For BMRB entry 25975: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.426 -0.527 RESID 401 (I): C 171.766 171.766 174.790 -3.024 RESID 401 (I): CA 60.690 60.690 60.672 0.018 RESID 401 (I): CB 38.966 38.966 41.536 -2.570 RESID 402 (L): N 126.710 126.710 116.743 9.967 RESID 402 (L): HA 4.481 4.481 4.658 -0.177 RESID 402 (L): C 176.274 176.274 175.003 1.271 RESID 402 (L): CA 55.116 55.116 53.561 1.555 RESID 402 (L): CB 42.739 42.739 45.077 -2.337 RESID 402 (L): H 8.534 8.534 7.805 0.729 RESID 403 (L): N 125.297 125.297 116.592 8.705 RESID 403 (L): HA 4.416 4.416 4.206 0.210 RESID 403 (L): C 177.291 177.291 175.764 1.527 RESID 403 (L): CA 55.240 55.240 55.432 -0.192 RESID 403 (L): CB 42.533 42.533 41.969 0.564 RESID 403 (L): H 8.549 8.549 8.065 0.484 RESID 404 (V): N 121.507 121.507 118.750 2.757 RESID 404 (V): HA 4.133 4.133 4.222 -0.089 RESID 404 (V): C 176.497 176.497 176.182 0.315 RESID 404 (V): CA 62.923 62.923 63.460 -0.537 RESID 404 (V): CB 32.845 32.845 33.209 -0.364 RESID 404 (V): H 8.245 8.245 9.066 -0.821 RESID 405 (S): N 118.255 118.255 117.747 0.508 RESID 405 (S): HA 4.461 4.461 4.617 -0.156 RESID 405 (S): C 175.239 175.239 173.055 2.184 RESID 405 (S): CA 58.912 58.912 57.624 1.288 RESID 405 (S): CB 63.797 63.797 63.375 0.422 RESID 405 (S): H 8.364 8.364 7.990 0.374 RESID 406 (E): N 122.679 122.679 126.792 -4.113 RESID 406 (E): HA 4.337 4.337 4.695 -0.358 RESID 406 (E): C 176.278 176.278 175.754 0.524 RESID 406 (E): CA 56.211 56.211 55.991 0.220 RESID 406 (E): CB 30.577 30.577 29.192 1.385 RESID 406 (E): H 8.373 8.373 8.765 -0.392 RESID 407 (M): N 122.781 122.781 119.783 2.998 RESID 407 (M): C 176.304 176.304 175.329 0.975 RESID 407 (M): CA 56.496 56.496 54.498 1.998 RESID 407 (M): CB 32.794 32.794 33.211 -0.417 RESID 407 (M): H 8.413 8.413 8.660 -0.247 RESID 408 (E): N 123.670 123.670 121.439 2.231 RESID 408 (E): C 175.311 175.311 175.756 -0.445 RESID 408 (E): CA 56.228 56.228 55.850 0.378 RESID 408 (E): CB 33.082 33.082 31.015 2.067 RESID 408 (E): H 8.323 8.323 8.314 0.009 RESID 409 (E): N 122.724 122.724 122.959 -0.235 RESID 409 (E): HA 4.155 4.155 4.334 -0.179 RESID 409 (E): C 177.262 177.262 175.865 1.397 RESID 409 (E): CA 56.593 56.593 55.452 1.141 RESID 409 (E): CB 30.282 30.282 30.430 -0.148 RESID 409 (E): H 8.471 8.471 8.465 0.006 RESID 410 (L): N 121.404 121.404 125.001 -3.597 RESID 410 (L): HA 4.249 4.249 4.392 -0.143 RESID 410 (L): C 177.925 177.925 176.678 1.247 RESID 410 (L): CA 56.119 56.119 54.886 1.233 RESID 410 (L): CB 42.249 42.249 42.993 -0.744 RESID 410 (L): H 8.100 8.100 8.320 -0.220 RESID 411 (K): N 119.826 119.826 116.702 3.124 RESID 411 (K): HA 4.227 4.227 3.827 0.400 RESID 411 (K): C 176.632 176.632 175.169 1.463 RESID 411 (K): CA 56.971 56.971 56.658 0.313 RESID 411 (K): CB 32.728 32.728 30.561 2.167 RESID 411 (K): H 7.962 7.962 8.182 -0.220 RESID 412 (A): N 122.563 122.563 124.195 -1.632 RESID 412 (A): HA 4.310 4.310 4.461 -0.151 RESID 412 (A): C 177.179 177.179 176.605 0.574 RESID 412 (A): CA 52.622 52.622 52.643 -0.021 RESID 412 (A): CB 19.242 19.242 20.719 -1.477 RESID 412 (A): H 7.977 7.977 8.654 -0.677 RESID 413 (N): N 118.010 118.010 117.185 0.825 RESID 413 (N): HA 4.977 4.977 5.227 -0.250 RESID 413 (N): C 173.661 173.661 173.166 0.495 RESID 413 (N): CA 51.441 51.441 50.177 1.264 RESID 413 (N): CB 39.319 39.319 39.587 -0.268 RESID 413 (N): H 8.158 8.158 8.048 0.110 RESID 414 (P): HA 4.463 4.463 4.277 0.186 RESID 414 (P): C 177.000 177.000 177.530 -0.530 RESID 414 (P): CA 63.826 63.826 64.593 -0.767 RESID 414 (P): CB 32.296 32.296 32.319 -0.023 RESID 415 (N): N 117.466 117.466 117.954 -0.488 RESID 415 (N): HA 4.766 4.766 4.485 0.281 RESID 415 (N): C 174.947 174.947 175.384 -0.437 RESID 415 (N): CA 53.594 53.594 54.919 -1.325 RESID 415 (N): CB 38.968 38.968 38.820 0.148 RESID 415 (N): H 8.493 8.493 8.385 0.108 RESID 416 (R): N 121.674 121.674 118.961 2.713 RESID 416 (R): C 176.283 176.283 175.212 1.071 RESID 416 (R): H 8.380 8.380 7.744 0.636 RESID 417 (R): CA 56.858 56.858 56.390 0.468 RESID 418 (A): N 121.563 121.563 119.246 2.317 RESID 418 (A): HA 5.141 5.141 4.325 0.816 RESID 418 (A): C 176.129 176.129 174.761 1.368 RESID 418 (A): CA 52.411 52.411 51.988 0.423 RESID 418 (A): CB 20.792 20.792 19.180 1.612 RESID 418 (A): H 7.802 7.802 7.445 0.357 RESID 419 (V): N 112.963 112.963 115.051 -2.088 RESID 419 (V): HA 4.578 4.578 4.961 -0.383 RESID 419 (V): C 174.798 174.798 173.666 1.132 RESID 419 (V): CA 59.040 59.040 59.020 0.020 RESID 419 (V): CB 36.746 36.746 34.920 1.826 RESID 419 (V): H 8.094 8.094 7.630 0.464 RESID 420 (G): N 108.327 108.327 106.174 2.153 RESID 420 (G): C 172.607 172.607 172.053 0.554 RESID 420 (G): CA 47.293 47.293 44.294 2.999 RESID 420 (G): H 6.735 6.735 8.094 -1.359 RESID 421 (T): N 115.084 115.084 113.790 1.294 RESID 421 (T): HA 5.538 5.538 5.508 0.030 RESID 421 (T): C 173.094 173.094 175.047 -1.953 RESID 421 (T): CA 60.284 60.284 59.798 0.486 RESID 421 (T): CB 72.626 72.626 71.289 1.337 RESID 421 (T): H 8.493 8.493 8.136 0.357 RESID 422 (V): N 123.561 123.561 123.046 0.515 RESID 422 (V): HA 4.289 4.289 4.201 0.088 RESID 422 (V): C 176.668 176.668 176.907 -0.239 RESID 422 (V): CA 62.373 62.373 62.159 0.214 RESID 422 (V): CB 32.604 32.604 32.150 0.454 RESID 422 (V): H 8.909 8.909 8.401 0.508 RESID 423 (I): N 129.529 129.529 123.779 5.750 RESID 423 (I): HA 4.191 4.191 4.302 -0.111 RESID 423 (I): C 175.489 175.489 175.983 -0.494 RESID 423 (I): CA 62.701 62.701 62.663 0.038 RESID 423 (I): CB 38.543 38.543 39.039 -0.496 RESID 423 (I): H 9.484 9.484 8.847 0.637 RESID 424 (E): N 115.134 115.134 118.253 -3.119 RESID 424 (E): HA 4.577 4.577 4.589 -0.012 RESID 424 (E): C 172.808 172.808 173.870 -1.062 RESID 424 (E): CA 55.145 55.145 55.573 -0.428 RESID 424 (E): CB 32.739 32.739 33.172 -0.433 RESID 424 (E): H 7.507 7.507 7.949 -0.442 RESID 425 (A): N 123.872 123.872 124.279 -0.407 RESID 425 (A): HA 5.054 5.054 4.953 0.101 RESID 425 (A): C 174.981 174.981 175.765 -0.784 RESID 425 (A): CA 52.580 52.580 51.229 1.351 RESID 425 (A): CB 23.205 23.205 22.011 1.194 RESID 425 (A): H 8.786 8.786 8.263 0.523 RESID 426 (K): N 116.507 116.507 122.382 -5.875 RESID 426 (K): HA 4.642 4.642 4.715 -0.073 RESID 426 (K): C 172.964 172.964 173.838 -0.874 RESID 426 (K): CA 55.610 55.610 55.084 0.526 RESID 426 (K): CB 35.341 35.341 35.571 -0.230 RESID 426 (K): H 8.811 8.811 8.826 -0.015 RESID 427 (L): N 121.403 121.403 117.025 4.378 RESID 427 (L): HA 4.336 4.336 4.741 -0.405 RESID 427 (L): C 175.174 175.174 175.539 -0.365 RESID 427 (L): CA 54.409 54.409 53.785 0.625 RESID 427 (L): CB 42.304 42.304 43.589 -1.285 RESID 427 (L): H 8.679 8.679 8.330 0.349 RESID 428 (D): N 129.184 129.184 122.612 6.572 RESID 428 (D): HA 4.869 4.869 4.870 -0.001 RESID 428 (D): C 176.706 176.706 176.665 0.041 RESID 428 (D): CA 53.081 53.081 52.904 0.177 RESID 428 (D): CB 44.915 44.915 43.591 1.324 RESID 428 (D): H 7.866 7.866 8.501 -0.635 RESID 429 (K): N 128.220 128.220 126.568 1.652 RESID 429 (K): HA 3.934 3.934 4.133 -0.199 RESID 429 (K): C 177.139 177.139 176.506 0.633 RESID 429 (K): CA 59.722 59.722 57.722 2.000 RESID 429 (K): CB 32.136 32.136 31.515 0.621 RESID 429 (K): H 9.075 9.075 8.850 0.225 RESID 430 (G): N 106.130 106.130 108.068 -1.938 RESID 430 (G): C 175.537 175.537 175.719 -0.182 RESID 430 (G): CA 45.719 45.719 45.250 0.469 RESID 430 (G): H 8.404 8.404 8.763 -0.359 RESID 431 (R): N 118.497 118.497 121.161 -2.664 RESID 431 (R): HA 4.473 4.473 4.407 0.066 RESID 431 (R): C 176.815 176.815 176.505 0.310 RESID 431 (R): CA 56.791 56.791 56.839 -0.048 RESID 431 (R): CB 32.896 32.896 31.063 1.833 RESID 431 (R): H 8.565 8.565 9.072 -0.507 RESID 432 (G): N 110.434 110.434 106.494 3.940 RESID 432 (G): C 171.330 171.330 171.697 -0.367 RESID 432 (G): CA 44.341 44.341 44.215 0.126 RESID 432 (G): H 8.430 8.430 7.781 0.649 RESID 433 (P): HA 4.473 4.473 4.497 -0.024 RESID 433 (P): C 176.837 176.837 176.135 0.702 RESID 433 (P): CA 64.075 64.075 63.432 0.643 RESID 433 (P): CB 32.588 32.588 31.145 1.443 RESID 434 (V): N 125.536 125.536 118.984 6.552 RESID 434 (V): HA 4.847 4.847 5.307 -0.460 RESID 434 (V): C 174.210 174.210 174.003 0.207 RESID 434 (V): CA 60.942 60.942 58.653 2.289 RESID 434 (V): CB 35.629 35.629 35.526 0.103 RESID 434 (V): H 9.393 9.393 8.730 0.663 RESID 435 (A): N 122.274 122.274 126.254 -3.980 RESID 435 (A): HA 5.141 5.141 5.049 0.092 RESID 435 (A): C 175.185 175.185 176.099 -0.914 RESID 435 (A): CA 50.583 50.583 50.702 -0.118 RESID 435 (A): CB 23.358 23.358 22.001 1.357 RESID 435 (A): H 7.862 7.862 8.766 -0.904 RESID 436 (T): N 120.389 120.389 122.830 -2.441 RESID 436 (T): HA 5.075 5.075 4.816 0.259 RESID 436 (T): C 173.384 173.384 174.115 -0.731 RESID 436 (T): CA 62.266 62.266 62.902 -0.636 RESID 436 (T): CB 68.601 68.601 68.701 -0.100 RESID 436 (T): H 9.300 9.300 8.714 0.586 RESID 437 (L): N 129.246 129.246 123.569 5.677 RESID 437 (L): HA 4.963 4.963 5.000 -0.037 RESID 437 (L): C 174.427 174.427 174.131 0.296 RESID 437 (L): CA 53.254 53.254 53.268 -0.014 RESID 437 (L): CB 43.704 43.704 44.991 -1.287 RESID 437 (L): H 9.741 9.741 9.203 0.538 RESID 438 (L): N 121.565 121.565 121.609 -0.044 RESID 438 (L): HA 4.498 4.498 4.874 -0.376 RESID 438 (L): C 176.449 176.449 175.206 1.243 RESID 438 (L): CA 53.668 53.668 53.227 0.441 RESID 438 (L): CB 44.206 44.206 43.458 0.749 RESID 438 (L): H 9.071 9.071 8.351 0.720 RESID 439 (V): N 129.389 129.389 126.878 2.511 RESID 439 (V): HA 3.884 3.884 4.391 -0.507 RESID 439 (V): C 176.014 176.014 174.726 1.288 RESID 439 (V): CA 64.536 64.536 63.260 1.276 RESID 439 (V): CB 31.478 31.478 33.364 -1.886 RESID 439 (V): H 8.876 8.876 8.001 0.875 RESID 440 (Q): N 127.140 127.140 128.621 -1.481 RESID 440 (Q): HA 4.563 4.563 4.339 0.224 RESID 440 (Q): C 175.808 175.808 175.444 0.364 RESID 440 (Q): CA 56.943 56.943 56.898 0.045 RESID 440 (Q): CB 30.785 30.785 29.256 1.528 RESID 440 (Q): H 9.668 9.668 8.668 1.000 RESID 441 (A): N 121.269 121.269 120.297 0.972 RESID 441 (A): HA 4.457 4.457 4.140 0.317 RESID 441 (A): C 175.327 175.327 177.197 -1.870 RESID 441 (A): CA 52.156 52.156 53.389 -1.233 RESID 441 (A): CB 22.033 22.033 18.738 3.295 RESID 441 (A): H 7.953 7.953 8.106 -0.153 RESID 442 (G): N 107.036 107.036 105.363 1.673 RESID 442 (G): C 171.699 171.699 172.908 -1.209 RESID 442 (G): CA 44.880 44.880 45.157 -0.278 RESID 442 (G): H 8.432 8.432 7.841 0.591 RESID 443 (T): N 110.749 110.749 117.397 -6.648 RESID 443 (T): HA 5.415 5.415 4.692 0.723 RESID 443 (T): C 173.088 173.088 173.116 -0.028 RESID 443 (T): CA 61.276 61.276 61.629 -0.353 RESID 443 (T): CB 72.206 72.206 71.402 0.804 RESID 443 (T): H 7.749 7.749 8.144 -0.395 RESID 444 (L): N 130.790 130.790 126.823 3.967 RESID 444 (L): HA 4.547 4.547 4.680 -0.133 RESID 444 (L): C 174.350 174.350 174.208 0.142 RESID 444 (L): CA 53.849 53.849 53.853 -0.004 RESID 444 (L): CB 46.043 46.043 44.519 1.524 RESID 444 (L): H 9.181 9.181 8.845 0.336 RESID 445 (K): N 125.446 125.446 124.903 0.543 RESID 445 (K): HA 5.111 5.111 5.052 0.059 RESID 445 (K): C 176.354 176.354 175.524 0.830 RESID 445 (K): CA 55.145 55.145 53.889 1.256 RESID 445 (K): CB 35.861 35.861 37.273 -1.412 RESID 445 (K): H 9.093 9.093 9.144 -0.051 RESID 446 (V): N 119.855 119.855 119.569 0.286 RESID 446 (V): HA 3.399 3.399 3.914 -0.515 RESID 446 (V): C 176.855 176.855 175.762 1.093 RESID 446 (V): CA 65.721 65.721 63.531 2.190 RESID 446 (V): CB 31.829 31.829 31.345 0.484 RESID 446 (V): H 7.610 7.610 8.510 -0.900 RESID 447 (G): N 116.956 116.956 114.552 2.404 RESID 447 (G): C 174.492 174.492 174.383 0.109 RESID 447 (G): CA 44.692 44.692 44.851 -0.159 RESID 447 (G): H 9.215 9.215 8.765 0.450 RESID 448 (D): N 123.061 123.061 123.679 -0.618 RESID 448 (D): HA 4.990 4.990 4.976 0.014 RESID 448 (D): C 174.800 174.800 174.822 -0.022 RESID 448 (D): CA 53.729 53.729 53.589 0.140 RESID 448 (D): CB 40.529 40.529 41.492 -0.964 RESID 448 (D): H 8.114 8.114 7.638 0.476 RESID 449 (P): HA 5.053 5.053 5.160 -0.107 RESID 449 (P): C 175.965 175.965 176.161 -0.196 RESID 449 (P): CA 62.189 62.189 62.242 -0.053 RESID 449 (P): CB 31.562 31.562 31.427 0.136 RESID 450 (I): N 119.436 119.436 122.081 -2.645 RESID 450 (I): HA 5.297 5.297 4.609 0.688 RESID 450 (I): C 173.654 173.654 174.841 -1.187 RESID 450 (I): CA 59.550 59.550 59.051 0.499 RESID 450 (I): CB 43.329 43.329 40.724 2.605 RESID 450 (I): H 8.655 8.655 8.864 -0.209 RESID 451 (V): N 124.081 124.081 125.627 -1.546 RESID 451 (V): HA 4.667 4.667 4.775 -0.108 RESID 451 (V): C 175.310 175.310 175.151 0.159 RESID 451 (V): CA 61.888 61.888 61.243 0.645 RESID 451 (V): CB 34.196 34.196 32.354 1.842 RESID 451 (V): H 8.634 8.634 8.083 0.551 RESID 452 (V): N 124.711 124.711 127.542 -2.831 RESID 452 (V): HA 4.892 4.892 4.583 0.309 RESID 452 (V): C 174.357 174.357 176.420 -2.063 RESID 452 (V): CA 59.552 59.552 60.960 -1.408 RESID 452 (V): CB 33.000 33.000 32.120 0.880 RESID 452 (V): H 8.188 8.188 9.074 -0.886 RESID 453 (G): N 115.346 115.346 118.092 -2.746 RESID 453 (G): C 175.882 175.882 173.799 2.083 RESID 453 (G): CA 47.190 47.190 47.022 0.168 RESID 453 (G): H 8.624 8.624 9.314 -0.690 RESID 454 (T): N 118.350 118.350 118.560 -0.210 RESID 454 (T): HA 4.542 4.542 4.611 -0.069 RESID 454 (T): C 174.449 174.449 174.255 0.194 RESID 454 (T): CA 61.494 61.494 60.587 0.908 RESID 454 (T): CB 69.003 69.003 69.631 -0.628 RESID 454 (T): H 9.178 9.178 8.107 1.071 RESID 455 (T): N 118.515 118.515 120.081 -1.566 RESID 455 (T): HA 5.069 5.069 4.699 0.370 RESID 455 (T): C 172.905 172.905 172.528 0.377 RESID 455 (T): CA 60.249 60.249 61.579 -1.330 RESID 455 (T): CB 70.321 70.321 70.900 -0.579 RESID 455 (T): H 8.861 8.861 7.916 0.945 RESID 456 (Y): N 118.020 118.020 122.231 -4.211 RESID 456 (Y): HA 5.469 5.469 5.799 -0.330 RESID 456 (Y): C 173.540 173.540 174.260 -0.720 RESID 456 (Y): CA 56.060 56.060 54.940 1.120 RESID 456 (Y): CB 40.429 40.429 41.316 -0.887 RESID 456 (Y): H 8.963 8.963 8.262 0.701 RESID 457 (G): N 105.066 105.066 109.291 -4.225 RESID 457 (G): C 171.432 171.432 172.040 -0.608 RESID 457 (G): CA 45.962 45.962 45.017 0.945 RESID 457 (G): H 8.628 8.628 8.990 -0.362 RESID 458 (R): N 122.757 122.757 119.964 2.793 RESID 458 (R): HA 5.177 5.177 5.528 -0.351 RESID 458 (R): C 175.536 175.536 175.351 0.185 RESID 458 (R): CA 54.985 54.985 54.659 0.326 RESID 458 (R): CB 32.991 32.991 34.565 -1.574 RESID 458 (R): H 7.718 7.718 8.529 -0.811 RESID 459 (V): N 122.971 122.971 127.692 -4.721 RESID 459 (V): HA 3.794 3.794 4.359 -0.565 RESID 459 (V): C 177.039 177.039 176.576 0.463 RESID 459 (V): CA 64.846 64.846 64.346 0.500 RESID 459 (V): CB 31.687 31.687 31.232 0.455 RESID 459 (V): H 8.537 8.537 8.792 -0.255 RESID 460 (R): N 132.495 132.495 130.162 2.333 RESID 460 (R): HA 4.406 4.406 4.412 -0.006 RESID 460 (R): C 175.346 175.346 175.423 -0.077 RESID 460 (R): CA 57.357 57.357 57.240 0.117 RESID 460 (R): CB 30.860 30.860 31.626 -0.766 RESID 460 (R): H 8.795 8.795 8.554 0.241 RESID 461 (A): N 119.625 119.625 118.183 1.442 RESID 461 (A): HA 4.442 4.442 4.548 -0.106 RESID 461 (A): C 174.955 174.955 175.419 -0.464 RESID 461 (A): CA 51.575 51.575 50.908 0.666 RESID 461 (A): CB 21.596 21.596 21.595 0.001 RESID 461 (A): H 7.486 7.486 8.476 -0.990 RESID 462 (M): N 118.846 118.846 122.264 -3.418 RESID 462 (M): HA 5.278 5.278 4.951 0.327 RESID 462 (M): C 174.393 174.393 174.323 0.070 RESID 462 (M): CA 55.208 55.208 53.922 1.286 RESID 462 (M): CB 37.847 37.847 35.705 2.142 RESID 462 (M): H 8.608 8.608 8.680 -0.072 RESID 463 (V): N 121.950 121.950 128.091 -6.141 RESID 463 (V): HA 4.975 4.975 4.986 -0.011 RESID 463 (V): C 175.852 175.852 174.848 1.004 RESID 463 (V): CA 60.262 60.262 59.696 0.566 RESID 463 (V): CB 35.492 35.492 33.774 1.718 RESID 463 (V): H 8.768 8.768 8.727 0.041 RESID 464 (N): N 123.438 123.438 125.990 -2.552 RESID 464 (N): HA 5.032 5.032 5.062 -0.030 RESID 464 (N): C 176.659 176.659 176.330 0.329 RESID 464 (N): CA 51.436 51.436 51.937 -0.501 RESID 464 (N): CB 39.095 39.095 40.065 -0.970 RESID 464 (N): H 8.765 8.765 8.592 0.173 RESID 465 (D): N 117.873 117.873 119.369 -1.496 RESID 465 (D): HA 4.395 4.395 4.396 -0.001 RESID 465 (D): C 177.198 177.198 177.404 -0.206 RESID 465 (D): CA 56.335 56.335 56.779 -0.444 RESID 465 (D): CB 39.901 39.901 40.703 -0.802 RESID 465 (D): H 9.043 9.043 8.479 0.564 RESID 466 (S): N 114.151 114.151 111.692 2.459 RESID 466 (S): HA 4.703 4.703 4.540 0.163 RESID 466 (S): C 174.942 174.942 175.135 -0.193 RESID 466 (S): CA 58.281 58.281 58.831 -0.550 RESID 466 (S): CB 63.943 63.943 64.454 -0.511 RESID 466 (S): H 7.811 7.811 8.749 -0.938 RESID 467 (G): N 109.342 109.342 109.178 0.164 RESID 467 (G): C 174.075 174.075 173.205 0.870 RESID 467 (G): CA 45.700 45.700 45.395 0.305 RESID 467 (G): H 8.317 8.317 7.968 0.348 RESID 468 (R): N 120.971 120.971 119.000 1.971 RESID 468 (R): HA 4.461 4.461 4.505 -0.044 RESID 468 (R): C 175.624 175.624 175.164 0.460 RESID 468 (R): CA 55.003 55.003 54.578 0.425 RESID 468 (R): CB 31.231 31.231 31.301 -0.070 RESID 468 (R): H 7.861 7.861 7.910 -0.049 RESID 469 (R): N 123.800 123.800 126.589 -2.789 RESID 469 (R): HA 4.861 4.861 5.062 -0.201 RESID 469 (R): C 177.027 177.027 175.953 1.074 RESID 469 (R): CA 56.566 56.566 56.396 0.170 RESID 469 (R): CB 30.274 30.274 30.349 -0.074 RESID 469 (R): H 8.631 8.631 8.661 -0.030 RESID 470 (V): N 117.176 117.176 121.490 -4.314 RESID 470 (V): HA 4.772 4.772 4.682 0.090 RESID 470 (V): C 175.117 175.117 174.412 0.705 RESID 470 (V): CA 59.521 59.521 59.613 -0.092 RESID 470 (V): CB 35.763 35.763 35.612 0.151 RESID 470 (V): H 8.283 8.283 8.768 -0.485 RESID 471 (K): N 118.230 118.230 119.549 -1.319 RESID 471 (K): HA 4.541 4.541 4.425 0.116 RESID 471 (K): C 176.123 176.123 175.427 0.696 RESID 471 (K): CA 56.730 56.730 57.610 -0.880 RESID 471 (K): CB 34.015 34.015 33.824 0.191 RESID 471 (K): H 8.757 8.757 8.529 0.228 RESID 472 (E): N 115.807 115.807 117.916 -2.109 RESID 472 (E): HA 5.285 5.285 4.876 0.409 RESID 472 (E): C 173.673 173.673 174.475 -0.802 RESID 472 (E): CA 54.554 54.554 55.252 -0.698 RESID 472 (E): CB 33.394 33.394 32.732 0.662 RESID 472 (E): H 7.447 7.447 7.741 -0.294 RESID 473 (A): N 123.402 123.402 128.087 -4.685 RESID 473 (A): HA 4.752 4.752 4.808 -0.056 RESID 473 (A): C 175.198 175.198 175.388 -0.190 RESID 473 (A): CA 52.284 52.284 50.560 1.724 RESID 473 (A): CB 23.482 23.482 23.165 0.317 RESID 473 (A): H 9.133 9.133 9.069 0.064 RESID 474 (G): N 111.104 111.104 107.385 3.719 RESID 474 (G): C 170.713 170.713 172.550 -1.837 RESID 474 (G): CA 43.689 43.689 41.958 1.731 RESID 474 (G): H 7.946 7.946 8.554 -0.608 RESID 475 (P): HA 4.311 4.311 4.369 -0.058 RESID 475 (P): C 177.714 177.714 177.276 0.438 RESID 475 (P): CA 63.737 63.737 63.193 0.544 RESID 475 (P): CB 32.731 32.731 32.252 0.479 RESID 476 (S): N 112.937 112.937 112.251 0.686 RESID 476 (S): HA 4.112 4.112 4.013 0.099 RESID 476 (S): C 173.248 173.248 173.687 -0.439 RESID 476 (S): CA 60.499 60.499 59.637 0.862 RESID 476 (S): CB 62.436 62.436 62.596 -0.160 RESID 476 (S): H 8.696 8.696 8.683 0.013 RESID 477 (M): N 121.086 121.086 121.023 0.063 RESID 477 (M): HA 4.998 4.998 4.975 0.023 RESID 477 (M): CA 53.511 53.511 52.994 0.517 RESID 477 (M): CB 34.476 34.476 35.321 -0.845 RESID 477 (M): H 8.033 8.033 7.438 0.595 RESID 478 (P): HA 5.390 5.390 5.198 0.192 RESID 478 (P): C 177.707 177.707 176.042 1.665 RESID 478 (P): CA 62.194 62.194 62.680 -0.486 RESID 478 (P): CB 31.662 31.662 31.355 0.307 RESID 479 (V): N 116.453 116.453 115.700 0.753 RESID 479 (V): HA 4.948 4.948 4.943 0.005 RESID 479 (V): C 173.456 173.456 173.849 -0.393 RESID 479 (V): CA 58.807 58.807 59.062 -0.255 RESID 479 (V): CB 36.283 36.283 36.401 -0.118 RESID 479 (V): H 8.824 8.824 8.946 -0.122 RESID 480 (E): N 124.770 124.770 123.200 1.570 RESID 480 (E): HA 5.167 5.167 5.379 -0.212 RESID 480 (E): C 177.424 177.424 176.023 1.401 RESID 480 (E): CA 55.139 55.139 53.895 1.244 RESID 480 (E): CB 31.745 31.745 32.508 -0.763 RESID 480 (E): H 9.124 9.124 9.001 0.123 RESID 481 (I): N 120.936 120.936 122.571 -1.635 RESID 481 (I): HA 5.706 5.706 5.268 0.438 RESID 481 (I): C 175.572 175.572 175.080 0.492 RESID 481 (I): CA 58.807 58.807 59.393 -0.586 RESID 481 (I): CB 42.002 42.002 40.802 1.200 RESID 481 (I): H 9.392 9.392 8.669 0.723 RESID 482 (T): N 110.801 110.801 110.002 0.799 RESID 482 (T): HA 4.879 4.879 5.312 -0.433 RESID 482 (T): C 175.338 175.338 175.198 0.140 RESID 482 (T): CA 59.659 59.659 59.782 -0.124 RESID 482 (T): CB 71.259 71.259 72.231 -0.972 RESID 482 (T): H 7.750 7.750 7.956 -0.206 RESID 483 (G): N 107.028 107.028 108.460 -1.432 RESID 483 (G): C 175.915 175.915 174.055 1.860 RESID 483 (G): CA 44.838 44.838 46.116 -1.278 RESID 483 (G): H 9.118 9.118 8.852 0.266 RESID 484 (L): N 119.085 119.085 121.288 -2.203 RESID 484 (L): HA 4.438 4.438 4.294 0.144 RESID 484 (L): C 177.210 177.210 176.367 0.843 RESID 484 (L): CA 54.843 54.843 55.326 -0.483 RESID 484 (L): CB 42.905 42.905 42.596 0.309 RESID 484 (L): H 7.635 7.635 7.866 -0.231 RESID 485 (H): N 117.566 117.566 116.146 1.420 RESID 485 (H): HA 4.206 4.206 4.291 -0.085 RESID 485 (H): C 173.625 173.625 173.544 0.081 RESID 485 (H): CA 58.759 58.759 56.887 1.872 RESID 485 (H): CB 28.844 28.844 29.614 -0.770 RESID 485 (H): H 8.685 8.685 8.319 0.366 RESID 486 (D): N 115.776 115.776 116.841 -1.065 RESID 486 (D): HA 4.821 4.821 4.591 0.230 RESID 486 (D): C 172.539 172.539 174.041 -1.502 RESID 486 (D): CA 51.249 51.249 52.886 -1.637 RESID 486 (D): CB 44.172 44.172 43.118 1.054 RESID 486 (D): H 7.558 7.558 7.771 -0.213 RESID 487 (V): N 119.107 119.107 120.527 -1.420 RESID 487 (V): HA 3.923 3.923 4.240 -0.317 RESID 487 (V): C 175.504 175.504 174.543 0.961 RESID 487 (V): CA 61.101 61.101 58.819 2.282 RESID 487 (V): CB 32.566 32.566 32.942 -0.376 RESID 487 (V): H 8.694 8.694 8.260 0.434 RESID 488 (P): HA 4.848 4.848 4.642 0.206 RESID 488 (P): C 172.542 172.542 175.584 -3.042 RESID 488 (P): CA 62.379 62.379 62.091 0.288 RESID 488 (P): CB 32.218 32.218 32.903 -0.685 RESID 489 (Q): N 115.692 115.692 120.327 -4.635 RESID 489 (Q): HA 4.471 4.471 4.493 -0.022 RESID 489 (Q): C 175.929 175.929 175.489 0.440 RESID 489 (Q): CA 54.200 54.200 54.307 -0.107 RESID 489 (Q): CB 31.296 31.296 32.085 -0.789 RESID 489 (Q): H 8.688 8.688 8.417 0.271 RESID 490 (A): N 124.403 124.403 125.734 -1.331 RESID 490 (A): HA 3.654 3.654 4.131 -0.477 RESID 490 (A): C 178.604 178.604 178.181 0.423 RESID 490 (A): CA 53.976 53.976 52.834 1.141 RESID 490 (A): CB 17.894 17.894 18.690 -0.796 RESID 490 (A): H 8.660 8.660 8.621 0.039 RESID 491 (G): N 112.651 112.651 112.336 0.315 RESID 491 (G): C 174.870 174.870 174.233 0.637 RESID 491 (G): CA 44.979 44.979 44.994 -0.015 RESID 491 (G): H 9.116 9.116 8.661 0.455 RESID 492 (D): N 121.686 121.686 121.380 0.306 RESID 492 (D): HA 4.602 4.602 4.857 -0.255 RESID 492 (D): C 175.548 175.548 174.991 0.557 RESID 492 (D): CA 55.636 55.636 53.384 2.252 RESID 492 (D): CB 41.879 41.879 42.220 -0.341 RESID 492 (D): H 8.171 8.171 7.801 0.370 RESID 493 (R): N 119.848 119.848 118.442 1.406 RESID 493 (R): HA 5.116 5.116 5.497 -0.381 RESID 493 (R): C 176.668 176.668 174.854 1.814 RESID 493 (R): CA 54.893 54.893 54.387 0.506 RESID 493 (R): CB 31.540 31.540 32.188 -0.647 RESID 493 (R): H 8.863 8.863 8.322 0.541 RESID 494 (F): N 119.514 119.514 119.223 0.291 RESID 494 (F): HA 6.168 6.168 5.827 0.341 RESID 494 (F): C 173.470 173.470 173.439 0.031 RESID 494 (F): CA 54.772 54.772 55.098 -0.326 RESID 494 (F): CB 45.207 45.207 42.925 2.282 RESID 494 (F): H 8.565 8.565 8.756 -0.191 RESID 495 (M): N 118.693 118.693 122.516 -3.823 RESID 495 (M): HA 5.158 5.158 4.939 0.219 RESID 495 (M): C 174.326 174.326 174.112 0.214 RESID 495 (M): CA 55.320 55.320 54.723 0.597 RESID 495 (M): CB 37.170 37.170 35.353 1.817 RESID 495 (M): H 8.951 8.951 9.063 -0.112 RESID 496 (V): N 123.902 123.902 127.394 -3.492 RESID 496 (V): HA 4.869 4.869 4.459 0.410 RESID 496 (V): C 175.617 175.617 174.305 1.312 RESID 496 (V): CA 62.391 62.391 61.663 0.728 RESID 496 (V): CB 33.351 33.351 33.684 -0.334 RESID 496 (V): H 8.244 8.244 8.667 -0.423 RESID 497 (F): N 126.640 126.640 122.616 4.024 RESID 497 (F): HA 4.857 4.857 5.065 -0.208 RESID 497 (F): C 174.282 174.282 174.155 0.127 RESID 497 (F): CA 57.527 57.527 56.578 0.950 RESID 497 (F): CB 42.877 42.877 41.652 1.225 RESID 497 (F): H 8.247 8.247 7.954 0.293 RESID 498 (E): N 120.485 120.485 121.374 -0.889 RESID 498 (E): HA 4.274 4.274 4.253 0.021 RESID 498 (E): C 175.443 175.443 176.587 -1.144 RESID 498 (E): CA 57.167 57.167 56.230 0.937 RESID 498 (E): CB 29.824 29.824 30.995 -1.171 RESID 498 (E): H 8.665 8.665 8.172 0.493 RESID 499 (D): N 119.698 119.698 121.771 -2.073 RESID 499 (D): HA 4.706 4.706 4.114 0.592 RESID 499 (D): CA 53.597 53.597 57.362 -3.765 RESID 499 (D): CB 42.242 42.242 39.846 2.396 RESID 499 (D): H 8.157 8.157 8.852 -0.695 RESID 500 (E): N 123.477 123.477 120.103 3.374 RESID 500 (E): HA 4.172 4.172 4.099 0.073 RESID 500 (E): C 177.182 177.182 178.122 -0.940 RESID 500 (E): CA 58.131 58.131 57.807 0.324 RESID 500 (E): CB 29.985 29.985 29.297 0.688 RESID 500 (E): H 8.880 8.880 8.409 0.471 RESID 501 (K): N 121.327 121.327 121.417 -0.090 RESID 501 (K): HA 4.785 4.785 3.939 0.846 RESID 501 (K): C 177.994 177.994 178.913 -0.919 RESID 501 (K): CA 58.206 58.206 59.828 -1.622 RESID 501 (K): CB 32.096 32.096 32.262 -0.166 RESID 501 (K): H 8.424 8.424 8.312 0.112 RESID 502 (K): N 120.707 120.707 118.011 2.696 RESID 502 (K): HA 4.171 4.171 4.169 0.002 RESID 502 (K): C 177.100 177.100 178.345 -1.245 RESID 502 (K): CA 57.241 57.241 58.716 -1.475 RESID 502 (K): CB 32.595 32.595 31.786 0.809 RESID 502 (K): H 8.091 8.091 8.101 -0.010 RESID 503 (A): N 122.298 122.298 123.107 -0.809 RESID 503 (A): HA 3.924 3.924 4.061 -0.137 RESID 503 (A): C 177.986 177.986 179.521 -1.535 RESID 503 (A): CA 53.771 53.771 55.322 -1.551 RESID 503 (A): CB 18.791 18.791 18.288 0.503 RESID 503 (A): H 7.861 7.861 8.024 -0.163 RESID 504 (R): N 118.387 118.387 118.528 -0.141 RESID 504 (R): HA 3.782 3.782 3.946 -0.164 RESID 504 (R): C 176.796 176.796 178.544 -1.748 RESID 504 (R): CA 57.397 57.397 59.144 -1.747 RESID 504 (R): CB 30.329 30.329 30.264 0.065 RESID 504 (R): H 8.050 8.050 8.600 -0.550 RESID 505 (Q): N 119.977 119.977 119.300 0.677 RESID 505 (Q): HA 4.729 4.729 4.112 0.617 RESID 505 (Q): C 177.193 177.193 178.092 -0.899 RESID 505 (Q): CA 57.228 57.228 58.302 -1.074 RESID 505 (Q): CB 29.115 29.115 28.270 0.845 RESID 505 (Q): H 8.094 8.094 7.692 0.402 RESID 506 (I): N 121.055 121.055 117.425 3.630 RESID 506 (I): HA 4.024 4.024 3.914 0.110 RESID 506 (I): C 177.411 177.411 177.110 0.301 RESID 506 (I): CA 62.366 62.366 62.806 -0.440 RESID 506 (I): CB 37.954 37.954 38.672 -0.718 RESID 506 (I): H 8.079 8.079 8.128 -0.049 RESID 507 (G): N 110.948 110.948 106.898 4.050 RESID 507 (G): C 174.601 174.601 174.203 0.398 RESID 507 (G): CA 46.128 46.128 44.694 1.433 RESID 507 (G): H 8.412 8.412 7.801 0.611 RESID 508 (E): N 120.252 120.252 120.009 0.243 RESID 508 (E): HA 4.229 4.229 4.337 -0.108 RESID 508 (E): C 176.867 176.867 176.128 0.739 RESID 508 (E): CA 57.458 57.458 57.118 0.340 RESID 508 (E): CB 30.096 30.096 30.708 -0.612 RESID 508 (E): H 8.256 8.256 8.746 -0.490 RESID 509 (A): N 124.066 124.066 122.408 1.658 RESID 509 (A): HA 4.323 4.323 4.491 -0.168 RESID 509 (A): C 177.758 177.758 176.716 1.042 RESID 509 (A): CA 53.013 53.013 51.367 1.646 RESID 509 (A): CB 19.054 19.054 20.200 -1.145 RESID 509 (A): H 8.177 8.177 7.341 0.836 RESID 510 (R): N 119.208 119.208 119.662 -0.454 RESID 510 (R): HA 4.314 4.314 4.189 0.125 RESID 510 (R): C 175.770 175.770 175.398 0.372 RESID 510 (R): CA 56.569 56.569 56.763 -0.194 RESID 510 (R): CB 30.565 30.565 30.173 0.392 RESID 510 (R): H 8.218 8.218 8.557 -0.339 RESID 511 (A): N 125.888 125.888 126.468 -0.580 RESID 511 (A): C 177.589 177.589 176.326 1.263 RESID 511 (A): CA 52.707 52.707 52.503 0.204 RESID 511 (A): CB 19.244 19.244 20.147 -0.903 RESID 511 (A): H 8.441 8.441 8.361 0.080 RESID 512 (Q): N 119.628 119.628 117.910 1.718 RESID 512 (Q): HA 4.373 4.373 4.331 0.042 RESID 512 (Q): C 175.828 175.828 173.831 1.997 RESID 512 (Q): CA 55.972 55.972 56.025 -0.053 RESID 512 (Q): CB 29.605 29.605 29.803 -0.198 RESID 512 (Q): H 8.376 8.376 8.331 0.045 RESID 513 (R): N 122.345 122.345 121.645 0.700 RESID 513 (R): HA 4.348 4.348 4.696 -0.348 RESID 513 (R): C 175.344 175.344 175.681 -0.337 RESID 513 (R): CA 56.302 56.302 56.042 0.260 RESID 513 (R): CB 30.748 30.748 31.288 -0.540 RESID 513 (R): H 8.314 8.314 8.471 -0.157 N HA C CA CB H RESID 402 (L): 9.967 -0.177 1.271 1.555 -2.337 0.729 RESID 403 (L): 8.705 0.210 1.527 -0.192 0.564 0.484 RESID 404 (V): 2.757 -0.089 0.315 -0.537 -0.364 -0.821 RESID 405 (S): 0.508 -0.156 2.184 1.288 0.422 0.374 RESID 406 (E): -4.113 -0.358 0.524 0.220 1.385 -0.392 RESID 407 (M): 2.998 ----- 0.975 1.998 -0.417 -0.247 RESID 408 (E): 2.231 ----- -0.445 0.378 2.067 0.009 RESID 409 (E): -0.235 -0.179 1.397 1.141 -0.148 0.006 RESID 410 (L): -3.597 -0.143 1.247 1.233 -0.744 -0.220 RESID 411 (K): 3.124 0.400 1.463 0.313 2.167 -0.220 RESID 412 (A): -1.632 -0.151 0.574 -0.021 -1.477 -0.677 RESID 413 (N): 0.825 -0.250 0.495 1.264 -0.268 0.110 RESID 414 (P): ----- 0.186 -0.530 -0.767 -0.023 ----- RESID 415 (N): -0.488 0.281 -0.437 -1.325 0.148 0.108 RESID 416 (R): 2.713 ----- 1.071 ----- ----- 0.636 RESID 417 (R): ----- ----- ----- 0.468 ----- ----- RESID 418 (A): 2.317 0.816 1.368 0.423 1.612 0.357 RESID 419 (V): -2.088 -0.383 1.132 0.020 1.826 0.464 RESID 420 (G): 2.153 ----- 0.554 2.999 ----- -1.359 RESID 421 (T): 1.294 0.030 -1.953 0.486 1.337 0.357 RESID 422 (V): 0.515 0.088 -0.239 0.214 0.454 0.508 RESID 423 (I): 5.750 -0.111 -0.494 0.038 -0.496 0.637 RESID 424 (E): -3.119 -0.012 -1.062 -0.428 -0.433 -0.442 RESID 425 (A): -0.407 0.101 -0.784 1.351 1.194 0.523 RESID 426 (K): -5.875 -0.073 -0.874 0.526 -0.230 -0.015 RESID 427 (L): 4.378 -0.405 -0.365 0.625 -1.285 0.349 RESID 428 (D): 6.572 -0.001 0.041 0.177 1.324 -0.635 RESID 429 (K): 1.652 -0.199 0.633 2.000 0.621 0.225 RESID 430 (G): -1.938 ----- -0.182 0.469 ----- -0.359 RESID 431 (R): -2.664 0.066 0.310 -0.048 1.833 -0.507 RESID 432 (G): 3.940 ----- -0.367 0.126 ----- 0.649 RESID 433 (P): ----- -0.024 0.702 0.643 1.443 ----- RESID 434 (V): 6.552 -0.460 0.207 2.289 0.103 0.663 RESID 435 (A): -3.980 0.092 -0.914 -0.118 1.357 -0.904 RESID 436 (T): -2.441 0.259 -0.731 -0.636 -0.100 0.586 RESID 437 (L): 5.677 -0.037 0.296 -0.014 -1.287 