382 1.144 RESID 439 (V): HA 3.931 3.931 4.280 -0.349 RESID 439 (V): CA 61.197 61.197 60.010 1.187 RESID 439 (V): CB 34.106 34.106 34.573 -0.467 RESID 439 (V): H 7.940 7.940 8.073 -0.133 RESID 440 (N): HA 4.788 4.788 4.791 -0.003 RESID 440 (N): C 174.227 174.227 173.610 0.617 RESID 440 (N): CA 52.810 52.810 53.003 -0.193 RESID 440 (N): CB 40.085 40.085 39.105 0.980 RESID 441 (S): N 111.640 111.640 114.075 -2.435 RESID 441 (S): HA 4.811 4.811 4.767 0.044 RESID 441 (S): C 173.989 173.989 174.382 -0.393 RESID 441 (S): CA 56.309 56.309 55.694 0.614 RESID 441 (S): CB 66.096 66.096 65.282 0.814 RESID 441 (S): H 7.356 7.356 7.649 -0.293 RESID 442 (A): N 126.621 126.621 128.959 -2.338 RESID 442 (A): HA 3.750 3.750 4.162 -0.412 RESID 442 (A): C 178.819 178.819 179.054 -0.235 RESID 442 (A): CA 55.781 55.781 54.879 0.902 RESID 442 (A): CB 17.984 17.984 18.755 -0.771 RESID 442 (A): H 9.007 9.007 8.916 0.091 RESID 443 (S): N 112.044 112.044 114.098 -2.054 RESID 443 (S): HA 4.024 4.024 4.305 -0.281 RESID 443 (S): C 177.346 177.346 176.261 1.085 RESID 443 (S): CA 61.536 61.536 60.860 0.676 RESID 443 (S): CB 61.888 61.888 63.222 -1.334 RESID 443 (S): H 8.535 8.535 8.462 0.073 RESID 444 (F): N 121.807 121.807 122.087 -0.280 RESID 444 (F): HA 4.197 4.197 4.455 -0.258 RESID 444 (F): C 177.999 177.999 176.738 1.261 RESID 444 (F): CA 61.065 61.065 59.610 1.455 RESID 444 (F): CB 39.127 39.127 39.310 -0.183 RESID 444 (F): H 7.765 7.765 7.733 0.032 RESID 445 (A): N 121.823 121.823 124.391 -2.568 RESID 445 (A): HA 3.808 3.808 4.047 -0.239 RESID 445 (A): C 178.449 178.449 179.172 -0.723 RESID 445 (A): CA 55.452 55.452 55.359 0.093 RESID 445 (A): CB 18.226 18.226 18.265 -0.039 RESID 445 (A): H 7.819 7.819 7.765 0.054 RESID 446 (L): N 116.706 116.706 118.106 -1.400 RESID 446 (L): HA 3.948 3.948 3.952 -0.004 RESID 446 (L): C 179.665 179.665 179.146 0.519 RESID 446 (L): CA 57.702 57.702 57.483 0.219 RESID 446 (L): CB 40.517 40.517 41.427 -0.910 RESID 446 (L): H 8.349 8.349 7.511 0.838 RESID 447 (R): N 121.262 121.262 118.895 2.367 RESID 447 (R): HA 4.037 4.037 3.982 0.055 RESID 447 (R): C 178.344 178.344 178.712 -0.368 RESID 447 (R): CA 59.089 59.089 59.169 -0.080 RESID 447 (R): CB 30.070 30.070 29.650 0.420 RESID 447 (R): H 7.861 7.861 7.610 0.251 RESID 448 (F): N 121.152 121.152 119.077 2.075 RESID 448 (F): HA 3.832 3.832 4.191 -0.359 RESID 448 (F): C 179.049 179.049 177.520 1.529 RESID 448 (F): CA 62.009 62.009 61.881 0.128 RESID 448 (F): CB 38.523 38.523 39.253 -0.730 RESID 448 (F): H 8.288 8.288 7.890 0.398 RESID 449 (L): N 119.715 119.715 115.826 3.889 RESID 449 (L): HA 3.995 3.995 4.558 -0.563 RESID 449 (L): C 178.491 178.491 178.711 -0.220 RESID 449 (L): CA 57.757 57.757 57.243 0.514 RESID 449 (L): CB 41.865 41.865 40.630 1.235 RESID 449 (L): H 8.304 8.304 7.777 0.527 RESID 450 (E): N 122.098 122.098 122.014 0.084 RESID 450 (E): HA 3.943 3.943 3.939 0.003 RESID 450 (E): C 179.460 179.460 178.869 0.591 RESID 450 (E): CA 59.762 59.762 60.116 -0.354 RESID 450 (E): CB 29.477 29.477 29.366 0.111 RESID 450 (E): H 8.488 8.488 8.358 0.130 RESID 451 (N): N 118.672 118.672 117.776 0.896 RESID 451 (N): HA 4.322 4.322 4.397 -0.075 RESID 451 (N): C 177.302 177.302 177.084 0.218 RESID 451 (N): CA 56.468 56.468 56.217 0.251 RESID 451 (N): CB 38.152 38.152 38.462 -0.310 RESID 451 (N): H 7.901 7.901 7.846 0.055 RESID 452 (F): N 123.458 123.458 120.920 2.538 RESID 452 (F): HA 4.230 4.230 4.224 0.006 RESID 452 (F): C 177.395 177.395 176.989 0.406 RESID 452 (F): CA 60.047 60.047 60.658 -0.611 RESID 452 (F): CB 39.763 39.763 39.189 0.574 RESID 452 (F): H 8.269 8.269 7.473 0.796 RESID 453 (C): N 115.813 115.813 117.589 -1.776 RESID 453 (C): HA 3.728 3.728 3.773 -0.045 RESID 453 (C): C 176.686 176.686 176.254 0.432 RESID 453 (C): CA 63.924 63.924 62.967 0.957 RESID 453 (C): CB 26.763 26.763 27.478 -0.715 RESID 453 (C): H 8.772 8.772 8.376 0.396 RESID 454 (H): N 118.967 118.967 119.056 -0.089 RESID 454 (H): HA 4.371 4.371 4.224 0.147 RESID 454 (H): C 179.794 179.794 176.749 3.045 RESID 454 (H): CA 59.346 59.346 59.820 -0.474 RESID 454 (H): CB 28.410 28.410 29.884 -1.474 RESID 454 (H): H 8.104 8.104 8.095 0.009 RESID 455 (S): N 119.235 119.235 113.936 5.299 RESID 455 (S): C 173.964 173.964 175.353 -1.389 RESID 455 (S): CB 62.099 62.099 62.663 -0.564 RESID 455 (S): H 8.061 8.061 7.474 0.587 RESID 456 (L): N 117.677 117.677 117.527 0.150 RESID 456 (L): HA 3.668 3.668 3.949 -0.281 RESID 456 (L): C 175.180 175.180 176.597 -1.417 RESID 456 (L): CA 54.884 54.884 55.523 -0.639 RESID 456 (L): CB 42.982 42.982 41.952 1.030 RESID 456 (L): H 7.059 7.059 7.011 0.048 RESID 457 (Q): N 113.249 113.249 112.406 0.843 RESID 457 (Q): HA 3.794 3.794 3.825 -0.031 RESID 457 (Q): C 174.008 174.008 175.104 -1.096 RESID 457 (Q): CA 56.859 56.859 56.838 0.021 RESID 457 (Q): CB 26.526 26.526 26.258 0.268 RESID 457 (Q): H 7.571 7.571 7.598 -0.027 RESID 458 (C): N 114.503 114.503 117.803 -3.300 RESID 458 (C): HA 4.775 4.775 4.450 0.325 RESID 458 (C): C 174.218 174.218 173.843 0.375 RESID 458 (C): CA 54.632 54.632 57.656 -3.024 RESID 458 (C): CB 28.596 28.596 29.026 -0.430 RESID 458 (C): H 8.131 8.131 7.444 0.687 RESID 459 (D): N 118.622 118.622 124.514 -5.892 RESID 459 (D): HA 4.212 4.212 4.698 -0.486 RESID 459 (D): C 175.727 175.727 175.184 0.543 RESID 459 (D): CA 56.014 56.014 53.358 2.656 RESID 459 (D): CB 41.918 41.918 43.955 -2.037 RESID 459 (D): H 8.280 8.280 7.996 0.284 RESID 460 (N): N 116.738 116.738 117.916 -1.178 RESID 460 (N): HA 4.657 4.657 4.334 0.323 RESID 460 (N): C 173.921 173.921 175.414 -1.493 RESID 460 (N): CA 53.453 53.453 54.806 -1.353 RESID 460 (N): CB 38.186 38.186 38.108 0.079 RESID 460 (N): H 8.851 8.851 8.866 -0.015 RESID 461 (L): N 118.177 118.177 119.686 -1.509 RESID 461 (L): HA 4.172 4.172 4.647 -0.475 RESID 461 (L): C 174.707 174.707 176.209 -1.502 RESID 461 (L): CA 57.495 57.495 56.809 0.686 RESID 461 (L): CB 44.484 44.484 42.612 1.872 RESID 461 (L): H 7.823 7.823 8.030 -0.207 RESID 462 (L): N 112.916 112.916 111.658 1.258 RESID 462 (L): HA 5.754 5.754 5.530 0.224 RESID 462 (L): C 177.350 177.350 175.312 2.038 RESID 462 (L): CA 52.335 52.335 53.087 -0.752 RESID 462 (L): CB 44.914 44.914 45.555 -0.641 RESID 462 (L): H 7.537 7.537 7.482 0.055 RESID 463 (S): N 113.745 113.745 112.741 1.004 RESID 463 (S): HA 4.683 4.683 4.694 -0.011 RESID 463 (S): C 173.358 173.358 174.030 -0.672 RESID 463 (S): CA 56.643 56.643 58.120 -1.477 RESID 463 (S): CB 65.490 65.490 66.156 -0.666 RESID 463 (S): H 8.533 8.533 8.110 0.423 RESID 464 (S): N 120.184 120.184 117.202 2.982 RESID 464 (S): HA 4.915 4.915 4.921 -0.006 RESID 464 (S): C 173.149 173.149 174.678 -1.529 RESID 464 (S): CA 59.481 59.481 58.570 0.911 RESID 464 (S): CB 63.716 63.716 63.472 0.244 RESID 464 (S): H 8.763 8.763 8.964 -0.201 RESID 465 (Q): N 121.923 121.923 120.401 1.522 RESID 465 (Q): HA 4.516 4.516 4.441 0.075 RESID 465 (Q): CA 52.438 52.438 54.187 -1.749 RESID 465 (Q): CB 29.992 29.992 28.067 1.925 RESID 465 (Q): H 8.197 8.197 7.908 0.289 RESID 466 (P): HA 3.153 3.153 4.623 -1.470 RESID 466 (P): C 176.898 176.898 176.393 0.505 RESID 466 (P): CA 62.110 62.110 62.251 -0.141 RESID 466 (P): CB 31.890 31.890 33.046 -1.156 RESID 467 (F): N 120.533 120.533 117.590 2.943 RESID 467 (F): HA 4.175 4.175 4.383 -0.208 RESID 467 (F): C 175.453 175.453 176.929 -1.476 RESID 467 (F): CA 58.881 58.881 59.194 -0.313 RESID 467 (F): CB 39.737 39.737 38.938 0.799 RESID 467 (F): H 8.466 8.466 9.096 -0.630 N HA C CA CB H RESID 353 (M): 2.644 -0.802 ----- -1.370 -0.081 0.246 RESID 354 (M): ----- -0.182 1.199 1.980 -1.353 ----- RESID 355 (S): 4.649 -0.096 -0.128 0.246 -0.306 -0.259 RESID 356 (T): 1.637 -0.509 -0.417 -0.544 0.651 -0.231 RESID 357 (V): -0.664 -0.201 -2.253 0.238 0.272 -0.242 RESID 358 (C): 5.671 -0.228 -1.293 0.072 -1.337 -0.958 RESID 359 (V): 7.740 -0.696 -0.236 1.291 0.652 -0.146 RESID 360 (Y): 5.353 -0.277 -1.350 1.766 1.445 0.846 RESID 361 (V): -5.648 0.382 -0.881 -2.054 3.359 -0.581 RESID 362 (N): 0.012 -0.843 -0.837 -0.561 -2.286 0.869 RESID 363 (K): -2.638 -0.394 -0.555 -0.336 -0.213 0.078 RESID 364 (H): -2.494 0.121 -1.018 -2.190 -0.855 -0.321 RESID 365 (G): -1.034 ----- 8.632 -0.608 ----- -0.590 RESID 366 (N): -1.624 -0.008 0.479 0.604 -1.569 0.009 RESID 367 (F): 2.270 0.097 0.489 -2.291 -0.217 0.483 RESID 368 (G): 0.004 ----- ----- 0.024 ----- 0.069 RESID 369 (P): ----- -0.603 1.146 0.204 0.925 ----- RESID 370 (H): -2.148 0.345 1.744 -2.402 2.378 1.438 RESID 371 (L): 0.703 0.089 -1.016 0.387 0.216 -1.091 RESID 372 (D): -1.681 -0.100 ----- -1.418 -1.098 0.272 RESID 373 (P): ----- -0.470 -0.058 -0.170 0.875 ----- RESID 374 (K): -3.863 -0.332 0.140 0.256 -0.106 0.085 RESID 375 (R): -3.924 -0.005 0.753 -1.198 0.563 -1.221 RESID 376 (I): 3.659 -0.272 0.867 -1.770 -1.714 -0.235 RESID 377 (Q): -3.147 -0.460 -1.297 0.359 -0.340 -0.199 RESID 378 (Q): -2.414 -0.100 -0.889 -1.127 -0.060 -0.670 RESID 379 (L): 2.187 -0.316 ----- 1.296 0.060 -0.258 RESID 380 (P): ----- 0.015 -3.615 -0.774 -0.408 ----- RESID 381 (D): -4.453 -0.281 1.122 2.094 0.489 -0.449 RESID 382 (H): -1.272 0.288 -1.470 0.350 0.448 -0.095 RESID 383 (F): -2.372 -0.360 -1.166 -0.930 0.420 0.653 RESID 384 (G): 1.272 ----- ----- -0.778 ----- -0.048 RESID 385 (P): ----- -0.274 -0.037 -1.258 2.676 ----- RESID 386 (G): -0.101 ----- ----- 0.160 ----- -0.216 RESID 387 (P): ----- -0.283 1.436 0.387 0.238 ----- RESID 388 (V): -4.243 -0.191 -1.975 -0.012 -0.620 -0.150 RESID 389 (N): -1.164 -0.352 -1.340 0.712 -1.108 -0.048 RESID 390 (V): -0.164 -0.321 -0.583 -0.726 0.766 -0.949 RESID 391 (V): -0.150 -0.318 -0.877 0.560 0.699 -0.132 RESID 392 (L): -0.570 -0.518 -0.711 0.285 0.455 0.811 RESID 393 (R): -2.763 -0.594 -1.172 0.990 -0.797 -0.358 RESID 394 (R): -3.188 -0.181 1.537 2.184 1.763 0.053 RESID 395 (I): -0.338 -1.205 -0.978 0.984 1.241 1.030 RESID 396 (V): 1.857 -0.598 -0.456 0.251 -0.071 0.418 RESID 397 (Q): -0.296 -0.343 -0.968 -0.512 1.391 0.404 RESID 398 (A): -2.855 0.057 0.598 0.627 -0.381 0.138 RESID 399 (C): -0.440 -0.429 -0.094 1.975 -0.291 0.050 RESID 400 (V): -1.263 -0.449 1.031 0.381 -0.083 -0.269 RESID 401 (D): 0.737 -0.148 0.301 0.105 -1.184 0.788 RESID 402 (C): -1.991 -0.280 -1.309 1.007 0.397 0.027 RESID 403 (A): 0.040 -0.187 1.516 1.463 1.179 0.062 RESID 404 (L): -3.124 -0.134 ----- 2.571 0.524 0.172 RESID 405 (E): ----- 0.559 -1.149 -2.010 1.016 ----- RESID 406 (T): 7.097 -0.557 -1.207 2.021 0.183 -0.184 RESID 407 (K): -1.913 -1.643 0.212 0.633 1.023 0.142 RESID 408 (T): 0.405 -0.774 -0.866 0.198 -1.034 -0.443 RESID 409 (V): -1.987 -0.741 -1.071 0.891 0.560 -0.958 RESID 410 (F): -2.789 -0.625 0.511 1.588 1.294 -0.336 RESID 411 (G): -4.455 ----- -0.512 0.028 ----- -0.071 RESID 412 (Y): -0.131 -0.187 0.953 1.825 -1.041 0.098 RESID 413 (L): 4.265 -0.384 0.526 -0.288 -1.732 0.143 RESID 414 (K): 2.841 0.075 ----- 0.121 0.435 0.554 RESID 415 (P): ----- -0.275 0.119 0.914 0.246 ----- RESID 416 (D): 2.826 -0.148 0.299 0.716 -0.150 -0.076 RESID 417 (N): 1.288 -0.207 1.321 0.010 -0.568 0.331 RESID 418 (R): -0.608 -0.239 -0.773 0.514 0.026 -0.458 RESID 419 (G): 1.412 ----- 0.647 0.930 ----- -0.186 RESID 420 (G): 0.213 ----- -0.950 -1.333 ----- -0.051 RESID 421 (E): -2.576 -0.470 -0.421 -0.095 0.353 0.604 RESID 422 (V): -0.062 -0.404 0.638 1.531 -0.985 -0.008 RESID 423 (I): 1.331 -0.210 -0.070 -1.271 -2.726 0.696 RESID 424 (T): 0.316 0.459 0.512 -0.527 1.964 0.364 RESID 425 (A): -4.400 -0.272 -0.139 -0.037 1.076 -0.054 RESID 426 (S): -2.607 0.219 -0.207 -1.564 0.535 0.371 RESID 427 (F): -8.508 0.033 1.342 -0.935 -3.086 -0.780 RESID 428 (D): -5.132 0.279 0.226 0.212 -0.406 0.996 RESID 429 (G): 0.770 ----- -0.448 0.876 ----- 0.311 RESID 430 (E): -1.517 -0.104 -0.747 0.285 3.036 -0.439 RESID 431 (T): -0.199 -0.273 -0.895 0.472 0.842 -0.134 RESID 432 (H): -2.978 -0.305 -0.549 -0.807 1.210 0.025 RESID 433 (S): -4.074 -0.076 -0.364 0.842 1.475 0.015 RESID 434 (I): 0.794 -0.261 -1.091 0.411 2.471 0.492 RESID 435 (Q): 1.209 -0.478 1.135 -0.145 -1.461 -0.202 RESID 436 (L): -0.039 -0.842 ----- 1.379 -3.596 0.286 RESID 437 (P): ----- -0.211 ----- 0.002 -0.691 ----- RESID 438 (P): ----- -0.337 -0.155 0.161 -1.072 ----- RESID 439 (V): 1.144 -0.349 ----- 1.187 -0.467 -0.133 RESID 440 (N): ----- -0.003 0.617 -0.193 0.980 ----- RESID 441 (S): -2.435 0.044 -0.393 0.614 0.814 -0.293 RESID 442 (A): -2.338 -0.412 -0.235 0.902 -0.771 0.091 RESID 443 (S): -2.054 -0.281 1.085 0.676 -1.334 0.073 RESID 444 (F): -0.280 -0.258 1.261 1.455 -0.183 0.032 RESID 445 (A): -2.568 -0.239 -0.723 0.093 -0.039 0.054 RESID 446 (L): -1.400 -0.004 0.519 0.219 -0.910 0.838 RESID 447 (R): 2.367 0.055 -0.368 -0.080 0.420 0.251 RESID 448 (F): 2.075 -0.359 1.529 0.128 -0.730 0.398 RESID 449 (L): 3.889 -0.563 -0.220 0.514 1.235 0.527 RESID 450 (E): 0.084 0.003 0.591 -0.354 0.111 0.130 RESID 451 (N): 0.896 -0.075 0.218 0.251 -0.310 0.055 RESID 452 (F): 2.538 0.006 0.406 -0.611 0.574 0.796 RESID 453 (C): -1.776 -0.045 0.432 0.957 -0.715 0.396 RESID 454 (H): -0.089 0.147 3.045 -0.474 -1.474 0.009 RESID 455 (S): 5.299 ----- -1.389 ----- -0.564 0.587 RESID 456 (L): 0.150 -0.281 -1.417 -0.639 1.030 0.048 RESID 457 (Q): 0.843 -0.031 -1.096 0.021 0.268 -0.027 RESID 458 (C): -3.300 0.325 0.375 -3.024 -0.430 0.687 RESID 459 (D): -5.892 -0.486 0.543 2.656 -2.037 0.284 RESID 460 (N): -1.178 0.323 -1.493 -1.353 0.079 -0.015 RESID 461 (L): -1.509 -0.475 -1.502 0.686 1.872 -0.207 RESID 462 (L): 1.258 0.224 2.038 -0.752 -0.641 0.055 RESID 463 (S): 1.004 -0.011 -0.672 -1.477 -0.666 0.423 RESID 464 (S): 2.982 -0.006 -1.529 0.911 0.244 -0.201 RESID 465 (Q): 1.522 0.075 ----- -1.749 1.925 0.289 RESID 466 (P): ----- -1.470 0.505 -0.141 -1.156 ----- RESID 467 (F): 2.943 -0.208 -1.476 -0.313 0.799 -0.630 DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 103 Average Difference: 0.356 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 123 Average Difference: 0.222 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.350 ppm Count: 104 Average Difference: 0.085 +/- 1.354 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 115 Average Difference: -0.095 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 108 Average Difference: -0.069 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 103 Average Difference: -0.047 +/- 0.471 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.500 0.023 RESID 352 (H): C 175.278 175.278 175.050 0.228 RESID 352 (H): CA 56.560 56.560 56.005 0.555 RESID 352 (H): CB 30.832 30.832 30.465 0.367 RESID 353 (M): N 121.809 121.809 123.449 -1.640 RESID 353 (M): HA 3.712 3.712 4.421 -0.709 RESID 353 (M): CA 55.533 55.533 54.835 0.698 RESID 353 (M): CB 32.769 32.769 33.368 -0.599 RESID 353 (M): H 8.237 8.237 8.218 0.019 RESID 354 (M): HA 4.566 4.566 4.482 0.084 RESID 354 (M): C 176.111 176.111 175.658 0.453 RESID 354 (M): CA 55.274 55.274 55.648 -0.374 RESID 354 (M): CB 32.729 32.729 32.436 0.293 RESID 355 (S): N 118.671 118.671 115.988 2.683 RESID 355 (S): HA 4.464 4.464 4.426 0.038 RESID 355 (S): C 173.575 173.575 174.303 -0.728 RESID 355 (S): CA 58.925 58.925 58.853 0.072 RESID 355 (S): CB 64.029 64.029 64.018 0.011 RESID 355 (S): H 8.302 8.302 8.400 -0.098 RESID 356 (T): N 115.456 115.456 114.295 1.161 RESID 356 (T): HA 4.834 4.834 5.372 -0.538 RESID 356 (T): C 173.087 173.087 173.339 -0.252 RESID 356 (T): CA 60.303 60.303 60.543 -0.240 RESID 356 (T): CB 72.009 72.009 71.731 0.278 RESID 356 (T): H 8.011 8.011 8.169 -0.158 RESID 357 (V): N 117.923 117.923 119.581 -1.658 RESID 357 (V): HA 4.481 4.481 4.598 -0.117 RESID 357 (V): C 171.401 171.401 173.695 -2.294 RESID 357 (V): CA 60.284 60.284 59.706 0.578 RESID 357 (V): CB 35.849 35.849 35.583 0.266 RESID 357 (V): H 8.562 8.562 8.594 -0.032 RESID 358 (C): N 125.284 125.284 119.908 5.376 RESID 358 (C): HA 4.976 4.976 5.206 -0.230 RESID 358 (C): C 172.572 172.572 174.365 -1.793 RESID 358 (C): CA 57.114 57.114 56.725 0.389 RESID 358 (C): CB 29.140 29.140 28.920 0.220 RESID 358 (C): H 7.865 7.865 8.727 -0.862 RESID 359 (V): N 125.792 125.792 120.007 5.785 RESID 359 (V): HA 4.355 4.355 4.466 -0.111 RESID 359 (V): C 173.812 173.812 174.069 -0.257 RESID 359 (V): CA 60.846 60.846 60.033 0.813 RESID 359 (V): CB 35.405 35.405 33.493 1.912 RESID 359 (V): H 8.481 8.481 8.728 -0.247 RESID 360 (Y): N 127.355 127.355 122.933 4.422 RESID 360 (Y): HA 4.629 4.629 4.985 -0.356 RESID 360 (Y): C 174.724 174.724 176.150 -1.426 RESID 360 (Y): CA 58.565 58.565 56.508 2.058 RESID 360 (Y): CB 40.074 40.074 38.635 1.439 RESID 360 (Y): H 9.475 9.475 8.403 1.072 RESID 361 (V): N 120.276 120.276 125.582 -5.306 RESID 361 (V): HA 4.631 4.631 4.214 0.417 RESID 361 (V): C 175.388 175.388 176.290 -0.902 RESID 361 (V): CA 60.913 60.913 63.157 -2.244 RESID 361 (V): CB 34.079 34.079 30.962 3.117 RESID 361 (V): H 7.988 7.988 8.557 -0.569 RESID 362 (N): N 126.964 126.964 127.610 -0.646 RESID 362 (N): HA 4.017 4.017 4.882 -0.865 RESID 362 (N): C 175.159 175.159 176.183 -1.024 RESID 362 (N): CA 51.243 51.243 51.778 -0.535 RESID 362 (N): CB 36.264 36.264 38.020 -1.756 RESID 362 (N): H 9.161 9.161 8.354 0.807 RESID 363 (K): N 123.352 123.352 124.795 -1.443 RESID 363 (K): HA 3.870 3.870 4.274 -0.404 RESID 363 (K): C 176.047 176.047 176.720 -0.673 RESID 363 (K): CA 57.107 57.107 57.601 -0.494 RESID 363 (K): CB 31.373 31.373 31.623 -0.250 RESID 363 (K): H 8.314 8.314 8.000 0.314 RESID 364 (H): N 116.075 116.075 118.654 -2.579 RESID 364 (H): HA 4.689 4.689 4.534 0.155 RESID 364 (H): C 174.715 174.715 175.734 -1.019 RESID 364 (H): CA 55.012 55.012 57.024 -2.012 RESID 364 (H): CB 29.891 29.891 30.462 -0.571 RESID 364 (H): H 7.570 7.570 7.937 -0.367 RESID 365 (G): N 108.156 108.156 108.178 -0.022 RESID 365 (G): C 182.453 182.453 173.618 8.835 RESID 365 (G): CA 44.529 44.529 44.377 0.152 RESID 365 (G): H 6.994 6.994 7.556 -0.562 RESID 366 (N): N 116.480 116.480 117.999 -1.519 RESID 366 (N): HA 4.346 4.346 4.125 0.221 RESID 366 (N): C 175.230 175.230 175.620 -0.390 RESID 366 (N): CA 52.012 52.012 52.746 -0.734 RESID 366 (N): CB 38.691 38.691 39.647 -0.956 RESID 366 (N): H 7.784 7.784 8.147 -0.363 RESID 367 (F): N 122.388 122.388 119.292 3.096 RESID 367 (F): HA 4.516 4.516 4.497 0.019 RESID 367 (F): C 175.900 175.900 175.487 0.413 RESID 367 (F): CA 56.533 56.533 58.650 -2.117 RESID 367 (F): CB 38.597 38.597 39.605 -1.008 RESID 367 (F): H 8.008 8.008 7.337 0.671 RESID 368 (G): N 104.827 104.827 105.281 -0.454 RESID 368 (G): CA 45.856 45.856 45.974 -0.118 RESID 368 (G): H 7.876 7.876 7.710 0.166 RESID 369 (P): HA 4.287 4.287 4.936 -0.649 RESID 369 (P): C 177.708 177.708 176.634 1.074 RESID 369 (P): CA 63.706 63.706 63.298 0.408 RESID 369 (P): CB 32.371 32.371 31.419 0.952 RESID 370 (H): N 115.028 115.028 117.494 -2.466 RESID 370 (H): HA 4.824 4.824 4.456 0.368 RESID 370 (H): C 176.449 176.449 174.698 1.751 RESID 370 (H): CA 56.534 56.534 58.949 -2.414 RESID 370 (H): CB 32.481 32.481 30.141 2.340 RESID 370 (H): H 9.004 9.004 7.523 1.481 RESID 371 (L): N 118.831 118.831 118.228 0.603 RESID 371 (L): HA 4.600 4.600 4.555 0.045 RESID 371 (L): C 174.200 174.200 175.345 -1.145 RESID 371 (L): CA 53.438 53.438 53.321 0.117 RESID 371 (L): CB 44.013 44.013 43.369 0.644 RESID 371 (L): H 6.418 6.418 7.612 -1.194 RESID 372 (D): N 121.305 121.305 123.898 -2.593 RESID 372 (D): HA 4.542 4.542 4.632 -0.090 RESID 372 (D): CA 50.994 50.994 52.477 -1.483 RESID 372 (D): CB 42.051 42.051 43.323 -1.272 RESID 372 (D): H 8.647 8.647 8.200 0.447 RESID 373 (P): HA 3.676 3.676 4.160 -0.484 RESID 373 (P): C 178.307 178.307 178.545 -0.238 RESID 373 (P): CA 65.051 65.051 65.134 -0.083 RESID 373 (P): CB 32.584 32.584 31.795 0.789 RESID 374 (K): N 114.433 114.433 118.194 -3.761 RESID 374 (K): HA 3.876 3.876 4.111 -0.235 RESID 374 (K): C 179.536 179.536 179.554 -0.018 RESID 374 (K): CA 58.895 58.895 58.819 0.076 RESID 374 (K): CB 31.988 31.988 31.943 0.045 RESID 374 (K): H 7.822 7.822 7.792 0.030 RESID 375 (R): N 116.776 116.776 119.278 -2.502 RESID 375 (R): HA 4.071 4.071 4.179 -0.108 RESID 375 (R): C 179.533 179.533 179.039 0.494 RESID 375 (R): CA 58.171 58.171 58.654 -0.483 RESID 375 (R): CB 30.703 30.703 30.384 0.319 RESID 375 (R): H 6.934 6.934 7.997 -1.063 RESID 376 (I): N 122.312 122.312 120.291 2.021 RESID 376 (I): HA 3.608 3.608 3.938 -0.330 RESID 376 (I): C 178.165 178.165 176.536 1.629 RESID 376 (I): CA 62.301 62.301 63.510 -1.209 RESID 376 (I): CB 35.290 35.290 37.215 -1.925 RESID 376 (I): H 7.859 7.859 8.096 -0.237 RESID 377 (Q): N 113.627 113.627 114.859 -1.232 RESID 377 (Q): HA 3.675 3.675 4.199 -0.524 RESID 377 (Q): C 176.527 176.527 177.341 -0.814 RESID 377 (Q): CA 58.008 58.008 57.106 0.902 RESID 377 (Q): CB 28.114 28.114 28.138 -0.024 RESID 377 (Q): H 7.436 7.436 7.439 -0.003 RESID 378 (Q): N 113.878 113.878 116.907 -3.029 RESID 378 (Q): HA 4.151 4.151 4.266 -0.115 RESID 378 (Q): C 176.485 176.485 177.269 -0.784 RESID 378 (Q): CA 55.275 55.275 56.200 -0.925 RESID 378 (Q): CB 29.305 29.305 29.405 -0.100 RESID 378 (Q): H 6.911 6.911 7.544 -0.633 RESID 379 (L): N 120.809 120.809 118.539 2.270 RESID 379 (L): HA 4.209 4.209 4.734 -0.525 RESID 379 (L): CA 54.029 54.029 52.665 1.364 RESID 379 (L): CB 40.701 40.701 40.824 -0.123 RESID 379 (L): H 7.368 7.368 7.393 -0.025 RESID 380 (P): HA 4.202 4.202 4.282 -0.080 RESID 380 (P): C 173.563 173.563 176.255 -2.692 RESID 380 (P): CA 62.226 62.226 62.156 0.070 RESID 380 (P): CB 31.809 31.809 32.332 -0.523 RESID 381 (D): N 114.823 114.823 116.786 -1.963 RESID 381 (D): HA 4.226 4.226 4.555 -0.329 RESID 381 (D): C 176.275 176.275 175.569 0.706 RESID 381 (D): CA 56.506 56.506 54.535 1.971 RESID 381 (D): CB 41.676 41.676 41.228 0.448 RESID 381 (D): H 7.938 7.938 8.474 -0.536 RESID 382 (H): N 109.071 109.071 111.826 -2.755 RESID 382 (H): HA 5.004 5.004 4.796 0.208 RESID 382 (H): C 171.825 171.825 173.363 -1.538 RESID 382 (H): CA 54.485 54.485 54.297 0.188 RESID 382 (H): CB 31.499 31.499 31.793 -0.293 RESID 382 (H): H 6.907 6.907 7.035 -0.128 RESID 383 (F): N 118.808 118.808 121.874 -3.066 RESID 383 (F): HA 4.416 4.416 4.703 -0.287 RESID 383 (F): C 174.826 174.826 174.704 0.122 RESID 383 (F): CA 56.869 56.869 57.064 -0.195 RESID 383 (F): CB 42.487 42.487 41.308 1.179 RESID 383 (F): H 9.270 9.270 8.433 0.837 RESID 384 (G): N 109.983 109.983 111.036 -1.053 RESID 384 (G): CA 43.554 43.554 44.208 -0.653 RESID 384 (G): H 8.620 8.620 8.349 0.271 RESID 385 (P): HA 4.793 4.793 4.910 -0.117 RESID 385 (P): C 176.664 176.664 176.743 -0.079 RESID 385 (P): CA 60.975 60.975 62.412 -1.437 RESID 385 (P): CB 34.365 34.365 31.774 2.591 RESID 386 (G): N 111.540 111.540 111.401 0.139 RESID 386 (G): CA 45.305 45.305 44.995 0.310 RESID 386 (G): H 8.149 8.149 8.191 -0.042 RESID 387 (P): HA 4.560 4.560 4.786 -0.226 RESID 387 (P): C 178.960 178.960 177.308 1.652 RESID 387 (P): CA 62.677 62.677 62.045 0.632 RESID 387 (P): CB 32.718 32.718 32.348 0.370 RESID 388 (V): N 120.620 120.620 124.255 -3.635 RESID 388 (V): HA 3.408 3.408 3.641 -0.233 RESID 388 (V): C 174.968 174.968 176.936 -1.968 RESID 388 (V): CA 66.130 66.130 65.972 0.158 RESID 388 (V): CB 31.487 31.487 32.123 -0.637 RESID 388 (V): H 8.199 8.199 8.288 -0.089 RESID 389 (N): N 115.337 115.337 117.217 -1.880 RESID 389 (N): HA 3.999 3.999 4.292 -0.293 RESID 389 (N): C 175.824 175.824 178.082 -2.258 RESID 389 (N): CA 57.233 57.233 56.743 0.490 RESID 389 (N): CB 37.039 37.039 37.662 -0.623 RESID 389 (N): H 8.482 8.482 8.583 -0.101 RESID 390 (V): N 120.067 120.067 120.455 -0.388 RESID 390 (V): HA 3.369 3.369 3.484 -0.115 RESID 390 (V): C 177.214 177.214 177.420 -0.206 RESID 390 (V): CA 65.722 65.722 66.240 -0.518 RESID 390 (V): CB 32.628 32.628 31.878 0.750 RESID 390 (V): H 6.572 6.572 7.322 -0.750 RESID 391 (V): N 119.134 119.134 119.253 -0.119 RESID 391 (V): HA 3.194 3.194 3.544 -0.350 RESID 391 (V): C 177.129 177.129 178.118 -0.989 RESID 391 (V): CA 67.411 67.411 66.917 0.494 RESID 391 (V): CB 31.914 31.914 31.224 0.691 RESID 391 (V): H 7.999 7.999 8.173 -0.174 RESID 392 (L): N 117.128 117.128 117.314 -0.186 RESID 392 (L): HA 3.678 3.678 4.133 -0.455 RESID 392 (L): C 177.318 177.318 177.897 -0.579 RESID 392 (L): CA 58.536 58.536 58.380 0.155 RESID 392 (L): CB 41.671 41.671 40.855 0.816 RESID 392 (L): H 8.138 8.138 7.543 0.595 RESID 393 (R): N 116.738 116.738 119.868 -3.130 RESID 393 (R): HA 3.407 3.407 3.954 -0.547 RESID 393 (R): C 177.184 177.184 178.335 -1.151 RESID 393 (R): CA 59.816 59.816 58.895 0.921 RESID 393 (R): CB 28.695 28.695 29.546 -0.851 RESID 393 (R): H 7.198 7.198 7.620 -0.422 RESID 394 (R): N 115.560 115.560 118.733 -3.173 RESID 394 (R): HA 3.728 3.728 3.948 -0.220 RESID 394 (R): C 179.665 179.665 178.214 1.451 RESID 394 (R): CA 59.877 59.877 57.211 2.666 RESID 394 (R): CB 30.526 30.526 28.851 1.675 RESID 394 (R): H 8.108 8.108 8.062 0.046 RESID 395 (I): N 119.091 119.091 120.150 -1.059 RESID 395 (I): HA 2.757 2.757 3.827 -1.070 RESID 395 (I): C 177.187 177.187 177.997 -0.810 RESID 395 (I): CA 64.340 64.340 63.533 0.807 RESID 395 (I): CB 38.192 38.192 36.869 1.323 RESID 395 (I): H 8.059 8.059 7.200 0.859 RESID 396 (V): N 121.155 121.155 118.809 2.346 RESID 396 (V): HA 3.194 3.194 3.703 -0.509 RESID 396 (V): C 177.735 177.735 177.991 -0.256 RESID 396 (V): CA 67.929 67.929 67.698 0.231 RESID 396 (V): CB 31.160 31.160 31.148 0.012 RESID 396 (V): H 8.226 8.226 7.828 0.398 RESID 397 (Q): N 118.553 118.553 118.758 -0.205 RESID 397 (Q): HA 3.723 3.723 4.078 -0.355 RESID 397 (Q): C 177.242 177.242 178.183 -0.941 RESID 397 (Q): CA 58.448 58.448 59.041 -0.593 RESID 397 (Q): CB 29.590 29.590 28.168 1.422 RESID 397 (Q): H 8.748 8.748 8.415 0.333 RESID 398 (A): N 119.896 119.896 123.023 -3.127 RESID 398 (A): HA 4.215 4.215 4.153 0.062 RESID 398 (A): C 180.149 180.149 179.602 0.547 RESID 398 (A): CA 55.379 55.379 54.795 0.584 RESID 398 (A): CB 18.061 18.061 18.310 -0.249 RESID 398 (A): H 7.853 7.853 7.657 0.196 RESID 399 (C): N 116.259 116.259 117.380 -1.121 RESID 399 (C): HA 3.772 3.772 4.185 -0.413 RESID 399 (C): C 176.862 176.862 177.106 -0.244 RESID 399 (C): CA 65.964 65.964 63.886 2.078 RESID 399 (C): CB 27.177 27.177 27.164 0.013 RESID 399 (C): H 8.032 8.032 8.121 -0.089 RESID 400 (V): N 118.686 118.686 120.012 -1.326 RESID 400 (V): HA 3.362 3.362 3.735 -0.373 RESID 400 (V): C 178.997 178.997 177.778 1.219 RESID 400 (V): CA 67.531 67.531 67.659 -0.128 RESID 400 (V): CB 31.630 31.630 31.729 -0.099 RESID 400 (V): H 8.009 8.009 8.225 -0.216 RESID 401 (D): N 120.816 120.816 119.944 0.872 RESID 401 (D): HA 4.417 4.417 4.472 -0.055 RESID 401 (D): C 177.829 177.829 178.054 -0.225 RESID 401 (D): CA 57.033 57.033 57.715 -0.682 RESID 401 (D): CB 40.100 40.100 41.135 -1.035 RESID 401 (D): H 8.879 8.879 8.046 0.833 RESID 402 (C): N 116.191 116.191 117.830 -1.639 RESID 402 (C): HA 4.212 4.212 4.328 -0.116 RESID 402 (C): C 172.782 172.782 174.542 -1.760 RESID 402 (C): CA 60.279 60.279 60.545 -0.267 RESID 402 (C): CB 28.407 28.407 27.569 0.838 RESID 402 (C): H 7.713 7.713 7.827 -0.114 RESID 403 (A): N 123.018 123.018 122.423 0.595 RESID 403 (A): HA 4.282 4.282 4.440 -0.158 RESID 403 (A): C 178.085 178.085 176.934 1.151 RESID 403 (A): CA 53.100 53.100 51.902 1.198 RESID 403 (A): CB 20.886 20.886 19.794 1.092 RESID 403 (A): H 7.418 7.418 7.160 0.258 RESID 404 (L): N 122.923 122.923 124.569 -1.646 RESID 404 (L): HA 4.082 4.082 4.282 -0.200 RESID 404 (L): CA 57.824 57.824 55.501 2.323 RESID 404 (L): CB 42.154 42.154 41.862 0.292 RESID 404 (L): H 8.120 8.120 7.972 0.148 RESID 405 (E): HA 4.563 4.563 4.061 0.502 RESID 405 (E): C 175.383 175.383 177.108 -1.725 RESID 405 (E): CA 54.539 54.539 56.745 -2.206 RESID 405 (E): CB 30.486 30.486 29.101 1.385 RESID 406 (T): N 123.081 123.081 115.502 7.579 RESID 406 (T): HA 3.413 3.413 3.962 -0.549 RESID 406 (T): C 174.765 174.765 175.935 -1.170 RESID 406 (T): CA 67.890 67.890 66.339 1.551 RESID 406 (T): CB 69.280 69.280 68.857 0.423 RESID 406 (T): H 8.453 8.453 8.605 -0.152 RESID 407 (K): N 117.773 117.773 119.738 -1.965 RESID 407 (K): HA 2.393 2.393 3.736 -1.343 RESID 407 (K): C 178.064 178.064 177.376 0.688 RESID 407 (K): CA 59.647 59.647 58.729 0.918 RESID 407 (K): CB 32.572 32.572 31.348 1.224 RESID 407 (K): H 8.608 8.608 8.545 0.063 RESID 408 (T): N 115.442 115.442 114.193 1.249 RESID 408 (T): HA 3.428 3.428 4.227 -0.799 RESID 408 (T): C 175.430 175.430 176.981 -1.551 RESID 408 (T): CA 65.482 65.482 64.577 0.905 RESID 408 (T): CB 68.195 68.195 69.696 -1.501 RESID 408 (T): H 7.126 7.126 7.486 -0.360 RESID 409 (V): N 119.264 119.264 123.222 -3.958 RESID 409 (V): HA 3.366 3.366 3.990 -0.624 RESID 409 (V): C 177.013 177.013 178.041 -1.028 RESID 409 (V): CA 66.921 66.921 66.382 0.538 RESID 409 (V): CB 32.150 32.150 31.809 0.341 RESID 409 (V): H 6.636 6.636 7.764 -1.128 RESID 410 (F): N 118.326 118.326 120.567 -2.241 RESID 410 (F): HA 3.837 3.837 4.461 -0.624 RESID 410 (F): C 177.325 177.325 177.037 0.288 RESID 410 (F): CA 61.442 61.442 60.355 1.087 RESID 410 (F): CB 40.078 40.078 38.922 1.156 RESID 410 (F): H 8.350 8.350 8.828 -0.478 RESID 411 (G): N 102.220 102.220 106.535 -4.315 RESID 411 (G): C 174.461 174.461 174.911 -0.450 RESID 411 (G): CA 45.957 45.957 45.948 0.009 RESID 411 (G): H 7.338 7.338 7.709 -0.371 RESID 412 (Y): N 117.518 117.518 118.029 -0.511 RESID 412 (Y): HA 4.362 4.362 4.412 -0.050 RESID 412 (Y): C 176.330 176.330 175.478 0.852 RESID 412 (Y): CA 59.354 59.354 58.792 0.562 RESID 412 (Y): CB 37.731 37.731 38.757 -1.026 RESID 412 (Y): H 7.304 7.304 7.311 -0.007 RESID 413 (L): N 121.224 121.224 116.533 4.691 RESID 413 (L): HA 4.244 4.244 4.675 -0.431 RESID 413 (L): C 175.509 175.509 175.244 0.265 RESID 413 (L): CA 53.918 53.918 53.930 -0.012 RESID 413 (L): CB 41.568 41.568 43.346 -1.778 RESID 413 (L): H 7.332 7.332 7.234 0.098 RESID 414 (K): N 124.753 124.753 122.709 2.044 RESID 414 (K): HA 4.492 4.492 4.432 0.060 RESID 414 (K): CA 53.283 53.283 53.847 -0.564 RESID 414 (K): CB 32.657 32.657 31.993 0.664 RESID 414 (K): H 8.571 8.571 8.127 0.444 RESID 415 (P): HA 4.293 4.293 4.626 -0.333 RESID 415 (P): C 175.988 175.988 175.979 0.009 RESID 415 (P): CA 63.828 63.828 62.779 1.049 RESID 415 (P): CB 32.447 32.447 32.151 0.295 RESID 416 (D): N 122.538 122.538 118.762 3.776 RESID 416 (D): HA 4.593 4.593 4.699 -0.106 RESID 416 (D): C 175.522 175.522 175.288 0.234 RESID 416 (D): CA 53.044 53.044 53.083 -0.039 RESID 416 (D): CB 43.178 43.178 43.273 -0.095 RESID 416 (D): H 8.134 8.134 7.909 0.225 RESID 417 (N): N 120.148 120.148 123.435 -3.287 RESID 417 (N): HA 4.706 4.706 4.938 -0.232 RESID 417 (N): C 175.776 175.776 175.131 0.645 RESID 417 (N): CA 53.105 53.105 53.096 0.009 RESID 417 (N): CB 38.952 38.952 38.027 0.925 RESID 417 (N): H 8.985 8.985 8.712 0.273 RESID 418 (R): N 118.912 118.912 119.475 -0.563 RESID 418 (R): HA 4.297 4.297 4.400 -0.103 RESID 418 (R): C 176.089 176.089 177.177 -1.088 RESID 418 (R): CA 56.233 56.233 55.036 1.196 RESID 418 (R): CB 31.657 31.657 30.299 1.358 RESID 418 (R): H 7.893 7.893 7.386 0.507 RESID 419 (G): N 108.419 108.419 108.040 0.379 RESID 419 (G): C 174.846 174.846 174.586 0.260 RESID 419 (G): CA 45.932 45.932 45.445 0.487 RESID 419 (G): H 8.309 8.309 7.691 0.618 RESID 420 (G): N 108.971 108.971 108.161 0.810 RESID 420 (G): C 172.732 172.732 173.969 -1.237 RESID 420 (G): CA 43.680 43.680 44.011 -0.332 RESID 420 (G): H 8.015 8.015 7.874 0.141 RESID 421 (E): N 116.748 116.748 120.379 -3.631 RESID 421 (E): HA 3.829 3.829 4.239 -0.410 RESID 421 (E): C 175.535 175.535 175.495 0.040 RESID 421 (E): CA 55.873 55.873 57.481 -1.608 RESID 421 (E): CB 31.224 31.224 30.321 0.903 RESID 421 (E): H 8.377 8.377 8.320 0.057 RESID 422 (V): N 119.246 119.246 120.314 -1.068 RESID 422 (V): HA 4.478 4.478 4.963 -0.485 RESID 422 (V): C 175.544 175.544 175.494 0.050 RESID 422 (V): CA 62.417 62.417 61.587 0.830 RESID 422 (V): CB 33.760 33.760 34.187 -0.427 RESID 422 (V): H 8.257 8.257 8.342 -0.085 RESID 423 (I): N 127.788 127.788 128.266 -0.478 RESID 423 (I): HA 4.316 4.316 4.479 -0.163 RESID 423 (I): C 175.218 175.218 175.322 -0.104 RESID 423 (I): CA 57.203 57.203 58.891 -1.688 RESID 423 (I): CB 37.669 37.669 38.714 -1.045 RESID 423 (I): H 8.924 8.924 8.389 0.535 RESID 424 (T): N 117.789 117.789 118.371 -0.582 RESID 424 (T): HA 5.574 5.574 5.387 0.187 RESID 424 (T): C 173.765 173.765 173.375 0.390 RESID 424 (T): CA 59.692 59.692 60.055 -0.363 RESID 424 (T): CB 72.495 72.495 70.803 1.692 RESID 424 (T): H 8.920 8.920 8.585 0.335 RESID 425 (A): N 122.011 122.011 125.348 -3.337 RESID 425 (A): HA 4.399 4.399 4.820 -0.421 RESID 425 (A): C 175.323 175.323 175.488 -0.165 RESID 425 (A): CA 51.602 51.602 51.779 -0.177 RESID 425 (A): CB 23.187 23.187 22.525 0.662 RESID 425 (A): H 8.481 8.481 8.533 -0.052 RESID 426 (S): N 117.354 117.354 120.308 -2.954 RESID 426 (S): HA 5.205 5.205 5.041 0.164 RESID 426 (S): C 173.809 173.809 173.920 -0.111 RESID 426 (S): CA 56.733 56.733 59.111 -2.378 RESID 426 (S): CB 63.905 63.905 63.339 0.566 RESID 426 (S): H 8.928 8.928 8.539 0.389 RESID 427 (F): N 118.541 118.541 128.108 -9.567 RESID 427 (F): HA 4.682 4.682 4.606 0.076 RESID 427 (F): C 175.190 175.190 174.051 1.139 RESID 427 (F): CA 57.193 57.193 57.365 -0.172 RESID 427 (F): CB 39.421 39.421 42.712 -3.291 RESID 427 (F): H 8.070 8.070 8.859 -0.789 RESID 428 (D): N 119.471 119.471 126.059 -6.588 RESID 428 (D): HA 4.300 4.300 4.153 0.147 RESID 428 (D): C 175.894 175.894 175.761 0.133 RESID 428 (D): CA 55.753 55.753 55.288 0.465 RESID 428 (D): CB 39.298 39.298 39.408 -0.110 RESID 428 (D): H 9.523 9.523 8.798 0.725 RESID 429 (G): N 104.321 104.321 103.916 0.405 RESID 429 (G): C 173.634 173.634 173.922 -0.288 RESID 429 (G): CA 45.734 45.734 45.028 0.707 RESID 429 (G): H 8.528 8.528 8.442 0.086 RESID 430 (E): N 118.392 118.392 118.305 0.087 RESID 430 (E): HA 4.457 4.457 4.608 -0.151 RESID 430 (E): C 174.108 174.108 174.699 -0.591 RESID 430 (E): CA 54.264 54.264 54.273 -0.009 RESID 430 (E): CB 34.191 34.191 32.418 1.773 RESID 430 (E): H 7.376 7.376 7.749 -0.373 RESID 431 (T): N 116.177 116.177 115.694 0.483 RESID 431 (T): HA 4.285 4.285 4.605 -0.320 RESID 431 (T): C 173.086 173.086 174.003 -0.917 RESID 431 (T): CA 62.344 62.344 61.827 0.517 RESID 431 (T): CB 69.472 69.472 69.106 0.367 RESID 431 (T): H 8.245 8.245 8.321 -0.076 RESID 432 (H): N 126.549 126.549 127.448 -0.899 RESID 432 (H): HA 4.483 4.483 4.929 -0.446 RESID 432 (H): C 173.522 173.522 173.938 -0.416 RESID 432 (H): CA 54.649 54.649 54.805 -0.156 RESID 432 (H): CB 32.778 32.778 33.103 -0.326 RESID 432 (H): H 8.786 8.786 8.846 -0.060 RESID 433 (S): N 115.502 115.502 117.721 -2.219 RESID 433 (S): HA 5.766 5.766 5.906 -0.140 RESID 433 (S): C 173.435 173.435 173.512 -0.077 RESID 433 (S): CA 57.375 57.375 56.707 0.668 RESID 433 (S): CB 66.281 66.281 65.648 0.633 RESID 433 (S): H 8.630 8.630 8.573 0.057 RESID 434 (I): N 121.303 121.303 117.827 3.476 RESID 434 (I): HA 4.510 4.510 4.684 -0.174 RESID 434 (I): C 173.238 173.238 174.089 -0.851 RESID 434 (I): CA 59.345 59.345 58.952 0.393 RESID 434 (I): CB 43.489 43.489 40.844 2.645 RESID 434 (I): H 9.067 9.067 8.670 0.397 RESID 435 (Q): N 119.719 119.719 119.350 0.369 RESID 435 (Q): HA 4.764 4.764 5.453 -0.689 RESID 435 (Q): C 176.584 176.584 175.472 1.112 RESID 435 (Q): CA 54.171 54.171 54.282 -0.111 RESID 435 (Q): CB 30.372 30.372 31.994 -1.622 RESID 435 (Q): H 8.135 8.135 8.308 -0.173 RESID 436 (L): N 121.731 121.731 121.256 0.475 RESID 436 (L): HA 4.161 4.161 4.938 -0.777 RESID 436 (L): CA 52.717 52.717 51.359 1.358 RESID 436 (L): CB 40.260 40.260 43.580 -3.320 RESID 436 (L): H 8.756 8.756 8.833 -0.077 RESID 437 (P): HA 4.472 4.472 4.667 -0.195 RESID 437 (P): CA 61.389 61.389 60.834 0.555 RESID 437 (P): CB 30.180 30.180 31.033 -0.853 RESID 438 (P): HA 4.117 4.117 4.647 -0.530 RESID 438 (P): C 176.051 176.051 176.190 -0.139 RESID 438 (P): CA 62.915 62.915 62.351 0.564 RESID 438 (P): CB 30.753 30.753 32.082 -1.329 RESID 439 (V): N 121.526 121.526 120.481 1.045 RESID 439 (V): HA 3.931 3.931 4.235 -0.304 RESID 439 (V): CA 61.197 61.197 59.940 1.257 RESID 439 (V): CB 34.106 34.106 33.883 0.223 RESID 439 (V): H 7.940 7.940 7.659 0.281 RESID 440 (N): HA 4.788 4.788 4.737 0.051 RESID 440 (N): C 174.227 174.227 173.809 0.418 RESID 440 (N): CA 52.810 52.810 52.986 -0.176 RESID 440 (N): CB 40.085 40.085 39.641 0.444 RESID 441 (S): N 111.640 111.640 114.384 -2.744 RESID 441 (S): HA 4.811 4.811 4.818 -0.007 RESID 441 (S): C 173.989 173.989 174.369 -0.380 RESID 441 (S): CA 56.309 56.309 55.648 0.660 RESID 441 (S): CB 66.096 66.096 64.630 1.466 RESID 441 (S): H 7.356 7.356 7.742 -0.386 RESID 442 (A): N 126.621 126.621 128.916 -2.295 RESID 442 (A): HA 3.750 3.750 4.349 -0.599 RESID 442 (A): C 178.819 178.819 179.371 -0.552 RESID 442 (A): CA 55.781 55.781 54.763 1.018 RESID 442 (A): CB 17.984 17.984 18.695 -0.711 RESID 442 (A): H 9.007 9.007 9.110 -0.103 RESID 443 (S): N 112.044 112.044 114.060 -2.016 RESID 443 (S): HA 4.024 4.024 4.324 -0.300 RESID 443 (S): C 177.346 177.346 176.139 1.207 RESID 443 (S): CA 61.536 61.536 61.282 0.254 RESID 443 (S): CB 61.888 61.888 63.143 -1.255 RESID 443 (S): H 8.535 8.535 7.948 0.587 RESID 444 (F): N 121.807 121.807 122.778 -0.971 RESID 444 (F): HA 4.197 4.197 4.459 -0.262 RESID 444 (F): C 177.999 177.999 176.067 1.932 RESID 444 (F): CA 61.065 61.065 59.555 1.510 RESID 444 (F): CB 39.127 39.127 39.382 -0.255 RESID 444 (F): H 7.765 7.765 7.642 0.123 RESID 445 (A): N 121.823 121.823 123.963 -2.140 RESID 445 (A): HA 3.808 3.808 3.989 -0.181 RESID 445 (A): C 178.449 178.449 179.451 -1.002 RESID 445 (A): CA 55.452 55.452 55.500 -0.048 RESID 445 (A): CB 18.226 18.226 18.256 -0.030 RESID 445 (A): H 7.819 7.819 7.828 -0.009 RESID 446 (L): N 116.706 116.706 117.597 -0.891 RESID 446 (L): HA 3.948 3.948 4.040 -0.092 RESID 446 (L): C 179.665 179.665 179.129 0.536 RESID 446 (L): CA 57.702 57.702 57.469 0.233 RESID 446 (L): CB 40.517 40.517 41.394 -0.877 RESID 446 (L): H 8.349 8.349 7.520 0.829 RESID 447 (R): N 121.262 121.262 119.277 1.985 RESID 447 (R): HA 4.037 4.037 4.119 -0.082 RESID 447 (R): C 178.344 178.344 178.743 -0.399 RESID 447 (R): CA 59.089 59.089 58.625 0.464 RESID 447 (R): CB 30.070 30.070 29.306 0.764 RESID 447 (R): H 7.861 7.861 7.614 0.247 RESID 448 (F): N 121.152 121.152 120.891 0.261 RESID 448 (F): HA 3.832 3.832 4.237 -0.405 RESID 448 (F): C 179.049 179.049 177.390 1.659 RESID 448 (F): CA 62.009 62.009 62.298 -0.289 RESID 448 (F): CB 38.523 38.523 39.160 -0.637 RESID 448 (F): H 8.288 8.288 8.097 0.191 RESID 449 (L): N 119.715 119.715 115.519 4.196 RESID 449 (L): HA 3.995 3.995 4.512 -0.517 RESID 449 (L): C 178.491 178.491 178.855 -0.364 RESID 449 (L): CA 57.757 57.757 57.346 0.411 RESID 449 (L): CB 41.865 41.865 40.575 1.290 RESID 449 (L): H 8.304 8.304 7.839 0.465 RESID 450 (E): N 122.098 122.098 122.306 -0.208 RESID 450 (E): HA 3.943 3.943 4.133 -0.190 RESID 450 (E): C 179.460 179.460 179.119 0.341 RESID 450 (E): CA 59.762 59.762 59.319 0.443 RESID 450 (E): CB 29.477 29.477 29.374 0.103 RESID 450 (E): H 8.488 8.488 8.377 0.111 RESID 451 (N): N 118.672 118.672 117.855 0.817 RESID 451 (N): HA 4.322 4.322 4.401 -0.079 RESID 451 (N): C 177.302 177.302 176.622 0.680 RESID 451 (N): CA 56.468 56.468 56.052 0.416 RESID 451 (N): CB 38.152 38.152 38.515 -0.363 RESID 451 (N): H 7.901 7.901 8.083 -0.182 RESID 452 (F): N 123.458 123.458 119.699 3.759 RESID 452 (F): HA 4.230 4.230 4.502 -0.272 RESID 452 (F): C 177.395 177.395 176.815 0.580 RESID 452 (F): CA 60.047 60.047 60.018 0.029 RESID 452 (F): CB 39.763 39.763 39.483 0.280 RESID 452 (F): H 8.269 8.269 7.670 0.599 RESID 453 (C): N 115.813 115.813 118.639 -2.826 RESID 453 (C): HA 3.728 3.728 3.987 -0.259 RESID 453 (C): C 176.686 176.686 176.696 -0.010 RESID 453 (C): CA 63.924 63.924 59.925 3.999 RESID 453 (C): CB 26.763 26.763 26.828 -0.066 RESID 453 (C): H 8.772 8.772 8.216 0.556 RESID 454 (H): N 118.967 118.967 119.890 -0.923 RESID 454 (H): HA 4.371 4.371 4.213 0.158 RESID 454 (H): C 179.794 179.794 176.513 3.281 RESID 454 (H): CA 59.346 59.346 59.902 -0.556 RESID 454 (H): CB 28.410 28.410 29.876 -1.466 RESID 454 (H): H 8.104 8.104 7.755 0.349 RESID 455 (S): N 119.235 119.235 114.653 4.582 RESID 455 (S): C 173.964 173.964 175.267 -1.303 RESID 455 (S): CB 62.099 62.099 63.164 -1.065 RESID 455 (S): H 8.061 8.061 7.538 0.523 RESID 456 (L): N 117.677 117.677 117.726 -0.049 RESID 456 (L): HA 3.668 3.668 4.054 -0.386 RESID 456 (L): C 175.180 175.180 176.464 -1.284 RESID 456 (L): CA 54.884 54.884 54.927 -0.043 RESID 456 (L): CB 42.982 42.982 41.715 1.267 RESID 456 (L): H 7.059 7.059 6.919 0.140 RESID 457 (Q): N 113.249 113.249 111.569 1.680 RESID 457 (Q): HA 3.794 3.794 3.819 -0.025 RESID 457 (Q): C 174.008 174.008 174.739 -0.731 RESID 457 (Q): CA 56.859 56.859 56.886 -0.027 RESID 457 (Q): CB 26.526 26.526 26.211 0.315 RESID 457 (Q): H 7.571 7.571 7.697 -0.126 RESID 458 (C): N 114.503 114.503 117.965 -3.462 RESID 458 (C): HA 4.775 4.775 4.480 0.295 RESID 458 (C): C 174.218 174.218 173.848 0.370 RESID 458 (C): CA 54.632 54.632 57.794 -3.162 RESID 458 (C): CB 28.596 28.596 29.152 -0.556 RESID 458 (C): H 8.131 8.131 7.486 0.645 RESID 459 (D): N 118.622 118.622 122.822 -4.200 RESID 459 (D): HA 4.212 4.212 4.733 -0.521 RESID 459 (D): C 175.727 175.727 174.964 0.763 RESID 459 (D): CA 56.014 56.014 53.167 2.847 RESID 459 (D): CB 41.918 41.918 44.184 -2.266 RESID 459 (D): H 8.280 8.280 7.970 0.310 RESID 460 (N): N 116.738 116.738 115.992 0.746 RESID 460 (N): HA 4.657 4.657 4.322 0.335 RESID 460 (N): C 173.921 173.921 174.842 -0.921 RESID 460 (N): CA 53.453 53.453 54.220 -0.767 RESID 460 (N): CB 38.186 38.186 37.621 0.565 RESID 460 (N): H 8.851 8.851 8.728 0.123 RESID 461 (L): N 118.177 118.177 118.558 -0.381 RESID 461 (L): HA 4.172 4.172 4.837 -0.665 RESID 461 (L): C 174.707 174.707 176.002 -1.295 RESID 461 (L): CA 57.495 57.495 56.151 1.344 RESID 461 (L): CB 44.484 44.484 42.721 1.763 RESID 461 (L): H 7.823 7.823 7.996 -0.173 RESID 462 (L): N 112.916 112.916 112.593 0.323 RESID 462 (L): HA 5.754 5.754 5.356 0.398 RESID 462 (L): C 177.350 177.350 175.217 2.133 RESID 462 (L): CA 52.335 52.335 53.284 -0.949 RESID 462 (L): CB 44.914 44.914 45.030 -0.116 RESID 462 (L): H 7.537 7.537 7.450 0.087 RESID 463 (S): N 113.745 113.745 111.769 1.976 RESID 463 (S): HA 4.683 4.683 4.611 0.072 RESID 463 (S): C 173.358 173.358 174.585 -1.227 RESID 463 (S): CA 56.643 56.643 58.270 -1.627 RESID 463 (S): CB 65.490 65.490 66.093 -0.603 RESID 463 (S): H 8.533 8.533 7.876 0.657 RESID 464 (S): N 120.184 120.184 118.138 2.046 RESID 464 (S): HA 4.915 4.915 4.446 0.469 RESID 464 (S): C 173.149 173.149 174.197 -1.048 RESID 464 (S): CA 59.481 59.481 60.175 -0.694 RESID 464 (S): CB 63.716 63.716 63.316 0.399 RESID 464 (S): H 8.763 8.763 8.762 0.001 RESID 465 (Q): N 121.923 121.923 118.954 2.969 RESID 465 (Q): HA 4.516 4.516 4.931 -0.415 RESID 465 (Q): CA 52.438 52.438 52.433 0.005 RESID 465 (Q): CB 29.992 29.992 28.671 1.321 RESID 465 (Q): H 8.197 8.197 7.801 0.396 RESID 466 (P): HA 3.153 3.153 4.520 -1.367 RESID 466 (P): C 176.898 176.898 176.975 -0.077 RESID 466 (P): CA 62.110 62.110 62.363 -0.253 RESID 466 (P): CB 31.890 31.890 32.331 -0.441 RESID 467 (F): N 120.533 120.533 117.571 2.962 RESID 467 (F): HA 4.175 4.175 4.449 -0.274 RESID 467 (F): C 175.453 175.453 176.839 -1.386 RESID 467 (F): CA 58.881 58.881 59.284 -0.403 RESID 467 (F): CB 39.737 39.737 38.656 1.081 RESID 467 (F): H 8.466 8.466 8.502 -0.036 N HA C CA CB H RESID 353 (M): -1.640 -0.709 ----- 0.698 -0.599 0.019 RESID 354 (M): ----- 0.084 0.453 -0.374 0.293 ----- RESID 355 (S): 2.683 0.038 -0.728 0.072 0.011 -0.098 RESID 356 (T): 1.161 -0.538 -0.252 -0.240 0.278 -0.158 RESID 357 (V): -1.658 -0.117 -2.294 0.578 0.266 -0.032 RESID 358 (C): 5.376 -0.230 -1.793 0.389 0.220 -0.862 RESID 359 (V): 5.785 -0.111 -0.257 0.813 1.912 -0.247 RESID 360 (Y): 4.422 -0.356 -1.426 2.058 1.439 1.072 RESID 361 (V): -5.306 0.417 -0.902 -2.244 3.117 -0.569 RESID 362 (N): -0.646 -0.865 -1.024 -0.535 -1.756 0.807 RESID 363 (K): -1.443 -0.404 -0.673 -0.494 -0.250 0.314 RESID 364 (H): -2.579 0.155 -1.019 -2.012 -0.571 -0.367 RESID 365 (G): -0.022 ----- 8.835 0.152 ----- -0.562 RESID 366 (N): -1.519 0.221 -0.390 -0.734 -0.956 -0.363 RESID 367 (F): 3.096 0.019 0.413 -2.117 -1.008 0.671 RESID 368 (G): -0.454 ----- ----- -0.118 ----- 0.166 RESID 369 (P): ----- -0.649 1.074 0.408 0.952 ----- RESID 370 (H): -2.466 0.368 1.751 -2.414 2.340 1.481 RESID 371 (L): 0.603 0.045 -1.145 0.117 0.644 -1.194 RESID 372 (D): -2.593 -0.090 ----- -1.483 -1.272 0.447 RESID 373 (P): ----- -0.484 -0.238 -0.083 0.789 ----- RESID 374 (K): -3.761 -0.235 -0.018 0.076 0.045 0.030 RESID 375 (R): -2.502 -0.108 0.494 -0.483 0.319 -1.063 RESID 376 (I): 2.021 -0.330 1.629 -1.209 -1.925 -0.237 RESID 377 (Q): -1.232 -0.524 -0.814 0.902 -0.024 -0.003 RESID 378 (Q): -3.029 -0.115 -0.784 -0.925 -0.100 -0.633 RESID 379 (L): 2.270 -0.525 ----- 1.364 -0.123 -0.025 RESID 380 (P): ----- -0.080 -2.692 0.070 -0.523 ----- RESID 381 (D): -1.963 -0.329 0.706 1.971 0.448 -0.536 RESID 382 (H): -2.755 0.208 -1.538 0.188 -0.293 -0.128 RESID 383 (F): -3.066 -0.287 0.122 -0.195 1.179 0.837 RESID 384 (G): -1.053 ----- ----- -0.653 ----- 0.271 RESID 385 (P): ----- -0.117 -0.079 -1.437 2.591 ----- RESID 386 (G): 0.139 ----- ----- 0.310 ----- -0.042 RESID 387 (P): ----- -0.226 1.652 0.632 0.370 ----- RESID 388 (V): -3.635 -0.233 -1.968 0.158 -0.637 -0.089 RESID 389 (N): -1.880 -0.293 -2.258 0.490 -0.623 -0.101 RESID 390 (V): -0.388 -0.115 -0.206 -0.518 0.750 -0.750 RESID 391 (V): -0.119 -0.350 -0.989 0.494 0.691 -0.174 RESID 392 (L): -0.186 -0.455 -0.579 0.155 0.816 0.595 RESID 393 (R): -3.130 -0.547 -1.151 0.921 -0.851 -0.422 RESID 394 (R): -3.173 -0.220 1.451 2.666 1.675 0.046 RESID 395 (I): -1.059 -1.070 -0.810 0.807 1.323 0.859 RESID 396 (V): 2.346 -0.509 -0.256 0.231 0.012 0.398 RESID 397 (Q): -0.205 -0.355 -0.941 -0.593 1.422 0.333 RESID 398 (A): -3.127 0.062 0.547 0.584 -0.249 0.196 RESID 399 (C): -1.121 -0.413 -0.244 2.078 0.013 -0.089 RESID 400 (V): -1.326 -0.373 1.219 -0.128 -0.099 -0.216 RESID 401 (D): 0.872 -0.055 -0.225 -0.682 -1.035 0.833 RESID 402 (C): -1.639 -0.116 -1.760 -0.267 0.838 -0.114 RESID 403 (A): 0.595 -0.158 1.151 1.198 1.092 0.258 RESID 404 (L): -1.646 -0.200 ----- 2.323 0.292 0.148 RESID 405 (E): ----- 0.502 -1.725 -2.206 1.385 ----- RESID 406 (T): 7.579 -0.549 -1.170 1.551 0.423 -0.152 RESID 407 (K): -1.965 -1.343 0.688 0.918 1.224 0.063 RESID 408 (T): 1.249 -0.799 -1.551 0.905 -1.501 -0.360 RESID 409 (V): -3.958 -0.624 -1.028 0.538 0.341 -1.128 RESID 410 (F): -2.241 -0.624 0.288 1.087 1.156 -0.478 RESID 411 (G): -4.315 ----- -0.450 0.009 ----- -0.371 RESID 412 (Y): -0.511 -0.050 0.852 0.562 -1.026 -0.007 RESID 413 (L): 4.691 -0.431 0.265 -0.012 -1.778 0.098 RESID 414 (K): 2.044 0.060 ----- -0.564 0.664 0.444 RESID 415 (P): ----- -0.333 0.009 1.049 0.295 ----- RESID 416 (D): 3.776 -0.106 0.234 -0.039 -0.095 0.225 RESID 417 (N): -3.287 -0.232 0.645 0.009 0.925 0.273 RESID 418 (R): -0.563 -0.103 -1.088 1.196 1.358 0.507 RESID 419 (G): 0.379 ----- 0.260 0.487 ----- 0.618 RESID 420 (G): 0.810 ----- -1.237 -0.332 ----- 0.141 RESID 421 (E): -3.631 -0.410 0.040 -1.608 0.903 0.057 RESID 422 (V): -1.068 -0.485 0.050 0.830 -0.427 -0.085 RESID 423 (I): -0.478 -0.163 -0.104 -1.688 -1.045 0.535 RESID 424 (T): -0.582 0.187 0.390 -0.363 1.692 0.335 RESID 425 (A): -3.337 -0.421 -0.165 -0.177 0.662 -0.052 RESID 426 (S): -2.954 0.164 -0.111 -2.378 0.566 0.389 RESID 427 (F): -9.567 0.076 1.139 -0.172 -3.291 -0.789 RESID 428 (D): -6.588 0.147 0.133 0.465 -0.110 0.725 RESID 429 (G): 0.405 ----- -0.288 0.707 ----- 0.086 RESID 430 (E): 0.087 -0.151 -0.591 -0.009 1.773 -0.373 RESID 431 (T): 0.483 -0.320 -0.917 0.517 0.367 -0.076 RESID 432 (H): -0.899 -0.446 -0.416 -0.156 -0.326 -0.060 RESID 433 (S): -2.219 -0.140 -0.077 0.668 0.633 0.057 RESID 434 (I): 3.476 -0.174 -0.851 0.393 2.645 0.397 RESID 435 (Q): 0.369 -0.689 1.112 -0.111 -1.622 -0.173 RESID 436 (L): 0.475 -0.777 ----- 1.358 -3.320 -0.077 RESID 437 (P): ----- -0.195 ----- 0.555 -0.853 ----- RESID 438 (P): ----- -0.530 -0.139 0.564 -1.329 ----- RESID 439 (V): 1.045 -0.304 ----- 1.257 0.223 0.281 RESID 440 (N): ----- 0.051 0.418 -0.176 0.444 ----- RESID 441 (S): -2.744 -0.007 -0.380 0.660 1.466 -0.386 RESID 442 (A): -2.295 -0.599 -0.552 1.018 -0.711 -0.103 RESID 443 (S): -2.016 -0.300 1.207 0.254 -1.255 0.587 RESID 444 (F): -0.971 -0.262 1.932 1.510 -0.255 0.123 RESID 445 (A): -2.140 -0.181 -1.002 -0.048 -0.030 -0.009 RESID 446 (L): -0.891 -0.092 0.536 0.233 -0.877 0.829 RESID 447 (R): 1.985 -0.082 -0.399 0.464 0.764 0.247 RESID 448 (F): 0.261 -0.405 1.659 -0.289 -0.637 0.191 RESID 449 (L): 4.196 -0.517 -0.364 0.411 1.290 0.465 RESID 450 (E): -0.208 -0.190 0.341 0.443 0.103 0.111 RESID 451 (N): 0.817 -0.079 0.680 0.416 -0.363 -0.182 RESID 452 (F): 3.759 -0.272 0.580 0.029 0.280 0.599 RESID 453 (C): -2.826 -0.259 -0.010 3.999 -0.066 0.556 RESID 454 (H): -0.923 0.158 3.281 -0.556 -1.466 0.349 RESID 455 (S): 4.582 ----- -1.303 ----- -1.065 0.523 RESID 456 (L): -0.049 -0.386 -1.284 -0.043 1.267 0.140 RESID 457 (Q): 1.680 -0.025 -0.731 -0.027 0.315 -0.126 RESID 458 (C): -3.462 0.295 0.370 -3.162 -0.556 0.645 RESID 459 (D): -4.200 -0.521 0.763 2.847 -2.266 0.310 RESID 460 (N): 0.746 0.335 -0.921 -0.767 0.565 0.123 RESID 461 (L): -0.381 -0.665 -1.295 1.344 1.763 -0.173 RESID 462 (L): 0.323 0.398 2.133 -0.949 -0.116 0.087 RESID 463 (S): 1.976 0.072 -1.227 -1.627 -0.603 0.657 RESID 464 (S): 2.046 0.469 -1.048 -0.694 0.399 0.001 RESID 465 (Q): 2.969 -0.415 ----- 0.005 1.321 0.396 RESID 466 (P): ----- -1.367 -0.077 -0.253 -0.441 ----- RESID 467 (F): 2.962 -0.274 -1.386 -0.403 1.081 -0.036 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 103 Average Difference: 0.457 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 123 Average Difference: 0.226 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.363 ppm Count: 104 Average Difference: 0.112 +/- 1.365 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 115 Average Difference: -0.121 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 108 Average Difference: -0.134 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 103 Average Difference: -0.075 +/- 0.463 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.656 -0.133 RESID 352 (H): C 175.278 175.278 175.384 -0.106 RESID 352 (H): CA 56.560 56.560 56.110 0.450 RESID 352 (H): CB 30.832 30.832 29.090 1.742 RESID 353 (M): N 121.809 121.809 120.500 1.309 RESID 353 (M): HA 3.712 3.712 4.419 -0.707 RESID 353 (M): CA 55.533 55.533 57.237 -1.704 RESID 353 (M): CB 32.769 32.769 33.736 -0.967 RESID 353 (M): H 8.237 8.237 7.891 0.346 RESID 354 (M): HA 4.566 4.566 4.795 -0.229 RESID 354 (M): C 176.111 176.111 174.372 1.739 RESID 354 (M): CA 55.274 55.274 53.509 1.765 RESID 354 (M): CB 32.729 32.729 34.407 -1.679 RESID 355 (S): N 118.671 118.671 114.351 4.320 RESID 355 (S): HA 4.464 4.464 4.630 -0.166 RESID 355 (S): C 173.575 173.575 173.905 -0.330 RESID 355 (S): CA 58.925 58.925 57.837 1.088 RESID 355 (S): CB 64.029 64.029 64.230 -0.201 RESID 355 (S): H 8.302 8.302 8.480 -0.178 RESID 356 (T): N 115.456 115.456 113.937 1.519 RESID 