For BMRB entry 19214: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 431 (A): HA 4.315 4.315 4.166 0.149 RESID 431 (A): C 177.643 177.643 178.044 -0.401 RESID 431 (A): CA 52.380 52.380 52.154 0.226 RESID 431 (A): CB 19.190 19.190 18.701 0.489 RESID 432 (V): N 120.312 120.312 123.033 -2.721 RESID 432 (V): HA 4.019 4.019 3.575 0.444 RESID 432 (V): C 175.763 175.763 176.990 -1.227 RESID 432 (V): CA 62.234 62.234 65.365 -3.131 RESID 432 (V): CB 33.009 33.009 32.039 0.970 RESID 432 (V): H 8.178 8.178 8.629 -0.451 RESID 433 (Q): N 124.379 124.379 118.528 5.851 RESID 433 (Q): CB 29.519 29.519 28.050 1.469 RESID 433 (Q): H 8.502 8.502 8.574 -0.072 RESID 435 (S): HA 4.069 4.069 4.235 -0.166 RESID 435 (S): C 178.994 178.994 175.956 3.038 RESID 435 (S): CA 60.511 60.511 61.276 -0.765 RESID 435 (S): CB 62.860 62.860 63.230 -0.370 RESID 436 (E): N 119.753 119.753 119.360 0.393 RESID 436 (E): HA 4.293 4.293 4.261 0.032 RESID 436 (E): C 176.644 176.644 175.855 0.789 RESID 436 (E): CA 56.016 56.016 56.015 0.001 RESID 436 (E): CB 30.335 30.335 29.691 0.644 RESID 436 (E): H 7.805 7.805 7.888 -0.083 RESID 437 (L): N 120.618 120.618 122.200 -1.582 RESID 437 (L): HA 4.150 4.150 4.190 -0.040 RESID 437 (L): CA 55.497 55.497 55.679 -0.182 RESID 437 (L): CB 43.460 43.460 41.373 2.087 RESID 437 (L): H 7.352 7.352 7.428 -0.076 RESID 440 (R): HA 3.240 3.240 3.963 -0.723 RESID 440 (R): C 175.895 175.895 177.966 -2.071 RESID 440 (R): CA 60.040 60.040 58.973 1.067 RESID 440 (R): CB 30.218 30.218 30.498 -0.280 RESID 441 (Q): N 117.761 117.761 117.915 -0.154 RESID 441 (Q): HA 3.894 3.894 4.336 -0.442 RESID 441 (Q): C 177.959 177.959 177.864 0.095 RESID 441 (Q): CA 58.904 58.904 58.389 0.515 RESID 441 (Q): CB 27.387 27.387 28.439 -1.052 RESID 441 (Q): H 8.075 8.075 8.073 0.002 RESID 442 (A): N 120.325 120.325 123.703 -3.378 RESID 442 (A): HA 4.142 4.142 4.066 0.076 RESID 442 (A): C 181.535 181.535 179.601 1.934 RESID 442 (A): CA 54.843 54.843 55.295 -0.452 RESID 442 (A): CB 18.746 18.746 17.919 0.827 RESID 442 (A): H 7.859 7.859 7.931 -0.072 RESID 443 (I): N 120.878 120.878 114.654 6.224 RESID 443 (I): HA 3.412 3.412 3.641 -0.229 RESID 443 (I): C 177.554 177.554 177.569 -0.015 RESID 443 (I): CA 65.839 65.839 64.418 1.421 RESID 443 (I): CB 37.236 37.236 37.155 0.081 RESID 443 (I): H 7.668 7.668 7.324 0.344 RESID 444 (F): N 119.157 119.157 120.414 -1.257 RESID 444 (F): HA 4.364 4.364 4.202 0.162 RESID 444 (F): C 178.054 178.054 177.911 0.143 RESID 444 (F): CA 58.952 58.952 61.520 -2.567 RESID 444 (F): CB 37.948 37.948 38.849 -0.901 RESID 444 (F): H 8.128 8.128 7.332 0.796 RESID 445 (E): N 116.382 116.382 118.205 -1.823 RESID 445 (E): HA 3.985 3.985 4.118 -0.133 RESID 445 (E): C 179.563 179.563 179.690 -0.127 RESID 445 (E): CA 59.156 59.156 59.603 -0.447 RESID 445 (E): CB 29.177 29.177 29.122 0.055 RESID 445 (E): H 8.711 8.711 9.153 -0.442 RESID 446 (T): N 118.118 118.118 116.689 1.429 RESID 446 (T): HA 4.066 4.066 4.132 -0.066 RESID 446 (T): C 175.861 175.861 176.482 -0.621 RESID 446 (T): CA 67.041 67.041 66.465 0.576 RESID 446 (T): CB 68.218 68.218 68.718 -0.500 RESID 446 (T): H 8.105 8.105 7.697 0.408 RESID 447 (L): N 121.874 121.874 121.872 0.002 RESID 447 (L): HA 3.852 3.852 3.872 -0.020 RESID 447 (L): C 179.512 179.512 178.993 0.519 RESID 447 (L): CA 58.956 58.956 58.034 0.922 RESID 447 (L): CB 42.493 42.493 41.318 1.175 RESID 447 (L): H 8.552 8.552 7.433 1.119 RESID 448 (V): N 108.313 108.313 118.461 -10.148 RESID 448 (V): HA 4.039 4.039 3.724 0.315 RESID 448 (V): C 177.323 177.323 176.672 0.651 RESID 448 (V): CA 64.562 64.562 66.089 -1.527 RESID 448 (V): CB 30.055 30.055 31.696 -1.641 RESID 448 (V): H 7.695 7.695 7.542 0.153 RESID 449 (A): N 124.683 124.683 121.654 3.029 RESID 449 (A): HA 4.246 4.246 4.022 0.224 RESID 449 (A): C 181.275 181.275 179.813 1.462 RESID 449 (A): CA 55.054 55.054 55.306 -0.252 RESID 449 (A): CB 18.528 18.528 18.134 0.394 RESID 449 (A): H 7.421 7.421 7.402 0.019 RESID 450 (K): N 118.092 118.092 118.315 -0.223 RESID 450 (K): HA 4.170 4.170 4.098 0.072 RESID 450 (K): C 180.083 180.083 179.116 0.967 RESID 450 (K): CA 58.219 58.219 59.195 -0.976 RESID 450 (K): CB 31.697 31.697 32.519 -0.822 RESID 450 (K): H 8.806 8.806 8.153 0.652 RESID 451 (G): N 108.217 108.217 108.407 -0.190 RESID 451 (G): C 173.724 173.724 175.904 -2.180 RESID 451 (G): CA 47.965 47.965 47.483 0.483 RESID 451 (G): H 8.816 8.816 8.775 0.041 RESID 452 (R): N 122.310 122.310 121.654 0.656 RESID 452 (R): HA 4.100 4.100 3.973 0.127 RESID 452 (R): C 178.908 178.908 177.738 1.170 RESID 452 (R): CA 60.504 60.504 59.597 0.907 RESID 452 (R): CB 30.208 30.208 30.358 -0.150 RESID 452 (R): H 8.190 8.190 8.196 -0.006 RESID 453 (E): N 119.749 119.749 118.188 1.561 RESID 453 (E): HA 4.076 4.076 4.221 -0.145 RESID 453 (E): C 178.638 178.638 178.795 -0.157 RESID 453 (E): CA 58.999 58.999 58.656 0.343 RESID 453 (E): CB 30.188 30.188 29.524 0.664 RESID 453 (E): H 7.872 7.872 7.554 0.318 RESID 454 (L): N 119.235 119.235 119.002 0.233 RESID 454 (L): HA 4.157 4.157 4.092 0.065 RESID 454 (L): C 178.446 178.446 178.708 -0.262 RESID 454 (L): CA 57.868 57.868 58.051 -0.183 RESID 454 (L): CB 43.001 43.001 42.377 0.624 RESID 454 (L): H 8.275 8.275 8.382 -0.107 RESID 455 (L): N 112.983 112.983 115.732 -2.749 RESID 455 (L): HA 4.406 4.406 4.149 0.257 RESID 455 (L): C 177.047 177.047 176.866 0.181 RESID 455 (L): CA 54.730 54.730 55.712 -0.982 RESID 455 (L): CB 43.848 43.848 42.335 1.513 RESID 455 (L): H 7.393 7.393 8.422 -1.029 RESID 456 (A): N 124.090 124.090 116.787 7.303 RESID 456 (A): HA 4.239 4.239 4.066 0.173 RESID 456 (A): C 177.010 177.010 177.353 -0.343 RESID 456 (A): CA 52.955 52.955 52.651 0.304 RESID 456 (A): CB 16.479 16.479 16.400 0.079 RESID 456 (A): H 8.567 8.567 7.593 0.974 RESID 457 (C): N 111.388 111.388 116.388 -5.000 RESID 457 (C): HA 5.658 5.658 4.408 1.250 RESID 457 (C): C 173.094 173.094 175.060 -1.966 RESID 457 (C): CA 54.770 54.770 58.046 -3.276 RESID 457 (C): CB 29.803 29.803 29.655 0.148 RESID 457 (C): H 6.942 6.942 7.594 -0.652 RESID 458 (D): N 117.058 117.058 118.391 -1.333 RESID 458 (D): HA 4.808 4.808 4.771 0.037 RESID 458 (D): C 175.313 175.313 175.578 -0.265 RESID 458 (D): CA 57.780 57.780 55.178 2.602 RESID 458 (D): CB 42.699 42.699 42.691 0.008 RESID 458 (D): H 7.157 7.157 8.459 -1.302 RESID 459 (R): N 117.570 117.570 118.156 -0.586 RESID 459 (R): HA 5.396 5.396 4.581 0.815 RESID 459 (R): C 174.465 174.465 173.639 0.826 RESID 459 (R): CA 55.628 55.628 55.667 -0.040 RESID 459 (R): CB 35.127 35.127 33.956 1.171 RESID 459 (R): H 7.946 7.946 7.572 0.374 RESID 460 (V): N 126.878 126.878 122.668 4.210 RESID 460 (V): HA 5.410 5.410 4.505 0.905 RESID 460 (V): C 174.698 174.698 173.814 0.884 RESID 460 (V): CA 61.229 61.229 61.400 -0.171 RESID 460 (V): CB 35.335 35.335 36.218 -0.883 RESID 460 (V): H 9.200 9.200 8.617 0.583 RESID 461 (I): N 120.070 120.070 119.558 0.512 RESID 461 (I): HA 5.198 5.198 4.760 0.438 RESID 461 (I): C 174.647 174.647 173.562 1.085 RESID 461 (I): CA 59.112 59.112 59.820 -0.708 RESID 461 (I): CB 42.959 42.959 42.080 0.879 RESID 461 (I): H 9.247 9.247 8.569 0.678 RESID 462 (V): N 118.676 118.676 121.720 -3.044 RESID 462 (V): HA 4.668 4.668 4.603 0.065 RESID 462 (V): C 173.970 173.970 175.093 -1.123 RESID 462 (V): CA 61.528 61.528 60.903 0.625 RESID 462 (V): CB 33.865 33.865 33.324 0.541 RESID 462 (V): H 7.400 7.400 8.693 -1.293 RESID 463 (Y): N 131.551 131.551 123.997 7.554 RESID 463 (Y): HA 4.937 4.937 5.458 -0.521 RESID 463 (Y): C 173.196 173.196 172.549 0.647 RESID 463 (Y): CA 55.589 55.589 55.467 0.122 RESID 463 (Y): CB 41.849 41.849 41.696 0.153 RESID 463 (Y): H 8.782 8.782 8.150 0.632 RESID 464 (A): N 127.436 127.436 122.964 4.472 RESID 464 (A): HA 4.418 4.418 4.475 -0.057 RESID 464 (A): C 175.095 175.095 174.409 0.686 RESID 464 (A): CA 50.422 50.422 49.633 0.789 RESID 464 (A): CB 22.676 22.676 22.444 0.232 RESID 464 (A): H 8.295 8.295 7.922 0.373 RESID 465 (F): N 116.385 116.385 119.656 -3.271 RESID 465 (F): HA 4.434 4.434 5.029 -0.595 RESID 465 (F): C 176.189 176.189 175.664 0.525 RESID 465 (F): CA 56.771 56.771 58.029 -1.258 RESID 465 (F): CB 42.082 42.082 39.439 2.643 RESID 465 (F): H 7.426 7.426 8.294 -0.868 RESID 466 (D): N 121.980 121.980 124.217 -2.237 RESID 466 (D): HA 4.765 4.765 4.428 0.337 RESID 466 (D): C 178.212 178.212 177.274 0.938 RESID 466 (D): CA 52.007 52.007 53.480 -1.473 RESID 466 (D): CB 41.201 41.201 42.222 -1.021 RESID 466 (D): H 8.012 8.012 7.795 0.217 RESID 467 (D): N 116.915 116.915 117.962 -1.047 RESID 467 (D): HA 4.146 4.146 4.378 -0.232 RESID 467 (D): C 176.189 176.189 175.315 0.874 RESID 467 (D): CA 56.172 56.172 54.820 1.352 RESID 467 (D): CB 40.189 40.189 39.895 0.294 RESID 467 (D): H 8.335 8.335 8.623 -0.288 RESID 468 (N): N 116.918 116.918 115.825 1.093 RESID 468 (N): HA 4.689 4.689 4.660 0.029 RESID 468 (N): C 174.068 174.068 175.263 -1.195 RESID 468 (N): CA 52.711 52.711 52.359 0.352 RESID 468 (N): CB 39.418 39.418 39.394 0.024 RESID 468 (N): H 8.237 8.237 7.988 0.249 RESID 469 (Y): N 113.180 113.180 114.770 -1.590 RESID 469 (Y): HA 3.614 3.614 4.283 -0.669 RESID 469 (Y): C 173.766 173.766 174.396 -0.630 RESID 469 (Y): CA 60.636 60.636 59.076 1.560 RESID 469 (Y): CB 34.697 34.697 35.088 -0.391 RESID 469 (Y): H 7.975 7.975 7.216 0.759 RESID 470 (V): N 120.871 120.871 117.912 2.959 RESID 470 (V): HA 4.100 4.100 4.323 -0.223 RESID 470 (V): CA 63.555 63.555 60.778 2.777 RESID 470 (V): CB 31.054 31.054 33.582 -2.528 RESID 470 (V): H 8.354 8.354 7.358 0.996 RESID 474 (V): HA 4.288 4.288 3.560 0.728 RESID 474 (V): C 175.489 175.489 176.162 -0.673 RESID 474 (V): CA 61.669 61.669 64.372 -2.703 RESID 474 (V): CB 32.382 32.382 31.422 0.960 RESID 475 (A): N 118.920 118.920 118.043 0.877 RESID 475 (A): HA 4.552 4.552 4.577 -0.025 RESID 475 (A): C 174.363 174.363 174.712 -0.349 RESID 475 (A): CA 52.023 52.023 51.456 0.567 RESID 475 (A): CB 23.339 23.339 22.302 1.036 RESID 475 (A): H 7.321 7.321 7.279 0.042 RESID 476 (E): N 121.933 121.933 121.985 -0.052 RESID 476 (E): HA 5.128 5.128 4.712 0.416 RESID 476 (E): C 173.921 173.921 175.194 -1.273 RESID 476 (E): CA 55.372 55.372 55.394 -0.022 RESID 476 (E): CB 35.144 35.144 33.180 1.964 RESID 476 (E): H 8.969 8.969 8.800 0.169 RESID 477 (S): N 121.397 121.397 122.899 -1.502 RESID 477 (S): HA 4.855 4.855 4.960 -0.105 RESID 477 (S): C 173.315 173.315 172.645 0.670 RESID 477 (S): CA 56.600 56.600 57.183 -0.583 RESID 477 (S): CB 64.022 64.022 64.335 -0.313 RESID 477 (S): H 9.069 9.069 8.586 0.483 RESID 478 (V): N 128.194 128.194 122.415 5.779 RESID 478 (V): HA 5.287 5.287 4.496 0.791 RESID 478 (V): C 173.093 173.093 174.744 -1.651 RESID 478 (V): CA 58.849 58.849 59.859 -1.010 RESID 478 (V): CB 35.764 35.764 34.673 1.091 RESID 478 (V): H 9.081 9.081 8.410 0.671 RESID 479 (A): N 129.566 129.566 130.136 -0.570 RESID 479 (A): HA 4.358 4.358 4.365 -0.007 RESID 479 (A): C 176.760 176.760 177.666 -0.906 RESID 479 (A): CA 52.215 52.215 52.318 -0.103 RESID 479 (A): CB 20.082 20.082 19.663 0.419 RESID 479 (A): H 8.688 8.688 8.353 0.335 RESID 480 (E): N 120.391 120.391 120.304 0.087 RESID 480 (E): HA 4.011 4.011 4.104 -0.093 RESID 480 (E): C 177.201 177.201 177.552 -0.351 RESID 480 (E): CA 58.178 58.178 58.367 -0.189 RESID 480 (E): CB 29.829 29.829 29.811 0.018 RESID 480 (E): H 8.531 8.531 8.602 -0.071 RESID 481 (G): N 110.913 110.913 110.668 0.245 RESID 481 (G): C 174.000 174.000 174.177 -0.177 RESID 481 (G): CA 44.644 44.644 44.366 0.278 RESID 481 (G): H 8.557 8.557 8.750 -0.193 RESID 482 (W): N 119.571 119.571 122.548 -2.977 RESID 482 (W): HA 5.200 5.200 5.026 0.174 RESID 482 (W): CA 53.641 53.641 54.338 -0.697 RESID 482 (W): CB 29.556 29.556 29.495 0.061 RESID 482 (W): H 7.066 7.066 7.263 -0.197 RESID 484 (Q): CB 28.700 28.700 28.601 0.099 RESID 485 (A): HA 4.021 4.021 4.200 -0.179 RESID 485 (A): C 180.181 180.181 178.555 1.626 RESID 485 (A): CA 55.328 55.328 54.374 0.953 RESID 485 (A): CB 18.537 18.537 18.688 -0.151 RESID 486 (R): N 114.901 114.901 116.363 -1.462 RESID 486 (R): HA 4.104 4.104 4.097 0.007 RESID 486 (R): C 176.165 176.165 176.459 -0.294 RESID 486 (R): CA 58.068 58.068 58.364 -0.296 RESID 486 (R): CB 29.624 29.624 29.191 0.433 RESID 486 (R): H 8.998 8.998 8.232 0.766 RESID 487 (D): N 117.227 117.227 118.532 -1.305 RESID 487 (D): HA 4.724 4.724 4.663 0.061 RESID 487 (D): C 175.859 175.859 176.209 -0.350 RESID 487 (D): CA 54.873 54.873 55.331 -0.458 RESID 487 (D): CB 41.415 41.415 40.957 0.458 RESID 487 (D): H 7.424 7.424 7.785 -0.361 RESID 488 (Q): N 117.558 117.558 119.287 -1.729 RESID 488 (Q): HA 4.471 4.471 4.499 -0.028 RESID 488 (Q): C 175.010 175.010 175.048 -0.038 RESID 488 (Q): CA 54.037 54.037 55.020 -0.983 RESID 488 (Q): CB 29.989 29.989 30.167 -0.178 RESID 488 (Q): H 7.548 7.548 8.162 -0.614 RESID 489 (V): N 122.991 122.991 125.075 -2.084 RESID 489 (V): HA 4.102 4.102 4.114 -0.012 RESID 489 (V): C 175.471 175.471 175.919 -0.448 RESID 489 (V): CA 62.947 62.947 61.335 1.612 RESID 489 (V): CB 31.473 31.473 32.536 -1.063 RESID 489 (V): H 8.426 8.426 8.497 -0.071 RESID 490 (I): N 128.401 128.401 128.999 -0.598 RESID 490 (I): HA 4.310 4.310 3.819 0.491 RESID 490 (I): H 8.474 8.474 8.461 0.013 RESID 491 (E): HA 4.361 4.361 4.145 0.216 RESID 491 (E): C 174.175 174.175 176.771 -2.596 RESID 491 (E): CA 54.874 54.874 58.023 -3.149 RESID 491 (E): CB 31.063 31.063 29.514 1.549 RESID 492 (D): N 117.270 117.270 120.336 -3.066 RESID 492 (D): HA 4.730 4.730 4.630 0.100 RESID 492 (D): CA 52.914 52.914 51.580 1.334 RESID 492 (D): CB 44.223 44.223 41.296 2.927 RESID 492 (D): H 6.870 6.870 8.169 -1.299 RESID 493 (P): C 178.700 178.700 177.251 1.449 RESID 493 (P): CA 63.429 63.429 63.285 0.144 RESID 493 (P): CB 32.064 32.064 32.845 -0.781 RESID 494 (C): N 121.800 121.800 116.691 5.109 RESID 494 (C): H 8.010 8.010 8.440 -0.430 RESID 495 (F): CB 36.800 36.800 39.298 -2.498 RESID 500 (V): C 177.132 177.132 177.264 -0.132 RESID 501 (E): N 117.783 117.783 119.464 -1.681 RESID 501 (E): C 178.329 178.329 177.764 0.565 RESID 501 (E): H 8.169 8.169 8.265 -0.096 RESID 502 (A): N 120.877 120.877 121.853 -0.976 RESID 502 (A): HA 3.976 3.976 3.890 0.086 RESID 502 (A): C 181.216 181.216 179.270 1.946 RESID 502 (A): CA 55.113 55.113 54.771 0.342 RESID 502 (A): CB 17.660 17.660 17.881 -0.221 RESID 502 (A): H 7.982 7.982 7.414 0.568 RESID 503 (Y): N 116.217 116.217 116.780 -0.563 RESID 503 (Y): HA 4.440 4.440 4.266 0.174 RESID 503 (Y): C 178.488 178.488 178.672 -0.184 RESID 503 (Y): CA 62.517 62.517 59.670 2.847 RESID 503 (Y): CB 38.834 38.834 37.695 1.139 RESID 503 (Y): H 7.310 7.310 7.030 0.280 RESID 504 (R): N 122.384 122.384 119.600 2.784 RESID 504 (R): HA 3.748 3.748 4.007 -0.259 RESID 504 (R): C 177.207 177.207 176.552 0.655 RESID 504 (R): CA 59.734 59.734 58.789 0.945 RESID 504 (R): CB 30.200 30.200 30.074 0.126 RESID 504 (R): H 8.424 8.424 7.622 0.802 RESID 505 (Q): N 112.682 112.682 115.129 -2.447 RESID 505 (Q): HA 4.220 4.220 4.436 -0.216 RESID 505 (Q): C 176.342 176.342 176.454 -0.112 RESID 505 (Q): CA 55.587 55.587 55.047 0.540 RESID 505 (Q): CB 28.591 28.591 29.543 -0.952 RESID 505 (Q): H 7.436 7.436 7.447 -0.011 RESID 506 (G): N 107.068 107.068 109.756 -2.688 RESID 506 (G): C 174.202 174.202 173.823 0.379 RESID 506 (G): CA 45.499 45.499 44.996 0.503 RESID 506 (G): H 7.910 7.910 8.045 -0.135 RESID 507 (R): N 123.044 123.044 120.133 2.911 RESID 507 (R): HA 3.857 3.857 4.213 -0.356 RESID 507 (R): C 172.375 172.375 175.629 -3.254 RESID 507 (R): CA 57.969 57.969 56.298 1.671 RESID 507 (R): CB 30.269 30.269 31.373 -1.104 RESID 507 (R): H 7.934 7.934 7.672 0.262 RESID 508 (I): N 120.600 120.600 123.038 -2.438 RESID 508 (I): HA 4.819 4.819 4.228 0.591 RESID 508 (I): C 177.238 177.238 174.907 2.331 RESID 508 (I): CA 59.801 59.801 60.631 -0.830 RESID 508 (I): CB 41.877 41.877 39.011 2.866 RESID 508 (I): H 7.572 7.572 8.214 -0.642 RESID 509 (Q): N 127.676 127.676 128.812 -1.136 RESID 509 (Q): HA 4.761 4.761 4.682 0.079 RESID 509 (Q): C 172.804 172.804 173.560 -0.756 RESID 509 (Q): CA 54.158 54.158 54.571 -0.413 RESID 509 (Q): CB 31.078 31.078 31.122 -0.044 RESID 509 (Q): H 8.894 8.894 8.388 0.506 RESID 510 (A): N 132.910 132.910 130.226 2.684 RESID 510 (A): HA 4.912 4.912 4.710 0.202 RESID 510 (A): C 175.581 175.581 176.425 -0.844 RESID 510 (A): CA 51.180 51.180 51.315 -0.135 RESID 510 (A): CB 19.939 19.939 20.752 -0.813 RESID 510 (A): H 9.110 9.110 8.691 0.419 RESID 511 (T): N 123.543 123.543 122.565 0.978 RESID 511 (T): HA 4.636 4.636 4.815 -0.179 RESID 511 (T): C 174.690 174.690 175.443 -0.753 RESID 511 (T): CA 61.883 61.883 61.890 -0.007 RESID 511 (T): CB 69.826 69.826 69.624 0.202 RESID 511 (T): H 9.525 9.525 8.278 1.247 RESID 512 (T): N 129.502 129.502 115.948 13.554 RESID 512 (T): HA 4.524 4.524 3.977 0.547 RESID 512 (T): C 172.791 172.791 173.803 -1.012 RESID 512 (T): CA 63.974 63.974 64.347 -0.373 RESID 512 (T): CB 69.199 69.199 69.116 0.083 RESID 512 (T): H 9.024 9.024 8.843 0.181 RESID 513 (D): N 113.203 113.203 116.325 -3.122 RESID 513 (D): HA 4.891 4.891 4.776 0.115 RESID 513 (D): C 179.282 179.282 175.790 3.492 RESID 513 (D): CA 51.637 51.637 53.304 -1.667 RESID 513 (D): CB 42.591 42.591 42.166 0.425 RESID 513 (D): H 7.263 7.263 7.807 -0.544 RESID 514 (I): N 122.554 122.554 121.236 1.318 RESID 514 (I): HA 3.595 3.595 3.926 -0.331 RESID 514 (I): C 175.984 175.984 176.555 -0.571 RESID 514 (I): CA 64.552 64.552 62.940 1.613 RESID 514 (I): CB 37.796 37.796 37.690 0.106 RESID 514 (I): H 9.465 9.465 8.783 0.682 RESID 515 (F): N 117.573 117.573 117.804 -0.231 RESID 515 (F): HA 4.399 4.399 4.274 0.125 RESID 515 (F): C 176.347 176.347 176.370 -0.023 RESID 515 (F): CA 59.346 59.346 60.044 -0.698 RESID 515 (F): CB 37.709 37.709 38.769 -1.060 RESID 515 (F): H 7.804 7.804 8.367 -0.563 RESID 516 (K): N 118.690 118.690 117.345 1.345 RESID 516 (K): HA 4.692 4.692 4.411 0.281 RESID 516 (K): C 175.821 175.821 175.461 0.360 RESID 516 (K): CA 54.851 54.851 55.634 -0.783 RESID 516 (K): CB 33.855 33.855 31.983 1.873 RESID 516 (K): H 7.559 7.559 7.673 -0.114 RESID 517 (A): N 121.471 121.471 120.958 0.513 RESID 517 (A): HA 4.530 4.530 4.560 -0.030 RESID 517 (A): CA 52.124 52.124 51.462 0.662 RESID 517 (A): CB 20.974 20.974 20.805 0.169 RESID 517 (A): H 7.219 7.219 7.208 0.011 RESID 518 (G): C 175.423 175.423 174.382 1.041 RESID 518 (G): CA 46.692 46.692 45.315 1.377 RESID 519 (L): N 119.857 119.857 118.486 1.371 RESID 519 (L): HA 4.348 4.348 4.141 0.207 RESID 519 (L): C 177.704 177.704 178.207 -0.503 RESID 519 (L): CA 54.535 54.535 55.840 -1.305 RESID 519 (L): CB 41.174 41.174 41.890 -0.716 RESID 519 (L): H 8.531 8.531 7.885 0.646 RESID 520 (T): N 113.386 113.386 108.264 5.122 RESID 520 (T): HA 4.260 4.260 3.854 0.406 RESID 520 (T): CA 61.653 61.653 63.360 -1.707 RESID 520 (T): CB 71.260 71.260 67.840 3.420 RESID 520 (T): H 9.352 9.352 8.498 0.854 RESID 522 (C): HA 4.385 4.385 4.398 -0.013 RESID 522 (C): C 175.903 175.903 174.349 1.554 RESID 522 (C): CA 58.664 58.664 58.867 -0.203 RESID 522 (C): CB 31.785 31.785 26.017 5.768 RESID 523 (H): N 125.416 125.416 120.526 4.890 RESID 523 (H): HA 4.430 4.430 4.398 0.032 RESID 523 (H): C 178.292 178.292 176.286 2.006 RESID 523 (H): CA 55.874 55.874 56.273 -0.399 RESID 523 (H): CB 33.792 33.792 30.641 3.151 RESID 523 (H): H 7.210 7.210 7.774 -0.564 RESID 524 (L): N 120.382 120.382 120.546 -0.164 RESID 524 (L): HA 3.447 3.447 3.584 -0.137 RESID 524 (L): C 179.772 179.772 178.161 1.611 RESID 524 (L): CA 58.643 58.643 58.776 -0.133 RESID 524 (L): CB 41.395 41.395 41.095 0.300 RESID 524 (L): H 8.407 8.407 8.624 -0.217 RESID 525 (N): N 115.617 115.617 116.770 -1.153 RESID 525 (N): HA 4.474 4.474 4.401 0.073 RESID 525 (N): C 176.493 176.493 176.980 -0.487 RESID 525 (N): CA 55.154 55.154 55.663 -0.509 RESID 525 (N): CB 38.056 38.056 37.643 0.413 RESID 525 (N): H 8.540 8.540 8.398 0.142 RESID 526 (Q): N 116.828 116.828 116.299 0.529 RESID 526 (Q): HA 4.004 4.004 4.358 -0.354 RESID 526 (Q): C 175.549 175.549 177.058 -1.509 RESID 526 (Q): CA 57.483 57.483 56.948 0.535 RESID 526 (Q): CB 29.433 29.433 29.763 -0.330 RESID 526 (Q): H 7.492 7.492 7.638 -0.146 RESID 527 (L): N 115.200 115.200 119.715 -4.515 RESID 527 (L): HA 4.064 4.064 4.393 -0.329 RESID 527 (L): C 178.808 178.808 177.873 0.935 RESID 527 (L): CA 55.460 55.460 55.935 -0.475 RESID 527 (L): CB 43.643 43.643 42.484 1.159 RESID 527 (L): H 6.803 6.803 8.042 -1.239 RESID 528 (R): N 121.174 121.174 120.285 0.889 RESID 528 (R): HA 4.230 4.230 4.398 -0.168 RESID 528 (R): CA 61.240 61.240 60.301 0.939 RESID 528 (R): CB 28.670 28.670 27.790 0.880 RESID 528 (R): H 8.763 8.763 8.606 0.157 RESID 529 (P): HA 4.397 4.397 4.267 0.130 RESID 529 (P): C 176.672 176.672 177.668 -0.996 RESID 529 (P): CA 65.693 65.693 65.237 0.456 RESID 529 (P): CB 30.983 30.983 31.199 -0.216 RESID 530 (L): N 112.952 112.952 115.166 -2.214 RESID 530 (L): HA 4.198 4.198 4.178 0.020 RESID 530 (L): C 176.746 176.746 176.708 0.038 RESID 530 (L): CA 53.564 53.564 55.172 -1.608 RESID 530 (L): CB 42.143 42.143 41.650 0.493 RESID 530 (L): H 6.762 6.762 7.996 -1.234 RESID 531 (K): N 114.491 114.491 113.790 0.701 RESID 531 (K): HA 3.921 3.921 3.984 -0.063 RESID 531 (K): C 173.427 173.427 175.642 -2.215 RESID 531 (K): CA 56.732 56.732 56.839 -0.107 RESID 531 (K): CB 28.329 28.329 29.815 -1.486 RESID 531 (K): H 8.319 8.319 7.909 0.410 RESID 532 (V): N 114.641 114.641 113.897 0.744 RESID 532 (V): HA 2.631 2.631 3.911 -1.280 RESID 532 (V): C 174.660 174.660 175.243 -0.583 RESID 532 (V): CA 65.644 65.644 62.946 2.698 RESID 532 (V): CB 32.120 32.120 30.797 1.323 RESID 532 (V): H 6.295 6.295 7.193 -0.898 RESID 533 (R): N 120.970 120.970 125.317 -4.347 RESID 533 (R): HA 4.473 4.473 4.373 0.100 RESID 533 (R): C 173.734 173.734 175.631 -1.897 RESID 533 (R): CA 55.062 55.062 56.945 -1.883 RESID 533 (R): CB 30.163 30.163 31.222 -1.059 RESID 533 (R): H 8.446 8.446 8.002 0.444 RESID 534 (A): N 123.443 123.443 119.208 4.235 RESID 534 (A): HA 4.842 4.842 4.799 0.043 RESID 534 (A): C 176.821 176.821 175.329 1.492 RESID 534 (A): CA 51.093 51.093 50.524 0.569 RESID 534 (A): CB 24.474 24.474 22.168 2.306 RESID 534 (A): H 8.477 8.477 7.454 1.023 RESID 535 (N): N 121.981 121.981 121.574 0.407 RESID 535 (N): HA 5.709 5.709 5.122 0.587 RESID 535 (N): C 171.453 171.453 172.926 -1.473 RESID 535 (N): CA 52.188 52.188 52.813 -0.625 RESID 535 (N): CB 44.081 44.081 42.551 1.530 RESID 535 (N): H 8.910 8.910 8.637 0.273 RESID 536 (L): N 132.341 132.341 126.837 5.504 RESID 536 (L): HA 5.104 5.104 4.254 0.850 RESID 536 (L): C 173.245 173.245 173.730 -0.485 RESID 536 (L): CA 53.812 53.812 53.656 0.157 RESID 536 (L): CB 41.977 41.977 44.662 -2.685 RESID 536 (L): H 9.242 9.242 7.584 1.658 RESID 537 (V): N 126.829 126.829 126.198 0.631 RESID 537 (V): HA 4.580 4.580 4.982 -0.402 RESID 537 (V): C 174.764 174.764 174.428 0.336 RESID 537 (V): CA 61.450 61.450 60.227 1.223 RESID 537 (V): CB 35.260 35.260 36.094 -0.834 RESID 537 (V): H 9.258 9.258 8.273 0.985 RESID 538 (V): N 120.280 120.280 118.431 1.849 RESID 538 (V): HA 5.240 5.240 4.763 0.477 RESID 538 (V): CA 56.785 56.785 57.903 -1.118 RESID 538 (V): CB 33.470 33.470 34.195 -0.725 RESID 538 (V): H 8.809 8.809 8.050 0.759 RESID 539 (P): HA 4.756 4.756 4.482 0.274 RESID 539 (P): C 175.826 175.826 175.591 0.235 RESID 539 (P): CA 62.754 62.754 62.739 0.015 RESID 539 (P): CB 34.400 34.400 32.449 1.951 RESID 540 (M): N 118.724 118.724 124.107 -5.383 RESID 540 (M): HA 4.397 4.397 4.822 -0.425 RESID 540 (M): C 173.839 173.839 173.913 -0.074 RESID 540 (M): CA 55.758 55.758 54.984 0.774 RESID 540 (M): CB 34.217 34.217 34.865 -0.648 RESID 540 (M): H 8.360 8.360 7.880 0.480 RESID 541 (V): N 125.320 125.320 120.388 4.932 RESID 541 (V): HA 5.100 5.100 5.272 -0.172 RESID 541 (V): C 174.569 174.569 174.018 0.551 RESID 541 (V): CA 60.526 60.526 59.289 1.237 RESID 541 (V): CB 34.461 34.461 35.204 -0.743 RESID 541 (V): H 8.383 8.383 8.101 0.282 RESID 542 (I): N 125.677 125.677 122.758 2.919 RESID 542 (I): HA 4.256 4.256 4.275 -0.019 RESID 542 (I): C 175.815 175.815 175.307 0.508 RESID 542 (I): CA 60.441 60.441 60.178 0.263 RESID 542 (I): CB 41.219 41.219 40.900 0.319 RESID 542 (I): H 8.470 8.470 8.984 -0.514 RESID 543 (D): N 130.204 130.204 125.269 4.935 RESID 543 (D): HA 4.150 4.150 4.367 -0.217 RESID 543 (D): CA 56.014 56.014 55.372 0.642 RESID 543 (D): CB 39.515 39.515 39.834 -0.319 RESID 543 (D): H 9.650 9.650 8.898 0.752 RESID 544 (D): HA 4.180 4.180 4.253 -0.073 RESID 544 (D): C 174.473 174.473 174.470 0.003 RESID 544 (D): CA 55.500 55.500 55.500 0.000 RESID 544 (D): CB 40.941 40.941 39.514 1.427 RESID 545 (Q): N 117.251 117.251 115.491 1.760 RESID 545 (Q): CA 53.533 53.533 54.279 -0.746 RESID 545 (Q): H 7.868 7.868 7.312 0.556 RESID 546 (L): C 174.500 174.500 175.336 -0.836 RESID 547 (F): N 130.200 130.200 128.253 1.947 RESID 547 (F): HA 4.650 4.650 4.688 -0.038 RESID 547 (F): C 176.033 176.033 174.638 1.395 RESID 547 (F): CA 59.700 59.700 58.317 1.383 RESID 547 (F): CB 40.800 40.800 42.170 -1.370 RESID 547 (F): H 9.120 9.120 8.240 0.880 RESID 548 (G): N 102.705 102.705 104.628 -1.923 RESID 548 (G): C 169.494 169.494 171.452 -1.958 RESID 548 (G): CA 46.008 46.008 45.471 0.537 RESID 548 (G): H 7.939 7.939 7.534 0.405 RESID 549 (L): N 118.437 118.437 118.283 0.154 RESID 549 (L): HA 4.870 4.870 4.809 0.061 RESID 549 (L): C 173.746 173.746 175.144 -1.398 RESID 549 (L): CA 53.108 53.108 54.781 -1.673 RESID 549 (L): CB 44.752 44.752 46.800 -2.048 RESID 549 (L): H 9.279 9.279 7.769 1.510 RESID 550 (L): N 127.359 127.359 122.807 4.552 RESID 550 (L): HA 4.881 4.881 4.698 0.183 RESID 550 (L): C 174.669 174.669 176.071 -1.402 RESID 550 (L): CA 54.216 54.216 54.690 -0.474 RESID 550 (L): CB 42.954 42.954 42.595 0.359 RESID 550 (L): H 9.068 9.068 8.046 1.022 RESID 551 (I): N 126.177 126.177 122.352 3.825 RESID 551 (I): HA 5.234 5.234 5.196 0.038 RESID 551 (I): C 173.709 173.709 174.393 -0.684 RESID 551 (I): CA 59.720 59.720 59.243 0.477 RESID 551 (I): CB 42.210 42.210 41.247 0.963 RESID 551 (I): H 8.584 8.584 7.966 0.618 RESID 552 (A): N 129.345 129.345 127.907 1.438 RESID 552 (A): HA 5.194 5.194 4.661 0.533 RESID 552 (A): C 175.549 175.549 175.376 0.173 RESID 552 (A): CA 49.380 49.380 50.465 -1.085 RESID 552 (A): CB 23.712 23.712 20.951 2.761 RESID 552 (A): H 9.709 9.709 7.983 1.726 RESID 553 (H): N 115.303 115.303 122.089 -6.786 RESID 553 (H): HA 6.162 6.162 5.195 0.967 RESID 553 (H): C 177.121 177.121 174.439 2.682 RESID 553 (H): CA 51.965 51.965 54.386 -2.421 RESID 553 (H): CB 36.593 36.593 32.090 4.503 RESID 553 (H): H 9.151 9.151 8.155 0.996 RESID 554 (Q): N 124.107 124.107 124.783 -0.676 RESID 554 (Q): HA 4.540 4.540 4.377 0.163 RESID 554 (Q): C 174.320 174.320 174.881 -0.561 RESID 554 (Q): CA 55.976 55.976 55.215 0.761 RESID 554 (Q): CB 30.828 30.828 29.608 1.220 RESID 554 (Q): H 8.647 8.647 9.015 -0.368 RESID 555 (A): N 136.582 136.582 130.400 6.182 RESID 555 (A): HA 4.617 4.617 4.581 0.036 RESID 555 (A): C 177.422 177.422 177.223 0.199 RESID 555 (A): CA 52.406 52.406 52.531 -0.125 RESID 555 (A): CB 19.553 19.553 18.134 1.419 RESID 555 (A): H 11.550 11.550 8.672 2.878 RESID 556 (S): N 111.945 111.945 112.638 -0.693 RESID 556 (S): HA 4.044 4.044 4.538 -0.494 RESID 556 (S): C 174.912 174.912 173.530 1.382 RESID 556 (S): CA 61.145 61.145 59.296 1.849 RESID 556 (S): CB 62.905 62.905 64.346 -1.441 RESID 556 (S): H 8.083 8.083 8.021 0.062 RESID 557 (E): N 117.238 117.238 116.281 0.957 RESID 557 (E): CA 53.900 53.900 54.547 -0.647 RESID 557 (E): CB 30.171 30.171 30.005 0.166 RESID 557 (E): H 7.318 7.318 7.444 -0.126 RESID 558 (P): HA 4.194 4.194 4.418 -0.224 RESID 558 (P): C 174.855 174.855 175.592 -0.737 RESID 558 (P): CA 62.915 62.915 63.028 -0.113 RESID 558 (P): CB 32.862 32.862 32.200 0.662 RESID 559 (R): N 121.957 121.957 122.000 -0.043 RESID 559 (R): HA 3.945 3.945 4.348 -0.403 RESID 559 (R): C 171.134 171.134 174.652 -3.518 RESID 559 (R): CA 55.538 55.538 53.958 1.580 RESID 559 (R): CB 33.169 33.169 31.485 1.684 RESID 559 (R): H 7.836 7.836 7.988 -0.152 RESID 560 (Q): N 126.067 126.067 122.784 3.283 RESID 560 (Q): HA 4.372 4.372 3.631 0.741 RESID 560 (Q): C 175.848 175.848 175.064 0.784 RESID 560 (Q): CA 53.622 53.622 54.537 -0.915 RESID 560 (Q): CB 27.811 27.811 28.590 -0.779 RESID 560 (Q): H 8.332 8.332 8.233 0.099 RESID 561 (W): N 133.373 133.373 126.577 6.796 RESID 561 (W): HA 4.522 4.522 4.487 0.035 RESID 561 (W): C 176.141 176.141 176.457 -0.316 RESID 561 (W): CA 56.337 56.337 56.843 -0.506 RESID 561 (W): CB 28.840 28.840 29.595 -0.755 RESID 561 (W): H 7.982 7.982 7.257 0.725 RESID 562 (Q): N 124.678 124.678 121.251 3.427 RESID 562 (Q): HA 4.454 4.454 4.550 -0.096 RESID 562 (Q): C 177.088 177.088 177.069 0.019 RESID 562 (Q): CA 54.676 54.676 54.561 0.115 RESID 562 (Q): CB 30.526 30.526 30.521 0.005 RESID 562 (Q): H 9.763 9.763 8.499 1.264 RESID 563 (E): N 124.545 124.545 125.446 -0.901 RESID 563 (E): HA 3.907 3.907 3.989 -0.082 RESID 563 (E): C 178.742 178.742 178.570 0.172 RESID 563 (E): CA 61.275 61.275 60.290 0.985 RESID 563 (E): CB 29.149 29.149 29.325 -0.176 RESID 563 (E): H 9.210 9.210 9.025 0.185 RESID 564 (I): N 115.275 115.275 119.250 -3.975 RESID 564 (I): HA 4.208 4.208 4.029 0.179 RESID 564 (I): C 177.462 177.462 178.136 -0.674 RESID 564 (I): CA 63.380 63.380 63.629 -0.249 RESID 564 (I): CB 37.828 37.828 36.544 1.284 RESID 564 (I): H 8.496 8.496 8.107 0.389 RESID 565 (E): N 121.174 121.174 120.700 0.474 RESID 565 (E): HA 4.009 4.009 4.093 -0.084 RESID 565 (E): C 178.217 178.217 179.529 -1.312 RESID 565 (E): CA 58.713 58.713 59.842 -1.129 RESID 565 (E): CB 29.685 29.685 29.497 0.188 RESID 565 (E): H 6.668 6.668 8.365 -1.697 RESID 566 (I): N 119.747 119.747 120.614 -0.867 RESID 566 (I): HA 3.387 3.387 3.719 -0.332 RESID 566 (I): C 178.911 178.911 177.790 1.121 RESID 566 (I): CA 66.484 66.484 65.810 0.674 RESID 566 (I): CB 38.410 38.410 37.912 0.498 RESID 566 (I): H 8.165 8.165 8.840 -0.675 RESID 567 (D): N 120.827 120.827 120.610 0.217 RESID 567 (D): HA 4.373 4.373 4.381 -0.008 RESID 567 (D): C 179.462 179.462 179.008 0.454 RESID 567 (D): CA 57.949 57.949 57.106 0.843 RESID 567 (D): CB 40.516 40.516 40.702 -0.186 RESID 567 (D): H 8.574 8.574 7.778 0.796 RESID 568 (Q): N 118.625 118.625 118.881 -0.256 RESID 568 (Q): HA 4.140 4.140 4.057 0.083 RESID 568 (Q): C 179.204 179.204 178.708 0.496 RESID 568 (Q): CA 59.294 59.294 58.738 0.556 RESID 568 (Q): CB 29.558 29.558 28.932 0.626 RESID 568 (Q): H 8.321 8.321 8.092 0.229 RESID 569 (F): N 124.764 124.764 120.760 4.004 RESID 569 (F): HA 4.310 4.310 4.186 0.124 RESID 569 (F): C 177.387 177.387 177.080 0.307 RESID 569 (F): CA 61.106 61.106 60.446 0.660 RESID 569 (F): CB 40.452 40.452 39.225 1.227 RESID 569 (F): H 8.999 8.999 8.386 0.613 RESID 570 (S): N 113.882 113.882 114.891 -1.009 RESID 570 (S): HA 4.145 4.145 3.950 0.195 RESID 570 (S): C 177.181 177.181 176.904 0.277 RESID 570 (S): CA 61.933 61.933 61.845 0.088 RESID 570 (S): CB 63.049 63.049 62.859 0.189 RESID 570 (S): H 8.979 8.979 8.670 0.309 RESID 571 (E): N 123.710 123.710 122.088 1.622 RESID 571 (E): HA 4.146 4.146 4.036 0.110 RESID 571 (E): C 179.006 179.006 179.019 -0.013 RESID 571 (E): CA 59.437 59.437 58.903 0.534 RESID 571 (E): CB 29.269 29.269 29.304 -0.035 RESID 571 (E): H 8.282 8.282 7.858 0.424 RESID 572 (L): N 123.115 123.115 121.313 1.802 RESID 572 (L): HA 4.030 4.030 3.954 0.076 RESID 572 (L): C 178.204 178.204 178.239 -0.035 RESID 572 (L): CA 58.186 58.186 57.912 0.274 RESID 572 (L): CB 41.303 41.303 41.567 -0.264 RESID 572 (L): H 7.722 7.722 7.597 0.125 RESID 573 (A): N 120.384 120.384 120.276 0.108 RESID 573 (A): HA 3.703 3.703 3.911 -0.208 RESID 573 (A): C 180.276 180.276 179.571 0.705 RESID 573 (A): CA 55.577 55.577 54.742 0.835 RESID 573 (A): CB 19.090 19.090 18.061 1.029 RESID 573 (A): H 7.701 7.701 7.459 0.242 RESID 574 (S): N 116.150 116.150 113.821 2.329 RESID 574 (S): HA 4.373 4.373 4.134 0.239 RESID 574 (S): C 177.259 177.259 176.505 0.754 RESID 574 (S): CA 61.851 61.851 61.391 0.460 RESID 574 (S): CB 62.460 62.460 62.492 -0.032 RESID 574 (S): H 8.679 8.679 8.053 0.626 RESID 575 (T): N 120.316 120.316 117.621 2.695 RESID 575 (T): HA 3.985 3.985 3.990 -0.005 RESID 575 (T): C 177.023 177.023 176.526 0.497 RESID 575 (T): CA 66.859 66.859 66.719 0.140 RESID 575 (T): CB 68.370 68.370 68.565 -0.195 RESID 575 (T): H 8.685 8.685 7.954 0.731 RESID 576 (G): N 107.996 107.996 108.909 -0.913 RESID 576 (G): C 174.096 174.096 175.836 -1.740 RESID 576 (G): CA 47.730 47.730 47.285 0.445 RESID 576 (G): H 8.565 8.565 7.882 0.683 RESID 577 (S): N 118.026 118.026 118.067 -0.041 RESID 577 (S): HA 3.840 3.840 3.967 -0.127 RESID 577 (S): CA 63.146 63.146 62.298 0.848 RESID 577 (S): H 8.425 8.425 7.354 1.071 RESID 578 (L): HA 3.700 3.700 3.936 -0.236 RESID 578 (L): C 179.316 179.316 179.155 0.161 RESID 578 (L): CA 57.995 57.995 57.673 0.322 RESID 578 (L): CB 41.739 41.739 41.500 0.239 RESID 579 (V): N 122.330 122.330 118.432 3.898 RESID 579 (V): CB 31.123 31.123 31.626 -0.503 RESID 579 (V): H 8.773 8.773 7.218 1.556 RESID 584 (H): HA 4.332 4.332 4.244 0.088 RESID 584 (H): C 177.320 177.320 177.634 -0.314 RESID 584 (H): CA 59.034 59.034 59.852 -0.819 RESID 584 (H): CB 29.981 29.981 29.756 0.225 RESID 585 (F): N 118.557 118.557 119.626 -1.069 RESID 585 (F): HA 4.316 4.316 4.199 0.117 RESID 585 (F): C 178.195 178.195 176.752 1.443 RESID 585 (F): CA 60.326 60.326 61.186 -0.860 RESID 585 (F): CB 38.773 38.773 39.458 -0.685 RESID 585 (F): H 8.065 8.065 7.589 0.476 RESID 586 (L): N 121.964 121.964 120.121 1.843 RESID 586 (L): HA 4.060 4.060 3.755 0.305 RESID 586 (L): C 178.863 178.863 178.988 -0.125 RESID 586 (L): CA 57.423 57.423 58.547 -1.124 RESID 586 (L): CB 42.042 42.042 41.636 0.406 RESID 586 (L): H 8.153 8.153 8.743 -0.590 RESID 587 (E): N 119.163 119.163 118.213 0.950 RESID 587 (E): HA 4.016 4.016 3.867 0.149 RESID 587 (E): C 178.330 178.330 179.270 -0.940 RESID 587 (E): CA 58.475 58.475 59.556 -1.081 RESID 587 (E): CB 29.825 29.825 29.254 0.571 RESID 587 (E): H 8.234 8.234 8.861 -0.627 RESID 588 (Q): N 118.390 118.390 118.410 -0.020 RESID 588 (Q): HA 4.136 4.136 4.045 0.091 RESID 588 (Q): C 177.452 177.452 178.394 -0.942 RESID 588 (Q): CA 57.188 57.188 58.158 -0.970 RESID 588 (Q): CB 28.932 28.932 28.305 0.627 RESID 588 (Q): H 8.003 8.003 7.482 0.521 RESID 589 (T): N 115.070 115.070 117.868 -2.798 RESID 589 (T): HA 4.136 4.136 3.683 0.453 RESID 589 (T): C 175.620 175.620 176.626 -1.006 RESID 589 (T): CA 63.840 63.840 66.347 -2.507 RESID 589 (T): CB 69.380 69.380 68.286 1.094 RESID 589 (T): H 7.957 7.957 8.072 -0.115 RESID 590 (I): N 122.655 122.655 120.567 2.088 RESID 590 (I): HA 3.926 3.926 3.644 0.282 RESID 590 (I): C 176.914 176.914 178.059 -1.145 RESID 590 (I): CA 62.663 62.663 64.890 -2.227 RESID 590 (I): CB 38.222 38.222 37.664 0.558 RESID 590 (I): H 7.985 7.985 8.115 -0.130 RESID 591 (A): N 125.105 125.105 121.930 3.175 RESID 591 (A): HA 4.181 4.181 4.029 0.152 RESID 591 (A): C 178.466 178.466 178.947 -0.481 RESID 591 (A): CA 53.502 53.502 54.738 -1.236 RESID 591 (A): CB 18.788 18.788 18.094 0.694 RESID 591 (A): H 8.086 8.086 7.651 0.435 RESID 592 (S): N 113.591 113.591 112.530 1.061 RESID 592 (S): HA 4.298 4.298 4.268 0.030 RESID 592 (S): C 174.886 174.886 175.163 -0.277 RESID 592 (S): CA 58.939 58.939 58.705 0.234 RESID 592 (S): CB 63.738 63.738 63.584 0.153 RESID 592 (S): H 7.957 7.957 7.586 0.371 N HA C CA CB H RESID 432 (V): -2.721 0.444 -1.227 -3.131 0.970 -0.451 RESID 433 (Q): 5.851 ----- ----- ----- 1.469 -0.072 RESID 435 (S): ----- -0.166 3.038 -0.765 -0.370 ----- RESID 436 (E): 0.393 0.032 0.789 0.001 0.644 -0.083 RESID 437 (L): -1.582 -0.040 ----- -0.182 2.087 -0.076 RESID 440 (R): ----- -0.723 -2.071 1.067 -0.280 ----- RESID 441 (Q): -0.154 -0.442 0.095 0.515 -1.052 0.002 RESID 442 (A): -3.378 0.076 1.934 -0.452 0.827 -0.072 RESID 443 (I): 6.224 -0.229 -0.015 1.421 0.081 0.344 RESID 444 (F): -1.257 0.162 0.143 -2.567 -0.901 0.796 RESID 445 (E): -1.823 -0.133 -0.127 -0.447 0.055 -0.442 RESID 446 (T): 1.429 -0.066 -0.621 0.576 -0.500 0.408 RESID 447 (L): 0.002 -0.020 0.519 0.922 1.175 1.119 RESID 448 (V): -10.148 0.315 0.651 -1.527 -1.641 0.153 RESID 449 (A): 3.029 0.224 1.462 -0.252 0.394 0.019 RESID 450 (K): -0.223 0.072 0.967 -0.976 -0.822 0.652 RESID 451 (G): -0.190 ----- -2.180 0.483 ----- 0.041 RESID 452 (R): 0.656 0.127 1.170 0.907 -0.150 -0.006 RESID 453 (E): 1.561 -0.145 -0.157 0.343 0.664 0.318 RESID 454 (L): 0.233 0.065 -0.262 -0.183 0.624 -0.107 RESID 455 (L): -2.749 0.257 0.181 -0.982 1.513 -1.029 RESID 456 (A): 7.303 0.173 -0.343 0.304 0.079 0.974 RESID 457 (C): -5.000 1.250 -1.966 -3.276 0.148 -0.652 RESID 458 (D): -1.333 0.037 -0.265 2.602 0.008 -1.302 RESID 459 (R): -0.586 0.815 0.826 -0.040 1.171 0.374 RESID 460 (V): 4.210 0.905 0.884 -0.171 -0.883 0.583 RESID 461 (I): 0.512 0.438 1.085 -0.708 0.879 0.678 RESID 462 (V): -3.044 0.065 -1.123 0.625 0.541 -1.293 RESID 463 (Y): 7.554 -0.521 0.647 0.122 0.153 0.632 RESID 464 (A): 4.472 -0.057 0.686 0.789 0.232 0.373 RESID 465 (F): -3.271 -0.595 0.525 -1.258 2.643 -0.868 RESID 466 (D): -2.237 0.337 0.938 -1.473 -1.021 0.217 RESID 467 (D): -1.047 -0.232 0.874 1.352 0.294 -0.288 RESID 468 (N): 1.093 0.029 -1.195 0.352 0.024 0.249 RESID 469 (Y): -1.590 -0.669 -0.630 1.560 -0.391 0.759 RESID 470 (V): 2.959 -0.223 ----- 2.777 -2.528 0.996 RESID 474 (V): ----- 0.728 -0.673 -2.703 0.960 ----- RESID 475 (A): 0.877 -0.025 -0.349 0.567 1.036 0.042 RESID 476 (E): -0.052 0.416 -1.273 -0.022 1.964 0.169 RESID 477 (S): -1.502 -0.105 0.670 -0.583 -0.313 0.483 RESID 478 (V): 5.779 0.791 -1.651 -1.010 1.091 0.671 RESID 479 (A): -0.570 -0.007 -0.906 -0.103 0.419 0.335 RESID 480 (E): 0.087 -0.093 -0.351 -0.189 0.018 -0.071 RESID 481 (G): 0.245 ----- -0.177 0.278 ----- -0.193 RESID 482 (W): -2.977 0.174 ----- -0.697 0.061 -0.197 RESID 484 (Q): ----- ----- ----- ----- 0.099 ----- RESID 485 (A): ----- -0.179 1.626 0.953 -0.151 ----- RESID 486 (R): -1.462 0.007 -0.294 -0.296 0.433 0.766 RESID 487 (D): -1.305 0.061 -0.350 -0.458 0.458 -0.361 RESID 488 (Q): -1.729 -0.028 -0.038 -0.983 -0.178 -0.614 RESID 489 (V): -2.084 -0.012 -0.448 1.612 -1.063 -0.071 RESID 490 (I): -0.598 0.491 ----- ----- ----- 0.013 RESID 491 (E): ----- 0.216 -2.596 -3.149 1.549 ----- RESID 492 (D): -3.066 0.100 ----- 1.334 2.927 -1.299 RESID 493 (P): ----- ----- 1.449 0.144 -0.781 ----- RESID 494 (C): 5.109 ----- ----- ----- ----- -0.430 RESID 495 (F): ----- ----- ----- ----- -2.498 ----- RESID 500 (V): ----- ----- -0.132 ----- ----- ----- RESID 501 (E): -1.681 ----- 0.565 ----- ----- -0.096 RESID 502 (A): -0.976 0.086 1.946 0.342 -0.221 0.568 RESID 503 (Y): -0.563 0.174 -0.184 2.847 1.139 0.280 RESID 504 (R): 2.784 -0.259 0.655 0.945 0.126 0.802 RESID 505 (Q): -2.447 -0.216 -0.112 0.540 -0.952 -0.011 RESID 506 (G): -2.688 ----- 0.379 0.503 ----- -0.135 RESID 507 (R): 2.911 -0.356 -3.254 1.671 -1.104 0.262 RESID 508 (I): -2.438 0.591 2.331 -0.830 2.866 -0.642 RESID 509 (Q): -1.136 0.079 -0.756 -0.413 -0.044 0.506 RESID 510 (A): 2.684 0.202 -0.844 -0.135 -0.813 0.419 RESID 511 (T): 0.978 -0.179 -0.753 -0.007 0.202 1.247 RESID 512 (T): 13.554 0.547 -1.012 -0.373 0.083 0.181 RESID 513 (D): -3.122 0.115 3.492 -1.667 0.425 -0.544 RESID 514 (I): 1.318 -0.331 -0.571 1.613 0.106 0.682 RESID 515 (F): -0.231 0.125 -0.023 -0.698 -1.060 -0.563 RESID 516 (K): 1.345 0.281 0.360 -0.783 1.873 -0.114 RESID 517 (A): 0.513 -0.030 ----- 0.662 0.169 0.011 RESID 518 (G): ----- ----- 1.041 1.377 ----- ----- RESID 519 (L): 1.371 0.207 -0.503 -1.305 -0.716 0.646 RESID 520 (T): 5.122 0.406 ----- -1.707 3.420 0.854 RESID 522 (C): ----- -0.013 1.554 -0.203 5.768 ----- RESID 523 (H): 4.890 0.032 2.006 -0.399 3.151 -0.564 RESID 524 (L): -0.164 -0.137 1.611 -0.133 0.300 -0.217 RESID 525 (N): -1.153 0.073 -0.487 -0.509 0.413 0.142 RESID 526 (Q): 0.529 -0.354 -1.509 0.535 -0.330 -0.146 RESID 527 (L): -4.515 -0.329 0.935 -0.475 1.159 -1.239 RESID 528 (R): 0.889 -0.168 ----- 0.939 0.880 0.157 RESID 529 (P): ----- 0.130 -0.996 0.456 -0.216 ----- RESID 530 (L): -2.214 0.020 0.038 -1.608 0.493 -1.234 RESID 531 (K): 0.701 -0.063 -2.215 -0.107 -1.486 0.410 RESID 532 (V): 0.744 -1.280 -0.583 2.698 1.323 -0.898 RESID 533 (R): -4.347 0.100 -1.897 -1.883 -1.059 0.444 RESID 534 (A): 4.235 0.043 1.492 0.569 2.306 1.023 RESID 535 (N): 0.407 0.587 -1.473 -0.625 1.530 0.273 RESID 536 (L): 5.504 0.850 -0.485 0.157 -2.685 1.658 RESID 537 (V): 0.631 -0.402 0.336 1.223 -0.834 0.985 RESID 538 (V): 1.849 0.477 ----- -1.118 -0.725 0.759 RESID 539 (P): ----- 0.274 0.235 0.015 1.951 ----- RESID 540 (M): -5.383 -0.425 -0.074 0.774 -0.648 0.480 RESID 541 (V): 4.932 -0.172 0.551 1.237 -0.743 0.282 RESID 542 (I): 2.919 -0.019 0.508 0.263 0.319 -0.514 RESID 543 (D): 4.935 -0.217 ----- 0.642 -0.319 0.752 RESID 544 (D): ----- -0.073 0.003 0.000 1.427 ----- RESID 545 (Q): 1.760 ----- ----- -0.746 ----- 0.556 RESID 546 (L): ----- ----- -0.836 ----- ----- ----- RESID 547 (F): 1.947 -0.038 1.395 1.383 -1.370 0.880 RESID 548 (G): -1.923 ----- -1.958 0.537 ----- 0.405 RESID 549 (L): 0.154 0.061 -1.398 -1.673 -2.048 1.510 RESID 550 (L): 4.552 0.183 -1.402 -0.474 0.359 1.022 RESID 551 (I): 3.825 0.038 -0.684 0.477 0.963 0.618 RESID 552 (A): 1.438 0.533 0.173 -1.085 2.761 1.726 RESID 553 (H): -6.786 0.967 2.682 -2.421 4.503 0.996 RESID 554 (Q): -0.676 0.163 -0.561 0.761 1.220 -0.368 RESID 555 (A): 6.182 0.036 0.199 -0.125 1.419 2.878 RESID 556 (S): -0.693 -0.494 1.382 1.849 -1.441 0.062 RESID 557 (E): 0.957 ----- ----- -0.647 0.166 -0.126 RESID 558 (P): ----- -0.224 -0.737 -0.113 0.662 ----- RESID 559 (R): -0.043 -0.403 -3.518 1.580 1.684 -0.152 RESID 560 (Q): 3.283 0.741 0.784 -0.915 -0.779 0.099 RESID 561 (W): 6.796 0.035 -0.316 -0.506 -0.755 0.725 RESID 562 (Q): 3.427 -0.096 0.019 0.115 0.005 1.264 RESID 563 (E): -0.901 -0.082 0.172 0.985 -0.176 0.185 RESID 564 (I): -3.975 0.179 -0.674 -0.249 1.284 0.389 RESID 565 (E): 0.474 -0.084 -1.312 -1.129 0.188 -1.697 RESID 566 (I): -0.867 -0.332 1.121 0.674 0.498 -0.675 RESID 567 (D): 0.217 -0.008 0.454 0.843 -0.186 0.796 RESID 568 (Q): -0.256 0.083 0.496 0.556 0.626 0.229 RESID 569 (F): 4.004 0.124 0.307 0.660 1.227 0.613 RESID 570 (S): -1.009 0.195 0.277 0.088 0.189 0.309 RESID 571 (E): 1.622 0.110 -0.013 0.534 -0.035 0.424 RESID 572 (L): 1.802 0.076 -0.035 0.274 -0.264 0.125 RESID 573 (A): 0.108 -0.208 0.705 0.835 1.029 0.242 RESID 574 (S): 2.329 0.239 0.754 0.460 -0.032 0.626 RESID 575 (T): 2.695 -0.005 0.497 0.140 -0.195 0.731 RESID 576 (G): -0.913 ----- -1.740 0.445 ----- 0.683 RESID 577 (S): -0.041 -0.127 ----- 0.848 ----- 1.071 RESID 578 (L): ----- -0.236 0.161 0.322 0.239 ----- RESID 579 (V): 3.898 ----- ----- ----- -0.503 1.556 RESID 584 (H): ----- 0.088 -0.314 -0.819 0.225 ----- RESID 585 (F): -1.069 0.117 1.443 -0.860 -0.685 0.476 RESID 586 (L): 1.843 0.305 -0.125 -1.124 0.406 -0.590 RESID 587 (E): 0.950 0.149 -0.940 -1.081 0.571 -0.627 RESID 588 (Q): -0.020 0.091 -0.942 -0.970 0.627 0.521 RESID 589 (T): -2.798 0.453 -1.006 -2.507 1.094 -0.115 RESID 590 (I): 2.088 0.282 -1.145 -2.227 0.558 -0.130 RESID 591 (A): 3.175 0.152 -0.481 -1.236 0.694 0.435 RESID 592 (S): 1.061 0.030 -0.277 0.234 0.153 0.371 DATA CS_STAT_INFO N RMS: 3.219 ppm Count: 127 Average Difference: -0.576 +/- 3.180 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 139 Average Difference: -0.061 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 128 Average Difference: 0.045 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 137 Average Difference: 0.059 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 133 Average Difference: -0.338 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 127 Average Difference: -0.214 +/- 0.685 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 431 (A): HA 4.315 4.315 4.266 0.049 RESID 431 (A): C 177.643 177.643 178.447 -0.804 RESID 431 (A): CA 52.380 52.380 52.067 0.313 RESID 431 (A): CB 19.190 19.190 19.416 -0.226 RESID 432 (V): N 120.312 120.312 119.423 0.889 RESID 432 (V): HA 4.019 4.019 4.164 -0.145 RESID 432 (V): C 175.763 175.763 177.439 -1.676 RESID 432 (V): CA 62.234 62.234 63.758 -1.524 RESID 432 (V): CB 33.009 33.009 31.937 1.072 RESID 432 (V): H 8.178 8.178 8.329 -0.151 RESID 433 (Q): N 124.379 124.379 119.712 4.667 RESID 433 (Q): CB 29.519 29.519 28.346 1.173 RESID 433 (Q): H 8.502 8.502 8.582 -0.080 RESID 435 (S): HA 4.069 4.069 4.163 -0.094 RESID 435 (S): C 178.994 178.994 175.476 3.518 RESID 435 (S): CA 60.511 60.511 60.968 -0.457 RESID 435 (S): CB 62.860 62.860 63.070 -0.210 RESID 436 (E): N 119.753 119.753 119.265 0.488 RESID 436 (E): HA 4.293 4.293 4.294 -0.001 RESID 436 (E): C 176.644 176.644 176.207 0.437 RESID 436 (E): CA 56.016 56.016 56.478 -0.462 RESID 436 (E): CB 30.335 30.335 29.944 0.391 RESID 436 (E): H 7.805 7.805 7.604 0.201 RESID 437 (L): N 120.618 120.618 121.040 -0.422 RESID 437 (L): HA 4.150 4.150 4.516 -0.366 RESID 437 (L): CA 55.497 55.497 54.315 1.183 RESID 437 (L): CB 43.460 43.460 42.024 1.436 RESID 437 (L): H 7.352 7.352 7.545 -0.193 RESID 440 (R): HA 3.240 3.240 4.054 -0.814 RESID 440 (R): C 175.895 175.895 178.084 -2.189 RESID 440 (R): CA 60.040 60.040 59.251 0.789 RESID 440 (R): CB 30.218 30.218 30.488 -0.271 RESID 441 (Q): N 117.761 117.761 116.599 1.162 RESID 441 (Q): HA 3.894 3.894 4.301 -0.407 RESID 441 (Q): C 177.959 177.959 178.015 -0.056 RESID 441 (Q): CA 58.904 58.904 58.800 0.103 RESID 441 (Q): CB 27.387 27.387 28.128 -0.742 RESID 441 (Q): H 8.075 8.075 8.775 -0.700 RESID 442 (A): N 120.325 120.325 123.556 -3.231 RESID 442 (A): HA 4.142 4.142 4.070 0.072 RESID 442 (A): C 181.535 181.535 179.647 1.888 RESID 442 (A): CA 54.843 54.843 55.207 -0.364 RESID 442 (A): CB 18.746 18.746 17.933 0.813 RESID 442 (A): H 7.859 7.859 7.814 0.045 RESID 443 (I): N 120.878 120.878 114.517 6.361 RESID 443 (I): HA 3.412 3.412 3.629 -0.217 RESID 443 (I): C 177.554 177.554 177.572 -0.018 RESID 443 (I): CA 65.839 65.839 64.380 1.459 RESID 443 (I): CB 37.236 37.236 37.180 0.056 RESID 443 (I): H 7.668 7.668 7.346 0.322 RESID 444 (F): N 119.157 119.157 120.489 -1.332 RESID 444 (F): HA 4.364 4.364 4.204 0.160 RESID 444 (F): C 178.054 178.054 177.889 0.165 RESID 444 (F): CA 58.952 58.952 61.455 -2.503 RESID 444 (F): CB 37.948 37.948 38.877 -0.929 RESID 444 (F): H 8.128 8.128 7.324 0.804 RESID 445 (E): N 116.382 116.382 118.309 -1.927 RESID 445 (E): HA 3.985 3.985 4.112 -0.127 RESID 445 (E): C 179.563 179.563 179.675 -0.112 RESID 445 (E): CA 59.156 59.156 59.616 -0.460 RESID 445 (E): CB 29.177 29.177 29.142 0.035 RESID 445 (E): H 8.711 8.711 9.091 -0.380 RESID 446 (T): N 118.118 118.118 116.623 1.495 RESID 446 (T): HA 4.066 4.066 4.129 -0.063 RESID 446 (T): C 175.861 175.861 176.493 -0.632 RESID 446 (T): CA 67.041 67.041 66.439 0.602 RESID 446 (T): CB 68.218 68.218 68.718 -0.500 RESID 446 (T): H 8.105 8.105 7.845 0.260 RESID 447 (L): N 121.874 121.874 121.874 0.000 RESID 447 (L): HA 3.852 3.852 3.890 -0.038 RESID 447 (L): C 179.512 179.512 178.801 0.711 RESID 447 (L): CA 58.956 58.956 58.183 0.773 RESID 447 (L): CB 42.493 42.493 41.336 1.157 RESID 447 (L): H 8.552 8.552 7.488 1.064 RESID 448 (V): N 108.313 108.313 117.677 -9.364 RESID 448 (V): HA 4.039 4.039 3.708 0.331 RESID 448 (V): C 177.323 177.323 176.839 0.484 RESID 448 (V): CA 64.562 64.562 65.944 -1.382 RESID 448 (V): CB 30.055 30.055 31.830 -1.775 RESID 448 (V): H 7.695 7.695 7.572 0.123 RESID 449 (A): N 124.683 124.683 122.686 1.997 RESID 449 (A): HA 4.246 4.246 4.024 0.222 RESID 449 (A): C 181.275 181.275 179.693 1.582 RESID 449 (A): CA 55.054 55.054 55.194 -0.140 RESID 449 (A): CB 18.528 18.528 18.177 0.351 RESID 449 (A): H 7.421 7.421 7.912 -0.491 RESID 450 (K): N 118.092 118.092 118.849 -0.757 RESID 450 (K): HA 4.170 4.170 4.162 0.008 RESID 450 (K): C 180.083 180.083 179.519 0.564 RESID 450 (K): CA 58.219 58.219 59.132 -0.913 RESID 450 (K): CB 31.697 31.697 32.613 -0.916 RESID 450 (K): H 8.806 8.806 8.155 0.651 RESID 451 (G): N 108.217 108.217 108.244 -0.027 RESID 451 (G): C 173.724 173.724 175.896 -2.172 RESID 451 (G): CA 47.965 47.965 47.477 0.488 RESID 451 (G): H 8.816 8.816 8.855 -0.039 RESID 452 (R): N 122.310 122.310 121.020 1.290 RESID 452 (R): HA 4.100 4.100 3.979 0.121 RESID 452 (R): C 178.908 178.908 177.737 1.171 RESID 452 (R): CA 60.504 60.504 60.019 0.485 RESID 452 (R): CB 30.208 30.208 30.254 -0.046 RESID 452 (R): H 8.190 8.190 8.203 -0.013 RESID 453 (E): N 119.749 119.749 117.636 2.113 RESID 453 (E): HA 4.076 4.076 4.166 -0.090 RESID 453 (E): C 178.638 178.638 178.621 0.017 RESID 453 (E): CA 58.999 58.999 58.849 0.150 RESID 453 (E): CB 30.188 30.188 29.478 0.710 RESID 453 (E): H 7.872 7.872 7.648 0.224 RESID 454 (L): N 119.235 119.235 119.219 0.016 RESID 454 (L): HA 4.157 4.157 4.130 0.027 RESID 454 (L): C 178.446 178.446 179.082 -0.636 RESID 454 (L): CA 57.868 57.868 57.675 0.193 RESID 454 (L): CB 43.001 43.001 42.559 0.442 RESID 454 (L): H 8.275 8.275 8.388 -0.113 RESID 455 (L): N 112.983 112.983 115.535 -2.552 RESID 455 (L): HA 4.406 4.406 4.109 0.297 RESID 455 (L): C 177.047 177.047 176.833 0.214 RESID 455 (L): CA 54.730 54.730 55.702 -0.972 RESID 455 (L): CB 43.848 43.848 42.298 1.550 RESID 455 (L): H 7.393 7.393 8.340 -0.947 RESID 456 (A): N 124.090 124.090 116.878 7.212 RESID 456 (A): HA 4.239 4.239 4.058 0.181 RESID 456 (A): C 177.010 177.010 177.329 -0.319 RESID 456 (A): CA 52.955 52.955 52.657 0.298 RESID 456 (A): CB 16.479 16.479 16.386 0.093 RESID 456 (A): H 8.567 8.567 7.624 0.943 RESID 457 (C): N 111.388 111.388 116.114 -4.726 RESID 457 (C): HA 5.658 5.658 4.402 1.256 RESID 457 (C): C 173.094 173.094 174.960 -1.866 RESID 457 (C): CA 54.770 54.770 58.148 -3.378 RESID 457 (C): CB 29.803 29.803 29.536 0.267 RESID 457 (C): H 6.942 6.942 7.540 -0.598 RESID 458 (D): N 117.058 117.058 118.658 -1.600 RESID 458 (D): HA 4.808 4.808 4.818 -0.010 RESID 458 (D): C 175.313 175.313 175.301 0.012 RESID 458 (D): CA 57.780 57.780 55.032 2.748 RESID 458 (D): CB 42.699 42.699 42.942 -0.243 RESID 458 (D): H 7.157 7.157 8.505 -1.348 RESID 459 (R): N 117.570 117.570 117.747 -0.177 RESID 459 (R): HA 5.396 5.396 4.618 0.778 RESID 459 (R): C 174.465 174.465 173.755 0.710 RESID 459 (R): CA 55.628 55.628 55.544 0.084 RESID 459 (R): CB 35.127 35.127 33.802 1.325 RESID 459 (R): H 7.946 7.946 7.545 0.401 RESID 460 (V): N 126.878 126.878 122.276 4.602 RESID 460 (V): HA 5.410 5.410 4.469 0.941 RESID 460 (V): C 174.698 174.698 173.886 0.812 RESID 460 (V): CA 61.229 61.229 61.226 0.003 RESID 460 (V): CB 35.335 35.335 36.176 -0.841 RESID 460 (V): H 9.200 9.200 8.562 0.638 RESID 461 (I): N 120.070 120.070 119.387 0.683 RESID 461 (I): HA 5.198 5.198 4.776 0.422 RESID 461 (I): C 174.647 174.647 173.527 1.120 RESID 461 (I): CA 59.112 59.112 59.843 -0.731 RESID 461 (I): CB 42.959 42.959 42.174 0.785 RESID 461 (I): H 9.247 9.247 8.911 0.336 RESID 462 (V): N 118.676 118.676 121.318 -2.642 RESID 462 (V): HA 4.668 4.668 4.555 0.113 RESID 462 (V): C 173.970 173.970 174.912 -0.942 RESID 462 (V): CA 61.528 61.528 60.970 0.558 RESID 462 (V): CB 33.865 33.865 33.243 0.622 RESID 462 (V): H 7.400 7.400 8.729 -1.329 RESID 463 (Y): N 131.551 131.551 126.647 4.904 RESID 463 (Y): HA 4.937 4.937 5.413 -0.476 RESID 463 (Y): C 173.196 173.196 172.561 0.635 RESID 463 (Y): CA 55.589 55.589 56.020 -0.430 RESID 463 (Y): CB 41.849 41.849 42.521 -0.672 RESID 463 (Y): H 8.782 8.782 8.014 0.768 RESID 464 (A): N 127.436 127.436 123.700 3.736 RESID 464 (A): HA 4.418 4.418 4.336 0.082 RESID 464 (A): C 175.095 175.095 174.292 0.803 RESID 464 (A): CA 50.422 50.422 49.420 1.002 RESID 464 (A): CB 22.676 22.676 22.393 0.283 RESID 464 (A): H 8.295 8.295 7.766 0.529 RESID 465 (F): N 116.385 116.385 117.088 -0.703 RESID 465 (F): HA 4.434 4.434 4.961 -0.527 RESID 465 (F): C 176.189 176.189 174.702 1.487 RESID 465 (F): CA 56.771 56.771 55.634 1.137 RESID 465 (F): CB 42.082 42.082 38.614 3.468 RESID 465 (F): H 7.426 7.426 7.898 -0.472 RESID 466 (D): N 121.980 121.980 124.317 -2.337 RESID 466 (D): HA 4.765 4.765 4.277 0.488 RESID 466 (D): C 178.212 178.212 177.216 0.996 RESID 466 (D): CA 52.007 52.007 53.194 -1.187 RESID 466 (D): CB 41.201 41.201 42.159 -0.958 RESID 466 (D): H 8.012 8.012 7.820 0.192 RESID 467 (D): N 116.915 116.915 118.906 -1.991 RESID 467 (D): HA 4.146 4.146 4.451 -0.305 RESID 467 (D): C 176.189 176.189 175.240 0.949 RESID 467 (D): CA 56.172 56.172 55.074 1.098 RESID 467 (D): CB 40.189 40.189 40.297 -0.108 RESID 467 (D): H 8.335 8.335 8.592 -0.257 RESID 468 (N): N 116.918 116.918 116.381 0.537 RESID 468 (N): HA 4.689 4.689 4.743 -0.054 RESID 468 (N): C 174.068 174.068 175.008 -0.940 RESID 468 (N): CA 52.711 52.711 52.459 0.252 RESID 468 (N): CB 39.418 39.418 38.779 0.639 RESID 468 (N): H 8.237 8.237 7.830 0.407 RESID 469 (Y): N 113.180 113.180 114.900 -1.720 RESID 469 (Y): HA 3.614 3.614 4.082 -0.468 RESID 469 (Y): C 173.766 173.766 174.482 -0.716 RESID 469 (Y): CA 60.636 60.636 58.856 1.780 RESID 469 (Y): CB 34.697 34.697 35.409 -0.712 RESID 469 (Y): H 7.975 7.975 7.098 0.877 RESID 470 (V): N 120.871 120.871 118.603 2.268 RESID 470 (V): HA 4.100 4.100 4.276 -0.176 RESID 470 (V): CA 63.555 63.555 61.763 1.792 RESID 470 (V): CB 31.054 31.054 32.890 -1.836 RESID 470 (V): H 8.354 8.354 7.270 1.084 RESID 474 (V): HA 4.288 4.288 3.679 0.609 RESID 474 (V): C 175.489 175.489 175.782 -0.293 RESID 474 (V): CA 61.669 61.669 63.486 -1.817 RESID 474 (V): CB 32.382 32.382 31.589 0.793 RESID 475 (A): N 118.920 118.920 118.625 0.295 RESID 475 (A): HA 4.552 4.552 4.669 -0.117 RESID 475 (A): C 174.363 174.363 174.737 -0.374 RESID 475 (A): CA 52.023 52.023 51.432 0.591 RESID 475 (A): CB 23.339 23.339 22.313 1.026 RESID 475 (A): H 7.321 7.321 7.290 0.031 RESID 476 (E): N 121.933 121.933 122.188 -0.255 RESID 476 (E): HA 5.128 5.128 4.716 0.412 RESID 476 (E): C 173.921 173.921 175.202 -1.281 RESID 476 (E): CA 55.372 55.372 55.388 -0.016 RESID 476 (E): CB 35.144 35.144 33.237 1.907 RESID 476 (E): H 8.969 8.969 8.747 0.222 RESID 477 (S): N 121.397 121.397 123.588 -2.191 RESID 477 (S): HA 4.855 4.855 4.928 -0.073 RESID 477 (S): C 173.315 173.315 172.580 0.735 RESID 477 (S): CA 56.600 56.600 57.211 -0.611 RESID 477 (S): CB 64.022 64.022 64.381 -0.359 RESID 477 (S): H 9.069 9.069 8.563 0.506 RESID 478 (V): N 128.194 128.194 122.540 5.654 RESID 478 (V): HA 5.287 5.287 4.473 0.814 RESID 478 (V): C 173.093 173.093 174.777 -1.684 RESID 478 (V): CA 58.849 58.849 60.131 -1.282 RESID 478 (V): CB 35.764 35.764 34.523 1.241 RESID 478 (V): H 9.081 9.081 8.301 0.780 RESID 479 (A): N 129.566 129.566 129.375 0.191 RESID 479 (A): HA 4.358 4.358 4.394 -0.036 RESID 479 (A): C 176.760 176.760 177.497 -0.737 