0.538 RESID 438 (L): -0.044 -0.376 1.243 0.441 0.749 0.720 RESID 439 (V): 2.511 -0.507 1.288 1.276 -1.886 0.875 RESID 440 (Q): -1.481 0.224 0.364 0.045 1.528 1.000 RESID 441 (A): 0.972 0.317 -1.870 -1.233 3.295 -0.153 RESID 442 (G): 1.673 ----- -1.209 -0.278 ----- 0.591 RESID 443 (T): -6.648 0.723 -0.028 -0.353 0.804 -0.395 RESID 444 (L): 3.967 -0.133 0.142 -0.004 1.524 0.336 RESID 445 (K): 0.543 0.059 0.830 1.256 -1.412 -0.051 RESID 446 (V): 0.286 -0.515 1.093 2.190 0.484 -0.900 RESID 447 (G): 2.404 ----- 0.109 -0.159 ----- 0.450 RESID 448 (D): -0.618 0.014 -0.022 0.140 -0.964 0.476 RESID 449 (P): ----- -0.107 -0.196 -0.053 0.136 ----- RESID 450 (I): -2.645 0.688 -1.187 0.499 2.605 -0.209 RESID 451 (V): -1.546 -0.108 0.159 0.645 1.842 0.551 RESID 452 (V): -2.831 0.309 -2.063 -1.408 0.880 -0.886 RESID 453 (G): -2.746 ----- 2.083 0.168 ----- -0.690 RESID 454 (T): -0.210 -0.069 0.194 0.908 -0.628 1.071 RESID 455 (T): -1.566 0.370 0.377 -1.330 -0.579 0.945 RESID 456 (Y): -4.211 -0.330 -0.720 1.120 -0.887 0.701 RESID 457 (G): -4.225 ----- -0.608 0.945 ----- -0.362 RESID 458 (R): 2.793 -0.351 0.185 0.326 -1.574 -0.811 RESID 459 (V): -4.721 -0.565 0.463 0.500 0.455 -0.255 RESID 460 (R): 2.333 -0.006 -0.077 0.117 -0.766 0.241 RESID 461 (A): 1.442 -0.106 -0.464 0.666 0.001 -0.990 RESID 462 (M): -3.418 0.327 0.070 1.286 2.142 -0.072 RESID 463 (V): -6.141 -0.011 1.004 0.566 1.718 0.041 RESID 464 (N): -2.552 -0.030 0.329 -0.501 -0.970 0.173 RESID 465 (D): -1.496 -0.001 -0.206 -0.444 -0.802 0.564 RESID 466 (S): 2.459 0.163 -0.193 -0.550 -0.511 -0.938 RESID 467 (G): 0.164 ----- 0.870 0.305 ----- 0.348 RESID 468 (R): 1.971 -0.044 0.460 0.425 -0.070 -0.049 RESID 469 (R): -2.789 -0.201 1.074 0.170 -0.074 -0.030 RESID 470 (V): -4.314 0.090 0.705 -0.092 0.151 -0.485 RESID 471 (K): -1.319 0.116 0.696 -0.880 0.191 0.228 RESID 472 (E): -2.109 0.409 -0.802 -0.698 0.662 -0.294 RESID 473 (A): -4.685 -0.056 -0.190 1.724 0.317 0.064 RESID 474 (G): 3.719 ----- -1.837 1.731 ----- -0.608 RESID 475 (P): ----- -0.058 0.438 0.544 0.479 ----- RESID 476 (S): 0.686 0.099 -0.439 0.862 -0.160 0.013 RESID 477 (M): 0.063 0.023 ----- 0.517 -0.845 0.595 RESID 478 (P): ----- 0.192 1.665 -0.486 0.307 ----- RESID 479 (V): 0.753 0.005 -0.393 -0.255 -0.118 -0.122 RESID 480 (E): 1.570 -0.212 1.401 1.244 -0.763 0.123 RESID 481 (I): -1.635 0.438 0.492 -0.586 1.200 0.723 RESID 482 (T): 0.799 -0.433 0.140 -0.124 -0.972 -0.206 RESID 483 (G): -1.432 ----- 1.860 -1.278 ----- 0.266 RESID 484 (L): -2.203 0.144 0.843 -0.483 0.309 -0.231 RESID 485 (H): 1.420 -0.085 0.081 1.872 -0.770 0.366 RESID 486 (D): -1.065 0.230 -1.502 -1.637 1.054 -0.213 RESID 487 (V): -1.420 -0.317 0.961 2.282 -0.376 0.434 RESID 488 (P): ----- 0.206 -3.042 0.288 -0.685 ----- RESID 489 (Q): -4.635 -0.022 0.440 -0.107 -0.789 0.271 RESID 490 (A): -1.331 -0.477 0.423 1.141 -0.796 0.039 RESID 491 (G): 0.315 ----- 0.637 -0.015 ----- 0.455 RESID 492 (D): 0.306 -0.255 0.557 2.252 -0.341 0.370 RESID 493 (R): 1.406 -0.381 1.814 0.506 -0.647 0.541 RESID 494 (F): 0.291 0.341 0.031 -0.326 2.282 -0.191 RESID 495 (M): -3.823 0.219 0.214 0.597 1.817 -0.112 RESID 496 (V): -3.492 0.410 1.312 0.728 -0.334 -0.423 RESID 497 (F): 4.024 -0.208 0.127 0.950 1.225 0.293 RESID 498 (E): -0.889 0.021 -1.144 0.937 -1.171 0.493 RESID 499 (D): -2.073 0.592 ----- -3.765 2.396 -0.695 RESID 500 (E): 3.374 0.073 -0.940 0.324 0.688 0.471 RESID 501 (K): -0.090 0.846 -0.919 -1.622 -0.166 0.112 RESID 502 (K): 2.696 0.002 -1.245 -1.475 0.809 -0.010 RESID 503 (A): -0.809 -0.137 -1.535 -1.551 0.503 -0.163 RESID 504 (R): -0.141 -0.164 -1.748 -1.747 0.065 -0.550 RESID 505 (Q): 0.677 0.617 -0.899 -1.074 0.845 0.402 RESID 506 (I): 3.630 0.110 0.301 -0.440 -0.718 -0.049 RESID 507 (G): 4.050 ----- 0.398 1.433 ----- 0.611 RESID 508 (E): 0.243 -0.108 0.739 0.340 -0.612 -0.490 RESID 509 (A): 1.658 -0.168 1.042 1.646 -1.145 0.836 RESID 510 (R): -0.454 0.125 0.372 -0.194 0.392 -0.339 RESID 511 (A): -0.580 ----- 1.263 0.204 -0.903 0.080 RESID 512 (Q): 1.718 0.042 1.997 -0.053 -0.198 0.045 RESID 513 (R): 0.700 -0.348 -0.337 0.260 -0.540 -0.157 DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 105 Average Difference: -0.107 +/- 3.090 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 120 Average Difference: -0.045 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 110 Average Difference: -0.121 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 112 Average Difference: -0.262 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 99 Average Difference: -0.175 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 105 Average Difference: -0.060 +/- 0.508 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.249 -0.350 RESID 401 (I): C 171.766 171.766 175.844 -4.078 RESID 401 (I): CA 60.690 60.690 61.332 -0.642 RESID 401 (I): CB 38.966 38.966 38.889 0.077 RESID 402 (L): N 126.710 126.710 124.223 2.487 RESID 402 (L): HA 4.481 4.481 4.264 0.217 RESID 402 (L): C 176.274 176.274 176.050 0.224 RESID 402 (L): CA 55.116 55.116 56.928 -1.812 RESID 402 (L): CB 42.739 42.739 42.027 0.712 RESID 402 (L): H 8.534 8.534 8.284 0.250 RESID 403 (L): N 125.297 125.297 117.519 7.778 RESID 403 (L): HA 4.416 4.416 4.299 0.117 RESID 403 (L): C 177.291 177.291 177.080 0.211 RESID 403 (L): CA 55.240 55.240 54.487 0.753 RESID 403 (L): CB 42.533 42.533 42.423 0.110 RESID 403 (L): H 8.549 8.549 7.615 0.934 RESID 404 (V): N 121.507 121.507 120.514 0.993 RESID 404 (V): HA 4.133 4.133 4.124 0.009 RESID 404 (V): C 176.497 176.497 175.312 1.185 RESID 404 (V): CA 62.923 62.923 63.146 -0.223 RESID 404 (V): CB 32.845 32.845 32.977 -0.132 RESID 404 (V): H 8.245 8.245 8.489 -0.243 RESID 405 (S): N 118.255 118.255 113.867 4.388 RESID 405 (S): HA 4.461 4.461 4.536 -0.075 RESID 405 (S): C 175.239 175.239 173.196 2.043 RESID 405 (S): CA 58.912 58.912 58.311 0.601 RESID 405 (S): CB 63.797 63.797 63.195 0.602 RESID 405 (S): H 8.364 8.364 7.870 0.494 RESID 406 (E): N 122.679 122.679 124.820 -2.141 RESID 406 (E): HA 4.337 4.337 4.696 -0.359 RESID 406 (E): C 176.278 176.278 175.025 1.253 RESID 406 (E): CA 56.211 56.211 56.222 -0.011 RESID 406 (E): CB 30.577 30.577 30.679 -0.102 RESID 406 (E): H 8.373 8.373 8.459 -0.086 RESID 407 (M): N 122.781 122.781 124.655 -1.874 RESID 407 (M): C 176.304 176.304 174.172 2.132 RESID 407 (M): CA 56.496 56.496 55.666 0.830 RESID 407 (M): CB 32.794 32.794 34.340 -1.546 RESID 407 (M): H 8.413 8.413 8.431 -0.018 RESID 408 (E): N 123.670 123.670 124.847 -1.177 RESID 408 (E): C 175.311 175.311 174.958 0.353 RESID 408 (E): CA 56.228 56.228 55.185 1.043 RESID 408 (E): CB 33.082 33.082 32.601 0.481 RESID 408 (E): H 8.323 8.323 8.474 -0.151 RESID 409 (E): N 122.724 122.724 122.558 0.166 RESID 409 (E): HA 4.155 4.155 4.526 -0.371 RESID 409 (E): C 177.262 177.262 175.613 1.649 RESID 409 (E): CA 56.593 56.593 56.075 0.518 RESID 409 (E): CB 30.282 30.282 31.624 -1.342 RESID 409 (E): H 8.471 8.471 8.723 -0.252 RESID 410 (L): N 121.404 121.404 122.520 -1.116 RESID 410 (L): HA 4.249 4.249 4.482 -0.233 RESID 410 (L): C 177.925 177.925 176.513 1.412 RESID 410 (L): CA 56.119 56.119 55.675 0.445 RESID 410 (L): CB 42.249 42.249 41.079 1.170 RESID 410 (L): H 8.100 8.100 8.881 -0.781 RESID 411 (K): N 119.826 119.826 118.540 1.286 RESID 411 (K): HA 4.227 4.227 3.988 0.239 RESID 411 (K): C 176.632 176.632 175.404 1.228 RESID 411 (K): CA 56.971 56.971 56.631 0.340 RESID 411 (K): CB 32.728 32.728 29.682 3.046 RESID 411 (K): H 7.962 7.962 8.193 -0.231 RESID 412 (A): N 122.563 122.563 123.303 -0.740 RESID 412 (A): HA 4.310 4.310 4.395 -0.085 RESID 412 (A): C 177.179 177.179 175.689 1.490 RESID 412 (A): CA 52.622 52.622 51.906 0.717 RESID 412 (A): CB 19.242 19.242 19.990 -0.748 RESID 412 (A): H 7.977 7.977 8.416 -0.439 RESID 413 (N): N 118.010 118.010 118.575 -0.565 RESID 413 (N): HA 4.977 4.977 5.010 -0.033 RESID 413 (N): C 173.661 173.661 173.445 0.216 RESID 413 (N): CA 51.441 51.441 50.623 0.818 RESID 413 (N): CB 39.319 39.319 40.657 -1.338 RESID 413 (N): H 8.158 8.158 8.025 0.133 RESID 414 (P): HA 4.463 4.463 4.436 0.027 RESID 414 (P): C 177.000 177.000 176.706 0.294 RESID 414 (P): CA 63.826 63.826 63.747 0.079 RESID 414 (P): CB 32.296 32.296 32.177 0.119 RESID 415 (N): N 117.466 117.466 119.843 -2.377 RESID 415 (N): HA 4.766 4.766 4.697 0.069 RESID 415 (N): C 174.947 174.947 174.682 0.265 RESID 415 (N): CA 53.594 53.594 52.684 0.910 RESID 415 (N): CB 38.968 38.968 37.806 1.162 RESID 415 (N): H 8.493 8.493 7.828 0.665 RESID 416 (R): N 121.674 121.674 125.152 -3.478 RESID 416 (R): C 176.283 176.283 175.645 0.638 RESID 416 (R): H 8.380 8.380 8.453 -0.073 RESID 417 (R): CA 56.858 56.858 56.367 0.491 RESID 418 (A): N 121.563 121.563 122.663 -1.100 RESID 418 (A): HA 5.141 5.141 4.512 0.629 RESID 418 (A): C 176.129 176.129 175.458 0.671 RESID 418 (A): CA 52.411 52.411 51.803 0.608 RESID 418 (A): CB 20.792 20.792 19.274 1.518 RESID 418 (A): H 7.802 7.802 8.102 -0.300 RESID 419 (V): N 112.963 112.963 115.311 -2.348 RESID 419 (V): HA 4.578 4.578 4.547 0.031 RESID 419 (V): C 174.798 174.798 173.597 1.201 RESID 419 (V): CA 59.040 59.040 59.793 -0.753 RESID 419 (V): CB 36.746 36.746 34.422 2.324 RESID 419 (V): H 8.094 8.094 7.484 0.610 RESID 420 (G): N 108.327 108.327 106.227 2.100 RESID 420 (G): C 172.607 172.607 172.004 0.603 RESID 420 (G): CA 47.293 47.293 43.409 3.884 RESID 420 (G): H 6.735 6.735 8.364 -1.629 RESID 421 (T): N 115.084 115.084 116.126 -1.042 RESID 421 (T): HA 5.538 5.538 5.281 0.257 RESID 421 (T): C 173.094 173.094 174.447 -1.353 RESID 421 (T): CA 60.284 60.284 61.336 -1.052 RESID 421 (T): CB 72.626 72.626 71.901 0.725 RESID 421 (T): H 8.493 8.493 8.281 0.212 RESID 422 (V): N 123.561 123.561 124.468 -0.907 RESID 422 (V): HA 4.289 4.289 4.086 0.203 RESID 422 (V): C 176.668 176.668 176.721 -0.053 RESID 422 (V): CA 62.373 62.373 62.847 -0.474 RESID 422 (V): CB 32.604 32.604 32.177 0.427 RESID 422 (V): H 8.909 8.909 8.881 0.028 RESID 423 (I): N 129.529 129.529 123.784 5.745 RESID 423 (I): HA 4.191 4.191 4.263 -0.072 RESID 423 (I): C 175.489 175.489 176.113 -0.624 RESID 423 (I): CA 62.701 62.701 62.502 0.199 RESID 423 (I): CB 38.543 38.543 38.807 -0.265 RESID 423 (I): H 9.484 9.484 8.908 0.576 RESID 424 (E): N 115.134 115.134 117.646 -2.512 RESID 424 (E): HA 4.577 4.577 4.600 -0.023 RESID 424 (E): C 172.808 172.808 174.198 -1.390 RESID 424 (E): CA 55.145 55.145 54.865 0.280 RESID 424 (E): CB 32.739 32.739 33.031 -0.292 RESID 424 (E): H 7.507 7.507 7.996 -0.489 RESID 425 (A): N 123.872 123.872 123.646 0.226 RESID 425 (A): HA 5.054 5.054 5.061 -0.007 RESID 425 (A): C 174.981 174.981 175.857 -0.876 RESID 425 (A): CA 52.580 52.580 51.446 1.134 RESID 425 (A): CB 23.205 23.205 22.118 1.087 RESID 425 (A): H 8.786 8.786 8.499 0.287 RESID 426 (K): N 116.507 116.507 123.211 -6.704 RESID 426 (K): HA 4.642 4.642 4.781 -0.139 RESID 426 (K): C 172.964 172.964 174.075 -1.111 RESID 426 (K): CA 55.610 55.610 54.949 0.661 RESID 426 (K): CB 35.341 35.341 35.583 -0.242 RESID 426 (K): H 8.811 8.811 8.899 -0.088 RESID 427 (L): N 121.403 121.403 116.829 4.574 RESID 427 (L): HA 4.336 4.336 4.707 -0.371 RESID 427 (L): C 175.174 175.174 175.682 -0.508 RESID 427 (L): CA 54.409 54.409 53.999 0.410 RESID 427 (L): CB 42.304 42.304 43.300 -0.996 RESID 427 (L): H 8.679 8.679 8.272 0.407 RESID 428 (D): N 129.184 129.184 121.854 7.330 RESID 428 (D): HA 4.869 4.869 4.859 0.010 RESID 428 (D): C 176.706 176.706 176.617 0.089 RESID 428 (D): CA 53.081 53.081 52.999 0.082 RESID 428 (D): CB 44.915 44.915 43.985 0.930 RESID 428 (D): H 7.866 7.866 8.427 -0.561 RESID 429 (K): N 128.220 128.220 125.508 2.712 RESID 429 (K): HA 3.934 3.934 4.259 -0.325 RESID 429 (K): C 177.139 177.139 176.806 0.333 RESID 429 (K): CA 59.722 59.722 57.365 2.357 RESID 429 (K): CB 32.136 32.136 31.952 0.184 RESID 429 (K): H 9.075 9.075 8.732 0.343 RESID 430 (G): N 106.130 106.130 108.289 -2.159 RESID 430 (G): C 175.537 175.537 175.501 0.036 RESID 430 (G): CA 45.719 45.719 45.178 0.541 RESID 430 (G): H 8.404 8.404 9.138 -0.734 RESID 431 (R): N 118.497 118.497 120.388 -1.891 RESID 431 (R): HA 4.473 4.473 4.440 0.033 RESID 431 (R): C 176.815 176.815 176.712 0.103 RESID 431 (R): CA 56.791 56.791 54.608 2.183 RESID 431 (R): CB 32.896 32.896 30.937 1.959 RESID 431 (R): H 8.565 8.565 9.043 -0.478 RESID 432 (G): N 110.434 110.434 106.837 3.597 RESID 432 (G): C 171.330 171.330 171.771 -0.441 RESID 432 (G): CA 44.341 44.341 44.412 -0.071 RESID 432 (G): H 8.430 8.430 7.493 0.937 RESID 433 (P): HA 4.473 4.473 4.556 -0.083 RESID 433 (P): C 176.837 176.837 175.747 1.090 RESID 433 (P): CA 64.075 64.075 63.289 0.786 RESID 433 (P): CB 32.588 32.588 31.218 1.370 RESID 434 (V): N 125.536 125.536 119.648 5.888 RESID 434 (V): HA 4.847 4.847 5.329 -0.482 RESID 434 (V): C 174.210 174.210 174.312 -0.102 RESID 434 (V): CA 60.942 60.942 59.043 1.899 RESID 434 (V): CB 35.629 35.629 33.940 1.689 RESID 434 (V): H 9.393 9.393 8.016 1.377 RESID 435 (A): N 122.274 122.274 129.444 -7.170 RESID 435 (A): HA 5.141 5.141 4.859 0.282 RESID 435 (A): C 175.185 175.185 176.637 -1.452 RESID 435 (A): CA 50.583 50.583 50.252 0.331 RESID 435 (A): CB 23.358 23.358 21.750 1.608 RESID 435 (A): H 7.862 7.862 8.880 -1.018 RESID 436 (T): N 120.389 120.389 123.087 -2.698 RESID 436 (T): HA 5.075 5.075 4.812 0.263 RESID 436 (T): C 173.384 173.384 174.011 -0.627 RESID 436 (T): CA 62.266 62.266 62.322 -0.056 RESID 436 (T): CB 68.601 68.601 68.336 0.265 RESID 436 (T): H 9.300 9.300 8.729 0.571 RESID 437 (L): N 129.246 129.246 124.314 4.932 RESID 437 (L): HA 4.963 4.963 4.935 0.028 RESID 437 (L): C 174.427 174.427 174.200 0.227 RESID 437 (L): CA 53.254 53.254 52.830 0.424 RESID 437 (L): CB 43.704 43.704 44.724 -1.020 RESID 437 (L): H 9.741 9.741 9.146 0.595 RESID 438 (L): N 121.565 121.565 121.430 0.135 RESID 438 (L): HA 4.498 4.498 4.765 -0.267 RESID 438 (L): C 176.449 176.449 175.641 0.808 RESID 438 (L): CA 53.668 53.668 53.173 0.495 RESID 438 (L): CB 44.206 44.206 43.002 1.204 RESID 438 (L): H 9.071 9.071 8.034 1.037 RESID 439 (V): N 129.389 129.389 127.213 2.176 RESID 439 (V): HA 3.884 3.884 4.452 -0.568 RESID 439 (V): C 176.014 176.014 175.227 0.787 RESID 439 (V): CA 64.536 64.536 63.072 1.464 RESID 439 (V): CB 31.478 31.478 32.928 -1.450 RESID 439 (V): H 8.876 8.876 7.934 0.942 RESID 440 (Q): N 127.140 127.140 128.013 -0.873 RESID 440 (Q): HA 4.563 4.563 4.439 0.124 RESID 440 (Q): C 175.808 175.808 176.991 -1.183 RESID 440 (Q): CA 56.943 56.943 57.011 -0.068 RESID 440 (Q): CB 30.785 30.785 29.299 1.486 RESID 440 (Q): H 9.668 9.668 8.820 0.848 RESID 441 (A): N 121.269 121.269 121.450 -0.181 RESID 441 (A): HA 4.457 4.457 4.185 0.272 RESID 441 (A): C 175.327 175.327 178.019 -2.692 RESID 441 (A): CA 52.156 52.156 53.796 -1.640 RESID 441 (A): CB 22.033 22.033 18.739 3.294 RESID 441 (A): H 7.953 7.953 8.172 -0.219 RESID 442 (G): N 107.036 107.036 105.243 1.793 RESID 442 (G): C 171.699 171.699 172.710 -1.011 RESID 442 (G): CA 44.880 44.880 45.129 -0.249 RESID 442 (G): H 8.432 8.432 7.985 0.447 RESID 443 (T): N 110.749 110.749 116.595 -5.846 RESID 443 (T): HA 5.415 5.415 4.812 0.603 RESID 443 (T): C 173.088 173.088 173.191 -0.103 RESID 443 (T): CA 61.276 61.276 61.526 -0.250 RESID 443 (T): CB 72.206 72.206 71.649 0.557 RESID 443 (T): H 7.749 7.749 7.963 -0.214 RESID 444 (L): N 130.790 130.790 124.888 5.902 RESID 444 (L): HA 4.547 4.547 4.752 -0.205 RESID 444 (L): C 174.350 174.350 174.688 -0.338 RESID 444 (L): CA 53.849 53.849 53.682 0.167 RESID 444 (L): CB 46.043 46.043 44.956 1.087 RESID 444 (L): H 9.181 9.181 9.201 -0.020 RESID 445 (K): N 125.446 125.446 123.501 1.945 RESID 445 (K): HA 5.111 5.111 4.835 0.276 RESID 445 (K): C 176.354 176.354 175.376 0.978 RESID 445 (K): CA 55.145 55.145 54.593 0.552 RESID 445 (K): CB 35.861 35.861 36.672 -0.812 RESID 445 (K): H 9.093 9.093 8.508 0.585 RESID 446 (V): N 119.855 119.855 121.021 -1.166 RESID 446 (V): HA 3.399 3.399 3.873 -0.474 RESID 446 (V): C 176.855 176.855 176.344 0.511 RESID 446 (V): CA 65.721 65.721 63.111 2.610 RESID 446 (V): CB 31.829 31.829 30.764 1.065 RESID 446 (V): H 7.610 7.610 8.589 -0.979 RESID 447 (G): N 116.956 116.956 116.186 0.770 RESID 447 (G): C 174.492 174.492 174.312 0.180 RESID 447 (G): CA 44.692 44.692 44.797 -0.105 RESID 447 (G): H 9.215 9.215 8.745 0.470 RESID 448 (D): N 123.061 123.061 123.870 -0.809 RESID 448 (D): HA 4.990 4.990 5.065 -0.075 RESID 448 (D): C 174.800 174.800 174.601 0.199 RESID 448 (D): CA 53.729 53.729 53.121 0.608 RESID 448 (D): CB 40.529 40.529 41.365 -0.836 RESID 448 (D): H 8.114 8.114 7.745 0.369 RESID 449 (P): HA 5.053 5.053 5.147 -0.094 RESID 449 (P): C 175.965 175.965 176.263 -0.298 RESID 449 (P): CA 62.189 62.189 62.624 -0.435 RESID 449 (P): CB 31.562 31.562 32.360 -0.798 RESID 450 (I): N 119.436 119.436 116.063 3.373 RESID 450 (I): HA 5.297 5.297 5.073 0.224 RESID 450 (I): C 173.654 173.654 174.053 -0.399 RESID 450 (I): CA 59.550 59.550 59.575 -0.025 RESID 450 (I): CB 43.329 43.329 42.603 0.726 RESID 450 (I): H 8.655 8.655 8.996 -0.341 RESID 451 (V): N 124.081 124.081 122.763 1.318 RESID 451 (V): HA 4.667 4.667 5.365 -0.698 RESID 451 (V): C 175.310 175.310 173.508 1.802 RESID 451 (V): CA 61.888 61.888 59.548 2.340 RESID 451 (V): CB 34.196 34.196 34.790 -0.594 RESID 451 (V): H 8.634 8.634 8.914 -0.280 RESID 452 (V): N 124.711 124.711 128.734 -4.023 RESID 452 (V): HA 4.892 4.892 5.134 -0.242 RESID 452 (V): C 174.357 174.357 175.798 -1.441 RESID 452 (V): CA 59.552 59.552 60.317 -0.765 RESID 452 (V): CB 33.000 33.000 35.493 -2.493 RESID 452 (V): H 8.188 8.188 9.273 -1.085 RESID 453 (G): N 115.346 115.346 118.575 -3.229 RESID 453 (G): C 175.882 175.882 174.876 1.006 RESID 453 (G): CA 47.190 47.190 46.529 0.661 RESID 453 (G): H 8.624 8.624 8.893 -0.269 RESID 454 (T): N 118.350 118.350 107.562 10.788 RESID 454 (T): HA 4.542 4.542 3.803 0.739 RESID 454 (T): C 174.449 174.449 174.308 0.141 RESID 454 (T): CA 61.494 61.494 63.502 -2.008 RESID 454 (T): CB 69.003 69.003 67.704 1.299 RESID 454 (T): H 9.178 9.178 8.691 0.487 RESID 455 (T): N 118.515 118.515 118.900 -0.385 RESID 455 (T): HA 5.069 5.069 4.630 0.439 RESID 455 (T): C 172.905 172.905 172.986 -0.081 RESID 455 (T): CA 60.249 60.249 62.193 -1.944 RESID 455 (T): CB 70.321 70.321 70.663 -0.342 RESID 455 (T): H 8.861 8.861 7.535 1.326 RESID 456 (Y): N 118.020 118.020 122.150 -4.130 RESID 456 (Y): HA 5.469 5.469 5.710 -0.241 RESID 456 (Y): C 173.540 173.540 174.450 -0.910 RESID 456 (Y): CA 56.060 56.060 54.872 1.188 RESID 456 (Y): CB 40.429 40.429 41.348 -0.919 RESID 456 (Y): H 8.963 8.963 8.265 0.698 RESID 457 (G): N 105.066 105.066 108.703 -3.637 RESID 457 (G): C 171.432 171.432 171.833 -0.401 RESID 457 (G): CA 45.962 45.962 45.228 0.734 RESID 457 (G): H 8.628 8.628 9.265 -0.637 RESID 458 (R): N 122.757 122.757 119.213 3.544 RESID 458 (R): HA 5.177 5.177 5.133 0.044 RESID 458 (R): C 175.536 175.536 174.623 0.913 RESID 458 (R): CA 54.985 54.985 54.525 0.460 RESID 458 (R): CB 32.991 32.991 34.886 -1.895 RESID 458 (R): H 7.718 7.718 8.306 -0.588 RESID 459 (V): N 122.971 122.971 124.307 -1.336 RESID 459 (V): HA 3.794 3.794 4.548 -0.754 RESID 459 (V): C 177.039 177.039 176.398 0.641 RESID 459 (V): CA 64.846 64.846 63.759 1.087 RESID 459 (V): CB 31.687 31.687 31.570 0.117 RESID 459 (V): H 8.537 8.537 8.884 -0.347 RESID 460 (R): N 132.495 132.495 130.368 2.127 RESID 460 (R): HA 4.406 4.406 4.539 -0.133 RESID 460 (R): C 175.346 175.346 175.680 -0.334 RESID 460 (R): CA 57.357 57.357 56.731 0.626 RESID 460 (R): CB 30.860 30.860 31.856 -0.996 RESID 460 (R): H 8.795 8.795 8.924 -0.129 RESID 461 (A): N 119.625 119.625 119.561 0.064 RESID 461 (A): HA 4.442 4.442 4.527 -0.085 RESID 461 (A): C 174.955 174.955 175.189 -0.234 RESID 461 (A): CA 51.575 51.575 51.050 0.525 RESID 461 (A): CB 21.596 21.596 22.038 -0.442 RESID 461 (A): H 7.486 7.486 8.289 -0.803 RESID 462 (M): N 118.846 118.846 122.068 -3.222 RESID 462 (M): HA 5.278 5.278 5.024 0.254 RESID 462 (M): C 174.393 174.393 174.300 0.093 RESID 462 (M): CA 55.208 55.208 53.950 1.258 RESID 462 (M): CB 37.847 37.847 36.010 1.837 RESID 462 (M): H 8.608 8.608 8.350 0.258 RESID 463 (V): N 121.950 121.950 127.262 -5.312 RESID 463 (V): HA 4.975 4.975 4.845 0.130 RESID 463 (V): C 175.852 175.852 174.659 1.193 RESID 463 (V): CA 60.262 60.262 59.537 0.725 RESID 463 (V): CB 35.492 35.492 33.886 1.606 RESID 463 (V): H 8.768 8.768 8.565 0.203 RESID 464 (N): N 123.438 123.438 125.004 -1.566 RESID 464 (N): HA 5.032 5.032 5.187 -0.155 RESID 464 (N): C 176.659 176.659 176.029 0.630 RESID 464 (N): CA 51.436 51.436 51.557 -0.121 RESID 464 (N): CB 39.095 39.095 40.821 -1.726 RESID 464 (N): H 8.765 8.765 8.578 0.187 RESID 465 (D): N 117.873 117.873 119.830 -1.957 RESID 465 (D): HA 4.395 4.395 4.456 -0.061 RESID 465 (D): C 177.198 177.198 177.385 -0.187 RESID 465 (D): CA 56.335 56.335 56.574 -0.239 RESID 465 (D): CB 39.901 39.901 40.715 -0.814 RESID 465 (D): H 9.043 9.043 8.505 0.538 RESID 466 (S): N 114.151 114.151 113.350 0.801 RESID 466 (S): HA 4.703 4.703 4.585 0.118 RESID 466 (S): C 174.942 174.942 175.150 -0.208 RESID 466 (S): CA 58.281 58.281 58.843 -0.562 RESID 466 (S): CB 63.943 63.943 64.013 -0.069 RESID 466 (S): H 7.811 7.811 8.730 -0.919 RESID 467 (G): N 109.342 109.342 109.001 0.341 RESID 467 (G): C 174.075 174.075 173.582 0.493 RESID 467 (G): CA 45.700 45.700 45.375 0.325 RESID 467 (G): H 8.317 8.317 8.234 0.083 RESID 468 (R): N 120.971 120.971 120.282 0.689 RESID 468 (R): HA 4.461 4.461 4.400 0.061 RESID 468 (R): C 175.624 175.624 175.458 0.166 RESID 468 (R): CA 55.003 55.003 54.936 0.067 RESID 468 (R): CB 31.231 31.231 30.863 0.368 RESID 468 (R): H 7.861 7.861 7.825 0.036 RESID 469 (R): N 123.800 123.800 126.294 -2.494 RESID 469 (R): HA 4.861 4.861 4.722 0.139 RESID 469 (R): C 177.027 177.027 175.905 1.122 RESID 469 (R): CA 56.566 56.566 56.059 0.507 RESID 469 (R): CB 30.274 30.274 30.482 -0.208 RESID 469 (R): H 8.631 8.631 8.626 0.005 RESID 470 (V): N 117.176 117.176 121.867 -4.691 RESID 470 (V): HA 4.772 4.772 4.817 -0.045 RESID 470 (V): C 175.117 175.117 174.597 0.520 RESID 470 (V): CA 59.521 59.521 59.721 -0.200 RESID 470 (V): CB 35.763 35.763 36.225 -0.462 RESID 470 (V): H 8.283 8.283 8.954 -0.671 RESID 471 (K): N 118.230 118.230 118.329 -0.099 RESID 471 (K): HA 4.541 4.541 4.510 0.031 RESID 471 (K): C 176.123 176.123 175.284 0.839 RESID 471 (K): CA 56.730 56.730 56.705 0.025 RESID 471 (K): CB 34.015 34.015 33.731 0.284 RESID 471 (K): H 8.757 8.757 8.442 0.315 RESID 472 (E): N 115.807 115.807 119.640 -3.833 RESID 472 (E): HA 5.285 5.285 4.963 0.322 RESID 472 (E): C 173.673 173.673 174.415 -0.742 RESID 472 (E): CA 54.554 54.554 55.614 -1.060 RESID 472 (E): CB 33.394 33.394 32.855 0.539 RESID 472 (E): H 7.447 7.447 7.584 -0.137 RESID 473 (A): N 123.402 123.402 128.023 -4.621 RESID 473 (A): HA 4.752 4.752 4.815 -0.063 RESID 473 (A): C 175.198 175.198 175.483 -0.285 RESID 473 (A): CA 52.284 52.284 51.194 1.090 RESID 473 (A): CB 23.482 23.482 22.550 0.932 RESID 473 (A): H 9.133 9.133 9.137 -0.004 RESID 474 (G): N 111.104 111.104 108.903 2.201 RESID 474 (G): C 170.713 170.713 172.429 -1.716 RESID 474 (G): CA 43.689 43.689 41.763 1.926 RESID 474 (G): H 7.946 7.946 8.497 -0.551 RESID 475 (P): HA 4.311 4.311 4.428 -0.117 RESID 475 (P): C 177.714 177.714 177.215 0.499 RESID 475 (P): CA 63.737 63.737 63.189 0.548 RESID 475 (P): CB 32.731 32.731 32.249 0.482 RESID 476 (S): N 112.937 112.937 115.122 -2.185 RESID 476 (S): HA 4.112 4.112 4.173 -0.061 RESID 476 (S): C 173.248 173.248 173.321 -0.073 RESID 476 (S): CA 60.499 60.499 59.992 0.507 RESID 476 (S): CB 62.436 62.436 62.904 -0.468 RESID 476 (S): H 8.696 8.696 8.604 0.092 RESID 477 (M): N 121.086 121.086 121.062 0.024 RESID 477 (M): HA 4.998 4.998 5.038 -0.040 RESID 477 (M): CA 53.511 53.511 52.335 1.176 RESID 477 (M): CB 34.476 34.476 35.307 -0.831 RESID 477 (M): H 8.033 8.033 7.282 0.751 RESID 478 (P): HA 5.390 5.390 5.392 -0.002 RESID 478 (P): C 177.707 177.707 175.977 1.730 RESID 478 (P): CA 62.194 62.194 62.482 -0.288 RESID 478 (P): CB 31.662 31.662 31.649 0.013 RESID 479 (V): N 116.453 116.453 116.968 -0.515 RESID 479 (V): HA 4.948 4.948 5.035 -0.087 RESID 479 (V): C 173.456 173.456 174.172 -0.716 RESID 479 (V): CA 58.807 58.807 59.242 -0.435 RESID 479 (V): CB 36.283 36.283 35.519 0.764 RESID 479 (V): H 8.824 8.824 8.892 -0.068 RESID 480 (E): N 124.770 124.770 122.689 2.081 RESID 480 (E): HA 5.167 5.167 5.164 0.003 RESID 480 (E): C 177.424 177.424 176.574 0.850 RESID 480 (E): CA 55.139 55.139 54.922 0.217 RESID 480 (E): CB 31.745 31.745 30.919 0.827 RESID 480 (E): H 9.124 9.124 8.973 0.151 RESID 481 (I): N 120.936 120.936 121.169 -0.233 RESID 481 (I): HA 5.706 5.706 5.135 0.571 RESID 481 (I): C 175.572 175.572 175.415 0.157 RESID 481 (I): CA 58.807 58.807 59.501 -0.694 RESID 481 (I): CB 42.002 42.002 40.549 1.453 RESID 481 (I): H 9.392 9.392 8.667 0.725 RESID 482 (T): N 110.801 110.801 110.803 -0.002 RESID 482 (T): HA 4.879 4.879 5.497 -0.618 RESID 482 (T): C 175.338 175.338 175.232 0.106 RESID 482 (T): CA 59.659 59.659 59.407 0.252 RESID 482 (T): CB 71.259 71.259 72.382 -1.123 RESID 482 (T): H 7.750 7.750 8.035 -0.285 RESID 483 (G): N 107.028 107.028 109.478 -2.450 RESID 483 (G): C 175.915 175.915 174.384 1.531 RESID 483 (G): CA 44.838 44.838 45.983 -1.145 RESID 483 (G): H 9.118 9.118 8.887 0.231 RESID 484 (L): N 119.085 119.085 121.824 -2.739 RESID 484 (L): HA 4.438 4.438 4.165 0.273 RESID 484 (L): C 177.210 177.210 176.259 0.951 RESID 484 (L): CA 54.843 54.843 56.073 -1.230 RESID 484 (L): CB 42.905 42.905 42.443 0.462 RESID 484 (L): H 7.635 7.635 8.127 -0.492 RESID 485 (H): N 117.566 117.566 115.432 2.134 RESID 485 (H): HA 4.206 4.206 4.322 -0.116 RESID 485 (H): C 173.625 173.625 173.528 0.097 RESID 485 (H): CA 58.759 58.759 57.023 1.736 RESID 485 (H): CB 28.844 28.844 29.521 -0.677 RESID 485 (H): H 8.685 8.685 8.164 0.521 RESID 486 (D): N 115.776 115.776 117.307 -1.531 RESID 486 (D): HA 4.821 4.821 4.702 0.119 RESID 486 (D): C 172.539 172.539 174.032 -1.493 RESID 486 (D): CA 51.249 51.249 52.571 -1.322 RESID 486 (D): CB 44.172 44.172 43.637 0.535 RESID 486 (D): H 7.558 7.558 7.838 -0.280 RESID 487 (V): N 119.107 119.107 121.044 -1.937 RESID 487 (V): HA 3.923 3.923 4.325 -0.402 RESID 487 (V): C 175.504 175.504 174.361 1.143 RESID 487 (V): CA 61.101 61.101 59.650 1.451 RESID 487 (V): CB 32.566 32.566 32.722 -0.156 RESID 487 (V): H 8.694 8.694 8.357 0.337 RESID 488 (P): HA 4.848 4.848 4.617 0.231 RESID 488 (P): C 172.542 172.542 175.879 -3.337 RESID 488 (P): CA 62.379 62.379 62.042 0.337 RESID 488 (P): CB 32.218 32.218 32.548 -0.330 RESID 489 (Q): N 115.692 115.692 120.200 -4.508 RESID 489 (Q): HA 4.471 4.471 4.468 0.003 RESID 489 (Q): C 175.929 175.929 175.607 0.322 RESID 489 (Q): CA 54.200 54.200 54.467 -0.267 RESID 489 (Q): CB 31.296 31.296 31.611 -0.315 RESID 489 (Q): H 8.688 8.688 8.422 0.266 RESID 490 (A): N 124.403 124.403 126.366 -1.963 RESID 490 (A): HA 3.654 3.654 4.157 -0.503 RESID 490 (A): C 178.604 178.604 178.120 0.484 RESID 490 (A): CA 53.976 53.976 52.883 1.093 RESID 490 (A): CB 17.894 17.894 18.608 -0.714 RESID 490 (A): H 8.660 8.660 8.642 0.018 RESID 491 (G): N 112.651 112.651 113.603 -0.952 RESID 491 (G): C 174.870 174.870 174.081 0.789 RESID 491 (G): CA 44.979 44.979 44.735 0.244 RESID 491 (G): H 9.116 9.116 8.696 0.420 RESID 492 (D): N 121.686 121.686 120.608 1.078 RESID 492 (D): HA 4.602 4.602 4.856 -0.254 RESID 492 (D): C 175.548 175.548 174.727 0.821 RESID 492 (D): CA 55.636 55.636 53.693 1.943 RESID 492 (D): CB 41.879 41.879 42.510 -0.631 RESID 492 (D): H 8.171 8.171 7.897 0.274 RESID 493 (R): N 119.848 119.848 118.388 1.460 RESID 493 (R): HA 5.116 5.116 5.252 -0.136 RESID 493 (R): C 176.668 176.668 174.802 1.866 RESID 493 (R): CA 54.893 54.893 54.545 0.348 RESID 493 (R): CB 31.540 31.540 32.359 -0.819 RESID 493 (R): H 8.863 8.863 8.361 0.502 RESID 494 (F): N 119.514 119.514 118.509 1.005 RESID 494 (F): HA 6.168 6.168 5.719 0.449 RESID 494 (F): C 173.470 173.470 173.253 0.217 RESID 494 (F): CA 54.772 54.772 55.232 -0.460 RESID 494 (F): CB 45.207 45.207 42.979 2.228 RESID 494 (F): H 8.565 8.565 8.703 -0.138 RESID 495 (M): N 118.693 118.693 119.955 -1.262 RESID 495 (M): HA 5.158 5.158 4.887 0.271 RESID 495 (M): C 174.326 174.326 173.970 0.356 RESID 495 (M): CA 55.320 55.320 54.128 1.192 RESID 495 (M): CB 37.170 37.170 37.237 -0.067 RESID 495 (M): H 8.951 8.951 9.297 -0.346 RESID 496 (V): N 123.902 123.902 125.751 -1.849 RESID 496 (V): HA 4.869 4.869 4.261 0.608 RESID 496 (V): C 175.617 175.617 174.431 1.186 RESID 496 (V): CA 62.391 62.391 62.180 0.211 RESID 496 (V): CB 33.351 33.351 33.654 -0.303 RESID 496 (V): H 8.244 8.244 8.504 -0.260 RESID 497 (F): N 126.640 126.640 128.902 -2.262 RESID 497 (F): HA 4.857 4.857 4.678 0.179 RESID 497 (F): C 174.282 174.282 174.910 -0.628 RESID 497 (F): CA 57.527 57.527 57.389 0.138 RESID 497 (F): CB 42.877 42.877 40.478 2.399 RESID 497 (F): H 8.247 8.247 8.561 -0.314 RESID 498 (E): N 120.485 120.485 126.758 -6.273 RESID 498 (E): HA 4.274 4.274 4.136 0.138 RESID 498 (E): C 175.443 175.443 176.938 -1.495 RESID 498 (E): CA 57.167 57.167 57.325 -0.158 RESID 498 (E): CB 29.824 29.824 30.124 -0.300 RESID 498 (E): H 8.665 8.665 8.244 0.421 RESID 499 (D): N 119.698 119.698 119.733 -0.035 RESID 499 (D): HA 4.706 4.706 4.043 0.663 RESID 499 (D): CA 53.597 53.597 56.817 -3.220 RESID 499 (D): CB 42.242 42.242 39.476 2.766 RESID 499 (D): H 8.157 8.157 8.286 -0.129 RESID 500 (E): N 123.477 123.477 119.910 3.567 RESID 500 (E): HA 4.172 4.172 3.967 0.205 RESID 500 (E): C 177.182 177.182 178.582 -1.400 RESID 500 (E): CA 58.131 58.131 59.238 -1.107 RESID 500 (E): CB 29.985 29.985 29.551 0.434 RESID 500 (E): H 8.880 8.880 8.377 0.503 RESID 501 (K): N 121.327 121.327 119.079 2.248 RESID 501 (K): HA 4.785 4.785 4.044 0.741 RESID 501 (K): C 177.994 177.994 179.186 -1.192 RESID 501 (K): CA 58.206 58.206 58.946 -0.740 RESID 501 (K): CB 32.096 32.096 31.617 0.479 RESID 501 (K): H 8.424 8.424 8.150 0.274 RESID 502 (K): N 120.707 120.707 118.592 2.115 RESID 502 (K): HA 4.171 4.171 3.998 0.173 RESID 502 (K): C 177.100 177.100 178.771 -1.671 RESID 502 (K): CA 57.241 57.241 59.259 -2.018 RESID 502 (K): CB 32.595 32.595 31.879 0.716 RESID 502 (K): H 8.091 8.091 8.839 -0.748 RESID 503 (A): N 122.298 122.298 122.924 -0.626 RESID 503 (A): HA 3.924 3.924 4.039 -0.115 RESID 503 (A): C 177.986 177.986 179.619 -1.633 RESID 503 (A): CA 53.771 53.771 