356 (T): HA 4.834 4.834 5.292 -0.458 RESID 356 (T): C 173.087 173.087 173.578 -0.491 RESID 356 (T): CA 60.303 60.303 60.827 -0.524 RESID 356 (T): CB 72.009 72.009 71.285 0.724 RESID 356 (T): H 8.011 8.011 8.267 -0.256 RESID 357 (V): N 117.923 117.923 118.566 -0.643 RESID 357 (V): HA 4.481 4.481 4.642 -0.161 RESID 357 (V): C 171.401 171.401 173.526 -2.125 RESID 357 (V): CA 60.284 60.284 59.708 0.576 RESID 357 (V): CB 35.849 35.849 35.421 0.428 RESID 357 (V): H 8.562 8.562 8.826 -0.264 RESID 358 (C): N 125.284 125.284 121.475 3.809 RESID 358 (C): HA 4.976 4.976 5.042 -0.066 RESID 358 (C): C 172.572 172.572 173.821 -1.249 RESID 358 (C): CA 57.114 57.114 56.824 0.290 RESID 358 (C): CB 29.140 29.140 29.331 -0.191 RESID 358 (C): H 7.865 7.865 8.857 -0.992 RESID 359 (V): N 125.792 125.792 122.898 2.894 RESID 359 (V): HA 4.355 4.355 4.863 -0.508 RESID 359 (V): C 173.812 173.812 173.891 -0.079 RESID 359 (V): CA 60.846 60.846 59.324 1.522 RESID 359 (V): CB 35.405 35.405 33.886 1.518 RESID 359 (V): H 8.481 8.481 8.757 -0.276 RESID 360 (Y): N 127.355 127.355 123.561 3.794 RESID 360 (Y): HA 4.629 4.629 4.848 -0.219 RESID 360 (Y): C 174.724 174.724 175.716 -0.992 RESID 360 (Y): CA 58.565 58.565 56.405 2.160 RESID 360 (Y): CB 40.074 40.074 38.777 1.297 RESID 360 (Y): H 9.475 9.475 8.756 0.719 RESID 361 (V): N 120.276 120.276 125.789 -5.513 RESID 361 (V): HA 4.631 4.631 4.141 0.490 RESID 361 (V): C 175.388 175.388 176.158 -0.770 RESID 361 (V): CA 60.913 60.913 62.959 -2.046 RESID 361 (V): CB 34.079 34.079 30.345 3.734 RESID 361 (V): H 7.988 7.988 7.718 0.270 RESID 362 (N): N 126.964 126.964 127.196 -0.232 RESID 362 (N): HA 4.017 4.017 4.893 -0.876 RESID 362 (N): C 175.159 175.159 176.118 -0.959 RESID 362 (N): CA 51.243 51.243 51.763 -0.520 RESID 362 (N): CB 36.264 36.264 38.653 -2.389 RESID 362 (N): H 9.161 9.161 8.242 0.919 RESID 363 (K): N 123.352 123.352 125.383 -2.031 RESID 363 (K): HA 3.870 3.870 4.230 -0.360 RESID 363 (K): C 176.047 176.047 176.822 -0.775 RESID 363 (K): CA 57.107 57.107 57.306 -0.199 RESID 363 (K): CB 31.373 31.373 31.601 -0.228 RESID 363 (K): H 8.314 8.314 8.019 0.295 RESID 364 (H): N 116.075 116.075 118.716 -2.641 RESID 364 (H): HA 4.689 4.689 4.466 0.223 RESID 364 (H): C 174.715 174.715 175.782 -1.067 RESID 364 (H): CA 55.012 55.012 57.402 -2.390 RESID 364 (H): CB 29.891 29.891 30.022 -0.131 RESID 364 (H): H 7.570 7.570 7.787 -0.217 RESID 365 (G): N 108.156 108.156 108.550 -0.394 RESID 365 (G): C 182.453 182.453 173.609 8.844 RESID 365 (G): CA 44.529 44.529 44.680 -0.151 RESID 365 (G): H 6.994 6.994 7.587 -0.593 RESID 366 (N): N 116.480 116.480 117.348 -0.868 RESID 366 (N): HA 4.346 4.346 4.414 -0.068 RESID 366 (N): C 175.230 175.230 174.421 0.809 RESID 366 (N): CA 52.012 52.012 51.530 0.482 RESID 366 (N): CB 38.691 38.691 41.043 -2.352 RESID 366 (N): H 7.784 7.784 7.689 0.095 RESID 367 (F): N 122.388 122.388 119.026 3.362 RESID 367 (F): HA 4.516 4.516 4.568 -0.052 RESID 367 (F): C 175.900 175.900 175.924 -0.024 RESID 367 (F): CA 56.533 56.533 59.469 -2.936 RESID 367 (F): CB 38.597 38.597 39.292 -0.695 RESID 367 (F): H 8.008 8.008 8.235 -0.227 RESID 368 (G): N 104.827 104.827 104.207 0.620 RESID 368 (G): CA 45.856 45.856 45.252 0.604 RESID 368 (G): H 7.876 7.876 8.199 -0.323 RESID 369 (P): HA 4.287 4.287 4.669 -0.382 RESID 369 (P): C 177.708 177.708 176.740 0.968 RESID 369 (P): CA 63.706 63.706 63.197 0.510 RESID 369 (P): CB 32.371 32.371 31.358 1.012 RESID 370 (H): N 115.028 115.028 117.458 -2.430 RESID 370 (H): HA 4.824 4.824 4.421 0.403 RESID 370 (H): C 176.449 176.449 175.042 1.407 RESID 370 (H): CA 56.534 56.534 59.082 -2.548 RESID 370 (H): CB 32.481 32.481 29.825 2.656 RESID 370 (H): H 9.004 9.004 7.846 1.158 RESID 371 (L): N 118.831 118.831 117.740 1.091 RESID 371 (L): HA 4.600 4.600 4.469 0.131 RESID 371 (L): C 174.200 174.200 175.533 -1.333 RESID 371 (L): CA 53.438 53.438 53.697 -0.259 RESID 371 (L): CB 44.013 44.013 43.169 0.844 RESID 371 (L): H 6.418 6.418 7.659 -1.241 RESID 372 (D): N 121.305 121.305 123.504 -2.199 RESID 372 (D): HA 4.542 4.542 4.630 -0.088 RESID 372 (D): CA 50.994 50.994 52.571 -1.577 RESID 372 (D): CB 42.051 42.051 43.226 -1.175 RESID 372 (D): H 8.647 8.647 8.141 0.506 RESID 373 (P): HA 3.676 3.676 4.096 -0.420 RESID 373 (P): C 178.307 178.307 177.575 0.732 RESID 373 (P): CA 65.051 65.051 64.371 0.680 RESID 373 (P): CB 32.584 32.584 31.495 1.089 RESID 374 (K): N 114.433 114.433 118.717 -4.284 RESID 374 (K): HA 3.876 3.876 4.241 -0.365 RESID 374 (K): C 179.536 179.536 179.567 -0.031 RESID 374 (K): CA 58.895 58.895 58.314 0.581 RESID 374 (K): CB 31.988 31.988 32.413 -0.424 RESID 374 (K): H 7.822 7.822 7.821 0.001 RESID 375 (R): N 116.776 116.776 121.442 -4.666 RESID 375 (R): HA 4.071 4.071 4.063 0.008 RESID 375 (R): C 179.533 179.533 178.585 0.948 RESID 375 (R): CA 58.171 58.171 59.349 -1.178 RESID 375 (R): CB 30.703 30.703 30.142 0.561 RESID 375 (R): H 6.934 6.934 8.142 -1.208 RESID 376 (I): N 122.312 122.312 117.225 5.087 RESID 376 (I): HA 3.608 3.608 3.973 -0.365 RESID 376 (I): C 178.165 178.165 176.720 1.445 RESID 376 (I): CA 62.301 62.301 63.422 -1.121 RESID 376 (I): CB 35.290 35.290 37.418 -2.128 RESID 376 (I): H 7.859 7.859 7.794 0.065 RESID 377 (Q): N 113.627 113.627 115.112 -1.485 RESID 377 (Q): HA 3.675 3.675 4.321 -0.646 RESID 377 (Q): C 176.527 176.527 177.910 -1.383 RESID 377 (Q): CA 58.008 58.008 56.846 1.162 RESID 377 (Q): CB 28.114 28.114 28.918 -0.804 RESID 377 (Q): H 7.436 7.436 7.653 -0.217 RESID 378 (Q): N 113.878 113.878 117.697 -3.819 RESID 378 (Q): HA 4.151 4.151 4.276 -0.125 RESID 378 (Q): C 176.485 176.485 177.134 -0.649 RESID 378 (Q): CA 55.275 55.275 56.162 -0.887 RESID 378 (Q): CB 29.305 29.305 29.173 0.132 RESID 378 (Q): H 6.911 6.911 7.366 -0.455 RESID 379 (L): N 120.809 120.809 119.512 1.297 RESID 379 (L): HA 4.209 4.209 4.623 -0.414 RESID 379 (L): CA 54.029 54.029 52.477 1.552 RESID 379 (L): CB 40.701 40.701 40.187 0.514 RESID 379 (L): H 7.368 7.368 7.728 -0.360 RESID 380 (P): HA 4.202 4.202 4.222 -0.020 RESID 380 (P): C 173.563 173.563 175.846 -2.283 RESID 380 (P): CA 62.226 62.226 62.655 -0.429 RESID 380 (P): CB 31.809 31.809 32.414 -0.605 RESID 381 (D): N 114.823 114.823 117.832 -3.009 RESID 381 (D): HA 4.226 4.226 4.573 -0.347 RESID 381 (D): C 176.275 176.275 175.661 0.614 RESID 381 (D): CA 56.506 56.506 54.701 1.805 RESID 381 (D): CB 41.676 41.676 41.388 0.288 RESID 381 (D): H 7.938 7.938 8.407 -0.469 RESID 382 (H): N 109.071 109.071 111.271 -2.200 RESID 382 (H): HA 5.004 5.004 4.732 0.272 RESID 382 (H): C 171.825 171.825 173.093 -1.268 RESID 382 (H): CA 54.485 54.485 54.958 -0.473 RESID 382 (H): CB 31.499 31.499 31.052 0.447 RESID 382 (H): H 6.907 6.907 7.054 -0.147 RESID 383 (F): N 118.808 118.808 121.960 -3.152 RESID 383 (F): HA 4.416 4.416 4.681 -0.265 RESID 383 (F): C 174.826 174.826 174.543 0.283 RESID 383 (F): CA 56.869 56.869 56.875 -0.006 RESID 383 (F): CB 42.487 42.487 39.584 2.902 RESID 383 (F): H 9.270 9.270 8.432 0.838 RESID 384 (G): N 109.983 109.983 111.202 -1.219 RESID 384 (G): CA 43.554 43.554 44.438 -0.884 RESID 384 (G): H 8.620 8.620 8.189 0.431 RESID 385 (P): HA 4.793 4.793 4.834 -0.041 RESID 385 (P): C 176.664 176.664 176.340 0.324 RESID 385 (P): CA 60.975 60.975 62.709 -1.734 RESID 385 (P): CB 34.365 34.365 31.984 2.381 RESID 386 (G): N 111.540 111.540 111.593 -0.053 RESID 386 (G): CA 45.305 45.305 44.406 0.899 RESID 386 (G): H 8.149 8.149 8.586 -0.437 RESID 387 (P): HA 4.560 4.560 4.785 -0.225 RESID 387 (P): C 178.960 178.960 177.150 1.810 RESID 387 (P): CA 62.677 62.677 62.083 0.594 RESID 387 (P): CB 32.718 32.718 32.413 0.305 RESID 388 (V): N 120.620 120.620 124.059 -3.439 RESID 388 (V): HA 3.408 3.408 3.656 -0.248 RESID 388 (V): C 174.968 174.968 176.891 -1.923 RESID 388 (V): CA 66.130 66.130 66.075 0.055 RESID 388 (V): CB 31.487 31.487 32.351 -0.864 RESID 388 (V): H 8.199 8.199 8.164 0.035 RESID 389 (N): N 115.337 115.337 116.543 -1.206 RESID 389 (N): HA 3.999 3.999 4.370 -0.371 RESID 389 (N): C 175.824 175.824 177.299 -1.475 RESID 389 (N): CA 57.233 57.233 56.858 0.375 RESID 389 (N): CB 37.039 37.039 37.785 -0.746 RESID 389 (N): H 8.482 8.482 8.541 -0.059 RESID 390 (V): N 120.067 120.067 119.750 0.317 RESID 390 (V): HA 3.369 3.369 3.650 -0.281 RESID 390 (V): C 177.214 177.214 177.556 -0.342 RESID 390 (V): CA 65.722 65.722 65.500 0.222 RESID 390 (V): CB 32.628 32.628 31.324 1.304 RESID 390 (V): H 6.572 6.572 7.340 -0.768 RESID 391 (V): N 119.134 119.134 119.295 -0.161 RESID 391 (V): HA 3.194 3.194 3.487 -0.293 RESID 391 (V): C 177.129 177.129 178.202 -1.073 RESID 391 (V): CA 67.411 67.411 66.582 0.829 RESID 391 (V): CB 31.914 31.914 31.387 0.527 RESID 391 (V): H 7.999 7.999 8.214 -0.215 RESID 392 (L): N 117.128 117.128 117.016 0.112 RESID 392 (L): HA 3.678 3.678 4.137 -0.459 RESID 392 (L): C 177.318 177.318 177.828 -0.510 RESID 392 (L): CA 58.536 58.536 58.232 0.304 RESID 392 (L): CB 41.671 41.671 41.102 0.569 RESID 392 (L): H 8.138 8.138 7.258 0.880 RESID 393 (R): N 116.738 116.738 119.233 -2.495 RESID 393 (R): HA 3.407 3.407 3.951 -0.544 RESID 393 (R): C 177.184 177.184 178.322 -1.138 RESID 393 (R): CA 59.816 59.816 58.678 1.138 RESID 393 (R): CB 28.695 28.695 29.500 -0.805 RESID 393 (R): H 7.198 7.198 7.523 -0.325 RESID 394 (R): N 115.560 115.560 119.233 -3.673 RESID 394 (R): HA 3.728 3.728 3.812 -0.084 RESID 394 (R): C 179.665 179.665 178.084 1.581 RESID 394 (R): CA 59.877 59.877 57.644 2.233 RESID 394 (R): CB 30.526 30.526 28.736 1.790 RESID 394 (R): H 8.108 8.108 8.002 0.106 RESID 395 (I): N 119.091 119.091 120.131 -1.040 RESID 395 (I): HA 2.757 2.757 3.910 -1.153 RESID 395 (I): C 177.187 177.187 178.127 -0.940 RESID 395 (I): CA 64.340 64.340 64.038 0.302 RESID 395 (I): CB 38.192 38.192 37.050 1.142 RESID 395 (I): H 8.059 8.059 7.231 0.828 RESID 396 (V): N 121.155 121.155 118.864 2.291 RESID 396 (V): HA 3.194 3.194 3.695 -0.501 RESID 396 (V): C 177.735 177.735 178.385 -0.650 RESID 396 (V): CA 67.929 67.929 66.654 1.275 RESID 396 (V): CB 31.160 31.160 30.592 0.568 RESID 396 (V): H 8.226 8.226 7.638 0.588 RESID 397 (Q): N 118.553 118.553 118.565 -0.012 RESID 397 (Q): HA 3.723 3.723 4.097 -0.374 RESID 397 (Q): C 177.242 177.242 178.295 -1.053 RESID 397 (Q): CA 58.448 58.448 58.762 -0.314 RESID 397 (Q): CB 29.590 29.590 27.980 1.610 RESID 397 (Q): H 8.748 8.748 8.401 0.347 RESID 398 (A): N 119.896 119.896 123.199 -3.303 RESID 398 (A): HA 4.215 4.215 4.148 0.067 RESID 398 (A): C 180.149 180.149 179.793 0.356 RESID 398 (A): CA 55.379 55.379 54.880 0.499 RESID 398 (A): CB 18.061 18.061 18.325 -0.263 RESID 398 (A): H 7.853 7.853 7.764 0.089 RESID 399 (C): N 116.259 116.259 118.041 -1.782 RESID 399 (C): HA 3.772 3.772 4.367 -0.595 RESID 399 (C): C 176.862 176.862 177.534 -0.672 RESID 399 (C): CA 65.964 65.964 62.604 3.360 RESID 399 (C): CB 27.177 27.177 27.074 0.103 RESID 399 (C): H 8.032 8.032 8.068 -0.036 RESID 400 (V): N 118.686 118.686 120.200 -1.514 RESID 400 (V): HA 3.362 3.362 3.753 -0.391 RESID 400 (V): C 178.997 178.997 177.436 1.561 RESID 400 (V): CA 67.531 67.531 67.212 0.319 RESID 400 (V): CB 31.630 31.630 31.535 0.095 RESID 400 (V): H 8.009 8.009 8.204 -0.195 RESID 401 (D): N 120.816 120.816 119.573 1.243 RESID 401 (D): HA 4.417 4.417 4.445 -0.028 RESID 401 (D): C 177.829 177.829 177.452 0.377 RESID 401 (D): CA 57.033 57.033 56.995 0.038 RESID 401 (D): CB 40.100 40.100 41.402 -1.302 RESID 401 (D): H 8.879 8.879 8.019 0.860 RESID 402 (C): N 116.191 116.191 116.895 -0.704 RESID 402 (C): HA 4.212 4.212 4.560 -0.348 RESID 402 (C): C 172.782 172.782 174.965 -2.183 RESID 402 (C): CA 60.279 60.279 57.624 2.655 RESID 402 (C): CB 28.407 28.407 27.835 0.572 RESID 402 (C): H 7.713 7.713 7.655 0.058 RESID 403 (A): N 123.018 123.018 123.910 -0.892 RESID 403 (A): HA 4.282 4.282 4.660 -0.378 RESID 403 (A): C 178.085 178.085 176.727 1.358 RESID 403 (A): CA 53.100 53.100 51.461 1.639 RESID 403 (A): CB 20.886 20.886 19.585 1.301 RESID 403 (A): H 7.418 7.418 7.452 -0.034 RESID 404 (L): N 122.923 122.923 126.124 -3.201 RESID 404 (L): HA 4.082 4.082 4.290 -0.208 RESID 404 (L): CA 57.824 57.824 55.226 2.598 RESID 404 (L): CB 42.154 42.154 41.797 0.357 RESID 404 (L): H 8.120 8.120 8.169 -0.049 RESID 405 (E): HA 4.563 4.563 4.078 0.485 RESID 405 (E): C 175.383 175.383 176.918 -1.535 RESID 405 (E): CA 54.539 54.539 56.474 -1.935 RESID 405 (E): CB 30.486 30.486 29.513 0.973 RESID 406 (T): N 123.081 123.081 116.458 6.623 RESID 406 (T): HA 3.413 3.413 4.032 -0.619 RESID 406 (T): C 174.765 174.765 176.214 -1.449 RESID 406 (T): CA 67.890 67.890 66.228 1.662 RESID 406 (T): CB 69.280 69.280 68.837 0.443 RESID 406 (T): H 8.453 8.453 8.670 -0.217 RESID 407 (K): N 117.773 117.773 120.990 -3.217 RESID 407 (K): HA 2.393 2.393 4.365 -1.972 RESID 407 (K): C 178.064 178.064 178.290 -0.226 RESID 407 (K): CA 59.647 59.647 59.461 0.186 RESID 407 (K): CB 32.572 32.572 31.333 1.239 RESID 407 (K): H 8.608 8.608 8.711 -0.103 RESID 408 (T): N 115.442 115.442 115.402 0.040 RESID 408 (T): HA 3.428 3.428 4.271 -0.843 RESID 408 (T): C 175.430 175.430 177.322 -1.892 RESID 408 (T): CA 65.482 65.482 65.837 -0.355 RESID 408 (T): CB 68.195 68.195 68.939 -0.744 RESID 408 (T): H 7.126 7.126 7.656 -0.530 RESID 409 (V): N 119.264 119.264 122.576 -3.312 RESID 409 (V): HA 3.366 3.366 4.245 -0.879 RESID 409 (V): C 177.013 177.013 178.069 -1.056 RESID 409 (V): CA 66.921 66.921 65.960 0.961 RESID 409 (V): CB 32.150 32.150 31.372 0.778 RESID 409 (V): H 6.636 6.636 7.735 -1.099 RESID 410 (F): N 118.326 118.326 120.580 -2.254 RESID 410 (F): HA 3.837 3.837 4.626 -0.789 RESID 410 (F): C 177.325 177.325 176.680 0.645 RESID 410 (F): CA 61.442 61.442 58.890 2.552 RESID 410 (F): CB 40.078 40.078 38.843 1.236 RESID 410 (F): H 8.350 8.350 8.719 -0.368 RESID 411 (G): N 102.220 102.220 106.765 -4.545 RESID 411 (G): C 174.461 174.461 175.057 -0.596 RESID 411 (G): CA 45.957 45.957 45.813 0.144 RESID 411 (G): H 7.338 7.338 7.769 -0.431 RESID 412 (Y): N 117.518 117.518 119.032 -1.514 RESID 412 (Y): HA 4.362 4.362 4.510 -0.148 RESID 412 (Y): C 176.330 176.330 175.131 1.199 RESID 412 (Y): CA 59.354 59.354 58.647 0.707 RESID 412 (Y): CB 37.731 37.731 39.270 -1.539 RESID 412 (Y): H 7.304 7.304 7.559 -0.255 RESID 413 (L): N 121.224 121.224 116.066 5.158 RESID 413 (L): HA 4.244 4.244 4.798 -0.554 RESID 413 (L): C 175.509 175.509 174.754 0.755 RESID 413 (L): CA 53.918 53.918 53.165 0.753 RESID 413 (L): CB 41.568 41.568 44.553 -2.985 RESID 413 (L): H 7.332 7.332 7.278 0.054 RESID 414 (K): N 124.753 124.753 118.956 5.797 RESID 414 (K): HA 4.492 4.492 4.550 -0.058 RESID 414 (K): CA 53.283 53.283 52.665 0.618 RESID 414 (K): CB 32.657 32.657 32.574 0.083 RESID 414 (K): H 8.571 8.571 8.144 0.427 RESID 415 (P): HA 4.293 4.293 4.621 -0.328 RESID 415 (P): C 175.988 175.988 175.791 0.197 RESID 415 (P): CA 63.828 63.828 62.809 1.019 RESID 415 (P): CB 32.447 32.447 31.804 0.643 RESID 416 (D): N 122.538 122.538 123.694 -1.156 RESID 416 (D): HA 4.593 4.593 4.788 -0.195 RESID 416 (D): C 175.522 175.522 175.558 -0.036 RESID 416 (D): CA 53.044 53.044 52.476 0.568 RESID 416 (D): CB 43.178 43.178 43.428 -0.250 RESID 416 (D): H 8.134 8.134 8.002 0.132 RESID 417 (N): N 120.148 120.148 118.088 2.060 RESID 417 (N): HA 4.706 4.706 4.884 -0.178 RESID 417 (N): C 175.776 175.776 175.146 0.630 RESID 417 (N): CA 53.105 53.105 53.306 -0.201 RESID 417 (N): CB 38.952 38.952 39.224 -0.272 RESID 417 (N): H 8.985 8.985 8.594 0.391 RESID 418 (R): N 118.912 118.912 120.267 -1.355 RESID 418 (R): HA 4.297 4.297 4.456 -0.159 RESID 418 (R): C 176.089 176.089 176.693 -0.604 RESID 418 (R): CA 56.233 56.233 54.395 1.838 RESID 418 (R): CB 31.657 31.657 30.666 0.991 RESID 418 (R): H 7.893 7.893 7.927 -0.034 RESID 419 (G): N 108.419 108.419 106.855 1.564 RESID 419 (G): C 174.846 174.846 174.802 0.044 RESID 419 (G): CA 45.932 45.932 45.295 0.637 RESID 419 (G): H 8.309 8.309 7.814 0.495 RESID 420 (G): N 108.971 108.971 108.224 0.747 RESID 420 (G): C 172.732 172.732 173.669 -0.937 RESID 420 (G): CA 43.680 43.680 45.036 -1.356 RESID 420 (G): H 8.015 8.015 8.401 -0.386 RESID 421 (E): N 116.748 116.748 119.754 -3.006 RESID 421 (E): HA 3.829 3.829 4.344 -0.515 RESID 421 (E): C 175.535 175.535 175.414 0.121 RESID 421 (E): CA 55.873 55.873 56.624 -0.751 RESID 421 (E): CB 31.224 31.224 30.763 0.461 RESID 421 (E): H 8.377 8.377 7.796 0.581 RESID 422 (V): N 119.246 119.246 120.547 -1.301 RESID 422 (V): HA 4.478 4.478 4.677 -0.199 RESID 422 (V): C 175.544 175.544 175.180 0.364 RESID 422 (V): CA 62.417 62.417 61.550 0.867 RESID 422 (V): CB 33.760 33.760 34.282 -0.522 RESID 422 (V): H 8.257 8.257 8.360 -0.103 RESID 423 (I): N 127.788 127.788 128.715 -0.927 RESID 423 (I): HA 4.316 4.316 4.368 -0.052 RESID 423 (I): C 175.218 175.218 175.266 -0.048 RESID 423 (I): CA 57.203 57.203 58.697 -1.494 RESID 423 (I): CB 37.669 37.669 38.296 -0.627 RESID 423 (I): H 8.924 8.924 8.142 0.782 RESID 424 (T): N 117.789 117.789 119.492 -1.703 RESID 424 (T): HA 5.574 5.574 5.255 0.319 RESID 424 (T): C 173.765 173.765 173.289 0.476 RESID 424 (T): CA 59.692 59.692 59.914 -0.222 RESID 424 (T): CB 72.495 72.495 70.767 1.728 RESID 424 (T): H 8.920 8.920 8.499 0.421 RESID 425 (A): N 122.011 122.011 125.832 -3.821 RESID 425 (A): HA 4.399 4.399 4.585 -0.186 RESID 425 (A): C 175.323 175.323 175.297 0.026 RESID 425 (A): CA 51.602 51.602 51.756 -0.154 RESID 425 (A): CB 23.187 23.187 21.699 1.488 RESID 425 (A): H 8.481 8.481 8.378 0.103 RESID 426 (S): N 117.354 117.354 118.926 -1.572 RESID 426 (S): HA 5.205 5.205 4.928 0.277 RESID 426 (S): C 173.809 173.809 173.695 0.114 RESID 426 (S): CA 56.733 56.733 58.964 -2.231 RESID 426 (S): CB 63.905 63.905 62.362 1.543 RESID 426 (S): H 8.928 8.928 8.585 0.343 RESID 427 (F): N 118.541 118.541 127.074 -8.533 RESID 427 (F): HA 4.682 4.682 4.606 0.076 RESID 427 (F): C 175.190 175.190 174.646 0.544 RESID 427 (F): CA 57.193 57.193 57.111 0.082 RESID 427 (F): CB 39.421 39.421 41.778 -2.357 RESID 427 (F): H 8.070 8.070 8.886 -0.816 RESID 428 (D): N 119.471 119.471 127.386 -7.915 RESID 428 (D): HA 4.300 4.300 4.012 0.288 RESID 428 (D): C 175.894 175.894 176.166 -0.272 RESID 428 (D): CA 55.753 55.753 54.569 1.184 RESID 428 (D): CB 39.298 39.298 39.646 -0.348 RESID 428 (D): H 9.523 9.523 8.864 0.659 RESID 429 (G): N 104.321 104.321 103.511 0.810 RESID 429 (G): C 173.634 173.634 174.327 -0.693 RESID 429 (G): CA 45.734 45.734 44.890 0.844 RESID 429 (G): H 8.528 8.528 8.091 0.437 RESID 430 (E): N 118.392 118.392 120.379 -1.987 RESID 430 (E): HA 4.457 4.457 4.630 -0.173 RESID 430 (E): C 174.108 174.108 175.316 -1.208 RESID 430 (E): CA 54.264 54.264 54.436 -0.172 RESID 430 (E): CB 34.191 34.191 32.163 2.029 RESID 430 (E): H 7.376 7.376 7.849 -0.473 RESID 431 (T): N 116.177 116.177 116.515 -0.338 RESID 431 (T): HA 4.285 4.285 4.214 0.071 RESID 431 (T): C 173.086 173.086 174.452 -1.366 RESID 431 (T): CA 62.344 62.344 62.433 -0.089 RESID 431 (T): CB 69.472 69.472 68.898 0.574 RESID 431 (T): H 8.245 8.245 8.443 -0.198 RESID 432 (H): N 126.549 126.549 127.085 -0.536 RESID 432 (H): HA 4.483 4.483 4.982 -0.499 RESID 432 (H): C 173.522 173.522 173.918 -0.396 RESID 432 (H): CA 54.649 54.649 54.913 -0.265 RESID 432 (H): CB 32.778 32.778 33.674 -0.896 RESID 432 (H): H 8.786 8.786 8.797 -0.011 RESID 433 (S): N 115.502 115.502 117.299 -1.797 RESID 433 (S): HA 5.766 5.766 5.868 -0.102 RESID 433 (S): C 173.435 173.435 173.642 -0.207 RESID 433 (S): CA 57.375 57.375 57.054 0.320 RESID 433 (S): CB 66.281 66.281 66.348 -0.067 RESID 433 (S): H 8.630 8.630 8.705 -0.075 RESID 434 (I): N 121.303 121.303 118.585 2.718 RESID 434 (I): HA 4.510 4.510 4.730 -0.220 RESID 434 (I): C 173.238 173.238 173.993 -0.755 RESID 434 (I): CA 59.345 59.345 59.053 0.292 RESID 434 (I): CB 43.489 43.489 40.491 2.998 RESID 434 (I): H 9.067 9.067 8.410 0.657 RESID 435 (Q): N 119.719 119.719 118.589 1.130 RESID 435 (Q): HA 4.764 4.764 5.210 -0.446 RESID 435 (Q): C 176.584 176.584 175.537 1.047 RESID 435 (Q): CA 54.171 54.171 54.536 -0.365 RESID 435 (Q): CB 30.372 30.372 32.322 -1.950 RESID 435 (Q): H 8.135 8.135 8.280 -0.145 RESID 436 (L): N 121.731 121.731 122.424 -0.693 RESID 436 (L): HA 4.161 4.161 4.900 -0.739 RESID 436 (L): CA 52.717 52.717 51.522 1.195 RESID 436 (L): CB 40.260 40.260 43.573 -3.313 RESID 436 (L): H 8.756 8.756 8.785 -0.029 RESID 437 (P): HA 4.472 4.472 4.696 -0.224 RESID 437 (P): CA 61.389 61.389 61.058 0.331 RESID 437 (P): CB 30.180 30.180 31.160 -0.980 RESID 438 (P): HA 4.117 4.117 4.611 -0.494 RESID 438 (P): C 176.051 176.051 176.579 -0.528 RESID 438 (P): CA 62.915 62.915 62.444 0.471 RESID 438 (P): CB 30.753 30.753 31.994 -1.241 RESID 439 (V): N 121.526 121.526 120.923 0.603 RESID 439 (V): HA 3.931 3.931 4.130 -0.199 RESID 439 (V): CA 61.197 61.197 60.469 0.728 RESID 439 (V): CB 34.106 34.106 33.575 0.531 RESID 439 (V): H 7.940 7.940 7.970 -0.030 RESID 440 (N): HA 4.788 4.788 4.793 -0.005 RESID 440 (N): C 174.227 174.227 173.748 0.479 RESID 440 (N): CA 52.810 52.810 53.000 -0.190 RESID 440 (N): CB 40.085 40.085 39.561 0.524 RESID 441 (S): N 111.640 111.640 114.660 -3.020 RESID 441 (S): HA 4.811 4.811 4.731 0.080 RESID 441 (S): C 173.989 173.989 174.837 -0.848 RESID 441 (S): CA 56.309 56.309 55.949 0.360 RESID 441 (S): CB 66.096 66.096 64.836 1.260 RESID 441 (S): H 7.356 7.356 7.678 -0.322 RESID 442 (A): N 126.621 126.621 128.889 -2.268 RESID 442 (A): HA 3.750 3.750 4.294 -0.544 RESID 442 (A): C 178.819 178.819 179.250 -0.431 RESID 442 (A): CA 55.781 55.781 54.689 1.092 RESID 442 (A): CB 17.984 17.984 18.664 -0.680 RESID 442 (A): H 9.007 9.007 8.965 0.042 RESID 443 (S): N 112.044 112.044 114.440 -2.396 RESID 443 (S): HA 4.024 4.024 4.275 -0.251 RESID 443 (S): C 177.346 177.346 176.225 1.121 RESID 443 (S): CA 61.536 61.536 61.533 0.002 RESID 443 (S): CB 61.888 61.888 63.279 -1.391 RESID 443 (S): H 8.535 8.535 7.898 0.637 RESID 444 (F): N 121.807 121.807 121.966 -0.159 RESID 444 (F): HA 4.197 4.197 4.362 -0.165 RESID 444 (F): C 177.999 177.999 176.663 1.336 RESID 444 (F): CA 61.065 61.065 58.984 2.081 RESID 444 (F): CB 39.127 39.127 39.109 0.018 RESID 444 (F): H 7.765 7.765 7.773 -0.008 RESID 445 (A): N 121.823 121.823 123.996 -2.173 RESID 445 (A): HA 3.808 3.808 4.095 -0.287 RESID 445 (A): C 178.449 178.449 179.334 -0.885 RESID 445 (A): CA 55.452 55.452 55.328 0.124 RESID 445 (A): CB 18.226 18.226 18.366 -0.140 RESID 445 (A): H 7.819 7.819 7.698 0.121 RESID 446 (L): N 116.706 116.706 117.843 -1.137 RESID 446 (L): HA 3.948 3.948 3.990 -0.042 RESID 446 (L): C 179.665 179.665 179.107 0.558 RESID 446 (L): CA 57.702 57.702 57.280 0.422 RESID 446 (L): CB 40.517 40.517 41.495 -0.978 RESID 446 (L): H 8.349 8.349 7.551 0.798 RESID 447 (R): N 121.262 121.262 119.347 1.915 RESID 447 (R): HA 4.037 4.037 3.972 0.065 RESID 447 (R): C 178.344 178.344 178.604 -0.260 RESID 447 (R): CA 59.089 59.089 59.262 -0.173 RESID 447 (R): CB 30.070 30.070 29.669 0.401 RESID 447 (R): H 7.861 7.861 7.530 0.331 RESID 448 (F): N 121.152 121.152 117.979 3.173 RESID 448 (F): HA 3.832 3.832 4.393 -0.561 RESID 448 (F): C 179.049 179.049 177.535 1.514 RESID 448 (F): CA 62.009 62.009 60.988 1.021 RESID 448 (F): CB 38.523 38.523 39.288 -0.765 RESID 448 (F): H 8.288 8.288 7.928 0.360 RESID 449 (L): N 119.715 119.715 115.592 4.123 RESID 449 (L): HA 3.995 3.995 4.579 -0.584 RESID 449 (L): C 178.491 178.491 178.792 -0.301 RESID 449 (L): CA 57.757 57.757 57.327 0.430 RESID 449 (L): CB 41.865 41.865 40.696 1.169 RESID 449 (L): H 8.304 8.304 7.754 0.550 RESID 450 (E): N 122.098 122.098 121.934 0.164 RESID 450 (E): HA 3.943 3.943 4.040 -0.097 RESID 450 (E): C 179.460 179.460 178.846 0.614 RESID 450 (E): CA 59.762 59.762 60.049 -0.287 RESID 450 (E): CB 29.477 29.477 29.463 0.014 RESID 450 (E): H 8.488 8.488 8.154 0.334 RESID 451 (N): N 118.672 118.672 117.951 0.721 RESID 451 (N): HA 4.322 4.322 4.477 -0.155 RESID 451 (N): C 177.302 177.302 176.733 0.569 RESID 451 (N): CA 56.468 56.468 56.156 0.312 RESID 451 (N): CB 38.152 38.152 38.763 -0.611 RESID 451 (N): H 7.901 7.901 8.249 -0.348 RESID 452 (F): N 123.458 123.458 121.694 1.764 RESID 452 (F): HA 4.230 4.230 4.360 -0.130 RESID 452 (F): C 177.395 177.395 177.332 0.063 RESID 452 (F): CA 60.047 60.047 61.187 -1.140 RESID 452 (F): CB 39.763 39.763 39.117 0.646 RESID 452 (F): H 8.269 8.269 7.751 0.518 RESID 453 (C): N 115.813 115.813 117.552 -1.739 RESID 453 (C): HA 3.728 3.728 3.836 -0.108 RESID 453 (C): C 176.686 176.686 176.377 0.309 RESID 453 (C): CA 63.924 63.924 63.553 0.371 RESID 453 (C): CB 26.763 26.763 27.468 -0.705 RESID 453 (C): H 8.772 8.772 8.370 0.402 RESID 454 (H): N 118.967 118.967 119.442 -0.475 RESID 454 (H): HA 4.371 4.371 4.322 0.049 RESID 454 (H): C 179.794 179.794 177.008 2.786 RESID 454 (H): CA 59.346 59.346 59.374 -0.028 RESID 454 (H): CB 28.410 28.410 29.718 -1.308 RESID 454 (H): H 8.104 8.104 7.938 0.166 RESID 455 (S): N 119.235 119.235 115.295 3.940 RESID 455 (S): C 173.964 173.964 175.080 -1.116 RESID 455 (S): CB 62.099 62.099 62.889 -0.790 RESID 455 (S): H 8.061 8.061 7.592 0.469 RESID 456 (L): N 117.677 117.677 117.120 0.557 RESID 456 (L): HA 3.668 3.668 3.496 0.172 RESID 456 (L): C 175.180 175.180 176.649 -1.469 RESID 456 (L): CA 54.884 54.884 54.787 0.097 RESID 456 (L): CB 42.982 42.982 41.606 1.375 RESID 456 (L): H 7.059 7.059 6.882 0.177 RESID 457 (Q): N 113.249 113.249 111.359 1.890 RESID 457 (Q): HA 3.794 3.794 3.818 -0.024 RESID 457 (Q): C 174.008 174.008 174.751 -0.743 RESID 457 (Q): CA 56.859 56.859 56.891 -0.032 RESID 457 (Q): CB 26.526 26.526 26.063 0.463 RESID 457 (Q): H 7.571 7.571 7.565 0.006 RESID 458 (C): N 114.503 114.503 116.917 -2.414 RESID 458 (C): HA 4.775 4.775 4.761 0.014 RESID 458 (C): C 174.218 174.218 173.822 0.396 RESID 458 (C): CA 54.632 54.632 57.442 -2.810 RESID 458 (C): CB 28.596 28.596 29.715 -1.119 RESID 458 (C): H 8.131 8.131 7.627 0.504 RESID 459 (D): N 118.622 118.622 121.739 -3.117 RESID 459 (D): HA 4.212 4.212 4.633 -0.421 RESID 459 (D): C 175.727 175.727 174.963 0.764 RESID 459 (D): CA 56.014 56.014 53.719 2.295 RESID 459 (D): CB 41.918 41.918 43.202 -1.284 RESID 459 (D): H 8.280 8.280 8.182 0.098 RESID 460 (N): N 116.738 116.738 116.123 0.615 RESID 460 (N): HA 4.657 4.657 4.405 0.252 RESID 460 (N): C 173.921 173.921 175.311 -1.390 RESID 460 (N): CA 53.453 53.453 54.550 -1.097 RESID 460 (N): CB 38.186 38.186 37.789 0.397 RESID 460 (N): H 8.851 8.851 8.873 -0.022 RESID 461 (L): N 118.177 118.177 118.119 0.058 RESID 461 (L): HA 4.172 4.172 4.633 -0.461 RESID 461 (L): C 174.707 174.707 175.560 -0.853 RESID 461 (L): CA 57.495 57.495 56.122 1.373 RESID 461 (L): CB 44.484 44.484 42.759 1.725 RESID 461 (L): H 7.823 7.823 8.238 -0.415 RESID 462 (L): N 112.916 112.916 110.545 2.371 RESID 462 (L): HA 5.754 5.754 5.340 0.414 RESID 462 (L): C 177.350 177.350 174.626 2.724 RESID 462 (L): CA 52.335 52.335 53.142 -0.807 RESID 462 (L): CB 44.914 44.914 45.565 -0.651 RESID 462 (L): H 7.537 7.537 7.310 0.227 RESID 463 (S): N 113.745 113.745 112.322 1.423 RESID 463 (S): HA 4.683 4.683 4.737 -0.054 RESID 463 (S): C 173.358 173.358 174.913 -1.555 RESID 463 (S): CA 56.643 56.643 57.802 -1.159 RESID 463 (S): CB 65.490 65.490 66.629 -1.139 RESID 463 (S): H 8.533 8.533 8.297 0.235 RESID 464 (S): N 120.184 120.184 119.059 1.125 RESID 464 (S): HA 4.915 4.915 4.502 0.413 RESID 464 (S): C 173.149 173.149 173.982 -0.833 RESID 464 (S): CA 59.481 59.481 59.962 -0.480 RESID 464 (S): CB 63.716 63.716 63.243 0.473 RESID 464 (S): H 8.763 8.763 8.807 -0.044 RESID 465 (Q): N 121.923 121.923 116.920 5.003 RESID 465 (Q): HA 4.516 4.516 4.902 -0.386 RESID 465 (Q): CA 52.438 52.438 52.685 -0.247 RESID 465 (Q): CB 29.992 29.992 30.029 -0.037 RESID 465 (Q): H 8.197 8.197 7.793 0.404 RESID 466 (P): HA 3.153 3.153 4.253 -1.100 RESID 466 (P): C 176.898 176.898 176.624 0.274 RESID 466 (P): CA 62.110 62.110 62.396 -0.286 RESID 466 (P): CB 31.890 31.890 32.251 -0.361 RESID 467 (F): N 120.533 120.533 118.730 1.803 RESID 467 (F): HA 4.175 4.175 4.437 -0.262 RESID 467 (F): C 175.453 175.453 176.925 -1.472 RESID 467 (F): CA 58.881 58.881 59.148 -0.267 RESID 467 (F): CB 39.737 39.737 38.714 1.023 RESID 467 (F): H 8.466 8.466 8.443 0.023 N HA C CA CB H RESID 353 (M): 1.309 -0.707 ----- -1.704 -0.967 0.346 RESID 354 (M): ----- -0.229 1.739 1.765 -1.679 ----- RESID 355 (S): 4.320 -0.166 -0.330 1.088 -0.201 -0.178 RESID 356 (T): 1.519 -0.458 -0.491 -0.524 0.724 -0.256 RESID 357 (V): -0.643 -0.161 -2.125 0.576 0.428 -0.264 RESID 358 (C): 3.809 -0.066 -1.249 0.290 -0.191 -0.992 RESID 359 (V): 2.894 -0.508 -0.079 1.522 1.518 -0.276 RESID 360 (Y): 3.794 -0.219 -0.992 2.160 1.297 0.719 RESID 361 (V): -5.513 0.490 -0.770 -2.046 3.734 0.270 RESID 362 (N): -0.232 -0.876 -0.959 -0.520 -2.389 0.919 RESID 363 (K): -2.031 -0.360 -0.775 -0.199 -0.228 0.295 RESID 364 (H): -2.641 0.223 -1.067 -2.390 -0.131 -0.217 RESID 365 (G): -0.394 ----- 8.844 -0.151 ----- -0.593 RESID 366 (N): -0.868 -0.068 0.809 0.482 -2.352 0.095 RESID 367 (F): 3.362 -0.052 -0.024 -2.936 -0.695 -0.227 RESID 368 (G): 0.620 ----- ----- 0.604 ----- -0.323 RESID 369 (P): ----- -0.382 0.968 0.510 1.012 ----- RESID 370 (H): -2.430 0.403 1.407 -2.548 2.656 1.158 RESID 371 (L): 1.091 0.131 -1.333 -0.259 0.844 -1.241 RESID 372 (D): -2.199 -0.088 ----- -1.577 -1.175 0.506 RESID 373 (P): ----- -0.420 0.732 0.680 1.089 ----- RESID 374 (K): -4.284 -0.365 -0.031 0.581 -0.424 0.001 RESID 375 (R): -4.666 0.008 0.948 -1.178 0.561 -1.208 RESID 376 (I): 5.087 -0.365 1.445 -1.121 -2.128 0.065 RESID 377 (Q): -1.485 -0.646 -1.383 1.162 -0.804 -0.217 RESID 378 (Q): -3.819 -0.125 -0.649 -0.887 0.132 -0.455 RESID 379 (L): 1.297 -0.414 ----- 1.552 0.514 -0.360 RESID 380 (P): ----- -0.020 -2.283 -0.429 -0.605 ----- RESID 381 (D): -3.009 -0.347 0.614 1.805 0.288 -0.469 RESID 382 (H): -2.200 0.272 -1.268 -0.473 0.447 -0.147 RESID 383 (F): -3.152 -0.265 0.283 -0.006 2.902 0.838 RESID 384 (G): -1.219 ----- ----- -0.884 ----- 0.431 RESID 385 (P): ----- -0.041 0.324 -1.734 2.381 ----- RESID 386 (G): -0.053 ----- ----- 0.899 ----- -0.437 RESID 387 (P): ----- -0.225 1.810 0.594 0.305 ----- RESID 388 (V): -3.439 -0.248 -1.923 0.055 -0.864 0.035 RESID 389 (N): -1.206 -0.371 -1.475 0.375 -0.746 -0.059 RESID 390 (V): 0.317 -0.281 -0.342 0.222 1.304 -0.768 RESID 391 (V): -0.161 -0.293 -1.073 0.829 0.527 -0.215 RESID 392 (L): 0.112 -0.459 -0.510 0.304 0.569 0.880 RESID 393 (R): -2.495 -0.544 -1.138 1.138 -0.805 -0.325 RESID 394 (R): -3.673 -0.084 1.581 2.233 1.790 0.106 RESID 395 (I): -1.040 -1.153 -0.940 0.302 1.142 0.828 RESID 396 (V): 2.291 -0.501 -0.650 1.275 0.568 0.588 RESID 397 (Q): -0.012 -0.374 -1.053 -0.314 1.610 0.347 RESID 398 (A): -3.303 0.067 0.356 0.499 -0.263 0.089 RESID 399 (C): -1.782 -0.595 -0.672 3.360 0.103 -0.036 RESID 400 (V): -1.514 -0.391 1.561 0.319 0.095 -0.195 RESID 401 (D): 1.243 -0.028 0.377 0.038 -1.302 0.860 RESID 402 (C): -0.704 -0.348 -2.183 2.655 0.572 0.058 RESID 403 (A): -0.892 -0.378 1.358 1.639 1.301 -0.034 RESID 404 (L): -3.201 -0.208 ----- 2.598 0.357 -0.049 RESID 405 (E): ----- 0.485 -1.535 -1.935 0.973 ----- RESID 406 (T): 6.623 -0.619 -1.449 1.662 0.443 -0.217 RESID 407 (K): -3.217 -1.972 -0.226 0.186 1.239 -0.103 RESID 408 (T): 0.040 -0.843 -1.892 -0.355 -0.744 -0.530 RESID 409 (V): -3.312 -0.879 -1.056 0.961 0.778 -1.099 RESID 410 (F): -2.254 -0.789 0.645 2.552 1.236 -0.368 RESID 411 (G): -4.545 ----- -0.596 0.144 ----- -0.431 RESID 412 (Y): -1.514 -0.148 1.199 0.707 -1.539 -0.255 RESID 413 (L): 5.158 -0.554 0.755 0.753 -2.985 0.054 RESID 414 (K): 5.797 -0.058 ----- 0.618 0.083 0.427 RESID 415 (P): ----- -0.328 0.197 1.019 0.643 ----- RESID 416 (D): -1.156 -0.195 -0.036 0.568 -0.250 0.132 RESID 417 (N): 2.060 -0.178 0.630 -0.201 -0.272 0.391 RESID 418 (R): -1.355 -0.159 -0.604 1.838 0.991 -0.034 RESID 419 (G): 1.564 ----- 0.044 0.637 ----- 0.495 RESID 420 (G): 0.747 ----- -0.937 -1.356 ----- -0.386 RESID 421 (E): -3.006 -0.515 0.121 -0.751 0.461 0.581 RESID 422 (V): -1.301 -0.199 0.364 0.867 -0.522 -0.103 RESID 423 (I): -0.927 -0.052 -0.048 -1.494 -0.627 0.782 RESID 424 (T): -1.703 0.319 0.476 -0.222 1.728 0.421 RESID 425 (A): -3.821 -0.186 0.026 -0.154 1.488 0.103 RESID 426 (S): -1.572 0.277 0.114 -2.231 1.543 0.343 RESID 427 (F): -8.533 0.076 0.544 0.082 -2.357 -0.816 RESID 428 (D): -7.915 0.288 -0.272 1.184 -0.348 0.659 RESID 429 (G): 0.810 ----- -0.693 0.844 ----- 0.437 RESID 430 (E): -1.987 -0.173 -1.208 -0.172 2.029 -0.473 RESID 431 (T): -0.338 0.071 -1.366 -0.089 0.574 -0.198 RESID 432 (H): -0.536 -0.499 -0.396 -0.265 -0.896 -0.011 RESID 433 (S): -1.797 -0.102 -0.207 0.320 -0.067 -0.075 RESID 434 (I): 2.718 -0.220 -0.755 0.292 2.998 0.657 RESID 435 (Q): 1.130 -0.446 1.047 -0.365 -1.950 -0.145 RESID 436 (L): -0.693 -0.739 ----- 1.195 -3.313 -0.029 RESID 437 (P): ----- -0.224 ----- 0.331 -0.980 ----- RESID 438 (P): ----- -0.494 -0.528 0.471 -1.241 ----- RESID 439 (V): 0.603 -0.199 ----- 0.728 0.531 -0.030 RESID 440 (N): ----- -0.005 0.479 -0.190 0.524 ----- RESID 441 (S): -3.020 0.080 -0.848 0.360 1.260 -0.322 RESID 442 (A): -2.268 -0.544 -0.431 1.092 -0.680 0.042 RESID 443 (S): -2.396 -0.251 1.121 0.002 -1.391 0.637 RESID 444 (F): -0.159 -0.165 1.336 2.081 0.018 -0.008 RESID 445 (A): -2.173 -0.287 -0.885 0.124 -0.140 0.121 RESID 446 (L): -1.137 -0.042 0.558 0.422 -0.978 0.798 RESID 447 (R): 1.915 0.065 -0.260 -0.173 0.401 0.331 RESID 448 (F): 3.173 -0.561 1.514 1.021 -0.765 0.360 RESID 449 (L): 4.123 -0.584 -0.301 0.430 1.169 0.550 RESID 450 (E): 0.164 -0.097 0.614 -0.287 0.014 0.334 RESID 451 (N): 0.721 -0.155 0.569 0.312 -0.611 -0.348 RESID 452 (F): 1.764 -0.130 0.063 -1.140 0.646 0.518 RESID 453 (C): -1.739 -0.108 0.309 0.371 -0.705 0.402 RESID 454 (H): -0.475 0.049 2.786 -0.028 -1.308 0.166 RESID 455 (S): 3.940 ----- -1.116 ----- -0.790 0.469 RESID 456 (L): 0.557 0.172 -1.469 0.097 1.375 0.177 RESID 457 (Q): 1.890 -0.024 -0.743 -0.032 0.463 0.006 RESID 458 (C): -2.414 0.014 0.396 -2.810 -1.119 0.504 RESID 459 (D): -3.117 -0.421 0.764 2.295 -1.284 0.098 RESID 460 (N): 0.615 0.252 -1.390 -1.097 0.397 -0.022 RESID 461 (L): 0.058 -0.461 -0.853 1.373 1.725 -0.415 RESID 462 (L): 2.371 0.414 2.724 -0.807 -0.651 0.227 RESID 463 (S): 1.423 -0.054 -1.555 -1.159 -1.139 0.235 RESID 464 (S): 1.125 0.413 -0.833 -0.480 0.473 -0.044 RESID 465 (Q): 5.003 -0.386 ----- -0.247 -0.037 0.404 RESID 466 (P): ----- -1.100 0.274 -0.286 -0.361 ----- RESID 467 (F): 1.803 -0.262 -1.472 -0.267 1.023 0.023 DATA CS_STAT_INFO N RMS: 2.769 ppm Count: 103 Average Difference: 0.424 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 123 Average Difference: 0.227 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.366 ppm Count: 104 Average Difference: 0.087 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 115 Average Difference: -0.192 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 108 Average Difference: -0.109 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 103 Average Difference: -0.052 +/- 0.467 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.776 -0.253 RESID 352 (H): C 175.278 175.278 174.158 1.120 RESID 352 (H): CA 56.560 56.560 55.502 1.058 RESID 352 (H): CB 30.832 30.832 31.530 -0.698 RESID 353 (M): N 121.809 121.809 123.845 -2.036 RESID 353 (M): HA 3.712 3.712 4.552 -0.840 RESID 353 (M): CA 55.533 55.533 54.976 0.557 RESID 353 (M): CB 32.769 32.769 33.404 -0.635 RESID 353 (M): H 8.237 8.237 8.444 -0.207 RESID 354 (M): HA 4.566 4.566 4.800 -0.234 RESID 354 (M): C 176.111 176.111 175.840 0.271 RESID 354 (M): CA 55.274 55.274 55.099 0.175 RESID 354 (M): CB 32.729 32.729 32.638 0.091 RESID 355 (S): N 118.671 118.671 115.261 3.410 RESID 355 (S): HA 4.464 4.464 4.584 -0.120 RESID 355 (S): C 173.575 173.575 174.025 -0.450 RESID 355 (S): CA 58.925 58.925 58.533 0.392 RESID 355 (S): CB 64.029 64.029 63.861 0.168 RESID 355 (S): H 8.302 8.302 8.214 0.088 RESID 356 (T): N 115.456 115.456 111.460 3.996 RESID 356 (T): HA 4.834 4.834 5.183 -0.349 RESID 356 (T): C 173.087 173.087 173.445 -0.358 RESID 356 (T): CA 60.303 60.303 60.615 -0.312 RESID 356 (T): CB 72.009 72.009 71.347 0.662 RESID 356 (T): H 8.011 8.011 8.232 -0.221 RESID 357 (V): N 117.923 117.923 119.063 -1.140 RESID 357 (V): HA 4.481 4.481 4.736 -0.255 RESID 357 (V): C 171.401 171.401 173.678 -2.277 RESID 357 (V): CA 60.284 60.284 59.620 0.664 RESID 357 (V): CB 35.849 35.849 35.997 -0.148 RESID 357 (V): H 8.562 8.562 8.796 -0.234 RESID 358 (C): N 125.284 125.284 119.417 5.867 RESID 358 (C): HA 4.976 4.976 5.214 -0.238 RESID 358 (C): C 172.572 172.572 174.703 -2.131 RESID 358 (C): CA 57.114 57.114 57.308 -0.194 RESID 358 (C): CB 29.140 29.140 29.088 0.052 RESID 358 (C): H 7.865 7.865 8.776 -0.911 RESID 359 (V): N 125.792 125.792 119.115 6.677 RESID 359 (V): HA 4.355 4.355 4.927 -0.572 RESID 359 (V): C 173.812 173.812 174.285 -0.473 RESID 359 (V): CA 60.846 60.846 59.435 1.411 RESID 359 (V): CB 35.405 35.405 33.839 1.566 RESID 359 (V): H 8.481 8.481 8.764 -0.283 RESID 360 (Y): N 127.355 127.355 123.941 3.414 RESID 360 (Y): HA 4.629 4.629 4.845 -0.216 RESID 360 (Y): C 174.724 174.724 175.914 -1.190 RESID 360 (Y): CA 58.565 58.565 56.564 2.001 RESID 360 (Y): CB 40.074 40.074 39.113 0.961 RESID 360 (Y): H 9.475 9.475 8.607 0.868 RESID 361 (V): N 120.276 120.276 126.901 -6.625 RESID 361 (V): HA 4.631 4.631 4.193 0.438 RESID 361 (V): C 175.388 175.388 175.875 -0.487 RESID 361 (V): CA 60.913 60.913 62.624 -1.711 RESID 361 (V): CB 34.079 34.079 30.375 3.704 RESID 361 (V): H 7.988 7.988 7.882 0.106 RESID 362 (N): N 126.964 126.964 127.155 -0.191 RESID 362 (N): HA 4.017 4.017 4.916 -0.899 RESID 362 (N): C 175.159 175.159 175.984 -0.825 RESID 362 (N): CA 51.243 51.243 51.629 -0.386 RESID 362 (N): CB 36.264 36.264 38.828 -2.564 RESID 362 (N): H 9.161 9.161 8.188 0.973 RESID 363 (K): N 123.352 123.352 126.103 -2.751 RESID 363 (K): HA 3.870 3.870 4.273 -0.403 RESID 363 (K): C 176.047 176.047 176.623 -0.576 RESID 363 (K): CA 57.107 57.107 57.306 -0.199 RESID 363 (K): CB 31.373 31.373 31.614 -0.241 RESID 363 (K): H 8.314 8.314 8.408 -0.094 RESID 364 (H): N 116.075 116.075 118.358 -2.283 RESID 364 (H): HA 4.689 4.689 4.556 0.133 RESID 364 (H): C 174.715 174.715 175.481 -0.766 RESID 364 (H): CA 55.012 55.012 56.627 -1.615 RESID 364 (H): CB 29.891 29.891 30.468 -0.577 RESID 364 (H): H 7.570 7.570 7.851 -0.281 RESID 365 (G): N 108.156 108.156 108.733 -0.577 RESID 365 (G): C 182.453 182.453 173.412 9.041 RESID 365 (G): CA 44.529 44.529 44.456 0.073 RESID 365 (G): H 6.994 6.994 7.368 -0.374 RESID 366 (N): N 116.480 116.480 118.089 -1.609 RESID 366 (N): HA 4.346 4.346 4.261 0.085 RESID 366 (N): C 175.230 175.230 175.144 0.086 RESID 366 (N): CA 52.012 52.012 52.032 -0.020 RESID 366 (N): CB 38.691 38.691 40.063 -1.372 RESID 366 (N): H 7.784 7.784 7.847 -0.063 RESID 367 (F): N 122.388 122.388 120.656 1.732 RESID 367 (F): HA 4.516 4.516 4.389 0.127 RESID 367 (F): C 175.900 175.900 176.036 -0.136 RESID 367 (F): CA 56.533 56.533 59.271 -2.738 RESID 367 (F): CB 38.597 38.597 39.452 -0.855 RESID 367 (F): H 8.008 8.008 8.148 -0.140 RESID 368 (G): N 104.827 104.827 104.893 -0.066 RESID 368 (G): CA 45.856 45.856 45.594 0.262 RESID 368 (G): H 7.876 7.876 7.751 0.125 RESID 369 (P): HA 4.287 4.287 4.523 -0.236 RESID 369 (P): C 177.708 177.708 176.892 0.816 RESID 369 (P): CA 63.706 63.706 64.023 -0.317 RESID 369 (P): CB 32.371 32.371 31.837 0.534 RESID 370 (H): N 115.028 115.028 115.832 -0.804 RESID 370 (H): HA 4.824 4.824 4.461 0.363 RESID 370 (H): C 176.449 176.449 174.793 1.656 RESID 370 (H): CA 56.534 56.534 56.387 0.147 RESID 370 (H): CB 32.481 32.481 28.915 3.567 RESID 370 (H): H 9.004 9.004 8.342 0.662 RESID 371 (L): N 118.831 118.831 119.724 -0.893 RESID 371 (L): HA 4.600 4.600 4.231 0.369 RESID 371 (L): C 174.200 174.200 176.159 -1.959 RESID 371 (L): CA 53.438 53.438 53.289 0.149 RESID 371 (L): CB 44.013 44.013 42.514 1.499 RESID 371 (L): H 6.418 6.418 7.326 -0.908 RESID 372 (D): N 121.305 121.305 124.179 -2.874 RESID 372 (D): HA 4.542 4.542 4.533 0.009 RESID 372 (D): CA 50.994 50.994 52.997 -2.003 RESID 372 (D): CB 42.051 42.051 42.741 -0.690 RESID 372 (D): H 8.647 8.647 8.122 0.525 RESID 373 (P): HA 3.676 3.676 3.944 -0.268 RESID 373 (P): C 178.307 178.307 177.412 0.895 RESID 373 (P): CA 65.051 65.051 64.417 0.634 RESID 373 (P): CB 32.584 32.584 31.432 1.152 RESID 374 (K): N 114.433 114.433 118.577 -4.144 RESID 374 (K): HA 3.876 3.876 4.196 -0.320 RESID 374 (K): C 179.536 179.536 179.053 0.483 RESID 374 (K): CA 58.895 58.895 58.453 0.442 RESID 374 (K): CB 31.988 31.988 32.279 -0.291 RESID 374 (K): H 7.822 7.822 7.638 0.184 RESID 375 (R): N 116.776 116.776 120.607 -3.831 RESID 375 (R): HA 4.071 4.071 4.080 -0.010 RESID 375 (R): C 179.533 179.533 178.739 0.794 RESID 375 (R): CA 58.171 58.171 59.270 -1.099 RESID 375 (R): CB 30.703 30.703 30.166 0.536 RESID 375 (R): H 6.934 6.934 8.034 -1.100 RESID 376 (I): N 122.312 122.312 117.304 5.008 RESID 376 (I): HA 3.608 3.608 3.923 -0.315 RESID 376 (I): C 178.165 178.165 176.717 1.448 RESID 376 (I): CA 62.301 62.301 62.902 -0.601 RESID 376 (I): CB 35.290 35.290 37.418 -2.128 RESID 376 (I): H 7.859 7.859 7.936 -0.077 RESID 377 (Q): N 113.627 113.627 115.283 -1.656 RESID 377 (Q): HA 3.675 3.675 4.312 -0.637 RESID 377 (Q): C 176.527 176.527 178.398 -1.871 RESID 377 (Q): CA 58.008 58.008 56.957 1.051 RESID 377 (Q): CB 28.114 28.114 28.884 -0.770 RESID 377 (Q): H 7.436 7.436 7.420 0.016 RESID 378 (Q): N 113.878 113.878 118.227 -4.349 RESID 378 (Q): HA 4.151 4.151 4.198 -0.047 RESID 378 (Q): C 176.485 176.485 177.103 -0.618 RESID 378 (Q): CA 55.275 55.275 56.421 -1.146 RESID 378 (Q): CB 29.305 29.305 28.989 0.316 RESID 378 (Q): H 6.911 6.911 7.514 -0.603 RESID 379 (L): N 120.809 120.809 118.978 1.831 RESID 379 (L): HA 4.209 4.209 4.674 -0.465 RESID 379 (L): CA 54.029 54.029 52.436 1.593 RESID 379 (L): CB 40.701 40.701 40.370 0.331 RESID 379 (L): H 7.368 7.368 7.634 -0.266 RESID 380 (P): HA 4.202 4.202 4.271 -0.069 RESID 380 (P): C 173.563 173.563 175.996 -2.433 RESID 380 (P): CA 62.226 62.226 62.334 -0.108 RESID 380 (P): CB 31.809 31.809 32.548 -0.739 RESID 381 (D): N 114.823 114.823 116.645 -1.822 RESID 381 (D): HA 4.226 4.226 4.406 -0.180 RESID 381 (D): C 176.275 176.275 175.570 0.705 RESID 381 (D): CA 56.506 56.506 55.387 1.119 RESID 381 (D): CB 41.676 41.676 41.489 0.187 RESID 381 (D): H 7.938 7.938 8.374 -0.436 RESID 382 (H): N 109.071 109.071 110.880 -1.809 RESID 382 (H): HA 5.004 5.004 4.630 0.374 RESID 382 (H): C 171.825 171.825 173.096 -1.271 RESID 382 (H): CA 54.485 54.485 54.901 -0.416 RESID 382 (H): CB 31.499 31.499 30.595 0.904 RESID 382 (H): H 6.907 6.907 7.060 -0.153 RESID 383 (F): N 118.808 118.808 121.805 -2.997 RESID 383 (F): HA 4.416 4.416 4.622 -0.206 RESID 383 (F): C 174.826 174.826 174.371 0.455 RESID 383 (F): CA 56.869 56.869 56.760 0.109 RESID 383 (F): CB 42.487 42.487 39.433 3.054 RESID 383 (F): H 9.270 9.270 8.403 0.867 RESID 384 (G): N 109.983 109.983 110.647 -0.664 RESID 384 (G): CA 43.554 43.554 44.457 -0.903 RESID 384 (G): H 8.620 8.620 7.994 0.626 RESID 385 (P): HA 4.793 4.793 4.984 -0.191 RESID 385 (P): C 176.664 176.664 176.101 0.563 RESID 385 (P): CA 60.975 60.975 62.296 -1.321 RESID 385 (P): CB 34.365 34.365 32.425 1.940 RESID 386 (G): N 111.540 111.540 111.290 0.250 RESID 386 (G): CA 45.305 45.305 44.447 0.858 RESID 386 (G): H 8.149 8.149 8.492 -0.343 RESID 387 (P): HA 4.560 4.560 4.821 -0.261 RESID 387 (P): C 178.960 178.960 177.531 1.429 RESID 387 (P): CA 62.677 62.677 61.909 0.768 RESID 387 (P): CB 32.718 32.718 32.886 -0.168 RESID 388 (V): N 120.620 120.620 123.410 -2.790 RESID 388 (V): HA 3.408 3.408 3.632 -0.224 RESID 388 (V): C 174.968 174.968 176.625 -1.657 RESID 388 (V): CA 66.130 66.130 66.671 -0.541 RESID 388 (V): CB 31.487 31.487 32.180 -0.693 RESID 388 (V): H 8.199 8.199 8.259 -0.060 RESID 389 (N): N 115.337 115.337 115.071 0.266 RESID 389 (N): HA 3.999 3.999 4.354 -0.355 RESID 389 (N): C 175.824 175.824 177.075 -1.251 RESID 389 (N): CA 57.233 57.233 55.641 1.592 RESID 389 (N): CB 37.039 37.039 36.949 0.090 RESID 389 (N): H 8.482 8.482 8.618 -0.136 RESID 390 (V): N 120.067 120.067 120.659 -0.592 RESID 390 (V): HA 3.369 3.369 3.718 -0.349 RESID 390 (V): C 177.214 177.214 177.602 -0.388 RESID 390 (V): CA 65.722 65.722 65.239 0.483 RESID 390 (V): CB 32.628 32.628 31.384 1.244 RESID 390 (V): H 6.572 6.572 7.238 -0.666 RESID 391 (V): N 119.134 119.134 119.469 -0.335 RESID 391 (V): HA 3.194 3.194 3.474 -0.280 RESID 391 (V): C 177.129 177.129 178.246 -1.117 RESID 391 (V): CA 67.411 67.411 66.573 0.838 RESID 391 (V): CB 31.914 31.914 31.459 0.455 RESID 391 (V): H 7.999 7.999 8.166 -0.167 RESID 392 (L): N 117.128 117.128 116.533 0.595 RESID 392 (L): HA 3.678 3.678 4.147 -0.469 RESID 392 (L): C 177.318 177.318 177.784 -0.466 RESID 392 (L): CA 58.536 58.536 58.153 0.383 RESID 392 (L): CB 41.671 41.671 40.734 0.937 RESID 392 (L): H 8.138 8.138 7.443 0.695 RESID 393 (R): N 116.738 116.738 118.494 -1.756 RESID 393 (R): HA 3.407 3.407 3.870 -0.463 RESID 393 (R): C 177.184 177.184 178.046 -0.862 RESID 393 (R): CA 59.816 59.816 58.910 0.906 RESID 393 (R): CB 28.695 28.695 29.566 -0.871 RESID 393 (R): H 7.198 7.198 7.255 -0.057 RESID 394 (R): N 115.560 115.560 118.345 -2.785 RESID 394 (R): HA 3.728 3.728 3.872 -0.144 RESID 394 (R): C 179.665 179.665 178.014 1.651 RESID 394 (R): CA 59.877 59.877 57.562 2.315 RESID 394 (R): CB 30.526 30.526 28.896 1.629 RESID 394 (R): H 8.108 8.108 7.772 0.336 RESID 395 (I): N 119.091 119.091 119.190 -0.099 RESID 395 (I): HA 2.757 2.757 3.968 -1.211 RESID 395 (I): C 177.187 177.187 178.054 -0.867 RESID 395 (I): CA 64.340 64.340 63.209 1.131 RESID 395 (I): CB 38.192 38.192 37.067 1.125 RESID 395 (I): H 8.059 8.059 7.081 0.978 RESID 396 (V): N 121.155 121.155 119.367 1.788 RESID 396 (V): HA 3.194 3.194 3.724 -0.530 RESID 396 (V): C 177.735 177.735 178.196 -0.461 RESID 396 (V): CA 67.929 67.929 67.486 0.443 RESID 396 (V): CB 31.160 31.160 31.235 -0.075 RESID 396 (V): H 8.226 8.226 7.639 0.587 RESID 397 (Q): N 118.553 118.553 118.235 0.318 RESID 397 (Q): HA 3.723 3.723 4.060 -0.337 RESID 397 (Q): C 177.242 177.242 178.182 -0.940 RESID 397 (Q): CA 58.448 58.448 58.844 -0.396 RESID 397 (Q): CB 29.590 29.590 28.094 1.496 RESID 397 (Q): H 8.748 8.748 8.318 0.430 RESID 398 (A): N 119.896 119.896 123.461 -3.565 RESID 398 (A): HA 4.215 4.215 4.168 0.047 RESID 398 (A): C 180.149 180.149 179.428 0.721 RESID 398 (A): CA 55.379 55.379 54.815 0.564 RESID 398 (A): CB 18.061 18.061 18.423 -0.362 RESID 398 (A): H 7.853 7.853 7.666 0.187 RESID 399 (C): N 116.259 116.259 115.721 0.538 RESID 399 (C): HA 3.772 3.772 4.223 -0.451 RESID 399 (C): C 176.862 176.862 176.334 0.528 RESID 399 (C): CA 65.964 65.964 63.728 2.236 RESID 399 (C): CB 27.177 27.177 27.277 -0.100 RESID 399 (C): H 8.032 8.032 7.968 0.064 RESID 400 (V): N 118.686 118.686 118.452 0.234 RESID 400 (V): HA 3.362 3.362 3.886 -0.524 RESID 400 (V): C 178.997 178.997 178.201 0.796 RESID 400 (V): CA 67.531 67.531 66.099 1.432 RESID 400 (V): CB 31.630 31.630 32.051 -0.421 RESID 400 (V): H 8.009 8.009 7.805 0.204 RESID 401 (D): N 120.816 120.816 121.115 -0.299 RESID 401 (D): HA 4.417 4.417 4.492 -0.075 RESID 401 (D): C 177.829 177.829 177.300 0.529 RESID 401 (D): CA 57.033 57.033 57.141 -0.108 RESID 401 (D): CB 40.100 40.100 41.284 -1.184 RESID 401 (D): H 8.879 8.879 8.148 0.731 RESID 402 (C): N 116.191 116.191 118.145 -1.954 RESID 402 (C): HA 4.212 4.212 4.505 -0.293 RESID 402 (C): C 172.782 172.782 173.578 -0.796 RESID 402 (C): CA 60.279 60.279 58.423 1.856 RESID 402 (C): CB 28.407 28.407 27.068 1.339 RESID 402 (C): H 7.713 7.713 7.757 -0.044 RESID 403 (A): N 123.018 123.018 122.534 0.484 RESID 403 (A): HA 4.282 4.282 4.463 -0.181 RESID 403 (A): C 178.085 178.085 176.209 1.876 RESID 403 (A): CA 53.100 53.100 50.641 2.459 RESID 403 (A): CB 20.886 20.886 20.308 0.578 RESID 403 (A): H 7.418 7.418 7.516 -0.098 RESID 404 (L): N 122.923 122.923 124.174 -1.251 RESID 404 (L): HA 4.082 4.082 4.245 -0.163 RESID 404 (L): CA 57.824 57.824 55.366 2.458 RESID 404 (L): CB 42.154 42.154 41.942 0.212 RESID 404 (L): H 8.120 8.120 8.043 0.077 RESID 405 (E): HA 4.563 4.563 3.988 0.575 RESID 405 (E): C 175.383 175.383 176.831 -1.448 RESID 405 (E): CA 54.539 54.539 56.532 -1.993 RESID 405 (E): CB 30.486 30.486 29.317 1.169 RESID 406 (T): N 123.081 123.081 115.716 7.365 RESID 406 (T): HA 3.413 3.413 4.016 -0.603 RESID 406 (T): C 174.765 174.765 176.378 -1.613 RESID 406 (T): CA 67.890 67.890 66.230 1.660 RESID 406 (T): CB 69.280 69.280 68.876 0.404 RESID 406 (T): H 8.453 8.453 8.655 -0.202 RESID 407 (K): N 117.773 117.773 119.269 -1.496 RESID 407 (K): HA 2.393 2.393 4.492 -2.099 RESID 407 (K): C 178.064 178.064 178.133 -0.069 RESID 407 (K): CA 59.647 59.647 59.234 0.413 RESID 407 (K): CB 32.572 32.572 31.384 1.188 RESID 407 (K): H 8.608 8.608 8.605 0.003 RESID 408 (T): N 115.442 115.442 114.365 1.077 RESID 408 (T): HA 3.428 3.428 4.446 -1.018 RESID 408 (T): C 175.430 175.430 177.001 -1.571 RESID 408 (T): CA 65.482 65.482 65.090 0.392 RESID 408 (T): CB 68.195 68.195 69.430 -1.235 RESID 408 (T): H 7.126 7.126 7.704 -0.578 RESID 409 (V): N 119.264 119.264 122.298 -3.034 RESID 409 (V): HA 3.366 3.366 3.309 0.057 RESID 409 (V): C 177.013 177.013 178.186 -1.173 RESID 409 (V): CA 66.921 66.921 65.466 1.455 RESID 409 (V): CB 32.150 32.150 30.760 1.390 RESID 409 (V): H 6.636 6.636 7.689 -1.053 RESID 410 (F): N 118.326 118.326 121.369 -3.043 RESID 410 (F): HA 3.837 3.837 4.486 -0.649 RESID 410 (F): C 177.325 177.325 176.999 0.326 RESID 410 (F): CA 61.442 61.442 60.388 1.054 RESID 410 (F): CB 40.078 40.078 39.002 1.076 RESID 410 (F): H 8.350 8.350 8.727 -0.377 RESID 411 (G): N 102.220 102.220 106.852 -4.632 RESID 411 (G): C 174.461 174.461 175.456 -0.995 RESID 411 (G): CA 45.957 45.957 46.180 -0.223 RESID 411 (G): H 7.338 7.338 8.092 -0.754 RESID 412 (Y): N 117.518 117.518 119.372 -1.854 RESID 412 (Y): HA 4.362 4.362 4.618 -0.256 RESID 412 (Y): C 176.330 176.330 174.975 1.355 RESID 412 (Y): CA 59.354 59.354 57.441 1.913 RESID 412 (Y): CB 37.731 37.731 38.604 -0.873 RESID 412 (Y): H 7.304 7.304 7.794 -0.490 RESID 413 (L): N 121.224 121.224 114.817 6.407 RESID 413 (L): HA 4.244 4.244 4.796 -0.552 RESID 413 (L): C 175.509 175.509 174.468 1.041 RESID 413 (L): CA 53.918 53.918 53.707 0.211 RESID 413 (L): CB 41.568 41.568 44.988 -3.420 RESID 413 (L): H 7.332 7.332 7.216 0.116 RESID 414 (K): N 124.753 124.753 119.550 5.203 RESID 414 (K): HA 4.492 4.492 4.626 -0.134 RESID 414 (K): CA 53.283 53.283 52.943 0.340 RESID 414 (K): CB 32.657 32.657 32.323 0.334 RESID 414 (K): H 8.571 8.571 8.157 0.414 RESID 415 (P): HA 4.293 4.293 4.607 -0.314 RESID 415 (P): C 175.988 175.988 175.701 0.287 RESID 415 (P): CA 63.828 63.828 62.690 1.138 RESID 415 (P): CB 32.447 32.447 32.253 0.194 RESID 416 (D): N 122.538 122.538 120.624 1.914 RESID 416 (D): HA 4.593 4.593 4.620 -0.027 RESID 416 (D): C 175.522 175.522 175.347 0.175 RESID 416 (D): CA 53.044 53.044 53.666 -0.622 RESID 416 (D): CB 43.178 43.178 42.771 0.407 RESID 416 (D): H 8.134 8.134 7.757 0.377 RESID 417 (N): N 120.148 120.148 124.180 -4.032 RESID 417 (N): HA 4.706 4.706 4.812 -0.106 RESID 417 (N): C 175.776 