RESID 479 (A): CA 52.215 52.215 52.275 -0.060 RESID 479 (A): CB 20.082 20.082 19.718 0.364 RESID 479 (A): H 8.688 8.688 8.297 0.391 RESID 480 (E): N 120.391 120.391 119.245 1.146 RESID 480 (E): HA 4.011 4.011 4.103 -0.092 RESID 480 (E): C 177.201 177.201 177.487 -0.286 RESID 480 (E): CA 58.178 58.178 57.834 0.344 RESID 480 (E): CB 29.829 29.829 29.734 0.095 RESID 480 (E): H 8.531 8.531 8.525 0.006 RESID 481 (G): N 110.913 110.913 111.289 -0.376 RESID 481 (G): C 174.000 174.000 174.212 -0.212 RESID 481 (G): CA 44.644 44.644 44.343 0.301 RESID 481 (G): H 8.557 8.557 8.744 -0.187 RESID 482 (W): N 119.571 119.571 122.539 -2.968 RESID 482 (W): HA 5.200 5.200 5.037 0.163 RESID 482 (W): CA 53.641 53.641 54.339 -0.698 RESID 482 (W): CB 29.556 29.556 29.518 0.038 RESID 482 (W): H 7.066 7.066 7.254 -0.188 RESID 484 (Q): CB 28.700 28.700 28.759 -0.059 RESID 485 (A): HA 4.021 4.021 4.198 -0.177 RESID 485 (A): C 180.181 180.181 179.118 1.063 RESID 485 (A): CA 55.328 55.328 54.329 0.999 RESID 485 (A): CB 18.537 18.537 18.777 -0.240 RESID 486 (R): N 114.901 114.901 118.418 -3.517 RESID 486 (R): HA 4.104 4.104 4.065 0.039 RESID 486 (R): C 176.165 176.165 176.993 -0.828 RESID 486 (R): CA 58.068 58.068 58.808 -0.740 RESID 486 (R): CB 29.624 29.624 29.856 -0.232 RESID 486 (R): H 8.998 8.998 8.209 0.789 RESID 487 (D): N 117.227 117.227 116.901 0.326 RESID 487 (D): HA 4.724 4.724 4.579 0.145 RESID 487 (D): C 175.859 175.859 176.140 -0.281 RESID 487 (D): CA 54.873 54.873 55.171 -0.298 RESID 487 (D): CB 41.415 41.415 41.482 -0.067 RESID 487 (D): H 7.424 7.424 7.788 -0.364 RESID 488 (Q): N 117.558 117.558 118.862 -1.304 RESID 488 (Q): HA 4.471 4.471 4.517 -0.046 RESID 488 (Q): C 175.010 175.010 175.111 -0.101 RESID 488 (Q): CA 54.037 54.037 54.837 -0.800 RESID 488 (Q): CB 29.989 29.989 30.255 -0.266 RESID 488 (Q): H 7.548 7.548 8.132 -0.584 RESID 489 (V): N 122.991 122.991 124.045 -1.054 RESID 489 (V): HA 4.102 4.102 4.180 -0.078 RESID 489 (V): C 175.471 175.471 175.448 0.023 RESID 489 (V): CA 62.947 62.947 60.815 2.132 RESID 489 (V): CB 31.473 31.473 32.487 -1.014 RESID 489 (V): H 8.426 8.426 8.525 -0.099 RESID 490 (I): N 128.401 128.401 128.208 0.193 RESID 490 (I): HA 4.310 4.310 3.908 0.402 RESID 490 (I): H 8.474 8.474 8.562 -0.088 RESID 491 (E): HA 4.361 4.361 4.144 0.217 RESID 491 (E): C 174.175 174.175 176.659 -2.484 RESID 491 (E): CA 54.874 54.874 57.610 -2.736 RESID 491 (E): CB 31.063 31.063 29.812 1.251 RESID 492 (D): N 117.270 117.270 121.039 -3.769 RESID 492 (D): HA 4.730 4.730 4.634 0.096 RESID 492 (D): CA 52.914 52.914 52.512 0.402 RESID 492 (D): CB 44.223 44.223 41.208 3.015 RESID 492 (D): H 6.870 6.870 7.825 -0.955 RESID 493 (P): C 178.700 178.700 176.555 2.145 RESID 493 (P): CA 63.429 63.429 61.916 1.513 RESID 493 (P): CB 32.064 32.064 33.158 -1.094 RESID 494 (C): N 121.800 121.800 121.093 0.707 RESID 494 (C): H 8.010 8.010 8.576 -0.566 RESID 495 (F): CB 36.800 36.800 40.336 -3.536 RESID 500 (V): C 177.132 177.132 178.085 -0.953 RESID 501 (E): N 117.783 117.783 118.774 -0.991 RESID 501 (E): C 178.329 178.329 178.144 0.185 RESID 501 (E): H 8.169 8.169 7.996 0.173 RESID 502 (A): N 120.877 120.877 121.471 -0.594 RESID 502 (A): HA 3.976 3.976 3.845 0.131 RESID 502 (A): C 181.216 181.216 179.473 1.743 RESID 502 (A): CA 55.113 55.113 54.937 0.176 RESID 502 (A): CB 17.660 17.660 18.052 -0.393 RESID 502 (A): H 7.982 7.982 7.785 0.197 RESID 503 (Y): N 116.217 116.217 116.821 -0.604 RESID 503 (Y): HA 4.440 4.440 4.378 0.062 RESID 503 (Y): C 178.488 178.488 178.775 -0.287 RESID 503 (Y): CA 62.517 62.517 60.518 1.999 RESID 503 (Y): CB 38.834 38.834 38.153 0.681 RESID 503 (Y): H 7.310 7.310 7.470 -0.160 RESID 504 (R): N 122.384 122.384 119.518 2.866 RESID 504 (R): HA 3.748 3.748 4.063 -0.315 RESID 504 (R): C 177.207 177.207 176.550 0.657 RESID 504 (R): CA 59.734 59.734 58.706 1.028 RESID 504 (R): CB 30.200 30.200 30.079 0.121 RESID 504 (R): H 8.424 8.424 7.648 0.776 RESID 505 (Q): N 112.682 112.682 115.127 -2.445 RESID 505 (Q): HA 4.220 4.220 4.452 -0.232 RESID 505 (Q): C 176.342 176.342 176.491 -0.149 RESID 505 (Q): CA 55.587 55.587 55.109 0.478 RESID 505 (Q): CB 28.591 28.591 29.555 -0.964 RESID 505 (Q): H 7.436 7.436 7.472 -0.036 RESID 506 (G): N 107.068 107.068 109.697 -2.629 RESID 506 (G): C 174.202 174.202 173.775 0.427 RESID 506 (G): CA 45.499 45.499 44.955 0.544 RESID 506 (G): H 7.910 7.910 8.035 -0.125 RESID 507 (R): N 123.044 123.044 120.157 2.887 RESID 507 (R): HA 3.857 3.857 4.236 -0.379 RESID 507 (R): C 172.375 172.375 175.594 -3.219 RESID 507 (R): CA 57.969 57.969 56.175 1.794 RESID 507 (R): CB 30.269 30.269 31.371 -1.102 RESID 507 (R): H 7.934 7.934 7.647 0.287 RESID 508 (I): N 120.600 120.600 123.172 -2.572 RESID 508 (I): HA 4.819 4.819 4.218 0.601 RESID 508 (I): C 177.238 177.238 174.866 2.372 RESID 508 (I): CA 59.801 59.801 60.629 -0.828 RESID 508 (I): CB 41.877 41.877 38.896 2.981 RESID 508 (I): H 7.572 7.572 8.240 -0.668 RESID 509 (Q): N 127.676 127.676 128.888 -1.212 RESID 509 (Q): HA 4.761 4.761 4.644 0.117 RESID 509 (Q): C 172.804 172.804 173.539 -0.735 RESID 509 (Q): CA 54.158 54.158 54.546 -0.388 RESID 509 (Q): CB 31.078 31.078 30.970 0.108 RESID 509 (Q): H 8.894 8.894 8.397 0.497 RESID 510 (A): N 132.910 132.910 130.462 2.448 RESID 510 (A): HA 4.912 4.912 4.620 0.292 RESID 510 (A): C 175.581 175.581 176.460 -0.879 RESID 510 (A): CA 51.180 51.180 51.185 -0.006 RESID 510 (A): CB 19.939 19.939 20.905 -0.966 RESID 510 (A): H 9.110 9.110 8.675 0.435 RESID 511 (T): N 123.543 123.543 122.648 0.895 RESID 511 (T): HA 4.636 4.636 4.842 -0.206 RESID 511 (T): C 174.690 174.690 174.899 -0.209 RESID 511 (T): CA 61.883 61.883 61.659 0.224 RESID 511 (T): CB 69.826 69.826 69.774 0.052 RESID 511 (T): H 9.525 9.525 8.178 1.347 RESID 512 (T): N 129.502 129.502 119.088 10.414 RESID 512 (T): HA 4.524 4.524 3.989 0.535 RESID 512 (T): C 172.791 172.791 173.493 -0.702 RESID 512 (T): CA 63.974 63.974 65.569 -1.595 RESID 512 (T): CB 69.199 69.199 69.107 0.092 RESID 512 (T): H 9.024 9.024 8.885 0.139 RESID 513 (D): N 113.203 113.203 114.656 -1.453 RESID 513 (D): HA 4.891 4.891 4.767 0.124 RESID 513 (D): C 179.282 179.282 175.605 3.677 RESID 513 (D): CA 51.637 51.637 53.294 -1.657 RESID 513 (D): CB 42.591 42.591 42.050 0.541 RESID 513 (D): H 7.263 7.263 7.815 -0.552 RESID 514 (I): N 122.554 122.554 120.590 1.964 RESID 514 (I): HA 3.595 3.595 3.917 -0.322 RESID 514 (I): C 175.984 175.984 176.713 -0.729 RESID 514 (I): CA 64.552 64.552 63.402 1.150 RESID 514 (I): CB 37.796 37.796 37.764 0.032 RESID 514 (I): H 9.465 9.465 8.716 0.749 RESID 515 (F): N 117.573 117.573 117.536 0.037 RESID 515 (F): HA 4.399 4.399 4.250 0.149 RESID 515 (F): C 176.347 176.347 176.252 0.095 RESID 515 (F): CA 59.346 59.346 59.974 -0.628 RESID 515 (F): CB 37.709 37.709 38.735 -1.026 RESID 515 (F): H 7.804 7.804 8.386 -0.582 RESID 516 (K): N 118.690 118.690 117.298 1.392 RESID 516 (K): HA 4.692 4.692 4.423 0.269 RESID 516 (K): C 175.821 175.821 175.648 0.173 RESID 516 (K): CA 54.851 54.851 55.508 -0.657 RESID 516 (K): CB 33.855 33.855 31.885 1.970 RESID 516 (K): H 7.559 7.559 7.663 -0.104 RESID 517 (A): N 121.471 121.471 121.289 0.182 RESID 517 (A): HA 4.530 4.530 4.519 0.011 RESID 517 (A): CA 52.124 52.124 51.603 0.520 RESID 517 (A): CB 20.974 20.974 20.816 0.158 RESID 517 (A): H 7.219 7.219 7.226 -0.007 RESID 518 (G): C 175.423 175.423 174.492 0.931 RESID 518 (G): CA 46.692 46.692 45.339 1.353 RESID 519 (L): N 119.857 119.857 117.838 2.019 RESID 519 (L): HA 4.348 4.348 4.138 0.210 RESID 519 (L): C 177.704 177.704 178.161 -0.457 RESID 519 (L): CA 54.535 54.535 55.884 -1.349 RESID 519 (L): CB 41.174 41.174 41.918 -0.744 RESID 519 (L): H 8.531 8.531 7.856 0.675 RESID 520 (T): N 113.386 113.386 109.178 4.208 RESID 520 (T): HA 4.260 4.260 3.865 0.395 RESID 520 (T): CA 61.653 61.653 63.803 -2.150 RESID 520 (T): CB 71.260 71.260 67.714 3.546 RESID 520 (T): H 9.352 9.352 8.516 0.836 RESID 522 (C): HA 4.385 4.385 4.465 -0.080 RESID 522 (C): C 175.903 175.903 174.179 1.724 RESID 522 (C): CA 58.664 58.664 58.598 0.066 RESID 522 (C): CB 31.785 31.785 26.268 5.517 RESID 523 (H): N 125.416 125.416 120.694 4.722 RESID 523 (H): HA 4.430 4.430 4.398 0.032 RESID 523 (H): C 178.292 178.292 176.193 2.099 RESID 523 (H): CA 55.874 55.874 56.378 -0.504 RESID 523 (H): CB 33.792 33.792 30.675 3.117 RESID 523 (H): H 7.210 7.210 7.797 -0.587 RESID 524 (L): N 120.382 120.382 120.520 -0.138 RESID 524 (L): HA 3.447 3.447 3.577 -0.130 RESID 524 (L): C 179.772 179.772 178.322 1.450 RESID 524 (L): CA 58.643 58.643 58.848 -0.205 RESID 524 (L): CB 41.395 41.395 41.055 0.340 RESID 524 (L): H 8.407 8.407 8.654 -0.247 RESID 525 (N): N 115.617 115.617 117.272 -1.655 RESID 525 (N): HA 4.474 4.474 4.408 0.066 RESID 525 (N): C 176.493 176.493 176.816 -0.323 RESID 525 (N): CA 55.154 55.154 55.681 -0.527 RESID 525 (N): CB 38.056 38.056 37.638 0.418 RESID 525 (N): H 8.540 8.540 8.405 0.135 RESID 526 (Q): N 116.828 116.828 115.723 1.105 RESID 526 (Q): HA 4.004 4.004 4.394 -0.390 RESID 526 (Q): C 175.549 175.549 176.766 -1.217 RESID 526 (Q): CA 57.483 57.483 57.011 0.472 RESID 526 (Q): CB 29.433 29.433 29.860 -0.427 RESID 526 (Q): H 7.492 7.492 7.859 -0.367 RESID 527 (L): N 115.200 115.200 119.806 -4.606 RESID 527 (L): HA 4.064 4.064 4.418 -0.354 RESID 527 (L): C 178.808 178.808 177.771 1.037 RESID 527 (L): CA 55.460 55.460 56.156 -0.696 RESID 527 (L): CB 43.643 43.643 42.753 0.890 RESID 527 (L): H 6.803 6.803 8.132 -1.329 RESID 528 (R): N 121.174 121.174 120.648 0.526 RESID 528 (R): HA 4.230 4.230 4.417 -0.187 RESID 528 (R): CA 61.240 61.240 59.988 1.252 RESID 528 (R): CB 28.670 28.670 27.863 0.807 RESID 528 (R): H 8.763 8.763 8.626 0.137 RESID 529 (P): HA 4.397 4.397 4.273 0.124 RESID 529 (P): C 176.672 176.672 177.644 -0.972 RESID 529 (P): CA 65.693 65.693 65.371 0.322 RESID 529 (P): CB 30.983 30.983 31.077 -0.094 RESID 530 (L): N 112.952 112.952 114.748 -1.796 RESID 530 (L): HA 4.198 4.198 4.218 -0.020 RESID 530 (L): C 176.746 176.746 176.382 0.364 RESID 530 (L): CA 53.564 53.564 54.942 -1.378 RESID 530 (L): CB 42.143 42.143 41.761 0.382 RESID 530 (L): H 6.762 6.762 7.810 -1.048 RESID 531 (K): N 114.491 114.491 113.385 1.106 RESID 531 (K): HA 3.921 3.921 3.971 -0.050 RESID 531 (K): C 173.427 173.427 175.768 -2.341 RESID 531 (K): CA 56.732 56.732 56.896 -0.164 RESID 531 (K): CB 28.329 28.329 29.576 -1.247 RESID 531 (K): H 8.319 8.319 7.783 0.536 RESID 532 (V): N 114.641 114.641 113.504 1.137 RESID 532 (V): HA 2.631 2.631 3.908 -1.277 RESID 532 (V): C 174.660 174.660 175.293 -0.633 RESID 532 (V): CA 65.644 65.644 63.196 2.448 RESID 532 (V): CB 32.120 32.120 31.238 0.882 RESID 532 (V): H 6.295 6.295 7.156 -0.861 RESID 533 (R): N 120.970 120.970 125.421 -4.451 RESID 533 (R): HA 4.473 4.473 4.288 0.185 RESID 533 (R): C 173.734 173.734 175.650 -1.916 RESID 533 (R): CA 55.062 55.062 56.786 -1.724 RESID 533 (R): CB 30.163 30.163 30.977 -0.813 RESID 533 (R): H 8.446 8.446 7.889 0.557 RESID 534 (A): N 123.443 123.443 119.474 3.969 RESID 534 (A): HA 4.842 4.842 5.006 -0.164 RESID 534 (A): C 176.821 176.821 175.437 1.384 RESID 534 (A): CA 51.093 51.093 50.553 0.540 RESID 534 (A): CB 24.474 24.474 22.358 2.116 RESID 534 (A): H 8.477 8.477 7.400 1.077 RESID 535 (N): N 121.981 121.981 120.532 1.449 RESID 535 (N): HA 5.709 5.709 5.109 0.600 RESID 535 (N): C 171.453 171.453 173.283 -1.830 RESID 535 (N): CA 52.188 52.188 53.158 -0.970 RESID 535 (N): CB 44.081 44.081 42.237 1.844 RESID 535 (N): H 8.910 8.910 8.635 0.275 RESID 536 (L): N 132.341 132.341 126.663 5.678 RESID 536 (L): HA 5.104 5.104 4.217 0.887 RESID 536 (L): C 173.245 173.245 174.000 -0.755 RESID 536 (L): CA 53.812 53.812 53.599 0.213 RESID 536 (L): CB 41.977 41.977 44.901 -2.924 RESID 536 (L): H 9.242 9.242 7.514 1.728 RESID 537 (V): N 126.829 126.829 125.395 1.434 RESID 537 (V): HA 4.580 4.580 4.999 -0.419 RESID 537 (V): C 174.764 174.764 174.558 0.206 RESID 537 (V): CA 61.450 61.450 60.365 1.085 RESID 537 (V): CB 35.260 35.260 35.867 -0.607 RESID 537 (V): H 9.258 9.258 8.163 1.095 RESID 538 (V): N 120.280 120.280 117.233 3.047 RESID 538 (V): HA 5.240 5.240 4.854 0.386 RESID 538 (V): CA 56.785 56.785 58.065 -1.280 RESID 538 (V): CB 33.470 33.470 34.200 -0.730 RESID 538 (V): H 8.809 8.809 8.024 0.785 RESID 539 (P): HA 4.756 4.756 4.677 0.079 RESID 539 (P): C 175.826 175.826 175.574 0.252 RESID 539 (P): CA 62.754 62.754 63.059 -0.305 RESID 539 (P): CB 34.400 34.400 32.632 1.768 RESID 540 (M): N 118.724 118.724 122.900 -4.176 RESID 540 (M): HA 4.397 4.397 4.922 -0.525 RESID 540 (M): C 173.839 173.839 174.134 -0.295 RESID 540 (M): CA 55.758 55.758 54.798 0.960 RESID 540 (M): CB 34.217 34.217 36.045 -1.828 RESID 540 (M): H 8.360 8.360 8.016 0.344 RESID 541 (V): N 125.320 125.320 121.422 3.898 RESID 541 (V): HA 5.100 5.100 5.134 -0.034 RESID 541 (V): C 174.569 174.569 173.760 0.809 RESID 541 (V): CA 60.526 60.526 59.525 1.001 RESID 541 (V): CB 34.461 34.461 34.965 -0.504 RESID 541 (V): H 8.383 8.383 8.386 -0.003 RESID 542 (I): N 125.677 125.677 123.663 2.014 RESID 542 (I): HA 4.256 4.256 4.356 -0.100 RESID 542 (I): C 175.815 175.815 175.466 0.349 RESID 542 (I): CA 60.441 60.441 60.309 0.132 RESID 542 (I): CB 41.219 41.219 40.388 0.831 RESID 542 (I): H 8.470 8.470 9.023 -0.553 RESID 543 (D): N 130.204 130.204 124.718 5.486 RESID 543 (D): HA 4.150 4.150 4.268 -0.118 RESID 543 (D): CA 56.014 56.014 55.011 1.003 RESID 543 (D): CB 39.515 39.515 39.381 0.134 RESID 543 (D): H 9.650 9.650 8.848 0.802 RESID 544 (D): HA 4.180 4.180 4.258 -0.078 RESID 544 (D): C 174.473 174.473 174.790 -0.317 RESID 544 (D): CA 55.500 55.500 55.192 0.308 RESID 544 (D): CB 40.941 40.941 39.125 1.816 RESID 545 (Q): N 117.251 117.251 117.052 0.199 RESID 545 (Q): CA 53.533 53.533 54.623 -1.090 RESID 545 (Q): H 7.868 7.868 7.451 0.417 RESID 546 (L): C 174.500 174.500 175.646 -1.146 RESID 547 (F): N 130.200 130.200 127.138 3.062 RESID 547 (F): HA 4.650 4.650 4.434 0.216 RESID 547 (F): C 176.033 176.033 174.127 1.906 RESID 547 (F): CA 59.700 59.700 58.671 1.029 RESID 547 (F): CB 40.800 40.800 42.937 -2.137 RESID 547 (F): H 9.120 9.120 8.464 0.656 RESID 548 (G): N 102.705 102.705 104.354 -1.649 RESID 548 (G): C 169.494 169.494 171.634 -2.140 RESID 548 (G): CA 46.008 46.008 45.373 0.635 RESID 548 (G): H 7.939 7.939 7.479 0.460 RESID 549 (L): N 118.437 118.437 118.672 -0.235 RESID 549 (L): HA 4.870 4.870 5.011 -0.141 RESID 549 (L): C 173.746 173.746 175.392 -1.646 RESID 549 (L): CA 53.108 53.108 54.549 -1.441 RESID 549 (L): CB 44.752 44.752 46.430 -1.678 RESID 549 (L): H 9.279 9.279 7.839 1.440 RESID 550 (L): N 127.359 127.359 123.125 4.234 RESID 550 (L): HA 4.881 4.881 4.692 0.189 RESID 550 (L): C 174.669 174.669 175.669 -1.000 RESID 550 (L): CA 54.216 54.216 54.533 -0.317 RESID 550 (L): CB 42.954 42.954 43.316 -0.362 RESID 550 (L): H 9.068 9.068 7.962 1.106 RESID 551 (I): N 126.177 126.177 124.394 1.783 RESID 551 (I): HA 5.234 5.234 5.220 0.014 RESID 551 (I): C 173.709 173.709 174.223 -0.514 RESID 551 (I): CA 59.720 59.720 59.287 0.433 RESID 551 (I): CB 42.210 42.210 40.620 1.590 RESID 551 (I): H 8.584 8.584 7.987 0.597 RESID 552 (A): N 129.345 129.345 128.855 0.490 RESID 552 (A): HA 5.194 5.194 4.655 0.539 RESID 552 (A): C 175.549 175.549 175.304 0.245 RESID 552 (A): CA 49.380 49.380 50.511 -1.131 RESID 552 (A): CB 23.712 23.712 20.972 2.740 RESID 552 (A): H 9.709 9.709 8.059 1.650 RESID 553 (H): N 115.303 115.303 121.853 -6.550 RESID 553 (H): HA 6.162 6.162 5.176 0.986 RESID 553 (H): C 177.121 177.121 174.651 2.470 RESID 553 (H): CA 51.965 51.965 54.308 -2.343 RESID 553 (H): CB 36.593 36.593 31.857 4.736 RESID 553 (H): H 9.151 9.151 8.043 1.108 RESID 554 (Q): N 124.107 124.107 124.552 -0.445 RESID 554 (Q): HA 4.540 4.540 4.325 0.215 RESID 554 (Q): C 174.320 174.320 175.226 -0.906 RESID 554 (Q): CA 55.976 55.976 54.621 1.355 RESID 554 (Q): CB 30.828 30.828 29.378 1.450 RESID 554 (Q): H 8.647 8.647 8.883 -0.236 RESID 555 (A): N 136.582 136.582 130.239 6.343 RESID 555 (A): HA 4.617 4.617 4.417 0.200 RESID 555 (A): C 177.422 177.422 177.855 -0.433 RESID 555 (A): CA 52.406 52.406 53.010 -0.604 RESID 555 (A): CB 19.553 19.553 18.034 1.519 RESID 555 (A): H 11.550 11.550 8.712 2.838 RESID 556 (S): N 111.945 111.945 112.735 -0.790 RESID 556 (S): HA 4.044 4.044 4.539 -0.495 RESID 556 (S): C 174.912 174.912 173.665 1.247 RESID 556 (S): CA 61.145 61.145 59.328 1.817 RESID 556 (S): CB 62.905 62.905 63.645 -0.740 RESID 556 (S): H 8.083 8.083 8.026 0.057 RESID 557 (E): N 117.238 117.238 117.053 0.185 RESID 557 (E): CA 53.900 53.900 54.533 -0.633 RESID 557 (E): CB 30.171 30.171 29.599 0.572 RESID 557 (E): H 7.318 7.318 7.571 -0.253 RESID 558 (P): HA 4.194 4.194 4.411 -0.217 RESID 558 (P): C 174.855 174.855 175.574 -0.719 RESID 558 (P): CA 62.915 62.915 63.024 -0.109 RESID 558 (P): CB 32.862 32.862 32.175 0.687 RESID 559 (R): N 121.957 121.957 122.001 -0.044 RESID 559 (R): HA 3.945 3.945 4.347 -0.402 RESID 559 (R): C 171.134 171.134 174.649 -3.515 RESID 559 (R): CA 55.538 55.538 53.930 1.608 RESID 559 (R): CB 33.169 33.169 31.518 1.651 RESID 559 (R): H 7.836 7.836 7.988 -0.152 RESID 560 (Q): N 126.067 126.067 122.872 3.195 RESID 560 (Q): HA 4.372 4.372 3.701 0.671 RESID 560 (Q): C 175.848 175.848 175.452 0.396 RESID 560 (Q): CA 53.622 53.622 54.928 -1.306 RESID 560 (Q): CB 27.811 27.811 28.547 -0.736 RESID 560 (Q): H 8.332 8.332 8.168 0.164 RESID 561 (W): N 133.373 133.373 126.554 6.819 RESID 561 (W): HA 4.522 4.522 4.469 0.053 RESID 561 (W): C 176.141 176.141 176.480 -0.339 RESID 561 (W): CA 56.337 56.337 56.931 -0.594 RESID 561 (W): CB 28.840 28.840 29.581 -0.741 RESID 561 (W): H 7.982 7.982 7.241 0.741 RESID 562 (Q): N 124.678 124.678 121.182 3.496 RESID 562 (Q): HA 4.454 4.454 4.560 -0.106 RESID 562 (Q): C 177.088 177.088 176.942 0.146 RESID 562 (Q): CA 54.676 54.676 54.419 0.257 RESID 562 (Q): CB 30.526 30.526 30.884 -0.358 RESID 562 (Q): H 9.763 9.763 8.488 1.275 RESID 563 (E): N 124.545 124.545 126.761 -2.216 RESID 563 (E): HA 3.907 3.907 4.034 -0.127 RESID 563 (E): C 178.742 178.742 178.039 0.703 RESID 563 (E): CA 61.275 61.275 60.479 0.796 RESID 563 (E): CB 29.149 29.149 29.626 -0.477 RESID 563 (E): H 9.210 9.210 9.090 0.120 RESID 564 (I): N 115.275 115.275 117.630 -2.355 RESID 564 (I): HA 4.208 4.208 3.922 0.286 RESID 564 (I): C 177.462 177.462 177.863 -0.401 RESID 564 (I): CA 63.380 63.380 64.528 -1.148 RESID 564 (I): CB 37.828 37.828 37.293 0.535 RESID 564 (I): H 8.496 8.496 8.067 0.429 RESID 565 (E): N 121.174 121.174 121.401 -0.227 RESID 565 (E): HA 4.009 4.009 4.154 -0.145 RESID 565 (E): C 178.217 178.217 179.550 -1.333 RESID 565 (E): CA 58.713 58.713 59.813 -1.100 RESID 565 (E): CB 29.685 29.685 29.623 0.062 RESID 565 (E): H 6.668 6.668 8.298 -1.630 RESID 566 (I): N 119.747 119.747 120.931 -1.184 RESID 566 (I): HA 3.387 3.387 3.723 -0.336 RESID 566 (I): C 178.911 178.911 177.962 0.949 RESID 566 (I): CA 66.484 66.484 65.787 0.697 RESID 566 (I): CB 38.410 38.410 37.896 0.514 RESID 566 (I): H 8.165 8.165 8.851 -0.686 RESID 567 (D): N 120.827 120.827 120.318 0.509 RESID 567 (D): HA 4.373 4.373 4.390 -0.017 RESID 567 (D): C 179.462 179.462 179.191 0.271 RESID 567 (D): CA 57.949 57.949 57.667 0.282 RESID 567 (D): CB 40.516 40.516 40.136 0.379 RESID 567 (D): H 8.574 8.574 7.845 0.729 RESID 568 (Q): N 118.625 118.625 119.566 -0.941 RESID 568 (Q): HA 4.140 4.140 4.098 0.042 RESID 568 (Q): C 179.204 179.204 178.632 0.572 RESID 568 (Q): CA 59.294 59.294 58.484 0.810 RESID 568 (Q): CB 29.558 29.558 28.966 0.592 RESID 568 (Q): H 8.321 8.321 8.214 0.107 RESID 569 (F): N 124.764 124.764 120.731 4.033 RESID 569 (F): HA 4.310 4.310 4.203 0.107 RESID 569 (F): C 177.387 177.387 177.452 -0.065 RESID 569 (F): CA 61.106 61.106 60.472 0.634 RESID 569 (F): CB 40.452 40.452 39.124 1.328 RESID 569 (F): H 8.999 8.999 8.372 0.627 RESID 570 (S): N 113.882 113.882 114.693 -0.811 RESID 570 (S): HA 4.145 4.145 3.929 0.216 RESID 570 (S): C 177.181 177.181 176.651 0.530 RESID 570 (S): CA 61.933 61.933 61.890 0.043 RESID 570 (S): CB 63.049 63.049 62.891 0.158 RESID 570 (S): H 8.979 8.979 8.491 0.488 RESID 571 (E): N 123.710 123.710 121.784 1.926 RESID 571 (E): HA 4.146 4.146 3.917 0.229 RESID 571 (E): C 179.006 179.006 178.939 0.067 RESID 571 (E): CA 59.437 59.437 59.295 0.142 RESID 571 (E): CB 29.269 29.269 29.565 -0.296 RESID 571 (E): H 8.282 8.282 7.817 0.465 RESID 572 (L): N 123.115 123.115 120.558 2.557 RESID 572 (L): HA 4.030 4.030 3.966 0.064 RESID 572 (L): C 178.204 178.204 178.168 0.036 RESID 572 (L): CA 58.186 58.186 58.028 0.158 RESID 572 (L): CB 41.303 41.303 41.661 -0.358 RESID 572 (L): H 7.722 7.722 7.451 0.271 RESID 573 (A): N 120.384 120.384 120.334 0.050 RESID 573 (A): HA 3.703 3.703 3.899 -0.196 RESID 573 (A): C 180.276 180.276 179.692 0.584 RESID 573 (A): CA 55.577 55.577 54.769 0.808 RESID 573 (A): CB 19.090 19.090 18.048 1.042 RESID 573 (A): H 7.701 7.701 7.306 0.395 RESID 574 (S): N 116.150 116.150 113.930 2.220 RESID 574 (S): HA 4.373 4.373 4.131 0.242 RESID 574 (S): C 177.259 177.259 176.666 0.593 RESID 574 (S): CA 61.851 61.851 61.647 0.204 RESID 574 (S): CB 62.460 62.460 62.449 0.011 RESID 574 (S): H 8.679 8.679 8.243 0.436 RESID 575 (T): N 120.316 120.316 119.060 1.256 RESID 575 (T): HA 3.985 3.985 3.921 0.064 RESID 575 (T): C 177.023 177.023 177.021 0.002 RESID 575 (T): CA 66.859 66.859 66.752 0.107 RESID 575 (T): CB 68.370 68.370 68.534 -0.164 RESID 575 (T): H 8.685 8.685 7.986 0.699 RESID 576 (G): N 107.996 107.996 109.299 -1.303 RESID 576 (G): C 174.096 174.096 175.274 -1.178 RESID 576 (G): CA 47.730 47.730 47.092 0.638 RESID 576 (G): H 8.565 8.565 7.726 0.839 RESID 577 (S): N 118.026 118.026 117.291 0.735 RESID 577 (S): HA 3.840 3.840 4.008 -0.168 RESID 577 (S): CA 63.146 63.146 61.058 2.088 RESID 577 (S): H 8.425 8.425 7.466 0.959 RESID 578 (L): HA 3.700 3.700 4.009 -0.309 RESID 578 (L): C 179.316 179.316 179.363 -0.047 RESID 578 (L): CA 57.995 57.995 57.456 0.539 RESID 578 (L): CB 41.739 41.739 41.656 0.083 RESID 579 (V): N 122.330 122.330 118.422 3.908 RESID 579 (V): CB 31.123 31.123 31.667 -0.544 RESID 579 (V): H 8.773 8.773 7.208 1.565 RESID 584 (H): HA 4.332 4.332 4.161 0.171 RESID 584 (H): C 177.320 177.320 177.517 -0.197 RESID 584 (H): CA 59.034 59.034 60.407 -1.373 RESID 584 (H): CB 29.981 29.981 29.692 0.289 RESID 585 (F): N 118.557 118.557 117.398 1.159 RESID 585 (F): HA 4.316 4.316 4.247 0.069 RESID 585 (F): C 178.195 178.195 177.421 0.774 RESID 585 (F): CA 60.326 60.326 61.601 -1.275 RESID 585 (F): CB 38.773 38.773 38.936 -0.163 RESID 585 (F): H 8.065 8.065 7.851 0.214 RESID 586 (L): N 121.964 121.964 122.874 -0.910 RESID 586 (L): HA 4.060 4.060 4.054 0.006 RESID 586 (L): C 178.863 178.863 178.852 0.011 RESID 586 (L): CA 57.423 57.423 58.088 -0.665 RESID 586 (L): CB 42.042 42.042 41.569 0.473 RESID 586 (L): H 8.153 8.153 8.896 -0.743 RESID 587 (E): N 119.163 119.163 116.787 2.376 RESID 587 (E): HA 4.016 4.016 3.873 0.143 RESID 587 (E): C 178.330 178.330 179.262 -0.932 RESID 587 (E): CA 58.475 58.475 59.456 -0.982 RESID 587 (E): CB 29.825 29.825 28.859 0.966 RESID 587 (E): H 8.234 8.234 8.677 -0.443 RESID 588 (Q): N 118.390 118.390 118.752 -0.362 RESID 588 (Q): HA 4.136 4.136 4.036 0.100 RESID 588 (Q): C 177.452 177.452 178.286 -0.834 RESID 588 (Q): CA 57.188 57.188 58.464 -1.276 RESID 588 (Q): CB 28.932 28.932 28.480 0.452 RESID 588 (Q): H 8.003 8.003 7.397 0.606 RESID 589 (T): N 115.070 115.070 113.435 1.635 RESID 589 (T): HA 4.136 4.136 3.964 0.172 RESID 589 (T): C 175.620 175.620 176.799 -1.179 RESID 589 (T): CA 63.840 63.840 65.773 -1.933 RESID 589 (T): CB 69.380 69.380 68.636 0.744 RESID 589 (T): H 7.957 7.957 8.419 -0.462 RESID 590 (I): N 122.655 122.655 121.439 1.216 RESID 590 (I): HA 3.926 3.926 3.714 0.212 RESID 590 (I): C 176.914 176.914 177.665 -0.751 RESID 590 (I): CA 62.663 62.663 64.168 -1.505 RESID 590 (I): CB 38.222 38.222 36.825 1.397 RESID 590 (I): H 7.985 7.985 7.959 0.026 RESID 591 (A): N 125.105 125.105 122.464 2.641 RESID 591 (A): HA 4.181 4.181 4.051 0.130 RESID 591 (A): C 178.466 178.466 179.204 -0.738 RESID 591 (A): CA 53.502 53.502 54.617 -1.115 RESID 591 (A): CB 18.788 18.788 18.846 -0.059 RESID 591 (A): H 8.086 8.086 7.813 0.273 RESID 592 (S): N 113.591 113.591 113.351 0.240 RESID 592 (S): HA 4.298 4.298 4.310 -0.012 RESID 592 (S): C 174.886 174.886 175.405 -0.519 RESID 592 (S): CA 58.939 58.939 59.953 -1.014 RESID 592 (S): CB 63.738 63.738 63.563 0.175 RESID 592 (S): H 7.957 7.957 7.783 0.174 N HA C CA CB H RESID 432 (V): 0.889 -0.145 -1.676 -1.524 1.072 -0.151 RESID 433 (Q): 4.667 ----- ----- ----- 1.173 -0.080 RESID 435 (S): ----- -0.094 3.518 -0.457 -0.210 ----- RESID 436 (E): 0.488 -0.001 0.437 -0.462 0.391 0.201 RESID 437 (L): -0.422 -0.366 ----- 1.183 1.436 -0.193 RESID 440 (R): ----- -0.814 -2.189 0.789 -0.271 ----- RESID 441 (Q): 1.162 -0.407 -0.056 0.103 -0.742 -0.700 RESID 442 (A): -3.231 0.072 1.888 -0.364 0.813 0.045 RESID 443 (I): 6.361 -0.217 -0.018 1.459 0.056 0.322 RESID 444 (F): -1.332 0.160 0.165 -2.503 -0.929 0.804 RESID 445 (E): -1.927 -0.127 -0.112 -0.460 0.035 -0.380 RESID 446 (T): 1.495 -0.063 -0.632 0.602 -0.500 0.260 RESID 447 (L): 0.000 -0.038 0.711 0.773 1.157 1.064 RESID 448 (V): -9.364 0.331 0.484 -1.382 -1.775 0.123 RESID 449 (A): 1.997 0.222 1.582 -0.140 0.351 -0.491 RESID 450 (K): -0.757 0.008 0.564 -0.913 -0.916 0.651 RESID 451 (G): -0.027 ----- -2.172 0.488 ----- -0.039 RESID 452 (R): 1.290 0.121 1.171 0.485 -0.046 -0.013 RESID 453 (E): 2.113 -0.090 0.017 0.150 0.710 0.224 RESID 454 (L): 0.016 0.027 -0.636 0.193 0.442 -0.113 RESID 455 (L): -2.552 0.297 0.214 -0.972 1.550 -0.947 RESID 456 (A): 7.212 0.181 -0.319 0.298 0.093 0.943 RESID 457 (C): -4.726 1.256 -1.866 -3.378 0.267 -0.598 RESID 458 (D): -1.600 -0.010 0.012 2.748 -0.243 -1.348 RESID 459 (R): -0.177 0.778 0.710 0.084 1.325 0.401 RESID 460 (V): 4.602 0.941 0.812 0.003 -0.841 0.638 RESID 461 (I): 0.683 0.422 1.120 -0.731 0.785 0.336 RESID 462 (V): -2.642 0.113 -0.942 0.558 0.622 -1.329 RESID 463 (Y): 4.904 -0.476 0.635 -0.430 -0.672 0.768 RESID 464 (A): 3.736 0.082 0.803 1.002 0.283 0.529 RESID 465 (F): -0.703 -0.527 1.487 1.137 3.468 -0.472 RESID 466 (D): -2.337 0.488 0.996 -1.187 -0.958 0.192 RESID 467 (D): -1.991 -0.305 0.949 1.098 -0.108 -0.257 RESID 468 (N): 0.537 -0.054 -0.940 0.252 0.639 0.407 RESID 469 (Y): -1.720 -0.468 -0.716 1.780 -0.712 0.877 RESID 470 (V): 2.268 -0.176 ----- 1.792 -1.836 1.084 RESID 474 (V): ----- 0.609 -0.293 -1.817 0.793 ----- RESID 475 (A): 0.295 -0.117 -0.374 0.591 1.026 0.031 RESID 476 (E): -0.255 0.412 -1.281 -0.016 1.907 0.222 RESID 477 (S): -2.191 -0.073 0.735 -0.611 -0.359 0.506 RESID 478 (V): 5.654 0.814 -1.684 -1.282 1.241 0.780 RESID 479 (A): 0.191 -0.036 -0.737 -0.060 0.364 0.391 RESID 480 (E): 1.146 -0.092 -0.286 0.344 0.095 0.006 RESID 481 (G): -0.376 ----- -0.212 0.301 ----- -0.187 RESID 482 (W): -2.968 0.163 ----- -0.698 0.038 -0.188 RESID 484 (Q): ----- ----- ----- ----- -0.059 ----- RESID 485 (A): ----- -0.177 1.063 0.999 -0.240 ----- RESID 486 (R): -3.517 0.039 -0.828 -0.740 -0.232 0.789 RESID 487 (D): 0.326 0.145 -0.281 -0.298 -0.067 -0.364 RESID 488 (Q): -1.304 -0.046 -0.101 -0.800 -0.266 -0.584 RESID 489 (V): -1.054 -0.078 0.023 2.132 -1.014 -0.099 RESID 490 (I): 0.193 0.402 ----- ----- ----- -0.088 RESID 491 (E): ----- 0.217 -2.484 -2.736 1.251 ----- RESID 492 (D): -3.769 0.096 ----- 0.402 3.015 -0.955 RESID 493 (P): ----- ----- 2.145 1.513 -1.094 ----- RESID 494 (C): 0.707 ----- ----- ----- ----- -0.566 RESID 495 (F): ----- ----- ----- ----- -3.536 ----- RESID 500 (V): ----- ----- -0.953 ----- ----- ----- RESID 501 (E): -0.991 ----- 0.185 ----- ----- 0.173 RESID 502 (A): -0.594 0.131 1.743 0.176 -0.393 0.197 RESID 503 (Y): -0.604 0.062 -0.287 1.999 0.681 -0.160 RESID 504 (R): 2.866 -0.315 0.657 1.028 0.121 0.776 RESID 505 (Q): -2.445 -0.232 -0.149 0.478 -0.964 -0.036 RESID 506 (G): -2.629 ----- 0.427 0.544 ----- -0.125 RESID 507 (R): 2.887 -0.379 -3.219 1.794 -1.102 0.287 RESID 508 (I): -2.572 0.601 2.372 -0.828 2.981 -0.668 RESID 509 (Q): -1.212 0.117 -0.735 -0.388 0.108 0.497 RESID 510 (A): 2.448 0.292 -0.879 -0.006 -0.966 0.435 RESID 511 (T): 0.895 -0.206 -0.209 0.224 0.052 1.347 RESID 512 (T): 10.414 0.535 -0.702 -1.595 0.092 0.139 RESID 513 (D): -1.453 0.124 3.677 -1.657 0.541 -0.552 RESID 514 (I): 1.964 -0.322 -0.729 1.150 0.032 0.749 RESID 515 (F): 0.037 0.149 0.095 -0.628 -1.026 -0.582 RESID 516 (K): 1.392 0.269 0.173 -0.657 1.970 -0.104 RESID 517 (A): 0.182 0.011 ----- 0.520 0.158 -0.007 RESID 518 (G): ----- ----- 0.931 1.353 ----- ----- RESID 519 (L): 2.019 0.210 -0.457 -1.349 -0.744 0.675 RESID 520 (T): 4.208 0.395 ----- -2.150 3.546 0.836 RESID 522 (C): ----- -0.080 1.724 0.066 5.517 ----- RESID 523 (H): 4.722 0.032 2.099 -0.504 3.117 -0.587 RESID 524 (L): -0.138 -0.130 1.450 -0.205 0.340 -0.247 RESID 525 (N): -1.655 0.066 -0.323 -0.527 0.418 0.135 RESID 526 (Q): 1.105 -0.390 -1.217 0.472 -0.427 -0.367 RESID 527 (L): -4.606 -0.354 1.037 -0.696 0.890 -1.329 RESID 528 (R): 0.526 -0.187 ----- 1.252 0.807 0.137 RESID 529 (P): ----- 0.124 -0.972 0.322 -0.094 ----- RESID 530 (L): -1.796 -0.020 0.364 -1.378 0.382 -1.048 RESID 531 (K): 1.106 -0.050 -2.341 -0.164 -1.247 0.536 RESID 532 (V): 1.137 -1.277 -0.633 2.448 0.882 -0.861 RESID 533 (R): -4.451 0.185 -1.916 -1.724 -0.813 0.557 RESID 534 (A): 3.969 -0.164 1.384 0.540 2.116 1.077 RESID 535 (N): 1.449 0.600 -1.830 -0.970 1.844 0.275 RESID 536 (L): 5.678 0.887 -0.755 0.213 -2.924 1.728 RESID 537 (V): 1.434 -0.419 0.206 1.085 -0.607 1.095 RESID 538 (V): 3.047 0.386 ----- -1.280 -0.730 0.785 RESID 539 (P): ----- 0.079 0.252 -0.305 1.768 ----- RESID 540 (M): -4.176 -0.525 -0.295 0.960 -1.828 0.344 RESID 541 (V): 3.898 -0.034 0.809 1.001 -0.504 -0.003 RESID 542 (I): 2.014 -0.100 0.349 0.132 0.831 -0.553 RESID 543 (D): 5.486 -0.118 ----- 1.003 0.134 0.802 RESID 544 (D): ----- -0.078 -0.317 0.308 1.816 ----- RESID 545 (Q): 0.199 ----- ----- -1.090 ----- 0.417 RESID 546 (L): ----- ----- -1.146 ----- ----- ----- RESID 547 (F): 3.062 0.216 1.906 1.029 -2.137 0.656 RESID 548 (G): -1.649 ----- -2.140 0.635 ----- 0.460 RESID 549 (L): -0.235 -0.141 -1.646 -1.441 -1.678 1.440 RESID 550 (L): 4.234 0.189 -1.000 -0.317 -0.362 1.106 RESID 551 (I): 1.783 0.014 -0.514 0.433 1.590 0.597 RESID 552 (A): 0.490 0.539 0.245 -1.131 2.740 1.650 RESID 553 (H): -6.550 0.986 2.470 -2.343 4.736 1.108 RESID 554 (Q): -0.445 0.215 -0.906 1.355 1.450 -0.236 RESID 555 (A): 6.343 0.200 -0.433 -0.604 1.519 2.838 RESID 556 (S): -0.790 -0.495 1.247 1.817 -0.740 0.057 RESID 557 (E): 0.185 ----- ----- -0.633 0.572 -0.253 RESID 558 (P): ----- -0.217 -0.719 -0.109 0.687 ----- RESID 559 (R): -0.044 -0.402 -3.515 1.608 1.651 -0.152 RESID 560 (Q): 3.195 0.671 0.396 -1.306 -0.736 0.164 RESID 561 (W): 6.819 0.053 -0.339 -0.594 -0.741 0.741 RESID 562 (Q): 3.496 -0.106 0.146 0.257 -0.358 1.275 RESID 563 (E): -2.216 -0.127 0.703 0.796 -0.477 0.120 RESID 564 (I): -2.355 0.286 -0.401 -1.148 0.535 0.429 RESID 565 (E): -0.227 -0.145 -1.333 -1.100 0.062 -1.630 RESID 566 (I): -1.184 -0.336 0.949 0.697 0.514 -0.686 RESID 567 (D): 0.509 -0.017 0.271 0.282 0.379 0.729 RESID 568 (Q): -0.941 0.042 0.572 0.810 0.592 0.107 RESID 569 (F): 4.033 0.107 -0.065 0.634 1.328 0.627 RESID 570 (S): -0.811 0.216 0.530 0.043 0.158 0.488 RESID 571 (E): 1.926 0.229 0.067 0.142 -0.296 0.465 RESID 572 (L): 2.557 0.064 0.036 0.158 -0.358 0.271 RESID 573 (A): 0.050 -0.196 0.584 0.808 1.042 0.395 RESID 574 (S): 2.220 0.242 0.593 0.204 0.011 0.436 RESID 575 (T): 1.256 0.064 0.002 0.107 -0.164 0.699 RESID 576 (G): -1.303 ----- -1.178 0.638 ----- 0.839 RESID 577 (S): 0.735 -0.168 ----- 2.088 ----- 0.959 RESID 578 (L): ----- -0.309 -0.047 0.539 0.083 ----- RESID 579 (V): 3.908 ----- ----- ----- -0.544 1.565 RESID 584 (H): ----- 0.171 -0.197 -1.373 0.289 ----- RESID 585 (F): 1.159 0.069 0.774 -1.275 -0.163 0.214 RESID 586 (L): -0.910 0.006 0.011 -0.665 0.473 -0.743 RESID 587 (E): 2.376 0.143 -0.932 -0.982 0.966 -0.443 RESID 588 (Q): -0.362 0.100 -0.834 -1.276 0.452 0.606 RESID 589 (T): 1.635 0.172 -1.179 -1.933 0.744 -0.462 RESID 590 (I): 1.216 0.212 -0.751 -1.505 1.397 0.026 RESID 591 (A): 2.641 0.130 -0.738 -1.115 -0.059 0.273 RESID 592 (S): 0.240 -0.012 -0.519 -1.014 0.175 0.174 DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 127 Average Difference: -0.581 +/- 2.873 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 139 Average Difference: -0.050 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 128 Average Difference: 0.058 +/- 1.192 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 137 Average Difference: 0.045 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 133 Average Difference: -0.306 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 127 Average Difference: -0.206 +/- 0.684 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 431 (A): HA 4.315 4.315 4.150 0.165 RESID 431 (A): C 177.643 177.643 176.116 1.527 RESID 431 (A): CA 52.380 52.380 52.304 0.076 RESID 431 (A): CB 19.190 19.190 19.008 0.182 RESID 432 (V): N 120.312 120.312 121.125 -0.813 RESID 432 (V): HA 4.019 4.019 4.281 -0.262 RESID 432 (V): C 175.763 175.763 177.120 -1.357 RESID 432 (V): CA 62.234 62.234 61.162 1.072 RESID 432 (V): CB 33.009 33.009 33.270 -0.261 RESID 432 (V): H 8.178 8.178 8.182 -0.004 RESID 433 (Q): N 124.379 124.379 121.739 2.640 RESID 433 (Q): CB 29.519 29.519 28.101 1.418 RESID 433 (Q): H 8.502 8.502 8.780 -0.278 RESID 435 (S): HA 4.069 4.069 4.297 -0.228 RESID 435 (S): C 178.994 178.994 175.540 3.454 RESID 435 (S): CA 60.511 60.511 60.663 -0.152 RESID 435 (S): CB 62.860 62.860 62.871 -0.011 RESID 436 (E): N 119.753 119.753 119.492 0.261 RESID 436 (E): HA 4.293 4.293 4.389 -0.096 RESID 436 (E): C 176.644 176.644 175.144 1.500 RESID 436 (E): CA 56.016 56.016 55.473 0.543 RESID 436 (E): CB 30.335 30.335 28.800 1.535 RESID 436 (E): H 7.805 7.805 8.229 -0.424 RESID 437 (L): N 120.618 120.618 120.890 -0.272 RESID 437 (L): HA 4.150 4.150 4.141 0.009 RESID 437 (L): CA 55.497 55.497 55.834 -0.337 RESID 437 (L): CB 43.460 43.460 41.853 1.607 RESID 437 (L): H 7.352 7.352 7.114 0.238 RESID 440 (R): HA 3.240 3.240 3.961 -0.721 RESID 440 (R): C 175.895 175.895 178.008 -2.113 RESID 440 (R): CA 60.040 60.040 58.961 1.079 RESID 440 (R): CB 30.218 30.218 30.511 -0.293 RESID 441 (Q): N 117.761 117.761 117.862 -0.101 RESID 441 (Q): HA 3.894 3.894 4.325 -0.431 RESID 441 (Q): C 177.959 177.959 177.900 0.059 RESID 441 (Q): CA 58.904 58.904 58.513 0.391 RESID 441 (Q): CB 27.387 27.387 28.433 -1.046 RESID 441 (Q): H 8.075 8.075 8.192 -0.117 RESID 442 (A): N 120.325 120.325 123.774 -3.449 RESID 442 (A): HA 4.142 4.142 4.110 0.032 RESID 442 (A): C 181.535 181.535 179.792 1.743 RESID 442 (A): CA 54.843 54.843 55.188 -0.345 RESID 442 (A): CB 18.746 18.746 18.241 0.505 RESID 442 (A): H 7.859 7.859 7.781 0.078 RESID 443 (I): N 120.878 120.878 114.755 6.123 RESID 443 (I): HA 3.412 3.412 3.645 -0.233 RESID 443 (I): C 177.554 177.554 177.452 0.102 RESID 443 (I): CA 65.839 65.839 64.417 1.422 RESID 443 (I): CB 37.236 37.236 37.179 0.057 RESID 443 (I): H 7.668 7.668 7.363 0.305 RESID 444 (F): N 119.157 119.157 120.793 -1.636 RESID 444 (F): HA 4.364 4.364 4.230 0.134 RESID 444 (F): C 178.054 178.054 177.852 0.202 RESID 444 (F): CA 58.952 58.952 61.675 -2.723 RESID 444 (F): CB 37.948 37.948 38.934 -0.986 RESID 444 (F): H 8.128 8.128 7.314 0.814 RESID 445 (E): N 116.382 116.382 119.172 -2.790 RESID 445 (E): HA 3.985 3.985 4.053 -0.068 RESID 445 (E): C 179.563 179.563 179.542 0.021 RESID 445 (E): CA 59.156 59.156 59.624 -0.468 RESID 445 (E): CB 29.177 29.177 29.542 -0.365 RESID 445 (E): H 8.711 8.711 9.078 -0.367 RESID 446 (T): N 118.118 118.118 116.457 1.661 RESID 446 (T): HA 4.066 4.066 4.116 -0.050 RESID 446 (T): C 175.861 175.861 176.443 -0.582 RESID 446 (T): CA 67.041 67.041 66.680 0.361 RESID 446 (T): CB 68.218 68.218 68.727 -0.509 RESID 446 (T): H 8.105 8.105 7.886 0.219 RESID 447 (L): N 121.874 121.874 121.781 0.093 RESID 447 (L): HA 3.852 3.852 3.898 -0.046 RESID 447 (L): C 179.512 179.512 179.047 0.465 RESID 447 (L): CA 58.956 58.956 58.070 0.886 RESID 447 (L): CB 42.493 42.493 41.258 1.234 RESID 447 (L): H 8.552 8.552 7.479 1.073 RESID 448 (V): N 108.313 108.313 118.367 -10.054 RESID 448 (V): HA 4.039 4.039 3.743 0.296 RESID 448 (V): C 177.323 177.323 176.962 0.361 RESID 448 (V): CA 64.562 64.562 65.644 -1.082 RESID 448 (V): CB 30.055 30.055 31.248 -1.193 RESID 448 (V): H 7.695 7.695 7.561 0.134 RESID 449 (A): N 124.683 124.683 122.593 2.090 RESID 449 (A): HA 4.246 4.246 4.012 0.234 RESID 449 (A): C 181.275 181.275 179.919 1.356 RESID 449 (A): CA 55.054 55.054 55.279 -0.225 RESID 449 (A): CB 18.528 18.528 18.244 0.284 RESID 449 (A): H 7.421 7.421 7.502 -0.081 RESID 450 (K): N 118.092 118.092 118.484 -0.392 RESID 450 (K): HA 4.170 4.170 4.114 0.056 RESID 450 (K): C 180.083 180.083 179.389 0.694 RESID 450 (K): CA 58.219 58.219 59.128 -0.909 RESID 450 (K): CB 31.697 31.697 32.493 -0.796 RESID 450 (K): H 8.806 8.806 8.137 0.669 RESID 451 (G): N 108.217 108.217 108.340 -0.123 RESID 451 (G): C 173.724 173.724 175.920 -2.196 RESID 451 (G): CA 47.965 47.965 47.462 0.503 RESID 451 (G): H 8.816 8.816 8.661 0.155 RESID 452 (R): N 122.310 122.310 122.220 0.090 RESID 452 (R): HA 4.100 4.100 4.072 0.028 RESID 452 (R): C 178.908 178.908 178.301 0.607 RESID 452 (R): CA 60.504 60.504 59.367 1.137 RESID 452 (R): CB 30.208 30.208 30.365 -0.157 RESID 452 (R): H 8.190 8.190 8.204 -0.014 RESID 453 (E): N 119.749 119.749 118.004 1.745 RESID 453 (E): HA 4.076 4.076 4.150 -0.074 RESID 453 (E): C 178.638 178.638 178.836 -0.198 RESID 453 (E): CA 58.999 58.999 58.750 0.249 RESID 453 (E): CB 30.188 30.188 29.806 0.382 RESID 453 (E): H 7.872 7.872 7.511 0.361 RESID 454 (L): N 119.235 119.235 119.531 -0.296 RESID 454 (L): HA 4.157 4.157 4.095 0.062 RESID 454 (L): C 178.446 178.446 178.615 -0.169 RESID 454 (L): CA 57.868 57.868 57.717 0.151 RESID 454 (L): CB 43.001 43.001 42.414 0.587 RESID 454 (L): H 8.275 8.275 8.368 -0.093 RESID 455 (L): N 112.983 112.983 115.582 -2.599 RESID 455 (L): HA 4.406 4.406 4.135 0.271 RESID 455 (L): C 177.047 177.047 177.126 -0.079 RESID 455 (L): CA 54.730 54.730 55.657 -0.927 RESID 455 (L): CB 43.848 43.848 42.323 1.525 RESID 455 (L): H 7.393 7.393 8.177 -0.784 RESID 456 (A): N 124.090 124.090 118.409 5.681 RESID 456 (A): HA 4.239 4.239 4.124 0.115 RESID 456 (A): C 177.010 177.010 176.929 0.081 RESID 456 (A): CA 52.955 52.955 52.602 0.353 RESID 456 (A): CB 16.479 16.479 16.226 0.254 RESID 456 (A): H 8.567 8.567 7.616 0.951 RESID 457 (C): N 111.388 111.388 115.527 -4.139 RESID 457 (C): HA 5.658 5.658 4.523 1.135 RESID 457 (C): C 173.094 173.094 174.180 -1.086 RESID 457 (C): CA 54.770 54.770 57.035 -2.265 RESID 457 (C): CB 29.803 29.803 29.600 0.203 RESID 457 (C): H 6.942 6.942 7.604 -0.662 RESID 458 (D): N 117.058 117.058 119.462 -2.404 RESID 458 (D): HA 4.808 4.808 4.786 0.022 RESID 458 (D): C 175.313 175.313 175.563 -0.250 RESID 458 (D): CA 57.780 57.780 54.653 3.127 RESID 458 (D): CB 42.699 42.699 43.289 -0.590 RESID 458 (D): H 7.157 7.157 8.390 -1.233 RESID 459 (R): N 117.570 117.570 117.941 -0.371 RESID 459 (R): HA 5.396 5.396 4.613 0.783 RESID 459 (R): C 174.465 174.465 173.637 0.828 RESID 459 (R): CA 55.628 55.628 55.525 0.103 RESID 459 (R): CB 35.127 35.127 33.770 1.357 RESID 459 (R): H 7.946 7.946 7.527 0.419 RESID 460 (V): N 126.878 126.878 122.465 4.413 RESID 460 (V): HA 5.410 5.410 4.480 0.930 RESID 460 (V): C 174.698 174.698 173.936 0.762 RESID 460 (V): CA 61.229 61.229 61.116 0.113 RESID 460 (V): CB 35.335 35.335 36.038 -0.703 RESID 460 (V): H 9.200 9.200 8.778 0.422 RESID 461 (I): N 120.070 120.070 119.767 0.303 RESID 461 (I): HA 5.198 5.198 4.777 0.421 RESID 461 (I): C 174.647 174.647 173.493 1.154 RESID 461 (I): CA 59.112 59.112 59.625 -0.513 RESID 461 (I): CB 42.959 42.959 42.021 0.938 RESID 461 (I): H 9.247 9.247 8.586 0.661 RESID 462 (V): N 118.676 118.676 121.850 -3.174 RESID 462 (V): HA 4.668 4.668 4.547 0.121 RESID 462 (V): C 173.970 173.970 174.874 -0.904 RESID 462 (V): CA 61.528 61.528 61.408 0.120 RESID 462 (V): CB 33.865 33.865 33.428 0.437 RESID 462 (V): H 7.400 7.400 8.838 -1.438 RESID 463 (Y): N 131.551 131.551 126.196 5.355 RESID 463 (Y): HA 4.937 4.937 5.415 -0.478 RESID 463 (Y): C 173.196 173.196 172.685 0.511 RESID 463 (Y): CA 55.589 55.589 55.842 -0.253 RESID 463 (Y): CB 41.849 41.849 42.257 -0.408 RESID 463 (Y): H 8.782 8.782 7.997 0.785 RESID 464 (A): N 127.436 127.436 123.604 3.832 RESID 464 (A): HA 4.418 4.418 3.806 0.612 RESID 464 (A): C 175.095 175.095 174.346 0.749 RESID 464 (A): CA 50.422 50.422 49.542 0.880 RESID 464 (A): CB 22.676 22.676 22.364 0.312 RESID 464 (A): H 8.295 8.295 7.703 0.592 RESID 465 (F): N 116.385 116.385 118.714 -2.329 RESID 465 (F): HA 4.434 4.434 4.667 -0.233 RESID 465 (F): C 176.189 176.189 175.910 0.279 RESID 465 (F): CA 56.771 56.771 57.683 -0.912 RESID 465 (F): CB 42.082 42.082 38.851 3.231 RESID 465 (F): H 7.426 7.426 8.422 -0.996 RESID 466 (D): N 121.980 121.980 124.533 -2.553 RESID 466 (D): HA 4.765 4.765 4.424 0.341 RESID 466 (D): C 178.212 178.212 177.254 0.958 RESID 466 (D): CA 52.007 52.007 53.466 -1.459 RESID 466 (D): CB 41.201 41.201 42.146 -0.945 RESID 466 (D): H 8.012 8.012 7.955 0.057 RESID 467 (D): N 116.915 116.915 118.962 -2.047 RESID 467 (D): HA 4.146 4.146 4.455 -0.309 RESID 467 (D): C 176.189 176.189 175.245 0.944 RESID 467 (D): CA 56.172 56.172 55.066 1.105 RESID 467 (D): CB 40.189 40.189 40.351 -0.162 RESID 467 (D): H 8.335 8.335 8.629 -0.294 RESID 468 (N): N 116.918 116.918 116.412 0.506 RESID 468 (N): HA 4.689 4.689 4.767 -0.078 RESID 468 (N): C 174.068 174.068 174.924 -0.856 RESID 468 (N): CA 52.711 52.711 52.456 0.255 RESID 468 (N): CB 39.418 39.418 38.779 0.639 RESID 468 (N): H 8.237 8.237 7.938 0.299 RESID 469 (Y): N 113.180 113.180 115.651 -2.471 RESID 469 (Y): HA 3.614 3.614 4.170 -0.556 RESID 469 (Y): C 173.766 173.766 174.370 -0.604 RESID 469 (Y): CA 60.636 60.636 59.053 1.583 RESID 469 (Y): CB 34.697 34.697 36.261 -1.564 RESID 469 (Y): H 7.975 7.975 7.107 0.868 RESID 470 (V): N 120.871 120.871 118.832 2.039 RESID 470 (V): HA 4.100 4.100 4.336 -0.236 RESID 470 (V): CA 63.555 63.555 61.742 1.813 RESID 470 (V): CB 31.054 31.054 33.159 -2.105 RESID 470 (V): H 8.354 8.354 7.693 0.661 RESID 474 (V): HA 4.288 4.288 3.554 0.734 RESID 474 (V): C 175.489 175.489 176.017 -0.528 RESID 474 (V): CA 61.669 61.669 65.345 -3.676 RESID 474 (V): CB 32.382 32.382 31.545 0.837 RESID 475 (A): N 118.920 118.920 118.506 0.414 RESID 475 (A): HA 4.552 4.552 4.610 -0.058 RESID 475 (A): C 174.363 174.363 174.672 -0.309 RESID 475 (A): CA 52.023 52.023 51.722 0.301 RESID 475 (A): CB 23.339 23.339 21.558 1.781 RESID 475 (A): H 7.321 7.321 7.266 0.055 RESID 476 (E): N 121.933 121.933 121.782 0.151 RESID 476 (E): HA 5.128 5.128 4.588 0.540 RESID 476 (E): C 173.921 173.921 175.110 -1.189 RESID 476 (E): CA 55.372 55.372 55.693 -0.321 RESID 476 (E): CB 35.144 35.144 32.698 2.446 RESID 476 (E): H 8.969 8.969 8.547 0.422 RESID 477 (S): N 121.397 121.397 122.882 -1.485 RESID 477 (S): HA 4.855 4.855 4.969 -0.114 RESID 477 (S): C 173.315 173.315 172.634 0.681 RESID 477 (S): CA 56.600 56.600 57.214 -0.614 RESID 477 (S): CB 64.022 64.022 64.390 -0.368 RESID 477 (S): H 9.069 9.069 8.720 0.349 RESID 478 (V): N 128.194 128.194 122.509 5.685 RESID 478 (V): HA 5.287 5.287 4.516 0.771 RESID 478 (V): C 173.093 173.093 174.733 -1.640 RESID 478 (V): CA 58.849 58.849 59.814 -0.965 RESID 478 (V): CB 35.764 35.764 34.886 0.878 RESID 478 (V): H 9.081 9.081 8.327 0.754 RESID 479 (A): N 129.566 129.566 130.166 -0.600 RESID 479 (A): HA 4.358 4.358 4.358 0.000 RESID 479 (A): C 176.760 176.760 177.645 -0.885 RESID 479 (A): CA 52.215 52.215 52.364 -0.149 RESID 479 (A): CB 20.082 20.082 19.663 0.419 RESID 479 (A): H 8.688 8.688 8.379 0.309 RESID 480 (E): N 120.391 120.391 120.405 -0.014 RESID 480 (E): HA 4.011 4.011 4.078 -0.067 RESID 480 (E): C 177.201 177.201 177.484 -0.283 RESID 480 (E): CA 58.178 58.178 58.364 -0.186 RESID 480 (E): CB 29.829 29.829 29.767 0.062 RESID 480 (E): H 8.531 8.531 8.586 -0.055 RESID 481 (G): N 110.913 110.913 110.436 0.477 RESID 481 (G): C 174.000 174.000 174.092 -0.092 RESID 481 (G): CA 44.644 44.644 44.325 0.319 RESID 481 (G): H 8.557 8.557 8.704 -0.147 RESID 482 (W): N 119.571 119.571 122.467 -2.896 RESID 482 (W): HA 5.200 5.200 5.006 0.194 RESID 482 (W): CA 53.641 53.641 54.162 -0.521 RESID 482 (W): CB 29.556 29.556 29.527 0.029 RESID 482 (W): H 7.066 7.066 7.204 -0.138 RESID 484 (Q): CB 28.700 28.700 28.728 -0.028 RESID 485 (A): HA 4.021 4.021 4.193 -0.172 RESID 485 (A): C 180.181 180.181 179.112 1.069 RESID 485 (A): CA 55.328 55.328 54.347 0.981 RESID 485 (A): CB 18.537 18.537 18.777 -0.240 RESID 486 (R): N 114.901 114.901 117.934 -3.033 RESID 486 (R): HA 4.104 4.104 4.059 0.045 RESID 486 (R): C 176.165 176.165 176.681 -0.516 RESID 486 (R): CA 58.068 58.068 58.688 -0.619 RESID 486 (R): CB 29.624 29.624 29.859 -0.235 RESID 486 (R): H 8.998 8.998 8.213 0.785 RESID 487 (D): N 117.227 117.227 116.692 0.535 RESID 487 (D): HA 4.724 4.724 4.608 0.116 RESID 487 (D): C 175.859 175.859 176.235 -0.376 RESID 487 (D): CA 54.873 54.873 55.452 -0.579 RESID 487 (D): CB 41.415 41.415 41.005 0.410 RESID 487 (D): H 7.424 7.424 7.842 -0.418 RESID 488 (Q): N 117.558 117.558 118.898 -1.340 RESID 488 (Q): HA 4.471 4.471 4.502 -0.031 RESID 488 (Q): C 175.010 175.010 174.925 0.085 RESID 488 (Q): CA 54.037 54.037 54.979 -0.942 RESID 488 (Q): CB 29.989 29.989 30.069 -0.080 RESID 488 (Q): H 7.548 7.548 8.001 -0.453 RESID 489 (V): N 122.991 122.991 123.925 -0.934 RESID 489 (V): HA 4.102 4.102 4.168 -0.066 RESID 489 (V): C 175.471 175.471 175.564 -0.093 RESID 489 (V): CA 62.947 62.947 60.664 2.283 RESID 489 (V): CB 31.473 31.473 32.640 -1.167 RESID 489 (V): H 8.426 8.426 8.496 -0.070 RESID 490 (I): N 128.401 128.401 127.954 0.447 RESID 490 (I): HA 4.310 4.310 3.917 0.393 RESID 490 (I): H 8.474 8.474 8.507 -0.033 RESID 491 (E): HA 4.361 4.361 4.121 0.240 RESID 491 (E): C 174.175 174.175 176.066 -1.891 RESID 491 (E): CA 54.874 54.874 57.476 -2.602 RESID 491 (E): CB 31.063 31.063 30.039 1.024 RESID 492 (D): N 117.270 117.270 121.276 -4.006 RESID 492 (D): HA 4.730 4.730 4.680 0.050 RESID 492 (D): CA 52.914 52.914 51.883 1.031 RESID 492 (D): CB 44.223 44.223 41.161 3.062 RESID 492 (D): H 6.870 6.870 8.251 -1.381 RESID 493 (P): C 178.700 178.700 176.106 2.594 RESID 493 (P): CA 63.429 63.429 61.914 1.515 RESID 493 (P): CB 32.064 32.064 32.495 -0.431 RESID 494 (C): N 121.800 121.800 122.056 -0.256 RESID 494 (C): H 8.010 8.010 8.222 -0.212 RESID 495 (F): CB 36.800 36.800 38.706 -1.906 RESID 500 (V): C 177.132 177.132 177.906 -0.774 RESID 501 (E): N 117.783 117.783 119.049 -1.266 RESID 501 (E): C 178.329 178.329 178.112 0.217 RESID 501 (E): H 8.169 8.169 8.284 -0.115 RESID 502 (A): N 120.877 120.877 122.647 -1.770 RESID 502 (A): HA 3.976 3.976 3.849 0.127 RESID 502 (A): C 181.216 181.216 179.519 1.697 RESID 502 (A): CA 55.113 55.113 54.924 0.189 RESID 502 (A): CB 17.660 17.660 17.773 -0.112 RESID 502 (A): H 7.982 7.982 7.852 0.130 RESID 503 (Y): N 116.217 116.217 117.127 -0.910 RESID 503 (Y): HA 4.440 4.440 4.235 0.205 RESID 503 (Y): C 178.488 178.488 178.754 -0.266 RESID 503 (Y): CA 62.517 62.517 60.486 2.030 RESID 503 (Y): CB 38.834 38.834 37.934 0.900 RESID 503 (Y): H 7.310 7.310 7.220 0.090 RESID 504 (R): N 122.384 122.384 118.007 4.377 RESID 504 (R): HA 3.748 3.748 3.999 -0.251 RESID 504 (R): C 177.207 177.207 176.412 0.795 RESID 504 (R): CA 59.734 59.734 58.714 1.020 RESID 504 (R): CB 30.200 30.200 29.884 0.316 RESID 504 (R): H 8.424 8.424 7.529 0.895 RESID 505 (Q): N 112.682 112.682 116.770 -4.088 RESID 505 (Q): HA 4.220 4.220 4.356 -0.136 RESID 505 (Q): C 176.342 176.342 176.342 0.000 RESID 505 (Q): CA 55.587 55.587 55.545 0.042 RESID 505 (Q): CB 28.591 28.591 29.685 -1.094 RESID 505 (Q): H 7.436 7.436 7.343 0.093 RESID 506 (G): N 107.068 107.068 108.787 -1.719 RESID 506 (G): C 174.202 174.202 173.491 0.711 RESID 506 (G): CA 45.499 45.499 45.010 0.489 RESID 506 (G): H 7.910 7.910 8.108 -0.198 RESID 507 (R): N 123.044 123.044 120.641 2.403 RESID 507 (R): HA 3.857 3.857 4.310 -0.453 RESID 507 (R): C 172.375 172.375 175.639 -3.264 RESID 507 (R): CA 57.969 57.969 55.853 2.116 RESID 507 (R): CB 30.269 30.269 31.199 -0.930 RESID 507 (R): H 7.934 7.934 7.520 0.414 RESID 508 (I): N 120.600 120.600 121.605 -1.005 RESID 508 (I): HA 4.819 4.819 4.403 0.416 RESID 508 (I): C 177.238 177.238 174.695 2.543 RESID 508 (I): CA 59.801 59.801 60.044 -0.243 RESID 508 (I): CB 41.877 41.877 38.877 3.001 RESID 508 (I): H 7.572 7.572 8.297 -0.725 RESID 509 (Q): N 127.676 127.676 128.229 -0.553 RESID 509 (Q): HA 4.761 4.761 4.721 0.040 RESID 509 (Q): C 172.804 172.804 173.752 -0.948 RESID 509 (Q): CA 54.158 54.158 54.820 -0.662 RESID 509 (Q): CB 31.078 31.078 31.433 -0.355 RESID 509 (Q): H 8.894 8.894 8.346 0.548 RESID 510 (A): N 132.910 132.910 130.600 2.310 RESID 510 (A): HA 4.912 4.912 4.764 0.148 RESID 510 (A): C 175.581 175.581 176.643 -1.062 RESID 510 (A): CA 51.180 51.180 51.368 -0.188 RESID 510 (A): CB 19.939 19.939 20.592 -0.653 RESID 510 (A): H 9.110 9.110 8.791 0.319 RESID 511 (T): N 123.543 123.543 123.403 0.140 RESID 511 (T): HA 4.636 4.636 4.836 -0.200 RESID 511 (T): C 174.690 174.690 175.016 -0.326 RESID 511 (T): CA 61.883 61.883 61.774 0.109 RESID 511 (T): CB 69.826 69.826 70.040 -0.214 RESID 511 (T): H 9.525 9.525 8.325 1.200 RESID 512 (T): N 129.502 129.502 119.537 9.965 RESID 512 (T): HA 4.524 4.524 3.937 0.587 RESID 512 (T): C 172.791 172.791 173.559 -0.768 RESID 512 (T): CA 63.974 63.974 65.456 -1.482 RESID 512 (T): CB 69.199 69.199 69.149 0.050 RESID 512 (T): H 9.024 9.024 8.883 0.141 RESID 513 (D): N 113.203 113.203 114.859 -1.656 RESID 513 (D): HA 4.891 4.891 4.916 -0.025 RESID 513 (D): C 179.282 179.282 175.692 3.590 RESID 513 (D): CA 51.637 51.637 52.951 -1.314 RESID 513 (D): CB 42.591 42.591 42.083 0.508 RESID 513 (D): H 7.263 7.263 7.734 -0.471 RESID 514 (I): N 122.554 122.554 121.314 1.240 RESID 514 (I): HA 3.595 3.595 3.918 -0.323 RESID 514 (I): C 175.984 175.984 176.924 -0.940 RESID 514 (I): CA 64.552 64.552 63.146 1.406 RESID 514 (I): CB 37.796 37.796 37.686 0.110 RESID 514 (I): H 9.465 9.465 8.712 0.753 RESID 515 (F): N 117.573 117.573 117.782 -0.209 RESID 515 (F): HA 4.399 4.399 4.253 0.146 RESID 515 (F): C 176.347 176.347 176.243 0.104 RESID 515 (F): CA 59.346 59.346 60.081 -0.735 RESID 515 (F): CB 37.709 37.709 38.762 -1.053 RESID 515 (F): H 7.804 7.804 8.406 -0.602 RESID 516 (K): N 118.690 118.690 117.244 1.446 RESID 516 (K): HA 4.692 4.692 4.441 0.251 RESID 516 (K): C 175.821 175.821 175.614 0.207 RESID 516 (K): CA 54.851 54.851 55.459 -0.608 RESID 516 (K): CB 33.855 33.855 31.803 2.052 RESID 516 (K): H 7.559 7.559 7.668 -0.109 RESID 517 (A): N 121.471 121.471 121.336 0.135 RESID 517 (A): HA 4.530 4.530 4.538 -0.008 RESID 517 (A): CA 52.124 52.124 51.610 0.514 RESID 517 (A): CB 20.974 20.974 20.853 0.121 RESID 517 (A): H 7.219 7.219 7.244 -0.025 RESID 518 (G): C 175.423 175.423 174.779 0.644 RESID 518 (G): CA 46.692 46.692 45.307 1.385 RESID 519 (L): N 119.857 119.857 118.035 1.822 RESID 519 (L): HA 4.348 4.348 4.148 0.200 RESID 519 (L): C 177.704 177.704 177.663 0.041 RESID 519 (L): CA 54.535 54.535 55.577 -1.042 RESID 519 (L): CB 41.174 41.174 42.135 -0.961 RESID 519 (L): H 8.531 8.531 7.738 0.793 RESID 520 (T): N 113.386 113.386 107.080 6.306 RESID 520 (T): HA 4.260 4.260 3.932 0.328 RESID 520 (T): CA 61.653 61.653 62.939 -1.286 RESID 520 (T): CB 71.260 71.260 67.837 3.424 RESID 520 (T): H 9.352 9.352 8.363 0.989 RESID 522 (C): HA 4.385 4.385 4.518 -0.133 RESID 522 (C): C 175.903 175.903 174.510 1.393 RESID 522 (C): CA 58.664 58.664 57.948 0.716 RESID 522 (C): CB 31.785 31.785 26.247 5.538 RESID 523 (H): N 125.416 125.416 120.322 5.094 RESID 523 (H): HA 4.430 4.430 4.405 0.025 RESID 523 (H): C 178.292 178.292 176.142 2.150 RESID 523 (H): CA 55.874 55.874 56.370 -0.496 RESID 523 (H): CB 33.792 33.792 30.686 3.106 RESID 523 (H): H 7.210 7.210 7.808 -0.598 RESID 524 (L): N 120.382 120.382 120.392 -0.010 RESID 524 (L): HA 3.447 3.447 3.636 -0.189 RESID 524 (L): C 179.772 179.772 178.109 1.663 RESID 524 (L): CA 58.643 58.643 58.444 0.199 RESID 524 (L): CB 41.395 41.395 41.067 0.328 RESID 524 (L): H 8.407 8.407 8.530 -0.123 RESID 525 (N): N 115.617 115.617 117.014 -1.397 RESID 525 (N): HA 4.474 4.474 4.413 0.061 RESID 525 (N): C 176.493 176.493 176.702 -0.209 RESID 525 (N): CA 55.154 55.154 55.840 -0.686 RESID 525 (N): CB 38.056 38.056 38.058 -0.002 RESID 525 (N): H 8.540 8.540 8.309 0.231 RESID 526 (Q): N 116.828 116.828 115.454 1.374 RESID 526 (Q): HA 4.004 4.004 4.346 -0.342 RESID 526 (Q): C 175.549 175.549 176.874 -1.325 RESID 526 (Q): CA 57.483 57.483 57.069 0.414 RESID 526 (Q): CB 29.433 29.433 29.848 -0.415 RESID 526 (Q): H 7.492 7.492 7.712 -0.220 RESID 527 (L): N 115.200 115.200 118.820 -3.620 RESID 527 (L): HA 4.064 4.064 4.547 -0.483 RESID 527 (L): C 178.808 178.808 177.564 1.244 RESID 527 (L): CA 55.460 55.460 56.076 -0.616 RESID 527 (L): CB 43.643 43.643 42.517 1.126 RESID 527 (L): H 6.803 6.803 8.277 -1.474 RESID 528 (R): N 121.174 121.174 121.108 0.066 RESID 528 (R): HA 4.230 4.230 4.447 -0.217 RESID 528 (R): CA 61.240 61.240 59.528 1.712 RESID 528 (R): CB 28.670 28.670 27.676 0.994 RESID 528 (R): H 8.763 8.763 8.791 -0.028 RESID 529 (P): HA 4.397 4.397 4.269 0.128 RESID 529 (P): C 176.672 176.672 177.778 -1.106 RESID 529 (P): CA 65.693 65.693 65.726 -0.033 RESID 529 (P): CB 30.983 30.983 31.131 -0.148 RESID 530 (L): N 112.952 112.952 114.000 -1.048 RESID 530 (L): HA 4.198 4.198 4.235 -0.037 RESID 530 (L): C 176.746 176.746 176.179 0.567 RESID 530 (L): CA 53.564 53.564 54.763 -1.199 RESID 530 (L): CB 42.143 42.143 41.340 0.803 RESID 530 (L): H 6.762 6.762 7.930 -1.168 RESID 531 (K): N 114.491 114.491 113.959 0.532 RESID 531 (K): HA 3.921 3.921 3.944 -0.023 RESID 531 (K): C 173.427 173.427 175.627 -2.200 RESID 531 (K): CA 56.732 56.732 57.093 -0.361 RESID 531 (K): CB 28.329 28.329 29.707 -1.378 RESID 531 (K): H 8.319 8.319 7.776 0.543 RESID 532 (V): N 114.641 114.641 118.552 -3.911 RESID 532 (V): HA 2.631 2.631 3.840 -1.209 RESID 532 (V): C 174.660 174.660 175.902 -1.242 RESID 532 (V): CA 65.644 65.644 63.829 1.815 RESID 532 (V): CB 32.120 32.120 30.857 1.263 RESID 532 (V): H 6.295 6.295 7.583 -1.288 RESID 533 (R): N 120.970 120.970 126.405 -5.435 RESID 533 (R): HA 4.473 4.473 4.476 -0.003 RESID 533 (R): C 173.734 173.734 175.359 -1.625 RESID 533 (R): CA 55.062 55.062 56.212 -1.150 RESID 533 (R): CB 30.163 30.163 