55.027 -1.256 RESID 503 (A): CB 18.791 18.791 18.097 0.694 RESID 503 (A): H 7.861 7.861 7.633 0.228 RESID 504 (R): N 118.387 118.387 119.373 -0.986 RESID 504 (R): HA 3.782 3.782 4.210 -0.428 RESID 504 (R): C 176.796 176.796 178.746 -1.950 RESID 504 (R): CA 57.397 57.397 58.923 -1.526 RESID 504 (R): CB 30.329 30.329 30.312 0.017 RESID 504 (R): H 8.050 8.050 8.682 -0.632 RESID 505 (Q): N 119.977 119.977 118.836 1.141 RESID 505 (Q): HA 4.729 4.729 4.131 0.598 RESID 505 (Q): C 177.193 177.193 178.095 -0.902 RESID 505 (Q): CA 57.228 57.228 58.184 -0.956 RESID 505 (Q): CB 29.115 29.115 28.446 0.669 RESID 505 (Q): H 8.094 8.094 7.920 0.174 RESID 506 (I): N 121.055 121.055 115.859 5.196 RESID 506 (I): HA 4.024 4.024 3.982 0.042 RESID 506 (I): C 177.411 177.411 176.675 0.736 RESID 506 (I): CA 62.366 62.366 62.285 0.081 RESID 506 (I): CB 37.954 37.954 38.594 -0.640 RESID 506 (I): H 8.079 8.079 7.961 0.118 RESID 507 (G): N 110.948 110.948 107.469 3.479 RESID 507 (G): C 174.601 174.601 173.801 0.800 RESID 507 (G): CA 46.128 46.128 45.180 0.948 RESID 507 (G): H 8.412 8.412 7.733 0.679 RESID 508 (E): N 120.252 120.252 120.878 -0.626 RESID 508 (E): HA 4.229 4.229 4.319 -0.090 RESID 508 (E): C 176.867 176.867 176.276 0.591 RESID 508 (E): CA 57.458 57.458 56.891 0.567 RESID 508 (E): CB 30.096 30.096 30.600 -0.504 RESID 508 (E): H 8.256 8.256 8.756 -0.500 RESID 509 (A): N 124.066 124.066 122.806 1.260 RESID 509 (A): HA 4.323 4.323 4.477 -0.154 RESID 509 (A): C 177.758 177.758 177.946 -0.188 RESID 509 (A): CA 53.013 53.013 52.215 0.798 RESID 509 (A): CB 19.054 19.054 18.535 0.519 RESID 509 (A): H 8.177 8.177 7.377 0.800 RESID 510 (R): N 119.208 119.208 126.089 -6.881 RESID 510 (R): HA 4.314 4.314 4.374 -0.060 RESID 510 (R): C 175.770 175.770 175.946 -0.176 RESID 510 (R): CA 56.569 56.569 56.308 0.261 RESID 510 (R): CB 30.565 30.565 31.026 -0.461 RESID 510 (R): H 8.218 8.218 8.529 -0.311 RESID 511 (A): N 125.888 125.888 123.317 2.571 RESID 511 (A): C 177.589 177.589 176.360 1.229 RESID 511 (A): CA 52.707 52.707 51.943 0.764 RESID 511 (A): CB 19.244 19.244 18.384 0.859 RESID 511 (A): H 8.441 8.441 8.165 0.276 RESID 512 (Q): N 119.628 119.628 121.356 -1.728 RESID 512 (Q): HA 4.373 4.373 4.007 0.366 RESID 512 (Q): C 175.828 175.828 174.208 1.620 RESID 512 (Q): CA 55.972 55.972 56.249 -0.277 RESID 512 (Q): CB 29.605 29.605 28.678 0.927 RESID 512 (Q): H 8.376 8.376 8.681 -0.305 RESID 513 (R): N 122.345 122.345 120.675 1.670 RESID 513 (R): HA 4.348 4.348 4.685 -0.337 RESID 513 (R): C 175.344 175.344 175.623 -0.279 RESID 513 (R): CA 56.302 56.302 55.252 1.050 RESID 513 (R): CB 30.748 30.748 31.467 -0.719 RESID 513 (R): H 8.314 8.314 8.450 -0.136 N HA C CA CB H RESID 402 (L): 2.487 0.217 0.224 -1.812 0.712 0.250 RESID 403 (L): 7.778 0.117 0.211 0.753 0.110 0.934 RESID 404 (V): 0.993 0.009 1.185 -0.223 -0.132 -0.243 RESID 405 (S): 4.388 -0.075 2.043 0.601 0.602 0.494 RESID 406 (E): -2.141 -0.359 1.253 -0.011 -0.102 -0.086 RESID 407 (M): -1.874 ----- 2.132 0.830 -1.546 -0.018 RESID 408 (E): -1.177 ----- 0.353 1.043 0.481 -0.151 RESID 409 (E): 0.166 -0.371 1.649 0.518 -1.342 -0.252 RESID 410 (L): -1.116 -0.233 1.412 0.445 1.170 -0.781 RESID 411 (K): 1.286 0.239 1.228 0.340 3.046 -0.231 RESID 412 (A): -0.740 -0.085 1.490 0.717 -0.748 -0.439 RESID 413 (N): -0.565 -0.033 0.216 0.818 -1.338 0.133 RESID 414 (P): ----- 0.027 0.294 0.079 0.119 ----- RESID 415 (N): -2.377 0.069 0.265 0.910 1.162 0.665 RESID 416 (R): -3.478 ----- 0.638 ----- ----- -0.073 RESID 417 (R): ----- ----- ----- 0.491 ----- ----- RESID 418 (A): -1.100 0.629 0.671 0.608 1.518 -0.300 RESID 419 (V): -2.348 0.031 1.201 -0.753 2.324 0.610 RESID 420 (G): 2.100 ----- 0.603 3.884 ----- -1.629 RESID 421 (T): -1.042 0.257 -1.353 -1.052 0.725 0.212 RESID 422 (V): -0.907 0.203 -0.053 -0.474 0.427 0.028 RESID 423 (I): 5.745 -0.072 -0.624 0.199 -0.265 0.576 RESID 424 (E): -2.512 -0.023 -1.390 0.280 -0.292 -0.489 RESID 425 (A): 0.226 -0.007 -0.876 1.134 1.087 0.287 RESID 426 (K): -6.704 -0.139 -1.111 0.661 -0.242 -0.088 RESID 427 (L): 4.574 -0.371 -0.508 0.410 -0.996 0.407 RESID 428 (D): 7.330 0.010 0.089 0.082 0.930 -0.561 RESID 429 (K): 2.712 -0.325 0.333 2.357 0.184 0.343 RESID 430 (G): -2.159 ----- 0.036 0.541 ----- -0.734 RESID 431 (R): -1.891 0.033 0.103 2.183 1.959 -0.478 RESID 432 (G): 3.597 ----- -0.441 -0.071 ----- 0.937 RESID 433 (P): ----- -0.083 1.090 0.786 1.370 ----- RESID 434 (V): 5.888 -0.482 -0.102 1.899 1.689 1.377 RESID 435 (A): -7.170 0.282 -1.452 0.331 1.608 -1.018 RESID 436 (T): -2.698 0.263 -0.627 -0.056 0.265 0.571 RESID 437 (L): 4.932 0.028 0.227 0.424 -1.020 0.595 RESID 438 (L): 0.135 -0.267 0.808 0.495 1.204 1.037 RESID 439 (V): 2.176 -0.568 0.787 1.464 -1.450 0.942 RESID 440 (Q): -0.873 0.124 -1.183 -0.068 1.486 0.848 RESID 441 (A): -0.181 0.272 -2.692 -1.640 3.294 -0.219 RESID 442 (G): 1.793 ----- -1.011 -0.249 ----- 0.447 RESID 443 (T): -5.846 0.603 -0.103 -0.250 0.557 -0.214 RESID 444 (L): 5.902 -0.205 -0.338 0.167 1.087 -0.020 RESID 445 (K): 1.945 0.276 0.978 0.552 -0.812 0.585 RESID 446 (V): -1.166 -0.474 0.511 2.610 1.065 -0.979 RESID 447 (G): 0.770 ----- 0.180 -0.105 ----- 0.470 RESID 448 (D): -0.809 -0.075 0.199 0.608 -0.836 0.369 RESID 449 (P): ----- -0.094 -0.298 -0.435 -0.798 ----- RESID 450 (I): 3.373 0.224 -0.399 -0.025 0.726 -0.341 RESID 451 (V): 1.318 -0.698 1.802 2.340 -0.594 -0.280 RESID 452 (V): -4.023 -0.242 -1.441 -0.765 -2.493 -1.085 RESID 453 (G): -3.229 ----- 1.006 0.661 ----- -0.269 RESID 454 (T): 10.788 0.739 0.141 -2.008 1.299 0.487 RESID 455 (T): -0.385 0.439 -0.081 -1.944 -0.342 1.326 RESID 456 (Y): -4.130 -0.241 -0.910 1.188 -0.919 0.698 RESID 457 (G): -3.637 ----- -0.401 0.734 ----- -0.637 RESID 458 (R): 3.544 0.044 0.913 0.460 -1.895 -0.588 RESID 459 (V): -1.336 -0.754 0.641 1.087 0.117 -0.347 RESID 460 (R): 2.127 -0.133 -0.334 0.626 -0.996 -0.129 RESID 461 (A): 0.064 -0.085 -0.234 0.525 -0.442 -0.803 RESID 462 (M): -3.222 0.254 0.093 1.258 1.837 0.258 RESID 463 (V): -5.312 0.130 1.193 0.725 1.606 0.203 RESID 464 (N): -1.566 -0.155 0.630 -0.121 -1.726 0.187 RESID 465 (D): -1.957 -0.061 -0.187 -0.239 -0.814 0.538 RESID 466 (S): 0.801 0.118 -0.208 -0.562 -0.069 -0.919 RESID 467 (G): 0.341 ----- 0.493 0.325 ----- 0.083 RESID 468 (R): 0.689 0.061 0.166 0.067 0.368 0.036 RESID 469 (R): -2.494 0.139 1.122 0.507 -0.208 0.005 RESID 470 (V): -4.691 -0.045 0.520 -0.200 -0.462 -0.671 RESID 471 (K): -0.099 0.031 0.839 0.025 0.284 0.315 RESID 472 (E): -3.833 0.322 -0.742 -1.060 0.539 -0.137 RESID 473 (A): -4.621 -0.063 -0.285 1.090 0.932 -0.004 RESID 474 (G): 2.201 ----- -1.716 1.926 ----- -0.551 RESID 475 (P): ----- -0.117 0.499 0.548 0.482 ----- RESID 476 (S): -2.185 -0.061 -0.073 0.507 -0.468 0.092 RESID 477 (M): 0.024 -0.040 ----- 1.176 -0.831 0.751 RESID 478 (P): ----- -0.002 1.730 -0.288 0.013 ----- RESID 479 (V): -0.515 -0.087 -0.716 -0.435 0.764 -0.068 RESID 480 (E): 2.081 0.003 0.850 0.217 0.827 0.151 RESID 481 (I): -0.233 0.571 0.157 -0.694 1.453 0.725 RESID 482 (T): -0.002 -0.618 0.106 0.252 -1.123 -0.285 RESID 483 (G): -2.450 ----- 1.531 -1.145 ----- 0.231 RESID 484 (L): -2.739 0.273 0.951 -1.230 0.462 -0.492 RESID 485 (H): 2.134 -0.116 0.097 1.736 -0.677 0.521 RESID 486 (D): -1.531 0.119 -1.493 -1.322 0.535 -0.280 RESID 487 (V): -1.937 -0.402 1.143 1.451 -0.156 0.337 RESID 488 (P): ----- 0.231 -3.337 0.337 -0.330 ----- RESID 489 (Q): -4.508 0.003 0.322 -0.267 -0.315 0.266 RESID 490 (A): -1.963 -0.503 0.484 1.093 -0.714 0.018 RESID 491 (G): -0.952 ----- 0.789 0.244 ----- 0.420 RESID 492 (D): 1.078 -0.254 0.821 1.943 -0.631 0.274 RESID 493 (R): 1.460 -0.136 1.866 0.348 -0.819 0.502 RESID 494 (F): 1.005 0.449 0.217 -0.460 2.228 -0.138 RESID 495 (M): -1.262 0.271 0.356 1.192 -0.067 -0.346 RESID 496 (V): -1.849 0.608 1.186 0.211 -0.303 -0.260 RESID 497 (F): -2.262 0.179 -0.628 0.138 2.399 -0.314 RESID 498 (E): -6.273 0.138 -1.495 -0.158 -0.300 0.421 RESID 499 (D): -0.035 0.663 ----- -3.220 2.766 -0.129 RESID 500 (E): 3.567 0.205 -1.400 -1.107 0.434 0.503 RESID 501 (K): 2.248 0.741 -1.192 -0.740 0.479 0.274 RESID 502 (K): 2.115 0.173 -1.671 -2.018 0.716 -0.748 RESID 503 (A): -0.626 -0.115 -1.633 -1.256 0.694 0.228 RESID 504 (R): -0.986 -0.428 -1.950 -1.526 0.017 -0.632 RESID 505 (Q): 1.141 0.598 -0.902 -0.956 0.669 0.174 RESID 506 (I): 5.196 0.042 0.736 0.081 -0.640 0.118 RESID 507 (G): 3.479 ----- 0.800 0.948 ----- 0.679 RESID 508 (E): -0.626 -0.090 0.591 0.567 -0.504 -0.500 RESID 509 (A): 1.260 -0.154 -0.188 0.798 0.519 0.800 RESID 510 (R): -6.881 -0.060 -0.176 0.261 -0.461 -0.311 RESID 511 (A): 2.571 ----- 1.229 0.764 0.859 0.276 RESID 512 (Q): -1.728 0.366 1.620 -0.277 0.927 -0.305 RESID 513 (R): 1.670 -0.337 -0.279 1.050 -0.719 -0.136 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 105 Average Difference: 0.131 +/- 3.219 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 120 Average Difference: -0.041 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 110 Average Difference: -0.070 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 112 Average Difference: -0.239 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 99 Average Difference: -0.235 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 105 Average Difference: -0.041 +/- 0.541 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.334 -0.435 RESID 401 (I): C 171.766 171.766 176.425 -4.659 RESID 401 (I): CA 60.690 60.690 60.059 0.631 RESID 401 (I): CB 38.966 38.966 39.358 -0.392 RESID 402 (L): N 126.710 126.710 123.759 2.951 RESID 402 (L): HA 4.481 4.481 3.991 0.490 RESID 402 (L): C 176.274 176.274 176.265 0.009 RESID 402 (L): CA 55.116 55.116 57.384 -2.268 RESID 402 (L): CB 42.739 42.739 40.389 2.350 RESID 402 (L): H 8.534 8.534 8.656 -0.122 RESID 403 (L): N 125.297 125.297 116.584 8.713 RESID 403 (L): HA 4.416 4.416 4.582 -0.166 RESID 403 (L): C 177.291 177.291 178.045 -0.754 RESID 403 (L): CA 55.240 55.240 55.047 0.193 RESID 403 (L): CB 42.533 42.533 43.263 -0.730 RESID 403 (L): H 8.549 8.549 8.160 0.389 RESID 404 (V): N 121.507 121.507 117.508 3.999 RESID 404 (V): HA 4.133 4.133 3.624 0.509 RESID 404 (V): C 176.497 176.497 176.647 -0.150 RESID 404 (V): CA 62.923 62.923 64.978 -2.055 RESID 404 (V): CB 32.845 32.845 31.096 1.749 RESID 404 (V): H 8.245 8.245 8.089 0.156 RESID 405 (S): N 118.255 118.255 113.571 4.684 RESID 405 (S): HA 4.461 4.461 4.607 -0.146 RESID 405 (S): C 175.239 175.239 173.273 1.966 RESID 405 (S): CA 58.912 58.912 58.333 0.579 RESID 405 (S): CB 63.797 63.797 64.931 -1.134 RESID 405 (S): H 8.364 8.364 8.103 0.261 RESID 406 (E): N 122.679 122.679 123.150 -0.471 RESID 406 (E): HA 4.337 4.337 4.379 -0.042 RESID 406 (E): C 176.278 176.278 175.766 0.512 RESID 406 (E): CA 56.211 56.211 56.226 -0.015 RESID 406 (E): CB 30.577 30.577 28.543 2.034 RESID 406 (E): H 8.373 8.373 7.622 0.751 RESID 407 (M): N 122.781 122.781 121.384 1.397 RESID 407 (M): C 176.304 176.304 176.437 -0.133 RESID 407 (M): CA 56.496 56.496 54.851 1.645 RESID 407 (M): CB 32.794 32.794 33.609 -0.815 RESID 407 (M): H 8.413 8.413 8.219 0.194 RESID 408 (E): N 123.670 123.670 119.761 3.909 RESID 408 (E): C 175.311 175.311 174.758 0.553 RESID 408 (E): CA 56.228 56.228 56.250 -0.022 RESID 408 (E): CB 33.082 33.082 30.790 2.292 RESID 408 (E): H 8.323 8.323 7.974 0.349 RESID 409 (E): N 122.724 122.724 124.403 -1.679 RESID 409 (E): HA 4.155 4.155 4.485 -0.330 RESID 409 (E): C 177.262 177.262 175.862 1.400 RESID 409 (E): CA 56.593 56.593 56.213 0.380 RESID 409 (E): CB 30.282 30.282 29.865 0.417 RESID 409 (E): H 8.471 8.471 8.358 0.113 RESID 410 (L): N 121.404 121.404 121.277 0.127 RESID 410 (L): HA 4.249 4.249 4.684 -0.435 RESID 410 (L): C 177.925 177.925 177.568 0.357 RESID 410 (L): CA 56.119 56.119 55.516 0.603 RESID 410 (L): CB 42.249 42.249 42.409 -0.160 RESID 410 (L): H 8.100 8.100 8.178 -0.078 RESID 411 (K): N 119.826 119.826 119.762 0.064 RESID 411 (K): HA 4.227 4.227 3.919 0.308 RESID 411 (K): C 176.632 176.632 176.035 0.597 RESID 411 (K): CA 56.971 56.971 57.936 -0.965 RESID 411 (K): CB 32.728 32.728 31.607 1.121 RESID 411 (K): H 7.962 7.962 8.315 -0.353 RESID 412 (A): N 122.563 122.563 122.293 0.270 RESID 412 (A): HA 4.310 4.310 4.413 -0.103 RESID 412 (A): C 177.179 177.179 175.400 1.779 RESID 412 (A): CA 52.622 52.622 53.146 -0.524 RESID 412 (A): CB 19.242 19.242 19.672 -0.430 RESID 412 (A): H 7.977 7.977 7.847 0.130 RESID 413 (N): N 118.010 118.010 122.137 -4.127 RESID 413 (N): HA 4.977 4.977 4.899 0.078 RESID 413 (N): C 173.661 173.661 174.151 -0.490 RESID 413 (N): CA 51.441 51.441 50.536 0.905 RESID 413 (N): CB 39.319 39.319 39.796 -0.477 RESID 413 (N): H 8.158 8.158 8.377 -0.219 RESID 414 (P): HA 4.463 4.463 4.624 -0.161 RESID 414 (P): C 177.000 177.000 175.917 1.083 RESID 414 (P): CA 63.826 63.826 62.134 1.692 RESID 414 (P): CB 32.296 32.296 31.341 0.955 RESID 415 (N): N 117.466 117.466 119.908 -2.442 RESID 415 (N): HA 4.766 4.766 4.546 0.220 RESID 415 (N): C 174.947 174.947 175.622 -0.675 RESID 415 (N): CA 53.594 53.594 53.458 0.136 RESID 415 (N): CB 38.968 38.968 38.336 0.632 RESID 415 (N): H 8.493 8.493 7.696 0.797 RESID 416 (R): N 121.674 121.674 124.205 -2.531 RESID 416 (R): C 176.283 176.283 176.015 0.268 RESID 416 (R): H 8.380 8.380 8.773 -0.393 RESID 417 (R): CA 56.858 56.858 56.549 0.309 RESID 418 (A): N 121.563 121.563 122.159 -0.596 RESID 418 (A): HA 5.141 5.141 4.780 0.361 RESID 418 (A): C 176.129 176.129 175.365 0.764 RESID 418 (A): CA 52.411 52.411 52.085 0.326 RESID 418 (A): CB 20.792 20.792 21.444 -0.652 RESID 418 (A): H 7.802 7.802 7.524 0.278 RESID 419 (V): N 112.963 112.963 116.275 -3.312 RESID 419 (V): HA 4.578 4.578 4.298 0.280 RESID 419 (V): C 174.798 174.798 173.959 0.839 RESID 419 (V): CA 59.040 59.040 59.304 -0.264 RESID 419 (V): CB 36.746 36.746 34.009 2.737 RESID 419 (V): H 8.094 8.094 8.106 -0.012 RESID 420 (G): N 108.327 108.327 106.945 1.382 RESID 420 (G): C 172.607 172.607 172.664 -0.057 RESID 420 (G): CA 47.293 47.293 43.144 4.149 RESID 420 (G): H 6.735 6.735 8.456 -1.721 RESID 421 (T): N 115.084 115.084 117.654 -2.570 RESID 421 (T): HA 5.538 5.538 5.266 0.272 RESID 421 (T): C 173.094 173.094 174.307 -1.213 RESID 421 (T): CA 60.284 60.284 61.265 -0.981 RESID 421 (T): CB 72.626 72.626 71.263 1.363 RESID 421 (T): H 8.493 8.493 8.174 0.320 RESID 422 (V): N 123.561 123.561 124.568 -1.007 RESID 422 (V): HA 4.289 4.289 4.093 0.196 RESID 422 (V): C 176.668 176.668 176.743 -0.075 RESID 422 (V): CA 62.373 62.373 62.699 -0.326 RESID 422 (V): CB 32.604 32.604 31.759 0.845 RESID 422 (V): H 8.909 8.909 8.866 0.043 RESID 423 (I): N 129.529 129.529 121.509 8.020 RESID 423 (I): HA 4.191 4.191 4.283 -0.092 RESID 423 (I): C 175.489 175.489 175.382 0.107 RESID 423 (I): CA 62.701 62.701 62.335 0.366 RESID 423 (I): CB 38.543 38.543 38.913 -0.370 RESID 423 (I): H 9.484 9.484 8.941 0.543 RESID 424 (E): N 115.134 115.134 117.180 -2.046 RESID 424 (E): HA 4.577 4.577 4.556 0.021 RESID 424 (E): C 172.808 172.808 174.073 -1.265 RESID 424 (E): CA 55.145 55.145 54.642 0.503 RESID 424 (E): CB 32.739 32.739 33.283 -0.544 RESID 424 (E): H 7.507 7.507 7.873 -0.366 RESID 425 (A): N 123.872 123.872 123.629 0.243 RESID 425 (A): HA 5.054 5.054 4.931 0.123 RESID 425 (A): C 174.981 174.981 176.163 -1.182 RESID 425 (A): CA 52.580 52.580 51.171 1.409 RESID 425 (A): CB 23.205 23.205 21.945 1.260 RESID 425 (A): H 8.786 8.786 8.444 0.342 RESID 426 (K): N 116.507 116.507 123.169 -6.662 RESID 426 (K): HA 4.642 4.642 4.751 -0.109 RESID 426 (K): C 172.964 172.964 174.155 -1.191 RESID 426 (K): CA 55.610 55.610 55.073 0.537 RESID 426 (K): CB 35.341 35.341 35.053 0.288 RESID 426 (K): H 8.811 8.811 8.804 0.007 RESID 427 (L): N 121.403 121.403 117.460 3.943 RESID 427 (L): HA 4.336 4.336 4.609 -0.273 RESID 427 (L): C 175.174 175.174 175.635 -0.461 RESID 427 (L): CA 54.409 54.409 54.397 0.012 RESID 427 (L): CB 42.304 42.304 42.782 -0.478 RESID 427 (L): H 8.679 8.679 8.262 0.417 RESID 428 (D): N 129.184 129.184 122.847 6.337 RESID 428 (D): HA 4.869 4.869 4.835 0.034 RESID 428 (D): C 176.706 176.706 176.544 0.162 RESID 428 (D): CA 53.081 53.081 53.045 0.036 RESID 428 (D): CB 44.915 44.915 43.830 1.085 RESID 428 (D): H 7.866 7.866 8.100 -0.234 RESID 429 (K): N 128.220 128.220 125.699 2.521 RESID 429 (K): HA 3.934 3.934 4.253 -0.319 RESID 429 (K): C 177.139 177.139 176.702 0.437 RESID 429 (K): CA 59.722 59.722 57.148 2.574 RESID 429 (K): CB 32.136 32.136 31.817 0.319 RESID 429 (K): H 9.075 9.075 8.735 0.340 RESID 430 (G): N 106.130 106.130 108.311 -2.181 RESID 430 (G): C 175.537 175.537 174.803 0.734 RESID 430 (G): CA 45.719 45.719 45.189 0.530 RESID 430 (G): H 8.404 8.404 8.698 -0.294 RESID 431 (R): N 118.497 118.497 120.090 -1.593 RESID 431 (R): HA 4.473 4.473 4.449 0.024 RESID 431 (R): C 176.815 176.815 176.071 0.744 RESID 431 (R): CA 56.791 56.791 56.060 0.731 RESID 431 (R): CB 32.896 32.896 31.515 1.381 RESID 431 (R): H 8.565 8.565 8.731 -0.166 RESID 432 (G): N 110.434 110.434 107.212 3.222 RESID 432 (G): C 171.330 171.330 171.773 -0.443 RESID 432 (G): CA 44.341 44.341 44.247 0.094 RESID 432 (G): H 8.430 8.430 7.514 0.916 RESID 433 (P): HA 4.473 4.473 4.409 0.064 RESID 433 (P): C 176.837 176.837 175.859 0.978 RESID 433 (P): CA 64.075 64.075 63.805 0.270 RESID 433 (P): CB 32.588 32.588 31.151 1.437 RESID 434 (V): N 125.536 125.536 118.793 6.743 RESID 434 (V): HA 4.847 4.847 5.305 -0.458 RESID 434 (V): C 174.210 174.210 173.978 0.232 RESID 434 (V): CA 60.942 60.942 58.750 2.192 RESID 434 (V): CB 35.629 35.629 35.419 0.210 RESID 434 (V): H 9.393 9.393 7.936 1.457 RESID 435 (A): N 122.274 122.274 127.249 -4.975 RESID 435 (A): HA 5.141 5.141 5.080 0.061 RESID 435 (A): C 175.185 175.185 176.194 -1.009 RESID 435 (A): CA 50.583 50.583 50.506 0.077 RESID 435 (A): CB 23.358 23.358 22.051 1.307 RESID 435 (A): H 7.862 7.862 8.515 -0.653 RESID 436 (T): N 120.389 120.389 122.849 -2.460 RESID 436 (T): HA 5.075 5.075 4.816 0.259 RESID 436 (T): C 173.384 173.384 174.194 -0.810 RESID 436 (T): CA 62.266 62.266 62.969 -0.703 RESID 436 (T): CB 68.601 68.601 68.585 0.016 RESID 436 (T): H 9.300 9.300 8.583 0.717 RESID 437 (L): N 129.246 129.246 123.918 5.328 RESID 437 (L): HA 4.963 4.963 5.146 -0.183 RESID 437 (L): C 174.427 174.427 174.153 0.274 RESID 437 (L): CA 53.254 53.254 53.191 0.063 RESID 437 (L): CB 43.704 43.704 45.206 -1.502 RESID 437 (L): H 9.741 9.741 9.249 0.492 RESID 438 (L): N 121.565 121.565 121.567 -0.002 RESID 438 (L): HA 4.498 4.498 5.151 -0.653 RESID 438 (L): C 176.449 176.449 175.280 1.169 RESID 438 (L): CA 53.668 53.668 53.144 0.524 RESID 438 (L): CB 44.206 44.206 43.941 0.265 RESID 438 (L): H 9.071 9.071 8.974 0.097 RESID 439 (V): N 129.389 129.389 126.487 2.902 RESID 439 (V): HA 3.884 3.884 4.326 -0.442 RESID 439 (V): C 176.014 176.014 174.983 1.031 RESID 439 (V): CA 64.536 64.536 62.525 2.011 RESID 439 (V): CB 31.478 31.478 33.292 -1.815 RESID 439 (V): H 8.876 8.876 8.100 0.776 RESID 440 (Q): N 127.140 127.140 128.488 -1.348 RESID 440 (Q): HA 4.563 4.563 4.478 0.085 RESID 440 (Q): C 175.808 175.808 175.930 -0.122 RESID 440 (Q): CA 56.943 56.943 56.514 0.429 RESID 440 (Q): CB 30.785 30.785 29.393 1.391 RESID 440 (Q): H 9.668 9.668 8.681 0.987 RESID 441 (A): N 121.269 121.269 121.403 -0.134 RESID 441 (A): HA 4.457 4.457 4.442 0.015 RESID 441 (A): C 175.327 175.327 177.354 -2.027 RESID 441 (A): CA 52.156 52.156 52.281 -0.125 RESID 441 (A): CB 22.033 22.033 19.258 2.775 RESID 441 (A): H 7.953 7.953 8.014 -0.061 RESID 442 (G): N 107.036 107.036 106.453 0.583 RESID 442 (G): C 171.699 171.699 172.728 -1.029 RESID 442 (G): CA 44.880 44.880 45.139 -0.259 RESID 442 (G): H 8.432 8.432 7.883 0.549 RESID 443 (T): N 110.749 110.749 117.461 -6.712 RESID 443 (T): HA 5.415 5.415 4.660 0.755 RESID 443 (T): C 173.088 173.088 173.369 -0.281 RESID 443 (T): CA 61.276 61.276 61.950 -0.674 RESID 443 (T): CB 72.206 72.206 70.878 1.328 RESID 443 (T): H 7.749 7.749 8.100 -0.351 RESID 444 (L): N 130.790 130.790 126.828 3.962 RESID 444 (L): HA 4.547 4.547 4.661 -0.114 RESID 444 (L): C 174.350 174.350 174.217 0.133 RESID 444 (L): CA 53.849 53.849 53.937 -0.088 RESID 444 (L): CB 46.043 46.043 44.230 1.813 RESID 444 (L): H 9.181 9.181 9.142 0.039 RESID 445 (K): N 125.446 125.446 125.392 0.054 RESID 445 (K): HA 5.111 5.111 5.087 0.024 RESID 445 (K): C 176.354 176.354 175.465 0.889 RESID 445 (K): CA 55.145 55.145 53.909 1.236 RESID 445 (K): CB 35.861 35.861 37.159 -1.298 RESID 445 (K): H 9.093 9.093 9.479 -0.386 RESID 446 (V): N 119.855 119.855 120.146 -0.291 RESID 446 (V): HA 3.399 3.399 3.831 -0.432 RESID 446 (V): C 176.855 176.855 175.904 0.951 RESID 446 (V): CA 65.721 65.721 63.661 2.060 RESID 446 (V): CB 31.829 31.829 30.632 1.197 RESID 446 (V): H 7.610 7.610 8.634 -1.024 RESID 447 (G): N 116.956 116.956 115.354 1.602 RESID 447 (G): C 174.492 174.492 174.380 0.112 RESID 447 (G): CA 44.692 44.692 44.849 -0.157 RESID 447 (G): H 9.215 9.215 8.865 0.350 RESID 448 (D): N 123.061 123.061 123.894 -0.833 RESID 448 (D): HA 4.990 4.990 4.886 0.104 RESID 448 (D): C 174.800 174.800 174.527 0.273 RESID 448 (D): CA 53.729 53.729 53.580 0.149 RESID 448 (D): CB 40.529 40.529 41.533 -1.004 RESID 448 (D): H 8.114 8.114 7.773 0.341 RESID 449 (P): HA 5.053 5.053 4.828 0.225 RESID 449 (P): C 175.965 175.965 175.655 0.310 RESID 449 (P): CA 62.189 62.189 62.589 -0.400 RESID 449 (P): CB 31.562 31.562 31.332 0.230 RESID 450 (I): N 119.436 119.436 119.787 -0.351 RESID 450 (I): HA 5.297 5.297 4.661 0.636 RESID 450 (I): C 173.654 173.654 174.272 -0.618 RESID 450 (I): CA 59.550 59.550 58.581 0.969 RESID 450 (I): CB 43.329 43.329 42.298 1.031 RESID 450 (I): H 8.655 8.655 8.650 0.005 RESID 451 (V): N 124.081 124.081 122.964 1.117 RESID 451 (V): HA 4.667 4.667 5.271 -0.604 RESID 451 (V): C 175.310 175.310 173.885 1.425 RESID 451 (V): CA 61.888 61.888 60.022 1.866 RESID 451 (V): CB 34.196 34.196 34.403 -0.207 RESID 451 (V): H 8.634 8.634 8.014 0.620 RESID 452 (V): N 124.711 124.711 128.319 -3.608 RESID 452 (V): HA 4.892 4.892 5.045 -0.153 RESID 452 (V): C 174.357 174.357 176.649 -2.292 RESID 452 (V): CA 59.552 59.552 59.855 -0.303 RESID 452 (V): CB 33.000 33.000 33.443 -0.443 RESID 452 (V): H 8.188 8.188 9.215 -1.027 RESID 453 (G): N 115.346 115.346 118.514 -3.168 RESID 453 (G): C 175.882 175.882 175.398 0.484 RESID 453 (G): CA 47.190 47.190 46.307 0.883 RESID 453 (G): H 8.624 8.624 9.024 -0.400 RESID 454 (T): N 118.350 118.350 111.335 7.015 RESID 454 (T): HA 4.542 4.542 3.887 0.655 RESID 454 (T): C 174.449 174.449 174.056 0.393 RESID 454 (T): CA 61.494 61.494 64.206 -2.712 RESID 454 (T): CB 69.003 69.003 68.395 0.608 RESID 454 (T): H 9.178 9.178 8.779 0.399 RESID 455 (T): N 118.515 118.515 118.625 -0.110 RESID 455 (T): HA 5.069 5.069 4.581 0.488 RESID 455 (T): C 172.905 172.905 172.906 -0.001 RESID 455 (T): CA 60.249 60.249 61.865 -1.616 RESID 455 (T): CB 70.321 70.321 70.226 0.095 RESID 455 (T): H 8.861 8.861 7.609 1.252 RESID 456 (Y): N 118.020 118.020 122.739 -4.719 RESID 456 (Y): HA 5.469 5.469 5.726 -0.257 RESID 456 (Y): C 173.540 173.540 174.887 -1.347 RESID 456 (Y): CA 56.060 56.060 54.866 1.194 RESID 456 (Y): CB 40.429 40.429 40.806 -0.377 RESID 456 (Y): H 8.963 8.963 8.255 0.708 RESID 457 (G): N 105.066 105.066 108.757 -3.691 RESID 457 (G): C 171.432 171.432 171.832 -0.400 RESID 457 (G): CA 45.962 45.962 45.493 0.469 RESID 457 (G): H 8.628 8.628 9.065 -0.437 RESID 458 (R): N 122.757 122.757 119.599 3.158 RESID 458 (R): HA 5.177 5.177 5.333 -0.156 RESID 458 (R): C 175.536 175.536 174.781 0.755 RESID 458 (R): CA 54.985 54.985 54.638 0.347 RESID 458 (R): CB 32.991 32.991 34.756 -1.765 RESID 458 (R): H 7.718 7.718 8.089 -0.371 RESID 459 (V): N 122.971 122.971 125.634 -2.663 RESID 459 (V): HA 3.794 3.794 4.411 -0.617 RESID 459 (V): C 177.039 177.039 176.440 0.599 RESID 459 (V): CA 64.846 64.846 64.075 0.771 RESID 459 (V): CB 31.687 31.687 31.472 0.215 RESID 459 (V): H 8.537 8.537 8.610 -0.073 RESID 460 (R): N 132.495 132.495 130.716 1.779 RESID 460 (R): HA 4.406 4.406 4.383 0.023 RESID 460 (R): C 175.346 175.346 175.646 -0.300 RESID 460 (R): CA 57.357 57.357 56.949 0.408 RESID 460 (R): CB 30.860 30.860 31.249 -0.389 RESID 460 (R): H 8.795 8.795 8.897 -0.102 RESID 461 (A): N 119.625 119.625 118.413 1.212 RESID 461 (A): HA 4.442 4.442 4.598 -0.156 RESID 461 (A): C 174.955 174.955 175.426 -0.471 RESID 461 (A): CA 51.575 51.575 50.512 1.063 RESID 461 (A): CB 21.596 21.596 21.858 -0.262 RESID 461 (A): H 7.486 7.486 8.328 -0.842 RESID 462 (M): N 118.846 118.846 122.073 -3.227 RESID 462 (M): HA 5.278 5.278 4.957 0.321 RESID 462 (M): C 174.393 174.393 174.233 0.160 RESID 462 (M): CA 55.208 55.208 53.605 1.603 RESID 462 (M): CB 37.847 37.847 35.327 2.520 RESID 462 (M): H 8.608 8.608 8.361 0.247 RESID 463 (V): N 121.950 121.950 127.991 -6.041 RESID 463 (V): HA 4.975 4.975 4.820 0.155 RESID 463 (V): C 175.852 175.852 174.521 1.331 RESID 463 (V): CA 60.262 60.262 60.332 -0.070 RESID 463 (V): CB 35.492 35.492 33.875 1.617 RESID 463 (V): H 8.768 8.768 8.545 0.223 RESID 464 (N): N 123.438 123.438 125.495 -2.057 RESID 464 (N): HA 5.032 5.032 5.158 -0.126 RESID 464 (N): C 176.659 176.659 176.240 0.419 RESID 464 (N): CA 51.436 51.436 51.751 -0.315 RESID 464 (N): CB 39.095 39.095 40.373 -1.278 RESID 464 (N): H 8.765 8.765 8.629 0.136 RESID 465 (D): N 117.873 117.873 119.587 -1.714 RESID 465 (D): HA 4.395 4.395 4.438 -0.043 RESID 465 (D): C 177.198 177.198 177.429 -0.231 RESID 465 (D): CA 56.335 56.335 56.620 -0.285 RESID 465 (D): CB 39.901 39.901 40.645 -0.744 RESID 465 (D): H 9.043 9.043 8.450 0.593 RESID 466 (S): N 114.151 114.151 113.466 0.685 RESID 466 (S): HA 4.703 4.703 4.500 0.203 RESID 466 (S): C 174.942 174.942 175.290 -0.348 RESID 466 (S): CA 58.281 58.281 59.026 -0.745 RESID 466 (S): CB 63.943 63.943 64.001 -0.058 RESID 466 (S): H 7.811 7.811 8.699 -0.888 RESID 467 (G): N 109.342 109.342 108.625 0.717 RESID 467 (G): C 174.075 174.075 173.537 0.538 RESID 467 (G): CA 45.700 45.700 45.196 0.504 RESID 467 (G): H 8.317 8.317 8.179 0.138 RESID 468 (R): N 120.971 120.971 120.023 0.948 RESID 468 (R): HA 4.461 4.461 4.465 -0.003 RESID 468 (R): C 175.624 175.624 175.443 0.181 RESID 468 (R): CA 55.003 55.003 54.277 0.726 RESID 468 (R): CB 31.231 31.231 31.071 0.160 RESID 468 (R): H 7.861 7.861 7.771 0.090 RESID 469 (R): N 123.800 123.800 127.348 -3.548 RESID 469 (R): HA 4.861 4.861 5.048 -0.187 RESID 469 (R): C 177.027 177.027 175.621 1.406 RESID 469 (R): CA 56.566 56.566 55.553 1.013 RESID 469 (R): CB 30.274 30.274 30.402 -0.128 RESID 469 (R): H 8.631 8.631 8.684 -0.053 RESID 470 (V): N 117.176 117.176 124.383 -7.207 RESID 470 (V): HA 4.772 4.772 4.718 0.054 RESID 470 (V): C 175.117 175.117 175.002 0.115 RESID 470 (V): CA 59.521 59.521 59.316 0.205 RESID 470 (V): CB 35.763 35.763 34.729 1.034 RESID 470 (V): H 8.283 8.283 8.862 -0.579 RESID 471 (K): N 118.230 118.230 118.236 -0.006 RESID 471 (K): HA 4.541 4.541 4.338 0.203 RESID 471 (K): C 176.123 176.123 175.480 0.643 RESID 471 (K): CA 56.730 56.730 58.055 -1.325 RESID 471 (K): CB 34.015 34.015 33.265 0.750 RESID 471 (K): H 8.757 8.757 8.473 0.284 RESID 472 (E): N 115.807 115.807 115.918 -0.111 RESID 472 (E): HA 5.285 5.285 5.164 0.121 RESID 472 (E): C 173.673 173.673 174.387 -0.714 RESID 472 (E): CA 54.554 54.554 54.338 0.216 RESID 472 (E): CB 33.394 33.394 32.967 0.427 RESID 472 (E): H 7.447 7.447 7.472 -0.025 RESID 473 (A): N 123.402 123.402 122.682 0.720 RESID 473 (A): HA 4.752 4.752 4.686 0.066 RESID 473 (A): C 175.198 175.198 175.364 -0.166 RESID 473 (A): CA 52.284 52.284 51.045 1.239 RESID 473 (A): CB 23.482 23.482 22.630 0.852 RESID 473 (A): H 9.133 9.133 9.020 0.113 RESID 474 (G): N 111.104 111.104 106.919 4.185 RESID 474 (G): C 170.713 170.713 172.159 -1.446 RESID 474 (G): CA 43.689 43.689 41.895 1.794 RESID 474 (G): H 7.946 7.946 8.538 -0.592 RESID 475 (P): HA 4.311 4.311 4.293 0.018 RESID 475 (P): C 177.714 177.714 177.267 0.447 RESID 475 (P): CA 63.737 63.737 63.385 0.352 RESID 475 (P): CB 32.731 32.731 32.159 0.572 RESID 476 (S): N 112.937 112.937 111.190 1.747 RESID 476 (S): HA 4.112 4.112 3.985 0.127 RESID 476 (S): C 173.248 173.248 173.541 -0.293 RESID 476 (S): CA 60.499 60.499 59.789 0.710 RESID 476 (S): CB 62.436 62.436 62.531 -0.095 RESID 476 (S): H 8.696 8.696 8.714 -0.018 RESID 477 (M): N 121.086 121.086 120.665 0.421 RESID 477 (M): HA 4.998 4.998 5.004 -0.006 RESID 477 (M): CA 53.511 53.511 53.017 0.494 RESID 477 (M): CB 34.476 34.476 35.567 -1.091 RESID 477 (M): H 8.033 8.033 7.462 0.571 RESID 478 (P): HA 5.390 5.390 5.512 -0.122 RESID 478 (P): C 177.707 177.707 175.910 1.797 RESID 478 (P): CA 62.194 62.194 62.155 0.039 RESID 478 (P): CB 31.662 31.662 31.545 0.117 RESID 479 (V): N 116.453 116.453 118.255 -1.802 RESID 479 (V): HA 4.948 4.948 4.960 -0.012 RESID 479 (V): C 173.456 173.456 174.126 -0.670 RESID 479 (V): CA 58.807 58.807 59.549 -0.742 RESID 479 (V): CB 36.283 36.283 36.013 0.270 RESID 479 (V): H 8.824 8.824 8.936 -0.112 RESID 480 (E): N 124.770 124.770 121.755 3.015 RESID 480 (E): HA 5.167 5.167 5.356 -0.189 RESID 480 (E): C 177.424 177.424 176.657 0.767 RESID 480 (E): CA 55.139 55.139 54.748 0.391 RESID 480 (E): CB 31.745 31.745 31.342 0.403 RESID 480 (E): H 9.124 9.124 8.957 0.167 RESID 481 (I): N 120.936 120.936 121.118 -0.182 RESID 481 (I): HA 5.706 5.706 5.063 0.643 RESID 481 (I): C 175.572 175.572 175.142 0.430 RESID 481 (I): CA 58.807 58.807 59.355 -0.548 RESID 481 (I): CB 42.002 42.002 40.163 1.839 RESID 481 (I): H 9.392 9.392 8.619 0.773 RESID 482 (T): N 110.801 110.801 110.919 -0.118 RESID 482 (T): HA 4.879 4.879 5.195 -0.316 RESID 482 (T): C 175.338 175.338 175.341 -0.003 RESID 482 (T): CA 59.659 59.659 60.069 -0.410 RESID 482 (T): CB 71.259 71.259 72.399 -1.140 RESID 482 (T): H 7.750 7.750 7.974 -0.224 RESID 483 (G): N 107.028 107.028 108.748 -1.720 RESID 483 (G): C 175.915 175.915 174.385 1.530 RESID 483 (G): CA 44.838 44.838 46.344 -1.506 RESID 483 (G): H 9.118 9.118 8.836 0.282 RESID 484 (L): N 119.085 119.085 121.278 -2.193 RESID 484 (L): HA 4.438 4.438 4.171 0.267 RESID 484 (L): C 177.210 177.210 176.463 0.747 RESID 484 (L): CA 54.843 54.843 55.547 -0.704 RESID 484 (L): CB 42.905 42.905 42.267 0.638 RESID 484 (L): H 7.635 7.635 8.164 -0.529 RESID 485 (H): N 117.566 117.566 114.718 2.848 RESID 485 (H): HA 4.206 4.206 4.285 -0.079 RESID 485 (H): C 173.625 173.625 173.539 0.086 RESID 485 (H): CA 58.759 58.759 56.870 1.889 RESID 485 (H): CB 28.844 28.844 29.500 -0.656 RESID 485 (H): H 8.685 8.685 8.096 0.589 RESID 486 (D): N 115.776 115.776 116.440 -0.664 RESID 486 (D): HA 4.821 4.821 4.641 0.180 RESID 486 (D): C 172.539 172.539 173.649 -1.110 RESID 486 (D): CA 51.249 51.249 52.675 -1.425 RESID 486 (D): CB 44.172 44.172 43.229 0.943 RESID 486 (D): H 7.558 7.558 7.864 -0.306 RESID 487 (V): N 119.107 119.107 119.494 -0.387 RESID 487 (V): HA 3.923 3.923 4.473 -0.550 RESID 487 (V): C 175.504 175.504 174.334 1.170 RESID 487 (V): CA 61.101 61.101 59.898 1.203 RESID 487 (V): CB 32.566 32.566 32.522 0.044 RESID 487 (V): H 8.694 8.694 8.286 0.408 RESID 488 (P): HA 4.848 4.848 4.616 0.232 RESID 488 (P): C 172.542 172.542 175.460 -2.918 RESID 488 (P): CA 62.379 62.379 62.162 0.217 RESID 488 (P): CB 32.218 32.218 33.091 -0.873 RESID 489 (Q): N 115.692 115.692 117.400 -1.708 RESID 489 (Q): HA 4.471 4.471 4.483 -0.012 RESID 489 (Q): C 175.929 175.929 175.532 0.397 RESID 489 (Q): CA 54.200 54.200 54.249 -0.049 RESID 489 (Q): CB 31.296 31.296 31.027 0.269 RESID 489 (Q): H 8.688 8.688 8.443 0.245 RESID 490 (A): N 124.403 124.403 126.132 -1.729 RESID 490 (A): HA 3.654 3.654 4.167 -0.513 RESID 490 (A): C 178.604 178.604 177.965 0.639 RESID 490 (A): CA 53.976 53.976 52.820 1.156 RESID 490 (A): CB 17.894 17.894 18.770 -0.876 RESID 490 (A): H 8.660 8.660 8.532 0.128 RESID 491 (G): N 112.651 112.651 112.751 -0.100 RESID 491 (G): C 174.870 174.870 174.266 0.604 RESID 491 (G): CA 44.979 44.979 44.844 0.135 RESID 491 (G): H 9.116 9.116 8.610 0.506 RESID 492 (D): N 121.686 121.686 120.759 0.927 RESID 492 (D): HA 4.602 4.602 4.766 -0.164 RESID 492 (D): C 175.548 175.548 174.930 0.618 RESID 492 (D): CA 55.636 55.636 54.331 1.306 RESID 492 (D): CB 41.879 41.879 42.513 -0.634 RESID 492 (D): H 8.171 8.171 7.747 0.424 RESID 493 (R): N 119.848 119.848 117.651 2.197 RESID 493 (R): HA 5.116 5.116 5.487 -0.371 RESID 493 (R): C 176.668 176.668 174.597 2.071 RESID 493 (R): CA 54.893 54.893 54.620 0.273 RESID 493 (R): CB 31.540 31.540 33.210 -1.670 RESID 493 (R): H 8.863 8.863 8.332 0.531 RESID 494 (F): N 119.514 119.514 117.234 2.280 RESID 494 (F): HA 6.168 6.168 5.800 0.368 RESID 494 (F): C 173.470 173.470 173.104 0.366 RESID 494 (F): CA 54.772 54.772 55.439 -0.667 RESID 494 (F): CB 45.207 45.207 42.969 2.238 RESID 494 (F): H 8.565 8.565 9.069 -0.504 RESID 495 (M): N 118.693 118.693 120.599 -1.906 RESID 495 (M): HA 5.158 5.158 4.766 0.392 RESID 495 (M): C 174.326 174.326 173.833 0.493 RESID 495 (M): CA 55.320 55.320 54.059 1.261 RESID 495 (M): CB 37.170 37.170 36.395 0.775 RESID 495 (M): H 8.951 8.951 8.479 0.472 RESID 496 (V): N 123.902 123.902 126.665 -2.763 RESID 496 (V): HA 4.869 4.869 4.228 0.641 RESID 496 (V): C 175.617 175.617 174.613 1.004 RESID 496 (V): CA 62.391 62.391 61.266 1.125 RESID 496 (V): CB 33.351 33.351 33.606 -0.255 RESID 496 (V): H 8.244 8.244 8.462 -0.218 RESID 497 (F): N 126.640 126.640 122.421 4.219 RESID 497 (F): HA 4.857 4.857 4.991 -0.134 RESID 497 (F): C 174.282 174.282 173.628 0.654 RESID 497 (F): CA 57.527 57.527 55.536 1.991 RESID 497 (F): CB 42.877 42.877 40.994 1.883 RESID 497 (F): H 8.247 8.247 7.490 0.757 RESID 498 (E): N 120.485 120.485 122.732 -2.247 RESID 498 (E): HA 4.274 4.274 4.718 -0.444 RESID 498 (E): C 175.443 175.443 177.187 -1.744 RESID 498 (E): CA 57.167 57.167 55.288 1.879 RESID 498 (E): CB 29.824 29.824 31.058 -1.234 RESID 498 (E): H 8.665 8.665 8.151 0.514 RESID 499 (D): N 119.698 119.698 127.462 -7.764 RESID 499 (D): HA 4.706 4.706 4.356 0.350 RESID 499 (D): CA 53.597 53.597 58.855 -5.258 RESID 499 (D): CB 42.242 42.242 41.341 0.901 RESID 499 (D): H 8.157 8.157 8.995 -0.838 RESID 500 (E): N 123.477 123.477 119.180 4.297 RESID 500 (E): HA 4.172 4.172 4.014 0.158 RESID 500 (E): C 177.182 177.182 178.832 -1.650 RESID 500 (E): CA 58.131 58.131 59.256 -1.125 RESID 500 (E): CB 29.985 29.985 29.048 0.937 RESID 500 (E): H 8.880 8.880 8.637 0.243 RESID 501 (K): N 121.327 121.327 119.754 1.573 RESID 501 (K): HA 4.785 4.785 4.039 0.746 RESID 501 (K): C 177.994 177.994 178.383 -0.389 RESID 501 (K): CA 58.206 58.206 59.565 -1.359 RESID 501 (K): CB 32.096 32.096 32.245 -0.149 RESID 501 (K): H 8.424 8.424 7.854 0.570 RESID 502 (K): N 120.707 120.707 120.256 0.451 RESID 502 (K): HA 4.171 4.171 4.024 0.147 RESID 502 (K): C 177.100 177.100 178.696 -1.596 RESID 502 (K): CA 57.241 57.241 58.864 -1.623 RESID 502 (K): CB 32.595 32.595 32.112 0.483 RESID 502 (K): H 8.091 8.091 8.340 -0.249 RESID 503 (A): N 122.298 122.298 121.415 0.883 RESID 503 (A): HA 3.924 3.924 4.066 -0.142 RESID 503 (A): C 177.986 177.986 179.544 -1.558 RESID 503 (A): CA 53.771 53.771 55.212 -1.441 RESID 503 (A): CB 18.791 18.791 18.258 0.533 RESID 503 (A): H 7.861 7.861 7.882 -0.021 RESID 504 (R): N 118.387 118.387 119.226 -0.839 RESID 504 (R): HA 3.782 3.782 4.196 -0.414 RESID 504 (R): C 176.796 176.796 178.574 -1.778 RESID 504 (R): CA 57.397 57.397 59.166 -1.769 RESID 504 (R): CB 30.329 30.329 30.211 0.118 RESID 504 (R): H 8.050 8.050 8.363 -0.313 RESID 505 (Q): N 119.977 119.977 117.716 2.261 RESID 505 (Q): HA 4.729 4.729 4.136 0.593 RESID 505 (Q): C 177.193 177.193 178.202 -1.009 RESID 505 (Q): CA 57.228 57.228 58.069 -0.841 RESID 505 (Q): CB 29.115 29.115 28.520 0.595 RESID 505 (Q): H 8.094 8.094 7.817 0.277 RESID 506 (I): N 121.055 121.055 117.398 3.657 RESID 506 (I): HA 4.024 4.024 4.019 0.005 RESID 506 (I): C 177.411 177.411 177.370 0.041 RESID 506 (I): CA 62.366 62.366 62.206 0.160 RESID 506 (I): CB 37.954 37.954 38.623 -0.669 RESID 506 (I): H 8.079 8.079 7.734 0.345 RESID 507 (G): N 110.948 110.948 105.305 5.643 RESID 507 (G): C 174.601 174.601 174.744 -0.143 RESID 507 (G): CA 46.128 46.128 45.547 0.581 RESID 507 (G): H 8.412 8.412 8.352 0.060 RESID 508 (E): N 120.252 120.252 121.497 -1.245 RESID 508 (E): HA 4.229 4.229 4.290 -0.061 RESID 508 (E): C 176.867 176.867 176.078 0.789 RESID 508 (E): CA 57.458 57.458 55.937 1.521 RESID 508 (E): CB 30.096 30.096 29.944 0.152 RESID 508 (E): H 8.256 8.256 8.304 -0.048 RESID 509 (A): N 124.066 124.066 120.198 3.868 RESID 509 (A): HA 4.323 4.323 4.018 0.305 RESID 509 (A): C 177.758 177.758 178.172 -0.414 RESID 509 (A): CA 53.013 53.013 53.200 -0.187 RESID 509 (A): CB 19.054 19.054 17.702 1.352 RESID 509 (A): H 8.177 8.177 7.376 0.801 RESID 510 (R): N 119.208 119.208 120.102 -0.894 RESID 510 (R): HA 4.314 4.314 4.113 0.201 RESID 510 (R): C 175.770 175.770 175.828 -0.058 RESID 510 (R): CA 56.569 56.569 57.188 -0.619 RESID 510 (R): CB 30.565 30.565 30.452 0.113 RESID 510 (R): H 8.218 8.218 8.640 -0.422 RESID 511 (A): N 125.888 125.888 121.836 4.052 RESID 511 (A): C 177.589 177.589 176.143 1.446 RESID 511 (A): CA 52.707 52.707 52.610 0.097 RESID 511 (A): CB 19.244 19.244 17.519 1.725 RESID 511 (A): H 8.441 8.441 7.962 0.479 RESID 512 (Q): N 119.628 119.628 118.276 1.352 RESID 512 (Q): HA 4.373 4.373 4.427 -0.054 RESID 512 (Q): C 175.828 175.828 173.758 2.070 RESID 512 (Q): CA 55.972 55.972 54.883 1.089 RESID 512 (Q): CB 29.605 29.605 30.987 -1.382 RESID 512 (Q): H 8.376 8.376 8.246 0.130 RESID 513 (R): N 122.345 122.345 119.358 2.987 RESID 513 (R): HA 4.348 4.348 4.632 -0.284 RESID 513 (R): C 175.344 175.344 174.118 1.226 RESID 513 (R): CA 56.302 56.302 55.675 0.627 RESID 513 (R): CB 30.748 30.748 31.757 -1.009 RESID 513 (R): H 8.314 8.314 8.655 -0.341 N HA C CA CB H RESID 402 (L): 2.951 0.490 0.009 -2.268 2.350 -0.122 RESID 403 (L): 8.713 -0.166 -0.754 0.193 -0.730 0.389 RESID 404 (V): 3.999 0.509 -0.150 -2.055 1.749 0.156 RESID 405 (S): 4.684 -0.146 1.966 0.579 -1.134 0.261 RESID 406 (E): -0.471 -0.042 0.512 -0.015 2.034 0.751 RESID 407 (M): 1.397 ----- -0.133 1.645 -0.815 0.194 RESID 408 (E): 3.909 ----- 0.553 -0.022 2.292 0.349 RESID 409 (E): -1.679 -0.330 1.400 0.380 0.417 0.113 RESID 410 (L): 0.127 -0.435 0.357 0.603 -0.160 -0.078 RESID 411 (K): 0.064 0.308 0.597 -0.965 1.121 -0.353 RESID 412 (A): 0.270 -0.103 1.779 -0.524 -0.430 0.130 RESID 413 (N): -4.127 0.078 -0.490 0.905 -0.477 -0.219 RESID 414 (P): ----- -0.161 1.083 1.692 0.955 ----- RESID 415 (N): -2.442 0.220 -0.675 0.136 0.632 0.797 RESID 416 (R): -2.531 ----- 0.268 ----- ----- -0.393 RESID 417 (R): ----- ----- ----- 0.309 ----- ----- RESID 418 (A): -0.596 0.361 0.764 0.326 -0.652 0.278 RESID 419 (V): -3.312 0.280 0.839 -0.264 2.737 -0.012 RESID 420 (G): 1.382 ----- -0.057 4.149 ----- -1.721 RESID 421 (T): -2.570 0.272 -1.213 -0.981 1.363 0.320 RESID 422 (V): -1.007 0.196 -0.075 -0.326 0.845 0.043 RESID 423 (I): 8.020 -0.092 0.107 0.366 -0.370 0.543 RESID 424 (E): -2.046 0.021 -1.265 0.503 -0.544 -0.366 RESID 425 (A): 0.243 0.123 -1.182 1.409 1.260 0.342 RESID 426 (K): -6.662 -0.109 -1.191 0.537 0.288 0.007 RESID 427 (L): 3.943 -0.273 -0.461 0.012 -0.478 0.417 RESID 428 (D): 6.337 0.034 0.162 0.036 1.085 -0.234 RESID 429 (K): 2.521 -0.319 0.437 2.574 0.319 0.340 RESID 430 (G): -2.181 ----- 0.734 0.530 ----- -0.294 RESID 431 (R): -1.593 0.024 0.744 0.731 1.381 -0.166 RESID 432 (G): 3.222 ----- -0.443 0.094 ----- 0.916 RESID 433 (P): ----- 0.064 0.978 0.270 1.437 ----- RESID 434 (V): 6.743 -0.458 0.232 2.192 0.210 1.457 RESID 435 (A): -4.975 0.061 -1.009 0.077 1.307 -0.653 RESID 436 (T): -2.460 0.259 -0.810 -0.703 0.016 0.717 RESID 437 (L): 5.328 -0.183 0.274 0.063 -1.502 0.492 RESID 438 (L): -0.002 -0.653 1.169 0.524 0.265 0.097 RESID 439 (V): 2.902 -0.442 1.031 2.011 -1.815 0.776 RESID 440 (Q): -1.348 0.085 -0.122 0.429 1.391 0.987 RESID 441 (A): -0.134 0.015 -2.027 -0.125 2.775 -0.061 RESID 442 (G): 0.583 ----- -1.029 -0.259 ----- 0.549 RESID 443 (T): -6.712 0.755 -0.281 -0.674 1.328 -0.351 RESID 444 (L): 3.962 -0.114 0.133 -0.088 1.813 0.039 RESID 445 (K): 0.054 0.024 0.889 1.236 -1.298 -0.386 RESID 446 (V): -0.291 -0.432 0.951 2.060 1.197 -1.024 RESID 447 (G): 1.602 ----- 0.112 -0.157 ----- 0.350 RESID 448 (D): -0.833 0.104 0.273 0.149 -1.004 0.341 RESID 449 (P): ----- 0.225 0.310 -0.400 0.230 ----- RESID 450 (I): -0.351 0.636 -0.618 0.969 1.031 0.005 RESID 451 (V): 1.117 -0.604 1.425 1.866 -0.207 0.620 RESID 452 (V): -3.608 -0.153 -2.292 -0.303 -0.443 -1.027 RESID 453 (G): -3.168 ----- 0.484 0.883 ----- -0.400 RESID 454 (T): 7.015 0.655 0.393 -2.712 0.608 0.399 RESID 455 (T): -0.110 0.488 -0.001 -1.616 0.095 1.252 RESID 456 (Y): -4.719 -0.257 -1.347 1.194 -0.377 0.708 RESID 457 (G): -3.691 ----- -0.400 0.469 ----- -0.437 RESID 458 (R): 3.158 -0.156 0.755 0.347 -1.765 -0.371 RESID 459 (V): -2.663 -0.617 0.599 0.771 0.215 -0.073 RESID 460 (R): 1.779 0.023 -0.300 0.408 -0.389 -0.102 RESID 461 (A): 1.212 -0.156 -0.471 1.063 -0.262 -0.842 RESID 462 (M): -3.227 0.321 0.160 1.603 2.520 0.247 RESID 463 (V): -6.041 0.155 1.331 -0.070 1.617 0.223 RESID 464 (N): -2.057 -0.126 0.419 -0.315 -1.278 0.136 RESID 465 (D): -1.714 -0.043 -0.231 -0.285 -0.744 0.593 RESID 466 (S): 0.685 0.203 -0.348 -0.745 -0.058 -0.888 RESID 467 (G): 0.717 ----- 0.538 0.504 ----- 0.138 RESID 468 (R): 0.948 -0.003 0.181 0.726 0.160 0.090 RESID 469 (R): -3.548 -0.187 1.406 1.013 -0.128 -0.053 RESID 470 (V): -7.207 0.054 0.115 0.205 1.034 -0.579 RESID 471 (K): -0.006 0.203 0.643 -1.325 0.750 0.284 RESID 472 (E): -0.111 0.121 -0.714 0.216 0.427 -0.025 RESID 473 (A): 0.720 0.066 -0.166 1.239 0.852 0.113 RESID 474 (G): 4.185 ----- -1.446 1.794 ----- -0.592 RESID 475 (P): ----- 0.018 0.447 0.352 0.572 ----- RESID 476 (S): 1.747 0.127 -0.293 0.710 -0.095 -0.018 RESID 477 (M): 0.421 -0.006 ----- 0.494 -1.091 0.571 RESID 478 (P): ----- -0.122 1.797 0.039 0.117 ----- RESID 479 (V): -1.802 -0.012 -0.670 -0.742 0.270 -0.112 RESID 480 (E): 3.015 -0.189 0.767 0.391 0.403 0.167 RESID 481 (I): -0.182 0.643 0.430 -0.548 1.839 0.773 RESID 482 (T): -0.118 -0.316 -0.003 -0.410 -1.140 -0.224 RESID 483 (G): -1.720 ----- 1.530 -1.506 ----- 0.282 RESID 484 (L): -2.193 0.267 0.747 -0.704 0.638 -0.529 RESID 485 (H): 2.848 -0.079 0.086 1.889 -0.656 0.589 RESID 486 (D): -0.664 0.180 -1.110 -1.425 0.943 -0.306 RESID 487 (V): -0.387 -0.550 1.170 1.203 0.044 0.408 RESID 488 (P): ----- 0.232 -2.918 0.217 -0.873 ----- RESID 489 (Q): -1.708 -0.012 0.397 -0.049 0.269 0.245 RESID 490 (A): -1.729 -0.513 0.639 1.156 -0.876 0.128 RESID 491 (G): -0.100 ----- 0.604 0.135 ----- 0.506 RESID 492 (D): 0.927 -0.164 0.618 1.306 -0.634 0.424 RESID 493 (R): 2.197 -0.371 2.071 0.273 -1.670 0.531 RESID 494 (F): 2.280 0.368 0.366 -0.667 2.238 -0.504 RESID 495 (M): -1.906 0.392 0.493 1.261 0.775 0.472 RESID 496 (V): -2.763 0.641 1.004 1.125 -0.255 -0.218 RESID 497 (F): 4.219 -0.134 0.654 1.991 1.883 0.757 RESID 498 (E): -2.247 -0.444 -1.744 1.879 -1.234 0.514 RESID 499 (D): -7.764 0.350 ----- -5.258 0.901 -0.838 RESID 500 (E): 4.297 0.158 -1.650 -1.125 0.937 0.243 RESID 501 (K): 1.573 0.746 -0.389 -1.359 -0.149 0.570 RESID 502 (K): 0.451 0.147 -1.596 -1.623 0.483 -0.249 RESID 503 (A): 0.883 -0.142 -1.558 -1.441 0.533 -0.021 RESID 504 (R): -0.839 -0.414 -1.778 -1.769 0.118 -0.313 RESID 505 (Q): 2.261 0.593 -1.009 -0.841 0.595 0.277 RESID 506 (I): 3.657 0.005 0.041 0.160 -0.669 0.345 RESID 507 (G): 5.643 ----- -0.143 0.581 ----- 0.060 RESID 508 (E): -1.245 -0.061 0.789 1.521 0.152 -0.048 RESID 509 (A): 3.868 0.305 -0.414 -0.187 1.352 0.801 RESID 510 (R): -0.894 0.201 -0.058 -0.619 0.113 -0.422 RESID 511 (A): 4.052 ----- 1.446 0.097 1.725 0.479 RESID 512 (Q): 1.352 -0.054 2.070 1.089 -1.382 0.130 RESID 513 (R): 2.987 -0.284 1.226 0.627 -1.009 -0.341 DATA CS_STAT_INFO N RMS: 3.230 ppm Count: 105 Average Difference: -0.235 +/- 3.237 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 120 Average Difference: -0.045 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 110 Average Difference: -0.044 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 112 Average Difference: -0.211 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 99 Average Difference: -0.301 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 105 Average Difference: -0.098 +/- 0.504 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.197 -0.298 RESID 401 (I): C 171.766 171.766 176.784 -5.018 RESID 401 (I): CA 60.690 60.690 60.737 -0.047 RESID 401 (I): CB 38.966 38.966 37.873 1.093 RESID 402 (L): N 126.710 126.710 117.519 9.191 RESID 402 (L): HA 4.481 4.481 4.012 0.469 RESID 402 (L): C 176.274 176.274 175.591 0.683 RESID 402 (L): CA 55.116 55.116 54.516 0.600 RESID 402 (L): CB 42.739 42.739 41.733 1.006 RESID 402 (L): H 8.534 8.534 8.216 0.318 RESID 403 (L): N 125.297 125.297 117.175 8.122 RESID 403 (L): HA 4.416 4.416 4.158 0.258 RESID 403 (L): C 177.291 177.291 177.711 -0.420 RESID 403 (L): CA 55.240 55.240 54.958 0.282 RESID 403 (L): CB 42.533 42.533 41.523 1.010 RESID 403 (L): H 8.549 8.549 8.139 0.410 RESID 404 (V): N 121.507 121.507 115.923 5.584 RESID 404 (V): HA 4.133 4.133 4.069 0.064 RESID 404 (V): C 176.497 176.497 175.517 0.980 RESID 404 (V): CA 62.923 62.923 64.329 -1.406 RESID 404 (V): CB 32.845 32.845 31.679 1.166 RESID 404 (V): H 8.245 8.245 8.374 -0.129 RESID 405 (S): N 118.255 118.255 113.776 4.479 RESID 405 (S): HA 4.461 4.461 4.665 -0.204 RESID 405 (S): C 175.239 175.239 174.161 1.078 RESID 405 (S): CA 58.912 58.912 58.569 0.343 RESID 405 (S): CB 63.797 63.797 64.244 -0.447 RESID 405 (S): H 8.364 8.364 7.821 0.543 RESID 406 (E): N 122.679 122.679 119.811 2.868 RESID 406 (E): HA 4.337 4.337 4.510 -0.173 RESID 406 (E): C 176.278 176.278 174.807 1.471 RESID 406 (E): CA 56.211 56.211 56.363 -0.152 RESID 406 (E): CB 30.577 30.577 30.418 0.159 RESID 406 (E): H 8.373 8.373 7.676 0.697 RESID 407 (M): N 122.781 122.781 117.361 5.420 RESID 407 (M): C 176.304 176.304 174.495 1.809 RESID 407 (M): CA 56.496 56.496 53.698 2.798 RESID 407 (M): CB 32.794 32.794 35.524 -2.730 RESID 407 (M): H 8.413 8.413 7.609 0.804 RESID 408 (E): N 123.670 123.670 119.567 4.103 RESID 408 (E): C 175.311 175.311 175.468 -0.157 RESID 408 (E): CA 56.228 56.228 55.448 0.780 RESID 408 (E): CB 33.082 33.082 31.233 1.849 RESID 408 (E): H 8.323 8.323 8.453 -0.130 RESID 409 (E): N 122.724 122.724 126.560 -3.836 RESID 409 (E): HA 4.155 4.155 4.540 -0.385 RESID 409 (E): C 177.262 177.262 175.476 1.786 RESID 409 (E): CA 56.593 56.593 54.790 1.803 RESID 409 (E): CB 30.282 30.282 29.573 0.709 RESID 409 (E): H 8.471 8.471 8.430 0.041 RESID 410 (L): N 121.404 121.404 122.539 -1.135 RESID 410 (L): HA 4.249 4.249 5.408 -1.159 RESID 410 (L): C 177.925 177.925 177.047 0.878 RESID 410 (L): CA 56.119 56.119 54.291 1.828 RESID 410 (L): CB 42.249 42.249 42.952 -0.703 RESID 410 (L): H 8.100 8.100 8.210 -0.110 RESID 411 (K): N 119.826 119.826 118.453 1.373 RESID 411 (K): HA 4.227 4.227 4.327 -0.100 RESID 411 (K): C 176.632 176.632 177.230 -0.598 RESID 411 (K): CA 56.971 56.971 57.619 -0.648 RESID 411 (K): CB 32.728 32.728 33.289 -0.561 RESID 411 (K): H 7.962 7.962 8.969 -1.007 RESID 412 (A): N 122.563 122.563 120.835 1.728 RESID 412 (A): HA 4.310 4.310 4.528 -0.218 RESID 412 (A): C 177.179 177.179 176.398 0.781 RESID 412 (A): CA 52.622 52.622 52.348 0.274 RESID 412 (A): CB 19.242 19.242 21.042 -1.800 RESID 412 (A): H 7.977 7.977 8.739 -0.762 RESID 413 (N): N 118.010 118.010 115.527 2.483 RESID 413 (N): HA 4.977 4.977 5.161 -0.184 RESID 413 (N): C 173.661 173.661 172.849 0.812 RESID 413 (N): CA 51.441 51.441 50.729 0.712 RESID 413 (N): CB 39.319 39.319 40.791 -1.472 RESID 413 (N): H 8.158 8.158 7.665 0.493 RESID 414 (P): HA 4.463 4.463 4.585 -0.122 RESID 414 (P): C 177.000 177.000 176.559 0.441 RESID 414 (P): CA 63.826 63.826 64.087 -0.261 RESID 414 (P): CB 32.296 32.296 32.384 -0.088 RESID 415 (N): N 117.466 117.466 116.243 1.223 RESID 415 (N): HA 4.766 4.766 4.640 0.126 RESID 415 (N): C 174.947 174.947 175.052 -0.105 RESID 415 (N): CA 53.594 53.594 53.066 0.528 RESID 415 (N): CB 38.968 38.968 38.402 0.566 RESID 415 (N): H 8.493 8.493 8.094 0.399 RESID 416 (R): N 121.674 121.674 115.814 5.860 RESID 416 (R): C 176.283 176.283 175.762 0.521 RESID 416 (R): H 8.380 8.380 7.338 1.042 RESID 417 (R): CA 56.858 56.858 58.410 -1.552 RESID 418 (A): N 121.563 121.563 124.459 -2.896 RESID 418 (A): HA 5.141 5.141 4.579 0.562 RESID 418 (A): C 176.129 176.129 175.662 0.467 RESID 418 (A): CA 52.411 52.411 51.060 1.351 RESID 418 (A): CB 20.792 20.792 20.135 0.657 RESID 418 (A): H 7.802 7.802 8.191 -0.389 RESID 419 (V): N 112.963 112.963 118.515 -5.552 RESID 419 (V): HA 4.578 4.578 4.348 0.230 RESID 419 (V): C 174.798 174.798 173.902 0.896 RESID 419 (V): CA 59.040 59.040 59.904 -0.864 RESID 419 (V): CB 36.746 36.746 34.098 2.648 RESID 419 (V): H 8.094 8.094 7.810 0.284 RESID 420 (G): N 108.327 108.327 107.926 0.401 RESID 420 (G): C 172.607 172.607 172.345 0.262 RESID 420 (G): CA 47.293 47.293 43.404 3.889 RESID 420 (G): H 6.735 6.735 8.283 -1.548 RESID 421 (T): N 115.084 115.084 112.997 2.087 RESID 421 (T): HA 5.538 5.538 5.366 0.172 RESID 421 (T): C 173.094 173.094 174.427 -1.333 RESID 421 (T): CA 60.284 60.284 59.925 0.359 RESID 421 (T): CB 72.626 72.626 71.559 1.067 RESID 421 (T): H 8.493 8.493 8.104 0.389 RESID 422 (V): N 123.561 123.561 123.259 0.302 RESID 422 (V): HA 4.289 4.289 4.222 0.067 RESID 422 (V): C 176.668 176.668 176.940 -0.272 RESID 422 (V): CA 62.373 62.373 62.776 -0.404 RESID 422 (V): CB 32.604 32.604 31.982 0.622 RESID 422 (V): H 8.909 8.909 8.836 0.073 RESID 423 (I): N 129.529 129.529 124.450 5.079 RESID 423 (I): HA 4.191 4.191 4.381 -0.190 RESID 423 (I): C 175.489 175.489 175.949 -0.460 RESID 423 (I): CA 62.701 62.701 62.594 0.107 RESID 423 (I): CB 38.543 38.543 38.900 -0.357 RESID 423 (I): H 9.484 9.484 8.886 0.598 RESID 424 (E): N 115.134 115.134 118.011 -2.877 RESID 424 (E): HA 4.577 4.577 4.605 -0.028 RESID 424 (E): C 172.808 172.808 174.186 -1.378 RESID 424 (E): CA 55.145 55.145 54.926 0.219 RESID 424 (E): CB 32.739 32.739 33.061 -0.322 RESID 424 (E): H 7.507 7.507 8.112 -0.605 RESID 425 (A): N 123.872 123.872 123.854 0.018 RESID 425 (A): HA 5.054 5.054 4.915 0.139 RESID 425 (A): C 174.981 174.981 175.993 -1.012 RESID 425 (A): CA 52.580 52.580 51.342 1.238 RESID 425 (A): CB 23.205 23.205 21.930 1.274 RESID 425 (A): H 8.786 8.786 8.470 0.316 RESID 426 (K): N 116.507 116.507 122.886 -6.379 RESID 426 (K): HA 4.642 4.642 4.691 -0.049 RESID 426 (K): C 172.964 172.964 173.901 -0.937 RESID 426 (K): CA 55.610 55.610 55.330 0.281 RESID 426 (K): CB 35.341 35.341 34.654 0.687 RESID 426 (K): H 8.811 8.811 8.727 0.084 RESID 427 (L): N 121.403 121.403 117.103 4.300 RESID 427 (L): HA 4.336 4.336 4.630 -0.294 RESID 427 (L): C 175.174 175.174 175.741 -0.567 RESID 427 (L): CA 54.409 54.409 54.294 0.115 RESID 427 (L): CB 42.304 42.304 43.082 -0.778 RESID 427 (L): H 8.679 8.679 8.300 0.379 RESID 428 (D): N 129.184 129.184 122.245 6.939 RESID 428 (D): HA 4.869 4.869 4.862 0.007 RESID 428 (D): C 176.706 176.706 176.650 0.056 RESID 428 (D): CA 53.081 53.081 53.005 0.076 RESID 428 (D): CB 44.915 44.915 43.513 1.402 RESID 428 (D): H 7.866 7.866 8.354 -0.488 RESID 429 (K): N 128.220 128.220 127.046 1.174 RESID 429 (K): HA 3.934 3.934 4.122 -0.188 RESID 429 (K): C 177.139 177.139 176.695 0.444 RESID 429 (K): CA 59.722 59.722 57.922 1.800 RESID 429 (K): CB 32.136 32.136 31.714 0.422 RESID 429 (K): H 9.075 9.075 8.841 0.234 RESID 430 (G): N 106.130 106.130 107.589 -1.459 RESID 430 (G): C 175.537 175.537 175.773 -0.236 RESID 430 (G): CA 45.719 45.719 45.224 0.495 RESID 430 (G): H 8.404 8.404 8.756 -0.352 RESID 431 (R): N 118.497 118.497 120.981 -2.484 RESID 431 (R): HA 4.473 4.473 4.421 0.052 RESID 431 (R): C 176.815 176.815 176.909 -0.094 RESID 431 (R): CA 56.791 56.791 56.811 -0.020 RESID 431 (R): CB 32.896 32.896 31.375 1.521 RESID 431 (R): H 8.565 8.565 9.020 -0.455 RESID 432 (G): N 110.434 110.434 107.580 2.854 RESID 432 (G): C 171.330 171.330 171.726 -0.396 RESID 432 (G): CA 44.341 44.341 44.372 -0.031 RESID 432 (G): H 8.430 8.430 7.876 0.554 RESID 433 (P): HA 4.473 4.473 4.510 -0.037 RESID 433 (P): C 176.837 176.837 175.636 1.201 RESID 433 (P): CA 64.075 64.075 63.304 0.771 RESID 433 (P): CB 32.588 32.588 31.165 1.423 RESID 434 (V): N 125.536 125.536 120.154 5.382 RESID 434 (V): HA 4.847 4.847 5.447 -0.600 RESID 434 (V): C 174.210 174.210 174.107 0.103 RESID 434 (V): CA 60.942 60.942 58.848 2.094 RESID 434 (V): CB 35.629 35.629 35.205 0.424 RESID 434 (V): H 9.393 9.393 8.219 1.174 RESID 435 (A): N 122.274 122.274 126.604 -4.330 RESID 435 (A): HA 5.141 5.141 4.905 0.236 RESID 435 (A): C 175.185 175.185 176.399 -1.214 RESID 435 (A): CA 50.583 50.583 50.808 -0.225 RESID 435 (A): CB 23.358 23.358 21.346 2.012 RESID 435 (A): H 7.862 7.862 8.675 -0.813 RESID 436 (T): N 120.389 120.389 123.781 -3.392 RESID 436 (T): HA 5.075 5.075 5.008 0.067 RESID 436 (T): C 173.384 173.384 174.045 -0.661 RESID 436 (T): CA 62.266 62.266 62.522 -0.256 RESID 436 (T): CB 68.601 68.601 68.872 -0.271 RESID 436 (T): H 9.300 9.300 8.682 0.618 RESID 437 (L): N 129.246 129.246 124.602 4.644 RESID 437 (L): HA 4.963 4.963 5.012 -0.049 RESID 437 (L): C 174.427 174.427 174.189 0.238 RESID 437 (L): CA 53.254 53.254 52.817 0.437 RESID 437 (L): CB 43.704 43.704 44.703 -0.999 RESID 437 (L): H 9.741 9.741 9.179 0.562 RESID 438 (L): N 121.565 121.565 121.767 -0.202 RESID 438 (L): HA 4.498 4.498 5.010 -0.512 RESID 438 (L): C 176.449 176.449 175.831 0.618 RESID 438 (L): CA 53.668 53.668 53.234 0.434 RESID 438 (L): CB 44.206 44.206 42.813 1.393 RESID 438 (L): H 9.071 9.071 8.521 0.550 RESID 439 (V): N 129.389 129.389 127.736 1.653 RESID 439 (V): HA 3.884 3.884 4.318 -0.434 RESID 439 (V): C 176.014 176.014 174.590 1.424 RESID 439 (V): CA 64.536 64.536 63.222 1.314 RESID 439 (V): CB 31.478 31.478 32.449 -0.971 RESID 439 (V): H 8.876 8.876 8.061 0.815 RESID 440 (Q): N 127.140 127.140 129.030 -1.890 RESID 440 (Q): HA 4.563 4.563 4.431 0.132 RESID 440 (Q): C 175.808 175.808 175.753 0.055 RESID 440 (Q): CA 56.943 56.943 56.850 0.093 RESID 440 (Q): CB 30.785 30.785 29.099 1.685 RESID 440 (Q): H 9.668 9.668 8.544 1.124 RESID 441 (A): N 121.269 121.269 119.877 1.392 RESID 441 (A): HA 4.457 4.457 4.191 0.266 RESID 441 (A): C 175.327 175.327 177.543 -2.216 RESID 441 (A): CA 52.156 52.156 53.181 -1.025 RESID 441 (A): CB 22.033 22.033 18.548 3.485 RESID 441 (A): H 7.953 7.953 8.301 -0.348 RESID 442 (G): N 107.036 107.036 106.047 0.989 RESID 442 (G): C 171.699 171.699 173.212 -1.513 RESID 442 (G): CA 44.880 44.880 45.046 -0.166 RESID 442 (G): H 8.432 8.432 8.046 0.386 RESID 443 (T): N 110.749 110.749 116.582 -5.833 RESID 443 (T): HA 5.415 5.415 4.750 0.665 RESID 443 (T): C 173.088 173.088 173.026 0.062 RESID 443 (T): CA 61.276 61.276 61.511 -0.235 RESID 443 (T): CB 72.206 72.206 72.059 0.147 RESID 443 (T): H 7.749 7.749 8.081 -0.332 RESID 444 (L): N 130.790 130.790 125.558 5.232 RESID 444 (L): HA 4.547 4.547 4.712 -0.165 RESID 444 (L): C 174.350 174.350 174.178 0.172 RESID 444 (L): CA 53.849 53.849 53.831 0.018 RESID 444 (L): CB 46.043 46.043 44.874 1.169 RESID 444 (L): H 9.181 9.181 9.061 0.120 RESID 445 (K): N 125.446 125.446 123.671 1.775 RESID 445 (K): HA 5.111 5.111 4.966 0.145 RESID 445 (K): C 176.354 176.354 175.238 1.116 RESID 445 (K): CA 55.145 55.145 54.358 0.787 RESID 445 (K): CB 35.861 35.861 37.254 -1.393 RESID 445 (K): H 9.093 9.093 8.300 0.793 RESID 446 (V): N 119.855 119.855 118.686 1.169 RESID 446 (V): HA 3.399 3.399 3.826 -0.427 RESID 446 (V): C 176.855 176.855 175.715 1.140 RESID 446 (V): CA 65.721 65.721 63.560 2.161 RESID 446 (V): CB 31.829 31.829 31.549 0.280 RESID 446 (V): H 7.610 7.610 8.287 -0.677 RESID 447 (G): N 116.956 116.956 113.646 3.310 RESID 447 (G): C 174.492 174.492 174.297 0.195 RESID 447 (G): CA 44.692 44.692 44.843 -0.151 RESID 447 (G): H 9.215 9.215 8.736 0.479 RESID 448 (D): N 123.061 123.061 123.873 -0.812 RESID 448 (D): HA 4.990 4.990 4.886 0.104 RESID 448 (D): C 174.800 174.800 174.284 0.516 RESID 448 (D): CA 53.729 53.729 53.298 0.431 RESID 448 (D): CB 40.529 40.529 41.332 -0.803 RESID 448 (D): H 8.114 8.114 7.579 0.535 RESID 449 (P): HA 5.053 5.053 5.084 -0.031 RESID 449 (P): C 175.965 175.965 176.455 -0.490 RESID 449 (P): CA 62.189 62.189 62.747 -0.558 RESID 449 (P): CB 31.562 31.562 31.301 0.261 RESID 450 (I): N 119.436 119.436 121.685 -2.249 RESID 450 (I): HA 5.297 5.297 4.699 0.598 RESID 450 (I): C 173.654 173.654 174.349 -0.695 RESID 450 (I): CA 59.550 59.550 58.961 0.589 RESID 450 (I): CB 43.329 43.329 41.468 1.861 RESID 450 (I): H 8.655 8.655 8.950 -0.295 RESID 451 (V): N 124.081 124.081 121.607 2.474 RESID 451 (V): HA 4.667 4.667 4.676 -0.009 RESID 451 (V): C 175.310 175.310 174.553 0.757 RESID 451 (V): CA 61.888 61.888 61.425 0.463 RESID 451 (V): CB 34.196 34.196 33.330 0.866 RESID 451 (V): H 8.634 8.634 8.513 0.121 RESID 452 (V): N 124.711 124.711 127.334 -2.623 RESID 452 (V): HA 4.892 4.892 4.483 0.409 RESID 452 (V): C 174.357 174.357 176.422 -2.065 RESID 452 (V): CA 59.552 59.552 60.683 -1.131 RESID 452 (V): CB 33.000 33.000 32.027 0.973 RESID 452 (V): H 8.188 8.188 9.040 -0.852 RESID 453 (G): N 115.346 115.346 119.149 -3.803 RESID 453 (G): C 175.882 175.882 174.453 1.429 RESID 453 (G): CA 47.190 47.190 47.013 0.177 RESID 453 (G): H 8.624 8.624 8.983 -0.359 RESID 454 (T): N 118.350 118.350 116.692 1.658 RESID 454 (T): HA 4.542 4.542 4.507 0.035 RESID 454 (T): C 174.449 174.449 174.537 -0.088 RESID 454 (T): CA 61.494 61.494 62.096 -0.602 RESID 454 (T): CB 69.003 69.003 69.606 -0.604 RESID 454 (T): H 9.178 9.178 8.320 0.858 RESID 455 (T): N 118.515 118.515 121.249 -2.734 RESID 455 (T): HA 5.069 5.069 4.682 0.387 RESID 455 (T): C 172.905 172.905 172.657 0.248 RESID 455 (T): CA 60.249 60.249 61.744 -1.495 RESID 455 (T): CB 70.321 70.321 71.143 -0.822 RESID 455 (T): H 8.861 8.861 7.972 0.889 RESID 456 (Y): N 118.020 118.020 123.700 -5.680 RESID 456 (Y): HA 5.469 5.469 5.559 -0.090 RESID 456 (Y): C 173.540 173.540 174.473 -0.933 RESID 456 (Y): CA 56.060 56.060 55.078 0.982 RESID 456 (Y): CB 40.429 40.429 40.552 -0.123 RESID 456 (Y): H 8.963 8.963 8.503 0.460 RESID 457 (G): N 105.066 105.066 108.765 -3.699 RESID 457 (G): C 171.432 171.432 171.672 -0.240 RESID 457 (G): CA 45.962 45.962 45.518 0.444 RESID 457 (G): H 8.628 8.628 9.181 -0.553 RESID 458 (R): N 122.757 122.757 120.111 2.646 RESID 458 (R): HA 5.177 5.177 5.374 -0.197 RESID 458 (R): C 175.536 175.536 175.442 0.094 RESID 458 (R): CA 54.985 54.985 54.600 0.385 RESID 458 (R): CB 32.991 32.991 34.378 -1.387 RESID 458 (R): H 7.718 7.718 8.355 -0.637 RESID 459 (V): N 122.971 122.971 127.687 -4.716 RESID 459 (V): HA 3.794 3.794 4.495 -0.701 RESID 459 (V): C 177.039 177.039 176.399 0.640 RESID 459 (V): CA 64.846 64.846 64.297 0.549 RESID 459 (V): CB 31.687 31.687 31.417 0.270 RESID 459 (V): H 8.537 8.537 8.636 -0.099 RESID 460 (R): N 132.495 132.495 130.611 1.884 RESID 460 (R): HA 4.406 4.406 4.589 -0.183 RESID 460 (R): C 175.346 175.346 175.759 -0.413 RESID 460 (R): CA 57.357 57.357 56.608 0.749 RESID 460 (R): CB 30.860 30.860 31.988 -1.128 RESID 460 (R): H 8.795 8.795 8.591 0.204 RESID 461 (A): N 119.625 119.625 119.747 -0.122 RESID 461 (A): HA 4.442 4.442 4.588 -0.146 RESID 461 (A): C 174.955 174.955 175.315 -0.360 RESID 461 (A): CA 51.575 51.575 50.772 0.803 RESID 461 (A): CB 21.596 21.596 22.182 -0.586 RESID 461 (A): H 7.486 7.486 8.398 -0.912 RESID 462 (M): N 118.846 118.846 122.739 -3.893 RESID 462 (M): HA 5.278 5.278 4.983 0.295 RESID 462 (M): C 174.393 174.393 174.318 0.075 RESID 462 (M): CA 55.208 55.208 53.842 1.367 RESID 462 (M): CB 37.847 37.847 35.469 2.378 RESID 462 (M): H 8.608 8.608 8.309 0.299 RESID 463 (V): N 121.950 121.950 127.368 -5.418 RESID 463 (V): HA 4.975 4.975 4.736 0.239 RESID 463 (V): C 175.852 175.852 174.577 1.275 RESID 463 (V): CA 60.262 60.262 59.594 0.668 RESID 463 (V): CB 35.492 35.492 33.943 1.549 RESID 463 (V): H 8.768 8.768 9.078 -0.310 RESID 464 (N): N 123.438 123.438 124.174 -0.736 RESID 464 (N): HA 5.032 5.032 5.028 0.004 RESID 464 (N): C 176.659 176.659 175.876 0.783 RESID 464 (N): CA 51.436 51.436 51.583 -0.146 RESID 464 (N): CB 39.095 39.095 40.999 -1.904 RESID 464 (N): H 8.765 8.765 8.853 -0.088 RESID 465 (D): N 117.873 117.873 119.759 -1.886 RESID 465 (D): HA 4.395 4.395 4.422 -0.027 RESID 465 (D): C 177.198 177.198 177.385 -0.187 RESID 465 (D): CA 56.335 56.335 56.358 -0.023 RESID 465 (D): CB 39.901 39.901 40.754 -0.853 RESID 465 (D): H 9.043 9.043 8.389 0.654 RESID 466 (S): N 114.151 114.151 113.580 0.571 RESID 466 (S): HA 4.703 4.703 4.482 0.221 RESID 466 (S): C 174.942 174.942 175.327 -0.385 RESID 466 (S): CA 58.281 58.281 59.155 -0.874 RESID 466 (S): CB 63.943 63.943 63.992 -0.049 RESID 466 (S): H 7.811 7.811 8.713 -0.902 RESID 467 (G): N 109.342 109.342 108.112 