175.776 175.260 0.516 RESID 417 (N): CA 53.105 53.105 53.060 0.045 RESID 417 (N): CB 38.952 38.952 37.058 1.894 RESID 417 (N): H 8.985 8.985 8.848 0.137 RESID 418 (R): N 118.912 118.912 119.504 -0.592 RESID 418 (R): HA 4.297 4.297 4.445 -0.148 RESID 418 (R): C 176.089 176.089 176.719 -0.630 RESID 418 (R): CA 56.233 56.233 54.317 1.916 RESID 418 (R): CB 31.657 31.657 30.024 1.633 RESID 418 (R): H 7.893 7.893 7.620 0.273 RESID 419 (G): N 108.419 108.419 107.425 0.994 RESID 419 (G): C 174.846 174.846 174.669 0.177 RESID 419 (G): CA 45.932 45.932 45.576 0.356 RESID 419 (G): H 8.309 8.309 7.780 0.529 RESID 420 (G): N 108.971 108.971 108.741 0.230 RESID 420 (G): C 172.732 172.732 173.509 -0.777 RESID 420 (G): CA 43.680 43.680 44.597 -0.917 RESID 420 (G): H 8.015 8.015 7.747 0.268 RESID 421 (E): N 116.748 116.748 118.936 -2.188 RESID 421 (E): HA 3.829 3.829 4.267 -0.438 RESID 421 (E): C 175.535 175.535 175.555 -0.020 RESID 421 (E): CA 55.873 55.873 56.300 -0.427 RESID 421 (E): CB 31.224 31.224 30.622 0.602 RESID 421 (E): H 8.377 8.377 8.263 0.114 RESID 422 (V): N 119.246 119.246 119.167 0.079 RESID 422 (V): HA 4.478 4.478 4.698 -0.220 RESID 422 (V): C 175.544 175.544 175.214 0.330 RESID 422 (V): CA 62.417 62.417 61.211 1.206 RESID 422 (V): CB 33.760 33.760 34.927 -1.167 RESID 422 (V): H 8.257 8.257 8.306 -0.049 RESID 423 (I): N 127.788 127.788 127.988 -0.200 RESID 423 (I): HA 4.316 4.316 4.389 -0.073 RESID 423 (I): C 175.218 175.218 175.188 0.030 RESID 423 (I): CA 57.203 57.203 58.612 -1.409 RESID 423 (I): CB 37.669 37.669 38.828 -1.159 RESID 423 (I): H 8.924 8.924 8.191 0.733 RESID 424 (T): N 117.789 117.789 119.550 -1.761 RESID 424 (T): HA 5.574 5.574 5.201 0.373 RESID 424 (T): C 173.765 173.765 173.323 0.442 RESID 424 (T): CA 59.692 59.692 59.904 -0.212 RESID 424 (T): CB 72.495 72.495 70.143 2.352 RESID 424 (T): H 8.920 8.920 8.554 0.366 RESID 425 (A): N 122.011 122.011 127.300 -5.289 RESID 425 (A): HA 4.399 4.399 4.847 -0.448 RESID 425 (A): C 175.323 175.323 175.448 -0.125 RESID 425 (A): CA 51.602 51.602 51.815 -0.213 RESID 425 (A): CB 23.187 23.187 22.687 0.500 RESID 425 (A): H 8.481 8.481 8.924 -0.443 RESID 426 (S): N 117.354 117.354 120.732 -3.378 RESID 426 (S): HA 5.205 5.205 4.725 0.480 RESID 426 (S): C 173.809 173.809 173.379 0.430 RESID 426 (S): CA 56.733 56.733 58.915 -2.182 RESID 426 (S): CB 63.905 63.905 63.041 0.864 RESID 426 (S): H 8.928 8.928 8.545 0.383 RESID 427 (F): N 118.541 118.541 127.869 -9.328 RESID 427 (F): HA 4.682 4.682 4.433 0.249 RESID 427 (F): C 175.190 175.190 174.466 0.724 RESID 427 (F): CA 57.193 57.193 56.671 0.522 RESID 427 (F): CB 39.421 39.421 40.693 -1.272 RESID 427 (F): H 8.070 8.070 7.906 0.164 RESID 428 (D): N 119.471 119.471 129.416 -9.945 RESID 428 (D): HA 4.300 4.300 4.053 0.247 RESID 428 (D): C 175.894 175.894 176.139 -0.245 RESID 428 (D): CA 55.753 55.753 54.151 1.602 RESID 428 (D): CB 39.298 39.298 39.388 -0.090 RESID 428 (D): H 9.523 9.523 8.983 0.540 RESID 429 (G): N 104.321 104.321 105.290 -0.969 RESID 429 (G): C 173.634 173.634 174.564 -0.930 RESID 429 (G): CA 45.734 45.734 45.172 0.562 RESID 429 (G): H 8.528 8.528 8.594 -0.066 RESID 430 (E): N 118.392 118.392 119.505 -1.113 RESID 430 (E): HA 4.457 4.457 4.566 -0.109 RESID 430 (E): C 174.108 174.108 174.984 -0.876 RESID 430 (E): CA 54.264 54.264 53.799 0.465 RESID 430 (E): CB 34.191 34.191 31.323 2.868 RESID 430 (E): H 7.376 7.376 7.446 -0.070 RESID 431 (T): N 116.177 116.177 114.904 1.273 RESID 431 (T): HA 4.285 4.285 4.464 -0.179 RESID 431 (T): C 173.086 173.086 173.873 -0.787 RESID 431 (T): CA 62.344 62.344 61.191 1.153 RESID 431 (T): CB 69.472 69.472 68.924 0.548 RESID 431 (T): H 8.245 8.245 8.243 0.002 RESID 432 (H): N 126.549 126.549 127.238 -0.689 RESID 432 (H): HA 4.483 4.483 5.011 -0.528 RESID 432 (H): C 173.522 173.522 173.711 -0.189 RESID 432 (H): CA 54.649 54.649 54.185 0.464 RESID 432 (H): CB 32.778 32.778 33.737 -0.959 RESID 432 (H): H 8.786 8.786 8.632 0.154 RESID 433 (S): N 115.502 115.502 115.661 -0.159 RESID 433 (S): HA 5.766 5.766 5.939 -0.173 RESID 433 (S): C 173.435 173.435 173.353 0.082 RESID 433 (S): CA 57.375 57.375 57.169 0.206 RESID 433 (S): CB 66.281 66.281 66.464 -0.183 RESID 433 (S): H 8.630 8.630 8.653 -0.023 RESID 434 (I): N 121.303 121.303 117.097 4.206 RESID 434 (I): HA 4.510 4.510 4.629 -0.119 RESID 434 (I): C 173.238 173.238 174.214 -0.976 RESID 434 (I): CA 59.345 59.345 58.907 0.438 RESID 434 (I): CB 43.489 43.489 40.699 2.790 RESID 434 (I): H 9.067 9.067 8.365 0.702 RESID 435 (Q): N 119.719 119.719 118.385 1.334 RESID 435 (Q): HA 4.764 4.764 5.305 -0.541 RESID 435 (Q): C 176.584 176.584 175.259 1.325 RESID 435 (Q): CA 54.171 54.171 54.276 -0.104 RESID 435 (Q): CB 30.372 30.372 32.076 -1.704 RESID 435 (Q): H 8.135 8.135 8.255 -0.120 RESID 436 (L): N 121.731 121.731 120.915 0.816 RESID 436 (L): HA 4.161 4.161 5.043 -0.882 RESID 436 (L): CA 52.717 52.717 51.309 1.408 RESID 436 (L): CB 40.260 40.260 43.835 -3.575 RESID 436 (L): H 8.756 8.756 8.469 0.287 RESID 437 (P): HA 4.472 4.472 4.768 -0.296 RESID 437 (P): CA 61.389 61.389 60.760 0.629 RESID 437 (P): CB 30.180 30.180 30.973 -0.793 RESID 438 (P): HA 4.117 4.117 4.734 -0.617 RESID 438 (P): C 176.051 176.051 176.277 -0.226 RESID 438 (P): CA 62.915 62.915 62.691 0.223 RESID 438 (P): CB 30.753 30.753 32.053 -1.300 RESID 439 (V): N 121.526 121.526 120.270 1.256 RESID 439 (V): HA 3.931 3.931 4.211 -0.280 RESID 439 (V): CA 61.197 61.197 60.396 0.801 RESID 439 (V): CB 34.106 34.106 34.121 -0.015 RESID 439 (V): H 7.940 7.940 7.821 0.119 RESID 440 (N): HA 4.788 4.788 4.759 0.029 RESID 440 (N): C 174.227 174.227 173.816 0.411 RESID 440 (N): CA 52.810 52.810 53.387 -0.577 RESID 440 (N): CB 40.085 40.085 39.888 0.197 RESID 441 (S): N 111.640 111.640 114.475 -2.835 RESID 441 (S): HA 4.811 4.811 4.949 -0.138 RESID 441 (S): C 173.989 173.989 174.591 -0.602 RESID 441 (S): CA 56.309 56.309 57.787 -1.478 RESID 441 (S): CB 66.096 66.096 65.165 0.931 RESID 441 (S): H 7.356 7.356 7.962 -0.606 RESID 442 (A): N 126.621 126.621 126.643 -0.022 RESID 442 (A): HA 3.750 3.750 4.192 -0.442 RESID 442 (A): C 178.819 178.819 178.945 -0.126 RESID 442 (A): CA 55.781 55.781 55.159 0.622 RESID 442 (A): CB 17.984 17.984 18.751 -0.767 RESID 442 (A): H 9.007 9.007 8.471 0.536 RESID 443 (S): N 112.044 112.044 114.544 -2.500 RESID 443 (S): HA 4.024 4.024 4.257 -0.233 RESID 443 (S): C 177.346 177.346 176.314 1.032 RESID 443 (S): CA 61.536 61.536 61.357 0.179 RESID 443 (S): CB 61.888 61.888 62.892 -1.004 RESID 443 (S): H 8.535 8.535 8.429 0.106 RESID 444 (F): N 121.807 121.807 122.196 -0.389 RESID 444 (F): HA 4.197 4.197 4.436 -0.239 RESID 444 (F): C 177.999 177.999 176.143 1.856 RESID 444 (F): CA 61.065 61.065 59.532 1.533 RESID 444 (F): CB 39.127 39.127 39.314 -0.187 RESID 444 (F): H 7.765 7.765 7.739 0.026 RESID 445 (A): N 121.823 121.823 123.681 -1.858 RESID 445 (A): HA 3.808 3.808 4.016 -0.208 RESID 445 (A): C 178.449 178.449 179.195 -0.746 RESID 445 (A): CA 55.452 55.452 55.447 0.005 RESID 445 (A): CB 18.226 18.226 18.385 -0.159 RESID 445 (A): H 7.819 7.819 7.705 0.114 RESID 446 (L): N 116.706 116.706 116.144 0.562 RESID 446 (L): HA 3.948 3.948 4.138 -0.190 RESID 446 (L): C 179.665 179.665 178.828 0.837 RESID 446 (L): CA 57.702 57.702 57.840 -0.138 RESID 446 (L): CB 40.517 40.517 41.289 -0.772 RESID 446 (L): H 8.349 8.349 7.582 0.767 RESID 447 (R): N 121.262 121.262 119.681 1.581 RESID 447 (R): HA 4.037 4.037 3.925 0.112 RESID 447 (R): C 178.344 178.344 178.300 0.044 RESID 447 (R): CA 59.089 59.089 58.571 0.518 RESID 447 (R): CB 30.070 30.070 29.480 0.590 RESID 447 (R): H 7.861 7.861 7.428 0.433 RESID 448 (F): N 121.152 121.152 119.855 1.297 RESID 448 (F): HA 3.832 3.832 4.208 -0.376 RESID 448 (F): C 179.049 179.049 177.230 1.819 RESID 448 (F): CA 62.009 62.009 61.787 0.222 RESID 448 (F): CB 38.523 38.523 39.395 -0.872 RESID 448 (F): H 8.288 8.288 8.035 0.253 RESID 449 (L): N 119.715 119.715 114.960 4.755 RESID 449 (L): HA 3.995 3.995 4.701 -0.706 RESID 449 (L): C 178.491 178.491 178.611 -0.120 RESID 449 (L): CA 57.757 57.757 56.415 1.342 RESID 449 (L): CB 41.865 41.865 40.959 0.906 RESID 449 (L): H 8.304 8.304 7.609 0.695 RESID 450 (E): N 122.098 122.098 122.817 -0.719 RESID 450 (E): HA 3.943 3.943 3.956 -0.013 RESID 450 (E): C 179.460 179.460 178.857 0.603 RESID 450 (E): CA 59.762 59.762 60.523 -0.761 RESID 450 (E): CB 29.477 29.477 29.442 0.035 RESID 450 (E): H 8.488 8.488 8.007 0.481 RESID 451 (N): N 118.672 118.672 116.684 1.988 RESID 451 (N): HA 4.322 4.322 4.508 -0.186 RESID 451 (N): C 177.302 177.302 177.147 0.155 RESID 451 (N): CA 56.468 56.468 56.028 0.440 RESID 451 (N): CB 38.152 38.152 38.532 -0.380 RESID 451 (N): H 7.901 7.901 7.608 0.293 RESID 452 (F): N 123.458 123.458 121.566 1.892 RESID 452 (F): HA 4.230 4.230 4.403 -0.173 RESID 452 (F): C 177.395 177.395 177.260 0.135 RESID 452 (F): CA 60.047 60.047 60.946 -0.899 RESID 452 (F): CB 39.763 39.763 39.337 0.426 RESID 452 (F): H 8.269 8.269 7.694 0.575 RESID 453 (C): N 115.813 115.813 117.656 -1.843 RESID 453 (C): HA 3.728 3.728 3.969 -0.241 RESID 453 (C): C 176.686 176.686 176.953 -0.267 RESID 453 (C): CA 63.924 63.924 62.793 1.131 RESID 453 (C): CB 26.763 26.763 26.008 0.755 RESID 453 (C): H 8.772 8.772 8.753 0.019 RESID 454 (H): N 118.967 118.967 119.914 -0.947 RESID 454 (H): HA 4.371 4.371 4.289 0.082 RESID 454 (H): C 179.794 179.794 177.371 2.423 RESID 454 (H): CA 59.346 59.346 60.120 -0.774 RESID 454 (H): CB 28.410 28.410 29.988 -1.578 RESID 454 (H): H 8.104 8.104 7.820 0.284 RESID 455 (S): N 119.235 119.235 115.001 4.234 RESID 455 (S): C 173.964 173.964 175.780 -1.816 RESID 455 (S): CB 62.099 62.099 63.363 -1.264 RESID 455 (S): H 8.061 8.061 7.753 0.308 RESID 456 (L): N 117.677 117.677 117.935 -0.258 RESID 456 (L): HA 3.668 3.668 4.760 -1.092 RESID 456 (L): C 175.180 175.180 176.763 -1.583 RESID 456 (L): CA 54.884 54.884 55.055 -0.171 RESID 456 (L): CB 42.982 42.982 42.141 0.841 RESID 456 (L): H 7.059 7.059 7.217 -0.158 RESID 457 (Q): N 113.249 113.249 111.326 1.923 RESID 457 (Q): HA 3.794 3.794 3.844 -0.050 RESID 457 (Q): C 174.008 174.008 174.720 -0.712 RESID 457 (Q): CA 56.859 56.859 56.701 0.158 RESID 457 (Q): CB 26.526 26.526 26.377 0.149 RESID 457 (Q): H 7.571 7.571 7.635 -0.064 RESID 458 (C): N 114.503 114.503 118.431 -3.928 RESID 458 (C): HA 4.775 4.775 4.400 0.375 RESID 458 (C): C 174.218 174.218 173.944 0.274 RESID 458 (C): CA 54.632 54.632 58.370 -3.738 RESID 458 (C): CB 28.596 28.596 28.838 -0.242 RESID 458 (C): H 8.131 8.131 7.535 0.596 RESID 459 (D): N 118.622 118.622 123.915 -5.293 RESID 459 (D): HA 4.212 4.212 4.690 -0.478 RESID 459 (D): C 175.727 175.727 175.152 0.575 RESID 459 (D): CA 56.014 56.014 53.450 2.564 RESID 459 (D): CB 41.918 41.918 43.745 -1.827 RESID 459 (D): H 8.280 8.280 8.002 0.278 RESID 460 (N): N 116.738 116.738 117.885 -1.147 RESID 460 (N): HA 4.657 4.657 4.339 0.318 RESID 460 (N): C 173.921 173.921 175.079 -1.158 RESID 460 (N): CA 53.453 53.453 54.597 -1.144 RESID 460 (N): CB 38.186 38.186 37.691 0.495 RESID 460 (N): H 8.851 8.851 8.971 -0.120 RESID 461 (L): N 118.177 118.177 119.391 -1.214 RESID 461 (L): HA 4.172 4.172 4.712 -0.540 RESID 461 (L): C 174.707 174.707 176.436 -1.729 RESID 461 (L): CA 57.495 57.495 56.492 1.002 RESID 461 (L): CB 44.484 44.484 42.608 1.876 RESID 461 (L): H 7.823 7.823 8.027 -0.204 RESID 462 (L): N 112.916 112.916 111.675 1.241 RESID 462 (L): HA 5.754 5.754 5.343 0.411 RESID 462 (L): C 177.350 177.350 175.086 2.264 RESID 462 (L): CA 52.335 52.335 53.366 -1.031 RESID 462 (L): CB 44.914 44.914 44.795 0.119 RESID 462 (L): H 7.537 7.537 7.528 0.009 RESID 463 (S): N 113.745 113.745 112.614 1.131 RESID 463 (S): HA 4.683 4.683 4.701 -0.018 RESID 463 (S): C 173.358 173.358 174.462 -1.104 RESID 463 (S): CA 56.643 56.643 57.938 -1.295 RESID 463 (S): CB 65.490 65.490 65.298 0.192 RESID 463 (S): H 8.533 8.533 8.492 0.041 RESID 464 (S): N 120.184 120.184 118.621 1.563 RESID 464 (S): HA 4.915 4.915 4.563 0.352 RESID 464 (S): C 173.149 173.149 174.483 -1.334 RESID 464 (S): CA 59.481 59.481 59.877 -0.396 RESID 464 (S): CB 63.716 63.716 63.366 0.350 RESID 464 (S): H 8.763 8.763 8.983 -0.220 RESID 465 (Q): N 121.923 121.923 120.461 1.462 RESID 465 (Q): HA 4.516 4.516 4.527 -0.011 RESID 465 (Q): CA 52.438 52.438 53.562 -1.124 RESID 465 (Q): CB 29.992 29.992 28.045 1.947 RESID 465 (Q): H 8.197 8.197 7.878 0.319 RESID 466 (P): HA 3.153 3.153 4.504 -1.351 RESID 466 (P): C 176.898 176.898 176.980 -0.082 RESID 466 (P): CA 62.110 62.110 62.422 -0.312 RESID 466 (P): CB 31.890 31.890 32.631 -0.741 RESID 467 (F): N 120.533 120.533 120.481 0.052 RESID 467 (F): HA 4.175 4.175 4.277 -0.102 RESID 467 (F): C 175.453 175.453 176.795 -1.342 RESID 467 (F): CA 58.881 58.881 59.616 -0.735 RESID 467 (F): CB 39.737 39.737 38.735 1.002 RESID 467 (F): H 8.466 8.466 8.432 0.034 N HA C CA CB H RESID 353 (M): -2.036 -0.840 ----- 0.557 -0.635 -0.207 RESID 354 (M): ----- -0.234 0.271 0.175 0.091 ----- RESID 355 (S): 3.410 -0.120 -0.450 0.392 0.168 0.088 RESID 356 (T): 3.996 -0.349 -0.358 -0.312 0.662 -0.221 RESID 357 (V): -1.140 -0.255 -2.277 0.664 -0.148 -0.234 RESID 358 (C): 5.867 -0.238 -2.131 -0.194 0.052 -0.911 RESID 359 (V): 6.677 -0.572 -0.473 1.411 1.566 -0.283 RESID 360 (Y): 3.414 -0.216 -1.190 2.001 0.961 0.868 RESID 361 (V): -6.625 0.438 -0.487 -1.711 3.704 0.106 RESID 362 (N): -0.191 -0.899 -0.825 -0.386 -2.564 0.973 RESID 363 (K): -2.751 -0.403 -0.576 -0.199 -0.241 -0.094 RESID 364 (H): -2.283 0.133 -0.766 -1.615 -0.577 -0.281 RESID 365 (G): -0.577 ----- 9.041 0.073 ----- -0.374 RESID 366 (N): -1.609 0.085 0.086 -0.020 -1.372 -0.063 RESID 367 (F): 1.732 0.127 -0.136 -2.738 -0.855 -0.140 RESID 368 (G): -0.066 ----- ----- 0.262 ----- 0.125 RESID 369 (P): ----- -0.236 0.816 -0.317 0.534 ----- RESID 370 (H): -0.804 0.363 1.656 0.147 3.567 0.662 RESID 371 (L): -0.893 0.369 -1.959 0.149 1.499 -0.908 RESID 372 (D): -2.874 0.009 ----- -2.003 -0.690 0.525 RESID 373 (P): ----- -0.268 0.895 0.634 1.152 ----- RESID 374 (K): -4.144 -0.320 0.483 0.442 -0.291 0.184 RESID 375 (R): -3.831 -0.010 0.794 -1.099 0.536 -1.100 RESID 376 (I): 5.008 -0.315 1.448 -0.601 -2.128 -0.077 RESID 377 (Q): -1.656 -0.637 -1.871 1.051 -0.770 0.016 RESID 378 (Q): -4.349 -0.047 -0.618 -1.146 0.316 -0.603 RESID 379 (L): 1.831 -0.465 ----- 1.593 0.331 -0.266 RESID 380 (P): ----- -0.069 -2.433 -0.108 -0.739 ----- RESID 381 (D): -1.822 -0.180 0.705 1.119 0.187 -0.436 RESID 382 (H): -1.809 0.374 -1.271 -0.416 0.904 -0.153 RESID 383 (F): -2.997 -0.206 0.455 0.109 3.054 0.867 RESID 384 (G): -0.664 ----- ----- -0.903 ----- 0.626 RESID 385 (P): ----- -0.191 0.563 -1.321 1.940 ----- RESID 386 (G): 0.250 ----- ----- 0.858 ----- -0.343 RESID 387 (P): ----- -0.261 1.429 0.768 -0.168 ----- RESID 388 (V): -2.790 -0.224 -1.657 -0.541 -0.693 -0.060 RESID 389 (N): 0.266 -0.355 -1.251 1.592 0.090 -0.136 RESID 390 (V): -0.592 -0.349 -0.388 0.483 1.244 -0.666 RESID 391 (V): -0.335 -0.280 -1.117 0.838 0.455 -0.167 RESID 392 (L): 0.595 -0.469 -0.466 0.383 0.937 0.695 RESID 393 (R): -1.756 -0.463 -0.862 0.906 -0.871 -0.057 RESID 394 (R): -2.785 -0.144 1.651 2.315 1.629 0.336 RESID 395 (I): -0.099 -1.211 -0.867 1.131 1.125 0.978 RESID 396 (V): 1.788 -0.530 -0.461 0.443 -0.075 0.587 RESID 397 (Q): 0.318 -0.337 -0.940 -0.396 1.496 0.430 RESID 398 (A): -3.565 0.047 0.721 0.564 -0.362 0.187 RESID 399 (C): 0.538 -0.451 0.528 2.236 -0.100 0.064 RESID 400 (V): 0.234 -0.524 0.796 1.432 -0.421 0.204 RESID 401 (D): -0.299 -0.075 0.529 -0.108 -1.184 0.731 RESID 402 (C): -1.954 -0.293 -0.796 1.856 1.339 -0.044 RESID 403 (A): 0.484 -0.181 1.876 2.459 0.578 -0.098 RESID 404 (L): -1.251 -0.163 ----- 2.458 0.212 0.077 RESID 405 (E): ----- 0.575 -1.448 -1.993 1.169 ----- RESID 406 (T): 7.365 -0.603 -1.613 1.660 0.404 -0.202 RESID 407 (K): -1.496 -2.099 -0.069 0.413 1.188 0.003 RESID 408 (T): 1.077 -1.018 -1.571 0.392 -1.235 -0.578 RESID 409 (V): -3.034 0.057 -1.173 1.455 1.390 -1.053 RESID 410 (F): -3.043 -0.649 0.326 1.054 1.076 -0.377 RESID 411 (G): -4.632 ----- -0.995 -0.223 ----- -0.754 RESID 412 (Y): -1.854 -0.256 1.355 1.913 -0.873 -0.490 RESID 413 (L): 6.407 -0.552 1.041 0.211 -3.420 0.116 RESID 414 (K): 5.203 -0.134 ----- 0.340 0.334 0.414 RESID 415 (P): ----- -0.314 0.287 1.138 0.194 ----- RESID 416 (D): 1.914 -0.027 0.175 -0.622 0.407 0.377 RESID 417 (N): -4.032 -0.106 0.516 0.045 1.894 0.137 RESID 418 (R): -0.592 -0.148 -0.630 1.916 1.633 0.273 RESID 419 (G): 0.994 ----- 0.177 0.356 ----- 0.529 RESID 420 (G): 0.230 ----- -0.777 -0.917 ----- 0.268 RESID 421 (E): -2.188 -0.438 -0.020 -0.427 0.602 0.114 RESID 422 (V): 0.079 -0.220 0.330 1.206 -1.167 -0.049 RESID 423 (I): -0.200 -0.073 0.030 -1.409 -1.159 0.733 RESID 424 (T): -1.761 0.373 0.442 -0.212 2.352 0.366 RESID 425 (A): -5.289 -0.448 -0.125 -0.213 0.500 -0.443 RESID 426 (S): -3.378 0.480 0.430 -2.182 0.864 0.383 RESID 427 (F): -9.328 0.249 0.724 0.522 -1.272 0.164 RESID 428 (D): -9.945 0.247 -0.245 1.602 -0.090 0.540 RESID 429 (G): -0.969 ----- -0.930 0.562 ----- -0.066 RESID 430 (E): -1.113 -0.109 -0.876 0.465 2.868 -0.070 RESID 431 (T): 1.273 -0.179 -0.787 1.153 0.548 0.002 RESID 432 (H): -0.689 -0.528 -0.189 0.464 -0.959 0.154 RESID 433 (S): -0.159 -0.173 0.082 0.206 -0.183 -0.023 RESID 434 (I): 4.206 -0.119 -0.976 0.438 2.790 0.702 RESID 435 (Q): 1.334 -0.541 1.325 -0.104 -1.704 -0.120 RESID 436 (L): 0.816 -0.882 ----- 1.408 -3.575 0.287 RESID 437 (P): ----- -0.296 ----- 0.629 -0.793 ----- RESID 438 (P): ----- -0.617 -0.226 0.223 -1.300 ----- RESID 439 (V): 1.256 -0.280 ----- 0.801 -0.015 0.119 RESID 440 (N): ----- 0.029 0.411 -0.577 0.197 ----- RESID 441 (S): -2.835 -0.138 -0.602 -1.478 0.931 -0.606 RESID 442 (A): -0.022 -0.442 -0.126 0.622 -0.767 0.536 RESID 443 (S): -2.500 -0.233 1.032 0.179 -1.004 0.106 RESID 444 (F): -0.389 -0.239 1.856 1.533 -0.187 0.026 RESID 445 (A): -1.858 -0.208 -0.746 0.005 -0.159 0.114 RESID 446 (L): 0.562 -0.190 0.837 -0.138 -0.772 0.767 RESID 447 (R): 1.581 0.112 0.044 0.518 0.590 0.433 RESID 448 (F): 1.297 -0.376 1.819 0.222 -0.872 0.253 RESID 449 (L): 4.755 -0.706 -0.120 1.342 0.906 0.695 RESID 450 (E): -0.719 -0.013 0.603 -0.761 0.035 0.481 RESID 451 (N): 1.988 -0.186 0.155 0.440 -0.380 0.293 RESID 452 (F): 1.892 -0.173 0.135 -0.899 0.426 0.575 RESID 453 (C): -1.843 -0.241 -0.267 1.131 0.755 0.019 RESID 454 (H): -0.947 0.082 2.423 -0.774 -1.578 0.284 RESID 455 (S): 4.234 ----- -1.816 ----- -1.264 0.308 RESID 456 (L): -0.258 -1.092 -1.583 -0.171 0.841 -0.158 RESID 457 (Q): 1.923 -0.050 -0.712 0.158 0.149 -0.064 RESID 458 (C): -3.928 0.375 0.274 -3.738 -0.242 0.596 RESID 459 (D): -5.293 -0.478 0.575 2.564 -1.827 0.278 RESID 460 (N): -1.147 0.318 -1.158 -1.144 0.495 -0.120 RESID 461 (L): -1.214 -0.540 -1.729 1.002 1.876 -0.204 RESID 462 (L): 1.241 0.411 2.264 -1.031 0.119 0.009 RESID 463 (S): 1.131 -0.018 -1.104 -1.295 0.192 0.041 RESID 464 (S): 1.563 0.352 -1.334 -0.396 0.350 -0.220 RESID 465 (Q): 1.462 -0.011 ----- -1.124 1.947 0.319 RESID 466 (P): ----- -1.351 -0.082 -0.312 -0.741 ----- RESID 467 (F): 0.052 -0.102 -1.342 -0.735 1.002 0.034 DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 103 Average Difference: 0.417 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 123 Average Difference: 0.228 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.374 ppm Count: 104 Average Difference: 0.062 +/- 1.379 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 115 Average Difference: -0.207 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 108 Average Difference: -0.169 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 103 Average Difference: -0.074 +/- 0.432 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.607 -0.084 RESID 352 (H): C 175.278 175.278 175.907 -0.629 RESID 352 (H): CA 56.560 56.560 55.467 1.093 RESID 352 (H): CB 30.832 30.832 28.609 2.223 RESID 353 (M): N 121.809 121.809 121.761 0.048 RESID 353 (M): HA 3.712 3.712 4.355 -0.643 RESID 353 (M): CA 55.533 55.533 57.138 -1.605 RESID 353 (M): CB 32.769 32.769 33.255 -0.486 RESID 353 (M): H 8.237 8.237 8.385 -0.148 RESID 354 (M): HA 4.566 4.566 4.869 -0.303 RESID 354 (M): C 176.111 176.111 174.895 1.216 RESID 354 (M): CA 55.274 55.274 53.135 2.139 RESID 354 (M): CB 32.729 32.729 35.513 -2.784 RESID 355 (S): N 118.671 118.671 114.874 3.797 RESID 355 (S): HA 4.464 4.464 4.555 -0.091 RESID 355 (S): C 173.575 173.575 174.001 -0.426 RESID 355 (S): CA 58.925 58.925 58.060 0.865 RESID 355 (S): CB 64.029 64.029 64.464 -0.435 RESID 355 (S): H 8.302 8.302 8.470 -0.168 RESID 356 (T): N 115.456 115.456 111.377 4.079 RESID 356 (T): HA 4.834 4.834 5.194 -0.360 RESID 356 (T): C 173.087 173.087 173.486 -0.399 RESID 356 (T): CA 60.303 60.303 59.829 0.474 RESID 356 (T): CB 72.009 72.009 71.871 0.138 RESID 356 (T): H 8.011 8.011 7.887 0.124 RESID 357 (V): N 117.923 117.923 118.120 -0.197 RESID 357 (V): HA 4.481 4.481 4.609 -0.128 RESID 357 (V): C 171.401 171.401 173.466 -2.065 RESID 357 (V): CA 60.284 60.284 60.081 0.203 RESID 357 (V): CB 35.849 35.849 35.276 0.573 RESID 357 (V): H 8.562 8.562 8.820 -0.258 RESID 358 (C): N 125.284 125.284 123.233 2.051 RESID 358 (C): HA 4.976 4.976 4.711 0.265 RESID 358 (C): C 172.572 172.572 174.369 -1.797 RESID 358 (C): CA 57.114 57.114 56.636 0.478 RESID 358 (C): CB 29.140 29.140 27.871 1.269 RESID 358 (C): H 7.865 7.865 8.736 -0.871 RESID 359 (V): N 125.792 125.792 129.517 -3.725 RESID 359 (V): HA 4.355 4.355 4.308 0.047 RESID 359 (V): C 173.812 173.812 174.425 -0.613 RESID 359 (V): CA 60.846 60.846 61.475 -0.629 RESID 359 (V): CB 35.405 35.405 33.901 1.504 RESID 359 (V): H 8.481 8.481 8.921 -0.440 RESID 360 (Y): N 127.355 127.355 124.517 2.838 RESID 360 (Y): HA 4.629 4.629 4.796 -0.167 RESID 360 (Y): C 174.724 174.724 175.290 -0.566 RESID 360 (Y): CA 58.565 58.565 56.680 1.885 RESID 360 (Y): CB 40.074 40.074 39.343 0.731 RESID 360 (Y): H 9.475 9.475 8.618 0.857 RESID 361 (V): N 120.276 120.276 126.014 -5.738 RESID 361 (V): HA 4.631 4.631 4.191 0.440 RESID 361 (V): C 175.388 175.388 175.997 -0.609 RESID 361 (V): CA 60.913 60.913 62.364 -1.451 RESID 361 (V): CB 34.079 34.079 30.742 3.337 RESID 361 (V): H 7.988 7.988 8.053 -0.065 RESID 362 (N): N 126.964 126.964 127.607 -0.643 RESID 362 (N): HA 4.017 4.017 4.936 -0.919 RESID 362 (N): C 175.159 175.159 176.043 -0.884 RESID 362 (N): CA 51.243 51.243 51.589 -0.346 RESID 362 (N): CB 36.264 36.264 38.273 -2.009 RESID 362 (N): H 9.161 9.161 8.390 0.771 RESID 363 (K): N 123.352 123.352 125.767 -2.415 RESID 363 (K): HA 3.870 3.870 4.186 -0.316 RESID 363 (K): C 176.047 176.047 176.903 -0.856 RESID 363 (K): CA 57.107 57.107 58.245 -1.138 RESID 363 (K): CB 31.373 31.373 31.722 -0.349 RESID 363 (K): H 8.314 8.314 8.023 0.291 RESID 364 (H): N 116.075 116.075 118.511 -2.436 RESID 364 (H): HA 4.689 4.689 4.536 0.153 RESID 364 (H): C 174.715 174.715 175.837 -1.122 RESID 364 (H): CA 55.012 55.012 56.612 -1.600 RESID 364 (H): CB 29.891 29.891 30.455 -0.564 RESID 364 (H): H 7.570 7.570 7.949 -0.379 RESID 365 (G): N 108.156 108.156 107.881 0.275 RESID 365 (G): C 182.453 182.453 173.391 9.062 RESID 365 (G): CA 44.529 44.529 44.232 0.297 RESID 365 (G): H 6.994 6.994 7.488 -0.494 RESID 366 (N): N 116.480 116.480 116.998 -0.518 RESID 366 (N): HA 4.346 4.346 4.037 0.309 RESID 366 (N): C 175.230 175.230 174.684 0.546 RESID 366 (N): CA 52.012 52.012 52.274 -0.262 RESID 366 (N): CB 38.691 38.691 39.181 -0.490 RESID 366 (N): H 7.784 7.784 7.867 -0.083 RESID 367 (F): N 122.388 122.388 120.354 2.034 RESID 367 (F): HA 4.516 4.516 4.481 0.035 RESID 367 (F): C 175.900 175.900 175.939 -0.039 RESID 367 (F): CA 56.533 56.533 59.387 -2.854 RESID 367 (F): CB 38.597 38.597 39.978 -1.381 RESID 367 (F): H 8.008 8.008 7.845 0.163 RESID 368 (G): N 104.827 104.827 104.405 0.422 RESID 368 (G): CA 45.856 45.856 45.341 0.515 RESID 368 (G): H 7.876 7.876 7.893 -0.017 RESID 369 (P): HA 4.287 4.287 4.565 -0.278 RESID 369 (P): C 177.708 177.708 176.343 1.365 RESID 369 (P): CA 63.706 63.706 63.045 0.661 RESID 369 (P): CB 32.371 32.371 31.421 0.950 RESID 370 (H): N 115.028 115.028 117.514 -2.486 RESID 370 (H): HA 4.824 4.824 4.548 0.276 RESID 370 (H): C 176.449 176.449 174.759 1.690 RESID 370 (H): CA 56.534 56.534 57.905 -1.371 RESID 370 (H): CB 32.481 32.481 29.927 2.554 RESID 370 (H): H 9.004 9.004 7.522 1.482 RESID 371 (L): N 118.831 118.831 118.106 0.725 RESID 371 (L): HA 4.600 4.600 4.533 0.067 RESID 371 (L): C 174.200 174.200 174.964 -0.764 RESID 371 (L): CA 53.438 53.438 53.304 0.133 RESID 371 (L): CB 44.013 44.013 44.681 -0.668 RESID 371 (L): H 6.418 6.418 7.478 -1.060 RESID 372 (D): N 121.305 121.305 122.513 -1.208 RESID 372 (D): HA 4.542 4.542 4.818 -0.276 RESID 372 (D): CA 50.994 50.994 51.770 -0.776 RESID 372 (D): CB 42.051 42.051 43.434 -1.383 RESID 372 (D): H 8.647 8.647 8.453 0.194 RESID 373 (P): HA 3.676 3.676 4.195 -0.519 RESID 373 (P): C 178.307 178.307 177.917 0.390 RESID 373 (P): CA 65.051 65.051 64.663 0.388 RESID 373 (P): CB 32.584 32.584 31.757 0.827 RESID 374 (K): N 114.433 114.433 118.074 -3.641 RESID 374 (K): HA 3.876 3.876 4.255 -0.379 RESID 374 (K): C 179.536 179.536 179.576 -0.040 RESID 374 (K): CA 58.895 58.895 58.286 0.609 RESID 374 (K): CB 31.988 31.988 32.484 -0.496 RESID 374 (K): H 7.822 7.822 7.839 -0.017 RESID 375 (R): N 116.776 116.776 121.331 -4.555 RESID 375 (R): HA 4.071 4.071 4.104 -0.033 RESID 375 (R): C 179.533 179.533 178.555 0.978 RESID 375 (R): CA 58.171 58.171 59.247 -1.076 RESID 375 (R): CB 30.703 30.703 30.204 0.499 RESID 375 (R): H 6.934 6.934 8.152 -1.218 RESID 376 (I): N 122.312 122.312 118.595 3.717 RESID 376 (I): HA 3.608 3.608 3.831 -0.223 RESID 376 (I): C 178.165 178.165 177.349 0.816 RESID 376 (I): CA 62.301 62.301 63.792 -1.491 RESID 376 (I): CB 35.290 35.290 36.957 -1.667 RESID 376 (I): H 7.859 7.859 8.064 -0.205 RESID 377 (Q): N 113.627 113.627 115.404 -1.777 RESID 377 (Q): HA 3.675 3.675 4.199 -0.524 RESID 377 (Q): C 176.527 176.527 177.478 -0.951 RESID 377 (Q): CA 58.008 58.008 57.400 0.608 RESID 377 (Q): CB 28.114 28.114 28.423 -0.309 RESID 377 (Q): H 7.436 7.436 7.591 -0.155 RESID 378 (Q): N 113.878 113.878 116.462 -2.584 RESID 378 (Q): HA 4.151 4.151 4.287 -0.136 RESID 378 (Q): C 176.485 176.485 177.346 -0.861 RESID 378 (Q): CA 55.275 55.275 56.096 -0.821 RESID 378 (Q): CB 29.305 29.305 29.491 -0.187 RESID 378 (Q): H 6.911 6.911 7.608 -0.697 RESID 379 (L): N 120.809 120.809 118.834 1.975 RESID 379 (L): HA 4.209 4.209 4.651 -0.442 RESID 379 (L): CA 54.029 54.029 52.967 1.062 RESID 379 (L): CB 40.701 40.701 40.684 0.017 RESID 379 (L): H 7.368 7.368 7.500 -0.132 RESID 380 (P): HA 4.202 4.202 4.218 -0.016 RESID 380 (P): C 173.563 173.563 176.582 -3.019 RESID 380 (P): CA 62.226 62.226 62.398 -0.172 RESID 380 (P): CB 31.809 31.809 32.297 -0.488 RESID 381 (D): N 114.823 114.823 115.810 -0.987 RESID 381 (D): HA 4.226 4.226 4.551 -0.325 RESID 381 (D): C 176.275 176.275 175.965 0.310 RESID 381 (D): CA 56.506 56.506 55.432 1.074 RESID 381 (D): CB 41.676 41.676 41.304 0.372 RESID 381 (D): H 7.938 7.938 8.517 -0.579 RESID 382 (H): N 109.071 109.071 111.074 -2.003 RESID 382 (H): HA 5.004 5.004 4.698 0.306 RESID 382 (H): C 171.825 171.825 173.449 -1.624 RESID 382 (H): CA 54.485 54.485 54.650 -0.165 RESID 382 (H): CB 31.499 31.499 32.046 -0.547 RESID 382 (H): H 6.907 6.907 7.144 -0.237 RESID 383 (F): N 118.808 118.808 122.426 -3.618 RESID 383 (F): HA 4.416 4.416 4.627 -0.211 RESID 383 (F): C 174.826 174.826 174.751 0.075 RESID 383 (F): CA 56.869 56.869 56.781 0.088 RESID 383 (F): CB 42.487 42.487 40.250 2.237 RESID 383 (F): H 9.270 9.270 8.347 0.923 RESID 384 (G): N 109.983 109.983 111.015 -1.032 RESID 384 (G): CA 43.554 43.554 44.287 -0.733 RESID 384 (G): H 8.620 8.620 8.178 0.442 RESID 385 (P): HA 4.793 4.793 4.823 -0.030 RESID 385 (P): C 176.664 176.664 176.845 -0.181 RESID 385 (P): CA 60.975 60.975 62.529 -1.554 RESID 385 (P): CB 34.365 34.365 31.773 2.592 RESID 386 (G): N 111.540 111.540 110.487 1.053 RESID 386 (G): CA 45.305 45.305 44.838 0.467 RESID 386 (G): H 8.149 8.149 8.129 0.020 RESID 387 (P): HA 4.560 4.560 4.763 -0.203 RESID 387 (P): C 178.960 178.960 177.649 1.311 RESID 387 (P): CA 62.677 62.677 62.409 0.268 RESID 387 (P): CB 32.718 32.718 33.033 -0.315 RESID 388 (V): N 120.620 120.620 124.326 -3.706 RESID 388 (V): HA 3.408 3.408 3.590 -0.182 RESID 388 (V): C 174.968 174.968 177.011 -2.043 RESID 388 (V): CA 66.130 66.130 66.283 -0.153 RESID 388 (V): CB 31.487 31.487 32.066 -0.579 RESID 388 (V): H 8.199 8.199 8.388 -0.189 RESID 389 (N): N 115.337 115.337 117.212 -1.875 RESID 389 (N): HA 3.999 3.999 4.491 -0.492 RESID 389 (N): C 175.824 175.824 177.554 -1.730 RESID 389 (N): CA 57.233 57.233 56.441 0.792 RESID 389 (N): CB 37.039 37.039 38.017 -0.978 RESID 389 (N): H 8.482 8.482 8.590 -0.108 RESID 390 (V): N 120.067 120.067 119.481 0.586 RESID 390 (V): HA 3.369 3.369 3.591 -0.222 RESID 390 (V): C 177.214 177.214 177.904 -0.690 RESID 390 (V): CA 65.722 65.722 65.814 -0.092 RESID 390 (V): CB 32.628 32.628 31.927 0.701 RESID 390 (V): H 6.572 6.572 7.393 -0.821 RESID 391 (V): N 119.134 119.134 119.751 -0.617 RESID 391 (V): HA 3.194 3.194 3.525 -0.331 RESID 391 (V): C 177.129 177.129 178.011 -0.882 RESID 391 (V): CA 67.411 67.411 66.646 0.765 RESID 391 (V): CB 31.914 31.914 31.703 0.211 RESID 391 (V): H 7.999 7.999 8.113 -0.114 RESID 392 (L): N 117.128 117.128 117.324 -0.196 RESID 392 (L): HA 3.678 3.678 4.093 -0.415 RESID 392 (L): C 177.318 177.318 177.911 -0.593 RESID 392 (L): CA 58.536 58.536 58.407 0.128 RESID 392 (L): CB 41.671 41.671 41.056 0.615 RESID 392 (L): H 8.138 8.138 7.653 0.485 RESID 393 (R): N 116.738 116.738 119.168 -2.430 RESID 393 (R): HA 3.407 3.407 3.920 -0.513 RESID 393 (R): C 177.184 177.184 178.239 -1.055 RESID 393 (R): CA 59.816 59.816 58.836 0.980 RESID 393 (R): CB 28.695 28.695 29.451 -0.756 RESID 393 (R): H 7.198 7.198 7.613 -0.415 RESID 394 (R): N 115.560 115.560 118.266 -2.706 RESID 394 (R): HA 3.728 3.728 3.945 -0.217 RESID 394 (R): C 179.665 179.665 177.799 1.866 RESID 394 (R): CA 59.877 59.877 56.954 2.923 RESID 394 (R): CB 30.526 30.526 28.991 1.535 RESID 394 (R): H 8.108 8.108 7.800 0.308 RESID 395 (I): N 119.091 119.091 119.490 -0.399 RESID 395 (I): HA 2.757 2.757 3.842 -1.085 RESID 395 (I): C 177.187 177.187 177.747 -0.560 RESID 395 (I): CA 64.340 64.340 62.865 1.475 RESID 395 (I): CB 38.192 38.192 37.258 0.934 RESID 395 (I): H 8.059 8.059 7.129 0.930 RESID 396 (V): N 121.155 121.155 119.765 1.390 RESID 396 (V): HA 3.194 3.194 3.703 -0.509 RESID 396 (V): C 177.735 177.735 178.042 -0.307 RESID 396 (V): CA 67.929 67.929 67.581 0.348 RESID 396 (V): CB 31.160 31.160 31.250 -0.090 RESID 396 (V): H 8.226 8.226 7.781 0.445 RESID 397 (Q): N 118.553 118.553 118.736 -0.183 RESID 397 (Q): HA 3.723 3.723 4.026 -0.303 RESID 397 (Q): C 177.242 177.242 178.006 -0.764 RESID 397 (Q): CA 58.448 58.448 58.804 -0.356 RESID 397 (Q): CB 29.590 29.590 28.192 1.397 RESID 397 (Q): H 8.748 8.748 8.377 0.371 RESID 398 (A): N 119.896 119.896 123.283 -3.387 RESID 398 (A): HA 4.215 4.215 4.114 0.101 RESID 398 (A): C 180.149 180.149 179.257 0.892 RESID 398 (A): CA 55.379 55.379 54.803 0.576 RESID 398 (A): CB 18.061 18.061 18.323 -0.261 RESID 398 (A): H 7.853 7.853 7.669 0.184 RESID 399 (C): N 116.259 116.259 117.113 -0.854 RESID 399 (C): HA 3.772 3.772 4.132 -0.360 RESID 399 (C): C 176.862 176.862 176.899 -0.037 RESID 399 (C): CA 65.964 65.964 64.778 1.186 RESID 399 (C): CB 27.177 27.177 27.988 -0.812 RESID 399 (C): H 8.032 8.032 7.742 0.290 RESID 400 (V): N 118.686 118.686 118.848 -0.162 RESID 400 (V): HA 3.362 3.362 3.787 -0.425 RESID 400 (V): C 178.997 178.997 177.695 1.302 RESID 400 (V): CA 67.531 67.531 66.367 1.164 RESID 400 (V): CB 31.630 31.630 31.818 -0.188 RESID 400 (V): H 8.009 8.009 8.190 -0.181 RESID 401 (D): N 120.816 120.816 119.990 0.826 RESID 401 (D): HA 4.417 4.417 4.450 -0.033 RESID 401 (D): C 177.829 177.829 177.180 0.649 RESID 401 (D): CA 57.033 57.033 56.736 0.297 RESID 401 (D): CB 40.100 40.100 41.166 -1.066 RESID 401 (D): H 8.879 8.879 7.869 1.010 RESID 402 (C): N 116.191 116.191 118.949 -2.758 RESID 402 (C): HA 4.212 4.212 4.525 -0.313 RESID 402 (C): C 172.782 172.782 173.476 -0.694 RESID 402 (C): CA 60.279 60.279 58.459 1.820 RESID 402 (C): CB 28.407 28.407 27.478 0.929 RESID 402 (C): H 7.713 7.713 7.732 -0.019 RESID 403 (A): N 123.018 123.018 122.371 0.647 RESID 403 (A): HA 4.282 4.282 4.849 -0.567 RESID 403 (A): C 178.085 178.085 176.096 1.989 RESID 403 (A): CA 53.100 53.100 50.590 2.510 RESID 403 (A): CB 20.886 20.886 20.323 0.563 RESID 403 (A): H 7.418 7.418 7.438 -0.020 RESID 404 (L): N 122.923 122.923 122.690 0.233 RESID 404 (L): HA 4.082 4.082 4.334 -0.252 RESID 404 (L): CA 57.824 57.824 55.115 2.709 RESID 404 (L): CB 42.154 42.154 41.776 0.378 RESID 404 (L): H 8.120 8.120 7.878 0.242 RESID 405 (E): HA 4.563 4.563 4.062 0.501 RESID 405 (E): C 175.383 175.383 177.191 -1.808 RESID 405 (E): CA 54.539 54.539 56.683 -2.144 RESID 405 (E): CB 30.486 30.486 29.176 1.310 RESID 406 (T): N 123.081 123.081 115.887 7.194 RESID 406 (T): HA 3.413 3.413 3.924 -0.511 RESID 406 (T): C 174.765 174.765 176.004 -1.239 RESID 406 (T): CA 67.890 67.890 66.346 1.544 RESID 406 (T): CB 69.280 69.280 68.808 0.472 RESID 406 (T): H 8.453 8.453 8.706 -0.253 RESID 407 (K): N 117.773 117.773 119.594 -1.821 RESID 407 (K): HA 2.393 2.393 4.086 -1.693 RESID 407 (K): C 178.064 178.064 177.753 0.311 RESID 407 (K): CA 59.647 59.647 59.208 0.439 RESID 407 (K): CB 32.572 32.572 31.550 1.022 RESID 407 (K): H 8.608 8.608 8.551 0.057 RESID 408 (T): N 115.442 115.442 114.584 0.858 RESID 408 (T): HA 3.428 3.428 4.308 -0.880 RESID 408 (T): C 175.430 175.430 177.183 -1.753 RESID 408 (T): CA 65.482 65.482 65.114 0.368 RESID 408 (T): CB 68.195 68.195 69.479 -1.284 RESID 408 (T): H 7.126 7.126 7.686 -0.560 RESID 409 (V): N 119.264 119.264 122.875 -3.611 RESID 409 (V): HA 3.366 3.366 3.957 -0.591 RESID 409 (V): C 177.013 177.013 178.220 -1.207 RESID 409 (V): CA 66.921 66.921 66.445 0.476 RESID 409 (V): CB 32.150 32.150 31.709 0.441 RESID 409 (V): H 6.636 6.636 7.773 -1.137 RESID 410 (F): N 118.326 118.326 120.285 -1.959 RESID 410 (F): HA 3.837 3.837 4.538 -0.701 RESID 410 (F): C 177.325 177.325 176.860 0.465 RESID 410 (F): CA 61.442 61.442 58.172 3.270 RESID 410 (F): CB 40.078 40.078 38.529 1.549 RESID 410 (F): H 8.350 8.350 8.659 -0.309 RESID 411 (G): N 102.220 102.220 106.692 -4.472 RESID 411 (G): C 174.461 174.461 174.989 -0.528 RESID 411 (G): CA 45.957 45.957 45.771 0.186 RESID 411 (G): H 7.338 7.338 7.781 -0.443 RESID 412 (Y): N 117.518 117.518 119.777 -2.259 RESID 412 (Y): HA 4.362 4.362 4.525 -0.163 RESID 412 (Y): C 176.330 176.330 174.506 1.824 RESID 412 (Y): CA 59.354 59.354 58.483 0.871 RESID 412 (Y): CB 37.731 37.731 38.264 -0.533 RESID 412 (Y): H 7.304 7.304 7.562 -0.258 RESID 413 (L): N 121.224 121.224 115.141 6.083 RESID 413 (L): HA 4.244 4.244 4.794 -0.550 RESID 413 (L): C 175.509 175.509 174.305 1.204 RESID 413 (L): CA 53.918 53.918 53.735 0.183 RESID 413 (L): CB 41.568 41.568 44.994 -3.426 RESID 413 (L): H 7.332 7.332 7.139 0.193 RESID 414 (K): N 124.753 124.753 118.718 6.035 RESID 414 (K): HA 4.492 4.492 4.639 -0.147 RESID 414 (K): CA 53.283 53.283 52.752 0.531 RESID 414 (K): CB 32.657 32.657 32.575 0.082 RESID 414 (K): H 8.571 8.571 8.133 0.438 RESID 415 (P): HA 4.293 4.293 4.742 -0.449 RESID 415 (P): C 175.988 175.988 175.861 0.127 RESID 415 (P): CA 63.828 63.828 62.697 1.131 RESID 415 (P): CB 32.447 32.447 32.230 0.217 RESID 416 (D): N 122.538 122.538 119.269 3.269 RESID 416 (D): HA 4.593 4.593 4.689 -0.096 RESID 416 (D): C 175.522 175.522 175.233 0.289 RESID 416 (D): CA 53.044 53.044 53.471 -0.427 RESID 416 (D): CB 43.178 43.178 43.728 -0.550 RESID 416 (D): H 8.134 8.134 7.719 0.415 RESID 417 (N): N 120.148 120.148 122.340 -2.192 RESID 417 (N): HA 4.706 4.706 4.836 -0.130 RESID 417 (N): C 175.776 175.776 175.598 0.178 RESID 417 (N): CA 53.105 53.105 53.855 -0.750 RESID 417 (N): CB 38.952 38.952 38.363 0.589 RESID 417 (N): H 8.985 8.985 8.709 0.276 RESID 418 (R): N 118.912 118.912 119.434 -0.522 RESID 418 (R): HA 4.297 4.297 4.395 -0.098 RESID 418 (R): C 176.089 176.089 177.148 -1.059 RESID 418 (R): CA 56.233 56.233 55.862 0.371 RESID 418 (R): CB 31.657 31.657 30.099 1.558 RESID 418 (R): H 7.893 7.893 7.879 0.014 RESID 419 (G): N 108.419 108.419 106.233 2.186 RESID 419 (G): C 174.846 174.846 174.575 0.271 RESID 419 (G): CA 45.932 45.932 45.018 0.914 RESID 419 (G): H 8.309 8.309 7.811 0.498 RESID 420 (G): N 108.971 108.971 108.447 0.524 RESID 420 (G): C 172.732 172.732 173.569 -0.837 RESID 420 (G): CA 43.680 43.680 44.576 -0.896 RESID 420 (G): H 8.015 8.015 8.190 -0.175 RESID 421 (E): N 116.748 116.748 119.315 -2.567 RESID 421 (E): HA 3.829 3.829 4.169 -0.340 RESID 421 (E): C 175.535 175.535 175.799 -0.264 RESID 421 (E): CA 55.873 55.873 57.136 -1.263 RESID 421 (E): CB 31.224 31.224 30.369 0.855 RESID 421 (E): H 8.377 8.377 8.225 0.152 RESID 422 (V): N 119.246 119.246 120.347 -1.101 RESID 422 (V): HA 4.478 4.478 4.926 -0.448 RESID 422 (V): C 175.544 175.544 175.045 0.499 RESID 422 (V): CA 62.417 62.417 61.553 0.864 RESID 422 (V): CB 33.760 33.760 34.908 -1.148 RESID 422 (V): H 8.257 8.257 8.404 -0.147 RESID 423 (I): N 127.788 127.788 127.454 0.334 RESID 423 (I): HA 4.316 4.316 4.470 -0.154 RESID 423 (I): C 175.218 175.218 175.164 0.054 RESID 423 (I): CA 57.203 57.203 58.548 -1.345 RESID 423 (I): CB 37.669 37.669 39.198 -1.529 RESID 423 (I): H 8.924 8.924 8.288 0.636 RESID 424 (T): N 117.789 117.789 118.607 -0.818 RESID 424 (T): HA 5.574 5.574 5.253 0.321 RESID 424 (T): C 173.765 173.765 173.135 0.630 RESID 424 (T): CA 59.692 59.692 59.782 -0.090 RESID 424 (T): CB 72.495 72.495 70.948 1.547 RESID 424 (T): H 8.920 8.920 8.522 0.398 RESID 425 (A): N 122.011 122.011 123.620 -1.609 RESID 425 (A): HA 4.399 4.399 4.580 -0.181 RESID 425 (A): C 175.323 175.323 175.269 0.054 RESID 425 (A): CA 51.602 51.602 51.719 -0.117 RESID 425 (A): CB 23.187 23.187 21.523 1.664 RESID 425 (A): H 8.481 8.481 8.027 0.454 RESID 426 (S): N 117.354 117.354 120.426 -3.072 RESID 426 (S): HA 5.205 5.205 4.879 0.326 RESID 426 (S): C 173.809 173.809 173.559 0.250 RESID 426 (S): CA 56.733 56.733 59.768 -3.035 RESID 426 (S): CB 63.905 63.905 62.787 1.118 RESID 426 (S): H 8.928 8.928 8.455 0.473 RESID 427 (F): N 118.541 118.541 127.359 -8.818 RESID 427 (F): HA 4.682 4.682 4.665 0.017 RESID 427 (F): C 175.190 175.190 174.706 0.484 RESID 427 (F): CA 57.193 57.193 57.530 -0.337 RESID 427 (F): CB 39.421 39.421 42.724 -3.303 RESID 427 (F): H 8.070 8.070 8.783 -0.713 RESID 428 (D): N 119.471 119.471 126.480 -7.009 RESID 428 (D): HA 4.300 4.300 4.031 0.269 RESID 428 (D): C 175.894 175.894 176.398 -0.504 RESID 428 (D): CA 55.753 55.753 54.348 1.405 RESID 428 (D): CB 39.298 39.298 39.828 -0.530 RESID 428 (D): H 9.523 9.523 8.653 0.870 RESID 429 (G): N 104.321 104.321 103.742 0.579 RESID 429 (G): C 173.634 173.634 173.973 -0.339 RESID 429 (G): CA 45.734 45.734 45.007 0.727 RESID 429 (G): H 8.528 8.528 8.415 0.113 RESID 430 (E): N 118.392 118.392 118.450 -0.058 RESID 430 (E): HA 4.457 4.457 4.620 -0.163 RESID 430 (E): C 174.108 174.108 174.828 -0.720 RESID 430 (E): CA 54.264 54.264 54.088 0.176 RESID 430 (E): CB 34.191 34.191 32.013 2.178 RESID 430 (E): H 7.376 7.376 7.570 -0.194 RESID 431 (T): N 116.177 116.177 116.385 -0.208 RESID 431 (T): HA 4.285 4.285 4.532 -0.247 RESID 431 (T): C 173.086 173.086 174.046 -0.960 RESID 431 (T): CA 62.344 62.344 62.465 -0.121 RESID 431 (T): CB 69.472 69.472 68.285 1.187 RESID 431 (T): H 8.245 8.245 8.455 -0.210 RESID 432 (H): N 126.549 126.549 128.472 -1.923 RESID 432 (H): HA 4.483 4.483 4.734 -0.251 RESID 432 (H): C 173.522 173.522 173.944 -0.422 RESID 432 (H): CA 54.649 54.649 55.411 -0.762 RESID 432 (H): CB 32.778 32.778 31.832 0.946 RESID 432 (H): H 8.786 8.786 8.669 0.117 RESID 433 (S): N 115.502 115.502 121.129 -5.627 RESID 433 (S): HA 5.766 5.766 5.734 0.032 RESID 433 (S): C 173.435 173.435 173.614 -0.179 RESID 433 (S): CA 57.375 57.375 56.633 0.742 RESID 433 (S): CB 66.281 66.281 65.343 0.938 RESID 433 (S): H 8.630 8.630 8.321 0.309 RESID 434 (I): N 121.303 121.303 118.339 2.964 RESID 434 (I): HA 4.510 4.510 4.808 -0.298 RESID 434 (I): C 173.238 173.238 174.058 -0.820 RESID 434 (I): CA 59.345 59.345 59.410 -0.065 RESID 434 (I): CB 43.489 43.489 41.327 2.162 RESID 434 (I): H 9.067 9.067 8.884 0.183 RESID 435 (Q): N 119.719 119.719 118.827 0.892 RESID 435 (Q): HA 4.764 4.764 5.154 -0.390 RESID 435 (Q): C 176.584 176.584 175.339 1.245 RESID 435 (Q): CA 54.171 54.171 54.564 -0.393 RESID 435 (Q): CB 30.372 30.372 31.645 -1.274 RESID 435 (Q): H 8.135 8.135 8.335 -0.200 RESID 436 (L): N 121.731 121.731 122.332 -0.601 RESID 436 (L): HA 4.161 4.161 4.959 -0.798 RESID 436 (L): CA 52.717 52.717 51.394 1.323 RESID 436 (L): CB 40.260 40.260 43.702 -3.442 RESID 436 (L): H 8.756 8.756 8.900 -0.144 RESID 437 (P): HA 4.472 4.472 4.593 -0.121 RESID 437 (P): CA 61.389 61.389 61.239 0.150 RESID 437 (P): CB 30.180 30.180 31.132 -0.952 RESID 438 (P): HA 4.117 4.117 4.743 -0.626 RESID 438 (P): C 176.051 176.051 176.342 -0.291 RESID 438 (P): CA 62.915 62.915 62.403 0.512 RESID 438 (P): CB 30.753 30.753 31.973 -1.220 RESID 439 (V): N 121.526 121.526 120.965 0.561 RESID 439 (V): HA 3.931 3.931 4.385 -0.454 RESID 439 (V): CA 61.197 61.197 60.291 0.906 RESID 439 (V): CB 34.106 34.106 34.180 -0.074 RESID 439 (V): H 7.940 7.940 7.945 -0.005 RESID 440 (N): HA 4.788 4.788 4.786 0.002 RESID 440 (N): C 174.227 174.227 173.970 0.257 RESID 440 (N): CA 52.810 52.810 52.797 0.013 RESID 440 (N): CB 40.085 40.085 39.139 0.946 RESID 441 (S): N 111.640 111.640 114.295 -2.655 RESID 441 (S): HA 4.811 4.811 4.711 0.100 RESID 441 (S): C 173.989 173.989 174.675 -0.686 RESID 441 (S): CA 56.309 56.309 55.740 0.568 RESID 441 (S): CB 66.096 66.096 65.046 1.050 RESID 441 (S): H 7.356 7.356 7.655 -0.299 RESID 442 (A): N 126.621 126.621 130.149 -3.528 RESID 442 (A): HA 3.750 3.750 4.414 -0.664 RESID 442 (A): C 178.819 178.819 178.786 0.033 RESID 442 (A): CA 55.781 55.781 54.287 1.494 RESID 442 (A): CB 17.984 17.984 18.921 -0.937 RESID 442 (A): H 9.007 9.007 8.877 0.130 RESID 443 (S): N 112.044 112.044 114.837 -2.793 RESID 443 (S): HA 4.024 4.024 4.292 -0.268 RESID 443 (S): C 177.346 177.346 176.025 1.321 RESID 443 (S): CA 61.536 61.536 61.160 0.376 RESID 443 (S): CB 61.888 61.888 63.292 -1.404 RESID 443 (S): H 8.535 8.535 8.082 0.453 RESID 444 (F): N 121.807 121.807 121.827 -0.020 RESID 444 (F): HA 4.197 4.197 4.480 -0.283 RESID 444 (F): C 177.999 177.999 176.140 1.859 RESID 444 (F): CA 61.065 61.065 58.924 2.141 RESID 444 (F): CB 39.127 39.127 39.411 -0.284 RESID 444 (F): H 7.765 7.765 7.378 0.387 RESID 445 (A): N 121.823 121.823 124.184 -2.361 RESID 445 (A): HA 3.808 3.808 4.045 -0.237 RESID 445 (A): C 178.449 178.449 179.189 -0.740 RESID 445 (A): CA 55.452 55.452 55.522 -0.070 RESID 445 (A): CB 18.226 18.226 18.196 0.030 RESID 445 (A): H 7.819 7.819 7.729 0.090 RESID 446 (L): N 116.706 116.706 117.288 -0.582 RESID 446 (L): HA 3.948 3.948 4.033 -0.085 RESID 446 (L): C 179.665 179.665 178.735 0.930 RESID 446 (L): CA 57.702 57.702 57.062 0.640 RESID 446 (L): CB 40.517 40.517 41.511 -0.994 RESID 446 (L): H 8.349 8.349 7.692 0.657 RESID 447 (R): N 121.262 121.262 119.427 1.835 RESID 447 (R): HA 4.037 4.037 3.904 0.133 RESID 447 (R): C 178.344 178.344 178.593 -0.249 RESID 447 (R): CA 59.089 59.089 58.761 0.328 RESID 447 (R): CB 30.070 30.070 29.271 0.799 RESID 447 (R): H 7.861 7.861 7.495 0.366 RESID 448 (F): N 121.152 121.152 119.894 1.258 RESID 448 (F): HA 3.832 3.832 4.269 -0.437 RESID 448 (F): C 179.049 179.049 177.414 1.635 RESID 448 (F): CA 62.009 62.009 61.389 0.620 RESID 448 (F): CB 38.523 38.523 39.123 -0.600 RESID 448 (F): H 8.288 8.288 7.832 0.456 RESID 449 (L): N 119.715 119.715 114.815 4.900 RESID 449 (L): HA 3.995 3.995 4.672 -0.677 RESID 449 (L): C 178.491 178.491 178.578 -0.087 RESID 449 (L): CA 57.757 57.757 56.625 1.132 RESID 449 (L): CB 41.865 41.865 40.930 0.935 RESID 449 (L): H 8.304 8.304 7.575 0.729 RESID 450 (E): N 122.098 122.098 122.494 -0.396 RESID 450 (E): HA 3.943 3.943 3.913 0.030 RESID 450 (E): C 179.460 179.460 178.928 0.532 RESID 450 (E): CA 59.762 59.762 60.500 -0.738 RESID 450 (E): CB 29.477 29.477 29.356 0.121 RESID 450 (E): H 8.488 8.488 8.275 0.213 RESID 451 (N): N 118.672 118.672 116.775 1.897 RESID 451 (N): HA 4.322 4.322 4.473 -0.151 RESID 451 (N): C 177.302 177.302 176.932 0.370 RESID 451 (N): CA 56.468 56.468 56.032 0.436 RESID 451 (N): CB 38.152 38.152 38.541 -0.389 RESID 451 (N): H 7.901 7.901 7.589 0.312 RESID 452 (F): N 123.458 123.458 121.265 2.193 RESID 452 (F): HA 4.230 4.230 4.257 -0.027 RESID 452 (F): C 177.395 177.395 177.125 0.270 RESID 452 (F): CA 60.047 60.047 61.199 -1.152 RESID 452 (F): CB 39.763 39.763 38.974 0.789 RESID 452 (F): H 8.269 8.269 7.784 0.485 RESID 453 (C): N 115.813 115.813 117.751 -1.938 RESID 453 (C): HA 3.728 3.728 3.680 0.048 RESID 453 (C): C 176.686 176.686 176.655 0.031 RESID 453 (C): CA 63.924 63.924 63.592 0.332 RESID 453 (C): CB 26.763 26.763 27.374 -0.611 RESID 453 (C): H 8.772 8.772 8.524 0.248 RESID 454 (H): N 118.967 118.967 119.892 -0.925 RESID 454 (H): HA 4.371 4.371 4.268 0.103 RESID 454 (H): C 179.794 179.794 177.071 2.723 RESID 454 (H): CA 59.346 59.346 60.075 -0.729 RESID 454 (H): CB 28.410 28.410 29.886 -1.476 RESID 454 (H): H 8.104 8.104 7.997 0.107 RESID 455 (S): N 119.235 119.235 115.763 3.472 RESID 455 (S): C 173.964 173.964 175.892 -1.928 RESID 455 (S): CB 62.099 62.099 62.879 -0.780 RESID 455 (S): H 8.061 8.061 7.820 0.241 RESID 456 (L): N 117.677 117.677 118.628 -0.951 RESID 456 (L): HA 3.668 3.668 3.778 -0.110 RESID 456 (L): C 175.180 175.180 176.959 -1.779 RESID 456 (L): CA 54.884 54.884 55.404 -0.520 RESID 456 (L): CB 42.982 42.982 41.683 1.299 RESID 456 (L): H 7.059 7.059 7.185 -0.126 RESID 457 (Q): N 113.249 113.249 111.718 1.531 RESID 457 (Q): HA 3.794 3.794 3.888 -0.094 RESID 457 (Q): C 174.008 174.008 174.783 -0.775 RESID 457 (Q): CA 56.859 56.859 56.533 0.326 RESID 457 (Q): CB 26.526 26.526 26.270 0.255 RESID 457 (Q): H 7.571 7.571 7.417 0.154 RESID 458 (C): N 114.503 114.503 117.352 -2.849 RESID 458 (C): HA 4.775 4.775 4.551 0.224 RESID 458 (C): C 174.218 174.218 173.576 0.642 RESID 458 (C): CA 54.632 54.632 57.430 -2.798 RESID 458 (C): CB 28.596 28.596 29.807 -1.211 RESID 458 (C): H 8.131 8.131 7.560 0.571 RESID 459 (D): N 118.622 118.622 122.996 -4.374 RESID 459 (D): HA 4.212 4.212 4.679 -0.467 RESID 459 (D): C 175.727 175.727 174.996 0.731 RESID 459 (D): CA 56.014 56.014 54.095 1.919 RESID 459 (D): CB 41.918 41.918 44.432 -2.514 RESID 459 (D): H 8.280 8.280 8.094 0.186 RESID 460 (N): N 116.738 116.738 119.295 -2.557 RESID 460 (N): HA 4.657 4.657 4.279 0.378 RESID 460 (N): C 173.921 173.921 175.133 -1.212 RESID 460 (N): CA 53.453 53.453 54.157 -0.705 RESID 460 (N): CB 38.186 38.186 38.438 -0.252 RESID 460 (N): H 8.851 8.851 8.796 0.055 RESID 461 (L): N 118.177 118.177 118.872 -0.695 RESID 461 (L): HA 4.172 4.172 4.582 -0.410 RESID 461 (L): C 174.707 174.707 175.956 -1.249 RESID 461 (L): CA 57.495 57.495 56.773 0.722 RESID 461 (L): CB 44.484 44.484 42.301 2.183 RESID 461 (L): H 7.823 7.823 7.969 -0.146 RESID 462 (L): N 112.916 112.916 111.787 1.129 RESID 462 (L): HA 5.754 5.754 5.519 0.235 RESID 462 (L): C 177.350 177.350 175.279 2.071 RESID 462 (L): CA 52.335 52.335 53.076 -0.741 RESID 462 (L): CB 44.914 44.914 45.235 -0.321 RESID 462 (L): H 7.537 7.537 7.386 0.151 RESID 463 (S): N 113.745 113.745 112.665 1.080 RESID 463 (S): HA 4.683 4.683 4.631 0.052 RESID 463 (S): C 173.358 173.358 174.490 -1.132 RESID 463 (S): CA 56.643 56.643 58.352 -1.709 RESID 463 (S): CB 65.490 65.490 65.826 -0.336 RESID 463 (S): H 8.533 8.533 8.274 0.259 RESID 464 (S): N 120.184 120.184 117.942 2.242 RESID 464 (S): HA 4.915 4.915 4.501 0.414 RESID 464 (S): C 173.149 173.149 174.590 -1.441 RESID 464 (S): CA 59.481 59.481 59.808 -0.327 RESID 464 (S): CB 63.716 63.716 63.472 0.244 RESID 464 (S): H 8.763 8.763 8.811 -0.048 RESID 465 (Q): N 121.923 121.923 119.502 2.421 RESID 465 (Q): HA 4.516 4.516 4.772 -0.256 RESID 465 (Q): CA 52.438 52.438 52.419 0.019 RESID 465 (Q): CB 29.992 29.992 28.139 1.853 RESID 465 (Q): H 8.197 8.197 7.932 0.265 RESID 466 (P): HA 3.153 3.153 3.994 -0.841 RESID 466 (P): C 176.898 176.898 176.544 0.354 RESID 466 (P): CA 62.110 62.110 62.396 -0.286 RESID 466 (P): CB 31.890 31.890 32.344 -0.454 RESID 467 (F): N 120.533 120.533 116.199 4.334 RESID 467 (F): HA 4.175 4.175 4.386 -0.211 RESID 467 (F): C 175.453 175.453 175.736 -0.283 RESID 467 (F): CA 58.881 58.881 59.497 -0.616 RESID 467 (F): CB 39.737 39.737 38.868 0.869 RESID 467 (F): H 8.466 8.466 8.455 0.011 N HA C CA CB H RESID 353 (M): 0.048 -0.643 ----- -1.605 -0.486 -0.148 RESID 354 (M): ----- -0.303 1.216 2.139 -2.784 ----- RESID 355 (S): 3.797 -0.091 -0.426 0.865 -0.435 -0.168 RESID 356 (T): 4.079 -0.360 -0.399 0.474 0.138 0.124 RESID 357 (V): -0.197 -0.128 -2.065 0.203 0.573 -0.258 RESID 358 (C): 2.051 0.265 -1.797 0.478 1.269 -0.871 RESID 359 (V): -3.725 0.047 -0.613 -0.629 1.504 -0.440 RESID 360 (Y): 2.838 -0.167 -0.566 1.885 0.731 0.857 RESID 361 (V): -5.738 0.440 -0.609 -1.451 3.337 -0.065 RESID 362 (N): -0.643 -0.919 -0.884 -0.346 -2.009 0.771 RESID 363 (K): -2.415 -0.316 -0.856 -1.138 -0.349 0.291 RESID 364 (H): -2.436 0.153 -1.122 -1.600 -0.564 -0.379 RESID 365 (G): 0.275 ----- 9.062 0.297 ----- -0.494 RESID 366 (N): -0.518 0.309 0.546 -0.262 -0.490 -0.083 RESID 367 (F): 2.034 0.035 -0.039 -2.854 -1.381 0.163 RESID 368 (G): 0.422 ----- ----- 0.515 ----- -0.017 RESID 369 (P): ----- -0.278 1.365 0.661 0.950 ----- RESID 370 (H): -2.486 0.276 1.690 -1.371 2.554 1.482 RESID 371 (L): 0.725 0.067 -0.764 0.133 -0.668 -1.060 RESID 372 (D): -1.208 -0.276 ----- -0.776 -1.383 0.194 RESID 373 (P): ----- -0.519 0.390 0.388 0.827 ----- RESID 374 (K): -3.641 -0.379 -0.040 0.609 -0.496 -0.017 RESID 375 (R): -4.555 -0.033 0.978 -1.076 0.499 -1.218 RESID 376 (I): 3.717 -0.223 0.816 -1.491 -1.667 -0.205 RESID 377 (Q): -1.777 -0.524 -0.951 0.608 -0.309 -0.155 RESID 378 (Q): -2.584 -0.136 -0.861 -0.821 -0.187 -0.697 RESID 379 (L): 1.975 -0.442 ----- 1.062 0.017 -0.132 RESID 380 (P): ----- -0.016 -3.019 -0.172 -0.488 ----- RESID 381 (D): -0.987 -0.325 0.310 1.074 0.372 -0.579 RESID 382 (H): -2.003 0.306 -1.624 -0.165 -0.547 -0.237 RESID 383 (F): -3.618 -0.211 0.075 0.088 2.237 0.923 RESID 384 (G): -1.032 ----- ----- -0.733 ----- 0.442 RESID 385 (P): ----- -0.030 -0.181 -1.554 2.592 ----- RESID 386 (G): 1.053 ----- ----- 0.467 ----- 0.020 RESID 387 (P): ----- -0.203 1.311 0.268 -0.315 ----- RESID 388 (V): -3.706 -0.182 -2.043 -0.153 -0.579 -0.189 RESID 389 (N): -1.875 -0.492 -1.730 0.792 -0.978 -0.108 RESID 390 (V): 0.586 -0.222 -0.690 -0.092 0.701 -0.821 RESID 391 (V): -0.617 -0.331 -0.882 0.765 0.211 -0.114 RESID 392 (L): -0.196 -0.415 -0.593 0.128 0.615 0.485 RESID 393 (R): -2.430 -0.513 -1.055 0.980 -0.756 -0.415 RESID 394 (R): -2.706 -0.217 1.866 2.923 1.535 0.308 RESID 395 (I): -0.399 -1.085 -0.560 1.475 0.934 0.930 RESID 396 (V): 1.390 -0.509 -0.307 0.348 -0.090 0.445 RESID 397 (Q): -0.183 -0.303 -0.764 -0.356 1.397 0.371 RESID 398 (A): -3.387 0.101 0.892 0.576 -0.261 0.184 RESID 399 (C): -0.854 -0.360 -0.037 1.186 -0.812 0.290 RESID 400 (V): -0.162 -0.425 1.302 1.164 -0.188 -0.181 RESID 401 (D): 0.826 -0.033 0.649 0.297 -1.066 1.010 RESID 402 (C): -2.758 -0.313 -0.694 1.820 0.929 -0.019 RESID 403 (A): 0.647 -0.567 1.989 2.510 0.563 -0.020 RESID 404 (L): 0.233 -0.252 ----- 2.709 0.378 0.242 RESID 405 (E): ----- 0.501 -1.808 -2.144 1.310 ----- RESID 406 (T): 7.194 -0.511 -1.239 1.544 0.472 -0.253 RESID 407 (K): -1.821 -1.693 0.311 0.439 1.022 0.057 RESID 408 (T): 0.858 -0.880 -1.753 0.368 -1.284 -0.560 RESID 409 (V): -3.611 -0.591 -1.207 0.476 0.441 -1.137 RESID 410 (F): -1.959 -0.701 0.465 3.270 1.549 -0.309 RESID 411 (G): -4.472 ----- -0.528 0.186 ----- -0.443 RESID 412 (Y): -2.259 -0.163 1.824 0.871 -0.533 -0.258 RESID 413 (L): 6.083 -0.550 1.204 0.183 -3.426 0.193 RESID 414 (K): 6.035 -0.147 ----- 0.531 0.082 0.438 RESID 415 (P): ----- -0.449 0.127 1.131 0.217 ----- RESID 416 (D): 3.269 -0.096 0.289 -0.427 -0.550 0.415 RESID 417 (N): -2.192 -0.130 0.178 -0.750 0.589 0.276 RESID 418 (R): -0.522 -0.098 -1.059 0.371 1.558 0.014 RESID 419 (G): 2.186 ----- 0.271 0.914 ----- 0.498 RESID 420 (G): 0.524 ----- -0.837 -0.896 ----- -0.175 RESID 421 (E): -2.567 -0.340 -0.264 -1.263 0.855 0.152 RESID 422 (V): -1.101 -0.448 0.499 0.864 -1.148 -0.147 RESID 423 (I): 0.334 -0.154 0.054 -1.345 -1.529 0.636 RESID 424 (T): -0.818 0.321 0.630 -0.090 1.547 0.398 RESID 425 (A): -1.609 -0.181 0.054 -0.117 1.664 0.454 RESID 426 (S): -3.072 0.326 0.250 -3.035 1.118 0.473 RESID 427 (F): -8.818 0.017 0.484 -0.337 -3.303 -0.713 RESID 428 (D): -7.009 0.269 -0.504 1.405 -0.530 0.870 RESID 429 (G): 0.579 ----- -0.339 0.727 ----- 0.113 RESID 430 (E): -0.058 -0.163 -0.720 0.176 2.178 -0.194 RESID 431 (T): -0.208 -0.247 -0.960 -0.121 1.187 -0.210 RESID 432 (H): -1.923 -0.251 -0.422 -0.762 0.946 0.117 RESID 433 (S): -5.627 0.032 -0.179 0.742 0.938 0.309 RESID 434 (I): 2.964 -0.298 -0.820 -0.065 2.162 0.183 RESID 435 (Q): 0.892 -0.390 1.245 -0.393 -1.274 -0.200 RESID 436 (L): -0.601 -0.798 ----- 1.323 -3.442 -0.144 RESID 437 (P): ----- -0.121 ----- 0.150 -0.952 ----- RESID 438 (P): ----- -0.626 -0.291 0.512 -1.220 ----- RESID 439 (V): 0.561 -0.454 ----- 0.906 -0.074 -0.005 RESID 440 (N): ----- 0.002 0.257 0.013 0.946 ----- RESID 441 (S): -2.655 0.100 -0.686 0.568 1.050 -0.299 RESID 442 (A): -3.528 -0.664 0.033 1.494 -0.937 0.130 RESID 443 (S): -2.793 -0.268 1.321 0.376 -1.404 0.453 RESID 444 (F): -0.020 -0.283 1.859 2.141 -0.284 0.387 RESID 445 (A): -2.361 -0.237 -0.740 -0.070 0.030 0.090 RESID 446 (L): -0.582 -0.085 0.930 0.640 -0.994 0.657 RESID 447 (R): 1.835 0.133 -0.249 0.328 0.799 0.366 RESID 448 (F): 1.258 -0.437 1.635 0.620 -0.600 0.456 RESID 449 (L): 4.900 -0.677 -0.087 1.132 0.935 0.729 RESID 450 (E): -0.396 0.030 0.532 -0.738 0.121 0.213 RESID 451 (N): 1.897 -0.151 0.370 0.436 -0.389 0.312 RESID 452 (F): 2.193 -0.027 0.270 -1.152 0.789 0.485 RESID 453 (C): -1.938 0.048 0.031 0.332 -0.611 0.248 RESID 454 (H): -0.925 0.103 2.723 -0.729 -1.476 0.107 RESID 455 (S): 3.472 ----- -1.928 ----- -0.780 0.241 RESID 456 (L): -0.951 -0.110 -1.779 -0.520 1.299 -0.126 RESID 457 (Q): 1.531 -0.094 -0.775 0.326 0.255 0.154 RESID 458 (C): -2.849 0.224 0.642 -2.798 -1.211 0.571 RESID 459 (D): -4.374 -0.467 0.731 1.919 -2.514 0.186 RESID 460 (N): -2.557 0.378 -1.212 -0.705 -0.252 0.055 RESID 461 (L): -0.695 -0.410 -1.249 0.722 2.183 -0.146 RESID 462 (L): 1.129 0.235 2.071 -0.741 -0.321 0.151 RESID 463 (S): 1.080 0.052 -1.132 -1.709 -0.336 0.259 RESID 464 (S): 2.242 0.414 -1.441 -0.327 0.244 -0.048 RESID 465 (Q): 2.421 -0.256 ----- 0.019 1.853 0.265 RESID 466 (P): ----- -0.841 0.354 -0.286 -0.454 ----- RESID 467 (F): 4.334 -0.211 -0.283 -0.616 0.869 0.011 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 103 Average Difference: 0.478 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 123 Average Difference: 0.203 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.384 ppm Count: 104 Average Difference: 0.050 +/- 1.390 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 115 Average Difference: -0.160 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 108 Average Difference: -0.066 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 103 Average Difference: -0.070 +/- 0.456 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.722 -0.199 RESID 352 (H): C 175.278 175.278 174.374 0.904 RESID 352 (H): CA 56.560 56.560 55.045 1.515 RESID 352 (H): CB 30.832 30.832 30.910 -0.078 RESID 353 (M): N 121.809 121.809 122.510 -0.701 RESID 353 (M): HA 3.712 3.712 4.531 -0.819 RESID 353 (M): CA 55.533 55.533 55.384 0.149 RESID 353 (M): CB 32.769 32.769 33.216 -0.447 RESID 353 (M): H 8.237 8.237 8.354 -0.117 RESID 354 (M): HA 4.566 4.566 4.644 -0.078 RESID 354 (M): C 176.111 176.111 175.488 0.623 RESID 354 (M): CA 55.274 55.274 55.468 -0.194 RESID 354 (M): CB 32.729 32.729 33.346 -0.617 RESID 355 (S): N 118.671 118.671 114.496 4.175 RESID 355 (S): HA 4.464 4.464 4.581 -0.117 RESID 355 (S): C 173.575 173.575 174.179 -0.604 RESID 355 (S): CA 58.925 58.925 58.569 0.356 RESID 355 (S): CB 64.029 64.029 64.208 -0.179 RESID 355 (S): H 8.302 8.302 8.613 -0.311 RESID 356 (T): N 115.456 115.456 113.934 1.522 RESID 356 (T): HA 4.834 4.834 5.108 -0.274 RESID 356 (T): C 173.087 173.087 173.410 -0.323 RESID 356 (T): CA 60.303 60.303 60.674 -0.371 RESID 356 (T): CB 72.009 72.009 71.500 0.509 RESID 356 (T): H 8.011 8.011 8.124 -0.113 RESID 357 (V): N 117.923 117.923 119.725 -1.802 RESID 357 (V): HA 4.481 4.481 4.615 -0.134 RESID 357 (V): C 171.401 171.401 173.740 -2.339 RESID 357 (V): CA 60.284 60.284 60.131 0.153 RESID 357 (V): CB 35.849 35.849 35.873 -0.024 RESID 357 (V): H 8.562 8.562 8.706 -0.144 RESID 358 (C): N 125.284 125.284 119.762 5.522 RESID 358 (C): HA 4.976 4.976 5.289 -0.313 RESID 358 (C): C 172.572 172.572 174.712 -2.140 RESID 358 (C): CA 57.114 57.114 56.971 0.143 RESID 358 (C): CB 29.140 29.140 28.875 0.265 RESID 358 (C): H 7.865 7.865 8.822 -0.957 RESID 359 (V): N 125.792 125.792 119.064 6.728 RESID 359 (V): HA 4.355 4.355 4.750 -0.395 RESID 359 (V): C 173.812 173.812 174.117 -0.305 RESID 359 (V): CA 60.846 60.846 59.496 1.350 RESID 359 (V): CB 35.405 35.405 33.822 1.583 RESID 359 (V): H 8.481 8.481 8.638 -0.157 RESID 360 (Y): N 127.355 127.355 121.147 6.208 RESID 360 (Y): HA 4.629 4.629 4.908 -0.279 RESID 360 (Y): C 174.724 174.724 175.742 -1.018 RESID 360 (Y): CA 58.565 58.565 56.442 2.123 RESID 360 (Y): CB 40.074 40.074 39.097 0.977 RESID 360 (Y): H 9.475 9.475 8.532 0.943 RESID 361 (V): N 120.276 120.276 125.836 -5.560 RESID 361 (V): HA 4.631 4.631 4.109 0.522 RESID 361 (V): C 175.388 175.388 175.877 -0.489 RESID 361 (V): CA 60.913 60.913 63.076 -2.163 RESID 361 (V): CB 34.079 34.079 31.379 2.700 RESID 361 (V): H 7.988 7.988 7.731 0.257 RESID 362 (N): N 126.964 126.964 127.646 -0.682 RESID 362 (N): HA 4.017 4.017 5.030 -1.013 RESID 362 (N): C 175.159 175.159 175.922 -0.763 RESID 362 (N): CA 51.243 51.243 51.330 -0.087 RESID 362 (N): CB 36.264 36.264 38.557 -2.293 RESID 362 (N): H 9.161 9.161 8.362 0.799 RESID 363 (K): N 123.352 123.352 125.332 -1.980 RESID 363 (K): HA 3.870 3.870 4.289 -0.419 RESID 363 (K): C 176.047 176.047 176.698 -0.651 RESID 363 (K): CA 57.107 57.107 57.231 -0.124 RESID 363 (K): CB 31.373 31.373 31.524 -0.151 RESID 363 (K): H 8.314 8.314 8.231 0.083 RESID 364 (H): N 116.075 116.075 118.718 -2.643 RESID 364 (H): HA 4.689 4.689 4.568 0.121 RESID 364 (H): C 174.715 174.715 175.614 -0.899 RESID 364 (H): CA 55.012 55.012 56.948 -1.936 RESID 364 (H): CB 29.891 29.891 30.410 -0.519 RESID 364 (H): H 7.570 7.570 7.864 -0.294 RESID 365 (G): N 108.156 108.156 108.443 -0.287 RESID 365 (G): C 182.453 182.453 173.598 8.855 RESID 365 (G): CA 44.529 44.529 44.306 0.223 RESID 365 (G): H 6.994 6.994 7.416 -0.422 RESID 366 (N): N 116.480 116.480 118.236 -1.756 RESID 366 (N): HA 4.346 4.346 4.153 0.193 RESID 366 (N): C 175.230 175.230 175.421 -0.191 RESID 366 (N): CA 52.012 52.012 52.593 -0.581 RESID 366 (N): CB 38.691 38.691 39.696 -1.005 RESID 366 (N): H 7.784 7.784 7.928 -0.144 RESID 367 (F): N 122.388 122.388 120.741 1.647 RESID 367 (F): HA 4.516 4.516 4.373 0.143 RESID 367 (F): C 175.900 175.900 175.708 0.192 RESID 367 (F): CA 56.533 56.533 59.401 -2.868 RESID 367 (F): CB 38.597 38.597 39.371 -0.774 RESID 367 (F): H 8.008 8.008 8.034 -0.026 RESID 368 (G): N 104.827 104.827 104.904 -0.077 RESID 368 (G): CA 45.856 45.856 45.943 -0.087 RESID 368 (G): H 7.876 7.876 8.017 -0.141 RESID 369 (P): HA 4.287 4.287 4.518 -0.231 RESID 369 (P): C 177.708 177.708 177.095 0.613 RESID 369 (P): CA 63.706 63.706 64.091 -0.385 RESID 369 (P): CB 32.371 32.371 31.613 0.758 RESID 370 (H): N 115.028 115.028 115.503 -0.475 RESID 370 (H): HA 4.824 4.824 4.343 0.481 RESID 370 (H): C 176.449 176.449 174.177 2.272 RESID 370 (H): CA 56.534 56.534 57.030 -0.496 RESID 370 (H): CB 32.481 32.481 28.800 3.681 RESID 370 (H): H 9.004 9.004 8.918 0.086 RESID 371 (L): N 118.831 118.831 118.953 -0.122 RESID 371 (L): HA 4.600 4.600 4.225 0.375 RESID 371 (L): C 174.200 174.200 175.599 -1.399 RESID 371 (L): CA 53.438 53.438 53.131 0.307 RESID 371 (L): CB 44.013 44.013 43.060 0.953 RESID 371 (L): H 6.418 6.418 7.007 -0.589 RESID 372 (D): N 121.305 121.305 122.008 -0.703 RESID 372 (D): HA 4.542 4.542 4.658 -0.116 RESID 372 (D): CA 50.994 50.994 52.400 -1.406 RESID 372 (D): CB 42.051 42.051 42.993 -0.942 RESID 372 (D): H 8.647 8.647 8.173 0.474 RESID 373 (P): HA 3.676 3.676 4.026 -0.350 RESID 373 (P): C 178.307 178.307 178.643 -0.336 RESID 373 (P): CA 65.051 65.051 65.128 -0.077 RESID 373 (P): CB 32.584 32.584 31.658 0.926 RESID 374 (K): N 114.433 114.433 118.693 -4.260 RESID 374 (K): HA 3.876 3.876 4.044 -0.168 RESID 374 (K): C 179.536 179.536 179.417 0.119 RESID 374 (K): CA 58.895 58.895 59.096 -0.202 RESID 374 (K): CB 31.988 31.988 31.870 0.118 RESID 374 (K): H 7.822 7.822 7.760 0.062 RESID 375 (R): N 116.776 116.776 119.508 -2.732 RESID 375 (R): HA 4.071 4.071 4.078 -0.007 RESID 375 (R): C 179.533 179.533 178.842 0.691 RESID 375 (R): CA 58.171 58.171 59.056 -0.885 RESID 375 (R): CB 30.703 30.703 30.068 0.635 RESID 375 (R): H 6.934 6.934 7.958 -1.024 RESID 376 (I): N 122.312 122.312 117.383 4.929 RESID 376 (I): HA 3.608 3.608 3.997 -0.389 RESID 376 (I): C 178.165 178.165 176.529 1.636 RESID 376 (I): CA 62.301 62.301 62.973 -0.672 RESID 376 (I): CB 35.290 35.290 37.592 -2.302 RESID 376 (I): H 7.859 7.859 7.699 0.160 RESID 377 (Q): N 113.627 113.627 115.704 -2.077 RESID 377 (Q): HA 3.675 3.675 4.285 -0.610 RESID 377 (Q): C 176.527 176.527 177.881 -1.354 RESID 377 (Q): CA 58.008 58.008 56.882 1.126 RESID 377 (Q): CB 28.114 28.114 28.784 -0.670 RESID 377 (Q): H 7.436 7.436 7.426 0.010 RESID 378 (Q): N 113.878 113.878 117.459 -3.581 RESID 378 (Q): HA 4.151 4.151 4.214 -0.063 RESID 378 (Q): C 176.485 176.485 177.165 -0.680 RESID 378 (Q): CA 55.275 55.275 56.630 -1.355 RESID 378 (Q): CB 29.305 29.305 29.139 0.166 RESID 378 (Q): H 6.911 6.911 7.586 -0.675 RESID 379 (L): N 120.809 120.809 118.422 2.387 RESID 379 (L): HA 4.209 4.209 4.568 -0.359 RESID 379 (L): CA 54.029 54.029 52.594 1.435 RESID 379 (L): CB 40.701 40.701 40.325 0.376 RESID 379 (L): H 7.368 7.368 7.481 -0.113 RESID 380 (P): HA 4.202 4.202 4.243 -0.041 RESID 380 (P): C 173.563 173.563 176.254 -2.691 RESID 380 (P): CA 62.226 62.226 63.213 -0.987 RESID 380 (P): CB 31.809 31.809 31.936 -0.127 RESID 381 (D): N 114.823 114.823 119.310 -4.487 RESID 381 (D): HA 4.226 4.226 4.525 -0.299 RESID 381 (D): C 176.275 176.275 175.389 0.886 RESID 381 (D): CA 56.506 56.506 54.684 1.821 RESID 381 (D): CB 41.676 41.676 41.258 0.417 RESID 381 (D): H 7.938 7.938 8.364 -0.426 RESID 382 (H): N 109.071 109.071 111.724 -2.653 RESID 382 (H): HA 5.004 5.004 4.712 0.292 RESID 382 (H): C 171.825 171.825 173.243 -1.418 RESID 382 (H): CA 54.485 54.485 54.662 -0.177 RESID 382 (H): CB 31.499 31.499 31.511 -0.012 RESID 382 (H): H 6.907 6.907 7.089 -0.182 RESID 383 (F): N 118.808 118.808 121.722 -2.914 RESID 383 (F): HA 4.416 4.416 4.650 -0.234 RESID 383 (F): C 174.826 174.826 174.383 0.443 RESID 383 (F): CA 56.869 56.869 56.989 -0.120 RESID 383 (F): CB 42.487 42.487 39.884 2.603 RESID 383 (F): H 9.270 9.270 8.283 0.987 RESID 384 (G): N 109.983 109.983 110.704 -0.721 RESID 384 (G): CA 43.554 43.554 44.700 -1.146 RESID 384 (G): H 8.620 8.620 8.128 0.492 RESID 385 (P): HA 4.793 4.793 4.994 -0.201 RESID 385 (P): C 176.664 176.664 176.440 0.224 RESID 385 (P): CA 60.975 60.975 62.047 -1.072 RESID 385 (P): CB 34.365 34.365 32.003 2.362 RESID 386 (G): N 111.540 111.540 111.520 0.020 RESID 386 (G): CA 45.305 45.305 44.502 0.803 RESID 386 (G): H 8.149 8.149 8.479 -0.330 RESID 387 (P): HA 4.560 4.560 4.805 -0.245 RESID 387 (P): C 178.960 178.960 177.096 1.864 RESID 387 (P): CA 62.677 62.677 62.003 0.674 RESID 387 (P): CB 32.718 32.718 32.622 0.096 RESID 388 (V): N 120.620 120.620 123.319 -2.699 RESID 388 (V): HA 3.408 3.408 3.666 -0.258 RESID 388 (V): C 174.968 174.968 176.917 -1.949 RESID 388 (V): CA 66.130 66.130 66.315 -0.185 RESID 388 (V): CB 31.487 31.487 32.321 -0.834 RESID 388 (V): H 8.199 8.199 8.271 -0.072 RESID 389 (N): N 115.337 115.337 116.552 -1.215 RESID 389 (N): HA 3.999 3.999 4.323 -0.324 RESID 389 (N): C 175.824 175.824 177.537 -1.713 RESID 389 (N): CA 57.233 57.233 56.734 0.499 RESID 389 (N): CB 37.039 37.039 37.924 -0.885 RESID 389 (N): H 8.482 8.482 8.355 0.127 RESID 390 (V): N 120.067 120.067 119.735 0.332 RESID 390 (V): HA 3.369 3.369 3.606 -0.237 RESID 390 (V): C 177.214 177.214 177.638 -0.424 RESID 390 (V): CA 65.722 65.722 66.314 -0.591 RESID 390 (V): CB 32.628 32.628 31.731 0.897 RESID 390 (V): H 6.572 6.572 7.679 -1.107 RESID 391 (V): N 119.134 119.134 119.396 -0.262 RESID 391 (V): HA 3.194 3.194 3.553 -0.359 RESID 391 (V): C 177.129 177.129 177.948 -0.819 RESID 391 (V): CA 67.411 67.411 66.850 0.561 RESID 391 (V): CB 31.914 31.914 31.274 0.640 RESID 391 (V): H 7.999 7.999 8.142 -0.143 RESID 392 (L): N 117.128 117.128 117.668 -0.540 RESID 392 (L): HA 3.678 3.678 4.102 -0.424 RESID 392 (L): C 177.318 177.318 177.975 -0.657 RESID 392 (L): CA 58.536 58.536 58.359 0.177 RESID 392 (L): CB 41.671 41.671 40.834 0.837 RESID 392 (L): H 8.138 8.138 7.456 0.682 RESID 393 (R): N 116.738 116.738 119.463 -2.725 RESID 393 (R): HA 3.407 3.407 3.926 -0.519 RESID 393 (R): C 177.184 177.184 178.246 -1.062 RESID 393 (R): CA 59.816 59.816 58.697 1.119 RESID 393 (R): CB 28.695 28.695 29.558 -0.863 RESID 393 (R): H 7.198 7.198 7.548 -0.350 RESID 394 (R): N 115.560 115.560 119.361 -3.801 RESID 394 (R): HA 3.728 3.728 3.850 -0.122 RESID 394 (R): C 179.665 179.665 178.101 1.564 RESID 394 (R): CA 59.877 59.877 57.597 2.280 RESID 394 (R): CB 30.526 30.526 28.724 1.802 RESID 394 (R): H 8.108 8.108 7.832 0.276 RESID 395 (I): N 119.091 119.091 119.503 -0.412 RESID 395 (I): HA 2.757 2.757 3.848 -1.091 RESID 395 (I): C 177.187 177.187 178.007 -0.820 RESID 395 (I): CA 64.340 64.340 63.352 0.988 RESID 395 (I): CB 38.192 38.192 36.616 1.576 RESID 395 (I): H 8.059 8.059 7.154 0.905 RESID 396 (V): N 121.155 121.155 118.683 2.472 RESID 396 (V): HA 3.194 3.194 3.479 -0.285 RESID 396 (V): C 177.735 177.735 178.169 -0.434 RESID 396 (V): CA 67.929 67.929 67.294 0.635 RESID 396 (V): CB 31.160 31.160 31.020 0.140 RESID 396 (V): H 8.226 8.226 7.559 0.667 RESID 397 (Q): N 118.553 118.553 118.322 0.231 RESID 397 (Q): HA 3.723 3.723 4.160 -0.437 RESID 397 (Q): C 177.242 177.242 178.119 -0.877 RESID 397 (Q): CA 58.448 58.448 58.550 -0.102 RESID 397 (Q): CB 29.590 29.590 28.418 1.172 RESID 397 (Q): H 8.748 8.748 8.298 0.450 RESID 398 (A): N 119.896 119.896 123.013 -3.117 RESID 398 (A): HA 4.215 4.215 4.148 0.067 RESID 398 (A): C 180.149 180.149 179.329 0.820 RESID 398 (A): CA 55.379 55.379 54.891 0.488 RESID 398 (A): CB 18.061 18.061 18.480 -0.419 RESID 398 (A): H 7.853 7.853 7.947 -0.094 RESID 399 (C): N 116.259 116.259 117.264 -1.005 RESID 399 (C): HA 3.772 3.772 4.179 -0.407 RESID 399 (C): C 176.862 176.862 177.396 -0.534 RESID 399 (C): CA 65.964 65.964 63.943 2.021 RESID 399 (C): CB 27.177 27.177 27.180 -0.003 RESID 399 (C): H 8.032 8.032 8.273 -0.241 RESID 400 (V): N 118.686 118.686 119.651 -0.965 RESID 400 (V): HA 3.362 3.362 3.811 -0.449 RESID 400 (V): C 178.997 178.997 177.407 1.590 RESID 400 (V): CA 67.531 67.531 66.931 0.600 RESID 400 (V): CB 31.630 31.630 31.685 -0.055 RESID 400 (V): H 8.009 8.009 7.733 0.276 RESID 401 (D): N 120.816 120.816 119.947 0.869 RESID 401 (D): HA 4.417 4.417 4.515 -0.098 RESID 401 (D): C 177.829 177.829 176.681 1.148 RESID 401 (D): CA 57.033 57.033 57.010 0.023 RESID 401 (D): CB 40.100 40.100 41.140 -1.040 RESID 401 (D): H 8.879 8.879 7.991 0.888 RESID 402 (C): N 116.191 116.191 116.683 -0.492 RESID 402 (C): HA 4.212 4.212 4.565 -0.353 RESID 402 (C): C 172.782 172.782 173.905 -1.123 RESID 402 (C): CA 60.279 60.279 58.284 1.995 RESID 402 (C): CB 28.407 28.407 27.904 0.503 RESID 402 (C): H 7.713 7.713 7.619 0.094 RESID 403 (A): N 123.018 123.018 122.896 0.122 RESID 403 (A): HA 4.282 4.282 4.216 0.066 RESID 403 (A): C 178.085 178.085 176.906 1.179 RESID 403 (A): CA 53.100 53.100 51.940 1.160 RESID 403 (A): CB 20.886 20.886 19.596 1.290 RESID 403 (A): H 7.418 7.418 7.095 0.323 RESID 404 (L): N 122.923 122.923 125.653 -2.730 RESID 404 (L): HA 4.082 4.082 4.313 -0.231 RESID 404 (L): CA 57.824 57.824 55.025 2.799 RESID 404 (L): CB 42.154 42.154 41.448 0.706 RESID 404 (L): H 8.120 8.120 8.155 -0.035 RESID 405 (E): HA 4.563 4.563 4.069 0.494 RESID 405 (E): C 175.383 175.383 177.046 -1.663 RESID 405 (E): CA 54.539 54.539 56.552 -2.013 RESID 405 (E): CB 30.486 30.486 28.997 1.489 RESID 406 (T): N 123.081 123.081 115.794 7.287 RESID 406 (T): HA 3.413 3.413 3.876 -0.463 RESID 406 (T): C 174.765 174.765 176.014 -1.249 RESID 406 (T): CA 67.890 67.890 66.290 1.600 RESID 406 (T): CB 69.280 69.280 68.907 0.373 RESID 406 (T): H 8.453 8.453 8.696 -0.243 RESID 407 (K): N 117.773 117.773 119.961 -2.188 RESID 407 (K): HA 2.393 2.393 3.962 -1.569 RESID 407 (K): C 178.064 178.064 178.122 -0.058 RESID 407 (K): CA 59.647 59.647 59.126 0.521 RESID 407 (K): CB 32.572 32.572 31.593 0.979 RESID 407 (K): H 8.608 8.608 8.550 0.058 RESID 408 (T): N 115.442 115.442 114.912 0.530 RESID 408 (T): HA 3.428 3.428 4.275 -0.847 RESID 408 (T): C 175.430 175.430 176.646 -1.216 RESID 408 (T): CA 65.482 65.482 65.244 0.238 RESID 408 (T): CB 68.195 68.195 69.262 -1.067 RESID 408 (T): H 7.126 7.126 7.665 -0.539 RESID 409 (V): N 119.264 119.264 121.577 -2.313 RESID 409 (V): HA 3.366 3.366 3.778 -0.412 RESID 409 (V): C 177.013 177.013 178.445 -1.432 RESID 409 (V): CA 66.921 66.921 66.175 0.746 RESID 409 (V): CB 32.150 32.150 31.789 0.361 RESID 409 (V): H 6.636 6.636 7.623 -0.987 RESID 410 (F): N 118.326 118.326 120.288 -1.962 RESID 410 (F): HA 3.837 3.837 4.506 -0.669 RESID 410 (F): C 177.325 177.325 176.909 0.416 RESID 410 (F): CA 61.442 61.442 58.337 3.104 RESID 410 (F): CB 40.078 40.078 38.837 1.241 RESID 410 (F): H 8.350 8.350 8.824 -0.474 RESID 411 (G): N 102.220 102.220 107.162 -4.942 RESID 411 (G): C 174.461 174.461 175.369 -0.908 RESID 411 (G): CA 45.957 45.957 45.981 -0.024 RESID 411 (G): H 7.338 7.338 7.697 -0.359 RESID 412 (Y): N 117.518 117.518 118.437 -0.919 RESID 412 (Y): HA 4.362 4.362 4.358 0.004 RESID 412 (Y): C 176.330 176.330 175.461 0.869 RESID 412 (Y): CA 59.354 59.354 59.367 -0.014 RESID 412 (Y): CB 37.731 37.731 38.925 -1.194 RESID 412 (Y): H 7.304 7.304 7.672 -0.368 RESID 413 (L): N 121.224 121.224 116.300 4.924 RESID 413 (L): HA 4.244 4.244 4.735 -0.491 RESID 413 (L): C 175.509 175.509 175.283 0.226 RESID 413 (L): CA 53.918 53.918 54.156 -0.238 RESID 413 (L): CB 41.568 41.568 43.765 -2.197 RESID 413 (L): H 7.332 7.332 7.345 -0.013 RESID 414 (K): N 124.753 124.753 123.319 1.434 RESID 414 (K): HA 4.492 4.492 4.537 -0.045 RESID 414 (K): CA 53.283 53.283 52.976 0.307 RESID 414 (K): CB 32.657 32.657 33.094 -0.437 RESID 414 (K): H 8.571 8.571 8.272 0.299 RESID 415 (P): HA 4.293 4.293 4.698 -0.405 RESID 415 (P): C 175.988 175.988 175.891 0.097 RESID 415 (P): CA 63.828 63.828 62.656 1.172 RESID 415 (P): CB 32.447 32.447 32.186 0.261 RESID 416 (D): N 122.538 122.538 120.006 2.532 RESID 416 (D): HA 4.593 4.593 4.754 -0.161 RESID 416 (D): C 175.522 175.522 175.610 -0.088 RESID 416 (D): CA 53.044 53.044 53.184 -0.141 RESID 416 (D): CB 43.178 43.178 43.044 0.134 RESID 416 (D): H 8.134 8.134 8.016 0.118 RESID 417 (N): N 120.148 120.148 123.623 -3.475 RESID 417 (N): HA 4.706 4.706 4.823 -0.117 RESID 417 (N): C 175.776 175.776 175.189 0.587 RESID 417 (N): CA 53.105 53.105 53.121 -0.016 RESID 417 (N): CB 38.952 38.952 37.997 0.955 RESID 417 (N): H 8.985 8.985 8.812 0.173 RESID 418 (R): N 118.912 118.912 119.400 -0.488 RESID 418 (R): HA 4.297 4.297 4.417 -0.120 RESID 418 (R): C 176.089 176.089 176.916 -0.827 RESID 418 (R): CA 56.233 56.233 54.865 1.368 RESID 418 (R): CB 31.657 31.657 30.410 1.247 RESID 418 (R): H 7.893 7.893 7.625 0.268 RESID 419 (G): N 108.419 108.419 108.000 0.419 RESID 419 (G): C 174.846 174.846 174.826 0.020 RESID 419 (G): CA 45.932 45.932 45.584 0.348 RESID 419 (G): H 8.309 8.309 7.571 0.738 RESID 420 (G): N 108.971 108.971 108.862 0.109 RESID 420 (G): C 172.732 172.732 173.936 -1.204 RESID 420 (G): CA 43.680 43.680 44.328 -0.648 RESID 420 (G): H 8.015 8.015 8.170 -0.155 RESID 421 (E): N 116.748 116.748 119.673 -2.925 RESID 421 (E): HA 3.829 3.829 4.338 -0.509 RESID 421 (E): C 175.535 175.535 175.539 -0.004 RESID 421 (E): CA 55.873 55.873 56.445 -0.572 RESID 421 (E): CB 31.224 31.224 30.830 0.394 RESID 421 (E): H 8.377 8.377 8.200 0.177 RESID 422 (V): N 119.246 119.246 119.735 -0.489 RESID 422 (V): HA 4.478 4.478 5.007 -0.529 RESID 422 (V): C 175.544 175.544 175.157 0.387 RESID 422 (V): CA 62.417 62.417 60.702 1.715 RESID 422 (V): CB 33.760 33.760 34.401 -0.641 RESID 422 (V): H 8.257 8.257 8.205 0.052 RESID 423 (I): N 127.788 127.788 128.155 -0.367 RESID 423 (I): HA 4.316 4.316 4.460 -0.144 RESID 423 (I): C 175.218 175.218 175.303 -0.085 RESID 423 (I): CA 57.203 57.203 58.399 -1.196 RESID 423 (I): CB 37.669 37.669 38.674 -1.005 RESID 423 (I): H 8.924 8.924 8.385 0.539 RESID 424 (T): N 117.789 117.789 119.240 -1.451 RESID 424 (T): HA 5.574 5.574 5.043 0.531 RESID 424 (T): C 173.765 173.765 173.204 0.561 RESID 424 (T): CA 59.692 59.692 59.960 -0.268 RESID 424 (T): CB 72.495 72.495 70.548 1.947 RESID 424 (T): H 8.920 8.920 8.534 0.386 RESID 425 (A): N 122.011 122.011 127.171 -5.160 RESID 425 (A): HA 4.399 4.399 4.652 -0.253 RESID 425 (A): C 175.323 175.323 175.556 -0.233 RESID 425 (A): CA 51.602 51.602 50.849 0.753 RESID 425 (A): CB 23.187 23.187 21.532 1.655 RESID 425 (A): H 8.481 8.481 8.123 0.358 RESID 426 (S): N 117.354 117.354 117.346 0.008 RESID 426 (S): HA 5.205 5.205 5.357 -0.152 RESID 426 (S): C 173.809 173.809 174.018 -0.209 RESID 426 (S): CA 56.733 56.733 57.667 -0.934 RESID 426 (S): CB 63.905 63.905 63.084 0.821 RESID 426 (S): H 8.928 8.928 8.511 0.417 RESID 427 (F): N 118.541 118.541 127.238 -8.697 RESID 427 (F): HA 4.682 4.682 4.660 0.022 RESID 427 (F): C 175.190 175.190 174.533 0.657 RESID 427 (F): CA 57.193 57.193 58.152 -0.959 RESID 427 (F): CB 39.421 39.421 42.540 -3.119 RESID 427 (F): H 8.070 8.070 8.723 -0.653 RESID 428 (D): N 119.471 119.471 125.938 -6.467 RESID 428 (D): HA 4.300 4.300 4.006 0.294 RESID 428 (D): C 175.894 175.894 176.374 -0.480 RESID 428 (D): CA 55.753 55.753 54.437 1.316 RESID 428 (D): CB 39.298 39.298 39.892 -0.593 RESID 428 (D): H 9.523 9.523 8.612 0.911 RESID 429 (G): N 104.321 104.321 103.826 0.495 RESID 429 (G): C 173.634 173.634 173.804 -0.170 RESID 429 (G): CA 45.734 45.734 45.027 0.707 RESID 429 (G): H 8.528 8.528 8.399 0.129 RESID 430 (E): N 118.392 118.392 118.249 0.143 RESID 430 (E): HA 4.457 4.457 4.645 -0.188 RESID 430 (E): C 174.108 174.108 174.845 -0.737 RESID 430 (E): CA 54.264 54.264 54.096 0.168 RESID 430 (E): CB 34.191 34.191 32.329 1.862 RESID 430 (E): H 7.376 7.376 7.912 -0.536 RESID 431 (T): N 116.177 116.177 116.618 -0.441 RESID 431 (T): HA 4.285 4.285 4.736 -0.451 RESID 431 (T): C 173.086 173.086 174.284 -1.198 RESID 431 (T): CA 62.344 62.344 61.768 0.576 RESID 431 (T): CB 69.472 69.472 69.326 0.146 RESID 431 (T): H 8.245 8.245 8.470 -0.226 RESID 432 (H): N 126.549 126.549 128.811 -2.262 RESID 432 (H): HA 4.483 4.483 4.978 -0.495 RESID 432 (H): C 173.522 173.522 173.871 -0.349 RESID 432 (H): CA 54.649 54.649 54.976 -0.327 RESID 432 (H): CB 32.778 32.778 32.762 0.016 RESID 432 (H): H 8.786 8.786 9.137 -0.351 RESID 433 (S): N 115.502 115.502 118.928 -3.426 RESID 433 (S): HA 5.766 5.766 5.865 -0.099 RESID 433 (S): C 173.435 173.435 173.945 -0.510 RESID 433 (S): CA 57.375 57.375 56.548 0.827 RESID 433 (S): CB 66.281 66.281 65.214 1.067 RESID 433 (S): H 8.630 8.630 8.631 -0.001 RESID 434 (I): N 121.303 121.303 118.533 2.770 RESID 434 (I): HA 4.510 4.510 4.717 -0.207 RESID 434 (I): C 173.238 173.238 174.299 -1.061 RESID 434 (I): CA 59.345 59.345 58.988 0.357 RESID 434 (I): CB 43.489 43.489 41.305 2.184 RESID 434 (I): H 9.067 9.067 8.776 0.291 RESID 435 (Q): N 119.719 119.719 120.456 -0.737 RESID 435 (Q): HA 4.764 4.764 5.311 -0.546 RESID 435 (Q): C 176.584 176.584 175.732 0.852 RESID 435 (Q): CA 54.171 54.171 54.997 -0.826 RESID 435 (Q): CB 30.372 30.372 31.209 -0.837 RESID 435 (Q): H 8.135 8.135 8.494 -0.359 RESID 436 (L): N 121.731 121.731 122.692 -0.961 RESID 436 (L): HA 4.161 4.161 4.882 -0.721 RESID 436 (L): CA 52.717 52.717 51.629 1.088 RESID 436 (L): CB 40.260 40.260 43.346 -3.086 RESID 436 (L): H 8.756 8.756 8.845 -0.089 RESID 437 (P): HA 4.472 4.472 4.787 -0.315 RESID 437 (P): CA 61.389 61.389 60.716 0.673 RESID 437 (P): CB 30.180 30.180 31.288 -1.109 RESID 438 (P): HA 4.117 4.117 4.722 -0.605 RESID 438 (P): C 176.051 176.051 176.196 -0.145 RESID 438 (P): CA 62.915 62.915 62.208 0.707 RESID 438 (P): CB 30.753 30.753 32.380 -1.627 RESID 439 (V): N 121.526 121.526 118.812 2.714 RESID 439 (V): HA 3.931 3.931 4.191 -0.260 RESID 439 (V): CA 61.197 61.197 59.949 1.248 RESID 439 (V): CB 34.106 34.106 33.952 0.154 RESID 439 (V): H 7.940 7.940 7.892 0.048 RESID 440 (N): HA 4.788 4.788 4.782 0.006 RESID 440 (N): C 174.227 174.227 173.752 0.475 RESID 440 (N): CA 52.810 52.810 52.949 -0.139 RESID 440 (N): CB 40.085 40.085 39.555 0.530 RESID 441 (S): N 111.640 111.640 114.179 -2.539 RESID 441 (S): HA 4.811 4.811 4.740 0.071 RESID 441 (S): C 173.989 173.989 174.344 -0.355 RESID 441 (S): CA 56.309 56.309 55.742 0.567 RESID 441 (S): CB 66.096 66.096 64.817 1.279 RESID 441 (S): H 7.356 7.356 7.619 -0.263 RESID 442 (A): N 126.621 126.621 129.192 -2.571 RESID 442 (A): HA 3.750 3.750 4.268 -0.518 RESID 442 (A): C 178.819 178.819 179.130 -0.311 RESID 442 (A): CA 55.781 55.781 54.817 0.964 RESID 442 (A): CB 17.984 17.984 18.621 -0.637 RESID 442 (A): H 9.007 9.007 9.035 -0.028 RESID 443 (S): N 112.044 112.044 113.608 -1.564 RESID 443 (S): HA 4.024 4.024 4.265 -0.241 RESID 443 (S): C 177.346 177.346 176.313 1.033 RESID 443 (S): CA 61.536 61.536 60.898 0.638 RESID 443 (S): CB 61.888 61.888 63.275 -1.387 RESID 443 (S): H 8.535 8.535 7.859 0.676 RESID 444 (F): N 121.807 121.807 121.880 -0.073 RESID 444 (F): HA 4.197 4.197 4.487 -0.290 RESID 444 (F): C 177.999 177.999 176.181 1.818 RESID 444 (F): CA 61.065 61.065 59.443 1.622 RESID 444 (F): CB 39.127 39.127 39.494 -0.367 RESID 444 (F): H 7.765 7.765 7.651 0.114 RESID 445 (A): N 121.823 121.823 123.827 -2.004 RESID 445 (A): HA 3.808 3.808 4.026 -0.218 RESID 445 (A): C 178.449 178.449 179.314 -0.865 RESID 445 (A): CA 55.452 55.452 55.421 0.031 RESID 445 (A): CB 18.226 18.226 18.382 -0.156 RESID 445 (A): H 7.819 7.819 7.629 0.190 RESID 446 (L): N 116.706 116.706 116.760 -0.054 RESID 446 (L): HA 3.948 3.948 4.069 -0.121 RESID 446 (L): C 179.665 179.665 178.624 1.041 RESID 446 (L): CA 57.702 57.702 57.894 -0.192 RESID 446 (L): CB 40.517 40.517 41.106 -0.589 RESID 446 (L): H 8.349 8.349 7.528 0.821 RESID 447 (R): N 121.262 121.262 119.664 1.598 RESID 447 (R): HA 4.037 4.037 3.874 0.163 RESID 447 (R): C 178.344 178.344 178.370 -0.026 RESID 447 (R): CA 59.089 59.089 58.603 0.485 RESID 447 (R): CB 30.070 30.070 29.348 0.722 RESID 447 (R): H 7.861 7.861 7.591 0.270 RESID 448 (F): N 121.152 121.152 120.270 0.882 RESID 448 (F): HA 3.832 3.832 4.201 -0.369 RESID 448 (F): C 179.049 179.049 177.321 1.728 RESID 448 (F): CA 62.009 62.009 62.099 -0.090 RESID 448 (F): CB 38.523 38.523 39.297 -0.774 RESID 448 (F): H 8.288 8.288 8.151 0.137 RESID 449 (L): N 119.715 119.715 116.016 3.699 RESID 449 (L): HA 3.995 3.995 4.574 -0.579 RESID 449 (L): C 178.491 178.491 179.063 -0.572 RESID 449 (L): CA 57.757 57.757 57.257 0.500 RESID 449 (L): CB 41.865 41.865 40.514 1.351 RESID 449 (L): H 8.304 8.304 7.820 0.484 RESID 450 (E): N 122.098 122.098 121.499 0.599 RESID 450 (E): HA 3.943 3.943 4.016 -0.073 RESID 450 (E): C 179.460 179.460 179.113 0.347 RESID 450 (E): CA 59.762 59.762 59.837 -0.075 RESID 450 (E): CB 29.477 29.477 29.140 0.337 RESID 450 (E): H 8.488 8.488 8.281 0.207 RESID 451 (N): N 118.672 118.672 117.875 0.797 RESID 451 (N): HA 4.322 4.322 4.485 -0.163 RESID 451 (N): C 177.302 177.302 176.967 0.335 RESID 451 (N): CA 56.468 56.468 55.941 0.527 RESID 451 (N): CB 38.152 38.152 38.599 -0.447 RESID 451 (N): H 7.901 7.901 7.552 0.349 RESID 452 (F): N 123.458 123.458 121.530 1.928 RESID 452 (F): HA 4.230 4.230 4.176 0.054 RESID 452 (F): C 177.395 177.395 177.129 0.266 RESID 452 (F): CA 60.047 60.047 61.668 -1.621 RESID 452 (F): CB 39.763 39.763 39.166 0.597 RESID 452 (F): H 8.269 8.269 7.672 0.597 RESID 453 (C): N 115.813 115.813 116.416 -0.603 RESID 453 (C): HA 3.728 3.728 3.812 -0.084 RESID 453 (C): C 176.686 176.686 176.603 0.083 RESID 453 (C): CA 63.924 63.924 62.992 0.931 RESID 453 (C): CB 26.763 26.763 27.619 -0.856 RESID 453 (C): H 8.772 8.772 8.231 0.541 RESID 454 (H): N 118.967 118.967 120.069 -1.102 RESID 454 (H): HA 4.371 4.371 4.263 0.108 RESID 454 (H): C 179.794 179.794 176.855 2.939 RESID 454 (H): CA 59.346 59.346 59.890 -0.544 RESID 454 (H): CB 28.410 28.410 29.869 -1.459 RESID 454 (H): H 8.104 8.104 7.679 0.425 RESID 455 (S): N 119.235 119.235 115.175 4.060 RESID 455 (S): C 173.964 173.964 175.569 -1.605 RESID 455 (S): CB 62.099 62.099 63.109 -1.010 RESID 455 (S): H 8.061 8.061 7.856 0.205 RESID 456 (L): N 117.677 117.677 118.275 -0.598 RESID 456 (L): HA 3.668 3.668 3.880 -0.212 RESID 456 (L): C 175.180 175.180 175.896 -0.716 RESID 456 (L): CA 54.884 54.884 54.644 0.240 RESID 456 (L): CB 42.982 42.982 41.871 1.111 RESID 456 (L): H 7.059 7.059 7.065 -0.006 RESID 457 (Q): N 113.249 113.249 111.619 1.630 RESID 457 (Q): HA 3.794 3.794 3.790 0.004 RESID 457 (Q): C 174.008 174.008 174.604 -0.596 RESID 457 (Q): CA 56.859 56.859 56.881 -0.022 RESID 457 (Q): CB 26.526 26.526 26.244 0.282 RESID 457 (Q): H 7.571 7.571 7.577 -0.006 RESID 458 (C): N 114.503 114.503 118.465 -3.962 RESID 458 (C): HA 4.775 4.775 4.518 0.257 RESID 458 (C): C 174.218 174.218 173.666 0.552 RESID 458 (C): CA 54.632 54.632 58.009 -3.377 RESID 458 (C): CB 28.596 28.596 29.279 -0.683 RESID 458 (C): H 8.131 8.131 7.461 0.670 RESID 459 (D): N 118.622 118.622 123.213 -4.591 RESID 459 (D): HA 4.212 4.212 4.724 -0.512 RESID 459 (D): C 175.727 175.727 174.935 0.792 RESID 459 (D): CA 56.014 56.014 53.473 2.541 RESID 459 (D): CB 41.918 41.918 43.979 -2.061 RESID 459 (D): H 8.280 8.280 8.101 0.179 RESID 460 (N): N 116.738 116.738 115.972 0.766 RESID 460 (N): HA 4.657 4.657 4.354 0.303 RESID 460 (N): C 173.921 173.921 175.145 -1.224 RESID 460 (N): CA 53.453 53.453 54.781 -1.328 RESID 460 (N): CB 38.186 38.186 37.797 0.389 RESID 460 (N): H 8.851 8.851 8.946 -0.095 RESID 461 (L): N 118.177 118.177 118.459 -0.282 RESID 461 (L): HA 4.172 4.172 4.587 -0.415 RESID 461 (L): C 174.707 174.707 175.492 -0.785 RESID 461 (L): CA 57.495 57.495 56.681 0.814 RESID 461 (L): CB 44.484 44.484 42.804 1.680 RESID 461 (L): H 7.823 7.823 8.222 -0.399 RESID 462 (L): N 112.916 112.916 110.174 2.742 RESID 462 (L): HA 5.754 5.754 5.271 0.483 RESID 462 (L): C 177.350 177.350 174.715 2.635 RESID 462 (L): CA 52.335 52.335 53.425 -1.090 RESID 462 (L): CB 44.914 44.914 45.175 -0.261 RESID 462 (L): H 7.537 7.537 7.440 0.097 RESID 463 (S): N 113.745 113.745 112.133 1.612 RESID 463 (S): HA 4.683 4.683 4.620 0.063 RESID 463 (S): C 173.358 173.358 174.641 -1.283 RESID 463 (S): CA 56.643 56.643 58.067 -1.424 RESID 463 (S): CB 65.490 65.490 66.191 -0.701 RESID 463 (S): H 8.533 8.533 7.986 0.547 RESID 464 (S): N 120.184 120.184 117.748 2.436 RESID 464 (S): HA 4.915 4.915 4.499 0.416 RESID 464 (S): C 173.149 173.149 174.178 -1.029 RESID 464 (S): CA 59.481 59.481 60.075 -0.594 RESID 464 (S): CB 63.716 63.716 63.355 0.361 RESID 464 (S): H 8.763 8.763 8.868 -0.105 RESID 465 (Q): N 121.923 121.923 119.163 2.760 RESID 465 (Q): HA 4.516 4.516 4.663 -0.147 RESID 465 (Q): CA 52.438 52.438 52.915 -0.477 RESID 465 (Q): CB 29.992 29.992 28.326 1.666 RESID 465 (Q): H 8.197 8.197 7.795 0.402 RESID 466 (P): HA 3.153 3.153 3.748 -0.595 RESID 466 (P): C 176.898 176.898 176.681 0.217 RESID 466 (P): CA 62.110 62.110 62.051 0.059 RESID 466 (P): CB 31.890 31.890 32.144 -0.254 RESID 467 (F): N 120.533 120.533 116.904 3.629 RESID 467 (F): HA 4.175 4.175 4.332 -0.157 RESID 467 (F): C 175.453 175.453 176.373 -0.920 RESID 467 (F): CA 58.881 58.881 59.883 -1.002 RESID 467 (F): CB 39.737 39.737 38.724 1.013 RESID 467 (F): H 8.466 8.466 8.389 0.077 N HA C CA CB H RESID 353 (M): -0.701 -0.819 ----- 0.149 -0.447 -0.117 RESID 354 (M): ----- -0.078 0.623 -0.194 -0.617 ----- RESID 355 (S): 4.175 -0.117 -0.604 0.356 -0.179 -0.311 RESID 356 (T): 1.522 -0.274 -0.323 -0.371 0.509 -0.113 RESID 357 (V): -1.802 -0.134 -2.339 0.153 -0.024 -0.144 RESID 358 (C): 5.522 -0.313 -2.140 0.143 0.265 -0.957 RESID 359 (V): 6.728 -0.395 -0.305 1.350 1.583 -0.157 RESID 360 (Y): 6.208 -0.279 -1.018 2.123 0.977 0.943 RESID 361 (V): -5.560 0.522 -0.489 -2.163 2.700 0.257 RESID 362 (N): -0.682 -1.013 -0.763 -0.087 -2.293 0.799 RESID 363 (K): -1.980 -0.419 -0.651 -0.124 -0.151 0.083 RESID 364 (H): -2.643 0.121 -0.899 -1.936 -0.519 -0.294 RESID 365 (G): -0.287 ----- 8.855 0.223 ----- -0.422 RESID 366 (N): -1.756 0.193 -0.191 -0.581 -1.005 -0.144 RESID 367 (F): 1.647 0.143 0.192 -2.868 -0.774 -0.026 RESID 368 (G): -0.077 ----- ----- -0.087 ----- -0.141 RESID 369 (P): ----- -0.231 0.613 -0.385 0.758 ----- RESID 370 (H): -0.475 0.481 2.272 -0.496 3.681 0.086 RESID 371 (L): -0.122 0.375 -1.399 0.307 0.953 -0.589 RESID 372 (D): -0.703 -0.116 ----- -1.406 -0.942 0.474 RESID 373 (P): ----- -0.350 -0.336 -0.077 0.926 ----- RESID 374 (K): -4.260 -0.168 0.119 -0.202 0.118 0.062 RESID 375 (R): -2.732 -0.007 0.691 -0.885 0.635 -1.024 RESID 376 (I): 4.929 -0.389 1.636 -0.672 -2.302 0.160 RESID 377 (Q): -2.077 -0.610 -1.354 1.126 -0.670 0.010 RESID 378 (Q): -3.581 -0.063 -0.680 -1.355 0.166 -0.675 RESID 379 (L): 2.387 -0.359 ----- 1.435 0.376 -0.113 RESID 380 (P): ----- -0.041 -2.691 -0.987 -0.127 ----- RESID 381 (D): -4.487 -0.299 0.886 1.821 0.417 -0.426 RESID 382 (H): -2.653 0.292 -1.418 -0.177 -0.012 -0.182 RESID 383 (F): -2.914 -0.234 0.443 -0.120 2.603 0.987 RESID 384 (G): -0.721 ----- ----- -1.146 ----- 0.492 RESID 385 (P): ----- -0.201 0.224 -1.072 2.362 ----- RESID 386 (G): 0.020 ----- ----- 0.803 ----- -0.330 RESID 387 (P): ----- -0.245 1.864 0.674 0.096 ----- RESID 388 (V): -2.699 -0.258 -1.949 -0.185 -0.834 -0.072 RESID 389 (N): -1.215 -0.324 -1.713 0.499 -0.885 0.127 RESID 390 (V): 0.332 -0.237 -0.424 -0.591 0.897 -1.107 RESID 391 (V): -0.262 -0.359 -0.819 0.561 0.640 -0.143 RESID 392 (L): -0.540 -0.424 -0.657 0.177 0.837 0.682 RESID 393 (R): -2.725 -0.519 -1.062 1.119 -0.863 -0.350 RESID 394 (R): -3.801 -0.122 1.564 2.280 1.802 0.276 RESID 395 (I): -0.412 -1.091 -0.820 0.988 1.576 0.905 RESID 396 (V): 2.472 -0.285 -0.434 0.635 0.140 0.667 RESID 397 (Q): 0.231 -0.437 -0.877 -0.102 1.172 0.450 RESID 398 (A): -3.117 0.067 0.820 0.488 -0.419 -0.094 RESID 399 (C): -1.005 -0.407 -0.534 2.021 -0.003 -0.241 RESID 400 (V): -0.965 -0.449 1.590 0.600 -0.055 0.276 RESID 401 (D): 0.869 -0.098 1.148 0.023 -1.040 0.888 RESID 402 (C): -0.492 -0.353 -1.123 1.995 0.503 0.094 RESID 403 (A): 0.122 0.066 1.179 1.160 1.290 0.323 RESID 404 (L): -2.730 -0.231 ----- 2.799 0.706 -0.035 RESID 405 (E): ----- 0.494 -1.663 -2.013 1.489 ----- RESID 406 (T): 7.287 -0.463 -1.249 1.600 0.373 -0.243 RESID 407 (K): -2.188 -1.569 -0.058 0.521 0.979 0.058 RESID 408 (T): 0.530 -0.847 -1.216 0.238 -1.067 -0.539 RESID 409 (V): -2.313 -0.412 -1.432 0.746 0.361 -0.987 RESID 410 (F): -1.962 -0.669 0.416 3.104 1.241 -0.474 RESID 411 (G): -4.942 ----- -0.908 -0.024 ----- -0.359 RESID 412 (Y): -0.919 0.004 0.869 -0.014 -1.194 -0.368 RESID 413 (L): 4.924 -0.491 0.226 -0.238 -2.197 -0.013 RESID 414 (K): 1.434 -0.045 ----- 0.307 -0.437 0.299 RESID 415 (P): ----- -0.405 0.097 1.172 0.261 ----- RESID 416 (D): 2.532 -0.161 -0.088 -0.141 0.134 0.118 RESID 417 (N): -3.475 -0.117 0.587 -0.016 0.955 0.173 RESID 418 (R): -0.488 -0.120 -0.827 1.368 1.247 0.268 RESID 419 (G): 0.419 ----- 0.020 0.348 ----- 0.738 RESID 420 (G): 0.109 ----- -1.204 -0.648 ----- -0.155 RESID 421 (E): -2.925 -0.509 -0.004 -0.572 0.394 0.177 RESID 422 (V): -0.489 -0.529 0.387 1.715 -0.641 0.052 RESID 423 (I): -0.367 -0.144 -0.085 -1.196 -1.005 0.539 RESID 424 (T): -1.451 0.531 0.561 -0.268 1.947 0.386 RESID 425 (A): -5.160 -0.253 -0.233 0.753 1.655 0.358 RESID 426 (S): 0.008 -0.152 -0.209 -0.934 0.821 0.417 RESID 427 (F): -8.697 0.022 0.657 -0.959 -3.119 -0.653 RESID 428 (D): -6.467 0.294 -0.480 1.316 -0.593 0.911 RESID 429 (G): 0.495 ----- -0.170 0.707 ----- 0.129 RESID 430 (E): 0.143 -0.188 -0.737 0.168 1.862 -0.536 RESID 431 (T): -0.441 -0.451 -1.198 0.576 0.146 -0.226 RESID 432 (H): -2.262 -0.495 -0.349 -0.327 0.016 -0.351 RESID 433 (S): -3.426 -0.099 -0.510 0.827 1.067 -0.001 RESID 434 (I): 2.770 -0.207 -1.061 0.357 2.184 0.291 RESID 435 (Q): -0.737 -0.546 0.852 -0.826 -0.837 -0.359 RESID 436 (L): -0.961 -0.721 ----- 1.088 -3.086 -0.089 RESID 437 (P): ----- -0.315 ----- 0.673 -1.109 ----- RESID 438 (P): ----- -0.605 -0.145 0.707 -1.627 ----- RESID 439 (V): 2.714 -0.260 ----- 1.248 0.154 0.048 RESID 440 (N): ----- 0.006 0.475 -0.139 0.530 ----- RESID 441 (S): -2.539 0.071 -0.355 0.567 1.279 -0.263 RESID 442 (A): -2.571 -0.518 -0.311 0.964 -0.637 -0.028 RESID 443 (S): -1.564 -0.241 1.033 0.638 -1.387 0.676 RESID 444 (F): -0.073 -0.290 1.818 1.622 -0.367 0.114 RESID 445 (A): -2.004 -0.218 -0.865 0.031 -0.156 0.190 RESID 446 (L): -0.054 -0.121 1.041 -0.192 -0.589 0.821 RESID 447 (R): 1.598 0.163 -0.026 0.485 0.722 0.270 RESID 448 (F): 0.882 -0.369 1.728 -0.090 -0.774 0.137 RESID 449 (L): 3.699 -0.579 -0.572 0.500 1.351 0.484 RESID 450 (E): 0.599 -0.073 0.347 -0.075 0.337 0.207 RESID 451 (N): 0.797 -0.163 0.335 0.527 -0.447 0.349 RESID 452 (F): 1.928 0.054 0.266 -1.621 0.597 0.597 RESID 453 (C): -0.603 -0.084 0.083 0.931 -0.856 0.541 RESID 454 (H): -1.102 0.108 2.939 -0.544 -1.459 0.425 RESID 455 (S): 4.060 ----- -1.605 ----- -1.010 0.205 RESID 456 (L): -0.598 -0.212 -0.716 0.240 1.111 -0.006 RESID 457 (Q): 1.630 0.004 -0.596 -0.022 0.282 -0.006 RESID 458 (C): -3.962 0.257 0.552 -3.377 -0.683 0.670 RESID 459 (D): -4.591 -0.512 0.792 2.541 -2.061 0.179 RESID 460 (N): 0.766 0.303 -1.224 -1.328 0.389 -0.095 RESID 461 (L): -0.282 -0.415 -0.785 0.814 1.680 -0.399 RESID 462 (L): 2.742 0.483 2.635 -1.090 -0.261 0.097 RESID 463 (S): 1.612 0.063 -1.283 -1.424 -0.701 0.547 RESID 464 (S): 2.436 0.416 -1.029 -0.594 0.361 -0.105 RESID 465 (Q): 2.760 -0.147 ----- -0.477 1.666 0.402 RESID 466 (P): ----- -0.595 0.217 0.059 -0.254 ----- RESID 467 (F): 3.629 -0.157 -0.920 -1.002 1.013 0.077 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 103 Average Difference: 0.390 +/- 2.802 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 123 Average Difference: 0.204 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.368 ppm Count: 104 Average Difference: 0.073 +/- 1.372 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 115 Average Difference: -0.161 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 108 Average Difference: -0.134 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 103 Average Difference: -0.063 +/- 0.440 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.869 -0.346 RESID 352 (H): C 175.278 175.278 174.787 0.491 RESID 352 (H): CA 56.560 56.560 55.004 1.556 RESID 352 (H): CB 30.832 30.832 30.441 0.391 RESID 353 (M): N 121.809 121.809 119.372 2.437 RESID 353 (M): HA 3.712 3.712 4.559 -0.847 RESID 353 (M): CA 55.533 55.533 55.996 -0.463 RESID 353 (M): CB 32.769 32.769 33.131 -0.362 RESID 353 (M): H 8.237 8.237 8.749 -0.512 RESID 354 (M): HA 4.566 4.566 4.843 -0.277 RESID 354 (M): C 176.111 176.111 174.391 1.720 RESID 354 (M): CA 55.274 55.274 53.500 1.774 RESID 354 (M): CB 32.729 32.729 35.057 -2.328 RESID 355 (S): N 118.671 118.671 115.308 3.363 RESID 355 (S): HA 4.464 4.464 4.678 -0.214 RESID 355 (S): C 173.575 173.575 173.467 0.108 RESID 355 (S): CA 58.925 58.925 58.569 0.356 RESID 355 (S): CB 64.029 64.029 64.415 -0.386 RESID 355 (S): H 8.302 8.302 8.426 -0.124 RESID 356 (T): N 115.456 115.456 113.407 2.049 RESID 356 (T): HA 4.834 4.834 5.232 -0.398 RESID 356 (T): C 173.087 173.087 173.459 -0.372 RESID 356 (T): CA 60.303 60.303 60.731 -0.428 RESID 356 (T): CB 72.009 72.009 71.216 0.794 RESID 356 (T): H 8.011 8.011 8.199 -0.188 RESID 357 (V): N 117.923 117.923 119.195 -1.272 RESID 357 (V): HA 4.481 4.481 4.666 -0.185 RESID 357 (V): C 171.401 171.401 173.702 -2.301 RESID 357 (V): CA 60.284 60.284 59.693 0.591 RESID 357 (V): CB 35.849 35.849 36.037 -0.188 RESID 357 (V): H 8.562 8.562 8.617 -0.055 RESID 358 (C): N 125.284 125.284 119.750 5.534 RESID 358 (C): HA 4.976 4.976 5.104 -0.128 RESID 358 (C): C 172.572 172.572 174.202 -1.630 RESID 358 (C): CA 57.114 57.114 57.165 -0.051 RESID 358 (C): CB 29.140 29.140 29.347 -0.207 RESID 358 (C): H 7.865 7.865 8.819 -0.954 RESID 359 (V): N 125.792 125.792 118.784 7.008 RESID 359 (V): HA 4.355 4.355 5.045 -0.690 RESID 359 (V): C 173.812 173.812 174.248 -0.436 RESID 359 (V): CA 60.846 60.846 59.153 1.693 RESID 359 (V): CB 35.405 35.405 33.979 1.426 RESID 359 (V): H 8.481 8.481 8.466 0.015 RESID 360 (Y): N 127.355 127.355 123.898 3.457 RESID 360 (Y): HA 4.629 4.629 4.904 -0.275 RESID 360 (Y): C 174.724 174.724 176.184 -1.460 RESID 360 (Y): CA 58.565 58.565 56.419 2.146 RESID 360 (Y): CB 40.074 40.074 38.752 1.322 RESID 360 (Y): H 9.475 9.475 8.770 0.705 RESID 361 (V): N 120.276 120.276 126.807 -6.531 RESID 361 (V): HA 4.631 4.631 4.176 0.455 RESID 361 (V): C 175.388 175.388 175.852 -0.464 RESID 361 (V): CA 60.913 60.913 62.931 -2.018 RESID 361 (V): CB 34.079 34.079 31.071 3.008 RESID 361 (V): H 7.988 7.988 7.921 0.067 RESID 362 (N): N 126.964 126.964 127.202 -0.238 RESID 362 (N): HA 4.017 4.017 4.954 -0.937 RESID 362 (N): C 175.159 175.159 175.887 -0.728 RESID 362 (N): CA 51.243 51.243 51.643 -0.400 RESID 362 (N): CB 36.264 36.264 38.685 -2.421 RESID 362 (N): H 9.161 9.161 8.182 0.979 RESID 363 (K): N 123.352 123.352 126.499 -3.147 RESID 363 (K): HA 3.870 3.870 4.228 -0.358 RESID 363 (K): C 176.047 176.047 176.632 -0.585 RESID 363 (K): CA 57.107 57.107 57.606 -0.499 RESID 363 (K): CB 31.373 31.373 31.574 -0.201 RESID 363 (K): H 8.314 8.314 8.403 -0.089 RESID 364 (H): N 116.075 116.075 117.898 -1.823 RESID 364 (H): HA 4.689 4.689 4.493 0.196 RESID 364 (H): C 174.715 174.715 175.720 -1.005 RESID 364 (H): CA 55.012 55.012 56.943 -1.931 RESID 364 (H): CB 29.891 29.891 30.540 -0.649 RESID 364 (H): H 7.570 7.570 7.830 -0.260 RESID 365 (G): N 108.156 108.156 109.061 -0.905 RESID 365 (G): C 182.453 182.453 173.935 8.518 RESID 365 (G): CA 44.529 44.529 45.562 -1.033 RESID 365 (G): H 6.994 6.994 7.638 -0.644 RESID 366 (N): N 116.480 116.480 115.889 0.591 RESID 366 (N): HA 4.346 4.346 4.358 -0.012 RESID 366 (N): C 175.230 175.230 173.600 1.630 RESID 366 (N): CA 52.012 52.012 51.276 0.736 RESID 366 (N): CB 38.691 38.691 40.664 -1.973 RESID 366 (N): H 7.784 7.784 7.549 0.235 RESID 367 (F): N 122.388 122.388 118.773 3.615 RESID 367 (F): HA 4.516 4.516 4.527 -0.011 RESID 367 (F): C 175.900 175.900 175.935 -0.035 RESID 367 (F): CA 56.533 56.533 59.292 -2.759 RESID 367 (F): CB 38.597 38.597 39.941 -1.344 RESID 367 (F): H 8.008 8.008 8.154 -0.146 RESID 368 (G): N 104.827 104.827 104.817 0.010 RESID 368 (G): CA 45.856 45.856 45.790 0.066 RESID 368 (G): H 7.876 7.876 7.794 0.082 RESID 369 (P): HA 4.287 4.287 4.582 -0.295 RESID 369 (P): C 177.708 177.708 176.547 1.161 RESID 369 (P): CA 63.706 63.706 63.299 0.407 RESID 369 (P): CB 32.371 32.371 31.435 0.936 RESID 370 (H): N 115.028 115.028 117.314 -2.286 RESID 370 (H): HA 4.824 4.824 4.499 0.325 RESID 370 (H): C 176.449 176.449 174.709 1.740 RESID 370 (H): CA 56.534 56.534 57.319 -0.785 RESID 370 (H): CB 32.481 32.481 29.798 2.683 RESID 370 (H): H 9.004 9.004 7.312 1.692 RESID 371 (L): N 118.831 118.831 118.492 0.339 RESID 371 (L): HA 4.600 4.600 4.543 0.057 RESID 371 (L): C 174.200 174.200 175.283 -1.083 RESID 371 (L): CA 53.438 53.438 53.158 0.280 RESID 371 (L): CB 44.013 44.013 43.726 0.287 RESID 371 (L): H 6.418 6.418 7.501 -1.083 RESID 372 (D): N 121.305 121.305 122.881 -1.576 RESID 372 (D): HA 4.542 4.542 4.608 -0.066 RESID 372 (D): CA 50.994 50.994 52.802 -1.808 RESID 372 (D): CB 42.051 42.051 42.871 -0.820 RESID 372 (D): H 8.647 8.647 8.168 0.479 RESID 373 (P): HA 3.676 3.676 4.054 -0.378 RESID 373 (P): C 178.307 178.307 178.204 0.103 RESID 373 (P): CA 65.051 65.051 64.913 0.138 RESID 373 (P): CB 32.584 32.584 31.580 1.004 RESID 374 (K): N 114.433 114.433 118.973 -4.540 RESID 374 (K): HA 3.876 3.876 4.136 -0.260 RESID 374 (K): C 179.536 179.536 179.344 0.192 RESID 374 (K): CA 58.895 58.895 58.779 0.116 RESID 374 (K): CB 31.988 31.988 31.964 0.024 RESID 374 (K): H 7.822 7.822 7.663 0.159 RESID 375 (R): N 116.776 116.776 120.365 -3.589 RESID 375 (R): HA 4.071 4.071 4.074 -0.003 RESID 375 (R): C 179.533 179.533 178.865 0.668 RESID 375 (R): CA 58.171 58.171 59.362 -1.191 RESID 375 (R): CB 30.703 30.703 30.125 0.578 RESID 375 (R): H 6.934 6.934 8.120 -1.186 RESID 376 (I): N 122.312 122.312 117.443 4.869 RESID 376 (I): HA 3.608 3.608 3.991 -0.383 RESID 376 (I): C 178.165 178.165 176.670 1.495 RESID 376 (I): CA 62.301 62.301 63.286 -0.985 RESID 376 (I): CB 35.290 35.290 37.611 -2.321 RESID 376 (I): H 7.859 7.859 7.856 0.003 RESID 377 (Q): N 113.627 113.627 115.855 -2.228 RESID 377 (Q): HA 3.675 3.675 4.292 -0.617 RESID 377 (Q): C 176.527 176.527 177.735 -1.208 RESID 377 (Q): CA 58.008 58.008 56.822 1.186 RESID 377 (Q): CB 28.114 28.114 28.885 -0.771 RESID 377 (Q): H 7.436 7.436 7.478 -0.042 RESID 378 (Q): N 113.878 113.878 117.422 -3.544 RESID 378 (Q): HA 4.151 4.151 4.200 -0.049 RESID 378 (Q): C 176.485 176.485 177.230 -0.745 RESID 378 (Q): CA 55.275 55.275 56.208 -0.933 RESID 378 (Q): CB 29.305 29.305 29.131 0.174 RESID 378 (Q): H 6.911 6.911 7.530 -0.619 RESID 379 (L): N 120.809 120.809 118.865 1.944 RESID 379 (L): HA 4.209 4.209 4.656 -0.447 RESID 379 (L): CA 54.029 54.029 52.412 1.617 RESID 379 (L): CB 40.701 40.701 40.280 0.421 RESID 379 (L): H 7.368 7.368 7.679 -0.311 RESID 380 (P): HA 4.202 4.202 4.231 -0.029 RESID 380 (P): C 173.563 173.563 175.966 -2.403 RESID 380 (P): CA 62.226 62.226 62.541 -0.315 RESID 380 (P): CB 31.809 31.809 32.418 -0.609 RESID 381 (D): N 114.823 114.823 117.613 -2.790 RESID 381 (D): HA 4.226 4.226 4.407 -0.181 RESID 381 (D): C 176.275 176.275 175.412 0.863 RESID 381 (D): CA 56.506 56.506 55.410 1.096 RESID 381 (D): CB 41.676 41.676 41.479 0.197 RESID 381 (D): H 7.938 7.938 8.355 -0.417 RESID 382 (H): N 109.071 109.071 111.210 -2.139 RESID 382 (H): HA 5.004 5.004 4.716 0.288 RESID 382 (H): C 171.825 171.825 172.981 -1.156 RESID 382 (H): CA 54.485 54.485 54.951 -0.466 RESID 382 (H): CB 31.499 31.499 30.569 0.930 RESID 382 (H): H 6.907 6.907 7.073 -0.166 RESID 383 (F): N 118.808 118.808 119.764 -0.956 RESID 383 (F): HA 4.416 4.416 4.778 -0.362 RESID 383 (F): C 174.826 174.826 175.361 -0.535 RESID 383 (F): CA 56.869 56.869 58.210 -1.341 RESID 383 (F): CB 42.487 42.487 42.088 0.399 RESID 383 (F): H 9.270 9.270 8.597 0.673 RESID 384 (G): N 109.983 109.983 110.456 -0.473 RESID 384 (G): CA 43.554 43.554 44.423 -0.869 RESID 384 (G): H 8.620 8.620 8.569 0.051 RESID 385 (P): HA 4.793 4.793 5.024 -0.231 RESID 385 (P): C 176.664 176.664 176.311 0.353 RESID 385 (P): CA 60.975 60.975 62.284 -1.309 RESID 385 (P): CB 34.365 34.365 32.213 2.152 RESID 386 (G): N 111.540 111.540 111.572 -0.032 RESID 386 (G): CA 45.305 45.305 45.068 0.237 RESID 386 (G): H 8.149 8.149 8.350 -0.201 RESID 387 (P): HA 4.560 4.560 4.852 -0.292 RESID 387 (P): C 178.960 178.960 177.194 1.766 RESID 387 (P): CA 62.677 62.677 61.896 0.781 RESID 387 (P): CB 32.718 32.718 32.438 0.280 RESID 388 (V): N 120.620 120.620 124.610 -3.990 RESID 388 (V): HA 3.408 3.408 3.588 -0.180 RESID 388 (V): C 174.968 174.968 176.800 -1.832 RESID 388 (V): CA 66.130 66.130 66.231 -0.101 RESID 388 (V): CB 31.487 31.487 32.308 -0.821 RESID 388 (V): H 8.199 8.199 8.161 0.038 RESID 389 (N): N 115.337 115.337 116.168 -0.831 RESID 389 (N): HA 3.999 3.999 4.299 -0.300 RESID 389 (N): C 175.824 175.824 177.359 -1.535 RESID 389 (N): CA 57.233 57.233 56.660 0.573 RESID 389 (N): CB 37.039 37.039 37.807 -0.768 RESID 389 (N): H 8.482 8.482 8.505 -0.023 RESID 390 (V): N 120.067 120.067 119.742 0.325 RESID 390 (V): HA 3.369 3.369 3.621 -0.252 RESID 390 (V): C 177.214 177.214 177.571 -0.357 RESID 390 (V): CA 65.722 65.722 65.669 0.053 RESID 390 (V): CB 32.628 32.628 31.267 1.361 RESID 390 (V): H 6.572 6.572 7.366 -0.794 RESID 391 (V): N 119.134 119.134 118.850 0.284 RESID 391 (V): HA 3.194 3.194 3.495 -0.301 RESID 391 (V): C 177.129 177.129 178.207 -1.078 RESID 391 (V): CA 67.411 67.411 66.412 0.999 RESID 391 (V): CB 31.914 31.914 31.339 0.575 RESID 391 (V): H 7.999 7.999 8.147 -0.148 RESID 392 (L): N 117.128 117.128 117.145 -0.017 RESID 392 (L): HA 3.678 3.678 4.207 -0.529 RESID 392 (L): C 177.318 177.318 177.762 -0.444 RESID 392 (L): CA 58.536 58.536 57.992 0.544 RESID 392 (L): CB 41.671 41.671 40.887 0.784 RESID 392 (L): H 8.138 8.138 7.300 0.838 RESID 393 (R): N 116.738 116.738 119.967 -3.229 RESID 393 (R): HA 3.407 3.407 3.947 -0.540 RESID 393 (R): C 177.184 177.184 178.342 -1.158 RESID 393 (R): CA 59.816 59.816 58.954 0.862 RESID 393 (R): CB 28.695 28.695 29.511 -0.816 RESID 393 (R): H 7.198 7.198 7.680 -0.482 RESID 394 (R): N 115.560 115.560 118.758 -3.198 RESID 394 (R): HA 3.728 3.728 3.847 -0.119 RESID 394 (R): C 179.665 179.665 178.098 1.567 RESID 394 (R): CA 59.877 59.877 57.812 2.066 RESID 394 (R): CB 30.526 30.526 28.620 1.906 RESID 394 (R): H 8.108 8.108 7.776 0.332 RESID 395 (I): N 119.091 119.091 119.469 -0.378 RESID 395 (I): HA 2.757 2.757 3.904 -1.147 RESID 395 (I): C 177.187 177.187 178.181 -0.994 RESID 395 (I): CA 64.340 64.340 63.563 0.777 RESID 395 (I): CB 38.192 38.192 36.963 1.229 RESID 395 (I): H 8.059 8.059 7.166 0.893 RESID 396 (V): N 121.155 121.155 118.885 2.270 RESID 396 (V): HA 3.194 3.194 