31.572 -1.409 RESID 533 (R): H 8.446 8.446 7.857 0.589 RESID 534 (A): N 123.443 123.443 120.357 3.086 RESID 534 (A): HA 4.842 4.842 4.857 -0.015 RESID 534 (A): C 176.821 176.821 175.497 1.324 RESID 534 (A): CA 51.093 51.093 50.586 0.507 RESID 534 (A): CB 24.474 24.474 21.984 2.490 RESID 534 (A): H 8.477 8.477 7.472 1.005 RESID 535 (N): N 121.981 121.981 121.471 0.510 RESID 535 (N): HA 5.709 5.709 5.142 0.567 RESID 535 (N): C 171.453 171.453 173.315 -1.862 RESID 535 (N): CA 52.188 52.188 52.968 -0.780 RESID 535 (N): CB 44.081 44.081 42.149 1.932 RESID 535 (N): H 8.910 8.910 8.637 0.273 RESID 536 (L): N 132.341 132.341 126.990 5.351 RESID 536 (L): HA 5.104 5.104 4.256 0.848 RESID 536 (L): C 173.245 173.245 174.021 -0.776 RESID 536 (L): CA 53.812 53.812 53.550 0.262 RESID 536 (L): CB 41.977 41.977 44.743 -2.766 RESID 536 (L): H 9.242 9.242 7.458 1.784 RESID 537 (V): N 126.829 126.829 126.233 0.596 RESID 537 (V): HA 4.580 4.580 4.772 -0.192 RESID 537 (V): C 174.764 174.764 174.257 0.507 RESID 537 (V): CA 61.450 61.450 60.621 0.829 RESID 537 (V): CB 35.260 35.260 35.856 -0.596 RESID 537 (V): H 9.258 9.258 8.249 1.009 RESID 538 (V): N 120.280 120.280 118.546 1.734 RESID 538 (V): HA 5.240 5.240 4.760 0.480 RESID 538 (V): CA 56.785 56.785 57.869 -1.084 RESID 538 (V): CB 33.470 33.470 33.800 -0.330 RESID 538 (V): H 8.809 8.809 7.971 0.838 RESID 539 (P): HA 4.756 4.756 4.538 0.218 RESID 539 (P): C 175.826 175.826 175.592 0.234 RESID 539 (P): CA 62.754 62.754 62.747 0.007 RESID 539 (P): CB 34.400 34.400 32.465 1.935 RESID 540 (M): N 118.724 118.724 124.282 -5.558 RESID 540 (M): HA 4.397 4.397 4.824 -0.427 RESID 540 (M): C 173.839 173.839 173.799 0.040 RESID 540 (M): CA 55.758 55.758 54.946 0.812 RESID 540 (M): CB 34.217 34.217 34.803 -0.586 RESID 540 (M): H 8.360 8.360 7.874 0.486 RESID 541 (V): N 125.320 125.320 120.953 4.367 RESID 541 (V): HA 5.100 5.100 5.216 -0.116 RESID 541 (V): C 174.569 174.569 173.962 0.607 RESID 541 (V): CA 60.526 60.526 59.420 1.106 RESID 541 (V): CB 34.461 34.461 35.295 -0.834 RESID 541 (V): H 8.383 8.383 8.167 0.216 RESID 542 (I): N 125.677 125.677 123.150 2.527 RESID 542 (I): HA 4.256 4.256 4.230 0.026 RESID 542 (I): C 175.815 175.815 175.152 0.663 RESID 542 (I): CA 60.441 60.441 60.182 0.259 RESID 542 (I): CB 41.219 41.219 40.720 0.499 RESID 542 (I): H 8.470 8.470 9.048 -0.578 RESID 543 (D): N 130.204 130.204 126.214 3.990 RESID 543 (D): HA 4.150 4.150 4.371 -0.221 RESID 543 (D): CA 56.014 56.014 55.429 0.585 RESID 543 (D): CB 39.515 39.515 40.047 -0.532 RESID 543 (D): H 9.650 9.650 8.688 0.962 RESID 544 (D): HA 4.180 4.180 4.239 -0.059 RESID 544 (D): C 174.473 174.473 175.288 -0.815 RESID 544 (D): CA 55.500 55.500 55.394 0.106 RESID 544 (D): CB 40.941 40.941 39.979 0.962 RESID 545 (Q): N 117.251 117.251 116.931 0.320 RESID 545 (Q): CA 53.533 53.533 54.721 -1.188 RESID 545 (Q): H 7.868 7.868 7.458 0.410 RESID 546 (L): C 174.500 174.500 175.485 -0.985 RESID 547 (F): N 130.200 130.200 127.836 2.364 RESID 547 (F): HA 4.650 4.650 4.672 -0.022 RESID 547 (F): C 176.033 176.033 175.032 1.001 RESID 547 (F): CA 59.700 59.700 58.430 1.270 RESID 547 (F): CB 40.800 40.800 42.081 -1.281 RESID 547 (F): H 9.120 9.120 8.297 0.823 RESID 548 (G): N 102.705 102.705 104.956 -2.251 RESID 548 (G): C 169.494 169.494 171.468 -1.974 RESID 548 (G): CA 46.008 46.008 45.380 0.628 RESID 548 (G): H 7.939 7.939 7.437 0.502 RESID 549 (L): N 118.437 118.437 118.149 0.288 RESID 549 (L): HA 4.870 4.870 4.625 0.245 RESID 549 (L): C 173.746 173.746 175.078 -1.332 RESID 549 (L): CA 53.108 53.108 54.737 -1.629 RESID 549 (L): CB 44.752 44.752 46.227 -1.475 RESID 549 (L): H 9.279 9.279 7.728 1.551 RESID 550 (L): N 127.359 127.359 123.328 4.031 RESID 550 (L): HA 4.881 4.881 4.572 0.309 RESID 550 (L): C 174.669 174.669 175.751 -1.082 RESID 550 (L): CA 54.216 54.216 54.701 -0.485 RESID 550 (L): CB 42.954 42.954 42.240 0.714 RESID 550 (L): H 9.068 9.068 8.000 1.068 RESID 551 (I): N 126.177 126.177 123.485 2.692 RESID 551 (I): HA 5.234 5.234 5.054 0.180 RESID 551 (I): C 173.709 173.709 174.451 -0.742 RESID 551 (I): CA 59.720 59.720 57.947 1.774 RESID 551 (I): CB 42.210 42.210 39.788 2.422 RESID 551 (I): H 8.584 8.584 7.896 0.688 RESID 552 (A): N 129.345 129.345 128.613 0.732 RESID 552 (A): HA 5.194 5.194 4.589 0.605 RESID 552 (A): C 175.549 175.549 175.267 0.282 RESID 552 (A): CA 49.380 49.380 50.473 -1.093 RESID 552 (A): CB 23.712 23.712 20.933 2.779 RESID 552 (A): H 9.709 9.709 7.971 1.738 RESID 553 (H): N 115.303 115.303 122.025 -6.722 RESID 553 (H): HA 6.162 6.162 5.195 0.967 RESID 553 (H): C 177.121 177.121 174.801 2.320 RESID 553 (H): CA 51.965 51.965 54.554 -2.589 RESID 553 (H): CB 36.593 36.593 31.820 4.772 RESID 553 (H): H 9.151 9.151 7.997 1.154 RESID 554 (Q): N 124.107 124.107 124.265 -0.158 RESID 554 (Q): HA 4.540 4.540 4.359 0.181 RESID 554 (Q): C 174.320 174.320 175.166 -0.846 RESID 554 (Q): CA 55.976 55.976 55.334 0.642 RESID 554 (Q): CB 30.828 30.828 29.018 1.810 RESID 554 (Q): H 8.647 8.647 8.952 -0.305 RESID 555 (A): N 136.582 136.582 129.711 6.871 RESID 555 (A): HA 4.617 4.617 4.639 -0.022 RESID 555 (A): C 177.422 177.422 177.050 0.372 RESID 555 (A): CA 52.406 52.406 52.850 -0.444 RESID 555 (A): CB 19.553 19.553 18.202 1.351 RESID 555 (A): H 11.550 11.550 8.578 2.972 RESID 556 (S): N 111.945 111.945 112.278 -0.333 RESID 556 (S): HA 4.044 4.044 4.352 -0.308 RESID 556 (S): C 174.912 174.912 173.235 1.677 RESID 556 (S): CA 61.145 61.145 59.500 1.645 RESID 556 (S): CB 62.905 62.905 63.974 -1.069 RESID 556 (S): H 8.083 8.083 8.229 -0.146 RESID 557 (E): N 117.238 117.238 115.399 1.839 RESID 557 (E): CA 53.900 53.900 54.662 -0.762 RESID 557 (E): CB 30.171 30.171 30.178 -0.007 RESID 557 (E): H 7.318 7.318 7.457 -0.139 RESID 558 (P): HA 4.194 4.194 4.416 -0.222 RESID 558 (P): C 174.855 174.855 175.757 -0.902 RESID 558 (P): CA 62.915 62.915 63.066 -0.151 RESID 558 (P): CB 32.862 32.862 32.291 0.571 RESID 559 (R): N 121.957 121.957 121.667 0.290 RESID 559 (R): HA 3.945 3.945 4.352 -0.407 RESID 559 (R): C 171.134 171.134 174.581 -3.447 RESID 559 (R): CA 55.538 55.538 53.960 1.578 RESID 559 (R): CB 33.169 33.169 31.627 1.542 RESID 559 (R): H 7.836 7.836 7.950 -0.114 RESID 560 (Q): N 126.067 126.067 122.355 3.712 RESID 560 (Q): HA 4.372 4.372 3.684 0.688 RESID 560 (Q): C 175.848 175.848 175.366 0.482 RESID 560 (Q): CA 53.622 53.622 54.881 -1.259 RESID 560 (Q): CB 27.811 27.811 28.729 -0.918 RESID 560 (Q): H 8.332 8.332 8.156 0.176 RESID 561 (W): N 133.373 133.373 127.213 6.160 RESID 561 (W): HA 4.522 4.522 4.445 0.077 RESID 561 (W): C 176.141 176.141 175.589 0.552 RESID 561 (W): CA 56.337 56.337 56.831 -0.494 RESID 561 (W): CB 28.840 28.840 29.634 -0.794 RESID 561 (W): H 7.982 7.982 7.132 0.850 RESID 562 (Q): N 124.678 124.678 120.968 3.710 RESID 562 (Q): HA 4.454 4.454 4.476 -0.022 RESID 562 (Q): C 177.088 177.088 177.206 -0.118 RESID 562 (Q): CA 54.676 54.676 54.652 0.024 RESID 562 (Q): CB 30.526 30.526 29.766 0.760 RESID 562 (Q): H 9.763 9.763 8.445 1.318 RESID 563 (E): N 124.545 124.545 126.347 -1.802 RESID 563 (E): HA 3.907 3.907 4.021 -0.114 RESID 563 (E): C 178.742 178.742 178.044 0.698 RESID 563 (E): CA 61.275 61.275 60.440 0.835 RESID 563 (E): CB 29.149 29.149 29.656 -0.507 RESID 563 (E): H 9.210 9.210 9.083 0.127 RESID 564 (I): N 115.275 115.275 114.954 0.321 RESID 564 (I): HA 4.208 4.208 3.896 0.312 RESID 564 (I): C 177.462 177.462 178.065 -0.603 RESID 564 (I): CA 63.380 63.380 64.183 -0.803 RESID 564 (I): CB 37.828 37.828 37.238 0.590 RESID 564 (I): H 8.496 8.496 8.071 0.425 RESID 565 (E): N 121.174 121.174 120.932 0.242 RESID 565 (E): HA 4.009 4.009 4.193 -0.184 RESID 565 (E): C 178.217 178.217 179.366 -1.149 RESID 565 (E): CA 58.713 58.713 59.492 -0.779 RESID 565 (E): CB 29.685 29.685 29.019 0.666 RESID 565 (E): H 6.668 6.668 7.693 -1.025 RESID 566 (I): N 119.747 119.747 120.972 -1.225 RESID 566 (I): HA 3.387 3.387 3.695 -0.308 RESID 566 (I): C 178.911 178.911 178.039 0.872 RESID 566 (I): CA 66.484 66.484 65.686 0.798 RESID 566 (I): CB 38.410 38.410 37.726 0.684 RESID 566 (I): H 8.165 8.165 8.630 -0.465 RESID 567 (D): N 120.827 120.827 120.275 0.552 RESID 567 (D): HA 4.373 4.373 4.407 -0.034 RESID 567 (D): C 179.462 179.462 179.149 0.313 RESID 567 (D): CA 57.949 57.949 57.598 0.351 RESID 567 (D): CB 40.516 40.516 40.134 0.382 RESID 567 (D): H 8.574 8.574 7.847 0.727 RESID 568 (Q): N 118.625 118.625 119.651 -1.026 RESID 568 (Q): HA 4.140 4.140 4.070 0.070 RESID 568 (Q): C 179.204 179.204 178.655 0.549 RESID 568 (Q): CA 59.294 59.294 58.765 0.529 RESID 568 (Q): CB 29.558 29.558 28.934 0.624 RESID 568 (Q): H 8.321 8.321 8.367 -0.046 RESID 569 (F): N 124.764 124.764 120.521 4.243 RESID 569 (F): HA 4.310 4.310 4.193 0.117 RESID 569 (F): C 177.387 177.387 177.479 -0.092 RESID 569 (F): CA 61.106 61.106 60.490 0.616 RESID 569 (F): CB 40.452 40.452 39.097 1.355 RESID 569 (F): H 8.999 8.999 8.629 0.370 RESID 570 (S): N 113.882 113.882 115.129 -1.247 RESID 570 (S): HA 4.145 4.145 3.889 0.256 RESID 570 (S): C 177.181 177.181 176.471 0.710 RESID 570 (S): CA 61.933 61.933 61.971 -0.038 RESID 570 (S): CB 63.049 63.049 63.019 0.030 RESID 570 (S): H 8.979 8.979 8.409 0.570 RESID 571 (E): N 123.710 123.710 121.374 2.336 RESID 571 (E): HA 4.146 4.146 3.982 0.164 RESID 571 (E): C 179.006 179.006 179.205 -0.199 RESID 571 (E): CA 59.437 59.437 59.261 0.175 RESID 571 (E): CB 29.269 29.269 29.339 -0.070 RESID 571 (E): H 8.282 8.282 8.006 0.276 RESID 572 (L): N 123.115 123.115 121.013 2.102 RESID 572 (L): HA 4.030 4.030 3.960 0.070 RESID 572 (L): C 178.204 178.204 178.222 -0.018 RESID 572 (L): CA 58.186 58.186 57.897 0.289 RESID 572 (L): CB 41.303 41.303 41.567 -0.264 RESID 572 (L): H 7.722 7.722 7.609 0.113 RESID 573 (A): N 120.384 120.384 120.486 -0.102 RESID 573 (A): HA 3.703 3.703 3.885 -0.182 RESID 573 (A): C 180.276 180.276 179.543 0.733 RESID 573 (A): CA 55.577 55.577 54.707 0.870 RESID 573 (A): CB 19.090 19.090 18.036 1.054 RESID 573 (A): H 7.701 7.701 7.314 0.387 RESID 574 (S): N 116.150 116.150 113.784 2.366 RESID 574 (S): HA 4.373 4.373 4.143 0.230 RESID 574 (S): C 177.259 177.259 176.387 0.872 RESID 574 (S): CA 61.851 61.851 61.565 0.286 RESID 574 (S): CB 62.460 62.460 62.825 -0.365 RESID 574 (S): H 8.679 8.679 8.211 0.468 RESID 575 (T): N 120.316 120.316 117.818 2.498 RESID 575 (T): HA 3.985 3.985 4.042 -0.057 RESID 575 (T): C 177.023 177.023 176.601 0.422 RESID 575 (T): CA 66.859 66.859 67.185 -0.326 RESID 575 (T): CB 68.370 68.370 68.490 -0.120 RESID 575 (T): H 8.685 8.685 7.805 0.880 RESID 576 (G): N 107.996 107.996 108.799 -0.803 RESID 576 (G): C 174.096 174.096 175.843 -1.747 RESID 576 (G): CA 47.730 47.730 47.324 0.406 RESID 576 (G): H 8.565 8.565 7.689 0.876 RESID 577 (S): N 118.026 118.026 118.068 -0.042 RESID 577 (S): HA 3.840 3.840 4.016 -0.176 RESID 577 (S): CA 63.146 63.146 62.387 0.759 RESID 577 (S): H 8.425 8.425 7.423 1.002 RESID 578 (L): HA 3.700 3.700 3.981 -0.281 RESID 578 (L): C 179.316 179.316 179.043 0.273 RESID 578 (L): CA 57.995 57.995 57.604 0.391 RESID 578 (L): CB 41.739 41.739 41.428 0.311 RESID 579 (V): N 122.330 122.330 118.368 3.962 RESID 579 (V): CB 31.123 31.123 31.501 -0.378 RESID 579 (V): H 8.773 8.773 7.059 1.714 RESID 584 (H): HA 4.332 4.332 4.221 0.111 RESID 584 (H): C 177.320 177.320 177.526 -0.206 RESID 584 (H): CA 59.034 59.034 59.890 -0.856 RESID 584 (H): CB 29.981 29.981 29.455 0.526 RESID 585 (F): N 118.557 118.557 118.829 -0.272 RESID 585 (F): HA 4.316 4.316 4.232 0.084 RESID 585 (F): C 178.195 178.195 176.970 1.225 RESID 585 (F): CA 60.326 60.326 60.953 -0.627 RESID 585 (F): CB 38.773 38.773 39.294 -0.521 RESID 585 (F): H 8.065 8.065 7.659 0.406 RESID 586 (L): N 121.964 121.964 122.661 -0.697 RESID 586 (L): HA 4.060 4.060 3.919 0.141 RESID 586 (L): C 178.863 178.863 178.496 0.367 RESID 586 (L): CA 57.423 57.423 57.808 -0.385 RESID 586 (L): CB 42.042 42.042 41.699 0.343 RESID 586 (L): H 8.153 8.153 8.605 -0.452 RESID 587 (E): N 119.163 119.163 117.267 1.896 RESID 587 (E): HA 4.016 4.016 3.757 0.259 RESID 587 (E): C 178.330 178.330 179.041 -0.711 RESID 587 (E): CA 58.475 58.475 59.539 -1.064 RESID 587 (E): CB 29.825 29.825 29.068 0.757 RESID 587 (E): H 8.234 8.234 8.471 -0.237 RESID 588 (Q): N 118.390 118.390 117.543 0.847 RESID 588 (Q): HA 4.136 4.136 3.979 0.157 RESID 588 (Q): C 177.452 177.452 178.296 -0.844 RESID 588 (Q): CA 57.188 57.188 58.616 -1.428 RESID 588 (Q): CB 28.932 28.932 27.853 1.079 RESID 588 (Q): H 8.003 8.003 7.305 0.698 RESID 589 (T): N 115.070 115.070 114.212 0.858 RESID 589 (T): HA 4.136 4.136 3.881 0.255 RESID 589 (T): C 175.620 175.620 177.060 -1.440 RESID 589 (T): CA 63.840 63.840 65.584 -1.744 RESID 589 (T): CB 69.380 69.380 68.188 1.192 RESID 589 (T): H 7.957 7.957 7.854 0.103 RESID 590 (I): N 122.655 122.655 123.365 -0.710 RESID 590 (I): HA 3.926 3.926 3.646 0.280 RESID 590 (I): C 176.914 176.914 178.091 -1.177 RESID 590 (I): CA 62.663 62.663 64.728 -2.065 RESID 590 (I): CB 38.222 38.222 37.212 1.010 RESID 590 (I): H 7.985 7.985 7.786 0.199 RESID 591 (A): N 125.105 125.105 121.668 3.437 RESID 591 (A): HA 4.181 4.181 4.053 0.128 RESID 591 (A): C 178.466 178.466 178.861 -0.395 RESID 591 (A): CA 53.502 53.502 54.577 -1.075 RESID 591 (A): CB 18.788 18.788 18.579 0.209 RESID 591 (A): H 8.086 8.086 7.735 0.351 RESID 592 (S): N 113.591 113.591 112.936 0.655 RESID 592 (S): HA 4.298 4.298 4.291 0.007 RESID 592 (S): C 174.886 174.886 174.848 0.038 RESID 592 (S): CA 58.939 58.939 60.187 -1.248 RESID 592 (S): CB 63.738 63.738 63.801 -0.063 RESID 592 (S): H 7.957 7.957 7.686 0.271 N HA C CA CB H RESID 432 (V): -0.813 -0.262 -1.357 1.072 -0.261 -0.004 RESID 433 (Q): 2.640 ----- ----- ----- 1.418 -0.278 RESID 435 (S): ----- -0.228 3.454 -0.152 -0.011 ----- RESID 436 (E): 0.261 -0.096 1.500 0.543 1.535 -0.424 RESID 437 (L): -0.272 0.009 ----- -0.337 1.607 0.238 RESID 440 (R): ----- -0.721 -2.113 1.079 -0.293 ----- RESID 441 (Q): -0.101 -0.431 0.059 0.391 -1.046 -0.117 RESID 442 (A): -3.449 0.032 1.743 -0.345 0.505 0.078 RESID 443 (I): 6.123 -0.233 0.102 1.422 0.057 0.305 RESID 444 (F): -1.636 0.134 0.202 -2.723 -0.986 0.814 RESID 445 (E): -2.790 -0.068 0.021 -0.468 -0.365 -0.367 RESID 446 (T): 1.661 -0.050 -0.582 0.361 -0.509 0.219 RESID 447 (L): 0.093 -0.046 0.465 0.886 1.234 1.073 RESID 448 (V): -10.054 0.296 0.361 -1.082 -1.193 0.134 RESID 449 (A): 2.090 0.234 1.356 -0.225 0.284 -0.081 RESID 450 (K): -0.392 0.056 0.694 -0.909 -0.796 0.669 RESID 451 (G): -0.123 ----- -2.196 0.503 ----- 0.155 RESID 452 (R): 0.090 0.028 0.607 1.137 -0.157 -0.014 RESID 453 (E): 1.745 -0.074 -0.198 0.249 0.382 0.361 RESID 454 (L): -0.296 0.062 -0.169 0.151 0.587 -0.093 RESID 455 (L): -2.599 0.271 -0.079 -0.927 1.525 -0.784 RESID 456 (A): 5.681 0.115 0.081 0.353 0.254 0.951 RESID 457 (C): -4.139 1.135 -1.086 -2.265 0.203 -0.662 RESID 458 (D): -2.404 0.022 -0.250 3.127 -0.590 -1.233 RESID 459 (R): -0.371 0.783 0.828 0.103 1.357 0.419 RESID 460 (V): 4.413 0.930 0.762 0.113 -0.703 0.422 RESID 461 (I): 0.303 0.421 1.154 -0.513 0.938 0.661 RESID 462 (V): -3.174 0.121 -0.904 0.120 0.437 -1.438 RESID 463 (Y): 5.355 -0.478 0.511 -0.253 -0.408 0.785 RESID 464 (A): 3.832 0.612 0.749 0.880 0.312 0.592 RESID 465 (F): -2.329 -0.233 0.279 -0.912 3.231 -0.996 RESID 466 (D): -2.553 0.341 0.958 -1.459 -0.945 0.057 RESID 467 (D): -2.047 -0.309 0.944 1.105 -0.162 -0.294 RESID 468 (N): 0.506 -0.078 -0.856 0.255 0.639 0.299 RESID 469 (Y): -2.471 -0.556 -0.604 1.583 -1.564 0.868 RESID 470 (V): 2.039 -0.236 ----- 1.813 -2.105 0.661 RESID 474 (V): ----- 0.734 -0.528 -3.676 0.837 ----- RESID 475 (A): 0.414 -0.058 -0.309 0.301 1.781 0.055 RESID 476 (E): 0.151 0.540 -1.189 -0.321 2.446 0.422 RESID 477 (S): -1.485 -0.114 0.681 -0.614 -0.368 0.349 RESID 478 (V): 5.685 0.771 -1.640 -0.965 0.878 0.754 RESID 479 (A): -0.600 0.000 -0.885 -0.149 0.419 0.309 RESID 480 (E): -0.014 -0.067 -0.283 -0.186 0.062 -0.055 RESID 481 (G): 0.477 ----- -0.092 0.319 ----- -0.147 RESID 482 (W): -2.896 0.194 ----- -0.521 0.029 -0.138 RESID 484 (Q): ----- ----- ----- ----- -0.028 ----- RESID 485 (A): ----- -0.172 1.069 0.981 -0.240 ----- RESID 486 (R): -3.033 0.045 -0.516 -0.619 -0.235 0.785 RESID 487 (D): 0.535 0.116 -0.376 -0.579 0.410 -0.418 RESID 488 (Q): -1.340 -0.031 0.085 -0.942 -0.080 -0.453 RESID 489 (V): -0.934 -0.066 -0.093 2.283 -1.167 -0.070 RESID 490 (I): 0.447 0.393 ----- ----- ----- -0.033 RESID 491 (E): ----- 0.240 -1.891 -2.602 1.024 ----- RESID 492 (D): -4.006 0.050 ----- 1.031 3.062 -1.381 RESID 493 (P): ----- ----- 2.594 1.515 -0.431 ----- RESID 494 (C): -0.256 ----- ----- ----- ----- -0.212 RESID 495 (F): ----- ----- ----- ----- -1.906 ----- RESID 500 (V): ----- ----- -0.774 ----- ----- ----- RESID 501 (E): -1.266 ----- 0.217 ----- ----- -0.115 RESID 502 (A): -1.770 0.127 1.697 0.189 -0.112 0.130 RESID 503 (Y): -0.910 0.205 -0.266 2.030 0.900 0.090 RESID 504 (R): 4.377 -0.251 0.795 1.020 0.316 0.895 RESID 505 (Q): -4.088 -0.136 0.000 0.042 -1.094 0.093 RESID 506 (G): -1.719 ----- 0.711 0.489 ----- -0.198 RESID 507 (R): 2.403 -0.453 -3.264 2.116 -0.930 0.414 RESID 508 (I): -1.005 0.416 2.543 -0.243 3.001 -0.725 RESID 509 (Q): -0.553 0.040 -0.948 -0.662 -0.355 0.548 RESID 510 (A): 2.310 0.148 -1.062 -0.188 -0.653 0.319 RESID 511 (T): 0.140 -0.200 -0.326 0.109 -0.214 1.200 RESID 512 (T): 9.965 0.587 -0.768 -1.482 0.050 0.141 RESID 513 (D): -1.656 -0.025 3.590 -1.314 0.508 -0.471 RESID 514 (I): 1.240 -0.323 -0.940 1.406 0.110 0.753 RESID 515 (F): -0.209 0.146 0.104 -0.735 -1.053 -0.602 RESID 516 (K): 1.446 0.251 0.207 -0.608 2.052 -0.109 RESID 517 (A): 0.135 -0.008 ----- 0.514 0.121 -0.025 RESID 518 (G): ----- ----- 0.644 1.385 ----- ----- RESID 519 (L): 1.822 0.200 0.041 -1.042 -0.961 0.793 RESID 520 (T): 6.306 0.328 ----- -1.286 3.424 0.989 RESID 522 (C): ----- -0.133 1.393 0.716 5.538 ----- RESID 523 (H): 5.094 0.025 2.150 -0.496 3.106 -0.598 RESID 524 (L): -0.010 -0.189 1.663 0.199 0.328 -0.123 RESID 525 (N): -1.397 0.061 -0.209 -0.686 -0.002 0.231 RESID 526 (Q): 1.374 -0.342 -1.325 0.414 -0.415 -0.220 RESID 527 (L): -3.620 -0.483 1.244 -0.616 1.126 -1.474 RESID 528 (R): 0.066 -0.217 ----- 1.712 0.994 -0.028 RESID 529 (P): ----- 0.128 -1.106 -0.033 -0.148 ----- RESID 530 (L): -1.048 -0.037 0.567 -1.199 0.803 -1.168 RESID 531 (K): 0.532 -0.023 -2.200 -0.361 -1.378 0.543 RESID 532 (V): -3.911 -1.209 -1.242 1.815 1.263 -1.288 RESID 533 (R): -5.435 -0.003 -1.625 -1.150 -1.409 0.589 RESID 534 (A): 3.086 -0.015 1.324 0.507 2.490 1.005 RESID 535 (N): 0.510 0.567 -1.862 -0.780 1.932 0.273 RESID 536 (L): 5.351 0.848 -0.776 0.262 -2.766 1.784 RESID 537 (V): 0.596 -0.192 0.507 0.829 -0.596 1.009 RESID 538 (V): 1.734 0.480 ----- -1.084 -0.330 0.838 RESID 539 (P): ----- 0.218 0.234 0.007 1.935 ----- RESID 540 (M): -5.558 -0.427 0.040 0.812 -0.586 0.486 RESID 541 (V): 4.367 -0.116 0.607 1.106 -0.834 0.216 RESID 542 (I): 2.527 0.026 0.663 0.259 0.499 -0.578 RESID 543 (D): 3.990 -0.221 ----- 0.585 -0.532 0.962 RESID 544 (D): ----- -0.059 -0.815 0.106 0.962 ----- RESID 545 (Q): 0.320 ----- ----- -1.188 ----- 0.410 RESID 546 (L): ----- ----- -0.985 ----- ----- ----- RESID 547 (F): 2.364 -0.022 1.001 1.270 -1.281 0.823 RESID 548 (G): -2.251 ----- -1.974 0.628 ----- 0.502 RESID 549 (L): 0.288 0.245 -1.332 -1.629 -1.475 1.551 RESID 550 (L): 4.031 0.309 -1.082 -0.485 0.714 1.068 RESID 551 (I): 2.692 0.180 -0.742 1.774 2.422 0.688 RESID 552 (A): 0.732 0.605 0.282 -1.093 2.779 1.738 RESID 553 (H): -6.722 0.967 2.320 -2.589 4.772 1.154 RESID 554 (Q): -0.158 0.181 -0.846 0.642 1.810 -0.305 RESID 555 (A): 6.871 -0.022 0.372 -0.444 1.351 2.972 RESID 556 (S): -0.333 -0.308 1.677 1.645 -1.069 -0.146 RESID 557 (E): 1.839 ----- ----- -0.762 -0.007 -0.139 RESID 558 (P): ----- -0.222 -0.902 -0.151 0.571 ----- RESID 559 (R): 0.290 -0.407 -3.447 1.578 1.542 -0.114 RESID 560 (Q): 3.712 0.688 0.482 -1.259 -0.918 0.176 RESID 561 (W): 6.160 0.077 0.552 -0.494 -0.794 0.850 RESID 562 (Q): 3.710 -0.022 -0.118 0.024 0.760 1.318 RESID 563 (E): -1.802 -0.114 0.698 0.835 -0.507 0.127 RESID 564 (I): 0.321 0.312 -0.603 -0.803 0.590 0.425 RESID 565 (E): 0.242 -0.184 -1.149 -0.779 0.666 -1.025 RESID 566 (I): -1.225 -0.308 0.872 0.798 0.684 -0.465 RESID 567 (D): 0.552 -0.034 0.313 0.351 0.382 0.727 RESID 568 (Q): -1.026 0.070 0.549 0.529 0.624 -0.046 RESID 569 (F): 4.243 0.117 -0.092 0.616 1.355 0.370 RESID 570 (S): -1.247 0.256 0.710 -0.038 0.030 0.570 RESID 571 (E): 2.336 0.164 -0.199 0.175 -0.070 0.276 RESID 572 (L): 2.102 0.070 -0.018 0.289 -0.264 0.113 RESID 573 (A): -0.102 -0.182 0.733 0.870 1.054 0.387 RESID 574 (S): 2.366 0.230 0.872 0.286 -0.365 0.468 RESID 575 (T): 2.498 -0.057 0.422 -0.326 -0.120 0.880 RESID 576 (G): -0.803 ----- -1.747 0.406 ----- 0.876 RESID 577 (S): -0.042 -0.176 ----- 0.759 ----- 1.002 RESID 578 (L): ----- -0.281 0.273 0.391 0.311 ----- RESID 579 (V): 3.962 ----- ----- ----- -0.378 1.714 RESID 584 (H): ----- 0.111 -0.206 -0.856 0.526 ----- RESID 585 (F): -0.272 0.084 1.225 -0.627 -0.521 0.406 RESID 586 (L): -0.697 0.141 0.367 -0.385 0.343 -0.452 RESID 587 (E): 1.896 0.259 -0.711 -1.064 0.757 -0.237 RESID 588 (Q): 0.847 0.157 -0.844 -1.428 1.079 0.698 RESID 589 (T): 0.858 0.255 -1.440 -1.744 1.192 0.103 RESID 590 (I): -0.710 0.280 -1.177 -2.065 1.010 0.199 RESID 591 (A): 3.437 0.128 -0.395 -1.075 0.209 0.351 RESID 592 (S): 0.655 0.007 0.038 -1.248 -0.063 0.271 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 127 Average Difference: -0.434 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 139 Average Difference: -0.060 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 128 Average Difference: 0.002 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 137 Average Difference: 0.029 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.321 ppm Count: 133 Average Difference: -0.360 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 127 Average Difference: -0.233 +/- 0.692 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 431 (A): HA 4.315 4.315 4.120 0.195 RESID 431 (A): C 177.643 177.643 178.496 -0.853 RESID 431 (A): CA 52.380 52.380 51.924 0.456 RESID 431 (A): CB 19.190 19.190 18.817 0.374 RESID 432 (V): N 120.312 120.312 120.535 -0.223 RESID 432 (V): HA 4.019 4.019 3.576 0.443 RESID 432 (V): C 175.763 175.763 177.231 -1.468 RESID 432 (V): CA 62.234 62.234 64.317 -2.083 RESID 432 (V): CB 33.009 33.009 31.793 1.216 RESID 432 (V): H 8.178 8.178 8.591 -0.413 RESID 433 (Q): N 124.379 124.379 119.850 4.529 RESID 433 (Q): CB 29.519 29.519 28.579 0.940 RESID 433 (Q): H 8.502 8.502 8.471 0.031 RESID 435 (S): HA 4.069 4.069 4.130 -0.061 RESID 435 (S): C 178.994 178.994 175.266 3.728 RESID 435 (S): CA 60.511 60.511 61.673 -1.162 RESID 435 (S): CB 62.860 62.860 63.102 -0.242 RESID 436 (E): N 119.753 119.753 119.923 -0.170 RESID 436 (E): HA 4.293 4.293 4.154 0.139 RESID 436 (E): C 176.644 176.644 176.773 -0.129 RESID 436 (E): CA 56.016 56.016 57.244 -1.228 RESID 436 (E): CB 30.335 30.335 30.029 0.306 RESID 436 (E): H 7.805 7.805 7.646 0.159 RESID 437 (L): N 120.618 120.618 120.368 0.250 RESID 437 (L): HA 4.150 4.150 4.437 -0.287 RESID 437 (L): CA 55.497 55.497 54.863 0.634 RESID 437 (L): CB 43.460 43.460 40.547 2.913 RESID 437 (L): H 7.352 7.352 7.558 -0.206 RESID 440 (R): HA 3.240 3.240 3.974 -0.734 RESID 440 (R): C 175.895 175.895 178.008 -2.113 RESID 440 (R): CA 60.040 60.040 59.379 0.661 RESID 440 (R): CB 30.218 30.218 29.876 0.342 RESID 441 (Q): N 117.761 117.761 118.654 -0.893 RESID 441 (Q): HA 3.894 3.894 4.314 -0.420 RESID 441 (Q): C 177.959 177.959 178.559 -0.600 RESID 441 (Q): CA 58.904 58.904 58.776 0.128 RESID 441 (Q): CB 27.387 27.387 28.113 -0.726 RESID 441 (Q): H 8.075 8.075 8.546 -0.471 RESID 442 (A): N 120.325 120.325 123.870 -3.545 RESID 442 (A): HA 4.142 4.142 4.025 0.117 RESID 442 (A): C 181.535 181.535 179.446 2.089 RESID 442 (A): CA 54.843 54.843 55.658 -0.815 RESID 442 (A): CB 18.746 18.746 18.360 0.386 RESID 442 (A): H 7.859 7.859 8.669 -0.810 RESID 443 (I): N 120.878 120.878 114.566 6.312 RESID 443 (I): HA 3.412 3.412 3.614 -0.202 RESID 443 (I): C 177.554 177.554 177.735 -0.181 RESID 443 (I): CA 65.839 65.839 64.478 1.361 RESID 443 (I): CB 37.236 37.236 37.226 0.010 RESID 443 (I): H 7.668 7.668 7.339 0.329 RESID 444 (F): N 119.157 119.157 120.547 -1.390 RESID 444 (F): HA 4.364 4.364 4.309 0.055 RESID 444 (F): C 178.054 178.054 177.786 0.268 RESID 444 (F): CA 58.952 58.952 61.417 -2.465 RESID 444 (F): CB 37.948 37.948 38.871 -0.923 RESID 444 (F): H 8.128 8.128 7.553 0.575 RESID 445 (E): N 116.382 116.382 118.179 -1.797 RESID 445 (E): HA 3.985 3.985 4.115 -0.130 RESID 445 (E): C 179.563 179.563 179.640 -0.077 RESID 445 (E): CA 59.156 59.156 59.607 -0.451 RESID 445 (E): CB 29.177 29.177 29.117 0.060 RESID 445 (E): H 8.711 8.711 9.098 -0.387 RESID 446 (T): N 118.118 118.118 116.686 1.432 RESID 446 (T): HA 4.066 4.066 4.124 -0.058 RESID 446 (T): C 175.861 175.861 176.494 -0.633 RESID 446 (T): CA 67.041 67.041 66.439 0.602 RESID 446 (T): CB 68.218 68.218 68.680 -0.462 RESID 446 (T): H 8.105 8.105 7.714 0.391 RESID 447 (L): N 121.874 121.874 121.735 0.139 RESID 447 (L): HA 3.852 3.852 3.876 -0.024 RESID 447 (L): C 179.512 179.512 178.997 0.515 RESID 447 (L): CA 58.956 58.956 58.020 0.936 RESID 447 (L): CB 42.493 42.493 41.303 1.190 RESID 447 (L): H 8.552 8.552 7.430 1.122 RESID 448 (V): N 108.313 108.313 118.272 -9.959 RESID 448 (V): HA 4.039 4.039 3.727 0.312 RESID 448 (V): C 177.323 177.323 176.624 0.699 RESID 448 (V): CA 64.562 64.562 65.911 -1.349 RESID 448 (V): CB 30.055 30.055 31.716 -1.661 RESID 448 (V): H 7.695 7.695 7.549 0.146 RESID 449 (A): N 124.683 124.683 121.985 2.698 RESID 449 (A): HA 4.246 4.246 4.017 0.229 RESID 449 (A): C 181.275 181.275 179.786 1.489 RESID 449 (A): CA 55.054 55.054 55.325 -0.271 RESID 449 (A): CB 18.528 18.528 18.086 0.442 RESID 449 (A): H 7.421 7.421 7.470 -0.049 RESID 450 (K): N 118.092 118.092 118.750 -0.658 RESID 450 (K): HA 4.170 4.170 4.187 -0.017 RESID 450 (K): C 180.083 180.083 179.510 0.573 RESID 450 (K): CA 58.219 58.219 59.076 -0.857 RESID 450 (K): CB 31.697 31.697 32.618 -0.921 RESID 450 (K): H 8.806 8.806 8.072 0.734 RESID 451 (G): N 108.217 108.217 108.413 -0.196 RESID 451 (G): C 173.724 173.724 175.885 -2.161 RESID 451 (G): CA 47.965 47.965 47.478 0.487 RESID 451 (G): H 8.816 8.816 8.731 0.085 RESID 452 (R): N 122.310 122.310 122.537 -0.227 RESID 452 (R): HA 4.100 4.100 4.066 0.034 RESID 452 (R): C 178.908 178.908 177.995 0.913 RESID 452 (R): CA 60.504 60.504 59.325 1.179 RESID 452 (R): CB 30.208 30.208 30.323 -0.115 RESID 452 (R): H 8.190 8.190 8.242 -0.052 RESID 453 (E): N 119.749 119.749 118.259 1.490 RESID 453 (E): HA 4.076 4.076 4.150 -0.074 RESID 453 (E): C 178.638 178.638 178.840 -0.202 RESID 453 (E): CA 58.999 58.999 58.902 0.097 RESID 453 (E): CB 30.188 30.188 29.721 0.466 RESID 453 (E): H 7.872 7.872 7.499 0.373 RESID 454 (L): N 119.235 119.235 119.198 0.037 RESID 454 (L): HA 4.157 4.157 4.131 0.026 RESID 454 (L): C 178.446 178.446 179.125 -0.679 RESID 454 (L): CA 57.868 57.868 57.684 0.184 RESID 454 (L): CB 43.001 43.001 42.574 0.427 RESID 454 (L): H 8.275 8.275 8.397 -0.122 RESID 455 (L): N 112.983 112.983 115.920 -2.937 RESID 455 (L): HA 4.406 4.406 4.181 0.225 RESID 455 (L): C 177.047 177.047 177.034 0.013 RESID 455 (L): CA 54.730 54.730 55.720 -0.990 RESID 455 (L): CB 43.848 43.848 42.337 1.511 RESID 455 (L): H 7.393 7.393 8.488 -1.095 RESID 456 (A): N 124.090 124.090 117.816 6.274 RESID 456 (A): HA 4.239 4.239 4.086 0.153 RESID 456 (A): C 177.010 177.010 177.283 -0.273 RESID 456 (A): CA 52.955 52.955 52.645 0.310 RESID 456 (A): CB 16.479 16.479 16.308 0.171 RESID 456 (A): H 8.567 8.567 7.889 0.678 RESID 457 (C): N 111.388 111.388 114.883 -3.495 RESID 457 (C): HA 5.658 5.658 4.714 0.944 RESID 457 (C): C 173.094 173.094 174.647 -1.553 RESID 457 (C): CA 54.770 54.770 56.676 -1.906 RESID 457 (C): CB 29.803 29.803 29.716 0.087 RESID 457 (C): H 6.942 6.942 7.595 -0.653 RESID 458 (D): N 117.058 117.058 120.144 -3.086 RESID 458 (D): HA 4.808 4.808 4.751 0.057 RESID 458 (D): C 175.313 175.313 175.406 -0.093 RESID 458 (D): CA 57.780 57.780 54.449 3.331 RESID 458 (D): CB 42.699 42.699 43.262 -0.563 RESID 458 (D): H 7.157 7.157 8.337 -1.180 RESID 459 (R): N 117.570 117.570 117.596 -0.026 RESID 459 (R): HA 5.396 5.396 4.619 0.777 RESID 459 (R): C 174.465 174.465 173.881 0.584 RESID 459 (R): CA 55.628 55.628 55.522 0.106 RESID 459 (R): CB 35.127 35.127 33.847 1.280 RESID 459 (R): H 7.946 7.946 7.513 0.433 RESID 460 (V): N 126.878 126.878 122.842 4.036 RESID 460 (V): HA 5.410 5.410 4.566 0.844 RESID 460 (V): C 174.698 174.698 173.839 0.859 RESID 460 (V): CA 61.229 61.229 61.333 -0.104 RESID 460 (V): CB 35.335 35.335 36.172 -0.837 RESID 460 (V): H 9.200 9.200 8.751 0.449 RESID 461 (I): N 120.070 120.070 119.719 0.351 RESID 461 (I): HA 5.198 5.198 4.811 0.387 RESID 461 (I): C 174.647 174.647 173.609 1.038 RESID 461 (I): CA 59.112 59.112 59.768 -0.656 RESID 461 (I): CB 42.959 42.959 42.114 0.845 RESID 461 (I): H 9.247 9.247 8.554 0.693 RESID 462 (V): N 118.676 118.676 121.634 -2.958 RESID 462 (V): HA 4.668 4.668 4.552 0.116 RESID 462 (V): C 173.970 173.970 175.058 -1.088 RESID 462 (V): CA 61.528 61.528 61.166 0.362 RESID 462 (V): CB 33.865 33.865 33.630 0.235 RESID 462 (V): H 7.400 7.400 8.806 -1.406 RESID 463 (Y): N 131.551 131.551 124.801 6.750 RESID 463 (Y): HA 4.937 4.937 5.385 -0.448 RESID 463 (Y): C 173.196 173.196 172.548 0.648 RESID 463 (Y): CA 55.589 55.589 55.575 0.014 RESID 463 (Y): CB 41.849 41.849 41.677 0.172 RESID 463 (Y): H 8.782 8.782 8.138 0.644 RESID 464 (A): N 127.436 127.436 122.702 4.734 RESID 464 (A): HA 4.418 4.418 4.367 0.051 RESID 464 (A): C 175.095 175.095 174.581 0.514 RESID 464 (A): CA 50.422 50.422 49.647 0.775 RESID 464 (A): CB 22.676 22.676 22.355 0.321 RESID 464 (A): H 8.295 8.295 7.801 0.494 RESID 465 (F): N 116.385 116.385 119.738 -3.353 RESID 465 (F): HA 4.434 4.434 4.571 -0.137 RESID 465 (F): C 176.189 176.189 175.561 0.628 RESID 465 (F): CA 56.771 56.771 58.343 -1.572 RESID 465 (F): CB 42.082 42.082 38.735 3.347 RESID 465 (F): H 7.426 7.426 8.472 -1.046 RESID 466 (D): N 121.980 121.980 124.163 -2.183 RESID 466 (D): HA 4.765 4.765 4.376 0.389 RESID 466 (D): C 178.212 178.212 176.828 1.384 RESID 466 (D): CA 52.007 52.007 53.318 -1.311 RESID 466 (D): CB 41.201 41.201 42.246 -1.045 RESID 466 (D): H 8.012 8.012 7.733 0.279 RESID 467 (D): N 116.915 116.915 118.705 -1.790 RESID 467 (D): HA 4.146 4.146 4.359 -0.213 RESID 467 (D): C 176.189 176.189 175.035 1.154 RESID 467 (D): CA 56.172 56.172 54.607 1.565 RESID 467 (D): CB 40.189 40.189 40.336 -0.147 RESID 467 (D): H 8.335 8.335 8.491 -0.156 RESID 468 (N): N 116.918 116.918 117.050 -0.132 RESID 468 (N): HA 4.689 4.689 4.515 0.174 RESID 468 (N): C 174.068 174.068 174.630 -0.562 RESID 468 (N): CA 52.711 52.711 51.945 0.766 RESID 468 (N): CB 39.418 39.418 38.019 1.399 RESID 468 (N): H 8.237 8.237 7.692 0.545 RESID 469 (Y): N 113.180 113.180 115.463 -2.283 RESID 469 (Y): HA 3.614 3.614 3.983 -0.369 RESID 469 (Y): C 173.766 173.766 174.358 -0.592 RESID 469 (Y): CA 60.636 60.636 58.902 1.734 RESID 469 (Y): CB 34.697 34.697 35.549 -0.852 RESID 469 (Y): H 7.975 7.975 7.311 0.664 RESID 470 (V): N 120.871 120.871 117.524 3.347 RESID 470 (V): HA 4.100 4.100 4.346 -0.246 RESID 470 (V): CA 63.555 63.555 59.568 3.987 RESID 470 (V): CB 31.054 31.054 33.825 -2.771 RESID 470 (V): H 8.354 8.354 7.526 0.828 RESID 474 (V): HA 4.288 4.288 3.768 0.520 RESID 474 (V): C 175.489 175.489 175.731 -0.242 RESID 474 (V): CA 61.669 61.669 63.659 -1.990 RESID 474 (V): CB 32.382 32.382 31.959 0.423 RESID 475 (A): N 118.920 118.920 118.665 0.255 RESID 475 (A): HA 4.552 4.552 4.718 -0.166 RESID 475 (A): C 174.363 174.363 174.563 -0.200 RESID 475 (A): CA 52.023 52.023 51.199 0.824 RESID 475 (A): CB 23.339 23.339 21.895 1.444 RESID 475 (A): H 7.321 7.321 7.301 0.020 RESID 476 (E): N 121.933 121.933 123.539 -1.606 RESID 476 (E): HA 5.128 5.128 4.674 0.454 RESID 476 (E): C 173.921 173.921 175.035 -1.114 RESID 476 (E): CA 55.372 55.372 55.320 0.052 RESID 476 (E): CB 35.144 35.144 33.257 1.887 RESID 476 (E): H 8.969 8.969 8.651 0.318 RESID 477 (S): N 121.397 121.397 122.969 -1.572 RESID 477 (S): HA 4.855 4.855 4.948 -0.093 RESID 477 (S): C 173.315 173.315 172.531 0.784 RESID 477 (S): CA 56.600 56.600 56.995 -0.395 RESID 477 (S): CB 64.022 64.022 64.476 -0.454 RESID 477 (S): H 9.069 9.069 8.803 0.266 RESID 478 (V): N 128.194 128.194 122.028 6.166 RESID 478 (V): HA 5.287 5.287 4.522 0.765 RESID 478 (V): C 173.093 173.093 175.395 -2.302 RESID 478 (V): CA 58.849 58.849 59.869 -1.020 RESID 478 (V): CB 35.764 35.764 34.049 1.715 RESID 478 (V): H 9.081 9.081 8.439 0.642 RESID 479 (A): N 129.566 129.566 130.016 -0.450 RESID 479 (A): HA 4.358 4.358 4.332 0.026 RESID 479 (A): C 176.760 176.760 176.942 -0.182 RESID 479 (A): CA 52.215 52.215 52.273 -0.058 RESID 479 (A): CB 20.082 20.082 19.619 0.463 RESID 479 (A): H 8.688 8.688 8.561 0.127 RESID 480 (E): N 120.391 120.391 120.103 0.288 RESID 480 (E): HA 4.011 4.011 4.049 -0.038 RESID 480 (E): C 177.201 177.201 177.512 -0.311 RESID 480 (E): CA 58.178 58.178 58.210 -0.032 RESID 480 (E): CB 29.829 29.829 30.026 -0.197 RESID 480 (E): H 8.531 8.531 8.546 -0.015 RESID 481 (G): N 110.913 110.913 111.269 -0.356 RESID 481 (G): C 174.000 174.000 173.995 0.005 RESID 481 (G): CA 44.644 44.644 44.369 0.275 RESID 481 (G): H 8.557 8.557 8.556 0.001 RESID 482 (W): N 119.571 119.571 122.934 -3.363 RESID 482 (W): HA 5.200 5.200 5.031 0.169 RESID 482 (W): CA 53.641 53.641 54.163 -0.523 RESID 482 (W): CB 29.556 29.556 29.564 -0.007 RESID 482 (W): H 7.066 7.066 7.277 -0.211 RESID 484 (Q): CB 28.700 28.700 28.925 -0.225 RESID 485 (A): HA 4.021 4.021 4.198 -0.177 RESID 485 (A): C 180.181 180.181 178.896 1.285 RESID 485 (A): CA 55.328 55.328 54.074 1.254 RESID 485 (A): CB 18.537 18.537 18.751 -0.214 RESID 486 (R): N 114.901 114.901 119.954 -5.053 RESID 486 (R): HA 4.104 4.104 4.019 0.085 RESID 486 (R): C 176.165 176.165 176.895 -0.730 RESID 486 (R): CA 58.068 58.068 58.742 -0.674 RESID 486 (R): CB 29.624 29.624 29.792 -0.168 RESID 486 (R): H 8.998 8.998 7.910 1.088 RESID 487 (D): N 117.227 117.227 117.060 0.167 RESID 487 (D): HA 4.724 4.724 4.594 0.130 RESID 487 (D): C 175.859 175.859 175.849 0.010 RESID 487 (D): CA 54.873 54.873 55.819 -0.946 RESID 487 (D): CB 41.415 41.415 40.951 0.464 RESID 487 (D): H 7.424 7.424 7.952 -0.528 RESID 488 (Q): N 117.558 117.558 119.121 -1.563 RESID 488 (Q): HA 4.471 4.471 4.481 -0.010 RESID 488 (Q): C 175.010 175.010 174.985 0.025 RESID 488 (Q): CA 54.037 54.037 55.075 -1.038 RESID 488 (Q): CB 29.989 29.989 30.087 -0.098 RESID 488 (Q): H 7.548 7.548 8.169 -0.621 RESID 489 (V): N 122.991 122.991 123.369 -0.378 RESID 489 (V): HA 4.102 4.102 4.226 -0.124 RESID 489 (V): C 175.471 175.471 176.216 -0.745 RESID 489 (V): CA 62.947 62.947 60.836 2.111 RESID 489 (V): CB 31.473 31.473 32.528 -1.055 RESID 489 (V): H 8.426 8.426 8.452 -0.026 RESID 490 (I): N 128.401 128.401 126.793 1.608 RESID 490 (I): HA 4.310 4.310 4.001 0.309 RESID 490 (I): H 8.474 8.474 8.443 0.031 RESID 491 (E): HA 4.361 4.361 4.364 -0.003 RESID 491 (E): C 174.175 174.175 176.397 -2.222 RESID 491 (E): CA 54.874 54.874 56.746 -1.872 RESID 491 (E): CB 31.063 31.063 30.352 0.711 RESID 492 (D): N 117.270 117.270 122.188 -4.918 RESID 492 (D): HA 4.730 4.730 4.654 0.076 RESID 492 (D): CA 52.914 52.914 52.055 0.859 RESID 492 (D): CB 44.223 44.223 41.236 2.987 RESID 492 (D): H 6.870 6.870 8.180 -1.310 RESID 493 (P): C 178.700 178.700 177.524 1.176 RESID 493 (P): CA 63.429 63.429 63.443 -0.014 RESID 493 (P): CB 32.064 32.064 33.121 -1.057 RESID 494 (C): N 121.800 121.800 116.538 5.262 RESID 494 (C): H 8.010 8.010 8.452 -0.442 RESID 495 (F): CB 36.800 36.800 39.137 -2.337 RESID 500 (V): C 177.132 177.132 177.941 -0.809 RESID 501 (E): N 117.783 117.783 118.789 -1.006 RESID 501 (E): C 178.329 178.329 178.565 -0.236 RESID 501 (E): H 8.169 8.169 8.023 0.146 RESID 502 (A): N 120.877 120.877 121.610 -0.733 RESID 502 (A): HA 3.976 3.976 4.279 -0.303 RESID 502 (A): C 181.216 181.216 179.545 1.671 RESID 502 (A): CA 55.113 55.113 54.749 0.364 RESID 502 (A): CB 17.660 17.660 18.186 -0.526 RESID 502 (A): H 7.982 7.982 7.322 0.660 RESID 503 (Y): N 116.217 116.217 118.348 -2.131 RESID 503 (Y): HA 4.440 4.440 4.322 0.118 RESID 503 (Y): C 178.488 178.488 177.740 0.748 RESID 503 (Y): CA 62.517 62.517 61.051 1.466 RESID 503 (Y): CB 38.834 38.834 37.942 0.892 RESID 503 (Y): H 7.310 7.310 7.409 -0.099 RESID 504 (R): N 122.384 122.384 119.680 2.704 RESID 504 (R): HA 3.748 3.748 3.990 -0.242 RESID 504 (R): C 177.207 177.207 178.085 -0.878 RESID 504 (R): CA 59.734 59.734 58.784 0.950 RESID 504 (R): CB 30.200 30.200 30.321 -0.121 RESID 504 (R): H 8.424 8.424 7.487 0.937 RESID 505 (Q): N 112.682 112.682 114.612 -1.930 RESID 505 (Q): HA 4.220 4.220 4.192 0.028 RESID 505 (Q): C 176.342 176.342 176.729 -0.387 RESID 505 (Q): CA 55.587 55.587 56.140 -0.553 RESID 505 (Q): CB 28.591 28.591 28.471 0.120 RESID 505 (Q): H 7.436 7.436 7.662 -0.226 RESID 506 (G): N 107.068 107.068 108.662 -1.594 RESID 506 (G): C 174.202 174.202 174.202 0.000 RESID 506 (G): CA 45.499 45.499 45.152 0.347 RESID 506 (G): H 7.910 7.910 7.748 0.162 RESID 507 (R): N 123.044 123.044 119.860 3.184 RESID 507 (R): HA 3.857 3.857 4.221 -0.364 RESID 507 (R): C 172.375 172.375 175.517 -3.142 RESID 507 (R): CA 57.969 57.969 56.685 1.284 RESID 507 (R): CB 30.269 30.269 31.052 -0.783 RESID 507 (R): H 7.934 7.934 7.703 0.231 RESID 508 (I): N 120.600 120.600 124.337 -3.737 RESID 508 (I): HA 4.819 4.819 4.245 0.574 RESID 508 (I): C 177.238 177.238 174.943 2.295 RESID 508 (I): CA 59.801 59.801 60.669 -0.869 RESID 508 (I): CB 41.877 41.877 38.911 2.966 RESID 508 (I): H 7.572 7.572 8.291 -0.719 RESID 509 (Q): N 127.676 127.676 128.977 -1.301 RESID 509 (Q): HA 4.761 4.761 4.637 0.124 RESID 509 (Q): C 172.804 172.804 173.524 -0.720 RESID 509 (Q): CA 54.158 54.158 54.577 -0.419 RESID 509 (Q): CB 31.078 31.078 31.000 0.078 RESID 509 (Q): H 8.894 8.894 8.429 0.465 RESID 510 (A): N 132.910 132.910 130.423 2.487 RESID 510 (A): HA 4.912 4.912 4.597 0.315 RESID 510 (A): C 175.581 175.581 176.466 -0.885 RESID 510 (A): CA 51.180 51.180 51.131 0.049 RESID 510 (A): CB 19.939 19.939 20.845 -0.906 RESID 510 (A): H 9.110 9.110 8.663 0.447 RESID 511 (T): N 123.543 123.543 123.267 0.276 RESID 511 (T): HA 4.636 4.636 4.825 -0.189 RESID 511 (T): C 174.690 174.690 175.010 -0.320 RESID 511 (T): CA 61.883 61.883 61.655 0.228 RESID 511 (T): CB 69.826 69.826 69.729 0.097 RESID 511 (T): H 9.525 9.525 8.283 1.242 RESID 512 (T): N 129.502 129.502 119.039 10.463 RESID 512 (T): HA 4.524 4.524 3.939 0.585 RESID 512 (T): C 172.791 172.791 173.551 -0.760 RESID 512 (T): CA 63.974 63.974 65.329 -1.355 RESID 512 (T): CB 69.199 69.199 69.055 0.144 RESID 512 (T): H 9.024 9.024 8.908 0.116 RESID 513 (D): N 113.203 113.203 114.935 -1.732 RESID 513 (D): HA 4.891 4.891 4.914 -0.023 RESID 513 (D): C 179.282 179.282 175.852 3.430 RESID 513 (D): CA 51.637 51.637 53.324 -1.687 RESID 513 (D): CB 42.591 42.591 41.886 0.705 RESID 513 (D): H 7.263 7.263 7.776 -0.513 RESID 514 (I): N 122.554 122.554 120.639 1.915 RESID 514 (I): HA 3.595 3.595 3.875 -0.280 RESID 514 (I): C 175.984 175.984 176.654 -0.670 RESID 514 (I): CA 64.552 64.552 63.347 1.205 RESID 514 (I): CB 37.796 37.796 37.713 0.083 RESID 514 (I): H 9.465 9.465 8.727 0.738 RESID 515 (F): N 117.573 117.573 117.621 -0.048 RESID 515 (F): HA 4.399 4.399 4.244 0.155 RESID 515 (F): C 176.347 176.347 176.153 0.194 RESID 515 (F): CA 59.346 59.346 59.967 -0.621 RESID 515 (F): CB 37.709 37.709 38.718 -1.009 RESID 515 (F): H 7.804 7.804 8.370 -0.566 RESID 516 (K): N 118.690 118.690 117.191 1.499 RESID 516 (K): HA 4.692 4.692 4.426 0.266 RESID 516 (K): C 175.821 175.821 175.629 0.192 RESID 516 (K): CA 54.851 54.851 55.449 -0.598 RESID 516 (K): CB 33.855 33.855 31.741 2.114 RESID 516 (K): H 7.559 7.559 7.662 -0.103 RESID 517 (A): N 121.471 121.471 121.779 -0.308 RESID 517 (A): HA 4.530 4.530 4.491 0.039 RESID 517 (A): CA 52.124 52.124 51.827 0.297 RESID 517 (A): CB 20.974 20.974 20.092 0.882 RESID 517 (A): H 7.219 7.219 7.197 0.022 RESID 518 (G): C 175.423 175.423 174.628 0.795 RESID 518 (G): CA 46.692 46.692 45.048 1.644 RESID 519 (L): N 119.857 119.857 118.773 1.084 RESID 519 (L): HA 4.348 4.348 4.171 0.177 RESID 519 (L): C 177.704 177.704 177.446 0.258 RESID 519 (L): CA 54.535 54.535 55.993 -1.458 RESID 519 (L): CB 41.174 41.174 42.273 -1.099 RESID 519 (L): H 8.531 8.531 7.831 0.700 RESID 520 (T): N 113.386 113.386 107.111 6.275 RESID 520 (T): HA 4.260 4.260 3.976 0.284 RESID 520 (T): CA 61.653 61.653 63.401 -1.748 RESID 520 (T): CB 71.260 71.260 67.978 3.282 RESID 520 (T): H 9.352 9.352 8.319 1.033 RESID 522 (C): HA 4.385 4.385 4.479 -0.094 RESID 522 (C): C 175.903 175.903 174.446 1.457 RESID 522 (C): CA 58.664 58.664 58.192 0.472 RESID 522 (C): CB 31.785 31.785 26.294 5.491 RESID 523 (H): N 125.416 125.416 120.162 5.254 RESID 523 (H): HA 4.430 4.430 4.382 0.048 RESID 523 (H): C 178.292 178.292 176.272 2.020 RESID 523 (H): CA 55.874 55.874 56.217 -0.343 RESID 523 (H): CB 33.792 33.792 30.661 3.131 RESID 523 (H): H 7.210 7.210 7.773 -0.563 RESID 524 (L): N 120.382 120.382 120.558 -0.176 RESID 524 (L): HA 3.447 3.447 3.577 -0.130 RESID 524 (L): C 179.772 179.772 178.203 1.569 RESID 524 (L): CA 58.643 58.643 58.624 0.019 RESID 524 (L): CB 41.395 41.395 41.196 0.199 RESID 524 (L): H 8.407 8.407 8.567 -0.160 RESID 525 (N): N 115.617 115.617 117.179 -1.562 RESID 525 (N): HA 4.474 4.474 4.421 0.053 RESID 525 (N): C 176.493 176.493 176.599 -0.106 RESID 525 (N): CA 55.154 55.154 55.806 -0.652 RESID 525 (N): CB 38.056 38.056 38.112 -0.056 RESID 525 (N): H 8.540 8.540 8.282 0.258 RESID 526 (Q): N 116.828 116.828 115.424 1.404 RESID 526 (Q): HA 4.004 4.004 4.371 -0.367 RESID 526 (Q): C 175.549 175.549 177.127 -1.578 RESID 526 (Q): CA 57.483 57.483 56.775 0.708 RESID 526 (Q): CB 29.433 29.433 30.086 -0.653 RESID 526 (Q): H 7.492 7.492 7.783 -0.291 RESID 527 (L): N 115.200 115.200 118.781 -3.581 RESID 527 (L): HA 4.064 4.064 4.514 -0.450 RESID 527 (L): C 178.808 178.808 177.486 1.322 RESID 527 (L): CA 55.460 55.460 56.018 -0.558 RESID 527 (L): CB 43.643 43.643 42.547 1.096 RESID 527 (L): H 6.803 6.803 8.237 -1.434 RESID 528 (R): N 121.174 121.174 120.812 0.362 RESID 528 (R): HA 4.230 4.230 4.400 -0.170 RESID 528 (R): CA 61.240 61.240 59.552 1.688 RESID 528 (R): CB 28.670 28.670 27.780 0.890 RESID 528 (R): H 8.763 8.763 8.609 0.154 RESID 529 (P): HA 4.397 4.397 4.259 0.138 RESID 529 (P): C 176.672 176.672 177.563 -0.891 RESID 529 (P): CA 65.693 65.693 65.355 0.338 RESID 529 (P): CB 30.983 30.983 30.936 0.047 RESID 530 (L): N 112.952 112.952 114.158 -1.206 RESID 530 (L): HA 4.198 4.198 4.219 -0.021 RESID 530 (L): C 176.746 176.746 176.434 0.312 RESID 530 (L): CA 53.564 53.564 54.943 -1.379 RESID 530 (L): CB 42.143 42.143 41.688 0.455 RESID 530 (L): H 6.762 6.762 7.924 -1.162 RESID 531 (K): N 114.491 114.491 112.721 1.770 RESID 531 (K): HA 3.921 3.921 3.948 -0.027 RESID 531 (K): C 173.427 173.427 175.653 -2.226 RESID 531 (K): CA 56.732 56.732 56.804 -0.072 RESID 531 (K): CB 28.329 28.329 29.698 -1.369 RESID 531 (K): H 8.319 8.319 7.698 0.621 RESID 532 (V): N 114.641 114.641 113.908 0.733 RESID 532 (V): HA 2.631 2.631 3.989 -1.358 RESID 532 (V): C 174.660 174.660 175.580 -0.920 RESID 532 (V): CA 65.644 65.644 62.085 3.559 RESID 532 (V): CB 32.120 32.120 30.817 1.303 RESID 532 (V): H 6.295 6.295 7.241 -0.946 RESID 533 (R): N 120.970 120.970 125.521 -4.551 RESID 533 (R): HA 4.473 4.473 4.394 0.079 RESID 533 (R): C 173.734 173.734 175.670 -1.936 RESID 533 (R): CA 55.062 55.062 56.667 -1.605 RESID 533 (R): CB 30.163 30.163 31.210 -1.047 RESID 533 (R): H 8.446 8.446 7.926 0.520 RESID 534 (A): N 123.443 123.443 119.945 3.498 RESID 534 (A): HA 4.842 4.842 5.005 -0.163 RESID 534 (A): C 176.821 176.821 175.443 1.378 RESID 534 (A): CA 51.093 51.093 50.604 0.489 RESID 534 (A): CB 24.474 24.474 22.175 2.299 RESID 534 (A): H 8.477 8.477 7.445 1.032 RESID 535 (N): N 121.981 121.981 120.960 1.021 RESID 535 (N): HA 5.709 5.709 5.089 0.620 RESID 535 (N): C 171.453 171.453 173.254 -1.801 RESID 535 (N): CA 52.188 52.188 53.045 -0.857 RESID 535 (N): CB 44.081 44.081 42.183 1.898 RESID 535 (N): H 8.910 8.910 8.668 0.242 RESID 536 (L): N 132.341 132.341 126.998 5.343 RESID 536 (L): HA 5.104 5.104 4.253 0.851 RESID 536 (L): C 173.245 173.245 173.799 -0.554 RESID 536 (L): CA 53.812 53.812 53.545 0.267 RESID 536 (L): CB 41.977 41.977 45.026 -3.049 RESID 536 (L): H 9.242 9.242 7.512 1.730 RESID 537 (V): N 126.829 126.829 126.292 0.537 RESID 537 (V): HA 4.580 4.580 4.950 -0.370 RESID 537 (V): C 174.764 174.764 174.450 0.314 RESID 537 (V): CA 61.450 61.450 60.248 1.202 RESID 537 (V): CB 35.260 35.260 36.133 -0.873 RESID 537 (V): H 9.258 9.258 8.273 0.985 RESID 538 (V): N 120.280 120.280 118.590 1.690 RESID 538 (V): HA 5.240 5.240 4.790 0.450 RESID 538 (V): CA 56.785 56.785 57.963 -1.178 RESID 538 (V): CB 33.470 33.470 34.137 -0.667 RESID 538 (V): H 8.809 8.809 8.067 0.742 RESID 539 (P): HA 4.756 4.756 4.618 0.138 RESID 539 (P): C 175.826 175.826 175.658 0.168 RESID 539 (P): CA 62.754 62.754 62.771 -0.017 RESID 539 (P): CB 34.400 34.400 32.639 1.761 RESID 540 (M): N 118.724 118.724 124.184 -5.460 RESID 540 (M): HA 4.397 4.397 4.882 -0.485 RESID 540 (M): C 173.839 173.839 173.990 -0.151 RESID 540 (M): CA 55.758 55.758 54.632 1.126 RESID 540 (M): CB 34.217 34.217 35.707 -1.490 RESID 540 (M): H 8.360 8.360 8.125 0.235 RESID 541 (V): N 125.320 125.320 121.411 3.909 RESID 541 (V): HA 5.100 5.100 5.176 -0.076 RESID 541 (V): C 174.569 174.569 174.135 0.434 RESID 541 (V): CA 60.526 60.526 59.573 0.953 RESID 541 (V): CB 34.461 34.461 34.719 -0.259 RESID 541 (V): H 8.383 8.383 8.310 0.073 RESID 542 (I): N 125.677 125.677 123.877 1.800 RESID 542 (I): HA 4.256 4.256 4.300 -0.044 RESID 542 (I): C 175.815 175.815 175.067 0.748 RESID 542 (I): CA 60.441 60.441 60.031 0.410 RESID 542 (I): CB 41.219 41.219 41.218 0.001 RESID 542 (I): H 8.470 8.470 9.022 -0.552 RESID 543 (D): N 130.204 130.204 127.899 2.305 RESID 543 (D): HA 4.150 4.150 4.342 -0.192 RESID 543 (D): CA 56.014 56.014 55.360 0.654 RESID 543 (D): CB 39.515 39.515 40.015 -0.500 RESID 543 (D): H 9.650 9.650 8.831 0.819 RESID 544 (D): HA 4.180 4.180 4.324 -0.144 RESID 544 (D): C 174.473 174.473 174.846 -0.373 RESID 544 (D): CA 55.500 55.500 55.337 0.163 RESID 544 (D): CB 40.941 40.941 40.391 0.551 RESID 545 (Q): N 117.251 117.251 116.055 1.196 RESID 545 (Q): CA 53.533 53.533 54.208 -0.675 RESID 545 (Q): H 7.868 7.868 7.327 0.541 RESID 546 (L): C 174.500 174.500 175.674 -1.174 RESID 547 (F): N 130.200 130.200 127.593 2.607 RESID 547 (F): HA 4.650 4.650 4.692 -0.042 RESID 547 (F): C 176.033 176.033 174.662 1.371 RESID 547 (F): CA 59.700 59.700 58.425 1.275 RESID 547 (F): CB 40.800 40.800 42.239 -1.439 RESID 547 (F): H 9.120 9.120 8.501 0.619 RESID 548 (G): N 102.705 102.705 104.507 -1.802 RESID 548 (G): C 169.494 169.494 171.506 -2.012 RESID 548 (G): CA 46.008 46.008 45.419 0.590 RESID 548 (G): H 7.939 7.939 7.559 0.380 RESID 549 (L): N 118.437 118.437 118.208 0.229 RESID 549 (L): HA 4.870 4.870 4.868 0.002 RESID 549 (L): C 173.746 173.746 175.143 -1.397 RESID 549 (L): CA 53.108 53.108 54.887 -1.779 RESID 549 (L): CB 44.752 44.752 46.834 -2.082 RESID 549 (L): H 9.279 9.279 7.840 1.439 RESID 550 (L): N 127.359 127.359 123.033 4.326 RESID 550 (L): HA 4.881 4.881 4.674 0.207 RESID 550 (L): C 174.669 174.669 176.107 -1.438 RESID 550 (L): CA 54.216 54.216 54.657 -0.441 RESID 550 (L): CB 42.954 42.954 42.484 0.470 RESID 550 (L): H 9.068 9.068 8.042 1.026 RESID 551 (I): N 126.177 126.177 122.641 3.536 RESID 551 (I): HA 5.234 5.234 5.187 0.047 RESID 551 (I): C 173.709 173.709 174.401 -0.692 RESID 551 (I): CA 59.720 59.720 59.254 0.466 RESID 551 (I): CB 42.210 42.210 41.113 1.097 RESID 551 (I): H 8.584 8.584 7.933 0.651 RESID 552 (A): N 129.345 129.345 127.921 1.424 RESID 552 (A): HA 5.194 5.194 4.670 0.524 RESID 552 (A): C 175.549 175.549 175.407 0.142 RESID 552 (A): CA 49.380 49.380 50.447 -1.067 RESID 552 (A): CB 23.712 23.712 21.037 2.675 RESID 552 (A): H 9.709 9.709 7.989 1.720 RESID 553 (H): N 115.303 115.303 122.434 -7.131 RESID 553 (H): HA 6.162 6.162 5.175 0.987 RESID 553 (H): C 177.121 177.121 174.609 2.512 RESID 553 (H): CA 51.965 51.965 54.513 -2.548 RESID 553 (H): CB 36.593 36.593 31.761 4.832 RESID 553 (H): H 9.151 9.151 8.152 0.999 RESID 554 (Q): N 124.107 124.107 124.466 -0.359 RESID 554 (Q): HA 4.540 4.540 4.345 0.195 RESID 554 (Q): C 174.320 174.320 175.294 -0.974 RESID 554 (Q): CA 55.976 55.976 54.914 1.062 RESID 554 (Q): CB 30.828 30.828 29.192 1.636 RESID 554 (Q): H 8.647 8.647 8.927 -0.280 RESID 555 (A): N 136.582 136.582 130.240 6.342 RESID 555 (A): HA 4.617 4.617 4.470 0.147 RESID 555 (A): C 177.422 177.422 177.615 -0.193 RESID 555 (A): CA 52.406 52.406 52.905 -0.499 RESID 555 (A): CB 19.553 19.553 18.099 1.454 RESID 555 (A): H 11.550 11.550 8.586 2.964 RESID 556 (S): N 111.945 111.945 112.912 -0.967 RESID 556 (S): HA 4.044 4.044 4.435 -0.391 RESID 556 (S): C 174.912 174.912 174.037 0.875 RESID 556 (S): CA 61.145 61.145 59.501 1.644 RESID 556 (S): CB 62.905 62.905 64.109 -1.204 RESID 556 (S): H 8.083 8.083 8.055 0.028 RESID 557 (E): N 117.238 117.238 118.459 -1.221 RESID 557 (E): CA 53.900 53.900 54.201 -0.301 RESID 557 (E): CB 30.171 30.171 29.230 0.941 RESID 557 (E): H 7.318 7.318 7.627 -0.309 RESID 558 (P): HA 4.194 4.194 4.420 -0.226 RESID 558 (P): C 174.855 174.855 175.766 -0.911 RESID 558 (P): CA 62.915 62.915 63.005 -0.090 RESID 558 (P): CB 32.862 32.862 32.262 0.600 RESID 559 (R): N 121.957 121.957 121.995 -0.038 RESID 559 (R): HA 3.945 3.945 4.353 -0.408 RESID 559 (R): C 171.134 171.134 174.647 -3.513 RESID 559 (R): CA 55.538 55.538 54.015 1.523 RESID 559 (R): CB 33.169 33.169 31.545 1.624 RESID 559 (R): H 7.836 7.836 7.979 -0.143 RESID 560 (Q): N 126.067 126.067 122.864 3.203 RESID 560 (Q): HA 4.372 4.372 3.679 0.693 RESID 560 (Q): C 175.848 175.848 175.448 0.400 RESID 560 (Q): CA 53.622 53.622 54.928 -1.306 RESID 560 (Q): CB 27.811 27.811 28.613 -0.802 RESID 560 (Q): H 8.332 8.332 8.158 0.174 RESID 561 (W): N 133.373 133.373 126.541 6.832 RESID 561 (W): HA 4.522 4.522 4.465 0.057 RESID 561 (W): C 176.141 176.141 176.473 -0.332 RESID 561 (W): CA 56.337 56.337 56.840 -0.503 RESID 561 (W): CB 28.840 28.840 29.561 -0.721 RESID 561 (W): H 7.982 7.982 7.240 0.742 RESID 562 (Q): N 124.678 124.678 121.447 3.231 RESID 562 (Q): HA 4.454 4.454 4.546 -0.092 RESID 562 (Q): C 177.088 177.088 177.028 0.060 RESID 562 (Q): CA 54.676 54.676 54.552 0.124 RESID 562 (Q): CB 30.526 30.526 30.429 0.097 RESID 562 (Q): H 9.763 9.763 8.412 1.351 RESID 563 (E): N 124.545 124.545 125.551 -1.006 RESID 563 (E): HA 3.907 3.907 3.978 -0.071 RESID 563 (E): C 178.742 178.742 178.544 0.198 RESID 563 (E): CA 61.275 61.275 60.274 1.001 RESID 563 (E): CB 29.149 29.149 29.324 -0.175 RESID 563 (E): H 9.210 9.210 9.018 0.192 RESID 564 (I): N 115.275 115.275 118.184 -2.909 RESID 564 (I): HA 4.208 4.208 3.976 0.232 RESID 564 (I): C 177.462 177.462 178.322 -0.860 RESID 564 (I): CA 63.380 63.380 63.500 -0.120 RESID 564 (I): CB 37.828 37.828 36.501 1.327 RESID 564 (I): H 8.496 8.496 8.201 0.295 RESID 565 (E): N 121.174 121.174 120.875 0.299 RESID 565 (E): HA 4.009 4.009 4.078 -0.069 RESID 565 (E): C 178.217 178.217 179.426 -1.209 RESID 565 (E): CA 58.713 58.713 59.804 -1.091 RESID 565 (E): CB 29.685 29.685 29.496 0.189 RESID 565 (E): H 6.668 6.668 7.484 -0.816 RESID 566 (I): N 119.747 119.747 119.843 -0.096 RESID 566 (I): HA 3.387 3.387 3.849 -0.462 RESID 566 (I): C 178.911 178.911 178.074 0.837 RESID 566 (I): CA 66.484 66.484 64.330 2.154 RESID 566 (I): CB 38.410 38.410 36.703 1.707 RESID 566 (I): H 8.165 8.165 8.654 -0.489 RESID 567 (D): N 120.827 120.827 120.398 0.429 RESID 567 (D): HA 4.373 4.373 4.358 0.015 RESID 567 (D): C 179.462 179.462 178.803 0.659 RESID 567 (D): CA 57.949 57.949 57.620 0.329 RESID 567 (D): CB 40.516 40.516 40.611 -0.095 RESID 567 (D): H 8.574 8.574 7.723 0.851 RESID 568 (Q): N 118.625 118.625 119.185 -0.560 RESID 568 (Q): HA 4.140 4.140 4.306 -0.166 RESID 568 (Q): C 179.204 179.204 178.744 0.460 RESID 568 (Q): CA 59.294 59.294 58.319 0.975 RESID 568 (Q): CB 29.558 29.558 28.449 1.109 RESID 568 (Q): H 8.321 8.321 8.192 0.129 RESID 569 (F): N 124.764 124.764 120.831 3.933 RESID 569 (F): HA 4.310 4.310 4.238 0.072 RESID 569 (F): C 177.387 177.387 177.327 0.060 RESID 569 (F): CA 61.106 61.106 60.655 0.451 RESID 569 (F): CB 40.452 40.452 39.285 1.167 RESID 569 (F): H 8.999 8.999 8.515 0.484 RESID 570 (S): N 113.882 113.882 115.844 -1.962 RESID 570 (S): HA 4.145 4.145 3.922 0.223 RESID 570 (S): C 177.181 177.181 176.749 0.432 RESID 570 (S): CA 61.933 61.933 62.326 -0.393 RESID 570 (S): CB 63.049 63.049 62.670 0.379 RESID 570 (S): H 8.979 8.979 8.670 0.309 RESID 571 (E): N 123.710 123.710 122.128 1.582 RESID 571 (E): HA 4.146 4.146 3.979 0.167 RESID 571 (E): C 179.006 179.006 178.926 0.080 RESID 571 (E): CA 59.437 59.437 59.216 0.221 RESID 571 (E): CB 29.269 29.269 29.471 -0.202 RESID 571 (E): H 8.282 8.282 8.010 0.272 RESID 572 (L): N 123.115 123.115 120.566 2.549 RESID 572 (L): HA 4.030 4.030 3.972 0.058 RESID 572 (L): C 178.204 178.204 178.147 0.057 RESID 572 (L): CA 58.186 58.186 58.042 0.144 RESID 572 (L): CB 41.303 41.303 41.648 -0.345 RESID 572 (L): H 7.722 7.722 7.552 0.170 RESID 573 (A): N 120.384 120.384 120.368 0.016 RESID 573 (A): HA 3.703 3.703 3.895 -0.192 RESID 573 (A): C 180.276 180.276 179.685 0.591 RESID 573 (A): CA 55.577 55.577 55.126 0.452 RESID 573 (A): CB 19.090 19.090 17.937 1.153 RESID 573 (A): H 7.701 7.701 7.368 0.333 RESID 574 (S): N 116.150 116.150 113.421 2.729 RESID 574 (S): HA 4.373 4.373 4.038 0.335 RESID 574 (S): C 177.259 177.259 176.104 1.155 RESID 574 (S): CA 61.851 61.851 61.849 0.002 RESID 574 (S): CB 62.460 62.460 62.548 -0.088 RESID 574 (S): H 8.679 8.679 8.240 0.439 RESID 575 (T): N 120.316 120.316 118.032 2.284 RESID 575 (T): HA 3.985 3.985 3.950 0.035 RESID 575 (T): C 177.023 177.023 177.172 -0.149 RESID 575 (T): CA 66.859 66.859 66.851 0.008 RESID 575 (T): CB 68.370 68.370 68.253 0.117 RESID 575 (T): H 8.685 8.685 7.949 0.736 RESID 576 (G): N 107.996 107.996 109.738 -1.742 RESID 576 (G): C 174.096 174.096 175.592 -1.496 RESID 576 (G): CA 47.730 47.730 47.326 0.404 RESID 576 (G): H 8.565 8.565 7.778 0.787 RESID 577 (S): N 118.026 118.026 117.422 0.604 RESID 577 (S): HA 3.840 3.840 4.032 -0.192 RESID 577 (S): CA 63.146 63.146 61.027 2.119 RESID 577 (S): H 8.425 8.425 7.552 0.873 RESID 578 (L): HA 3.700 3.700 4.037 -0.337 RESID 578 (L): C 179.316 179.316 179.304 0.012 RESID 578 (L): CA 57.995 57.995 57.489 0.506 RESID 578 (L): CB 41.739 41.739 41.527 0.212 RESID 579 (V): N 122.330 122.330 118.613 3.717 RESID 579 (V): CB 31.123 31.123 31.366 -0.243 RESID 579 (V): H 8.773 8.773 7.266 1.507 RESID 584 (H): HA 4.332 4.332 4.261 0.071 RESID 584 (H): C 177.320 177.320 177.392 -0.072 RESID 584 (H): CA 59.034 59.034 59.614 -0.580 RESID 584 (H): CB 29.981 29.981 29.516 0.465 RESID 585 (F): N 118.557 118.557 120.149 -1.592 RESID 585 (F): HA 4.316 4.316 4.135 0.181 RESID 585 (F): C 178.195 178.195 176.780 1.415 RESID 585 (F): CA 60.326 60.326 61.479 -1.153 RESID 585 (F): CB 38.773 38.773 39.255 -0.482 RESID 585 (F): H 8.065 8.065 7.557 0.508 RESID 586 (L): N 121.964 121.964 120.149 1.815 RESID 586 (L): HA 4.060 4.060 3.776 0.284 RESID 586 (L): C 178.863 178.863 179.064 -0.201 RESID 586 (L): CA 57.423 57.423 58.580 -1.157 RESID 586 (L): CB 42.042 42.042 41.605 0.437 RESID 586 (L): H 8.153 8.153 8.555 -0.402 RESID 587 (E): N 119.163 119.163 118.227 0.936 RESID 587 (E): HA 4.016 4.016 3.867 0.149 RESID 587 (E): C 178.330 178.330 179.321 -0.991 RESID 587 (E): CA 58.475 58.475 59.508 -1.033 RESID 587 (E): CB 29.825 29.825 29.286 0.539 RESID 587 (E): H 8.234 8.234 8.639 -0.405 RESID 588 (Q): N 118.390 118.390 117.995 0.395 RESID 588 (Q): HA 4.136 4.136 4.029 0.107 RESID 588 (Q): C 177.452 177.452 178.582 -1.130 RESID 588 (Q): CA 57.188 57.188 58.185 -0.997 RESID 588 (Q): CB 28.932 28.932 28.170 0.762 RESID 588 (Q): H 8.003 8.003 7.444 0.559 RESID 589 (T): N 115.070 115.070 116.614 -1.544 RESID 589 (T): HA 4.136 4.136 3.747 0.389 RESID 589 (T): C 175.620 175.620 176.755 -1.135 RESID 589 (T): CA 63.840 63.840 66.259 -2.419 RESID 589 (T): CB 69.380 69.380 68.151 1.229 RESID 589 (T): H 7.957 7.957 8.125 -0.168 RESID 590 (I): N 122.655 122.655 121.526 1.129 RESID 590 (I): HA 3.926 3.926 3.639 0.287 RESID 590 (I): C 176.914 176.914 177.942 -1.028 RESID 590 (I): CA 62.663 62.663 64.901 -2.238 RESID 590 (I): CB 38.222 38.222 37.338 0.884 RESID 590 (I): H 7.985 7.985 8.059 -0.074 RESID 591 (A): N 125.105 125.105 122.623 2.482 RESID 591 (A): HA 4.181 4.181 4.101 0.080 RESID 591 (A): C 178.466 178.466 178.445 0.021 RESID 591 (A): CA 53.502 53.502 54.767 -1.265 RESID 591 (A): CB 18.788 18.788 18.070 0.718 RESID 591 (A): H 8.086 8.086 7.661 0.425 RESID 592 (S): N 113.591 113.591 112.979 0.612 RESID 592 (S): HA 4.298 4.298 4.281 0.017 RESID 592 (S): C 174.886 174.886 174.359 0.527 RESID 592 (S): CA 58.939 58.939 58.641 0.298 RESID 592 (S): CB 63.738 63.738 63.453 0.285 RESID 592 (S): H 7.957 7.957 7.633 0.324 N HA C CA CB H RESID 432 (V): -0.223 0.443 -1.468 -2.083 1.216 -0.413 RESID 433 (Q): 4.529 ----- ----- ----- 0.940 0.031 RESID 435 (S): ----- -0.061 3.728 -1.162 -0.242 ----- RESID 436 (E): -0.170 0.139 -0.129 -1.228 0.306 0.159 RESID 437 (L): 0.250 -0.287 ----- 0.634 2.913 -0.206 RESID 440 (R): ----- -0.734 -2.113 0.661 0.342 ----- RESID 441 (Q): -0.893 -0.420 -0.600 0.128 -0.726 -0.471 RESID 442 (A): -3.545 0.117 2.089 -0.815 0.386 -0.810 RESID 443 (I): 6.312 -0.202 -0.181 1.361 0.010 0.329 RESID 444 (F): -1.390 0.055 0.268 -2.465 -0.923 0.575 RESID 445 (E): -1.797 -0.130 -0.077 -0.451 0.060 -0.387 RESID 446 (T): 1.432 -0.058 -0.633 0.602 -0.462 0.391 RESID 447 (L): 0.139 -0.024 0.515 0.936 1.190 1.122 RESID 448 (V): -9.959 0.312 0.699 -1.349 -1.661 0.146 RESID 449 (A): 2.698 0.229 1.489 -0.271 0.442 -0.049 RESID 450 (K): -0.658 -0.017 0.573 -0.857 -0.921 0.734 RESID 451 (G): -0.196 ----- -2.161 0.487 ----- 0.085 RESID 452 (R): -0.227 0.034 0.913 1.179 -0.115 -0.052 RESID 453 (E): 1.490 -0.074 -0.202 0.097 0.466 0.373 RESID 454 (L): 0.037 0.026 -0.679 0.184 0.427 -0.122 RESID 455 (L): -2.937 0.225 0.013 -0.990 1.511 -1.095 RESID 456 (A): 6.274 0.153 -0.273 0.310 0.171 0.678 RESID 457 (C): -3.495 0.944 -1.553 -1.906 0.087 -0.653 RESID 458 (D): -3.086 0.057 -0.093 3.331 -0.563 -1.180 RESID 459 (R): -0.026 0.777 0.584 0.106 1.280 0.433 RESID 460 (V): 4.036 0.844 0.859 -0.104 -0.837 0.449 RESID 461 (I): 0.351 0.387 1.038 -0.656 0.845 0.693 RESID 462 (V): -2.958 0.116 -1.088 0.362 0.235 -1.406 RESID 463 (Y): 6.750 -0.448 0.648 0.014 0.172 0.644 RESID 464 (A): 4.734 0.051 0.514 0.775 0.321 0.494 RESID 465 (F): -3.353 -0.137 0.628 -1.572 3.347 -1.046 RESID 466 (D): -2.183 0.389 1.384 -1.311 -1.045 0.279 RESID 467 (D): -1.790 -0.213 1.154 1.565 -0.147 -0.156 RESID 468 (N): -0.132 0.174 -0.562 0.766 1.399 0.545 RESID 469 (Y): -2.283 -0.369 -0.592 1.734 -0.852 0.664 RESID 470 (V): 3.347 -0.246 ----- 3.987 -2.771 0.828 RESID 474 (V): ----- 0.520 -0.242 -1.990 0.423 ----- RESID 475 (A): 0.255 -0.166 -0.200 0.824 1.444 0.020 RESID 476 (E): -1.606 0.454 -1.114 0.052 1.887 0.318 RESID 477 (S): -1.572 -0.093 0.784 -0.395 -0.454 0.266 RESID 478 (V): 6.166 0.765 -2.302 -1.020 1.715 0.642 RESID 479 (A): -0.450 0.026 -0.182 -0.058 0.463 0.127 RESID 480 (E): 0.288 -0.038 -0.311 -0.032 -0.197 -0.015 RESID 481 (G): -0.356 ----- 0.005 0.275 ----- 0.001 RESID 482 (W): -3.363 0.169 ----- -0.523 -0.007 -0.211 RESID 484 (Q): ----- ----- ----- ----- -0.225 ----- RESID 485 (A): ----- -0.177 1.285 1.254 -0.214 ----- RESID 486 (R): -5.053 0.085 -0.730 -0.674 -0.168 1.088 RESID 487 (D): 0.167 0.130 0.010 -0.946 0.464 -0.528 RESID 488 (Q): -1.563 -0.010 0.025 -1.038 -0.098 -0.621 RESID 489 (V): -0.378 -0.124 -0.745 2.111 -1.055 -0.026 RESID 490 (I): 1.608 0.309 ----- ----- ----- 0.031 RESID 491 (E): ----- -0.003 -2.222 -1.872 0.711 ----- RESID 492 (D): -4.918 0.076 ----- 0.859 2.987 -1.310 RESID 493 (P): ----- ----- 1.176 -0.014 -1.057 ----- RESID 494 (C): 5.262 ----- ----- ----- ----- -0.442 RESID 495 (F): ----- ----- ----- ----- -2.337 ----- RESID 500 (V): ----- ----- -0.809 ----- ----- ----- RESID 501 (E): -1.006 ----- -0.236 ----- ----- 0.146 RESID 502 (A): -0.733 -0.303 1.671 0.364 -0.526 0.660 RESID 503 (Y): -2.131 0.118 0.748 1.466 0.892 -0.099 RESID 504 (R): 2.704 -0.242 -0.878 0.950 -0.121 0.937 RESID 505 (Q): -1.930 0.028 -0.387 -0.553 0.120 -0.226 RESID 506 (G): -1.594 ----- 0.000 0.347 ----- 0.162 RESID 507 (R): 3.184 -0.364 -3.142 1.284 -0.783 0.231 RESID 508 (I): -3.737 0.574 2.295 -0.869 2.966 -0.719 RESID 509 (Q): -1.301 0.124 -0.720 -0.419 0.078 0.465 RESID 510 (A): 2.487 0.315 -0.885 0.049 -0.906 0.447 RESID 511 (T): 0.276 -0.189 -0.320 0.228 0.097 1.242 RESID 512 (T): 10.463 0.585 -0.760 -1.355 0.144 0.116 RESID 513 (D): -1.732 -0.023 3.430 -1.687 0.705 -0.513 RESID 514 (I): 1.915 -0.280 -0.670 1.205 0.083 0.738 RESID 515 (F): -0.048 0.155 0.194 -0.621 -1.009 -0.566 RESID 516 (K): 1.499 0.266 0.192 -0.598 2.114 -0.103 RESID 517 (A): -0.308 0.039 ----- 0.297 0.882 0.022 RESID 518 (G): ----- ----- 0.795 1.644 ----- ----- RESID 519 (L): 1.084 0.177 0.258 -1.458 -1.099 0.700 RESID 520 (T): 6.275 0.284 ----- -1.748 3.282 1.033 RESID 522 (C): ----- -0.094 1.457 0.472 5.491 ----- RESID 523 (H): 5.254 0.048 2.020 -0.343 3.131 -0.563 RESID 524 (L): -0.176 -0.130 1.569 0.019 0.199 -0.160 RESID 525 (N): -1.562 0.053 -0.106 -0.652 -0.056 0.258 RESID 526 (Q): 1.404 -0.367 -1.578 0.708 -0.653 -0.291 RESID 527 (L): -3.581 -0.450 1.322 -0.558 1.096 -1.434 RESID 528 (R): 0.362 -0.170 ----- 1.688 0.890 0.154 RESID 529 (P): ----- 0.138 -0.891 0.338 0.047 ----- RESID 530 (L): -1.206 -0.021 0.312 -1.379 0.455 -1.162 RESID 531 (K): 1.770 -0.027 -2.226 -0.072 -1.369 0.621 RESID 532 (V): 0.733 -1.358 -0.920 3.559 1.303 -0.946 RESID 533 (R): -4.551 0.079 -1.936 -1.605 -1.047 0.520 RESID 534 (A): 3.498 -0.163 1.378 0.489 2.299 1.032 RESID 535 (N): 1.021 0.620 -1.801 -0.857 1.898 0.242 RESID 536 (L): 5.343 0.851 -0.554 0.267 -3.049 1.730 RESID 537 (V): 0.537 -0.370 0.314 1.202 -0.873 0.985 RESID 538 (V): 1.690 0.450 ----- -1.178 -0.667 0.742 RESID 539 (P): ----- 0.138 0.168 -0.017 1.761 ----- RESID 540 (M): -5.460 -0.485 -0.151 1.126 -1.490 0.235 RESID 541 (V): 3.909 -0.076 0.434 0.953 -0.259 0.073 RESID 542 (I): 1.800 -0.044 0.748 0.410 0.001 -0.552 RESID 543 (D): 2.305 -0.192 ----- 0.654 -0.500 0.819 RESID 544 (D): ----- -0.144 -0.373 0.163 0.551 ----- RESID 545 (Q): 1.196 ----- ----- -0.675 ----- 0.541 RESID 546 (L): ----- ----- -1.174 ----- ----- ----- RESID 547 (F): 2.607 -0.042 1.371 1.275 -1.439 0.619 RESID 548 (G): -1.802 ----- -2.012 0.590 ----- 0.380 RESID 549 (L): 0.229 0.002 -1.397 -1.779 -2.082 1.439 RESID 550 (L): 4.326 0.207 -1.438 -0.441 0.470 1.026 RESID 551 (I): 3.536 0.047 -0.692 0.466 1.097 0.651 RESID 552 (A): 1.424 0.524 0.142 -1.067 2.675 1.720 RESID 553 (H): -7.131 0.987 2.512 -2.548 4.832 0.999 RESID 554 (Q): -0.359 0.195 -0.974 1.062 1.636 -0.280 RESID 555 (A): 6.342 0.147 -0.193 -0.499 1.454 2.964 RESID 556 (S): -0.967 -0.391 0.875 1.644 -1.204 0.028 RESID 557 (E): -1.221 ----- ----- -0.301 0.941 -0.309 RESID 558 (P): ----- -0.226 -0.911 -0.090 0.600 ----- RESID 559 (R): -0.038 -0.408 -3.513 1.523 1.624 -0.143 RESID 560 (Q): 3.203 0.693 0.400 -1.306 -0.802 0.174 RESID 561 (W): 6.832 0.057 -0.332 -0.503 -0.721 0.742 RESID 562 (Q): 3.231 -0.092 0.060 0.124 0.097 1.351 RESID 563 (E): -1.006 -0.071 0.198 1.001 -0.175 0.192 RESID 564 (I): -2.909 0.232 -0.860 -0.120 1.327 0.295 RESID 565 (E): 0.299 -0.069 -1.209 -1.091 0.189 -0.816 RESID 566 (I): -0.096 -0.462 0.837 2.154 1.707 -0.489 RESID 567 (D): 0.429 0.015 0.659 0.329 -0.095 0.851 RESID 568 (Q): -0.560 -0.166 0.460 0.975 1.109 0.129 RESID 569 (F): 3.933 0.072 0.060 0.451 1.167 0.484 RESID 570 (S): -1.962 0.223 0.432 -0.393 0.379 0.309 RESID 571 (E): 1.582 0.167 0.080 0.221 -0.202 0.272 RESID 572 (L): 2.549 0.058 0.057 0.144 -0.345 0.170 RESID 573 (A): 0.016 -0.192 0.591 0.452 1.153 0.333 RESID 574 (S): 2.729 0.335 1.155 0.002 -0.088 0.439 RESID 575 (T): 2.284 0.035 -0.149 0.008 0.117 0.736 RESID 576 (G): -1.742 ----- -1.496 0.404 ----- 0.787 RESID 577 (S): 0.604 -0.192 ----- 2.119 ----- 0.873 RESID 578 (L): ----- -0.337 0.012 0.506 0.212 ----- RESID 579 (V): 3.717 ----- ----- ----- -0.243 1.507 RESID 584 (H): ----- 0.071 -0.072 -0.580 0.465 ----- RESID 585 (F): -1.592 0.181 1.415 -1.153 -0.482 0.508 RESID 586 (L): 1.815 0.284 -0.201 -1.157 0.437 -0.402 RESID 587 (E): 0.936 0.149 -0.991 -1.033 0.539 -0.405 RESID 588 (Q): 0.395 0.107 -1.130 -0.997 0.762 0.559 RESID 589 (T): -1.544 0.389 -1.135 -2.419 1.229 -0.168 RESID 590 (I): 1.129 0.287 -1.028 -2.238 0.884 -0.074 RESID 591 (A): 2.482 0.080 0.021 -1.265 0.718 0.425 RESID 592 (S): 0.612 0.017 0.527 0.298 0.285 0.324 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 127 Average Difference: -0.469 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 139 Average Difference: -0.052 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.173 ppm Count: 128 Average Difference: 0.078 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 137 Average Difference: 0.020 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 133 Average Difference: -0.359 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 127 Average Difference: -0.210 +/- 0.682 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 431 (A): HA 4.315 4.315 4.581 -0.266 RESID 431 (A): C 177.643 177.643 178.300 -0.657 RESID 431 (A): CA 52.380 52.380 51.777 0.603 RESID 431 (A): CB 19.190 19.190 19.456 -0.266 RESID 432 (V): N 120.312 120.312 125.788 -5.476 RESID 432 (V): HA 4.019 4.019 3.557 0.462 RESID 432 (V): C 175.763 175.763 177.879 -2.116 RESID 432 (V): CA 62.234 62.234 65.866 -3.632 RESID 432 (V): CB 33.009 33.009 31.966 1.043 RESID 432 (V): H 8.178 8.178 8.816 -0.638 RESID 433 (Q): N 124.379 124.379 117.417 6.962 RESID 433 (Q): CB 29.519 29.519 28.175 1.344 RESID 433 (Q): H 8.502 8.502 8.538 -0.036 RESID 435 (S): HA 4.069 4.069 4.215 -0.146 RESID 435 (S): C 178.994 178.994 175.624 3.370 RESID 435 (S): CA 60.511 60.511 60.568 -0.057 RESID 435 (S): CB 62.860 62.860 62.543 0.317 RESID 436 (E): N 119.753 119.753 120.361 -0.608 RESID 436 (E): HA 4.293 4.293 4.165 0.128 RESID 436 (E): C 176.644 176.644 175.735 0.909 RESID 436 (E): CA 56.016 56.016 57.359 -1.343 RESID 436 (E): CB 30.335 30.335 29.680 0.655 RESID 436 (E): H 7.805 7.805 7.667 0.138 RESID 437 (L): N 120.618 120.618 120.758 -0.140 RESID 437 (L): HA 4.150 4.150 4.416 -0.266 RESID 437 (L): CA 55.497 55.497 54.904 0.593 RESID 437 (L): CB 43.460 43.460 41.955 1.505 RESID 437 (L): H 7.352 7.352 7.324 0.028 RESID 440 (R): HA 3.240 3.240 3.973 -0.733 RESID 440 (R): C 175.895 175.895 177.951 -2.056 RESID 440 (R): CA 60.040 60.040 59.212 0.828 RESID 440 (R): CB 30.218 30.218 30.082 0.136 RESID 441 (Q): N 117.761 117.761 117.993 -0.232 RESID 441 (Q): HA 3.894 3.894 4.307 -0.413 RESID 441 (Q): C 177.959 177.959 178.321 -0.362 RESID 441 (Q): CA 58.904 58.904 58.976 -0.072 RESID 441 (Q): CB 27.387 27.387 27.983 -0.596 RESID 441 (Q): H 8.075 8.075 8.714 -0.639 RESID 442 (A): N 120.325 120.325 123.486 -3.161 RESID 442 (A): HA 4.142 4.142 4.072 0.070 RESID 442 (A): C 181.535 181.535 179.654 1.881 RESID 442 (A): CA 54.843 54.843 55.239 -0.396 RESID 442 (A): CB 18.746 18.746 17.921 0.825 RESID 442 (A): H 7.859 7.859 7.786 0.073 RESID 443 (I): N 120.878 120.878 114.809 6.069 RESID 443 (I): HA 3.412 3.412 3.635 -0.223 RESID 443 (I): C 177.554 177.554 177.575 -0.021 RESID 443 (I): CA 65.839 65.839 64.447 1.392 RESID 443 (I): CB 37.236 37.236 37.183 0.053 RESID 443 (I): H 7.668 7.668 7.351 0.317 RESID 444 (F): N 119.157 119.157 120.384 -1.227 RESID 444 (F): HA 4.364 4.364 4.173 0.191 RESID 444 (F): C 178.054 178.054 177.883 0.171 RESID 444 (F): CA 58.952 58.952 61.463 -2.511 RESID 444 (F): CB 37.948 37.948 38.842 -0.894 RESID 444 (F): H 8.128 8.128 7.557 0.571 RESID 445 (E): N 116.382 116.382 118.189 -1.807 RESID 445 (E): HA 3.985 3.985 4.114 -0.129 RESID 445 (E): C 179.563 179.563 179.454 0.109 RESID 445 (E): CA 59.156 59.156 59.599 -0.444 RESID 445 (E): CB 29.177 29.177 29.110 0.067 RESID 445 (E): H 8.711 8.711 9.070 -0.359 RESID 446 (T): N 118.118 118.118 117.034 1.084 RESID 446 (T): HA 4.066 4.066 4.135 -0.069 RESID 446 (T): C 175.861 175.861 176.277 -0.416 RESID 446 (T): CA 67.041 67.041 66.289 0.752 RESID 446 (T): CB 68.218 68.218 68.574 -0.356 RESID 446 (T): H 8.105 8.105 7.689 0.416 RESID 447 (L): N 121.874 121.874 121.669 0.205 RESID 447 (L): HA 3.852 3.852 3.863 -0.011 RESID 447 (L): C 179.512 179.512 178.607 0.905 RESID 447 (L): CA 58.956 58.956 58.380 0.576 RESID 447 (L): CB 42.493 42.493 41.267 1.226 RESID 447 (L): H 8.552 8.552 7.453 1.099 RESID 448 (V): N 108.313 108.313 118.314 -10.001 RESID 448 (V): HA 4.039 4.039 3.677 0.362 RESID 448 (V): C 177.323 177.323 177.001 0.322 RESID 448 (V): CA 64.562 64.562 66.110 -1.548 RESID 448 (V): CB 30.055 30.055 31.749 -1.694 RESID 448 (V): H 7.695 7.695 7.511 0.184 RESID 449 (A): N 124.683 124.683 121.648 3.035 RESID 449 (A): HA 4.246 4.246 4.004 0.242 RESID 449 (A): C 181.275 181.275 179.898 1.377 RESID 449 (A): CA 55.054 55.054 55.293 -0.239 RESID 449 (A): CB 18.528 18.528 18.100 0.428 RESID 449 (A): H 7.421 7.421 7.506 -0.085 RESID 450 (K): N 118.092 118.092 118.414 -0.322 RESID 450 (K): HA 4.170 4.170 4.231 -0.061 RESID 450 (K): C 180.083 180.083 179.455 0.628 RESID 450 (K): CA 58.219 58.219 58.941 -0.722 RESID 450 (K): CB 31.697 31.697 32.632 -0.935 RESID 450 (K): H 8.806 8.806 7.999 0.807 RESID 451 (G): N 108.217 108.217 108.392 -0.175 RESID 451 (G): C 173.724 173.724 176.017 -2.293 RESID 451 (G): CA 47.965 47.965 47.679 0.286 RESID 451 (G): H 8.816 8.816 8.731 0.085 RESID 452 (R): N 122.310 122.310 120.702 1.608 RESID 452 (R): HA 4.100 4.100 3.952 0.148 RESID 452 (R): C 178.908 178.908 177.893 1.015 RESID 452 (R): CA 60.504 60.504 59.386 1.118 RESID 452 (R): CB 30.208 30.208 29.549 0.659 RESID 452 (R): H 8.190 8.190 8.058 0.132 RESID 453 (E): N 119.749 119.749 119.130 0.619 RESID 453 (E): HA 4.076 4.076 4.157 -0.081 RESID 453 (E): C 178.638 178.638 178.734 -0.096 RESID 453 (E): CA 58.999 58.999 58.707 0.292 RESID 453 (E): CB 30.188 30.188 29.855 0.333 RESID 453 (E): H 7.872 7.872 7.443 0.429 RESID 454 (L): N 119.235 119.235 118.872 0.363 RESID 454 (L): HA 4.157 4.157 4.109 0.048 RESID 454 (L): C 178.446 178.446 178.883 -0.437 RESID 454 (L): CA 57.868 57.868 57.845 0.023 RESID 454 (L): CB 43.001 43.001 42.530 0.471 RESID 454 (L): H 8.275 8.275 8.498 -0.223 RESID 455 (L): N 112.983 112.983 115.332 -2.349 RESID 455 (L): HA 4.406 4.406 4.427 -0.021 RESID 455 (L): C 177.047 177.047 176.951 0.096 RESID 455 (L): CA 54.730 54.730 55.557 -0.827 RESID 455 (L): CB 43.848 43.848 42.446 1.402 RESID 455 (L): H 7.393 7.393 8.326 -0.933 RESID 456 (A): N 124.090 124.090 117.469 6.621 RESID 456 (A): HA 4.239 4.239 4.021 0.218 RESID 456 (A): C 177.010 177.010 177.141 -0.131 RESID 456 (A): CA 52.955 52.955 52.696 0.259 RESID 456 (A): CB 16.479 16.479 16.424 0.055 RESID 456 (A): H 8.567 8.567 7.637 0.930 RESID 457 (C): N 111.388 111.388 116.921 -5.533 RESID 457 (C): HA 5.658 5.658 4.406 1.252 RESID 457 (C): C 173.094 173.094 174.263 -1.169 RESID 457 (C): CA 54.770 54.770 57.968 -3.198 RESID 457 (C): CB 29.803 29.803 29.150 0.653 RESID 457 (C): H 6.942 6.942 7.822 -0.880 RESID 458 (D): N 117.058 117.058 119.153 -2.095 RESID 458 (D): HA 4.808 4.808 4.707 0.101 RESID 458 (D): C 175.313 175.313 175.389 -0.076 RESID 458 (D): CA 57.780 57.780 54.719 3.061 RESID 458 (D): CB 42.699 42.699 42.617 0.083 RESID 458 (D): H 7.157 7.157 8.447 -1.290 RESID 459 (R): N 117.570 117.570 117.309 0.261 RESID 459 (R): HA 5.396 5.396 4.590 0.806 RESID 459 (R): C 174.465 174.465 173.590 0.875 RESID 459 (R): CA 55.628 55.628 55.501 0.127 RESID 459 (R): CB 35.127 35.127 33.693 1.434 RESID 459 (R): H 7.946 7.946 7.578 0.368 RESID 460 (V): N 126.878 126.878 122.800 4.078 RESID 460 (V): HA 5.410 5.410 4.503 0.907 RESID 460 (V): C 174.698 174.698 173.336 1.362 RESID 460 (V): CA 61.229 61.229 60.791 0.438 RESID 460 (V): CB 35.335 35.335 36.269 -0.934 RESID 460 (V): H 9.200 9.200 8.220 0.980 RESID 461 (I): N 120.070 120.070 121.257 -1.187 RESID 461 (I): HA 5.198 5.198 4.747 0.451 RESID 461 (I): C 174.647 174.647 173.371 1.276 RESID 461 (I): CA 59.112 59.112 59.775 -0.663 RESID 461 (I): CB 42.959 42.959 42.064 0.895 RESID 461 (I): H 9.247 9.247 8.460 0.787 RESID 462 (V): N 118.676 118.676 121.338 -2.662 RESID 462 (V): HA 4.668 4.668 4.508 0.160 RESID 462 (V): C 173.970 173.970 174.763 -0.793 RESID 462 (V): CA 61.528 61.528 61.355 0.173 RESID 462 (V): CB 33.865 33.865 33.827 0.038 RESID 462 (V): H 7.400 7.400 8.370 -0.970 RESID 463 (Y): N 131.551 131.551 124.966 6.585 RESID 463 (Y): HA 4.937 4.937 5.551 -0.614 RESID 463 (Y): C 173.196 173.196 172.573 0.623 RESID 463 (Y): CA 55.589 55.589 55.269 0.320 RESID 463 (Y): CB 41.849 41.849 41.836 0.014 RESID 463 (Y): H 8.782 8.782 8.084 0.698 RESID 464 (A): N 127.436 127.436 122.484 4.952 RESID 464 (A): HA 4.418 4.418 3.973 0.445 RESID 464 (A): C 175.095 175.095 174.495 0.600 RESID 464 (A): CA 50.422 50.422 49.413 1.010 RESID 464 (A): CB 22.676 22.676 22.166 0.510 RESID 464 (A): H 8.295 8.295 7.868 0.427 RESID 465 (F): N 116.385 116.385 117.634 -1.249 RESID 465 (F): HA 4.434 4.434 5.064 -0.630 RESID 465 (F): C 176.189 176.189 175.298 0.891 RESID 465 (F): CA 56.771 56.771 56.329 0.442 RESID 465 (F): CB 42.082 42.082 38.197 3.885 RESID 465 (F): H 7.426 7.426 7.103 0.323 RESID 466 (D): N 121.980 121.980 124.337 -2.357 RESID 466 (D): HA 4.765 4.765 4.410 0.355 RESID 466 (D): C 178.212 178.212 177.475 0.737 RESID 466 (D): CA 52.007 52.007 53.375 -1.368 RESID 466 (D): CB 41.201 41.201 42.234 -1.033 RESID 466 (D): H 8.012 8.012 7.818 0.194 RESID 467 (D): N 116.915 116.915 118.956 -2.041 RESID 467 (D): HA 4.146 4.146 4.368 -0.222 RESID 467 (D): C 176.189 176.189 175.046 1.143 RESID 467 (D): CA 56.172 56.172 55.159 1.013 RESID 467 (D): CB 40.189 40.189 40.178 0.011 RESID 467 (D): H 8.335 8.335 8.597 -0.262 RESID 468 (N): N 116.918 116.918 115.838 1.080 RESID 468 (N): HA 4.689 4.689 4.266 0.423 RESID 468 (N): C 174.068 174.068 174.649 -0.581 RESID 468 (N): CA 52.711 52.711 52.269 0.442 RESID 468 (N): CB 39.418 39.418 39.057 0.361 RESID 468 (N): H 8.237 8.237 7.728 0.509 RESID 469 (Y): N 113.180 113.180 114.379 -1.199 RESID 469 (Y): HA 3.614 3.614 4.159 -0.545 RESID 469 (Y): C 173.766 173.766 174.324 -0.558 RESID 469 (Y): CA 60.636 60.636 58.435 2.201 RESID 469 (Y): CB 34.697 34.697 35.076 -0.379 RESID 469 (Y): H 7.975 7.975 7.215 0.760 RESID 470 (V): N 120.871 120.871 118.304 2.567 RESID 470 (V): HA 4.100 4.100 4.303 -0.203 RESID 470 (V): CA 63.555 63.555 61.373 2.182 RESID 470 (V): CB 31.054 31.054 33.023 -1.969 RESID 470 (V): H 8.354 8.354 7.268 1.086 RESID 474 (V): HA 4.288 4.288 3.598 0.690 RESID 474 (V): C 175.489 175.489 175.780 -0.291 RESID 474 (V): CA 61.669 61.669 64.407 -2.738 RESID 474 (V): CB 32.382 32.382 31.741 0.640 RESID 475 (A): N 118.920 118.920 117.794 1.126 RESID 475 (A): HA 4.552 4.552 4.582 -0.030 RESID 475 (A): C 174.363 174.363 174.756 -0.393 RESID 475 (A): CA 52.023 52.023 51.385 0.638 RESID 475 (A): CB 23.339 23.339 21.995 1.344 RESID 475 (A): H 7.321 7.321 7.259 0.062 RESID 476 (E): N 121.933 121.933 121.778 0.155 RESID 476 (E): HA 5.128 5.128 4.765 0.363 RESID 476 (E): C 173.921 173.921 175.127 -1.206 RESID 476 (E): CA 55.372 55.372 55.395 -0.023 RESID 476 (E): CB 35.144 35.144 33.570 1.574 RESID 476 (E): H 8.969 8.969 8.887 0.082 RESID 477 (S): N 121.397 121.397 122.004 -0.607 RESID 477 (S): HA 4.855 4.855 4.989 -0.134 RESID 477 (S): C 173.315 173.315 172.781 0.534 RESID 477 (S): CA 56.600 56.600 57.136 -0.536 RESID 477 (S): CB 64.022 64.022 64.983 -0.961 RESID 477 (S): H 9.069 9.069 8.483 0.586 RESID 478 (V): N 128.194 128.194 121.455 6.739 RESID 478 (V): HA 5.287 5.287 4.499 0.788 RESID 478 (V): C 173.093 173.093 174.964 -1.871 RESID 478 (V): CA 58.849 58.849 59.642 -0.793 RESID 478 (V): CB 35.764 35.764 34.486 1.278 RESID 478 (V): H 9.081 9.081 8.323 0.758 RESID 479 (A): N 129.566 129.566 129.486 0.080 RESID 479 (A): HA 4.358 4.358 4.310 0.048 RESID 479 (A): C 176.760 176.760 177.560 -0.800 RESID 479 (A): CA 52.215 52.215 52.322 -0.107 RESID 479 (A): CB 20.082 20.082 19.675 0.407 RESID 479 (A): H 8.688 8.688 8.302 0.386 RESID 480 (E): N 120.391 120.391 120.330 0.061 RESID 480 (E): HA 4.011 4.011 4.162 -0.151 RESID 480 (E): C 177.201 177.201 177.536 -0.335 RESID 480 (E): CA 58.178 58.178 58.520 -0.342 RESID 480 (E): CB 29.829 29.829 29.515 0.314 RESID 480 (E): H 8.531 8.531 8.603 -0.072 RESID 481 (G): N 110.913 110.913 110.173 0.740 RESID 481 (G): C 174.000 174.000 174.255 -0.255 RESID 481 (G): CA 44.644 44.644 44.245 0.399 RESID 481 (G): H 8.557 8.557 8.671 -0.114 RESID 482 (W): N 119.571 119.571 122.520 -2.949 RESID 482 (W): HA 5.200 5.200 5.031 0.169 RESID 482 (W): CA 53.641 53.641 54.313 -0.672 RESID 482 (W): CB 29.556 29.556 29.522 0.034 RESID 482 (W): H 7.066 7.066 7.226 -0.160 RESID 484 (Q): CB 28.700 28.700 28.767 -0.067 RESID 485 (A): HA 4.021 4.021 4.191 -0.170 RESID 485 (A): C 180.181 180.181 179.137 1.044 RESID 485 (A): CA 55.328 55.328 54.278 1.050 RESID 485 (A): CB 18.537 18.537 18.771 -0.234 RESID 486 (R): N 114.901 114.901 119.382 -4.481 RESID 486 (R): HA 4.104 4.104 4.044 0.060 RESID 486 (R): C 176.165 176.165 177.148 -0.983 RESID 486 (R): CA 58.068 58.068 58.726 -0.658 RESID 486 (R): CB 29.624 29.624 29.750 -0.126 RESID 486 (R): H 8.998 8.998 8.382 0.616 RESID 487 (D): N 117.227 117.227 117.082 0.145 RESID 487 (D): HA 4.724 4.724 4.580 0.144 RESID 487 (D): C 175.859 175.859 175.741 0.118 RESID 487 (D): CA 54.873 54.873 55.373 -0.500 RESID 487 (D): CB 41.415 41.415 41.428 -0.013 RESID 487 (D): H 7.424 7.424 7.954 -0.530 RESID 488 (Q): N 117.558 117.558 118.463 -0.905 RESID 488 (Q): HA 4.471 4.471 4.462 0.009 RESID 488 (Q): C 175.010 175.010 174.819 0.191 RESID 488 (Q): CA 54.037 54.037 55.084 -1.047 RESID 488 (Q): CB 29.989 29.989 30.064 -0.075 RESID 488 (Q): H 7.548 7.548 8.046 -0.498 RESID 489 (V): N 122.991 122.991 122.549 0.442 RESID 489 (V): HA 4.102 4.102 4.344 -0.242 RESID 489 (V): C 175.471 175.471 175.810 -0.339 RESID 489 (V): CA 62.947 62.947 60.494 2.453 RESID 489 (V): CB 31.473 31.473 34.301 -2.828 RESID 489 (V): H 8.426 8.426 8.401 0.025 RESID 490 (I): N 128.401 128.401 125.652 2.749 RESID 490 (I): HA 4.310 4.310 4.114 0.196 RESID 490 (I): H 8.474 8.474 8.331 0.143 RESID 491 (E): HA 4.361 4.361 4.184 0.177 RESID 491 (E): C 174.175 174.175 176.459 -2.284 RESID 491 (E): CA 54.874 54.874 57.822 -2.948 RESID 491 (E): CB 31.063 31.063 29.799 1.264 RESID 492 (D): N 117.270 117.270 119.972 -2.702 RESID 492 (D): HA 4.730 4.730 4.609 0.121 RESID 492 (D): CA 52.914 52.914 51.965 0.949 RESID 492 (D): CB 44.223 44.223 41.149 3.074 RESID 492 (D): H 6.870 6.870 8.203 -1.333 RESID 493 (P): C 178.700 178.700 177.577 1.123 RESID 493 (P): CA 63.429 63.429 62.370 1.060 RESID 493 (P): CB 32.064 32.064 32.778 -0.714 RESID 494 (C): N 121.800 121.800 124.245 -2.445 RESID 494 (C): H 8.010 8.010 9.043 -1.033 RESID 495 (F): CB 36.800 36.800 39.150 -2.350 RESID 500 (V): C 177.132 177.132 178.256 -1.124 RESID 501 (E): N 117.783 117.783 118.317 -0.534 RESID 501 (E): C 178.329 178.329 178.544 -0.215 RESID 501 (E): H 8.169 8.169 7.809 0.360 RESID 502 (A): N 120.877 120.877 122.244 -1.367 RESID 502 (A): HA 3.976 3.976 3.982 -0.006 RESID 502 (A): C 181.216 181.216 179.731 1.485 RESID 502 (A): CA 55.113 55.113 54.750 0.363 RESID 502 (A): CB 17.660 17.660 18.099 -0.440 RESID 502 (A): H 7.982 7.982 8.023 -0.041 RESID 503 (Y): N 116.217 116.217 116.656 -0.439 RESID 503 (Y): HA 4.440 4.440 4.488 -0.048 RESID 503 (Y): C 178.488 178.488 178.952 -0.464 RESID 503 (Y): CA 62.517 62.517 59.639 2.878 RESID 503 (Y): CB 38.834 38.834 37.889 0.945 RESID 503 (Y): H 7.310 7.310 7.408 -0.098 RESID 504 (R): N 122.384 122.384 120.506 1.878 RESID 504 (R): HA 3.748 3.748 4.042 -0.294 RESID 504 (R): C 177.207 177.207 176.915 0.292 RESID 504 (R): CA 59.734 59.734 59.027 0.707 RESID 504 (R): CB 30.200 30.200 30.046 0.154 RESID 504 (R): H 8.424 8.424 7.579 0.845 RESID 505 (Q): N 112.682 112.682 114.715 -2.033 RESID 505 (Q): HA 4.220 4.220 4.476 -0.256 RESID 505 (Q): C 176.342 176.342 176.330 0.012 RESID 505 (Q): CA 55.587 55.587 55.299 0.288 RESID 505 (Q): CB 28.591 28.591 29.553 -0.962 RESID 505 (Q): H 7.436 7.436 7.625 -0.189 RESID 506 (G): N 107.068 107.068 109.734 -2.666 RESID 506 (G): C 174.202 174.202 173.883 0.319 RESID 506 (G): CA 45.499 45.499 45.013 0.486 RESID 506 (G): H 7.910 7.910 8.070 -0.160 RESID 507 (R): N 123.044 123.044 120.219 2.825 RESID 507 (R): HA 3.857 3.857 4.309 -0.452 RESID 507 (R): C 172.375 172.375 175.722 -3.347 RESID 507 (R): CA 57.969 57.969 56.274 1.695 RESID 507 (R): CB 30.269 30.269 31.580 -1.311 RESID 507 (R): H 7.934 7.934 7.862 0.072 RESID 508 (I): N 120.600 120.600 122.892 -2.292 RESID 508 (I): HA 4.819 4.819 4.273 0.546 RESID 508 (I): C 177.238 177.238 174.967 2.271 RESID 508 (I): CA 59.801 59.801 60.690 -0.889 RESID 508 (I): CB 41.877 41.877 38.991 2.886 RESID 508 (I): H 7.572 7.572 8.277 -0.705 RESID 509 (Q): N 127.676 127.676 128.910 -1.234 RESID 509 (Q): HA 4.761 4.761 4.667 0.094 RESID 509 (Q): C 172.804 172.804 173.532 -0.728 RESID 509 (Q): CA 54.158 54.158 54.564 -0.406 RESID 509 (Q): CB 31.078 31.078 31.030 0.048 RESID 509 (Q): H 8.894 8.894 8.416 0.478 RESID 510 (A): N 132.910 132.910 130.183 2.727 RESID 510 (A): HA 4.912 4.912 4.751 0.161 RESID 510 (A): C 175.581 175.581 176.426 -0.845 RESID 510 (A): CA 51.180 51.180 51.288 -0.108 RESID 510 (A): CB 19.939 19.939 20.822 -0.883 RESID 510 (A): H 9.110 9.110 8.675 0.435 RESID 511 (T): N 123.543 123.543 122.195 1.348 RESID 511 (T): HA 4.636 4.636 4.780 -0.144 RESID 511 (T): C 174.690 174.690 175.562 -0.872 RESID 511 (T): CA 61.883 61.883 61.810 0.073 RESID 511 (T): CB 69.826 69.826 69.379 0.446 RESID 511 (T): H 9.525 9.525 8.280 1.245 RESID 512 (T): N 129.502 129.502 115.312 14.190 RESID 512 (T): HA 4.524 4.524 3.923 0.601 RESID 512 (T): C 172.791 172.791 173.631 -0.840 RESID 512 (T): CA 63.974 63.974 64.774 -0.800 RESID 512 (T): CB 69.199 69.199 69.095 0.104 RESID 512 (T): H 9.024 9.024 8.743 0.281 RESID 513 (D): N 113.203 113.203 116.601 -3.398 RESID 513 (D): HA 4.891 4.891 4.807 0.084 RESID 513 (D): C 179.282 179.282 175.653 3.629 RESID 513 (D): CA 51.637 51.637 53.208 -1.571 RESID 513 (D): CB 42.591 42.591 42.084 0.507 RESID 513 (D): H 7.263 7.263 7.729 -0.466 RESID 514 (I): N 122.554 122.554 120.497 2.057 RESID 514 (I): HA 3.595 3.595 3.873 -0.278 RESID 514 (I): C 175.984 175.984 176.677 -0.693 RESID 514 (I): CA 64.552 64.552 63.362 1.190 RESID 514 (I): CB 37.796 37.796 37.696 0.100 RESID 514 (I): H 9.465 9.465 8.708 0.757 RESID 515 (F): N 117.573 117.573 117.622 -0.049 RESID 515 (F): HA 4.399 4.399 4.248 0.151 RESID 515 (F): C 176.347 176.347 176.154 0.193 RESID 515 (F): CA 59.346 59.346 60.003 -0.657 RESID 515 (F): CB 37.709 37.709 38.699 -0.990 RESID 515 (F): H 7.804 7.804 8.365 -0.561 RESID 516 (K): N 118.690 118.690 117.166 1.524 RESID 516 (K): HA 4.692 4.692 4.432 0.260 RESID 516 (K): C 175.821 175.821 175.647 0.174 RESID 516 (K): CA 54.851 54.851 55.451 -0.600 RESID 516 (K): CB 33.855 33.855 31.800 2.055 RESID 516 (K): H 7.559 7.559 7.668 -0.109 RESID 517 (A): N 121.471 121.471 121.804 -0.333 RESID 517 (A): HA 4.530 4.530 4.497 0.033 RESID 517 (A): CA 52.124 52.124 51.822 0.302 RESID 517 (A): CB 20.974 20.974 20.061 0.912 RESID 517 (A): H 7.219 7.219 7.210 0.009 RESID 518 (G): C 175.423 175.423 174.595 0.828 RESID 518 (G): CA 46.692 46.692 45.059 1.633 RESID 519 (L): N 119.857 119.857 118.517 1.340 RESID 519 (L): HA 4.348 4.348 4.199 0.149 RESID 519 (L): C 177.704 177.704 177.307 0.397 RESID 519 (L): CA 54.535 54.535 56.142 -1.607 RESID 519 (L): CB 41.174 41.174 42.148 -0.974 RESID 519 (L): H 8.531 8.531 7.929 0.602 RESID 520 (T): N 113.386 113.386 109.478 3.908 RESID 520 (T): HA 4.260 4.260 4.035 0.225 RESID 520 (T): CA 61.653 61.653 63.765 -2.112 RESID 520 (T): CB 71.260 71.260 67.641 3.619 RESID 520 (T): H 9.352 9.352 8.437 0.915 RESID 522 (C): HA 4.385 4.385 4.472 -0.087 RESID 522 (C): C 175.903 175.903 174.433 1.470 RESID 522 (C): CA 58.664 58.664 58.186 0.478 RESID 522 (C): CB 31.785 31.785 26.323 5.462 RESID 523 (H): N 125.416 125.416 120.392 5.024 RESID 523 (H): HA 4.430 4.430 4.386 0.044 RESID 523 (H): C 178.292 178.292 176.340 1.952 RESID 523 (H): CA 55.874 55.874 56.251 -0.377 RESID 523 (H): CB 33.792 33.792 30.636 3.156 RESID 523 (H): H 7.210 7.210 7.773 -0.563 RESID 524 (L): N 120.382 120.382 120.598 -0.216 RESID 524 (L): HA 3.447 3.447 3.581 -0.134 RESID 524 (L): C 179.772 179.772 178.226 1.546 RESID 524 (L): CA 58.643 58.643 58.565 0.078 RESID 524 (L): CB 41.395 41.395 41.196 0.199 RESID 524 (L): H 8.407 8.407 8.594 -0.187 RESID 525 (N): N 115.617 115.617 117.167 -1.550 RESID 525 (N): HA 4.474 4.474 4.420 0.054 RESID 525 (N): C 176.493 176.493 176.583 -0.090 RESID 525 (N): CA 55.154 55.154 55.762 -0.608 RESID 525 (N): CB 38.056 38.056 38.182 -0.126 RESID 525 (N): H 8.540 8.540 8.276 0.264 RESID 526 (Q): N 116.828 116.828 114.861 1.967 RESID 526 (Q): HA 4.004 4.004 4.386 -0.382 RESID 526 (Q): C 175.549 175.549 176.690 -1.141 RESID 526 (Q): CA 57.483 57.483 56.789 0.694 RESID 526 (Q): CB 29.433 29.433 30.019 -0.586 RESID 526 (Q): H 7.492 7.492 7.894 -0.402 RESID 527 (L): N 115.200 115.200 119.992 -4.792 RESID 527 (L): HA 4.064 4.064 4.404 -0.340 RESID 527 (L): C 178.808 178.808 177.773 1.035 RESID 527 (L): CA 55.460 55.460 56.165 -0.705 RESID 527 (L): CB 43.643 43.643 42.726 0.917 RESID 527 (L): H 6.803 6.803 8.234 -1.431 RESID 528 (R): N 121.174 121.174 120.504 0.670 RESID 528 (R): HA 4.230 4.230 4.422 -0.192 RESID 528 (R): CA 61.240 61.240 59.781 1.459 RESID 528 (R): CB 28.670 28.670 27.801 0.869 RESID 528 (R): H 8.763 8.763 8.507 0.256 RESID 529 (P): HA 4.397 4.397 4.272 0.125 RESID 529 (P): C 176.672 176.672 177.670 -0.998 RESID 529 (P): CA 65.693 65.693 65.221 0.472 RESID 529 (P): CB 30.983 30.983 31.234 -0.251 RESID 530 (L): N 112.952 112.952 115.532 -2.580 RESID 530 (L): HA 4.198 4.198 4.201 -0.003 RESID 530 (L): C 176.746 176.746 176.634 0.112 RESID 530 (L): CA 53.564 53.564 54.951 -1.387 RESID 530 (L): CB 42.143 42.143 41.758 0.385 RESID 530 (L): H 6.762 6.762 7.889 -1.127 RESID 531 (K): N 114.491 114.491 113.600 0.891 RESID 531 (K): HA 3.921 3.921 3.984 -0.063 RESID 531 (K): C 173.427 173.427 175.707 -2.280 RESID 531 (K): CA 56.732 56.732 56.813 -0.081 RESID 531 (K): CB 28.329 28.329 29.789 -1.460 RESID 531 (K): H 8.319 8.319 7.773 0.546 RESID 532 (V): N 114.641 114.641 113.672 0.969 RESID 532 (V): HA 2.631 2.631 3.969 -1.338 RESID 532 (V): C 174.660 174.660 175.569 -0.909 RESID 532 (V): CA 65.644 65.644 62.563 3.081 RESID 532 (V): CB 32.120 32.120 31.107 1.013 RESID 532 (V): H 6.295 6.295 7.211 -0.916 RESID 533 (R): N 120.970 120.970 125.343 -4.373 RESID 533 (R): HA 4.473 4.473 4.379 0.094 RESID 533 (R): C 173.734 173.734 175.608 -1.874 RESID 533 (R): CA 55.062 55.062 56.922 -1.861 RESID 533 (R): CB 30.163 30.163 31.188 -1.025 RESID 533 (R): H 8.446 8.446 7.997 0.449 RESID 534 (A): N 123.443 123.443 119.622 3.821 RESID 534 (A): HA 4.842 4.842 4.772 0.070 RESID 534 (A): C 176.821 176.821 175.483 1.338 RESID 534 (A): CA 51.093 51.093 50.580 0.513 RESID 534 (A): CB 24.474 24.474 22.185 2.289 RESID 534 (A): H 8.477 8.477 7.389 1.088 RESID 535 (N): N 121.981 121.981 121.138 0.843 RESID 535 (N): HA 5.709 5.709 5.105 0.604 RESID 535 (N): C 171.453 171.453 173.274 -1.821 RESID 535 (N): CA 52.188 52.188 52.670 -0.482 RESID 535 (N): CB 44.081 44.081 42.070 2.011 RESID 535 (N): H 8.910 8.910 8.570 0.340 RESID 536 (L): N 132.341 132.341 127.155 5.186 RESID 536 (L): HA 5.104 5.104 4.281 0.823 RESID 536 (L): C 173.245 173.245 173.716 -0.471 RESID 536 (L): CA 53.812 53.812 53.450 0.362 RESID 536 (L): CB 41.977 41.977 44.697 -2.720 RESID 536 (L): H 9.242 9.242 7.450 1.792 RESID 537 (V): N 126.829 126.829 126.019 0.810 RESID 537 (V): HA 4.580 4.580 4.875 -0.295 RESID 537 (V): C 174.764 174.764 174.567 0.197 RESID 537 (V): CA 61.450 61.450 60.218 1.232 RESID 537 (V): CB 35.260 35.260 35.853 -0.593 RESID 537 (V): H 9.258 9.258 8.196 1.062 RESID 538 (V): N 120.280 120.280 118.314 1.966 RESID 538 (V): HA 5.240 5.240 4.792 0.448 RESID 538 (V): CA 56.785 56.785 58.398 -1.613 RESID 538 (V): CB 33.470 33.470 34.801 -1.331 RESID 538 (V): H 8.809 8.809 8.020 0.789 RESID 539 (P): HA 4.756 4.756 4.570 0.186 RESID 539 (P): C 175.826 175.826 175.692 0.134 RESID 539 (P): CA 62.754 62.754 62.893 -0.139 RESID 539 (P): CB 34.400 34.400 32.562 1.838 RESID 540 (M): N 118.724 118.724 124.521 -5.797 RESID 540 (M): HA 4.397 4.397 4.852 -0.455 RESID 540 (M): C 173.839 173.839 173.969 -0.130 RESID 540 (M): CA 55.758 55.758 54.928 0.830 RESID 540 (M): CB 34.217 34.217 34.912 -0.695 RESID 540 (M): H 8.360 8.360 8.035 0.325 RESID 541 (V): N 125.320 125.320 121.538 3.782 RESID 541 (V): HA 5.100 5.100 5.374 -0.274 RESID 541 (V): C 174.569 174.569 173.315 1.254 RESID 541 (V): CA 60.526 60.526 59.203 1.323 RESID 541 (V): CB 34.461 34.461 35.255 -0.794 RESID 541 (V): H 8.383 8.383 8.296 0.087 RESID 542 (I): N 125.677 125.677 121.951 3.726 RESID 542 (I): HA 4.256 4.256 4.339 -0.083 RESID 542 (I): C 175.815 175.815 175.062 0.753 RESID 542 (I): CA 60.441 60.441 60.432 0.009 RESID 542 (I): CB 41.219 41.219 40.889 0.331 RESID 542 (I): H 8.470 8.470 9.016 -0.546 RESID 543 (D): N 130.204 130.204 126.492 3.712 RESID 543 (D): HA 4.150 4.150 4.412 -0.262 RESID 543 (D): CA 56.014 56.014 55.507 0.507 RESID 543 (D): CB 39.515 39.515 40.012 -0.497 RESID 543 (D): H 9.650 9.650 8.869 0.781 RESID 544 (D): HA 4.180 4.180 4.263 -0.083 RESID 544 (D): C 174.473 174.473 175.523 -1.050 RESID 544 (D): CA 55.500 55.500 55.420 0.080 RESID 544 (D): CB 40.941 40.941 39.849 1.092 RESID 545 (Q): N 117.251 117.251 117.143 0.108 RESID 545 (Q): CA 53.533 53.533 54.385 -0.852 RESID 545 (Q): H 7.868 7.868 7.530 0.338 RESID 546 (L): C 174.500 174.500 175.509 -1.009 RESID 547 (F): N 130.200 130.200 127.687 2.513 RESID 547 (F): HA 4.650 4.650 4.804 -0.154 RESID 547 (F): C 176.033 176.033 174.463 1.570 RESID 547 (F): CA 59.700 59.700 58.497 1.203 RESID 547 (F): CB 40.800 40.800 42.385 -1.585 RESID 547 (F): H 9.120 9.120 8.439 0.681 RESID 548 (G): N 102.705 102.705 104.025 -1.320 RESID 548 (G): C 169.494 169.494 171.415 -1.921 RESID 548 (G): CA 46.008 46.008 45.103 0.905 RESID 548 (G): H 7.939 7.939 7.530 0.409 RESID 549 (L): N 118.437 118.437 118.726 -0.289 RESID 549 (L): HA 4.870 4.870 4.861 0.009 RESID 549 (L): C 173.746 173.746 175.031 -1.285 RESID 549 (L): CA 53.108 53.108 54.593 -1.485 RESID 549 (L): CB 44.752 44.752 46.936 -2.184 RESID 549 (L): H 9.279 9.279 7.352 1.927 RESID 550 (L): N 127.359 127.359 122.907 4.452 RESID 550 (L): HA 4.881 4.881 4.746 0.135 RESID 550 (L): C 174.669 174.669 175.539 -0.870 RESID 550 (L): CA 54.216 54.216 54.370 -0.153 RESID 550 (L): CB 42.954 42.954 43.747 -0.793 RESID 550 (L): H 9.068 9.068 7.944 1.124 RESID 551 (I): N 126.177 126.177 123.434 2.743 RESID 551 (I): HA 5.234 5.234 5.135 0.099 RESID 551 (I): C 173.709 173.709 174.078 -0.369 RESID 551 (I): CA 59.720 59.720 59.228 0.492 RESID 551 (I): CB 42.210 42.210 41.151 1.059 RESID 551 (I): H 8.584 8.584 7.910 0.674 RESID 552 (A): N 129.345 129.345 128.099 1.246 RESID 552 (A): HA 5.194 5.194 4.638 0.556 RESID 552 (A): C 175.549 175.549 175.333 0.216 RESID 552 (A): CA 49.380 49.380 50.436 -1.056 RESID 552 (A): CB 23.712 23.712 20.931 2.781 RESID 552 (A): H 9.709 9.709 7.965 1.744 RESID 553 (H): N 115.303 115.303 122.132 -6.829 RESID 553 (H): HA 6.162 6.162 5.172 0.990 RESID 553 (H): C 177.121 177.121 174.462 2.659 RESID 553 (H): CA 51.965 51.965 54.337 -2.372 RESID 553 (H): CB 36.593 36.593 31.978 4.615 RESID 553 (H): H 9.151 9.151 8.152 0.999 RESID 554 (Q): N 124.107 124.107 124.907 -0.800 RESID 554 (Q): HA 4.540 4.540 4.360 0.180 RESID 554 (Q): C 174.320 174.320 175.091 -0.771 RESID 554 (Q): CA 55.976 55.976 55.234 0.742 RESID 554 (Q): CB 30.828 30.828 29.797 1.030 RESID 554 (Q): H 8.647 8.647 8.930 -0.283 RESID 555 (A): N 136.582 136.582 129.154 7.428 RESID 555 (A): HA 4.617 4.617 4.414 0.203 RESID 555 (A): C 177.422 177.422 177.436 -0.014 RESID 555 (A): CA 52.406 52.406 52.880 -0.474 RESID 555 (A): CB 19.553 19.553 18.158 1.395 RESID 555 (A): H 11.550 11.550 8.512 3.038 RESID 556 (S): N 111.945 111.945 111.719 0.226 RESID 556 (S): HA 4.044 4.044 4.367 -0.323 RESID 556 (S): C 174.912 174.912 173.661 1.251 RESID 556 (S): CA 61.145 61.145 59.374 1.771 RESID 556 (S): CB 62.905 62.905 63.748 -0.843 RESID 556 (S): H 8.083 8.083 8.296 -0.213 RESID 557 (E): N 117.238 117.238 116.985 0.253 RESID 557 (E): CA 53.900 53.900 54.160 -0.260 RESID 557 (E): CB 30.171 30.171 30.062 0.109 RESID 557 (E): H 7.318 7.318 7.608 -0.290 RESID 558 (P): HA 4.194 4.194 4.399 -0.205 RESID 558 (P): C 174.855 174.855 175.582 -0.727 RESID 558 (P): CA 62.915 62.915 63.028 -0.113 RESID 558 (P): CB 32.862 32.862 32.173 0.688 RESID 559 (R): N 121.957 121.957 122.065 -0.108 RESID 559 (R): HA 3.945 3.945 4.344 -0.399 RESID 559 (R): C 171.134 171.134 174.638 -3.504 RESID 559 (R): CA 55.538 55.538 53.963 1.575 RESID 559 (R): CB 33.169 33.169 31.538 1.631 RESID 559 (R): H 7.836 7.836 7.975 -0.139 RESID 560 (Q): N 126.067 126.067 122.788 3.279 RESID 560 (Q): HA 4.372 4.372 3.622 0.750 RESID 560 (Q): C 175.848 175.848 175.074 0.774 RESID 560 (Q): CA 53.622 53.622 54.534 -0.912 RESID 560 (Q): CB 27.811 27.811 28.598 -0.787 RESID 560 (Q): H 8.332 8.332 8.231 0.101 RESID 561 (W): N 133.373 133.373 127.215 6.158 RESID 561 (W): HA 4.522 4.522 4.429 0.093 RESID 561 (W): C 176.141 176.141 175.708 0.433 RESID 561 (W): CA 56.337 56.337 56.841 -0.504 RESID 561 (W): CB 28.840 28.840 29.606 -0.766 RESID 561 (W): H 7.982 7.982 7.147 0.835 RESID 562 (Q): N 124.678 124.678 121.093 3.585 RESID 562 (Q): HA 4.454 4.454 4.491 -0.037 RESID 562 (Q): C 177.088 177.088 177.184 -0.096 RESID 562 (Q): CA 54.676 54.676 54.813 -0.137 RESID 562 (Q): CB 30.526 30.526 30.240 0.286 RESID 562 (Q): H 9.763 9.763 8.429 1.334 RESID 563 (E): N 124.545 124.545 126.628 -2.083 RESID 563 (E): HA 3.907 3.907 4.020 -0.113 RESID 563 (E): C 178.742 178.742 178.539 0.203 RESID 563 (E): CA 61.275 61.275 60.278 0.997 RESID 563 (E): CB 29.149 29.149 29.666 -0.517 RESID 563 (E): H 9.210 9.210 9.069 0.141 RESID 564 (I): N 115.275 115.275 118.239 -2.964 RESID 564 (I): HA 4.208 4.208 3.957 0.251 RESID 564 (I): C 177.462 177.462 177.882 -0.420 RESID 564 (I): CA 63.380 63.380 64.132 -0.752 RESID 564 (I): CB 37.828 37.828 37.120 0.709 RESID 564 (I): H 8.496 8.496 8.041 0.455 RESID 565 (E): N 121.174 121.174 121.290 -0.116 RESID 565 (E): HA 4.009 4.009 4.197 -0.188 RESID 565 (E): C 178.217 178.217 179.580 -1.363 RESID 565 (E): CA 58.713 58.713 59.551 -0.838 RESID 565 (E): CB 29.685 29.685 29.173 0.512 RESID 565 (E): H 6.668 6.668 8.382 -1.714 RESID 566 (I): N 119.747 119.747 120.299 -0.552 RESID 566 (I): HA 3.387 3.387 3.856 -0.469 RESID 566 (I): C 178.911 178.911 178.114 0.797 RESID 566 (I): CA 66.484 66.484 64.249 2.235 RESID 566 (I): CB 38.410 38.410 36.660 1.750 RESID 566 (I): H 8.165 8.165 8.768 -0.603 RESID 567 (D): N 120.827 120.827 120.485 0.342 RESID 567 (D): HA 4.373 4.373 4.358 0.015 RESID 567 (D): C 179.462 179.462 178.837 0.625 RESID 567 (D): CA 57.949 57.949 57.661 0.288 RESID 567 (D): CB 40.516 40.516 40.706 -0.190 RESID 567 (D): H 8.574 8.574 7.789 0.785 RESID 568 (Q): N 118.625 118.625 119.148 -0.523 RESID 568 (Q): HA 4.140 4.140 4.247 -0.107 RESID 568 (Q): C 179.204 179.204 178.791 0.413 RESID 568 (Q): CA 59.294 59.294 58.559 0.735 RESID 568 (Q): CB 29.558 29.558 28.944 0.615 RESID 568 (Q): H 8.321 8.321 8.200 0.121 RESID 569 (F): N 124.764 124.764 121.064 3.700 RESID 569 (F): HA 4.310 4.310 4.222 0.088 RESID 569 (F): C 177.387 177.387 177.153 0.234 RESID 569 (F): CA 61.106 61.106 60.666 0.440 RESID 569 (F): CB 40.452 40.452 39.237 1.214 RESID 569 (F): H 8.999 8.999 8.496 0.503 RESID 570 (S): N 113.882 113.882 115.228 -1.346 RESID 570 (S): HA 4.145 4.145 3.954 0.191 RESID 570 (S): C 177.181 177.181 176.978 0.203 RESID 570 (S): CA 61.933 61.933 61.773 0.160 RESID 570 (S): CB 63.049 63.049 62.334 0.715 RESID 570 (S): H 8.979 8.979 8.748 0.231 RESID 571 (E): N 123.710 123.710 121.972 1.738 RESID 571 (E): HA 4.146 4.146 3.966 0.180 RESID 571 (E): C 179.006 179.006 178.887 0.119 RESID 571 (E): CA 59.437 59.437 59.161 0.276 RESID 571 (E): CB 29.269 29.269 29.521 -0.252 RESID 571 (E): H 8.282 8.282 7.997 0.285 RESID 572 (L): N 123.115 123.115 120.625 2.490 RESID 572 (L): HA 4.030 4.030 3.959 0.071 RESID 572 (L): C 178.204 178.204 178.222 -0.018 RESID 572 (L): CA 58.186 58.186 57.983 0.203 RESID 572 (L): CB 41.303 41.303 41.654 -0.351 RESID 572 (L): H 7.722 7.722 7.425 0.297 RESID 573 (A): N 120.384 120.384 120.235 0.149 RESID 573 (A): HA 3.703 3.703 3.873 -0.170 RESID 573 (A): C 180.276 180.276 179.587 0.689 RESID 573 (A): CA 55.577 55.577 54.724 0.853 RESID 573 (A): CB 19.090 19.090 17.921 1.169 RESID 573 (A): H 7.701 7.701 7.278 0.423 RESID 574 (S): N 116.150 116.150 113.336 2.814 RESID 574 (S): HA 4.373 4.373 4.144 0.229 RESID 574 (S): C 177.259 177.259 176.480 0.779 RESID 574 (S): CA 61.851 61.851 60.945 0.906 RESID 574 (S): CB 62.460 62.460 62.865 -0.405 RESID 574 (S): H 8.679 8.679 8.087 0.592 RESID 575 (T): N 120.316 120.316 117.233 3.083 RESID 575 (T): HA 3.985 3.985 3.990 -0.005 RESID 575 (T): C 177.023 177.023 177.071 -0.048 RESID 575 (T): CA 66.859 66.859 66.428 0.431 RESID 575 (T): CB 68.370 68.370 68.552 -0.181 RESID 575 (T): H 8.685 8.685 7.895 0.790 RESID 576 (G): N 107.996 107.996 109.732 -1.736 RESID 576 (G): C 174.096 174.096 175.525 -1.429 RESID 576 (G): CA 47.730 47.730 47.182 0.548 RESID 576 (G): H 8.565 8.565 7.887 0.678 RESID 577 (S): N 118.026 118.026 118.277 -0.251 RESID 577 (S): HA 3.840 3.840 3.959 -0.119 RESID 577 (S): CA 63.146 63.146 61.398 1.748 RESID 577 (S): H 8.425 8.425 7.365 1.060 RESID 578 (L): HA 3.700 3.700 3.948 -0.248 RESID 578 (L): C 179.316 179.316 179.191 0.125 RESID 578 (L): CA 57.995 57.995 57.661 0.334 RESID 578 (L): CB 41.739 41.739 41.591 0.148 RESID 579 (V): N 122.330 122.330 118.606 3.724 RESID 579 (V): CB 31.123 31.123 31.688 -0.565 RESID 579 (V): H 8.773 8.773 7.178 1.595 RESID 584 (H): HA 4.332 4.332 4.205 0.127 RESID 584 (H): C 177.320 177.320 177.448 -0.128 RESID 584 (H): CA 59.034 59.034 60.633 -1.599 RESID 584 (H): CB 29.981 29.981 29.794 0.187 RESID 585 (F): N 118.557 118.557 117.079 1.478 RESID 585 (F): HA 4.316 4.316 4.261 0.055 RESID 585 (F): C 178.195 178.195 177.368 0.827 RESID 585 (F): CA 60.326 60.326 61.717 -1.391 RESID 585 (F): CB 38.773 38.773 39.018 -0.245 RESID 585 (F): H 8.065 8.065 7.855 0.210 RESID 586 (L): N 121.964 121.964 122.519 -0.555 RESID 586 (L): HA 4.060 4.060 4.133 -0.073 RESID 586 (L): C 178.863 178.863 178.966 -0.103 RESID 586 (L): CA 57.423 57.423 58.106 -0.683 RESID 586 (L): CB 42.042 42.042 41.753 0.289 RESID 586 (L): H 8.153 8.153 8.335 -0.182 RESID 587 (E): N 119.163 119.163 117.094 2.069 RESID 587 (E): HA 4.016 4.016 3.920 0.096 RESID 587 (E): C 178.330 178.330 179.341 -1.011 RESID 587 (E): CA 58.475 58.475 59.640 -1.165 RESID 587 (E): CB 29.825 29.825 28.912 0.913 RESID 587 (E): H 8.234 8.234 8.885 -0.651 RESID 588 (Q): N 118.390 118.390 118.108 0.282 RESID 588 (Q): HA 4.136 4.136 4.094 0.042 RESID 588 (Q): C 177.452 177.452 178.587 -1.135 RESID 588 (Q): CA 57.188 57.188 58.369 -1.181 RESID 588 (Q): CB 28.932 28.932 28.140 0.792 RESID 588 (Q): H 8.003 8.003 7.452 0.551 RESID 589 (T): N 115.070 115.070 114.878 0.192 RESID 589 (T): HA 4.136 4.136 3.934 0.202 RESID 589 (T): C 175.620 175.620 176.761 -1.141 RESID 589 (T): CA 63.840 63.840 66.221 -2.381 RESID 589 (T): CB 69.380 69.380 68.576 0.804 RESID 589 (T): H 7.957 7.957 8.582 -0.625 RESID 590 (I): N 122.655 122.655 121.615 1.040 RESID 590 (I): HA 3.926 3.926 3.922 0.004 RESID 590 (I): C 176.914 176.914 176.999 -0.085 RESID 590 (I): CA 62.663 62.663 64.222 -1.559 RESID 590 (I): CB 38.222 38.222 36.943 1.279 RESID 590 (I): H 7.985 7.985 8.226 -0.241 RESID 591 (A): N 125.105 125.105 120.549 4.556 RESID 591 (A): HA 4.181 4.181 4.106 0.075 RESID 591 (A): C 178.466 178.466 179.714 -1.248 RESID 591 (A): CA 53.502 53.502 54.388 -0.886 RESID 591 (A): CB 18.788 18.788 18.946 -0.158 RESID 591 (A): H 8.086 8.086 7.557 0.529 RESID 592 (S): N 113.591 113.591 113.138 0.453 RESID 592 (S): HA 4.298 4.298 4.266 0.032 RESID 592 (S): C 174.886 174.886 174.752 0.134 RESID 592 (S): CA 58.939 58.939 61.171 -2.232 RESID 592 (S): CB 63.738 63.738 63.844 -0.106 RESID 592 (S): H 7.957 7.957 7.695 0.262 N HA C CA CB H RESID 432 (V): -5.476 0.462 -2.116 -3.632 1.043 -0.638 RESID 433 (Q): 6.962 ----- ----- ----- 1.344 -0.036 RESID 435 (S): ----- -0.146 3.370 -0.057 0.317 ----- RESID 436 (E): -0.608 0.128 0.909 -1.343 0.655 0.138 RESID 437 (L): -0.140 -0.266 ----- 0.593 1.505 0.028 RESID 440 (R): ----- -0.733 -2.056 0.828 0.136 ----- RESID 441 (Q): -0.232 -0.413 -0.362 -0.072 -0.596 -0.639 RESID 442 (A): -3.161 0.070 1.881 -0.396 0.825 0.073 RESID 443 (I): 6.069 -0.223 -0.021 1.392 0.053 0.317 RESID 444 (F): -1.227 0.191 0.171 -2.511 -0.894 0.571 RESID 445 (E): -1.807 -0.129 0.109 -0.444 0.067 -0.359 RESID 446 (T): 1.084 -0.069 -0.416 0.752 -0.356 0.416 RESID 447 (L): 0.205 -0.011 0.905 0.576 1.226 1.099 RESID 448 (V): -10.001 0.362 0.322 -1.548 -1.694 0.184 RESID 449 (A): 3.035 0.242 1.377 -0.239 0.428 -0.085 RESID 450 (K): -0.322 -0.061 0.628 -0.722 -0.935 0.807 RESID 451 (G): -0.175 ----- -2.293 0.286 ----- 0.085 RESID 452 (R): 1.608 0.148 1.015 1.118 0.659 0.132 RESID 453 (E): 0.619 -0.081 -0.096 0.292 0.333 0.429 RESID 454 (L): 0.363 0.048 -0.437 0.023 0.471 -0.223 RESID 455 (L): -2.349 -0.021 0.096 -0.827 1.402 -0.933 RESID 456 (A): 6.621 0.218 -0.131 0.259 0.055 0.930 RESID 457 (C): -5.533 1.252 -1.169 -3.198 0.653 -0.880 RESID 458 (D): -2.095 0.101 -0.076 3.061 0.083 -1.290 RESID 459 (R): 0.261 0.806 0.875 0.127 1.434 0.368 RESID 460 (V): 4.078 0.907 1.362 0.438 -0.934 0.980 RESID 461 (I): -1.187 0.451 1.276 -0.663 0.895 0.787 RESID 462 (V): -2.662 0.160 -0.793 0.173 0.038 -0.970 RESID 463 (Y): 6.585 -0.614 0.623 0.320 0.014 0.698 RESID 464 (A): 4.952 0.445 0.600 1.010 0.510 0.427 RESID 465 (F): -1.249 -0.630 0.891 0.442 3.885 0.323 RESID 466 (D): -2.357 0.355 0.737 -1.368 -1.033 0.194 RESID 467 (D): -2.041 -0.222 1.143 1.013 0.011 -0.262 RESID 468 (N): 1.080 0.423 -0.581 0.442 0.361 0.509 RESID 469 (Y): -1.199 -0.545 -0.558 2.201 -0.379 0.760 RESID 470 (V): 2.567 -0.203 ----- 2.182 -1.969 1.086 RESID 474 (V): ----- 0.690 -0.291 -2.738 0.640 ----- RESID 475 (A): 1.126 -0.030 -0.393 0.638 1.344 0.062 RESID 476 (E): 0.155 0.363 -1.206 -0.023 1.574 0.082 RESID 477 (S): -0.607 -0.134 0.534 -0.536 -0.961 0.586 RESID 478 (V): 6.739 0.788 -1.871 -0.793 1.278 0.758 RESID 479 (A): 0.080 0.048 -0.800 -0.107 0.407 0.386 RESID 480 (E): 0.061 -0.151 -0.335 -0.342 0.314 -0.072 RESID 481 (G): 0.740 ----- -0.255 0.399 ----- -0.114 RESID 482 (W): -2.949 0.169 ----- -0.672 0.034 -0.160 RESID 484 (Q): ----- ----- ----- ----- -0.067 ----- RESID 485 (A): ----- -0.170 1.044 1.050 -0.234 ----- RESID 486 (R): -4.481 0.060 -0.983 -0.658 -0.126 0.616 RESID 487 (D): 0.145 0.144 0.118 -0.500 -0.013 -0.530 RESID 488 (Q): -0.905 0.009 0.191 -1.047 -0.075 -0.498 RESID 489 (V): 0.442 -0.242 -0.339 2.453 -2.828 0.025 RESID 490 (I): 2.749 0.196 ----- ----- ----- 0.143 RESID 491 (E): ----- 0.177 -2.284 -2.948 1.264 ----- RESID 492 (D): -2.702 0.121 ----- 0.949 3.074 -1.333 RESID 493 (P): ----- ----- 1.123 1.060 -0.714 ----- RESID 494 (C): -2.445 ----- ----- ----- ----- -1.033 RESID 495 (F): ----- ----- ----- ----- -2.350 ----- RESID 500 (V): ----- ----- -1.124 ----- ----- ----- RESID 501 (E): -0.534 ----- -0.215 ----- ----- 0.360 RESID 502 (A): -1.367 -0.006 1.485 0.363 -0.440 -0.041 RESID 503 (Y): -0.439 -0.048 -0.464 2.878 0.945 -0.098 RESID 504 (R): 1.878 -0.294 0.292 0.707 0.154 0.845 RESID 505 (Q): -2.033 -0.256 0.012 0.288 -0.962 -0.189 RESID 506 (G): -2.666 ----- 0.319 0.486 ----- -0.160 RESID 507 (R): 2.825 -0.452 -3.347 1.695 -1.311 0.072 RESID 508 (I): -2.292 0.546 2.271 -0.889 2.886 -0.705 RESID 509 (Q): -1.234 0.094 -0.728 -0.406 0.048 0.478 RESID 510 (A): 2.727 0.161 -0.845 -0.108 -0.883 0.435 RESID 511 (T): 1.348 -0.144 -0.872 0.073 0.446 1.245 RESID 512 (T): 14.190 0.601 -0.840 -0.800 0.104 0.281 RESID 513 (D): -3.398 0.084 3.629 -1.571 0.507 -0.466 RESID 514 (I): 2.057 -0.278 -0.693 1.190 0.100 0.757 RESID 515 (F): -0.049 0.151 0.193 -0.657 -0.990 -0.561 RESID 516 (K): 1.524 0.260 0.174 -0.600 2.055 -0.109 RESID 517 (A): -0.333 0.033 ----- 0.302 0.912 0.009 RESID 518 (G): ----- ----- 0.828 1.633 ----- ----- RESID 519 (L): 1.340 0.149 0.397 -1.607 -0.974 0.602 RESID 520 (T): 3.908 0.225 ----- -2.112 3.619 0.915 RESID 522 (C): ----- -0.087 1.470 0.478 5.462 ----- RESID 523 (H): 5.024 0.044 1.952 -0.377 3.156 -0.563 RESID 524 (L): -0.216 -0.134 1.546 0.078 0.199 -0.187 RESID 525 (N): -1.550 0.054 -0.090 -0.608 -0.126 0.264 RESID 526 (Q): 1.967 -0.382 -1.141 0.694 -0.586 -0.402 RESID 527 (L): -4.792 -0.340 1.035 -0.705 0.917 -1.431 RESID 528 (R): 0.670 -0.192 ----- 1.459 0.869 0.256 RESID 529 (P): ----- 0.125 -0.998 0.472 -0.251 ----- RESID 530 (L): -2.580 -0.003 0.112 -1.387 0.385 -1.127 RESID 531 (K): 0.891 -0.063 -2.280 -0.081 -1.460 0.546 RESID 532 (V): 0.969 -1.338 -0.909 3.081 1.013 -0.916 RESID 533 (R): -4.373 0.094 -1.874 -1.861 -1.025 0.449 RESID 534 (A): 3.821 0.070 1.338 0.513 2.289 1.088 RESID 535 (N): 0.843 0.604 -1.821 -0.482 2.011 0.340 RESID 536 (L): 5.186 0.823 -0.471 0.362 -2.720 1.792 RESID 537 (V): 0.810 -0.295 0.197 1.232 -0.593 1.062 RESID 538 (V): 1.966 0.448 ----- -1.613 -1.331 0.789 RESID 539 (P): ----- 0.186 0.134 -0.139 1.838 ----- RESID 540 (M): -5.797 -0.455 -0.130 0.830 -0.695 0.325 RESID 541 (V): 3.782 -0.274 1.254 1.323 -0.794 0.087 RESID 542 (I): 3.726 -0.083 0.753 0.009 0.331 -0.546 RESID 543 (D): 3.712 -0.262 ----- 0.507 -0.497 0.781 RESID 544 (D): ----- -0.083 -1.050 0.080 1.092 ----- RESID 545 (Q): 0.108 ----- ----- -0.852 ----- 0.338 RESID 546 (L): ----- ----- -1.009 ----- ----- ----- RESID 547 (F): 2.513 -0.154 1.570 1.203 -1.585 0.681 RESID 548 (G): -1.320 ----- -1.921 0.905 ----- 0.409 RESID 549 (L): -0.289 0.009 -1.285 -1.485 -2.184 1.927 RESID 550 (L): 4.452 0.135 -0.870 -0.153 -0.793 1.124 RESID 551 (I): 2.743 0.099 -0.369 0.492 1.059 0.674 RESID 552 (A): 1.246 0.556 0.216 -1.056 2.781 1.744 RESID 553 (H): -6.829 0.990 2.659 -2.372 4.615 0.999 RESID 554 (Q): -0.800 0.180 -0.771 0.742 1.030 -0.283 RESID 555 (A): 7.428 0.203 -0.014 -0.474 1.395 3.038 RESID 556 (S): 0.226 -0.323 1.251 1.771 -0.843 -0.213 RESID 557 (E): 0.253 ----- ----- -0.260 0.109 -0.290 RESID 558 (P): ----- -0.205 -0.727 -0.113 0.688 ----- RESID 559 (R): -0.108 -0.399 -3.504 1.575 1.631 -0.139 RESID 560 (Q): 3.279 0.750 0.774 -0.912 -0.787 0.101 RESID 561 (W): 6.158 0.093 0.433 -0.504 -0.766 0.835 RESID 562 (Q): 3.585 -0.037 -0.096 -0.137 0.286 1.334 RESID 563 (E): -2.083 -0.113 0.203 0.997 -0.517 0.141 RESID 564 (I): -2.964 0.251 -0.420 -0.752 0.709 0.455 RESID 565 (E): -0.116 -0.188 -1.363 -0.838 0.512 -1.714 RESID 566 (I): -0.552 -0.469 0.797 2.235 1.750 -0.603 RESID 567 (D): 0.342 0.015 0.625 0.288 -0.190 0.785 RESID 568 (Q): -0.523 -0.107 0.413 0.735 0.615 0.121 RESID 569 (F): 3.700 0.088 0.234 0.440 1.214 0.503 RESID 570 (S): -1.346 0.191 0.203 0.160 0.715 0.231 RESID 571 (E): 1.738 0.180 0.119 0.276 -0.252 0.285 RESID 572 (L): 2.490 0.071 -0.018 0.203 -0.351 0.297 RESID 573 (A): 0.149 -0.170 0.689 0.853 1.169 0.423 RESID 574 (S): 2.814 0.229 0.779 0.906 -0.405 0.592 RESID 575 (T): 3.083 -0.005 -0.048 0.431 -0.181 0.790 RESID 576 (G): -1.736 ----- -1.429 0.548 ----- 0.678 RESID 577 (S): -0.251 -0.119 ----- 1.748 ----- 1.060 RESID 578 (L): ----- -0.248 0.125 0.334 0.148 ----- RESID 579 (V): 3.724 ----- ----- ----- -0.565 1.595 RESID 584 (H): ----- 0.127 -0.128 -1.599 0.187 ----- RESID 585 (F): 1.478 0.055 0.827 -1.391 -0.245 0.210 RESID 586 (L): -0.555 -0.073 -0.103 -0.683 0.289 -0.182 RESID 587 (E): 2.069 0.096 -1.011 -1.165 0.913 -0.651 RESID 588 (Q): 0.282 0.042 -1.135 -1.181 0.792 0.551 RESID 589 (T): 0.192 0.202 -1.141 -2.381 0.804 -0.625 RESID 590 (I): 1.040 0.004 -0.085 -1.559 1.279 -0.241 RESID 591 (A): 4.556 0.075 -1.248 -0.886 -0.158 0.529 RESID 592 (S): 0.453 0.032 0.134 -2.232 -0.106 0.262 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 127 Average Difference: -0.571 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 139 Average Difference: -0.045 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 128 Average Difference: 0.050 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 137 Average Difference: 0.030 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 133 Average Difference: -0.319 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 