1.230 RESID 467 (G): C 174.075 174.075 173.428 0.647 RESID 467 (G): CA 45.700 45.700 45.231 0.469 RESID 467 (G): H 8.317 8.317 8.159 0.158 RESID 468 (R): N 120.971 120.971 120.049 0.922 RESID 468 (R): HA 4.461 4.461 4.473 -0.012 RESID 468 (R): C 175.624 175.624 175.310 0.314 RESID 468 (R): CA 55.003 55.003 54.377 0.626 RESID 468 (R): CB 31.231 31.231 30.834 0.397 RESID 468 (R): H 7.861 7.861 7.874 -0.013 RESID 469 (R): N 123.800 123.800 125.621 -1.821 RESID 469 (R): HA 4.861 4.861 4.765 0.096 RESID 469 (R): C 177.027 177.027 175.736 1.291 RESID 469 (R): CA 56.566 56.566 55.647 0.919 RESID 469 (R): CB 30.274 30.274 30.641 -0.367 RESID 469 (R): H 8.631 8.631 8.546 0.085 RESID 470 (V): N 117.176 117.176 123.107 -5.931 RESID 470 (V): HA 4.772 4.772 4.771 0.001 RESID 470 (V): C 175.117 175.117 174.294 0.823 RESID 470 (V): CA 59.521 59.521 59.929 -0.408 RESID 470 (V): CB 35.763 35.763 35.016 0.747 RESID 470 (V): H 8.283 8.283 8.809 -0.526 RESID 471 (K): N 118.230 118.230 116.114 2.116 RESID 471 (K): HA 4.541 4.541 4.497 0.044 RESID 471 (K): C 176.123 176.123 175.611 0.512 RESID 471 (K): CA 56.730 56.730 56.669 0.061 RESID 471 (K): CB 34.015 34.015 33.775 0.240 RESID 471 (K): H 8.757 8.757 8.199 0.558 RESID 472 (E): N 115.807 115.807 119.398 -3.591 RESID 472 (E): HA 5.285 5.285 4.935 0.350 RESID 472 (E): C 173.673 173.673 174.477 -0.804 RESID 472 (E): CA 54.554 54.554 55.223 -0.669 RESID 472 (E): CB 33.394 33.394 33.022 0.372 RESID 472 (E): H 7.447 7.447 7.522 -0.075 RESID 473 (A): N 123.402 123.402 126.291 -2.889 RESID 473 (A): HA 4.752 4.752 4.788 -0.036 RESID 473 (A): C 175.198 175.198 175.474 -0.276 RESID 473 (A): CA 52.284 52.284 51.233 1.051 RESID 473 (A): CB 23.482 23.482 22.519 0.963 RESID 473 (A): H 9.133 9.133 9.100 0.033 RESID 474 (G): N 111.104 111.104 108.367 2.737 RESID 474 (G): C 170.713 170.713 172.541 -1.828 RESID 474 (G): CA 43.689 43.689 42.075 1.614 RESID 474 (G): H 7.946 7.946 8.593 -0.647 RESID 475 (P): HA 4.311 4.311 4.531 -0.220 RESID 475 (P): C 177.714 177.714 176.976 0.738 RESID 475 (P): CA 63.737 63.737 62.996 0.741 RESID 475 (P): CB 32.731 32.731 32.302 0.429 RESID 476 (S): N 112.937 112.937 112.239 0.698 RESID 476 (S): HA 4.112 4.112 3.985 0.127 RESID 476 (S): C 173.248 173.248 173.586 -0.338 RESID 476 (S): CA 60.499 60.499 59.541 0.958 RESID 476 (S): CB 62.436 62.436 62.688 -0.252 RESID 476 (S): H 8.696 8.696 8.948 -0.252 RESID 477 (M): N 121.086 121.086 120.920 0.166 RESID 477 (M): HA 4.998 4.998 5.011 -0.013 RESID 477 (M): CA 53.511 53.511 52.723 0.788 RESID 477 (M): CB 34.476 34.476 35.174 -0.698 RESID 477 (M): H 8.033 8.033 7.516 0.517 RESID 478 (P): HA 5.390 5.390 5.464 -0.074 RESID 478 (P): C 177.707 177.707 176.069 1.638 RESID 478 (P): CA 62.194 62.194 62.426 -0.232 RESID 478 (P): CB 31.662 31.662 31.489 0.173 RESID 479 (V): N 116.453 116.453 117.177 -0.724 RESID 479 (V): HA 4.948 4.948 4.922 0.026 RESID 479 (V): C 173.456 173.456 174.003 -0.547 RESID 479 (V): CA 58.807 58.807 59.385 -0.578 RESID 479 (V): CB 36.283 36.283 35.660 0.623 RESID 479 (V): H 8.824 8.824 8.935 -0.111 RESID 480 (E): N 124.770 124.770 122.422 2.348 RESID 480 (E): HA 5.167 5.167 5.160 0.007 RESID 480 (E): C 177.424 177.424 176.528 0.896 RESID 480 (E): CA 55.139 55.139 54.841 0.298 RESID 480 (E): CB 31.745 31.745 30.763 0.982 RESID 480 (E): H 9.124 9.124 9.090 0.034 RESID 481 (I): N 120.936 120.936 121.894 -0.958 RESID 481 (I): HA 5.706 5.706 5.200 0.506 RESID 481 (I): C 175.572 175.572 175.193 0.379 RESID 481 (I): CA 58.807 58.807 59.268 -0.461 RESID 481 (I): CB 42.002 42.002 40.618 1.384 RESID 481 (I): H 9.392 9.392 8.807 0.585 RESID 482 (T): N 110.801 110.801 110.536 0.265 RESID 482 (T): HA 4.879 4.879 5.372 -0.493 RESID 482 (T): C 175.338 175.338 174.959 0.379 RESID 482 (T): CA 59.659 59.659 60.123 -0.465 RESID 482 (T): CB 71.259 71.259 72.669 -1.410 RESID 482 (T): H 7.750 7.750 7.997 -0.247 RESID 483 (G): N 107.028 107.028 108.546 -1.518 RESID 483 (G): C 175.915 175.915 174.831 1.084 RESID 483 (G): CA 44.838 44.838 45.723 -0.885 RESID 483 (G): H 9.118 9.118 8.787 0.331 RESID 484 (L): N 119.085 119.085 120.913 -1.828 RESID 484 (L): HA 4.438 4.438 4.223 0.215 RESID 484 (L): C 177.210 177.210 176.413 0.797 RESID 484 (L): CA 54.843 54.843 54.946 -0.103 RESID 484 (L): CB 42.905 42.905 42.453 0.452 RESID 484 (L): H 7.635 7.635 8.142 -0.507 RESID 485 (H): N 117.566 117.566 116.337 1.229 RESID 485 (H): HA 4.206 4.206 4.333 -0.127 RESID 485 (H): C 173.625 173.625 173.448 0.177 RESID 485 (H): CA 58.759 58.759 56.854 1.905 RESID 485 (H): CB 28.844 28.844 29.771 -0.927 RESID 485 (H): H 8.685 8.685 8.080 0.605 RESID 486 (D): N 115.776 115.776 116.917 -1.141 RESID 486 (D): HA 4.821 4.821 4.607 0.214 RESID 486 (D): C 172.539 172.539 173.826 -1.287 RESID 486 (D): CA 51.249 51.249 52.924 -1.675 RESID 486 (D): CB 44.172 44.172 43.339 0.833 RESID 486 (D): H 7.558 7.558 7.788 -0.230 RESID 487 (V): N 119.107 119.107 120.369 -1.262 RESID 487 (V): HA 3.923 3.923 4.461 -0.538 RESID 487 (V): C 175.504 175.504 174.320 1.184 RESID 487 (V): CA 61.101 61.101 59.313 1.788 RESID 487 (V): CB 32.566 32.566 31.576 0.990 RESID 487 (V): H 8.694 8.694 8.326 0.368 RESID 488 (P): HA 4.848 4.848 4.588 0.260 RESID 488 (P): C 172.542 172.542 176.112 -3.570 RESID 488 (P): CA 62.379 62.379 61.962 0.418 RESID 488 (P): CB 32.218 32.218 32.919 -0.701 RESID 489 (Q): N 115.692 115.692 118.372 -2.680 RESID 489 (Q): HA 4.471 4.471 4.467 0.004 RESID 489 (Q): C 175.929 175.929 175.360 0.569 RESID 489 (Q): CA 54.200 54.200 54.707 -0.507 RESID 489 (Q): CB 31.296 31.296 30.775 0.521 RESID 489 (Q): H 8.688 8.688 8.422 0.266 RESID 490 (A): N 124.403 124.403 126.809 -2.406 RESID 490 (A): HA 3.654 3.654 4.128 -0.474 RESID 490 (A): C 178.604 178.604 178.042 0.562 RESID 490 (A): CA 53.976 53.976 53.014 0.962 RESID 490 (A): CB 17.894 17.894 18.596 -0.702 RESID 490 (A): H 8.660 8.660 8.710 -0.050 RESID 491 (G): N 112.651 112.651 113.705 -1.054 RESID 491 (G): C 174.870 174.870 174.311 0.559 RESID 491 (G): CA 44.979 44.979 44.634 0.345 RESID 491 (G): H 9.116 9.116 8.834 0.282 RESID 492 (D): N 121.686 121.686 121.224 0.462 RESID 492 (D): HA 4.602 4.602 4.822 -0.220 RESID 492 (D): C 175.548 175.548 174.974 0.574 RESID 492 (D): CA 55.636 55.636 53.296 2.340 RESID 492 (D): CB 41.879 41.879 42.868 -0.989 RESID 492 (D): H 8.171 8.171 7.969 0.202 RESID 493 (R): N 119.848 119.848 117.654 2.194 RESID 493 (R): HA 5.116 5.116 5.400 -0.284 RESID 493 (R): C 176.668 176.668 176.006 0.662 RESID 493 (R): CA 54.893 54.893 55.013 -0.120 RESID 493 (R): CB 31.540 31.540 32.135 -0.595 RESID 493 (R): H 8.863 8.863 8.460 0.403 RESID 494 (F): N 119.514 119.514 117.853 1.661 RESID 494 (F): HA 6.168 6.168 5.404 0.764 RESID 494 (F): C 173.470 173.470 173.235 0.235 RESID 494 (F): CA 54.772 54.772 55.529 -0.757 RESID 494 (F): CB 45.207 45.207 43.239 1.968 RESID 494 (F): H 8.565 8.565 8.796 -0.231 RESID 495 (M): N 118.693 118.693 120.343 -1.650 RESID 495 (M): HA 5.158 5.158 4.906 0.252 RESID 495 (M): C 174.326 174.326 173.855 0.471 RESID 495 (M): CA 55.320 55.320 54.393 0.927 RESID 495 (M): CB 37.170 37.170 36.746 0.424 RESID 495 (M): H 8.951 8.951 9.282 -0.331 RESID 496 (V): N 123.902 123.902 129.011 -5.109 RESID 496 (V): HA 4.869 4.869 4.381 0.488 RESID 496 (V): C 175.617 175.617 174.160 1.457 RESID 496 (V): CA 62.391 62.391 61.826 0.565 RESID 496 (V): CB 33.351 33.351 31.708 1.643 RESID 496 (V): H 8.244 8.244 8.749 -0.505 RESID 497 (F): N 126.640 126.640 127.594 -0.954 RESID 497 (F): HA 4.857 4.857 4.768 0.089 RESID 497 (F): C 174.282 174.282 173.897 0.385 RESID 497 (F): CA 57.527 57.527 57.849 -0.322 RESID 497 (F): CB 42.877 42.877 41.791 1.086 RESID 497 (F): H 8.247 8.247 8.373 -0.126 RESID 498 (E): N 120.485 120.485 125.859 -5.374 RESID 498 (E): HA 4.274 4.274 4.371 -0.097 RESID 498 (E): C 175.443 175.443 174.295 1.148 RESID 498 (E): CA 57.167 57.167 54.907 2.260 RESID 498 (E): CB 29.824 29.824 32.754 -2.930 RESID 498 (E): H 8.665 8.665 7.977 0.688 RESID 499 (D): N 119.698 119.698 117.838 1.860 RESID 499 (D): HA 4.706 4.706 4.489 0.217 RESID 499 (D): CA 53.597 53.597 55.285 -1.688 RESID 499 (D): CB 42.242 42.242 42.719 -0.477 RESID 499 (D): H 8.157 8.157 8.384 -0.227 RESID 500 (E): N 123.477 123.477 121.400 2.077 RESID 500 (E): HA 4.172 4.172 4.397 -0.225 RESID 500 (E): C 177.182 177.182 178.759 -1.577 RESID 500 (E): CA 58.131 58.131 58.896 -0.765 RESID 500 (E): CB 29.985 29.985 30.001 -0.016 RESID 500 (E): H 8.880 8.880 8.090 0.790 RESID 501 (K): N 121.327 121.327 119.492 1.835 RESID 501 (K): HA 4.785 4.785 3.966 0.819 RESID 501 (K): C 177.994 177.994 178.972 -0.978 RESID 501 (K): CA 58.206 58.206 59.506 -1.300 RESID 501 (K): CB 32.096 32.096 32.330 -0.234 RESID 501 (K): H 8.424 8.424 9.169 -0.745 RESID 502 (K): N 120.707 120.707 118.597 2.110 RESID 502 (K): HA 4.171 4.171 4.060 0.111 RESID 502 (K): C 177.100 177.100 178.957 -1.857 RESID 502 (K): CA 57.241 57.241 59.062 -1.821 RESID 502 (K): CB 32.595 32.595 32.312 0.283 RESID 502 (K): H 8.091 8.091 7.995 0.096 RESID 503 (A): N 122.298 122.298 121.278 1.020 RESID 503 (A): HA 3.924 3.924 4.188 -0.264 RESID 503 (A): C 177.986 177.986 179.023 -1.037 RESID 503 (A): CA 53.771 53.771 54.271 -0.500 RESID 503 (A): CB 18.791 18.791 18.570 0.221 RESID 503 (A): H 7.861 7.861 7.513 0.348 RESID 504 (R): N 118.387 118.387 119.405 -1.018 RESID 504 (R): HA 3.782 3.782 4.013 -0.231 RESID 504 (R): C 176.796 176.796 178.742 -1.946 RESID 504 (R): CA 57.397 57.397 59.228 -1.831 RESID 504 (R): CB 30.329 30.329 30.190 0.139 RESID 504 (R): H 8.050 8.050 8.432 -0.382 RESID 505 (Q): N 119.977 119.977 118.524 1.453 RESID 505 (Q): HA 4.729 4.729 4.071 0.658 RESID 505 (Q): C 177.193 177.193 177.847 -0.654 RESID 505 (Q): CA 57.228 57.228 58.413 -1.185 RESID 505 (Q): CB 29.115 29.115 28.500 0.615 RESID 505 (Q): H 8.094 8.094 7.633 0.461 RESID 506 (I): N 121.055 121.055 117.150 3.905 RESID 506 (I): HA 4.024 4.024 4.020 0.004 RESID 506 (I): C 177.411 177.411 177.047 0.364 RESID 506 (I): CA 62.366 62.366 62.351 0.015 RESID 506 (I): CB 37.954 37.954 38.822 -0.868 RESID 506 (I): H 8.079 8.079 7.533 0.546 RESID 507 (G): N 110.948 110.948 107.583 3.365 RESID 507 (G): C 174.601 174.601 174.523 0.078 RESID 507 (G): CA 46.128 46.128 45.115 1.013 RESID 507 (G): H 8.412 8.412 7.972 0.440 RESID 508 (E): N 120.252 120.252 118.386 1.866 RESID 508 (E): HA 4.229 4.229 4.465 -0.236 RESID 508 (E): C 176.867 176.867 177.379 -0.512 RESID 508 (E): CA 57.458 57.458 55.781 1.677 RESID 508 (E): CB 30.096 30.096 30.810 -0.714 RESID 508 (E): H 8.256 8.256 8.451 -0.195 RESID 509 (A): N 124.066 124.066 123.563 0.503 RESID 509 (A): HA 4.323 4.323 3.990 0.333 RESID 509 (A): C 177.758 177.758 177.027 0.731 RESID 509 (A): CA 53.013 53.013 54.218 -1.205 RESID 509 (A): CB 19.054 19.054 17.105 1.949 RESID 509 (A): H 8.177 8.177 7.637 0.540 RESID 510 (R): N 119.208 119.208 122.197 -2.989 RESID 510 (R): HA 4.314 4.314 4.266 0.048 RESID 510 (R): C 175.770 175.770 175.495 0.275 RESID 510 (R): CA 56.569 56.569 54.866 1.703 RESID 510 (R): CB 30.565 30.565 28.568 1.997 RESID 510 (R): H 8.218 8.218 7.970 0.248 RESID 511 (A): N 125.888 125.888 128.890 -3.002 RESID 511 (A): C 177.589 177.589 176.666 0.923 RESID 511 (A): CA 52.707 52.707 51.423 1.284 RESID 511 (A): CB 19.244 19.244 18.808 0.436 RESID 511 (A): H 8.441 8.441 8.124 0.317 RESID 512 (Q): N 119.628 119.628 122.807 -3.179 RESID 512 (Q): HA 4.373 4.373 4.491 -0.118 RESID 512 (Q): C 175.828 175.828 175.426 0.402 RESID 512 (Q): CA 55.972 55.972 55.545 0.427 RESID 512 (Q): CB 29.605 29.605 30.064 -0.459 RESID 512 (Q): H 8.376 8.376 8.305 0.071 RESID 513 (R): N 122.345 122.345 123.164 -0.819 RESID 513 (R): HA 4.348 4.348 4.736 -0.388 RESID 513 (R): C 175.344 175.344 174.976 0.368 RESID 513 (R): CA 56.302 56.302 55.589 0.713 RESID 513 (R): CB 30.748 30.748 31.611 -0.863 RESID 513 (R): H 8.314 8.314 8.718 -0.404 N HA C CA CB H RESID 402 (L): 9.191 0.469 0.683 0.600 1.006 0.318 RESID 403 (L): 8.122 0.258 -0.420 0.282 1.010 0.410 RESID 404 (V): 5.584 0.064 0.980 -1.406 1.166 -0.129 RESID 405 (S): 4.479 -0.204 1.078 0.343 -0.447 0.543 RESID 406 (E): 2.868 -0.173 1.471 -0.152 0.159 0.697 RESID 407 (M): 5.420 ----- 1.809 2.798 -2.730 0.804 RESID 408 (E): 4.103 ----- -0.157 0.780 1.849 -0.130 RESID 409 (E): -3.836 -0.385 1.786 1.803 0.709 0.041 RESID 410 (L): -1.135 -1.159 0.878 1.828 -0.703 -0.110 RESID 411 (K): 1.373 -0.100 -0.598 -0.648 -0.561 -1.007 RESID 412 (A): 1.728 -0.218 0.781 0.274 -1.800 -0.762 RESID 413 (N): 2.483 -0.184 0.812 0.712 -1.472 0.493 RESID 414 (P): ----- -0.122 0.441 -0.261 -0.088 ----- RESID 415 (N): 1.223 0.126 -0.105 0.528 0.566 0.399 RESID 416 (R): 5.860 ----- 0.521 ----- ----- 1.042 RESID 417 (R): ----- ----- ----- -1.552 ----- ----- RESID 418 (A): -2.896 0.562 0.467 1.351 0.657 -0.389 RESID 419 (V): -5.552 0.230 0.896 -0.864 2.648 0.284 RESID 420 (G): 0.401 ----- 0.262 3.889 ----- -1.548 RESID 421 (T): 2.087 0.172 -1.333 0.359 1.067 0.389 RESID 422 (V): 0.302 0.067 -0.272 -0.404 0.622 0.073 RESID 423 (I): 5.079 -0.190 -0.460 0.107 -0.357 0.598 RESID 424 (E): -2.877 -0.028 -1.378 0.219 -0.322 -0.605 RESID 425 (A): 0.018 0.139 -1.012 1.238 1.274 0.316 RESID 426 (K): -6.379 -0.049 -0.937 0.281 0.687 0.084 RESID 427 (L): 4.300 -0.294 -0.567 0.115 -0.778 0.379 RESID 428 (D): 6.939 0.007 0.056 0.076 1.402 -0.488 RESID 429 (K): 1.174 -0.188 0.444 1.800 0.422 0.234 RESID 430 (G): -1.459 ----- -0.236 0.495 ----- -0.352 RESID 431 (R): -2.484 0.052 -0.094 -0.020 1.521 -0.455 RESID 432 (G): 2.854 ----- -0.396 -0.031 ----- 0.554 RESID 433 (P): ----- -0.037 1.201 0.771 1.423 ----- RESID 434 (V): 5.382 -0.600 0.103 2.094 0.424 1.174 RESID 435 (A): -4.330 0.236 -1.214 -0.225 2.012 -0.813 RESID 436 (T): -3.392 0.067 -0.661 -0.256 -0.271 0.618 RESID 437 (L): 4.644 -0.049 0.238 0.437 -0.999 0.562 RESID 438 (L): -0.202 -0.512 0.618 0.434 1.393 0.550 RESID 439 (V): 1.653 -0.434 1.424 1.314 -0.971 0.815 RESID 440 (Q): -1.890 0.132 0.055 0.093 1.685 1.124 RESID 441 (A): 1.392 0.266 -2.216 -1.025 3.485 -0.348 RESID 442 (G): 0.989 ----- -1.513 -0.166 ----- 0.386 RESID 443 (T): -5.833 0.665 0.062 -0.235 0.147 -0.332 RESID 444 (L): 5.232 -0.165 0.172 0.018 1.169 0.120 RESID 445 (K): 1.775 0.145 1.116 0.787 -1.393 0.793 RESID 446 (V): 1.169 -0.427 1.140 2.161 0.280 -0.677 RESID 447 (G): 3.310 ----- 0.195 -0.151 ----- 0.479 RESID 448 (D): -0.812 0.104 0.516 0.431 -0.803 0.535 RESID 449 (P): ----- -0.031 -0.490 -0.558 0.261 ----- RESID 450 (I): -2.249 0.598 -0.695 0.589 1.861 -0.295 RESID 451 (V): 2.474 -0.009 0.757 0.463 0.866 0.121 RESID 452 (V): -2.623 0.409 -2.065 -1.131 0.973 -0.852 RESID 453 (G): -3.803 ----- 1.429 0.177 ----- -0.359 RESID 454 (T): 1.658 0.035 -0.088 -0.602 -0.604 0.858 RESID 455 (T): -2.734 0.387 0.248 -1.495 -0.822 0.889 RESID 456 (Y): -5.680 -0.090 -0.933 0.982 -0.123 0.460 RESID 457 (G): -3.699 ----- -0.240 0.444 ----- -0.553 RESID 458 (R): 2.646 -0.197 0.094 0.385 -1.387 -0.637 RESID 459 (V): -4.716 -0.701 0.640 0.549 0.270 -0.099 RESID 460 (R): 1.884 -0.183 -0.413 0.749 -1.128 0.204 RESID 461 (A): -0.122 -0.146 -0.360 0.803 -0.586 -0.912 RESID 462 (M): -3.893 0.295 0.075 1.367 2.378 0.299 RESID 463 (V): -5.418 0.239 1.275 0.668 1.549 -0.310 RESID 464 (N): -0.736 0.004 0.783 -0.146 -1.904 -0.088 RESID 465 (D): -1.886 -0.027 -0.187 -0.023 -0.853 0.654 RESID 466 (S): 0.571 0.221 -0.385 -0.874 -0.049 -0.902 RESID 467 (G): 1.230 ----- 0.647 0.469 ----- 0.158 RESID 468 (R): 0.922 -0.012 0.314 0.626 0.397 -0.013 RESID 469 (R): -1.821 0.096 1.291 0.919 -0.367 0.085 RESID 470 (V): -5.931 0.001 0.823 -0.408 0.747 -0.526 RESID 471 (K): 2.116 0.044 0.512 0.061 0.240 0.558 RESID 472 (E): -3.591 0.350 -0.804 -0.669 0.372 -0.075 RESID 473 (A): -2.889 -0.036 -0.276 1.051 0.963 0.033 RESID 474 (G): 2.737 ----- -1.828 1.614 ----- -0.647 RESID 475 (P): ----- -0.220 0.738 0.741 0.429 ----- RESID 476 (S): 0.698 0.127 -0.338 0.958 -0.252 -0.252 RESID 477 (M): 0.166 -0.013 ----- 0.788 -0.698 0.517 RESID 478 (P): ----- -0.074 1.638 -0.232 0.173 ----- RESID 479 (V): -0.724 0.026 -0.547 -0.578 0.623 -0.111 RESID 480 (E): 2.348 0.007 0.896 0.298 0.982 0.034 RESID 481 (I): -0.958 0.506 0.379 -0.461 1.384 0.585 RESID 482 (T): 0.265 -0.493 0.379 -0.465 -1.410 -0.247 RESID 483 (G): -1.518 ----- 1.084 -0.885 ----- 0.331 RESID 484 (L): -1.828 0.215 0.797 -0.103 0.452 -0.507 RESID 485 (H): 1.229 -0.127 0.177 1.905 -0.927 0.605 RESID 486 (D): -1.141 0.214 -1.287 -1.675 0.833 -0.230 RESID 487 (V): -1.262 -0.538 1.184 1.788 0.990 0.368 RESID 488 (P): ----- 0.260 -3.570 0.418 -0.701 ----- RESID 489 (Q): -2.680 0.004 0.569 -0.507 0.521 0.266 RESID 490 (A): -2.406 -0.474 0.562 0.962 -0.702 -0.050 RESID 491 (G): -1.054 ----- 0.559 0.345 ----- 0.282 RESID 492 (D): 0.462 -0.220 0.574 2.340 -0.989 0.202 RESID 493 (R): 2.194 -0.284 0.662 -0.120 -0.595 0.403 RESID 494 (F): 1.661 0.764 0.235 -0.757 1.968 -0.231 RESID 495 (M): -1.650 0.252 0.471 0.927 0.424 -0.331 RESID 496 (V): -5.109 0.488 1.457 0.565 1.643 -0.505 RESID 497 (F): -0.954 0.089 0.385 -0.322 1.086 -0.126 RESID 498 (E): -5.374 -0.097 1.148 2.260 -2.930 0.688 RESID 499 (D): 1.860 0.217 ----- -1.688 -0.477 -0.227 RESID 500 (E): 2.077 -0.225 -1.577 -0.765 -0.016 0.790 RESID 501 (K): 1.835 0.819 -0.978 -1.300 -0.234 -0.745 RESID 502 (K): 2.110 0.111 -1.857 -1.821 0.283 0.096 RESID 503 (A): 1.020 -0.264 -1.037 -0.500 0.221 0.348 RESID 504 (R): -1.018 -0.231 -1.946 -1.831 0.139 -0.382 RESID 505 (Q): 1.453 0.658 -0.654 -1.185 0.615 0.461 RESID 506 (I): 3.905 0.004 0.364 0.015 -0.868 0.546 RESID 507 (G): 3.365 ----- 0.078 1.013 ----- 0.440 RESID 508 (E): 1.866 -0.236 -0.512 1.677 -0.714 -0.195 RESID 509 (A): 0.503 0.333 0.731 -1.205 1.949 0.540 RESID 510 (R): -2.989 0.048 0.275 1.703 1.997 0.248 RESID 511 (A): -3.002 ----- 0.923 1.284 0.436 0.317 RESID 512 (Q): -3.179 -0.118 0.402 0.427 -0.459 0.071 RESID 513 (R): -0.819 -0.388 0.368 0.713 -0.863 -0.404 DATA CS_STAT_INFO N RMS: 3.253 ppm Count: 105 Average Difference: -0.132 +/- 3.266 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 120 Average Difference: -0.034 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 110 Average Difference: -0.041 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 112 Average Difference: -0.283 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 99 Average Difference: -0.238 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 105 Average Difference: -0.079 +/- 0.523 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.108 -0.209 RESID 401 (I): C 171.766 171.766 174.889 -3.123 RESID 401 (I): CA 60.690 60.690 60.639 0.051 RESID 401 (I): CB 38.966 38.966 37.513 1.453 RESID 402 (L): N 126.710 126.710 126.068 0.642 RESID 402 (L): HA 4.481 4.481 4.740 -0.259 RESID 402 (L): C 176.274 176.274 178.164 -1.890 RESID 402 (L): CA 55.116 55.116 54.309 0.807 RESID 402 (L): CB 42.739 42.739 43.049 -0.310 RESID 402 (L): H 8.534 8.534 8.392 0.142 RESID 403 (L): N 125.297 125.297 119.464 5.833 RESID 403 (L): HA 4.416 4.416 4.010 0.406 RESID 403 (L): C 177.291 177.291 176.219 1.072 RESID 403 (L): CA 55.240 55.240 57.396 -2.156 RESID 403 (L): CB 42.533 42.533 41.855 0.678 RESID 403 (L): H 8.549 8.549 8.839 -0.290 RESID 404 (V): N 121.507 121.507 114.559 6.948 RESID 404 (V): HA 4.133 4.133 4.164 -0.031 RESID 404 (V): C 176.497 176.497 174.175 2.322 RESID 404 (V): CA 62.923 62.923 63.264 -0.341 RESID 404 (V): CB 32.845 32.845 33.282 -0.437 RESID 404 (V): H 8.245 8.245 8.323 -0.078 RESID 405 (S): N 118.255 118.255 114.895 3.360 RESID 405 (S): HA 4.461 4.461 4.631 -0.170 RESID 405 (S): C 175.239 175.239 172.959 2.280 RESID 405 (S): CA 58.912 58.912 57.575 1.337 RESID 405 (S): CB 63.797 63.797 65.862 -2.065 RESID 405 (S): H 8.364 8.364 7.873 0.491 RESID 406 (E): N 122.679 122.679 123.220 -0.541 RESID 406 (E): HA 4.337 4.337 4.411 -0.074 RESID 406 (E): C 176.278 176.278 176.060 0.218 RESID 406 (E): CA 56.211 56.211 56.519 -0.308 RESID 406 (E): CB 30.577 30.577 28.337 2.240 RESID 406 (E): H 8.373 8.373 8.812 -0.439 RESID 407 (M): N 122.781 122.781 122.100 0.681 RESID 407 (M): C 176.304 176.304 176.756 -0.452 RESID 407 (M): CA 56.496 56.496 56.785 -0.289 RESID 407 (M): CB 32.794 32.794 32.894 -0.100 RESID 407 (M): H 8.413 8.413 8.263 0.150 RESID 408 (E): N 123.670 123.670 118.060 5.610 RESID 408 (E): C 175.311 175.311 175.043 0.268 RESID 408 (E): CA 56.228 56.228 56.136 0.091 RESID 408 (E): CB 33.082 33.082 30.810 2.272 RESID 408 (E): H 8.323 8.323 8.156 0.167 RESID 409 (E): N 122.724 122.724 122.928 -0.204 RESID 409 (E): HA 4.155 4.155 4.617 -0.462 RESID 409 (E): C 177.262 177.262 175.581 1.681 RESID 409 (E): CA 56.593 56.593 56.030 0.563 RESID 409 (E): CB 30.282 30.282 31.039 -0.757 RESID 409 (E): H 8.471 8.471 8.522 -0.051 RESID 410 (L): N 121.404 121.404 122.871 -1.467 RESID 410 (L): HA 4.249 4.249 4.483 -0.234 RESID 410 (L): C 177.925 177.925 178.062 -0.137 RESID 410 (L): CA 56.119 56.119 54.996 1.123 RESID 410 (L): CB 42.249 42.249 42.537 -0.288 RESID 410 (L): H 8.100 8.100 8.692 -0.592 RESID 411 (K): N 119.826 119.826 120.405 -0.579 RESID 411 (K): HA 4.227 4.227 4.198 0.029 RESID 411 (K): C 176.632 176.632 176.776 -0.144 RESID 411 (K): CA 56.971 56.971 57.277 -0.306 RESID 411 (K): CB 32.728 32.728 32.171 0.557 RESID 411 (K): H 7.962 7.962 8.191 -0.229 RESID 412 (A): N 122.563 122.563 118.928 3.635 RESID 412 (A): HA 4.310 4.310 4.272 0.038 RESID 412 (A): C 177.179 177.179 176.381 0.798 RESID 412 (A): CA 52.622 52.622 51.924 0.698 RESID 412 (A): CB 19.242 19.242 18.771 0.471 RESID 412 (A): H 7.977 7.977 7.651 0.326 RESID 413 (N): N 118.010 118.010 116.695 1.315 RESID 413 (N): HA 4.977 4.977 4.482 0.495 RESID 413 (N): C 173.661 173.661 173.210 0.451 RESID 413 (N): CA 51.441 51.441 53.196 -1.755 RESID 413 (N): CB 39.319 39.319 37.855 1.464 RESID 413 (N): H 8.158 8.158 7.480 0.678 RESID 414 (P): HA 4.463 4.463 4.402 0.061 RESID 414 (P): C 177.000 177.000 176.595 0.405 RESID 414 (P): CA 63.826 63.826 64.148 -0.322 RESID 414 (P): CB 32.296 32.296 32.223 0.073 RESID 415 (N): N 117.466 117.466 119.395 -1.929 RESID 415 (N): HA 4.766 4.766 4.767 -0.001 RESID 415 (N): C 174.947 174.947 175.092 -0.145 RESID 415 (N): CA 53.594 53.594 52.757 0.837 RESID 415 (N): CB 38.968 38.968 39.431 -0.463 RESID 415 (N): H 8.493 8.493 8.513 -0.020 RESID 416 (R): N 121.674 121.674 119.818 1.856 RESID 416 (R): C 176.283 176.283 177.322 -1.039 RESID 416 (R): H 8.380 8.380 8.500 -0.120 RESID 417 (R): CA 56.858 56.858 57.536 -0.678 RESID 418 (A): N 121.563 121.563 120.985 0.578 RESID 418 (A): HA 5.141 5.141 4.350 0.791 RESID 418 (A): C 176.129 176.129 176.301 -0.172 RESID 418 (A): CA 52.411 52.411 52.353 0.058 RESID 418 (A): CB 20.792 20.792 18.726 2.066 RESID 418 (A): H 7.802 7.802 8.144 -0.342 RESID 419 (V): N 112.963 112.963 110.594 2.369 RESID 419 (V): HA 4.578 4.578 4.548 0.030 RESID 419 (V): C 174.798 174.798 174.415 0.383 RESID 419 (V): CA 59.040 59.040 59.002 0.038 RESID 419 (V): CB 36.746 36.746 35.205 1.541 RESID 419 (V): H 8.094 8.094 6.986 1.108 RESID 420 (G): N 108.327 108.327 105.527 2.800 RESID 420 (G): C 172.607 172.607 172.313 0.294 RESID 420 (G): CA 47.293 47.293 44.116 3.177 RESID 420 (G): H 6.735 6.735 8.266 -1.531 RESID 421 (T): N 115.084 115.084 115.737 -0.653 RESID 421 (T): HA 5.538 5.538 5.294 0.244 RESID 421 (T): C 173.094 173.094 174.270 -1.176 RESID 421 (T): CA 60.284 60.284 61.317 -1.033 RESID 421 (T): CB 72.626 72.626 71.555 1.071 RESID 421 (T): H 8.493 8.493 7.898 0.595 RESID 422 (V): N 123.561 123.561 124.536 -0.975 RESID 422 (V): HA 4.289 4.289 4.263 0.026 RESID 422 (V): C 176.668 176.668 176.508 0.160 RESID 422 (V): CA 62.373 62.373 62.472 -0.099 RESID 422 (V): CB 32.604 32.604 31.652 0.952 RESID 422 (V): H 8.909 8.909 9.079 -0.170 RESID 423 (I): N 129.529 129.529 123.664 5.865 RESID 423 (I): HA 4.191 4.191 4.325 -0.134 RESID 423 (I): C 175.489 175.489 175.984 -0.495 RESID 423 (I): CA 62.701 62.701 62.701 -0.000 RESID 423 (I): CB 38.543 38.543 39.097 -0.554 RESID 423 (I): H 9.484 9.484 8.804 0.680 RESID 424 (E): N 115.134 115.134 118.630 -3.496 RESID 424 (E): HA 4.577 4.577 4.607 -0.030 RESID 424 (E): C 172.808 172.808 173.902 -1.094 RESID 424 (E): CA 55.145 55.145 55.412 -0.267 RESID 424 (E): CB 32.739 32.739 33.279 -0.540 RESID 424 (E): H 7.507 7.507 8.066 -0.559 RESID 425 (A): N 123.872 123.872 124.696 -0.824 RESID 425 (A): HA 5.054 5.054 4.513 0.541 RESID 425 (A): C 174.981 174.981 175.902 -0.921 RESID 425 (A): CA 52.580 52.580 51.225 1.355 RESID 425 (A): CB 23.205 23.205 21.730 1.475 RESID 425 (A): H 8.786 8.786 8.249 0.537 RESID 426 (K): N 116.507 116.507 121.730 -5.223 RESID 426 (K): HA 4.642 4.642 4.633 0.009 RESID 426 (K): C 172.964 172.964 173.810 -0.846 RESID 426 (K): CA 55.610 55.610 55.418 0.192 RESID 426 (K): CB 35.341 35.341 34.553 0.788 RESID 426 (K): H 8.811 8.811 8.206 0.605 RESID 427 (L): N 121.403 121.403 117.057 4.346 RESID 427 (L): HA 4.336 4.336 4.657 -0.321 RESID 427 (L): C 175.174 175.174 175.258 -0.084 RESID 427 (L): CA 54.409 54.409 54.182 0.227 RESID 427 (L): CB 42.304 42.304 43.163 -0.858 RESID 427 (L): H 8.679 8.679 8.278 0.401 RESID 428 (D): N 129.184 129.184 121.795 7.389 RESID 428 (D): HA 4.869 4.869 4.835 0.034 RESID 428 (D): C 176.706 176.706 176.577 0.129 RESID 428 (D): CA 53.081 53.081 52.937 0.144 RESID 428 (D): CB 44.915 44.915 43.770 1.145 RESID 428 (D): H 7.866 7.866 7.961 -0.095 RESID 429 (K): N 128.220 128.220 125.689 2.531 RESID 429 (K): HA 3.934 3.934 4.174 -0.240 RESID 429 (K): C 177.139 177.139 176.525 0.614 RESID 429 (K): CA 59.722 59.722 57.637 2.085 RESID 429 (K): CB 32.136 32.136 31.781 0.355 RESID 429 (K): H 9.075 9.075 8.777 0.298 RESID 430 (G): N 106.130 106.130 108.637 -2.507 RESID 430 (G): C 175.537 175.537 175.861 -0.324 RESID 430 (G): CA 45.719 45.719 45.291 0.428 RESID 430 (G): H 8.404 8.404 8.795 -0.391 RESID 431 (R): N 118.497 118.497 120.850 -2.353 RESID 431 (R): HA 4.473 4.473 4.198 0.275 RESID 431 (R): C 176.815 176.815 176.128 0.687 RESID 431 (R): CA 56.791 56.791 57.285 -0.494 RESID 431 (R): CB 32.896 32.896 30.870 2.026 RESID 431 (R): H 8.565 8.565 9.167 -0.602 RESID 432 (G): N 110.434 110.434 105.886 4.548 RESID 432 (G): C 171.330 171.330 172.041 -0.711 RESID 432 (G): CA 44.341 44.341 44.038 0.303 RESID 432 (G): H 8.430 8.430 7.489 0.941 RESID 433 (P): HA 4.473 4.473 4.309 0.164 RESID 433 (P): C 176.837 176.837 176.079 0.758 RESID 433 (P): CA 64.075 64.075 63.695 0.380 RESID 433 (P): CB 32.588 32.588 31.252 1.336 RESID 434 (V): N 125.536 125.536 118.585 6.951 RESID 434 (V): HA 4.847 4.847 5.370 -0.523 RESID 434 (V): C 174.210 174.210 174.269 -0.059 RESID 434 (V): CA 60.942 60.942 58.569 2.373 RESID 434 (V): CB 35.629 35.629 35.635 -0.006 RESID 434 (V): H 9.393 9.393 8.144 1.249 RESID 435 (A): N 122.274 122.274 123.357 -1.083 RESID 435 (A): HA 5.141 5.141 4.682 0.459 RESID 435 (A): C 175.185 175.185 176.100 -0.915 RESID 435 (A): CA 50.583 50.583 51.511 -0.928 RESID 435 (A): CB 23.358 23.358 21.756 1.602 RESID 435 (A): H 7.862 7.862 8.235 -0.373 RESID 436 (T): N 120.389 120.389 122.626 -2.237 RESID 436 (T): HA 5.075 5.075 5.017 0.058 RESID 436 (T): C 173.384 173.384 174.153 -0.769 RESID 436 (T): CA 62.266 62.266 61.828 0.438 RESID 436 (T): CB 68.601 68.601 68.858 -0.257 RESID 436 (T): H 9.300 9.300 8.618 0.682 RESID 437 (L): N 129.246 129.246 124.172 5.074 RESID 437 (L): HA 4.963 4.963 4.910 0.053 RESID 437 (L): C 174.427 174.427 174.203 0.224 RESID 437 (L): CA 53.254 53.254 53.063 0.191 RESID 437 (L): CB 43.704 43.704 44.521 -0.817 RESID 437 (L): H 9.741 9.741 9.155 0.586 RESID 438 (L): N 121.565 121.565 121.849 -0.284 RESID 438 (L): HA 4.498 4.498 5.128 -0.630 RESID 438 (L): C 176.449 176.449 175.176 1.273 RESID 438 (L): CA 53.668 53.668 53.323 0.345 RESID 438 (L): CB 44.206 44.206 43.583 0.624 RESID 438 (L): H 9.071 9.071 8.681 0.390 RESID 439 (V): N 129.389 129.389 127.399 1.990 RESID 439 (V): HA 3.884 3.884 4.546 -0.662 RESID 439 (V): C 176.014 176.014 174.902 1.112 RESID 439 (V): CA 64.536 64.536 62.309 2.227 RESID 439 (V): CB 31.478 31.478 33.628 -2.150 RESID 439 (V): H 8.876 8.876 8.211 0.665 RESID 440 (Q): N 127.140 127.140 127.908 -0.768 RESID 440 (Q): HA 4.563 4.563 4.428 0.135 RESID 440 (Q): C 175.808 175.808 176.592 -0.784 RESID 440 (Q): CA 56.943 56.943 56.904 0.039 RESID 440 (Q): CB 30.785 30.785 29.547 1.238 RESID 440 (Q): H 9.668 9.668 8.750 0.918 RESID 441 (A): N 121.269 121.269 120.768 0.501 RESID 441 (A): HA 4.457 4.457 4.350 0.107 RESID 441 (A): C 175.327 175.327 178.263 -2.936 RESID 441 (A): CA 52.156 52.156 53.967 -1.811 RESID 441 (A): CB 22.033 22.033 18.888 3.145 RESID 441 (A): H 7.953 7.953 8.233 -0.280 RESID 442 (G): N 107.036 107.036 103.808 3.228 RESID 442 (G): C 171.699 171.699 173.181 -1.482 RESID 442 (G): CA 44.880 44.880 45.095 -0.215 RESID 442 (G): H 8.432 8.432 7.876 0.556 RESID 443 (T): N 110.749 110.749 117.366 -6.617 RESID 443 (T): HA 5.415 5.415 4.620 0.795 RESID 443 (T): C 173.088 173.088 172.784 0.304 RESID 443 (T): CA 61.276 61.276 61.742 -0.466 RESID 443 (T): CB 72.206 72.206 71.945 0.261 RESID 443 (T): H 7.749 7.749 7.932 -0.183 RESID 444 (L): N 130.790 130.790 125.868 4.922 RESID 444 (L): HA 4.547 4.547 4.641 -0.094 RESID 444 (L): C 174.350 174.350 174.248 0.102 RESID 444 (L): CA 53.849 53.849 53.915 -0.066 RESID 444 (L): CB 46.043 46.043 44.293 1.750 RESID 444 (L): H 9.181 9.181 9.176 0.005 RESID 445 (K): N 125.446 125.446 125.759 -0.313 RESID 445 (K): HA 5.111 5.111 5.040 0.071 RESID 445 (K): C 176.354 176.354 175.741 0.613 RESID 445 (K): CA 55.145 55.145 53.720 1.425 RESID 445 (K): CB 35.861 35.861 37.096 -1.235 RESID 445 (K): H 9.093 9.093 8.204 0.889 RESID 446 (V): N 119.855 119.855 120.154 -0.299 RESID 446 (V): HA 3.399 3.399 3.785 -0.386 RESID 446 (V): C 176.855 176.855 176.064 0.791 RESID 446 (V): CA 65.721 65.721 63.682 2.039 RESID 446 (V): CB 31.829 31.829 31.445 0.385 RESID 446 (V): H 7.610 7.610 8.453 -0.843 RESID 447 (G): N 116.956 116.956 114.255 2.701 RESID 447 (G): C 174.492 174.492 173.940 0.552 RESID 447 (G): CA 44.692 44.692 44.950 -0.258 RESID 447 (G): H 9.215 9.215 9.172 0.043 RESID 448 (D): N 123.061 123.061 122.751 0.310 RESID 448 (D): HA 4.990 4.990 4.916 0.074 RESID 448 (D): C 174.800 174.800 174.030 0.770 RESID 448 (D): CA 53.729 53.729 52.593 1.136 RESID 448 (D): CB 40.529 40.529 41.495 -0.966 RESID 448 (D): H 8.114 8.114 7.575 0.539 RESID 449 (P): HA 5.053 5.053 5.015 0.038 RESID 449 (P): C 175.965 175.965 176.266 -0.301 RESID 449 (P): CA 62.189 62.189 62.129 0.060 RESID 449 (P): CB 31.562 31.562 31.371 0.191 RESID 450 (I): N 119.436 119.436 120.865 -1.429 RESID 450 (I): HA 5.297 5.297 4.664 0.633 RESID 450 (I): C 173.654 173.654 174.112 -0.458 RESID 450 (I): CA 59.550 59.550 58.715 0.835 RESID 450 (I): CB 43.329 43.329 41.219 2.110 RESID 450 (I): H 8.655 8.655 8.606 0.049 RESID 451 (V): N 124.081 124.081 121.732 2.349 RESID 451 (V): HA 4.667 4.667 5.063 -0.396 RESID 451 (V): C 175.310 175.310 173.769 1.541 RESID 451 (V): CA 61.888 61.888 59.827 2.061 RESID 451 (V): CB 34.196 34.196 34.906 -0.710 RESID 451 (V): H 8.634 8.634 8.117 0.517 RESID 452 (V): N 124.711 124.711 128.193 -3.482 RESID 452 (V): HA 4.892 4.892 4.668 0.224 RESID 452 (V): C 174.357 174.357 176.051 -1.694 RESID 452 (V): CA 59.552 59.552 60.491 -0.939 RESID 452 (V): CB 33.000 33.000 33.164 -0.164 RESID 452 (V): H 8.188 8.188 9.171 -0.983 RESID 453 (G): N 115.346 115.346 118.362 -3.016 RESID 453 (G): C 175.882 175.882 174.753 1.129 RESID 453 (G): CA 47.190 47.190 46.753 0.437 RESID 453 (G): H 8.624 8.624 9.004 -0.380 RESID 454 (T): N 118.350 118.350 119.327 -0.977 RESID 454 (T): HA 4.542 4.542 4.565 -0.023 RESID 454 (T): C 174.449 174.449 173.814 0.635 RESID 454 (T): CA 61.494 61.494 61.765 -0.271 RESID 454 (T): CB 69.003 69.003 70.510 -1.507 RESID 454 (T): H 9.178 9.178 8.432 0.746 RESID 455 (T): N 118.515 118.515 119.646 -1.131 RESID 455 (T): HA 5.069 5.069 4.743 0.326 RESID 455 (T): C 172.905 172.905 172.599 0.306 RESID 455 (T): CA 60.249 60.249 61.638 -1.389 RESID 455 (T): CB 70.321 70.321 70.916 -0.595 RESID 455 (T): H 8.861 8.861 8.100 0.761 RESID 456 (Y): N 118.020 118.020 121.396 -3.376 RESID 456 (Y): HA 5.469 5.469 5.555 -0.086 RESID 456 (Y): C 173.540 173.540 174.389 -0.849 RESID 456 (Y): CA 56.060 56.060 55.102 0.958 RESID 456 (Y): CB 40.429 40.429 41.117 -0.688 RESID 456 (Y): H 8.963 8.963 8.316 0.647 RESID 457 (G): N 105.066 105.066 108.030 -2.964 RESID 457 (G): C 171.432 171.432 171.776 -0.344 RESID 457 (G): CA 45.962 45.962 45.443 0.519 RESID 457 (G): H 8.628 8.628 9.210 -0.582 RESID 458 (R): N 122.757 122.757 119.843 2.914 RESID 458 (R): HA 5.177 5.177 5.289 -0.112 RESID 458 (R): C 175.536 175.536 175.306 0.230 RESID 458 (R): CA 54.985 54.985 54.828 0.157 RESID 458 (R): CB 32.991 32.991 34.561 -1.570 RESID 458 (R): H 7.718 7.718 8.499 -0.781 RESID 459 (V): N 122.971 122.971 127.032 -4.061 RESID 459 (V): HA 3.794 3.794 4.461 -0.667 RESID 459 (V): C 177.039 177.039 176.252 0.787 RESID 459 (V): CA 64.846 64.846 64.048 0.798 RESID 459 (V): CB 31.687 31.687 31.356 0.331 RESID 459 (V): H 8.537 8.537 8.835 -0.298 RESID 460 (R): N 132.495 132.495 130.117 2.378 RESID 460 (R): HA 4.406 4.406 4.385 0.021 RESID 460 (R): C 175.346 175.346 175.343 0.003 RESID 460 (R): CA 57.357 57.357 58.257 -0.900 RESID 460 (R): CB 30.860 30.860 31.645 -0.785 RESID 460 (R): H 8.795 8.795 8.910 -0.115 RESID 461 (A): N 119.625 119.625 117.961 1.664 RESID 461 (A): HA 4.442 4.442 4.612 -0.170 RESID 461 (A): C 174.955 174.955 175.442 -0.487 RESID 461 (A): CA 51.575 51.575 50.751 0.824 RESID 461 (A): CB 21.596 21.596 22.068 -0.472 RESID 461 (A): H 7.486 7.486 7.923 -0.437 RESID 462 (M): N 118.846 118.846 121.065 -2.219 RESID 462 (M): HA 5.278 5.278 4.959 0.319 RESID 462 (M): C 174.393 174.393 174.007 0.386 RESID 462 (M): CA 55.208 55.208 54.500 0.708 RESID 462 (M): CB 37.847 37.847 36.458 1.389 RESID 462 (M): H 8.608 8.608 8.559 0.049 RESID 463 (V): N 121.950 121.950 127.353 -5.403 RESID 463 (V): HA 4.975 4.975 5.046 -0.071 RESID 463 (V): C 175.852 175.852 173.042 2.810 RESID 463 (V): CA 60.262 60.262 59.178 1.084 RESID 463 (V): CB 35.492 35.492 36.309 -0.817 RESID 463 (V): H 8.768 8.768 8.719 0.049 RESID 464 (N): N 123.438 123.438 126.398 -2.960 RESID 464 (N): HA 5.032 5.032 5.202 -0.170 RESID 464 (N): C 176.659 176.659 175.982 0.677 RESID 464 (N): CA 51.436 51.436 51.626 -0.190 RESID 464 (N): CB 39.095 39.095 40.615 -1.520 RESID 464 (N): H 8.765 8.765 8.648 0.117 RESID 465 (D): N 117.873 117.873 120.040 -2.167 RESID 465 (D): HA 4.395 4.395 4.406 -0.011 RESID 465 (D): C 177.198 177.198 176.802 0.396 RESID 465 (D): CA 56.335 56.335 56.624 -0.289 RESID 465 (D): CB 39.901 39.901 40.611 -0.709 RESID 465 (D): H 9.043 9.043 8.361 0.682 RESID 466 (S): N 114.151 114.151 113.325 0.826 RESID 466 (S): HA 4.703 4.703 4.477 0.226 RESID 466 (S): C 174.942 174.942 175.009 -0.067 RESID 466 (S): CA 58.281 58.281 58.904 -0.623 RESID 466 (S): CB 63.943 63.943 64.252 -0.309 RESID 466 (S): H 7.811 7.811 8.644 -0.833 RESID 467 (G): N 109.342 109.342 108.510 0.832 RESID 467 (G): C 174.075 174.075 173.545 0.530 RESID 467 (G): CA 45.700 45.700 45.334 0.366 RESID 467 (G): H 8.317 8.317 8.168 0.149 RESID 468 (R): N 120.971 120.971 120.235 0.736 RESID 468 (R): HA 4.461 4.461 4.402 0.059 RESID 468 (R): C 175.624 175.624 175.654 -0.030 RESID 468 (R): CA 55.003 55.003 54.640 0.363 RESID 468 (R): CB 31.231 31.231 30.739 0.492 RESID 468 (R): H 7.861 7.861 7.798 0.063 RESID 469 (R): N 123.800 123.800 126.605 -2.805 RESID 469 (R): HA 4.861 4.861 4.890 -0.029 RESID 469 (R): C 177.027 177.027 175.658 1.369 RESID 469 (R): CA 56.566 56.566 55.459 1.107 RESID 469 (R): CB 30.274 30.274 30.732 -0.458 RESID 469 (R): H 8.631 8.631 8.627 0.004 RESID 470 (V): N 117.176 117.176 123.120 -5.944 RESID 470 (V): HA 4.772 4.772 4.683 0.089 RESID 470 (V): C 175.117 175.117 175.037 0.080 RESID 470 (V): CA 59.521 59.521 59.507 0.014 RESID 470 (V): CB 35.763 35.763 35.296 0.467 RESID 470 (V): H 8.283 8.283 8.904 -0.621 RESID 471 (K): N 118.230 118.230 118.709 -0.479 RESID 471 (K): HA 4.541 4.541 4.387 0.154 RESID 471 (K): C 176.123 176.123 175.939 0.184 RESID 471 (K): CA 56.730 56.730 57.265 -0.535 RESID 471 (K): CB 34.015 34.015 33.267 0.748 RESID 471 (K): H 8.757 8.757 8.592 0.165 RESID 472 (E): N 115.807 115.807 115.986 -0.179 RESID 472 (E): HA 5.285 5.285 5.198 0.087 RESID 472 (E): C 173.673 173.673 174.909 -1.236 RESID 472 (E): CA 54.554 54.554 54.712 -0.158 RESID 472 (E): CB 33.394 33.394 32.556 0.838 RESID 472 (E): H 7.447 7.447 7.648 -0.201 RESID 473 (A): N 123.402 123.402 123.311 0.091 RESID 473 (A): HA 4.752 4.752 4.698 0.054 RESID 473 (A): C 175.198 175.198 175.470 -0.272 RESID 473 (A): CA 52.284 52.284 50.637 1.647 RESID 473 (A): CB 23.482 23.482 22.799 0.683 RESID 473 (A): H 9.133 9.133 8.913 0.220 RESID 474 (G): N 111.104 111.104 107.089 4.015 RESID 474 (G): C 170.713 170.713 172.302 -1.589 RESID 474 (G): CA 43.689 43.689 42.220 1.469 RESID 474 (G): H 7.946 7.946 8.567 -0.621 RESID 475 (P): HA 4.311 4.311 4.716 -0.405 RESID 475 (P): C 177.714 177.714 176.764 0.950 RESID 475 (P): CA 63.737 63.737 62.703 1.034 RESID 475 (P): CB 32.731 32.731 32.366 0.365 RESID 476 (S): N 112.937 112.937 111.660 1.277 RESID 476 (S): HA 4.112 4.112 4.026 0.086 RESID 476 (S): C 173.248 173.248 173.344 -0.096 RESID 476 (S): CA 60.499 60.499 59.911 0.588 RESID 476 (S): CB 62.436 62.436 62.012 0.424 RESID 476 (S): H 8.696 8.696 9.064 -0.368 RESID 477 (M): N 121.086 121.086 119.994 1.092 RESID 477 (M): HA 4.998 4.998 5.087 -0.089 RESID 477 (M): CA 53.511 53.511 52.834 0.678 RESID 477 (M): CB 34.476 34.476 35.397 -0.921 RESID 477 (M): H 8.033 8.033 7.455 0.578 RESID 478 (P): HA 5.390 5.390 5.558 -0.168 RESID 478 (P): C 177.707 177.707 176.213 1.494 RESID 478 (P): CA 62.194 62.194 62.133 0.061 RESID 478 (P): CB 31.662 31.662 31.472 0.190 RESID 479 (V): N 116.453 116.453 116.498 -0.045 RESID 479 (V): HA 4.948 4.948 4.849 0.099 RESID 479 (V): C 173.456 173.456 173.676 -0.220 RESID 479 (V): CA 58.807 58.807 59.353 -0.546 RESID 479 (V): CB 36.283 36.283 36.240 0.043 RESID 479 (V): H 8.824 8.824 8.815 0.009 RESID 480 (E): N 124.770 124.770 123.674 1.096 RESID 480 (E): HA 5.167 5.167 5.358 -0.191 RESID 480 (E): C 177.424 177.424 176.107 1.317 RESID 480 (E): CA 55.139 55.139 53.902 1.237 RESID 480 (E): CB 31.745 31.745 32.211 -0.465 RESID 480 (E): H 9.124 9.124 9.065 0.059 RESID 481 (I): N 120.936 120.936 122.676 -1.740 RESID 481 (I): HA 5.706 5.706 5.292 0.414 RESID 481 (I): C 175.572 175.572 175.238 0.334 RESID 481 (I): CA 58.807 58.807 59.168 -0.361 RESID 481 (I): CB 42.002 42.002 40.797 1.205 RESID 481 (I): H 9.392 9.392 8.746 0.646 RESID 482 (T): N 110.801 110.801 110.743 0.058 RESID 482 (T): HA 4.879 4.879 5.089 -0.210 RESID 482 (T): C 175.338 175.338 174.925 0.413 RESID 482 (T): CA 59.659 59.659 60.452 -0.793 RESID 482 (T): CB 71.259 71.259 72.197 -0.938 RESID 482 (T): H 7.750 7.750 8.021 -0.271 RESID 483 (G): N 107.028 107.028 109.349 -2.321 RESID 483 (G): C 175.915 175.915 173.395 2.520 RESID 483 (G): CA 44.838 44.838 45.901 -1.063 RESID 483 (G): H 9.118 9.118 8.728 0.390 RESID 484 (L): N 119.085 119.085 121.174 -2.089 RESID 484 (L): HA 4.438 4.438 4.461 -0.023 RESID 484 (L): C 177.210 177.210 176.285 0.925 RESID 484 (L): CA 54.843 54.843 54.505 0.338 RESID 484 (L): CB 42.905 42.905 43.084 -0.179 RESID 484 (L): H 7.635 7.635 7.911 -0.276 RESID 485 (H): N 117.566 117.566 116.920 0.646 RESID 485 (H): HA 4.206 4.206 4.290 -0.084 RESID 485 (H): C 173.625 173.625 173.475 0.150 RESID 485 (H): CA 58.759 58.759 56.868 1.891 RESID 485 (H): CB 28.844 28.844 29.708 -0.864 RESID 485 (H): H 8.685 8.685 8.355 0.330 RESID 486 (D): N 115.776 115.776 117.276 -1.500 RESID 486 (D): HA 4.821 4.821 4.618 0.203 RESID 486 (D): C 172.539 172.539 173.891 -1.352 RESID 486 (D): CA 51.249 51.249 52.841 -1.592 RESID 486 (D): CB 44.172 44.172 43.266 0.906 RESID 486 (D): H 7.558 7.558 7.774 -0.216 RESID 487 (V): N 119.107 119.107 120.799 -1.692 RESID 487 (V): HA 3.923 3.923 4.392 -0.469 RESID 487 (V): C 175.504 175.504 174.411 1.093 RESID 487 (V): CA 61.101 61.101 58.794 2.307 RESID 487 (V): CB 32.566 32.566 32.949 -0.383 RESID 487 (V): H 8.694 8.694 8.296 0.398 RESID 488 (P): HA 4.848 4.848 4.685 0.163 RESID 488 (P): C 172.542 172.542 175.220 -2.678 RESID 488 (P): CA 62.379 62.379 61.889 0.490 RESID 488 (P): CB 32.218 32.218 32.518 -0.300 RESID 489 (Q): N 115.692 115.692 118.446 -2.754 RESID 489 (Q): HA 4.471 4.471 4.548 -0.077 RESID 489 (Q): C 175.929 175.929 175.205 0.724 RESID 489 (Q): CA 54.200 54.200 54.640 -0.440 RESID 489 (Q): CB 31.296 31.296 31.987 -0.691 RESID 489 (Q): H 8.688 8.688 8.426 0.262 RESID 490 (A): N 124.403 124.403 125.828 -1.425 RESID 490 (A): HA 3.654 3.654 4.146 -0.492 RESID 490 (A): C 178.604 178.604 178.277 0.327 RESID 490 (A): CA 53.976 53.976 52.767 1.209 RESID 490 (A): CB 17.894 17.894 18.867 -0.973 RESID 490 (A): H 8.660 8.660 8.581 0.079 RESID 491 (G): N 112.651 112.651 112.748 -0.097 RESID 491 (G): C 174.870 174.870 174.207 0.663 RESID 491 (G): CA 44.979 44.979 44.904 0.075 RESID 491 (G): H 9.116 9.116 8.869 0.247 RESID 492 (D): N 121.686 121.686 120.982 0.704 RESID 492 (D): HA 4.602 4.602 4.868 -0.266 RESID 492 (D): C 175.548 175.548 174.932 0.616 RESID 492 (D): CA 55.636 55.636 53.202 2.434 RESID 492 (D): CB 41.879 41.879 42.922 -1.043 RESID 492 (D): H 8.171 8.171 7.790 0.381 RESID 493 (R): N 119.848 119.848 117.312 2.536 RESID 493 (R): HA 5.116 5.116 5.386 -0.270 RESID 493 (R): C 176.668 176.668 175.938 0.730 RESID 493 (R): CA 54.893 54.893 55.040 -0.147 RESID 493 (R): CB 31.540 31.540 32.297 -0.757 RESID 493 (R): H 8.863 8.863 8.462 0.401 RESID 494 (F): N 119.514 119.514 116.616 2.898 RESID 494 (F): HA 6.168 6.168 5.539 0.629 RESID 494 (F): C 173.470 173.470 173.226 0.244 RESID 494 (F): CA 54.772 54.772 55.513 -0.741 RESID 494 (F): CB 45.207 45.207 43.098 2.109 RESID 494 (F): H 8.565 8.565 8.699 -0.134 RESID 495 (M): N 118.693 118.693 120.206 -1.513 RESID 495 (M): HA 5.158 5.158 4.890 0.268 RESID 495 (M): C 174.326 174.326 173.980 0.346 RESID 495 (M): CA 55.320 55.320 54.745 0.575 RESID 495 (M): CB 37.170 37.170 36.539 0.631 RESID 495 (M): H 8.951 8.951 9.144 -0.193 RESID 496 (V): N 123.902 123.902 125.578 -1.676 RESID 496 (V): HA 4.869 4.869 4.393 0.476 RESID 496 (V): C 175.617 175.617 174.353 1.264 RESID 496 (V): CA 62.391 62.391 61.133 1.258 RESID 496 (V): CB 33.351 33.351 35.186 -1.835 RESID 496 (V): H 8.244 8.244 8.475 -0.231 RESID 497 (F): N 126.640 126.640 122.538 4.102 RESID 497 (F): HA 4.857 4.857 4.973 -0.116 RESID 497 (F): C 174.282 174.282 174.878 -0.596 RESID 497 (F): CA 57.527 57.527 55.632 1.895 RESID 497 (F): CB 42.877 42.877 41.411 1.466 RESID 497 (F): H 8.247 8.247 8.028 0.219 RESID 498 (E): N 120.485 120.485 121.246 -0.761 RESID 498 (E): HA 4.274 4.274 4.447 -0.173 RESID 498 (E): C 175.443 175.443 177.213 -1.770 RESID 498 (E): CA 57.167 57.167 57.407 -0.240 RESID 498 (E): CB 29.824 29.824 30.030 -0.206 RESID 498 (E): H 8.665 8.665 8.720 -0.055 RESID 499 (D): N 119.698 119.698 119.453 0.245 RESID 499 (D): HA 4.706 4.706 4.294 0.412 RESID 499 (D): CA 53.597 53.597 57.557 -3.960 RESID 499 (D): CB 42.242 42.242 39.542 2.700 RESID 499 (D): H 8.157 8.157 8.513 -0.356 RESID 500 (E): N 123.477 123.477 120.089 3.388 RESID 500 (E): HA 4.172 4.172 4.123 0.049 RESID 500 (E): C 177.182 177.182 178.499 -1.317 RESID 500 (E): CA 58.131 58.131 59.307 -1.176 RESID 500 (E): CB 29.985 29.985 29.238 0.747 RESID 500 (E): H 8.880 8.880 8.193 0.687 RESID 501 (K): N 121.327 121.327 119.963 1.364 RESID 501 (K): HA 4.785 4.785 4.074 0.711 RESID 501 (K): C 177.994 177.994 178.686 -0.692 RESID 501 (K): CA 58.206 58.206 58.899 -0.693 RESID 501 (K): CB 32.096 32.096 31.846 0.250 RESID 501 (K): H 8.424 8.424 8.336 0.088 RESID 502 (K): N 120.707 120.707 118.008 2.699 RESID 502 (K): HA 4.171 4.171 4.271 -0.100 RESID 502 (K): C 177.100 177.100 178.529 -1.429 RESID 502 (K): CA 57.241 57.241 57.732 -0.491 RESID 502 (K): CB 32.595 32.595 32.582 0.013 RESID 502 (K): H 8.091 8.091 7.540 0.551 RESID 503 (A): N 122.298 122.298 123.219 -0.921 RESID 503 (A): HA 3.924 3.924 3.977 -0.053 RESID 503 (A): C 177.986 177.986 179.414 -1.428 RESID 503 (A): CA 53.771 53.771 55.621 -1.850 RESID 503 (A): CB 18.791 18.791 18.446 0.345 RESID 503 (A): H 7.861 7.861 8.554 -0.693 RESID 504 (R): N 118.387 118.387 117.200 1.187 RESID 504 (R): HA 3.782 3.782 4.111 -0.329 RESID 504 (R): C 176.796 176.796 178.331 -1.535 RESID 504 (R): CA 57.397 57.397 58.174 -0.777 RESID 504 (R): CB 30.329 30.329 29.851 0.478 RESID 504 (R): H 8.050 8.050 8.044 0.006 RESID 505 (Q): N 119.977 119.977 119.340 0.637 RESID 505 (Q): HA 4.729 4.729 4.184 0.545 RESID 505 (Q): C 177.193 177.193 176.988 0.205 RESID 505 (Q): CA 57.228 57.228 58.008 -0.780 RESID 505 (Q): CB 29.115 29.115 28.957 0.158 RESID 505 (Q): H 8.094 8.094 7.682 0.412 RESID 506 (I): N 121.055 121.055 117.756 3.299 RESID 506 (I): HA 4.024 4.024 4.120 -0.096 RESID 506 (I): C 177.411 177.411 177.086 0.325 RESID 506 (I): CA 62.366 62.366 62.809 -0.443 RESID 506 (I): CB 37.954 37.954 39.591 -1.637 RESID 506 (I): H 8.079 8.079 8.048 0.031 RESID 507 (G): N 110.948 110.948 106.010 4.938 RESID 507 (G): C 174.601 174.601 174.296 0.305 RESID 507 (G): CA 46.128 46.128 44.791 1.337 RESID 507 (G): H 8.412 8.412 8.030 0.382 RESID 508 (E): N 120.252 120.252 121.128 -0.876 RESID 508 (E): HA 4.229 4.229 4.120 0.109 RESID 508 (E): C 176.867 176.867 175.701 1.166 RESID 508 (E): CA 57.458 57.458 57.902 -0.444 RESID 508 (E): CB 30.096 30.096 30.257 -0.161 RESID 508 (E): H 8.256 8.256 8.532 -0.276 RESID 509 (A): N 124.066 124.066 120.510 3.556 RESID 509 (A): HA 4.323 4.323 4.769 -0.446 RESID 509 (A): C 177.758 177.758 176.625 1.133 RESID 509 (A): CA 53.013 53.013 51.132 1.881 RESID 509 (A): CB 19.054 19.054 20.337 -1.283 RESID 509 (A): H 8.177 8.177 7.724 0.453 RESID 510 (R): N 119.208 119.208 123.470 -4.262 RESID 510 (R): HA 4.314 4.314 4.327 -0.013 RESID 510 (R): C 175.770 175.770 177.473 -1.703 RESID 510 (R): CA 56.569 56.569 58.166 -1.597 RESID 510 (R): CB 30.565 30.565 30.564 0.001 RESID 510 (R): H 8.218 8.218 8.764 -0.546 RESID 511 (A): N 125.888 125.888 121.817 4.071 RESID 511 (A): C 177.589 177.589 177.190 0.399 RESID 511 (A): CA 52.707 52.707 52.878 -0.171 RESID 511 (A): CB 19.244 19.244 19.057 0.187 RESID 511 (A): H 8.441 8.441 8.322 0.119 RESID 512 (Q): N 119.628 119.628 115.071 4.557 RESID 512 (Q): HA 4.373 4.373 4.365 0.008 RESID 512 (Q): C 175.828 175.828 174.924 0.904 RESID 512 (Q): CA 55.972 55.972 55.040 0.932 RESID 512 (Q): CB 29.605 29.605 29.847 -0.242 RESID 512 (Q): H 8.376 8.376 7.887 0.489 RESID 513 (R): N 122.345 122.345 119.141 3.204 RESID 513 (R): HA 4.348 4.348 4.290 0.058 RESID 513 (R): C 175.344 175.344 176.039 -0.695 RESID 513 (R): CA 56.302 56.302 56.685 -0.383 RESID 513 (R): CB 30.748 30.748 30.672 0.076 RESID 513 (R): H 8.314 8.314 8.671 -0.357 N HA C CA CB H RESID 402 (L): 0.642 -0.259 -1.890 0.807 -0.310 0.142 RESID 403 (L): 5.833 0.406 1.072 -2.156 0.678 -0.290 RESID 404 (V): 6.948 -0.031 2.322 -0.341 -0.437 -0.078 RESID 405 (S): 3.360 -0.170 2.280 1.337 -2.065 0.491 RESID 406 (E): -0.541 -0.074 0.218 -0.308 2.240 -0.439 RESID 407 (M): 0.681 ----- -0.452 -0.289 -0.100 0.150 RESID 408 (E): 5.610 ----- 0.268 0.091 2.272 0.167 RESID 409 (E): -0.204 -0.462 1.681 0.563 -0.757 -0.051 RESID 410 (L): -1.467 -0.234 -0.137 1.123 -0.288 -0.592 RESID 411 (K): -0.579 0.029 -0.144 -0.306 0.557 -0.229 RESID 412 (A): 3.635 0.038 0.798 0.698 0.471 0.326 RESID 413 (N): 1.315 0.495 0.451 -1.755 1.464 0.678 RESID 414 (P): ----- 0.061 0.405 -0.322 0.073 ----- RESID 415 (N): -1.929 -0.001 -0.145 0.837 -0.463 -0.020 RESID 416 (R): 1.856 ----- -1.039 ----- ----- -0.120 RESID 417 (R): ----- ----- ----- -0.678 ----- ----- RESID 418 (A): 0.578 0.791 -0.172 0.058 2.066 -0.342 RESID 419 (V): 2.369 0.030 0.383 0.038 1.541 1.108 RESID 420 (G): 2.800 ----- 0.294 3.177 ----- -1.531 RESID 421 (T): -0.653 0.244 -1.176 -1.033 1.071 0.595 RESID 422 (V): -0.975 0.026 0.160 -0.099 0.952 -0.170 RESID 423 (I): 5.865 -0.134 -0.495 -0.000 -0.554 0.680 RESID 424 (E): -3.496 -0.030 -1.094 -0.267 -0.540 -0.559 RESID 425 (A): -0.824 0.541 -0.921 1.355 1.475 0.537 RESID 426 (K): -5.223 0.009 -0.846 0.192 0.788 0.605 RESID 427 (L): 4.346 -0.321 -0.084 0.227 -0.858 0.401 RESID 428 (D): 7.389 0.034 0.129 0.144 1.145 -0.095 RESID 429 (K): 2.531 -0.240 0.614 2.085 0.355 0.298 RESID 430 (G): -2.507 ----- -0.324 0.428 ----- -0.391 RESID 431 (R): -2.353 0.275 0.687 -0.494 2.026 -0.602 RESID 432 (G): 4.548 ----- -0.711 0.303 ----- 0.941 RESID 433 (P): ----- 0.164 0.758 0.380 1.336 ----- RESID 434 (V): 6.951 -0.523 -0.059 2.373 -0.006 1.249 RESID 435 (A): -1.083 0.459 -0.915 -0.928 1.602 -0.373 RESID 436 (T): -2.237 0.058 -0.769 0.438 -0.257 0.682 RESID 437 (L): 5.074 0.053 0.224 0.191 -0.817 0.586 RESID 438 (L): -0.284 -0.630 1.273 0.345 0.624 0.390 RESID 439 (V): 1.990 -0.662 1.112 2.227 -2.150 0.665 RESID 440 (Q): -0.768 0.135 -0.784 0.039 1.238 0.918 RESID 441 (A): 0.501 0.107 -2.936 -1.811 3.145 -0.280 RESID 442 (G): 3.228 ----- -1.482 -0.215 ----- 0.556 RESID 443 (T): -6.617 0.795 0.304 -0.466 0.261 -0.183 RESID 444 (L): 4.922 -0.094 0.102 -0.066 1.750 0.005 RESID 445 (K): -0.313 0.071 0.613 1.425 -1.235 0.889 RESID 446 (V): -0.299 -0.386 0.791 2.039 0.385 -0.843 RESID 447 (G): 2.701 ----- 0.552 -0.258 ----- 0.043 RESID 448 (D): 0.310 0.074 0.770 1.136 -0.966 0.539 RESID 449 (P): ----- 0.038 -0.301 0.060 0.191 ----- RESID 450 (I): -1.429 0.633 -0.458 0.835 2.110 0.049 RESID 451 (V): 2.349 -0.396 1.541 2.061 -0.710 0.517 RESID 452 (V): -3.482 0.224 -1.694 -0.939 -0.164 -0.983 RESID 453 (G): -3.016 ----- 1.129 0.437 ----- -0.380 RESID 454 (T): -0.977 -0.023 0.635 -0.271 -1.507 0.746 RESID 455 (T): -1.131 0.326 0.306 -1.389 -0.595 0.761 RESID 456 (Y): -3.376 -0.086 -0.849 0.958 -0.688 0.647 RESID 457 (G): -2.964 ----- -0.344 0.519 ----- -0.582 RESID 458 (R): 2.914 -0.112 0.230 0.157 -1.570 -0.781 RESID 459 (V): -4.061 -0.667 0.787 0.798 0.331 -0.298 RESID 460 (R): 2.378 0.021 0.003 -0.900 -0.785 -0.115 RESID 461 (A): 1.664 -0.170 -0.487 0.824 -0.472 -0.437 RESID 462 (M): -2.219 0.319 0.386 0.708 1.389 0.049 RESID 463 (V): -5.403 -0.071 2.810 1.084 -0.817 0.049 RESID 464 (N): -2.960 -0.170 0.677 -0.190 -1.520 0.117 RESID 465 (D): -2.167 -0.011 0.396 -0.289 -0.709 0.682 RESID 466 (S): 0.826 0.226 -0.067 -0.623 -0.309 -0.833 RESID 467 (G): 0.832 ----- 0.530 0.366 ----- 0.149 RESID 468 (R): 0.736 0.059 -0.030 0.363 0.492 0.063 RESID 469 (R): -2.805 -0.029 1.369 1.107 -0.458 0.004 RESID 470 (V): -5.944 0.089 0.080 0.014 0.467 -0.621 RESID 471 (K): -0.479 0.154 0.184 -0.535 0.748 0.165 RESID 472 (E): -0.179 0.087 -1.236 -0.158 0.838 -0.201 RESID 473 (A): 0.091 0.054 -0.272 1.647 0.683 0.220 RESID 474 (G): 4.015 ----- -1.589 1.469 ----- -0.621 RESID 475 (P): ----- -0.405 0.950 1.034 0.365 ----- RESID 476 (S): 1.277 0.086 -0.096 0.588 0.424 -0.368 RESID 477 (M): 1.092 -0.089 ----- 0.678 -0.921 0.578 RESID 478 (P): ----- -0.168 1.494 0.061 0.190 ----- RESID 479 (V): -0.045 0.099 -0.220 -0.546 0.043 0.009 RESID 480 (E): 1.096 -0.191 1.317 1.237 -0.465 0.059 RESID 481 (I): -1.740 0.414 0.334 -0.361 1.205 0.646 RESID 482 (T): 0.058 -0.210 0.413 -0.793 -0.938 -0.271 RESID 483 (G): -2.321 ----- 2.520 -1.063 ----- 0.390 RESID 484 (L): -2.089 -0.023 0.925 0.338 -0.179 -0.276 RESID 485 (H): 0.646 -0.084 0.150 1.891 -0.864 0.330 RESID 486 (D): -1.500 0.203 -1.352 -1.592 0.906 -0.216 RESID 487 (V): -1.692 -0.469 1.093 2.307 -0.383 0.398 RESID 488 (P): ----- 0.163 -2.678 0.490 -0.300 ----- RESID 489 (Q): -2.754 -0.077 0.724 -0.440 -0.691 0.262 RESID 490 (A): -1.425 -0.492 0.327 1.209 -0.973 0.079 RESID 491 (G): -0.097 ----- 0.663 0.075 ----- 0.247 RESID 492 (D): 0.704 -0.266 0.616 2.434 -1.043 0.381 RESID 493 (R): 2.536 -0.270 0.730 -0.147 -0.757 0.401 RESID 494 (F): 2.898 0.629 0.244 -0.741 2.109 -0.134 RESID 495 (M): -1.513 0.268 0.346 0.575 0.631 -0.193 RESID 496 (V): -1.676 0.476 1.264 1.258 -1.835 -0.231 RESID 497 (F): 4.102 -0.116 -0.596 1.895 1.466 0.219 RESID 498 (E): -0.761 -0.173 -1.770 -0.240 -0.206 -0.055 RESID 499 (D): 0.245 0.412 ----- -3.960 2.700 -0.356 RESID 500 (E): 3.388 0.049 -1.317 -1.176 0.747 0.687 RESID 501 (K): 1.364 0.711 -0.692 -0.693 0.250 0.088 RESID 502 (K): 2.699 -0.100 -1.429 -0.491 0.013 0.551 RESID 503 (A): -0.921 -0.053 -1.428 -1.850 0.345 -0.693 RESID 504 (R): 1.187 -0.329 -1.535 -0.777 0.478 0.006 RESID 505 (Q): 0.637 0.545 0.205 -0.780 0.158 0.412 RESID 506 (I): 3.299 -0.096 0.325 -0.443 -1.637 0.031 RESID 507 (G): 4.938 ----- 0.305 1.337 ----- 0.382 RESID 508 (E): -0.876 0.109 1.166 -0.444 -0.161 -0.276 RESID 509 (A): 3.556 -0.446 1.133 1.881 -1.283 0.453 RESID 510 (R): -4.262 -0.013 -1.703 -1.597 0.001 -0.546 RESID 511 (A): 4.071 ----- 0.399 -0.171 0.187 0.119 RESID 512 (Q): 4.557 0.008 0.904 0.932 -0.242 0.489 RESID 513 (R): 3.204 0.058 -0.695 -0.383 0.076 -0.357 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 105 Average Difference: -0.483 +/- 2.943 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 120 Average Difference: -0.045 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 110 Average Difference: -0.049 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 112 Average Difference: -0.196 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.091 ppm Count: 99 Average Difference: -0.157 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 105 Average Difference: -0.077 +/- 0.493 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 3.847 0.052 RESID 401 (I): C 171.766 171.766 175.054 -3.288 RESID 401 (I): CA 60.690 60.690 61.377 -0.687 RESID 401 (I): CB 38.966 38.966 36.979 1.987 RESID 402 (L): N 126.710 126.710 126.642 0.068 RESID 402 (L): HA 4.481 4.481 4.497 -0.016 RESID 402 (L): C 176.274 176.274 176.121 0.153 RESID 402 (L): CA 55.116 55.116 54.549 0.567 RESID 402 (L): CB 42.739 42.739 40.908 1.831 RESID 402 (L): H 8.534 8.534 8.307 0.227 RESID 403 (L): N 125.297 125.297 126.225 -0.928 RESID 403 (L): HA 4.416 4.416 4.736 -0.320 RESID 403 (L): C 177.291 177.291 176.741 0.550 RESID 403 (L): CA 55.240 55.240 55.092 0.148 RESID 403 (L): CB 42.533 42.533 43.396 -0.863 RESID 403 (L): H 8.549 8.549 8.416 0.133 RESID 404 (V): N 121.507 121.507 122.090 -0.583 RESID 404 (V): HA 4.133 4.133 4.293 -0.160 RESID 404 (V): C 176.497 176.497 175.859 0.638 RESID 404 (V): CA 62.923 62.923 62.385 0.538 RESID 404 (V): CB 32.845 32.845 32.148 0.697 RESID 404 (V): H 8.245 8.245 7.966 0.279 RESID 405 (S): N 118.255 118.255 119.249 -0.994 RESID 405 (S): HA 4.461 4.461 4.532 -0.070 RESID 405 (S): C 175.239 175.239 174.173 1.066 RESID 405 (S): CA 58.912 58.912 59.273 -0.361 RESID 405 (S): CB 63.797 63.797 62.695 1.102 RESID 405 (S): H 8.364 8.364 8.265 0.099 RESID 406 (E): N 122.679 122.679 128.168 -5.489 RESID 406 (E): HA 4.337 4.337 4.287 0.050 RESID 406 (E): C 176.278 176.278 177.436 -1.158 RESID 406 (E): CA 56.211 56.211 57.117 -0.906 RESID 406 (E): CB 30.577 30.577 29.911 0.666 RESID 406 (E): H 8.373 8.373 8.535 -0.162 RESID 407 (M): N 122.781 122.781 116.279 6.502 RESID 407 (M): C 176.304 176.304 174.535 1.769 RESID 407 (M): CA 56.496 56.496 56.223 0.273 RESID 407 (M): CB 32.794 32.794 32.144 0.650 RESID 407 (M): H 8.413 8.413 8.236 0.177 RESID 408 (E): N 123.670 123.670 120.263 3.407 RESID 408 (E): C 175.311 175.311 176.144 -0.833 RESID 408 (E): CA 56.228 56.228 56.131 0.097 RESID 408 (E): CB 33.082 33.082 29.911 3.171 RESID 408 (E): H 8.323 8.323 7.990 0.333 RESID 409 (E): N 122.724 122.724 126.169 -3.445 RESID 409 (E): HA 4.155 4.155 4.359 -0.204 RESID 409 (E): C 177.262 177.262 175.417 1.845 RESID 409 (E): CA 56.593 56.593 56.498 0.095 RESID 409 (E): CB 30.282 30.282 29.828 0.454 RESID 409 (E): H 8.471 8.471 8.661 -0.190 RESID 410 (L): N 121.404 121.404 126.019 -4.615 RESID 410 (L): HA 4.249 4.249 4.507 -0.258 RESID 410 (L): C 177.925 177.925 175.179 2.746 RESID 410 (L): CA 56.119 56.119 54.727 1.391 RESID 410 (L): CB 42.249 42.249 43.167 -0.918 RESID 410 (L): H 8.100 8.100 8.523 -0.423 RESID 411 (K): N 119.826 119.826 118.811 1.015 RESID 411 (K): HA 4.227 4.227 4.035 0.192 RESID 411 (K): C 176.632 176.632 175.711 0.921 RESID 411 (K): CA 56.971 56.971 56.808 0.163 RESID 411 (K): CB 32.728 32.728 29.315 3.413 RESID 411 (K): H 7.962 7.962 8.625 -0.663 RESID 412 (A): N 122.563 122.563 125.814 -3.251 RESID 412 (A): HA 4.310 4.310 4.252 0.058 RESID 412 (A): C 177.179 177.179 176.697 0.482 RESID 412 (A): CA 52.622 52.622 51.705 0.917 RESID 412 (A): CB 19.242 19.242 18.653 0.589 RESID 412 (A): H 7.977 7.977 8.411 -0.434 RESID 413 (N): N 118.010 118.010 124.814 -6.804 RESID 413 (N): HA 4.977 4.977 4.535 0.442 RESID 413 (N): C 173.661 173.661 175.047 -1.386 RESID 413 (N): CA 51.441 51.441 52.184 -0.742 RESID 413 (N): CB 39.319 39.319 38.386 0.933 RESID 413 (N): H 8.158 8.158 8.066 0.092 RESID 414 (P): HA 4.463 4.463 4.233 0.230 RESID 414 (P): C 177.000 177.000 177.075 -0.075 RESID 414 (P): CA 63.826 63.826 64.740 -0.914 RESID 414 (P): CB 32.296 32.296 32.134 0.162 RESID 415 (N): N 117.466 117.466 119.020 -1.554 RESID 415 (N): HA 4.766 4.766 4.799 -0.033 RESID 415 (N): C 174.947 174.947 174.013 0.934 RESID 415 (N): CA 53.594 53.594 52.417 1.177 RESID 415 (N): CB 38.968 38.968 37.289 1.679 RESID 415 (N): H 8.493 8.493 8.578 -0.085 RESID 416 (R): N 121.674 121.674 122.622 -0.948 RESID 416 (R): C 176.283 176.283 176.381 -0.098 RESID 416 (R): H 8.380 8.380 7.814 0.566 RESID 417 (R): CA 56.858 56.858 57.859 -1.001 RESID 418 (A): N 121.563 121.563 118.914 2.649 RESID 418 (A): HA 5.141 5.141 4.487 0.654 RESID 418 (A): C 176.129 176.129 176.553 -0.424 RESID 418 (A): CA 52.411 52.411 52.162 0.249 RESID 418 (A): CB 20.792 20.792 21.460 -0.668 RESID 418 (A): H 7.802 7.802 7.732 0.070 RESID 419 (V): N 112.963 112.963 111.291 1.672 RESID 419 (V): HA 4.578 4.578 4.372 0.206 RESID 419 (V): C 174.798 174.798 173.934 0.864 RESID 419 (V): CA 59.040 59.040 59.349 -0.309 RESID 419 (V): CB 36.746 36.746 34.648 2.098 RESID 419 (V): H 8.094 8.094 7.174 0.920 RESID 420 (G): N 108.327 108.327 106.276 2.051 RESID 420 (G): C 172.607 172.607 171.798 0.809 RESID 420 (G): CA 47.293 47.293 43.530 3.763 RESID 420 (G): H 6.735 6.735 8.112 -1.377 RESID 421 (T): N 115.084 115.084 115.331 -0.247 RESID 421 (T): HA 5.538 5.538 5.096 0.442 RESID 421 (T): C 173.094 173.094 174.469 -1.375 RESID 421 (T): CA 60.284 60.284 61.405 -1.121 RESID 421 (T): CB 72.626 72.626 71.541 1.085 RESID 421 (T): H 8.493 8.493 8.011 0.482 RESID 422 (V): N 123.561 123.561 124.556 -0.995 RESID 422 (V): HA 4.289 4.289 4.149 0.140 RESID 422 (V): C 176.668 176.668 176.929 -0.261 RESID 422 (V): CA 62.373 62.373 63.370 -0.997 RESID 422 (V): CB 32.604 32.604 31.858 0.746 RESID 422 (V): H 8.909 8.909 8.642 0.267 RESID 423 (I): N 129.529 129.529 123.423 6.106 RESID 423 (I): HA 4.191 4.191 4.199 -0.008 RESID 423 (I): C 175.489 175.489 176.063 -0.574 RESID 423 (I): CA 62.701 62.701 62.963 -0.262 RESID 423 (I): CB 38.543 38.543 38.774 -0.231 RESID 423 (I): H 9.484 9.484 8.508 0.976 RESID 424 (E): N 115.134 115.134 118.908 -3.774 RESID 424 (E): HA 4.577 4.577 4.528 0.049 RESID 424 (E): C 172.808 172.808 173.995 -1.187 RESID 424 (E): CA 55.145 55.145 55.064 0.081 RESID 424 (E): CB 32.739 32.739 33.045 -0.306 RESID 424 (E): H 7.507 7.507 7.878 -0.371 RESID 425 (A): N 123.872 123.872 123.999 -0.127 RESID 425 (A): HA 5.054 5.054 4.526 0.528 RESID 425 (A): C 174.981 174.981 176.274 -1.293 RESID 425 (A): CA 52.580 52.580 51.068 1.512 RESID 425 (A): CB 23.205 23.205 21.317 1.888 RESID 425 (A): H 8.786 8.786 8.272 0.514 RESID 426 (K): N 116.507 116.507 122.764 -6.257 RESID 426 (K): HA 4.642 4.642 4.702 -0.060 RESID 426 (K): C 172.964 172.964 174.068 -1.104 RESID 426 (K): CA 55.610 55.610 55.327 0.283 RESID 426 (K): CB 35.341 35.341 34.491 0.850 RESID 426 (K): H 8.811 8.811 8.281 0.530 RESID 427 (L): N 121.403 121.403 117.431 3.972 RESID 427 (L): HA 4.336 4.336 4.736 -0.400 RESID 427 (L): C 175.174 175.174 175.905 -0.731 RESID 427 (L): CA 54.409 54.409 54.112 0.297 RESID 427 (L): CB 42.304 42.304 43.380 -1.077 RESID 427 (L): H 8.679 8.679 8.325 0.354 RESID 428 (D): N 129.184 129.184 122.425 6.759 RESID 428 (D): HA 4.869 4.869 4.881 -0.012 RESID 428 (D): C 176.706 176.706 176.608 0.098 RESID 428 (D): CA 53.081 53.081 53.006 0.075 RESID 428 (D): CB 44.915 44.915 43.488 1.427 RESID 428 (D): H 7.866 7.866 8.583 -0.717 RESID 429 (K): N 128.220 128.220 127.138 1.082 RESID 429 (K): HA 3.934 3.934 4.114 -0.180 RESID 429 (K): C 177.139 177.139 176.728 0.411 RESID 429 (K): CA 59.722 59.722 57.987 1.735 RESID 429 (K): CB 32.136 32.136 31.638 0.498 RESID 429 (K): H 9.075 9.075 8.842 0.233 RESID 430 (G): N 106.130 106.130 107.871 -1.741 RESID 430 (G): C 175.537 175.537 175.817 -0.280 RESID 430 (G): CA 45.719 45.719 45.289 0.430 RESID 430 (G): H 8.404 