3.528 -0.334 RESID 396 (V): C 177.735 177.735 178.001 -0.266 RESID 396 (V): CA 67.929 67.929 66.954 0.975 RESID 396 (V): CB 31.160 31.160 31.183 -0.023 RESID 396 (V): H 8.226 8.226 7.785 0.441 RESID 397 (Q): N 118.553 118.553 118.827 -0.274 RESID 397 (Q): HA 3.723 3.723 4.131 -0.408 RESID 397 (Q): C 177.242 177.242 178.302 -1.060 RESID 397 (Q): CA 58.448 58.448 58.805 -0.357 RESID 397 (Q): CB 29.590 29.590 28.198 1.392 RESID 397 (Q): H 8.748 8.748 8.160 0.588 RESID 398 (A): N 119.896 119.896 123.210 -3.314 RESID 398 (A): HA 4.215 4.215 4.177 0.038 RESID 398 (A): C 180.149 180.149 179.811 0.338 RESID 398 (A): CA 55.379 55.379 54.971 0.408 RESID 398 (A): CB 18.061 18.061 18.423 -0.362 RESID 398 (A): H 7.853 7.853 7.999 -0.146 RESID 399 (C): N 116.259 116.259 117.996 -1.737 RESID 399 (C): HA 3.772 3.772 4.401 -0.629 RESID 399 (C): C 176.862 176.862 177.579 -0.717 RESID 399 (C): CA 65.964 65.964 62.650 3.314 RESID 399 (C): CB 27.177 27.177 27.128 0.049 RESID 399 (C): H 8.032 8.032 8.201 -0.169 RESID 400 (V): N 118.686 118.686 120.551 -1.865 RESID 400 (V): HA 3.362 3.362 3.819 -0.457 RESID 400 (V): C 178.997 178.997 177.786 1.211 RESID 400 (V): CA 67.531 67.531 67.692 -0.161 RESID 400 (V): CB 31.630 31.630 31.557 0.073 RESID 400 (V): H 8.009 8.009 8.416 -0.407 RESID 401 (D): N 120.816 120.816 118.797 2.019 RESID 401 (D): HA 4.417 4.417 4.554 -0.137 RESID 401 (D): C 177.829 177.829 177.205 0.624 RESID 401 (D): CA 57.033 57.033 57.313 -0.280 RESID 401 (D): CB 40.100 40.100 41.556 -1.456 RESID 401 (D): H 8.879 8.879 7.947 0.932 RESID 402 (C): N 116.191 116.191 115.124 1.067 RESID 402 (C): HA 4.212 4.212 4.638 -0.426 RESID 402 (C): C 172.782 172.782 175.093 -2.311 RESID 402 (C): CA 60.279 60.279 56.618 3.661 RESID 402 (C): CB 28.407 28.407 27.742 0.665 RESID 402 (C): H 7.713 7.713 7.765 -0.052 RESID 403 (A): N 123.018 123.018 123.422 -0.404 RESID 403 (A): HA 4.282 4.282 4.446 -0.164 RESID 403 (A): C 178.085 178.085 176.381 1.704 RESID 403 (A): CA 53.100 53.100 51.890 1.210 RESID 403 (A): CB 20.886 20.886 19.762 1.124 RESID 403 (A): H 7.418 7.418 7.261 0.157 RESID 404 (L): N 122.923 122.923 123.109 -0.186 RESID 404 (L): HA 4.082 4.082 4.356 -0.274 RESID 404 (L): CA 57.824 57.824 55.249 2.575 RESID 404 (L): CB 42.154 42.154 41.756 0.398 RESID 404 (L): H 8.120 8.120 8.042 0.078 RESID 405 (E): HA 4.563 4.563 4.066 0.497 RESID 405 (E): C 175.383 175.383 176.970 -1.587 RESID 405 (E): CA 54.539 54.539 56.592 -2.053 RESID 405 (E): CB 30.486 30.486 29.186 1.300 RESID 406 (T): N 123.081 123.081 115.889 7.192 RESID 406 (T): HA 3.413 3.413 3.967 -0.554 RESID 406 (T): C 174.765 174.765 175.976 -1.211 RESID 406 (T): CA 67.890 67.890 66.161 1.729 RESID 406 (T): CB 69.280 69.280 68.921 0.359 RESID 406 (T): H 8.453 8.453 8.697 -0.244 RESID 407 (K): N 117.773 117.773 119.524 -1.751 RESID 407 (K): HA 2.393 2.393 3.931 -1.538 RESID 407 (K): C 178.064 178.064 177.759 0.305 RESID 407 (K): CA 59.647 59.647 59.106 0.541 RESID 407 (K): CB 32.572 32.572 31.414 1.158 RESID 407 (K): H 8.608 8.608 8.551 0.057 RESID 408 (T): N 115.442 115.442 114.356 1.086 RESID 408 (T): HA 3.428 3.428 4.315 -0.887 RESID 408 (T): C 175.430 175.430 176.380 -0.950 RESID 408 (T): CA 65.482 65.482 64.870 0.612 RESID 408 (T): CB 68.195 68.195 69.440 -1.245 RESID 408 (T): H 7.126 7.126 7.590 -0.464 RESID 409 (V): N 119.264 119.264 121.195 -1.931 RESID 409 (V): HA 3.366 3.366 3.947 -0.581 RESID 409 (V): C 177.013 177.013 178.520 -1.507 RESID 409 (V): CA 66.921 66.921 65.964 0.957 RESID 409 (V): CB 32.150 32.150 31.097 1.053 RESID 409 (V): H 6.636 6.636 7.707 -1.071 RESID 410 (F): N 118.326 118.326 120.874 -2.548 RESID 410 (F): HA 3.837 3.837 4.474 -0.637 RESID 410 (F): C 177.325 177.325 177.092 0.233 RESID 410 (F): CA 61.442 61.442 60.532 0.910 RESID 410 (F): CB 40.078 40.078 38.902 1.176 RESID 410 (F): H 8.350 8.350 8.787 -0.437 RESID 411 (G): N 102.220 102.220 106.930 -4.710 RESID 411 (G): C 174.461 174.461 175.306 -0.845 RESID 411 (G): CA 45.957 45.957 46.514 -0.557 RESID 411 (G): H 7.338 7.338 7.887 -0.549 RESID 412 (Y): N 117.518 117.518 119.102 -1.584 RESID 412 (Y): HA 4.362 4.362 4.411 -0.049 RESID 412 (Y): C 176.330 176.330 175.381 0.949 RESID 412 (Y): CA 59.354 59.354 59.225 0.129 RESID 412 (Y): CB 37.731 37.731 39.129 -1.398 RESID 412 (Y): H 7.304 7.304 7.659 -0.355 RESID 413 (L): N 121.224 121.224 115.663 5.561 RESID 413 (L): HA 4.244 4.244 4.782 -0.538 RESID 413 (L): C 175.509 175.509 175.211 0.298 RESID 413 (L): CA 53.918 53.918 53.498 0.420 RESID 413 (L): CB 41.568 41.568 43.734 -2.166 RESID 413 (L): H 7.332 7.332 7.252 0.080 RESID 414 (K): N 124.753 124.753 121.053 3.700 RESID 414 (K): HA 4.492 4.492 4.582 -0.090 RESID 414 (K): CA 53.283 53.283 52.895 0.388 RESID 414 (K): CB 32.657 32.657 32.827 -0.170 RESID 414 (K): H 8.571 8.571 8.182 0.389 RESID 415 (P): HA 4.293 4.293 4.707 -0.414 RESID 415 (P): C 175.988 175.988 175.712 0.276 RESID 415 (P): CA 63.828 63.828 62.550 1.278 RESID 415 (P): CB 32.447 32.447 32.077 0.370 RESID 416 (D): N 122.538 122.538 126.379 -3.841 RESID 416 (D): HA 4.593 4.593 4.751 -0.158 RESID 416 (D): C 175.522 175.522 175.412 0.110 RESID 416 (D): CA 53.044 53.044 53.642 -0.598 RESID 416 (D): CB 43.178 43.178 42.468 0.711 RESID 416 (D): H 8.134 8.134 8.600 -0.466 RESID 417 (N): N 120.148 120.148 123.559 -3.411 RESID 417 (N): HA 4.706 4.706 4.715 -0.009 RESID 417 (N): C 175.776 175.776 175.358 0.418 RESID 417 (N): CA 53.105 53.105 53.428 -0.323 RESID 417 (N): CB 38.952 38.952 37.929 1.023 RESID 417 (N): H 8.985 8.985 8.964 0.021 RESID 418 (R): N 118.912 118.912 122.014 -3.102 RESID 418 (R): HA 4.297 4.297 4.485 -0.188 RESID 418 (R): C 176.089 176.089 176.361 -0.272 RESID 418 (R): CA 56.233 56.233 54.440 1.793 RESID 418 (R): CB 31.657 31.657 30.398 1.259 RESID 418 (R): H 7.893 7.893 7.983 -0.090 RESID 419 (G): N 108.419 108.419 106.503 1.916 RESID 419 (G): C 174.846 174.846 174.388 0.458 RESID 419 (G): CA 45.932 45.932 45.330 0.602 RESID 419 (G): H 8.309 8.309 8.155 0.154 RESID 420 (G): N 108.971 108.971 108.725 0.246 RESID 420 (G): C 172.732 172.732 173.985 -1.253 RESID 420 (G): CA 43.680 43.680 44.245 -0.565 RESID 420 (G): H 8.015 8.015 7.767 0.248 RESID 421 (E): N 116.748 116.748 119.462 -2.714 RESID 421 (E): HA 3.829 3.829 4.306 -0.477 RESID 421 (E): C 175.535 175.535 175.583 -0.048 RESID 421 (E): CA 55.873 55.873 56.825 -0.952 RESID 421 (E): CB 31.224 31.224 30.455 0.769 RESID 421 (E): H 8.377 8.377 8.246 0.131 RESID 422 (V): N 119.246 119.246 119.514 -0.268 RESID 422 (V): HA 4.478 4.478 4.741 -0.263 RESID 422 (V): C 175.544 175.544 175.377 0.167 RESID 422 (V): CA 62.417 62.417 61.553 0.864 RESID 422 (V): CB 33.760 33.760 34.546 -0.786 RESID 422 (V): H 8.257 8.257 8.335 -0.078 RESID 423 (I): N 127.788 127.788 128.153 -0.365 RESID 423 (I): HA 4.316 4.316 4.451 -0.135 RESID 423 (I): C 175.218 175.218 175.313 -0.095 RESID 423 (I): CA 57.203 57.203 58.671 -1.468 RESID 423 (I): CB 37.669 37.669 38.815 -1.146 RESID 423 (I): H 8.924 8.924 8.135 0.789 RESID 424 (T): N 117.789 117.789 119.016 -1.227 RESID 424 (T): HA 5.574 5.574 5.106 0.468 RESID 424 (T): C 173.765 173.765 173.298 0.467 RESID 424 (T): CA 59.692 59.692 60.022 -0.329 RESID 424 (T): CB 72.495 72.495 70.796 1.699 RESID 424 (T): H 8.920 8.920 8.594 0.326 RESID 425 (A): N 122.011 122.011 125.241 -3.230 RESID 425 (A): HA 4.399 4.399 4.786 -0.387 RESID 425 (A): C 175.323 175.323 175.564 -0.241 RESID 425 (A): CA 51.602 51.602 51.809 -0.206 RESID 425 (A): CB 23.187 23.187 22.192 0.995 RESID 425 (A): H 8.481 8.481 8.275 0.206 RESID 426 (S): N 117.354 117.354 120.781 -3.427 RESID 426 (S): HA 5.205 5.205 5.114 0.091 RESID 426 (S): C 173.809 173.809 173.712 0.097 RESID 426 (S): CA 56.733 56.733 59.260 -2.527 RESID 426 (S): CB 63.905 63.905 62.972 0.932 RESID 426 (S): H 8.928 8.928 8.553 0.375 RESID 427 (F): N 118.541 118.541 127.868 -9.327 RESID 427 (F): HA 4.682 4.682 4.583 0.099 RESID 427 (F): C 175.190 175.190 174.597 0.593 RESID 427 (F): CA 57.193 57.193 57.054 0.139 RESID 427 (F): CB 39.421 39.421 42.087 -2.666 RESID 427 (F): H 8.070 8.070 8.801 -0.731 RESID 428 (D): N 119.471 119.471 126.970 -7.499 RESID 428 (D): HA 4.300 4.300 4.011 0.289 RESID 428 (D): C 175.894 175.894 176.304 -0.410 RESID 428 (D): CA 55.753 55.753 54.433 1.320 RESID 428 (D): CB 39.298 39.298 39.759 -0.461 RESID 428 (D): H 9.523 9.523 8.777 0.746 RESID 429 (G): N 104.321 104.321 103.604 0.717 RESID 429 (G): C 173.634 173.634 173.913 -0.279 RESID 429 (G): CA 45.734 45.734 44.867 0.867 RESID 429 (G): H 8.528 8.528 8.277 0.251 RESID 430 (E): N 118.392 118.392 118.934 -0.542 RESID 430 (E): HA 4.457 4.457 4.647 -0.190 RESID 430 (E): C 174.108 174.108 174.935 -0.827 RESID 430 (E): CA 54.264 54.264 54.120 0.144 RESID 430 (E): CB 34.191 34.191 31.959 2.232 RESID 430 (E): H 7.376 7.376 7.817 -0.441 RESID 431 (T): N 116.177 116.177 116.570 -0.393 RESID 431 (T): HA 4.285 4.285 4.620 -0.335 RESID 431 (T): C 173.086 173.086 173.937 -0.851 RESID 431 (T): CA 62.344 62.344 61.805 0.539 RESID 431 (T): CB 69.472 69.472 68.412 1.060 RESID 431 (T): H 8.245 8.245 8.421 -0.176 RESID 432 (H): N 126.549 126.549 128.478 -1.929 RESID 432 (H): HA 4.483 4.483 4.748 -0.265 RESID 432 (H): C 173.522 173.522 174.294 -0.772 RESID 432 (H): CA 54.649 54.649 55.677 -1.028 RESID 432 (H): CB 32.778 32.778 31.335 1.443 RESID 432 (H): H 8.786 8.786 8.796 -0.010 RESID 433 (S): N 115.502 115.502 119.035 -3.533 RESID 433 (S): HA 5.766 5.766 5.928 -0.162 RESID 433 (S): C 173.435 173.435 173.811 -0.376 RESID 433 (S): CA 57.375 57.375 56.632 0.743 RESID 433 (S): CB 66.281 66.281 65.601 0.680 RESID 433 (S): H 8.630 8.630 8.573 0.057 RESID 434 (I): N 121.303 121.303 117.570 3.733 RESID 434 (I): HA 4.510 4.510 4.837 -0.327 RESID 434 (I): C 173.238 173.238 174.315 -1.077 RESID 434 (I): CA 59.345 59.345 59.132 0.213 RESID 434 (I): CB 43.489 43.489 41.427 2.062 RESID 434 (I): H 9.067 9.067 8.744 0.323 RESID 435 (Q): N 119.719 119.719 117.770 1.949 RESID 435 (Q): HA 4.764 4.764 5.316 -0.552 RESID 435 (Q): C 176.584 176.584 175.546 1.038 RESID 435 (Q): CA 54.171 54.171 54.308 -0.137 RESID 435 (Q): CB 30.372 30.372 32.051 -1.679 RESID 435 (Q): H 8.135 8.135 8.289 -0.154 RESID 436 (L): N 121.731 121.731 121.316 0.415 RESID 436 (L): HA 4.161 4.161 4.864 -0.703 RESID 436 (L): CA 52.717 52.717 51.342 1.375 RESID 436 (L): CB 40.260 40.260 43.358 -3.098 RESID 436 (L): H 8.756 8.756 8.504 0.252 RESID 437 (P): HA 4.472 4.472 4.637 -0.165 RESID 437 (P): CA 61.389 61.389 60.799 0.590 RESID 437 (P): CB 30.180 30.180 30.981 -0.801 RESID 438 (P): HA 4.117 4.117 4.648 -0.531 RESID 438 (P): C 176.051 176.051 176.254 -0.203 RESID 438 (P): CA 62.915 62.915 62.387 0.528 RESID 438 (P): CB 30.753 30.753 32.171 -1.418 RESID 439 (V): N 121.526 121.526 119.294 2.232 RESID 439 (V): HA 3.931 3.931 4.181 -0.250 RESID 439 (V): CA 61.197 61.197 60.037 1.160 RESID 439 (V): CB 34.106 34.106 33.555 0.551 RESID 439 (V): H 7.940 7.940 7.665 0.275 RESID 440 (N): HA 4.788 4.788 4.782 0.006 RESID 440 (N): C 174.227 174.227 173.851 0.376 RESID 440 (N): CA 52.810 52.810 53.007 -0.197 RESID 440 (N): CB 40.085 40.085 39.500 0.585 RESID 441 (S): N 111.640 111.640 114.015 -2.375 RESID 441 (S): HA 4.811 4.811 4.746 0.065 RESID 441 (S): C 173.989 173.989 174.854 -0.865 RESID 441 (S): CA 56.309 56.309 55.580 0.729 RESID 441 (S): CB 66.096 66.096 64.895 1.201 RESID 441 (S): H 7.356 7.356 7.675 -0.319 RESID 442 (A): N 126.621 126.621 129.345 -2.724 RESID 442 (A): HA 3.750 3.750 4.278 -0.528 RESID 442 (A): C 178.819 178.819 179.334 -0.515 RESID 442 (A): CA 55.781 55.781 54.795 0.986 RESID 442 (A): CB 17.984 17.984 18.708 -0.724 RESID 442 (A): H 9.007 9.007 9.039 -0.032 RESID 443 (S): N 112.044 112.044 114.883 -2.839 RESID 443 (S): HA 4.024 4.024 4.165 -0.141 RESID 443 (S): C 177.346 177.346 175.945 1.401 RESID 443 (S): CA 61.536 61.536 61.268 0.268 RESID 443 (S): CB 61.888 61.888 63.253 -1.365 RESID 443 (S): H 8.535 8.535 7.875 0.660 RESID 444 (F): N 121.807 121.807 121.978 -0.171 RESID 444 (F): HA 4.197 4.197 4.460 -0.263 RESID 444 (F): C 177.999 177.999 176.585 1.414 RESID 444 (F): CA 61.065 61.065 59.322 1.743 RESID 444 (F): CB 39.127 39.127 39.250 -0.123 RESID 444 (F): H 7.765 7.765 7.811 -0.046 RESID 445 (A): N 121.823 121.823 124.082 -2.259 RESID 445 (A): HA 3.808 3.808 4.033 -0.225 RESID 445 (A): C 178.449 178.449 179.378 -0.929 RESID 445 (A): CA 55.452 55.452 55.287 0.165 RESID 445 (A): CB 18.226 18.226 18.354 -0.128 RESID 445 (A): H 7.819 7.819 7.788 0.031 RESID 446 (L): N 116.706 116.706 117.912 -1.206 RESID 446 (L): HA 3.948 3.948 3.993 -0.045 RESID 446 (L): C 179.665 179.665 179.213 0.452 RESID 446 (L): CA 57.702 57.702 57.356 0.346 RESID 446 (L): CB 40.517 40.517 41.560 -1.043 RESID 446 (L): H 8.349 8.349 7.457 0.892 RESID 447 (R): N 121.262 121.262 119.240 2.022 RESID 447 (R): HA 4.037 4.037 3.899 0.138 RESID 447 (R): C 178.344 178.344 178.677 -0.333 RESID 447 (R): CA 59.089 59.089 59.223 -0.134 RESID 447 (R): CB 30.070 30.070 29.729 0.341 RESID 447 (R): H 7.861 7.861 7.913 -0.052 RESID 448 (F): N 121.152 121.152 119.266 1.886 RESID 448 (F): HA 3.832 3.832 4.253 -0.421 RESID 448 (F): C 179.049 179.049 177.308 1.741 RESID 448 (F): CA 62.009 62.009 61.983 0.026 RESID 448 (F): CB 38.523 38.523 39.496 -0.973 RESID 448 (F): H 8.288 8.288 7.996 0.292 RESID 449 (L): N 119.715 119.715 114.932 4.783 RESID 449 (L): HA 3.995 3.995 4.577 -0.582 RESID 449 (L): C 178.491 178.491 178.735 -0.244 RESID 449 (L): CA 57.757 57.757 57.060 0.697 RESID 449 (L): CB 41.865 41.865 40.655 1.210 RESID 449 (L): H 8.304 8.304 7.810 0.494 RESID 450 (E): N 122.098 122.098 122.301 -0.203 RESID 450 (E): HA 3.943 3.943 4.214 -0.271 RESID 450 (E): C 179.460 179.460 179.145 0.315 RESID 450 (E): CA 59.762 59.762 59.239 0.523 RESID 450 (E): CB 29.477 29.477 29.508 -0.031 RESID 450 (E): H 8.488 8.488 8.400 0.088 RESID 451 (N): N 118.672 118.672 118.287 0.385 RESID 451 (N): HA 4.322 4.322 4.404 -0.082 RESID 451 (N): C 177.302 177.302 176.630 0.672 RESID 451 (N): CA 56.468 56.468 56.198 0.270 RESID 451 (N): CB 38.152 38.152 38.646 -0.494 RESID 451 (N): H 7.901 7.901 8.345 -0.444 RESID 452 (F): N 123.458 123.458 120.888 2.570 RESID 452 (F): HA 4.230 4.230 4.395 -0.165 RESID 452 (F): C 177.395 177.395 177.069 0.326 RESID 452 (F): CA 60.047 60.047 60.777 -0.730 RESID 452 (F): CB 39.763 39.763 39.149 0.614 RESID 452 (F): H 8.269 8.269 7.641 0.628 RESID 453 (C): N 115.813 115.813 117.355 -1.542 RESID 453 (C): HA 3.728 3.728 3.996 -0.268 RESID 453 (C): C 176.686 176.686 176.449 0.237 RESID 453 (C): CA 63.924 63.924 60.707 3.217 RESID 453 (C): CB 26.763 26.763 27.439 -0.676 RESID 453 (C): H 8.772 8.772 8.471 0.301 RESID 454 (H): N 118.967 118.967 120.516 -1.549 RESID 454 (H): HA 4.371 4.371 4.263 0.108 RESID 454 (H): C 179.794 179.794 176.693 3.101 RESID 454 (H): CA 59.346 59.346 59.986 -0.639 RESID 454 (H): CB 28.410 28.410 29.802 -1.392 RESID 454 (H): H 8.104 8.104 7.819 0.285 RESID 455 (S): N 119.235 119.235 114.242 4.993 RESID 455 (S): C 173.964 173.964 175.254 -1.290 RESID 455 (S): CB 62.099 62.099 62.989 -0.890 RESID 455 (S): H 8.061 8.061 7.462 0.599 RESID 456 (L): N 117.677 117.677 117.653 0.024 RESID 456 (L): HA 3.668 3.668 4.190 -0.522 RESID 456 (L): C 175.180 175.180 176.561 -1.381 RESID 456 (L): CA 54.884 54.884 55.374 -0.490 RESID 456 (L): CB 42.982 42.982 41.790 1.192 RESID 456 (L): H 7.059 7.059 7.167 -0.108 RESID 457 (Q): N 113.249 113.249 111.488 1.761 RESID 457 (Q): HA 3.794 3.794 3.881 -0.087 RESID 457 (Q): C 174.008 174.008 174.622 -0.614 RESID 457 (Q): CA 56.859 56.859 56.702 0.157 RESID 457 (Q): CB 26.526 26.526 26.110 0.416 RESID 457 (Q): H 7.571 7.571 7.657 -0.086 RESID 458 (C): N 114.503 114.503 117.376 -2.873 RESID 458 (C): HA 4.775 4.775 4.552 0.223 RESID 458 (C): C 174.218 174.218 173.494 0.724 RESID 458 (C): CA 54.632 54.632 57.301 -2.669 RESID 458 (C): CB 28.596 28.596 30.076 -1.480 RESID 458 (C): H 8.131 8.131 7.681 0.450 RESID 459 (D): N 118.622 118.622 123.415 -4.793 RESID 459 (D): HA 4.212 4.212 4.767 -0.555 RESID 459 (D): C 175.727 175.727 175.221 0.506 RESID 459 (D): CA 56.014 56.014 53.420 2.594 RESID 459 (D): CB 41.918 41.918 44.895 -2.977 RESID 459 (D): H 8.280 8.280 8.310 -0.030 RESID 460 (N): N 116.738 116.738 115.143 1.595 RESID 460 (N): HA 4.657 4.657 4.336 0.321 RESID 460 (N): C 173.921 173.921 176.097 -2.176 RESID 460 (N): CA 53.453 53.453 54.420 -0.967 RESID 460 (N): CB 38.186 38.186 38.195 -0.009 RESID 460 (N): H 8.851 8.851 8.806 0.045 RESID 461 (L): N 118.177 118.177 118.008 0.169 RESID 461 (L): HA 4.172 4.172 4.552 -0.380 RESID 461 (L): C 174.707 174.707 175.671 -0.964 RESID 461 (L): CA 57.495 57.495 56.437 1.058 RESID 461 (L): CB 44.484 44.484 42.677 1.807 RESID 461 (L): H 7.823 7.823 7.937 -0.114 RESID 462 (L): N 112.916 112.916 109.731 3.185 RESID 462 (L): HA 5.754 5.754 5.207 0.547 RESID 462 (L): C 177.350 177.350 174.758 2.592 RESID 462 (L): CA 52.335 52.335 53.051 -0.716 RESID 462 (L): CB 44.914 44.914 45.432 -0.518 RESID 462 (L): H 7.537 7.537 7.273 0.264 RESID 463 (S): N 113.745 113.745 111.834 1.911 RESID 463 (S): HA 4.683 4.683 4.751 -0.068 RESID 463 (S): C 173.358 173.358 175.088 -1.730 RESID 463 (S): CA 56.643 56.643 57.824 -1.181 RESID 463 (S): CB 65.490 65.490 66.599 -1.109 RESID 463 (S): H 8.533 8.533 8.248 0.285 RESID 464 (S): N 120.184 120.184 119.045 1.139 RESID 464 (S): HA 4.915 4.915 4.537 0.378 RESID 464 (S): C 173.149 173.149 174.672 -1.523 RESID 464 (S): CA 59.481 59.481 60.156 -0.675 RESID 464 (S): CB 63.716 63.716 63.534 0.182 RESID 464 (S): H 8.763 8.763 8.962 -0.199 RESID 465 (Q): N 121.923 121.923 118.492 3.431 RESID 465 (Q): HA 4.516 4.516 4.750 -0.234 RESID 465 (Q): CA 52.438 52.438 52.740 -0.302 RESID 465 (Q): CB 29.992 29.992 29.869 0.123 RESID 465 (Q): H 8.197 8.197 7.740 0.457 RESID 466 (P): HA 3.153 3.153 3.869 -0.716 RESID 466 (P): C 176.898 176.898 175.973 0.925 RESID 466 (P): CA 62.110 62.110 62.417 -0.307 RESID 466 (P): CB 31.890 31.890 32.002 -0.112 RESID 467 (F): N 120.533 120.533 116.810 3.723 RESID 467 (F): HA 4.175 4.175 4.426 -0.251 RESID 467 (F): C 175.453 175.453 176.420 -0.967 RESID 467 (F): CA 58.881 58.881 59.398 -0.517 RESID 467 (F): CB 39.737 39.737 38.524 1.213 RESID 467 (F): H 8.466 8.466 8.480 -0.014 N HA C CA CB H RESID 353 (M): 2.437 -0.847 ----- -0.463 -0.362 -0.512 RESID 354 (M): ----- -0.277 1.720 1.774 -2.328 ----- RESID 355 (S): 3.363 -0.214 0.108 0.356 -0.386 -0.124 RESID 356 (T): 2.049 -0.398 -0.372 -0.428 0.794 -0.188 RESID 357 (V): -1.272 -0.185 -2.301 0.591 -0.188 -0.055 RESID 358 (C): 5.534 -0.128 -1.630 -0.051 -0.207 -0.954 RESID 359 (V): 7.008 -0.690 -0.436 1.693 1.426 0.015 RESID 360 (Y): 3.457 -0.275 -1.460 2.146 1.322 0.705 RESID 361 (V): -6.531 0.455 -0.464 -2.018 3.008 0.067 RESID 362 (N): -0.238 -0.937 -0.728 -0.400 -2.421 0.979 RESID 363 (K): -3.147 -0.358 -0.585 -0.499 -0.201 -0.089 RESID 364 (H): -1.823 0.196 -1.005 -1.931 -0.649 -0.260 RESID 365 (G): -0.905 ----- 8.518 -1.033 ----- -0.644 RESID 366 (N): 0.591 -0.012 1.630 0.736 -1.973 0.235 RESID 367 (F): 3.615 -0.011 -0.035 -2.759 -1.344 -0.146 RESID 368 (G): 0.010 ----- ----- 0.066 ----- 0.082 RESID 369 (P): ----- -0.295 1.161 0.407 0.936 ----- RESID 370 (H): -2.286 0.325 1.740 -0.785 2.683 1.692 RESID 371 (L): 0.339 0.057 -1.083 0.280 0.287 -1.083 RESID 372 (D): -1.576 -0.066 ----- -1.808 -0.820 0.479 RESID 373 (P): ----- -0.378 0.103 0.138 1.004 ----- RESID 374 (K): -4.540 -0.260 0.192 0.116 0.024 0.159 RESID 375 (R): -3.589 -0.003 0.668 -1.191 0.578 -1.186 RESID 376 (I): 4.869 -0.383 1.495 -0.985 -2.321 0.003 RESID 377 (Q): -2.228 -0.617 -1.208 1.186 -0.771 -0.042 RESID 378 (Q): -3.544 -0.049 -0.745 -0.933 0.174 -0.619 RESID 379 (L): 1.944 -0.447 ----- 1.617 0.421 -0.311 RESID 380 (P): ----- -0.029 -2.403 -0.315 -0.609 ----- RESID 381 (D): -2.790 -0.181 0.863 1.096 0.197 -0.417 RESID 382 (H): -2.139 0.288 -1.156 -0.466 0.930 -0.166 RESID 383 (F): -0.956 -0.362 -0.535 -1.341 0.399 0.673 RESID 384 (G): -0.473 ----- ----- -0.869 ----- 0.051 RESID 385 (P): ----- -0.231 0.353 -1.309 2.152 ----- RESID 386 (G): -0.032 ----- ----- 0.237 ----- -0.201 RESID 387 (P): ----- -0.292 1.766 0.781 0.280 ----- RESID 388 (V): -3.990 -0.180 -1.832 -0.101 -0.821 0.038 RESID 389 (N): -0.831 -0.300 -1.535 0.573 -0.768 -0.023 RESID 390 (V): 0.325 -0.252 -0.357 0.053 1.361 -0.794 RESID 391 (V): 0.284 -0.301 -1.078 0.999 0.575 -0.148 RESID 392 (L): -0.017 -0.529 -0.444 0.544 0.784 0.838 RESID 393 (R): -3.229 -0.540 -1.158 0.862 -0.816 -0.482 RESID 394 (R): -3.198 -0.119 1.567 2.066 1.906 0.332 RESID 395 (I): -0.378 -1.147 -0.994 0.777 1.229 0.893 RESID 396 (V): 2.270 -0.334 -0.266 0.975 -0.023 0.441 RESID 397 (Q): -0.274 -0.408 -1.060 -0.357 1.392 0.588 RESID 398 (A): -3.314 0.038 0.338 0.408 -0.362 -0.146 RESID 399 (C): -1.737 -0.629 -0.717 3.314 0.049 -0.169 RESID 400 (V): -1.865 -0.457 1.211 -0.161 0.073 -0.407 RESID 401 (D): 2.019 -0.137 0.624 -0.280 -1.456 0.932 RESID 402 (C): 1.067 -0.426 -2.311 3.661 0.665 -0.052 RESID 403 (A): -0.404 -0.164 1.704 1.210 1.124 0.157 RESID 404 (L): -0.186 -0.274 ----- 2.575 0.398 0.078 RESID 405 (E): ----- 0.497 -1.587 -2.053 1.300 ----- RESID 406 (T): 7.192 -0.554 -1.211 1.729 0.359 -0.244 RESID 407 (K): -1.751 -1.538 0.305 0.541 1.158 0.057 RESID 408 (T): 1.086 -0.887 -0.950 0.612 -1.245 -0.464 RESID 409 (V): -1.931 -0.581 -1.507 0.957 1.053 -1.071 RESID 410 (F): -2.548 -0.637 0.233 0.910 1.176 -0.437 RESID 411 (G): -4.710 ----- -0.845 -0.557 ----- -0.549 RESID 412 (Y): -1.584 -0.049 0.949 0.129 -1.398 -0.355 RESID 413 (L): 5.561 -0.538 0.298 0.420 -2.166 0.080 RESID 414 (K): 3.700 -0.090 ----- 0.388 -0.170 0.389 RESID 415 (P): ----- -0.414 0.276 1.278 0.370 ----- RESID 416 (D): -3.841 -0.158 0.110 -0.598 0.711 -0.466 RESID 417 (N): -3.411 -0.009 0.418 -0.323 1.023 0.021 RESID 418 (R): -3.102 -0.188 -0.272 1.793 1.259 -0.090 RESID 419 (G): 1.916 ----- 0.458 0.602 ----- 0.154 RESID 420 (G): 0.246 ----- -1.253 -0.565 ----- 0.248 RESID 421 (E): -2.714 -0.477 -0.048 -0.952 0.769 0.131 RESID 422 (V): -0.268 -0.263 0.167 0.864 -0.786 -0.078 RESID 423 (I): -0.365 -0.135 -0.095 -1.468 -1.146 0.789 RESID 424 (T): -1.227 0.468 0.467 -0.329 1.699 0.326 RESID 425 (A): -3.230 -0.387 -0.241 -0.206 0.995 0.206 RESID 426 (S): -3.427 0.091 0.097 -2.527 0.932 0.375 RESID 427 (F): -9.327 0.099 0.593 0.139 -2.666 -0.731 RESID 428 (D): -7.499 0.289 -0.410 1.320 -0.461 0.746 RESID 429 (G): 0.717 ----- -0.279 0.867 ----- 0.251 RESID 430 (E): -0.542 -0.190 -0.827 0.144 2.232 -0.441 RESID 431 (T): -0.393 -0.335 -0.851 0.539 1.060 -0.176 RESID 432 (H): -1.929 -0.265 -0.772 -1.028 1.443 -0.010 RESID 433 (S): -3.533 -0.162 -0.376 0.743 0.680 0.057 RESID 434 (I): 3.733 -0.327 -1.077 0.213 2.062 0.323 RESID 435 (Q): 1.949 -0.552 1.038 -0.137 -1.679 -0.154 RESID 436 (L): 0.415 -0.703 ----- 1.375 -3.098 0.252 RESID 437 (P): ----- -0.165 ----- 0.590 -0.801 ----- RESID 438 (P): ----- -0.531 -0.203 0.528 -1.418 ----- RESID 439 (V): 2.232 -0.250 ----- 1.160 0.551 0.275 RESID 440 (N): ----- 0.006 0.376 -0.197 0.585 ----- RESID 441 (S): -2.375 0.065 -0.865 0.729 1.201 -0.319 RESID 442 (A): -2.724 -0.528 -0.515 0.986 -0.724 -0.032 RESID 443 (S): -2.839 -0.141 1.401 0.268 -1.365 0.660 RESID 444 (F): -0.171 -0.263 1.414 1.743 -0.123 -0.046 RESID 445 (A): -2.259 -0.225 -0.929 0.165 -0.128 0.031 RESID 446 (L): -1.206 -0.045 0.452 0.346 -1.043 0.892 RESID 447 (R): 2.022 0.138 -0.333 -0.134 0.341 -0.052 RESID 448 (F): 1.886 -0.421 1.741 0.026 -0.973 0.292 RESID 449 (L): 4.783 -0.582 -0.244 0.697 1.210 0.494 RESID 450 (E): -0.203 -0.271 0.315 0.523 -0.031 0.088 RESID 451 (N): 0.385 -0.082 0.672 0.270 -0.494 -0.444 RESID 452 (F): 2.570 -0.165 0.326 -0.730 0.614 0.628 RESID 453 (C): -1.542 -0.268 0.237 3.217 -0.676 0.301 RESID 454 (H): -1.549 0.108 3.101 -0.639 -1.392 0.285 RESID 455 (S): 4.993 ----- -1.290 ----- -0.890 0.599 RESID 456 (L): 0.024 -0.522 -1.381 -0.490 1.192 -0.108 RESID 457 (Q): 1.761 -0.087 -0.614 0.157 0.416 -0.086 RESID 458 (C): -2.873 0.223 0.724 -2.669 -1.480 0.450 RESID 459 (D): -4.793 -0.555 0.506 2.594 -2.977 -0.030 RESID 460 (N): 1.595 0.321 -2.176 -0.967 -0.009 0.045 RESID 461 (L): 0.169 -0.380 -0.964 1.058 1.807 -0.114 RESID 462 (L): 3.185 0.547 2.592 -0.716 -0.518 0.264 RESID 463 (S): 1.911 -0.068 -1.730 -1.181 -1.109 0.285 RESID 464 (S): 1.139 0.378 -1.523 -0.675 0.182 -0.199 RESID 465 (Q): 3.431 -0.234 ----- -0.302 0.123 0.457 RESID 466 (P): ----- -0.716 0.925 -0.307 -0.112 ----- RESID 467 (F): 3.723 -0.251 -0.967 -0.517 1.213 -0.014 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 103 Average Difference: 0.329 +/- 2.973 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 123 Average Difference: 0.225 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.376 ppm Count: 104 Average Difference: 0.075 +/- 1.381 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 115 Average Difference: -0.197 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 108 Average Difference: -0.059 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 103 Average Difference: -0.038 +/- 0.471 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.684 -0.161 RESID 352 (H): C 175.278 175.278 175.674 -0.396 RESID 352 (H): CA 56.560 56.560 56.139 0.421 RESID 352 (H): CB 30.832 30.832 30.024 0.808 RESID 353 (M): N 121.809 121.809 122.721 -0.912 RESID 353 (M): HA 3.712 3.712 4.558 -0.846 RESID 353 (M): CA 55.533 55.533 54.767 0.766 RESID 353 (M): CB 32.769 32.769 33.597 -0.828 RESID 353 (M): H 8.237 8.237 7.363 0.874 RESID 354 (M): HA 4.566 4.566 4.686 -0.120 RESID 354 (M): C 176.111 176.111 174.908 1.203 RESID 354 (M): CA 55.274 55.274 53.969 1.305 RESID 354 (M): CB 32.729 32.729 32.044 0.685 RESID 355 (S): N 118.671 118.671 116.116 2.555 RESID 355 (S): HA 4.464 4.464 4.810 -0.346 RESID 355 (S): C 173.575 173.575 173.652 -0.077 RESID 355 (S): CA 58.925 58.925 58.667 0.258 RESID 355 (S): CB 64.029 64.029 63.781 0.248 RESID 355 (S): H 8.302 8.302 8.611 -0.309 RESID 356 (T): N 115.456 115.456 112.276 3.180 RESID 356 (T): HA 4.834 4.834 5.360 -0.526 RESID 356 (T): C 173.087 173.087 173.593 -0.506 RESID 356 (T): CA 60.303 60.303 60.124 0.179 RESID 356 (T): CB 72.009 72.009 71.520 0.489 RESID 356 (T): H 8.011 8.011 8.228 -0.217 RESID 357 (V): N 117.923 117.923 118.773 -0.850 RESID 357 (V): HA 4.481 4.481 4.669 -0.188 RESID 357 (V): C 171.401 171.401 173.362 -1.961 RESID 357 (V): CA 60.284 60.284 60.020 0.264 RESID 357 (V): CB 35.849 35.849 35.308 0.541 RESID 357 (V): H 8.562 8.562 8.418 0.144 RESID 358 (C): N 125.284 125.284 121.810 3.474 RESID 358 (C): HA 4.976 4.976 4.650 0.326 RESID 358 (C): C 172.572 172.572 174.274 -1.702 RESID 358 (C): CA 57.114 57.114 57.233 -0.119 RESID 358 (C): CB 29.140 29.140 28.308 0.832 RESID 358 (C): H 7.865 7.865 8.852 -0.987 RESID 359 (V): N 125.792 125.792 128.374 -2.582 RESID 359 (V): HA 4.355 4.355 4.526 -0.171 RESID 359 (V): C 173.812 173.812 174.587 -0.775 RESID 359 (V): CA 60.846 60.846 60.882 -0.036 RESID 359 (V): CB 35.405 35.405 34.002 1.403 RESID 359 (V): H 8.481 8.481 8.752 -0.271 RESID 360 (Y): N 127.355 127.355 124.056 3.299 RESID 360 (Y): HA 4.629 4.629 4.787 -0.158 RESID 360 (Y): C 174.724 174.724 175.399 -0.675 RESID 360 (Y): CA 58.565 58.565 56.800 1.765 RESID 360 (Y): CB 40.074 40.074 39.970 0.104 RESID 360 (Y): H 9.475 9.475 8.465 1.010 RESID 361 (V): N 120.276 120.276 126.050 -5.774 RESID 361 (V): HA 4.631 4.631 4.138 0.493 RESID 361 (V): C 175.388 175.388 176.161 -0.773 RESID 361 (V): CA 60.913 60.913 62.848 -1.935 RESID 361 (V): CB 34.079 34.079 31.284 2.796 RESID 361 (V): H 7.988 7.988 8.022 -0.034 RESID 362 (N): N 126.964 126.964 127.931 -0.967 RESID 362 (N): HA 4.017 4.017 4.907 -0.890 RESID 362 (N): C 175.159 175.159 175.999 -0.840 RESID 362 (N): CA 51.243 51.243 51.225 0.018 RESID 362 (N): CB 36.264 36.264 37.782 -1.518 RESID 362 (N): H 9.161 9.161 8.341 0.820 RESID 363 (K): N 123.352 123.352 124.401 -1.049 RESID 363 (K): HA 3.870 3.870 4.147 -0.277 RESID 363 (K): C 176.047 176.047 177.074 -1.027 RESID 363 (K): CA 57.107 57.107 58.245 -1.138 RESID 363 (K): CB 31.373 31.373 31.686 -0.314 RESID 363 (K): H 8.314 8.314 7.807 0.507 RESID 364 (H): N 116.075 116.075 118.478 -2.403 RESID 364 (H): HA 4.689 4.689 4.526 0.163 RESID 364 (H): C 174.715 174.715 175.947 -1.232 RESID 364 (H): CA 55.012 55.012 57.618 -2.606 RESID 364 (H): CB 29.891 29.891 30.061 -0.170 RESID 364 (H): H 7.570 7.570 7.923 -0.353 RESID 365 (G): N 108.156 108.156 107.747 0.409 RESID 365 (G): C 182.453 182.453 173.616 8.837 RESID 365 (G): CA 44.529 44.529 44.193 0.336 RESID 365 (G): H 6.994 6.994 7.539 -0.545 RESID 366 (N): N 116.480 116.480 118.443 -1.963 RESID 366 (N): HA 4.346 4.346 4.157 0.189 RESID 366 (N): C 175.230 175.230 175.362 -0.132 RESID 366 (N): CA 52.012 52.012 52.801 -0.789 RESID 366 (N): CB 38.691 38.691 39.702 -1.011 RESID 366 (N): H 7.784 7.784 7.993 -0.209 RESID 367 (F): N 122.388 122.388 120.655 1.733 RESID 367 (F): HA 4.516 4.516 4.412 0.104 RESID 367 (F): C 175.900 175.900 175.911 -0.011 RESID 367 (F): CA 56.533 56.533 59.008 -2.475 RESID 367 (F): CB 38.597 38.597 39.745 -1.148 RESID 367 (F): H 8.008 8.008 8.149 -0.141 RESID 368 (G): N 104.827 104.827 105.386 -0.559 RESID 368 (G): CA 45.856 45.856 45.939 -0.083 RESID 368 (G): H 7.876 7.876 7.862 0.014 RESID 369 (P): HA 4.287 4.287 4.646 -0.359 RESID 369 (P): C 177.708 177.708 176.927 0.781 RESID 369 (P): CA 63.706 63.706 63.658 0.048 RESID 369 (P): CB 32.371 32.371 31.712 0.658 RESID 370 (H): N 115.028 115.028 116.581 -1.553 RESID 370 (H): HA 4.824 4.824 4.465 0.359 RESID 370 (H): C 176.449 176.449 174.746 1.703 RESID 370 (H): CA 56.534 56.534 56.773 -0.238 RESID 370 (H): CB 32.481 32.481 29.257 3.224 RESID 370 (H): H 9.004 9.004 8.364 0.640 RESID 371 (L): N 118.831 118.831 120.124 -1.293 RESID 371 (L): HA 4.600 4.600 4.054 0.546 RESID 371 (L): C 174.200 174.200 176.290 -2.090 RESID 371 (L): CA 53.438 53.438 53.483 -0.045 RESID 371 (L): CB 44.013 44.013 42.164 1.849 RESID 371 (L): H 6.418 6.418 7.413 -0.995 RESID 372 (D): N 121.305 121.305 125.174 -3.869 RESID 372 (D): HA 4.542 4.542 4.523 0.019 RESID 372 (D): CA 50.994 50.994 52.989 -1.995 RESID 372 (D): CB 42.051 42.051 43.146 -1.095 RESID 372 (D): H 8.647 8.647 8.114 0.533 RESID 373 (P): HA 3.676 3.676 4.105 -0.429 RESID 373 (P): C 178.307 178.307 178.218 0.089 RESID 373 (P): CA 65.051 65.051 64.917 0.134 RESID 373 (P): CB 32.584 32.584 31.837 0.747 RESID 374 (K): N 114.433 114.433 119.200 -4.767 RESID 374 (K): HA 3.876 3.876 4.118 -0.242 RESID 374 (K): C 179.536 179.536 179.337 0.199 RESID 374 (K): CA 58.895 58.895 58.961 -0.066 RESID 374 (K): CB 31.988 31.988 31.966 0.022 RESID 374 (K): H 7.822 7.822 7.791 0.031 RESID 375 (R): N 116.776 116.776 120.032 -3.256 RESID 375 (R): HA 4.071 4.071 4.078 -0.007 RESID 375 (R): C 179.533 179.533 178.836 0.697 RESID 375 (R): CA 58.171 58.171 59.167 -0.996 RESID 375 (R): CB 30.703 30.703 30.036 0.667 RESID 375 (R): H 6.934 6.934 8.143 -1.209 RESID 376 (I): N 122.312 122.312 117.359 4.953 RESID 376 (I): HA 3.608 3.608 3.966 -0.358 RESID 376 (I): C 178.165 178.165 176.615 1.550 RESID 376 (I): CA 62.301 62.301 63.234 -0.933 RESID 376 (I): CB 35.290 35.290 37.462 -2.172 RESID 376 (I): H 7.859 7.859 7.754 0.105 RESID 377 (Q): N 113.627 113.627 115.679 -2.052 RESID 377 (Q): HA 3.675 3.675 4.321 -0.646 RESID 377 (Q): C 176.527 176.527 178.553 -2.026 RESID 377 (Q): CA 58.008 58.008 56.884 1.124 RESID 377 (Q): CB 28.114 28.114 28.986 -0.872 RESID 377 (Q): H 7.436 7.436 7.621 -0.185 RESID 378 (Q): N 113.878 113.878 118.335 -4.457 RESID 378 (Q): HA 4.151 4.151 4.181 -0.030 RESID 378 (Q): C 176.485 176.485 177.154 -0.669 RESID 378 (Q): CA 55.275 55.275 56.580 -1.305 RESID 378 (Q): CB 29.305 29.305 28.870 0.435 RESID 378 (Q): H 6.911 6.911 7.590 -0.679 RESID 379 (L): N 120.809 120.809 118.630 2.179 RESID 379 (L): HA 4.209 4.209 4.666 -0.457 RESID 379 (L): CA 54.029 54.029 52.516 1.514 RESID 379 (L): CB 40.701 40.701 40.401 0.300 RESID 379 (L): H 7.368 7.368 7.547 -0.179 RESID 380 (P): HA 4.202 4.202 4.291 -0.089 RESID 380 (P): C 173.563 173.563 175.983 -2.420 RESID 380 (P): CA 62.226 62.226 62.843 -0.617 RESID 380 (P): CB 31.809 31.809 32.202 -0.393 RESID 381 (D): N 114.823 114.823 117.454 -2.631 RESID 381 (D): HA 4.226 4.226 4.454 -0.228 RESID 381 (D): C 176.275 176.275 175.748 0.527 RESID 381 (D): CA 56.506 56.506 55.340 1.166 RESID 381 (D): CB 41.676 41.676 41.161 0.514 RESID 381 (D): H 7.938 7.938 8.674 -0.736 RESID 382 (H): N 109.071 109.071 111.288 -2.217 RESID 382 (H): HA 5.004 5.004 4.770 0.234 RESID 382 (H): C 171.825 171.825 173.440 -1.615 RESID 382 (H): CA 54.485 54.485 54.338 0.147 RESID 382 (H): CB 31.499 31.499 32.494 -0.995 RESID 382 (H): H 6.907 6.907 7.264 -0.357 RESID 383 (F): N 118.808 118.808 121.561 -2.753 RESID 383 (F): HA 4.416 4.416 4.532 -0.116 RESID 383 (F): C 174.826 174.826 174.522 0.304 RESID 383 (F): CA 56.869 56.869 56.893 -0.024 RESID 383 (F): CB 42.487 42.487 40.745 1.742 RESID 383 (F): H 9.270 9.270 8.283 0.987 RESID 384 (G): N 109.983 109.983 110.428 -0.445 RESID 384 (G): CA 43.554 43.554 44.325 -0.771 RESID 384 (G): H 8.620 8.620 7.964 0.656 RESID 385 (P): HA 4.793 4.793 5.085 -0.292 RESID 385 (P): C 176.664 176.664 176.638 0.026 RESID 385 (P): CA 60.975 60.975 62.332 -1.357 RESID 385 (P): CB 34.365 34.365 31.931 2.434 RESID 386 (G): N 111.540 111.540 111.511 0.029 RESID 386 (G): CA 45.305 45.305 44.595 0.710 RESID 386 (G): H 8.149 8.149 8.463 -0.314 RESID 387 (P): HA 4.560 4.560 4.842 -0.282 RESID 387 (P): C 178.960 178.960 177.487 1.473 RESID 387 (P): CA 62.677 62.677 61.700 0.977 RESID 387 (P): CB 32.718 32.718 32.335 0.383 RESID 388 (V): N 120.620 120.620 124.832 -4.212 RESID 388 (V): HA 3.408 3.408 3.602 -0.194 RESID 388 (V): C 174.968 174.968 176.400 -1.432 RESID 388 (V): CA 66.130 66.130 66.502 -0.372 RESID 388 (V): CB 31.487 31.487 31.999 -0.512 RESID 388 (V): H 8.199 8.199 8.367 -0.168 RESID 389 (N): N 115.337 115.337 116.119 -0.782 RESID 389 (N): HA 3.999 3.999 4.315 -0.316 RESID 389 (N): C 175.824 175.824 177.393 -1.569 RESID 389 (N): CA 57.233 57.233 55.673 1.560 RESID 389 (N): CB 37.039 37.039 37.072 -0.033 RESID 389 (N): H 8.482 8.482 8.658 -0.176 RESID 390 (V): N 120.067 120.067 121.312 -1.245 RESID 390 (V): HA 3.369 3.369 3.813 -0.444 RESID 390 (V): C 177.214 177.214 178.073 -0.859 RESID 390 (V): CA 65.722 65.722 65.760 -0.038 RESID 390 (V): CB 32.628 32.628 31.749 0.879 RESID 390 (V): H 6.572 6.572 7.426 -0.854 RESID 391 (V): N 119.134 119.134 119.770 -0.636 RESID 391 (V): HA 3.194 3.194 3.571 -0.377 RESID 391 (V): C 177.129 177.129 177.904 -0.775 RESID 391 (V): CA 67.411 67.411 66.904 0.507 RESID 391 (V): CB 31.914 31.914 31.263 0.651 RESID 391 (V): H 7.999 7.999 8.252 -0.253 RESID 392 (L): N 117.128 117.128 117.273 -0.145 RESID 392 (L): HA 3.678 3.678 4.104 -0.426 RESID 392 (L): C 177.318 177.318 178.043 -0.725 RESID 392 (L): CA 58.536 58.536 58.246 0.290 RESID 392 (L): CB 41.671 41.671 40.735 0.936 RESID 392 (L): H 8.138 8.138 7.488 0.650 RESID 393 (R): N 116.738 116.738 119.884 -3.146 RESID 393 (R): HA 3.407 3.407 3.878 -0.471 RESID 393 (R): C 177.184 177.184 178.156 -0.972 RESID 393 (R): CA 59.816 59.816 58.812 1.004 RESID 393 (R): CB 28.695 28.695 29.539 -0.844 RESID 393 (R): H 7.198 7.198 7.360 -0.162 RESID 394 (R): N 115.560 115.560 119.381 -3.821 RESID 394 (R): HA 3.728 3.728 3.742 -0.014 RESID 394 (R): C 179.665 179.665 178.109 1.556 RESID 394 (R): CA 59.877 59.877 57.668 2.209 RESID 394 (R): CB 30.526 30.526 28.764 1.762 RESID 394 (R): H 8.108 8.108 7.896 0.212 RESID 395 (I): N 119.091 119.091 119.411 -0.320 RESID 395 (I): HA 2.757 2.757 3.832 -1.075 RESID 395 (I): C 177.187 177.187 178.055 -0.868 RESID 395 (I): CA 64.340 64.340 63.167 1.173 RESID 395 (I): CB 38.192 38.192 36.667 1.525 RESID 395 (I): H 8.059 8.059 7.168 0.891 RESID 396 (V): N 121.155 121.155 119.213 1.942 RESID 396 (V): HA 3.194 3.194 3.672 -0.478 RESID 396 (V): C 177.735 177.735 178.062 -0.327 RESID 396 (V): CA 67.929 67.929 67.537 0.392 RESID 396 (V): CB 31.160 31.160 31.133 0.027 RESID 396 (V): H 8.226 8.226 7.676 0.550 RESID 397 (Q): N 118.553 118.553 118.671 -0.118 RESID 397 (Q): HA 3.723 3.723 4.021 -0.298 RESID 397 (Q): C 177.242 177.242 178.211 -0.969 RESID 397 (Q): CA 58.448 58.448 58.814 -0.366 RESID 397 (Q): CB 29.590 29.590 28.163 1.427 RESID 397 (Q): H 8.748 8.748 8.332 0.416 RESID 398 (A): N 119.896 119.896 122.670 -2.774 RESID 398 (A): HA 4.215 4.215 4.127 0.088 RESID 398 (A): C 180.149 180.149 179.439 0.710 RESID 398 (A): CA 55.379 55.379 54.807 0.572 RESID 398 (A): CB 18.061 18.061 18.430 -0.369 RESID 398 (A): H 7.853 7.853 7.663 0.190 RESID 399 (C): N 116.259 116.259 115.993 0.266 RESID 399 (C): HA 3.772 3.772 4.175 -0.403 RESID 399 (C): C 176.862 176.862 176.422 0.440 RESID 399 (C): CA 65.964 65.964 63.589 2.375 RESID 399 (C): CB 27.177 27.177 27.186 -0.009 RESID 399 (C): H 8.032 8.032 7.869 0.163 RESID 400 (V): N 118.686 118.686 118.781 -0.095 RESID 400 (V): HA 3.362 3.362 3.806 -0.444 RESID 400 (V): C 178.997 178.997 177.722 1.275 RESID 400 (V): CA 67.531 67.531 66.068 1.463 RESID 400 (V): CB 31.630 31.630 31.766 -0.136 RESID 400 (V): H 8.009 8.009 7.784 0.225 RESID 401 (D): N 120.816 120.816 120.251 0.565 RESID 401 (D): HA 4.417 4.417 4.436 -0.019 RESID 401 (D): C 177.829 177.829 177.511 0.318 RESID 401 (D): CA 57.033 57.033 57.522 -0.488 RESID 401 (D): CB 40.100 40.100 41.050 -0.950 RESID 401 (D): H 8.879 8.879 8.204 0.675 RESID 402 (C): N 116.191 116.191 117.067 -0.876 RESID 402 (C): HA 4.212 4.212 4.547 -0.335 RESID 402 (C): C 172.782 172.782 173.676 -0.894 RESID 402 (C): CA 60.279 60.279 58.462 1.817 RESID 402 (C): CB 28.407 28.407 27.252 1.155 RESID 402 (C): H 7.713 7.713 7.791 -0.078 RESID 403 (A): N 123.018 123.018 122.328 0.690 RESID 403 (A): HA 4.282 4.282 4.301 -0.019 RESID 403 (A): C 178.085 178.085 176.316 1.769 RESID 403 (A): CA 53.100 53.100 50.754 2.346 RESID 403 (A): CB 20.886 20.886 20.104 0.782 RESID 403 (A): H 7.418 7.418 7.264 0.154 RESID 404 (L): N 122.923 122.923 124.280 -1.357 RESID 404 (L): HA 4.082 4.082 4.317 -0.235 RESID 404 (L): CA 57.824 57.824 55.007 2.817 RESID 404 (L): CB 42.154 42.154 42.338 -0.184 RESID 404 (L): H 8.120 8.120 7.959 0.161 RESID 405 (E): HA 4.563 4.563 4.007 0.556 RESID 405 (E): C 175.383 175.383 176.994 -1.611 RESID 405 (E): CA 54.539 54.539 56.688 -2.149 RESID 405 (E): CB 30.486 30.486 29.316 1.170 RESID 406 (T): N 123.081 123.081 115.585 7.496 RESID 406 (T): HA 3.413 3.413 3.971 -0.558 RESID 406 (T): C 174.765 174.765 175.967 -1.202 RESID 406 (T): CA 67.890 67.890 66.725 1.165 RESID 406 (T): CB 69.280 69.280 68.871 0.409 RESID 406 (T): H 8.453 8.453 8.792 -0.339 RESID 407 (K): N 117.773 117.773 119.288 -1.515 RESID 407 (K): HA 2.393 2.393 4.073 -1.680 RESID 407 (K): C 178.064 178.064 178.034 0.030 RESID 407 (K): CA 59.647 59.647 59.101 0.546 RESID 407 (K): CB 32.572 32.572 31.953 0.619 RESID 407 (K): H 8.608 8.608 8.442 0.166 RESID 408 (T): N 115.442 115.442 114.808 0.634 RESID 408 (T): HA 3.428 3.428 4.326 -0.898 RESID 408 (T): C 175.430 175.430 176.940 -1.510 RESID 408 (T): CA 65.482 65.482 65.097 0.385 RESID 408 (T): CB 68.195 68.195 69.517 -1.323 RESID 408 (T): H 7.126 7.126 7.689 -0.563 RESID 409 (V): N 119.264 119.264 122.482 -3.218 RESID 409 (V): HA 3.366 3.366 4.064 -0.698 RESID 409 (V): C 177.013 177.013 177.880 -0.867 RESID 409 (V): CA 66.921 66.921 65.894 1.027 RESID 409 (V): CB 32.150 32.150 31.813 0.337 RESID 409 (V): H 6.636 6.636 7.659 -1.023 RESID 410 (F): N 118.326 118.326 121.317 -2.991 RESID 410 (F): HA 3.837 3.837 4.492 -0.655 RESID 410 (F): C 177.325 177.325 176.795 0.530 RESID 410 (F): CA 61.442 61.442 60.307 1.135 RESID 410 (F): CB 40.078 40.078 39.050 1.028 RESID 410 (F): H 8.350 8.350 8.798 -0.448 RESID 411 (G): N 102.220 102.220 106.403 -4.183 RESID 411 (G): C 174.461 174.461 175.217 -0.756 RESID 411 (G): CA 45.957 45.957 46.064 -0.107 RESID 411 (G): H 7.338 7.338 7.836 -0.498 RESID 412 (Y): N 117.518 117.518 119.117 -1.599 RESID 412 (Y): HA 4.362 4.362 4.380 -0.018 RESID 412 (Y): C 176.330 176.330 175.403 0.927 RESID 412 (Y): CA 59.354 59.354 59.551 -0.197 RESID 412 (Y): CB 37.731 37.731 39.169 -1.438 RESID 412 (Y): H 7.304 7.304 7.685 -0.381 RESID 413 (L): N 121.224 121.224 115.899 5.325 RESID 413 (L): HA 4.244 4.244 4.709 -0.465 RESID 413 (L): C 175.509 175.509 174.801 0.708 RESID 413 (L): CA 53.918 53.918 52.990 0.928 RESID 413 (L): CB 41.568 41.568 44.505 -2.937 RESID 413 (L): H 7.332 7.332 7.261 0.071 RESID 414 (K): N 124.753 124.753 119.207 5.546 RESID 414 (K): HA 4.492 4.492 4.546 -0.054 RESID 414 (K): CA 53.283 53.283 52.590 0.693 RESID 414 (K): CB 32.657 32.657 32.438 0.219 RESID 414 (K): H 8.571 8.571 8.129 0.442 RESID 415 (P): HA 4.293 4.293 4.629 -0.336 RESID 415 (P): C 175.988 175.988 175.887 0.101 RESID 415 (P): CA 63.828 63.828 62.880 0.948 RESID 415 (P): CB 32.447 32.447 31.872 0.575 RESID 416 (D): N 122.538 122.538 123.886 -1.348 RESID 416 (D): HA 4.593 4.593 4.751 -0.158 RESID 416 (D): C 175.522 175.522 175.348 0.174 RESID 416 (D): CA 53.044 53.044 52.765 0.279 RESID 416 (D): CB 43.178 43.178 43.022 0.156 RESID 416 (D): H 8.134 8.134 7.954 0.180 RESID 417 (N): N 120.148 120.148 116.670 3.478 RESID 417 (N): HA 4.706 4.706 4.904 -0.198 RESID 417 (N): C 175.776 175.776 175.281 0.495 RESID 417 (N): CA 53.105 53.105 52.686 0.419 RESID 417 (N): CB 38.952 38.952 38.789 0.163 RESID 417 (N): H 8.985 8.985 8.485 0.500 RESID 418 (R): N 118.912 118.912 120.187 -1.275 RESID 418 (R): HA 4.297 4.297 4.511 -0.214 RESID 418 (R): C 176.089 176.089 176.384 -0.295 RESID 418 (R): CA 56.233 56.233 53.886 2.347 RESID 418 (R): CB 31.657 31.657 29.842 1.815 RESID 418 (R): H 7.893 7.893 8.033 -0.140 RESID 419 (G): N 108.419 108.419 107.370 1.049 RESID 419 (G): C 174.846 174.846 174.530 0.316 RESID 419 (G): CA 45.932 45.932 45.566 0.366 RESID 419 (G): H 8.309 8.309 8.195 0.114 RESID 420 (G): N 108.971 108.971 108.520 0.451 RESID 420 (G): C 172.732 172.732 173.975 -1.243 RESID 420 (G): CA 43.680 43.680 44.710 -1.030 RESID 420 (G): H 8.015 8.015 7.784 0.231 RESID 421 (E): N 116.748 116.748 119.869 -3.121 RESID 421 (E): HA 3.829 3.829 4.367 -0.538 RESID 421 (E): C 175.535 175.535 175.450 0.085 RESID 421 (E): CA 55.873 55.873 54.964 0.909 RESID 421 (E): CB 31.224 31.224 31.367 -0.143 RESID 421 (E): H 8.377 8.377 7.772 0.605 RESID 422 (V): N 119.246 119.246 120.047 -0.801 RESID 422 (V): HA 4.478 4.478 5.044 -0.566 RESID 422 (V): C 175.544 175.544 175.446 0.098 RESID 422 (V): CA 62.417 62.417 61.111 1.306 RESID 422 (V): CB 33.760 33.760 34.737 -0.977 RESID 422 (V): H 8.257 8.257 8.399 -0.142 RESID 423 (I): N 127.788 127.788 128.229 -0.441 RESID 423 (I): HA 4.316 4.316 4.454 -0.138 RESID 423 (I): C 175.218 175.218 175.249 -0.031 RESID 423 (I): CA 57.203 57.203 58.588 -1.385 RESID 423 (I): CB 37.669 37.669 39.374 -1.705 RESID 423 (I): H 8.924 8.924 8.506 0.418 RESID 424 (T): N 117.789 117.789 118.739 -0.950 RESID 424 (T): HA 5.574 5.574 5.027 0.547 RESID 424 (T): C 173.765 173.765 173.386 0.379 RESID 424 (T): CA 59.692 59.692 60.209 -0.517 RESID 424 (T): CB 72.495 72.495 70.618 1.877 RESID 424 (T): H 8.920 8.920 8.535 0.385 RESID 425 (A): N 122.011 122.011 127.193 -5.182 RESID 425 (A): HA 4.399 4.399 4.816 -0.417 RESID 425 (A): C 175.323 175.323 175.753 -0.430 RESID 425 (A): CA 51.602 51.602 51.708 -0.106 RESID 425 (A): CB 23.187 23.187 21.736 1.451 RESID 425 (A): H 8.481 8.481 8.238 0.243 RESID 426 (S): N 117.354 117.354 119.090 -1.736 RESID 426 (S): HA 5.205 5.205 4.871 0.334 RESID 426 (S): C 173.809 173.809 173.858 -0.049 RESID 426 (S): CA 56.733 56.733 58.500 -1.767 RESID 426 (S): CB 63.905 63.905 63.398 0.507 RESID 426 (S): H 8.928 8.928 8.464 0.464 RESID 427 (F): N 118.541 118.541 126.705 -8.164 RESID 427 (F): HA 4.682 4.682 4.627 0.055 RESID 427 (F): C 175.190 175.190 174.134 1.056 RESID 427 (F): CA 57.193 57.193 58.181 -0.988 RESID 427 (F): CB 39.421 39.421 41.546 -2.125 RESID 427 (F): H 8.070 8.070 8.864 -0.794 RESID 428 (D): N 119.471 119.471 127.585 -8.114 RESID 428 (D): HA 4.300 4.300 4.057 0.243 RESID 428 (D): C 175.894 175.894 176.417 -0.523 RESID 428 (D): CA 55.753 55.753 54.484 1.269 RESID 428 (D): CB 39.298 39.298 39.736 -0.438 RESID 428 (D): H 9.523 9.523 8.735 0.788 RESID 429 (G): N 104.321 104.321 103.478 0.843 RESID 429 (G): C 173.634 173.634 174.319 -0.685 RESID 429 (G): CA 45.734 45.734 44.837 0.897 RESID 429 (G): H 8.528 8.528 8.089 0.439 RESID 430 (E): N 118.392 118.392 120.625 -2.233 RESID 430 (E): HA 4.457 4.457 4.671 -0.214 RESID 430 (E): C 174.108 174.108 175.296 -1.188 RESID 430 (E): CA 54.264 54.264 54.480 -0.215 RESID 430 (E): CB 34.191 34.191 31.243 2.948 RESID 430 (E): H 7.376 7.376 7.768 -0.392 RESID 431 (T): N 116.177 116.177 116.783 -0.606 RESID 431 (T): HA 4.285 4.285 4.723 -0.438 RESID 431 (T): C 173.086 173.086 173.943 -0.857 RESID 431 (T): CA 62.344 62.344 61.438 0.906 RESID 431 (T): CB 69.472 69.472 69.031 0.441 RESID 431 (T): H 8.245 8.245 8.491 -0.246 RESID 432 (H): N 126.549 126.549 128.248 -1.699 RESID 432 (H): HA 4.483 4.483 4.898 -0.415 RESID 432 (H): C 173.522 173.522 173.986 -0.464 RESID 432 (H): CA 54.649 54.649 54.980 -0.331 RESID 432 (H): CB 32.778 32.778 31.413 1.365 RESID 432 (H): H 8.786 8.786 8.979 -0.193 RESID 433 (S): N 115.502 115.502 119.553 -4.051 RESID 433 (S): HA 5.766 5.766 5.871 -0.105 RESID 433 (S): C 173.435 173.435 173.947 -0.512 RESID 433 (S): CA 57.375 57.375 56.848 0.527 RESID 433 (S): CB 66.281 66.281 65.241 1.040 RESID 433 (S): H 8.630 8.630 8.636 -0.006 RESID 434 (I): N 121.303 121.303 118.553 2.750 RESID 434 (I): HA 4.510 4.510 4.739 -0.229 RESID 434 (I): C 173.238 173.238 174.367 -1.129 RESID 434 (I): CA 59.345 59.345 58.650 0.695 RESID 434 (I): CB 43.489 43.489 41.218 2.271 RESID 434 (I): H 9.067 9.067 8.853 0.214 RESID 435 (Q): N 119.719 119.719 119.194 0.525 RESID 435 (Q): HA 4.764 4.764 5.526 -0.762 RESID 435 (Q): C 176.584 176.584 176.059 0.525 RESID 435 (Q): CA 54.171 54.171 54.265 -0.094 RESID 435 (Q): CB 30.372 30.372 31.374 -1.002 RESID 435 (Q): H 8.135 8.135 8.430 -0.295 RESID 436 (L): N 121.731 121.731 121.847 -0.116 RESID 436 (L): HA 4.161 4.161 4.931 -0.770 RESID 436 (L): CA 52.717 52.717 51.480 1.237 RESID 436 (L): CB 40.260 40.260 43.297 -3.038 RESID 436 (L): H 8.756 8.756 8.434 0.322 RESID 437 (P): HA 4.472 4.472 4.745 -0.273 RESID 437 (P): CA 61.389 61.389 60.938 0.451 RESID 437 (P): CB 30.180 30.180 30.820 -0.640 RESID 438 (P): HA 4.117 4.117 4.363 -0.246 RESID 438 (P): C 176.051 176.051 175.972 0.079 RESID 438 (P): CA 62.915 62.915 62.424 0.491 RESID 438 (P): CB 30.753 30.753 32.087 -1.333 RESID 439 (V): N 121.526 121.526 120.364 1.162 RESID 439 (V): HA 3.931 3.931 4.324 -0.393 RESID 439 (V): CA 61.197 61.197 59.894 1.303 RESID 439 (V): CB 34.106 34.106 34.494 -0.388 RESID 439 (V): H 7.940 7.940 7.662 0.278 RESID 440 (N): HA 4.788 4.788 4.767 0.021 RESID 440 (N): C 174.227 174.227 173.775 0.452 RESID 440 (N): CA 52.810 52.810 52.861 -0.051 RESID 440 (N): CB 40.085 40.085 38.898 1.187 RESID 441 (S): N 111.640 111.640 114.113 -2.473 RESID 441 (S): HA 4.811 4.811 4.928 -0.117 RESID 441 (S): C 173.989 173.989 174.598 -0.609 RESID 441 (S): CA 56.309 56.309 55.596 0.713 RESID 441 (S): CB 66.096 66.096 65.165 0.931 RESID 441 (S): H 7.356 7.356 7.793 -0.437 RESID 442 (A): N 126.621 126.621 129.436 -2.815 RESID 442 (A): HA 3.750 3.750 4.322 -0.572 RESID 442 (A): C 178.819 178.819 178.960 -0.141 RESID 442 (A): CA 55.781 55.781 54.820 0.961 RESID 442 (A): CB 17.984 17.984 18.546 -0.562 RESID 442 (A): H 9.007 9.007 8.916 0.091 RESID 443 (S): N 112.044 112.044 113.464 -1.420 RESID 443 (S): HA 4.024 4.024 4.319 -0.295 RESID 443 (S): C 177.346 177.346 176.246 1.100 RESID 443 (S): CA 61.536 61.536 60.161 1.375 RESID 443 (S): CB 61.888 61.888 63.100 -1.212 RESID 443 (S): H 8.535 8.535 7.915 0.620 RESID 444 (F): N 121.807 121.807 122.585 -0.778 RESID 444 (F): HA 4.197 4.197 4.514 -0.317 RESID 444 (F): C 177.999 177.999 176.254 1.745 RESID 444 (F): CA 61.065 61.065 58.288 2.777 RESID 444 (F): CB 39.127 39.127 39.156 -0.029 RESID 444 (F): H 7.765 7.765 7.721 0.044 RESID 445 (A): N 121.823 121.823 123.638 -1.815 RESID 445 (A): HA 3.808 3.808 3.971 -0.163 RESID 445 (A): C 178.449 178.449 179.434 -0.985 RESID 445 (A): CA 55.452 55.452 55.389 0.063 RESID 445 (A): CB 18.226 18.226 18.369 -0.143 RESID 445 (A): H 7.819 7.819 7.587 0.232 RESID 446 (L): N 116.706 116.706 116.156 0.550 RESID 446 (L): HA 3.948 3.948 4.034 -0.086 RESID 446 (L): C 179.665 179.665 178.615 1.050 RESID 446 (L): CA 57.702 57.702 57.715 -0.013 RESID 446 (L): CB 40.517 40.517 41.204 -0.687 RESID 446 (L): H 8.349 8.349 7.615 0.734 RESID 447 (R): N 121.262 121.262 119.533 1.729 RESID 447 (R): HA 4.037 4.037 4.269 -0.232 RESID 447 (R): C 178.344 178.344 178.609 -0.265 RESID 447 (R): CA 59.089 59.089 58.534 0.555 RESID 447 (R): CB 30.070 30.070 29.448 0.622 RESID 447 (R): H 7.861 7.861 7.781 0.080 RESID 448 (F): N 121.152 121.152 120.883 0.269 RESID 448 (F): HA 3.832 3.832 4.404 -0.572 RESID 448 (F): C 179.049 179.049 177.462 1.587 RESID 448 (F): CA 62.009 62.009 62.136 -0.127 RESID 448 (F): CB 38.523 38.523 39.186 -0.663 RESID 448 (F): H 8.288 8.288 8.361 -0.073 RESID 449 (L): N 119.715 119.715 115.925 3.790 RESID 449 (L): HA 3.995 3.995 4.527 -0.532 RESID 449 (L): C 178.491 178.491 178.665 -0.174 RESID 449 (L): CA 57.757 57.757 57.027 0.730 RESID 449 (L): CB 41.865 41.865 40.526 1.339 RESID 449 (L): H 8.304 8.304 7.925 0.379 RESID 450 (E): N 122.098 122.098 121.085 1.013 RESID 450 (E): HA 3.943 3.943 3.913 0.030 RESID 450 (E): C 179.460 179.460 178.884 0.576 RESID 450 (E): CA 59.762 59.762 60.126 -0.363 RESID 450 (E): CB 29.477 29.477 29.177 0.300 RESID 450 (E): H 8.488 8.488 8.307 0.181 RESID 451 (N): N 118.672 118.672 117.406 1.266 RESID 451 (N): HA 4.322 4.322 4.543 -0.221 RESID 451 (N): C 177.302 177.302 176.871 0.431 RESID 451 (N): CA 56.468 56.468 56.167 0.301 RESID 451 (N): CB 38.152 38.152 38.524 -0.372 RESID 451 (N): H 7.901 7.901 7.734 0.167 RESID 452 (F): N 123.458 123.458 121.200 2.258 RESID 452 (F): HA 4.230 4.230 4.290 -0.060 RESID 452 (F): C 177.395 177.395 177.350 0.045 RESID 452 (F): CA 60.047 60.047 61.328 -1.281 RESID 452 (F): CB 39.763 39.763 39.200 0.563 RESID 452 (F): H 8.269 8.269 7.600 0.669 RESID 453 (C): N 115.813 115.813 117.248 -1.435 RESID 453 (C): HA 3.728 3.728 3.965 -0.237 RESID 453 (C): C 176.686 176.686 177.089 -0.403 RESID 453 (C): CA 63.924 63.924 62.376 1.548 RESID 453 (C): CB 26.763 26.763 25.814 0.949 RESID 453 (C): H 8.772 8.772 8.797 -0.025 RESID 454 (H): N 118.967 118.967 119.909 -0.942 RESID 454 (H): HA 4.371 4.371 4.339 0.032 RESID 454 (H): C 179.794 179.794 177.437 2.357 RESID 454 (H): CA 59.346 59.346 59.539 -0.193 RESID 454 (H): CB 28.410 28.410 29.790 -1.380 RESID 454 (H): H 8.104 8.104 7.817 0.287 RESID 455 (S): N 119.235 119.235 115.288 3.947 RESID 455 (S): C 173.964 173.964 175.758 -1.794 RESID 455 (S): CB 62.099 62.099 63.083 -0.984 RESID 455 (S): H 8.061 8.061 7.977 0.084 RESID 456 (L): N 117.677 117.677 117.337 0.340 RESID 456 (L): HA 3.668 3.668 3.816 -0.148 RESID 456 (L): C 175.180 