127 Average Difference: -0.220 +/- 0.714 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 431 (A): HA 4.315 4.315 4.141 0.174 RESID 431 (A): C 177.643 177.643 179.359 -1.716 RESID 431 (A): CA 52.380 52.380 54.145 -1.765 RESID 431 (A): CB 19.190 19.190 18.555 0.635 RESID 432 (V): N 120.312 120.312 117.516 2.796 RESID 432 (V): HA 4.019 4.019 3.778 0.241 RESID 432 (V): C 175.763 175.763 177.057 -1.294 RESID 432 (V): CA 62.234 62.234 64.361 -2.127 RESID 432 (V): CB 33.009 33.009 31.894 1.115 RESID 432 (V): H 8.178 8.178 8.084 0.094 RESID 433 (Q): N 124.379 124.379 118.014 6.365 RESID 433 (Q): CB 29.519 29.519 28.424 1.095 RESID 433 (Q): H 8.502 8.502 7.528 0.974 RESID 435 (S): HA 4.069 4.069 4.193 -0.124 RESID 435 (S): C 178.994 178.994 175.073 3.921 RESID 435 (S): CA 60.511 60.511 60.651 -0.140 RESID 435 (S): CB 62.860 62.860 63.169 -0.309 RESID 436 (E): N 119.753 119.753 119.938 -0.185 RESID 436 (E): HA 4.293 4.293 4.108 0.185 RESID 436 (E): C 176.644 176.644 176.487 0.157 RESID 436 (E): CA 56.016 56.016 57.228 -1.212 RESID 436 (E): CB 30.335 30.335 29.871 0.464 RESID 436 (E): H 7.805 7.805 7.437 0.368 RESID 437 (L): N 120.618 120.618 120.662 -0.044 RESID 437 (L): HA 4.150 4.150 4.217 -0.067 RESID 437 (L): CA 55.497 55.497 55.761 -0.264 RESID 437 (L): CB 43.460 43.460 42.330 1.130 RESID 437 (L): H 7.352 7.352 7.262 0.090 RESID 440 (R): HA 3.240 3.240 3.989 -0.749 RESID 440 (R): C 175.895 175.895 178.210 -2.315 RESID 440 (R): CA 60.040 60.040 59.467 0.573 RESID 440 (R): CB 30.218 30.218 30.433 -0.215 RESID 441 (Q): N 117.761 117.761 117.376 0.385 RESID 441 (Q): HA 3.894 3.894 4.301 -0.407 RESID 441 (Q): C 177.959 177.959 178.112 -0.153 RESID 441 (Q): CA 58.904 58.904 58.970 -0.066 RESID 441 (Q): CB 27.387 27.387 28.043 -0.656 RESID 441 (Q): H 8.075 8.075 8.168 -0.094 RESID 442 (A): N 120.325 120.325 123.541 -3.216 RESID 442 (A): HA 4.142 4.142 4.128 0.014 RESID 442 (A): C 181.535 181.535 180.056 1.479 RESID 442 (A): CA 54.843 54.843 55.196 -0.353 RESID 442 (A): CB 18.746 18.746 18.199 0.547 RESID 442 (A): H 7.859 7.859 7.416 0.443 RESID 443 (I): N 120.878 120.878 114.775 6.103 RESID 443 (I): HA 3.412 3.412 3.656 -0.244 RESID 443 (I): C 177.554 177.554 177.458 0.096 RESID 443 (I): CA 65.839 65.839 64.458 1.381 RESID 443 (I): CB 37.236 37.236 37.151 0.085 RESID 443 (I): H 7.668 7.668 7.537 0.131 RESID 444 (F): N 119.157 119.157 120.849 -1.692 RESID 444 (F): HA 4.364 4.364 4.206 0.158 RESID 444 (F): C 178.054 178.054 177.888 0.166 RESID 444 (F): CA 58.952 58.952 61.776 -2.824 RESID 444 (F): CB 37.948 37.948 38.868 -0.920 RESID 444 (F): H 8.128 8.128 7.329 0.799 RESID 445 (E): N 116.382 116.382 119.163 -2.781 RESID 445 (E): HA 3.985 3.985 4.041 -0.056 RESID 445 (E): C 179.563 179.563 179.458 0.105 RESID 445 (E): CA 59.156 59.156 59.522 -0.366 RESID 445 (E): CB 29.177 29.177 29.463 -0.286 RESID 445 (E): H 8.711 8.711 9.051 -0.340 RESID 446 (T): N 118.118 118.118 116.947 1.171 RESID 446 (T): HA 4.066 4.066 3.987 0.079 RESID 446 (T): C 175.861 175.861 176.061 -0.200 RESID 446 (T): CA 67.041 67.041 67.055 -0.014 RESID 446 (T): CB 68.218 68.218 68.888 -0.670 RESID 446 (T): H 8.105 8.105 7.760 0.345 RESID 447 (L): N 121.874 121.874 121.793 0.081 RESID 447 (L): HA 3.852 3.852 3.868 -0.016 RESID 447 (L): C 179.512 179.512 178.645 0.867 RESID 447 (L): CA 58.956 58.956 58.185 0.771 RESID 447 (L): CB 42.493 42.493 41.294 1.199 RESID 447 (L): H 8.552 8.552 7.481 1.071 RESID 448 (V): N 108.313 108.313 118.031 -9.718 RESID 448 (V): HA 4.039 4.039 3.710 0.329 RESID 448 (V): C 177.323 177.323 176.886 0.437 RESID 448 (V): CA 64.562 64.562 66.087 -1.525 RESID 448 (V): CB 30.055 30.055 31.785 -1.730 RESID 448 (V): H 7.695 7.695 7.535 0.160 RESID 449 (A): N 124.683 124.683 122.260 2.423 RESID 449 (A): HA 4.246 4.246 4.032 0.214 RESID 449 (A): C 181.275 181.275 179.769 1.506 RESID 449 (A): CA 55.054 55.054 55.184 -0.130 RESID 449 (A): CB 18.528 18.528 18.203 0.326 RESID 449 (A): H 7.421 7.421 7.536 -0.115 RESID 450 (K): N 118.092 118.092 118.522 -0.430 RESID 450 (K): HA 4.170 4.170 4.232 -0.062 RESID 450 (K): C 180.083 180.083 179.478 0.605 RESID 450 (K): CA 58.219 58.219 58.959 -0.740 RESID 450 (K): CB 31.697 31.697 32.639 -0.942 RESID 450 (K): H 8.806 8.806 8.076 0.730 RESID 451 (G): N 108.217 108.217 108.445 -0.228 RESID 451 (G): C 173.724 173.724 176.006 -2.282 RESID 451 (G): CA 47.965 47.965 47.676 0.289 RESID 451 (G): H 8.816 8.816 8.811 0.005 RESID 452 (R): N 122.310 122.310 119.976 2.334 RESID 452 (R): HA 4.100 4.100 3.945 0.155 RESID 452 (R): C 178.908 178.908 177.683 1.225 RESID 452 (R): CA 60.504 60.504 59.233 1.271 RESID 452 (R): CB 30.208 30.208 29.715 0.493 RESID 452 (R): H 8.190 8.190 8.139 0.051 RESID 453 (E): N 119.749 119.749 119.239 0.510 RESID 453 (E): HA 4.076 4.076 4.168 -0.092 RESID 453 (E): C 178.638 178.638 178.742 -0.104 RESID 453 (E): CA 58.999 58.999 58.710 0.289 RESID 453 (E): CB 30.188 30.188 29.862 0.326 RESID 453 (E): H 7.872 7.872 7.449 0.423 RESID 454 (L): N 119.235 119.235 119.069 0.166 RESID 454 (L): HA 4.157 4.157 4.131 0.026 RESID 454 (L): C 178.446 178.446 178.938 -0.492 RESID 454 (L): CA 57.868 57.868 57.613 0.255 RESID 454 (L): CB 43.001 43.001 42.616 0.385 RESID 454 (L): H 8.275 8.275 8.523 -0.248 RESID 455 (L): N 112.983 112.983 115.457 -2.474 RESID 455 (L): HA 4.406 4.406 4.142 0.264 RESID 455 (L): C 177.047 177.047 177.115 -0.068 RESID 455 (L): CA 54.730 54.730 55.621 -0.891 RESID 455 (L): CB 43.848 43.848 42.316 1.532 RESID 455 (L): H 7.393 7.393 8.139 -0.746 RESID 456 (A): N 124.090 124.090 118.550 5.540 RESID 456 (A): HA 4.239 4.239 4.092 0.147 RESID 456 (A): C 177.010 177.010 176.712 0.298 RESID 456 (A): CA 52.955 52.955 52.630 0.325 RESID 456 (A): CB 16.479 16.479 16.203 0.276 RESID 456 (A): H 8.567 8.567 7.654 0.913 RESID 457 (C): N 111.388 111.388 116.714 -5.326 RESID 457 (C): HA 5.658 5.658 4.512 1.146 RESID 457 (C): C 173.094 173.094 174.177 -1.083 RESID 457 (C): CA 54.770 54.770 58.489 -3.719 RESID 457 (C): CB 29.803 29.803 29.212 0.591 RESID 457 (C): H 6.942 6.942 7.706 -0.764 RESID 458 (D): N 117.058 117.058 118.835 -1.777 RESID 458 (D): HA 4.808 4.808 4.785 0.023 RESID 458 (D): C 175.313 175.313 175.098 0.215 RESID 458 (D): CA 57.780 57.780 54.683 3.097 RESID 458 (D): CB 42.699 42.699 43.138 -0.439 RESID 458 (D): H 7.157 7.157 8.404 -1.247 RESID 459 (R): N 117.570 117.570 117.639 -0.069 RESID 459 (R): HA 5.396 5.396 4.616 0.780 RESID 459 (R): C 174.465 174.465 173.814 0.651 RESID 459 (R): CA 55.628 55.628 55.486 0.142 RESID 459 (R): CB 35.127 35.127 33.770 1.357 RESID 459 (R): H 7.946 7.946 7.522 0.423 RESID 460 (V): N 126.878 126.878 123.148 3.730 RESID 460 (V): HA 5.410 5.410 4.563 0.847 RESID 460 (V): C 174.698 174.698 173.823 0.875 RESID 460 (V): CA 61.229 61.229 61.407 -0.179 RESID 460 (V): CB 35.335 35.335 36.214 -0.879 RESID 460 (V): H 9.200 9.200 8.679 0.521 RESID 461 (I): N 120.070 120.070 119.960 0.110 RESID 461 (I): HA 5.198 5.198 4.837 0.361 RESID 461 (I): C 174.647 174.647 173.666 0.981 RESID 461 (I): CA 59.112 59.112 59.657 -0.545 RESID 461 (I): CB 42.959 42.959 42.062 0.897 RESID 461 (I): H 9.247 9.247 8.748 0.499 RESID 462 (V): N 118.676 118.676 122.111 -3.435 RESID 462 (V): HA 4.668 4.668 4.545 0.123 RESID 462 (V): C 173.970 173.970 174.985 -1.015 RESID 462 (V): CA 61.528 61.528 61.194 0.334 RESID 462 (V): CB 33.865 33.865 33.707 0.158 RESID 462 (V): H 7.400 7.400 8.685 -1.285 RESID 463 (Y): N 131.551 131.551 124.560 6.991 RESID 463 (Y): HA 4.937 4.937 5.327 -0.390 RESID 463 (Y): C 173.196 173.196 172.539 0.657 RESID 463 (Y): CA 55.589 55.589 55.520 0.069 RESID 463 (Y): CB 41.849 41.849 41.555 0.294 RESID 463 (Y): H 8.782 8.782 8.122 0.660 RESID 464 (A): N 127.436 127.436 122.681 4.755 RESID 464 (A): HA 4.418 4.418 4.354 0.064 RESID 464 (A): C 175.095 175.095 174.336 0.759 RESID 464 (A): CA 50.422 50.422 49.558 0.864 RESID 464 (A): CB 22.676 22.676 22.264 0.412 RESID 464 (A): H 8.295 8.295 7.800 0.495 RESID 465 (F): N 116.385 116.385 119.144 -2.759 RESID 465 (F): HA 4.434 4.434 4.582 -0.148 RESID 465 (F): C 176.189 176.189 175.570 0.619 RESID 465 (F): CA 56.771 56.771 58.316 -1.545 RESID 465 (F): CB 42.082 42.082 38.803 3.279 RESID 465 (F): H 7.426 7.426 8.019 -0.593 RESID 466 (D): N 121.980 121.980 124.198 -2.218 RESID 466 (D): HA 4.765 4.765 4.425 0.340 RESID 466 (D): C 178.212 178.212 177.068 1.144 RESID 466 (D): CA 52.007 52.007 53.407 -1.400 RESID 466 (D): CB 41.201 41.201 42.265 -1.064 RESID 466 (D): H 8.012 8.012 7.767 0.245 RESID 467 (D): N 116.915 116.915 118.848 -1.933 RESID 467 (D): HA 4.146 4.146 4.392 -0.246 RESID 467 (D): C 176.189 176.189 175.048 1.141 RESID 467 (D): CA 56.172 56.172 54.770 1.402 RESID 467 (D): CB 40.189 40.189 40.292 -0.103 RESID 467 (D): H 8.335 8.335 8.546 -0.211 RESID 468 (N): N 116.918 116.918 116.660 0.258 RESID 468 (N): HA 4.689 4.689 4.308 0.381 RESID 468 (N): C 174.068 174.068 174.602 -0.534 RESID 468 (N): CA 52.711 52.711 51.977 0.734 RESID 468 (N): CB 39.418 39.418 38.365 1.053 RESID 468 (N): H 8.237 8.237 7.748 0.489 RESID 469 (Y): N 113.180 113.180 115.328 -2.148 RESID 469 (Y): HA 3.614 3.614 4.114 -0.500 RESID 469 (Y): C 173.766 173.766 173.823 -0.057 RESID 469 (Y): CA 60.636 60.636 58.721 1.915 RESID 469 (Y): CB 34.697 34.697 35.264 -0.568 RESID 469 (Y): H 7.975 7.975 7.185 0.790 RESID 470 (V): N 120.871 120.871 117.876 2.995 RESID 470 (V): HA 4.100 4.100 4.315 -0.215 RESID 470 (V): CA 63.555 63.555 60.415 3.140 RESID 470 (V): CB 31.054 31.054 33.676 -2.622 RESID 470 (V): H 8.354 8.354 7.523 0.831 RESID 474 (V): HA 4.288 4.288 3.680 0.608 RESID 474 (V): C 175.489 175.489 175.542 -0.053 RESID 474 (V): CA 61.669 61.669 64.115 -2.446 RESID 474 (V): CB 32.382 32.382 32.031 0.352 RESID 475 (A): N 118.920 118.920 118.984 -0.064 RESID 475 (A): HA 4.552 4.552 4.571 -0.019 RESID 475 (A): C 174.363 174.363 174.725 -0.362 RESID 475 (A): CA 52.023 52.023 51.660 0.362 RESID 475 (A): CB 23.339 23.339 21.698 1.641 RESID 475 (A): H 7.321 7.321 7.307 0.014 RESID 476 (E): N 121.933 121.933 121.839 0.094 RESID 476 (E): HA 5.128 5.128 4.623 0.505 RESID 476 (E): C 173.921 173.921 175.208 -1.287 RESID 476 (E): CA 55.372 55.372 55.805 -0.433 RESID 476 (E): CB 35.144 35.144 32.447 2.696 RESID 476 (E): H 8.969 8.969 8.569 0.400 RESID 477 (S): N 121.397 121.397 122.644 -1.247 RESID 477 (S): HA 4.855 4.855 4.935 -0.080 RESID 477 (S): C 173.315 173.315 172.779 0.536 RESID 477 (S): CA 56.600 56.600 57.124 -0.525 RESID 477 (S): CB 64.022 64.022 64.387 -0.365 RESID 477 (S): H 9.069 9.069 8.597 0.472 RESID 478 (V): N 128.194 128.194 122.554 5.640 RESID 478 (V): HA 5.287 5.287 4.528 0.759 RESID 478 (V): C 173.093 173.093 174.787 -1.694 RESID 478 (V): CA 58.849 58.849 59.859 -1.010 RESID 478 (V): CB 35.764 35.764 34.666 1.098 RESID 478 (V): H 9.081 9.081 8.353 0.728 RESID 479 (A): N 129.566 129.566 130.210 -0.644 RESID 479 (A): HA 4.358 4.358 4.366 -0.008 RESID 479 (A): C 176.760 176.760 177.644 -0.884 RESID 479 (A): CA 52.215 52.215 52.316 -0.101 RESID 479 (A): CB 20.082 20.082 19.684 0.398 RESID 479 (A): H 8.688 8.688 8.373 0.315 RESID 480 (E): N 120.391 120.391 120.224 0.167 RESID 480 (E): HA 4.011 4.011 4.079 -0.068 RESID 480 (E): C 177.201 177.201 177.433 -0.232 RESID 480 (E): CA 58.178 58.178 58.354 -0.176 RESID 480 (E): CB 29.829 29.829 29.770 0.059 RESID 480 (E): H 8.531 8.531 8.571 -0.040 RESID 481 (G): N 110.913 110.913 110.430 0.483 RESID 481 (G): C 174.000 174.000 174.218 -0.218 RESID 481 (G): CA 44.644 44.644 44.274 0.370 RESID 481 (G): H 8.557 8.557 8.693 -0.136 RESID 482 (W): N 119.571 119.571 122.588 -3.017 RESID 482 (W): HA 5.200 5.200 5.019 0.181 RESID 482 (W): CA 53.641 53.641 54.336 -0.695 RESID 482 (W): CB 29.556 29.556 29.496 0.060 RESID 482 (W): H 7.066 7.066 7.146 -0.080 RESID 484 (Q): CB 28.700 28.700 27.721 0.979 RESID 485 (A): HA 4.021 4.021 4.207 -0.186 RESID 485 (A): C 180.181 180.181 178.880 1.301 RESID 485 (A): CA 55.328 55.328 54.066 1.262 RESID 485 (A): CB 18.537 18.537 18.766 -0.229 RESID 486 (R): N 114.901 114.901 117.577 -2.676 RESID 486 (R): HA 4.104 4.104 4.031 0.073 RESID 486 (R): C 176.165 176.165 176.593 -0.428 RESID 486 (R): CA 58.068 58.068 58.711 -0.642 RESID 486 (R): CB 29.624 29.624 29.896 -0.272 RESID 486 (R): H 8.998 8.998 8.399 0.599 RESID 487 (D): N 117.227 117.227 116.744 0.483 RESID 487 (D): HA 4.724 4.724 4.634 0.090 RESID 487 (D): C 175.859 175.859 176.173 -0.314 RESID 487 (D): CA 54.873 54.873 55.276 -0.403 RESID 487 (D): CB 41.415 41.415 41.065 0.350 RESID 487 (D): H 7.424 7.424 7.822 -0.398 RESID 488 (Q): N 117.558 117.558 119.177 -1.619 RESID 488 (Q): HA 4.471 4.471 4.476 -0.005 RESID 488 (Q): C 175.010 175.010 175.034 -0.024 RESID 488 (Q): CA 54.037 54.037 55.153 -1.116 RESID 488 (Q): CB 29.989 29.989 30.089 -0.100 RESID 488 (Q): H 7.548 7.548 8.031 -0.483 RESID 489 (V): N 122.991 122.991 124.277 -1.286 RESID 489 (V): HA 4.102 4.102 4.183 -0.081 RESID 489 (V): C 175.471 175.471 176.225 -0.754 RESID 489 (V): CA 62.947 62.947 61.071 1.877 RESID 489 (V): CB 31.473 31.473 32.829 -1.356 RESID 489 (V): H 8.426 8.426 8.457 -0.031 RESID 490 (I): N 128.401 128.401 125.458 2.943 RESID 490 (I): HA 4.310 4.310 3.949 0.361 RESID 490 (I): H 8.474 8.474 8.416 0.058 RESID 491 (E): HA 4.361 4.361 4.115 0.246 RESID 491 (E): C 174.175 174.175 176.674 -2.499 RESID 491 (E): CA 54.874 54.874 57.337 -2.463 RESID 491 (E): CB 31.063 31.063 30.100 0.963 RESID 492 (D): N 117.270 117.270 121.262 -3.992 RESID 492 (D): HA 4.730 4.730 4.666 0.064 RESID 492 (D): CA 52.914 52.914 52.746 0.168 RESID 492 (D): CB 44.223 44.223 41.181 3.042 RESID 492 (D): H 6.870 6.870 7.896 -1.026 RESID 493 (P): C 178.700 178.700 176.599 2.101 RESID 493 (P): CA 63.429 63.429 62.432 0.997 RESID 493 (P): CB 32.064 32.064 33.718 -1.655 RESID 494 (C): N 121.800 121.800 120.566 1.234 RESID 494 (C): H 8.010 8.010 9.041 -1.031 RESID 495 (F): CB 36.800 36.800 39.441 -2.641 RESID 500 (V): C 177.132 177.132 177.080 0.052 RESID 501 (E): N 117.783 117.783 119.107 -1.324 RESID 501 (E): C 178.329 178.329 177.780 0.549 RESID 501 (E): H 8.169 8.169 8.001 0.168 RESID 502 (A): N 120.877 120.877 121.325 -0.448 RESID 502 (A): HA 3.976 3.976 3.838 0.138 RESID 502 (A): C 181.216 181.216 179.453 1.763 RESID 502 (A): CA 55.113 55.113 54.513 0.600 RESID 502 (A): CB 17.660 17.660 17.536 0.124 RESID 502 (A): H 7.982 7.982 7.134 0.848 RESID 503 (Y): N 116.217 116.217 116.849 -0.632 RESID 503 (Y): HA 4.440 4.440 4.308 0.132 RESID 503 (Y): C 178.488 178.488 178.707 -0.219 RESID 503 (Y): CA 62.517 62.517 59.855 2.662 RESID 503 (Y): CB 38.834 38.834 37.911 0.923 RESID 503 (Y): H 7.310 7.310 7.183 0.127 RESID 504 (R): N 122.384 122.384 119.418 2.966 RESID 504 (R): HA 3.748 3.748 4.026 -0.278 RESID 504 (R): C 177.207 177.207 176.747 0.460 RESID 504 (R): CA 59.734 59.734 58.789 0.945 RESID 504 (R): CB 30.200 30.200 29.933 0.267 RESID 504 (R): H 8.424 8.424 7.417 1.007 RESID 505 (Q): N 112.682 112.682 115.700 -3.018 RESID 505 (Q): HA 4.220 4.220 4.470 -0.250 RESID 505 (Q): C 176.342 176.342 176.328 0.014 RESID 505 (Q): CA 55.587 55.587 55.400 0.187 RESID 505 (Q): CB 28.591 28.591 29.639 -1.048 RESID 505 (Q): H 7.436 7.436 7.295 0.141 RESID 506 (G): N 107.068 107.068 109.232 -2.164 RESID 506 (G): C 174.202 174.202 173.815 0.387 RESID 506 (G): CA 45.499 45.499 45.027 0.472 RESID 506 (G): H 7.910 7.910 8.196 -0.286 RESID 507 (R): N 123.044 123.044 119.862 3.182 RESID 507 (R): HA 3.857 3.857 4.299 -0.442 RESID 507 (R): C 172.375 172.375 175.532 -3.157 RESID 507 (R): CA 57.969 57.969 56.080 1.889 RESID 507 (R): CB 30.269 30.269 31.251 -0.982 RESID 507 (R): H 7.934 7.934 7.553 0.381 RESID 508 (I): N 120.600 120.600 119.691 0.909 RESID 508 (I): HA 4.819 4.819 4.415 0.404 RESID 508 (I): C 177.238 177.238 174.599 2.639 RESID 508 (I): CA 59.801 59.801 59.919 -0.118 RESID 508 (I): CB 41.877 41.877 38.896 2.981 RESID 508 (I): H 7.572 7.572 8.074 -0.502 RESID 509 (Q): N 127.676 127.676 128.060 -0.384 RESID 509 (Q): HA 4.761 4.761 4.696 0.065 RESID 509 (Q): C 172.804 172.804 173.867 -1.063 RESID 509 (Q): CA 54.158 54.158 54.878 -0.720 RESID 509 (Q): CB 31.078 31.078 31.472 -0.394 RESID 509 (Q): H 8.894 8.894 8.366 0.528 RESID 510 (A): N 132.910 132.910 130.433 2.477 RESID 510 (A): HA 4.912 4.912 4.840 0.072 RESID 510 (A): C 175.581 175.581 176.521 -0.940 RESID 510 (A): CA 51.180 51.180 51.204 -0.024 RESID 510 (A): CB 19.939 19.939 21.077 -1.138 RESID 510 (A): H 9.110 9.110 8.773 0.337 RESID 511 (T): N 123.543 123.543 123.269 0.274 RESID 511 (T): HA 4.636 4.636 4.793 -0.157 RESID 511 (T): C 174.690 174.690 175.613 -0.923 RESID 511 (T): CA 61.883 61.883 61.696 0.187 RESID 511 (T): CB 69.826 69.826 69.465 0.361 RESID 511 (T): H 9.525 9.525 8.310 1.215 RESID 512 (T): N 129.502 129.502 115.949 13.553 RESID 512 (T): HA 4.524 4.524 3.999 0.525 RESID 512 (T): C 172.791 172.791 173.670 -0.879 RESID 512 (T): CA 63.974 63.974 64.972 -0.998 RESID 512 (T): CB 69.199 69.199 69.119 0.080 RESID 512 (T): H 9.024 9.024 8.799 0.225 RESID 513 (D): N 113.203 113.203 116.392 -3.189 RESID 513 (D): HA 4.891 4.891 4.856 0.035 RESID 513 (D): C 179.282 179.282 175.957 3.325 RESID 513 (D): CA 51.637 51.637 53.462 -1.825 RESID 513 (D): CB 42.591 42.591 42.117 0.474 RESID 513 (D): H 7.263 7.263 7.765 -0.502 RESID 514 (I): N 122.554 122.554 121.175 1.379 RESID 514 (I): HA 3.595 3.595 3.890 -0.295 RESID 514 (I): C 175.984 175.984 176.452 -0.468 RESID 514 (I): CA 64.552 64.552 62.950 1.602 RESID 514 (I): CB 37.796 37.796 37.705 0.091 RESID 514 (I): H 9.465 9.465 8.808 0.657 RESID 515 (F): N 117.573 117.573 117.503 0.070 RESID 515 (F): HA 4.399 4.399 4.271 0.128 RESID 515 (F): C 176.347 176.347 176.363 -0.016 RESID 515 (F): CA 59.346 59.346 59.881 -0.535 RESID 515 (F): CB 37.709 37.709 38.599 -0.890 RESID 515 (F): H 7.804 7.804 8.393 -0.589 RESID 516 (K): N 118.690 118.690 117.721 0.969 RESID 516 (K): HA 4.692 4.692 4.377 0.315 RESID 516 (K): C 175.821 175.821 175.519 0.302 RESID 516 (K): CA 54.851 54.851 55.695 -0.844 RESID 516 (K): CB 33.855 33.855 31.753 2.102 RESID 516 (K): H 7.559 7.559 7.678 -0.119 RESID 517 (A): N 121.471 121.471 120.833 0.638 RESID 517 (A): HA 4.530 4.530 4.568 -0.038 RESID 517 (A): CA 52.124 52.124 51.369 0.755 RESID 517 (A): CB 20.974 20.974 20.875 0.099 RESID 517 (A): H 7.219 7.219 7.178 0.041 RESID 518 (G): C 175.423 175.423 174.710 0.713 RESID 518 (G): CA 46.692 46.692 45.337 1.355 RESID 519 (L): N 119.857 119.857 117.878 1.979 RESID 519 (L): HA 4.348 4.348 4.097 0.251 RESID 519 (L): C 177.704 177.704 178.689 -0.985 RESID 519 (L): CA 54.535 54.535 56.389 -1.854 RESID 519 (L): CB 41.174 41.174 41.652 -0.478 RESID 519 (L): H 8.531 8.531 7.728 0.803 RESID 520 (T): N 113.386 113.386 110.212 3.174 RESID 520 (T): HA 4.260 4.260 3.809 0.451 RESID 520 (T): CA 61.653 61.653 65.450 -3.797 RESID 520 (T): CB 71.260 71.260 68.155 3.105 RESID 520 (T): H 9.352 9.352 8.657 0.695 RESID 522 (C): HA 4.385 4.385 4.305 0.080 RESID 522 (C): C 175.903 175.903 174.232 1.671 RESID 522 (C): CA 58.664 58.664 59.402 -0.738 RESID 522 (C): CB 31.785 31.785 26.360 5.425 RESID 523 (H): N 125.416 125.416 120.275 5.141 RESID 523 (H): HA 4.430 4.430 4.406 0.024 RESID 523 (H): C 178.292 178.292 176.411 1.881 RESID 523 (H): CA 55.874 55.874 56.321 -0.447 RESID 523 (H): CB 33.792 33.792 30.521 3.271 RESID 523 (H): H 7.210 7.210 7.768 -0.558 RESID 524 (L): N 120.382 120.382 120.664 -0.282 RESID 524 (L): HA 3.447 3.447 3.604 -0.157 RESID 524 (L): C 179.772 179.772 178.194 1.578 RESID 524 (L): CA 58.643 58.643 58.448 0.195 RESID 524 (L): CB 41.395 41.395 41.161 0.234 RESID 524 (L): H 8.407 8.407 8.597 -0.190 RESID 525 (N): N 115.617 115.617 115.965 -0.348 RESID 525 (N): HA 4.474 4.474 4.318 0.156 RESID 525 (N): C 176.493 176.493 176.773 -0.280 RESID 525 (N): CA 55.154 55.154 55.679 -0.525 RESID 525 (N): CB 38.056 38.056 38.190 -0.134 RESID 525 (N): H 8.540 8.540 8.509 0.031 RESID 526 (Q): N 116.828 116.828 115.422 1.406 RESID 526 (Q): HA 4.004 4.004 4.391 -0.387 RESID 526 (Q): C 175.549 175.549 177.034 -1.485 RESID 526 (Q): CA 57.483 57.483 56.570 0.913 RESID 526 (Q): CB 29.433 29.433 29.863 -0.430 RESID 526 (Q): H 7.492 7.492 7.886 -0.394 RESID 527 (L): N 115.200 115.200 119.749 -4.549 RESID 527 (L): HA 4.064 4.064 4.415 -0.351 RESID 527 (L): C 178.808 178.808 177.489 1.319 RESID 527 (L): CA 55.460 55.460 56.598 -1.138 RESID 527 (L): CB 43.643 43.643 42.707 0.936 RESID 527 (L): H 6.803 6.803 8.079 -1.276 RESID 528 (R): N 121.174 121.174 120.490 0.684 RESID 528 (R): HA 4.230 4.230 4.420 -0.190 RESID 528 (R): CA 61.240 61.240 59.797 1.443 RESID 528 (R): CB 28.670 28.670 27.733 0.937 RESID 528 (R): H 8.763 8.763 8.559 0.204 RESID 529 (P): HA 4.397 4.397 4.251 0.146 RESID 529 (P): C 176.672 176.672 177.477 -0.805 RESID 529 (P): CA 65.693 65.693 65.338 0.355 RESID 529 (P): CB 30.983 30.983 31.171 -0.188 RESID 530 (L): N 112.952 112.952 114.628 -1.676 RESID 530 (L): HA 4.198 4.198 4.161 0.037 RESID 530 (L): C 176.746 176.746 176.666 0.080 RESID 530 (L): CA 53.564 53.564 55.003 -1.439 RESID 530 (L): CB 42.143 42.143 41.704 0.439 RESID 530 (L): H 6.762 6.762 7.914 -1.152 RESID 531 (K): N 114.491 114.491 113.567 0.924 RESID 531 (K): HA 3.921 3.921 3.948 -0.027 RESID 531 (K): C 173.427 173.427 175.701 -2.274 RESID 531 (K): CA 56.732 56.732 56.834 -0.102 RESID 531 (K): CB 28.329 28.329 29.456 -1.127 RESID 531 (K): H 8.319 8.319 7.814 0.505 RESID 532 (V): N 114.641 114.641 113.511 1.130 RESID 532 (V): HA 2.631 2.631 3.901 -1.270 RESID 532 (V): C 174.660 174.660 175.303 -0.643 RESID 532 (V): CA 65.644 65.644 63.152 2.492 RESID 532 (V): CB 32.120 32.120 31.181 0.939 RESID 532 (V): H 6.295 6.295 7.147 -0.852 RESID 533 (R): N 120.970 120.970 125.474 -4.504 RESID 533 (R): HA 4.473 4.473 4.323 0.150 RESID 533 (R): C 173.734 173.734 175.680 -1.946 RESID 533 (R): CA 55.062 55.062 56.807 -1.745 RESID 533 (R): CB 30.163 30.163 30.872 -0.709 RESID 533 (R): H 8.446 8.446 8.038 0.408 RESID 534 (A): N 123.443 123.443 118.918 4.525 RESID 534 (A): HA 4.842 4.842 4.759 0.083 RESID 534 (A): C 176.821 176.821 175.303 1.518 RESID 534 (A): CA 51.093 51.093 50.620 0.472 RESID 534 (A): CB 24.474 24.474 22.328 2.146 RESID 534 (A): H 8.477 8.477 7.406 1.071 RESID 535 (N): N 121.981 121.981 121.145 0.836 RESID 535 (N): HA 5.709 5.709 5.105 0.604 RESID 535 (N): C 171.453 171.453 172.958 -1.505 RESID 535 (N): CA 52.188 52.188 52.874 -0.687 RESID 535 (N): CB 44.081 44.081 42.575 1.506 RESID 535 (N): H 8.910 8.910 8.627 0.283 RESID 536 (L): N 132.341 132.341 127.055 5.286 RESID 536 (L): HA 5.104 5.104 4.293 0.811 RESID 536 (L): C 173.245 173.245 173.787 -0.542 RESID 536 (L): CA 53.812 53.812 53.714 0.098 RESID 536 (L): CB 41.977 41.977 44.513 -2.536 RESID 536 (L): H 9.242 9.242 7.580 1.662 RESID 537 (V): N 126.829 126.829 125.220 1.609 RESID 537 (V): HA 4.580 4.580 4.922 -0.342 RESID 537 (V): C 174.764 174.764 174.401 0.363 RESID 537 (V): CA 61.450 61.450 60.450 1.000 RESID 537 (V): CB 35.260 35.260 35.776 -0.516 RESID 537 (V): H 9.258 9.258 8.293 0.965 RESID 538 (V): N 120.280 120.280 117.940 2.340 RESID 538 (V): HA 5.240 5.240 4.783 0.457 RESID 538 (V): CA 56.785 56.785 58.458 -1.673 RESID 538 (V): CB 33.470 33.470 34.446 -0.976 RESID 538 (V): H 8.809 8.809 7.978 0.831 RESID 539 (P): HA 4.756 4.756 4.493 0.263 RESID 539 (P): C 175.826 175.826 175.747 0.079 RESID 539 (P): CA 62.754 62.754 62.975 -0.221 RESID 539 (P): CB 34.400 34.400 32.617 1.783 RESID 540 (M): N 118.724 118.724 123.282 -4.558 RESID 540 (M): HA 4.397 4.397 4.881 -0.484 RESID 540 (M): C 173.839 173.839 173.880 -0.041 RESID 540 (M): CA 55.758 55.758 55.028 0.730 RESID 540 (M): CB 34.217 34.217 35.145 -0.929 RESID 540 (M): H 8.360 8.360 7.889 0.471 RESID 541 (V): N 125.320 125.320 121.052 4.268 RESID 541 (V): HA 5.100 5.100 5.269 -0.169 RESID 541 (V): C 174.569 174.569 174.105 0.464 RESID 541 (V): CA 60.526 60.526 59.600 0.926 RESID 541 (V): CB 34.461 34.461 35.389 -0.928 RESID 541 (V): H 8.383 8.383 8.060 0.323 RESID 542 (I): N 125.677 125.677 122.502 3.175 RESID 542 (I): HA 4.256 4.256 4.264 -0.008 RESID 542 (I): C 175.815 175.815 175.029 0.786 RESID 542 (I): CA 60.441 60.441 60.252 0.189 RESID 542 (I): CB 41.219 41.219 41.396 -0.177 RESID 542 (I): H 8.470 8.470 8.934 -0.464 RESID 543 (D): N 130.204 130.204 128.127 2.077 RESID 543 (D): HA 4.150 4.150 4.207 -0.057 RESID 543 (D): CA 56.014 56.014 55.413 0.602 RESID 543 (D): CB 39.515 39.515 39.893 -0.378 RESID 543 (D): H 9.650 9.650 8.885 0.765 RESID 544 (D): HA 4.180 4.180 4.187 -0.007 RESID 544 (D): C 174.473 174.473 174.529 -0.056 RESID 544 (D): CA 55.500 55.500 55.582 -0.082 RESID 544 (D): CB 40.941 40.941 40.352 0.589 RESID 545 (Q): N 117.251 117.251 116.155 1.096 RESID 545 (Q): CA 53.533 53.533 54.495 -0.962 RESID 545 (Q): H 7.868 7.868 7.667 0.201 RESID 546 (L): C 174.500 174.500 175.743 -1.243 RESID 547 (F): N 130.200 130.200 128.411 1.789 RESID 547 (F): HA 4.650 4.650 4.742 -0.092 RESID 547 (F): C 176.033 176.033 174.651 1.382 RESID 547 (F): CA 59.700 59.700 58.360 1.340 RESID 547 (F): CB 40.800 40.800 42.213 -1.413 RESID 547 (F): H 9.120 9.120 8.291 0.829 RESID 548 (G): N 102.705 102.705 104.617 -1.912 RESID 548 (G): C 169.494 169.494 171.432 -1.938 RESID 548 (G): CA 46.008 46.008 45.508 0.500 RESID 548 (G): H 7.939 7.939 7.587 0.352 RESID 549 (L): N 118.437 118.437 118.194 0.243 RESID 549 (L): HA 4.870 4.870 4.818 0.052 RESID 549 (L): C 173.746 173.746 175.162 -1.416 RESID 549 (L): CA 53.108 53.108 54.785 -1.677 RESID 549 (L): CB 44.752 44.752 46.859 -2.107 RESID 549 (L): H 9.279 9.279 7.715 1.564 RESID 550 (L): N 127.359 127.359 122.875 4.484 RESID 550 (L): HA 4.881 4.881 4.668 0.213 RESID 550 (L): C 174.669 174.669 176.144 -1.475 RESID 550 (L): CA 54.216 54.216 54.722 -0.506 RESID 550 (L): CB 42.954 42.954 42.457 0.497 RESID 550 (L): H 9.068 9.068 8.057 1.011 RESID 551 (I): N 126.177 126.177 122.684 3.493 RESID 551 (I): HA 5.234 5.234 5.153 0.081 RESID 551 (I): C 173.709 173.709 174.405 -0.696 RESID 551 (I): CA 59.720 59.720 59.317 0.403 RESID 551 (I): CB 42.210 42.210 40.977 1.233 RESID 551 (I): H 8.584 8.584 8.031 0.552 RESID 552 (A): N 129.345 129.345 128.272 1.073 RESID 552 (A): HA 5.194 5.194 4.680 0.514 RESID 552 (A): C 175.549 175.549 175.440 0.109 RESID 552 (A): CA 49.380 49.380 50.397 -1.017 RESID 552 (A): CB 23.712 23.712 20.969 2.743 RESID 552 (A): H 9.709 9.709 8.040 1.669 RESID 553 (H): N 115.303 115.303 122.452 -7.149 RESID 553 (H): HA 6.162 6.162 5.184 0.978 RESID 553 (H): C 177.121 177.121 174.602 2.519 RESID 553 (H): CA 51.965 51.965 54.584 -2.619 RESID 553 (H): CB 36.593 36.593 31.811 4.782 RESID 553 (H): H 9.151 9.151 8.128 1.023 RESID 554 (Q): N 124.107 124.107 124.462 -0.355 RESID 554 (Q): HA 4.540 4.540 4.362 0.178 RESID 554 (Q): C 174.320 174.320 175.326 -1.006 RESID 554 (Q): CA 55.976 55.976 54.895 1.081 RESID 554 (Q): CB 30.828 30.828 29.216 1.612 RESID 554 (Q): H 8.647 8.647 8.946 -0.299 RESID 555 (A): N 136.582 136.582 130.917 5.665 RESID 555 (A): HA 4.617 4.617 4.442 0.175 RESID 555 (A): C 177.422 177.422 177.665 -0.243 RESID 555 (A): CA 52.406 52.406 52.777 -0.371 RESID 555 (A): CB 19.553 19.553 17.860 1.693 RESID 555 (A): H 11.550 11.550 8.617 2.933 RESID 556 (S): N 111.945 111.945 113.168 -1.223 RESID 556 (S): HA 4.044 4.044 4.539 -0.495 RESID 556 (S): C 174.912 174.912 173.558 1.354 RESID 556 (S): CA 61.145 61.145 59.804 1.341 RESID 556 (S): CB 62.905 62.905 63.854 -0.949 RESID 556 (S): H 8.083 8.083 7.969 0.114 RESID 557 (E): N 117.238 117.238 116.473 0.765 RESID 557 (E): CA 53.900 53.900 54.675 -0.775 RESID 557 (E): CB 30.171 30.171 29.347 0.824 RESID 557 (E): H 7.318 7.318 7.592 -0.274 RESID 558 (P): HA 4.194 4.194 4.434 -0.240 RESID 558 (P): C 174.855 174.855 175.790 -0.935 RESID 558 (P): CA 62.915 62.915 63.034 -0.119 RESID 558 (P): CB 32.862 32.862 32.253 0.609 RESID 559 (R): N 121.957 121.957 122.274 -0.317 RESID 559 (R): HA 3.945 3.945 4.352 -0.407 RESID 559 (R): C 171.134 171.134 174.640 -3.506 RESID 559 (R): CA 55.538 55.538 54.077 1.461 RESID 559 (R): CB 33.169 33.169 31.535 1.634 RESID 559 (R): H 7.836 7.836 7.976 -0.140 RESID 560 (Q): N 126.067 126.067 122.831 3.236 RESID 560 (Q): HA 4.372 4.372 3.650 0.722 RESID 560 (Q): C 175.848 175.848 175.059 0.789 RESID 560 (Q): CA 53.622 53.622 54.591 -0.969 RESID 560 (Q): CB 27.811 27.811 28.603 -0.792 RESID 560 (Q): H 8.332 8.332 8.240 0.092 RESID 561 (W): N 133.373 133.373 126.640 6.733 RESID 561 (W): HA 4.522 4.522 4.495 0.027 RESID 561 (W): C 176.141 176.141 176.484 -0.343 RESID 561 (W): CA 56.337 56.337 56.846 -0.508 RESID 561 (W): CB 28.840 28.840 29.609 -0.769 RESID 561 (W): H 7.982 7.982 7.287 0.695 RESID 562 (Q): N 124.678 124.678 121.277 3.401 RESID 562 (Q): HA 4.454 4.454 4.545 -0.091 RESID 562 (Q): C 177.088 177.088 177.005 0.083 RESID 562 (Q): CA 54.676 54.676 54.522 0.154 RESID 562 (Q): CB 30.526 30.526 30.805 -0.279 RESID 562 (Q): H 9.763 9.763 8.436 1.327 RESID 563 (E): N 124.545 124.545 126.777 -2.232 RESID 563 (E): HA 3.907 3.907 4.019 -0.112 RESID 563 (E): C 178.742 178.742 177.764 0.978 RESID 563 (E): CA 61.275 61.275 60.624 0.651 RESID 563 (E): CB 29.149 29.149 29.608 -0.459 RESID 563 (E): H 9.210 9.210 9.085 0.125 RESID 564 (I): N 115.275 115.275 118.333 -3.058 RESID 564 (I): HA 4.208 4.208 3.997 0.211 RESID 564 (I): C 177.462 177.462 178.197 -0.735 RESID 564 (I): CA 63.380 63.380 63.482 -0.102 RESID 564 (I): CB 37.828 37.828 36.545 1.283 RESID 564 (I): H 8.496 8.496 8.194 0.302 RESID 565 (E): N 121.174 121.174 121.362 -0.188 RESID 565 (E): HA 4.009 4.009 4.176 -0.167 RESID 565 (E): C 178.217 178.217 179.867 -1.650 RESID 565 (E): CA 58.713 58.713 59.836 -1.123 RESID 565 (E): CB 29.685 29.685 29.651 0.034 RESID 565 (E): H 6.668 6.668 8.305 -1.637 RESID 566 (I): N 119.747 119.747 121.004 -1.257 RESID 566 (I): HA 3.387 3.387 3.721 -0.334 RESID 566 (I): C 178.911 178.911 177.947 0.964 RESID 566 (I): CA 66.484 66.484 65.800 0.684 RESID 566 (I): CB 38.410 38.410 37.892 0.518 RESID 566 (I): H 8.165 8.165 8.868 -0.703 RESID 567 (D): N 120.827 120.827 120.265 0.562 RESID 567 (D): HA 4.373 4.373 4.382 -0.009 RESID 567 (D): C 179.462 179.462 179.217 0.245 RESID 567 (D): CA 57.949 57.949 57.695 0.254 RESID 567 (D): CB 40.516 40.516 40.104 0.412 RESID 567 (D): H 8.574 8.574 7.935 0.639 RESID 568 (Q): N 118.625 118.625 119.423 -0.798 RESID 568 (Q): HA 4.140 4.140 4.097 0.043 RESID 568 (Q): C 179.204 179.204 178.622 0.582 RESID 568 (Q): CA 59.294 59.294 58.678 0.616 RESID 568 (Q): CB 29.558 29.558 28.944 0.615 RESID 568 (Q): H 8.321 8.321 8.146 0.175 RESID 569 (F): N 124.764 124.764 120.849 3.915 RESID 569 (F): HA 4.310 4.310 4.204 0.106 RESID 569 (F): C 177.387 177.387 177.470 -0.083 RESID 569 (F): CA 61.106 61.106 60.484 0.622 RESID 569 (F): CB 40.452 40.452 39.133 1.319 RESID 569 (F): H 8.999 8.999 8.386 0.613 RESID 570 (S): N 113.882 113.882 114.452 -0.570 RESID 570 (S): HA 4.145 4.145 3.957 0.188 RESID 570 (S): C 177.181 177.181 176.735 0.446 RESID 570 (S): CA 61.933 61.933 61.872 0.061 RESID 570 (S): CB 63.049 63.049 62.892 0.157 RESID 570 (S): H 8.979 8.979 8.513 0.466 RESID 571 (E): N 123.710 123.710 121.221 2.489 RESID 571 (E): HA 4.146 4.146 3.964 0.182 RESID 571 (E): C 179.006 179.006 179.284 -0.278 RESID 571 (E): CA 59.437 59.437 59.178 0.259 RESID 571 (E): CB 29.269 29.269 29.316 -0.047 RESID 571 (E): H 8.282 8.282 7.884 0.398 RESID 572 (L): N 123.115 123.115 121.038 2.077 RESID 572 (L): HA 4.030 4.030 3.964 0.066 RESID 572 (L): C 178.204 178.204 178.132 0.072 RESID 572 (L): CA 58.186 58.186 57.940 0.246 RESID 572 (L): CB 41.303 41.303 41.585 -0.282 RESID 572 (L): H 7.722 7.722 7.545 0.177 RESID 573 (A): N 120.384 120.384 120.325 0.059 RESID 573 (A): HA 3.703 3.703 3.877 -0.174 RESID 573 (A): C 180.276 180.276 179.840 0.436 RESID 573 (A): CA 55.577 55.577 54.690 0.887 RESID 573 (A): CB 19.090 19.090 17.958 1.132 RESID 573 (A): H 7.701 7.701 7.277 0.424 RESID 574 (S): N 116.150 116.150 113.415 2.735 RESID 574 (S): HA 4.373 4.373 4.159 0.214 RESID 574 (S): C 177.259 177.259 176.367 0.892 RESID 574 (S): CA 61.851 61.851 61.017 0.834 RESID 574 (S): CB 62.460 62.460 63.069 -0.609 RESID 574 (S): H 8.679 8.679 8.280 0.399 RESID 575 (T): N 120.316 120.316 119.147 1.169 RESID 575 (T): HA 3.985 3.985 3.883 0.102 RESID 575 (T): C 177.023 177.023 176.574 0.449 RESID 575 (T): CA 66.859 66.859 67.362 -0.503 RESID 575 (T): CB 68.370 68.370 68.335 0.035 RESID 575 (T): H 8.685 8.685 8.091 0.594 RESID 576 (G): N 107.996 107.996 108.186 -0.190 RESID 576 (G): C 174.096 174.096 175.625 -1.529 RESID 576 (G): CA 47.730 47.730 47.137 0.593 RESID 576 (G): H 8.565 8.565 7.655 0.910 RESID 577 (S): N 118.026 118.026 117.933 0.093 RESID 577 (S): HA 3.840 3.840 3.969 -0.129 RESID 577 (S): CA 63.146 63.146 62.124 1.022 RESID 577 (S): H 8.425 8.425 7.425 1.000 RESID 578 (L): HA 3.700 3.700 3.939 -0.239 RESID 578 (L): C 179.316 179.316 179.027 0.289 RESID 578 (L): CA 57.995 57.995 57.470 0.525 RESID 578 (L): CB 41.739 41.739 41.476 0.263 RESID 579 (V): N 122.330 122.330 118.548 3.782 RESID 579 (V): CB 31.123 31.123 31.303 -0.180 RESID 579 (V): H 8.773 8.773 7.189 1.584 RESID 584 (H): HA 4.332 4.332 4.277 0.055 RESID 584 (H): C 177.320 177.320 177.560 -0.240 RESID 584 (H): CA 59.034 59.034 59.946 -0.911 RESID 584 (H): CB 29.981 29.981 29.677 0.304 RESID 585 (F): N 118.557 118.557 117.505 1.052 RESID 585 (F): HA 4.316 4.316 4.164 0.152 RESID 585 (F): C 178.195 178.195 177.600 0.595 RESID 585 (F): CA 60.326 60.326 61.331 -1.005 RESID 585 (F): CB 38.773 38.773 38.529 0.244 RESID 585 (F): H 8.065 8.065 7.956 0.109 RESID 586 (L): N 121.964 121.964 121.820 0.144 RESID 586 (L): HA 4.060 4.060 3.935 0.125 RESID 586 (L): C 178.863 178.863 178.448 0.415 RESID 586 (L): CA 57.423 57.423 58.138 -0.715 RESID 586 (L): CB 42.042 42.042 41.502 0.540 RESID 586 (L): H 8.153 8.153 8.412 -0.259 RESID 587 (E): N 119.163 119.163 116.684 2.479 RESID 587 (E): HA 4.016 4.016 3.795 0.221 RESID 587 (E): C 178.330 178.330 178.946 -0.616 RESID 587 (E): CA 58.475 58.475 59.317 -0.842 RESID 587 (E): CB 29.825 29.825 29.050 0.775 RESID 587 (E): H 8.234 8.234 8.059 0.175 RESID 588 (Q): N 118.390 118.390 118.823 -0.433 RESID 588 (Q): HA 4.136 4.136 4.001 0.135 RESID 588 (Q): C 177.452 177.452 178.275 -0.823 RESID 588 (Q): CA 57.188 57.188 58.454 -1.266 RESID 588 (Q): CB 28.932 28.932 28.163 0.769 RESID 588 (Q): H 8.003 8.003 7.500 0.503 RESID 589 (T): N 115.070 115.070 116.709 -1.639 RESID 589 (T): HA 4.136 4.136 3.981 0.155 RESID 589 (T): C 175.620 175.620 177.066 -1.446 RESID 589 (T): CA 63.840 63.840 66.123 -2.283 RESID 589 (T): CB 69.380 69.380 68.598 0.782 RESID 589 (T): H 7.957 7.957 7.703 0.254 RESID 590 (I): N 122.655 122.655 121.131 1.524 RESID 590 (I): HA 3.926 3.926 3.710 0.216 RESID 590 (I): C 176.914 176.914 177.497 -0.583 RESID 590 (I): CA 62.663 62.663 64.831 -2.168 RESID 590 (I): CB 38.222 38.222 37.524 0.698 RESID 590 (I): H 7.985 7.985 7.633 0.352 RESID 591 (A): N 125.105 125.105 121.560 3.545 RESID 591 (A): HA 4.181 4.181 4.143 0.038 RESID 591 (A): C 178.466 178.466 178.836 -0.370 RESID 591 (A): CA 53.502 53.502 54.503 -1.001 RESID 591 (A): CB 18.788 18.788 17.956 0.832 RESID 591 (A): H 8.086 8.086 7.822 0.264 RESID 592 (S): N 113.591 113.591 113.098 0.493 RESID 592 (S): HA 4.298 4.298 4.291 0.007 RESID 592 (S): C 174.886 174.886 174.262 0.624 RESID 592 (S): CA 58.939 58.939 59.560 -0.621 RESID 592 (S): CB 63.738 63.738 63.541 0.197 RESID 592 (S): H 7.957 7.957 7.597 0.360 N HA C CA CB H RESID 432 (V): 2.796 0.241 -1.294 -2.127 1.115 0.094 RESID 433 (Q): 6.365 ----- ----- ----- 1.095 0.974 RESID 435 (S): ----- -0.124 3.921 -0.140 -0.309 ----- RESID 436 (E): -0.185 0.185 0.157 -1.212 0.464 0.368 RESID 437 (L): -0.044 -0.067 ----- -0.264 1.130 0.090 RESID 440 (R): ----- -0.749 -2.315 0.573 -0.215 ----- RESID 441 (Q): 0.385 -0.407 -0.153 -0.066 -0.656 -0.094 RESID 442 (A): -3.216 0.014 1.479 -0.353 0.547 0.443 RESID 443 (I): 6.103 -0.244 0.096 1.381 0.085 0.131 RESID 444 (F): -1.692 0.158 0.166 -2.824 -0.920 0.799 RESID 445 (E): -2.781 -0.056 0.105 -0.366 -0.286 -0.340 RESID 446 (T): 1.171 0.079 -0.200 -0.014 -0.670 0.345 RESID 447 (L): 0.081 -0.016 0.867 0.771 1.199 1.071 RESID 448 (V): -9.718 0.329 0.437 -1.525 -1.730 0.160 RESID 449 (A): 2.423 0.214 1.506 -0.130 0.326 -0.115 RESID 450 (K): -0.430 -0.062 0.605 -0.740 -0.942 0.730 RESID 451 (G): -0.228 ----- -2.282 0.289 ----- 0.005 RESID 452 (R): 2.334 0.155 1.225 1.271 0.493 0.051 RESID 453 (E): 0.510 -0.092 -0.104 0.289 0.326 0.423 RESID 454 (L): 0.166 0.026 -0.492 0.255 0.385 -0.248 RESID 455 (L): -2.474 0.264 -0.068 -0.891 1.532 -0.746 RESID 456 (A): 5.540 0.147 0.298 0.325 0.276 0.913 RESID 457 (C): -5.326 1.146 -1.083 -3.719 0.591 -0.764 RESID 458 (D): -1.777 0.023 0.215 3.097 -0.439 -1.247 RESID 459 (R): -0.069 0.780 0.651 0.142 1.357 0.423 RESID 460 (V): 3.730 0.847 0.875 -0.179 -0.879 0.521 RESID 461 (I): 0.110 0.361 0.981 -0.545 0.897 0.499 RESID 462 (V): -3.435 0.123 -1.015 0.334 0.158 -1.285 RESID 463 (Y): 6.991 -0.390 0.657 0.069 0.294 0.660 RESID 464 (A): 4.755 0.064 0.759 0.864 0.412 0.495 RESID 465 (F): -2.759 -0.148 0.619 -1.545 3.279 -0.593 RESID 466 (D): -2.218 0.340 1.144 -1.400 -1.064 0.245 RESID 467 (D): -1.933 -0.246 1.141 1.402 -0.103 -0.211 RESID 468 (N): 0.258 0.381 -0.534 0.734 1.053 0.489 RESID 469 (Y): -2.148 -0.500 -0.057 1.915 -0.568 0.790 RESID 470 (V): 2.995 -0.215 ----- 3.140 -2.622 0.831 RESID 474 (V): ----- 0.608 -0.053 -2.446 0.352 ----- RESID 475 (A): -0.064 -0.019 -0.362 0.362 1.641 0.014 RESID 476 (E): 0.094 0.505 -1.287 -0.433 2.696 0.400 RESID 477 (S): -1.247 -0.080 0.536 -0.525 -0.365 0.472 RESID 478 (V): 5.640 0.759 -1.694 -1.010 1.098 0.728 RESID 479 (A): -0.644 -0.008 -0.884 -0.101 0.398 0.315 RESID 480 (E): 0.167 -0.068 -0.232 -0.176 0.059 -0.040 RESID 481 (G): 0.483 ----- -0.218 0.370 ----- -0.136 RESID 482 (W): -3.017 0.181 ----- -0.695 0.060 -0.080 RESID 484 (Q): ----- ----- ----- ----- 0.979 ----- RESID 485 (A): ----- -0.186 1.301 1.262 -0.229 ----- RESID 486 (R): -2.676 0.073 -0.428 -0.642 -0.272 0.599 RESID 487 (D): 0.483 0.090 -0.314 -0.403 0.350 -0.398 RESID 488 (Q): -1.619 -0.005 -0.024 -1.116 -0.100 -0.483 RESID 489 (V): -1.286 -0.081 -0.754 1.877 -1.356 -0.031 RESID 490 (I): 2.943 0.361 ----- ----- ----- 0.058 RESID 491 (E): ----- 0.246 -2.499 -2.463 0.963 ----- RESID 492 (D): -3.992 0.064 ----- 0.168 3.042 -1.026 RESID 493 (P): ----- ----- 2.101 0.997 -1.655 ----- RESID 494 (C): 1.234 ----- ----- ----- ----- -1.031 RESID 495 (F): ----- ----- ----- ----- -2.641 ----- RESID 500 (V): ----- ----- 0.052 ----- ----- ----- RESID 501 (E): -1.324 ----- 0.549 ----- ----- 0.168 RESID 502 (A): -0.448 0.138 1.763 0.600 0.124 0.848 RESID 503 (Y): -0.632 0.132 -0.219 2.662 0.923 0.127 RESID 504 (R): 2.966 -0.278 0.460 0.945 0.267 1.007 RESID 505 (Q): -3.018 -0.250 0.014 0.187 -1.048 0.141 RESID 506 (G): -2.164 ----- 0.387 0.472 ----- -0.286 RESID 507 (R): 3.182 -0.442 -3.157 1.889 -0.982 0.381 RESID 508 (I): 0.909 0.404 2.639 -0.118 2.981 -0.502 RESID 509 (Q): -0.384 0.065 -1.063 -0.720 -0.394 0.528 RESID 510 (A): 2.477 0.072 -0.940 -0.024 -1.138 0.337 RESID 511 (T): 0.274 -0.157 -0.923 0.187 0.361 1.215 RESID 512 (T): 13.553 0.525 -0.879 -0.998 0.080 0.225 RESID 513 (D): -3.189 0.035 3.325 -1.825 0.474 -0.502 RESID 514 (I): 1.379 -0.295 -0.468 1.602 0.091 0.657 RESID 515 (F): 0.070 0.128 -0.016 -0.535 -0.890 -0.589 RESID 516 (K): 0.969 0.315 0.302 -0.844 2.102 -0.119 RESID 517 (A): 0.638 -0.038 ----- 0.755 0.099 0.041 RESID 518 (G): ----- ----- 0.713 1.355 ----- ----- RESID 519 (L): 1.979 0.251 -0.985 -1.854 -0.478 0.803 RESID 520 (T): 3.174 0.451 ----- -3.797 3.105 0.695 RESID 522 (C): ----- 0.080 1.671 -0.738 5.425 ----- RESID 523 (H): 5.141 0.024 1.881 -0.447 3.271 -0.558 RESID 524 (L): -0.282 -0.157 1.578 0.195 0.234 -0.190 RESID 525 (N): -0.348 0.156 -0.280 -0.525 -0.134 0.031 RESID 526 (Q): 1.406 -0.387 -1.485 0.913 -0.430 -0.394 RESID 527 (L): -4.549 -0.351 1.319 -1.138 0.936 -1.276 RESID 528 (R): 0.684 -0.190 ----- 1.443 0.937 0.204 RESID 529 (P): ----- 0.146 -0.805 0.355 -0.188 ----- RESID 530 (L): -1.676 0.037 0.080 -1.439 0.439 -1.152 RESID 531 (K): 0.924 -0.027 -2.274 -0.102 -1.127 0.505 RESID 532 (V): 1.130 -1.270 -0.643 2.492 0.939 -0.852 RESID 533 (R): -4.504 0.150 -1.946 -1.745 -0.709 0.408 RESID 534 (A): 4.525 0.083 1.518 0.472 2.146 1.071 RESID 535 (N): 0.836 0.604 -1.505 -0.687 1.506 0.283 RESID 536 (L): 5.286 0.811 -0.542 0.098 -2.536 1.662 RESID 537 (V): 1.609 -0.342 0.363 1.000 -0.516 0.965 RESID 538 (V): 2.340 0.457 ----- -1.673 -0.976 0.831 RESID 539 (P): ----- 0.263 0.079 -0.221 1.783 ----- RESID 540 (M): -4.558 -0.484 -0.041 0.730 -0.929 0.471 RESID 541 (V): 4.268 -0.169 0.464 0.926 -0.928 0.323 RESID 542 (I): 3.175 -0.008 0.786 0.189 -0.177 -0.464 RESID 543 (D): 2.077 -0.057 ----- 0.602 -0.378 0.765 RESID 544 (D): ----- -0.007 -0.056 -0.082 0.589 ----- RESID 545 (Q): 1.096 ----- ----- -0.962 ----- 0.201 RESID 546 (L): ----- ----- -1.243 ----- ----- ----- RESID 547 (F): 1.789 -0.092 1.382 1.340 -1.413 0.829 RESID 548 (G): -1.912 ----- -1.938 0.500 ----- 0.352 RESID 549 (L): 0.243 0.052 -1.416 -1.677 -2.107 1.564 RESID 550 (L): 4.484 0.213 -1.475 -0.506 0.497 1.011 RESID 551 (I): 3.493 0.081 -0.696 0.403 1.233 0.552 RESID 552 (A): 1.073 0.514 0.109 -1.017 2.743 1.669 RESID 553 (H): -7.149 0.978 2.519 -2.619 4.782 1.023 RESID 554 (Q): -0.355 0.178 -1.006 1.081 1.612 -0.299 RESID 555 (A): 5.665 0.175 -0.243 -0.371 1.693 2.933 RESID 556 (S): -1.223 -0.495 1.354 1.341 -0.949 0.114 RESID 557 (E): 0.765 ----- ----- -0.775 0.824 -0.274 RESID 558 (P): ----- -0.240 -0.935 -0.119 0.609 ----- RESID 559 (R): -0.317 -0.407 -3.506 1.461 1.634 -0.140 RESID 560 (Q): 3.236 0.722 0.789 -0.969 -0.792 0.092 RESID 561 (W): 6.733 0.027 -0.343 -0.508 -0.769 0.695 RESID 562 (Q): 3.401 -0.091 0.083 0.154 -0.279 1.327 RESID 563 (E): -2.232 -0.112 0.978 0.651 -0.459 0.125 RESID 564 (I): -3.058 0.211 -0.735 -0.102 1.283 0.302 RESID 565 (E): -0.188 -0.167 -1.650 -1.123 0.034 -1.637 RESID 566 (I): -1.257 -0.334 0.964 0.684 0.518 -0.703 RESID 567 (D): 0.562 -0.009 0.245 0.254 0.412 0.639 RESID 568 (Q): -0.798 0.043 0.582 0.616 0.615 0.175 RESID 569 (F): 3.915 0.106 -0.083 0.622 1.319 0.613 RESID 570 (S): -0.570 0.188 0.446 0.061 0.157 0.466 RESID 571 (E): 2.489 0.182 -0.278 0.259 -0.047 0.398 RESID 572 (L): 2.077 0.066 0.072 0.246 -0.282 0.177 RESID 573 (A): 0.059 -0.174 0.436 0.887 1.132 0.424 RESID 574 (S): 2.735 0.214 0.892 0.834 -0.609 0.399 RESID 575 (T): 1.169 0.102 0.449 -0.503 0.035 0.594 RESID 576 (G): -0.190 ----- -1.529 0.593 ----- 0.910 RESID 577 (S): 0.093 -0.129 ----- 1.022 ----- 1.000 RESID 578 (L): ----- -0.239 0.289 0.525 0.263 ----- RESID 579 (V): 3.782 ----- ----- ----- -0.180 1.584 RESID 584 (H): ----- 0.055 -0.240 -0.911 0.304 ----- RESID 585 (F): 1.052 0.152 0.595 -1.005 0.244 0.109 RESID 586 (L): 0.144 0.125 0.415 -0.715 0.540 -0.259 RESID 587 (E): 2.479 0.221 -0.616 -0.842 0.775 0.175 RESID 588 (Q): -0.433 0.135 -0.823 -1.266 0.769 0.503 RESID 589 (T): -1.639 0.155 -1.446 -2.283 0.782 0.254 RESID 590 (I): 1.524 0.216 -0.583 -2.168 0.698 0.352 RESID 591 (A): 3.545 0.038 -0.370 -1.001 0.832 0.264 RESID 592 (S): 0.493 0.007 0.624 -0.621 0.197 0.360 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 127 Average Difference: -0.610 +/- 3.045 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 139 Average Difference: -0.065 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 128 Average Difference: 0.035 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 137 Average Difference: 0.116 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 133 Average Difference: -0.337 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 127 Average Difference: -0.252 +/- 0.667 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 431 (A): HA 4.315 4.315 4.307 0.008 RESID 431 (A): C 177.643 177.643 177.364 0.279 RESID 431 (A): CA 52.380 52.380 51.776 0.604 RESID 431 (A): CB 19.190 19.190 19.367 -0.177 RESID 432 (V): N 120.312 120.312 124.986 -4.674 RESID 432 (V): HA 4.019 4.019 4.058 -0.039 RESID 432 (V): C 175.763 175.763 177.348 -1.585 RESID 432 (V): CA 62.234 62.234 64.309 -2.075 RESID 432 (V): CB 33.009 33.009 32.700 0.309 RESID 432 (V): H 8.178 8.178 8.639 -0.461 RESID 433 (Q): N 124.379 124.379 119.645 4.734 RESID 433 (Q): CB 29.519 29.519 28.137 1.383 RESID 433 (Q): H 8.502 8.502 8.506 -0.004 RESID 435 (S): HA 4.069 4.069 4.276 -0.207 RESID 435 (S): C 178.994 178.994 175.765 3.229 RESID 435 (S): CA 60.511 60.511 60.856 -0.345 RESID 435 (S): CB 62.860 62.860 62.986 -0.126 RESID 436 (E): N 119.753 119.753 119.364 0.389 RESID 436 (E): HA 4.293 4.293 4.216 0.077 RESID 436 (E): C 176.644 176.644 175.613 1.031 RESID 436 (E): CA 56.016 56.016 56.253 -0.237 RESID 436 (E): CB 30.335 30.335 29.589 0.746 RESID 436 (E): H 7.805 7.805 7.743 0.062 RESID 437 (L): N 120.618 120.618 122.015 -1.397 RESID 437 (L): HA 4.150 4.150 4.218 -0.068 RESID 437 (L): CA 55.497 55.497 55.289 0.208 RESID 437 (L): CB 43.460 43.460 42.025 1.435 RESID 437 (L): H 7.352 7.352 7.266 0.086 RESID 440 (R): HA 3.240 3.240 3.984 -0.744 RESID 440 (R): C 175.895 175.895 177.854 -1.959 RESID 440 (R): CA 60.040 60.040 59.689 0.351 RESID 440 (R): CB 30.218 30.218 30.528 -0.310 RESID 441 (Q): N 117.761 117.761 117.640 0.121 RESID 441 (Q): HA 3.894 3.894 4.295 -0.401 RESID 441 (Q): C 177.959 177.959 178.099 -0.140 RESID 441 (Q): CA 58.904 58.904 58.970 -0.066 RESID 441 (Q): CB 27.387 27.387 28.137 -0.750 RESID 441 (Q): H 8.075 8.075 8.091 -0.016 RESID 442 (A): N 120.325 120.325 123.662 -3.337 RESID 442 (A): HA 4.142 4.142 4.114 0.028 RESID 442 (A): C 181.535 181.535 179.847 1.688 RESID 442 (A): CA 54.843 54.843 55.217 -0.374 RESID 442 (A): CB 18.746 18.746 18.198 0.548 RESID 442 (A): H 7.859 7.859 7.454 0.405 RESID 443 (I): N 120.878 120.878 114.624 6.254 RESID 443 (I): HA 3.412 3.412 3.658 -0.246 RESID 443 (I): C 177.554 177.554 177.535 0.019 RESID 443 (I): CA 65.839 65.839 64.460 1.379 RESID 443 (I): CB 37.236 37.236 37.209 0.027 RESID 443 (I): H 7.668 7.668 7.492 0.176 RESID 444 (F): N 119.157 119.157 120.952 -1.795 RESID 444 (F): HA 4.364 4.364 4.290 0.074 RESID 444 (F): C 178.054 178.054 177.691 0.363 RESID 444 (F): CA 58.952 58.952 61.266 -2.314 RESID 444 (F): CB 37.948 37.948 38.953 -1.005 RESID 444 (F): H 8.128 8.128 7.440 0.688 RESID 445 (E): N 116.382 116.382 119.135 -2.753 RESID 445 (E): HA 3.985 3.985 4.048 -0.063 RESID 445 (E): C 179.563 179.563 179.459 0.104 RESID 445 (E): CA 59.156 59.156 59.499 -0.343 RESID 445 (E): CB 29.177 29.177 29.479 -0.301 RESID 445 (E): H 8.711 8.711 9.115 -0.404 RESID 446 (T): N 118.118 118.118 116.925 1.193 RESID 446 (T): HA 4.066 4.066 4.071 -0.005 RESID 446 (T): C 175.861 175.861 176.362 -0.501 RESID 446 (T): CA 67.041 67.041 66.517 0.524 RESID 446 (T): CB 68.218 68.218 68.829 -0.611 RESID 446 (T): H 8.105 8.105 7.801 0.304 RESID 447 (L): N 121.874 121.874 121.871 0.003 RESID 447 (L): HA 3.852 3.852 3.857 -0.005 RESID 447 (L): C 179.512 179.512 178.787 0.725 RESID 447 (L): CA 58.956 58.956 58.019 0.937 RESID 447 (L): CB 42.493 42.493 41.281 1.212 RESID 447 (L): H 8.552 8.552 7.411 1.141 RESID 448 (V): N 108.313 108.313 118.357 -10.044 RESID 448 (V): HA 4.039 4.039 3.706 0.333 RESID 448 (V): C 177.323 177.323 176.719 0.604 RESID 448 (V): CA 64.562 64.562 66.016 -1.454 RESID 448 (V): CB 30.055 30.055 31.684 -1.629 RESID 448 (V): H 7.695 7.695 7.584 0.111 RESID 449 (A): N 124.683 124.683 121.677 3.006 RESID 449 (A): HA 4.246 4.246 4.013 0.233 RESID 449 (A): C 181.275 181.275 179.949 1.326 RESID 449 (A): CA 55.054 55.054 55.385 -0.331 RESID 449 (A): CB 18.528 18.528 18.087 0.441 RESID 449 (A): H 7.421 7.421 7.513 -0.092 RESID 450 (K): N 118.092 118.092 118.882 -0.790 RESID 450 (K): HA 4.170 4.170 4.169 0.001 RESID 450 (K): C 180.083 180.083 179.524 0.559 RESID 450 (K): CA 58.219 58.219 59.141 -0.922 RESID 450 (K): CB 31.697 31.697 32.628 -0.931 RESID 450 (K): H 8.806 8.806 8.114 0.692 RESID 451 (G): N 108.217 108.217 108.246 -0.029 RESID 451 (G): C 173.724 173.724 175.885 -2.161 RESID 451 (G): CA 47.965 47.965 47.482 0.483 RESID 451 (G): H 8.816 8.816 8.842 -0.026 RESID 452 (R): N 122.310 122.310 121.917 0.393 RESID 452 (R): HA 4.100 4.100 3.964 0.136 RESID 452 (R): C 178.908 178.908 177.646 1.262 RESID 452 (R): CA 60.504 60.504 59.625 0.879 RESID 452 (R): CB 30.208 30.208 30.204 0.004 RESID 452 (R): H 8.190 8.190 8.246 -0.056 RESID 453 (E): N 119.749 119.749 118.245 1.504 RESID 453 (E): HA 4.076 4.076 4.160 -0.084 RESID 453 (E): C 178.638 178.638 178.816 -0.178 RESID 453 (E): CA 58.999 58.999 58.852 0.147 RESID 453 (E): CB 30.188 30.188 29.748 0.440 RESID 453 (E): H 7.872 7.872 7.488 0.384 RESID 454 (L): N 119.235 119.235 118.847 0.388 RESID 454 (L): HA 4.157 4.157 4.109 0.048 RESID 454 (L): C 178.446 178.446 178.796 -0.350 RESID 454 (L): CA 57.868 57.868 57.833 0.035 RESID 454 (L): CB 43.001 43.001 42.521 0.480 RESID 454 (L): H 8.275 8.275 8.392 -0.117 RESID 455 (L): N 112.983 112.983 115.106 -2.123 RESID 455 (L): HA 4.406 4.406 4.358 0.048 RESID 455 (L): C 177.047 177.047 176.839 0.208 RESID 455 (L): CA 54.730 54.730 55.595 -0.865 RESID 455 (L): CB 43.848 43.848 42.492 1.356 RESID 455 (L): H 7.393 7.393 8.350 -0.957 RESID 456 (A): N 124.090 124.090 117.038 7.052 RESID 456 (A): HA 4.239 4.239 4.039 0.200 RESID 456 (A): C 177.010 177.010 177.349 -0.339 RESID 456 (A): CA 52.955 52.955 52.691 0.264 RESID 456 (A): CB 16.479 16.479 16.344 0.135 RESID 456 (A): H 8.567 8.567 7.655 0.912 RESID 457 (C): N 111.388 111.388 116.244 -4.856 RESID 457 (C): HA 5.658 5.658 4.536 1.122 RESID 457 (C): C 173.094 173.094 175.044 -1.950 RESID 457 (C): CA 54.770 54.770 58.722 -3.952 RESID 457 (C): CB 29.803 29.803 29.174 0.629 RESID 457 (C): H 6.942 6.942 7.743 -0.801 RESID 458 (D): N 117.058 117.058 119.914 -2.856 RESID 458 (D): HA 4.808 4.808 4.773 0.035 RESID 458 (D): C 175.313 175.313 175.224 0.089 RESID 458 (D): CA 57.780 57.780 54.587 3.193 RESID 458 (D): CB 42.699 42.699 43.373 -0.673 RESID 458 (D): H 7.157 7.157 8.343 -1.186 RESID 459 (R): N 117.570 117.570 117.663 -0.093 RESID 459 (R): HA 5.396 5.396 4.630 0.766 RESID 459 (R): C 174.465 174.465 173.832 0.633 RESID 459 (R): CA 55.628 55.628 55.502 0.126 RESID 459 (R): CB 35.127 35.127 33.835 1.292 RESID 459 (R): H 7.946 7.946 7.581 0.365 RESID 460 (V): N 126.878 126.878 123.159 3.719 RESID 460 (V): HA 5.410 5.410 4.717 0.693 RESID 460 (V): C 174.698 174.698 173.863 0.835 RESID 460 (V): CA 61.229 61.229 61.365 -0.136 RESID 460 (V): CB 35.335 35.335 36.119 -0.784 RESID 460 (V): H 9.200 9.200 8.923 0.277 RESID 461 (I): N 120.070 120.070 119.638 0.432 RESID 461 (I): HA 5.198 5.198 4.755 0.443 RESID 461 (I): C 174.647 174.647 173.527 1.120 RESID 461 (I): CA 59.112 59.112 59.904 -0.792 RESID 461 (I): CB 42.959 42.959 42.077 0.882 RESID 461 (I): H 9.247 9.247 8.612 0.635 RESID 462 (V): N 118.676 118.676 121.268 -2.592 RESID 462 (V): HA 4.668 4.668 4.711 -0.043 RESID 462 (V): C 173.970 173.970 175.162 -1.192 RESID 462 (V): CA 61.528 61.528 60.514 1.014 RESID 462 (V): CB 33.865 33.865 33.522 0.343 RESID 462 (V): H 7.400 7.400 8.796 -1.396 RESID 463 (Y): N 131.551 131.551 126.271 5.280 RESID 463 (Y): HA 4.937 4.937 5.482 -0.545 RESID 463 (Y): C 173.196 173.196 172.624 0.572 RESID 463 (Y): CA 55.589 55.589 55.998 -0.409 RESID 463 (Y): CB 41.849 41.849 42.549 -0.700 RESID 463 (Y): H 8.782 8.782 7.913 0.869 RESID 464 (A): N 127.436 127.436 123.810 3.626 RESID 464 (A): HA 4.418 4.418 4.467 -0.049 RESID 464 (A): C 175.095 175.095 174.635 0.460 RESID 464 (A): CA 50.422 50.422 49.773 0.649 RESID 464 (A): CB 22.676 22.676 22.363 0.313 RESID 464 (A): H 8.295 8.295 8.192 0.103 RESID 465 (F): N 116.385 116.385 117.801 -1.416 RESID 465 (F): HA 4.434 4.434 5.549 -1.115 RESID 465 (F): C 176.189 176.189 174.536 1.653 RESID 465 (F): CA 56.771 56.771 55.212 1.559 RESID 465 (F): CB 42.082 42.082 39.710 2.372 RESID 465 (F): H 7.426 7.426 8.315 -0.889 RESID 466 (D): N 121.980 121.980 124.808 -2.828 RESID 466 (D): HA 4.765 4.765 4.271 0.494 RESID 466 (D): C 178.212 178.212 177.284 0.928 RESID 466 (D): CA 52.007 52.007 53.621 -1.614 RESID 466 (D): CB 41.201 41.201 42.252 -1.051 RESID 466 (D): H 8.012 8.012 7.979 0.033 RESID 467 (D): N 116.915 116.915 117.676 -0.761 RESID 467 (D): HA 4.146 4.146 4.391 -0.245 RESID 467 (D): C 176.189 176.189 175.022 1.167 RESID 467 (D): CA 56.172 56.172 54.763 1.409 RESID 467 (D): CB 40.189 40.189 40.074 0.115 RESID 467 (D): H 8.335 8.335 8.488 -0.153 RESID 468 (N): N 116.918 116.918 116.307 0.611 RESID 468 (N): HA 4.689 4.689 4.313 0.376 RESID 468 (N): C 174.068 174.068 174.628 -0.560 RESID 468 (N): CA 52.711 52.711 52.392 0.319 RESID 468 (N): CB 39.418 39.418 38.925 0.493 RESID 468 (N): H 8.237 8.237 7.940 0.297 RESID 469 (Y): N 113.180 113.180 113.551 -0.371 RESID 469 (Y): HA 3.614 3.614 4.239 -0.625 RESID 469 (Y): C 173.766 173.766 174.332 -0.566 RESID 469 (Y): CA 60.636 60.636 58.478 2.158 RESID 469 (Y): CB 34.697 34.697 35.344 -0.647 RESID 469 (Y): H 7.975 7.975 7.225 0.750 RESID 470 (V): N 120.871 120.871 118.792 2.079 RESID 470 (V): HA 4.100 4.100 4.312 -0.212 RESID 470 (V): CA 63.555 63.555 61.624 1.931 RESID 470 (V): CB 31.054 31.054 33.011 -1.957 RESID 470 (V): H 8.354 8.354 7.331 1.023 RESID 474 (V): HA 4.288 4.288 3.645 0.643 RESID 474 (V): C 175.489 175.489 175.888 -0.399 RESID 474 (V): CA 61.669 61.669 64.980 -3.311 RESID 474 (V): CB 32.382 32.382 31.840 0.542 RESID 475 (A): N 118.920 118.920 118.695 0.225 RESID 475 (A): HA 4.552 4.552 4.614 -0.062 RESID 475 (A): C 174.363 174.363 174.714 -0.351 RESID 475 (A): CA 52.023 52.023 51.672 0.350 RESID 475 (A): CB 23.339 23.339 21.335 2.004 RESID 475 (A): H 7.321 7.321 7.286 0.035 RESID 476 (E): N 121.933 121.933 122.579 -0.646 RESID 476 (E): HA 5.128 5.128 4.597 0.531 RESID 476 (E): C 173.921 173.921 174.992 -1.071 RESID 476 (E): CA 55.372 55.372 55.033 0.339 RESID 476 (E): CB 35.144 35.144 32.803 2.341 RESID 476 (E): H 8.969 8.969 8.569 0.400 RESID 477 (S): N 121.397 121.397 122.933 -1.536 RESID 477 (S): HA 4.855 4.855 4.937 -0.082 RESID 477 (S): C 173.315 173.315 172.852 0.463 RESID 477 (S): CA 56.600 56.600 57.588 -0.988 RESID 477 (S): CB 64.022 64.022 64.773 -0.751 RESID 477 (S): H 9.069 9.069 9.006 0.063 RESID 478 (V): N 128.194 128.194 121.109 7.085 RESID 478 (V): HA 5.287 5.287 4.492 0.795 RESID 478 (V): C 173.093 173.093 175.174 -2.081 RESID 478 (V): CA 58.849 58.849 59.646 -0.797 RESID 478 (V): CB 35.764 35.764 34.193 1.571 RESID 478 (V): H 9.081 9.081 8.471 0.610 RESID 479 (A): N 129.566 129.566 130.108 -0.542 RESID 479 (A): HA 4.358 4.358 4.345 0.013 RESID 479 (A): C 176.760 176.760 177.639 -0.879 