8.404 8.706 -0.302 RESID 431 (R): N 118.497 118.497 120.187 -1.690 RESID 431 (R): HA 4.473 4.473 4.429 0.044 RESID 431 (R): C 176.815 176.815 176.688 0.127 RESID 431 (R): CA 56.791 56.791 56.766 0.025 RESID 431 (R): CB 32.896 32.896 31.250 1.646 RESID 431 (R): H 8.565 8.565 8.970 -0.405 RESID 432 (G): N 110.434 110.434 106.436 3.998 RESID 432 (G): C 171.330 171.330 171.778 -0.448 RESID 432 (G): CA 44.341 44.341 44.545 -0.204 RESID 432 (G): H 8.430 8.430 7.929 0.501 RESID 433 (P): HA 4.473 4.473 4.525 -0.052 RESID 433 (P): C 176.837 176.837 175.694 1.143 RESID 433 (P): CA 64.075 64.075 63.417 0.658 RESID 433 (P): CB 32.588 32.588 31.071 1.517 RESID 434 (V): N 125.536 125.536 120.097 5.439 RESID 434 (V): HA 4.847 4.847 5.394 -0.547 RESID 434 (V): C 174.210 174.210 174.176 0.034 RESID 434 (V): CA 60.942 60.942 58.713 2.229 RESID 434 (V): CB 35.629 35.629 35.833 -0.204 RESID 434 (V): H 9.393 9.393 7.967 1.426 RESID 435 (A): N 122.274 122.274 123.006 -0.732 RESID 435 (A): HA 5.141 5.141 4.805 0.336 RESID 435 (A): C 175.185 175.185 175.821 -0.636 RESID 435 (A): CA 50.583 50.583 51.266 -0.683 RESID 435 (A): CB 23.358 23.358 21.897 1.461 RESID 435 (A): H 7.862 7.862 8.349 -0.487 RESID 436 (T): N 120.389 120.389 122.604 -2.215 RESID 436 (T): HA 5.075 5.075 5.144 -0.069 RESID 436 (T): C 173.384 173.384 174.176 -0.792 RESID 436 (T): CA 62.266 62.266 62.255 0.011 RESID 436 (T): CB 68.601 68.601 68.916 -0.315 RESID 436 (T): H 9.300 9.300 8.694 0.606 RESID 437 (L): N 129.246 129.246 123.853 5.393 RESID 437 (L): HA 4.963 4.963 5.056 -0.093 RESID 437 (L): C 174.427 174.427 173.769 0.658 RESID 437 (L): CA 53.254 53.254 52.814 0.440 RESID 437 (L): CB 43.704 43.704 45.065 -1.361 RESID 437 (L): H 9.741 9.741 9.308 0.433 RESID 438 (L): N 121.565 121.565 122.252 -0.687 RESID 438 (L): HA 4.498 4.498 5.108 -0.610 RESID 438 (L): C 176.449 176.449 175.849 0.600 RESID 438 (L): CA 53.668 53.668 52.958 0.710 RESID 438 (L): CB 44.206 44.206 42.718 1.488 RESID 438 (L): H 9.071 9.071 8.124 0.947 RESID 439 (V): N 129.389 129.389 127.585 1.804 RESID 439 (V): HA 3.884 3.884 4.421 -0.537 RESID 439 (V): C 176.014 176.014 174.946 1.068 RESID 439 (V): CA 64.536 64.536 62.467 2.069 RESID 439 (V): CB 31.478 31.478 32.832 -1.354 RESID 439 (V): H 8.876 8.876 8.122 0.754 RESID 440 (Q): N 127.140 127.140 128.670 -1.530 RESID 440 (Q): HA 4.563 4.563 4.477 0.086 RESID 440 (Q): C 175.808 175.808 177.429 -1.621 RESID 440 (Q): CA 56.943 56.943 57.087 -0.144 RESID 440 (Q): CB 30.785 30.785 29.296 1.489 RESID 440 (Q): H 9.668 9.668 8.928 0.740 RESID 441 (A): N 121.269 121.269 120.767 0.502 RESID 441 (A): HA 4.457 4.457 4.389 0.068 RESID 441 (A): C 175.327 175.327 177.828 -2.501 RESID 441 (A): CA 52.156 52.156 54.118 -1.962 RESID 441 (A): CB 22.033 22.033 18.894 3.139 RESID 441 (A): H 7.953 7.953 8.431 -0.478 RESID 442 (G): N 107.036 107.036 103.397 3.639 RESID 442 (G): C 171.699 171.699 172.445 -0.746 RESID 442 (G): CA 44.880 44.880 45.420 -0.540 RESID 442 (G): H 8.432 8.432 7.966 0.466 RESID 443 (T): N 110.749 110.749 117.570 -6.821 RESID 443 (T): HA 5.415 5.415 4.728 0.687 RESID 443 (T): C 173.088 173.088 173.112 -0.024 RESID 443 (T): CA 61.276 61.276 61.745 -0.469 RESID 443 (T): CB 72.206 72.206 71.635 0.571 RESID 443 (T): H 7.749 7.749 8.022 -0.273 RESID 444 (L): N 130.790 130.790 127.387 3.403 RESID 444 (L): HA 4.547 4.547 4.663 -0.116 RESID 444 (L): C 174.350 174.350 174.728 -0.378 RESID 444 (L): CA 53.849 53.849 53.981 -0.132 RESID 444 (L): CB 46.043 46.043 44.050 1.993 RESID 444 (L): H 9.181 9.181 8.691 0.490 RESID 445 (K): N 125.446 125.446 125.112 0.334 RESID 445 (K): HA 5.111 5.111 5.003 0.108 RESID 445 (K): C 176.354 176.354 175.841 0.513 RESID 445 (K): CA 55.145 55.145 54.423 0.722 RESID 445 (K): CB 35.861 35.861 36.816 -0.954 RESID 445 (K): H 9.093 9.093 8.463 0.630 RESID 446 (V): N 119.855 119.855 121.614 -1.759 RESID 446 (V): HA 3.399 3.399 3.874 -0.475 RESID 446 (V): C 176.855 176.855 176.383 0.472 RESID 446 (V): CA 65.721 65.721 63.749 1.972 RESID 446 (V): CB 31.829 31.829 31.445 0.384 RESID 446 (V): H 7.610 7.610 8.701 -1.091 RESID 447 (G): N 116.956 116.956 114.478 2.478 RESID 447 (G): C 174.492 174.492 174.103 0.389 RESID 447 (G): CA 44.692 44.692 45.197 -0.505 RESID 447 (G): H 9.215 9.215 9.276 -0.061 RESID 448 (D): N 123.061 123.061 123.219 -0.158 RESID 448 (D): HA 4.990 4.990 5.171 -0.181 RESID 448 (D): C 174.800 174.800 174.086 0.714 RESID 448 (D): CA 53.729 53.729 52.355 1.373 RESID 448 (D): CB 40.529 40.529 42.220 -1.691 RESID 448 (D): H 8.114 8.114 7.612 0.502 RESID 449 (P): HA 5.053 5.053 5.235 -0.182 RESID 449 (P): C 175.965 175.965 176.484 -0.519 RESID 449 (P): CA 62.189 62.189 63.073 -0.884 RESID 449 (P): CB 31.562 31.562 32.135 -0.573 RESID 450 (I): N 119.436 119.436 118.401 1.035 RESID 450 (I): HA 5.297 5.297 4.915 0.382 RESID 450 (I): C 173.654 173.654 174.436 -0.782 RESID 450 (I): CA 59.550 59.550 59.219 0.331 RESID 450 (I): CB 43.329 43.329 42.309 1.020 RESID 450 (I): H 8.655 8.655 9.014 -0.359 RESID 451 (V): N 124.081 124.081 121.479 2.602 RESID 451 (V): HA 4.667 4.667 4.974 -0.307 RESID 451 (V): C 175.310 175.310 174.764 0.546 RESID 451 (V): CA 61.888 61.888 61.445 0.443 RESID 451 (V): CB 34.196 34.196 33.511 0.685 RESID 451 (V): H 8.634 8.634 8.307 0.327 RESID 452 (V): N 124.711 124.711 126.888 -2.177 RESID 452 (V): HA 4.892 4.892 4.716 0.176 RESID 452 (V): C 174.357 174.357 176.677 -2.320 RESID 452 (V): CA 59.552 59.552 60.857 -1.305 RESID 452 (V): CB 33.000 33.000 33.921 -0.921 RESID 452 (V): H 8.188 8.188 9.242 -1.054 RESID 453 (G): N 115.346 115.346 118.279 -2.933 RESID 453 (G): C 175.882 175.882 174.871 1.011 RESID 453 (G): CA 47.190 47.190 46.357 0.833 RESID 453 (G): H 8.624 8.624 9.383 -0.759 RESID 454 (T): N 118.350 118.350 108.239 10.111 RESID 454 (T): HA 4.542 4.542 3.871 0.671 RESID 454 (T): C 174.449 174.449 174.296 0.153 RESID 454 (T): CA 61.494 61.494 63.725 -2.231 RESID 454 (T): CB 69.003 69.003 67.486 1.517 RESID 454 (T): H 9.178 9.178 8.398 0.780 RESID 455 (T): N 118.515 118.515 119.282 -0.767 RESID 455 (T): HA 5.069 5.069 4.724 0.345 RESID 455 (T): C 172.905 172.905 173.130 -0.225 RESID 455 (T): CA 60.249 60.249 61.798 -1.549 RESID 455 (T): CB 70.321 70.321 70.787 -0.466 RESID 455 (T): H 8.861 8.861 7.742 1.119 RESID 456 (Y): N 118.020 118.020 123.132 -5.112 RESID 456 (Y): HA 5.469 5.469 5.740 -0.271 RESID 456 (Y): C 173.540 173.540 174.602 -1.062 RESID 456 (Y): CA 56.060 56.060 54.932 1.128 RESID 456 (Y): CB 40.429 40.429 41.019 -0.590 RESID 456 (Y): H 8.963 8.963 8.532 0.431 RESID 457 (G): N 105.066 105.066 109.487 -4.421 RESID 457 (G): C 171.432 171.432 171.737 -0.305 RESID 457 (G): CA 45.962 45.962 44.923 1.038 RESID 457 (G): H 8.628 8.628 9.179 -0.551 RESID 458 (R): N 122.757 122.757 120.070 2.687 RESID 458 (R): HA 5.177 5.177 5.164 0.013 RESID 458 (R): C 175.536 175.536 174.891 0.645 RESID 458 (R): CA 54.985 54.985 54.532 0.453 RESID 458 (R): CB 32.991 32.991 34.562 -1.571 RESID 458 (R): H 7.718 7.718 8.075 -0.357 RESID 459 (V): N 122.971 122.971 127.247 -4.276 RESID 459 (V): HA 3.794 3.794 4.523 -0.729 RESID 459 (V): C 177.039 177.039 176.216 0.823 RESID 459 (V): CA 64.846 64.846 63.571 1.275 RESID 459 (V): CB 31.687 31.687 31.935 -0.248 RESID 459 (V): H 8.537 8.537 8.614 -0.077 RESID 460 (R): N 132.495 132.495 130.233 2.262 RESID 460 (R): HA 4.406 4.406 4.452 -0.046 RESID 460 (R): C 175.346 175.346 175.299 0.047 RESID 460 (R): CA 57.357 57.357 56.799 0.558 RESID 460 (R): CB 30.860 30.860 31.640 -0.780 RESID 460 (R): H 8.795 8.795 8.752 0.043 RESID 461 (A): N 119.625 119.625 117.868 1.757 RESID 461 (A): HA 4.442 4.442 4.518 -0.076 RESID 461 (A): C 174.955 174.955 175.392 -0.437 RESID 461 (A): CA 51.575 51.575 50.791 0.784 RESID 461 (A): CB 21.596 21.596 21.796 -0.200 RESID 461 (A): H 7.486 7.486 8.300 -0.814 RESID 462 (M): N 118.846 118.846 121.849 -3.003 RESID 462 (M): HA 5.278 5.278 4.945 0.333 RESID 462 (M): C 174.393 174.393 174.183 0.210 RESID 462 (M): CA 55.208 55.208 54.128 1.080 RESID 462 (M): CB 37.847 37.847 35.794 2.054 RESID 462 (M): H 8.608 8.608 8.379 0.229 RESID 463 (V): N 121.950 121.950 127.213 -5.263 RESID 463 (V): HA 4.975 4.975 5.197 -0.222 RESID 463 (V): C 175.852 175.852 174.458 1.394 RESID 463 (V): CA 60.262 60.262 59.931 0.331 RESID 463 (V): CB 35.492 35.492 35.272 0.220 RESID 463 (V): H 8.768 8.768 8.718 0.050 RESID 464 (N): N 123.438 123.438 123.691 -0.253 RESID 464 (N): HA 5.032 5.032 4.969 0.063 RESID 464 (N): C 176.659 176.659 175.751 0.908 RESID 464 (N): CA 51.436 51.436 51.731 -0.295 RESID 464 (N): CB 39.095 39.095 40.303 -1.208 RESID 464 (N): H 8.765 8.765 8.125 0.640 RESID 465 (D): N 117.873 117.873 118.960 -1.087 RESID 465 (D): HA 4.395 4.395 4.425 -0.030 RESID 465 (D): C 177.198 177.198 177.409 -0.211 RESID 465 (D): CA 56.335 56.335 56.395 -0.060 RESID 465 (D): CB 39.901 39.901 40.816 -0.915 RESID 465 (D): H 9.043 9.043 8.723 0.320 RESID 466 (S): N 114.151 114.151 114.175 -0.024 RESID 466 (S): HA 4.703 4.703 4.381 0.322 RESID 466 (S): C 174.942 174.942 175.392 -0.450 RESID 466 (S): CA 58.281 58.281 59.047 -0.766 RESID 466 (S): CB 63.943 63.943 64.010 -0.067 RESID 466 (S): H 7.811 7.811 8.618 -0.807 RESID 467 (G): N 109.342 109.342 110.051 -0.709 RESID 467 (G): C 174.075 174.075 172.886 1.189 RESID 467 (G): CA 45.700 45.700 44.727 0.973 RESID 467 (G): H 8.317 8.317 7.827 0.490 RESID 468 (R): N 120.971 120.971 120.379 0.592 RESID 468 (R): HA 4.461 4.461 4.578 -0.117 RESID 468 (R): C 175.624 175.624 174.486 1.138 RESID 468 (R): CA 55.003 55.003 54.753 0.250 RESID 468 (R): CB 31.231 31.231 33.128 -1.897 RESID 468 (R): H 7.861 7.861 7.627 0.234 RESID 469 (R): N 123.800 123.800 127.344 -3.544 RESID 469 (R): HA 4.861 4.861 4.920 -0.059 RESID 469 (R): C 177.027 177.027 175.693 1.334 RESID 469 (R): CA 56.566 56.566 55.699 0.867 RESID 469 (R): CB 30.274 30.274 30.461 -0.187 RESID 469 (R): H 8.631 8.631 8.596 0.035 RESID 470 (V): N 117.176 117.176 123.338 -6.162 RESID 470 (V): HA 4.772 4.772 4.668 0.104 RESID 470 (V): C 175.117 175.117 174.662 0.455 RESID 470 (V): CA 59.521 59.521 59.349 0.172 RESID 470 (V): CB 35.763 35.763 35.735 0.028 RESID 470 (V): H 8.283 8.283 8.851 -0.568 RESID 471 (K): N 118.230 118.230 118.508 -0.278 RESID 471 (K): HA 4.541 4.541 4.424 0.117 RESID 471 (K): C 176.123 176.123 175.643 0.480 RESID 471 (K): CA 56.730 56.730 57.712 -0.982 RESID 471 (K): CB 34.015 34.015 33.532 0.483 RESID 471 (K): H 8.757 8.757 8.499 0.258 RESID 472 (E): N 115.807 115.807 115.895 -0.088 RESID 472 (E): HA 5.285 5.285 5.314 -0.029 RESID 472 (E): C 173.673 173.673 174.601 -0.928 RESID 472 (E): CA 54.554 54.554 54.178 0.376 RESID 472 (E): CB 33.394 33.394 33.811 -0.417 RESID 472 (E): H 7.447 7.447 7.519 -0.072 RESID 473 (A): N 123.402 123.402 122.292 1.110 RESID 473 (A): HA 4.752 4.752 4.701 0.051 RESID 473 (A): C 175.198 175.198 175.535 -0.337 RESID 473 (A): CA 52.284 52.284 51.033 1.250 RESID 473 (A): CB 23.482 23.482 22.840 0.642 RESID 473 (A): H 9.133 9.133 8.943 0.190 RESID 474 (G): N 111.104 111.104 107.061 4.043 RESID 474 (G): C 170.713 170.713 172.343 -1.630 RESID 474 (G): CA 43.689 43.689 42.114 1.575 RESID 474 (G): H 7.946 7.946 8.535 -0.589 RESID 475 (P): HA 4.311 4.311 4.517 -0.206 RESID 475 (P): C 177.714 177.714 176.918 0.796 RESID 475 (P): CA 63.737 63.737 62.929 0.808 RESID 475 (P): CB 32.731 32.731 32.327 0.404 RESID 476 (S): N 112.937 112.937 111.604 1.333 RESID 476 (S): HA 4.112 4.112 3.979 0.133 RESID 476 (S): C 173.248 173.248 173.507 -0.259 RESID 476 (S): CA 60.499 60.499 59.680 0.819 RESID 476 (S): CB 62.436 62.436 62.639 -0.203 RESID 476 (S): H 8.696 8.696 8.852 -0.156 RESID 477 (M): N 121.086 121.086 120.396 0.690 RESID 477 (M): HA 4.998 4.998 5.008 -0.010 RESID 477 (M): CA 53.511 53.511 52.817 0.694 RESID 477 (M): CB 34.476 34.476 35.372 -0.896 RESID 477 (M): H 8.033 8.033 7.527 0.506 RESID 478 (P): HA 5.390 5.390 5.353 0.037 RESID 478 (P): C 177.707 177.707 176.275 1.432 RESID 478 (P): CA 62.194 62.194 62.173 0.021 RESID 478 (P): CB 31.662 31.662 31.397 0.265 RESID 479 (V): N 116.453 116.453 116.756 -0.303 RESID 479 (V): HA 4.948 4.948 4.801 0.147 RESID 479 (V): C 173.456 173.456 173.852 -0.396 RESID 479 (V): CA 58.807 58.807 59.387 -0.580 RESID 479 (V): CB 36.283 36.283 36.078 0.205 RESID 479 (V): H 8.824 8.824 8.867 -0.043 RESID 480 (E): N 124.770 124.770 121.469 3.301 RESID 480 (E): HA 5.167 5.167 5.454 -0.287 RESID 480 (E): C 177.424 177.424 176.661 0.763 RESID 480 (E): CA 55.139 55.139 54.596 0.543 RESID 480 (E): CB 31.745 31.745 31.532 0.213 RESID 480 (E): H 9.124 9.124 8.940 0.184 RESID 481 (I): N 120.936 120.936 121.247 -0.311 RESID 481 (I): HA 5.706 5.706 5.276 0.430 RESID 481 (I): C 175.572 175.572 175.379 0.193 RESID 481 (I): CA 58.807 58.807 59.217 -0.410 RESID 481 (I): CB 42.002 42.002 40.585 1.417 RESID 481 (I): H 9.392 9.392 8.657 0.735 RESID 482 (T): N 110.801 110.801 110.628 0.173 RESID 482 (T): HA 4.879 4.879 5.139 -0.260 RESID 482 (T): C 175.338 175.338 175.388 -0.050 RESID 482 (T): CA 59.659 59.659 60.348 -0.689 RESID 482 (T): CB 71.259 71.259 72.259 -1.000 RESID 482 (T): H 7.750 7.750 8.034 -0.284 RESID 483 (G): N 107.028 107.028 109.206 -2.178 RESID 483 (G): C 175.915 175.915 174.538 1.377 RESID 483 (G): CA 44.838 44.838 46.182 -1.344 RESID 483 (G): H 9.118 9.118 8.834 0.284 RESID 484 (L): N 119.085 119.085 122.182 -3.097 RESID 484 (L): HA 4.438 4.438 4.170 0.268 RESID 484 (L): C 177.210 177.210 176.416 0.794 RESID 484 (L): CA 54.843 54.843 55.794 -0.951 RESID 484 (L): CB 42.905 42.905 42.501 0.404 RESID 484 (L): H 7.635 7.635 8.112 -0.477 RESID 485 (H): N 117.566 117.566 116.385 1.181 RESID 485 (H): HA 4.206 4.206 4.298 -0.092 RESID 485 (H): C 173.625 173.625 173.595 0.030 RESID 485 (H): CA 58.759 58.759 56.686 2.073 RESID 485 (H): CB 28.844 28.844 29.534 -0.690 RESID 485 (H): H 8.685 8.685 8.362 0.323 RESID 486 (D): N 115.776 115.776 117.338 -1.562 RESID 486 (D): HA 4.821 4.821 4.625 0.196 RESID 486 (D): C 172.539 172.539 174.164 -1.625 RESID 486 (D): CA 51.249 51.249 52.599 -1.350 RESID 486 (D): CB 44.172 44.172 43.183 0.989 RESID 486 (D): H 7.558 7.558 7.840 -0.282 RESID 487 (V): N 119.107 119.107 120.432 -1.325 RESID 487 (V): HA 3.923 3.923 4.395 -0.472 RESID 487 (V): C 175.504 175.504 174.846 0.658 RESID 487 (V): CA 61.101 61.101 58.955 2.146 RESID 487 (V): CB 32.566 32.566 30.900 1.666 RESID 487 (V): H 8.694 8.694 8.297 0.397 RESID 488 (P): HA 4.848 4.848 4.602 0.246 RESID 488 (P): C 172.542 172.542 175.455 -2.913 RESID 488 (P): CA 62.379 62.379 62.308 0.071 RESID 488 (P): CB 32.218 32.218 32.582 -0.364 RESID 489 (Q): N 115.692 115.692 118.212 -2.520 RESID 489 (Q): HA 4.471 4.471 4.519 -0.048 RESID 489 (Q): C 175.929 175.929 174.956 0.973 RESID 489 (Q): CA 54.200 54.200 54.409 -0.209 RESID 489 (Q): CB 31.296 31.296 31.578 -0.281 RESID 489 (Q): H 8.688 8.688 8.460 0.228 RESID 490 (A): N 124.403 124.403 127.706 -3.303 RESID 490 (A): HA 3.654 3.654 4.191 -0.537 RESID 490 (A): C 178.604 178.604 177.954 0.650 RESID 490 (A): CA 53.976 53.976 52.841 1.135 RESID 490 (A): CB 17.894 17.894 18.669 -0.775 RESID 490 (A): H 8.660 8.660 8.641 0.019 RESID 491 (G): N 112.651 112.651 113.351 -0.700 RESID 491 (G): C 174.870 174.870 174.109 0.761 RESID 491 (G): CA 44.979 44.979 44.869 0.110 RESID 491 (G): H 9.116 9.116 8.679 0.437 RESID 492 (D): N 121.686 121.686 120.251 1.435 RESID 492 (D): HA 4.602 4.602 4.864 -0.262 RESID 492 (D): C 175.548 175.548 174.833 0.715 RESID 492 (D): CA 55.636 55.636 53.476 2.160 RESID 492 (D): CB 41.879 41.879 42.549 -0.670 RESID 492 (D): H 8.171 8.171 7.737 0.434 RESID 493 (R): N 119.848 119.848 117.691 2.157 RESID 493 (R): HA 5.116 5.116 5.176 -0.060 RESID 493 (R): C 176.668 176.668 174.684 1.984 RESID 493 (R): CA 54.893 54.893 54.489 0.404 RESID 493 (R): CB 31.540 31.540 33.133 -1.593 RESID 493 (R): H 8.863 8.863 8.323 0.540 RESID 494 (F): N 119.514 119.514 115.491 4.023 RESID 494 (F): HA 6.168 6.168 5.506 0.662 RESID 494 (F): C 173.470 173.470 172.928 0.542 RESID 494 (F): CA 54.772 54.772 55.972 -1.200 RESID 494 (F): CB 45.207 45.207 42.788 2.420 RESID 494 (F): H 8.565 8.565 8.378 0.187 RESID 495 (M): N 118.693 118.693 120.201 -1.508 RESID 495 (M): HA 5.158 5.158 4.843 0.315 RESID 495 (M): C 174.326 174.326 173.606 0.720 RESID 495 (M): CA 55.320 55.320 54.503 0.817 RESID 495 (M): CB 37.170 37.170 36.321 0.849 RESID 495 (M): H 8.951 8.951 9.072 -0.121 RESID 496 (V): N 123.902 123.902 126.037 -2.135 RESID 496 (V): HA 4.869 4.869 4.268 0.601 RESID 496 (V): C 175.617 175.617 174.661 0.956 RESID 496 (V): CA 62.391 62.391 60.599 1.792 RESID 496 (V): CB 33.351 33.351 34.411 -1.060 RESID 496 (V): H 8.244 8.244 8.391 -0.147 RESID 497 (F): N 126.640 126.640 125.130 1.510 RESID 497 (F): HA 4.857 4.857 4.522 0.335 RESID 497 (F): C 174.282 174.282 175.677 -1.395 RESID 497 (F): CA 57.527 57.527 57.642 -0.115 RESID 497 (F): CB 42.877 42.877 39.835 3.042 RESID 497 (F): H 8.247 8.247 8.578 -0.331 RESID 498 (E): N 120.485 120.485 125.572 -5.087 RESID 498 (E): HA 4.274 4.274 4.509 -0.235 RESID 498 (E): C 175.443 175.443 176.732 -1.289 RESID 498 (E): CA 57.167 57.167 54.880 2.287 RESID 498 (E): CB 29.824 29.824 31.822 -1.998 RESID 498 (E): H 8.665 8.665 8.453 0.212 RESID 499 (D): N 119.698 119.698 123.873 -4.175 RESID 499 (D): HA 4.706 4.706 4.295 0.411 RESID 499 (D): CA 53.597 53.597 58.622 -5.025 RESID 499 (D): CB 42.242 42.242 40.913 1.329 RESID 499 (D): H 8.157 8.157 8.782 -0.625 RESID 500 (E): N 123.477 123.477 118.028 5.449 RESID 500 (E): HA 4.172 4.172 4.009 0.163 RESID 500 (E): C 177.182 177.182 178.733 -1.551 RESID 500 (E): CA 58.131 58.131 59.134 -1.003 RESID 500 (E): CB 29.985 29.985 29.030 0.955 RESID 500 (E): H 8.880 8.880 8.753 0.127 RESID 501 (K): N 121.327 121.327 119.971 1.356 RESID 501 (K): HA 4.785 4.785 4.092 0.693 RESID 501 (K): C 177.994 177.994 179.250 -1.256 RESID 501 (K): CA 58.206 58.206 59.293 -1.087 RESID 501 (K): CB 32.096 32.096 32.232 -0.136 RESID 501 (K): H 8.424 8.424 8.196 0.228 RESID 502 (K): N 120.707 120.707 118.971 1.736 RESID 502 (K): HA 4.171 4.171 4.169 0.002 RESID 502 (K): C 177.100 177.100 178.161 -1.061 RESID 502 (K): CA 57.241 57.241 59.127 -1.886 RESID 502 (K): CB 32.595 32.595 32.653 -0.058 RESID 502 (K): H 8.091 8.091 8.403 -0.312 RESID 503 (A): N 122.298 122.298 122.190 0.108 RESID 503 (A): HA 3.924 3.924 4.061 -0.137 RESID 503 (A): C 177.986 177.986 179.585 -1.599 RESID 503 (A): CA 53.771 53.771 55.092 -1.321 RESID 503 (A): CB 18.791 18.791 18.110 0.681 RESID 503 (A): H 7.861 7.861 8.109 -0.248 RESID 504 (R): N 118.387 118.387 118.316 0.071 RESID 504 (R): HA 3.782 3.782 4.198 -0.416 RESID 504 (R): C 176.796 176.796 178.002 -1.206 RESID 504 (R): CA 57.397 57.397 58.968 -1.571 RESID 504 (R): CB 30.329 30.329 30.352 -0.023 RESID 504 (R): H 8.050 8.050 8.341 -0.291 RESID 505 (Q): N 119.977 119.977 116.332 3.645 RESID 505 (Q): HA 4.729 4.729 4.135 0.594 RESID 505 (Q): C 177.193 177.193 178.375 -1.182 RESID 505 (Q): CA 57.228 57.228 57.908 -0.680 RESID 505 (Q): CB 29.115 29.115 28.855 0.260 RESID 505 (Q): H 8.094 8.094 7.486 0.608 RESID 506 (I): N 121.055 121.055 117.813 3.242 RESID 506 (I): HA 4.024 4.024 3.769 0.255 RESID 506 (I): C 177.411 177.411 177.310 0.101 RESID 506 (I): CA 62.366 62.366 63.318 -0.952 RESID 506 (I): CB 37.954 37.954 38.474 -0.520 RESID 506 (I): H 8.079 8.079 7.817 0.262 RESID 507 (G): N 110.948 110.948 105.036 5.912 RESID 507 (G): C 174.601 174.601 173.938 0.663 RESID 507 (G): CA 46.128 46.128 45.140 0.988 RESID 507 (G): H 8.412 8.412 7.917 0.495 RESID 508 (E): N 120.252 120.252 123.935 -3.683 RESID 508 (E): HA 4.229 4.229 4.476 -0.247 RESID 508 (E): C 176.867 176.867 175.504 1.363 RESID 508 (E): CA 57.458 57.458 54.396 3.062 RESID 508 (E): CB 30.096 30.096 28.954 1.142 RESID 508 (E): H 8.256 8.256 8.501 -0.245 RESID 509 (A): N 124.066 124.066 125.948 -1.882 RESID 509 (A): HA 4.323 4.323 4.570 -0.247 RESID 509 (A): C 177.758 177.758 177.194 0.564 RESID 509 (A): CA 53.013 53.013 51.770 1.244 RESID 509 (A): CB 19.054 19.054 20.354 -1.300 RESID 509 (A): H 8.177 8.177 8.124 0.053 RESID 510 (R): N 119.208 119.208 120.976 -1.768 RESID 510 (R): HA 4.314 4.314 4.682 -0.368 RESID 510 (R): C 175.770 175.770 176.343 -0.573 RESID 510 (R): CA 56.569 56.569 54.889 1.679 RESID 510 (R): CB 30.565 30.565 31.301 -0.736 RESID 510 (R): H 8.218 8.218 8.737 -0.519 RESID 511 (A): N 125.888 125.888 121.094 4.794 RESID 511 (A): C 177.589 177.589 176.971 0.618 RESID 511 (A): CA 52.707 52.707 52.133 0.574 RESID 511 (A): CB 19.244 19.244 18.717 0.527 RESID 511 (A): H 8.441 8.441 8.468 -0.027 RESID 512 (Q): N 119.628 119.628 118.947 0.681 RESID 512 (Q): HA 4.373 4.373 4.465 -0.092 RESID 512 (Q): C 175.828 175.828 175.006 0.822 RESID 512 (Q): CA 55.972 55.972 55.720 0.252 RESID 512 (Q): CB 29.605 29.605 30.198 -0.593 RESID 512 (Q): H 8.376 8.376 7.869 0.507 RESID 513 (R): N 122.345 122.345 121.773 0.572 RESID 513 (R): HA 4.348 4.348 4.620 -0.272 RESID 513 (R): C 175.344 175.344 175.939 -0.595 RESID 513 (R): CA 56.302 56.302 56.263 0.039 RESID 513 (R): CB 30.748 30.748 31.122 -0.374 RESID 513 (R): H 8.314 8.314 8.639 -0.325 N HA C CA CB H RESID 402 (L): 0.068 -0.016 0.153 0.567 1.831 0.227 RESID 403 (L): -0.928 -0.320 0.550 0.148 -0.863 0.133 RESID 404 (V): -0.583 -0.160 0.638 0.538 0.697 0.279 RESID 405 (S): -0.994 -0.070 1.066 -0.361 1.102 0.099 RESID 406 (E): -5.489 0.050 -1.158 -0.906 0.666 -0.162 RESID 407 (M): 6.502 ----- 1.769 0.273 0.650 0.177 RESID 408 (E): 3.407 ----- -0.833 0.097 3.171 0.333 RESID 409 (E): -3.445 -0.204 1.845 0.095 0.454 -0.190 RESID 410 (L): -4.615 -0.258 2.746 1.391 -0.918 -0.423 RESID 411 (K): 1.015 0.192 0.921 0.163 3.413 -0.663 RESID 412 (A): -3.251 0.058 0.482 0.917 0.589 -0.434 RESID 413 (N): -6.804 0.442 -1.386 -0.742 0.933 0.092 RESID 414 (P): ----- 0.230 -0.075 -0.914 0.162 ----- RESID 415 (N): -1.554 -0.033 0.934 1.177 1.679 -0.085 RESID 416 (R): -0.948 ----- -0.098 ----- ----- 0.566 RESID 417 (R): ----- ----- ----- -1.001 ----- ----- RESID 418 (A): 2.649 0.654 -0.424 0.249 -0.668 0.070 RESID 419 (V): 1.672 0.206 0.864 -0.309 2.098 0.920 RESID 420 (G): 2.051 ----- 0.809 3.763 ----- -1.377 RESID 421 (T): -0.247 0.442 -1.375 -1.121 1.085 0.482 RESID 422 (V): -0.995 0.140 -0.261 -0.997 0.746 0.267 RESID 423 (I): 6.106 -0.008 -0.574 -0.262 -0.231 0.976 RESID 424 (E): -3.774 0.049 -1.187 0.081 -0.306 -0.371 RESID 425 (A): -0.127 0.528 -1.293 1.512 1.888 0.514 RESID 426 (K): -6.257 -0.060 -1.104 0.283 0.850 0.530 RESID 427 (L): 3.972 -0.400 -0.731 0.297 -1.077 0.354 RESID 428 (D): 6.759 -0.012 0.098 0.075 1.427 -0.717 RESID 429 (K): 1.082 -0.180 0.411 1.735 0.498 0.233 RESID 430 (G): -1.741 ----- -0.280 0.430 ----- -0.302 RESID 431 (R): -1.690 0.044 0.127 0.025 1.646 -0.405 RESID 432 (G): 3.998 ----- -0.448 -0.204 ----- 0.501 RESID 433 (P): ----- -0.052 1.143 0.658 1.517 ----- RESID 434 (V): 5.439 -0.547 0.034 2.229 -0.204 1.426 RESID 435 (A): -0.732 0.336 -0.636 -0.683 1.461 -0.487 RESID 436 (T): -2.215 -0.069 -0.792 0.011 -0.315 0.606 RESID 437 (L): 5.393 -0.093 0.658 0.440 -1.361 0.433 RESID 438 (L): -0.687 -0.610 0.600 0.710 1.488 0.947 RESID 439 (V): 1.804 -0.537 1.068 2.069 -1.354 0.754 RESID 440 (Q): -1.530 0.086 -1.621 -0.144 1.489 0.740 RESID 441 (A): 0.502 0.068 -2.501 -1.962 3.139 -0.478 RESID 442 (G): 3.639 ----- -0.746 -0.540 ----- 0.466 RESID 443 (T): -6.821 0.687 -0.024 -0.469 0.571 -0.273 RESID 444 (L): 3.403 -0.116 -0.378 -0.132 1.993 0.490 RESID 445 (K): 0.334 0.108 0.513 0.722 -0.954 0.630 RESID 446 (V): -1.759 -0.475 0.472 1.972 0.384 -1.091 RESID 447 (G): 2.478 ----- 0.389 -0.505 ----- -0.061 RESID 448 (D): -0.158 -0.181 0.714 1.373 -1.691 0.502 RESID 449 (P): ----- -0.182 -0.519 -0.884 -0.573 ----- RESID 450 (I): 1.035 0.382 -0.782 0.331 1.020 -0.359 RESID 451 (V): 2.602 -0.307 0.546 0.443 0.685 0.327 RESID 452 (V): -2.177 0.176 -2.320 -1.305 -0.921 -1.054 RESID 453 (G): -2.933 ----- 1.011 0.833 ----- -0.759 RESID 454 (T): 10.111 0.671 0.153 -2.231 1.517 0.780 RESID 455 (T): -0.767 0.345 -0.225 -1.549 -0.466 1.119 RESID 456 (Y): -5.112 -0.271 -1.062 1.128 -0.590 0.431 RESID 457 (G): -4.421 ----- -0.305 1.038 ----- -0.551 RESID 458 (R): 2.687 0.013 0.645 0.453 -1.571 -0.357 RESID 459 (V): -4.276 -0.729 0.823 1.275 -0.248 -0.077 RESID 460 (R): 2.262 -0.046 0.047 0.558 -0.780 0.043 RESID 461 (A): 1.757 -0.076 -0.437 0.784 -0.200 -0.814 RESID 462 (M): -3.003 0.333 0.210 1.080 2.054 0.229 RESID 463 (V): -5.263 -0.222 1.394 0.331 0.220 0.050 RESID 464 (N): -0.253 0.063 0.908 -0.295 -1.208 0.640 RESID 465 (D): -1.087 -0.030 -0.211 -0.060 -0.915 0.320 RESID 466 (S): -0.024 0.322 -0.450 -0.766 -0.067 -0.807 RESID 467 (G): -0.709 ----- 1.189 0.973 ----- 0.490 RESID 468 (R): 0.592 -0.117 1.138 0.250 -1.897 0.234 RESID 469 (R): -3.544 -0.059 1.334 0.867 -0.187 0.035 RESID 470 (V): -6.162 0.104 0.455 0.172 0.028 -0.568 RESID 471 (K): -0.278 0.117 0.480 -0.982 0.483 0.258 RESID 472 (E): -0.088 -0.029 -0.928 0.376 -0.417 -0.072 RESID 473 (A): 1.110 0.051 -0.337 1.250 0.642 0.190 RESID 474 (G): 4.043 ----- -1.630 1.575 ----- -0.589 RESID 475 (P): ----- -0.206 0.796 0.808 0.404 ----- RESID 476 (S): 1.333 0.133 -0.259 0.819 -0.203 -0.156 RESID 477 (M): 0.690 -0.010 ----- 0.694 -0.896 0.506 RESID 478 (P): ----- 0.037 1.432 0.021 0.265 ----- RESID 479 (V): -0.303 0.147 -0.396 -0.580 0.205 -0.043 RESID 480 (E): 3.301 -0.287 0.763 0.543 0.213 0.184 RESID 481 (I): -0.311 0.430 0.193 -0.410 1.417 0.735 RESID 482 (T): 0.173 -0.260 -0.050 -0.689 -1.000 -0.284 RESID 483 (G): -2.178 ----- 1.377 -1.344 ----- 0.284 RESID 484 (L): -3.097 0.268 0.794 -0.951 0.404 -0.477 RESID 485 (H): 1.181 -0.092 0.030 2.073 -0.690 0.323 RESID 486 (D): -1.562 0.196 -1.625 -1.350 0.989 -0.282 RESID 487 (V): -1.325 -0.472 0.658 2.146 1.666 0.397 RESID 488 (P): ----- 0.246 -2.913 0.071 -0.364 ----- RESID 489 (Q): -2.520 -0.048 0.973 -0.209 -0.281 0.228 RESID 490 (A): -3.303 -0.537 0.650 1.135 -0.775 0.019 RESID 491 (G): -0.700 ----- 0.761 0.110 ----- 0.437 RESID 492 (D): 1.435 -0.262 0.715 2.160 -0.670 0.434 RESID 493 (R): 2.157 -0.060 1.984 0.404 -1.593 0.540 RESID 494 (F): 4.023 0.662 0.542 -1.200 2.420 0.187 RESID 495 (M): -1.508 0.315 0.720 0.817 0.849 -0.121 RESID 496 (V): -2.135 0.601 0.956 1.792 -1.060 -0.147 RESID 497 (F): 1.510 0.335 -1.395 -0.115 3.042 -0.331 RESID 498 (E): -5.087 -0.235 -1.289 2.287 -1.998 0.212 RESID 499 (D): -4.175 0.411 ----- -5.025 1.329 -0.625 RESID 500 (E): 5.449 0.163 -1.551 -1.003 0.955 0.127 RESID 501 (K): 1.356 0.693 -1.256 -1.087 -0.136 0.228 RESID 502 (K): 1.736 0.002 -1.061 -1.886 -0.058 -0.312 RESID 503 (A): 0.108 -0.137 -1.599 -1.321 0.681 -0.248 RESID 504 (R): 0.071 -0.416 -1.206 -1.571 -0.023 -0.291 RESID 505 (Q): 3.645 0.594 -1.182 -0.680 0.260 0.608 RESID 506 (I): 3.242 0.255 0.101 -0.952 -0.520 0.262 RESID 507 (G): 5.912 ----- 0.663 0.988 ----- 0.495 RESID 508 (E): -3.683 -0.247 1.363 3.062 1.142 -0.245 RESID 509 (A): -1.882 -0.247 0.564 1.244 -1.300 0.053 RESID 510 (R): -1.768 -0.368 -0.573 1.679 -0.736 -0.519 RESID 511 (A): 4.794 ----- 0.618 0.574 0.527 -0.027 RESID 512 (Q): 0.681 -0.092 0.822 0.252 -0.593 0.507 RESID 513 (R): 0.572 -0.272 -0.595 0.039 -0.374 -0.325 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 105 Average Difference: 0.011 +/- 3.246 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 120 Average Difference: -0.050 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 110 Average Difference: 0.005 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 112 Average Difference: -0.188 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 99 Average Difference: -0.301 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 105 Average Difference: -0.073 +/- 0.502 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.210 -0.311 RESID 401 (I): C 171.766 171.766 175.460 -3.694 RESID 401 (I): CA 60.690 60.690 60.644 0.046 RESID 401 (I): CB 38.966 38.966 37.477 1.489 RESID 402 (L): N 126.710 126.710 128.369 -1.659 RESID 402 (L): HA 4.481 4.481 4.538 -0.057 RESID 402 (L): C 176.274 176.274 176.481 -0.207 RESID 402 (L): CA 55.116 55.116 54.443 0.673 RESID 402 (L): CB 42.739 42.739 42.431 0.308 RESID 402 (L): H 8.534 8.534 8.385 0.149 RESID 403 (L): N 125.297 125.297 124.825 0.472 RESID 403 (L): HA 4.416 4.416 4.680 -0.264 RESID 403 (L): C 177.291 177.291 177.404 -0.113 RESID 403 (L): CA 55.240 55.240 54.539 0.701 RESID 403 (L): CB 42.533 42.533 42.712 -0.178 RESID 403 (L): H 8.549 8.549 8.583 -0.034 RESID 404 (V): N 121.507 121.507 118.580 2.927 RESID 404 (V): HA 4.133 4.133 4.188 -0.055 RESID 404 (V): C 176.497 176.497 175.832 0.665 RESID 404 (V): CA 62.923 62.923 62.500 0.423 RESID 404 (V): CB 32.845 32.845 32.528 0.317 RESID 404 (V): H 8.245 8.245 8.212 0.033 RESID 405 (S): N 118.255 118.255 116.508 1.747 RESID 405 (S): HA 4.461 4.461 4.543 -0.082 RESID 405 (S): C 175.239 175.239 174.196 1.043 RESID 405 (S): CA 58.912 58.912 58.059 0.853 RESID 405 (S): CB 63.797 63.797 63.918 -0.121 RESID 405 (S): H 8.364 8.364 7.783 0.581 RESID 406 (E): N 122.679 122.679 127.008 -4.329 RESID 406 (E): HA 4.337 4.337 4.197 0.140 RESID 406 (E): C 176.278 176.278 176.472 -0.194 RESID 406 (E): CA 56.211 56.211 57.264 -1.053 RESID 406 (E): CB 30.577 30.577 29.562 1.015 RESID 406 (E): H 8.373 8.373 8.499 -0.126 RESID 407 (M): N 122.781 122.781 122.716 0.065 RESID 407 (M): C 176.304 176.304 176.277 0.027 RESID 407 (M): CA 56.496 56.496 55.344 1.152 RESID 407 (M): CB 32.794 32.794 32.831 -0.038 RESID 407 (M): H 8.413 8.413 8.163 0.250 RESID 408 (E): N 123.670 123.670 124.100 -0.430 RESID 408 (E): C 175.311 175.311 175.880 -0.569 RESID 408 (E): CA 56.228 56.228 55.623 0.605 RESID 408 (E): CB 33.082 33.082 31.097 1.985 RESID 408 (E): H 8.323 8.323 8.729 -0.406 RESID 409 (E): N 122.724 122.724 127.427 -4.703 RESID 409 (E): HA 4.155 4.155 4.439 -0.284 RESID 409 (E): C 177.262 177.262 175.123 2.139 RESID 409 (E): CA 56.593 56.593 56.091 0.502 RESID 409 (E): CB 30.282 30.282 28.211 2.071 RESID 409 (E): H 8.471 8.471 8.973 -0.502 RESID 410 (L): N 121.404 121.404 122.911 -1.507 RESID 410 (L): HA 4.249 4.249 4.471 -0.222 RESID 410 (L): C 177.925 177.925 175.441 2.484 RESID 410 (L): CA 56.119 56.119 55.910 0.209 RESID 410 (L): CB 42.249 42.249 43.742 -1.494 RESID 410 (L): H 8.100 8.100 8.036 0.064 RESID 411 (K): N 119.826 119.826 119.959 -0.133 RESID 411 (K): HA 4.227 4.227 4.578 -0.351 RESID 411 (K): C 176.632 176.632 174.387 2.245 RESID 411 (K): CA 