175.180 176.120 -0.940 RESID 456 (L): CA 54.884 54.884 55.191 -0.307 RESID 456 (L): CB 42.982 42.982 41.755 1.227 RESID 456 (L): H 7.059 7.059 7.149 -0.090 RESID 457 (Q): N 113.249 113.249 111.039 2.210 RESID 457 (Q): HA 3.794 3.794 3.832 -0.038 RESID 457 (Q): C 174.008 174.008 174.796 -0.788 RESID 457 (Q): CA 56.859 56.859 56.635 0.224 RESID 457 (Q): CB 26.526 26.526 26.556 -0.030 RESID 457 (Q): H 7.571 7.571 7.319 0.252 RESID 458 (C): N 114.503 114.503 118.156 -3.653 RESID 458 (C): HA 4.775 4.775 4.519 0.256 RESID 458 (C): C 174.218 174.218 173.421 0.797 RESID 458 (C): CA 54.632 54.632 57.630 -2.998 RESID 458 (C): CB 28.596 28.596 29.479 -0.882 RESID 458 (C): H 8.131 8.131 7.721 0.410 RESID 459 (D): N 118.622 118.622 122.635 -4.013 RESID 459 (D): HA 4.212 4.212 4.728 -0.516 RESID 459 (D): C 175.727 175.727 175.259 0.468 RESID 459 (D): CA 56.014 56.014 53.364 2.650 RESID 459 (D): CB 41.918 41.918 44.614 -2.696 RESID 459 (D): H 8.280 8.280 8.089 0.191 RESID 460 (N): N 116.738 116.738 117.106 -0.368 RESID 460 (N): HA 4.657 4.657 4.321 0.336 RESID 460 (N): C 173.921 173.921 174.984 -1.063 RESID 460 (N): CA 53.453 53.453 54.123 -0.670 RESID 460 (N): CB 38.186 38.186 37.754 0.432 RESID 460 (N): H 8.851 8.851 8.723 0.128 RESID 461 (L): N 118.177 118.177 118.603 -0.426 RESID 461 (L): HA 4.172 4.172 4.670 -0.498 RESID 461 (L): C 174.707 174.707 176.021 -1.314 RESID 461 (L): CA 57.495 57.495 56.250 1.245 RESID 461 (L): CB 44.484 44.484 42.452 2.033 RESID 461 (L): H 7.823 7.823 8.019 -0.196 RESID 462 (L): N 112.916 112.916 113.034 -0.118 RESID 462 (L): HA 5.754 5.754 5.249 0.505 RESID 462 (L): C 177.350 177.350 175.122 2.228 RESID 462 (L): CA 52.335 52.335 53.214 -0.879 RESID 462 (L): CB 44.914 44.914 44.987 -0.073 RESID 462 (L): H 7.537 7.537 7.429 0.108 RESID 463 (S): N 113.745 113.745 114.550 -0.805 RESID 463 (S): HA 4.683 4.683 4.777 -0.094 RESID 463 (S): C 173.358 173.358 175.308 -1.950 RESID 463 (S): CA 56.643 56.643 57.302 -0.659 RESID 463 (S): CB 65.490 65.490 65.319 0.171 RESID 463 (S): H 8.533 8.533 8.340 0.193 RESID 464 (S): N 120.184 120.184 118.393 1.791 RESID 464 (S): HA 4.915 4.915 4.460 0.455 RESID 464 (S): C 173.149 173.149 173.813 -0.664 RESID 464 (S): CA 59.481 59.481 60.041 -0.560 RESID 464 (S): CB 63.716 63.716 63.352 0.364 RESID 464 (S): H 8.763 8.763 8.796 -0.033 RESID 465 (Q): N 121.923 121.923 120.205 1.718 RESID 465 (Q): HA 4.516 4.516 4.860 -0.344 RESID 465 (Q): CA 52.438 52.438 52.619 -0.181 RESID 465 (Q): CB 29.992 29.992 29.600 0.392 RESID 465 (Q): H 8.197 8.197 8.118 0.079 RESID 466 (P): HA 3.153 3.153 4.546 -1.393 RESID 466 (P): C 176.898 176.898 177.204 -0.306 RESID 466 (P): CA 62.110 62.110 62.303 -0.193 RESID 466 (P): CB 31.890 31.890 32.552 -0.662 RESID 467 (F): N 120.533 120.533 118.887 1.646 RESID 467 (F): HA 4.175 4.175 4.272 -0.097 RESID 467 (F): C 175.453 175.453 176.457 -1.004 RESID 467 (F): CA 58.881 58.881 59.785 -0.904 RESID 467 (F): CB 39.737 39.737 38.618 1.119 RESID 467 (F): H 8.466 8.466 8.463 0.003 N HA C CA CB H RESID 353 (M): -0.912 -0.846 ----- 0.766 -0.828 0.874 RESID 354 (M): ----- -0.120 1.203 1.305 0.685 ----- RESID 355 (S): 2.555 -0.346 -0.077 0.258 0.248 -0.309 RESID 356 (T): 3.180 -0.526 -0.506 0.179 0.489 -0.217 RESID 357 (V): -0.850 -0.188 -1.961 0.264 0.541 0.144 RESID 358 (C): 3.474 0.326 -1.702 -0.119 0.832 -0.987 RESID 359 (V): -2.582 -0.171 -0.775 -0.036 1.403 -0.271 RESID 360 (Y): 3.299 -0.158 -0.675 1.765 0.104 1.010 RESID 361 (V): -5.774 0.493 -0.773 -1.935 2.796 -0.034 RESID 362 (N): -0.967 -0.890 -0.840 0.018 -1.518 0.820 RESID 363 (K): -1.049 -0.277 -1.027 -1.138 -0.314 0.507 RESID 364 (H): -2.403 0.163 -1.232 -2.606 -0.170 -0.353 RESID 365 (G): 0.409 ----- 8.837 0.336 ----- -0.545 RESID 366 (N): -1.963 0.189 -0.132 -0.789 -1.011 -0.209 RESID 367 (F): 1.733 0.104 -0.011 -2.475 -1.148 -0.141 RESID 368 (G): -0.559 ----- ----- -0.083 ----- 0.014 RESID 369 (P): ----- -0.359 0.781 0.048 0.658 ----- RESID 370 (H): -1.553 0.359 1.703 -0.238 3.224 0.640 RESID 371 (L): -1.293 0.546 -2.090 -0.045 1.849 -0.995 RESID 372 (D): -3.869 0.019 ----- -1.995 -1.095 0.533 RESID 373 (P): ----- -0.429 0.089 0.134 0.747 ----- RESID 374 (K): -4.767 -0.242 0.199 -0.066 0.022 0.031 RESID 375 (R): -3.256 -0.007 0.697 -0.996 0.667 -1.209 RESID 376 (I): 4.953 -0.358 1.550 -0.933 -2.172 0.105 RESID 377 (Q): -2.052 -0.646 -2.026 1.124 -0.872 -0.185 RESID 378 (Q): -4.457 -0.030 -0.669 -1.305 0.435 -0.679 RESID 379 (L): 2.179 -0.457 ----- 1.514 0.300 -0.179 RESID 380 (P): ----- -0.089 -2.420 -0.617 -0.393 ----- RESID 381 (D): -2.631 -0.228 0.527 1.166 0.514 -0.736 RESID 382 (H): -2.217 0.234 -1.615 0.147 -0.995 -0.357 RESID 383 (F): -2.753 -0.116 0.304 -0.024 1.742 0.987 RESID 384 (G): -0.445 ----- ----- -0.771 ----- 0.656 RESID 385 (P): ----- -0.292 0.026 -1.357 2.434 ----- RESID 386 (G): 0.029 ----- ----- 0.710 ----- -0.314 RESID 387 (P): ----- -0.282 1.473 0.977 0.383 ----- RESID 388 (V): -4.212 -0.194 -1.432 -0.372 -0.512 -0.168 RESID 389 (N): -0.782 -0.316 -1.569 1.560 -0.033 -0.176 RESID 390 (V): -1.245 -0.444 -0.859 -0.038 0.879 -0.854 RESID 391 (V): -0.636 -0.377 -0.775 0.507 0.651 -0.253 RESID 392 (L): -0.145 -0.426 -0.725 0.290 0.936 0.650 RESID 393 (R): -3.146 -0.471 -0.972 1.004 -0.844 -0.162 RESID 394 (R): -3.821 -0.014 1.556 2.209 1.762 0.212 RESID 395 (I): -0.320 -1.075 -0.868 1.173 1.525 0.891 RESID 396 (V): 1.942 -0.478 -0.327 0.392 0.027 0.550 RESID 397 (Q): -0.118 -0.298 -0.969 -0.366 1.427 0.416 RESID 398 (A): -2.774 0.088 0.710 0.572 -0.369 0.190 RESID 399 (C): 0.266 -0.403 0.440 2.375 -0.009 0.163 RESID 400 (V): -0.095 -0.444 1.275 1.463 -0.136 0.225 RESID 401 (D): 0.565 -0.019 0.318 -0.488 -0.950 0.675 RESID 402 (C): -0.876 -0.335 -0.894 1.817 1.155 -0.078 RESID 403 (A): 0.690 -0.019 1.769 2.346 0.782 0.154 RESID 404 (L): -1.357 -0.235 ----- 2.817 -0.184 0.161 RESID 405 (E): ----- 0.556 -1.611 -2.149 1.170 ----- RESID 406 (T): 7.496 -0.558 -1.202 1.165 0.409 -0.339 RESID 407 (K): -1.515 -1.680 0.030 0.546 0.619 0.166 RESID 408 (T): 0.634 -0.898 -1.510 0.385 -1.323 -0.563 RESID 409 (V): -3.218 -0.698 -0.867 1.027 0.337 -1.023 RESID 410 (F): -2.991 -0.655 0.530 1.135 1.028 -0.448 RESID 411 (G): -4.183 ----- -0.756 -0.107 ----- -0.498 RESID 412 (Y): -1.599 -0.018 0.927 -0.197 -1.438 -0.381 RESID 413 (L): 5.325 -0.465 0.708 0.928 -2.937 0.071 RESID 414 (K): 5.546 -0.054 ----- 0.693 0.219 0.442 RESID 415 (P): ----- -0.336 0.101 0.948 0.575 ----- RESID 416 (D): -1.348 -0.158 0.174 0.279 0.156 0.180 RESID 417 (N): 3.478 -0.198 0.495 0.419 0.163 0.500 RESID 418 (R): -1.275 -0.214 -0.295 2.347 1.815 -0.140 RESID 419 (G): 1.049 ----- 0.316 0.366 ----- 0.114 RESID 420 (G): 0.451 ----- -1.243 -1.030 ----- 0.231 RESID 421 (E): -3.121 -0.538 0.085 0.909 -0.143 0.605 RESID 422 (V): -0.801 -0.566 0.098 1.306 -0.977 -0.142 RESID 423 (I): -0.441 -0.138 -0.031 -1.385 -1.705 0.418 RESID 424 (T): -0.950 0.547 0.379 -0.517 1.877 0.385 RESID 425 (A): -5.182 -0.417 -0.430 -0.106 1.451 0.243 RESID 426 (S): -1.736 0.334 -0.049 -1.767 0.507 0.464 RESID 427 (F): -8.164 0.055 1.056 -0.988 -2.125 -0.794 RESID 428 (D): -8.114 0.243 -0.523 1.269 -0.438 0.788 RESID 429 (G): 0.843 ----- -0.685 0.897 ----- 0.439 RESID 430 (E): -2.233 -0.214 -1.188 -0.215 2.948 -0.392 RESID 431 (T): -0.606 -0.438 -0.857 0.906 0.441 -0.246 RESID 432 (H): -1.699 -0.415 -0.464 -0.331 1.365 -0.193 RESID 433 (S): -4.051 -0.105 -0.512 0.527 1.040 -0.006 RESID 434 (I): 2.750 -0.229 -1.129 0.695 2.271 0.214 RESID 435 (Q): 0.525 -0.762 0.525 -0.094 -1.002 -0.295 RESID 436 (L): -0.116 -0.770 ----- 1.237 -3.038 0.322 RESID 437 (P): ----- -0.273 ----- 0.451 -0.640 ----- RESID 438 (P): ----- -0.246 0.079 0.491 -1.333 ----- RESID 439 (V): 1.162 -0.393 ----- 1.303 -0.388 0.278 RESID 440 (N): ----- 0.021 0.452 -0.051 1.187 ----- RESID 441 (S): -2.473 -0.117 -0.609 0.713 0.931 -0.437 RESID 442 (A): -2.815 -0.572 -0.141 0.961 -0.562 0.091 RESID 443 (S): -1.420 -0.295 1.100 1.375 -1.212 0.620 RESID 444 (F): -0.778 -0.317 1.745 2.777 -0.029 0.044 RESID 445 (A): -1.815 -0.163 -0.985 0.063 -0.143 0.232 RESID 446 (L): 0.550 -0.086 1.050 -0.013 -0.687 0.734 RESID 447 (R): 1.729 -0.232 -0.265 0.555 0.622 0.080 RESID 448 (F): 0.269 -0.572 1.587 -0.127 -0.663 -0.073 RESID 449 (L): 3.790 -0.532 -0.174 0.730 1.339 0.379 RESID 450 (E): 1.013 0.030 0.576 -0.363 0.300 0.181 RESID 451 (N): 1.266 -0.221 0.431 0.301 -0.372 0.167 RESID 452 (F): 2.258 -0.060 0.045 -1.281 0.563 0.669 RESID 453 (C): -1.435 -0.237 -0.403 1.548 0.949 -0.025 RESID 454 (H): -0.942 0.032 2.357 -0.193 -1.380 0.287 RESID 455 (S): 3.947 ----- -1.794 ----- -0.984 0.084 RESID 456 (L): 0.340 -0.148 -0.940 -0.307 1.227 -0.090 RESID 457 (Q): 2.210 -0.038 -0.788 0.224 -0.030 0.252 RESID 458 (C): -3.653 0.256 0.797 -2.998 -0.882 0.410 RESID 459 (D): -4.013 -0.516 0.468 2.650 -2.696 0.191 RESID 460 (N): -0.368 0.336 -1.063 -0.670 0.432 0.128 RESID 461 (L): -0.426 -0.498 -1.314 1.245 2.033 -0.196 RESID 462 (L): -0.118 0.505 2.228 -0.879 -0.073 0.108 RESID 463 (S): -0.805 -0.094 -1.950 -0.659 0.171 0.193 RESID 464 (S): 1.791 0.455 -0.664 -0.560 0.364 -0.033 RESID 465 (Q): 1.718 -0.344 ----- -0.181 0.392 0.079 RESID 466 (P): ----- -1.393 -0.306 -0.193 -0.662 ----- RESID 467 (F): 1.646 -0.097 -1.004 -0.904 1.119 0.003 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 103 Average Difference: 0.614 +/- 2.682 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 123 Average Difference: 0.222 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.345 ppm Count: 104 Average Difference: 0.118 +/- 1.346 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 115 Average Difference: -0.226 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 108 Average Difference: -0.173 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 103 Average Difference: -0.055 +/- 0.456 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.694 -0.171 RESID 352 (H): C 175.278 175.278 176.073 -0.795 RESID 352 (H): CA 56.560 56.560 56.415 0.145 RESID 352 (H): CB 30.832 30.832 28.397 2.435 RESID 353 (M): N 121.809 121.809 121.351 0.458 RESID 353 (M): HA 3.712 3.712 4.363 -0.651 RESID 353 (M): CA 55.533 55.533 56.932 -1.399 RESID 353 (M): CB 32.769 32.769 33.225 -0.456 RESID 353 (M): H 8.237 8.237 8.275 -0.038 RESID 354 (M): HA 4.566 4.566 4.848 -0.282 RESID 354 (M): C 176.111 176.111 174.389 1.722 RESID 354 (M): CA 55.274 55.274 52.839 2.435 RESID 354 (M): CB 32.729 32.729 35.949 -3.220 RESID 355 (S): N 118.671 118.671 114.436 4.235 RESID 355 (S): HA 4.464 4.464 4.566 -0.102 RESID 355 (S): C 173.575 173.575 173.843 -0.268 RESID 355 (S): CA 58.925 58.925 58.348 0.577 RESID 355 (S): CB 64.029 64.029 63.900 0.129 RESID 355 (S): H 8.302 8.302 8.505 -0.203 RESID 356 (T): N 115.456 115.456 113.825 1.631 RESID 356 (T): HA 4.834 4.834 5.136 -0.302 RESID 356 (T): C 173.087 173.087 173.368 -0.281 RESID 356 (T): CA 60.303 60.303 61.055 -0.752 RESID 356 (T): CB 72.009 72.009 71.512 0.497 RESID 356 (T): H 8.011 8.011 8.194 -0.183 RESID 357 (V): N 117.923 117.923 119.765 -1.842 RESID 357 (V): HA 4.481 4.481 4.691 -0.210 RESID 357 (V): C 171.401 171.401 174.144 -2.743 RESID 357 (V): CA 60.284 60.284 60.064 0.220 RESID 357 (V): CB 35.849 35.849 35.751 0.098 RESID 357 (V): H 8.562 8.562 8.662 -0.100 RESID 358 (C): N 125.284 125.284 120.339 4.945 RESID 358 (C): HA 4.976 4.976 4.765 0.211 RESID 358 (C): C 172.572 172.572 173.987 -1.415 RESID 358 (C): CA 57.114 57.114 56.590 0.524 RESID 358 (C): CB 29.140 29.140 28.047 1.093 RESID 358 (C): H 7.865 7.865 8.849 -0.984 RESID 359 (V): N 125.792 125.792 125.109 0.683 RESID 359 (V): HA 4.355 4.355 4.528 -0.173 RESID 359 (V): C 173.812 173.812 174.855 -1.043 RESID 359 (V): CA 60.846 60.846 61.000 -0.154 RESID 359 (V): CB 35.405 35.405 33.638 1.767 RESID 359 (V): H 8.481 8.481 8.738 -0.257 RESID 360 (Y): N 127.355 127.355 123.387 3.968 RESID 360 (Y): HA 4.629 4.629 4.841 -0.212 RESID 360 (Y): C 174.724 174.724 175.450 -0.726 RESID 360 (Y): CA 58.565 58.565 56.660 1.905 RESID 360 (Y): CB 40.074 40.074 40.023 0.051 RESID 360 (Y): H 9.475 9.475 8.664 0.811 RESID 361 (V): N 120.276 120.276 126.855 -6.579 RESID 361 (V): HA 4.631 4.631 4.172 0.459 RESID 361 (V): C 175.388 175.388 175.733 -0.345 RESID 361 (V): CA 60.913 60.913 62.727 -1.814 RESID 361 (V): CB 34.079 34.079 31.607 2.472 RESID 361 (V): H 7.988 7.988 8.131 -0.143 RESID 362 (N): N 126.964 126.964 127.728 -0.764 RESID 362 (N): HA 4.017 4.017 4.853 -0.836 RESID 362 (N): C 175.159 175.159 176.015 -0.856 RESID 362 (N): CA 51.243 51.243 51.530 -0.287 RESID 362 (N): CB 36.264 36.264 37.871 -1.607 RESID 362 (N): H 9.161 9.161 8.341 0.820 RESID 363 (K): N 123.352 123.352 125.777 -2.425 RESID 363 (K): HA 3.870 3.870 4.191 -0.321 RESID 363 (K): C 176.047 176.047 176.952 -0.905 RESID 363 (K): CA 57.107 57.107 57.994 -0.887 RESID 363 (K): CB 31.373 31.373 31.749 -0.376 RESID 363 (K): H 8.314 8.314 8.068 0.246 RESID 364 (H): N 116.075 116.075 118.628 -2.553 RESID 364 (H): HA 4.689 4.689 4.465 0.224 RESID 364 (H): C 174.715 174.715 175.666 -0.951 RESID 364 (H): CA 55.012 55.012 56.948 -1.936 RESID 364 (H): CB 29.891 29.891 30.150 -0.259 RESID 364 (H): H 7.570 7.570 7.950 -0.380 RESID 365 (G): N 108.156 108.156 107.947 0.209 RESID 365 (G): C 182.453 182.453 173.353 9.100 RESID 365 (G): CA 44.529 44.529 44.178 0.351 RESID 365 (G): H 6.994 6.994 7.463 -0.469 RESID 366 (N): N 116.480 116.480 117.116 -0.636 RESID 366 (N): HA 4.346 4.346 4.109 0.237 RESID 366 (N): C 175.230 175.230 176.248 -1.018 RESID 366 (N): CA 52.012 52.012 52.565 -0.553 RESID 366 (N): CB 38.691 38.691 39.242 -0.551 RESID 366 (N): H 7.784 7.784 7.627 0.157 RESID 367 (F): N 122.388 122.388 122.520 -0.132 RESID 367 (F): HA 4.516 4.516 4.352 0.164 RESID 367 (F): C 175.900 175.900 175.814 0.086 RESID 367 (F): CA 56.533 56.533 59.967 -3.434 RESID 367 (F): CB 38.597 38.597 39.350 -0.753 RESID 367 (F): H 8.008 8.008 7.707 0.301 RESID 368 (G): N 104.827 104.827 103.387 1.440 RESID 368 (G): CA 45.856 45.856 45.690 0.166 RESID 368 (G): H 7.876 7.876 7.697 0.179 RESID 369 (P): HA 4.287 4.287 4.760 -0.473 RESID 369 (P): C 177.708 177.708 176.519 1.189 RESID 369 (P): CA 63.706 63.706 62.994 0.712 RESID 369 (P): CB 32.371 32.371 31.290 1.081 RESID 370 (H): N 115.028 115.028 117.521 -2.493 RESID 370 (H): HA 4.824 4.824 4.558 0.266 RESID 370 (H): C 176.449 176.449 174.715 1.734 RESID 370 (H): CA 56.534 56.534 56.610 -0.076 RESID 370 (H): CB 32.481 32.481 29.820 2.661 RESID 370 (H): H 9.004 9.004 7.453 1.551 RESID 371 (L): N 118.831 118.831 118.247 0.584 RESID 371 (L): HA 4.600 4.600 4.677 -0.077 RESID 371 (L): C 174.200 174.200 175.300 -1.100 RESID 371 (L): CA 53.438 53.438 53.101 0.337 RESID 371 (L): CB 44.013 44.013 44.210 -0.197 RESID 371 (L): H 6.418 6.418 7.560 -1.142 RESID 372 (D): N 121.305 121.305 122.093 -0.788 RESID 372 (D): HA 4.542 4.542 4.743 -0.201 RESID 372 (D): CA 50.994 50.994 51.860 -0.866 RESID 372 (D): CB 42.051 42.051 42.920 -0.869 RESID 372 (D): H 8.647 8.647 8.304 0.343 RESID 373 (P): HA 3.676 3.676 3.822 -0.146 RESID 373 (P): C 178.307 178.307 178.200 0.107 RESID 373 (P): CA 65.051 65.051 64.651 0.400 RESID 373 (P): CB 32.584 32.584 31.347 1.237 RESID 374 (K): N 114.433 114.433 118.680 -4.247 RESID 374 (K): HA 3.876 3.876 4.133 -0.257 RESID 374 (K): C 179.536 179.536 179.678 -0.142 RESID 374 (K): CA 58.895 58.895 58.720 0.175 RESID 374 (K): CB 31.988 31.988 32.072 -0.084 RESID 374 (K): H 7.822 7.822 7.678 0.144 RESID 375 (R): N 116.776 116.776 120.844 -4.068 RESID 375 (R): HA 4.071 4.071 4.099 -0.028 RESID 375 (R): C 179.533 179.533 178.602 0.931 RESID 375 (R): CA 58.171 58.171 59.019 -0.848 RESID 375 (R): CB 30.703 30.703 30.123 0.580 RESID 375 (R): H 6.934 6.934 7.984 -1.050 RESID 376 (I): N 122.312 122.312 118.112 4.200 RESID 376 (I): HA 3.608 3.608 3.979 -0.371 RESID 376 (I): C 178.165 178.165 176.613 1.552 RESID 376 (I): CA 62.301 62.301 63.500 -1.199 RESID 376 (I): CB 35.290 35.290 37.513 -2.223 RESID 376 (I): H 7.859 7.859 8.074 -0.215 RESID 377 (Q): N 113.627 113.627 115.524 -1.897 RESID 377 (Q): HA 3.675 3.675 4.332 -0.657 RESID 377 (Q): C 176.527 176.527 178.270 -1.743 RESID 377 (Q): CA 58.008 58.008 56.955 1.053 RESID 377 (Q): CB 28.114 28.114 28.979 -0.865 RESID 377 (Q): H 7.436 7.436 7.627 -0.191 RESID 378 (Q): N 113.878 113.878 117.625 -3.747 RESID 378 (Q): HA 4.151 4.151 4.260 -0.109 RESID 378 (Q): C 176.485 176.485 177.147 -0.662 RESID 378 (Q): CA 55.275 55.275 56.143 -0.868 RESID 378 (Q): CB 29.305 29.305 29.079 0.226 RESID 378 (Q): H 6.911 6.911 7.545 -0.634 RESID 379 (L): N 120.809 120.809 119.262 1.547 RESID 379 (L): HA 4.209 4.209 4.719 -0.510 RESID 379 (L): CA 54.029 54.029 52.384 1.645 RESID 379 (L): CB 40.701 40.701 40.353 0.347 RESID 379 (L): H 7.368 7.368 7.761 -0.393 RESID 380 (P): HA 4.202 4.202 4.311 -0.109 RESID 380 (P): C 173.563 173.563 176.040 -2.477 RESID 380 (P): CA 62.226 62.226 62.595 -0.369 RESID 380 (P): CB 31.809 31.809 32.564 -0.755 RESID 381 (D): N 114.823 114.823 116.998 -2.175 RESID 381 (D): HA 4.226 4.226 4.425 -0.199 RESID 381 (D): C 176.275 176.275 175.827 0.448 RESID 381 (D): CA 56.506 56.506 55.920 0.586 RESID 381 (D): CB 41.676 41.676 41.428 0.248 RESID 381 (D): H 7.938 7.938 8.567 -0.629 RESID 382 (H): N 109.071 109.071 110.153 -1.082 RESID 382 (H): HA 5.004 5.004 4.605 0.399 RESID 382 (H): C 171.825 171.825 173.266 -1.441 RESID 382 (H): CA 54.485 54.485 54.970 -0.485 RESID 382 (H): CB 31.499 31.499 31.972 -0.473 RESID 382 (H): H 6.907 6.907 7.236 -0.329 RESID 383 (F): N 118.808 118.808 121.375 -2.567 RESID 383 (F): HA 4.416 4.416 4.603 -0.187 RESID 383 (F): C 174.826 174.826 174.519 0.307 RESID 383 (F): CA 56.869 56.869 56.866 0.003 RESID 383 (F): CB 42.487 42.487 40.647 1.841 RESID 383 (F): H 9.270 9.270 8.203 1.067 RESID 384 (G): N 109.983 109.983 110.592 -0.609 RESID 384 (G): CA 43.554 43.554 44.365 -0.811 RESID 384 (G): H 8.620 8.620 8.068 0.552 RESID 385 (P): HA 4.793 4.793 4.930 -0.137 RESID 385 (P): C 176.664 176.664 176.663 0.001 RESID 385 (P): CA 60.975 60.975 62.013 -1.038 RESID 385 (P): CB 34.365 34.365 31.826 2.539 RESID 386 (G): N 111.540 111.540 111.475 0.065 RESID 386 (G): CA 45.305 45.305 44.537 0.768 RESID 386 (G): H 8.149 8.149 8.234 -0.085 RESID 387 (P): HA 4.560 4.560 4.704 -0.144 RESID 387 (P): C 178.960 178.960 177.754 1.206 RESID 387 (P): CA 62.677 62.677 62.223 0.454 RESID 387 (P): CB 32.718 32.718 32.558 0.160 RESID 388 (V): N 120.620 120.620 124.395 -3.775 RESID 388 (V): HA 3.408 3.408 3.641 -0.233 RESID 388 (V): C 174.968 174.968 176.685 -1.717 RESID 388 (V): CA 66.130 66.130 66.383 -0.253 RESID 388 (V): CB 31.487 31.487 31.988 -0.502 RESID 388 (V): H 8.199 8.199 8.343 -0.144 RESID 389 (N): N 115.337 115.337 115.215 0.122 RESID 389 (N): HA 3.999 3.999 4.417 -0.418 RESID 389 (N): C 175.824 175.824 177.325 -1.501 RESID 389 (N): CA 57.233 57.233 55.637 1.596 RESID 389 (N): CB 37.039 37.039 37.201 -0.162 RESID 389 (N): H 8.482 8.482 8.609 -0.127 RESID 390 (V): N 120.067 120.067 121.055 -0.988 RESID 390 (V): HA 3.369 3.369 3.702 -0.333 RESID 390 (V): C 177.214 177.214 177.771 -0.557 RESID 390 (V): CA 65.722 65.722 66.127 -0.405 RESID 390 (V): CB 32.628 32.628 31.685 0.943 RESID 390 (V): H 6.572 6.572 7.466 -0.894 RESID 391 (V): N 119.134 119.134 119.907 -0.773 RESID 391 (V): HA 3.194 3.194 3.604 -0.410 RESID 391 (V): C 177.129 177.129 177.835 -0.706 RESID 391 (V): CA 67.411 67.411 66.985 0.426 RESID 391 (V): CB 31.914 31.914 31.349 0.565 RESID 391 (V): H 7.999 7.999 8.155 -0.156 RESID 392 (L): N 117.128 117.128 117.281 -0.153 RESID 392 (L): HA 3.678 3.678 4.138 -0.460 RESID 392 (L): C 177.318 177.318 178.088 -0.770 RESID 392 (L): CA 58.536 58.536 58.258 0.278 RESID 392 (L): CB 41.671 41.671 40.732 0.939 RESID 392 (L): H 8.138 8.138 7.527 0.611 RESID 393 (R): N 116.738 116.738 119.580 -2.842 RESID 393 (R): HA 3.407 3.407 3.928 -0.521 RESID 393 (R): C 177.184 177.184 178.332 -1.148 RESID 393 (R): CA 59.816 59.816 58.891 0.925 RESID 393 (R): CB 28.695 28.695 29.436 -0.742 RESID 393 (R): H 7.198 7.198 7.531 -0.333 RESID 394 (R): N 115.560 115.560 118.502 -2.942 RESID 394 (R): HA 3.728 3.728 3.912 -0.184 RESID 394 (R): C 179.665 179.665 177.989 1.676 RESID 394 (R): CA 59.877 59.877 57.045 2.832 RESID 394 (R): CB 30.526 30.526 28.908 1.618 RESID 394 (R): H 8.108 8.108 7.535 0.573 RESID 395 (I): N 119.091 119.091 120.460 -1.369 RESID 395 (I): HA 2.757 2.757 3.744 -0.987 RESID 395 (I): C 177.187 177.187 177.883 -0.696 RESID 395 (I): CA 64.340 64.340 63.510 0.830 RESID 395 (I): CB 38.192 38.192 36.896 1.296 RESID 395 (I): H 8.059 8.059 7.228 0.831 RESID 396 (V): N 121.155 121.155 119.017 2.138 RESID 396 (V): HA 3.194 3.194 3.609 -0.415 RESID 396 (V): C 177.735 177.735 178.299 -0.564 RESID 396 (V): CA 67.929 67.929 66.877 1.052 RESID 396 (V): CB 31.160 31.160 31.330 -0.170 RESID 396 (V): H 8.226 8.226 7.720 0.506 RESID 397 (Q): N 118.553 118.553 117.684 0.869 RESID 397 (Q): HA 3.723 3.723 4.171 -0.448 RESID 397 (Q): C 177.242 177.242 178.189 -0.947 RESID 397 (Q): CA 58.448 58.448 58.514 -0.066 RESID 397 (Q): CB 29.590 29.590 28.189 1.401 RESID 397 (Q): H 8.748 8.748 8.177 0.571 RESID 398 (A): N 119.896 119.896 123.548 -3.652 RESID 398 (A): HA 4.215 4.215 4.220 -0.005 RESID 398 (A): C 180.149 180.149 179.704 0.445 RESID 398 (A): CA 55.379 55.379 54.983 0.396 RESID 398 (A): CB 18.061 18.061 18.434 -0.373 RESID 398 (A): H 7.853 7.853 7.845 0.008 RESID 399 (C): N 116.259 116.259 117.165 -0.906 RESID 399 (C): HA 3.772 3.772 4.502 -0.730 RESID 399 (C): C 176.862 176.862 177.157 -0.295 RESID 399 (C): CA 65.964 65.964 62.718 3.246 RESID 399 (C): CB 27.177 27.177 27.386 -0.209 RESID 399 (C): H 8.032 8.032 8.050 -0.018 RESID 400 (V): N 118.686 118.686 120.363 -1.677 RESID 400 (V): HA 3.362 3.362 3.889 -0.527 RESID 400 (V): C 178.997 178.997 177.424 1.573 RESID 400 (V): CA 67.531 67.531 67.332 0.199 RESID 400 (V): CB 31.630 31.630 31.672 -0.042 RESID 400 (V): H 8.009 8.009 8.332 -0.323 RESID 401 (D): N 120.816 120.816 120.009 0.807 RESID 401 (D): HA 4.417 4.417 4.459 -0.042 RESID 401 (D): C 177.829 177.829 177.367 0.462 RESID 401 (D): CA 57.033 57.033 57.134 -0.101 RESID 401 (D): CB 40.100 40.100 41.394 -1.294 RESID 401 (D): H 8.879 8.879 8.019 0.860 RESID 402 (C): N 116.191 116.191 115.608 0.583 RESID 402 (C): HA 4.212 4.212 4.515 -0.303 RESID 402 (C): C 172.782 172.782 175.510 -2.728 RESID 402 (C): CA 60.279 60.279 58.407 1.872 RESID 402 (C): CB 28.407 28.407 28.518 -0.111 RESID 402 (C): H 7.713 7.713 7.681 0.032 RESID 403 (A): N 123.018 123.018 124.839 -1.821 RESID 403 (A): HA 4.282 4.282 4.437 -0.155 RESID 403 (A): C 178.085 178.085 177.129 0.956 RESID 403 (A): CA 53.100 53.100 52.316 0.784 RESID 403 (A): CB 20.886 20.886 18.937 1.949 RESID 403 (A): H 7.418 7.418 7.481 -0.063 RESID 404 (L): N 122.923 122.923 126.651 -3.728 RESID 404 (L): HA 4.082 4.082 4.257 -0.175 RESID 404 (L): CA 57.824 57.824 55.667 2.157 RESID 404 (L): CB 42.154 42.154 41.542 0.612 RESID 404 (L): H 8.120 8.120 7.980 0.140 RESID 405 (E): HA 4.563 4.563 4.025 0.538 RESID 405 (E): C 175.383 175.383 176.528 -1.145 RESID 405 (E): CA 54.539 54.539 56.612 -2.073 RESID 405 (E): CB 30.486 30.486 29.376 1.110 RESID 406 (T): N 123.081 123.081 117.490 5.591 RESID 406 (T): HA 3.413 3.413 3.926 -0.513 RESID 406 (T): C 174.765 174.765 176.129 -1.364 RESID 406 (T): CA 67.890 67.890 66.642 1.248 RESID 406 (T): CB 69.280 69.280 68.689 0.591 RESID 406 (T): H 8.453 8.453 8.689 -0.236 RESID 407 (K): N 117.773 117.773 119.852 -2.079 RESID 407 (K): HA 2.393 2.393 4.045 -1.652 RESID 407 (K): C 178.064 178.064 177.922 0.142 RESID 407 (K): CA 59.647 59.647 59.267 0.380 RESID 407 (K): CB 32.572 32.572 31.590 0.982 RESID 407 (K): H 8.608 8.608 8.654 -0.046 RESID 408 (T): N 115.442 115.442 114.333 1.109 RESID 408 (T): HA 3.428 3.428 4.253 -0.825 RESID 408 (T): C 175.430 175.430 176.375 -0.945 RESID 408 (T): CA 65.482 65.482 64.879 0.603 RESID 408 (T): CB 68.195 68.195 69.376 -1.181 RESID 408 (T): H 7.126 7.126 7.556 -0.430 RESID 409 (V): N 119.264 119.264 121.536 -2.272 RESID 409 (V): HA 3.366 3.366 4.026 -0.660 RESID 409 (V): C 177.013 177.013 178.194 -1.181 RESID 409 (V): CA 66.921 66.921 66.224 0.697 RESID 409 (V): CB 32.150 32.150 31.761 0.389 RESID 409 (V): H 6.636 6.636 7.612 -0.976 RESID 410 (F): N 118.326 118.326 120.617 -2.291 RESID 410 (F): HA 3.837 3.837 4.580 -0.743 RESID 410 (F): C 177.325 177.325 176.968 0.357 RESID 410 (F): CA 61.442 61.442 59.316 2.126 RESID 410 (F): CB 40.078 40.078 38.837 1.240 RESID 410 (F): H 8.350 8.350 8.814 -0.464 RESID 411 (G): N 102.220 102.220 106.749 -4.529 RESID 411 (G): C 174.461 174.461 175.067 -0.606 RESID 411 (G): CA 45.957 45.957 46.088 -0.131 RESID 411 (G): H 7.338 7.338 7.638 -0.300 RESID 412 (Y): N 117.518 117.518 119.079 -1.561 RESID 412 (Y): HA 4.362 4.362 4.440 -0.078 RESID 412 (Y): C 176.330 176.330 175.071 1.259 RESID 412 (Y): CA 59.354 59.354 59.027 0.327 RESID 412 (Y): CB 37.731 37.731 38.705 -0.974 RESID 412 (Y): H 7.304 7.304 7.494 -0.190 RESID 413 (L): N 121.224 121.224 116.318 4.906 RESID 413 (L): HA 4.244 4.244 4.697 -0.453 RESID 413 (L): C 175.509 175.509 174.601 0.908 RESID 413 (L): CA 53.918 53.918 53.765 0.153 RESID 413 (L): CB 41.568 41.568 44.417 -2.849 RESID 413 (L): H 7.332 7.332 7.142 0.190 RESID 414 (K): N 124.753 124.753 120.528 4.225 RESID 414 (K): HA 4.492 4.492 4.590 -0.098 RESID 414 (K): CA 53.283 53.283 52.773 0.510 RESID 414 (K): CB 32.657 32.657 32.723 -0.066 RESID 414 (K): H 8.571 8.571 8.148 0.423 RESID 415 (P): HA 4.293 4.293 4.653 -0.360 RESID 415 (P): C 175.988 175.988 175.723 0.265 RESID 415 (P): CA 63.828 63.828 62.762 1.066 RESID 415 (P): CB 32.447 32.447 32.206 0.240 RESID 416 (D): N 122.538 122.538 121.642 0.896 RESID 416 (D): HA 4.593 4.593 4.735 -0.142 RESID 416 (D): C 175.522 175.522 175.484 0.038 RESID 416 (D): CA 53.044 53.044 53.150 -0.106 RESID 416 (D): CB 43.178 43.178 44.205 -1.027 RESID 416 (D): H 8.134 8.134 7.914 0.220 RESID 417 (N): N 120.148 120.148 122.548 -2.400 RESID 417 (N): HA 4.706 4.706 4.799 -0.093 RESID 417 (N): C 175.776 175.776 175.664 0.112 RESID 417 (N): CA 53.105 53.105 53.476 -0.371 RESID 417 (N): CB 38.952 38.952 37.839 1.113 RESID 417 (N): H 8.985 8.985 8.716 0.269 RESID 418 (R): N 118.912 118.912 119.528 -0.616 RESID 418 (R): HA 4.297 4.297 4.342 -0.045 RESID 418 (R): C 176.089 176.089 177.194 -1.105 RESID 418 (R): CA 56.233 56.233 55.412 0.821 RESID 418 (R): CB 31.657 31.657 29.698 1.959 RESID 418 (R): H 7.893 7.893 7.791 0.102 RESID 419 (G): N 108.419 108.419 107.273 1.146 RESID 419 (G): C 174.846 174.846 175.030 -0.184 RESID 419 (G): CA 45.932 45.932 45.674 0.258 RESID 419 (G): H 8.309 8.309 7.583 0.726 RESID 420 (G): N 108.971 108.971 108.881 0.090 RESID 420 (G): C 172.732 172.732 173.885 -1.153 RESID 420 (G): CA 43.680 43.680 44.594 -0.914 RESID 420 (G): H 8.015 8.015 7.964 0.051 RESID 421 (E): N 116.748 116.748 118.903 -2.155 RESID 421 (E): HA 3.829 3.829 4.395 -0.566 RESID 421 (E): C 175.535 175.535 175.822 -0.287 RESID 421 (E): CA 55.873 55.873 55.867 0.007 RESID 421 (E): CB 31.224 31.224 30.576 0.648 RESID 421 (E): H 8.377 8.377 8.092 0.285 RESID 422 (V): N 119.246 119.246 119.595 -0.349 RESID 422 (V): HA 4.478 4.478 5.077 -0.599 RESID 422 (V): C 175.544 175.544 175.035 0.509 RESID 422 (V): CA 62.417 62.417 61.054 1.363 RESID 422 (V): CB 33.760 33.760 34.690 -0.930 RESID 422 (V): H 8.257 8.257 8.272 -0.015 RESID 423 (I): N 127.788 127.788 127.730 0.058 RESID 423 (I): HA 4.316 4.316 4.442 -0.126 RESID 423 (I): C 175.218 175.218 175.370 -0.152 RESID 423 (I): CA 57.203 57.203 58.660 -1.457 RESID 423 (I): CB 37.669 37.669 38.704 -1.035 RESID 423 (I): H 8.924 8.924 8.665 0.259 RESID 424 (T): N 117.789 117.789 118.975 -1.186 RESID 424 (T): HA 5.574 5.574 5.168 0.406 RESID 424 (T): C 173.765 173.765 173.232 0.533 RESID 424 (T): CA 59.692 59.692 59.832 -0.140 RESID 424 (T): CB 72.495 72.495 70.728 1.768 RESID 424 (T): H 8.920 8.920 8.521 0.399 RESID 425 (A): N 122.011 122.011 124.811 -2.800 RESID 425 (A): HA 4.399 4.399 4.639 -0.240 RESID 425 (A): C 175.323 175.323 174.997 0.326 RESID 425 (A): CA 51.602 51.602 51.181 0.421 RESID 425 (A): CB 23.187 23.187 21.514 1.673 RESID 425 (A): H 8.481 8.481 8.129 0.352 RESID 426 (S): N 117.354 117.354 115.631 1.723 RESID 426 (S): HA 5.205 5.205 5.339 -0.134 RESID 426 (S): C 173.809 173.809 173.498 0.311 RESID 426 (S): CA 56.733 56.733 58.092 -1.359 RESID 426 (S): CB 63.905 63.905 63.733 0.172 RESID 426 (S): H 8.928 8.928 8.559 0.369 RESID 427 (F): N 118.541 118.541 127.296 -8.755 RESID 427 (F): HA 4.682 4.682 4.651 0.031 RESID 427 (F): C 175.190 175.190 174.540 0.650 RESID 427 (F): CA 57.193 57.193 57.815 -0.622 RESID 427 (F): CB 39.421 39.421 42.440 -3.019 RESID 427 (F): H 8.070 8.070 8.869 -0.799 RESID 428 (D): N 119.471 119.471 126.814 -7.343 RESID 428 (D): HA 4.300 4.300 4.015 0.285 RESID 428 (D): C 175.894 175.894 176.410 -0.516 RESID 428 (D): CA 55.753 55.753 54.455 1.298 RESID 428 (D): CB 39.298 39.298 39.907 -0.609 RESID 428 (D): H 9.523 9.523 8.672 0.851 RESID 429 (G): N 104.321 104.321 103.369 0.952 RESID 429 (G): C 173.634 173.634 174.399 -0.765 RESID 429 (G): CA 45.734 45.734 44.879 0.855 RESID 429 (G): H 8.528 8.528 8.093 0.435 RESID 430 (E): N 118.392 118.392 120.463 -2.071 RESID 430 (E): HA 4.457 4.457 4.565 -0.108 RESID 430 (E): C 174.108 174.108 175.407 -1.299 RESID 430 (E): CA 54.264 54.264 54.585 -0.321 RESID 430 (E): CB 34.191 34.191 30.991 3.200 RESID 430 (E): H 7.376 7.376 7.717 -0.341 RESID 431 (T): N 116.177 116.177 116.124 0.053 RESID 431 (T): HA 4.285 4.285 4.906 -0.621 RESID 431 (T): C 173.086 173.086 173.996 -0.910 RESID 431 (T): CA 62.344 62.344 60.996 1.348 RESID 431 (T): CB 69.472 69.472 68.972 0.500 RESID 431 (T): H 8.245 8.245 8.443 -0.198 RESID 432 (H): N 126.549 126.549 128.483 -1.934 RESID 432 (H): HA 4.483 4.483 4.719 -0.236 RESID 432 (H): C 173.522 173.522 173.412 0.110 RESID 432 (H): CA 54.649 54.649 55.454 -0.805 RESID 432 (H): CB 32.778 32.778 31.645 1.133 RESID 432 (H): H 8.786 8.786 8.076 0.710 RESID 433 (S): N 115.502 115.502 120.918 -5.416 RESID 433 (S): HA 5.766 5.766 5.713 0.053 RESID 433 (S): C 173.435 173.435 173.507 -0.072 RESID 433 (S): CA 57.375 57.375 56.318 1.057 RESID 433 (S): CB 66.281 66.281 65.046 1.235 RESID 433 (S): H 8.630 8.630 8.209 0.421 RESID 434 (I): N 121.303 121.303 121.195 0.108 RESID 434 (I): HA 4.510 4.510 4.693 -0.183 RESID 434 (I): C 173.238 173.238 174.372 -1.134 RESID 434 (I): CA 59.345 59.345 59.346 -0.001 RESID 434 (I): CB 43.489 43.489 41.438 2.051 RESID 434 (I): H 9.067 9.067 8.518 0.549 RESID 435 (Q): N 119.719 119.719 120.263 -0.544 RESID 435 (Q): HA 4.764 4.764 5.321 -0.557 RESID 435 (Q): C 176.584 176.584 175.859 0.725 RESID 435 (Q): CA 54.171 54.171 54.721 -0.550 RESID 435 (Q): CB 30.372 30.372 31.345 -0.973 RESID 435 (Q): H 8.135 8.135 8.421 -0.286 RESID 436 (L): N 121.731 121.731 122.181 -0.450 RESID 436 (L): HA 4.161 4.161 5.013 -0.852 RESID 436 (L): CA 52.717 52.717 51.526 1.190 RESID 436 (L): CB 40.260 40.260 43.675 -3.415 RESID 436 (L): H 8.756 8.756 8.886 -0.130 RESID 437 (P): HA 4.472 4.472 4.614 -0.142 RESID 437 (P): CA 61.389 61.389 61.044 0.345 RESID 437 (P): CB 30.180 30.180 31.043 -0.863 RESID 438 (P): HA 4.117 4.117 4.742 -0.625 RESID 438 (P): C 176.051 176.051 176.115 -0.064 RESID 438 (P): CA 62.915 62.915 62.331 0.584 RESID 438 (P): CB 30.753 30.753 32.078 -1.325 RESID 439 (V): N 121.526 121.526 118.464 3.062 RESID 439 (V): HA 3.931 3.931 4.390 -0.459 RESID 439 (V): CA 61.197 61.197 59.497 1.700 RESID 439 (V): CB 34.106 34.106 35.246 -1.141 RESID 439 (V): H 7.940 7.940 7.713 0.227 RESID 440 (N): HA 4.788 4.788 4.758 0.030 RESID 440 (N): C 174.227 174.227 173.737 0.490 RESID 440 (N): CA 52.810 52.810 52.942 -0.132 RESID 440 (N): CB 40.085 40.085 39.468 0.617 RESID 441 (S): N 111.640 111.640 115.241 -3.601 RESID 441 (S): HA 4.811 4.811 4.745 0.066 RESID 441 (S): C 173.989 173.989 174.521 -0.532 RESID 441 (S): CA 56.309 56.309 56.058 0.251 RESID 441 (S): CB 66.096 66.096 64.655 1.441 RESID 441 (S): H 7.356 7.356 7.667 -0.311 RESID 442 (A): N 126.621 126.621 128.762 -2.141 RESID 442 (A): HA 3.750 3.750 4.344 -0.594 RESID 442 (A): C 178.819 178.819 179.222 -0.403 RESID 442 (A): CA 55.781 55.781 54.810 0.971 RESID 442 (A): CB 17.984 17.984 18.694 -0.710 RESID 442 (A): H 9.007 9.007 8.967 0.040 RESID 443 (S): N 112.044 112.044 113.914 -1.870 RESID 443 (S): HA 4.024 4.024 4.309 -0.285 RESID 443 (S): C 177.346 177.346 176.080 1.266 RESID 443 (S): CA 61.536 61.536 60.882 0.654 RESID 443 (S): CB 61.888 61.888 62.968 -1.080 RESID 443 (S): H 8.535 8.535 8.410 0.125 RESID 444 (F): N 121.807 121.807 121.449 0.358 RESID 444 (F): HA 4.197 4.197 4.480 -0.283 RESID 444 (F): C 177.999 177.999 176.110 1.889 RESID 444 (F): CA 61.065 61.065 59.382 1.683 RESID 444 (F): CB 39.127 39.127 39.310 -0.184 RESID 444 (F): H 7.765 7.765 7.713 0.052 RESID 445 (A): N 121.823 121.823 123.616 -1.793 RESID 445 (A): HA 3.808 3.808 4.073 -0.265 RESID 445 (A): C 178.449 178.449 179.215 -0.766 RESID 445 (A): CA 55.452 55.452 55.305 0.147 RESID 445 (A): CB 18.226 18.226 18.643 -0.417 RESID 445 (A): H 7.819 7.819 7.488 0.331 RESID 446 (L): N 116.706 116.706 115.221 1.485 RESID 446 (L): HA 3.948 3.948 4.101 -0.153 RESID 446 (L): C 179.665 179.665 178.547 1.118 RESID 446 (L): CA 57.702 57.702 57.370 0.332 RESID 446 (L): CB 40.517 40.517 41.334 -0.817 RESID 446 (L): H 8.349 8.349 7.582 0.767 RESID 447 (R): N 121.262 121.262 119.815 1.447 RESID 447 (R): HA 4.037 4.037 3.923 0.114 RESID 447 (R): C 178.344 178.344 178.159 0.185 RESID 447 (R): CA 59.089 59.089 58.587 0.502 RESID 447 (R): CB 30.070 30.070 29.443 0.627 RESID 447 (R): H 7.861 7.861 7.387 0.474 RESID 448 (F): N 121.152 121.152 119.983 1.169 RESID 448 (F): HA 3.832 3.832 4.213 -0.381 RESID 448 (F): C 179.049 179.049 177.199 1.850 RESID 448 (F): CA 62.009 62.009 61.461 0.548 RESID 448 (F): CB 38.523 38.523 39.430 -0.907 RESID 448 (F): H 8.288 8.288 7.787 0.501 RESID 449 (L): N 119.715 119.715 114.163 5.552 RESID 449 (L): HA 3.995 3.995 4.681 -0.686 RESID 449 (L): C 178.491 178.491 178.586 -0.095 RESID 449 (L): CA 57.757 57.757 56.341 1.416 RESID 449 (L): CB 41.865 41.865 40.788 1.077 RESID 449 (L): H 8.304 8.304 7.639 0.665 RESID 450 (E): N 122.098 122.098 122.248 -0.150 RESID 450 (E): HA 3.943 3.943 3.914 0.029 RESID 450 (E): C 179.460 179.460 178.876 0.584 RESID 450 (E): CA 59.762 59.762 60.185 -0.423 RESID 450 (E): CB 29.477 29.477 29.272 0.205 RESID 450 (E): H 8.488 8.488 7.857 0.631 RESID 451 (N): N 118.672 118.672 116.654 2.018 RESID 451 (N): HA 4.322 4.322 4.470 -0.148 RESID 451 (N): C 177.302 177.302 177.145 0.157 RESID 451 (N): CA 56.468 56.468 55.984 0.484 RESID 451 (N): CB 38.152 38.152 38.433 -0.281 RESID 451 (N): H 7.901 7.901 7.656 0.245 RESID 452 (F): N 123.458 123.458 120.595 2.863 RESID 452 (F): HA 4.230 4.230 4.404 -0.174 RESID 452 (F): C 177.395 177.395 176.991 0.404 RESID 452 (F): CA 60.047 60.047 60.477 -0.430 RESID 452 (F): CB 39.763 39.763 39.167 0.596 RESID 452 (F): H 8.269 8.269 7.831 0.438 RESID 453 (C): N 115.813 115.813 118.021 -2.208 RESID 453 (C): HA 3.728 3.728 3.868 -0.140 RESID 453 (C): C 176.686 176.686 176.216 0.470 RESID 453 (C): CA 63.924 63.924 63.239 0.685 RESID 453 (C): CB 26.763 26.763 27.501 -0.738 RESID 453 (C): H 8.772 8.772 8.575 0.197 RESID 454 (H): N 118.967 118.967 119.766 -0.799 RESID 454 (H): HA 4.371 4.371 4.233 0.138 RESID 454 (H): C 179.794 179.794 176.829 2.965 RESID 454 (H): CA 59.346 59.346 59.900 -0.554 RESID 454 (H): CB 28.410 28.410 29.892 -1.482 RESID 454 (H): H 8.104 8.104 7.833 0.271 RESID 455 (S): N 119.235 119.235 114.912 4.323 RESID 455 (S): C 173.964 173.964 175.183 -1.219 RESID 455 (S): CB 62.099 62.099 62.793 -0.694 RESID 455 (S): H 8.061 8.061 7.508 0.553 RESID 456 (L): N 117.677 117.677 116.429 1.248 RESID 456 (L): HA 3.668 3.668 4.190 -0.522 RESID 456 (L): C 175.180 175.180 176.397 -1.217 RESID 456 (L): CA 54.884 54.884 55.123 -0.239 RESID 456 (L): CB 42.982 42.982 41.928 1.054 RESID 456 (L): H 7.059 7.059 6.963 0.096 RESID 457 (Q): N 113.249 113.249 112.744 0.505 RESID 457 (Q): HA 3.794 3.794 3.744 0.050 RESID 457 (Q): C 174.008 174.008 175.142 -1.134 RESID 457 (Q): CA 56.859 56.859 56.600 0.259 RESID 457 (Q): CB 26.526 26.526 26.203 0.323 RESID 457 (Q): H 7.571 7.571 7.318 0.253 RESID 458 (C): N 114.503 114.503 117.530 -3.027 RESID 458 (C): HA 4.775 4.775 4.480 0.295 RESID 458 (C): C 174.218 174.218 174.114 0.104 RESID 458 (C): CA 54.632 54.632 57.180 -2.548 RESID 458 (C): CB 28.596 28.596 28.926 -0.330 RESID 458 (C): H 8.131 8.131 7.429 0.702 RESID 459 (D): N 118.622 118.622 123.388 -4.766 RESID 459 (D): HA 4.212 4.212 4.710 -0.498 RESID 459 (D): C 175.727 175.727 175.760 -0.033 RESID 459 (D): CA 56.014 56.014 52.789 3.225 RESID 459 (D): CB 41.918 41.918 44.253 -2.335 RESID 459 (D): H 8.280 8.280 7.994 0.286 RESID 460 (N): N 116.738 116.738 118.819 -2.081 RESID 460 (N): HA 4.657 4.657 4.234 0.423 RESID 460 (N): C 173.921 173.921 175.120 -1.199 RESID 460 (N): CA 53.453 53.453 54.234 -0.781 RESID 460 (N): CB 38.186 38.186 37.593 0.593 RESID 460 (N): H 8.851 8.851 8.773 0.078 RESID 461 (L): N 118.177 118.177 118.780 -0.603 RESID 461 (L): HA 4.172 4.172 4.589 -0.417 RESID 461 (L): C 174.707 174.707 176.058 -1.351 RESID 461 (L): CA 57.495 57.495 56.527 0.968 RESID 461 (L): CB 44.484 44.484 42.403 2.081 RESID 461 (L): H 7.823 7.823 8.024 -0.201 RESID 462 (L): N 112.916 112.916 111.871 1.045 RESID 462 (L): HA 5.754 5.754 5.415 0.339 RESID 462 (L): C 177.350 177.350 175.243 2.107 RESID 462 (L): CA 52.335 52.335 53.161 -0.826 RESID 462 (L): CB 44.914 44.914 45.383 -0.469 RESID 462 (L): H 7.537 7.537 7.391 0.146 RESID 463 (S): N 113.745 113.745 112.483 1.262 RESID 463 (S): HA 4.683 4.683 4.750 -0.067 RESID 463 (S): C 173.358 173.358 174.198 -0.840 RESID 463 (S): CA 56.643 56.643 58.006 -1.363 RESID 463 (S): CB 65.490 65.490 65.801 -0.311 RESID 463 (S): H 8.533 8.533 8.335 0.198 RESID 464 (S): N 120.184 120.184 117.698 2.486 RESID 464 (S): HA 4.915 4.915 4.652 0.263 RESID 464 (S): C 173.149 173.149 174.207 -1.058 RESID 464 (S): CA 59.481 59.481 58.991 0.490 RESID 464 (S): CB 63.716 63.716 63.280 0.436 RESID 464 (S): H 8.763 8.763 8.590 0.173 RESID 465 (Q): N 121.923 121.923 121.399 0.524 RESID 465 (Q): HA 4.516 4.516 4.574 -0.058 RESID 465 (Q): CA 52.438 52.438 54.057 -1.619 RESID 465 (Q): CB 29.992 29.992 28.466 1.526 RESID 465 (Q): H 8.197 8.197 8.116 0.081 RESID 466 (P): HA 3.153 3.153 4.481 -1.328 RESID 466 (P): C 176.898 176.898 176.225 0.673 RESID 466 (P): CA 62.110 62.110 62.345 -0.235 RESID 466 (P): CB 31.890 31.890 32.602 -0.712 RESID 467 (F): N 120.533 120.533 117.430 3.103 RESID 467 (F): HA 4.175 4.175 4.202 -0.027 RESID 467 (F): C 175.453 175.453 176.471 -1.018 RESID 467 (F): CA 58.881 58.881 59.581 -0.700 RESID 467 (F): CB 39.737 39.737 38.873 0.864 RESID 467 (F): H 8.466 8.466 8.731 -0.265 N HA C CA CB H RESID 353 (M): 0.458 -0.651 ----- -1.399 -0.456 -0.038 RESID 354 (M): ----- -0.282 1.722 2.435 -3.220 ----- RESID 355 (S): 4.235 -0.102 -0.268 0.577 0.129 -0.203 RESID 356 (T): 1.631 -0.302 -0.281 -0.752 0.497 -0.183 RESID 357 (V): -1.842 -0.210 -2.743 0.220 0.098 -0.100 RESID 358 (C): 4.945 0.211 -1.415 0.524 1.093 -0.984 RESID 359 (V): 0.683 -0.173 -1.043 -0.154 1.767 -0.257 RESID 360 (Y): 3.968 -0.212 -0.726 1.905 0.051 0.811 RESID 361 (V): -6.579 0.459 -0.345 -1.814 2.472 -0.143 RESID 362 (N): -0.764 -0.836 -0.856 -0.287 -1.607 0.820 RESID 363 (K): -2.425 -0.321 -0.905 -0.887 -0.376 0.246 RESID 364 (H): -2.553 0.224 -0.951 -1.936 -0.259 -0.380 RESID 365 (G): 0.209 ----- 9.100 0.351 ----- -0.469 RESID 366 (N): -0.636 0.237 -1.018 -0.553 -0.551 0.157 RESID 367 (F): -0.132 0.164 0.086 -3.434 -0.753 0.301 RESID 368 (G): 1.440 ----- ----- 0.166 ----- 0.179 RESID 369 (P): ----- -0.473 1.189 0.712 1.081 ----- RESID 370 (H): -2.493 0.266 1.734 -0.076 2.661 1.551 RESID 371 (L): 0.584 -0.077 -1.100 0.337 -0.197 -1.142 RESID 372 (D): -0.788 -0.201 ----- -0.866 -0.869 0.343 RESID 373 (P): ----- -0.146 0.107 0.400 1.237 ----- RESID 374 (K): -4.247 -0.257 -0.142 0.175 -0.084 0.144 RESID 375 (R): -4.068 -0.028 0.931 -0.848 0.580 -1.050 RESID 376 (I): 4.200 -0.371 1.552 -1.199 -2.223 -0.215 RESID 377 (Q): -1.897 -0.657 -1.743 1.053 -0.865 -0.191 RESID 378 (Q): -3.747 -0.109 -0.662 -0.868 0.226 -0.634 RESID 379 (L): 1.547 -0.510 ----- 1.645 0.347 -0.393 RESID 380 (P): ----- -0.109 -2.477 -0.369 -0.755 ----- RESID 381 (D): -2.175 -0.199 0.448 0.586 0.248 -0.629 RESID 382 (H): -1.082 0.399 -1.441 -0.485 -0.473 -0.329 RESID 383 (F): -2.567 -0.187 0.307 0.003 1.841 1.067 RESID 384 (G): -0.609 ----- ----- -0.811 ----- 0.552 RESID 385 (P): ----- -0.137 0.001 -1.038 2.539 ----- RESID 386 (G): 0.065 ----- ----- 0.768 ----- -0.085 RESID 387 (P): ----- -0.144 1.206 0.454 0.160 ----- RESID 388 (V): -3.775 -0.233 -1.717 -0.253 -0.502 -0.144 RESID 389 (N): 0.122 -0.418 -1.501 1.596 -0.162 -0.127 RESID 390 (V): -0.988 -0.333 -0.557 -0.405 0.943 -0.894 RESID 391 (V): -0.773 -0.410 -0.706 0.426 0.565 -0.156 RESID 392 (L): -0.153 -0.460 -0.770 0.278 0.939 0.611 RESID 393 (R): -2.842 -0.521 -1.148 0.925 -0.742 -0.333 RESID 394 (R): -2.942 -0.184 1.676 2.832 1.618 0.573 RESID 395 (I): -1.369 -0.987 -0.696 0.830 1.296 0.831 RESID 396 (V): 2.138 -0.415 -0.564 1.052 -0.170 0.506 RESID 397 (Q): 0.869 -0.448 -0.947 -0.066 1.401 0.571 RESID 398 (A): -3.652 -0.005 0.445 0.396 -0.373 0.008 RESID 399 (C): -0.906 -0.730 -0.295 3.246 -0.209 -0.018 RESID 400 (V): -1.677 -0.527 1.573 0.199 -0.042 -0.323 RESID 401 (D): 0.807 -0.042 0.462 -0.101 -1.294 0.860 RESID 402 (C): 0.583 -0.303 -2.728 1.872 -0.111 0.032 RESID 403 (A): -1.821 -0.155 0.956 0.784 1.949 -0.063 RESID 404 (L): -3.728 -0.175 ----- 2.157 0.612 0.140 RESID 405 (E): ----- 0.538 -1.145 -2.073 1.110 ----- RESID 406 (T): 5.591 -0.513 -1.364 1.248 0.591 -0.236 RESID 407 (K): -2.079 -1.652 0.142 0.380 0.982 -0.046 RESID 408 (T): 1.109 -0.825 -0.945 0.603 -1.181 -0.430 RESID 409 (V): -2.272 -0.660 -1.181 0.697 0.389 -0.976 RESID 410 (F): -2.291 -0.743 0.357 2.126 1.240 -0.464 RESID 411 (G): -4.529 ----- -0.606 -0.131 ----- -0.300 RESID 412 (Y): -1.561 -0.078 1.259 0.327 -0.974 -0.190 RESID 413 (L): 4.906 -0.453 0.908 0.153 -2.849 0.190 RESID 414 (K): 4.225 -0.098 ----- 0.510 -0.066 0.423 RESID 415 (P): ----- -0.360 0.265 1.066 0.240 ----- RESID 416 (D): 0.896 -0.142 0.038 -0.106 -1.027 0.220 RESID 417 (N): -2.400 -0.093 0.112 -0.371 1.113 0.269 RESID 418 (R): -0.616 -0.045 -1.105 0.821 1.959 0.102 RESID 419 (G): 1.146 ----- -0.184 0.258 ----- 0.726 RESID 420 (G): 0.090 ----- -1.153 -0.914 ----- 0.051 RESID 421 (E): -2.155 -0.566 -0.287 0.007 0.648 0.285 RESID 422 (V): -0.349 -0.599 0.509 1.363 -0.930 -0.015 RESID 423 (I): 0.058 -0.126 -0.152 -1.457 -1.035 0.259 RESID 424 (T): -1.186 0.406 0.533 -0.140 1.768 0.399 RESID 425 (A): -2.800 -0.240 0.326 0.421 1.673 0.352 RESID 426 (S): 1.723 -0.134 0.311 -1.359 0.172 0.369 RESID 427 (F): -8.755 0.031 0.650 -0.622 -3.019 -0.799 RESID 428 (D): -7.343 0.285 -0.516 1.298 -0.609 0.851 RESID 429 (G): 0.952 ----- -0.765 0.855 ----- 0.435 RESID 430 (E): -2.071 -0.108 -1.299 -0.321 3.200 -0.341 RESID 431 (T): 0.053 -0.621 -0.910 1.348 0.500 -0.198 RESID 432 (H): -1.934 -0.236 0.110 -0.805 1.133 0.710 RESID 433 (S): -5.416 0.053 -0.072 1.057 1.235 0.421 RESID 434 (I): 0.108 -0.183 -1.134 -0.001 2.051 0.549 RESID 435 (Q): -0.544 -0.557 0.725 -0.550 -0.973 -0.286 RESID 436 (L): -0.450 -0.852 ----- 1.190 -3.415 -0.130 RESID 437 (P): ----- -0.142 ----- 0.345 -0.863 ----- RESID 438 (P): ----- -0.625 -0.064 0.584 -1.325 ----- RESID 439 (V): 3.062 -0.459 ----- 1.700 -1.141 0.227 RESID 440 (N): ----- 0.030 0.490 -0.132 0.617 ----- RESID 441 (S): -3.601 0.066 -0.532 0.251 1.441 -0.311 RESID 442 (A): -2.141 -0.594 -0.403 0.971 -0.710 0.040 RESID 443 (S): -1.870 -0.285 1.266 0.654 -1.080 0.125 RESID 444 (F): 0.358 -0.283 1.889 1.683 -0.184 0.052 RESID 445 (A): -1.793 -0.265 -0.766 0.147 -0.417 0.331 RESID 446 (L): 1.485 -0.153 1.118 0.332 -0.817 0.767 RESID 447 (R): 1.447 0.114 0.185 0.502 0.627 0.474 RESID 448 (F): 1.169 -0.381 1.850 0.548 -0.907 0.501 RESID 449 (L): 5.552 -0.686 -0.095 1.416 1.077 0.665 RESID 450 (E): -0.150 0.029 0.584 -0.423 0.205 0.631 RESID 451 (N): 2.018 -0.148 0.157 0.484 -0.281 0.245 RESID 452 (F): 2.863 -0.174 0.404 -0.430 0.596 0.438 RESID 453 (C): -2.208 -0.140 0.470 0.685 -0.738 0.197 RESID 454 (H): -0.799 0.138 2.965 -0.554 -1.482 0.271 RESID 455 (S): 4.323 ----- -1.219 ----- -0.694 0.553 RESID 456 (L): 1.248 -0.522 -1.217 -0.239 1.054 0.096 RESID 457 (Q): 0.505 0.050 -1.134 0.259 0.323 0.253 RESID 458 (C): -3.027 0.295 0.104 -2.548 -0.330 0.702 RESID 459 (D): -4.766 -0.498 -0.033 3.225 -2.335 0.286 RESID 460 (N): -2.081 0.423 -1.199 -0.781 0.593 0.078 RESID 461 (L): -0.603 -0.417 -1.351 0.968 2.081 -0.201 RESID 462 (L): 1.045 0.339 2.107 -0.826 -0.469 0.146 RESID 463 (S): 1.262 -0.067 -0.840 -1.363 -0.311 0.198 RESID 464 (S): 2.486 0.263 -1.058 0.490 0.436 0.173 RESID 465 (Q): 0.524 -0.058 ----- -1.619 1.526 0.081 RESID 466 (P): ----- -1.328 0.673 -0.235 -0.712 ----- RESID 467 (F): 3.103 -0.027 -1.018 -0.700 0.864 -0.265 DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 103 Average Difference: 0.517 +/- 2.683 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 123 Average Difference: 0.218 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.390 ppm Count: 104 Average Difference: 0.099 +/- 1.393 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 115 Average Difference: -0.198 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 108 Average Difference: -0.121 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 103 Average Difference: -0.095 +/- 0.474 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.336 0.187 RESID 352 (H): C 175.278 175.278 174.060 1.218 RESID 352 (H): CA 56.560 56.560 56.468 0.092 RESID 352 (H): CB 30.832 30.832 29.198 1.634 RESID 353 (M): N 121.809 121.809 119.574 2.235 RESID 353 (M): HA 3.712 3.712 4.408 -0.696 RESID 353 (M): CA 55.533 55.533 55.988 -0.455 RESID 353 (M): CB 32.769 32.769 33.281 -0.512 RESID 353 (M): H 8.237 8.237 8.363 -0.126 RESID 354 (M): HA 4.566 4.566 4.846 -0.280 RESID 354 (M): C 176.111 176.111 175.213 0.898 RESID 354 (M): CA 55.274 55.274 53.822 1.452 RESID 354 (M): CB 32.729 32.729 33.634 -0.905 RESID 355 (S): N 118.671 118.671 114.742 3.929 RESID 355 (S): HA 4.464 4.464 4.736 -0.272 RESID 355 (S): C 173.575 173.575 173.677 -0.102 RESID 355 (S): CA 58.925 58.925 57.818 1.107 RESID 355 (S): CB 64.029 64.029 64.265 -0.236 RESID 355 (S): H 8.302 8.302 8.376 -0.074 RESID 356 (T): N 115.456 115.456 112.891 2.565 RESID 356 (T): HA 4.834 4.834 5.324 -0.490 RESID 356 (T): C 173.087 173.087 173.872 -0.785 RESID 356 (T): CA 60.303 60.303 60.247 0.056 RESID 356 (T): CB 72.009 72.009 71.655 0.354 RESID 356 (T): H 8.011 8.011 8.071 -0.060 RESID 357 (V): N 117.923 117.923 116.600 1.323 RESID 357 (V): HA 4.481 4.481 4.683 -0.202 RESID 357 (V): C 171.401 171.401 173.924 -2.523 RESID 357 (V): CA 60.284 60.284 59.574 0.710 RESID 357 (V): CB 35.849 35.849 35.303 0.546 RESID 357 (V): H 8.562 8.562 8.553 0.009 RESID 358 (C): N 125.284 125.284 120.447 4.837 RESID 358 (C): HA 4.976 4.976 5.256 -0.280 RESID 358 (C): C 172.572 172.572 174.832 -2.260 RESID 358 (C): CA 57.114 57.114 56.919 0.195 RESID 358 (C): CB 29.140 29.140 28.540 0.600 RESID 358 (C): H 7.865 7.865 8.315 -0.450 RESID 359 (V): N 125.792 125.792 118.874 6.918 RESID 359 (V): HA 4.355 4.355 4.593 -0.238 RESID 359 (V): C 173.812 173.812 174.210 -0.398 RESID 359 (V): CA 60.846 60.846 59.302 1.544 RESID 359 (V): CB 35.405 35.405 33.764 1.641 RESID 359 (V): H 8.481 8.481 8.783 -0.302 RESID 360 (Y): N 127.355 127.355 122.701 4.654 RESID 360 (Y): HA 4.629 4.629 4.871 -0.242 RESID 360 (Y): C 174.724 174.724 176.152 -1.428 RESID 360 (Y): CA 58.565 58.565 56.353 2.212 RESID 360 (Y): CB 40.074 40.074 38.366 1.708 RESID 360 (Y): H 9.475 9.475 8.423 1.052 RESID 361 (V): N 120.276 120.276 126.452 -6.176 RESID 361 (V): HA 4.631 4.631 4.216 0.415 RESID 361 (V): C 175.388 175.388 176.184 -0.796 RESID 361 (V): CA 60.913 60.913 62.867 -1.954 RESID 361 (V): CB 34.079 34.079 30.599 3.480 RESID 361 (V): H 7.988 7.988 7.742 0.246 RESID 362 (N): N 126.964 126.964 126.945 0.019 RESID 362 (N): HA 4.017 4.017 4.791 -0.774 RESID 362 (N): C 175.159 175.159 176.011 -0.852 RESID 362 (N): CA 51.243 51.243 51.538 -0.295 RESID 362 (N): CB 36.264 36.264 38.046 -1.782 RESID 362 (N): H 9.161 9.161 8.279 0.882 RESID 363 (K): N 123.352 123.352 125.722 -2.370 RESID 363 (K): HA 3.870 3.870 4.146 -0.276 RESID 363 (K): C 176.047 176.047 176.829 -0.782 RESID 363 (K): CA 57.107 57.107 57.945 -0.838 RESID 363 (K): CB 31.373 31.373 31.639 -0.266 RESID 363 (K): H 8.314 8.314 7.988 0.326 RESID 364 (H): N 116.075 116.075 118.206 -2.131 RESID 364 (H): HA 4.689 4.689 4.429 0.260 RESID 364 (H): C 174.715 174.715 176.253 -1.538 RESID 364 (H): CA 55.012 55.012 57.657 -2.644 RESID 364 (H): CB 29.891 29.891 30.199 -0.308 RESID 364 (H): H 7.570 7.570 7.714 -0.144 RESID 365 (G): N 108.156 108.156 108.674 -0.518 RESID 365 (G): C 182.453 182.453 174.132 8.321 RESID 365 (G): CA 44.529 44.529 46.125 -1.596 RESID 365 (G): H 6.994 6.994 7.750 -0.756 RESID 366 (N): N 116.480 116.480 115.749 0.731 RESID 366 (N): HA 4.346 4.346 4.218 0.128 RESID 366 (N): C 175.230 175.230 173.519 1.711 RESID 366 (N): CA 52.012 52.012 51.835 0.177 RESID 366 (N): CB 38.691 38.691 40.496 -1.805 RESID 366 (N): H 7.784 7.784 7.441 0.343 RESID 367 (F): N 122.388 122.388 119.898 2.490 RESID 367 (F): HA 4.516 4.516 4.481 0.035 RESID 367 (F): C 175.900 175.900 175.851 0.049 RESID 367 (F): CA 56.533 56.533 59.182 -2.649 RESID 367 (F): CB 38.597 38.597 39.526 -0.929 RESID 367 (F): H 8.008 8.008 7.982 0.026 RESID 368 (G): N 104.827 104.827 104.757 0.070 RESID 368 (G): CA 45.856 45.856 45.584 0.272 RESID 368 (G): H 7.876 7.876 7.761 0.115 RESID 369 (P): HA 4.287 4.287 4.717 -0.430 RESID 369 (P): C 177.708 177.708 176.231 1.477 RESID 369 (P): CA 63.706 63.706 63.069 0.637 RESID 369 (P): CB 32.371 32.371 31.387 0.984 RESID 370 (H): N 115.028 115.028 119.071 -4.043 RESID 370 (H): HA 4.824 4.824 4.503 0.321 RESID 370 (H): C 176.449 176.449 174.581 1.868 RESID 370 (H): CA 56.534 56.534 57.554 -1.020 RESID 370 (H): CB 32.481 32.481 30.115 2.366 RESID 370 (H): H 9.004 9.004 7.569 1.435 RESID 371 (L): N 118.831 118.831 117.936 0.895 RESID 371 (L): HA 4.600 4.600 4.458 0.142 RESID 371 (L): C 174.200 174.200 174.957 -0.757 RESID 371 (L): CA 53.438 53.438 53.111 0.327 RESID 371 (L): CB 44.013 44.013 44.177 -0.164 RESID 371 (L): H 6.418 6.418 7.621 -1.203 RESID 372 (D): N 121.305 121.305 122.852 -1.547 RESID 372 (D): HA 4.542 4.542 4.699 -0.157 RESID 372 (D): CA 50.994 50.994 52.274 -1.280 RESID 372 (D): CB 42.051 42.051 43.227 -1.176 RESID 372 (D): H 8.647 8.647 8.308 0.339 RESID 373 (P): HA 3.676 3.676 4.127 -0.451 RESID 373 (P): C 178.307 178.307 178.456 -0.149 RESID 373 (P): CA 65.051 65.051 64.800 0.251 RESID 373 (P): CB 32.584 32.584 31.632 0.952 RESID 374 (K): N 114.433 114.433 119.012 -4.579 RESID 374 (K): HA 3.876 3.876 