RESID 479 (A): CA 52.215 52.215 52.179 0.036 RESID 479 (A): CB 20.082 20.082 19.715 0.367 RESID 479 (A): H 8.688 8.688 8.345 0.343 RESID 480 (E): N 120.391 120.391 120.330 0.061 RESID 480 (E): HA 4.011 4.011 4.085 -0.074 RESID 480 (E): C 177.201 177.201 177.463 -0.262 RESID 480 (E): CA 58.178 58.178 58.340 -0.161 RESID 480 (E): CB 29.829 29.829 29.796 0.033 RESID 480 (E): H 8.531 8.531 8.577 -0.046 RESID 481 (G): N 110.913 110.913 110.236 0.677 RESID 481 (G): C 174.000 174.000 174.207 -0.207 RESID 481 (G): CA 44.644 44.644 44.312 0.332 RESID 481 (G): H 8.557 8.557 8.694 -0.137 RESID 482 (W): N 119.571 119.571 122.672 -3.101 RESID 482 (W): HA 5.200 5.200 5.011 0.189 RESID 482 (W): CA 53.641 53.641 54.396 -0.755 RESID 482 (W): CB 29.556 29.556 29.486 0.070 RESID 482 (W): H 7.066 7.066 7.155 -0.089 RESID 484 (Q): CB 28.700 28.700 28.976 -0.276 RESID 485 (A): HA 4.021 4.021 4.233 -0.212 RESID 485 (A): C 180.181 180.181 178.874 1.307 RESID 485 (A): CA 55.328 55.328 53.966 1.362 RESID 485 (A): CB 18.537 18.537 18.783 -0.246 RESID 486 (R): N 114.901 114.901 119.016 -4.115 RESID 486 (R): HA 4.104 4.104 4.016 0.088 RESID 486 (R): C 176.165 176.165 176.733 -0.568 RESID 486 (R): CA 58.068 58.068 58.822 -0.754 RESID 486 (R): CB 29.624 29.624 29.906 -0.282 RESID 486 (R): H 8.998 8.998 8.200 0.798 RESID 487 (D): N 117.227 117.227 116.840 0.387 RESID 487 (D): HA 4.724 4.724 4.601 0.123 RESID 487 (D): C 175.859 175.859 176.380 -0.521 RESID 487 (D): CA 54.873 54.873 55.577 -0.704 RESID 487 (D): CB 41.415 41.415 41.085 0.330 RESID 487 (D): H 7.424 7.424 7.796 -0.372 RESID 488 (Q): N 117.558 117.558 118.606 -1.048 RESID 488 (Q): HA 4.471 4.471 4.503 -0.032 RESID 488 (Q): C 175.010 175.010 174.952 0.058 RESID 488 (Q): CA 54.037 54.037 54.964 -0.927 RESID 488 (Q): CB 29.989 29.989 29.996 -0.007 RESID 488 (Q): H 7.548 7.548 8.261 -0.713 RESID 489 (V): N 122.991 122.991 124.719 -1.728 RESID 489 (V): HA 4.102 4.102 4.201 -0.099 RESID 489 (V): C 175.471 175.471 175.444 0.027 RESID 489 (V): CA 62.947 62.947 61.338 1.609 RESID 489 (V): CB 31.473 31.473 32.917 -1.444 RESID 489 (V): H 8.426 8.426 8.480 -0.054 RESID 490 (I): N 128.401 128.401 129.381 -0.980 RESID 490 (I): HA 4.310 4.310 3.803 0.507 RESID 490 (I): H 8.474 8.474 8.514 -0.040 RESID 491 (E): HA 4.361 4.361 4.121 0.240 RESID 491 (E): C 174.175 174.175 176.482 -2.307 RESID 491 (E): CA 54.874 54.874 57.833 -2.959 RESID 491 (E): CB 31.063 31.063 29.819 1.244 RESID 492 (D): N 117.270 117.270 120.868 -3.598 RESID 492 (D): HA 4.730 4.730 4.614 0.116 RESID 492 (D): CA 52.914 52.914 51.858 1.056 RESID 492 (D): CB 44.223 44.223 41.178 3.045 RESID 492 (D): H 6.870 6.870 8.017 -1.147 RESID 493 (P): C 178.700 178.700 176.686 2.014 RESID 493 (P): CA 63.429 63.429 62.184 1.244 RESID 493 (P): CB 32.064 32.064 33.353 -1.289 RESID 494 (C): N 121.800 121.800 118.718 3.082 RESID 494 (C): H 8.010 8.010 8.681 -0.671 RESID 495 (F): CB 36.800 36.800 39.292 -2.492 RESID 500 (V): C 177.132 177.132 177.735 -0.603 RESID 501 (E): N 117.783 117.783 120.283 -2.500 RESID 501 (E): C 178.329 178.329 178.740 -0.411 RESID 501 (E): H 8.169 8.169 7.764 0.405 RESID 502 (A): N 120.877 120.877 121.364 -0.487 RESID 502 (A): HA 3.976 3.976 3.967 0.009 RESID 502 (A): C 181.216 181.216 178.744 2.472 RESID 502 (A): CA 55.113 55.113 54.850 0.263 RESID 502 (A): CB 17.660 17.660 18.515 -0.855 RESID 502 (A): H 7.982 7.982 8.384 -0.402 RESID 503 (Y): N 116.217 116.217 117.018 -0.801 RESID 503 (Y): HA 4.440 4.440 4.378 0.062 RESID 503 (Y): C 178.488 178.488 178.579 -0.091 RESID 503 (Y): CA 62.517 62.517 60.442 2.075 RESID 503 (Y): CB 38.834 38.834 38.236 0.598 RESID 503 (Y): H 7.310 7.310 7.320 -0.010 RESID 504 (R): N 122.384 122.384 119.947 2.437 RESID 504 (R): HA 3.748 3.748 3.998 -0.250 RESID 504 (R): C 177.207 177.207 177.182 0.025 RESID 504 (R): CA 59.734 59.734 59.094 0.640 RESID 504 (R): CB 30.200 30.200 29.934 0.266 RESID 504 (R): H 8.424 8.424 7.909 0.515 RESID 505 (Q): N 112.682 112.682 115.829 -3.147 RESID 505 (Q): HA 4.220 4.220 4.288 -0.068 RESID 505 (Q): C 176.342 176.342 176.593 -0.251 RESID 505 (Q): CA 55.587 55.587 56.063 -0.476 RESID 505 (Q): CB 28.591 28.591 29.183 -0.592 RESID 505 (Q): H 7.436 7.436 7.406 0.030 RESID 506 (G): N 107.068 107.068 108.776 -1.708 RESID 506 (G): C 174.202 174.202 174.551 -0.349 RESID 506 (G): CA 45.499 45.499 45.374 0.125 RESID 506 (G): H 7.910 7.910 8.379 -0.469 RESID 507 (R): N 123.044 123.044 120.318 2.726 RESID 507 (R): HA 3.857 3.857 4.161 -0.304 RESID 507 (R): C 172.375 172.375 176.125 -3.750 RESID 507 (R): CA 57.969 57.969 56.951 1.018 RESID 507 (R): CB 30.269 30.269 31.096 -0.827 RESID 507 (R): H 7.934 7.934 7.836 0.098 RESID 508 (I): N 120.600 120.600 119.880 0.720 RESID 508 (I): HA 4.819 4.819 4.253 0.566 RESID 508 (I): C 177.238 177.238 174.915 2.323 RESID 508 (I): CA 59.801 59.801 60.565 -0.764 RESID 508 (I): CB 41.877 41.877 39.300 2.577 RESID 508 (I): H 7.572 7.572 8.062 -0.490 RESID 509 (Q): N 127.676 127.676 127.474 0.202 RESID 509 (Q): HA 4.761 4.761 4.657 0.104 RESID 509 (Q): C 172.804 172.804 173.583 -0.779 RESID 509 (Q): CA 54.158 54.158 54.546 -0.388 RESID 509 (Q): CB 31.078 31.078 31.000 0.078 RESID 509 (Q): H 8.894 8.894 8.420 0.474 RESID 510 (A): N 132.910 132.910 130.623 2.287 RESID 510 (A): HA 4.912 4.912 4.716 0.196 RESID 510 (A): C 175.581 175.581 176.557 -0.976 RESID 510 (A): CA 51.180 51.180 51.314 -0.134 RESID 510 (A): CB 19.939 19.939 20.679 -0.740 RESID 510 (A): H 9.110 9.110 8.745 0.365 RESID 511 (T): N 123.543 123.543 122.851 0.692 RESID 511 (T): HA 4.636 4.636 4.828 -0.192 RESID 511 (T): C 174.690 174.690 175.563 -0.873 RESID 511 (T): CA 61.883 61.883 61.671 0.212 RESID 511 (T): CB 69.826 69.826 69.700 0.126 RESID 511 (T): H 9.525 9.525 8.299 1.226 RESID 512 (T): N 129.502 129.502 115.375 14.127 RESID 512 (T): HA 4.524 4.524 3.961 0.563 RESID 512 (T): C 172.791 172.791 173.703 -0.912 RESID 512 (T): CA 63.974 63.974 64.694 -0.720 RESID 512 (T): CB 69.199 69.199 69.131 0.068 RESID 512 (T): H 9.024 9.024 8.786 0.238 RESID 513 (D): N 113.203 113.203 116.560 -3.357 RESID 513 (D): HA 4.891 4.891 4.796 0.095 RESID 513 (D): C 179.282 179.282 175.656 3.626 RESID 513 (D): CA 51.637 51.637 53.231 -1.595 RESID 513 (D): CB 42.591 42.591 42.024 0.567 RESID 513 (D): H 7.263 7.263 7.733 -0.470 RESID 514 (I): N 122.554 122.554 120.817 1.737 RESID 514 (I): HA 3.595 3.595 3.872 -0.277 RESID 514 (I): C 175.984 175.984 176.679 -0.695 RESID 514 (I): CA 64.552 64.552 63.387 1.165 RESID 514 (I): CB 37.796 37.796 37.794 0.002 RESID 514 (I): H 9.465 9.465 8.701 0.764 RESID 515 (F): N 117.573 117.573 117.819 -0.246 RESID 515 (F): HA 4.399 4.399 4.229 0.170 RESID 515 (F): C 176.347 176.347 176.348 -0.001 RESID 515 (F): CA 59.346 59.346 60.101 -0.755 RESID 515 (F): CB 37.709 37.709 38.600 -0.891 RESID 515 (F): H 7.804 7.804 8.362 -0.558 RESID 516 (K): N 118.690 118.690 117.454 1.236 RESID 516 (K): HA 4.692 4.692 4.384 0.308 RESID 516 (K): C 175.821 175.821 175.472 0.349 RESID 516 (K): CA 54.851 54.851 55.607 -0.756 RESID 516 (K): CB 33.855 33.855 31.826 2.029 RESID 516 (K): H 7.559 7.559 7.626 -0.067 RESID 517 (A): N 121.471 121.471 120.889 0.582 RESID 517 (A): HA 4.530 4.530 4.545 -0.015 RESID 517 (A): CA 52.124 52.124 51.251 0.873 RESID 517 (A): CB 20.974 20.974 20.684 0.290 RESID 517 (A): H 7.219 7.219 7.217 0.002 RESID 518 (G): C 175.423 175.423 174.782 0.641 RESID 518 (G): CA 46.692 46.692 45.377 1.315 RESID 519 (L): N 119.857 119.857 118.676 1.181 RESID 519 (L): HA 4.348 4.348 4.088 0.260 RESID 519 (L): C 177.704 177.704 178.892 -1.188 RESID 519 (L): CA 54.535 54.535 56.213 -1.678 RESID 519 (L): CB 41.174 41.174 41.221 -0.047 RESID 519 (L): H 8.531 8.531 7.767 0.764 RESID 520 (T): N 113.386 113.386 108.790 4.596 RESID 520 (T): HA 4.260 4.260 3.731 0.529 RESID 520 (T): CA 61.653 61.653 63.747 -2.094 RESID 520 (T): CB 71.260 71.260 68.048 3.212 RESID 520 (T): H 9.352 9.352 8.590 0.762 RESID 522 (C): HA 4.385 4.385 4.328 0.057 RESID 522 (C): C 175.903 175.903 174.107 1.796 RESID 522 (C): CA 58.664 58.664 59.042 -0.378 RESID 522 (C): CB 31.785 31.785 25.925 5.860 RESID 523 (H): N 125.416 125.416 120.326 5.090 RESID 523 (H): HA 4.430 4.430 4.380 0.050 RESID 523 (H): C 178.292 178.292 176.348 1.944 RESID 523 (H): CA 55.874 55.874 56.325 -0.451 RESID 523 (H): CB 33.792 33.792 30.651 3.141 RESID 523 (H): H 7.210 7.210 7.729 -0.519 RESID 524 (L): N 120.382 120.382 120.368 0.014 RESID 524 (L): HA 3.447 3.447 3.572 -0.125 RESID 524 (L): C 179.772 179.772 178.035 1.737 RESID 524 (L): CA 58.643 58.643 58.607 0.036 RESID 524 (L): CB 41.395 41.395 41.026 0.369 RESID 524 (L): H 8.407 8.407 8.569 -0.162 RESID 525 (N): N 115.617 115.617 116.955 -1.338 RESID 525 (N): HA 4.474 4.474 4.413 0.061 RESID 525 (N): C 176.493 176.493 176.657 -0.164 RESID 525 (N): CA 55.154 55.154 55.795 -0.641 RESID 525 (N): CB 38.056 38.056 38.082 -0.026 RESID 525 (N): H 8.540 8.540 8.293 0.247 RESID 526 (Q): N 116.828 116.828 115.205 1.623 RESID 526 (Q): HA 4.004 4.004 4.347 -0.343 RESID 526 (Q): C 175.549 175.549 176.756 -1.207 RESID 526 (Q): CA 57.483 57.483 56.958 0.525 RESID 526 (Q): CB 29.433 29.433 29.889 -0.456 RESID 526 (Q): H 7.492 7.492 7.771 -0.279 RESID 527 (L): N 115.200 115.200 119.596 -4.396 RESID 527 (L): HA 4.064 4.064 4.457 -0.393 RESID 527 (L): C 178.808 178.808 177.746 1.062 RESID 527 (L): CA 55.460 55.460 55.999 -0.539 RESID 527 (L): CB 43.643 43.643 42.652 0.991 RESID 527 (L): H 6.803 6.803 8.281 -1.478 RESID 528 (R): N 121.174 121.174 120.843 0.331 RESID 528 (R): HA 4.230 4.230 4.378 -0.148 RESID 528 (R): CA 61.240 61.240 59.452 1.788 RESID 528 (R): CB 28.670 28.670 27.689 0.981 RESID 528 (R): H 8.763 8.763 8.670 0.093 RESID 529 (P): HA 4.397 4.397 4.250 0.147 RESID 529 (P): C 176.672 176.672 177.191 -0.519 RESID 529 (P): CA 65.693 65.693 65.356 0.337 RESID 529 (P): CB 30.983 30.983 31.013 -0.030 RESID 530 (L): N 112.952 112.952 113.555 -0.603 RESID 530 (L): HA 4.198 4.198 4.162 0.036 RESID 530 (L): C 176.746 176.746 176.728 0.018 RESID 530 (L): CA 53.564 53.564 55.001 -1.437 RESID 530 (L): CB 42.143 42.143 41.617 0.526 RESID 530 (L): H 6.762 6.762 7.998 -1.236 RESID 531 (K): N 114.491 114.491 113.396 1.095 RESID 531 (K): HA 3.921 3.921 3.978 -0.057 RESID 531 (K): C 173.427 173.427 175.658 -2.231 RESID 531 (K): CA 56.732 56.732 56.750 -0.018 RESID 531 (K): CB 28.329 28.329 29.771 -1.442 RESID 531 (K): H 8.319 8.319 7.660 0.659 RESID 532 (V): N 114.641 114.641 113.920 0.721 RESID 532 (V): HA 2.631 2.631 3.913 -1.282 RESID 532 (V): C 174.660 174.660 175.253 -0.593 RESID 532 (V): CA 65.644 65.644 62.891 2.753 RESID 532 (V): CB 32.120 32.120 30.865 1.255 RESID 532 (V): H 6.295 6.295 7.185 -0.890 RESID 533 (R): N 120.970 120.970 125.299 -4.329 RESID 533 (R): HA 4.473 4.473 4.362 0.111 RESID 533 (R): C 173.734 173.734 175.577 -1.843 RESID 533 (R): CA 55.062 55.062 56.846 -1.784 RESID 533 (R): CB 30.163 30.163 31.161 -0.998 RESID 533 (R): H 8.446 8.446 7.887 0.559 RESID 534 (A): N 123.443 123.443 119.583 3.860 RESID 534 (A): HA 4.842 4.842 4.779 0.063 RESID 534 (A): C 176.821 176.821 175.463 1.358 RESID 534 (A): CA 51.093 51.093 50.593 0.500 RESID 534 (A): CB 24.474 24.474 22.250 2.224 RESID 534 (A): H 8.477 8.477 7.384 1.093 RESID 535 (N): N 121.981 121.981 120.829 1.152 RESID 535 (N): HA 5.709 5.709 5.116 0.593 RESID 535 (N): C 171.453 171.453 173.351 -1.898 RESID 535 (N): CA 52.188 52.188 53.040 -0.852 RESID 535 (N): CB 44.081 44.081 42.159 1.922 RESID 535 (N): H 8.910 8.910 8.589 0.321 RESID 536 (L): N 132.341 132.341 127.102 5.239 RESID 536 (L): HA 5.104 5.104 4.394 0.710 RESID 536 (L): C 173.245 173.245 173.863 -0.618 RESID 536 (L): CA 53.812 53.812 53.523 0.289 RESID 536 (L): CB 41.977 41.977 44.942 -2.965 RESID 536 (L): H 9.242 9.242 7.569 1.673 RESID 537 (V): N 126.829 126.829 124.967 1.862 RESID 537 (V): HA 4.580 4.580 4.774 -0.194 RESID 537 (V): C 174.764 174.764 174.467 0.297 RESID 537 (V): CA 61.450 61.450 60.750 0.700 RESID 537 (V): CB 35.260 35.260 35.589 -0.329 RESID 537 (V): H 9.258 9.258 8.383 0.875 RESID 538 (V): N 120.280 120.280 117.794 2.486 RESID 538 (V): HA 5.240 5.240 4.770 0.470 RESID 538 (V): CA 56.785 56.785 59.456 -2.671 RESID 538 (V): CB 33.470 33.470 32.981 0.489 RESID 538 (V): H 8.809 8.809 8.023 0.786 RESID 539 (P): HA 4.756 4.756 4.832 -0.076 RESID 539 (P): C 175.826 175.826 176.670 -0.844 RESID 539 (P): CA 62.754 62.754 62.074 0.680 RESID 539 (P): CB 34.400 34.400 32.489 1.911 RESID 540 (M): N 118.724 118.724 121.892 -3.168 RESID 540 (M): HA 4.397 4.397 4.870 -0.473 RESID 540 (M): C 173.839 173.839 174.737 -0.898 RESID 540 (M): CA 55.758 55.758 55.283 0.475 RESID 540 (M): CB 34.217 34.217 33.882 0.335 RESID 540 (M): H 8.360 8.360 7.924 0.436 RESID 541 (V): N 125.320 125.320 117.180 8.140 RESID 541 (V): HA 5.100 5.100 5.236 -0.136 RESID 541 (V): C 174.569 174.569 174.496 0.073 RESID 541 (V): CA 60.526 60.526 60.005 0.521 RESID 541 (V): CB 34.461 34.461 34.242 0.219 RESID 541 (V): H 8.383 8.383 8.212 0.171 RESID 542 (I): N 125.677 125.677 125.805 -0.128 RESID 542 (I): HA 4.256 4.256 4.312 -0.056 RESID 542 (I): C 175.815 175.815 175.145 0.670 RESID 542 (I): CA 60.441 60.441 60.632 -0.191 RESID 542 (I): CB 41.219 41.219 40.984 0.235 RESID 542 (I): H 8.470 8.470 9.183 -0.713 RESID 543 (D): N 130.204 130.204 127.557 2.647 RESID 543 (D): HA 4.150 4.150 4.410 -0.260 RESID 543 (D): CA 56.014 56.014 55.074 0.940 RESID 543 (D): CB 39.515 39.515 40.157 -0.642 RESID 543 (D): H 9.650 9.650 8.903 0.747 RESID 544 (D): HA 4.180 4.180 4.196 -0.016 RESID 544 (D): C 174.473 174.473 174.828 -0.355 RESID 544 (D): CA 55.500 55.500 55.402 0.098 RESID 544 (D): CB 40.941 40.941 39.898 1.043 RESID 545 (Q): N 117.251 117.251 115.138 2.113 RESID 545 (Q): CA 53.533 53.533 54.771 -1.238 RESID 545 (Q): H 7.868 7.868 7.613 0.255 RESID 546 (L): C 174.500 174.500 176.656 -2.156 RESID 547 (F): N 130.200 130.200 123.086 7.114 RESID 547 (F): HA 4.650 4.650 4.653 -0.003 RESID 547 (F): C 176.033 176.033 175.859 0.174 RESID 547 (F): CA 59.700 59.700 57.969 1.731 RESID 547 (F): CB 40.800 40.800 41.917 -1.117 RESID 547 (F): H 9.120 9.120 8.634 0.486 RESID 548 (G): N 102.705 102.705 106.254 -3.549 RESID 548 (G): C 169.494 169.494 171.643 -2.149 RESID 548 (G): CA 46.008 46.008 45.583 0.425 RESID 548 (G): H 7.939 7.939 7.493 0.446 RESID 549 (L): N 118.437 118.437 121.142 -2.705 RESID 549 (L): HA 4.870 4.870 4.652 0.218 RESID 549 (L): C 173.746 173.746 175.423 -1.677 RESID 549 (L): CA 53.108 53.108 54.529 -1.421 RESID 549 (L): CB 44.752 44.752 44.279 0.473 RESID 549 (L): H 9.279 9.279 7.874 1.405 RESID 550 (L): N 127.359 127.359 125.700 1.659 RESID 550 (L): HA 4.881 4.881 4.585 0.296 RESID 550 (L): C 174.669 174.669 176.048 -1.379 RESID 550 (L): CA 54.216 54.216 54.816 -0.600 RESID 550 (L): CB 42.954 42.954 42.223 0.731 RESID 550 (L): H 9.068 9.068 8.102 0.966 RESID 551 (I): N 126.177 126.177 123.617 2.560 RESID 551 (I): HA 5.234 5.234 5.191 0.043 RESID 551 (I): C 173.709 173.709 174.262 -0.553 RESID 551 (I): CA 59.720 59.720 59.356 0.364 RESID 551 (I): CB 42.210 42.210 41.447 0.763 RESID 551 (I): H 8.584 8.584 7.875 0.709 RESID 552 (A): N 129.345 129.345 128.229 1.116 RESID 552 (A): HA 5.194 5.194 4.705 0.489 RESID 552 (A): C 175.549 175.549 175.416 0.133 RESID 552 (A): CA 49.380 49.380 50.385 -1.005 RESID 552 (A): CB 23.712 23.712 21.145 2.567 RESID 552 (A): H 9.709 9.709 8.078 1.631 RESID 553 (H): N 115.303 115.303 122.308 -7.005 RESID 553 (H): HA 6.162 6.162 5.202 0.960 RESID 553 (H): C 177.121 177.121 174.594 2.527 RESID 553 (H): CA 51.965 51.965 54.537 -2.572 RESID 553 (H): CB 36.593 36.593 31.872 4.721 RESID 553 (H): H 9.151 9.151 8.292 0.859 RESID 554 (Q): N 124.107 124.107 124.512 -0.405 RESID 554 (Q): HA 4.540 4.540 4.357 0.183 RESID 554 (Q): C 174.320 174.320 175.366 -1.046 RESID 554 (Q): CA 55.976 55.976 54.858 1.118 RESID 554 (Q): CB 30.828 30.828 29.120 1.708 RESID 554 (Q): H 8.647 8.647 8.944 -0.297 RESID 555 (A): N 136.582 136.582 129.842 6.740 RESID 555 (A): HA 4.617 4.617 4.406 0.211 RESID 555 (A): C 177.422 177.422 177.030 0.392 RESID 555 (A): CA 52.406 52.406 52.667 -0.261 RESID 555 (A): CB 19.553 19.553 18.000 1.553 RESID 555 (A): H 11.550 11.550 8.445 3.105 RESID 556 (S): N 111.945 111.945 112.588 -0.643 RESID 556 (S): HA 4.044 4.044 4.498 -0.454 RESID 556 (S): C 174.912 174.912 174.015 0.897 RESID 556 (S): CA 61.145 61.145 59.368 1.777 RESID 556 (S): CB 62.905 62.905 64.079 -1.175 RESID 556 (S): H 8.083 8.083 7.849 0.234 RESID 557 (E): N 117.238 117.238 118.482 -1.244 RESID 557 (E): CA 53.900 53.900 54.226 -0.326 RESID 557 (E): CB 30.171 30.171 29.226 0.945 RESID 557 (E): H 7.318 7.318 7.636 -0.318 RESID 558 (P): HA 4.194 4.194 4.415 -0.221 RESID 558 (P): C 174.855 174.855 175.786 -0.931 RESID 558 (P): CA 62.915 62.915 63.023 -0.108 RESID 558 (P): CB 32.862 32.862 32.255 0.607 RESID 559 (R): N 121.957 121.957 122.148 -0.191 RESID 559 (R): HA 3.945 3.945 4.346 -0.401 RESID 559 (R): C 171.134 171.134 174.662 -3.528 RESID 559 (R): CA 55.538 55.538 54.060 1.478 RESID 559 (R): CB 33.169 33.169 31.475 1.694 RESID 559 (R): H 7.836 7.836 7.953 -0.117 RESID 560 (Q): N 126.067 126.067 122.871 3.196 RESID 560 (Q): HA 4.372 4.372 3.664 0.708 RESID 560 (Q): C 175.848 175.848 175.062 0.786 RESID 560 (Q): CA 53.622 53.622 54.542 -0.920 RESID 560 (Q): CB 27.811 27.811 28.608 -0.797 RESID 560 (Q): H 8.332 8.332 8.241 0.091 RESID 561 (W): N 133.373 133.373 127.277 6.096 RESID 561 (W): HA 4.522 4.522 4.438 0.084 RESID 561 (W): C 176.141 176.141 175.685 0.456 RESID 561 (W): CA 56.337 56.337 56.825 -0.488 RESID 561 (W): CB 28.840 28.840 29.629 -0.789 RESID 561 (W): H 7.982 7.982 7.209 0.773 RESID 562 (Q): N 124.678 124.678 121.721 2.957 RESID 562 (Q): HA 4.454 4.454 4.452 0.002 RESID 562 (Q): C 177.088 177.088 177.284 -0.196 RESID 562 (Q): CA 54.676 54.676 55.462 -0.787 RESID 562 (Q): CB 30.526 30.526 29.606 0.920 RESID 562 (Q): H 9.763 9.763 8.504 1.259 RESID 563 (E): N 124.545 124.545 125.139 -0.594 RESID 563 (E): HA 3.907 3.907 3.980 -0.073 RESID 563 (E): C 178.742 178.742 178.224 0.518 RESID 563 (E): CA 61.275 61.275 60.338 0.937 RESID 563 (E): CB 29.149 29.149 29.317 -0.168 RESID 563 (E): H 9.210 9.210 9.030 0.180 RESID 564 (I): N 115.275 115.275 119.239 -3.964 RESID 564 (I): HA 4.208 4.208 4.039 0.169 RESID 564 (I): C 177.462 177.462 177.997 -0.535 RESID 564 (I): CA 63.380 63.380 63.646 -0.266 RESID 564 (I): CB 37.828 37.828 36.376 1.452 RESID 564 (I): H 8.496 8.496 8.144 0.352 RESID 565 (E): N 121.174 121.174 120.259 0.915 RESID 565 (E): HA 4.009 4.009 4.163 -0.154 RESID 565 (E): C 178.217 178.217 179.717 -1.500 RESID 565 (E): CA 58.713 58.713 59.582 -0.869 RESID 565 (E): CB 29.685 29.685 29.256 0.429 RESID 565 (E): H 6.668 6.668 8.428 -1.760 RESID 566 (I): N 119.747 119.747 121.046 -1.299 RESID 566 (I): HA 3.387 3.387 3.750 -0.363 RESID 566 (I): C 178.911 178.911 177.926 0.985 RESID 566 (I): CA 66.484 66.484 65.887 0.597 RESID 566 (I): CB 38.410 38.410 37.862 0.548 RESID 566 (I): H 8.165 8.165 8.875 -0.710 RESID 567 (D): N 120.827 120.827 120.346 0.481 RESID 567 (D): HA 4.373 4.373 4.382 -0.009 RESID 567 (D): C 179.462 179.462 179.003 0.459 RESID 567 (D): CA 57.949 57.949 57.041 0.908 RESID 567 (D): CB 40.516 40.516 40.742 -0.226 RESID 567 (D): H 8.574 8.574 7.823 0.751 RESID 568 (Q): N 118.625 118.625 118.875 -0.250 RESID 568 (Q): HA 4.140 4.140 4.245 -0.105 RESID 568 (Q): C 179.204 179.204 178.672 0.532 RESID 568 (Q): CA 59.294 59.294 58.501 0.793 RESID 568 (Q): CB 29.558 29.558 28.984 0.574 RESID 568 (Q): H 8.321 8.321 8.036 0.285 RESID 569 (F): N 124.764 124.764 120.864 3.900 RESID 569 (F): HA 4.310 4.310 4.205 0.104 RESID 569 (F): C 177.387 177.387 176.819 0.568 RESID 569 (F): CA 61.106 61.106 60.300 0.806 RESID 569 (F): CB 40.452 40.452 39.135 1.317 RESID 569 (F): H 8.999 8.999 8.388 0.611 RESID 570 (S): N 113.882 113.882 114.220 -0.338 RESID 570 (S): HA 4.145 4.145 3.865 0.280 RESID 570 (S): C 177.181 177.181 176.461 0.720 RESID 570 (S): CA 61.933 61.933 61.552 0.381 RESID 570 (S): CB 63.049 63.049 63.026 0.023 RESID 570 (S): H 8.979 8.979 8.558 0.421 RESID 571 (E): N 123.710 123.710 122.768 0.942 RESID 571 (E): HA 4.146 4.146 4.031 0.115 RESID 571 (E): C 179.006 179.006 178.287 0.719 RESID 571 (E): CA 59.437 59.437 58.735 0.702 RESID 571 (E): CB 29.269 29.269 29.279 -0.010 RESID 571 (E): H 8.282 8.282 7.860 0.422 RESID 572 (L): N 123.115 123.115 121.575 1.540 RESID 572 (L): HA 4.030 4.030 3.996 0.034 RESID 572 (L): C 178.204 178.204 178.369 -0.165 RESID 572 (L): CA 58.186 58.186 57.745 0.441 RESID 572 (L): CB 41.303 41.303 41.531 -0.228 RESID 572 (L): H 7.722 7.722 7.221 0.501 RESID 573 (A): N 120.384 120.384 119.795 0.589 RESID 573 (A): HA 3.703 3.703 3.853 -0.150 RESID 573 (A): C 180.276 180.276 179.566 0.710 RESID 573 (A): CA 55.577 55.577 55.072 0.505 RESID 573 (A): CB 19.090 19.090 18.195 0.895 RESID 573 (A): H 7.701 7.701 7.292 0.409 RESID 574 (S): N 116.150 116.150 113.518 2.632 RESID 574 (S): HA 4.373 4.373 4.127 0.246 RESID 574 (S): C 177.259 177.259 177.007 0.252 RESID 574 (S): CA 61.851 61.851 61.615 0.236 RESID 574 (S): CB 62.460 62.460 62.468 -0.008 RESID 574 (S): H 8.679 8.679 8.078 0.602 RESID 575 (T): N 120.316 120.316 120.089 0.227 RESID 575 (T): HA 3.985 3.985 3.970 0.015 RESID 575 (T): C 177.023 177.023 177.063 -0.040 RESID 575 (T): CA 66.859 66.859 66.863 -0.004 RESID 575 (T): CB 68.370 68.370 68.183 0.187 RESID 575 (T): H 8.685 8.685 8.171 0.514 RESID 576 (G): N 107.996 107.996 109.769 -1.773 RESID 576 (G): C 174.096 174.096 175.550 -1.454 RESID 576 (G): CA 47.730 47.730 47.114 0.616 RESID 576 (G): H 8.565 8.565 7.772 0.793 RESID 577 (S): N 118.026 118.026 117.499 0.527 RESID 577 (S): HA 3.840 3.840 3.981 -0.141 RESID 577 (S): CA 63.146 63.146 61.439 1.707 RESID 577 (S): H 8.425 8.425 7.560 0.865 RESID 578 (L): HA 3.700 3.700 4.079 -0.379 RESID 578 (L): C 179.316 179.316 179.059 0.257 RESID 578 (L): CA 57.995 57.995 57.386 0.609 RESID 578 (L): CB 41.739 41.739 41.670 0.069 RESID 579 (V): N 122.330 122.330 118.778 3.552 RESID 579 (V): CB 31.123 31.123 32.122 -0.999 RESID 579 (V): H 8.773 8.773 7.238 1.535 RESID 584 (H): HA 4.332 4.332 4.244 0.088 RESID 584 (H): C 177.320 177.320 177.451 -0.131 RESID 584 (H): CA 59.034 59.034 59.932 -0.898 RESID 584 (H): CB 29.981 29.981 29.703 0.278 RESID 585 (F): N 118.557 118.557 119.282 -0.725 RESID 585 (F): HA 4.316 4.316 4.197 0.119 RESID 585 (F): C 178.195 178.195 176.889 1.306 RESID 585 (F): CA 60.326 60.326 61.103 -0.777 RESID 585 (F): CB 38.773 38.773 39.162 -0.389 RESID 585 (F): H 8.065 8.065 8.012 0.053 RESID 586 (L): N 121.964 121.964 122.486 -0.522 RESID 586 (L): HA 4.060 4.060 3.874 0.186 RESID 586 (L): C 178.863 178.863 178.527 0.336 RESID 586 (L): CA 57.423 57.423 57.897 -0.473 RESID 586 (L): CB 42.042 42.042 41.630 0.412 RESID 586 (L): H 8.153 8.153 8.221 -0.068 RESID 587 (E): N 119.163 119.163 117.002 2.161 RESID 587 (E): HA 4.016 4.016 3.762 0.254 RESID 587 (E): C 178.330 178.330 178.933 -0.603 RESID 587 (E): CA 58.475 58.475 59.301 -0.826 RESID 587 (E): CB 29.825 29.825 29.109 0.716 RESID 587 (E): H 8.234 8.234 8.388 -0.154 RESID 588 (Q): N 118.390 118.390 118.211 0.179 RESID 588 (Q): HA 4.136 4.136 3.942 0.194 RESID 588 (Q): C 177.452 177.452 178.243 -0.791 RESID 588 (Q): CA 57.188 57.188 58.584 -1.396 RESID 588 (Q): CB 28.932 28.932 28.185 0.747 RESID 588 (Q): H 8.003 8.003 7.270 0.733 RESID 589 (T): N 115.070 115.070 114.191 0.879 RESID 589 (T): HA 4.136 4.136 3.793 0.343 RESID 589 (T): C 175.620 175.620 176.637 -1.017 RESID 589 (T): CA 63.840 63.840 65.683 -1.843 RESID 589 (T): CB 69.380 69.380 67.928 1.452 RESID 589 (T): H 7.957 7.957 7.948 0.009 RESID 590 (I): N 122.655 122.655 121.826 0.829 RESID 590 (I): HA 3.926 3.926 3.789 0.137 RESID 590 (I): C 176.914 176.914 177.847 -0.933 RESID 590 (I): CA 62.663 62.663 63.983 -1.319 RESID 590 (I): CB 38.222 38.222 37.476 0.746 RESID 590 (I): H 7.985 7.985 7.709 0.276 RESID 591 (A): N 125.105 125.105 122.759 2.346 RESID 591 (A): HA 4.181 4.181 4.002 0.179 RESID 591 (A): C 178.466 178.466 179.052 -0.586 RESID 591 (A): CA 53.502 53.502 54.486 -0.984 RESID 591 (A): CB 18.788 18.788 18.741 0.047 RESID 591 (A): H 8.086 8.086 7.573 0.513 RESID 592 (S): N 113.591 113.591 113.509 0.082 RESID 592 (S): HA 4.298 4.298 4.260 0.038 RESID 592 (S): C 174.886 174.886 175.309 -0.423 RESID 592 (S): CA 58.939 58.939 60.247 -1.308 RESID 592 (S): CB 63.738 63.738 63.693 0.045 RESID 592 (S): H 7.957 7.957 7.745 0.212 N HA C CA CB H RESID 432 (V): -4.674 -0.039 -1.585 -2.075 0.309 -0.461 RESID 433 (Q): 4.734 ----- ----- ----- 1.383 -0.004 RESID 435 (S): ----- -0.207 3.229 -0.345 -0.126 ----- RESID 436 (E): 0.389 0.077 1.031 -0.237 0.746 0.062 RESID 437 (L): -1.397 -0.068 ----- 0.208 1.435 0.086 RESID 440 (R): ----- -0.744 -1.959 0.351 -0.310 ----- RESID 441 (Q): 0.121 -0.401 -0.140 -0.066 -0.750 -0.016 RESID 442 (A): -3.337 0.028 1.688 -0.374 0.548 0.405 RESID 443 (I): 6.254 -0.246 0.019 1.379 0.027 0.176 RESID 444 (F): -1.795 0.074 0.363 -2.314 -1.005 0.688 RESID 445 (E): -2.753 -0.063 0.104 -0.343 -0.301 -0.404 RESID 446 (T): 1.193 -0.005 -0.501 0.524 -0.611 0.304 RESID 447 (L): 0.003 -0.005 0.725 0.937 1.212 1.141 RESID 448 (V): -10.044 0.333 0.604 -1.454 -1.629 0.111 RESID 449 (A): 3.006 0.233 1.326 -0.331 0.441 -0.092 RESID 450 (K): -0.790 0.001 0.559 -0.922 -0.931 0.692 RESID 451 (G): -0.029 ----- -2.161 0.483 ----- -0.026 RESID 452 (R): 0.393 0.136 1.262 0.879 0.004 -0.056 RESID 453 (E): 1.504 -0.084 -0.178 0.147 0.440 0.384 RESID 454 (L): 0.388 0.048 -0.350 0.035 0.480 -0.117 RESID 455 (L): -2.123 0.048 0.208 -0.865 1.356 -0.957 RESID 456 (A): 7.052 0.200 -0.339 0.264 0.135 0.912 RESID 457 (C): -4.856 1.122 -1.950 -3.952 0.629 -0.801 RESID 458 (D): -2.856 0.035 0.089 3.193 -0.673 -1.186 RESID 459 (R): -0.093 0.766 0.633 0.126 1.292 0.365 RESID 460 (V): 3.719 0.693 0.835 -0.136 -0.784 0.277 RESID 461 (I): 0.432 0.443 1.120 -0.792 0.882 0.635 RESID 462 (V): -2.592 -0.043 -1.192 1.014 0.343 -1.396 RESID 463 (Y): 5.280 -0.545 0.572 -0.409 -0.700 0.869 RESID 464 (A): 3.626 -0.049 0.460 0.649 0.313 0.103 RESID 465 (F): -1.416 -1.115 1.653 1.559 2.372 -0.889 RESID 466 (D): -2.828 0.494 0.928 -1.614 -1.051 0.033 RESID 467 (D): -0.761 -0.245 1.167 1.409 0.115 -0.153 RESID 468 (N): 0.611 0.376 -0.560 0.319 0.493 0.297 RESID 469 (Y): -0.371 -0.625 -0.566 2.158 -0.647 0.750 RESID 470 (V): 2.079 -0.212 ----- 1.931 -1.957 1.023 RESID 474 (V): ----- 0.643 -0.399 -3.311 0.542 ----- RESID 475 (A): 0.225 -0.062 -0.351 0.350 2.004 0.035 RESID 476 (E): -0.646 0.531 -1.071 0.339 2.341 0.400 RESID 477 (S): -1.536 -0.082 0.463 -0.988 -0.751 0.063 RESID 478 (V): 7.085 0.795 -2.081 -0.797 1.571 0.610 RESID 479 (A): -0.542 0.013 -0.879 0.036 0.367 0.343 RESID 480 (E): 0.061 -0.074 -0.262 -0.161 0.033 -0.046 RESID 481 (G): 0.677 ----- -0.207 0.332 ----- -0.137 RESID 482 (W): -3.101 0.189 ----- -0.755 0.070 -0.089 RESID 484 (Q): ----- ----- ----- ----- -0.276 ----- RESID 485 (A): ----- -0.212 1.307 1.362 -0.246 ----- RESID 486 (R): -4.115 0.088 -0.568 -0.754 -0.282 0.798 RESID 487 (D): 0.387 0.123 -0.521 -0.704 0.330 -0.372 RESID 488 (Q): -1.048 -0.032 0.058 -0.927 -0.007 -0.713 RESID 489 (V): -1.728 -0.099 0.027 1.609 -1.444 -0.054 RESID 490 (I): -0.980 0.507 ----- ----- ----- -0.040 RESID 491 (E): ----- 0.240 -2.307 -2.959 1.244 ----- RESID 492 (D): -3.598 0.116 ----- 1.056 3.045 -1.147 RESID 493 (P): ----- ----- 2.014 1.244 -1.289 ----- RESID 494 (C): 3.082 ----- ----- ----- ----- -0.671 RESID 495 (F): ----- ----- ----- ----- -2.492 ----- RESID 500 (V): ----- ----- -0.603 ----- ----- ----- RESID 501 (E): -2.500 ----- -0.411 ----- ----- 0.405 RESID 502 (A): -0.487 0.009 2.472 0.263 -0.855 -0.402 RESID 503 (Y): -0.801 0.062 -0.091 2.075 0.598 -0.010 RESID 504 (R): 2.437 -0.250 0.025 0.640 0.266 0.515 RESID 505 (Q): -3.147 -0.068 -0.251 -0.476 -0.592 0.030 RESID 506 (G): -1.708 ----- -0.349 0.125 ----- -0.469 RESID 507 (R): 2.726 -0.304 -3.750 1.018 -0.827 0.098 RESID 508 (I): 0.720 0.566 2.323 -0.764 2.577 -0.490 RESID 509 (Q): 0.202 0.104 -0.779 -0.388 0.078 0.474 RESID 510 (A): 2.287 0.196 -0.976 -0.134 -0.740 0.365 RESID 511 (T): 0.692 -0.192 -0.873 0.212 0.126 1.226 RESID 512 (T): 14.127 0.563 -0.912 -0.720 0.068 0.238 RESID 513 (D): -3.357 0.095 3.626 -1.595 0.567 -0.470 RESID 514 (I): 1.737 -0.277 -0.695 1.165 0.002 0.764 RESID 515 (F): -0.246 0.170 -0.001 -0.755 -0.891 -0.558 RESID 516 (K): 1.236 0.308 0.349 -0.756 2.029 -0.067 RESID 517 (A): 0.582 -0.015 ----- 0.873 0.290 0.002 RESID 518 (G): ----- ----- 0.641 1.315 ----- ----- RESID 519 (L): 1.181 0.260 -1.188 -1.678 -0.047 0.764 RESID 520 (T): 4.596 0.529 ----- -2.094 3.212 0.762 RESID 522 (C): ----- 0.057 1.796 -0.378 5.860 ----- RESID 523 (H): 5.090 0.050 1.944 -0.451 3.141 -0.519 RESID 524 (L): 0.014 -0.125 1.737 0.036 0.369 -0.162 RESID 525 (N): -1.338 0.061 -0.164 -0.641 -0.026 0.247 RESID 526 (Q): 1.623 -0.343 -1.207 0.525 -0.456 -0.279 RESID 527 (L): -4.396 -0.393 1.062 -0.539 0.991 -1.478 RESID 528 (R): 0.331 -0.148 ----- 1.788 0.981 0.093 RESID 529 (P): ----- 0.147 -0.519 0.337 -0.030 ----- RESID 530 (L): -0.603 0.036 0.018 -1.437 0.526 -1.236 RESID 531 (K): 1.095 -0.057 -2.231 -0.018 -1.442 0.659 RESID 532 (V): 0.721 -1.282 -0.593 2.753 1.255 -0.890 RESID 533 (R): -4.329 0.111 -1.843 -1.784 -0.998 0.559 RESID 534 (A): 3.860 0.063 1.358 0.500 2.224 1.093 RESID 535 (N): 1.152 0.593 -1.898 -0.852 1.922 0.321 RESID 536 (L): 5.239 0.710 -0.618 0.289 -2.965 1.673 RESID 537 (V): 1.862 -0.194 0.297 0.700 -0.329 0.875 RESID 538 (V): 2.486 0.470 ----- -2.671 0.489 0.786 RESID 539 (P): ----- -0.076 -0.844 0.680 1.911 ----- RESID 540 (M): -3.168 -0.473 -0.898 0.475 0.335 0.436 RESID 541 (V): 8.140 -0.136 0.073 0.521 0.219 0.171 RESID 542 (I): -0.128 -0.056 0.670 -0.191 0.235 -0.713 RESID 543 (D): 2.647 -0.260 ----- 0.940 -0.642 0.747 RESID 544 (D): ----- -0.016 -0.355 0.098 1.043 ----- RESID 545 (Q): 2.113 ----- ----- -1.238 ----- 0.255 RESID 546 (L): ----- ----- -2.156 ----- ----- ----- RESID 547 (F): 7.114 -0.003 0.174 1.731 -1.117 0.486 RESID 548 (G): -3.549 ----- -2.149 0.425 ----- 0.446 RESID 549 (L): -2.705 0.218 -1.677 -1.421 0.473 1.405 RESID 550 (L): 1.659 0.296 -1.379 -0.600 0.731 0.966 RESID 551 (I): 2.560 0.043 -0.553 0.364 0.763 0.709 RESID 552 (A): 1.116 0.489 0.133 -1.005 2.567 1.631 RESID 553 (H): -7.005 0.960 2.527 -2.572 4.721 0.859 RESID 554 (Q): -0.405 0.183 -1.046 1.118 1.708 -0.297 RESID 555 (A): 6.740 0.211 0.392 -0.261 1.553 3.105 RESID 556 (S): -0.643 -0.454 0.897 1.777 -1.175 0.234 RESID 557 (E): -1.244 ----- ----- -0.326 0.945 -0.318 RESID 558 (P): ----- -0.221 -0.931 -0.108 0.607 ----- RESID 559 (R): -0.191 -0.401 -3.528 1.478 1.694 -0.117 RESID 560 (Q): 3.196 0.708 0.786 -0.920 -0.797 0.091 RESID 561 (W): 6.096 0.084 0.456 -0.488 -0.789 0.773 RESID 562 (Q): 2.957 0.002 -0.196 -0.787 0.920 1.259 RESID 563 (E): -0.594 -0.073 0.518 0.937 -0.168 0.180 RESID 564 (I): -3.964 0.169 -0.535 -0.266 1.452 0.352 RESID 565 (E): 0.915 -0.154 -1.500 -0.869 0.429 -1.760 RESID 566 (I): -1.299 -0.363 0.985 0.597 0.548 -0.710 RESID 567 (D): 0.481 -0.009 0.459 0.908 -0.226 0.751 RESID 568 (Q): -0.250 -0.105 0.532 0.793 0.574 0.285 RESID 569 (F): 3.900 0.104 0.568 0.806 1.317 0.611 RESID 570 (S): -0.338 0.280 0.720 0.381 0.023 0.421 RESID 571 (E): 0.942 0.115 0.719 0.702 -0.010 0.422 RESID 572 (L): 1.540 0.034 -0.165 0.441 -0.228 0.501 RESID 573 (A): 0.589 -0.150 0.710 0.505 0.895 0.409 RESID 574 (S): 2.632 0.246 0.252 0.236 -0.008 0.602 RESID 575 (T): 0.227 0.015 -0.040 -0.004 0.187 0.514 RESID 576 (G): -1.773 ----- -1.454 0.616 ----- 0.793 RESID 577 (S): 0.527 -0.141 ----- 1.707 ----- 0.865 RESID 578 (L): ----- -0.379 0.257 0.609 0.069 ----- RESID 579 (V): 3.552 ----- ----- ----- -0.999 1.535 RESID 584 (H): ----- 0.088 -0.131 -0.898 0.278 ----- RESID 585 (F): -0.725 0.119 1.306 -0.777 -0.389 0.053 RESID 586 (L): -0.522 0.186 0.336 -0.473 0.412 -0.068 RESID 587 (E): 2.161 0.254 -0.603 -0.826 0.716 -0.154 RESID 588 (Q): 0.179 0.194 -0.791 -1.396 0.747 0.733 RESID 589 (T): 0.879 0.343 -1.017 -1.843 1.452 0.009 RESID 590 (I): 0.829 0.137 -0.933 -1.319 0.746 0.276 RESID 591 (A): 2.346 0.179 -0.586 -0.984 0.047 0.513 RESID 592 (S): 0.082 0.038 -0.423 -1.308 0.045 0.212 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 127 Average Difference: -0.496 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 139 Average Difference: -0.052 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.213 ppm Count: 128 Average Difference: 0.079 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 137 Average Difference: 0.063 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 133 Average Difference: -0.370 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 127 Average Difference: -0.206 +/- 0.685 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 431 (A): HA 4.315 4.315 4.558 -0.243 RESID 431 (A): C 177.643 177.643 177.989 -0.346 RESID 431 (A): CA 52.380 52.380 51.739 0.641 RESID 431 (A): CB 19.190 19.190 17.472 1.718 RESID 432 (V): N 120.312 120.312 121.890 -1.578 RESID 432 (V): HA 4.019 4.019 3.599 0.420 RESID 432 (V): C 175.763 175.763 176.811 -1.048 RESID 432 (V): CA 62.234 62.234 64.979 -2.745 RESID 432 (V): CB 33.009 33.009 32.301 0.708 RESID 432 (V): H 8.178 8.178 8.045 0.133 RESID 433 (Q): N 124.379 124.379 117.666 6.713 RESID 433 (Q): CB 29.519 29.519 28.243 1.276 RESID 433 (Q): H 8.502 8.502 8.474 0.028 RESID 435 (S): HA 4.069 4.069 4.163 -0.094 RESID 435 (S): C 178.994 178.994 175.500 3.494 RESID 435 (S): CA 60.511 60.511 61.513 -1.002 RESID 435 (S): CB 62.860 62.860 62.954 -0.094 RESID 436 (E): N 119.753 119.753 119.417 0.336 RESID 436 (E): HA 4.293 4.293 4.186 0.107 RESID 436 (E): C 176.644 176.644 176.258 0.386 RESID 436 (E): CA 56.016 56.016 57.339 -1.323 RESID 436 (E): CB 30.335 30.335 29.588 0.747 RESID 436 (E): H 7.805 7.805 7.620 0.185 RESID 437 (L): N 120.618 120.618 120.627 -0.009 RESID 437 (L): HA 4.150 4.150 4.434 -0.284 RESID 437 (L): CA 55.497 55.497 54.693 0.804 RESID 437 (L): CB 43.460 43.460 41.595 1.865 RESID 437 (L): H 7.352 7.352 7.510 -0.158 RESID 440 (R): HA 3.240 3.240 3.935 -0.695 RESID 440 (R): C 175.895 175.895 178.315 -2.420 RESID 440 (R): CA 60.040 60.040 59.624 0.416 RESID 440 (R): CB 30.218 30.218 30.345 -0.127 RESID 441 (Q): N 117.761 117.761 117.590 0.171 RESID 441 (Q): HA 3.894 3.894 4.309 -0.415 RESID 441 (Q): C 177.959 177.959 178.253 -0.294 RESID 441 (Q): CA 58.904 58.904 58.743 0.161 RESID 441 (Q): CB 27.387 27.387 28.269 -0.882 RESID 441 (Q): H 8.075 8.075 8.566 -0.491 RESID 442 (A): N 120.325 120.325 123.790 -3.465 RESID 442 (A): HA 4.142 4.142 4.056 0.086 RESID 442 (A): C 181.535 181.535 179.650 1.885 RESID 442 (A): CA 54.843 54.843 55.450 -0.607 RESID 442 (A): CB 18.746 18.746 18.052 0.694 RESID 442 (A): H 7.859 7.859 9.136 -1.277 RESID 443 (I): N 120.878 120.878 114.565 6.313 RESID 443 (I): HA 3.412 3.412 3.650 -0.238 RESID 443 (I): C 177.554 177.554 177.490 0.064 RESID 443 (I): CA 65.839 65.839 64.390 1.449 RESID 443 (I): CB 37.236 37.236 37.131 0.105 RESID 443 (I): H 7.668 7.668 7.384 0.284 RESID 444 (F): N 119.157 119.157 120.460 -1.303 RESID 444 (F): HA 4.364 4.364 4.194 0.170 RESID 444 (F): C 178.054 178.054 177.877 0.177 RESID 444 (F): CA 58.952 58.952 61.453 -2.501 RESID 444 (F): CB 37.948 37.948 38.840 -0.892 RESID 444 (F): H 8.128 8.128 7.310 0.818 RESID 445 (E): N 116.382 116.382 118.681 -2.299 RESID 445 (E): HA 3.985 3.985 4.105 -0.120 RESID 445 (E): C 179.563 179.563 179.642 -0.079 RESID 445 (E): CA 59.156 59.156 59.604 -0.448 RESID 445 (E): CB 29.177 29.177 29.106 0.071 RESID 445 (E): H 8.711 8.711 9.016 -0.305 RESID 446 (T): N 118.118 118.118 117.075 1.043 RESID 446 (T): HA 4.066 4.066 4.064 0.002 RESID 446 (T): C 175.861 175.861 176.444 -0.583 RESID 446 (T): CA 67.041 67.041 66.394 0.647 RESID 446 (T): CB 68.218 68.218 68.788 -0.570 RESID 446 (T): H 8.105 8.105 7.834 0.271 RESID 447 (L): N 121.874 121.874 121.876 -0.002 RESID 447 (L): HA 3.852 3.852 3.867 -0.015 RESID 447 (L): C 179.512 179.512 178.589 0.923 RESID 447 (L): CA 58.956 58.956 58.214 0.743 RESID 447 (L): CB 42.493 42.493 41.312 1.181 RESID 447 (L): H 8.552 8.552 7.496 1.056 RESID 448 (V): N 108.313 108.313 117.558 -9.245 RESID 448 (V): HA 4.039 4.039 3.703 0.336 RESID 448 (V): C 177.323 177.323 177.158 0.165 RESID 448 (V): CA 64.562 64.562 66.100 -1.538 RESID 448 (V): CB 30.055 30.055 31.695 -1.640 RESID 448 (V): H 7.695 7.695 7.656 0.039 RESID 449 (A): N 124.683 124.683 123.015 1.668 RESID 449 (A): HA 4.246 4.246 4.029 0.217 RESID 449 (A): C 181.275 181.275 179.608 1.667 RESID 449 (A): CA 55.054 55.054 55.267 -0.213 RESID 449 (A): CB 18.528 18.528 18.120 0.408 RESID 449 (A): H 7.421 7.421 7.984 -0.563 RESID 450 (K): N 118.092 118.092 118.990 -0.898 RESID 450 (K): HA 4.170 4.170 4.127 0.043 RESID 450 (K): C 180.083 180.083 179.536 0.547 RESID 450 (K): CA 58.219 58.219 59.273 -1.054 RESID 450 (K): CB 31.697 31.697 32.575 -0.878 RESID 450 (K): H 8.806 8.806 8.304 0.502 RESID 451 (G): N 108.217 108.217 108.030 0.187 RESID 451 (G): C 173.724 173.724 175.989 -2.265 RESID 451 (G): CA 47.965 47.965 47.456 0.509 RESID 451 (G): H 8.816 8.816 8.813 0.003 RESID 452 (R): N 122.310 122.310 121.113 1.197 RESID 452 (R): HA 4.100 4.100 3.961 0.139 RESID 452 (R): C 178.908 178.908 177.788 1.120 RESID 452 (R): CA 60.504 60.504 59.983 0.520 RESID 452 (R): CB 30.208 30.208 30.340 -0.132 RESID 452 (R): H 8.190 8.190 8.317 -0.127 RESID 453 (E): N 119.749 119.749 118.470 1.279 RESID 453 (E): HA 4.076 4.076 4.166 -0.090 RESID 453 (E): C 178.638 178.638 178.399 0.239 RESID 453 (E): CA 58.999 58.999 58.646 0.353 RESID 453 (E): CB 30.188 30.188 29.562 0.626 RESID 453 (E): H 7.872 7.872 7.536 0.336 RESID 454 (L): N 119.235 119.235 118.959 0.276 RESID 454 (L): HA 4.157 4.157 4.113 0.044 RESID 454 (L): C 178.446 178.446 178.675 -0.229 RESID 454 (L): CA 57.868 57.868 57.783 0.085 RESID 454 (L): CB 43.001 43.001 42.508 0.493 RESID 454 (L): H 8.275 8.275 8.417 -0.142 RESID 455 (L): N 112.983 112.983 114.935 -1.952 RESID 455 (L): HA 4.406 4.406 4.427 -0.021 RESID 455 (L): C 177.047 177.047 177.212 -0.165 RESID 455 (L): CA 54.730 54.730 55.380 -0.650 RESID 455 (L): CB 43.848 43.848 42.538 1.310 RESID 455 (L): H 7.393 7.393 8.155 -0.762 RESID 456 (A): N 124.090 124.090 119.026 5.064 RESID 456 (A): HA 4.239 4.239 4.116 0.123 RESID 456 (A): C 177.010 177.010 176.469 0.541 RESID 456 (A): CA 52.955 52.955 52.510 0.445 RESID 456 (A): CB 16.479 16.479 16.341 0.138 RESID 456 (A): H 8.567 8.567 7.494 1.073 RESID 457 (C): N 111.388 111.388 117.855 -6.467 RESID 457 (C): HA 5.658 5.658 4.666 0.992 RESID 457 (C): C 173.094 173.094 175.571 -2.477 RESID 457 (C): CA 54.770 54.770 57.584 -2.814 RESID 457 (C): CB 29.803 29.803 29.724 0.079 RESID 457 (C): H 6.942 6.942 7.792 -0.850 RESID 458 (D): N 117.058 117.058 124.746 -7.688 RESID 458 (D): HA 4.808 4.808 4.424 0.384 RESID 458 (D): C 175.313 175.313 175.393 -0.080 RESID 458 (D): CA 57.780 57.780 56.568 1.212 RESID 458 (D): CB 42.699 42.699 41.212 1.487 RESID 458 (D): H 7.157 7.157 8.870 -1.713 RESID 459 (R): N 117.570 117.570 114.670 2.900 RESID 459 (R): HA 5.396 5.396 4.624 0.772 RESID 459 (R): C 174.465 174.465 173.798 0.667 RESID 459 (R): CA 55.628 55.628 55.237 0.391 RESID 459 (R): CB 35.127 35.127 34.580 0.547 RESID 459 (R): H 7.946 7.946 7.538 0.408 RESID 460 (V): N 126.878 126.878 120.886 5.992 RESID 460 (V): HA 5.410 5.410 4.489 0.921 RESID 460 (V): C 174.698 174.698 173.034 1.664 RESID 460 (V): CA 61.229 61.229 60.556 0.673 RESID 460 (V): CB 35.335 35.335 35.889 -0.554 RESID 460 (V): H 9.200 9.200 8.210 0.990 RESID 461 (I): N 120.070 120.070 121.797 -1.727 RESID 461 (I): HA 5.198 5.198 4.836 0.362 RESID 461 (I): C 174.647 174.647 173.460 1.187 RESID 461 (I): CA 59.112 59.112 59.691 -0.579 RESID 461 (I): CB 42.959 42.959 41.937 1.022 RESID 461 (I): H 9.247 9.247 8.712 0.535 RESID 462 (V): N 118.676 118.676 121.225 -2.549 RESID 462 (V): HA 4.668 4.668 4.525 0.143 RESID 462 (V): C 173.970 173.970 174.624 -0.654 RESID 462 (V): CA 61.528 61.528 61.292 0.236 RESID 462 (V): CB 33.865 33.865 34.205 -0.340 RESID 462 (V): H 7.400 7.400 8.429 -1.029 RESID 463 (Y): N 131.551 131.551 127.277 4.274 RESID 463 (Y): HA 4.937 4.937 5.367 -0.430 RESID 463 (Y): C 173.196 173.196 172.662 0.534 RESID 463 (Y): CA 55.589 55.589 55.912 -0.323 RESID 463 (Y): CB 41.849 41.849 42.483 -0.634 RESID 463 (Y): H 8.782 8.782 8.089 0.693 RESID 464 (A): N 127.436 127.436 124.416 3.020 RESID 464 (A): HA 4.418 4.418 4.345 0.073 RESID 464 (A): C 175.095 175.095 174.381 0.714 RESID 464 (A): CA 50.422 50.422 49.393 1.029 RESID 464 (A): CB 22.676 22.676 22.337 0.339 RESID 464 (A): H 8.295 8.295 7.774 0.521 RESID 465 (F): N 116.385 116.385 116.925 -0.540 RESID 465 (F): HA 4.434 4.434 4.800 -0.366 RESID 465 (F): C 176.189 176.189 174.618 1.571 RESID 465 (F): CA 56.771 56.771 55.839 0.932 RESID 465 (F): CB 42.082 42.082 38.488 3.594 RESID 465 (F): H 7.426 7.426 7.880 -0.454 RESID 466 (D): N 121.980 121.980 124.315 -2.335 RESID 466 (D): HA 4.765 4.765 4.290 0.475 RESID 466 (D): C 178.212 178.212 177.004 1.208 RESID 466 (D): CA 52.007 52.007 53.144 -1.137 RESID 466 (D): CB 41.201 41.201 42.178 -0.977 RESID 466 (D): H 8.012 8.012 7.838 0.174 RESID 467 (D): N 116.915 116.915 118.736 -1.821 RESID 467 (D): HA 4.146 4.146 4.408 -0.262 RESID 467 (D): C 176.189 176.189 175.218 0.971 RESID 467 (D): CA 56.172 56.172 54.752 1.420 RESID 467 (D): CB 40.189 40.189 40.386 -0.197 RESID 467 (D): H 8.335 8.335 8.524 -0.189 RESID 468 (N): N 116.918 116.918 117.087 -0.169 RESID 468 (N): HA 4.689 4.689 4.781 -0.092 RESID 468 (N): C 174.068 174.068 174.866 -0.798 RESID 468 (N): CA 52.711 52.711 52.158 0.553 RESID 468 (N): CB 39.418 39.418 38.189 1.229 RESID 468 (N): H 8.237 8.237 7.800 0.437 RESID 469 (Y): N 113.180 113.180 115.540 -2.360 RESID 469 (Y): HA 3.614 3.614 4.022 -0.408 RESID 469 (Y): C 173.766 173.766 174.023 -0.257 RESID 469 (Y): CA 60.636 60.636 59.066 1.570 RESID 469 (Y): CB 34.697 34.697 36.228 -1.531 RESID 469 (Y): H 7.975 7.975 7.445 0.530 RESID 470 (V): N 120.871 120.871 118.124 2.747 RESID 470 (V): HA 4.100 4.100 4.292 -0.192 RESID 470 (V): CA 63.555 63.555 61.141 2.414 RESID 470 (V): CB 31.054 31.054 33.269 -2.215 RESID 470 (V): H 8.354 8.354 7.505 0.849 RESID 474 (V): HA 4.288 4.288 3.568 0.720 RESID 474 (V): C 175.489 175.489 175.949 -0.460 RESID 474 (V): CA 61.669 61.669 64.790 -3.120 RESID 474 (V): CB 32.382 32.382 31.939 0.443 RESID 475 (A): N 118.920 118.920 117.915 1.005 RESID 475 (A): HA 4.552 4.552 4.607 -0.055 RESID 475 (A): C 174.363 174.363 174.806 -0.443 RESID 475 (A): CA 52.023 52.023 51.298 0.725 RESID 475 (A): CB 23.339 23.339 21.897 1.442 RESID 475 (A): H 7.321 7.321 7.308 0.013 RESID 476 (E): N 121.933 121.933 122.328 -0.395 RESID 476 (E): HA 5.128 5.128 4.748 0.380 RESID 476 (E): C 173.921 173.921 175.159 -1.238 RESID 476 (E): CA 55.372 55.372 55.667 -0.295 RESID 476 (E): CB 35.144 35.144 33.168 1.976 RESID 476 (E): H 8.969 8.969 8.852 0.117 RESID 477 (S): N 121.397 121.397 122.674 -1.277 RESID 477 (S): HA 4.855 4.855 4.869 -0.014 RESID 477 (S): C 173.315 173.315 172.733 0.582 RESID 477 (S): CA 56.600 56.600 57.534 -0.934 RESID 477 (S): CB 64.022 64.022 64.647 -0.625 RESID 477 (S): H 9.069 9.069 8.418 0.651 RESID 478 (V): N 128.194 128.194 122.951 5.243 RESID 478 (V): HA 5.287 5.287 4.557 0.730 RESID 478 (V): C 173.093 173.093 174.648 -1.555 RESID 478 (V): CA 58.849 58.849 60.093 -1.244 RESID 478 (V): CB 35.764 35.764 34.615 1.149 RESID 478 (V): H 9.081 9.081 8.174 0.907 RESID 479 (A): N 129.566 129.566 129.815 -0.249 RESID 479 (A): HA 4.358 4.358 4.362 -0.004 RESID 479 (A): C 176.760 176.760 177.772 -1.012 RESID 479 (A): CA 52.215 52.215 52.391 -0.176 RESID 479 (A): CB 20.082 20.082 19.616 0.466 RESID 479 (A): H 8.688 8.688 8.296 0.392 RESID 480 (E): N 120.391 120.391 120.194 0.197 RESID 480 (E): HA 4.011 4.011 4.168 -0.157 RESID 480 (E): C 177.201 177.201 177.544 -0.343 RESID 480 (E): CA 58.178 58.178 58.528 -0.350 RESID 480 (E): CB 29.829 29.829 29.547 0.282 RESID 480 (E): H 8.531 8.531 8.597 -0.066 RESID 481 (G): N 110.913 110.913 109.316 1.597 RESID 481 (G): C 174.000 174.000 174.052 -0.052 RESID 481 (G): CA 44.644 44.644 44.312 0.332 RESID 481 (G): H 8.557 8.557 8.538 0.019 RESID 482 (W): N 119.571 119.571 122.630 -3.059 RESID 482 (W): HA 5.200 5.200 5.038 0.162 RESID 482 (W): CA 53.641 53.641 54.200 -0.559 RESID 482 (W): CB 29.556 29.556 29.550 0.006 RESID 482 (W): H 7.066 7.066 7.312 -0.246 RESID 484 (Q): CB 28.700 28.700 27.766 0.934 RESID 485 (A): HA 4.021 4.021 4.204 -0.183 RESID 485 (A): C 180.181 180.181 178.824 1.357 RESID 485 (A): CA 55.328 55.328 54.151 1.177 RESID 485 (A): CB 18.537 18.537 18.711 -0.174 RESID 486 (R): N 114.901 114.901 117.642 -2.741 RESID 486 (R): HA 4.104 4.104 4.040 0.064 RESID 486 (R): C 176.165 176.165 176.597 -0.432 RESID 486 (R): CA 58.068 58.068 58.735 -0.667 RESID 486 (R): CB 29.624 29.624 29.880 -0.256 RESID 486 (R): H 8.998 8.998 8.394 0.604 RESID 487 (D): N 117.227 117.227 116.823 0.404 RESID 487 (D): HA 4.724 4.724 4.603 0.121 RESID 487 (D): C 175.859 175.859 176.312 -0.453 RESID 487 (D): CA 54.873 54.873 55.409 -0.536 RESID 487 (D): CB 41.415 41.415 40.972 0.443 RESID 487 (D): H 7.424 7.424 7.810 -0.386 RESID 488 (Q): N 117.558 117.558 119.077 -1.519 RESID 488 (Q): HA 4.471 4.471 4.512 -0.041 RESID 488 (Q): C 175.010 175.010 175.125 -0.115 RESID 488 (Q): CA 54.037 54.037 54.907 -0.870 RESID 488 (Q): CB 29.989 29.989 30.119 -0.130 RESID 488 (Q): H 7.548 7.548 8.069 -0.521 RESID 489 (V): N 122.991 122.991 124.691 -1.700 RESID 489 (V): HA 4.102 4.102 4.240 -0.138 RESID 489 (V): C 175.471 175.471 176.283 -0.812 RESID 489 (V): CA 62.947 62.947 61.381 1.566 RESID 489 (V): CB 31.473 31.473 31.557 -0.084 RESID 489 (V): H 8.426 8.426 8.564 -0.138 RESID 490 (I): N 128.401 128.401 125.383 3.018 RESID 490 (I): HA 4.310 4.310 3.975 0.335 RESID 490 (I): H 8.474 8.474 8.350 0.124 RESID 491 (E): HA 4.361 4.361 4.096 0.265 RESID 491 (E): C 174.175 174.175 176.236 -2.061 RESID 491 (E): CA 54.874 54.874 57.313 -2.439 RESID 491 (E): CB 31.063 31.063 29.833 1.230 RESID 492 (D): N 117.270 117.270 119.244 -1.974 RESID 492 (D): HA 4.730 4.730 4.596 0.134 RESID 492 (D): CA 52.914 52.914 52.212 0.702 RESID 492 (D): CB 44.223 44.223 41.414 2.809 RESID 492 (D): H 6.870 6.870 8.306 -1.436 RESID 493 (P): C 178.700 178.700 178.848 -0.148 RESID 493 (P): CA 63.429 63.429 63.833 -0.404 RESID 493 (P): CB 32.064 32.064 32.950 -0.886 RESID 494 (C): N 121.800 121.800 114.689 7.111 RESID 494 (C): H 8.010 8.010 8.395 -0.385 RESID 495 (F): CB 36.800 36.800 39.497 -2.697 RESID 500 (V): C 177.132 177.132 177.641 -0.509 RESID 501 (E): N 117.783 117.783 120.028 -2.245 RESID 501 (E): C 178.329 178.329 178.170 0.159 RESID 501 (E): H 8.169 8.169 8.035 0.134 RESID 502 (A): N 120.877 120.877 121.356 -0.479 RESID 502 (A): HA 3.976 3.976 3.888 0.088 RESID 502 (A): C 181.216 181.216 179.715 1.501 RESID 502 (A): CA 55.113 55.113 54.592 0.521 RESID 502 (A): CB 17.660 17.660 17.734 -0.074 RESID 502 (A): H 7.982 7.982 7.204 0.778 RESID 503 (Y): N 116.217 116.217 116.558 -0.341 RESID 503 (Y): HA 4.440 4.440 4.452 -0.012 RESID 503 (Y): C 178.488 178.488 178.933 -0.445 RESID 503 (Y): CA 62.517 62.517 60.203 2.314 RESID 503 (Y): CB 38.834 38.834 38.030 0.804 RESID 503 (Y): H 7.310 7.310 7.527 -0.217 RESID 504 (R): N 122.384 122.384 120.315 2.069 RESID 504 (R): HA 3.748 3.748 4.095 -0.347 RESID 504 (R): C 177.207 177.207 176.956 0.251 RESID 504 (R): CA 59.734 59.734 58.447 1.287 RESID 504 (R): CB 30.200 30.200 29.987 0.213 RESID 504 (R): H 8.424 8.424 7.773 0.651 RESID 505 (Q): N 112.682 112.682 115.158 -2.476 RESID 505 (Q): HA 4.220 4.220 4.466 -0.246 RESID 505 (Q): C 176.342 176.342 176.401 -0.059 RESID 505 (Q): CA 55.587 55.587 55.277 0.310 RESID 505 (Q): CB 28.591 28.591 29.415 -0.824 RESID 505 (Q): H 7.436 7.436 7.573 -0.137 RESID 506 (G): N 107.068 107.068 109.649 -2.581 RESID 506 (G): C 174.202 174.202 173.830 0.372 RESID 506 (G): CA 45.499 45.499 44.958 0.541 RESID 506 (G): H 7.910 7.910 7.971 -0.061 RESID 507 (R): N 123.044 123.044 120.140 2.904 RESID 507 (R): HA 3.857 3.857 4.222 -0.365 RESID 507 (R): C 172.375 172.375 175.649 -3.274 RESID 507 (R): CA 57.969 57.969 56.201 1.768 RESID 507 (R): CB 30.269 30.269 31.392 -1.123 RESID 507 (R): H 7.934 7.934 7.741 0.193 RESID 508 (I): N 120.600 120.600 122.983 -2.383 RESID 508 (I): HA 4.819 4.819 4.241 0.578 RESID 508 (I): C 177.238 177.238 174.893 2.345 RESID 508 (I): CA 59.801 59.801 60.651 -0.850 RESID 508 (I): CB 41.877 41.877 38.956 2.921 RESID 508 (I): H 7.572 7.572 8.218 -0.646 RESID 509 (Q): N 127.676 127.676 128.918 -1.242 RESID 509 (Q): HA 4.761 4.761 4.680 0.081 RESID 509 (Q): C 172.804 172.804 173.597 -0.793 RESID 509 (Q): CA 54.158 54.158 54.560 -0.402 RESID 509 (Q): CB 31.078 31.078 31.024 0.054 RESID 509 (Q): H 8.894 8.894 8.435 0.459 RESID 510 (A): N 132.910 132.910 130.579 2.331 RESID 510 (A): HA 4.912 4.912 4.812 0.100 RESID 510 (A): C 175.581 175.581 176.539 -0.958 RESID 510 (A): CA 51.180 51.180 51.255 -0.075 RESID 510 (A): CB 19.939 19.939 21.045 -1.106 RESID 510 (A): H 9.110 9.110 8.725 0.385 RESID 511 (T): N 123.543 123.543 123.026 0.517 RESID 511 (T): HA 4.636 4.636 4.878 -0.242 RESID 511 (T): C 174.690 174.690 175.297 -0.607 RESID 511 (T): CA 61.883 61.883 61.590 0.293 RESID 511 (T): CB 69.826 69.826 69.900 -0.074 RESID 511 (T): H 9.525 9.525 8.306 1.219 RESID 512 (T): N 129.502 129.502 115.387 14.115 RESID 512 (T): HA 4.524 4.524 3.968 0.556 RESID 512 (T): C 172.791 172.791 173.673 -0.882 RESID 512 (T): CA 63.974 63.974 64.392 -0.418 RESID 512 (T): CB 69.199 69.199 69.080 0.119 RESID 512 (T): H 9.024 9.024 8.848 0.176 RESID 513 (D): N 113.203 113.203 116.716 -3.513 RESID 513 (D): HA 4.891 4.891 4.755 0.136 RESID 513 (D): C 179.282 179.282 175.611 3.671 RESID 513 (D): CA 51.637 51.637 53.291 -1.655 RESID 513 (D): CB 42.591 42.591 42.381 0.210 RESID 513 (D): H 7.263 7.263 7.813 -0.550 RESID 514 (I): N 122.554 122.554 121.797 0.757 RESID 514 (I): HA 3.595 3.595 3.920 -0.325 RESID 514 (I): C 175.984 175.984 176.795 -0.811 RESID 514 (I): CA 64.552 64.552 62.754 1.798 RESID 514 (I): CB 37.796 37.796 37.685 0.111 RESID 514 (I): H 9.465 9.465 8.734 0.731 RESID 515 (F): N 117.573 117.573 117.636 -0.063 RESID 515 (F): HA 4.399 4.399 4.222 0.177 RESID 515 (F): C 176.347 176.347 176.242 0.105 RESID 515 (F): CA 59.346 59.346 60.110 -0.764 RESID 515 (F): CB 37.709 37.709 38.603 -0.895 RESID 515 (F): H 7.804 7.804 8.403 -0.599 RESID 516 (K): N 118.690 118.690 117.287 1.403 RESID 516 (K): HA 4.692 4.692 4.429 0.263 RESID 516 (K): C 175.821 175.821 175.714 0.107 RESID 516 (K): CA 54.851 54.851 55.560 -0.709 RESID 516 (K): CB 33.855 33.855 31.720 2.135 RESID 516 (K): H 7.559 7.559 7.621 -0.062 RESID 517 (A): N 121.471 121.471 121.353 0.118 RESID 517 (A): HA 4.530 4.530 4.561 -0.031 RESID 517 (A): CA 52.124 52.124 51.580 0.544 RESID 517 (A): CB 20.974 20.974 20.767 0.207 RESID 517 (A): H 7.219 7.219 7.324 -0.105 RESID 518 (G): C 175.423 175.423 174.785 0.638 RESID 518 (G): CA 46.692 46.692 45.388 1.304 RESID 519 (L): N 119.857 119.857 117.700 2.157 RESID 519 (L): HA 4.348 4.348 4.081 0.267 RESID 519 (L): C 177.704 177.704 178.918 -1.214 RESID 519 (L): CA 54.535 54.535 56.306 -1.771 RESID 519 (L): CB 41.174 41.174 41.425 -0.251 RESID 519 (L): H 8.531 8.531 7.772 0.759 RESID 520 (T): N 113.386 113.386 109.602 3.784 RESID 520 (T): HA 4.260 4.260 3.753 0.507 RESID 520 (T): CA 61.653 61.653 64.748 -3.095 RESID 520 (T): CB 71.260 71.260 68.257 3.003 RESID 520 (T): H 9.352 9.352 8.574 0.778 RESID 522 (C): HA 4.385 4.385 4.327 0.058 RESID 522 (C): C 175.903 175.903 173.869 2.034 RESID 522 (C): CA 58.664 58.664 59.073 -0.409 RESID 522 (C): CB 31.785 31.785 26.180 5.604 RESID 523 (H): N 125.416 125.416 120.220 5.196 RESID 523 (H): HA 4.430 4.430 4.381 0.049 RESID 523 (H): C 178.292 178.292 176.407 1.885 RESID 523 (H): CA 55.874 55.874 56.316 -0.442 RESID 523 (H): CB 33.792 33.792 30.661 3.131 RESID 523 (H): H 7.210 7.210 7.742 -0.532 RESID 524 (L): N 120.382 120.382 120.453 -0.071 RESID 524 (L): HA 3.447 3.447 3.582 -0.135 RESID 524 (L): C 179.772 179.772 178.212 1.560 RESID 524 (L): CA 58.643 58.643 58.770 -0.127 RESID 524 (L): CB 41.395 41.395 41.054 0.341 RESID 524 (L): H 8.407 8.407 8.658 -0.251 RESID 525 (N): N 115.617 115.617 117.038 -1.421 RESID 525 (N): HA 4.474 4.474 4.403 0.071 RESID 525 (N): C 176.493 176.493 176.851 -0.358 RESID 525 (N): CA 55.154 55.154 55.628 -0.474 RESID 525 (N): CB 38.056 38.056 37.619 0.437 RESID 525 (N): H 8.540 8.540 8.330 0.210 RESID 526 (Q): N 116.828 116.828 116.059 0.769 RESID 526 (Q): HA 4.004 4.004 4.367 -0.363 RESID 526 (Q): C 175.549 175.549 177.080 -1.531 RESID 526 (Q): CA 57.483 57.483 57.020 0.463 RESID 526 (Q): CB 29.433 29.433 29.854 -0.421 RESID 526 (Q): H 7.492 7.492 7.825 -0.333 RESID 527 (L): N 115.200 115.200 118.661 -3.461 RESID 527 (L): HA 4.064 4.064 4.530 -0.466 RESID 527 (L): C 178.808 178.808 177.621 1.187 RESID 527 (L): CA 55.460 55.460 56.146 -0.686 RESID 527 (L): CB 43.643 43.643 42.440 1.203 RESID 527 (L): H 6.803 6.803 7.980 -1.177 RESID 528 (R): N 121.174 121.174 120.984 0.190 RESID 528 (R): HA 4.230 4.230 4.359 -0.129 RESID 528 (R): CA 61.240 61.240 59.311 1.929 RESID 528 (R): CB 28.670 28.670 27.770 0.900 RESID 528 (R): H 8.763 8.763 8.688 0.075 RESID 529 (P): HA 4.397 4.397 4.271 0.126 RESID 529 (P): C 176.672 176.672 177.755 -1.083 RESID 529 (P): CA 65.693 65.693 65.200 0.493 RESID 529 (P): CB 30.983 30.983 30.937 0.046 RESID 530 (L): N 112.952 112.952 114.166 -1.214 RESID 530 (L): HA 4.198 4.198 4.239 -0.041 RESID 530 (L): C 176.746 176.746 176.441 0.305 RESID 530 (L): CA 53.564 53.564 54.964 -1.400 RESID 530 (L): CB 42.143 42.143 41.764 0.379 RESID 530 (L): H 6.762 6.762 7.935 -1.173 RESID 531 (K): N 114.491 114.491 112.908 1.583 RESID 531 (K): HA 3.921 3.921 3.963 -0.042 RESID 531 (K): C 173.427 173.427 175.777 -2.350 RESID 531 (K): CA 56.732 56.732 56.753 -0.021 RESID 531 (K): CB 28.329 28.329 29.380 -1.051 RESID 531 (K): H 8.319 8.319 7.614 0.705 RESID 532 (V): N 114.641 114.641 113.454 1.187 RESID 532 (V): HA 2.631 2.631 3.980 -1.349 RESID 532 (V): C 174.660 174.660 175.520 -0.860 RESID 532 (V): CA 65.644 65.644 62.572 3.072 RESID 532 (V): CB 32.120 32.120 31.469 0.651 RESID 532 (V): H 6.295 6.295 7.213 -0.918 RESID 533 (R): N 120.970 120.970 125.374 -4.404 RESID 533 (R): HA 4.473 4.473 4.429 0.044 RESID 533 (R): C 173.734 173.734 175.648 -1.914 RESID 533 (R): CA 55.062 55.062 56.435 -1.373 RESID 533 (R): CB 30.163 30.163 31.269 -1.106 RESID 533 (R): H 8.446 8.446 7.966 0.480 RESID 534 (A): N 123.443 123.443 120.166 3.277 RESID 534 (A): HA 4.842 4.842 4.837 0.005 RESID 534 (A): C 176.821 176.821 175.483 1.338 RESID 534 (A): CA 51.093 51.093 50.596 0.497 RESID 534 (A): CB 24.474 24.474 22.103 2.371 RESID 534 (A): H 8.477 8.477 7.447 1.030 RESID 535 (N): N 121.981 121.981 121.268 0.713 RESID 535 (N): HA 5.709 5.709 5.102 0.607 RESID 535 (N): C 171.453 171.453 173.346 -1.893 RESID 535 (N): CA 52.188 52.188 53.033 -0.845 RESID 535 (N): CB 44.081 44.081 42.151 1.930 RESID 535 (N): H 8.910 8.910 8.627 0.283 RESID 536 (L): N 132.341 132.341 127.193 5.148 RESID 536 (L): HA 5.104 5.104 4.286 0.818 RESID 536 (L): C 173.245 173.245 173.730 -0.485 RESID 536 (L): CA 53.812 53.812 53.386 0.426 RESID 536 (L): CB 41.977 41.977 44.722 -2.745 RESID 536 (L): H 9.242 9.242 7.495 1.747 RESID 537 (V): N 126.829 126.829 124.930 1.899 RESID 537 (V): HA 4.580 4.580 4.946 -0.366 RESID 537 (V): C 174.764 174.764 174.663 0.101 RESID 537 (V): CA 61.450 61.450 60.050 1.400 RESID 537 (V): CB 35.260 35.260 35.892 -0.631 RESID 537 (V): H 9.258 9.258 8.205 1.053 RESID 538 (V): N 120.280 120.280 117.873 2.407 RESID 538 (V): HA 5.240 5.240 4.876 0.364 RESID 538 (V): CA 56.785 56.785 58.096 -1.311 RESID 538 (V): CB 33.470 33.470 34.450 -0.980 RESID 538 (V): H 8.809 8.809 8.030 0.779 RESID 539 (P): HA 4.756 4.756 4.658 0.098 RESID 539 (P): C 175.826 175.826 175.643 0.183 RESID 539 (P): CA 62.754 62.754 62.848 -0.094 RESID 539 (P): CB 34.400 34.400 32.649 1.751 RESID 540 (M): N 118.724 118.724 123.855 -5.131 RESID 540 (M): HA 4.397 4.397 4.873 -0.476 RESID 540 (M): C 173.839 173.839 173.934 -0.095 RESID 540 (M): CA 55.758 55.758 54.942 0.816 RESID 540 (M): CB 34.217 34.217 35.153 -0.936 RESID 540 (M): H 8.360 8.360 8.127 0.233 RESID 541 (V): N 125.320 125.320 121.441 3.879 RESID 541 (V): HA 5.100 5.100 5.353 -0.253 RESID 541 (V): C 174.569 174.569 173.760 0.809 RESID 541 (V): CA 60.526 60.526 59.301 1.224 RESID 541 (V): CB 34.461 34.461 35.072 -0.611 RESID 541 (V): H 8.383 8.383 8.328 0.055 RESID 542 (I): N 125.677 125.677 124.515 1.162 RESID 542 (I): HA 4.256 4.256 4.313 -0.057 RESID 542 (I): C 175.815 175.815 175.139 0.676 RESID 542 (I): CA 60.441 60.441 60.398 0.043 RESID 542 (I): CB 41.219 41.219 40.478 0.741 RESID 542 (I): H 8.470 8.470 9.098 -0.628 RESID 543 (D): N 130.204 130.204 127.884 2.320 RESID 543 (D): HA 4.150 4.150 4.387 -0.237 RESID 543 (D): CA 56.014 56.014 55.172 0.842 RESID 543 (D): CB 39.515 39.515 40.533 -1.018 RESID 543 (D): H 9.650 9.650 8.701 0.949 RESID 544 (D): HA 4.180 4.180 4.238 -0.058 RESID 544 (D): C 174.473 174.473 174.808 -0.335 RESID 544 (D): CA 55.500 55.500 55.431 0.069 RESID 544 (D): CB 40.941 40.941 39.969 0.972 RESID 545 (Q): N 117.251 117.251 116.649 0.602 RESID 545 (Q): CA 53.533 53.533 55.173 -1.640 RESID 545 (Q): H 7.868 7.868 7.375 0.493 RESID 546 (L): C 174.500 174.500 176.089 -1.589 RESID 547 (F): N 130.200 130.200 127.687 2.513 RESID 547 (F): HA 4.650 4.650 4.531 0.119 RESID 547 (F): C 176.033 176.033 174.412 1.621 RESID 547 (F): CA 59.700 59.700 58.530 1.170 RESID 547 (F): CB 40.800 40.800 42.301 -1.501 RESID 547 (F): H 9.120 9.120 8.730 0.390 RESID 548 (G): N 102.705 102.705 104.155 -1.450 RESID 548 (G): C 169.494 169.494 171.654 -2.160 RESID 548 (G): CA 46.008 46.008 45.334 0.674 RESID 548 (G): H 7.939 7.939 7.520 0.419 RESID 549 (L): N 118.437 118.437 118.398 0.039 RESID 549 (L): HA 4.870 4.870 4.997 -0.127 RESID 549 (L): C 173.746 173.746 175.494 -1.748 RESID 549 (L): CA 53.108 53.108 54.736 -1.628 RESID 549 (L): CB 44.752 44.752 46.253 -1.501 RESID 549 (L): H 9.279 9.279 7.803 1.476 RESID 550 (L): N 127.359 127.359 122.972 4.387 RESID 550 (L): HA 4.881 4.881 4.654 0.228 RESID 550 (L): C 174.669 174.669 176.128 -1.459 RESID 550 (L): CA 54.216 54.216 54.796 -0.580 RESID 550 (L): CB 42.954 42.954 42.329 0.625 RESID 550 (L): H 9.068 9.068 8.069 0.999 RESID 551 (I): N 126.177 126.177 122.969 3.208 RESID 551 (I): HA 5.234 5.234 5.225 0.009 RESID 551 (I): C 173.709 173.709 174.362 -0.653 RESID 551 (I): CA 59.720 59.720 59.249 0.471 RESID 551 (I): CB 42.210 42.210 41.250 0.960 RESID 551 (I): H 8.584 8.584 8.069 0.515 RESID 552 (A): N 129.345 129.345 128.321 1.024 RESID 552 (A): HA 5.194 5.194 4.646 0.548 RESID 552 (A): C 175.549 175.549 175.203 0.346 RESID 552 (A): CA 49.380 49.380 50.555 -1.175 RESID 552 (A): CB 23.712 23.712 21.145 2.567 RESID 552 (A): H 9.709 9.709 7.978 1.731 RESID 553 (H): N 115.303 115.303 121.847 -6.544 RESID 553 (H): HA 6.162 6.162 5.246 0.916 RESID 553 (H): C 177.121 177.121 174.738 2.383 RESID 553 (H): CA 51.965 51.965 54.532 -2.567 RESID 553 (H): CB 36.593 36.593 31.795 4.798 RESID 553 (H): H 9.151 9.151 8.000 1.151 RESID 554 (Q): N 124.107 124.107 124.127 -0.020 RESID 554 (Q): HA 4.540 4.540 4.379 0.161 RESID 554 (Q): C 174.320 174.320 175.413 -1.093 RESID 554 (Q): CA 55.976 55.976 55.058 0.918 RESID 554 (Q): CB 30.828 30.828 29.397 1.431 RESID 554 (Q): H 8.647 8.647 8.798 -0.151 RESID 555 (A): N 136.582 136.582 129.831 6.751 RESID 555 (A): HA 4.617 4.617 4.503 0.114 RESID 555 (A): C 177.422 177.422 177.056 0.366 RESID 555 (A): CA 52.406 52.406 52.985 -0.579 RESID 555 (A): CB 19.553 19.553 18.016 1.537 RESID 555 (A): H 11.550 11.550 8.543 3.007 RESID 556 (S): N 111.945 111.945 112.536 -0.591 RESID 556 (S): HA 4.044 4.044 4.298 -0.254 RESID 556 (S): C 174.912 174.912 173.163 1.749 RESID 556 (S): CA 61.145 61.145 59.103 2.042 RESID 556 (S): CB 62.905 62.905 63.647 -0.742 RESID 556 (S): H 8.083 8.083 8.137 -0.054 RESID 557 (E): N 117.238 117.238 116.936 0.302 RESID 557 (E): CA 53.900 53.900 54.692 -0.792 RESID 557 (E): CB 30.171 30.171 30.008 0.164 RESID 557 (E): H 7.318 7.318 7.735 -0.417 RESID 558 (P): HA 4.194 4.194 4.429 -0.235 RESID 558 (P): C 174.855 174.855 175.790 -0.935 RESID 558 (P): CA 62.915 62.915 63.046 -0.131 RESID 558 (P): CB 32.862 32.862 32.244 0.618 RESID 559 (R): N 121.957 121.957 122.005 -0.048 RESID 559 (R): HA 3.945 3.945 4.359 -0.414 RESID 559 (R): C 171.134 171.134 174.631 -3.497 RESID 559 (R): CA 55.538 55.538 54.059 1.479 RESID 559 (R): CB 33.169 33.169 31.535 1.633 RESID 559 (R): H 7.836 7.836 7.983 -0.147 RESID 560 (Q): N 126.067 126.067 122.595 3.472 RESID 560 (Q): HA 4.372 4.372 3.603 0.769 RESID 560 (Q): C 175.848 175.848 175.055 0.793 RESID 560 (Q): CA 53.622 53.622 54.717 -1.095 RESID 560 (Q): CB 27.811 27.811 28.825 -1.014 RESID 560 (Q): H 8.332 8.332 8.228 0.104 RESID 561 (W): N 133.373 133.373 127.606 5.767 RESID 561 (W): HA 4.522 4.522 4.488 0.034 RESID 561 (W): C 176.141 176.141 175.589 0.552 RESID 561 (W): CA 56.337 56.337 56.733 -0.395 RESID 561 (W): CB 28.840 28.840 29.620 -0.780 RESID 561 (W): H 7.982 7.982 7.140 0.842 RESID 562 (Q): N 124.678 124.678 120.383 4.295 RESID 562 (Q): HA 4.454 4.454 4.444 0.010 RESID 562 (Q): C 177.088 177.088 177.270 -0.182 RESID 562 (Q): CA 54.676 54.676 54.552 0.124 RESID 562 (Q): CB 30.526 30.526 29.333 1.193 RESID 562 (Q): H 9.763 9.763 8.339 1.424 RESID 563 (E): N 124.545 124.545 124.976 -0.431 RESID 563 (E): HA 3.907 3.907 4.034 -0.127 RESID 563 (E): C 178.742 178.742 178.181 0.561 RESID 563 (E): CA 61.275 61.275 60.273 1.002 RESID 563 (E): CB 29.149 29.149 29.246 -0.097 RESID 563 (E): H 9.210 9.210 9.120 0.090 RESID 564 (I): N 115.275 115.275 114.353 0.922 RESID 564 (I): HA 4.208 4.208 4.046 0.162 RESID 564 (I): C 177.462 177.462 177.636 -0.174 RESID 564 (I): CA 63.380 63.380 64.034 -0.654 RESID 564 (I): CB 37.828 37.828 36.544 1.284 RESID 564 (I): H 8.496 8.496 8.101 0.395 RESID 565 (E): N 121.174 121.174 121.846 -0.672 RESID 565 (E): HA 4.009 4.009 4.202 -0.193 RESID 565 (E): C 178.217 178.217 179.818 -1.601 RESID 565 (E): CA 58.713 58.713 59.770 -1.057 RESID 565 (E): CB 29.685 29.685 29.271 0.414 RESID 565 (E): H 6.668 6.668 7.457 -0.789 RESID 566 (I): N 119.747 119.747 120.854 -1.107 RESID 566 (I): HA 3.387 3.387 3.758 -0.371 RESID 566 (I): C 178.911 178.911 178.077 0.834 RESID 566 (I): CA 66.484 66.484 66.003 0.481 RESID 566 (I): CB 38.410 38.410 37.848 0.562 RESID 566 (I): H 8.165 8.165 8.712 -0.547 RESID 567 (D): N 120.827 120.827 120.459 0.368 RESID 567 (D): HA 4.373 4.373 4.407 -0.034 RESID 567 (D): C 179.462 179.462 179.183 0.279 RESID 567 (D): CA 57.949 57.949 57.669 0.280 RESID 567 (D): CB 40.516 40.516 40.126 0.390 RESID 567 (D): H 8.574 8.574 7.857 0.717 RESID 568 (Q): N 118.625 118.625 119.481 -0.856 RESID 568 (Q): HA 4.140 4.140 4.083 0.057 RESID 568 (Q): C 179.204 179.204 178.692 0.512 RESID 568 (Q): CA 59.294 59.294 58.743 0.550 RESID 568 (Q): CB 29.558 29.558 28.948 0.610 RESID 568 (Q): H 8.321 8.321 8.288 0.033 RESID 569 (F): N 124.764 124.764 120.946 3.818 RESID 569 (F): HA 4.310 4.310 4.235 0.075 RESID 569 (F): C 177.387 177.387 177.158 0.229 RESID 569 (F): CA 61.106 61.106 60.498 0.608 RESID 569 (F): CB 40.452 40.452 39.276 1.176 RESID 569 (F): H 8.999 8.999 8.469 0.530 RESID 570 (S): N 113.882 113.882 114.950 -1.068 RESID 570 (S): HA 4.145 4.145 3.994 0.151 RESID 570 (S): C 177.181 177.181 177.010 0.171 RESID 570 (S): CA 61.933 61.933 62.200 -0.267 RESID 570 (S): CB 63.049 63.049 62.600 0.449 RESID 570 (S): H 8.979 8.979 8.673 0.306 RESID 571 (E): N 123.710 123.710 121.440 2.270 RESID 571 (E): HA 4.146 4.146 4.033 0.113 RESID 571 (E): C 179.006 179.006 179.151 -0.145 RESID 571 (E): CA 59.437 59.437 58.952 0.485 RESID 571 (E): CB 29.269 29.269 29.284 -0.015 RESID 571 (E): H 8.282 8.282 7.964 0.318 RESID 572 (L): N 123.115 123.115 120.907 2.208 RESID 572 (L): HA 4.030 4.030 3.957 0.073 RESID 572 (L): C 178.204 178.204 178.274 -0.070 RESID 572 (L): CA 58.186 58.186 57.876 0.310 RESID 572 (L): CB 41.303 41.303 41.568 -0.265 RESID 572 (L): H 7.722 7.722 7.420 0.302 RESID 573 (A): N 120.384 120.384 120.305 0.079 RESID 573 (A): HA 3.703 3.703 3.858 -0.155 RESID 573 (A): C 180.276 180.276 179.578 0.698 RESID 573 (A): CA 55.577 55.577 54.718 0.859 RESID 573 (A): CB 19.090 19.090 17.980 1.110 RESID 573 (A): H 7.701 7.701 7.225 0.476 RESID 574 (S): N 116.150 116.150 113.219 2.931 RESID 574 (S): HA 4.373 4.373 4.090 0.283 RESID 574 (S): C 177.259 177.259 176.478 0.781 RESID 574 (S): CA 61.851 61.851 60.832 1.019 RESID 574 (S): CB 62.460 62.460 63.028 -0.568 RESID 574 (S): H 8.679 8.679 8.123 0.556 RESID 575 (T): N 120.316 120.316 116.830 3.486 RESID 575 (T): HA 3.985 3.985 4.025 -0.040 RESID 575 (T): C 177.023 177.023 176.563 0.460 RESID 575 (T): CA 66.859 66.859 66.415 0.444 RESID 575 (T): CB 68.370 68.370 68.344 0.026 RESID 575 (T): H 8.685 8.685 7.753 0.932 RESID 576 (G): N 107.996 107.996 109.430 -1.434 RESID 576 (G): C 174.096 174.096 175.932 -1.836 RESID 576 (G): CA 47.730 47.730 47.262 0.468 RESID 576 (G): H 8.565 8.565 7.788 0.777 RESID 577 (S): N 118.026 118.026 118.104 -0.078 RESID 577 (S): HA 3.840 3.840 3.991 -0.151 RESID 577 (S): CA 63.146 63.146 61.863 1.283 RESID 577 (S): H 8.425 8.425 7.418 1.007 RESID 578 (L): HA 3.700 3.700 4.007 -0.307 RESID 578 (L): C 179.316 179.316 179.102 0.214 RESID 578 (L): CA 57.995 57.995 57.646 0.349 RESID 578 (L): CB 41.739 41.739 41.385 0.354 RESID 579 (V): N 122.330 122.330 118.172 4.158 RESID 579 (V): CB 31.123 31.123 31.209 -0.086 RESID 579 (V): H 8.773 8.773 7.082 1.691 RESID 584 (H): HA 4.332 4.332 4.231 0.101 RESID 584 (H): C 177.320 177.320 177.499 -0.179 RESID 584 (H): CA 59.034 59.034 59.672 -0.638 RESID 584 (H): CB 29.981 29.981 29.542 0.439 RESID 585 (F): N 118.557 118.557 119.466 -0.909 RESID 585 (F): HA 4.316 4.316 4.167 0.149 RESID 585 (F): C 178.195 178.195 176.899 1.296 RESID 585 (F): CA 60.326 60.326 61.424 -1.098 RESID 585 (F): CB 38.773 38.773 39.267 -0.494 RESID 585 (F): H 8.065 8.065 7.378 0.687 RESID 586 (L): N 121.964 121.964 119.842 2.122 RESID 586 (L): HA 4.060 4.060 3.774 0.286 RESID 586 (L): C 178.863 178.863 179.096 -0.233 RESID 586 (L): CA 57.423 57.423 58.400 -0.977 RESID 586 (L): CB 42.042 42.042 41.504 0.538 RESID 586 (L): H 8.153 8.153 8.777 -0.624 RESID 587 (E): N 119.163 119.163 118.644 0.519 RESID 587 (E): HA 4.016 4.016 3.857 0.159 RESID 587 (E): C 178.330 178.330 179.281 -0.951 RESID 587 (E): CA 58.475 58.475 59.569 -1.094 RESID 587 (E): CB 29.825 29.825 29.260 0.565 RESID 587 (E): H 8.234 8.234 8.673 -0.439 RESID 588 (Q): N 118.390 118.390 118.235 0.155 RESID 588 (Q): HA 4.136 4.136 4.031 0.105 RESID 588 (Q): C 177.452 177.452 178.666 -1.214 RESID 588 (Q): CA 57.188 57.188 58.014 -0.826 RESID 588 (Q): CB 28.932 28.932 28.332 0.600 RESID 588 (Q): H 8.003 8.003 7.498 0.505 RESID 589 (T): N 115.070 115.070 116.949 -1.879 RESID 589 (T): HA 4.136 4.136 3.715 0.421 RESID 589 (T): C 175.620 175.620 175.896 -0.276 RESID 589 (T): CA 63.840 63.840 66.106 -2.267 RESID 589 (T): CB 69.380 69.380 68.376 1.004 RESID 589 (T): H 7.957 7.957 8.056 -0.099 RESID 590 (I): N 122.655 122.655 119.976 2.679 RESID 590 (I): HA 3.926 3.926 3.685 0.241 RESID 590 (I): C 176.914 176.914 177.789 -0.875 RESID 590 (I): CA 62.663 62.663 64.700 -2.037 RESID 590 (I): CB 38.222 38.222 37.796 0.426 RESID 590 (I): H 7.985 7.985 7.957 0.028 RESID 591 (A): N 125.105 125.105 122.148 2.957 RESID 591 (A): HA 4.181 4.181 4.116 0.065 RESID 591 (A): C 178.466 178.466 178.453 0.013 RESID 591 (A): CA 53.502 53.502 54.818 -1.316 RESID 591 (A): CB 18.788 18.788 17.959 0.829 RESID 591 (A): H 8.086 8.086 7.677 0.409 RESID 592 (S): N 113.591 113.591 113.568 0.023 RESID 592 (S): HA 4.298 4.298 4.284 0.014 RESID 592 (S): C 174.886 174.886 174.181 0.705 RESID 592 (S): CA 58.939 58.939 59.629 -0.690 RESID 592 (S): CB 63.738 63.738 63.256 0.482 RESID 592 (S): H 7.957 7.957 7.686 0.271 N HA C CA CB H RESID 432 (V): -1.578 0.420 -1.048 -2.745 0.708 0.133 RESID 433 (Q): 6.713 ----- ----- ----- 1.276 0.028 RESID 435 (S): ----- -0.094 3.494 -1.002 -0.094 ----- RESID 436 (E): 0.336 0.107 0.386 -1.323 0.747 0.185 RESID 437 (L): -0.009 -0.284 ----- 0.804 1.865 -0.158 RESID 440 (R): ----- -0.695 -2.420 0.416 -0.127 ----- RESID 441 (Q): 0.171 -0.415 -0.294 0.161 -0.882 -0.491 RESID 442 (A): -3.465 0.086 1.885 -0.607 0.694 -1.277 RESID 443 (I): 6.313 -0.238 0.064 1.449 0.105 0.284 RESID 444 (F): -1.303 0.170 0.177 -2.501 -0.892 0.818 RESID 445 (E): -2.299 -0.120 -0.079 -0.448 0.071 -0.305 RESID 446 (T): 1.043 0.002 -0.583 0.647 -0.570 0.271 RESID 447 (L): -0.002 -0.015 0.923 0.743 1.181 1.056 RESID 448 (V): -9.245 0.336 0.165 -1.538 -1.640 0.039 RESID 449 (A): 1.668 0.217 1.667 -0.213 0.408 -0.563 RESID 450 (K): -0.898 0.043 0.547 -1.054 -0.878 0.502 RESID 451 (G): 0.187 ----- -2.265 0.509 ----- 0.003 RESID 452 (R): 1.197 0.139 1.120 0.520 -0.132 -0.127 RESID 453 (E): 1.279 -0.090 0.239 0.353 0.626 0.336 RESID 454 (L): 0.276 0.044 -0.229 0.085 0.493 -0.142 RESID 455 (L): -1.952 -0.021 -0.165 -0.650 1.310 -0.762 RESID 456 (A): 5.064 0.123 0.541 0.445 0.138 1.073 RESID 457 (C): -6.467 0.992 -2.477 -2.814 0.079 -0.850 RESID 458 (D): -7.688 0.384 -0.080 1.212 1.487 -1.713 RESID 459 (R): 2.900 0.772 0.667 0.391 0.547 0.408 RESID 460 (V): 5.992 0.921 1.664 0.673 -0.554 0.990 RESID 461 (I): -1.727 0.362 1.187 -0.579 1.022 0.535 RESID 462 (V): -2.549 0.143 -0.654 0.236 -0.340 -1.029 RESID 463 (Y): 4.274 -0.430 0.534 -0.323 -0.634 0.693 RESID 464 (A): 3.020 0.073 0.714 1.029 0.339 0.521 RESID 465 (F): -0.540 -0.366 1.571 0.932 3.594 -0.454 RESID 466 (D): -2.335 0.475 1.208 -1.137 -0.977 0.174 RESID 467 (D): -1.821 -0.262 0.971 1.420 -0.197 -0.189 RESID 468 (N): -0.169 -0.092 -0.798 0.553 1.229 0.437 RESID 469 (Y): -2.360 -0.408 -0.257 1.570 -1.531 0.530 RESID 470 (V): 2.747 -0.192 ----- 2.414 -2.215 0.849 RESID 474 (V): ----- 0.720 -0.460 -3.120 0.443 ----- RESID 475 (A): 1.005 -0.055 -0.443 0.725 1.442 0.013 RESID 476 (E): -0.395 0.380 -1.238 -0.295 1.976 0.117 RESID 477 (S): -1.277 -0.014 0.582 -0.934 -0.625 0.651 RESID 478 (V): 5.243 0.730 -1.555 -1.244 1.149 0.907 RESID 479 (A): -0.249 -0.004 -1.012 -0.176 0.466 0.392 RESID 480 (E): 0.197 -0.157 -0.343 -0.350 0.282 -0.066 RESID 481 (G): 1.597 ----- -0.052 0.332 ----- 0.019 RESID 482 (W): -3.059 0.162 ----- -0.559 0.006 -0.246 RESID 484 (Q): ----- ----- ----- ----- 0.934 ----- RESID 485 (A): ----- -0.183 1.357 1.177 -0.174 ----- RESID 486 (R): -2.741 0.064 -0.432 -0.667 -0.256 0.604 RESID 487 (D): 0.404 0.121 -0.453 -0.536 0.443 -0.386 RESID 488 (Q): -1.519 -0.041 -0.115 -0.870 -0.130 -0.521 RESID 489 (V): -1.700 -0.138 -0.812 1.566 -0.084 -0.138 RESID 490 (I): 3.018 0.335 ----- ----- ----- 0.124 RESID 491 (E): ----- 0.265 -2.061 -2.439 1.230 ----- RESID 492 (D): -1.974 0.134 ----- 0.702 2.809 -1.436 RESID 493 (P): ----- ----- -0.148 -0.404 -0.886 ----- RESID 494 (C): 7.111 ----- ----- ----- ----- -0.385 RESID 495 (F): ----- ----- ----- ----- -2.697 ----- RESID 500 (V): ----- ----- -0.509 ----- ----- ----- RESID 501 (E): -2.245 ----- 0.159 ----- ----- 0.134 RESID 502 (A): -0.479 0.088 1.501 0.521 -0.074 0.778 RESID 503 (Y): -0.341 -0.012 -0.445 2.314 0.804 -0.217 RESID 504 (R): 2.069 -0.347 0.251 1.287 0.213 0.651 RESID 505 (Q): -2.476 -0.246 -0.059 0.310 -0.824 -0.137 RESID 506 (G): -2.581 ----- 0.372 0.541 ----- -0.061 RESID 507 (R): 2.904 -0.365 -3.274 1.768 -1.123 0.193 RESID 508 (I): -2.383 0.578 2.345 -0.850 2.921 -0.646 RESID 509 (Q): -1.242 0.081 -0.793 -0.402 0.054 0.459 RESID 510 (A): 2.331 0.100 -0.958 -0.075 -1.106 0.385 RESID 511 (T): 0.517 -0.242 -0.607 0.293 -0.074 1.219 RESID 512 (T): 14.115 0.556 -0.882 -0.418 0.119 0.176 RESID 513 (D): -3.513 0.136 3.671 -1.655 0.210 -0.550 RESID 514 (I): 0.757 -0.325 -0.811 1.798 0.111 0.731 RESID 515 (F): -0.063 0.177 0.105 -0.764 -0.895 -0.599 RESID 516 (K): 1.403 0.263 0.107 -0.709 2.135 -0.062 RESID 517 (A): 0.118 -0.031 ----- 0.544 0.207 -0.105 RESID 518 (G): ----- ----- 0.638 1.304 ----- ----- RESID 519 (L): 2.157 0.267 -1.214 -1.771 -0.251 0.759 RESID 520 (T): 3.784 0.507 ----- -3.095 3.003 0.778 RESID 522 (C): ----- 0.058 2.034 -0.409 5.604 ----- RESID 523 (H): 5.196 0.049 1.885 -0.442 3.131 -0.532 RESID 524 (L): -0.071 -0.135 1.560 -0.127 0.341 -0.251 RESID 525 (N): -1.421 0.071 -0.358 -0.474 0.437 0.210 RESID 526 (Q): 0.769 -0.363 -1.531 0.463 -0.421 -0.333 RESID 527 (L): -3.461 -0.466 1.187 -0.686 1.203 -1.177 RESID 528 (R): 0.190 -0.129 ----- 1.929 0.900 0.075 RESID 529 (P): ----- 0.126 -1.083 0.493 0.046 ----- RESID 530 (L): -1.214 -0.041 0.305 -1.400 0.379 -1.173 RESID 531 (K): 1.583 -0.042 -2.350 -0.021 -1.051 0.705 RESID 532 (V): 1.187 -1.349 -0.860 3.072 0.651 -0.918 RESID 533 (R): -4.404 0.044 -1.914 -1.373 -1.106 0.480 RESID 534 (A): 3.277 0.005 1.338 0.497 2.371 1.030 RESID 535 (N): 0.713 0.607 -1.893 -0.845 1.930 0.283 RESID 536 (L): 5.148 0.818 -0.485 0.426 -2.745 1.747 RESID 537 (V): 1.899 -0.366 0.101 1.400 -0.631 1.053 RESID 538 (V): 2.407 0.364 ----- -1.311 -0.980 0.779 RESID 539 (P): ----- 0.098 0.183 -0.094 1.751 ----- RESID 540 (M): -5.131 -0.476 -0.095 0.816 -0.936 0.233 RESID 541 (V): 3.879 -0.253 0.809 1.224 -0.611 0.055 RESID 542 (I): 1.162 -0.057 0.676 0.043 0.741 -0.628 RESID 543 (D): 2.320 -0.237 ----- 0.842 -1.018 0.949 RESID 544 (D): ----- -0.058 -0.335 0.069 0.972 ----- RESID 545 (Q): 0.602 ----- ----- -1.640 ----- 0.493 RESID 546 (L): ----- ----- -1.589 ----- ----- ----- RESID 547 (F): 2.513 0.119 1.621 1.170 -1.501 0.390 RESID 548 (G): -1.450 ----- -2.160 0.674 ----- 0.419 RESID 549 (L): 0.039 -0.127 -1.748 -1.628 -1.501 1.476 RESID 550 (L): 4.387 0.228 -1.459 -0.580 0.625 0.999 RESID 551 (I): 3.208 0.009 -0.653 0.471 0.960 0.515 RESID 552 (A): 1.024 0.548 0.346 -1.175 2.567 1.731 RESID 553 (H): -6.544 0.916 2.383 -2.567 4.798 1.151 RESID 554 (Q): -0.020 0.161 -1.093 0.918 1.431 -0.151 RESID 555 (A): 6.751 0.114 0.366 -0.579 1.537 3.007 RESID 556 (S): -0.591 -0.254 1.749 2.042 -0.742 -0.054 RESID 557 (E): 0.302 ----- ----- -0.792 0.164 -0.417 RESID 558 (P): ----- -0.235 -0.935 -0.131 0.618 ----- RESID 559 (R): -0.048 -0.414 -3.497 1.479 1.633 -0.147 RESID 560 (Q): 3.472 0.769 0.793 -1.095 -1.014 0.104 RESID 561 (W): 5.767 0.034 0.552 -0.395 -0.780 0.842 RESID 562 (Q): 4.295 0.010 -0.182 0.124 1.193 1.424 RESID 563 (E): -0.431 -0.127 0.561 1.002 -0.097 0.090 RESID 564 (I): 0.922 0.162 -0.174 -0.654 1.284 0.395 RESID 565 (E): -0.672 -0.193 -1.601 -1.057 0.414 -0.789 RESID 566 (I): -1.107 -0.371 0.834 0.481 0.562 -0.547 RESID 567 (D): 0.368 -0.034 0.279 0.280 0.390 0.717 RESID 568 (Q): -0.856 0.057 0.512 0.550 0.610 0.033 RESID 569 (F): 3.818 0.075 0.229 0.608 1.176 0.530 RESID 570 (S): -1.068 0.151 0.171 -0.267 0.449 0.306 RESID 571 (E): 2.270 0.113 -0.145 0.485 -0.015 0.318 RESID 572 (L): 2.208 0.073 -0.070 0.310 -0.265 0.302 RESID 573 (A): 0.079 -0.155 0.698 0.859 1.110 0.476 RESID 574 (S): 2.931 0.283 0.781 1.019 -0.568 0.556 RESID 575 (T): 3.486 -0.040 0.460 0.444 0.026 0.932 RESID 576 (G): -1.434 ----- -1.836 0.468 ----- 0.777 RESID 577 (S): -0.078 -0.151 ----- 1.283 ----- 1.007 RESID 578 (L): ----- -0.307 0.214 0.349 0.354 ----- RESID 579 (V): 4.158 ----- ----- ----- -0.086 1.691 RESID 584 (H): ----- 0.101 -0.179 -0.638 0.439 ----- RESID 585 (F): -0.909 0.149 1.296 -1.098 -0.494 0.687 RESID 586 (L): 2.122 0.286 -0.233 -0.977 0.538 -0.624 RESID 587 (E): 0.519 0.159 -0.951 -1.094 0.565 -0.439 RESID 588 (Q): 0.155 0.105 -1.214 -0.826 0.600 0.505 RESID 589 (T): -1.879 0.421 -0.276 -2.267 1.004 -0.099 RESID 590 (I): 2.679 0.241 -0.875 -2.037 0.426 0.028 RESID 591 (A): 2.957 0.065 0.013 -1.316 0.829 0.409 RESID 592 (S): 0.023 0.014 0.705 -0.690 0.482 0.271 DATA CS_STAT_INFO N RMS: 3.172 ppm Count: 127 Average Difference: -0.593 +/- 3.128 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 139 Average Difference: -0.053 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 128 Average Difference: 0.052 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 137 Average Difference: 0.075 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 133 Average Difference: -0.379 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 127 Average Difference: -0.215 +/- 0.698 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 431 (A): HA 4.315 4.315 4.343 -0.028 RESID 431 (A): C 177.643 177.643 177.079 0.564 RESID 431 (A): CA 52.380 52.380 51.918 0.462 RESID 431 (A): CB 19.190 19.190 18.954 0.236 RESID 432 (V): N 120.312 120.312 120.331 -0.019 RESID 432 (V): HA 4.019 4.019 3.384 0.635 RESID 432 (V): C 175.763 175.763 176.846 -1.083 RESID 432 (V): CA 62.234 62.234 63.757 -1.523 RESID 432 (V): CB 33.009 33.009 31.141 1.868 RESID 432 (V): H 8.178 8.178 8.198 -0.020 RESID 433 (Q): N 124.379 124.379 113.546 10.833 RESID 433 (Q): CB 29.519 29.519 27.138 2.381 RESID 433 (Q): H 8.502 8.502 8.631 -0.129 RESID 435 (S): HA 4.069 4.069 4.234 -0.165 RESID 435 (S): C 178.994 178.994 176.018 2.976 RESID 435 (S): CA 60.511 60.511 60.891 -0.380 RESID 435 (S): CB 62.860 62.860 62.227 0.633 RESID 436 (E): N 119.753 119.753 118.806 0.947 RESID 436 (E): HA 4.293 4.293 4.336 -0.043 RESID 436 (E): C 176.644 176.644 175.603 1.041 RESID 436 (E): CA 56.016 56.016 55.226 0.790 RESID 436 (E): CB 30.335 30.335 29.256 1.079 RESID 436 (E): H 7.805 7.805 8.268 -0.463 RESID 437 (L): N 120.618 120.618 121.151 -0.533 RESID 437 (L): HA 4.150 4.150 4.207 -0.057 RESID 437 (L): CA 55.497 55.497 55.685 -0.188 RESID 437 (L): CB 43.460 43.460 41.966 1.494 RESID 437 (L): H 7.352 7.352 7.303 0.049 RESID 440 (R): HA 3.240 3.240 3.965 -0.725 RESID 440 (R): C 175.895 175.895 177.897 -2.002 RESID 440 (R): CA 60.040 60.040 59.515 0.525 RESID 440 (R): CB 30.218 30.218 30.592 -0.374 RESID 441 (Q): N 117.761 117.761 116.982 0.779 RESID 441 (Q): HA 3.894 3.894 4.302 -0.408 RESID 441 (Q): C 177.959 177.959 178.171 -0.212 RESID 441 (Q): CA 58.904 58.904 58.903 0.001 RESID 441 (Q): CB 27.387 27.387 28.038 -0.651 RESID 441 (Q): H 8.075 8.075 8.792 -0.717 RESID 442 (A): N 120.325 120.325 123.563 -3.238 RESID 442 (A): HA 4.142 4.142 4.107 0.035 RESID 442 (A): C 181.535 181.535 179.835 1.700 RESID 442 (A): CA 54.843 54.843 55.155 -0.312 RESID 442 (A): CB 18.746 18.746 17.817 0.930 RESID 442 (A): H 7.859 7.859 7.469 0.390 RESID 443 (I): N 120.878 120.878 115.011 5.867 RESID 443 (I): HA 3.412 3.412 3.645 -0.233 RESID 443 (I): C 177.554 177.554 177.490 0.064 RESID 443 (I): CA 65.839 65.839 64.455 1.384 RESID 443 (I): CB 37.236 37.236 37.158 0.078 RESID 443 (I): H 7.668 7.668 7.362 0.306 RESID 444 (F): N 119.157 119.157 120.300 -1.143 RESID 444 (F): HA 4.364 4.364 4.181 0.183 RESID 444 (F): C 178.054 178.054 177.862 0.192 RESID 444 (F): CA 58.952 58.952 61.525 -2.573 RESID 444 (F): CB 37.948 37.948 38.857 -0.909 RESID 444 (F): H 8.128 8.128 7.330 0.798 RESID 445 (E): N 116.382 116.382 118.582 -2.200 RESID 445 (E): HA 3.985 3.985 4.099 -0.114 RESID 445 (E): C 179.563 179.563 179.652 -0.089 RESID 445 (E): CA 59.156 59.156 59.601 -0.445 RESID 445 (E): CB 29.177 29.177 29.092 0.085 RESID 445 (E): H 8.711 8.711 9.131 -0.420 RESID 446 (T): N 118.118 118.118 116.992 1.126 RESID 446 (T): HA 4.066 4.066 4.061 0.005 RESID 446 (T): C 175.861 175.861 176.416 -0.555 RESID 446 (T): CA 67.041 67.041 66.329 0.712 RESID 446 (T): CB 68.218 68.218 68.790 -0.571 RESID 446 (T): H 8.105 8.105 7.858 0.247 RESID 447 (L): N 121.874 121.874 121.789 0.085 RESID 447 (L): HA 3.852 3.852 3.854 -0.002 RESID 447 (L): C 179.512 179.512 178.652 0.860 RESID 447 (L): CA 58.956 58.956 58.150 0.806 RESID 447 (L): CB 42.493 42.493 41.278 1.215 RESID 447 (L): H 8.552 8.552 7.461 1.091 RESID 448 (V): N 108.313 108.313 118.001 -9.688 RESID 448 (V): HA 4.039 4.039 3.678 0.361 RESID 448 (V): C 177.323 177.323 176.934 0.389 RESID 448 (V): CA 64.562 64.562 65.926 -1.364 RESID 448 (V): CB 30.055 30.055 31.787 -1.732 RESID 448 (V): H 7.695 7.695 7.563 0.132 RESID 449 (A): N 124.683 124.683 122.069 2.614 RESID 449 (A): HA 4.246 4.246 4.000 0.246 RESID 449 (A): C 181.275 181.275 179.828 1.447 RESID 449 (A): CA 55.054 55.054 55.322 -0.268 RESID 449 (A): CB 18.528 18.528 18.081 0.448 RESID 449 (A): H 7.421 7.421 7.672 -0.251 RESID 450 (K): N 118.092 118.092 118.511 -0.419 RESID 450 (K): HA 4.170 4.170 4.222 -0.052 RESID 450 (K): C 180.083 180.083 179.478 0.605 RESID 450 (K): CA 58.219 58.219 58.974 -0.755 RESID 450 (K): CB 31.697 31.697 32.609 -0.912 RESID 450 (K): H 8.806 8.806 8.021 0.785 RESID 451 (G): N 108.217 108.217 108.412 -0.195 RESID 451 (G): C 173.724 173.724 175.997 -2.273 RESID 451 (G): CA 47.965 47.965 47.643 0.322 RESID 451 (G): H 8.816 8.816 8.695 0.121 RESID 452 (R): N 122.310 122.310 120.076 2.234 RESID 452 (R): HA 4.100 4.100 3.936 0.164 RESID 452 (R): C 178.908 178.908 177.732 1.176 RESID 452 (R): CA 60.504 60.504 59.259 1.245 RESID 452 (R): CB 30.208 30.208 29.696 0.512 RESID 452 (R): H 8.190 8.190 8.140 0.050 RESID 453 (E): N 119.749 119.749 119.104 0.645 RESID 453 (E): HA 4.076 4.076 4.169 -0.093 RESID 453 (E): C 178.638 178.638 178.731 -0.093 RESID 453 (E): CA 58.999 58.999 58.687 0.312 RESID 453 (E): CB 30.188 30.188 29.858 0.330 RESID 453 (E): H 7.872 7.872 7.452 0.420 RESID 454 (L): N 119.235 119.235 119.026 0.209 RESID 454 (L): HA 4.157 4.157 4.097 0.060 RESID 454 (L): C 178.446 178.446 178.728 -0.282 RESID 454 (L): CA 57.868 57.868 57.830 0.038 RESID 454 (L): CB 43.001 43.001 42.535 0.466 RESID 454 (L): H 8.275 8.275 8.371 -0.096 RESID 455 (L): N 112.983 112.983 115.697 -2.714 RESID 455 (L): HA 4.406 4.406 4.160 0.246 RESID 455 (L): C 177.047 177.047 176.884 0.163 RESID 455 (L): CA 54.730 54.730 55.701 -0.971 RESID 455 (L): CB 43.848 43.848 42.323 1.525 RESID 455 (L): H 7.393 7.393 8.450 -1.057 RESID 456 (A): N 124.090 124.090 116.862 7.228 RESID 456 (A): HA 4.239 4.239 4.068 0.171 RESID 456 (A): C 177.010 177.010 177.347 -0.337 RESID 456 (A): CA 52.955 52.955 52.627 0.328 RESID 456 (A): CB 16.479 16.479 16.453 0.026 RESID 456 (A): H 8.567 8.567 7.661 0.906 RESID 457 (C): N 111.388 111.388 116.253 -4.865 RESID 457 (C): HA 5.658 5.658 4.523 1.135 RESID 457 (C): C 173.094 173.094 174.963 -1.869 RESID 457 (C): CA 54.770 54.770 58.611 -3.841 RESID 457 (C): CB 29.803 29.803 29.426 0.377 RESID 457 (C): H 6.942 6.942 7.679 -0.737 RESID 458 (D): N 117.058 117.058 119.269 -2.211 RESID 458 (D): HA 4.808 4.808 4.799 0.009 RESID 458 (D): C 175.313 175.313 175.167 0.146 RESID 458 (D): CA 57.780 57.780 54.494 3.286 RESID 458 (D): CB 42.699 42.699 42.974 -0.275 RESID 458 (D): H 7.157 7.157 8.364 -1.207 RESID 459 (R): N 117.570 117.570 116.574 0.996 RESID 459 (R): HA 5.396 5.396 4.748 0.648 RESID 459 (R): C 174.465 174.465 174.258 0.207 RESID 459 (R): CA 55.628 55.628 55.457 0.171 RESID 459 (R): CB 35.127 35.127 34.648 0.479 RESID 459 (R): H 7.946 7.946 7.531 0.415 RESID 460 (V): N 126.878 126.878 120.268 6.610 RESID 460 (V): HA 5.410 5.410 4.642 0.768 RESID 460 (V): C 174.698 174.698 173.936 0.762 RESID 460 (V): CA 61.229 61.229 62.007 -0.778 RESID 460 (V): CB 35.335 35.335 36.365 -1.030 RESID 460 (V): H 9.200 9.200 9.071 0.129 RESID 461 (I): N 120.070 120.070 124.395 -4.325 RESID 461 (I): HA 5.198 5.198 4.740 0.458 RESID 461 (I): C 174.647 174.647 173.553 1.094 RESID 461 (I): CA 59.112 59.112 59.590 -0.478 RESID 461 (I): CB 42.959 42.959 42.408 0.551 RESID 461 (I): H 9.247 9.247 8.722 0.525 RESID 462 (V): N 118.676 118.676 127.301 -8.625 RESID 462 (V): HA 4.668 4.668 4.467 0.201 RESID 462 (V): C 173.970 173.970 174.394 -0.424 RESID 462 (V): CA 61.528 61.528 61.089 0.439 RESID 462 (V): CB 33.865 33.865 32.917 0.948 RESID 462 (V): H 7.400 7.400 8.988 -1.588 RESID 463 (Y): N 131.551 131.551 125.592 5.959 RESID 463 (Y): HA 4.937 4.937 5.478 -0.541 RESID 463 (Y): C 173.196 173.196 172.631 0.565 RESID 463 (Y): CA 55.589 55.589 55.697 -0.108 RESID 463 (Y): CB 41.849 41.849 42.372 -0.523 RESID 463 (Y): H 8.782 8.782 7.881 0.901 RESID 464 (A): N 127.436 127.436 123.196 4.240 RESID 464 (A): HA 4.418 4.418 4.280 0.138 RESID 464 (A): C 175.095 175.095 174.636 0.459 RESID 464 (A): CA 50.422 50.422 49.731 0.691 RESID 464 (A): CB 22.676 22.676 22.556 0.120 RESID 464 (A): H 8.295 8.295 7.961 0.334 RESID 465 (F): N 116.385 116.385 119.243 -2.858 RESID 465 (F): HA 4.434 4.434 4.767 -0.333 RESID 465 (F): C 176.189 176.189 175.919 0.270 RESID 465 (F): CA 56.771 56.771 58.512 -1.741 RESID 465 (F): CB 42.082 42.082 38.869 3.213 RESID 465 (F): H 7.426 7.426 8.786 -1.360 RESID 466 (D): N 121.980 121.980 124.622 -2.642 RESID 466 (D): HA 4.765 4.765 4.472 0.293 RESID 466 (D): C 178.212 178.212 176.991 1.221 RESID 466 (D): CA 52.007 52.007 53.366 -1.359 RESID 466 (D): CB 41.201 41.201 42.241 -1.040 RESID 466 (D): H 8.012 8.012 7.964 0.048 RESID 467 (D): N 116.915 116.915 118.768 -1.853 RESID 467 (D): HA 4.146 4.146 4.403 -0.257 RESID 467 (D): C 176.189 176.189 175.046 1.143 RESID 467 (D): CA 56.172 56.172 54.737 1.435 RESID 467 (D): CB 40.189 40.189 40.372 -0.183 RESID 467 (D): H 8.335 8.335 8.544 -0.209 RESID 468 (N): N 116.918 116.918 116.936 -0.018 RESID 468 (N): HA 4.689 4.689 4.405 0.284 RESID 468 (N): C 174.068 174.068 174.606 -0.538 RESID 468 (N): CA 52.711 52.711 51.903 0.808 RESID 468 (N): CB 39.418 39.418 38.138 1.280 RESID 468 (N): H 8.237 8.237 7.740 0.497 RESID 469 (Y): N 113.180 113.180 115.617 -2.437 RESID 469 (Y): HA 3.614 3.614 3.954 -0.340 RESID 469 (Y): C 173.766 173.766 174.369 -0.603 RESID 469 (Y): CA 60.636 60.636 58.726 1.910 RESID 469 (Y): CB 34.697 34.697 35.388 -0.691 RESID 469 (Y): H 7.975 7.975 7.273 0.702 RESID 470 (V): N 120.871 120.871 118.321 2.550 RESID 470 (V): HA 4.100 4.100 4.413 -0.313 RESID 470 (V): CA 63.555 63.555 60.012 3.543 RESID 470 (V): CB 31.054 31.054 34.069 -3.015 RESID 470 (V): H 8.354 8.354 7.603 0.751 RESID 474 (V): HA 4.288 4.288 3.721 0.567 RESID 474 (V): C 175.489 175.489 175.759 -0.270 RESID 474 (V): CA 61.669 61.669 63.337 -1.669 RESID 474 (V): CB 32.382 32.382 32.136 0.245 RESID 475 (A): N 118.920 118.920 117.792 1.128 RESID 475 (A): HA 4.552 4.552 4.720 -0.168 RESID 475 (A): C 174.363 174.363 174.518 -0.155 RESID 475 (A): CA 52.023 52.023 51.121 0.902 RESID 475 (A): CB 23.339 23.339 21.898 1.441 RESID 475 (A): H 7.321 7.321 7.261 0.060 RESID 476 (E): N 121.933 121.933 122.785 -0.852 RESID 476 (E): HA 5.128 5.128 4.801 0.327 RESID 476 (E): C 173.921 173.921 175.092 -1.171 RESID 476 (E): CA 55.372 55.372 54.962 0.410 RESID 476 (E): CB 35.144 35.144 33.506 1.638 RESID 476 (E): H 8.969 8.969 8.701 0.268 RESID 477 (S): N 121.397 121.397 121.907 -0.510 RESID 477 (S): HA 4.855 4.855 4.953 -0.098 RESID 477 (S): C 173.315 173.315 172.945 0.370 RESID 477 (S): CA 56.600 56.600 57.419 -0.820 RESID 477 (S): CB 64.022 64.022 65.045 -1.023 RESID 477 (S): H 9.069 9.069 9.257 -0.188 RESID 478 (V): N 128.194 128.194 121.473 6.721 RESID 478 (V): HA 5.287 5.287 4.515 0.772 RESID 478 (V): C 173.093 173.093 175.078 -1.985 RESID 478 (V): CA 58.849 58.849 59.934 -1.085 RESID 478 (V): CB 35.764 35.764 34.337 1.427 RESID 478 (V): H 9.081 9.081 8.357 0.724 RESID 479 (A): N 129.566 129.566 129.714 -0.148 RESID 479 (A): HA 4.358 4.358 4.377 -0.019 RESID 479 (A): C 176.760 176.760 177.292 -0.532 RESID 479 (A): CA 52.215 52.215 52.224 -0.009 RESID 479 (A): CB 20.082 20.082 19.708 0.374 RESID 479 (A): H 8.688 8.688 8.378 0.310 RESID 480 (E): N 120.391 120.391 119.298 1.093 RESID 480 (E): HA 4.011 4.011 4.089 -0.078 RESID 480 (E): C 177.201 177.201 177.382 -0.181 RESID 480 (E): CA 58.178 58.178 57.834 0.344 RESID 480 (E): CB 29.829 29.829 29.739 0.090 RESID 480 (E): H 8.531 8.531 8.502 0.029 RESID 481 (G): N 110.913 110.913 110.986 -0.073 RESID 481 (G): C 174.000 174.000 174.207 -0.207 RESID 481 (G): CA 44.644 44.644 44.319 0.325 RESID 481 (G): H 8.557 8.557 8.700 -0.143 RESID 482 (W): N 119.571 119.571 122.716 -3.145 RESID 482 (W): HA 5.200 5.200 5.003 0.197 RESID 482 (W): CA 53.641 53.641 54.374 -0.733 RESID 482 (W): CB 29.556 29.556 29.518 0.038 RESID 482 (W): H 7.066 7.066 7.173 -0.107 RESID 484 (Q): CB 28.700 28.700 29.085 -0.385 RESID 485 (A): HA 4.021 4.021 4.184 -0.163 RESID 485 (A): C 180.181 180.181 179.048 1.133 RESID 485 (A): CA 55.328 55.328 54.255 1.073 RESID 485 (A): CB 18.537 18.537 18.800 -0.263 RESID 486 (R): N 114.901 114.901 118.541 -3.640 RESID 486 (R): HA 4.104 4.104 4.034 0.070 RESID 486 (R): C 176.165 176.165 176.785 -0.620 RESID 486 (R): CA 58.068 58.068 58.839 -0.771 RESID 486 (R): CB 29.624 29.624 29.869 -0.245 RESID 486 (R): H 8.998 8.998 7.735 1.263 RESID 487 (D): N 117.227 117.227 116.660 0.567 RESID 487 (D): HA 4.724 4.724 4.584 0.140 RESID 487 (D): C 175.859 175.859 176.416 -0.557 RESID 487 (D): CA 54.873 54.873 55.661 -0.788 RESID 487 (D): CB 41.415 41.415 41.075 0.340 RESID 487 (D): H 7.424 7.424 7.868 -0.444 RESID 488 (Q): N 117.558 117.558 119.111 -1.553 RESID 488 (Q): HA 4.471 4.471 4.483 -0.012 RESID 488 (Q): C 175.010 175.010 174.957 0.053 RESID 488 (Q): CA 54.037 54.037 55.001 -0.964 RESID 488 (Q): CB 29.989 29.989 30.155 -0.166 RESID 488 (Q): H 7.548 7.548 8.161 -0.613 RESID 489 (V): N 122.991 122.991 124.911 -1.920 RESID 489 (V): HA 4.102 4.102 4.135 -0.033 RESID 489 (V): C 175.471 175.471 175.756 -0.285 RESID 489 (V): CA 62.947 62.947 61.348 1.599 RESID 489 (V): CB 31.473 31.473 32.611 -1.138 RESID 489 (V): H 8.426 8.426 8.511 -0.085 RESID 490 (I): N 128.401 128.401 129.198 -0.797 RESID 490 (I): HA 4.310 4.310 3.800 0.510 RESID 490 (I): H 8.474 8.474 8.468 0.006 RESID 491 (E): HA 4.361 4.361 4.208 0.153 RESID 491 (E): C 174.175 174.175 176.987 -2.812 RESID 491 (E): CA 54.874 54.874 57.179 -2.305 RESID 491 (E): CB 31.063 31.063 29.808 1.256 RESID 492 (D): N 117.270 117.270 121.680 -4.410 RESID 492 (D): HA 4.730 4.730 4.608 0.122 RESID 492 (D): CA 52.914 52.914 52.315 0.599 RESID 492 (D): CB 44.223 44.223 41.308 2.915 RESID 492 (D): H 6.870 6.870 7.798 -0.928 RESID 493 (P): C 178.700 178.700 177.323 1.377 RESID 493 (P): CA 63.429 63.429 63.641 -0.212 RESID 493 (P): CB 32.064 32.064 33.096 -1.032 RESID 494 (C): N 121.800 121.800 113.615 8.185 RESID 494 (C): H 8.010 8.010 8.083 -0.073 RESID 495 (F): CB 36.800 36.800 39.441 -2.641 RESID 500 (V): C 177.132 177.132 177.494 -0.362 RESID 501 (E): N 117.783 117.783 118.964 -1.181 RESID 501 (E): C 178.329 178.329 178.018 0.311 RESID 501 (E): H 8.169 8.169 7.506 0.663 RESID 502 (A): N 120.877 120.877 121.159 -0.282 RESID 502 (A): HA 3.976 3.976 3.669 0.307 RESID 502 (A): C 181.216 181.216 179.115 2.101 RESID 502 (A): CA 55.113 55.113 54.488 0.625 RESID 502 (A): CB 17.660 17.660 17.089 0.571 RESID 502 (A): H 7.982 7.982 7.510 0.472 RESID 503 (Y): N 116.217 116.217 116.241 -0.024 RESID 503 (Y): HA 4.440 4.440 4.241 0.199 RESID 503 (Y): C 178.488 178.488 178.629 -0.141 RESID 503 (Y): CA 62.517 62.517 59.485 3.032 RESID 503 (Y): CB 38.834 38.834 37.876 0.958 RESID 503 (Y): H 7.310 7.310 6.890 0.420 RESID 504 (R): N 122.384 122.384 120.585 1.799 RESID 504 (R): HA 3.748 3.748 3.886 -0.138 RESID 504 (R): C 177.207 177.207 177.427 -0.220 RESID 504 (R): CA 59.734 59.734 59.200 0.534 RESID 504 (R): CB 30.200 30.200 29.720 0.480 RESID 504 (R): H 8.424 8.424 7.768 0.656 RESID 505 (Q): N 112.682 112.682 115.489 -2.807 RESID 505 (Q): HA 4.220 4.220 4.203 0.017 RESID 505 (Q): C 176.342 176.342 176.402 -0.060 RESID 505 (Q): CA 55.587 55.587 56.332 -0.745 RESID 505 (Q): CB 28.591 28.591 29.319 -0.728 RESID 505 (Q): H 7.436 7.436 7.494 -0.058 RESID 506 (G): N 107.068 107.068 108.638 -1.570 RESID 506 (G): C 174.202 174.202 174.672 -0.470 RESID 506 (G): CA 45.499 45.499 45.651 -0.152 RESID 506 (G): H 7.910 7.910 8.241 -0.331 RESID 507 (R): N 123.044 123.044 119.738 3.306 RESID 507 (R): HA 3.857 3.857 4.128 -0.271 RESID 507 (R): C 172.375 172.375 175.007 -2.632 RESID 507 (R): CA 57.969 57.969 57.535 0.435 RESID 507 (R): CB 30.269 30.269 31.201 -0.932 RESID 507 (R): H 7.934 7.934 7.656 0.278 RESID 508 (I): N 120.600 120.600 118.079 2.521 RESID 508 (I): HA 4.819 4.819 4.354 0.465 RESID 508 (I): C 177.238 177.238 174.625 2.613 RESID 508 (I): CA 59.801 59.801 60.090 -0.289 RESID 508 (I): CB 41.877 41.877 40.472 1.405 RESID 508 (I): H 7.572 7.572 8.183 -0.611 RESID 509 (Q): N 127.676 127.676 125.683 1.993 RESID 509 (Q): HA 4.761 4.761 4.725 0.036 RESID 509 (Q): C 172.804 172.804 173.631 -0.827 RESID 509 (Q): CA 54.158 54.158 54.661 -0.503 RESID 509 (Q): CB 31.078 31.078 31.730 -0.652 RESID 509 (Q): H 8.894 8.894 8.382 0.512 RESID 510 (A): N 132.910 132.910 130.489 2.421 RESID 510 (A): HA 4.912 4.912 4.851 0.061 RESID 510 (A): C 175.581 175.581 176.676 -1.095 RESID 510 (A): CA 51.180 51.180 51.337 -0.158 RESID 510 (A): CB 19.939 19.939 20.678 -0.739 RESID 510 (A): H 9.110 9.110 8.755 0.355 RESID 511 (T): N 123.543 123.543 123.602 -0.059 RESID 511 (T): HA 4.636 4.636 4.855 -0.219 RESID 511 (T): C 174.690 174.690 175.323 -0.633 RESID 511 (T): CA 61.883 61.883 61.613 0.270 RESID 511 (T): CB 69.826 69.826 70.062 -0.236 RESID 511 (T): H 9.525 9.525 8.343 1.182 RESID 512 (T): N 129.502 129.502 115.890 13.612 RESID 512 (T): HA 4.524 4.524 3.975 0.549 RESID 512 (T): C 172.791 172.791 173.709 -0.918 RESID 512 (T): CA 63.974 63.974 64.294 -0.320 RESID 512 (T): CB 69.199 69.199 69.086 0.113 RESID 512 (T): H 9.024 9.024 8.871 0.153 RESID 513 (D): N 113.203 113.203 116.370 -3.167 RESID 513 (D): HA 4.891 4.891 4.776 0.115 RESID 513 (D): C 179.282 179.282 175.743 3.539 RESID 513 (D): CA 51.637 51.637 53.296 -1.659 RESID 513 (D): CB 42.591 42.591 42.218 0.373 RESID 513 (D): H 7.263 7.263 7.811 -0.548 RESID 514 (I): N 122.554 122.554 121.076 1.478 RESID 514 (I): HA 3.595 3.595 3.902 -0.307 RESID 514 (I): C 175.984 175.984 176.558 -0.574 RESID 514 (I): CA 64.552 64.552 62.747 1.805 RESID 514 (I): CB 37.796 37.796 37.609 0.187 RESID 514 (I): H 9.465 9.465 8.760 0.705 RESID 515 (F): N 117.573 117.573 117.585 -0.012 RESID 515 (F): HA 4.399 4.399 4.244 0.155 RESID 515 (F): C 176.347 176.347 176.242 0.105 RESID 515 (F): CA 59.346 59.346 59.938 -0.592 RESID 515 (F): CB 37.709 37.709 38.635 -0.926 RESID 515 (F): H 7.804 7.804 8.406 -0.602 RESID 516 (K): N 118.690 118.690 117.280 1.410 RESID 516 (K): HA 4.692 4.692 4.442 0.250 RESID 516 (K): C 175.821 175.821 175.626 0.195 RESID 516 (K): CA 54.851 54.851 55.422 -0.571 RESID 516 (K): CB 33.855 33.855 31.861 1.994 RESID 516 (K): H 7.559 7.559 7.648 -0.089 RESID 517 (A): N 121.471 121.471 121.372 0.099 RESID 517 (A): HA 4.530 4.530 4.514 0.016 RESID 517 (A): CA 52.124 52.124 51.538 0.586 RESID 517 (A): CB 20.974 20.974 20.789 0.185 RESID 517 (A): H 7.219 7.219 7.240 -0.021 RESID 518 (G): C 175.423 175.423 174.564 0.859 RESID 518 (G): CA 46.692 46.692 45.282 1.410 RESID 519 (L): N 119.857 119.857 117.878 1.979 RESID 519 (L): HA 4.348 4.348 4.101 0.247 RESID 519 (L): C 177.704 177.704 177.818 -0.114 RESID 519 (L): CA 54.535 54.535 55.289 -0.754 RESID 519 (L): CB 41.174 41.174 42.041 -0.867 RESID 519 (L): H 8.531 8.531 7.724 0.807 RESID 520 (T): N 113.386 113.386 107.442 5.944 RESID 520 (T): HA 4.260 4.260 3.938 0.322 RESID 520 (T): CA 61.653 61.653 63.081 -1.428 RESID 520 (T): CB 71.260 71.260 67.894 3.366 RESID 520 (T): H 9.352 9.352 8.312 1.040 RESID 522 (C): HA 4.385 4.385 4.483 -0.098 RESID 522 (C): C 175.903 175.903 174.377 1.526 RESID 522 (C): CA 58.664 58.664 58.057 0.607 RESID 522 (C): CB 31.785 31.785 26.276 5.509 RESID 523 (H): N 125.416 125.416 120.769 4.647 RESID 523 (H): HA 4.430 4.430 4.396 0.034 RESID 523 (H): C 178.292 178.292 176.242 2.050 RESID 523 (H): CA 55.874 55.874 56.371 -0.497 RESID 523 (H): CB 33.792 33.792 30.651 3.142 RESID 523 (H): H 7.210 7.210 7.805 -0.595 RESID 524 (L): N 120.382 120.382 120.498 -0.116 RESID 524 (L): HA 3.447 3.447 3.591 -0.144 RESID 524 (L): C 179.772 179.772 178.133 1.639 RESID 524 (L): CA 58.643 58.643 58.579 0.064 RESID 524 (L): CB 41.395 41.395 40.971 0.424 RESID 524 (L): H 8.407 8.407 8.576 -0.169 RESID 525 (N): N 115.617 115.617 117.451 -1.834 RESID 525 (N): HA 4.474 4.474 4.399 0.075 RESID 525 (N): C 176.493 176.493 176.648 -0.155 RESID 525 (N): CA 55.154 55.154 55.823 -0.669 RESID 525 (N): CB 38.056 38.056 38.063 -0.007 RESID 525 (N): H 8.540 8.540 8.265 0.275 RESID 526 (Q): N 116.828 116.828 115.487 1.341 RESID 526 (Q): HA 4.004 4.004 4.352 -0.348 RESID 526 (Q): C 175.549 175.549 177.202 -1.653 RESID 526 (Q): CA 57.483 57.483 56.832 0.651 RESID 526 (Q): CB 29.433 29.433 29.987 -0.554 RESID 526 (Q): H 7.492 7.492 7.829 -0.337 RESID 527 (L): N 115.200 115.200 119.808 -4.608 RESID 527 (L): HA 4.064 4.064 4.429 -0.365 RESID 527 (L): C 178.808 178.808 177.518 1.290 RESID 527 (L): CA 55.460 55.460 56.563 -1.103 RESID 527 (L): CB 43.643 43.643 42.737 0.906 RESID 527 (L): H 6.803 6.803 8.251 -1.448 RESID 528 (R): N 121.174 121.174 120.587 0.587 RESID 528 (R): HA 4.230 4.230 4.406 -0.176 RESID 528 (R): CA 61.240 61.240 60.015 1.225 RESID 528 (R): CB 28.670 28.670 27.839 0.831 RESID 528 (R): H 8.763 8.763 8.591 0.172 RESID 529 (P): HA 4.397 4.397 4.255 0.142 RESID 529 (P): C 176.672 176.672 177.277 -0.605 RESID 529 (P): CA 65.693 65.693 65.532 0.161 RESID 529 (P): CB 30.983 30.983 31.070 -0.087 RESID 530 (L): N 112.952 112.952 113.774 -0.822 RESID 530 (L): HA 4.198 4.198 4.199 -0.001 RESID 530 (L): C 176.746 176.746 176.643 0.103 RESID 530 (L): CA 53.564 53.564 54.949 -1.385 RESID 530 (L): CB 42.143 42.143 41.594 0.549 RESID 530 (L): H 6.762 6.762 7.861 -1.099 RESID 531 (K): N 114.491 114.491 113.446 1.045 RESID 531 (K): HA 3.921 3.921 3.987 -0.066 RESID 531 (K): C 173.427 173.427 175.699 -2.272 RESID 531 (K): CA 56.732 56.732 56.806 -0.075 RESID 531 (K): CB 28.329 28.329 29.711 -1.382 RESID 531 (K): H 8.319 8.319 7.812 0.507 RESID 532 (V): N 114.641 114.641 113.863 0.778 RESID 532 (V): HA 2.631 2.631 3.925 -1.294 RESID 532 (V): C 174.660 174.660 175.321 -0.661 RESID 532 (V): CA 65.644 65.644 63.034 2.610 RESID 532 (V): CB 32.120 32.120 30.778 1.342 RESID 532 (V): H 6.295 6.295 7.225 -0.930 RESID 533 (R): N 120.970 120.970 125.353 -4.383 RESID 533 (R): HA 4.473 4.473 4.370 0.103 RESID 533 (R): C 173.734 173.734 175.592 -1.858 RESID 533 (R): CA 55.062 55.062 56.864 -1.802 RESID 533 (R): CB 30.163 30.163 31.072 -0.909 RESID 533 (R): H 8.446 8.446 8.163 0.283 RESID 534 (A): N 123.443 123.443 119.152 4.291 RESID 534 (A): HA 4.842 4.842 4.778 0.064 RESID 534 (A): C 176.821 176.821 175.302 1.519 RESID 534 (A): CA 51.093 51.093 50.635 0.458 RESID 534 (A): CB 24.474 24.474 22.250 2.224 RESID 534 (A): H 8.477 8.477 7.460 1.017 RESID 535 (N): N 121.981 121.981 121.299 0.682 RESID 535 (N): HA 5.709 5.709 5.144 0.565 RESID 535 (N): C 171.453 171.453 172.983 -1.530 RESID 535 (N): CA 52.188 52.188 52.872 -0.684 RESID 535 (N): CB 44.081 44.081 42.552 1.529 RESID 535 (N): H 8.910 8.910 8.642 0.268 RESID 536 (L): N 132.341 132.341 127.410 4.931 RESID 536 (L): HA 5.104 5.104 4.372 0.732 RESID 536 (L): C 173.245 173.245 173.978 -0.733 RESID 536 (L): CA 53.812 53.812 53.441 0.371 RESID 536 (L): CB 41.977 41.977 44.509 -2.532 RESID 536 (L): H 9.242 9.242 7.609 1.633 RESID 537 (V): N 126.829 126.829 125.742 1.087 RESID 537 (V): HA 4.580 4.580 4.818 -0.238 RESID 537 (V): C 174.764 174.764 174.522 0.242 RESID 537 (V): CA 61.450 61.450 60.167 1.282 RESID 537 (V): CB 35.260 35.260 36.053 -0.793 RESID 537 (V): H 9.258 9.258 8.489 0.769 RESID 538 (V): N 120.280 120.280 118.631 1.649 RESID 538 (V): HA 5.240 5.240 4.728 0.512 RESID 538 (V): CA 56.785 56.785 59.184 -2.400 RESID 538 (V): CB 33.470 33.470 34.015 -0.545 RESID 538 (V): H 8.809 8.809 8.045 0.764 RESID 539 (P): HA 4.756 4.756 4.506 0.250 RESID 539 (P): C 175.826 175.826 176.514 -0.688 RESID 539 (P): CA 62.754 62.754 62.500 0.254 RESID 539 (P): CB 34.400 34.400 32.640 1.760 RESID 540 (M): N 118.724 118.724 121.780 -3.056 RESID 540 (M): HA 4.397 4.397 4.919 -0.522 RESID 540 (M): C 173.839 173.839 174.811 -0.972 RESID 540 (M): CA 55.758 55.758 54.173 1.585 RESID 540 (M): CB 34.217 34.217 33.003 1.214 RESID 540 (M): H 8.360 8.360 8.017 0.343 RESID 541 (V): N 125.320 125.320 120.326 4.994 RESID 541 (V): HA 5.100 5.100 4.819 0.281 RESID 541 (V): C 174.569 174.569 174.788 -0.219 RESID 541 (V): CA 60.526 60.526 61.371 -0.845 RESID 541 (V): CB 34.461 34.461 33.265 1.196 RESID 541 (V): H 8.383 8.383 8.338 0.045 RESID 542 (I): N 125.677 125.677 124.193 1.484 RESID 542 (I): HA 4.256 4.256 4.341 -0.085 RESID 542 (I): C 175.815 175.815 175.245 0.570 RESID 542 (I): CA 60.441 60.441 59.121 1.320 RESID 542 (I): CB 41.219 41.219 39.752 1.467 RESID 542 (I): H 8.470 8.470 9.124 -0.654 RESID 543 (D): N 130.204 130.204 127.890 2.314 RESID 543 (D): HA 4.150 4.150 4.326 -0.176 RESID 543 (D): CA 56.014 56.014 55.488 0.526 RESID 543 (D): CB 39.515 39.515 39.641 -0.126 RESID 543 (D): H 9.650 9.650 8.803 0.847 RESID 544 (D): HA 4.180 4.180 4.235 -0.055 RESID 544 (D): C 174.473 174.473 175.487 -1.014 RESID 544 (D): CA 55.500 55.500 55.452 0.048 RESID 544 (D): CB 40.941 40.941 40.601 0.340 RESID 545 (Q): N 117.251 117.251 117.046 0.205 RESID 545 (Q): CA 53.533 53.533 54.531 -0.998 RESID 545 (Q): H 7.868 7.868 7.798 0.070 RESID 546 (L): C 174.500 174.500 175.989 -1.489 RESID 547 (F): N 130.200 130.200 126.792 3.408 RESID 547 (F): HA 4.650 4.650 4.635 0.015 RESID 547 (F): C 176.033 176.033 175.315 0.718 RESID 547 (F): CA 59.700 59.700 59.056 0.644 RESID 547 (F): CB 40.800 40.800 41.554 -0.754 RESID 547 (F): H 9.120 9.120 8.221 0.899 RESID 548 (G): N 102.705 102.705 103.840 -1.135 RESID 548 (G): C 169.494 169.494 171.565 -2.071 RESID 548 (G): CA 46.008 46.008 45.025 0.983 RESID 548 (G): H 7.939 7.939 7.518 0.421 RESID 549 (L): N 118.437 118.437 118.937 -0.500 RESID 549 (L): HA 4.870 4.870 4.579 0.291 RESID 549 (L): C 173.746 173.746 175.056 -1.310 RESID 549 (L): CA 53.108 53.108 54.844 -1.736 RESID 549 (L): CB 44.752 44.752 46.048 -1.296 RESID 549 (L): H 9.279 9.279 7.761 1.518 RESID 550 (L): N 127.359 127.359 124.423 2.936 RESID 550 (L): HA 4.881 4.881 4.535 0.346 RESID 550 (L): C 174.669 174.669 175.831 -1.162 RESID 550 (L): CA 54.216 54.216 54.726 -0.510 RESID 550 (L): CB 42.954 42.954 42.130 0.824 RESID 550 (L): H 9.068 9.068 7.981 1.087 RESID 551 (I): N 126.177 126.177 123.606 2.571 RESID 551 (I): HA 5.234 5.234 5.118 0.116 RESID 551 (I): C 173.709 173.709 174.586 -0.877 RESID 551 (I): CA 59.720 59.720 57.938 1.782 RESID 551 (I): CB 42.210 42.210 39.668 2.542 RESID 551 (I): H 8.584 8.584 8.018 0.566 RESID 552 (A): N 129.345 129.345 128.685 0.660 RESID 552 (A): HA 5.194 5.194 4.648 0.546 RESID 552 (A): C 175.549 175.549 175.441 0.108 RESID 552 (A): CA 49.380 49.380 50.380 -1.000 RESID 552 (A): CB 23.712 23.712 21.034 2.678 RESID 552 (A): H 9.709 9.709 8.028 1.681 RESID 553 (H): N 115.303 115.303 122.531 -7.228 RESID 553 (H): HA 6.162 6.162 5.213 0.949 RESID 553 (H): C 177.121 177.121 174.597 2.524 RESID 553 (H): CA 51.965 51.965 54.620 -2.655 RESID 553 (H): CB 36.593 36.593 31.924 4.670 RESID 553 (H): H 9.151 9.151 8.198 0.953 RESID 554 (Q): N 124.107 124.107 124.407 -0.300 RESID 554 (Q): HA 4.540 4.540 4.375 0.165 RESID 554 (Q): C 174.320 174.320 175.247 -0.927 RESID 554 (Q): CA 55.976 55.976 54.881 1.095 RESID 554 (Q): CB 30.828 30.828 29.356 1.472 RESID 554 (Q): H 8.647 8.647 8.956 -0.309 RESID 555 (A): N 136.582 136.582 131.041 5.541 RESID 555 (A): HA 4.617 4.617 4.521 0.096 RESID 555 (A): C 177.422 177.422 177.180 0.242 RESID 555 (A): CA 52.406 52.406 52.640 -0.234 RESID 555 (A): CB 19.553 19.553 18.046 1.507 RESID 555 (A): H 11.550 11.550 8.584 2.966 RESID 556 (S): N 111.945 111.945 112.737 -0.792 RESID 556 (S): HA 4.044 4.044 4.443 -0.399 RESID 556 (S): C 174.912 174.912 173.657 1.255 RESID 556 (S): CA 61.145 61.145 59.567 1.578 RESID 556 (S): CB 62.905 62.905 64.431 -1.526 RESID 556 (S): H 8.083 8.083 7.950 0.133 RESID 557 (E): N 117.238 117.238 117.779 -0.541 RESID 557 (E): CA 53.900 53.900 54.597 -0.697 RESID 557 (E): CB 30.171 30.171 29.569 0.602 RESID 557 (E): H 7.318 7.318 7.580 -0.262 RESID 558 (P): HA 4.194 4.194 4.435 -0.241 RESID 558 (P): C 174.855 174.855 175.799 -0.944 RESID 558 (P): CA 62.915 62.915 63.012 -0.097 RESID 558 (P): CB 32.862 32.862 32.242 0.619 RESID 559 (R): N 121.957 121.957 122.345 -0.388 RESID 559 (R): HA 3.945 3.945 4.353 -0.408 RESID 559 (R): C 171.134 171.134 174.665 -3.531 RESID 559 (R): CA 55.538 55.538 54.089 1.449 RESID 559 (R): CB 33.169 33.169 31.504 1.665 RESID 559 (R): H 7.836 7.836 7.986 -0.150 RESID 560 (Q): N 126.067 126.067 122.953 3.114 RESID 560 (Q): HA 4.372 4.372 3.646 0.726 RESID 560 (Q): C 175.848 175.848 175.075 0.773 RESID 560 (Q): CA 53.622 53.622 54.590 -0.968 RESID 560 (Q): CB 27.811 27.811 28.587 -0.776 RESID 560 (Q): H 8.332 8.332 8.245 0.087 RESID 561 (W): N 133.373 133.373 126.653 6.720 RESID 561 (W): HA 4.522 4.522 4.482 0.040 RESID 561 (W): C 176.141 176.141 176.447 -0.306 RESID 561 (W): CA 56.337 56.337 56.846 -0.509 RESID 561 (W): CB 28.840 28.840 29.570 -0.730 RESID 561 (W): H 7.982 7.982 7.281 0.701 RESID 562 (Q): N 124.678 124.678 121.480 3.198 RESID 562 (Q): HA 4.454 4.454 4.525 -0.071 RESID 562 (Q): C 177.088 177.088 177.013 0.075 RESID 562 (Q): CA 54.676 54.676 54.599 0.077 RESID 562 (Q): CB 30.526 30.526 30.700 -0.174 RESID 562 (Q): H 9.763 9.763 8.493 1.270 RESID 563 (E): N 124.545 124.545 126.828 -2.283 RESID 563 (E): HA 3.907 3.907 4.012 -0.105 RESID 563 (E): C 178.742 178.742 177.770 0.972 RESID 563 (E): CA 61.275 61.275 60.620 0.655 RESID 563 (E): CB 29.149 29.149 29.617 -0.468 RESID 563 (E): H 9.210 9.210 9.084 0.126 RESID 564 (I): N 115.275 115.275 118.306 -3.031 RESID 564 (I): HA 4.208 4.208 3.995 0.213 RESID 564 (I): C 177.462 177.462 178.178 -0.716 RESID 564 (I): CA 63.380 63.380 63.443 -0.063 RESID 564 (I): CB 37.828 37.828 36.532 1.296 RESID 564 (I): H 8.496 8.496 8.183 0.313 RESID 565 (E): N 121.174 121.174 120.670 0.504 RESID 565 (E): HA 4.009 4.009 4.100 -0.091 RESID 565 (E): C 178.217 178.217 179.531 -1.314 RESID 565 (E): CA 58.713 58.713 59.865 -1.152 RESID 565 (E): CB 29.685 29.685 29.523 0.162 RESID 565 (E): H 6.668 6.668 8.350 -1.682 RESID 566 (I): N 119.747 119.747 120.899 -1.152 RESID 566 (I): HA 3.387 3.387 3.727 -0.340 RESID 566 (I): C 178.911 178.911 177.915 0.996 RESID 566 (I): CA 66.484 66.484 65.756 0.728 RESID 566 (I): CB 38.410 38.410 37.888 0.522 RESID 566 (I): H 8.165 8.165 8.809 -0.644 RESID 567 (D): N 120.827 120.827 120.378 0.449 RESID 567 (D): HA 4.373 4.373 4.376 -0.003 RESID 567 (D): C 179.462 179.462 179.218 0.244 RESID 567 (D): CA 57.949 57.949 57.700 0.249 RESID 567 (D): CB 40.516 40.516 40.104 0.412 RESID 567 (D): H 8.574 8.574 7.911 0.663 RESID 568 (Q): N 118.625 118.625 119.467 -0.842 RESID 568 (Q): HA 4.140 4.140 4.264 -0.124 RESID 568 (Q): C 179.204 179.204 178.607 0.597 RESID 568 (Q): CA 59.294 59.294 58.422 0.872 RESID 568 (Q): CB 29.558 29.558 29.017 0.541 RESID 568 (Q): H 8.321 8.321 8.115 0.206 RESID 569 (F): N 124.764 124.764 120.891 3.873 RESID 569 (F): HA 4.310 4.310 4.198 0.112 RESID 569 (F): C 177.387 177.387 177.478 -0.091 RESID 569 (F): CA 61.106 61.106 60.551 0.555 RESID 569 (F): CB 40.452 40.452 39.109 1.343 RESID 569 (F): H 8.999 8.999 8.306 0.693 RESID 570 (S): N 113.882 113.882 114.666 -0.784 RESID 570 (S): HA 4.145 4.145 3.926 0.219 RESID 570 (S): C 177.181 177.181 176.649 0.532 RESID 570 (S): CA 61.933 61.933 61.802 0.131 RESID 570 (S): CB 63.049 63.049 62.817 0.232 RESID 570 (S): H 8.979 8.979 8.550 0.429 RESID 571 (E): N 123.710 123.710 122.564 1.146 RESID 571 (E): HA 4.146 4.146 3.958 0.188 RESID 571 (E): C 179.006 179.006 179.043 -0.037 RESID 571 (E): CA 59.437 59.437 59.230 0.207 RESID 571 (E): CB 29.269 29.269 29.558 -0.289 RESID 571 (E): H 8.282 8.282 7.867 0.415 RESID 572 (L): N 123.115 123.115 120.504 2.611 RESID 572 (L): HA 4.030 4.030 3.952 0.078 RESID 572 (L): C 178.204 178.204 178.205 -0.001 RESID 572 (L): CA 58.186 58.186 58.089 0.097 RESID 572 (L): CB 41.303 41.303 41.623 -0.320 RESID 572 (L): H 7.722 7.722 7.487 0.235 RESID 573 (A): N 120.384 120.384 120.156 0.228 RESID 573 (A): HA 3.703 3.703 3.870 -0.167 RESID 573 (A): C 180.276 180.276 179.659 0.617 RESID 573 (A): CA 55.577 55.577 54.841 0.736 RESID 573 (A): CB 19.090 19.090 18.251 0.839 RESID 573 (A): H 7.701 7.701 7.338 0.363 RESID 574 (S): N 116.150 116.150 113.216 2.934 RESID 574 (S): HA 4.373 4.373 4.086 0.287 RESID 574 (S): C 177.259 177.259 176.482 0.777 RESID 574 (S): CA 61.851 61.851 61.459 0.392 RESID 574 (S): CB 62.460 62.460 61.966 0.494 RESID 574 (S): H 8.679 8.679 8.364 0.315 RESID 575 (T): N 120.316 120.316 119.179 1.137 RESID 575 (T): HA 3.985 3.985 3.893 0.092 RESID 575 (T): C 177.023 177.023 176.614 0.409 RESID 575 (T): CA 66.859 66.859 67.014 -0.155 RESID 575 (T): CB 68.370 68.370 68.285 0.085 RESID 575 (T): H 8.685 8.685 8.119 0.566 RESID 576 (G): N 107.996 107.996 108.369 -0.373 RESID 576 (G): C 174.096 174.096 175.404 -1.308 RESID 576 (G): CA 47.730 47.730 46.817 0.913 RESID 576 (G): H 8.565 8.565 7.602 0.963 RESID 577 (S): N 118.026 118.026 117.594 0.432 RESID 577 (S): HA 3.840 3.840 3.831 0.009 RESID 577 (S): CA 63.146 63.146 61.179 1.967 RESID 577 (S): H 8.425 8.425 7.402 1.023 RESID 578 (L): HA 3.700 3.700 3.988 -0.288 RESID 578 (L): C 179.316 