4.099 -0.223 RESID 374 (K): C 179.536 179.536 179.258 0.278 RESID 374 (K): CA 58.895 58.895 58.820 0.075 RESID 374 (K): CB 31.988 31.988 31.993 -0.005 RESID 374 (K): H 7.822 7.822 7.678 0.144 RESID 375 (R): N 116.776 116.776 119.407 -2.631 RESID 375 (R): HA 4.071 4.071 4.058 0.013 RESID 375 (R): C 179.533 179.533 178.541 0.992 RESID 375 (R): CA 58.171 58.171 59.083 -0.912 RESID 375 (R): CB 30.703 30.703 29.925 0.778 RESID 375 (R): H 6.934 6.934 7.905 -0.971 RESID 376 (I): N 122.312 122.312 118.997 3.315 RESID 376 (I): HA 3.608 3.608 3.938 -0.330 RESID 376 (I): C 178.165 178.165 177.234 0.931 RESID 376 (I): CA 62.301 62.301 63.755 -1.454 RESID 376 (I): CB 35.290 35.290 37.138 -1.848 RESID 376 (I): H 7.859 7.859 8.053 -0.194 RESID 377 (Q): N 113.627 113.627 116.149 -2.522 RESID 377 (Q): HA 3.675 3.675 4.174 -0.499 RESID 377 (Q): C 176.527 176.527 177.168 -0.641 RESID 377 (Q): CA 58.008 58.008 57.556 0.452 RESID 377 (Q): CB 28.114 28.114 28.636 -0.522 RESID 377 (Q): H 7.436 7.436 7.560 -0.124 RESID 378 (Q): N 113.878 113.878 115.987 -2.109 RESID 378 (Q): HA 4.151 4.151 4.316 -0.165 RESID 378 (Q): C 176.485 176.485 177.176 -0.691 RESID 378 (Q): CA 55.275 55.275 56.173 -0.898 RESID 378 (Q): CB 29.305 29.305 29.389 -0.084 RESID 378 (Q): H 6.911 6.911 7.399 -0.488 RESID 379 (L): N 120.809 120.809 118.973 1.836 RESID 379 (L): HA 4.209 4.209 4.617 -0.408 RESID 379 (L): CA 54.029 54.029 52.997 1.032 RESID 379 (L): CB 40.701 40.701 40.444 0.257 RESID 379 (L): H 7.368 7.368 7.558 -0.190 RESID 380 (P): HA 4.202 4.202 4.093 0.109 RESID 380 (P): C 173.563 173.563 176.986 -3.423 RESID 380 (P): CA 62.226 62.226 64.089 -1.863 RESID 380 (P): CB 31.809 31.809 31.868 -0.059 RESID 381 (D): N 114.823 114.823 118.766 -3.943 RESID 381 (D): HA 4.226 4.226 4.594 -0.368 RESID 381 (D): C 176.275 176.275 175.062 1.213 RESID 381 (D): CA 56.506 56.506 54.311 2.195 RESID 381 (D): CB 41.676 41.676 41.337 0.340 RESID 381 (D): H 7.938 7.938 8.347 -0.409 RESID 382 (H): N 109.071 109.071 111.406 -2.335 RESID 382 (H): HA 5.004 5.004 4.867 0.137 RESID 382 (H): C 171.825 171.825 173.474 -1.649 RESID 382 (H): CA 54.485 54.485 54.560 -0.075 RESID 382 (H): CB 31.499 31.499 31.789 -0.290 RESID 382 (H): H 6.907 6.907 6.998 -0.091 RESID 383 (F): N 118.808 118.808 121.956 -3.148 RESID 383 (F): HA 4.416 4.416 4.733 -0.317 RESID 383 (F): C 174.826 174.826 174.952 -0.126 RESID 383 (F): CA 56.869 56.869 57.125 -0.256 RESID 383 (F): CB 42.487 42.487 41.885 0.602 RESID 383 (F): H 9.270 9.270 8.514 0.756 RESID 384 (G): N 109.983 109.983 110.826 -0.843 RESID 384 (G): CA 43.554 43.554 44.084 -0.530 RESID 384 (G): H 8.620 8.620 8.486 0.134 RESID 385 (P): HA 4.793 4.793 4.848 -0.055 RESID 385 (P): C 176.664 176.664 176.897 -0.233 RESID 385 (P): CA 60.975 60.975 62.608 -1.633 RESID 385 (P): CB 34.365 34.365 31.776 2.589 RESID 386 (G): N 111.540 111.540 110.428 1.112 RESID 386 (G): CA 45.305 45.305 45.240 0.065 RESID 386 (G): H 8.149 8.149 7.968 0.181 RESID 387 (P): HA 4.560 4.560 4.672 -0.112 RESID 387 (P): C 178.960 178.960 177.674 1.286 RESID 387 (P): CA 62.677 62.677 62.471 0.206 RESID 387 (P): CB 32.718 32.718 32.191 0.527 RESID 388 (V): N 120.620 120.620 125.261 -4.641 RESID 388 (V): HA 3.408 3.408 3.600 -0.192 RESID 388 (V): C 174.968 174.968 177.038 -2.070 RESID 388 (V): CA 66.130 66.130 66.015 0.115 RESID 388 (V): CB 31.487 31.487 32.072 -0.585 RESID 388 (V): H 8.199 8.199 8.309 -0.110 RESID 389 (N): N 115.337 115.337 116.723 -1.386 RESID 389 (N): HA 3.999 3.999 4.403 -0.404 RESID 389 (N): C 175.824 175.824 177.900 -2.076 RESID 389 (N): CA 57.233 57.233 56.938 0.295 RESID 389 (N): CB 37.039 37.039 37.922 -0.883 RESID 389 (N): H 8.482 8.482 8.553 -0.071 RESID 390 (V): N 120.067 120.067 120.321 -0.254 RESID 390 (V): HA 3.369 3.369 3.563 -0.194 RESID 390 (V): C 177.214 177.214 177.416 -0.202 RESID 390 (V): CA 65.722 65.722 66.172 -0.450 RESID 390 (V): CB 32.628 32.628 31.816 0.812 RESID 390 (V): H 6.572 6.572 7.424 -0.852 RESID 391 (V): N 119.134 119.134 119.399 -0.265 RESID 391 (V): HA 3.194 3.194 3.583 -0.389 RESID 391 (V): C 177.129 177.129 178.485 -1.356 RESID 391 (V): CA 67.411 67.411 66.275 1.137 RESID 391 (V): CB 31.914 31.914 30.856 1.058 RESID 391 (V): H 7.999 7.999 8.182 -0.183 RESID 392 (L): N 117.128 117.128 116.695 0.433 RESID 392 (L): HA 3.678 3.678 4.156 -0.478 RESID 392 (L): C 177.318 177.318 178.019 -0.701 RESID 392 (L): CA 58.536 58.536 58.693 -0.157 RESID 392 (L): CB 41.671 41.671 40.820 0.851 RESID 392 (L): H 8.138 8.138 7.652 0.486 RESID 393 (R): N 116.738 116.738 119.288 -2.550 RESID 393 (R): HA 3.407 3.407 4.085 -0.678 RESID 393 (R): C 177.184 177.184 178.287 -1.103 RESID 393 (R): CA 59.816 59.816 58.800 1.016 RESID 393 (R): CB 28.695 28.695 29.479 -0.784 RESID 393 (R): H 7.198 7.198 7.321 -0.123 RESID 394 (R): N 115.560 115.560 118.934 -3.374 RESID 394 (R): HA 3.728 3.728 3.845 -0.117 RESID 394 (R): C 179.665 179.665 178.048 1.617 RESID 394 (R): CA 59.877 59.877 57.782 2.095 RESID 394 (R): CB 30.526 30.526 28.770 1.756 RESID 394 (R): H 8.108 8.108 8.149 -0.041 RESID 395 (I): N 119.091 119.091 119.340 -0.249 RESID 395 (I): HA 2.757 2.757 3.963 -1.206 RESID 395 (I): C 177.187 177.187 178.268 -1.081 RESID 395 (I): CA 64.340 64.340 63.850 0.490 RESID 395 (I): CB 38.192 38.192 36.992 1.200 RESID 395 (I): H 8.059 8.059 7.159 0.900 RESID 396 (V): N 121.155 121.155 118.780 2.375 RESID 396 (V): HA 3.194 3.194 3.607 -0.413 RESID 396 (V): C 177.735 177.735 178.206 -0.471 RESID 396 (V): CA 67.929 67.929 67.340 0.589 RESID 396 (V): CB 31.160 31.160 31.097 0.063 RESID 396 (V): H 8.226 8.226 7.636 0.590 RESID 397 (Q): N 118.553 118.553 118.636 -0.083 RESID 397 (Q): HA 3.723 3.723 4.123 -0.400 RESID 397 (Q): C 177.242 177.242 178.152 -0.910 RESID 397 (Q): CA 58.448 58.448 58.699 -0.251 RESID 397 (Q): CB 29.590 29.590 28.348 1.242 RESID 397 (Q): H 8.748 8.748 8.438 0.310 RESID 398 (A): N 119.896 119.896 122.944 -3.048 RESID 398 (A): HA 4.215 4.215 4.157 0.058 RESID 398 (A): C 180.149 180.149 179.176 0.973 RESID 398 (A): CA 55.379 55.379 54.781 0.598 RESID 398 (A): CB 18.061 18.061 18.453 -0.392 RESID 398 (A): H 7.853 7.853 7.702 0.151 RESID 399 (C): N 116.259 116.259 116.848 -0.589 RESID 399 (C): HA 3.772 3.772 4.163 -0.391 RESID 399 (C): C 176.862 176.862 177.131 -0.269 RESID 399 (C): CA 65.964 65.964 63.336 2.628 RESID 399 (C): CB 27.177 27.177 28.261 -1.084 RESID 399 (C): H 8.032 8.032 7.867 0.165 RESID 400 (V): N 118.686 118.686 119.745 -1.059 RESID 400 (V): HA 3.362 3.362 3.785 -0.423 RESID 400 (V): C 178.997 178.997 177.567 1.430 RESID 400 (V): CA 67.531 67.531 66.933 0.598 RESID 400 (V): CB 31.630 31.630 31.696 -0.066 RESID 400 (V): H 8.009 8.009 8.265 -0.256 RESID 401 (D): N 120.816 120.816 120.054 0.762 RESID 401 (D): HA 4.417 4.417 4.515 -0.098 RESID 401 (D): C 177.829 177.829 177.466 0.363 RESID 401 (D): CA 57.033 57.033 56.933 0.100 RESID 401 (D): CB 40.100 40.100 41.117 -1.017 RESID 401 (D): H 8.879 8.879 7.901 0.978 RESID 402 (C): N 116.191 116.191 117.776 -1.585 RESID 402 (C): HA 4.212 4.212 4.432 -0.220 RESID 402 (C): C 172.782 172.782 174.026 -1.244 RESID 402 (C): CA 60.279 60.279 59.684 0.595 RESID 402 (C): CB 28.407 28.407 28.370 0.036 RESID 402 (C): H 7.713 7.713 7.764 -0.051 RESID 403 (A): N 123.018 123.018 122.681 0.337 RESID 403 (A): HA 4.282 4.282 4.363 -0.081 RESID 403 (A): C 178.085 178.085 176.547 1.538 RESID 403 (A): CA 53.100 53.100 51.845 1.255 RESID 403 (A): CB 20.886 20.886 19.664 1.222 RESID 403 (A): H 7.418 7.418 7.198 0.220 RESID 404 (L): N 122.923 122.923 124.877 -1.954 RESID 404 (L): HA 4.082 4.082 4.190 -0.108 RESID 404 (L): CA 57.824 57.824 54.818 3.006 RESID 404 (L): CB 42.154 42.154 41.903 0.251 RESID 404 (L): H 8.120 8.120 7.876 0.244 RESID 405 (E): HA 4.563 4.563 3.984 0.579 RESID 405 (E): C 175.383 175.383 177.259 -1.876 RESID 405 (E): CA 54.539 54.539 56.634 -2.095 RESID 405 (E): CB 30.486 30.486 28.885 1.601 RESID 406 (T): N 123.081 123.081 115.860 7.221 RESID 406 (T): HA 3.413 3.413 4.018 -0.605 RESID 406 (T): C 174.765 174.765 176.108 -1.343 RESID 406 (T): CA 67.890 67.890 66.384 1.506 RESID 406 (T): CB 69.280 69.280 69.027 0.253 RESID 406 (T): H 8.453 8.453 8.715 -0.262 RESID 407 (K): N 117.773 117.773 119.819 -2.046 RESID 407 (K): HA 2.393 2.393 4.184 -1.791 RESID 407 (K): C 178.064 178.064 178.116 -0.052 RESID 407 (K): CA 59.647 59.647 59.117 0.530 RESID 407 (K): CB 32.572 32.572 32.129 0.443 RESID 407 (K): H 8.608 8.608 8.426 0.182 RESID 408 (T): N 115.442 115.442 114.330 1.112 RESID 408 (T): HA 3.428 3.428 4.317 -0.889 RESID 408 (T): C 175.430 175.430 176.084 -0.654 RESID 408 (T): CA 65.482 65.482 64.979 0.503 RESID 408 (T): CB 68.195 68.195 69.459 -1.264 RESID 408 (T): H 7.126 7.126 7.754 -0.628 RESID 409 (V): N 119.264 119.264 121.326 -2.062 RESID 409 (V): HA 3.366 3.366 4.235 -0.869 RESID 409 (V): C 177.013 177.013 178.046 -1.033 RESID 409 (V): CA 66.921 66.921 65.991 0.930 RESID 409 (V): CB 32.150 32.150 31.518 0.632 RESID 409 (V): H 6.636 6.636 7.618 -0.982 RESID 410 (F): N 118.326 118.326 120.652 -2.326 RESID 410 (F): HA 3.837 3.837 4.415 -0.578 RESID 410 (F): C 177.325 177.325 177.138 0.187 RESID 410 (F): CA 61.442 61.442 60.754 0.688 RESID 410 (F): CB 40.078 40.078 38.931 1.147 RESID 410 (F): H 8.350 8.350 8.715 -0.365 RESID 411 (G): N 102.220 102.220 107.045 -4.825 RESID 411 (G): C 174.461 174.461 174.915 -0.454 RESID 411 (G): CA 45.957 45.957 46.088 -0.131 RESID 411 (G): H 7.338 7.338 7.625 -0.287 RESID 412 (Y): N 117.518 117.518 118.248 -0.730 RESID 412 (Y): HA 4.362 4.362 4.369 -0.007 RESID 412 (Y): C 176.330 176.330 175.143 1.187 RESID 412 (Y): CA 59.354 59.354 59.176 0.178 RESID 412 (Y): CB 37.731 37.731 38.161 -0.430 RESID 412 (Y): H 7.304 7.304 7.429 -0.125 RESID 413 (L): N 121.224 121.224 116.633 4.591 RESID 413 (L): HA 4.244 4.244 4.616 -0.372 RESID 413 (L): C 175.509 175.509 174.764 0.745 RESID 413 (L): CA 53.918 53.918 53.268 0.650 RESID 413 (L): CB 41.568 41.568 44.532 -2.964 RESID 413 (L): H 7.332 7.332 7.180 0.152 RESID 414 (K): N 124.753 124.753 119.679 5.074 RESID 414 (K): HA 4.492 4.492 4.564 -0.072 RESID 414 (K): CA 53.283 53.283 52.437 0.846 RESID 414 (K): CB 32.657 32.657 32.846 -0.189 RESID 414 (K): H 8.571 8.571 8.097 0.474 RESID 415 (P): HA 4.293 4.293 4.724 -0.431 RESID 415 (P): C 175.988 175.988 175.938 0.050 RESID 415 (P): CA 63.828 63.828 62.766 1.062 RESID 415 (P): CB 32.447 32.447 32.226 0.221 RESID 416 (D): N 122.538 122.538 119.129 3.409 RESID 416 (D): HA 4.593 4.593 4.751 -0.158 RESID 416 (D): C 175.522 175.522 175.265 0.257 RESID 416 (D): CA 53.044 53.044 52.797 0.247 RESID 416 (D): CB 43.178 43.178 43.444 -0.266 RESID 416 (D): H 8.134 8.134 8.283 -0.149 RESID 417 (N): N 120.148 120.148 120.082 0.066 RESID 417 (N): HA 4.706 4.706 4.963 -0.257 RESID 417 (N): C 175.776 175.776 174.791 0.985 RESID 417 (N): CA 53.105 53.105 53.142 -0.036 RESID 417 (N): CB 38.952 38.952 39.271 -0.319 RESID 417 (N): H 8.985 8.985 8.637 0.348 RESID 418 (R): N 118.912 118.912 119.454 -0.542 RESID 418 (R): HA 4.297 4.297 4.483 -0.186 RESID 418 (R): C 176.089 176.089 177.058 -0.969 RESID 418 (R): CA 56.233 56.233 55.730 0.503 RESID 418 (R): CB 31.657 31.657 30.489 1.168 RESID 418 (R): H 7.893 7.893 7.957 -0.064 RESID 419 (G): N 108.419 108.419 106.356 2.063 RESID 419 (G): C 174.846 174.846 174.277 0.569 RESID 419 (G): CA 45.932 45.932 44.864 1.067 RESID 419 (G): H 8.309 8.309 8.168 0.141 RESID 420 (G): N 108.971 108.971 108.786 0.185 RESID 420 (G): C 172.732 172.732 174.071 -1.339 RESID 420 (G): CA 43.680 43.680 44.618 -0.938 RESID 420 (G): H 8.015 8.015 8.118 -0.103 RESID 421 (E): N 116.748 116.748 120.487 -3.739 RESID 421 (E): HA 3.829 3.829 4.357 -0.528 RESID 421 (E): C 175.535 175.535 175.745 -0.210 RESID 421 (E): CA 55.873 55.873 56.849 -0.976 RESID 421 (E): CB 31.224 31.224 30.366 0.859 RESID 421 (E): H 8.377 8.377 8.235 0.142 RESID 422 (V): N 119.246 119.246 120.244 -0.998 RESID 422 (V): HA 4.478 4.478 4.973 -0.495 RESID 422 (V): C 175.544 175.544 174.978 0.566 RESID 422 (V): CA 62.417 62.417 61.194 1.222 RESID 422 (V): CB 33.760 33.760 34.136 -0.376 RESID 422 (V): H 8.257 8.257 8.429 -0.172 RESID 423 (I): N 127.788 127.788 127.088 0.700 RESID 423 (I): HA 4.316 4.316 4.446 -0.130 RESID 423 (I): C 175.218 175.218 175.143 0.075 RESID 423 (I): CA 57.203 57.203 58.287 -1.084 RESID 423 (I): CB 37.669 37.669 39.869 -2.200 RESID 423 (I): H 8.924 8.924 8.184 0.740 RESID 424 (T): N 117.789 117.789 118.057 -0.268 RESID 424 (T): HA 5.574 5.574 5.331 0.243 RESID 424 (T): C 173.765 173.765 173.430 0.335 RESID 424 (T): CA 59.692 59.692 60.110 -0.418 RESID 424 (T): CB 72.495 72.495 70.598 1.897 RESID 424 (T): H 8.920 8.920 8.492 0.428 RESID 425 (A): N 122.011 122.011 126.480 -4.469 RESID 425 (A): HA 4.399 4.399 4.796 -0.397 RESID 425 (A): C 175.323 175.323 175.470 -0.147 RESID 425 (A): CA 51.602 51.602 52.045 -0.444 RESID 425 (A): CB 23.187 23.187 22.248 0.939 RESID 425 (A): H 8.481 8.481 8.831 -0.350 RESID 426 (S): N 117.354 117.354 121.387 -4.033 RESID 426 (S): HA 5.205 5.205 5.127 0.078 RESID 426 (S): C 173.809 173.809 173.571 0.238 RESID 426 (S): CA 56.733 56.733 58.986 -2.252 RESID 426 (S): CB 63.905 63.905 63.214 0.691 RESID 426 (S): H 8.928 8.928 8.835 0.093 RESID 427 (F): N 118.541 118.541 127.094 -8.553 RESID 427 (F): HA 4.682 4.682 4.666 0.016 RESID 427 (F): C 175.190 175.190 174.786 0.404 RESID 427 (F): CA 57.193 57.193 57.435 -0.242 RESID 427 (F): CB 39.421 39.421 42.828 -3.406 RESID 427 (F): H 8.070 8.070 8.533 -0.463 RESID 428 (D): N 119.471 119.471 125.018 -5.547 RESID 428 (D): HA 4.300 4.300 3.869 0.431 RESID 428 (D): C 175.894 175.894 176.273 -0.379 RESID 428 (D): CA 55.753 55.753 54.373 1.380 RESID 428 (D): CB 39.298 39.298 39.994 -0.696 RESID 428 (D): H 9.523 9.523 8.296 1.227 RESID 429 (G): N 104.321 104.321 102.873 1.448 RESID 429 (G): C 173.634 173.634 174.038 -0.404 RESID 429 (G): CA 45.734 45.734 45.051 0.683 RESID 429 (G): H 8.528 8.528 8.102 0.426 RESID 430 (E): N 118.392 118.392 119.420 -1.028 RESID 430 (E): HA 4.457 4.457 4.511 -0.054 RESID 430 (E): C 174.108 174.108 174.747 -0.639 RESID 430 (E): CA 54.264 54.264 53.985 0.279 RESID 430 (E): CB 34.191 34.191 31.605 2.586 RESID 430 (E): H 7.376 7.376 7.631 -0.255 RESID 431 (T): N 116.177 116.177 115.729 0.448 RESID 431 (T): HA 4.285 4.285 4.248 0.037 RESID 431 (T): C 173.086 173.086 174.113 -1.027 RESID 431 (T): CA 62.344 62.344 61.504 0.840 RESID 431 (T): CB 69.472 69.472 68.919 0.553 RESID 431 (T): H 8.245 8.245 8.351 -0.106 RESID 432 (H): N 126.549 126.549 127.386 -0.837 RESID 432 (H): HA 4.483 4.483 4.899 -0.416 RESID 432 (H): C 173.522 173.522 173.771 -0.249 RESID 432 (H): CA 54.649 54.649 54.190 0.459 RESID 432 (H): CB 32.778 32.778 33.234 -0.456 RESID 432 (H): H 8.786 8.786 8.548 0.238 RESID 433 (S): N 115.502 115.502 117.402 -1.900 RESID 433 (S): HA 5.766 5.766 5.964 -0.198 RESID 433 (S): C 173.435 173.435 173.516 -0.081 RESID 433 (S): CA 57.375 57.375 56.913 0.462 RESID 433 (S): CB 66.281 66.281 66.100 0.181 RESID 433 (S): H 8.630 8.630 8.699 -0.069 RESID 434 (I): N 121.303 121.303 118.497 2.806 RESID 434 (I): HA 4.510 4.510 4.764 -0.254 RESID 434 (I): C 173.238 173.238 174.084 -0.846 RESID 434 (I): CA 59.345 59.345 59.058 0.287 RESID 434 (I): CB 43.489 43.489 40.587 2.902 RESID 434 (I): H 9.067 9.067 8.191 0.876 RESID 435 (Q): N 119.719 119.719 118.794 0.925 RESID 435 (Q): HA 4.764 4.764 5.356 -0.592 RESID 435 (Q): C 176.584 176.584 175.255 1.329 RESID 435 (Q): CA 54.171 54.171 54.303 -0.132 RESID 435 (Q): CB 30.372 30.372 32.250 -1.878 RESID 435 (Q): H 8.135 8.135 8.366 -0.231 RESID 436 (L): N 121.731 121.731 122.563 -0.832 RESID 436 (L): HA 4.161 4.161 4.978 -0.817 RESID 436 (L): CA 52.717 52.717 51.240 1.477 RESID 436 (L): CB 40.260 40.260 44.037 -3.777 RESID 436 (L): H 8.756 8.756 8.288 0.468 RESID 437 (P): HA 4.472 4.472 4.691 -0.219 RESID 437 (P): CA 61.389 61.389 61.435 -0.046 RESID 437 (P): CB 30.180 30.180 31.114 -0.934 RESID 438 (P): HA 4.117 4.117 4.635 -0.518 RESID 438 (P): C 176.051 176.051 176.236 -0.185 RESID 438 (P): CA 62.915 62.915 62.466 0.449 RESID 438 (P): CB 30.753 30.753 31.974 -1.220 RESID 439 (V): N 121.526 121.526 120.626 0.900 RESID 439 (V): HA 3.931 3.931 3.948 -0.017 RESID 439 (V): CA 61.197 61.197 59.973 1.224 RESID 439 (V): CB 34.106 34.106 33.982 0.124 RESID 439 (V): H 7.940 7.940 7.645 0.295 RESID 440 (N): HA 4.788 4.788 4.681 0.107 RESID 440 (N): C 174.227 174.227 173.585 0.642 RESID 440 (N): CA 52.810 52.810 52.896 -0.086 RESID 440 (N): CB 40.085 40.085 39.522 0.563 RESID 441 (S): N 111.640 111.640 113.911 -2.271 RESID 441 (S): HA 4.811 4.811 4.717 0.094 RESID 441 (S): C 173.989 173.989 174.168 -0.179 RESID 441 (S): CA 56.309 56.309 55.407 0.902 RESID 441 (S): CB 66.096 66.096 64.812 1.284 RESID 441 (S): H 7.356 7.356 7.549 -0.193 RESID 442 (A): N 126.621 126.621 128.757 -2.136 RESID 442 (A): HA 3.750 3.750 4.137 -0.387 RESID 442 (A): C 178.819 178.819 178.916 -0.097 RESID 442 (A): CA 55.781 55.781 54.425 1.357 RESID 442 (A): CB 17.984 17.984 18.609 -0.625 RESID 442 (A): H 9.007 9.007 8.863 0.144 RESID 443 (S): N 112.044 112.044 114.224 -2.180 RESID 443 (S): HA 4.024 4.024 4.314 -0.290 RESID 443 (S): C 177.346 177.346 175.961 1.385 RESID 443 (S): CA 61.536 61.536 61.047 0.488 RESID 443 (S): CB 61.888 61.888 63.183 -1.295 RESID 443 (S): H 8.535 8.535 7.825 0.710 RESID 444 (F): N 121.807 121.807 122.405 -0.598 RESID 444 (F): HA 4.197 4.197 4.407 -0.210 RESID 444 (F): C 177.999 177.999 176.138 1.861 RESID 444 (F): CA 61.065 61.065 59.595 1.470 RESID 444 (F): CB 39.127 39.127 39.304 -0.177 RESID 444 (F): H 7.765 7.765 7.584 0.181 RESID 445 (A): N 121.823 121.823 123.883 -2.060 RESID 445 (A): HA 3.808 3.808 4.002 -0.194 RESID 445 (A): C 178.449 178.449 179.100 -0.651 RESID 445 (A): CA 55.452 55.452 55.443 0.009 RESID 445 (A): CB 18.226 18.226 18.209 0.017 RESID 445 (A): H 7.819 7.819 7.765 0.054 RESID 446 (L): N 116.706 116.706 117.470 -0.764 RESID 446 (L): HA 3.948 3.948 4.009 -0.061 RESID 446 (L): C 179.665 179.665 178.970 0.695 RESID 446 (L): CA 57.702 57.702 57.023 0.679 RESID 446 (L): CB 40.517 40.517 41.504 -0.987 RESID 446 (L): H 8.349 8.349 7.695 0.654 RESID 447 (R): N 121.262 121.262 119.444 1.818 RESID 447 (R): HA 4.037 4.037 3.911 0.126 RESID 447 (R): C 178.344 178.344 178.515 -0.171 RESID 447 (R): CA 59.089 59.089 59.288 -0.199 RESID 447 (R): CB 30.070 30.070 29.871 0.199 RESID 447 (R): H 7.861 7.861 7.435 0.426 RESID 448 (F): N 121.152 121.152 119.358 1.794 RESID 448 (F): HA 3.832 3.832 4.191 -0.359 RESID 448 (F): C 179.049 179.049 176.946 2.103 RESID 448 (F): CA 62.009 62.009 60.927 1.082 RESID 448 (F): CB 38.523 38.523 39.182 -0.659 RESID 448 (F): H 8.288 8.288 7.651 0.637 RESID 449 (L): N 119.715 119.715 114.417 5.298 RESID 449 (L): HA 3.995 3.995 4.494 -0.499 RESID 449 (L): C 178.491 178.491 178.345 0.146 RESID 449 (L): CA 57.757 57.757 56.642 1.115 RESID 449 (L): CB 41.865 41.865 40.963 0.902 RESID 449 (L): H 8.304 8.304 7.497 0.807 RESID 450 (E): N 122.098 122.098 122.116 -0.018 RESID 450 (E): HA 3.943 3.943 3.963 -0.020 RESID 450 (E): C 179.460 179.460 179.017 0.443 RESID 450 (E): CA 59.762 59.762 60.105 -0.343 RESID 450 (E): CB 29.477 29.477 29.293 0.184 RESID 450 (E): H 8.488 8.488 8.025 0.463 RESID 451 (N): N 118.672 118.672 117.934 0.738 RESID 451 (N): HA 4.322 4.322 4.427 -0.105 RESID 451 (N): C 177.302 177.302 177.027 0.275 RESID 451 (N): CA 56.468 56.468 56.440 0.028 RESID 451 (N): CB 38.152 38.152 38.527 -0.375 RESID 451 (N): H 7.901 7.901 7.695 0.206 RESID 452 (F): N 123.458 123.458 119.958 3.500 RESID 452 (F): HA 4.230 4.230 4.127 0.103 RESID 452 (F): C 177.395 177.395 177.193 0.202 RESID 452 (F): CA 60.047 60.047 60.930 -0.883 RESID 452 (F): CB 39.763 39.763 39.148 0.615 RESID 452 (F): H 8.269 8.269 7.751 0.518 RESID 453 (C): N 115.813 115.813 117.166 -1.353 RESID 453 (C): HA 3.728 3.728 3.809 -0.081 RESID 453 (C): C 176.686 176.686 176.843 -0.157 RESID 453 (C): CA 63.924 63.924 63.789 0.135 RESID 453 (C): CB 26.763 26.763 26.760 0.003 RESID 453 (C): H 8.772 8.772 8.647 0.125 RESID 454 (H): N 118.967 118.967 119.749 -0.782 RESID 454 (H): HA 4.371 4.371 4.274 0.097 RESID 454 (H): C 179.794 179.794 177.331 2.463 RESID 454 (H): CA 59.346 59.346 59.503 -0.157 RESID 454 (H): CB 28.410 28.410 29.682 -1.272 RESID 454 (H): H 8.104 8.104 7.782 0.322 RESID 455 (S): N 119.235 119.235 114.804 4.431 RESID 455 (S): C 173.964 173.964 175.085 -1.121 RESID 455 (S): CB 62.099 62.099 62.523 -0.424 RESID 455 (S): H 8.061 8.061 7.568 0.493 RESID 456 (L): N 117.677 117.677 117.261 0.416 RESID 456 (L): HA 3.668 3.668 4.140 -0.472 RESID 456 (L): C 175.180 175.180 175.856 -0.676 RESID 456 (L): CA 54.884 54.884 54.171 0.713 RESID 456 (L): CB 42.982 42.982 41.366 1.616 RESID 456 (L): H 7.059 7.059 6.823 0.236 RESID 457 (Q): N 113.249 113.249 112.176 1.073 RESID 457 (Q): HA 3.794 3.794 3.825 -0.031 RESID 457 (Q): C 174.008 174.008 174.792 -0.784 RESID 457 (Q): CA 56.859 56.859 56.903 -0.044 RESID 457 (Q): CB 26.526 26.526 26.172 0.353 RESID 457 (Q): H 7.571 7.571 7.473 0.098 RESID 458 (C): N 114.503 114.503 118.320 -3.817 RESID 458 (C): HA 4.775 4.775 4.555 0.220 RESID 458 (C): C 174.218 174.218 174.062 0.156 RESID 458 (C): CA 54.632 54.632 57.824 -3.192 RESID 458 (C): CB 28.596 28.596 28.707 -0.111 RESID 458 (C): H 8.131 8.131 7.612 0.519 RESID 459 (D): N 118.622 118.622 123.187 -4.565 RESID 459 (D): HA 4.212 4.212 4.718 -0.506 RESID 459 (D): C 175.727 175.727 175.408 0.319 RESID 459 (D): CA 56.014 56.014 53.269 2.745 RESID 459 (D): CB 41.918 41.918 44.302 -2.384 RESID 459 (D): H 8.280 8.280 7.980 0.300 RESID 460 (N): N 116.738 116.738 116.053 0.685 RESID 460 (N): HA 4.657 4.657 4.549 0.108 RESID 460 (N): C 173.921 173.921 175.339 -1.418 RESID 460 (N): CA 53.453 53.453 54.989 -1.536 RESID 460 (N): CB 38.186 38.186 38.057 0.129 RESID 460 (N): H 8.851 8.851 8.849 0.002 RESID 461 (L): N 118.177 118.177 119.010 -0.833 RESID 461 (L): HA 4.172 4.172 4.696 -0.524 RESID 461 (L): C 174.707 174.707 175.849 -1.142 RESID 461 (L): CA 57.495 57.495 56.519 0.976 RESID 461 (L): CB 44.484 44.484 42.950 1.534 RESID 461 (L): H 7.823 7.823 8.330 -0.507 RESID 462 (L): N 112.916 112.916 111.183 1.733 RESID 462 (L): HA 5.754 5.754 5.525 0.229 RESID 462 (L): C 177.350 177.350 175.522 1.828 RESID 462 (L): CA 52.335 52.335 53.474 -1.139 RESID 462 (L): CB 44.914 44.914 45.069 -0.155 RESID 462 (L): H 7.537 7.537 7.574 -0.037 RESID 463 (S): N 113.745 113.745 114.766 -1.021 RESID 463 (S): HA 4.683 4.683 4.616 0.067 RESID 463 (S): C 173.358 173.358 173.883 -0.525 RESID 463 (S): CA 56.643 56.643 57.895 -1.252 RESID 463 (S): CB 65.490 65.490 66.066 -0.576 RESID 463 (S): H 8.533 8.533 8.268 0.265 RESID 464 (S): N 120.184 120.184 117.862 2.322 RESID 464 (S): HA 4.915 4.915 4.478 0.437 RESID 464 (S): C 173.149 173.149 173.881 -0.732 RESID 464 (S): CA 59.481 59.481 59.001 0.480 RESID 464 (S): CB 63.716 63.716 62.835 0.881 RESID 464 (S): H 8.763 8.763 8.796 -0.033 RESID 465 (Q): N 121.923 121.923 117.806 4.117 RESID 465 (Q): HA 4.516 4.516 4.809 -0.293 RESID 465 (Q): CA 52.438 52.438 52.888 -0.450 RESID 465 (Q): CB 29.992 29.992 29.426 0.566 RESID 465 (Q): H 8.197 8.197 7.529 0.668 RESID 466 (P): HA 3.153 3.153 4.559 -1.406 RESID 466 (P): C 176.898 176.898 176.233 0.665 RESID 466 (P): CA 62.110 62.110 63.047 -0.937 RESID 466 (P): CB 31.890 31.890 32.259 -0.369 RESID 467 (F): N 120.533 120.533 118.966 1.567 RESID 467 (F): HA 4.175 4.175 4.534 -0.359 RESID 467 (F): C 175.453 175.453 175.828 -0.375 RESID 467 (F): CA 58.881 58.881 59.371 -0.490 RESID 467 (F): CB 39.737 39.737 39.035 0.702 RESID 467 (F): H 8.466 8.466 8.719 -0.253 N HA C CA CB H RESID 353 (M): 2.235 -0.696 ----- -0.455 -0.512 -0.126 RESID 354 (M): ----- -0.280 0.898 1.452 -0.905 ----- RESID 355 (S): 3.929 -0.272 -0.102 1.107 -0.236 -0.074 RESID 356 (T): 2.565 -0.490 -0.785 0.056 0.354 -0.060 RESID 357 (V): 1.323 -0.202 -2.523 0.710 0.546 0.009 RESID 358 (C): 4.837 -0.280 -2.260 0.195 0.600 -0.450 RESID 359 (V): 6.918 -0.238 -0.398 1.544 1.641 -0.302 RESID 360 (Y): 4.654 -0.242 -1.428 2.212 1.708 1.052 RESID 361 (V): -6.176 0.415 -0.796 -1.954 3.480 0.246 RESID 362 (N): 0.019 -0.774 -0.852 -0.295 -1.782 0.882 RESID 363 (K): -2.370 -0.276 -0.782 -0.838 -0.266 0.326 RESID 364 (H): -2.131 0.260 -1.538 -2.644 -0.308 -0.144 RESID 365 (G): -0.518 ----- 8.321 -1.596 ----- -0.756 RESID 366 (N): 0.731 0.128 1.711 0.177 -1.805 0.343 RESID 367 (F): 2.490 0.035 0.049 -2.649 -0.929 0.026 RESID 368 (G): 0.070 ----- ----- 0.272 ----- 0.115 RESID 369 (P): ----- -0.430 1.477 0.637 0.984 ----- RESID 370 (H): -4.043 0.321 1.868 -1.020 2.366 1.435 RESID 371 (L): 0.895 0.142 -0.757 0.327 -0.164 -1.203 RESID 372 (D): -1.547 -0.157 ----- -1.280 -1.176 0.339 RESID 373 (P): ----- -0.451 -0.149 0.251 0.952 ----- RESID 374 (K): -4.579 -0.223 0.278 0.075 -0.005 0.144 RESID 375 (R): -2.631 0.013 0.992 -0.912 0.778 -0.971 RESID 376 (I): 3.315 -0.330 0.931 -1.454 -1.848 -0.194 RESID 377 (Q): -2.522 -0.499 -0.641 0.452 -0.522 -0.124 RESID 378 (Q): -2.109 -0.165 -0.691 -0.898 -0.084 -0.488 RESID 379 (L): 1.836 -0.408 ----- 1.032 0.257 -0.190 RESID 380 (P): ----- 0.109 -3.423 -1.863 -0.059 ----- RESID 381 (D): -3.943 -0.368 1.213 2.195 0.340 -0.409 RESID 382 (H): -2.335 0.137 -1.649 -0.075 -0.290 -0.091 RESID 383 (F): -3.148 -0.317 -0.126 -0.256 0.602 0.756 RESID 384 (G): -0.843 ----- ----- -0.530 ----- 0.134 RESID 385 (P): ----- -0.055 -0.233 -1.633 2.589 ----- RESID 386 (G): 1.112 ----- ----- 0.065 ----- 0.181 RESID 387 (P): ----- -0.112 1.286 0.206 0.527 ----- RESID 388 (V): -4.641 -0.192 -2.070 0.115 -0.585 -0.110 RESID 389 (N): -1.386 -0.404 -2.076 0.295 -0.883 -0.071 RESID 390 (V): -0.254 -0.194 -0.202 -0.450 0.812 -0.852 RESID 391 (V): -0.265 -0.389 -1.356 1.137 1.058 -0.183 RESID 392 (L): 0.433 -0.478 -0.701 -0.157 0.851 0.486 RESID 393 (R): -2.550 -0.678 -1.103 1.016 -0.784 -0.123 RESID 394 (R): -3.374 -0.117 1.617 2.095 1.756 -0.041 RESID 395 (I): -0.249 -1.206 -1.081 0.490 1.200 0.900 RESID 396 (V): 2.375 -0.413 -0.471 0.589 0.063 0.590 RESID 397 (Q): -0.083 -0.400 -0.910 -0.251 1.242 0.310 RESID 398 (A): -3.048 0.058 0.973 0.598 -0.392 0.151 RESID 399 (C): -0.589 -0.391 -0.269 2.628 -1.084 0.165 RESID 400 (V): -1.059 -0.423 1.430 0.598 -0.066 -0.256 RESID 401 (D): 0.762 -0.098 0.363 0.100 -1.017 0.978 RESID 402 (C): -1.585 -0.220 -1.244 0.595 0.036 -0.051 RESID 403 (A): 0.337 -0.081 1.538 1.255 1.222 0.220 RESID 404 (L): -1.954 -0.108 ----- 3.006 0.251 0.244 RESID 405 (E): ----- 0.579 -1.876 -2.095 1.601 ----- RESID 406 (T): 7.221 -0.605 -1.343 1.506 0.253 -0.262 RESID 407 (K): -2.046 -1.791 -0.052 0.530 0.443 0.182 RESID 408 (T): 1.112 -0.889 -0.654 0.503 -1.264 -0.628 RESID 409 (V): -2.062 -0.869 -1.033 0.930 0.632 -0.982 RESID 410 (F): -2.326 -0.578 0.187 0.688 1.147 -0.365 RESID 411 (G): -4.825 ----- -0.454 -0.131 ----- -0.287 RESID 412 (Y): -0.730 -0.007 1.187 0.178 -0.430 -0.125 RESID 413 (L): 4.591 -0.372 0.745 0.650 -2.964 0.152 RESID 414 (K): 5.074 -0.072 ----- 0.846 -0.189 0.474 RESID 415 (P): ----- -0.431 0.050 1.062 0.221 ----- RESID 416 (D): 3.409 -0.158 0.257 0.247 -0.266 -0.149 RESID 417 (N): 0.066 -0.257 0.985 -0.036 -0.319 0.348 RESID 418 (R): -0.542 -0.186 -0.969 0.503 1.168 -0.064 RESID 419 (G): 2.063 ----- 0.569 1.067 ----- 0.141 RESID 420 (G): 0.185 ----- -1.339 -0.938 ----- -0.103 RESID 421 (E): -3.739 -0.528 -0.210 -0.976 0.859 0.142 RESID 422 (V): -0.998 -0.495 0.566 1.222 -0.376 -0.172 RESID 423 (I): 0.700 -0.130 0.075 -1.084 -2.200 0.740 RESID 424 (T): -0.268 0.243 0.335 -0.418 1.897 0.428 RESID 425 (A): -4.469 -0.397 -0.147 -0.444 0.939 -0.350 RESID 426 (S): -4.033 0.078 0.238 -2.252 0.691 0.093 RESID 427 (F): -8.553 0.016 0.404 -0.242 -3.406 -0.463 RESID 428 (D): -5.547 0.431 -0.379 1.380 -0.696 1.227 RESID 429 (G): 1.448 ----- -0.404 0.683 ----- 0.426 RESID 430 (E): -1.028 -0.054 -0.639 0.279 2.586 -0.255 RESID 431 (T): 0.448 0.037 -1.027 0.840 0.553 -0.106 RESID 432 (H): -0.837 -0.416 -0.249 0.459 -0.456 0.238 RESID 433 (S): -1.900 -0.198 -0.081 0.462 0.181 -0.069 RESID 434 (I): 2.806 -0.254 -0.846 0.287 2.902 0.876 RESID 435 (Q): 0.925 -0.592 1.329 -0.132 -1.878 -0.231 RESID 436 (L): -0.832 -0.817 ----- 1.477 -3.777 0.468 RESID 437 (P): ----- -0.219 ----- -0.046 -0.934 ----- RESID 438 (P): ----- -0.518 -0.185 0.449 -1.220 ----- RESID 439 (V): 0.900 -0.017 ----- 1.224 0.124 0.295 RESID 440 (N): ----- 0.107 0.642 -0.086 0.563 ----- RESID 441 (S): -2.271 0.094 -0.179 0.902 1.284 -0.193 RESID 442 (A): -2.136 -0.387 -0.097 1.357 -0.625 0.144 RESID 443 (S): -2.180 -0.290 1.385 0.488 -1.295 0.710 RESID 444 (F): -0.598 -0.210 1.861 1.470 -0.177 0.181 RESID 445 (A): -2.060 -0.194 -0.651 0.009 0.017 0.054 RESID 446 (L): -0.764 -0.061 0.695 0.679 -0.987 0.654 RESID 447 (R): 1.818 0.126 -0.171 -0.199 0.199 0.426 RESID 448 (F): 1.794 -0.359 2.103 1.082 -0.659 0.637 RESID 449 (L): 5.298 -0.499 0.146 1.115 0.902 0.807 RESID 450 (E): -0.018 -0.020 0.443 -0.343 0.184 0.463 RESID 451 (N): 0.738 -0.105 0.275 0.028 -0.375 0.206 RESID 452 (F): 3.500 0.103 0.202 -0.883 0.615 0.518 RESID 453 (C): -1.353 -0.081 -0.157 0.135 0.003 0.125 RESID 454 (H): -0.782 0.097 2.463 -0.157 -1.272 0.322 RESID 455 (S): 4.431 ----- -1.121 ----- -0.424 0.493 RESID 456 (L): 0.416 -0.472 -0.676 0.713 1.616 0.236 RESID 457 (Q): 1.073 -0.031 -0.784 -0.044 0.353 0.098 RESID 458 (C): -3.817 0.220 0.156 -3.192 -0.111 0.519 RESID 459 (D): -4.565 -0.506 0.319 2.745 -2.384 0.300 RESID 460 (N): 0.685 0.108 -1.418 -1.536 0.129 0.002 RESID 461 (L): -0.833 -0.524 -1.142 0.976 1.534 -0.507 RESID 462 (L): 1.733 0.229 1.828 -1.139 -0.155 -0.037 RESID 463 (S): -1.021 0.067 -0.525 -1.252 -0.576 0.265 RESID 464 (S): 2.322 0.437 -0.732 0.480 0.881 -0.033 RESID 465 (Q): 4.117 -0.293 ----- -0.450 0.566 0.668 RESID 466 (P): ----- -1.406 0.665 -0.937 -0.369 ----- RESID 467 (F): 1.567 -0.359 -0.375 -0.490 0.702 -0.253 DATA CS_STAT_INFO N RMS: 2.841 ppm Count: 103 Average Difference: 0.250 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 123 Average Difference: 0.216 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.353 ppm Count: 104 Average Difference: 0.041 +/- 1.358 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 115 Average Difference: -0.144 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 108 Average Difference: -0.075 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 103 Average Difference: -0.109 +/- 0.461 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.571 -0.048 RESID 352 (H): C 175.278 175.278 176.387 -1.109 RESID 352 (H): CA 56.560 56.560 56.570 -0.010 RESID 352 (H): CB 30.832 30.832 30.941 -0.109 RESID 353 (M): N 121.809 121.809 119.260 2.549 RESID 353 (M): HA 3.712 3.712 4.356 -0.644 RESID 353 (M): CA 55.533 55.533 57.022 -1.489 RESID 353 (M): CB 32.769 32.769 33.237 -0.468 RESID 353 (M): H 8.237 8.237 8.354 -0.117 RESID 354 (M): HA 4.566 4.566 4.755 -0.189 RESID 354 (M): C 176.111 176.111 173.702 2.409 RESID 354 (M): CA 55.274 55.274 54.180 1.094 RESID 354 (M): CB 32.729 32.729 34.324 -1.595 RESID 355 (S): N 118.671 118.671 114.627 4.044 RESID 355 (S): HA 4.464 4.464 4.644 -0.180 RESID 355 (S): C 173.575 173.575 173.583 -0.008 RESID 355 (S): CA 58.925 58.925 58.619 0.306 RESID 355 (S): CB 64.029 64.029 63.456 0.573 RESID 355 (S): H 8.302 8.302 8.525 -0.223 RESID 356 (T): N 115.456 115.456 113.033 2.423 RESID 356 (T): HA 4.834 4.834 5.246 -0.412 RESID 356 (T): C 173.087 173.087 173.354 -0.267 RESID 356 (T): CA 60.303 60.303 60.555 -0.252 RESID 356 (T): CB 72.009 72.009 71.560 0.449 RESID 356 (T): H 8.011 8.011 8.120 -0.109 RESID 357 (V): N 117.923 117.923 119.346 -1.423 RESID 357 (V): HA 4.481 4.481 4.563 -0.082 RESID 357 (V): C 171.401 171.401 173.656 -2.255 RESID 357 (V): CA 60.284 60.284 60.190 0.094 RESID 357 (V): CB 35.849 35.849 35.819 0.030 RESID 357 (V): H 8.562 8.562 8.663 -0.101 RESID 358 (C): N 125.284 125.284 119.493 5.791 RESID 358 (C): HA 4.976 4.976 5.106 -0.130 RESID 358 (C): C 172.572 172.572 173.334 -0.762 RESID 358 (C): CA 57.114 57.114 56.700 0.414 RESID 358 (C): CB 29.140 29.140 29.861 -0.721 RESID 358 (C): H 7.865 7.865 8.730 -0.865 RESID 359 (V): N 125.792 125.792 118.034 7.758 RESID 359 (V): HA 4.355 4.355 4.592 -0.237 RESID 359 (V): C 173.812 173.812 174.045 -0.233 RESID 359 (V): CA 60.846 60.846 59.290 1.556 RESID 359 (V): CB 35.405 35.405 34.637 0.768 RESID 359 (V): H 8.481 8.481 8.331 0.150 RESID 360 (Y): N 127.355 127.355 120.985 6.370 RESID 360 (Y): HA 4.629 4.629 4.815 -0.186 RESID 360 (Y): C 174.724 174.724 175.779 -1.055 RESID 360 (Y): CA 58.565 58.565 56.233 2.332 RESID 360 (Y): CB 40.074 40.074 38.731 1.343 RESID 360 (Y): H 9.475 9.475 8.453 1.022 RESID 361 (V): N 120.276 120.276 125.905 -5.629 RESID 361 (V): HA 4.631 4.631 4.208 0.423 RESID 361 (V): C 175.388 175.388 176.275 -0.887 RESID 361 (V): CA 60.913 60.913 63.170 -2.257 RESID 361 (V): CB 34.079 34.079 30.785 3.294 RESID 361 (V): H 7.988 7.988 7.907 0.081 RESID 362 (N): N 126.964 126.964 128.013 -1.049 RESID 362 (N): HA 4.017 4.017 4.938 -0.921 RESID 362 (N): C 175.159 175.159 176.086 -0.927 RESID 362 (N): CA 51.243 51.243 51.088 0.155 RESID 362 (N): CB 36.264 36.264 37.964 -1.700 RESID 362 (N): H 9.161 9.161 8.296 0.865 RESID 363 (K): N 123.352 123.352 125.090 -1.738 RESID 363 (K): HA 3.870 3.870 4.097 -0.227 RESID 363 (K): C 176.047 176.047 177.099 -1.052 RESID 363 (K): CA 57.107 57.107 58.629 -1.522 RESID 363 (K): CB 31.373 31.373 31.709 -0.337 RESID 363 (K): H 8.314 8.314 7.967 0.347 RESID 364 (H): N 116.075 116.075 117.690 -1.615 RESID 364 (H): HA 4.689 4.689 4.465 0.224 RESID 364 (H): C 174.715 174.715 176.127 -1.412 RESID 364 (H): CA 55.012 55.012 57.486 -2.474 RESID 364 (H): CB 29.891 29.891 30.005 -0.114 RESID 364 (H): H 7.570 7.570 7.812 -0.242 RESID 365 (G): N 108.156 108.156 108.586 -0.430 RESID 365 (G): C 182.453 182.453 174.072 8.381 RESID 365 (G): CA 44.529 44.529 45.569 -1.040 RESID 365 (G): H 6.994 6.994 7.647 -0.653 RESID 366 (N): N 116.480 116.480 115.989 0.491 RESID 366 (N): HA 4.346 4.346 4.191 0.155 RESID 366 (N): C 175.230 175.230 173.614 1.616 RESID 366 (N): CA 52.012 52.012 51.265 0.747 RESID 366 (N): CB 38.691 38.691 40.502 -1.811 RESID 366 (N): H 7.784 7.784 7.502 0.282 RESID 367 (F): N 122.388 122.388 119.352 3.036 RESID 367 (F): HA 4.516 4.516 4.521 -0.005 RESID 367 (F): C 175.900 175.900 175.758 0.142 RESID 367 (F): CA 56.533 56.533 59.176 -2.643 RESID 367 (F): CB 38.597 38.597 39.636 -1.039 RESID 367 (F): H 8.008 8.008 7.824 0.184 RESID 368 (G): N 104.827 104.827 104.480 0.347 RESID 368 (G): CA 45.856 45.856 45.639 0.217 RESID 368 (G): H 7.876 7.876 7.791 0.085 RESID 369 (P): HA 4.287 4.287 4.670 -0.383 RESID 369 (P): C 177.708 177.708 176.687 1.021 RESID 369 (P): CA 63.706 63.706 63.236 0.470 RESID 369 (P): CB 32.371 32.371 31.368 1.003 RESID 370 (H): N 115.028 115.028 117.279 -2.251 RESID 370 (H): HA 4.824 4.824 4.484 0.340 RESID 370 (H): C 176.449 176.449 174.791 1.658 RESID 370 (H): CA 56.534 56.534 59.391 -2.857 RESID 370 (H): CB 32.481 32.481 30.407 2.074 RESID 370 (H): H 9.004 9.004 7.596 1.408 RESID 371 (L): N 118.831 118.831 117.622 1.209 RESID 371 (L): HA 4.600 4.600 4.519 0.081 RESID 371 (L): C 174.200 174.200 175.351 -1.151 RESID 371 (L): CA 53.438 53.438 53.452 -0.014 RESID 371 (L): CB 44.013 44.013 43.577 0.436 RESID 371 (L): H 6.418 6.418 7.545 -1.127 RESID 372 (D): N 121.305 121.305 123.129 -1.824 RESID 372 (D): HA 4.542 4.542 4.716 -0.174 RESID 372 (D): CA 50.994 50.994 52.203 -1.209 RESID 372 (D): CB 42.051 42.051 43.264 -1.214 RESID 372 (D): H 8.647 8.647 8.175 0.472 RESID 373 (P): HA 3.676 3.676 3.941 -0.265 RESID 373 (P): C 178.307 178.307 178.290 0.017 RESID 373 (P): CA 65.051 65.051 64.897 0.154 RESID 373 (P): CB 32.584 32.584 31.467 1.117 RESID 374 (K): N 114.433 114.433 118.438 -4.005 RESID 374 (K): HA 3.876 3.876 4.085 -0.209 RESID 374 (K): C 179.536 179.536 179.270 0.266 RESID 374 (K): CA 58.895 58.895 58.761 0.134 RESID 374 (K): CB 31.988 31.988 31.988 -0.000 RESID 374 (K): H 7.822 7.822 7.675 0.147 RESID 375 (R): N 116.776 116.776 119.396 -2.620 RESID 375 (R): HA 4.071 4.071 4.088 -0.017 RESID 375 (R): C 179.533 179.533 178.651 0.882 RESID 375 (R): CA 58.171 58.171 58.875 -0.704 RESID 375 (R): CB 30.703 30.703 30.086 0.617 RESID 375 (R): H 6.934 6.934 7.743 -0.809 RESID 376 (I): N 122.312 122.312 117.520 4.792 RESID 376 (I): HA 3.608 3.608 4.009 -0.401 RESID 376 (I): C 178.165 178.165 177.837 0.328 RESID 376 (I): CA 62.301 62.301 63.309 -1.008 RESID 376 (I): CB 35.290 35.290 37.291 -2.001 RESID 376 (I): H 7.859 7.859 7.860 -0.001 RESID 377 (Q): N 113.627 113.627 117.474 -3.847 RESID 377 (Q): HA 3.675 3.675 4.300 -0.625 RESID 377 (Q): C 176.527 176.527 177.910 -1.383 RESID 377 (Q): CA 58.008 58.008 57.915 0.093 RESID 377 (Q): CB 28.114 28.114 28.328 -0.214 RESID 377 (Q): H 7.436 7.436 7.613 -0.177 RESID 378 (Q): N 113.878 113.878 116.925 -3.047 RESID 378 (Q): HA 4.151 4.151 4.248 -0.097 RESID 378 (Q): C 176.485 176.485 176.250 0.235 RESID 378 (Q): CA 55.275 55.275 55.449 -0.174 RESID 378 (Q): CB 29.305 29.305 28.380 0.926 RESID 378 (Q): H 6.911 6.911 7.381 -0.470 RESID 379 (L): N 120.809 120.809 121.327 -0.518 RESID 379 (L): HA 4.209 4.209 4.356 -0.147 RESID 379 (L): CA 54.029 54.029 53.829 0.200 RESID 379 (L): CB 40.701 40.701 40.849 -0.148 RESID 379 (L): H 7.368 7.368 7.200 0.168 RESID 380 (P): HA 4.202 4.202 4.300 -0.098 RESID 380 (P): C 173.563 173.563 175.716 -2.153 RESID 380 (P): CA 62.226 62.226 62.620 -0.394 RESID 380 (P): CB 31.809 31.809 32.151 -0.342 RESID 381 (D): N 114.823 114.823 117.069 -2.246 RESID 381 (D): HA 4.226 4.226 4.431 -0.205 RESID 381 (D): C 176.275 176.275 175.788 0.487 RESID 381 (D): CA 56.506 56.506 55.171 1.335 RESID 381 (D): CB 41.676 41.676 41.517 0.159 RESID 381 (D): H 7.938 7.938 8.311 -0.373 RESID 382 (H): N 109.071 109.071 110.887 -1.816 RESID 382 (H): HA 5.004 5.004 4.999 0.005 RESID 382 (H): C 171.825 171.825 173.388 -1.563 RESID 382 (H): CA 54.485 54.485 54.489 -0.004 RESID 382 (H): CB 31.499 31.499 31.225 0.274 RESID 382 (H): H 6.907 6.907 7.008 -0.101 RESID 383 (F): N 118.808 118.808 118.870 -0.062 RESID 383 (F): HA 4.416 4.416 4.814 -0.398 RESID 383 (F): C 174.826 174.826 175.641 -0.815 RESID 383 (F): CA 56.869 56.869 57.966 -1.097 RESID 383 (F): CB 42.487 42.487 42.563 -0.076 RESID 383 (F): H 9.270 9.270 8.526 0.744 RESID 384 (G): N 109.983 109.983 109.419 0.564 RESID 384 (G): CA 43.554 43.554 44.467 -0.913 RESID 384 (G): H 8.620 8.620 8.584 0.036 RESID 385 (P): HA 4.793 4.793 4.906 -0.113 RESID 385 (P): C 176.664 176.664 176.228 0.436 RESID 385 (P): CA 60.975 60.975 62.485 -1.510 RESID 385 (P): CB 34.365 34.365 32.380 1.985 RESID 386 (G): N 111.540 111.540 111.482 0.058 RESID 386 (G): CA 45.305 45.305 44.627 0.678 RESID 386 (G): H 8.149 8.149 8.271 -0.122 RESID 387 (P): HA 4.560 4.560 4.651 -0.091 RESID 387 (P): C 178.960 178.960 177.577 1.383 RESID 387 (P): CA 62.677 62.677 62.398 0.279 RESID 387 (P): CB 32.718 32.718 32.209 0.509 RESID 388 (V): N 120.620 120.620 124.303 -3.683 RESID 388 (V): HA 3.408 3.408 3.561 -0.153 RESID 388 (V): C 174.968 174.968 176.701 -1.733 RESID 388 (V): CA 66.130 66.130 66.552 -0.422 RESID 388 (V): CB 31.487 31.487 32.243 -0.756 RESID 388 (V): H 8.199 8.199 8.271 -0.072 RESID 389 (N): N 115.337 115.337 115.357 -0.020 RESID 389 (N): HA 3.999 3.999 4.351 -0.352 RESID 389 (N): C 175.824 175.824 176.912 -1.088 RESID 389 (N): CA 57.233 57.233 55.867 1.366 RESID 389 (N): CB 37.039 37.039 37.678 -0.639 RESID 389 (N): H 8.482 8.482 8.595 -0.113 RESID 390 (V): N 120.067 120.067 121.393 -1.326 RESID 390 (V): HA 3.369 3.369 3.884 -0.515 RESID 390 (V): C 177.214 177.214 177.944 -0.730 RESID 390 (V): CA 65.722 65.722 65.501 0.221 RESID 390 (V): CB 32.628 32.628 31.999 0.629 RESID 390 (V): H 6.572 6.572 7.448 -0.876 RESID 391 (V): N 119.134 119.134 119.354 -0.220 RESID 391 (V): HA 3.194 3.194 3.448 -0.254 RESID 391 (V): C 177.129 177.129 178.001 -0.872 RESID 391 (V): CA 67.411 67.411 66.287 1.124 RESID 391 (V): CB 31.914 31.914 31.334 0.580 RESID 391 (V): H 7.999 7.999 7.962 0.037 RESID 392 (L): N 117.128 117.128 116.369 0.759 RESID 392 (L): HA 3.678 3.678 4.162 -0.484 RESID 392 (L): C 177.318 177.318 177.845 -0.527 RESID 392 (L): CA 58.536 58.536 57.944 0.592 RESID 392 (L): CB 41.671 41.671 40.935 0.736 RESID 392 (L): H 8.138 8.138 7.359 0.779 RESID 393 (R): N 116.738 116.738 120.046 -3.308 RESID 393 (R): HA 3.407 3.407 3.946 -0.539 RESID 393 (R): C 177.184 177.184 178.261 -1.077 RESID 393 (R): CA 59.816 59.816 58.873 0.943 RESID 393 (R): CB 28.695 28.695 29.515 -0.820 RESID 393 (R): H 7.198 7.198 7.322 -0.124 RESID 394 (R): N 115.560 115.560 118.098 -2.538 RESID 394 (R): HA 3.728 3.728 3.898 -0.170 RESID 394 (R): C 179.665 179.665 178.110 1.555 RESID 394 (R): CA 59.877 59.877 57.356 2.521 RESID 394 (R): CB 30.526 30.526 28.729 1.797 RESID 394 (R): H 8.108 8.108 8.036 0.072 RESID 395 (I): N 119.091 119.091 119.835 -0.744 RESID 395 (I): HA 2.757 2.757 4.008 -1.251 RESID 395 (I): C 177.187 177.187 177.938 -0.751 RESID 395 (I): CA 64.340 64.340 63.179 1.161 RESID 395 (I): CB 38.192 38.192 37.291 0.901 RESID 395 (I): H 8.059 8.059 7.172 0.887 RESID 396 (V): N 121.155 121.155 120.139 1.016 RESID 396 (V): HA 3.194 3.194 3.737 -0.543 RESID 396 (V): C 177.735 177.735 178.340 -0.605 RESID 396 (V): CA 67.929 67.929 67.102 0.827 RESID 396 (V): CB 31.160 31.160 31.393 -0.234 RESID 396 (V): H 8.226 8.226 7.691 0.535 RESID 397 (Q): N 118.553 118.553 117.787 0.766 RESID 397 (Q): HA 3.723 3.723 4.167 -0.444 RESID 397 (Q): C 177.242 177.242 178.161 -0.919 RESID 397 (Q): CA 58.448 58.448 58.566 -0.118 RESID 397 (Q): CB 29.590 29.590 28.138 1.452 RESID 397 (Q): H 8.748 8.748 8.490 0.258 RESID 398 (A): N 119.896 119.896 123.584 -3.688 RESID 398 (A): HA 4.215 4.215 4.169 0.046 RESID 398 (A): C 180.149 180.149 179.459 0.690 RESID 398 (A): CA 55.379 55.379 54.836 0.543 RESID 398 (A): CB 18.061 18.061 18.327 -0.266 RESID 398 (A): H 7.853 7.853 7.619 0.234 RESID 399 (C): N 116.259 116.259 117.206 -0.947 RESID 399 (C): HA 3.772 3.772 4.207 -0.435 RESID 399 (C): C 176.862 176.862 177.072 -0.210 RESID 399 (C): CA 65.964 65.964 63.308 2.656 RESID 399 (C): CB 27.177 27.177 26.920 0.257 RESID 399 (C): H 8.032 8.032 8.020 0.012 RESID 400 (V): N 118.686 118.686 119.305 -0.619 RESID 400 (V): HA 3.362 3.362 3.852 -0.490 RESID 400 (V): C 178.997 178.997 177.920 1.077 RESID 400 (V): CA 67.531 67.531 67.612 -0.081 RESID 400 (V): CB 31.630 31.630 31.619 0.011 RESID 400 (V): H 8.009 8.009 8.183 -0.174 RESID 401 (D): N 120.816 120.816 119.291 1.525 RESID 401 (D): HA 4.417 4.417 4.523 -0.106 RESID 401 (D): C 177.829 177.829 177.892 -0.063 RESID 401 (D): CA 57.033 57.033 57.360 -0.327 RESID 401 (D): CB 40.100 40.100 41.392 -1.292 RESID 401 (D): H 8.879 8.879 7.936 0.943 RESID 402 (C): N 116.191 116.191 118.456 -2.265 RESID 402 (C): HA 4.212 4.212 4.447 -0.235 RESID 402 (C): C 172.782 172.782 174.844 -2.062 RESID 402 (C): CA 60.279 60.279 59.492 0.787 RESID 402 (C): CB 28.407 28.407 26.777 1.630 RESID 402 (C): H 7.713 7.713 7.669 0.044 RESID 403 (A): N 123.018 123.018 123.207 -0.189 RESID 403 (A): HA 4.282 4.282 4.346 -0.064 RESID 403 (A): C 178.085 178.085 176.053 2.032 RESID 403 (A): CA 53.100 53.100 51.989 1.111 RESID 403 (A): CB 20.886 20.886 19.761 1.125 RESID 403 (A): H 7.418 7.418 7.350 0.068 RESID 404 (L): N 122.923 122.923 121.159 1.764 RESID 404 (L): HA 4.082 4.082 4.511 -0.429 RESID 404 (L): CA 57.824 57.824 54.658 3.166 RESID 404 (L): CB 42.154 42.154 42.334 -0.180 RESID 404 (L): H 8.120 8.120 7.866 0.254 RESID 405 (E): HA 4.563 4.563 4.000 0.563 RESID 405 (E): C 175.383 175.383 176.919 -1.536 RESID 405 (E): CA 54.539 54.539 56.808 -2.269 RESID 405 (E): CB 30.486 30.486 29.789 0.697 RESID 406 (T): N 123.081 123.081 116.099 6.982 RESID 406 (T): HA 3.413 3.413 4.069 -0.656 RESID 406 (T): C 174.765 174.765 175.987 -1.222 RESID 406 (T): CA 67.890 67.890 66.165 1.725 RESID 406 (T): CB 69.280 69.280 68.731 0.549 RESID 406 (T): H 8.453 8.453 8.757 -0.304 RESID 407 (K): N 117.773 117.773 120.662 -2.889 RESID 407 (K): HA 2.393 2.393 4.292 -1.899 RESID 407 (K): C 178.064 178.064 178.616 -0.552 RESID 407 (K): CA 59.647 59.647 59.306 0.341 RESID 407 (K): CB 32.572 32.572 31.625 0.946 RESID 407 (K): H 8.608 8.608 8.567 0.041 RESID 408 (T): N 115.442 115.442 116.825 -1.383 RESID 408 (T): HA 3.428 3.428 4.152 -0.724 RESID 408 (T): C 175.430 175.430 176.227 -0.797 RESID 408 (T): CA 65.482 65.482 66.242 -0.760 RESID 408 (T): CB 68.195 68.195 68.975 -0.780 RESID 408 (T): H 7.126 7.126 7.819 -0.693 RESID 409 (V): N 119.264 119.264 120.749 -1.485 RESID 409 (V): HA 3.366 3.366 4.193 -0.827 RESID 409 (V): C 177.013 177.013 178.022 -1.009 RESID 409 (V): CA 66.921 66.921 66.097 0.824 RESID 409 (V): CB 32.150 32.150 31.709 0.441 RESID 409 (V): H 6.636 6.636 7.551 -0.915 RESID 410 (F): N 118.326 118.326 121.515 -3.189 RESID 410 (F): HA 3.837 3.837 4.628 -0.791 RESID 410 (F): C 177.325 177.325 177.025 0.300 RESID 410 (F): CA 61.442 61.442 60.078 1.365 RESID 410 (F): CB 40.078 40.078 39.123 0.955 RESID 410 (F): H 8.350 8.350 8.855 -0.505 RESID 411 (G): N 102.220 102.220 106.926 -4.706 RESID 411 (G): C 174.461 174.461 175.072 -0.611 RESID 411 (G): CA 45.957 45.957 46.851 -0.894 RESID 411 (G): H 7.338 7.338 7.923 -0.585 RESID 412 (Y): N 117.518 117.518 118.285 -0.767 RESID 412 (Y): HA 4.362 4.362 4.477 -0.115 RESID 412 (Y): C 176.330 176.330 175.239 1.091 RESID 412 (Y): CA 59.354 59.354 58.630 0.724 RESID 412 (Y): CB 37.731 37.731 39.321 -1.589 RESID 412 (Y): H 7.304 7.304 7.445 -0.141 RESID 413 (L): N 121.224 121.224 115.779 5.445 RESID 413 (L): HA 4.244 4.244 4.668 -0.424 RESID 413 (L): C 175.509 175.509 174.965 0.544 RESID 413 (L): CA 53.918 53.918 53.538 0.381 RESID 413 (L): CB 41.568 41.568 44.075 -2.507 RESID 413 (L): H 7.332 7.332 7.431 -0.099 RESID 414 (K): N 124.753 124.753 120.927 3.826 RESID 414 (K): HA 4.492 4.492 4.566 -0.074 RESID 414 (K): CA 53.283 53.283 52.717 0.566 RESID 414 (K): CB 32.657 32.657 33.303 -0.646 RESID 414 (K): H 8.571 8.571 8.374 0.197 RESID 415 (P): HA 4.293 4.293 4.545 -0.252 RESID 415 (P): C 175.988 175.988 175.692 0.296 RESID 415 (P): CA 63.828 63.828 62.937 0.891 RESID 415 (P): CB 32.447 32.447 32.188 0.259 RESID 416 (D): N 122.538 122.538 121.981 0.557 RESID 416 (D): HA 4.593 4.593 4.706 -0.113 RESID 416 (D): C 175.522 175.522 175.166 0.356 RESID 416 (D): CA 53.044 53.044 53.766 -0.722 RESID 416 (D): CB 43.178 43.178 43.934 -0.756 RESID 416 (D): H 8.134 8.134 8.387 -0.253 RESID 417 (N): N 120.148 120.148 121.659 -1.511 RESID 417 (N): HA 4.706 4.706 4.731 -0.025 RESID 417 (N): C 175.776 175.776 175.362 0.414 RESID 417 (N): CA 53.105 53.105 52.901 0.204 RESID 417 (N): CB 38.952 38.952 37.581 1.371 RESID 417 (N): H 8.985 8.985 8.807 0.178 RESID 418 (R): N 118.912 118.912 121.937 -3.025 RESID 418 (R): HA 4.297 4.297 4.486 -0.189 RESID 418 (R): C 176.089 176.089 176.751 -0.662 RESID 418 (R): CA 56.233 56.233 54.584 1.649 RESID 418 (R): CB 31.657 31.657 30.410 1.246 RESID 418 (R): H 7.893 7.893 8.063 -0.170 RESID 419 (G): N 108.419 108.419 105.900 2.519 RESID 419 (G): C 174.846 174.846 174.441 0.405 RESID 419 (G): CA 45.932 45.932 45.227 0.705 RESID 419 (G): H 8.309 8.309 8.137 0.172 RESID 420 (G): N 108.971 108.971 108.697 0.274 RESID 420 (G): C 172.732 172.732 173.954 -1.222 RESID 420 (G): CA 43.680 43.680 44.921 -1.241 RESID 420 (G): H 8.015 8.015 7.930 0.085 RESID 421 (E): N 116.748 116.748 120.746 -3.998 RESID 421 (E): HA 3.829 3.829 4.456 -0.627 RESID 421 (E): C 175.535 175.535 175.295 0.240 RESID 421 (E): CA 55.873 55.873 54.885 0.988 RESID 421 (E): CB 31.224 31.224 30.590 0.634 RESID 421 (E): H 8.377 8.377 8.075 0.302 RESID 422 (V): N 119.246 119.246 120.057 -0.811 RESID 422 (V): HA 4.478 4.478 4.880 -0.402 RESID 422 (V): C 175.544 175.544 174.310 1.234 RESID 422 (V): CA 62.417 62.417 61.246 1.171 RESID 422 (V): CB 33.760 33.760 34.486 -0.726 RESID 422 (V): H 8.257 8.257 8.307 -0.050 RESID 423 (I): N 127.788 127.788 128.508 -0.720 RESID 423 (I): HA 4.316 4.316 4.525 -0.209 RESID 423 (I): C 175.218 175.218 174.827 0.391 RESID 423 (I): CA 57.203 57.203 58.414 -1.211 RESID 423 (I): CB 37.669 37.669 40.936 -3.267 RESID 423 (I): H 8.924 8.924 8.356 0.568 RESID 424 (T): N 117.789 117.789 116.584 1.205 RESID 424 (T): HA 5.574 5.574 4.953 0.621 RESID 424 (T): C 173.765 173.765 173.583 0.182 RESID 424 (T): CA 59.692 59.692 60.085 -0.393 RESID 424 (T): CB 72.495 72.495 70.303 2.192 RESID 424 (T): H 8.920 8.920 8.415 0.505 RESID 425 (A): N 122.011 122.011 127.751 -5.740 RESID 425 (A): HA 4.399 4.399 4.717 -0.318 RESID 425 (A): C 175.323 175.323 175.943 -0.620 RESID 425 (A): CA 51.602 51.602 50.967 0.635 RESID 425 (A): CB 23.187 23.187 21.374 1.813 RESID 425 (A): H 8.481 8.481 8.399 0.082 RESID 426 (S): N 117.354 117.354 122.335 -4.981 RESID 426 (S): HA 5.205 5.205 4.876 0.329 RESID 426 (S): C 173.809 173.809 173.585 0.224 RESID 426 (S): CA 56.733 56.733 58.477 -1.744 RESID 426 (S): CB 63.905 63.905 62.427 1.478 RESID 426 (S): H 8.928 8.928 8.788 0.140 RESID 427 (F): N 118.541 118.541 127.216 -8.675 RESID 427 (F): HA 4.682 4.682 4.608 0.074 RESID 427 (F): C 175.190 175.190 174.628 0.562 RESID 427 (F): CA 57.193 57.193 57.244 -0.051 RESID 427 (F): CB 39.421 39.421 42.043 -2.622 RESID 427 (F): H 8.070 8.070 8.466 -0.396 RESID 428 (D): N 119.471 119.471 128.549 -9.078 RESID 428 (D): HA 4.300 4.300 4.056 0.244 RESID 428 (D): C 175.894 175.894 176.388 -0.494 RESID 428 (D): CA 55.753 55.753 54.401 1.352 RESID 428 (D): CB 39.298 39.298 39.763 -0.465 RESID 428 (D): H 9.523 9.523 8.796 0.727 RESID 429 (G): N 104.321 104.321 104.927 -0.606 RESID 429 (G): C 173.634 173.634 174.088 -0.454 RESID 429 (G): CA 45.734 45.734 44.984 0.750 RESID 429 (G): H 8.528 8.528 8.469 0.059 RESID 430 (E): N 118.392 118.392 118.985 -0.593 RESID 430 (E): HA 4.457 4.457 4.685 -0.228 RESID 430 (E): C 174.108 174.108 174.801 -0.693 RESID 430 (E): CA 54.264 54.264 54.492 -0.228 RESID 430 (E): CB 34.191 34.191 32.166 2.025 RESID 430 (E): H 7.376 7.376 7.616 -0.240 RESID 431 (T): N 116.177 116.177 115.748 0.429 RESID 431 (T): HA 4.285 4.285 4.916 -0.631 RESID 431 (T): C 173.086 173.086 173.534 -0.448 RESID 431 (T): CA 62.344 62.344 61.316 1.028 RESID 431 (T): CB 69.472 69.472 69.208 0.264 RESID 431 (T): H 8.245 8.245 8.373 -0.128 RESID 432 (H): N 126.549 126.549 127.758 -1.209 RESID 432 (H): HA 4.483 4.483 4.708 -0.225 RESID 432 (H): C 173.522 173.522 174.083 -0.561 RESID 432 (H): CA 54.649 54.649 55.131 -0.482 RESID 432 (H): CB 32.778 32.778 31.221 1.556 RESID 432 (H): H 8.786 8.786 8.961 -0.175 RESID 433 (S): N 115.502 115.502 122.077 -6.575 RESID 433 (S): HA 5.766 5.766 5.365 0.401 RESID 433 (S): C 173.435 173.435 173.561 -0.126 RESID 433 (S): CA 57.375 57.375 56.622 0.753 RESID 433 (S): CB 66.281 66.281 64.172 2.109 RESID 433 (S): H 8.630 8.630 8.286 0.344 RESID 434 (I): N 121.303 121.303 118.340 2.963 RESID 434 (I): HA 4.510 4.510 4.697 -0.187 RESID 434 (I): C 173.238 173.238 174.210 -0.972 RESID 434 (I): CA 59.345 59.345 58.916 0.429 RESID 434 (I): CB 43.489 43.489 41.763 1.726 