179.316 179.250 0.066 RESID 578 (L): CA 57.995 57.995 57.817 0.178 RESID 578 (L): CB 41.739 41.739 41.663 0.076 RESID 579 (V): N 122.330 122.330 118.283 4.047 RESID 579 (V): CB 31.123 31.123 31.655 -0.533 RESID 579 (V): H 8.773 8.773 7.135 1.638 RESID 584 (H): HA 4.332 4.332 4.292 0.040 RESID 584 (H): C 177.320 177.320 177.369 -0.049 RESID 584 (H): CA 59.034 59.034 60.176 -1.142 RESID 584 (H): CB 29.981 29.981 29.816 0.165 RESID 585 (F): N 118.557 118.557 117.549 1.008 RESID 585 (F): HA 4.316 4.316 4.222 0.094 RESID 585 (F): C 178.195 178.195 177.440 0.755 RESID 585 (F): CA 60.326 60.326 61.596 -1.270 RESID 585 (F): CB 38.773 38.773 38.904 -0.131 RESID 585 (F): H 8.065 8.065 7.934 0.131 RESID 586 (L): N 121.964 121.964 122.783 -0.819 RESID 586 (L): HA 4.060 4.060 4.016 0.044 RESID 586 (L): C 178.863 178.863 178.726 0.137 RESID 586 (L): CA 57.423 57.423 58.221 -0.798 RESID 586 (L): CB 42.042 42.042 41.674 0.368 RESID 586 (L): H 8.153 8.153 8.771 -0.618 RESID 587 (E): N 119.163 119.163 117.007 2.156 RESID 587 (E): HA 4.016 4.016 3.843 0.173 RESID 587 (E): C 178.330 178.330 179.013 -0.683 RESID 587 (E): CA 58.475 58.475 59.352 -0.877 RESID 587 (E): CB 29.825 29.825 29.216 0.609 RESID 587 (E): H 8.234 8.234 8.608 -0.374 RESID 588 (Q): N 118.390 118.390 118.754 -0.364 RESID 588 (Q): HA 4.136 4.136 4.021 0.115 RESID 588 (Q): C 177.452 177.452 178.953 -1.501 RESID 588 (Q): CA 57.188 57.188 58.431 -1.243 RESID 588 (Q): CB 28.932 28.932 28.386 0.546 RESID 588 (Q): H 8.003 8.003 7.436 0.567 RESID 589 (T): N 115.070 115.070 113.119 1.951 RESID 589 (T): HA 4.136 4.136 4.062 0.074 RESID 589 (T): C 175.620 175.620 176.836 -1.216 RESID 589 (T): CA 63.840 63.840 65.438 -1.598 RESID 589 (T): CB 69.380 69.380 68.675 0.705 RESID 589 (T): H 7.957 7.957 8.368 -0.411 RESID 590 (I): N 122.655 122.655 121.898 0.757 RESID 590 (I): HA 3.926 3.926 3.848 0.078 RESID 590 (I): C 176.914 176.914 177.831 -0.917 RESID 590 (I): CA 62.663 62.663 64.074 -1.411 RESID 590 (I): CB 38.222 38.222 37.778 0.444 RESID 590 (I): H 7.985 7.985 7.826 0.159 RESID 591 (A): N 125.105 125.105 123.062 2.043 RESID 591 (A): HA 4.181 4.181 4.163 0.018 RESID 591 (A): C 178.466 178.466 178.574 -0.108 RESID 591 (A): CA 53.502 53.502 54.897 -1.395 RESID 591 (A): CB 18.788 18.788 18.249 0.539 RESID 591 (A): H 8.086 8.086 7.765 0.321 RESID 592 (S): N 113.591 113.591 112.864 0.727 RESID 592 (S): HA 4.298 4.298 4.469 -0.171 RESID 592 (S): C 174.886 174.886 173.847 1.039 RESID 592 (S): CA 58.939 58.939 59.371 -0.432 RESID 592 (S): CB 63.738 63.738 63.515 0.223 RESID 592 (S): H 7.957 7.957 7.994 -0.037 N HA C CA CB H RESID 432 (V): -0.019 0.635 -1.083 -1.523 1.868 -0.020 RESID 433 (Q): 10.833 ----- ----- ----- 2.381 -0.129 RESID 435 (S): ----- -0.165 2.976 -0.380 0.633 ----- RESID 436 (E): 0.947 -0.043 1.041 0.790 1.079 -0.463 RESID 437 (L): -0.533 -0.057 ----- -0.188 1.494 0.049 RESID 440 (R): ----- -0.725 -2.002 0.525 -0.374 ----- RESID 441 (Q): 0.779 -0.408 -0.212 0.001 -0.651 -0.717 RESID 442 (A): -3.238 0.035 1.700 -0.312 0.930 0.390 RESID 443 (I): 5.867 -0.233 0.064 1.384 0.078 0.306 RESID 444 (F): -1.143 0.183 0.192 -2.573 -0.909 0.798 RESID 445 (E): -2.200 -0.114 -0.089 -0.445 0.085 -0.420 RESID 446 (T): 1.126 0.005 -0.555 0.712 -0.571 0.247 RESID 447 (L): 0.085 -0.002 0.860 0.806 1.215 1.091 RESID 448 (V): -9.688 0.361 0.389 -1.364 -1.732 0.132 RESID 449 (A): 2.614 0.246 1.447 -0.268 0.448 -0.251 RESID 450 (K): -0.419 -0.052 0.605 -0.755 -0.912 0.785 RESID 451 (G): -0.195 ----- -2.273 0.322 ----- 0.121 RESID 452 (R): 2.234 0.164 1.176 1.245 0.512 0.050 RESID 453 (E): 0.645 -0.093 -0.093 0.312 0.330 0.420 RESID 454 (L): 0.209 0.060 -0.282 0.038 0.466 -0.096 RESID 455 (L): -2.714 0.246 0.163 -0.971 1.525 -1.057 RESID 456 (A): 7.228 0.171 -0.337 0.328 0.026 0.906 RESID 457 (C): -4.865 1.135 -1.869 -3.841 0.377 -0.737 RESID 458 (D): -2.211 0.009 0.146 3.286 -0.275 -1.207 RESID 459 (R): 0.996 0.648 0.207 0.171 0.479 0.415 RESID 460 (V): 6.610 0.768 0.762 -0.778 -1.030 0.129 RESID 461 (I): -4.325 0.458 1.094 -0.478 0.551 0.525 RESID 462 (V): -8.625 0.201 -0.424 0.439 0.948 -1.588 RESID 463 (Y): 5.959 -0.541 0.565 -0.108 -0.523 0.901 RESID 464 (A): 4.240 0.138 0.459 0.691 0.120 0.334 RESID 465 (F): -2.858 -0.333 0.270 -1.741 3.213 -1.360 RESID 466 (D): -2.642 0.293 1.221 -1.359 -1.040 0.048 RESID 467 (D): -1.853 -0.257 1.143 1.435 -0.183 -0.209 RESID 468 (N): -0.018 0.284 -0.538 0.808 1.280 0.497 RESID 469 (Y): -2.437 -0.340 -0.603 1.910 -0.691 0.702 RESID 470 (V): 2.550 -0.313 ----- 3.543 -3.015 0.751 RESID 474 (V): ----- 0.567 -0.270 -1.669 0.245 ----- RESID 475 (A): 1.128 -0.168 -0.155 0.902 1.441 0.060 RESID 476 (E): -0.852 0.327 -1.171 0.410 1.638 0.268 RESID 477 (S): -0.510 -0.098 0.370 -0.820 -1.023 -0.188 RESID 478 (V): 6.721 0.772 -1.985 -1.085 1.427 0.724 RESID 479 (A): -0.148 -0.019 -0.532 -0.009 0.374 0.310 RESID 480 (E): 1.093 -0.078 -0.181 0.344 0.090 0.029 RESID 481 (G): -0.073 ----- -0.207 0.325 ----- -0.143 RESID 482 (W): -3.145 0.197 ----- -0.733 0.038 -0.107 RESID 484 (Q): ----- ----- ----- ----- -0.385 ----- RESID 485 (A): ----- -0.163 1.133 1.073 -0.263 ----- RESID 486 (R): -3.640 0.070 -0.620 -0.771 -0.245 1.263 RESID 487 (D): 0.567 0.140 -0.557 -0.788 0.340 -0.444 RESID 488 (Q): -1.553 -0.012 0.053 -0.964 -0.166 -0.613 RESID 489 (V): -1.920 -0.033 -0.285 1.599 -1.138 -0.085 RESID 490 (I): -0.797 0.510 ----- ----- ----- 0.006 RESID 491 (E): ----- 0.153 -2.812 -2.305 1.256 ----- RESID 492 (D): -4.410 0.122 ----- 0.599 2.915 -0.928 RESID 493 (P): ----- ----- 1.377 -0.212 -1.032 ----- RESID 494 (C): 8.185 ----- ----- ----- ----- -0.073 RESID 495 (F): ----- ----- ----- ----- -2.641 ----- RESID 500 (V): ----- ----- -0.362 ----- ----- ----- RESID 501 (E): -1.181 ----- 0.311 ----- ----- 0.663 RESID 502 (A): -0.282 0.307 2.101 0.625 0.571 0.472 RESID 503 (Y): -0.024 0.199 -0.141 3.032 0.958 0.420 RESID 504 (R): 1.799 -0.138 -0.220 0.534 0.480 0.656 RESID 505 (Q): -2.807 0.017 -0.060 -0.745 -0.728 -0.058 RESID 506 (G): -1.570 ----- -0.470 -0.152 ----- -0.331 RESID 507 (R): 3.306 -0.271 -2.632 0.435 -0.932 0.278 RESID 508 (I): 2.521 0.465 2.613 -0.289 1.405 -0.611 RESID 509 (Q): 1.993 0.036 -0.827 -0.503 -0.652 0.512 RESID 510 (A): 2.421 0.061 -1.095 -0.158 -0.739 0.355 RESID 511 (T): -0.059 -0.219 -0.633 0.270 -0.236 1.182 RESID 512 (T): 13.612 0.549 -0.918 -0.320 0.113 0.153 RESID 513 (D): -3.167 0.115 3.539 -1.659 0.373 -0.548 RESID 514 (I): 1.478 -0.307 -0.574 1.805 0.187 0.705 RESID 515 (F): -0.012 0.155 0.105 -0.592 -0.926 -0.602 RESID 516 (K): 1.410 0.250 0.195 -0.571 1.994 -0.089 RESID 517 (A): 0.099 0.016 ----- 0.586 0.185 -0.021 RESID 518 (G): ----- ----- 0.859 1.410 ----- ----- RESID 519 (L): 1.979 0.247 -0.114 -0.754 -0.867 0.807 RESID 520 (T): 5.944 0.322 ----- -1.428 3.366 1.040 RESID 522 (C): ----- -0.098 1.526 0.607 5.509 ----- RESID 523 (H): 4.647 0.034 2.050 -0.497 3.142 -0.595 RESID 524 (L): -0.116 -0.144 1.639 0.064 0.424 -0.169 RESID 525 (N): -1.834 0.075 -0.155 -0.669 -0.007 0.275 RESID 526 (Q): 1.341 -0.348 -1.653 0.651 -0.554 -0.337 RESID 527 (L): -4.608 -0.365 1.290 -1.103 0.906 -1.448 RESID 528 (R): 0.587 -0.176 ----- 1.225 0.831 0.172 RESID 529 (P): ----- 0.142 -0.605 0.161 -0.087 ----- RESID 530 (L): -0.822 -0.001 0.103 -1.385 0.549 -1.099 RESID 531 (K): 1.045 -0.066 -2.272 -0.075 -1.382 0.507 RESID 532 (V): 0.778 -1.294 -0.661 2.610 1.342 -0.930 RESID 533 (R): -4.383 0.103 -1.858 -1.802 -0.909 0.283 RESID 534 (A): 4.291 0.064 1.519 0.458 2.224 1.017 RESID 535 (N): 0.682 0.565 -1.530 -0.684 1.529 0.268 RESID 536 (L): 4.931 0.732 -0.733 0.371 -2.532 1.633 RESID 537 (V): 1.087 -0.238 0.242 1.282 -0.793 0.769 RESID 538 (V): 1.649 0.512 ----- -2.400 -0.545 0.764 RESID 539 (P): ----- 0.250 -0.688 0.254 1.760 ----- RESID 540 (M): -3.056 -0.522 -0.972 1.585 1.214 0.343 RESID 541 (V): 4.994 0.281 -0.219 -0.845 1.196 0.045 RESID 542 (I): 1.484 -0.085 0.570 1.320 1.467 -0.654 RESID 543 (D): 2.314 -0.176 ----- 0.526 -0.126 0.847 RESID 544 (D): ----- -0.055 -1.014 0.048 0.340 ----- RESID 545 (Q): 0.205 ----- ----- -0.998 ----- 0.070 RESID 546 (L): ----- ----- -1.489 ----- ----- ----- RESID 547 (F): 3.408 0.015 0.718 0.644 -0.754 0.899 RESID 548 (G): -1.135 ----- -2.071 0.983 ----- 0.421 RESID 549 (L): -0.500 0.291 -1.310 -1.736 -1.296 1.518 RESID 550 (L): 2.936 0.346 -1.162 -0.510 0.824 1.087 RESID 551 (I): 2.571 0.116 -0.877 1.782 2.542 0.566 RESID 552 (A): 0.660 0.546 0.108 -1.000 2.678 1.681 RESID 553 (H): -7.228 0.949 2.524 -2.655 4.670 0.953 RESID 554 (Q): -0.300 0.165 -0.927 1.095 1.472 -0.309 RESID 555 (A): 5.541 0.096 0.242 -0.234 1.507 2.966 RESID 556 (S): -0.792 -0.399 1.255 1.578 -1.526 0.133 RESID 557 (E): -0.541 ----- ----- -0.697 0.602 -0.262 RESID 558 (P): ----- -0.241 -0.944 -0.097 0.619 ----- RESID 559 (R): -0.388 -0.408 -3.531 1.449 1.665 -0.150 RESID 560 (Q): 3.114 0.726 0.773 -0.968 -0.776 0.087 RESID 561 (W): 6.720 0.040 -0.306 -0.509 -0.730 0.701 RESID 562 (Q): 3.198 -0.071 0.075 0.077 -0.174 1.270 RESID 563 (E): -2.283 -0.105 0.972 0.655 -0.468 0.126 RESID 564 (I): -3.031 0.213 -0.716 -0.063 1.296 0.313 RESID 565 (E): 0.504 -0.091 -1.314 -1.152 0.162 -1.682 RESID 566 (I): -1.152 -0.340 0.996 0.728 0.522 -0.644 RESID 567 (D): 0.449 -0.003 0.244 0.249 0.412 0.663 RESID 568 (Q): -0.842 -0.124 0.597 0.872 0.541 0.206 RESID 569 (F): 3.873 0.112 -0.091 0.555 1.343 0.693 RESID 570 (S): -0.784 0.219 0.532 0.131 0.232 0.429 RESID 571 (E): 1.146 0.188 -0.037 0.207 -0.289 0.415 RESID 572 (L): 2.611 0.078 -0.001 0.097 -0.320 0.235 RESID 573 (A): 0.228 -0.167 0.617 0.736 0.839 0.363 RESID 574 (S): 2.934 0.287 0.777 0.392 0.494 0.315 RESID 575 (T): 1.137 0.092 0.409 -0.155 0.085 0.566 RESID 576 (G): -0.373 ----- -1.308 0.913 ----- 0.963 RESID 577 (S): 0.432 0.009 ----- 1.967 ----- 1.023 RESID 578 (L): ----- -0.288 0.066 0.178 0.076 ----- RESID 579 (V): 4.047 ----- ----- ----- -0.533 1.638 RESID 584 (H): ----- 0.040 -0.049 -1.142 0.165 ----- RESID 585 (F): 1.008 0.094 0.755 -1.270 -0.131 0.131 RESID 586 (L): -0.819 0.044 0.137 -0.798 0.368 -0.618 RESID 587 (E): 2.156 0.173 -0.683 -0.877 0.609 -0.374 RESID 588 (Q): -0.364 0.115 -1.501 -1.243 0.546 0.567 RESID 589 (T): 1.951 0.074 -1.216 -1.598 0.705 -0.411 RESID 590 (I): 0.757 0.078 -0.917 -1.411 0.444 0.159 RESID 591 (A): 2.043 0.018 -0.108 -1.395 0.539 0.321 RESID 592 (S): 0.727 -0.171 1.039 -0.432 0.223 -0.037 DATA CS_STAT_INFO N RMS: 3.384 ppm Count: 127 Average Difference: -0.629 +/- 3.338 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 139 Average Difference: -0.062 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 128 Average Difference: 0.067 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 137 Average Difference: 0.032 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 133 Average Difference: -0.379 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 127 Average Difference: -0.198 +/- 0.704 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 431 (A): HA 4.315 4.315 4.622 -0.307 RESID 431 (A): C 177.643 177.643 176.989 0.654 RESID 431 (A): CA 52.380 52.380 52.055 0.325 RESID 431 (A): CB 19.190 19.190 19.349 -0.159 RESID 432 (V): N 120.312 120.312 123.874 -3.562 RESID 432 (V): HA 4.019 4.019 4.108 -0.089 RESID 432 (V): C 175.763 175.763 176.977 -1.214 RESID 432 (V): CA 62.234 62.234 64.145 -1.911 RESID 432 (V): CB 33.009 33.009 32.957 0.052 RESID 432 (V): H 8.178 8.178 8.609 -0.431 RESID 433 (Q): N 124.379 124.379 119.795 4.584 RESID 433 (Q): CB 29.519 29.519 28.585 0.934 RESID 433 (Q): H 8.502 8.502 8.494 0.008 RESID 435 (S): HA 4.069 4.069 4.144 -0.075 RESID 435 (S): C 178.994 178.994 176.041 2.953 RESID 435 (S): CA 60.511 60.511 61.208 -0.696 RESID 435 (S): CB 62.860 62.860 62.840 0.020 RESID 436 (E): N 119.753 119.753 119.680 0.073 RESID 436 (E): HA 4.293 4.293 4.284 0.009 RESID 436 (E): C 176.644 176.644 176.119 0.525 RESID 436 (E): CA 56.016 56.016 56.160 -0.144 RESID 436 (E): CB 30.335 30.335 29.672 0.663 RESID 436 (E): H 7.805 7.805 7.524 0.281 RESID 437 (L): N 120.618 120.618 121.101 -0.483 RESID 437 (L): HA 4.150 4.150 4.245 -0.095 RESID 437 (L): CA 55.497 55.497 55.638 -0.141 RESID 437 (L): CB 43.460 43.460 42.138 1.322 RESID 437 (L): H 7.352 7.352 7.398 -0.046 RESID 440 (R): HA 3.240 3.240 3.982 -0.742 RESID 440 (R): C 175.895 175.895 177.780 -1.885 RESID 440 (R): CA 60.040 60.040 59.223 0.817 RESID 440 (R): CB 30.218 30.218 30.292 -0.074 RESID 441 (Q): N 117.761 117.761 117.825 -0.064 RESID 441 (Q): HA 3.894 3.894 4.334 -0.440 RESID 441 (Q): C 177.959 177.959 178.304 -0.345 RESID 441 (Q): CA 58.904 58.904 58.866 0.038 RESID 441 (Q): CB 27.387 27.387 27.994 -0.607 RESID 441 (Q): H 8.075 8.075 8.778 -0.703 RESID 442 (A): N 120.325 120.325 123.699 -3.374 RESID 442 (A): HA 4.142 4.142 4.060 0.082 RESID 442 (A): C 181.535 181.535 179.635 1.900 RESID 442 (A): CA 54.843 54.843 55.404 -0.561 RESID 442 (A): CB 18.746 18.746 18.251 0.495 RESID 442 (A): H 7.859 7.859 7.717 0.142 RESID 443 (I): N 120.878 120.878 114.862 6.016 RESID 443 (I): HA 3.412 3.412 3.630 -0.218 RESID 443 (I): C 177.554 177.554 177.671 -0.117 RESID 443 (I): CA 65.839 65.839 64.456 1.383 RESID 443 (I): CB 37.236 37.236 37.251 -0.015 RESID 443 (I): H 7.668 7.668 7.333 0.335 RESID 444 (F): N 119.157 119.157 120.211 -1.054 RESID 444 (F): HA 4.364 4.364 4.198 0.166 RESID 444 (F): C 178.054 178.054 177.932 0.122 RESID 444 (F): CA 58.952 58.952 61.540 -2.588 RESID 444 (F): CB 37.948 37.948 38.839 -0.891 RESID 444 (F): H 8.128 8.128 7.577 0.551 RESID 445 (E): N 116.382 116.382 118.178 -1.796 RESID 445 (E): HA 3.985 3.985 4.120 -0.135 RESID 445 (E): C 179.563 179.563 179.657 -0.094 RESID 445 (E): CA 59.156 59.156 59.612 -0.456 RESID 445 (E): CB 29.177 29.177 29.130 0.047 RESID 445 (E): H 8.711 8.711 9.116 -0.405 RESID 446 (T): N 118.118 118.118 116.730 1.388 RESID 446 (T): HA 4.066 4.066 4.128 -0.062 RESID 446 (T): C 175.861 175.861 176.497 -0.636 RESID 446 (T): CA 67.041 67.041 66.476 0.565 RESID 446 (T): CB 68.218 68.218 68.697 -0.479 RESID 446 (T): H 8.105 8.105 7.725 0.380 RESID 447 (L): N 121.874 121.874 121.878 -0.004 RESID 447 (L): HA 3.852 3.852 3.904 -0.052 RESID 447 (L): C 179.512 179.512 179.026 0.486 RESID 447 (L): CA 58.956 58.956 58.126 0.831 RESID 447 (L): CB 42.493 42.493 41.263 1.230 RESID 447 (L): H 8.552 8.552 7.529 1.023 RESID 448 (V): N 108.313 108.313 118.515 -10.202 RESID 448 (V): HA 4.039 4.039 3.752 0.287 RESID 448 (V): C 177.323 177.323 177.351 -0.028 RESID 448 (V): CA 64.562 64.562 66.107 -1.545 RESID 448 (V): CB 30.055 30.055 31.151 -1.096 RESID 448 (V): H 7.695 7.695 7.577 0.118 RESID 449 (A): N 124.683 124.683 122.405 2.278 RESID 449 (A): HA 4.246 4.246 4.021 0.225 RESID 449 (A): C 181.275 181.275 179.922 1.353 RESID 449 (A): CA 55.054 55.054 55.295 -0.241 RESID 449 (A): CB 18.528 18.528 18.217 0.311 RESID 449 (A): H 7.421 7.421 7.436 -0.015 RESID 450 (K): N 118.092 118.092 118.364 -0.272 RESID 450 (K): HA 4.170 4.170 4.091 0.079 RESID 450 (K): C 180.083 180.083 179.122 0.961 RESID 450 (K): CA 58.219 58.219 59.234 -1.016 RESID 450 (K): CB 31.697 31.697 32.514 -0.817 RESID 450 (K): H 8.806 8.806 8.175 0.631 RESID 451 (G): N 108.217 108.217 108.367 -0.150 RESID 451 (G): C 173.724 173.724 175.923 -2.199 RESID 451 (G): CA 47.965 47.965 47.476 0.489 RESID 451 (G): H 8.816 8.816 8.778 0.038 RESID 452 (R): N 122.310 122.310 121.835 0.475 RESID 452 (R): HA 4.100 4.100 3.992 0.108 RESID 452 (R): C 178.908 178.908 177.748 1.160 RESID 452 (R): CA 60.504 60.504 59.645 0.859 RESID 452 (R): CB 30.208 30.208 30.232 -0.024 RESID 452 (R): H 8.190 8.190 8.206 -0.016 RESID 453 (E): N 119.749 119.749 118.306 1.443 RESID 453 (E): HA 4.076 4.076 4.224 -0.148 RESID 453 (E): C 178.638 178.638 178.743 -0.105 RESID 453 (E): CA 58.999 58.999 58.458 0.541 RESID 453 (E): CB 30.188 30.188 29.687 0.501 RESID 453 (E): H 7.872 7.872 7.516 0.356 RESID 454 (L): N 119.235 119.235 119.093 0.142 RESID 454 (L): HA 4.157 4.157 4.112 0.045 RESID 454 (L): C 178.446 178.446 178.982 -0.536 RESID 454 (L): CA 57.868 57.868 57.933 -0.065 RESID 454 (L): CB 43.001 43.001 42.394 0.607 RESID 454 (L): H 8.275 8.275 8.502 -0.227 RESID 455 (L): N 112.983 112.983 115.017 -2.034 RESID 455 (L): HA 4.406 4.406 4.422 -0.016 RESID 455 (L): C 177.047 177.047 176.879 0.168 RESID 455 (L): CA 54.730 54.730 55.553 -0.823 RESID 455 (L): CB 43.848 43.848 42.465 1.383 RESID 455 (L): H 7.393 7.393 8.390 -0.997 RESID 456 (A): N 124.090 124.090 117.306 6.784 RESID 456 (A): HA 4.239 4.239 4.055 0.184 RESID 456 (A): C 177.010 177.010 177.190 -0.180 RESID 456 (A): CA 52.955 52.955 52.646 0.309 RESID 456 (A): CB 16.479 16.479 16.483 -0.004 RESID 456 (A): H 8.567 8.567 7.603 0.964 RESID 457 (C): N 111.388 111.388 116.726 -5.338 RESID 457 (C): HA 5.658 5.658 4.431 1.227 RESID 457 (C): C 173.094 173.094 174.658 -1.564 RESID 457 (C): CA 54.770 54.770 57.836 -3.066 RESID 457 (C): CB 29.803 29.803 29.492 0.311 RESID 457 (C): H 6.942 6.942 7.695 -0.753 RESID 458 (D): N 117.058 117.058 118.643 -1.585 RESID 458 (D): HA 4.808 4.808 4.805 0.003 RESID 458 (D): C 175.313 175.313 175.155 0.158 RESID 458 (D): CA 57.780 57.780 54.586 3.194 RESID 458 (D): CB 42.699 42.699 42.694 0.005 RESID 458 (D): H 7.157 7.157 8.439 -1.282 RESID 459 (R): N 117.570 117.570 117.362 0.208 RESID 459 (R): HA 5.396 5.396 4.654 0.742 RESID 459 (R): C 174.465 174.465 173.881 0.584 RESID 459 (R): CA 55.628 55.628 55.469 0.159 RESID 459 (R): CB 35.127 35.127 33.763 1.364 RESID 459 (R): H 7.946 7.946 7.555 0.391 RESID 460 (V): N 126.878 126.878 122.527 4.351 RESID 460 (V): HA 5.410 5.410 4.458 0.952 RESID 460 (V): C 174.698 174.698 173.805 0.893 RESID 460 (V): CA 61.229 61.229 61.966 -0.737 RESID 460 (V): CB 35.335 35.335 36.319 -0.984 RESID 460 (V): H 9.200 9.200 8.853 0.347 RESID 461 (I): N 120.070 120.070 123.986 -3.916 RESID 461 (I): HA 5.198 5.198 4.715 0.483 RESID 461 (I): C 174.647 174.647 173.476 1.171 RESID 461 (I): CA 59.112 59.112 59.713 -0.601 RESID 461 (I): CB 42.959 42.959 42.461 0.498 RESID 461 (I): H 9.247 9.247 8.589 0.658 RESID 462 (V): N 118.676 118.676 126.663 -7.987 RESID 462 (V): HA 4.668 4.668 4.493 0.175 RESID 462 (V): C 173.970 173.970 174.689 -0.719 RESID 462 (V): CA 61.528 61.528 61.343 0.185 RESID 462 (V): CB 33.865 33.865 33.006 0.859 RESID 462 (V): H 7.400 7.400 8.975 -1.575 RESID 463 (Y): N 131.551 131.551 124.763 6.788 RESID 463 (Y): HA 4.937 4.937 5.500 -0.563 RESID 463 (Y): C 173.196 173.196 172.583 0.613 RESID 463 (Y): CA 55.589 55.589 55.462 0.128 RESID 463 (Y): CB 41.849 41.849 41.735 0.114 RESID 463 (Y): H 8.782 8.782 8.134 0.648 RESID 464 (A): N 127.436 127.436 122.842 4.594 RESID 464 (A): HA 4.418 4.418 4.404 0.014 RESID 464 (A): C 175.095 175.095 174.374 0.721 RESID 464 (A): CA 50.422 50.422 49.581 0.841 RESID 464 (A): CB 22.676 22.676 22.328 0.348 RESID 464 (A): H 8.295 8.295 7.803 0.492 RESID 465 (F): N 116.385 116.385 119.500 -3.115 RESID 465 (F): HA 4.434 4.434 4.828 -0.394 RESID 465 (F): C 176.189 176.189 175.633 0.556 RESID 465 (F): CA 56.771 56.771 58.228 -1.457 RESID 465 (F): CB 42.082 42.082 38.835 3.247 RESID 465 (F): H 7.426 7.426 8.134 -0.708 RESID 466 (D): N 121.980 121.980 124.784 -2.804 RESID 466 (D): HA 4.765 4.765 4.492 0.273 RESID 466 (D): C 178.212 178.212 177.107 1.105 RESID 466 (D): CA 52.007 52.007 53.664 -1.657 RESID 466 (D): CB 41.201 41.201 41.582 -0.381 RESID 466 (D): H 8.012 8.012 7.811 0.201 RESID 467 (D): N 116.915 116.915 118.545 -1.630 RESID 467 (D): HA 4.146 4.146 4.430 -0.284 RESID 467 (D): C 176.189 176.189 174.976 1.213 RESID 467 (D): CA 56.172 56.172 54.787 1.385 RESID 467 (D): CB 40.189 40.189 40.096 0.093 RESID 467 (D): H 8.335 8.335 8.598 -0.263 RESID 468 (N): N 116.918 116.918 116.917 0.001 RESID 468 (N): HA 4.689 4.689 4.484 0.205 RESID 468 (N): C 174.068 174.068 174.767 -0.699 RESID 468 (N): CA 52.711 52.711 51.994 0.717 RESID 468 (N): CB 39.418 39.418 38.561 0.857 RESID 468 (N): H 8.237 8.237 7.821 0.416 RESID 469 (Y): N 113.180 113.180 115.325 -2.145 RESID 469 (Y): HA 3.614 3.614 4.260 -0.646 RESID 469 (Y): C 173.766 173.766 174.397 -0.631 RESID 469 (Y): CA 60.636 60.636 58.560 2.076 RESID 469 (Y): CB 34.697 34.697 35.910 -1.213 RESID 469 (Y): H 7.975 7.975 7.262 0.713 RESID 470 (V): N 120.871 120.871 119.097 1.774 RESID 470 (V): HA 4.100 4.100 4.637 -0.537 RESID 470 (V): CA 63.555 63.555 60.237 3.318 RESID 470 (V): CB 31.054 31.054 34.181 -3.127 RESID 470 (V): H 8.354 8.354 7.557 0.797 RESID 474 (V): HA 4.288 4.288 3.605 0.683 RESID 474 (V): C 175.489 175.489 175.568 -0.079 RESID 474 (V): CA 61.669 61.669 64.732 -3.063 RESID 474 (V): CB 32.382 32.382 31.901 0.482 RESID 475 (A): N 118.920 118.920 117.392 1.528 RESID 475 (A): HA 4.552 4.552 4.765 -0.213 RESID 475 (A): C 174.363 174.363 174.473 -0.110 RESID 475 (A): CA 52.023 52.023 51.141 0.882 RESID 475 (A): CB 23.339 23.339 22.139 1.200 RESID 475 (A): H 7.321 7.321 7.282 0.039 RESID 476 (E): N 121.933 121.933 123.397 -1.464 RESID 476 (E): HA 5.128 5.128 4.681 0.447 RESID 476 (E): C 173.921 173.921 175.065 -1.144 RESID 476 (E): CA 55.372 55.372 55.345 0.027 RESID 476 (E): CB 35.144 35.144 33.383 1.761 RESID 476 (E): H 8.969 8.969 8.612 0.357 RESID 477 (S): N 121.397 121.397 122.893 -1.496 RESID 477 (S): HA 4.855 4.855 4.922 -0.067 RESID 477 (S): C 173.315 173.315 172.386 0.929 RESID 477 (S): CA 56.600 56.600 57.282 -0.682 RESID 477 (S): CB 64.022 64.022 64.600 -0.578 RESID 477 (S): H 9.069 9.069 9.019 0.050 RESID 478 (V): N 128.194 128.194 122.961 5.233 RESID 478 (V): HA 5.287 5.287 4.488 0.799 RESID 478 (V): C 173.093 173.093 174.828 -1.735 RESID 478 (V): CA 58.849 58.849 59.213 -0.364 RESID 478 (V): CB 35.764 35.764 34.118 1.646 RESID 478 (V): H 9.081 9.081 8.406 0.675 RESID 479 (A): N 129.566 129.566 130.290 -0.724 RESID 479 (A): HA 4.358 4.358 4.337 0.021 RESID 479 (A): C 176.760 176.760 177.475 -0.715 RESID 479 (A): CA 52.215 52.215 52.312 -0.097 RESID 479 (A): CB 20.082 20.082 19.616 0.466 RESID 479 (A): H 8.688 8.688 8.288 0.400 RESID 480 (E): N 120.391 120.391 120.365 0.026 RESID 480 (E): HA 4.011 4.011 4.171 -0.160 RESID 480 (E): C 177.201 177.201 177.553 -0.352 RESID 480 (E): CA 58.178 58.178 58.487 -0.309 RESID 480 (E): CB 29.829 29.829 29.564 0.265 RESID 480 (E): H 8.531 8.531 8.601 -0.070 RESID 481 (G): N 110.913 110.913 109.866 1.047 RESID 481 (G): C 174.000 174.000 174.307 -0.307 RESID 481 (G): CA 44.644 44.644 44.263 0.381 RESID 481 (G): H 8.557 8.557 8.660 -0.103 RESID 482 (W): N 119.571 119.571 122.771 -3.200 RESID 482 (W): HA 5.200 5.200 5.018 0.182 RESID 482 (W): CA 53.641 53.641 54.346 -0.705 RESID 482 (W): CB 29.556 29.556 29.519 0.037 RESID 482 (W): H 7.066 7.066 7.196 -0.130 RESID 484 (Q): CB 28.700 28.700 28.789 -0.089 RESID 485 (A): HA 4.021 4.021 4.259 -0.238 RESID 485 (A): C 180.181 180.181 178.227 1.954 RESID 485 (A): CA 55.328 55.328 54.006 1.322 RESID 485 (A): CB 18.537 18.537 18.803 -0.266 RESID 486 (R): N 114.901 114.901 118.011 -3.110 RESID 486 (R): HA 4.104 4.104 4.075 0.029 RESID 486 (R): C 176.165 176.165 177.041 -0.876 RESID 486 (R): CA 58.068 58.068 58.531 -0.463 RESID 486 (R): CB 29.624 29.624 29.216 0.408 RESID 486 (R): H 8.998 8.998 7.743 1.255 RESID 487 (D): N 117.227 117.227 118.056 -0.829 RESID 487 (D): HA 4.724 4.724 4.591 0.133 RESID 487 (D): C 175.859 175.859 176.174 -0.315 RESID 487 (D): CA 54.873 54.873 55.153 -0.280 RESID 487 (D): CB 41.415 41.415 41.288 0.127 RESID 487 (D): H 7.424 7.424 7.730 -0.306 RESID 488 (Q): N 117.558 117.558 119.210 -1.652 RESID 488 (Q): HA 4.471 4.471 4.519 -0.048 RESID 488 (Q): C 175.010 175.010 175.804 -0.794 RESID 488 (Q): CA 54.037 54.037 54.132 -0.095 RESID 488 (Q): CB 29.989 29.989 29.115 0.874 RESID 488 (Q): H 7.548 7.548 8.239 -0.691 RESID 489 (V): N 122.991 122.991 123.533 -0.542 RESID 489 (V): HA 4.102 4.102 4.032 0.070 RESID 489 (V): C 175.471 175.471 175.528 -0.057 RESID 489 (V): CA 62.947 62.947 61.503 1.444 RESID 489 (V): CB 31.473 31.473 32.882 -1.409 RESID 489 (V): H 8.426 8.426 8.593 -0.167 RESID 490 (I): N 128.401 128.401 125.796 2.605 RESID 490 (I): HA 4.310 4.310 4.304 0.006 RESID 490 (I): H 8.474 8.474 8.719 -0.245 RESID 491 (E): HA 4.361 4.361 4.223 0.138 RESID 491 (E): C 174.175 174.175 176.316 -2.141 RESID 491 (E): CA 54.874 54.874 57.540 -2.666 RESID 491 (E): CB 31.063 31.063 30.314 0.749 RESID 492 (D): N 117.270 117.270 121.298 -4.028 RESID 492 (D): HA 4.730 4.730 4.742 -0.012 RESID 492 (D): CA 52.914 52.914 52.840 0.074 RESID 492 (D): CB 44.223 44.223 41.221 3.002 RESID 492 (D): H 6.870 6.870 8.110 -1.240 RESID 493 (P): C 178.700 178.700 176.276 2.424 RESID 493 (P): CA 63.429 63.429 62.676 0.753 RESID 493 (P): CB 32.064 32.064 33.619 -1.555 RESID 494 (C): N 121.800 121.800 113.043 8.757 RESID 494 (C): H 8.010 8.010 8.012 -0.002 RESID 495 (F): CB 36.800 36.800 39.008 -2.208 RESID 500 (V): C 177.132 177.132 177.569 -0.437 RESID 501 (E): N 117.783 117.783 118.421 -0.638 RESID 501 (E): C 178.329 178.329 178.279 0.050 RESID 501 (E): H 8.169 8.169 8.181 -0.012 RESID 502 (A): N 120.877 120.877 121.466 -0.589 RESID 502 (A): HA 3.976 3.976 3.711 0.265 RESID 502 (A): C 181.216 181.216 179.198 2.018 RESID 502 (A): CA 55.113 55.113 54.509 0.604 RESID 502 (A): CB 17.660 17.660 17.173 0.487 RESID 502 (A): H 7.982 7.982 7.781 0.201 RESID 503 (Y): N 116.217 116.217 116.664 -0.447 RESID 503 (Y): HA 4.440 4.440 4.316 0.124 RESID 503 (Y): C 178.488 178.488 178.699 -0.211 RESID 503 (Y): CA 62.517 62.517 59.534 2.983 RESID 503 (Y): CB 38.834 38.834 37.837 0.997 RESID 503 (Y): H 7.310 7.310 7.043 0.267 RESID 504 (R): N 122.384 122.384 120.202 2.182 RESID 504 (R): HA 3.748 3.748 4.027 -0.279 RESID 504 (R): C 177.207 177.207 176.917 0.290 RESID 504 (R): CA 59.734 59.734 58.417 1.317 RESID 504 (R): CB 30.200 30.200 29.953 0.247 RESID 504 (R): H 8.424 8.424 7.473 0.951 RESID 505 (Q): N 112.682 112.682 115.229 -2.547 RESID 505 (Q): HA 4.220 4.220 4.436 -0.216 RESID 505 (Q): C 176.342 176.342 176.415 -0.073 RESID 505 (Q): CA 55.587 55.587 55.203 0.384 RESID 505 (Q): CB 28.591 28.591 29.235 -0.644 RESID 505 (Q): H 7.436 7.436 7.497 -0.061 RESID 506 (G): N 107.068 107.068 109.645 -2.577 RESID 506 (G): C 174.202 174.202 173.784 0.418 RESID 506 (G): CA 45.499 45.499 45.004 0.495 RESID 506 (G): H 7.910 7.910 8.089 -0.179 RESID 507 (R): N 123.044 123.044 119.880 3.164 RESID 507 (R): HA 3.857 3.857 4.292 -0.435 RESID 507 (R): C 172.375 172.375 175.587 -3.212 RESID 507 (R): CA 57.969 57.969 56.069 1.900 RESID 507 (R): CB 30.269 30.269 31.468 -1.199 RESID 507 (R): H 7.934 7.934 7.575 0.359 RESID 508 (I): N 120.600 120.600 119.545 1.055 RESID 508 (I): HA 4.819 4.819 4.442 0.377 RESID 508 (I): C 177.238 177.238 174.664 2.574 RESID 508 (I): CA 59.801 59.801 59.962 -0.162 RESID 508 (I): CB 41.877 41.877 38.971 2.906 RESID 508 (I): H 7.572 7.572 8.121 -0.549 RESID 509 (Q): N 127.676 127.676 128.044 -0.368 RESID 509 (Q): HA 4.761 4.761 4.782 -0.021 RESID 509 (Q): C 172.804 172.804 173.909 -1.105 RESID 509 (Q): CA 54.158 54.158 54.950 -0.792 RESID 509 (Q): CB 31.078 31.078 31.603 -0.525 RESID 509 (Q): H 8.894 8.894 8.437 0.457 RESID 510 (A): N 132.910 132.910 130.863 2.047 RESID 510 (A): HA 4.912 4.912 4.792 0.120 RESID 510 (A): C 175.581 175.581 176.614 -1.033 RESID 510 (A): CA 51.180 51.180 51.203 -0.023 RESID 510 (A): CB 19.939 19.939 21.221 -1.282 RESID 510 (A): H 9.110 9.110 8.799 0.311 RESID 511 (T): N 123.543 123.543 122.640 0.903 RESID 511 (T): HA 4.636 4.636 4.891 -0.255 RESID 511 (T): C 174.690 174.690 175.451 -0.761 RESID 511 (T): CA 61.883 61.883 61.759 0.124 RESID 511 (T): CB 69.826 69.826 69.868 -0.042 RESID 511 (T): H 9.525 9.525 8.269 1.256 RESID 512 (T): N 129.502 129.502 114.938 14.564 RESID 512 (T): HA 4.524 4.524 3.936 0.588 RESID 512 (T): C 172.791 172.791 173.602 -0.811 RESID 512 (T): CA 63.974 63.974 64.743 -0.769 RESID 512 (T): CB 69.199 69.199 69.078 0.121 RESID 512 (T): H 9.024 9.024 8.824 0.200 RESID 513 (D): N 113.203 113.203 116.812 -3.609 RESID 513 (D): HA 4.891 4.891 4.791 0.100 RESID 513 (D): C 179.282 179.282 175.557 3.725 RESID 513 (D): CA 51.637 51.637 53.192 -1.555 RESID 513 (D): CB 42.591 42.591 42.181 0.410 RESID 513 (D): H 7.263 7.263 7.756 -0.493 RESID 514 (I): N 122.554 122.554 120.606 1.948 RESID 514 (I): HA 3.595 3.595 3.919 -0.324 RESID 514 (I): C 175.984 175.984 176.730 -0.746 RESID 514 (I): CA 64.552 64.552 63.343 1.209 RESID 514 (I): CB 37.796 37.796 37.717 0.079 RESID 514 (I): H 9.465 9.465 8.714 0.751 RESID 515 (F): N 117.573 117.573 117.577 -0.004 RESID 515 (F): HA 4.399 4.399 4.253 0.146 RESID 515 (F): C 176.347 176.347 176.233 0.114 RESID 515 (F): CA 59.346 59.346 59.909 -0.563 RESID 515 (F): CB 37.709 37.709 38.749 -1.040 RESID 515 (F): H 7.804 7.804 8.367 -0.563 RESID 516 (K): N 118.690 118.690 117.232 1.458 RESID 516 (K): HA 4.692 4.692 4.413 0.279 RESID 516 (K): C 175.821 175.821 175.644 0.177 RESID 516 (K): CA 54.851 54.851 55.510 -0.659 RESID 516 (K): CB 33.855 33.855 31.938 1.917 RESID 516 (K): H 7.559 7.559 7.672 -0.113 RESID 517 (A): N 121.471 121.471 121.279 0.192 RESID 517 (A): HA 4.530 4.530 4.483 0.047 RESID 517 (A): CA 52.124 52.124 51.604 0.520 RESID 517 (A): CB 20.974 20.974 20.703 0.271 RESID 517 (A): H 7.219 7.219 7.213 0.006 RESID 518 (G): C 175.423 175.423 174.363 1.060 RESID 518 (G): CA 46.692 46.692 45.287 1.405 RESID 519 (L): N 119.857 119.857 118.696 1.161 RESID 519 (L): HA 4.348 4.348 4.113 0.235 RESID 519 (L): C 177.704 177.704 178.352 -0.648 RESID 519 (L): CA 54.535 54.535 55.718 -1.183 RESID 519 (L): CB 41.174 41.174 41.825 -0.651 RESID 519 (L): H 8.531 8.531 7.869 0.662 RESID 520 (T): N 113.386 113.386 108.460 4.926 RESID 520 (T): HA 4.260 4.260 3.838 0.422 RESID 520 (T): CA 61.653 61.653 63.008 -1.355 RESID 520 (T): CB 71.260 71.260 67.744 3.516 RESID 520 (T): H 9.352 9.352 8.575 0.777 RESID 522 (C): HA 4.385 4.385 4.419 -0.034 RESID 522 (C): C 175.903 175.903 174.364 1.539 RESID 522 (C): CA 58.664 58.664 58.893 -0.229 RESID 522 (C): CB 31.785 31.785 26.196 5.589 RESID 523 (H): N 125.416 125.416 120.074 5.342 RESID 523 (H): HA 4.430 4.430 4.401 0.029 RESID 523 (H): C 178.292 178.292 176.300 1.992 RESID 523 (H): CA 55.874 55.874 56.202 -0.328 RESID 523 (H): CB 33.792 33.792 30.695 3.097 RESID 523 (H): H 7.210 7.210 7.777 -0.567 RESID 524 (L): N 120.382 120.382 120.531 -0.149 RESID 524 (L): HA 3.447 3.447 3.568 -0.121 RESID 524 (L): C 179.772 179.772 178.249 1.523 RESID 524 (L): CA 58.643 58.643 58.801 -0.158 RESID 524 (L): CB 41.395 41.395 41.089 0.306 RESID 524 (L): H 8.407 8.407 8.650 -0.243 RESID 525 (N): N 115.617 115.617 116.560 -0.943 RESID 525 (N): HA 4.474 4.474 4.389 0.085 RESID 525 (N): C 176.493 176.493 176.740 -0.247 RESID 525 (N): CA 55.154 55.154 55.775 -0.621 RESID 525 (N): CB 38.056 38.056 37.704 0.352 RESID 525 (N): H 8.540 8.540 8.209 0.331 RESID 526 (Q): N 116.828 116.828 117.201 -0.373 RESID 526 (Q): HA 4.004 4.004 4.347 -0.343 RESID 526 (Q): C 175.549 175.549 176.804 -1.255 RESID 526 (Q): CA 57.483 57.483 57.093 0.390 RESID 526 (Q): CB 29.433 29.433 29.478 -0.045 RESID 526 (Q): H 7.492 7.492 7.787 -0.295 RESID 527 (L): N 115.200 115.200 119.314 -4.114 RESID 527 (L): HA 4.064 4.064 4.443 -0.379 RESID 527 (L): C 178.808 178.808 177.822 0.986 RESID 527 (L): CA 55.460 55.460 55.869 -0.409 RESID 527 (L): CB 43.643 43.643 42.634 1.009 RESID 527 (L): H 6.803 6.803 8.123 -1.320 RESID 528 (R): N 121.174 121.174 120.855 0.319 RESID 528 (R): HA 4.230 4.230 4.369 -0.139 RESID 528 (R): CA 61.240 61.240 59.501 1.739 RESID 528 (R): CB 28.670 28.670 27.696 0.974 RESID 528 (R): H 8.763 8.763 8.701 0.062 RESID 529 (P): HA 4.397 4.397 4.285 0.112 RESID 529 (P): C 176.672 176.672 177.563 -0.891 RESID 529 (P): CA 65.693 65.693 65.108 0.585 RESID 529 (P): CB 30.983 30.983 31.180 -0.197 RESID 530 (L): N 112.952 112.952 115.815 -2.863 RESID 530 (L): HA 4.198 4.198 4.222 -0.024 RESID 530 (L): C 176.746 176.746 176.658 0.088 RESID 530 (L): CA 53.564 53.564 54.931 -1.367 RESID 530 (L): CB 42.143 42.143 41.689 0.454 RESID 530 (L): H 6.762 6.762 7.909 -1.147 RESID 531 (K): N 114.491 114.491 113.130 1.361 RESID 531 (K): HA 3.921 3.921 3.968 -0.047 RESID 531 (K): C 173.427 173.427 175.607 -2.180 RESID 531 (K): CA 56.732 56.732 56.873 -0.142 RESID 531 (K): CB 28.329 28.329 29.941 -1.612 RESID 531 (K): H 8.319 8.319 7.660 0.659 RESID 532 (V): N 114.641 114.641 113.860 0.781 RESID 532 (V): HA 2.631 2.631 3.979 -1.348 RESID 532 (V): C 174.660 174.660 175.527 -0.867 RESID 532 (V): CA 65.644 65.644 61.961 3.683 RESID 532 (V): CB 32.120 32.120 30.858 1.262 RESID 532 (V): H 6.295 6.295 7.235 -0.940 RESID 533 (R): N 120.970 120.970 125.536 -4.566 RESID 533 (R): HA 4.473 4.473 4.384 0.089 RESID 533 (R): C 173.734 173.734 175.767 -2.033 RESID 533 (R): CA 55.062 55.062 56.949 -1.887 RESID 533 (R): CB 30.163 30.163 31.104 -0.941 RESID 533 (R): H 8.446 8.446 7.905 0.541 RESID 534 (A): N 123.443 123.443 119.667 3.776 RESID 534 (A): HA 4.842 4.842 4.818 0.024 RESID 534 (A): C 176.821 176.821 175.472 1.349 RESID 534 (A): CA 51.093 51.093 50.608 0.485 RESID 534 (A): CB 24.474 24.474 22.161 2.313 RESID 534 (A): H 8.477 8.477 7.417 1.060 RESID 535 (N): N 121.981 121.981 120.997 0.984 RESID 535 (N): HA 5.709 5.709 5.121 0.588 RESID 535 (N): C 171.453 171.453 173.339 -1.886 RESID 535 (N): CA 52.188 52.188 52.984 -0.796 RESID 535 (N): CB 44.081 44.081 42.236 1.845 RESID 535 (N): H 8.910 8.910 8.619 0.291 RESID 536 (L): N 132.341 132.341 127.043 5.298 RESID 536 (L): HA 5.104 5.104 4.332 0.772 RESID 536 (L): C 173.245 173.245 173.867 -0.622 RESID 536 (L): CA 53.812 53.812 53.475 0.337 RESID 536 (L): CB 41.977 41.977 44.736 -2.759 RESID 536 (L): H 9.242 9.242 7.477 1.765 RESID 537 (V): N 126.829 126.829 125.537 1.292 RESID 537 (V): HA 4.580 4.580 4.992 -0.412 RESID 537 (V): C 174.764 174.764 174.341 0.423 RESID 537 (V): CA 61.450 61.450 60.366 1.084 RESID 537 (V): CB 35.260 35.260 36.005 -0.745 RESID 537 (V): H 9.258 9.258 8.337 0.921 RESID 538 (V): N 120.280 120.280 118.138 2.142 RESID 538 (V): HA 5.240 5.240 4.796 0.444 RESID 538 (V): CA 56.785 56.785 57.898 -1.113 RESID 538 (V): CB 33.470 33.470 33.806 -0.336 RESID 538 (V): H 8.809 8.809 8.023 0.786 RESID 539 (P): HA 4.756 4.756 4.530 0.226 RESID 539 (P): C 175.826 175.826 175.639 0.187 RESID 539 (P): CA 62.754 62.754 62.695 0.059 RESID 539 (P): CB 34.400 34.400 32.613 1.787 RESID 540 (M): N 118.724 118.724 124.063 -5.339 RESID 540 (M): HA 4.397 4.397 4.821 -0.424 RESID 540 (M): C 173.839 173.839 173.930 -0.091 RESID 540 (M): CA 55.758 55.758 55.149 0.609 RESID 540 (M): CB 34.217 34.217 35.198 -0.981 RESID 540 (M): H 8.360 8.360 7.992 0.368 RESID 541 (V): N 125.320 125.320 125.423 -0.103 RESID 541 (V): HA 5.100 5.100 5.070 0.030 RESID 541 (V): C 174.569 174.569 175.047 -0.478 RESID 541 (V): CA 60.526 60.526 60.871 -0.345 RESID 541 (V): CB 34.461 34.461 34.630 -0.169 RESID 541 (V): H 8.383 8.383 8.343 0.040 RESID 542 (I): N 125.677 125.677 125.989 -0.312 RESID 542 (I): HA 4.256 4.256 4.323 -0.067 RESID 542 (I): C 175.815 175.815 175.019 0.796 RESID 542 (I): CA 60.441 60.441 60.236 0.205 RESID 542 (I): CB 41.219 41.219 40.782 0.438 RESID 542 (I): H 8.470 8.470 9.188 -0.718 RESID 543 (D): N 130.204 130.204 127.672 2.532 RESID 543 (D): HA 4.150 4.150 4.295 -0.145 RESID 543 (D): CA 56.014 56.014 55.550 0.464 RESID 543 (D): CB 39.515 39.515 39.291 0.224 RESID 543 (D): H 9.650 9.650 8.909 0.741 RESID 544 (D): HA 4.180 4.180 4.208 -0.028 RESID 544 (D): C 174.473 174.473 174.901 -0.428 RESID 544 (D): CA 55.500 55.500 55.579 -0.079 RESID 544 (D): CB 40.941 40.941 40.379 0.562 RESID 545 (Q): N 117.251 117.251 116.438 0.813 RESID 545 (Q): CA 53.533 53.533 54.556 -1.024 RESID 545 (Q): H 7.868 7.868 7.906 -0.038 RESID 546 (L): C 174.500 174.500 175.575 -1.075 RESID 547 (F): N 130.200 130.200 127.632 2.568 RESID 547 (F): HA 4.650 4.650 4.635 0.015 RESID 547 (F): C 176.033 176.033 174.632 1.401 RESID 547 (F): CA 59.700 59.700 58.486 1.214 RESID 547 (F): CB 40.800 40.800 42.626 -1.826 RESID 547 (F): H 9.120 9.120 8.230 0.890 RESID 548 (G): N 102.705 102.705 104.180 -1.475 RESID 548 (G): C 169.494 169.494 171.483 -1.989 RESID 548 (G): CA 46.008 46.008 45.382 0.626 RESID 548 (G): H 7.939 7.939 7.498 0.441 RESID 549 (L): N 118.437 118.437 118.311 0.126 RESID 549 (L): HA 4.870 4.870 4.855 0.015 RESID 549 (L): C 173.746 173.746 175.197 -1.451 RESID 549 (L): CA 53.108 53.108 54.754 -1.646 RESID 549 (L): CB 44.752 44.752 46.761 -2.009 RESID 549 (L): H 9.279 9.279 7.766 1.513 RESID 550 (L): N 127.359 127.359 122.870 4.489 RESID 550 (L): HA 4.881 4.881 4.688 0.193 RESID 550 (L): C 174.669 174.669 176.142 -1.473 RESID 550 (L): CA 54.216 54.216 54.696 -0.480 RESID 550 (L): CB 42.954 42.954 42.571 0.383 RESID 550 (L): H 9.068 9.068 8.064 1.004 RESID 551 (I): N 126.177 126.177 122.798 3.379 RESID 551 (I): HA 5.234 5.234 5.229 0.005 RESID 551 (I): C 173.709 173.709 174.415 -0.706 RESID 551 (I): CA 59.720 59.720 59.244 0.476 RESID 551 (I): CB 42.210 42.210 41.133 1.077 RESID 551 (I): H 8.584 8.584 7.992 0.592 RESID 552 (A): N 129.345 129.345 128.114 1.231 RESID 552 (A): HA 5.194 5.194 4.673 0.521 RESID 552 (A): C 175.549 175.549 175.395 0.154 RESID 552 (A): CA 49.380 49.380 50.439 -1.059 RESID 552 (A): CB 23.712 23.712 20.984 2.728 RESID 552 (A): H 9.709 9.709 8.025 1.684 RESID 553 (H): N 115.303 115.303 122.205 -6.902 RESID 553 (H): HA 6.162 6.162 5.205 0.957 RESID 553 (H): C 177.121 177.121 174.488 2.633 RESID 553 (H): CA 51.965 51.965 54.346 -2.381 RESID 553 (H): CB 36.593 36.593 31.956 4.637 RESID 553 (H): H 9.151 9.151 8.174 0.977 RESID 554 (Q): N 124.107 124.107 124.914 -0.807 RESID 554 (Q): HA 4.540 4.540 4.363 0.177 RESID 554 (Q): C 174.320 174.320 175.114 -0.794 RESID 554 (Q): CA 55.976 55.976 55.287 0.689 RESID 554 (Q): CB 30.828 30.828 29.789 1.039 RESID 554 (Q): H 8.647 8.647 8.937 -0.290 RESID 555 (A): N 136.582 136.582 128.970 7.612 RESID 555 (A): HA 4.617 4.617 4.316 0.301 RESID 555 (A): C 177.422 177.422 177.090 0.332 RESID 555 (A): CA 52.406 52.406 52.837 -0.431 RESID 555 (A): CB 19.553 19.553 18.065 1.488 RESID 555 (A): H 11.550 11.550 8.494 3.056 RESID 556 (S): N 111.945 111.945 112.234 -0.289 RESID 556 (S): HA 4.044 4.044 4.361 -0.317 RESID 556 (S): C 174.912 174.912 173.263 1.649 RESID 556 (S): CA 61.145 61.145 59.289 1.856 RESID 556 (S): CB 62.905 62.905 63.464 -0.559 RESID 556 (S): H 8.083 8.083 8.109 -0.026 RESID 557 (E): N 117.238 117.238 116.161 1.077 RESID 557 (E): CA 53.900 53.900 54.225 -0.325 RESID 557 (E): CB 30.171 30.171 30.072 0.099 RESID 557 (E): H 7.318 7.318 7.742 -0.424 RESID 558 (P): HA 4.194 4.194 4.388 -0.194 RESID 558 (P): C 174.855 174.855 175.617 -0.762 RESID 558 (P): CA 62.915 62.915 63.077 -0.162 RESID 558 (P): CB 32.862 32.862 32.137 0.725 RESID 559 (R): N 121.957 121.957 122.657 -0.700 RESID 559 (R): HA 3.945 3.945 4.382 -0.437 RESID 559 (R): C 171.134 171.134 174.584 -3.450 RESID 559 (R): CA 55.538 55.538 53.898 1.640 RESID 559 (R): CB 33.169 33.169 31.694 1.475 RESID 559 (R): H 7.836 7.836 7.865 -0.029 RESID 560 (Q): N 126.067 126.067 122.802 3.265 RESID 560 (Q): HA 4.372 4.372 3.636 0.736 RESID 560 (Q): C 175.848 175.848 175.088 0.760 RESID 560 (Q): CA 53.622 53.622 54.572 -0.950 RESID 560 (Q): CB 27.811 27.811 28.592 -0.781 RESID 560 (Q): H 8.332 8.332 8.238 0.094 RESID 561 (W): N 133.373 133.373 127.275 6.098 RESID 561 (W): HA 4.522 4.522 4.439 0.083 RESID 561 (W): C 176.141 176.141 175.715 0.426 RESID 561 (W): CA 56.337 56.337 56.798 -0.461 RESID 561 (W): CB 28.840 28.840 29.627 -0.787 RESID 561 (W): H 7.982 7.982 7.174 0.808 RESID 562 (Q): N 124.678 124.678 121.205 3.473 RESID 562 (Q): HA 4.454 4.454 4.520 -0.066 RESID 562 (Q): C 177.088 177.088 177.082 0.006 RESID 562 (Q): CA 54.676 54.676 55.043 -0.367 RESID 562 (Q): CB 30.526 30.526 29.924 0.602 RESID 562 (Q): H 9.763 9.763 8.515 1.248 RESID 563 (E): N 124.545 124.545 125.202 -0.657 RESID 563 (E): HA 3.907 3.907 3.992 -0.085 RESID 563 (E): C 178.742 178.742 177.998 0.744 RESID 563 (E): CA 61.275 61.275 60.369 0.906 RESID 563 (E): CB 29.149 29.149 29.367 -0.218 RESID 563 (E): H 9.210 9.210 9.049 0.161 RESID 564 (I): N 115.275 115.275 117.586 -2.311 RESID 564 (I): HA 4.208 4.208 3.986 0.222 RESID 564 (I): C 177.462 177.462 177.964 -0.502 RESID 564 (I): CA 63.380 63.380 63.587 -0.207 RESID 564 (I): CB 37.828 37.828 36.454 1.374 RESID 564 (I): H 8.496 8.496 8.226 0.270 RESID 565 (E): N 121.174 121.174 120.559 0.615 RESID 565 (E): HA 4.009 4.009 4.153 -0.144 RESID 565 (E): C 178.217 178.217 179.526 -1.309 RESID 565 (E): CA 58.713 58.713 59.620 -0.907 RESID 565 (E): CB 29.685 29.685 29.235 0.449 RESID 565 (E): H 6.668 6.668 7.490 -0.822 RESID 566 (I): N 119.747 119.747 120.697 -0.950 RESID 566 (I): HA 3.387 3.387 3.837 -0.450 RESID 566 (I): C 178.911 178.911 178.171 0.740 RESID 566 (I): CA 66.484 66.484 64.138 2.346 RESID 566 (I): CB 38.410 38.410 36.706 1.704 RESID 566 (I): H 8.165 8.165 8.791 -0.626 RESID 567 (D): N 120.827 120.827 120.564 0.263 RESID 567 (D): HA 4.373 4.373 4.390 -0.017 RESID 567 (D): C 179.462 179.462 179.254 0.208 RESID 567 (D): CA 57.949 57.949 57.708 0.241 RESID 567 (D): CB 40.516 40.516 40.203 0.313 RESID 567 (D): H 8.574 8.574 7.901 0.673 RESID 568 (Q): N 118.625 118.625 119.614 -0.989 RESID 568 (Q): HA 4.140 4.140 4.273 -0.133 RESID 568 (Q): C 179.204 179.204 178.687 0.517 RESID 568 (Q): CA 59.294 59.294 58.474 0.820 RESID 568 (Q): CB 29.558 29.558 29.037 0.521 RESID 568 (Q): H 8.321 8.321 8.181 0.140 RESID 569 (F): N 124.764 124.764 121.131 3.633 RESID 569 (F): HA 4.310 4.310 4.211 0.099 RESID 569 (F): C 177.387 177.387 177.233 0.154 RESID 569 (F): CA 61.106 61.106 60.700 0.406 RESID 569 (F): CB 40.452 40.452 39.177 1.275 RESID 569 (F): H 8.999 8.999 8.493 0.506 RESID 570 (S): N 113.882 113.882 115.686 -1.804 RESID 570 (S): HA 4.145 4.145 3.921 0.224 RESID 570 (S): C 177.181 177.181 176.668 0.513 RESID 570 (S): CA 61.933 61.933 62.424 -0.491 RESID 570 (S): CB 63.049 63.049 62.915 0.134 RESID 570 (S): H 8.979 8.979 8.740 0.239 RESID 571 (E): N 123.710 123.710 122.234 1.476 RESID 571 (E): HA 4.146 4.146 3.959 0.187 RESID 571 (E): C 179.006 179.006 178.808 0.198 RESID 571 (E): CA 59.437 59.437 59.181 0.256 RESID 571 (E): CB 29.269 29.269 29.602 -0.333 RESID 571 (E): H 8.282 8.282 7.844 0.438 RESID 572 (L): N 123.115 123.115 120.864 2.251 RESID 572 (L): HA 4.030 4.030 3.962 0.068 RESID 572 (L): C 178.204 178.204 178.186 0.018 RESID 572 (L): CA 58.186 58.186 58.063 0.123 RESID 572 (L): CB 41.303 41.303 41.624 -0.321 RESID 572 (L): H 7.722 7.722 7.564 0.158 RESID 573 (A): N 120.384 120.384 120.081 0.303 RESID 573 (A): HA 3.703 3.703 3.892 -0.189 RESID 573 (A): C 180.276 180.276 179.653 0.623 RESID 573 (A): CA 55.577 55.577 54.739 0.838 RESID 573 (A): CB 19.090 19.090 17.967 1.123 RESID 573 (A): H 7.701 7.701 7.449 0.252 RESID 574 (S): N 116.150 116.150 113.184 2.966 RESID 574 (S): HA 4.373 4.373 4.147 0.226 RESID 574 (S): C 177.259 177.259 176.479 0.780 RESID 574 (S): CA 61.851 61.851 60.861 0.991 RESID 574 (S): CB 62.460 62.460 62.964 -0.504 RESID 574 (S): H 8.679 8.679 8.165 0.514 RESID 575 (T): N 120.316 120.316 117.839 2.477 RESID 575 (T): HA 3.985 3.985 3.902 0.083 RESID 575 (T): C 177.023 177.023 177.110 -0.087 RESID 575 (T): CA 66.859 66.859 66.607 0.252 RESID 575 (T): CB 68.370 68.370 68.380 -0.010 RESID 575 (T): H 8.685 8.685 8.092 0.593 RESID 576 (G): N 107.996 107.996 109.503 -1.507 RESID 576 (G): C 174.096 174.096 175.541 -1.445 RESID 576 (G): CA 47.730 47.730 47.297 0.433 RESID 576 (G): H 8.565 8.565 7.821 0.744 RESID 577 (S): N 118.026 118.026 117.918 0.108 RESID 577 (S): HA 3.840 3.840 3.961 -0.121 RESID 577 (S): CA 63.146 63.146 61.243 1.903 RESID 577 (S): H 8.425 8.425 7.342 1.083 RESID 578 (L): HA 3.700 3.700 3.946 -0.246 RESID 578 (L): C 179.316 179.316 178.677 0.639 RESID 578 (L): CA 57.995 57.995 57.742 0.253 RESID 578 (L): CB 41.739 41.739 41.362 0.377 RESID 579 (V): N 122.330 122.330 118.773 3.557 RESID 579 (V): CB 31.123 31.123 32.102 -0.980 RESID 579 (V): H 8.773 8.773 7.253 1.520 RESID 584 (H): HA 4.332 4.332 4.228 0.104 RESID 584 (H): C 177.320 177.320 177.546 -0.226 RESID 584 (H): CA 59.034 59.034 60.380 -1.346 RESID 584 (H): CB 29.981 29.981 29.758 0.223 RESID 585 (F): N 118.557 118.557 117.530 1.027 RESID 585 (F): HA 4.316 4.316 4.229 0.087 RESID 585 (F): C 178.195 178.195 177.378 0.817 RESID 585 (F): CA 60.326 60.326 61.521 -1.195 RESID 585 (F): CB 38.773 38.773 38.834 -0.061 RESID 585 (F): H 8.065 8.065 7.904 0.161 RESID 586 (L): N 121.964 121.964 122.885 -0.921 RESID 586 (L): HA 4.060 4.060 4.057 0.003 RESID 586 (L): C 178.863 178.863 178.977 -0.114 RESID 586 (L): CA 57.423 57.423 58.253 -0.830 RESID 586 (L): CB 42.042 42.042 41.760 0.282 RESID 586 (L): H 8.153 8.153 8.596 -0.443 RESID 587 (E): N 119.163 119.163 116.973 2.190 RESID 587 (E): HA 4.016 4.016 3.916 0.100 RESID 587 (E): C 178.330 178.330 179.398 -1.068 RESID 587 (E): CA 58.475 58.475 59.488 -1.013 RESID 587 (E): CB 29.825 29.825 28.911 0.914 RESID 587 (E): H 8.234 8.234 8.658 -0.424 RESID 588 (Q): N 118.390 118.390 118.127 0.263 RESID 588 (Q): HA 4.136 4.136 4.090 0.046 RESID 588 (Q): C 177.452 177.452 178.904 -1.452 RESID 588 (Q): CA 57.188 57.188 58.238 -1.050 RESID 588 (Q): CB 28.932 28.932 28.183 0.749 RESID 588 (Q): H 8.003 8.003 7.442 0.561 RESID 589 (T): N 115.070 115.070 115.219 -0.149 RESID 589 (T): HA 4.136 4.136 4.015 0.121 RESID 589 (T): C 175.620 175.620 176.917 -1.297 RESID 589 (T): CA 63.840 63.840 65.439 -1.599 RESID 589 (T): CB 69.380 69.380 68.380 1.000 RESID 589 (T): H 7.957 7.957 8.584 -0.627 RESID 590 (I): N 122.655 122.655 121.740 0.915 RESID 590 (I): HA 3.926 3.926 3.786 0.140 RESID 590 (I): C 176.914 176.914 177.441 -0.527 RESID 590 (I): CA 62.663 62.663 64.031 -1.368 RESID 590 (I): CB 38.222 38.222 37.642 0.580 RESID 590 (I): H 7.985 7.985 7.913 0.072 RESID 591 (A): N 125.105 125.105 122.445 2.660 RESID 591 (A): HA 4.181 4.181 4.079 0.102 RESID 591 (A): C 178.466 178.466 178.706 -0.240 RESID 591 (A): CA 53.502 53.502 54.337 -0.835 RESID 591 (A): CB 18.788 18.788 18.774 0.014 RESID 591 (A): H 8.086 8.086 7.738 0.348 RESID 592 (S): N 113.591 113.591 113.719 -0.128 RESID 592 (S): HA 4.298 4.298 4.325 -0.027 RESID 592 (S): C 174.886 174.886 174.872 0.014 RESID 592 (S): CA 58.939 58.939 59.180 -0.241 RESID 592 (S): CB 63.738 63.738 63.630 0.107 RESID 592 (S): H 7.957 7.957 7.860 0.097 N HA C CA CB H RESID 432 (V): -3.562 -0.089 -1.214 -1.911 0.052 -0.431 RESID 433 (Q): 4.584 ----- ----- ----- 0.934 0.008 RESID 435 (S): ----- -0.075 2.953 -0.696 0.020 ----- RESID 436 (E): 0.073 0.009 0.525 -0.144 0.663 0.281 RESID 437 (L): -0.483 -0.095 ----- -0.141 1.322 -0.046 RESID 440 (R): ----- -0.742 -1.885 0.817 -0.074 ----- RESID 441 (Q): -0.064 -0.440 -0.345 0.038 -0.607 -0.703 RESID 442 (A): -3.374 0.082 1.900 -0.561 0.495 0.142 RESID 443 (I): 6.016 -0.218 -0.117 1.383 -0.015 0.335 RESID 444 (F): -1.054 0.166 0.122 -2.588 -0.891 0.551 RESID 445 (E): -1.796 -0.135 -0.094 -0.456 0.047 -0.405 RESID 446 (T): 1.388 -0.062 -0.636 0.565 -0.479 0.380 RESID 447 (L): -0.004 -0.052 0.486 0.831 1.230 1.023 RESID 448 (V): -10.202 0.287 -0.028 -1.545 -1.096 0.118 RESID 449 (A): 2.278 0.225 1.353 -0.241 0.311 -0.015 RESID 450 (K): -0.272 0.079 0.961 -1.016 -0.817 0.631 RESID 451 (G): -0.150 ----- -2.199 0.489 ----- 0.038 RESID 452 (R): 0.475 0.108 1.160 0.859 -0.024 -0.016 RESID 453 (E): 1.443 -0.148 -0.105 0.541 0.501 0.356 RESID 454 (L): 0.142 0.045 -0.536 -0.065 0.607 -0.227 RESID 455 (L): -2.034 -0.016 0.168 -0.823 1.383 -0.997 RESID 456 (A): 6.784 0.184 -0.180 0.309 -0.004 0.964 RESID 457 (C): -5.338 1.227 -1.564 -3.066 0.311 -0.753 RESID 458 (D): -1.585 0.003 0.158 3.194 0.005 -1.282 RESID 459 (R): 0.208 0.742 0.584 0.159 1.364 0.391 RESID 460 (V): 4.351 0.952 0.893 -0.737 -0.984 0.347 RESID 461 (I): -3.916 0.483 1.171 -0.601 0.498 0.658 RESID 462 (V): -7.987 0.175 -0.719 0.185 0.859 -1.575 RESID 463 (Y): 6.788 -0.563 0.613 0.128 0.114 0.648 RESID 464 (A): 4.594 0.014 0.721 0.841 0.348 0.492 RESID 465 (F): -3.115 -0.394 0.556 -1.457 3.247 -0.708 RESID 466 (D): -2.804 0.273 1.105 -1.657 -0.381 0.201 RESID 467 (D): -1.630 -0.284 1.213 1.385 0.093 -0.263 RESID 468 (N): 0.001 0.205 -0.699 0.717 0.857 0.416 RESID 469 (Y): -2.145 -0.646 -0.631 2.076 -1.213 0.713 RESID 470 (V): 1.774 -0.537 ----- 3.318 -3.127 0.797 RESID 474 (V): ----- 0.683 -0.079 -3.063 0.482 ----- RESID 475 (A): 1.528 -0.213 -0.110 0.882 1.200 0.039 RESID 476 (E): -1.464 0.447 -1.144 0.027 1.761 0.357 RESID 477 (S): -1.496 -0.067 0.929 -0.682 -0.578 0.050 RESID 478 (V): 5.233 0.799 -1.735 -0.364 1.646 0.675 RESID 479 (A): -0.724 0.021 -0.715 -0.097 0.466 0.400 RESID 480 (E): 0.026 -0.160 -0.352 -0.309 0.265 -0.070 RESID 481 (G): 1.047 ----- -0.307 0.381 ----- -0.103 RESID 482 (W): -3.200 0.182 ----- -0.705 0.037 -0.130 RESID 484 (Q): ----- ----- ----- ----- -0.089 ----- RESID 485 (A): ----- -0.238 1.954 1.322 -0.266 ----- RESID 486 (R): -3.110 0.029 -0.876 -0.463 0.408 1.255 RESID 487 (D): -0.829 0.133 -0.315 -0.280 0.127 -0.306 RESID 488 (Q): -1.652 -0.048 -0.794 -0.095 0.874 -0.691 RESID 489 (V): -0.542 0.070 -0.057 1.444 -1.409 -0.167 RESID 490 (I): 2.605 0.006 ----- ----- ----- -0.245 RESID 491 (E): ----- 0.138 -2.141 -2.666 0.749 ----- RESID 492 (D): -4.028 -0.012 ----- 0.074 3.002 -1.240 RESID 493 (P): ----- ----- 2.424 0.753 -1.555 ----- RESID 494 (C): 8.757 ----- ----- ----- ----- -0.002 RESID 495 (F): ----- ----- ----- ----- -2.208 ----- RESID 500 (V): ----- ----- -0.437 ----- ----- ----- RESID 501 (E): -0.638 ----- 0.050 ----- ----- -0.012 RESID 502 (A): -0.589 0.265 2.018 0.604 0.487 0.201 RESID 503 (Y): -0.447 0.124 -0.211 2.983 0.997 0.267 RESID 504 (R): 2.182 -0.279 0.290 1.317 0.247 0.951 RESID 505 (Q): -2.547 -0.216 -0.073 0.384 -0.644 -0.061 RESID 506 (G): -2.577 ----- 0.418 0.495 ----- -0.179 RESID 507 (R): 3.164 -0.435 -3.212 1.900 -1.199 0.359 RESID 508 (I): 1.055 0.377 2.574 -0.162 2.906 -0.549 RESID 509 (Q): -0.368 -0.021 -1.105 -0.792 -0.525 0.457 RESID 510 (A): 2.047 0.120 -1.033 -0.023 -1.282 0.311 RESID 511 (T): 0.903 -0.255 -0.761 0.124 -0.042 1.256 RESID 512 (T): 14.564 0.588 -0.811 -0.769 0.121 0.200 RESID 513 (D): -3.609 0.100 3.725 -1.555 0.410 -0.493 RESID 514 (I): 1.948 -0.324 -0.746 1.209 0.079 0.751 RESID 515 (F): -0.004 0.146 0.114 -0.563 -1.040 -0.563 RESID 516 (K): 1.458 0.279 0.177 -0.659 1.917 -0.113 RESID 517 (A): 0.192 0.047 ----- 0.520 0.271 0.006 RESID 518 (G): ----- ----- 1.060 1.405 ----- ----- RESID 519 (L): 1.161 0.235 -0.648 -1.183 -0.651 0.662 RESID 520 (T): 4.926 0.422 ----- -1.355 3.516 0.777 RESID 522 (C): ----- -0.034 1.539 -0.229 5.589 ----- RESID 523 (H): 5.342 0.029 1.992 -0.328 3.097 -0.567 RESID 524 (L): -0.149 -0.121 1.523 -0.158 0.306 -0.243 RESID 525 (N): -0.943 0.085 -0.247 -0.621 0.352 0.331 RESID 526 (Q): -0.373 -0.343 -1.255 0.390 -0.045 -0.295 RESID 527 (L): -4.114 -0.379 0.986 -0.409 1.009 -1.320 RESID 528 (R): 0.319 -0.139 ----- 1.739 0.974 0.062 RESID 529 (P): ----- 0.112 -0.891 0.585 -0.197 ----- RESID 530 (L): -2.863 -0.024 0.088 -1.367 0.454 -1.147 RESID 531 (K): 1.361 -0.047 -2.180 -0.142 -1.612 0.659 RESID 532 (V): 0.781 -1.348 -0.867 3.683 1.262 -0.940 RESID 533 (R): -4.566 0.089 -2.033 -1.887 -0.941 0.541 RESID 534 (A): 3.776 0.024 1.349 0.485 2.313 1.060 RESID 535 (N): 0.984 0.588 -1.886 -0.796 1.845 0.291 RESID 536 (L): 5.298 0.772 -0.622 0.337 -2.759 1.765 RESID 537 (V): 1.292 -0.412 0.423 1.084 -0.745 0.921 RESID 538 (V): 2.142 0.444 ----- -1.113 -0.336 0.786 RESID 539 (P): ----- 0.226 0.187 0.059 1.787 ----- RESID 540 (M): -5.339 -0.424 -0.091 0.609 -0.981 0.368 RESID 541 (V): -0.103 0.030 -0.478 -0.345 -0.169 0.040 RESID 542 (I): -0.312 -0.067 0.796 0.205 0.438 -0.718 RESID 543 (D): 2.532 -0.145 ----- 0.464 0.224 0.741 RESID 544 (D): ----- -0.028 -0.428 -0.079 0.562 ----- RESID 545 (Q): 0.813 ----- ----- -1.024 ----- -0.038 RESID 546 (L): ----- ----- -1.075 ----- ----- ----- RESID 547 (F): 2.568 0.015 1.401 1.214 -1.826 0.890 RESID 548 (G): -1.475 ----- -1.989 0.626 ----- 0.441 RESID 549 (L): 0.126 0.015 -1.451 -1.646 -2.009 1.513 RESID 550 (L): 4.489 0.193 -1.473 -0.480 0.383 1.004 RESID 551 (I): 3.379 0.005 -0.706 0.476 1.077 0.592 RESID 552 (A): 1.231 0.521 0.154 -1.059 2.728 1.684 RESID 553 (H): -6.902 0.957 2.633 -2.381 4.637 0.977 RESID 554 (Q): -0.807 0.177 -0.794 0.689 1.039 -0.290 RESID 555 (A): 7.612 0.301 0.332 -0.431 1.488 3.056 RESID 556 (S): -0.289 -0.317 1.649 1.856 -0.559 -0.026 RESID 557 (E): 1.077 ----- ----- -0.325 0.099 -0.424 RESID 558 (P): ----- -0.194 -0.762 -0.162 0.725 ----- RESID 559 (R): -0.700 -0.437 -3.450 1.640 1.475 -0.029 RESID 560 (Q): 3.265 0.736 0.760 -0.950 -0.781 0.094 RESID 561 (W): 6.098 0.083 0.426 -0.461 -0.787 0.808 RESID 562 (Q): 3.473 -0.066 0.006 -0.367 0.602 1.248 RESID 563 (E): -0.657 -0.085 0.744 0.906 -0.218 0.161 RESID 564 (I): -2.311 0.222 -0.502 -0.207 1.374 0.270 RESID 565 (E): 0.615 -0.144 -1.309 -0.907 0.449 -0.822 RESID 566 (I): -0.950 -0.450 0.740 2.346 1.704 -0.626 RESID 567 (D): 0.263 -0.017 0.208 0.241 0.313 0.673 RESID 568 (Q): -0.989 -0.133 0.517 0.820 0.521 0.140 RESID 569 (F): 3.633 0.099 0.154 0.406 1.275 0.506 RESID 570 (S): -1.804 0.224 0.513 -0.491 0.134 0.239 RESID 571 (E): 1.476 0.187 0.198 0.256 -0.333 0.438 RESID 572 (L): 2.251 0.068 0.018 0.123 -0.321 0.158 RESID 573 (A): 0.303 -0.189 0.623 0.838 1.123 0.252 RESID 574 (S): 2.966 0.226 0.780 0.991 -0.504 0.514 RESID 575 (T): 2.477 0.083 -0.087 0.252 -0.010 0.593 RESID 576 (G): -1.507 ----- -1.445 0.433 ----- 0.744 RESID 577 (S): 0.108 -0.121 ----- 1.903 ----- 1.083 RESID 578 (L): ----- -0.246 0.639 0.253 0.377 ----- RESID 579 (V): 3.557 ----- ----- ----- -0.980 1.520 RESID 584 (H): ----- 0.104 -0.226 -1.346 0.223 ----- RESID 585 (F): 1.027 0.087 0.817 -1.195 -0.061 0.161 RESID 586 (L): -0.921 0.003 -0.114 -0.830 0.282 -0.443 RESID 587 (E): 2.190 0.100 -1.068 -1.013 0.914 -0.424 RESID 588 (Q): 0.263 0.046 -1.452 -1.050 0.749 0.561 RESID 589 (T): -0.149 0.121 -1.297 -1.599 1.000 -0.627 RESID 590 (I): 0.915 0.140 -0.527 -1.368 0.580 0.072 RESID 591 (A): 2.660 0.102 -0.240 -0.835 0.014 0.348 RESID 592 (S): -0.128 -0.027 0.014 -0.241 0.107 0.097 DATA CS_STAT_INFO N RMS: 3.290 ppm Count: 127 Average Difference: -0.462 +/- 3.270 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 139 Average Difference: -0.040 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 128 Average Difference: 0.034 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 137 Average Difference: 0.010 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 133 Average Difference: -0.341 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 127 Average Difference: -0.201 +/- 0.682 ppm