RESID 434 (I): H 9.067 9.067 8.890 0.177 RESID 435 (Q): N 119.719 119.719 118.603 1.116 RESID 435 (Q): HA 4.764 4.764 5.080 -0.316 RESID 435 (Q): C 176.584 176.584 175.325 1.259 RESID 435 (Q): CA 54.171 54.171 54.266 -0.095 RESID 435 (Q): CB 30.372 30.372 31.801 -1.429 RESID 435 (Q): H 8.135 8.135 8.377 -0.242 RESID 436 (L): N 121.731 121.731 122.793 -1.062 RESID 436 (L): HA 4.161 4.161 4.850 -0.689 RESID 436 (L): CA 52.717 52.717 51.583 1.134 RESID 436 (L): CB 40.260 40.260 43.188 -2.929 RESID 436 (L): H 8.756 8.756 8.379 0.377 RESID 437 (P): HA 4.472 4.472 4.619 -0.147 RESID 437 (P): CA 61.389 61.389 61.464 -0.075 RESID 437 (P): CB 30.180 30.180 31.271 -1.091 RESID 438 (P): HA 4.117 4.117 4.401 -0.284 RESID 438 (P): C 176.051 176.051 175.770 0.281 RESID 438 (P): CA 62.915 62.915 62.423 0.492 RESID 438 (P): CB 30.753 30.753 32.262 -1.509 RESID 439 (V): N 121.526 121.526 116.864 4.662 RESID 439 (V): HA 3.931 3.931 4.421 -0.490 RESID 439 (V): CA 61.197 61.197 59.397 1.800 RESID 439 (V): CB 34.106 34.106 35.738 -1.632 RESID 439 (V): H 7.940 7.940 7.590 0.350 RESID 440 (N): HA 4.788 4.788 4.793 -0.005 RESID 440 (N): C 174.227 174.227 173.944 0.283 RESID 440 (N): CA 52.810 52.810 52.848 -0.038 RESID 440 (N): CB 40.085 40.085 39.237 0.848 RESID 441 (S): N 111.640 111.640 114.024 -2.384 RESID 441 (S): HA 4.811 4.811 4.895 -0.084 RESID 441 (S): C 173.989 173.989 174.637 -0.648 RESID 441 (S): CA 56.309 56.309 55.885 0.424 RESID 441 (S): CB 66.096 66.096 65.285 0.811 RESID 441 (S): H 7.356 7.356 7.790 -0.434 RESID 442 (A): N 126.621 126.621 128.804 -2.183 RESID 442 (A): HA 3.750 3.750 4.351 -0.601 RESID 442 (A): C 178.819 178.819 179.146 -0.327 RESID 442 (A): CA 55.781 55.781 54.661 1.120 RESID 442 (A): CB 17.984 17.984 18.749 -0.765 RESID 442 (A): H 9.007 9.007 9.021 -0.014 RESID 443 (S): N 112.044 112.044 114.774 -2.730 RESID 443 (S): HA 4.024 4.024 4.276 -0.252 RESID 443 (S): C 177.346 177.346 176.175 1.171 RESID 443 (S): CA 61.536 61.536 60.693 0.843 RESID 443 (S): CB 61.888 61.888 63.290 -1.402 RESID 443 (S): H 8.535 8.535 7.879 0.656 RESID 444 (F): N 121.807 121.807 122.266 -0.459 RESID 444 (F): HA 4.197 4.197 4.464 -0.267 RESID 444 (F): C 177.999 177.999 176.302 1.697 RESID 444 (F): CA 61.065 61.065 59.195 1.870 RESID 444 (F): CB 39.127 39.127 39.479 -0.352 RESID 444 (F): H 7.765 7.765 7.761 0.004 RESID 445 (A): N 121.823 121.823 123.933 -2.110 RESID 445 (A): HA 3.808 3.808 4.015 -0.207 RESID 445 (A): C 178.449 178.449 179.172 -0.723 RESID 445 (A): CA 55.452 55.452 55.326 0.126 RESID 445 (A): CB 18.226 18.226 18.226 0.000 RESID 445 (A): H 7.819 7.819 7.813 0.006 RESID 446 (L): N 116.706 116.706 117.701 -0.995 RESID 446 (L): HA 3.948 3.948 4.008 -0.060 RESID 446 (L): C 179.665 179.665 179.140 0.525 RESID 446 (L): CA 57.702 57.702 57.300 0.402 RESID 446 (L): CB 40.517 40.517 41.468 -0.951 RESID 446 (L): H 8.349 8.349 7.676 0.673 RESID 447 (R): N 121.262 121.262 119.094 2.168 RESID 447 (R): HA 4.037 4.037 3.874 0.163 RESID 447 (R): C 178.344 178.344 178.632 -0.288 RESID 447 (R): CA 59.089 59.089 58.872 0.217 RESID 447 (R): CB 30.070 30.070 29.422 0.647 RESID 447 (R): H 7.861 7.861 7.497 0.364 RESID 448 (F): N 121.152 121.152 119.686 1.466 RESID 448 (F): HA 3.832 3.832 4.219 -0.387 RESID 448 (F): C 179.049 179.049 177.379 1.670 RESID 448 (F): CA 62.009 62.009 61.741 0.268 RESID 448 (F): CB 38.523 38.523 39.363 -0.840 RESID 448 (F): H 8.288 8.288 7.951 0.337 RESID 449 (L): N 119.715 119.715 115.523 4.192 RESID 449 (L): HA 3.995 3.995 4.674 -0.679 RESID 449 (L): C 178.491 178.491 178.684 -0.193 RESID 449 (L): CA 57.757 57.757 56.675 1.082 RESID 449 (L): CB 41.865 41.865 40.869 0.996 RESID 449 (L): H 8.304 8.304 7.696 0.608 RESID 450 (E): N 122.098 122.098 122.642 -0.544 RESID 450 (E): HA 3.943 3.943 3.974 -0.031 RESID 450 (E): C 179.460 179.460 178.748 0.712 RESID 450 (E): CA 59.762 59.762 60.464 -0.702 RESID 450 (E): CB 29.477 29.477 29.464 0.013 RESID 450 (E): H 8.488 8.488 8.253 0.235 RESID 451 (N): N 118.672 118.672 116.755 1.917 RESID 451 (N): HA 4.322 4.322 4.403 -0.081 RESID 451 (N): C 177.302 177.302 177.182 0.120 RESID 451 (N): CA 56.468 56.468 55.797 0.671 RESID 451 (N): CB 38.152 38.152 38.534 -0.382 RESID 451 (N): H 7.901 7.901 7.586 0.315 RESID 452 (F): N 123.458 123.458 121.202 2.256 RESID 452 (F): HA 4.230 4.230 4.204 0.026 RESID 452 (F): C 177.395 177.395 176.979 0.416 RESID 452 (F): CA 60.047 60.047 60.980 -0.932 RESID 452 (F): CB 39.763 39.763 39.082 0.681 RESID 452 (F): H 8.269 8.269 7.582 0.687 RESID 453 (C): N 115.813 115.813 117.453 -1.640 RESID 453 (C): HA 3.728 3.728 3.732 -0.004 RESID 453 (C): C 176.686 176.686 176.307 0.379 RESID 453 (C): CA 63.924 63.924 63.283 0.641 RESID 453 (C): CB 26.763 26.763 27.537 -0.773 RESID 453 (C): H 8.772 8.772 8.446 0.326 RESID 454 (H): N 118.967 118.967 119.846 -0.879 RESID 454 (H): HA 4.371 4.371 4.279 0.092 RESID 454 (H): C 179.794 179.794 176.929 2.865 RESID 454 (H): CA 59.346 59.346 59.885 -0.538 RESID 454 (H): CB 28.410 28.410 29.843 -1.433 RESID 454 (H): H 8.104 8.104 7.990 0.114 RESID 455 (S): N 119.235 119.235 115.337 3.898 RESID 455 (S): C 173.964 173.964 175.274 -1.310 RESID 455 (S): CB 62.099 62.099 62.886 -0.787 RESID 455 (S): H 8.061 8.061 7.577 0.484 RESID 456 (L): N 117.677 117.677 118.475 -0.798 RESID 456 (L): HA 3.668 3.668 3.781 -0.114 RESID 456 (L): C 175.180 175.180 176.355 -1.175 RESID 456 (L): CA 54.884 54.884 55.095 -0.211 RESID 456 (L): CB 42.982 42.982 41.626 1.356 RESID 456 (L): H 7.059 7.059 6.957 0.102 RESID 457 (Q): N 113.249 113.249 111.611 1.638 RESID 457 (Q): HA 3.794 3.794 3.870 -0.076 RESID 457 (Q): C 174.008 174.008 174.635 -0.627 RESID 457 (Q): CA 56.859 56.859 56.766 0.093 RESID 457 (Q): CB 26.526 26.526 26.259 0.267 RESID 457 (Q): H 7.571 7.571 7.536 0.035 RESID 458 (C): N 114.503 114.503 117.981 -3.478 RESID 458 (C): HA 4.775 4.775 4.464 0.311 RESID 458 (C): C 174.218 174.218 173.788 0.430 RESID 458 (C): CA 54.632 54.632 57.866 -3.234 RESID 458 (C): CB 28.596 28.596 29.285 -0.689 RESID 458 (C): H 8.131 8.131 7.511 0.620 RESID 459 (D): N 118.622 118.622 123.321 -4.699 RESID 459 (D): HA 4.212 4.212 4.711 -0.499 RESID 459 (D): C 175.727 175.727 174.852 0.875 RESID 459 (D): CA 56.014 56.014 53.039 2.975 RESID 459 (D): CB 41.918 41.918 44.255 -2.337 RESID 459 (D): H 8.280 8.280 8.088 0.192 RESID 460 (N): N 116.738 116.738 115.887 0.851 RESID 460 (N): HA 4.657 4.657 4.353 0.304 RESID 460 (N): C 173.921 173.921 175.478 -1.557 RESID 460 (N): CA 53.453 53.453 54.647 -1.194 RESID 460 (N): CB 38.186 38.186 37.901 0.285 RESID 460 (N): H 8.851 8.851 8.760 0.091 RESID 461 (L): N 118.177 118.177 119.662 -1.485 RESID 461 (L): HA 4.172 4.172 4.691 -0.519 RESID 461 (L): C 174.707 174.707 176.287 -1.580 RESID 461 (L): CA 57.495 57.495 56.560 0.935 RESID 461 (L): CB 44.484 44.484 42.553 1.931 RESID 461 (L): H 7.823 7.823 8.050 -0.227 RESID 462 (L): N 112.916 112.916 111.864 1.052 RESID 462 (L): HA 5.754 5.754 5.526 0.228 RESID 462 (L): C 177.350 177.350 175.733 1.617 RESID 462 (L): CA 52.335 52.335 53.046 -0.711 RESID 462 (L): CB 44.914 44.914 44.492 0.422 RESID 462 (L): H 7.537 7.537 7.472 0.065 RESID 463 (S): N 113.745 113.745 112.797 0.948 RESID 463 (S): HA 4.683 4.683 4.705 -0.022 RESID 463 (S): C 173.358 173.358 174.442 -1.084 RESID 463 (S): CA 56.643 56.643 58.210 -1.567 RESID 463 (S): CB 65.490 65.490 65.646 -0.156 RESID 463 (S): H 8.533 8.533 8.111 0.422 RESID 464 (S): N 120.184 120.184 121.242 -1.058 RESID 464 (S): HA 4.915 4.915 4.479 0.436 RESID 464 (S): C 173.149 173.149 174.260 -1.111 RESID 464 (S): CA 59.481 59.481 59.667 -0.186 RESID 464 (S): CB 63.716 63.716 63.438 0.278 RESID 464 (S): H 8.763 8.763 8.772 -0.009 RESID 465 (Q): N 121.923 121.923 120.476 1.447 RESID 465 (Q): HA 4.516 4.516 4.792 -0.276 RESID 465 (Q): CA 52.438 52.438 52.544 -0.106 RESID 465 (Q): CB 29.992 29.992 28.683 1.309 RESID 465 (Q): H 8.197 8.197 7.380 0.817 RESID 466 (P): HA 3.153 3.153 3.918 -0.765 RESID 466 (P): C 176.898 176.898 176.931 -0.033 RESID 466 (P): CA 62.110 62.110 62.700 -0.590 RESID 466 (P): CB 31.890 31.890 32.100 -0.210 RESID 467 (F): N 120.533 120.533 120.415 0.118 RESID 467 (F): HA 4.175 4.175 4.421 -0.246 RESID 467 (F): C 175.453 175.453 176.777 -1.324 RESID 467 (F): CA 58.881 58.881 58.364 0.517 RESID 467 (F): CB 39.737 39.737 38.437 1.300 RESID 467 (F): H 8.466 8.466 7.697 0.769 N HA C CA CB H RESID 353 (M): 2.549 -0.644 ----- -1.489 -0.468 -0.117 RESID 354 (M): ----- -0.189 2.409 1.094 -1.595 ----- RESID 355 (S): 4.044 -0.180 -0.008 0.306 0.573 -0.223 RESID 356 (T): 2.423 -0.412 -0.267 -0.252 0.449 -0.109 RESID 357 (V): -1.423 -0.082 -2.255 0.094 0.030 -0.101 RESID 358 (C): 5.791 -0.130 -0.762 0.414 -0.721 -0.865 RESID 359 (V): 7.758 -0.237 -0.233 1.556 0.768 0.150 RESID 360 (Y): 6.370 -0.186 -1.055 2.332 1.343 1.022 RESID 361 (V): -5.629 0.423 -0.887 -2.257 3.294 0.081 RESID 362 (N): -1.049 -0.921 -0.927 0.155 -1.700 0.865 RESID 363 (K): -1.738 -0.227 -1.052 -1.522 -0.337 0.347 RESID 364 (H): -1.615 0.224 -1.412 -2.474 -0.114 -0.242 RESID 365 (G): -0.430 ----- 8.381 -1.040 ----- -0.653 RESID 366 (N): 0.491 0.155 1.616 0.747 -1.811 0.282 RESID 367 (F): 3.036 -0.005 0.142 -2.643 -1.039 0.184 RESID 368 (G): 0.347 ----- ----- 0.217 ----- 0.085 RESID 369 (P): ----- -0.383 1.021 0.470 1.003 ----- RESID 370 (H): -2.251 0.340 1.658 -2.857 2.074 1.408 RESID 371 (L): 1.209 0.081 -1.151 -0.014 0.436 -1.127 RESID 372 (D): -1.824 -0.174 ----- -1.209 -1.214 0.472 RESID 373 (P): ----- -0.265 0.017 0.154 1.117 ----- RESID 374 (K): -4.005 -0.209 0.266 0.134 -0.000 0.147 RESID 375 (R): -2.620 -0.017 0.882 -0.704 0.617 -0.809 RESID 376 (I): 4.792 -0.401 0.328 -1.008 -2.001 -0.001 RESID 377 (Q): -3.847 -0.625 -1.383 0.093 -0.214 -0.177 RESID 378 (Q): -3.047 -0.097 0.235 -0.174 0.926 -0.470 RESID 379 (L): -0.518 -0.147 ----- 0.200 -0.148 0.168 RESID 380 (P): ----- -0.098 -2.153 -0.394 -0.342 ----- RESID 381 (D): -2.246 -0.205 0.487 1.335 0.159 -0.373 RESID 382 (H): -1.816 0.005 -1.563 -0.004 0.274 -0.101 RESID 383 (F): -0.062 -0.398 -0.815 -1.097 -0.076 0.744 RESID 384 (G): 0.564 ----- ----- -0.913 ----- 0.036 RESID 385 (P): ----- -0.113 0.436 -1.510 1.985 ----- RESID 386 (G): 0.058 ----- ----- 0.678 ----- -0.122 RESID 387 (P): ----- -0.091 1.383 0.279 0.509 ----- RESID 388 (V): -3.683 -0.153 -1.733 -0.422 -0.756 -0.072 RESID 389 (N): -0.020 -0.352 -1.088 1.366 -0.639 -0.113 RESID 390 (V): -1.326 -0.515 -0.730 0.221 0.629 -0.876 RESID 391 (V): -0.220 -0.254 -0.872 1.124 0.580 0.037 RESID 392 (L): 0.759 -0.484 -0.527 0.592 0.736 0.779 RESID 393 (R): -3.308 -0.539 -1.077 0.943 -0.820 -0.124 RESID 394 (R): -2.538 -0.170 1.555 2.521 1.797 0.072 RESID 395 (I): -0.744 -1.251 -0.751 1.161 0.901 0.887 RESID 396 (V): 1.016 -0.543 -0.605 0.827 -0.234 0.535 RESID 397 (Q): 0.766 -0.444 -0.919 -0.118 1.452 0.258 RESID 398 (A): -3.688 0.046 0.690 0.543 -0.266 0.234 RESID 399 (C): -0.947 -0.435 -0.210 2.656 0.257 0.012 RESID 400 (V): -0.619 -0.490 1.077 -0.081 0.011 -0.174 RESID 401 (D): 1.525 -0.106 -0.063 -0.327 -1.292 0.943 RESID 402 (C): -2.265 -0.235 -2.062 0.787 1.630 0.044 RESID 403 (A): -0.189 -0.064 2.032 1.111 1.125 0.068 RESID 404 (L): 1.764 -0.429 ----- 3.166 -0.180 0.254 RESID 405 (E): ----- 0.563 -1.536 -2.269 0.697 ----- RESID 406 (T): 6.982 -0.656 -1.222 1.725 0.549 -0.304 RESID 407 (K): -2.889 -1.899 -0.552 0.341 0.946 0.041 RESID 408 (T): -1.383 -0.724 -0.797 -0.760 -0.780 -0.693 RESID 409 (V): -1.485 -0.827 -1.009 0.824 0.441 -0.915 RESID 410 (F): -3.189 -0.791 0.300 1.365 0.955 -0.505 RESID 411 (G): -4.706 ----- -0.611 -0.894 ----- -0.585 RESID 412 (Y): -0.767 -0.115 1.091 0.724 -1.589 -0.141 RESID 413 (L): 5.445 -0.424 0.544 0.381 -2.507 -0.099 RESID 414 (K): 3.826 -0.074 ----- 0.566 -0.646 0.197 RESID 415 (P): ----- -0.252 0.296 0.891 0.259 ----- RESID 416 (D): 0.557 -0.113 0.356 -0.722 -0.756 -0.253 RESID 417 (N): -1.511 -0.025 0.414 0.204 1.371 0.178 RESID 418 (R): -3.025 -0.189 -0.662 1.649 1.246 -0.170 RESID 419 (G): 2.519 ----- 0.405 0.705 ----- 0.172 RESID 420 (G): 0.274 ----- -1.222 -1.241 ----- 0.085 RESID 421 (E): -3.998 -0.627 0.240 0.988 0.634 0.302 RESID 422 (V): -0.811 -0.402 1.234 1.171 -0.726 -0.050 RESID 423 (I): -0.720 -0.209 0.391 -1.211 -3.267 0.568 RESID 424 (T): 1.205 0.621 0.182 -0.393 2.192 0.505 RESID 425 (A): -5.740 -0.318 -0.620 0.635 1.813 0.082 RESID 426 (S): -4.981 0.329 0.224 -1.744 1.478 0.140 RESID 427 (F): -8.675 0.074 0.562 -0.051 -2.622 -0.396 RESID 428 (D): -9.078 0.244 -0.494 1.352 -0.465 0.727 RESID 429 (G): -0.606 ----- -0.454 0.750 ----- 0.059 RESID 430 (E): -0.593 -0.228 -0.693 -0.228 2.025 -0.240 RESID 431 (T): 0.429 -0.631 -0.448 1.028 0.264 -0.128 RESID 432 (H): -1.209 -0.225 -0.561 -0.482 1.556 -0.175 RESID 433 (S): -6.575 0.401 -0.126 0.753 2.109 0.344 RESID 434 (I): 2.963 -0.187 -0.972 0.429 1.726 0.177 RESID 435 (Q): 1.116 -0.316 1.259 -0.095 -1.429 -0.242 RESID 436 (L): -1.062 -0.689 ----- 1.134 -2.929 0.377 RESID 437 (P): ----- -0.147 ----- -0.075 -1.091 ----- RESID 438 (P): ----- -0.284 0.281 0.492 -1.509 ----- RESID 439 (V): 4.662 -0.490 ----- 1.800 -1.632 0.350 RESID 440 (N): ----- -0.005 0.283 -0.038 0.848 ----- RESID 441 (S): -2.384 -0.084 -0.648 0.424 0.811 -0.434 RESID 442 (A): -2.183 -0.601 -0.327 1.120 -0.765 -0.014 RESID 443 (S): -2.730 -0.252 1.171 0.843 -1.402 0.656 RESID 444 (F): -0.459 -0.267 1.697 1.870 -0.352 0.004 RESID 445 (A): -2.110 -0.207 -0.723 0.126 0.000 0.006 RESID 446 (L): -0.995 -0.060 0.525 0.402 -0.951 0.673 RESID 447 (R): 2.168 0.163 -0.288 0.217 0.647 0.364 RESID 448 (F): 1.466 -0.387 1.670 0.268 -0.840 0.337 RESID 449 (L): 4.192 -0.679 -0.193 1.082 0.996 0.608 RESID 450 (E): -0.544 -0.031 0.712 -0.702 0.013 0.235 RESID 451 (N): 1.917 -0.081 0.120 0.671 -0.382 0.315 RESID 452 (F): 2.256 0.026 0.416 -0.932 0.681 0.687 RESID 453 (C): -1.640 -0.004 0.379 0.641 -0.773 0.326 RESID 454 (H): -0.879 0.092 2.865 -0.538 -1.433 0.114 RESID 455 (S): 3.898 ----- -1.310 ----- -0.787 0.484 RESID 456 (L): -0.798 -0.114 -1.175 -0.211 1.356 0.102 RESID 457 (Q): 1.638 -0.076 -0.627 0.093 0.267 0.035 RESID 458 (C): -3.478 0.311 0.430 -3.234 -0.689 0.620 RESID 459 (D): -4.699 -0.499 0.875 2.975 -2.337 0.192 RESID 460 (N): 0.851 0.304 -1.557 -1.194 0.285 0.091 RESID 461 (L): -1.485 -0.519 -1.580 0.935 1.931 -0.227 RESID 462 (L): 1.052 0.228 1.617 -0.711 0.422 0.065 RESID 463 (S): 0.948 -0.022 -1.084 -1.567 -0.156 0.422 RESID 464 (S): -1.058 0.436 -1.111 -0.186 0.278 -0.009 RESID 465 (Q): 1.447 -0.276 ----- -0.106 1.309 0.817 RESID 466 (P): ----- -0.765 -0.033 -0.590 -0.210 ----- RESID 467 (F): 0.118 -0.246 -1.324 0.517 1.300 0.769 DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 103 Average Difference: 0.436 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 123 Average Difference: 0.207 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.321 ppm Count: 104 Average Difference: 0.062 +/- 1.326 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 115 Average Difference: -0.145 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.217 ppm Count: 108 Average Difference: -0.065 +/- 1.221 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 103 Average Difference: -0.096 +/- 0.443 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 352 (H): HA 4.523 4.523 4.596 -0.073 RESID 352 (H): C 175.278 175.278 175.677 -0.399 RESID 352 (H): CA 56.560 56.560 55.833 0.727 RESID 352 (H): CB 30.832 30.832 28.210 2.622 RESID 353 (M): N 121.809 121.809 123.132 -1.323 RESID 353 (M): HA 3.712 3.712 4.594 -0.882 RESID 353 (M): CA 55.533 55.533 56.424 -0.891 RESID 353 (M): CB 32.769 32.769 33.562 -0.793 RESID 353 (M): H 8.237 8.237 8.079 0.158 RESID 354 (M): HA 4.566 4.566 4.799 -0.233 RESID 354 (M): C 176.111 176.111 175.087 1.024 RESID 354 (M): CA 55.274 55.274 53.937 1.337 RESID 354 (M): CB 32.729 32.729 34.542 -1.813 RESID 355 (S): N 118.671 118.671 114.837 3.834 RESID 355 (S): HA 4.464 4.464 4.448 0.016 RESID 355 (S): C 173.575 173.575 174.150 -0.575 RESID 355 (S): CA 58.925 58.925 57.732 1.193 RESID 355 (S): CB 64.029 64.029 64.057 -0.028 RESID 355 (S): H 8.302 8.302 8.547 -0.245 RESID 356 (T): N 115.456 115.456 113.691 1.765 RESID 356 (T): HA 4.834 4.834 5.270 -0.436 RESID 356 (T): C 173.087 173.087 174.111 -1.024 RESID 356 (T): CA 60.303 60.303 60.335 -0.032 RESID 356 (T): CB 72.009 72.009 71.231 0.778 RESID 356 (T): H 8.011 8.011 8.105 -0.094 RESID 357 (V): N 117.923 117.923 117.217 0.706 RESID 357 (V): HA 4.481 4.481 4.654 -0.173 RESID 357 (V): C 171.401 171.401 173.107 -1.706 RESID 357 (V): CA 60.284 60.284 59.802 0.482 RESID 357 (V): CB 35.849 35.849 35.224 0.625 RESID 357 (V): H 8.562 8.562 8.651 -0.089 RESID 358 (C): N 125.284 125.284 121.714 3.570 RESID 358 (C): HA 4.976 4.976 5.029 -0.053 RESID 358 (C): C 172.572 172.572 174.187 -1.615 RESID 358 (C): CA 57.114 57.114 57.300 -0.186 RESID 358 (C): CB 29.140 29.140 29.417 -0.277 RESID 358 (C): H 7.865 7.865 8.514 -0.649 RESID 359 (V): N 125.792 125.792 124.472 1.320 RESID 359 (V): HA 4.355 4.355 4.780 -0.425 RESID 359 (V): C 173.812 173.812 173.749 0.063 RESID 359 (V): CA 60.846 60.846 59.873 0.973 RESID 359 (V): CB 35.405 35.405 33.098 2.307 RESID 359 (V): H 8.481 8.481 8.838 -0.357 RESID 360 (Y): N 127.355 127.355 122.605 4.750 RESID 360 (Y): HA 4.629 4.629 4.831 -0.202 RESID 360 (Y): C 174.724 174.724 175.846 -1.122 RESID 360 (Y): CA 58.565 58.565 56.706 1.859 RESID 360 (Y): CB 40.074 40.074 39.441 0.633 RESID 360 (Y): H 9.475 9.475 8.364 1.111 RESID 361 (V): N 120.276 120.276 125.851 -5.575 RESID 361 (V): HA 4.631 4.631 4.110 0.521 RESID 361 (V): C 175.388 175.388 176.085 -0.697 RESID 361 (V): CA 60.913 60.913 63.097 -2.184 RESID 361 (V): CB 34.079 34.079 30.496 3.583 RESID 361 (V): H 7.988 7.988 7.930 0.058 RESID 362 (N): N 126.964 126.964 127.344 -0.380 RESID 362 (N): HA 4.017 4.017 4.892 -0.875 RESID 362 (N): C 175.159 175.159 175.938 -0.779 RESID 362 (N): CA 51.243 51.243 51.527 -0.284 RESID 362 (N): CB 36.264 36.264 38.269 -2.005 RESID 362 (N): H 9.161 9.161 8.219 0.942 RESID 363 (K): N 123.352 123.352 125.716 -2.364 RESID 363 (K): HA 3.870 3.870 4.220 -0.350 RESID 363 (K): C 176.047 176.047 176.782 -0.735 RESID 363 (K): CA 57.107 57.107 57.596 -0.489 RESID 363 (K): CB 31.373 31.373 31.666 -0.293 RESID 363 (K): H 8.314 8.314 8.137 0.177 RESID 364 (H): N 116.075 116.075 118.668 -2.593 RESID 364 (H): HA 4.689 4.689 4.486 0.203 RESID 364 (H): C 174.715 174.715 175.707 -0.992 RESID 364 (H): CA 55.012 55.012 57.232 -2.220 RESID 364 (H): CB 29.891 29.891 30.218 -0.327 RESID 364 (H): H 7.570 7.570 7.891 -0.321 RESID 365 (G): N 108.156 108.156 107.773 0.383 RESID 365 (G): C 182.453 182.453 173.483 8.970 RESID 365 (G): CA 44.529 44.529 44.245 0.284 RESID 365 (G): H 6.994 6.994 7.509 -0.515 RESID 366 (N): N 116.480 116.480 116.633 -0.153 RESID 366 (N): HA 4.346 4.346 4.065 0.281 RESID 366 (N): C 175.230 175.230 175.510 -0.280 RESID 366 (N): CA 52.012 52.012 52.653 -0.641 RESID 366 (N): CB 38.691 38.691 39.289 -0.598 RESID 366 (N): H 7.784 7.784 7.684 0.100 RESID 367 (F): N 122.388 122.388 119.476 2.912 RESID 367 (F): HA 4.516 4.516 4.405 0.111 RESID 367 (F): C 175.900 175.900 175.711 0.189 RESID 367 (F): CA 56.533 56.533 59.489 -2.956 RESID 367 (F): CB 38.597 38.597 39.592 -0.994 RESID 367 (F): H 8.008 8.008 7.703 0.305 RESID 368 (G): N 104.827 104.827 104.251 0.576 RESID 368 (G): CA 45.856 45.856 45.749 0.107 RESID 368 (G): H 7.876 7.876 7.715 0.161 RESID 369 (P): HA 4.287 4.287 4.567 -0.280 RESID 369 (P): C 177.708 177.708 176.917 0.791 RESID 369 (P): CA 63.706 63.706 63.814 -0.108 RESID 369 (P): CB 32.371 32.371 31.385 0.986 RESID 370 (H): N 115.028 115.028 116.224 -1.196 RESID 370 (H): HA 4.824 4.824 4.317 0.507 RESID 370 (H): C 176.449 176.449 174.258 2.191 RESID 370 (H): CA 56.534 56.534 57.054 -0.520 RESID 370 (H): CB 32.481 32.481 29.004 3.477 RESID 370 (H): H 9.004 9.004 8.740 0.264 RESID 371 (L): N 118.831 118.831 119.719 -0.888 RESID 371 (L): HA 4.600 4.600 4.182 0.418 RESID 371 (L): C 174.200 174.200 175.618 -1.418 RESID 371 (L): CA 53.438 53.438 52.930 0.508 RESID 371 (L): CB 44.013 44.013 42.772 1.241 RESID 371 (L): H 6.418 6.418 6.956 -0.538 RESID 372 (D): N 121.305 121.305 123.772 -2.467 RESID 372 (D): HA 4.542 4.542 4.580 -0.038 RESID 372 (D): CA 50.994 50.994 52.569 -1.575 RESID 372 (D): CB 42.051 42.051 42.872 -0.821 RESID 372 (D): H 8.647 8.647 8.140 0.507 RESID 373 (P): HA 3.676 3.676 4.084 -0.408 RESID 373 (P): C 178.307 178.307 177.841 0.466 RESID 373 (P): CA 65.051 65.051 64.433 0.618 RESID 373 (P): CB 32.584 32.584 31.478 1.106 RESID 374 (K): N 114.433 114.433 119.320 -4.887 RESID 374 (K): HA 3.876 3.876 4.141 -0.265 RESID 374 (K): C 179.536 179.536 179.103 0.433 RESID 374 (K): CA 58.895 58.895 58.574 0.321 RESID 374 (K): CB 31.988 31.988 32.114 -0.126 RESID 374 (K): H 7.822 7.822 7.613 0.209 RESID 375 (R): N 116.776 116.776 120.489 -3.713 RESID 375 (R): HA 4.071 4.071 4.048 0.023 RESID 375 (R): C 179.533 179.533 178.830 0.703 RESID 375 (R): CA 58.171 58.171 59.352 -1.181 RESID 375 (R): CB 30.703 30.703 30.117 0.586 RESID 375 (R): H 6.934 6.934 8.009 -1.075 RESID 376 (I): N 122.312 122.312 116.919 5.393 RESID 376 (I): HA 3.608 3.608 3.942 -0.334 RESID 376 (I): C 178.165 178.165 176.640 1.525 RESID 376 (I): CA 62.301 62.301 63.360 -1.059 RESID 376 (I): CB 35.290 35.290 37.391 -2.101 RESID 376 (I): H 7.859 7.859 7.821 0.038 RESID 377 (Q): N 113.627 113.627 115.584 -1.957 RESID 377 (Q): HA 3.675 3.675 4.280 -0.605 RESID 377 (Q): C 176.527 176.527 177.547 -1.020 RESID 377 (Q): CA 58.008 58.008 56.849 1.159 RESID 377 (Q): CB 28.114 28.114 29.153 -1.039 RESID 377 (Q): H 7.436 7.436 7.503 -0.067 RESID 378 (Q): N 113.878 113.878 117.433 -3.555 RESID 378 (Q): HA 4.151 4.151 4.198 -0.047 RESID 378 (Q): C 176.485 176.485 177.300 -0.815 RESID 378 (Q): CA 55.275 55.275 56.173 -0.898 RESID 378 (Q): CB 29.305 29.305 28.806 0.499 RESID 378 (Q): H 6.911 6.911 7.259 -0.348 RESID 379 (L): N 120.809 120.809 119.276 1.533 RESID 379 (L): HA 4.209 4.209 4.526 -0.317 RESID 379 (L): CA 54.029 54.029 52.782 1.247 RESID 379 (L): CB 40.701 40.701 40.133 0.568 RESID 379 (L): H 7.368 7.368 7.676 -0.308 RESID 380 (P): HA 4.202 4.202 4.267 -0.065 RESID 380 (P): C 173.563 173.563 176.091 -2.528 RESID 380 (P): CA 62.226 62.226 62.848 -0.622 RESID 380 (P): CB 31.809 31.809 32.148 -0.339 RESID 381 (D): N 114.823 114.823 117.744 -2.921 RESID 381 (D): HA 4.226 4.226 4.453 -0.227 RESID 381 (D): C 176.275 176.275 175.580 0.695 RESID 381 (D): CA 56.506 56.506 55.532 0.974 RESID 381 (D): CB 41.676 41.676 41.376 0.300 RESID 381 (D): H 7.938 7.938 8.557 -0.619 RESID 382 (H): N 109.071 109.071 110.868 -1.797 RESID 382 (H): HA 5.004 5.004 4.731 0.273 RESID 382 (H): C 171.825 171.825 173.423 -1.598 RESID 382 (H): CA 54.485 54.485 54.479 0.006 RESID 382 (H): CB 31.499 31.499 32.014 -0.515 RESID 382 (H): H 6.907 6.907 7.042 -0.135 RESID 383 (F): N 118.808 118.808 121.344 -2.536 RESID 383 (F): HA 4.416 4.416 4.623 -0.207 RESID 383 (F): C 174.826 174.826 174.495 0.331 RESID 383 (F): CA 56.869 56.869 57.004 -0.135 RESID 383 (F): CB 42.487 42.487 40.792 1.695 RESID 383 (F): H 9.270 9.270 8.402 0.868 RESID 384 (G): N 109.983 109.983 110.288 -0.305 RESID 384 (G): CA 43.554 43.554 44.430 -0.876 RESID 384 (G): H 8.620 8.620 8.113 0.507 RESID 385 (P): HA 4.793 4.793 5.080 -0.287 RESID 385 (P): C 176.664 176.664 176.619 0.045 RESID 385 (P): CA 60.975 60.975 62.244 -1.269 RESID 385 (P): CB 34.365 34.365 31.899 2.466 RESID 386 (G): N 111.540 111.540 111.461 0.079 RESID 386 (G): CA 45.305 45.305 44.689 0.616 RESID 386 (G): H 8.149 8.149 8.534 -0.385 RESID 387 (P): HA 4.560 4.560 4.903 -0.343 RESID 387 (P): C 178.960 178.960 177.410 1.550 RESID 387 (P): CA 62.677 62.677 61.699 0.978 RESID 387 (P): CB 32.718 32.718 33.014 -0.296 RESID 388 (V): N 120.620 120.620 123.253 -2.633 RESID 388 (V): HA 3.408 3.408 3.618 -0.210 RESID 388 (V): C 174.968 174.968 176.505 -1.537 RESID 388 (V): CA 66.130 66.130 66.463 -0.333 RESID 388 (V): CB 31.487 31.487 32.171 -0.684 RESID 388 (V): H 8.199 8.199 8.256 -0.057 RESID 389 (N): N 115.337 115.337 114.974 0.363 RESID 389 (N): HA 3.999 3.999 4.364 -0.365 RESID 389 (N): C 175.824 175.824 177.211 -1.387 RESID 389 (N): CA 57.233 57.233 55.566 1.667 RESID 389 (N): CB 37.039 37.039 37.025 0.014 RESID 389 (N): H 8.482 8.482 8.492 -0.010 RESID 390 (V): N 120.067 120.067 121.058 -0.991 RESID 390 (V): HA 3.369 3.369 3.648 -0.279 RESID 390 (V): C 177.214 177.214 177.529 -0.315 RESID 390 (V): CA 65.722 65.722 65.914 -0.192 RESID 390 (V): CB 32.628 32.628 31.822 0.806 RESID 390 (V): H 6.572 6.572 7.304 -0.732 RESID 391 (V): N 119.134 119.134 119.394 -0.260 RESID 391 (V): HA 3.194 3.194 3.558 -0.364 RESID 391 (V): C 177.129 177.129 177.945 -0.816 RESID 391 (V): CA 67.411 67.411 66.895 0.516 RESID 391 (V): CB 31.914 31.914 31.237 0.677 RESID 391 (V): H 7.999 7.999 8.204 -0.205 RESID 392 (L): N 117.128 117.128 116.926 0.202 RESID 392 (L): HA 3.678 3.678 4.129 -0.451 RESID 392 (L): C 177.318 177.318 177.855 -0.537 RESID 392 (L): CA 58.536 58.536 58.581 -0.045 RESID 392 (L): CB 41.671 41.671 40.953 0.718 RESID 392 (L): H 8.138 8.138 7.261 0.877 RESID 393 (R): N 116.738 116.738 119.483 -2.745 RESID 393 (R): HA 3.407 3.407 3.883 -0.476 RESID 393 (R): C 177.184 177.184 178.176 -0.992 RESID 393 (R): CA 59.816 59.816 58.795 1.021 RESID 393 (R): CB 28.695 28.695 29.220 -0.525 RESID 393 (R): H 7.198 7.198 7.270 -0.072 RESID 394 (R): N 115.560 115.560 118.560 -3.000 RESID 394 (R): HA 3.728 3.728 4.023 -0.295 RESID 394 (R): C 179.665 179.665 178.429 1.236 RESID 394 (R): CA 59.877 59.877 57.403 2.474 RESID 394 (R): CB 30.526 30.526 28.504 2.022 RESID 394 (R): H 8.108 8.108 7.655 0.453 RESID 395 (I): N 119.091 119.091 119.182 -0.091 RESID 395 (I): HA 2.757 2.757 3.937 -1.180 RESID 395 (I): C 177.187 177.187 178.271 -1.084 RESID 395 (I): CA 64.340 64.340 63.600 0.740 RESID 395 (I): CB 38.192 38.192 37.087 1.105 RESID 395 (I): H 8.059 8.059 7.154 0.905 RESID 396 (V): N 121.155 121.155 118.729 2.426 RESID 396 (V): HA 3.194 3.194 3.757 -0.563 RESID 396 (V): C 177.735 177.735 178.296 -0.561 RESID 396 (V): CA 67.929 67.929 67.188 0.741 RESID 396 (V): CB 31.160 31.160 31.248 -0.088 RESID 396 (V): H 8.226 8.226 7.541 0.685 RESID 397 (Q): N 118.553 118.553 118.776 -0.223 RESID 397 (Q): HA 3.723 3.723 4.134 -0.411 RESID 397 (Q): C 177.242 177.242 177.784 -0.542 RESID 397 (Q): CA 58.448 58.448 58.758 -0.310 RESID 397 (Q): CB 29.590 29.590 28.460 1.130 RESID 397 (Q): H 8.748 8.748 8.171 0.577 RESID 398 (A): N 119.896 119.896 120.527 -0.631 RESID 398 (A): HA 4.215 4.215 4.308 -0.093 RESID 398 (A): C 180.149 180.149 177.775 2.374 RESID 398 (A): CA 55.379 55.379 53.634 1.745 RESID 398 (A): CB 18.061 18.061 18.362 -0.301 RESID 398 (A): H 7.853 7.853 7.473 0.380 RESID 399 (C): N 116.259 116.259 117.329 -1.070 RESID 399 (C): HA 3.772 3.772 4.345 -0.573 RESID 399 (C): C 176.862 176.862 176.407 0.455 RESID 399 (C): CA 65.964 65.964 61.548 4.416 RESID 399 (C): CB 27.177 27.177 28.496 -1.319 RESID 399 (C): H 8.032 8.032 7.618 0.414 RESID 400 (V): N 118.686 118.686 119.354 -0.668 RESID 400 (V): HA 3.362 3.362 3.817 -0.455 RESID 400 (V): C 178.997 178.997 178.004 0.993 RESID 400 (V): CA 67.531 67.531 66.631 0.900 RESID 400 (V): CB 31.630 31.630 32.006 -0.376 RESID 400 (V): H 8.009 8.009 8.037 -0.028 RESID 401 (D): N 120.816 120.816 119.858 0.958 RESID 401 (D): HA 4.417 4.417 4.491 -0.074 RESID 401 (D): C 177.829 177.829 176.840 0.989 RESID 401 (D): CA 57.033 57.033 56.899 0.134 RESID 401 (D): CB 40.100 40.100 41.285 -1.185 RESID 401 (D): H 8.879 8.879 7.906 0.973 RESID 402 (C): N 116.191 116.191 117.985 -1.794 RESID 402 (C): HA 4.212 4.212 4.575 -0.363 RESID 402 (C): C 172.782 172.782 173.908 -1.126 RESID 402 (C): CA 60.279 60.279 56.944 3.335 RESID 402 (C): CB 28.407 28.407 25.995 2.412 RESID 402 (C): H 7.713 7.713 8.286 -0.573 RESID 403 (A): N 123.018 123.018 122.985 0.033 RESID 403 (A): HA 4.282 4.282 4.372 -0.090 RESID 403 (A): C 178.085 178.085 176.598 1.487 RESID 403 (A): CA 53.100 53.100 50.732 2.368 RESID 403 (A): CB 20.886 20.886 20.175 0.711 RESID 403 (A): H 7.418 7.418 7.361 0.057 RESID 404 (L): N 122.923 122.923 123.480 -0.557 RESID 404 (L): HA 4.082 4.082 4.174 -0.092 RESID 404 (L): CA 57.824 57.824 55.595 2.229 RESID 404 (L): CB 42.154 42.154 41.208 0.946 RESID 404 (L): H 8.120 8.120 8.028 0.092 RESID 405 (E): HA 4.563 4.563 4.017 0.546 RESID 405 (E): C 175.383 175.383 176.504 -1.121 RESID 405 (E): CA 54.539 54.539 56.647 -2.108 RESID 405 (E): CB 30.486 30.486 29.493 0.993 RESID 406 (T): N 123.081 123.081 117.637 5.444 RESID 406 (T): HA 3.413 3.413 4.103 -0.690 RESID 406 (T): C 174.765 174.765 176.176 -1.411 RESID 406 (T): CA 67.890 67.890 66.234 1.656 RESID 406 (T): CB 69.280 69.280 68.925 0.355 RESID 406 (T): H 8.453 8.453 8.704 -0.251 RESID 407 (K): N 117.773 117.773 120.056 -2.283 RESID 407 (K): HA 2.393 2.393 4.440 -2.047 RESID 407 (K): C 178.064 178.064 178.087 -0.023 RESID 407 (K): CA 59.647 59.647 59.383 0.264 RESID 407 (K): CB 32.572 32.572 31.585 0.986 RESID 407 (K): H 8.608 8.608 8.611 -0.003 RESID 408 (T): N 115.442 115.442 114.586 0.856 RESID 408 (T): HA 3.428 3.428 4.370 -0.942 RESID 408 (T): C 175.430 175.430 177.098 -1.668 RESID 408 (T): CA 65.482 65.482 65.712 -0.230 RESID 408 (T): CB 68.195 68.195 69.136 -0.941 RESID 408 (T): H 7.126 7.126 7.648 -0.522 RESID 409 (V): N 119.264 119.264 122.606 -3.342 RESID 409 (V): HA 3.366 3.366 4.202 -0.836 RESID 409 (V): C 177.013 177.013 178.113 -1.100 RESID 409 (V): CA 66.921 66.921 65.811 1.111 RESID 409 (V): CB 32.150 32.150 31.262 0.888 RESID 409 (V): H 6.636 6.636 7.710 -1.074 RESID 410 (F): N 118.326 118.326 120.944 -2.618 RESID 410 (F): HA 3.837 3.837 4.519 -0.682 RESID 410 (F): C 177.325 177.325 175.809 1.516 RESID 410 (F): CA 61.442 61.442 60.052 1.390 RESID 410 (F): CB 40.078 40.078 39.236 0.842 RESID 410 (F): H 8.350 8.350 8.669 -0.319 RESID 411 (G): N 102.220 102.220 105.562 -3.342 RESID 411 (G): C 174.461 174.461 175.388 -0.927 RESID 411 (G): CA 45.957 45.957 45.758 0.199 RESID 411 (G): H 7.338 7.338 7.872 -0.534 RESID 412 (Y): N 117.518 117.518 119.627 -2.109 RESID 412 (Y): HA 4.362 4.362 4.270 0.092 RESID 412 (Y): C 176.330 176.330 176.349 -0.019 RESID 412 (Y): CA 59.354 59.354 60.678 -1.324 RESID 412 (Y): CB 37.731 37.731 39.125 -1.394 RESID 412 (Y): H 7.304 7.304 7.643 -0.339 RESID 413 (L): N 121.224 121.224 115.518 5.706 RESID 413 (L): HA 4.244 4.244 4.721 -0.477 RESID 413 (L): C 175.509 175.509 175.042 0.467 RESID 413 (L): CA 53.918 53.918 53.090 0.828 RESID 413 (L): CB 41.568 41.568 43.370 -1.802 RESID 413 (L): H 7.332 7.332 7.685 -0.353 RESID 414 (K): N 124.753 124.753 118.217 6.536 RESID 414 (K): HA 4.492 4.492 4.631 -0.139 RESID 414 (K): CA 53.283 53.283 52.674 0.609 RESID 414 (K): CB 32.657 32.657 33.051 -0.394 RESID 414 (K): H 8.571 8.571 8.223 0.348 RESID 415 (P): HA 4.293 4.293 4.550 -0.257 RESID 415 (P): C 175.988 175.988 175.499 0.489 RESID 415 (P): CA 63.828 63.828 62.543 1.285 RESID 415 (P): CB 32.447 32.447 32.110 0.337 RESID 416 (D): N 122.538 122.538 125.539 -3.001 RESID 416 (D): HA 4.593 4.593 4.715 -0.122 RESID 416 (D): C 175.522 175.522 175.730 -0.208 RESID 416 (D): CA 53.044 53.044 53.352 -0.308 RESID 416 (D): CB 43.178 43.178 43.386 -0.208 RESID 416 (D): H 8.134 8.134 8.523 -0.389 RESID 417 (N): N 120.148 120.148 123.380 -3.232 RESID 417 (N): HA 4.706 4.706 4.712 -0.006 RESID 417 (N): C 175.776 175.776 175.156 0.620 RESID 417 (N): CA 53.105 53.105 52.677 0.428 RESID 417 (N): CB 38.952 38.952 37.334 1.618 RESID 417 (N): H 8.985 8.985 8.835 0.150 RESID 418 (R): N 118.912 118.912 119.422 -0.510 RESID 418 (R): HA 4.297 4.297 4.449 -0.152 RESID 418 (R): C 176.089 176.089 177.014 -0.925 RESID 418 (R): CA 56.233 56.233 55.532 0.701 RESID 418 (R): CB 31.657 31.657 31.009 0.647 RESID 418 (R): H 7.893 7.893 7.965 -0.072 RESID 419 (G): N 108.419 108.419 106.432 1.987 RESID 419 (G): C 174.846 174.846 174.403 0.443 RESID 419 (G): CA 45.932 45.932 45.032 0.900 RESID 419 (G): H 8.309 8.309 8.175 0.134 RESID 420 (G): N 108.971 108.971 108.567 0.404 RESID 420 (G): C 172.732 172.732 173.874 -1.142 RESID 420 (G): CA 43.680 43.680 44.639 -0.959 RESID 420 (G): H 8.015 8.015 7.933 0.082 RESID 421 (E): N 116.748 116.748 119.914 -3.166 RESID 421 (E): HA 3.829 3.829 4.328 -0.499 RESID 421 (E): C 175.535 175.535 175.687 -0.152 RESID 421 (E): CA 55.873 55.873 56.180 -0.307 RESID 421 (E): CB 31.224 31.224 30.690 0.534 RESID 421 (E): H 8.377 8.377 8.105 0.272 RESID 422 (V): N 119.246 119.246 120.005 -0.759 RESID 422 (V): HA 4.478 4.478 4.866 -0.388 RESID 422 (V): C 175.544 175.544 175.065 0.479 RESID 422 (V): CA 62.417 62.417 60.804 1.613 RESID 422 (V): CB 33.760 33.760 34.412 -0.652 RESID 422 (V): H 8.257 8.257 8.189 0.068 RESID 423 (I): N 127.788 127.788 128.383 -0.595 RESID 423 (I): HA 4.316 4.316 4.409 -0.093 RESID 423 (I): C 175.218 175.218 175.297 -0.079 RESID 423 (I): CA 57.203 57.203 58.396 -1.193 RESID 423 (I): CB 37.669 37.669 38.280 -0.611 RESID 423 (I): H 8.924 8.924 8.414 0.510 RESID 424 (T): N 117.789 117.789 119.399 -1.610 RESID 424 (T): HA 5.574 5.574 5.143 0.431 RESID 424 (T): C 173.765 173.765 173.285 0.480 RESID 424 (T): CA 59.692 59.692 59.859 -0.167 RESID 424 (T): CB 72.495 72.495 70.396 2.099 RESID 424 (T): H 8.920 8.920 8.561 0.359 RESID 425 (A): N 122.011 122.011 126.402 -4.391 RESID 425 (A): HA 4.399 4.399 4.818 -0.419 RESID 425 (A): C 175.323 175.323 175.777 -0.454 RESID 425 (A): CA 51.602 51.602 51.675 -0.073 RESID 425 (A): CB 23.187 23.187 22.188 0.999 RESID 425 (A): H 8.481 8.481 8.801 -0.320 RESID 426 (S): N 117.354 117.354 120.110 -2.756 RESID 426 (S): HA 5.205 5.205 4.818 0.387 RESID 426 (S): C 173.809 173.809 173.776 0.033 RESID 426 (S): CA 56.733 56.733 58.413 -1.680 RESID 426 (S): CB 63.905 63.905 62.903 1.002 RESID 426 (S): H 8.928 8.928 8.667 0.261 RESID 427 (F): N 118.541 118.541 126.955 -8.414 RESID 427 (F): HA 4.682 4.682 4.442 0.240 RESID 427 (F): C 175.190 175.190 174.020 1.170 RESID 427 (F): CA 57.193 57.193 56.880 0.313 RESID 427 (F): CB 39.421 39.421 40.322 -0.901 RESID 427 (F): H 8.070 8.070 8.195 -0.125 RESID 428 (D): N 119.471 119.471 129.170 -9.699 RESID 428 (D): HA 4.300 4.300 4.058 0.242 RESID 428 (D): C 175.894 175.894 176.111 -0.217 RESID 428 (D): CA 55.753 55.753 54.253 1.500 RESID 428 (D): CB 39.298 39.298 39.374 -0.076 RESID 428 (D): H 9.523 9.523 8.952 0.571 RESID 429 (G): N 104.321 104.321 105.109 -0.788 RESID 429 (G): C 173.634 173.634 174.804 -1.170 RESID 429 (G): CA 45.734 45.734 45.102 0.631 RESID 429 (G): H 8.528 8.528 8.525 0.003 RESID 430 (E): N 118.392 118.392 120.407 -2.015 RESID 430 (E): HA 4.457 4.457 4.646 -0.189 RESID 430 (E): C 174.108 174.108 175.346 -1.238 RESID 430 (E): CA 54.264 54.264 54.347 -0.083 RESID 430 (E): CB 34.191 34.191 30.903 3.288 RESID 430 (E): H 7.376 7.376 7.559 -0.183 RESID 431 (T): N 116.177 116.177 116.100 0.077 RESID 431 (T): HA 4.285 4.285 4.547 -0.262 RESID 431 (T): C 173.086 173.086 174.031 -0.945 RESID 431 (T): CA 62.344 62.344 61.494 0.850 RESID 431 (T): CB 69.472 69.472 68.622 0.850 RESID 431 (T): H 8.245 8.245 8.407 -0.162 RESID 432 (H): N 126.549 126.549 127.732 -1.183 RESID 432 (H): HA 4.483 4.483 4.908 -0.425 RESID 432 (H): C 173.522 173.522 173.764 -0.242 RESID 432 (H): CA 54.649 54.649 54.478 0.171 RESID 432 (H): CB 32.778 32.778 32.980 -0.202 RESID 432 (H): H 8.786 8.786 8.731 0.055 RESID 433 (S): N 115.502 115.502 115.827 -0.325 RESID 433 (S): HA 5.766 5.766 5.903 -0.137 RESID 433 (S): C 173.435 173.435 173.341 0.094 RESID 433 (S): CA 57.375 57.375 57.112 0.263 RESID 433 (S): CB 66.281 66.281 66.368 -0.087 RESID 433 (S): H 8.630 8.630 8.621 0.009 RESID 434 (I): N 121.303 121.303 116.420 4.883 RESID 434 (I): HA 4.510 4.510 4.770 -0.260 RESID 434 (I): C 173.238 173.238 174.325 -1.087 RESID 434 (I): CA 59.345 59.345 59.190 0.155 RESID 434 (I): CB 43.489 43.489 41.660 1.829 RESID 434 (I): H 9.067 9.067 8.697 0.370 RESID 435 (Q): N 119.719 119.719 119.137 0.582 RESID 435 (Q): HA 4.764 4.764 5.227 -0.463 RESID 435 (Q): C 176.584 176.584 175.647 0.937 RESID 435 (Q): CA 54.171 54.171 54.630 -0.459 RESID 435 (Q): CB 30.372 30.372 31.391 -1.019 RESID 435 (Q): H 8.135 8.135 8.344 -0.209 RESID 436 (L): N 121.731 121.731 122.484 -0.753 RESID 436 (L): HA 4.161 4.161 4.854 -0.693 RESID 436 (L): CA 52.717 52.717 51.488 1.229 RESID 436 (L): CB 40.260 40.260 43.647 -3.387 RESID 436 (L): H 8.756 8.756 8.757 -0.001 RESID 437 (P): HA 4.472 4.472 4.586 -0.114 RESID 437 (P): CA 61.389 61.389 61.121 0.268 RESID 437 (P): CB 30.180 30.180 31.247 -1.067 RESID 438 (P): HA 4.117 4.117 4.663 -0.546 RESID 438 (P): C 176.051 176.051 175.973 0.078 RESID 438 (P): CA 62.915 62.915 62.312 0.603 RESID 438 (P): CB 30.753 30.753 32.216 -1.463 RESID 439 (V): N 121.526 121.526 117.136 4.390 RESID 439 (V): HA 3.931 3.931 4.339 -0.408 RESID 439 (V): CA 61.197 61.197 59.542 1.655 RESID 439 (V): CB 34.106 34.106 34.763 -0.657 RESID 439 (V): H 7.940 7.940 7.617 0.323 RESID 440 (N): HA 4.788 4.788 4.766 0.022 RESID 440 (N): C 174.227 174.227 173.764 0.463 RESID 440 (N): CA 52.810 52.810 52.827 -0.017 RESID 440 (N): CB 40.085 40.085 39.593 0.492 RESID 441 (S): N 111.640 111.640 115.089 -3.449 RESID 441 (S): HA 4.811 4.811 4.758 0.053 RESID 441 (S): C 173.989 173.989 174.383 -0.394 RESID 441 (S): CA 56.309 56.309 57.120 -0.811 RESID 441 (S): CB 66.096 66.096 65.481 0.615 RESID 441 (S): H 7.356 7.356 7.863 -0.507 RESID 442 (A): N 126.621 126.621 127.530 -0.909 RESID 442 (A): HA 3.750 3.750 4.157 -0.407 RESID 442 (A): C 178.819 178.819 179.286 -0.467 RESID 442 (A): CA 55.781 55.781 55.508 0.273 RESID 442 (A): CB 17.984 17.984 18.476 -0.492 RESID 442 (A): H 9.007 9.007 8.810 0.197 RESID 443 (S): N 112.044 112.044 113.847 -1.803 RESID 443 (S): HA 4.024 4.024 4.302 -0.278 RESID 443 (S): C 177.346 177.346 176.410 0.936 RESID 443 (S): CA 61.536 61.536 61.346 0.190 RESID 443 (S): CB 61.888 61.888 62.756 -0.868 RESID 443 (S): H 8.535 8.535 8.440 0.095 RESID 444 (F): N 121.807 121.807 121.300 0.507 RESID 444 (F): HA 4.197 4.197 4.498 -0.301 RESID 444 (F): C 177.999 177.999 176.367 1.632 RESID 444 (F): CA 61.065 61.065 57.785 3.280 RESID 444 (F): CB 39.127 39.127 38.753 0.374 RESID 444 (F): H 7.765 7.765 7.912 -0.147 RESID 445 (A): N 121.823 121.823 123.772 -1.949 RESID 445 (A): HA 3.808 3.808 4.022 -0.214 RESID 445 (A): C 178.449 178.449 179.298 -0.849 RESID 445 (A): CA 55.452 55.452 55.239 0.213 RESID 445 (A): CB 18.226 18.226 18.527 -0.301 RESID 445 (A): H 7.819 7.819 7.567 0.252 RESID 446 (L): N 116.706 116.706 116.348 0.358 RESID 446 (L): HA 3.948 3.948 4.104 -0.156 RESID 446 (L): C 179.665 179.665 179.071 0.594 RESID 446 (L): CA 57.702 57.702 57.710 -0.008 RESID 446 (L): CB 40.517 40.517 41.316 -0.799 RESID 446 (L): H 8.349 8.349 7.524 0.825 RESID 447 (R): N 121.262 121.262 119.520 1.742 RESID 447 (R): HA 4.037 4.037 4.015 0.022 RESID 447 (R): C 178.344 178.344 178.607 -0.263 RESID 447 (R): CA 59.089 59.089 58.929 0.160 RESID 447 (R): CB 30.070 30.070 29.712 0.358 RESID 447 (R): H 7.861 7.861 7.904 -0.043 RESID 448 (F): N 121.152 121.152 120.050 1.102 RESID 448 (F): HA 3.832 3.832 4.435 -0.603 RESID 448 (F): C 179.049 179.049 177.437 1.612 RESID 448 (F): CA 62.009 62.009 62.007 0.002 RESID 448 (F): CB 38.523 38.523 39.246 -0.723 RESID 448 (F): H 8.288 8.288 8.128 0.160 RESID 449 (L): N 119.715 119.715 115.363 4.352 RESID 449 (L): HA 3.995 3.995 4.674 -0.679 RESID 449 (L): C 178.491 178.491 178.815 -0.324 RESID 449 (L): CA 57.757 57.757 56.720 1.037 RESID 449 (L): CB 41.865 41.865 40.839 1.026 RESID 449 (L): H 8.304 8.304 7.689 0.615 RESID 450 (E): N 122.098 122.098 122.567 -0.469 RESID 450 (E): HA 3.943 3.943 4.015 -0.072 RESID 450 (E): C 179.460 179.460 178.976 0.484 RESID 450 (E): CA 59.762 59.762 60.362 -0.600 RESID 450 (E): CB 29.477 29.477 29.451 0.026 RESID 450 (E): H 8.488 8.488 8.319 0.169 RESID 451 (N): N 118.672 118.672 117.317 1.355 RESID 451 (N): HA 4.322 4.322 4.466 -0.144 RESID 451 (N): C 177.302 177.302 177.356 -0.054 RESID 451 (N): CA 56.468 56.468 56.361 0.106 RESID 451 (N): CB 38.152 38.152 38.530 -0.378 RESID 451 (N): H 7.901 7.901 7.709 0.192 RESID 452 (F): N 123.458 123.458 121.125 2.333 RESID 452 (F): HA 4.230 4.230 4.196 0.034 RESID 452 (F): C 177.395 177.395 177.020 0.375 RESID 452 (F): CA 60.047 60.047 61.320 -1.273 RESID 452 (F): CB 39.763 39.763 39.238 0.525 RESID 452 (F): H 8.269 8.269 7.657 0.612 RESID 453 (C): N 115.813 115.813 116.066 -0.253 RESID 453 (C): HA 3.728 3.728 3.805 -0.077 RESID 453 (C): C 176.686 176.686 177.275 -0.589 RESID 453 (C): CA 63.924 63.924 62.633 1.291 RESID 453 (C): CB 26.763 26.763 27.816 -1.053 RESID 453 (C): H 8.772 8.772 8.434 0.338 RESID 454 (H): N 118.967 118.967 120.868 -1.901 RESID 454 (H): HA 4.371 4.371 4.369 0.002 RESID 454 (H): C 179.794 179.794 177.343 2.451 RESID 454 (H): CA 59.346 59.346 59.436 -0.090 RESID 454 (H): CB 28.410 28.410 29.715 -1.305 RESID 454 (H): H 8.104 8.104 8.284 -0.180 RESID 455 (S): N 119.235 119.235 115.591 3.644 RESID 455 (S): C 173.964 173.964 175.113 -1.149 RESID 455 (S): CB 62.099 62.099 62.694 -0.595 RESID 455 (S): H 8.061 8.061 7.917 0.144 RESID 456 (L): N 117.677 117.677 118.528 -0.851 RESID 456 (L): HA 3.668 3.668 4.018 -0.350 RESID 456 (L): C 175.180 175.180 175.342 -0.162 RESID 456 (L): CA 54.884 54.884 54.129 0.755 RESID 456 (L): CB 42.982 42.982 41.870 1.112 RESID 456 (L): H 7.059 7.059 6.866 0.193 RESID 457 (Q): N 113.249 113.249 111.942 1.307 RESID 457 (Q): HA 3.794 3.794 3.817 -0.023 RESID 457 (Q): C 174.008 174.008 174.711 -0.703 RESID 457 (Q): CA 56.859 56.859 56.818 0.041 RESID 457 (Q): CB 26.526 26.526 26.709 -0.183 RESID 457 (Q): H 7.571 7.571 7.377 0.194 RESID 458 (C): N 114.503 114.503 118.305 -3.802 RESID 458 (C): HA 4.775 4.775 4.653 0.122 RESID 458 (C): C 174.218 174.218 173.841 0.377 RESID 458 (C): CA 54.632 54.632 56.905 -2.273 RESID 458 (C): CB 28.596 28.596 28.817 -0.221 RESID 458 (C): H 8.131 8.131 7.408 0.723 RESID 459 (D): N 118.622 118.622 123.521 -4.899 RESID 459 (D): HA 4.212 4.212 4.709 -0.497 RESID 459 (D): C 175.727 175.727 174.953 0.774 RESID 459 (D): CA 56.014 56.014 53.814 2.200 RESID 459 (D): CB 41.918 41.918 43.952 -2.034 RESID 459 (D): H 8.280 8.280 8.158 0.122 RESID 460 (N): N 116.738 116.738 116.434 0.304 RESID 460 (N): HA 4.657 4.657 4.343 0.314 RESID 460 (N): C 173.921 173.921 175.021 -1.100 RESID 460 (N): CA 53.453 53.453 54.913 -1.460 RESID 460 (N): CB 38.186 38.186 37.799 0.387 RESID 460 (N): H 8.851 8.851 8.964 -0.113 RESID 461 (L): N 118.177 118.177 118.697 -0.520 RESID 461 (L): HA 4.172 4.172 4.586 -0.414 RESID 461 (L): C 174.707 174.707 175.287 -0.580 RESID 461 (L): CA 57.495 57.495 56.727 0.768 RESID 461 (L): CB 44.484 44.484 42.882 1.602 RESID 461 (L): H 7.823 7.823 8.212 -0.389 RESID 462 (L): N 112.916 112.916 110.712 2.204 RESID 462 (L): HA 5.754 5.754 5.209 0.545 RESID 462 (L): C 177.350 177.350 174.669 2.681 RESID 462 (L): CA 52.335 52.335 53.459 -1.124 RESID 462 (L): CB 44.914 44.914 45.354 -0.440 RESID 462 (L): H 7.537 7.537 7.481 0.056 RESID 463 (S): N 113.745 113.745 112.164 1.581 RESID 463 (S): HA 4.683 4.683 4.727 -0.044 RESID 463 (S): C 173.358 173.358 174.402 -1.044 RESID 463 (S): CA 56.643 56.643 58.041 -1.398 RESID 463 (S): CB 65.490 65.490 65.759 -0.269 RESID 463 (S): H 8.533 8.533 8.011 0.522 RESID 464 (S): N 120.184 120.184 117.964 2.220 RESID 464 (S): HA 4.915 4.915 4.552 0.363 RESID 464 (S): C 173.149 173.149 174.252 -1.103 RESID 464 (S): CA 59.481 59.481 59.238 0.243 RESID 464 (S): CB 63.716 63.716 63.102 0.614 RESID 464 (S): H 8.763 8.763 8.924 -0.161 RESID 465 (Q): N 121.923 121.923 121.329 0.594 RESID 465 (Q): HA 4.516 4.516 4.534 -0.018 RESID 465 (Q): CA 52.438 52.438 54.002 -1.564 RESID 465 (Q): CB 29.992 29.992 28.232 1.760 RESID 465 (Q): H 8.197 8.197 7.938 0.259 RESID 466 (P): HA 3.153 3.153 4.796 -1.643 RESID 466 (P): C 176.898 176.898 176.576 0.322 RESID 466 (P): CA 62.110 62.110 62.327 -0.217 RESID 466 (P): CB 31.890 31.890 32.551 -0.661 RESID 467 (F): N 120.533 120.533 118.150 2.383 RESID 467 (F): HA 4.175 4.175 4.296 -0.121 RESID 467 (F): C 175.453 175.453 176.919 -1.466 RESID 467 (F): CA 58.881 58.881 59.449 -0.568 RESID 467 (F): CB 39.737 39.737 38.811 0.926 RESID 467 (F): H 8.466 8.466 8.871 -0.405 N HA C CA CB H RESID 353 (M): -1.323 -0.882 ----- -0.891 -0.793 0.158 RESID 354 (M): ----- -0.233 1.024 1.337 -1.813 ----- RESID 355 (S): 3.834 0.016 -0.575 1.193 -0.028 -0.245 RESID 356 (T): 1.765 -0.436 -1.024 -0.032 0.778 -0.094 RESID 357 (V): 0.706 -0.173 -1.706 0.482 0.625 -0.089 RESID 358 (C): 3.570 -0.053 -1.615 -0.186 -0.277 -0.649 RESID 359 (V): 1.320 -0.425 0.063 0.973 2.307 -0.357 RESID 360 (Y): 4.750 -0.202 -1.122 1.859 0.633 1.111 RESID 361 (V): -5.575 0.521 -0.697 -2.184 3.583 0.058 RESID 362 (N): -0.380 -0.875 -0.779 -0.284 -2.005 0.942 RESID 363 (K): -2.364 -0.350 -0.735 -0.489 -0.293 0.177 RESID 364 (H): -2.593 0.203 -0.992 -2.220 -0.327 -0.321 RESID 365 (G): 0.383 ----- 8.970 0.284 ----- -0.515 RESID 366 (N): -0.153 0.281 -0.280 -0.641 -0.598 0.100 RESID 367 (F): 2.912 0.111 0.189 -2.956 -0.994 0.305 RESID 368 (G): 0.576 ----- ----- 0.107 ----- 0.161 RESID 369 (P): ----- -0.280 0.791 -0.108 0.986 ----- RESID 370 (H): -1.196 0.507 2.191 -0.520 3.477 0.264 RESID 371 (L): -0.888 0.418 -1.418 0.508 1.241 -0.538 RESID 372 (D): -2.467 -0.038 ----- -1.575 -0.821 0.507 RESID 373 (P): ----- -0.408 0.466 0.618 1.106 ----- RESID 374 (K): -4.887 -0.265 0.433 0.321 -0.126 0.209 RESID 375 (R): -3.713 0.023 0.703 -1.181 0.586 -1.075 RESID 376 (I): 5.393 -0.334 1.525 -1.059 -2.101 0.038 RESID 377 (Q): -1.957 -0.605 -1.020 1.159 -1.039 -0.067 RESID 378 (Q): -3.555 -0.047 -0.815 -0.898 0.499 -0.348 RESID 379 (L): 1.533 -0.317 ----- 1.247 0.568 -0.308 RESID 380 (P): ----- -0.065 -2.528 -0.622 -0.339 ----- RESID 381 (D): -2.921 -0.227 0.695 0.974 0.300 -0.619 RESID 382 (H): -1.797 0.273 -1.598 0.006 -0.515 -0.135 RESID 383 (F): -2.536 -0.207 0.331 -0.135 1.695 0.868 RESID 384 (G): -0.305 ----- ----- -0.876 ----- 0.507 RESID 385 (P): ----- -0.287 0.045 -1.269 2.466 ----- RESID 386 (G): 0.079 ----- ----- 0.616 ----- -0.385 RESID 387 (P): ----- -0.343 1.550 0.978 -0.296 ----- RESID 388 (V): -2.633 -0.210 -1.537 -0.333 -0.684 -0.057 RESID 389 (N): 0.363 -0.365 -1.387 1.667 0.014 -0.010 RESID 390 (V): -0.991 -0.279 -0.315 -0.192 0.806 -0.732 RESID 391 (V): -0.260 -0.364 -0.816 0.516 0.677 -0.205 RESID 392 (L): 0.202 -0.451 -0.537 -0.045 0.718 0.877 RESID 393 (R): -2.745 -0.476 -0.992 1.021 -0.525 -0.072 RESID 394 (R): -3.000 -0.295 1.236 2.474 2.022 0.453 RESID 395 (I): -0.091 -1.180 -1.084 0.740 1.105 0.905 RESID 396 (V): 2.426 -0.563 -0.561 0.741 -0.088 0.685 RESID 397 (Q): -0.223 -0.411 -0.542 -0.310 1.130 0.577 RESID 398 (A): -0.631 -0.093 2.374 1.745 -0.301 0.380 RESID 399 (C): -1.070 -0.573 0.455 4.416 -1.319 0.414 RESID 400 (V): -0.668 -0.455 0.993 0.900 -0.376 -0.028 RESID 401 (D): 0.958 -0.074 0.989 0.134 -1.185 0.973 RESID 402 (C): -1.794 -0.363 -1.126 3.335 2.412 -0.573 RESID 403 (A): 0.033 -0.090 1.487 2.368 0.711 0.057 RESID 404 (L): -0.557 -0.092 ----- 2.229 0.946 0.092 RESID 405 (E): ----- 0.546 -1.121 -2.108 0.993 ----- RESID 406 (T): 5.444 -0.690 -1.411 1.656 0.355 -0.251 RESID 407 (K): -2.283 -2.047 -0.023 0.264 0.986 -0.003 RESID 408 (T): 0.856 -0.942 -1.668 -0.230 -0.941 -0.522 RESID 409 (V): -3.342 -0.836 -1.100 1.111 0.888 -1.074 RESID 410 (F): -2.618 -0.682 1.516 1.390 0.842 -0.319 RESID 411 (G): -3.342 ----- -0.927 0.199 ----- -0.534 RESID 412 (Y): -2.109 0.092 -0.019 -1.324 -1.394 -0.339 RESID 413 (L): 5.706 -0.477 0.467 0.828 -1.802 -0.353 RESID 414 (K): 6.536 -0.139 ----- 0.609 -0.394 0.348 RESID 415 (P): ----- -0.257 0.489 1.285 0.337 ----- RESID 416 (D): -3.001 -0.122 -0.208 -0.308 -0.208 -0.389 RESID 417 (N): -3.232 -0.006 0.620 0.428 1.618 0.150 RESID 418 (R): -0.510 -0.152 -0.925 0.701 0.647 -0.072 RESID 419 (G): 1.987 ----- 0.443 0.900 ----- 0.134 RESID 420 (G): 0.404 ----- -1.142 -0.959 ----- 0.082 RESID 421 (E): -3.166 -0.499 -0.152 -0.307 0.534 0.272 RESID 422 (V): -0.759 -0.388 0.479 1.613 -0.652 0.068 RESID 423 (I): -0.595 -0.093 -0.079 -1.193 -0.611 0.510 RESID 424 (T): -1.610 0.431 0.480 -0.167 2.099 0.359 RESID 425 (A): -4.391 -0.419 -0.454 -0.073 0.999 -0.320 RESID 426 (S): -2.756 0.387 0.033 -1.680 1.002 0.261 RESID 427 (F): -8.414 0.240 1.170 0.313 -0.901 -0.125 RESID 428 (D): -9.699 0.242 -0.217 1.500 -0.076 0.571 RESID 429 (G): -0.788 ----- -1.170 0.631 ----- 0.003 RESID 430 (E): -2.015 -0.189 -1.238 -0.083 3.288 -0.183 RESID 431 (T): 0.077 -0.262 -0.945 0.850 0.850 -0.162 RESID 432 (H): -1.183 -0.425 -0.242 0.171 -0.202 0.055 RESID 433 (S): -0.325 -0.137 0.094 0.263 -0.087 0.009 RESID 434 (I): 4.883 -0.260 -1.087 0.155 1.829 0.370 RESID 435 (Q): 0.582 -0.463 0.937 -0.459 -1.019 -0.209 RESID 436 (L): -0.753 -0.693 ----- 1.229 -3.387 -0.001 RESID 437 (P): ----- -0.114 ----- 0.268 -1.067 ----- RESID 438 (P): ----- -0.546 0.078 0.603 -1.463 ----- RESID 439 (V): 4.390 -0.408 ----- 1.655 -0.657 0.323 RESID 440 (N): ----- 0.022 0.463 -0.017 0.492 ----- RESID 441 (S): -3.449 0.053 -0.394 -0.811 0.615 -0.507 RESID 442 (A): -0.909 -0.407 -0.467 0.273 -0.492 0.197 RESID 443 (S): -1.803 -0.278 0.936 0.190 -0.868 0.095 RESID 444 (F): 0.507 -0.301 1.632 3.280 0.374 -0.147 RESID 445 (A): -1.949 -0.214 -0.849 0.213 -0.301 0.252 RESID 446 (L): 0.358 -0.156 0.594 -0.008 -0.799 0.825 RESID 447 (R): 1.742 0.022 -0.263 0.160 0.358 -0.043 RESID 448 (F): 1.102 -0.603 1.612 0.002 -0.723 0.160 RESID 449 (L): 4.352 -0.679 -0.324 1.037 1.026 0.615 RESID 450 (E): -0.469 -0.072 0.484 -0.600 0.026 0.169 RESID 451 (N): 1.355 -0.144 -0.054 0.106 -0.378 0.192 RESID 452 (F): 2.333 0.034 0.375 -1.273 0.525 0.612 RESID 453 (C): -0.253 -0.077 -0.589 1.291 -1.053 0.338 RESID 454 (H): -1.901 0.002 2.451 -0.090 -1.305 -0.180 RESID 455 (S): 3.644 ----- -1.149 ----- -0.595 0.144 RESID 456 (L): -0.851 -0.350 -0.162 0.755 1.112 0.193 RESID 457 (Q): 1.307 -0.023 -0.703 0.041 -0.183 0.194 RESID 458 (C): -3.802 0.122 0.377 -2.273 -0.221 0.723 RESID 459 (D): -4.899 -0.497 0.774 2.200 -2.034 0.122 RESID 460 (N): 0.304 0.314 -1.100 -1.460 0.387 -0.113 RESID 461 (L): -0.520 -0.414 -0.580 0.768 1.602 -0.389 RESID 462 (L): 2.204 0.545 2.681 -1.124 -0.440 0.056 RESID 463 (S): 1.581 -0.044 -1.044 -1.398 -0.269 0.522 RESID 464 (S): 2.220 0.363 -1.103 0.243 0.614 -0.161 RESID 465 (Q): 0.594 -0.018 ----- -1.564 1.760 0.259 RESID 466 (P): ----- -1.643 0.322 -0.217 -0.661 ----- RESID 467 (F): 2.383 -0.121 -1.466 -0.568 0.926 -0.405 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 103 Average Difference: 0.421 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 123 Average Difference: 0.222 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.352 ppm Count: 104 Average Difference: 0.044 +/- 1.358 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 115 Average Difference: -0.222 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 108 Average Difference: -0.177 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 103 Average Difference: -0.056 +/- 0.426 ppm