56.971 56.971 56.039 0.932 RESID 411 (K): CB 32.728 32.728 34.248 -1.520 RESID 411 (K): H 7.962 7.962 7.607 0.355 RESID 412 (A): N 122.563 122.563 125.404 -2.841 RESID 412 (A): HA 4.310 4.310 4.474 -0.164 RESID 412 (A): C 177.179 177.179 175.239 1.940 RESID 412 (A): CA 52.622 52.622 52.221 0.401 RESID 412 (A): CB 19.242 19.242 21.084 -1.841 RESID 412 (A): H 7.977 7.977 8.251 -0.274 RESID 413 (N): N 118.010 118.010 118.847 -0.837 RESID 413 (N): HA 4.977 4.977 5.081 -0.104 RESID 413 (N): C 173.661 173.661 173.487 0.174 RESID 413 (N): CA 51.441 51.441 51.161 0.280 RESID 413 (N): CB 39.319 39.319 40.764 -1.445 RESID 413 (N): H 8.158 8.158 8.614 -0.456 RESID 414 (P): HA 4.463 4.463 4.344 0.119 RESID 414 (P): C 177.000 177.000 178.124 -1.124 RESID 414 (P): CA 63.826 63.826 64.517 -0.691 RESID 414 (P): CB 32.296 32.296 32.667 -0.371 RESID 415 (N): N 117.466 117.466 117.016 0.450 RESID 415 (N): HA 4.766 4.766 4.293 0.473 RESID 415 (N): C 174.947 174.947 175.909 -0.962 RESID 415 (N): CA 53.594 53.594 55.548 -1.954 RESID 415 (N): CB 38.968 38.968 36.823 2.145 RESID 415 (N): H 8.493 8.493 8.807 -0.314 RESID 416 (R): N 121.674 121.674 120.427 1.247 RESID 416 (R): C 176.283 176.283 175.896 0.387 RESID 416 (R): H 8.380 8.380 8.181 0.199 RESID 417 (R): CA 56.858 56.858 55.569 1.289 RESID 418 (A): N 121.563 121.563 125.591 -4.028 RESID 418 (A): HA 5.141 5.141 3.951 1.190 RESID 418 (A): C 176.129 176.129 175.626 0.503 RESID 418 (A): CA 52.411 52.411 52.642 -0.231 RESID 418 (A): CB 20.792 20.792 18.104 2.688 RESID 418 (A): H 7.802 7.802 8.483 -0.681 RESID 419 (V): N 112.963 112.963 117.940 -4.977 RESID 419 (V): HA 4.578 4.578 4.493 0.085 RESID 419 (V): C 174.798 174.798 173.736 1.062 RESID 419 (V): CA 59.040 59.040 59.438 -0.398 RESID 419 (V): CB 36.746 36.746 34.551 2.195 RESID 419 (V): H 8.094 8.094 7.934 0.160 RESID 420 (G): N 108.327 108.327 105.465 2.862 RESID 420 (G): C 172.607 172.607 172.409 0.198 RESID 420 (G): CA 47.293 47.293 42.694 4.599 RESID 420 (G): H 6.735 6.735 8.319 -1.584 RESID 421 (T): N 115.084 115.084 116.614 -1.530 RESID 421 (T): HA 5.538 5.538 5.286 0.252 RESID 421 (T): C 173.094 173.094 174.532 -1.438 RESID 421 (T): CA 60.284 60.284 61.259 -0.975 RESID 421 (T): CB 72.626 72.626 71.735 0.891 RESID 421 (T): H 8.493 8.493 7.926 0.567 RESID 422 (V): N 123.561 123.561 125.136 -1.575 RESID 422 (V): HA 4.289 4.289 4.084 0.205 RESID 422 (V): C 176.668 176.668 176.736 -0.068 RESID 422 (V): CA 62.373 62.373 62.876 -0.503 RESID 422 (V): CB 32.604 32.604 32.090 0.513 RESID 422 (V): H 8.909 8.909 8.879 0.030 RESID 423 (I): N 129.529 129.529 124.085 5.444 RESID 423 (I): HA 4.191 4.191 4.280 -0.089 RESID 423 (I): C 175.489 175.489 176.077 -0.588 RESID 423 (I): CA 62.701 62.701 62.571 0.130 RESID 423 (I): CB 38.543 38.543 38.840 -0.297 RESID 423 (I): H 9.484 9.484 9.014 0.470 RESID 424 (E): N 115.134 115.134 118.190 -3.056 RESID 424 (E): HA 4.577 4.577 4.649 -0.072 RESID 424 (E): C 172.808 172.808 174.296 -1.488 RESID 424 (E): CA 55.145 55.145 54.675 0.471 RESID 424 (E): CB 32.739 32.739 33.207 -0.468 RESID 424 (E): H 7.507 7.507 7.885 -0.378 RESID 425 (A): N 123.872 123.872 123.704 0.168 RESID 425 (A): HA 5.054 5.054 5.175 -0.121 RESID 425 (A): C 174.981 174.981 175.853 -0.872 RESID 425 (A): CA 52.580 52.580 51.487 1.093 RESID 425 (A): CB 23.205 23.205 22.088 1.117 RESID 425 (A): H 8.786 8.786 8.480 0.306 RESID 426 (K): N 116.507 116.507 122.929 -6.422 RESID 426 (K): HA 4.642 4.642 4.686 -0.044 RESID 426 (K): C 172.964 172.964 174.000 -1.036 RESID 426 (K): CA 55.610 55.610 55.373 0.237 RESID 426 (K): CB 35.341 35.341 35.314 0.027 RESID 426 (K): H 8.811 8.811 8.801 0.010 RESID 427 (L): N 121.403 121.403 117.991 3.412 RESID 427 (L): HA 4.336 4.336 4.566 -0.230 RESID 427 (L): C 175.174 175.174 175.240 -0.066 RESID 427 (L): CA 54.409 54.409 54.661 -0.252 RESID 427 (L): CB 42.304 42.304 42.707 -0.403 RESID 427 (L): H 8.679 8.679 8.324 0.355 RESID 428 (D): N 129.184 129.184 123.118 6.066 RESID 428 (D): HA 4.869 4.869 4.834 0.035 RESID 428 (D): C 176.706 176.706 176.755 -0.049 RESID 428 (D): CA 53.081 53.081 52.670 0.411 RESID 428 (D): CB 44.915 44.915 43.280 1.635 RESID 428 (D): H 7.866 7.866 8.232 -0.366 RESID 429 (K): N 128.220 128.220 127.022 1.198 RESID 429 (K): HA 3.934 3.934 4.139 -0.205 RESID 429 (K): C 177.139 177.139 176.803 0.336 RESID 429 (K): CA 59.722 59.722 57.765 1.957 RESID 429 (K): CB 32.136 32.136 31.719 0.417 RESID 429 (K): H 9.075 9.075 8.831 0.244 RESID 430 (G): N 106.130 106.130 107.507 -1.377 RESID 430 (G): C 175.537 175.537 175.137 0.400 RESID 430 (G): CA 45.719 45.719 45.169 0.550 RESID 430 (G): H 8.404 8.404 8.994 -0.590 RESID 431 (R): N 118.497 118.497 120.367 -1.870 RESID 431 (R): HA 4.473 4.473 4.395 0.078 RESID 431 (R): C 176.815 176.815 176.379 0.436 RESID 431 (R): CA 56.791 56.791 55.984 0.807 RESID 431 (R): CB 32.896 32.896 31.429 1.467 RESID 431 (R): H 8.565 8.565 8.949 -0.384 RESID 432 (G): N 110.434 110.434 107.451 2.983 RESID 432 (G): C 171.330 171.330 171.974 -0.644 RESID 432 (G): CA 44.341 44.341 44.239 0.102 RESID 432 (G): H 8.430 8.430 7.745 0.685 RESID 433 (P): HA 4.473 4.473 4.381 0.092 RESID 433 (P): C 176.837 176.837 176.000 0.837 RESID 433 (P): CA 64.075 64.075 63.516 0.559 RESID 433 (P): CB 32.588 32.588 31.041 1.546 RESID 434 (V): N 125.536 125.536 119.087 6.449 RESID 434 (V): HA 4.847 4.847 5.428 -0.581 RESID 434 (V): C 174.210 174.210 174.135 0.075 RESID 434 (V): CA 60.942 60.942 58.696 2.247 RESID 434 (V): CB 35.629 35.629 35.092 0.537 RESID 434 (V): H 9.393 9.393 8.649 0.744 RESID 435 (A): N 122.274 122.274 126.593 -4.319 RESID 435 (A): HA 5.141 5.141 5.148 -0.007 RESID 435 (A): C 175.185 175.185 176.147 -0.962 RESID 435 (A): CA 50.583 50.583 51.097 -0.514 RESID 435 (A): CB 23.358 23.358 21.763 1.595 RESID 435 (A): H 7.862 7.862 8.455 -0.593 RESID 436 (T): N 120.389 120.389 123.218 -2.829 RESID 436 (T): HA 5.075 5.075 5.255 -0.180 RESID 436 (T): C 173.384 173.384 174.103 -0.719 RESID 436 (T): CA 62.266 62.266 62.577 -0.311 RESID 436 (T): CB 68.601 68.601 69.370 -0.769 RESID 436 (T): H 9.300 9.300 8.676 0.624 RESID 437 (L): N 129.246 129.246 123.750 5.496 RESID 437 (L): HA 4.963 4.963 5.137 -0.174 RESID 437 (L): C 174.427 174.427 174.121 0.306 RESID 437 (L): CA 53.254 53.254 53.245 0.010 RESID 437 (L): CB 43.704 43.704 45.081 -1.377 RESID 437 (L): H 9.741 9.741 9.179 0.562 RESID 438 (L): N 121.565 121.565 121.810 -0.245 RESID 438 (L): HA 4.498 4.498 5.148 -0.650 RESID 438 (L): C 176.449 176.449 175.240 1.209 RESID 438 (L): CA 53.668 53.668 53.234 0.434 RESID 438 (L): CB 44.206 44.206 43.813 0.393 RESID 438 (L): H 9.071 9.071 8.381 0.690 RESID 439 (V): N 129.389 129.389 126.861 2.528 RESID 439 (V): HA 3.884 3.884 4.400 -0.516 RESID 439 (V): C 176.014 176.014 174.919 1.095 RESID 439 (V): CA 64.536 64.536 62.370 2.166 RESID 439 (V): CB 31.478 31.478 34.251 -2.773 RESID 439 (V): H 8.876 8.876 8.240 0.636 RESID 440 (Q): N 127.140 127.140 127.969 -0.829 RESID 440 (Q): HA 4.563 4.563 4.496 0.067 RESID 440 (Q): C 175.808 175.808 176.384 -0.576 RESID 440 (Q): CA 56.943 56.943 56.603 0.340 RESID 440 (Q): CB 30.785 30.785 29.839 0.946 RESID 440 (Q): H 9.668 9.668 8.782 0.886 RESID 441 (A): N 121.269 121.269 121.295 -0.026 RESID 441 (A): HA 4.457 4.457 4.348 0.109 RESID 441 (A): C 175.327 175.327 177.465 -2.138 RESID 441 (A): CA 52.156 52.156 53.874 -1.718 RESID 441 (A): CB 22.033 22.033 19.174 2.859 RESID 441 (A): H 7.953 7.953 8.080 -0.127 RESID 442 (G): N 107.036 107.036 104.428 2.608 RESID 442 (G): C 171.699 171.699 172.639 -0.940 RESID 442 (G): CA 44.880 44.880 45.387 -0.507 RESID 442 (G): H 8.432 8.432 7.949 0.483 RESID 443 (T): N 110.749 110.749 116.609 -5.860 RESID 443 (T): HA 5.415 5.415 4.615 0.800 RESID 443 (T): C 173.088 173.088 173.343 -0.255 RESID 443 (T): CA 61.276 61.276 61.593 -0.317 RESID 443 (T): CB 72.206 72.206 70.934 1.272 RESID 443 (T): H 7.749 7.749 8.113 -0.364 RESID 444 (L): N 130.790 130.790 128.320 2.470 RESID 444 (L): HA 4.547 4.547 4.650 -0.103 RESID 444 (L): C 174.350 174.350 174.659 -0.309 RESID 444 (L): CA 53.849 53.849 54.069 -0.220 RESID 444 (L): CB 46.043 46.043 43.877 2.166 RESID 444 (L): H 9.181 9.181 8.821 0.360 RESID 445 (K): N 125.446 125.446 124.896 0.550 RESID 445 (K): HA 5.111 5.111 4.987 0.124 RESID 445 (K): C 176.354 176.354 175.657 0.697 RESID 445 (K): CA 55.145 55.145 54.243 0.902 RESID 445 (K): CB 35.861 35.861 37.021 -1.160 RESID 445 (K): H 9.093 9.093 8.436 0.657 RESID 446 (V): N 119.855 119.855 120.604 -0.749 RESID 446 (V): HA 3.399 3.399 3.992 -0.593 RESID 446 (V): C 176.855 176.855 176.556 0.299 RESID 446 (V): CA 65.721 65.721 63.362 2.359 RESID 446 (V): CB 31.829 31.829 31.507 0.322 RESID 446 (V): H 7.610 7.610 8.585 -0.975 RESID 447 (G): N 116.956 116.956 114.403 2.553 RESID 447 (G): C 174.492 174.492 173.655 0.837 RESID 447 (G): CA 44.692 44.692 45.129 -0.437 RESID 447 (G): H 9.215 9.215 9.099 0.116 RESID 448 (D): N 123.061 123.061 121.532 1.529 RESID 448 (D): HA 4.990 4.990 5.124 -0.134 RESID 448 (D): C 174.800 174.800 174.350 0.450 RESID 448 (D): CA 53.729 53.729 50.576 3.153 RESID 448 (D): CB 40.529 40.529 42.821 -2.292 RESID 448 (D): H 8.114 8.114 7.490 0.624 RESID 449 (P): HA 5.053 5.053 5.021 0.032 RESID 449 (P): C 175.965 175.965 176.341 -0.376 RESID 449 (P): CA 62.189 62.189 62.930 -0.741 RESID 449 (P): CB 31.562 31.562 32.115 -0.553 RESID 450 (I): N 119.436 119.436 117.701 1.735 RESID 450 (I): HA 5.297 5.297 4.699 0.598 RESID 450 (I): C 173.654 173.654 173.866 -0.212 RESID 450 (I): CA 59.550 59.550 59.232 0.318 RESID 450 (I): CB 43.329 43.329 41.828 1.501 RESID 450 (I): H 8.655 8.655 8.728 -0.073 RESID 451 (V): N 124.081 124.081 122.167 1.914 RESID 451 (V): HA 4.667 4.667 5.112 -0.445 RESID 451 (V): C 175.310 175.310 173.899 1.411 RESID 451 (V): CA 61.888 61.888 60.356 1.532 RESID 451 (V): CB 34.196 34.196 35.021 -0.825 RESID 451 (V): H 8.634 8.634 8.017 0.617 RESID 452 (V): N 124.711 124.711 129.286 -4.575 RESID 452 (V): HA 4.892 4.892 4.619 0.273 RESID 452 (V): C 174.357 174.357 176.135 -1.778 RESID 452 (V): CA 59.552 59.552 60.332 -0.780 RESID 452 (V): CB 33.000 33.000 33.203 -0.203 RESID 452 (V): H 8.188 8.188 9.300 -1.112 RESID 453 (G): N 115.346 115.346 118.313 -2.967 RESID 453 (G): C 175.882 175.882 174.796 1.086 RESID 453 (G): CA 47.190 47.190 46.499 0.691 RESID 453 (G): H 8.624 8.624 9.309 -0.685 RESID 454 (T): N 118.350 118.350 106.321 12.029 RESID 454 (T): HA 4.542 4.542 3.818 0.724 RESID 454 (T): C 174.449 174.449 174.534 -0.085 RESID 454 (T): CA 61.494 61.494 63.480 -1.986 RESID 454 (T): CB 69.003 69.003 67.774 1.229 RESID 454 (T): H 9.178 9.178 8.550 0.628 RESID 455 (T): N 118.515 118.515 119.301 -0.786 RESID 455 (T): HA 5.069 5.069 4.521 0.548 RESID 455 (T): C 172.905 172.905 173.231 -0.326 RESID 455 (T): CA 60.249 60.249 62.577 -2.328 RESID 455 (T): CB 70.321 70.321 70.303 0.018 RESID 455 (T): H 8.861 8.861 7.475 1.386 RESID 456 (Y): N 118.020 118.020 122.197 -4.177 RESID 456 (Y): HA 5.469 5.469 5.697 -0.228 RESID 456 (Y): C 173.540 173.540 174.912 -1.372 RESID 456 (Y): CA 56.060 56.060 54.711 1.349 RESID 456 (Y): CB 40.429 40.429 40.994 -0.565 RESID 456 (Y): H 8.963 8.963 8.112 0.851 RESID 457 (G): N 105.066 105.066 108.471 -3.405 RESID 457 (G): C 171.432 171.432 171.886 -0.454 RESID 457 (G): CA 45.962 45.962 45.449 0.513 RESID 457 (G): H 8.628 8.628 9.154 -0.526 RESID 458 (R): N 122.757 122.757 120.414 2.343 RESID 458 (R): HA 5.177 5.177 5.082 0.095 RESID 458 (R): C 175.536 175.536 174.942 0.594 RESID 458 (R): CA 54.985 54.985 54.615 0.370 RESID 458 (R): CB 32.991 32.991 34.611 -1.620 RESID 458 (R): H 7.718 7.718 8.617 -0.899 RESID 459 (V): N 122.971 122.971 128.281 -5.310 RESID 459 (V): HA 3.794 3.794 4.468 -0.674 RESID 459 (V): C 177.039 177.039 176.466 0.573 RESID 459 (V): CA 64.846 64.846 63.672 1.174 RESID 459 (V): CB 31.687 31.687 31.613 0.074 RESID 459 (V): H 8.537 8.537 8.338 0.199 RESID 460 (R): N 132.495 132.495 130.750 1.745 RESID 460 (R): HA 4.406 4.406 4.315 0.091 RESID 460 (R): C 175.346 175.346 175.404 -0.058 RESID 460 (R): CA 57.357 57.357 58.023 -0.666 RESID 460 (R): CB 30.860 30.860 31.345 -0.485 RESID 460 (R): H 8.795 8.795 8.992 -0.197 RESID 461 (A): N 119.625 119.625 118.454 1.171 RESID 461 (A): HA 4.442 4.442 4.522 -0.080 RESID 461 (A): C 174.955 174.955 175.282 -0.327 RESID 461 (A): CA 51.575 51.575 50.826 0.749 RESID 461 (A): CB 21.596 21.596 21.962 -0.366 RESID 461 (A): H 7.486 7.486 8.213 -0.727 RESID 462 (M): N 118.846 118.846 122.836 -3.990 RESID 462 (M): HA 5.278 5.278 4.998 0.280 RESID 462 (M): C 174.393 174.393 174.361 0.032 RESID 462 (M): CA 55.208 55.208 53.980 1.228 RESID 462 (M): CB 37.847 37.847 35.281 2.566 RESID 462 (M): H 8.608 8.608 8.396 0.212 RESID 463 (V): N 121.950 121.950 127.896 -5.946 RESID 463 (V): HA 4.975 4.975 4.783 0.192 RESID 463 (V): C 175.852 175.852 174.468 1.384 RESID 463 (V): CA 60.262 60.262 60.459 -0.197 RESID 463 (V): CB 35.492 35.492 34.112 1.380 RESID 463 (V): H 8.768 8.768 9.123 -0.355 RESID 464 (N): N 123.438 123.438 124.258 -0.820 RESID 464 (N): HA 5.032 5.032 5.055 -0.023 RESID 464 (N): C 176.659 176.659 176.017 0.642 RESID 464 (N): CA 51.436 51.436 51.489 -0.053 RESID 464 (N): CB 39.095 39.095 40.517 -1.422 RESID 464 (N): H 8.765 8.765 8.775 -0.010 RESID 465 (D): N 117.873 117.873 119.865 -1.992 RESID 465 (D): HA 4.395 4.395 4.432 -0.037 RESID 465 (D): C 177.198 177.198 176.704 0.494 RESID 465 (D): CA 56.335 56.335 56.545 -0.210 RESID 465 (D): CB 39.901 39.901 40.539 -0.638 RESID 465 (D): H 9.043 9.043 8.658 0.385 RESID 466 (S): N 114.151 114.151 113.482 0.669 RESID 466 (S): HA 4.703 4.703 4.553 0.150 RESID 466 (S): C 174.942 174.942 174.723 0.219 RESID 466 (S): CA 58.281 58.281 58.587 -0.306 RESID 466 (S): CB 63.943 63.943 64.350 -0.407 RESID 466 (S): H 7.811 7.811 8.685 -0.874 RESID 467 (G): N 109.342 109.342 108.317 1.025 RESID 467 (G): C 174.075 174.075 173.450 0.625 RESID 467 (G): CA 45.700 45.700 45.220 0.480 RESID 467 (G): H 8.317 8.317 8.044 0.273 RESID 468 (R): N 120.971 120.971 120.332 0.639 RESID 468 (R): HA 4.461 4.461 4.356 0.105 RESID 468 (R): C 175.624 175.624 175.478 0.146 RESID 468 (R): CA 55.003 55.003 54.912 0.091 RESID 468 (R): CB 31.231 31.231 30.473 0.758 RESID 468 (R): H 7.861 7.861 7.900 -0.039 RESID 469 (R): N 123.800 123.800 125.956 -2.156 RESID 469 (R): HA 4.861 4.861 4.934 -0.073 RESID 469 (R): C 177.027 177.027 175.875 1.152 RESID 469 (R): CA 56.566 56.566 55.302 1.264 RESID 469 (R): CB 30.274 30.274 30.448 -0.174 RESID 469 (R): H 8.631 8.631 8.469 0.162 RESID 470 (V): N 117.176 117.176 124.659 -7.483 RESID 470 (V): HA 4.772 4.772 4.717 0.055 RESID 470 (V): C 175.117 175.117 174.993 0.124 RESID 470 (V): CA 59.521 59.521 59.593 -0.072 RESID 470 (V): CB 35.763 35.763 34.798 0.965 RESID 470 (V): H 8.283 8.283 8.775 -0.492 RESID 471 (K): N 118.230 118.230 117.104 1.126 RESID 471 (K): HA 4.541 4.541 4.382 0.159 RESID 471 (K): C 176.123 176.123 176.140 -0.017 RESID 471 (K): CA 56.730 56.730 57.445 -0.715 RESID 471 (K): CB 34.015 34.015 33.513 0.502 RESID 471 (K): H 8.757 8.757 8.451 0.306 RESID 472 (E): N 115.807 115.807 118.379 -2.572 RESID 472 (E): HA 5.285 5.285 4.980 0.305 RESID 472 (E): C 173.673 173.673 174.631 -0.958 RESID 472 (E): CA 54.554 54.554 54.700 -0.146 RESID 472 (E): CB 33.394 33.394 32.878 0.516 RESID 472 (E): H 7.447 7.447 7.701 -0.254 RESID 473 (A): N 123.402 123.402 126.950 -3.548 RESID 473 (A): HA 4.752 4.752 4.774 -0.022 RESID 473 (A): C 175.198 175.198 175.366 -0.168 RESID 473 (A): CA 52.284 52.284 50.943 1.341 RESID 473 (A): CB 23.482 23.482 23.136 0.346 RESID 473 (A): H 9.133 9.133 9.043 0.090 RESID 474 (G): N 111.104 111.104 107.644 3.460 RESID 474 (G): C 170.713 170.713 172.256 -1.543 RESID 474 (G): CA 43.689 43.689 42.060 1.629 RESID 474 (G): H 7.946 7.946 8.513 -0.567 RESID 475 (P): HA 4.311 4.311 4.500 -0.189 RESID 475 (P): C 177.714 177.714 176.933 0.781 RESID 475 (P): CA 63.737 63.737 63.129 0.608 RESID 475 (P): CB 32.731 32.731 32.118 0.613 RESID 476 (S): N 112.937 112.937 112.005 0.932 RESID 476 (S): HA 4.112 4.112 4.120 -0.008 RESID 476 (S): C 173.248 173.248 172.972 0.276 RESID 476 (S): CA 60.499 60.499 60.187 0.312 RESID 476 (S): CB 62.436 62.436 61.612 0.824 RESID 476 (S): H 8.696 8.696 9.113 -0.417 RESID 477 (M): N 121.086 121.086 120.435 0.651 RESID 477 (M): HA 4.998 4.998 4.959 0.039 RESID 477 (M): CA 53.511 53.511 52.859 0.652 RESID 477 (M): CB 34.476 34.476 35.809 -1.333 RESID 477 (M): H 8.033 8.033 7.334 0.699 RESID 478 (P): HA 5.390 5.390 5.427 -0.037 RESID 478 (P): C 177.707 177.707 176.051 1.656 RESID 478 (P): CA 62.194 62.194 62.285 -0.090 RESID 478 (P): CB 31.662 31.662 31.510 0.152 RESID 479 (V): N 116.453 116.453 118.268 -1.815 RESID 479 (V): HA 4.948 4.948 4.845 0.103 RESID 479 (V): C 173.456 173.456 174.050 -0.594 RESID 479 (V): CA 58.807 58.807 59.776 -0.969 RESID 479 (V): CB 36.283 36.283 36.003 0.280 RESID 479 (V): H 8.824 8.824 8.869 -0.045 RESID 480 (E): N 124.770 124.770 122.320 2.450 RESID 480 (E): HA 5.167 5.167 5.229 -0.062 RESID 480 (E): C 177.424 177.424 176.560 0.864 RESID 480 (E): CA 55.139 55.139 54.899 0.240 RESID 480 (E): CB 31.745 31.745 30.853 0.892 RESID 480 (E): H 9.124 9.124 9.029 0.095 RESID 481 (I): N 120.936 120.936 121.600 -0.664 RESID 481 (I): HA 5.706 5.706 5.252 0.454 RESID 481 (I): C 175.572 175.572 175.286 0.286 RESID 481 (I): CA 58.807 58.807 59.367 -0.560 RESID 481 (I): CB 42.002 42.002 40.651 1.351 RESID 481 (I): H 9.392 9.392 8.645 0.747 RESID 482 (T): N 110.801 110.801 110.097 0.704 RESID 482 (T): HA 4.879 4.879 5.349 -0.470 RESID 482 (T): C 175.338 175.338 175.160 0.178 RESID 482 (T): CA 59.659 59.659 59.537 0.122 RESID 482 (T): CB 71.259 71.259 72.189 -0.930 RESID 482 (T): H 7.750 7.750 7.884 -0.134 RESID 483 (G): N 107.028 107.028 108.546 -1.518 RESID 483 (G): C 175.915 175.915 174.129 1.786 RESID 483 (G): CA 44.838 44.838 46.069 -1.231 RESID 483 (G): H 9.118 9.118 8.987 0.131 RESID 484 (L): N 119.085 119.085 121.693 -2.608 RESID 484 (L): HA 4.438 4.438 4.278 0.160 RESID 484 (L): C 177.210 177.210 176.378 0.832 RESID 484 (L): CA 54.843 54.843 55.179 -0.336 RESID 484 (L): CB 42.905 42.905 42.561 0.344 RESID 484 (L): H 7.635 7.635 8.121 -0.486 RESID 485 (H): N 117.566 117.566 116.108 1.458 RESID 485 (H): HA 4.206 4.206 4.299 -0.093 RESID 485 (H): C 173.625 173.625 173.596 0.029 RESID 485 (H): CA 58.759 58.759 56.969 1.790 RESID 485 (H): CB 28.844 28.844 29.593 -0.749 RESID 485 (H): H 8.685 8.685 8.190 0.495 RESID 486 (D): N 115.776 115.776 117.202 -1.426 RESID 486 (D): HA 4.821 4.821 4.663 0.158 RESID 486 (D): C 172.539 172.539 173.833 -1.294 RESID 486 (D): CA 51.249 51.249 52.735 -1.486 RESID 486 (D): CB 44.172 44.172 43.546 0.626 RESID 486 (D): H 7.558 7.558 7.849 -0.291 RESID 487 (V): N 119.107 119.107 120.397 -1.290 RESID 487 (V): HA 3.923 3.923 4.408 -0.485 RESID 487 (V): C 175.504 175.504 174.559 0.945 RESID 487 (V): CA 61.101 61.101 59.387 1.714 RESID 487 (V): CB 32.566 32.566 32.589 -0.022 RESID 487 (V): H 8.694 8.694 8.303 0.391 RESID 488 (P): HA 4.848 4.848 4.543 0.305 RESID 488 (P): C 172.542 172.542 175.536 -2.994 RESID 488 (P): CA 62.379 62.379 62.093 0.286 RESID 488 (P): CB 32.218 32.218 32.422 -0.205 RESID 489 (Q): N 115.692 115.692 117.108 -1.416 RESID 489 (Q): HA 4.471 4.471 4.478 -0.007 RESID 489 (Q): C 175.929 175.929 175.832 0.097 RESID 489 (Q): CA 54.200 54.200 54.489 -0.289 RESID 489 (Q): CB 31.296 31.296 31.227 0.069 RESID 489 (Q): H 8.688 8.688 8.445 0.243 RESID 490 (A): N 124.403 124.403 125.687 -1.284 RESID 490 (A): HA 3.654 3.654 4.143 -0.489 RESID 490 (A): C 178.604 178.604 178.082 0.522 RESID 490 (A): CA 53.976 53.976 53.319 0.657 RESID 490 (A): CB 17.894 17.894 18.410 -0.516 RESID 490 (A): H 8.660 8.660 8.760 -0.100 RESID 491 (G): N 112.651 112.651 114.235 -1.584 RESID 491 (G): C 174.870 174.870 174.171 0.699 RESID 491 (G): CA 44.979 44.979 44.953 0.026 RESID 491 (G): H 9.116 9.116 9.060 0.056 RESID 492 (D): N 121.686 121.686 120.732 0.954 RESID 492 (D): HA 4.602 4.602 4.886 -0.284 RESID 492 (D): C 175.548 175.548 175.095 0.453 RESID 492 (D): CA 55.636 55.636 53.604 2.032 RESID 492 (D): CB 41.879 41.879 42.872 -0.993 RESID 492 (D): H 8.171 8.171 8.032 0.139 RESID 493 (R): N 119.848 119.848 118.102 1.746 RESID 493 (R): HA 5.116 5.116 5.366 -0.250 RESID 493 (R): C 176.668 176.668 176.008 0.660 RESID 493 (R): CA 54.893 54.893 55.043 -0.150 RESID 493 (R): CB 31.540 31.540 31.832 -0.292 RESID 493 (R): H 8.863 8.863 8.484 0.379 RESID 494 (F): N 119.514 119.514 118.062 1.452 RESID 494 (F): HA 6.168 6.168 5.465 0.703 RESID 494 (F): C 173.470 173.470 173.215 0.255 RESID 494 (F): CA 54.772 54.772 55.435 -0.663 RESID 494 (F): CB 45.207 45.207 43.137 2.070 RESID 494 (F): H 8.565 8.565 8.883 -0.318 RESID 495 (M): N 118.693 118.693 120.131 -1.438 RESID 495 (M): HA 5.158 5.158 4.875 0.283 RESID 495 (M): C 174.326 174.326 173.765 0.561 RESID 495 (M): CA 55.320 55.320 54.623 0.696 RESID 495 (M): CB 37.170 37.170 37.031 0.139 RESID 495 (M): H 8.951 8.951 9.072 -0.121 RESID 496 (V): N 123.902 123.902 125.970 -2.068 RESID 496 (V): HA 4.869 4.869 4.421 0.448 RESID 496 (V): C 175.617 175.617 173.688 1.929 RESID 496 (V): CA 62.391 62.391 61.908 0.482 RESID 496 (V): CB 33.351 33.351 33.240 0.111 RESID 496 (V): H 8.244 8.244 8.619 -0.375 RESID 497 (F): N 126.640 126.640 127.995 -1.355 RESID 497 (F): HA 4.857 4.857 4.958 -0.101 RESID 497 (F): C 174.282 174.282 174.460 -0.178 RESID 497 (F): CA 57.527 57.527 56.561 0.966 RESID 497 (F): CB 42.877 42.877 42.447 0.430 RESID 497 (F): H 8.247 8.247 8.955 -0.708 RESID 498 (E): N 120.485 120.485 126.934 -6.449 RESID 498 (E): HA 4.274 4.274 4.208 0.066 RESID 498 (E): C 175.443 175.443 176.611 -1.168 RESID 498 (E): CA 57.167 57.167 56.324 0.843 RESID 498 (E): CB 29.824 29.824 30.574 -0.750 RESID 498 (E): H 8.665 8.665 8.407 0.258 RESID 499 (D): N 119.698 119.698 121.117 -1.419 RESID 499 (D): HA 4.706 4.706 3.823 0.883 RESID 499 (D): CA 53.597 53.597 57.248 -3.651 RESID 499 (D): CB 42.242 42.242 39.728 2.514 RESID 499 (D): H 8.157 8.157 8.150 0.007 RESID 500 (E): N 123.477 123.477 120.169 3.308 RESID 500 (E): HA 4.172 4.172 3.868 0.304 RESID 500 (E): C 177.182 177.182 179.036 -1.854 RESID 500 (E): CA 58.131 58.131 59.270 -1.139 RESID 500 (E): CB 29.985 29.985 29.521 0.464 RESID 500 (E): H 8.880 8.880 8.166 0.714 RESID 501 (K): N 121.327 121.327 117.754 3.573 RESID 501 (K): HA 4.785 4.785 3.912 0.873 RESID 501 (K): C 177.994 177.994 178.611 -0.617 RESID 501 (K): CA 58.206 58.206 59.784 -1.578 RESID 501 (K): CB 32.096 32.096 32.265 -0.169 RESID 501 (K): H 8.424 8.424 7.477 0.947 RESID 502 (K): N 120.707 120.707 119.594 1.113 RESID 502 (K): HA 4.171 4.171 4.181 -0.010 RESID 502 (K): C 177.100 177.100 178.421 -1.321 RESID 502 (K): CA 57.241 57.241 58.314 -1.073 RESID 502 (K): CB 32.595 32.595 32.368 0.227 RESID 502 (K): H 8.091 8.091 7.562 0.529 RESID 503 (A): N 122.298 122.298 123.113 -0.815 RESID 503 (A): HA 3.924 3.924 3.989 -0.065 RESID 503 (A): C 177.986 177.986 179.536 -1.550 RESID 503 (A): CA 53.771 53.771 55.352 -1.581 RESID 503 (A): CB 18.791 18.791 18.105 0.686 RESID 503 (A): H 7.861 7.861 8.653 -0.792 RESID 504 (R): N 118.387 118.387 118.817 -0.430 RESID 504 (R): HA 3.782 3.782 4.156 -0.374 RESID 504 (R): C 176.796 176.796 178.972 -2.176 RESID 504 (R): CA 57.397 57.397 59.109 -1.712 RESID 504 (R): CB 30.329 30.329 30.174 0.155 RESID 504 (R): H 8.050 8.050 8.278 -0.228 RESID 505 (Q): N 119.977 119.977 118.361 1.616 RESID 505 (Q): HA 4.729 4.729 4.079 0.650 RESID 505 (Q): C 177.193 177.193 178.233 -1.040 RESID 505 (Q): CA 57.228 57.228 58.229 -1.001 RESID 505 (Q): CB 29.115 29.115 28.354 0.761 RESID 505 (Q): H 8.094 8.094 7.481 0.613 RESID 506 (I): N 121.055 121.055 116.489 4.566 RESID 506 (I): HA 4.024 4.024 4.022 0.002 RESID 506 (I): C 177.411 177.411 177.340 0.071 RESID 506 (I): CA 62.366 62.366 62.312 0.054 RESID 506 (I): CB 37.954 37.954 38.389 -0.435 RESID 506 (I): H 8.079 8.079 8.210 -0.131 RESID 507 (G): N 110.948 110.948 106.843 4.105 RESID 507 (G): C 174.601 174.601 174.565 0.036 RESID 507 (G): CA 46.128 46.128 44.734 1.394 RESID 507 (G): H 8.412 8.412 8.169 0.243 RESID 508 (E): N 120.252 120.252 120.799 -0.547 RESID 508 (E): HA 4.229 4.229 4.259 -0.030 RESID 508 (E): C 176.867 176.867 175.804 1.063 RESID 508 (E): CA 57.458 57.458 57.347 0.111 RESID 508 (E): CB 30.096 30.096 30.863 -0.767 RESID 508 (E): H 8.256 8.256 8.678 -0.422 RESID 509 (A): N 124.066 124.066 122.479 1.587 RESID 509 (A): HA 4.323 4.323 4.665 -0.342 RESID 509 (A): C 177.758 177.758 176.296 1.462 RESID 509 (A): CA 53.013 53.013 51.027 1.986 RESID 509 (A): CB 19.054 19.054 19.409 -0.355 RESID 509 (A): H 8.177 8.177 7.307 0.870 RESID 510 (R): N 119.208 119.208 125.044 -5.836 RESID 510 (R): HA 4.314 4.314 4.461 -0.147 RESID 510 (R): C 175.770 175.770 175.450 0.320 RESID 510 (R): CA 56.569 56.569 56.668 -0.099 RESID 510 (R): CB 30.565 30.565 31.487 -0.922 RESID 510 (R): H 8.218 8.218 8.347 -0.129 RESID 511 (A): N 125.888 125.888 121.847 4.041 RESID 511 (A): C 177.589 177.589 175.462 2.127 RESID 511 (A): CA 52.707 52.707 51.690 1.017 RESID 511 (A): CB 19.244 19.244 20.828 -1.584 RESID 511 (A): H 8.441 8.441 7.821 0.620 RESID 512 (Q): N 119.628 119.628 121.678 -2.050 RESID 512 (Q): HA 4.373 4.373 4.286 0.087 RESID 512 (Q): C 175.828 175.828 175.558 0.270 RESID 512 (Q): CA 55.972 55.972 56.026 -0.054 RESID 512 (Q): CB 29.605 29.605 29.146 0.459 RESID 512 (Q): H 8.376 8.376 8.306 0.070 RESID 513 (R): N 122.345 122.345 121.882 0.463 RESID 513 (R): HA 4.348 4.348 4.849 -0.501 RESID 513 (R): C 175.344 175.344 174.760 0.584 RESID 513 (R): CA 56.302 56.302 54.963 1.339 RESID 513 (R): CB 30.748 30.748 32.563 -1.815 RESID 513 (R): H 8.314 8.314 8.533 -0.219 N HA C CA CB H RESID 402 (L): -1.659 -0.057 -0.207 0.673 0.308 0.149 RESID 403 (L): 0.472 -0.264 -0.113 0.701 -0.178 -0.034 RESID 404 (V): 2.927 -0.055 0.665 0.423 0.317 0.033 RESID 405 (S): 1.747 -0.082 1.043 0.853 -0.121 0.581 RESID 406 (E): -4.329 0.140 -0.194 -1.053 1.015 -0.126 RESID 407 (M): 0.065 ----- 0.027 1.152 -0.038 0.250 RESID 408 (E): -0.430 ----- -0.569 0.605 1.985 -0.406 RESID 409 (E): -4.703 -0.284 2.139 0.502 2.071 -0.502 RESID 410 (L): -1.507 -0.222 2.484 0.209 -1.494 0.064 RESID 411 (K): -0.133 -0.351 2.245 0.932 -1.520 0.355 RESID 412 (A): -2.841 -0.164 1.940 0.401 -1.841 -0.274 RESID 413 (N): -0.837 -0.104 0.174 0.280 -1.445 -0.456 RESID 414 (P): ----- 0.119 -1.124 -0.691 -0.371 ----- RESID 415 (N): 0.450 0.473 -0.962 -1.954 2.145 -0.314 RESID 416 (R): 1.247 ----- 0.387 ----- ----- 0.199 RESID 417 (R): ----- ----- ----- 1.289 ----- ----- RESID 418 (A): -4.028 1.190 0.503 -0.231 2.688 -0.681 RESID 419 (V): -4.977 0.085 1.062 -0.398 2.195 0.160 RESID 420 (G): 2.862 ----- 0.198 4.599 ----- -1.584 RESID 421 (T): -1.530 0.252 -1.438 -0.975 0.891 0.567 RESID 422 (V): -1.575 0.205 -0.068 -0.503 0.513 0.030 RESID 423 (I): 5.444 -0.089 -0.588 0.130 -0.297 0.470 RESID 424 (E): -3.056 -0.072 -1.488 0.471 -0.468 -0.378 RESID 425 (A): 0.168 -0.121 -0.872 1.093 1.117 0.306 RESID 426 (K): -6.422 -0.044 -1.036 0.237 0.027 0.010 RESID 427 (L): 3.412 -0.230 -0.066 -0.252 -0.403 0.355 RESID 428 (D): 6.066 0.035 -0.049 0.411 1.635 -0.366 RESID 429 (K): 1.198 -0.205 0.336 1.957 0.417 0.244 RESID 430 (G): -1.377 ----- 0.400 0.550 ----- -0.590 RESID 431 (R): -1.870 0.078 0.436 0.807 1.467 -0.384 RESID 432 (G): 2.983 ----- -0.644 0.102 ----- 0.685 RESID 433 (P): ----- 0.092 0.837 0.559 1.546 ----- RESID 434 (V): 6.449 -0.581 0.075 2.247 0.537 0.744 RESID 435 (A): -4.319 -0.007 -0.962 -0.514 1.595 -0.593 RESID 436 (T): -2.829 -0.180 -0.719 -0.311 -0.769 0.624 RESID 437 (L): 5.496 -0.174 0.306 0.010 -1.377 0.562 RESID 438 (L): -0.245 -0.650 1.209 0.434 0.393 0.690 RESID 439 (V): 2.528 -0.516 1.095 2.166 -2.773 0.636 RESID 440 (Q): -0.829 0.067 -0.576 0.340 0.946 0.886 RESID 441 (A): -0.026 0.109 -2.138 -1.718 2.859 -0.127 RESID 442 (G): 2.608 ----- -0.940 -0.507 ----- 0.483 RESID 443 (T): -5.860 0.800 -0.255 -0.317 1.272 -0.364 RESID 444 (L): 2.470 -0.103 -0.309 -0.220 2.166 0.360 RESID 445 (K): 0.550 0.124 0.697 0.902 -1.160 0.657 RESID 446 (V): -0.749 -0.593 0.299 2.359 0.322 -0.975 RESID 447 (G): 2.553 ----- 0.837 -0.437 ----- 0.116 RESID 448 (D): 1.529 -0.134 0.450 3.153 -2.292 0.624 RESID 449 (P): ----- 0.032 -0.376 -0.741 -0.553 ----- RESID 450 (I): 1.735 0.598 -0.212 0.318 1.501 -0.073 RESID 451 (V): 1.914 -0.445 1.411 1.532 -0.825 0.617 RESID 452 (V): -4.575 0.273 -1.778 -0.780 -0.203 -1.112 RESID 453 (G): -2.967 ----- 1.086 0.691 ----- -0.685 RESID 454 (T): 12.029 0.724 -0.085 -1.986 1.229 0.628 RESID 455 (T): -0.786 0.548 -0.326 -2.328 0.018 1.386 RESID 456 (Y): -4.177 -0.228 -1.372 1.349 -0.565 0.851 RESID 457 (G): -3.405 ----- -0.454 0.513 ----- -0.526 RESID 458 (R): 2.343 0.095 0.594 0.370 -1.620 -0.899 RESID 459 (V): -5.310 -0.674 0.573 1.174 0.074 0.199 RESID 460 (R): 1.745 0.091 -0.058 -0.666 -0.485 -0.197 RESID 461 (A): 1.171 -0.080 -0.327 0.749 -0.366 -0.727 RESID 462 (M): -3.990 0.280 0.032 1.228 2.566 0.212 RESID 463 (V): -5.946 0.192 1.384 -0.197 1.380 -0.355 RESID 464 (N): -0.820 -0.023 0.642 -0.053 -1.422 -0.010 RESID 465 (D): -1.992 -0.037 0.494 -0.210 -0.638 0.385 RESID 466 (S): 0.669 0.150 0.219 -0.306 -0.407 -0.874 RESID 467 (G): 1.025 ----- 0.625 0.480 ----- 0.273 RESID 468 (R): 0.639 0.105 0.146 0.091 0.758 -0.039 RESID 469 (R): -2.156 -0.073 1.152 1.264 -0.174 0.162 RESID 470 (V): -7.483 0.055 0.124 -0.072 0.965 -0.492 RESID 471 (K): 1.126 0.159 -0.017 -0.715 0.502 0.306 RESID 472 (E): -2.572 0.305 -0.958 -0.146 0.516 -0.254 RESID 473 (A): -3.548 -0.022 -0.168 1.341 0.346 0.090 RESID 474 (G): 3.460 ----- -1.543 1.629 ----- -0.567 RESID 475 (P): ----- -0.189 0.781 0.608 0.613 ----- RESID 476 (S): 0.932 -0.008 0.276 0.312 0.824 -0.417 RESID 477 (M): 0.651 0.039 ----- 0.652 -1.333 0.699 RESID 478 (P): ----- -0.037 1.656 -0.090 0.152 ----- RESID 479 (V): -1.815 0.103 -0.594 -0.969 0.280 -0.045 RESID 480 (E): 2.450 -0.062 0.864 0.240 0.892 0.095 RESID 481 (I): -0.664 0.454 0.286 -0.560 1.351 0.747 RESID 482 (T): 0.704 -0.470 0.178 0.122 -0.930 -0.134 RESID 483 (G): -1.518 ----- 1.786 -1.231 ----- 0.131 RESID 484 (L): -2.608 0.160 0.832 -0.336 0.344 -0.486 RESID 485 (H): 1.458 -0.093 0.029 1.790 -0.749 0.495 RESID 486 (D): -1.426 0.158 -1.294 -1.486 0.626 -0.291 RESID 487 (V): -1.290 -0.485 0.945 1.714 -0.022 0.391 RESID 488 (P): ----- 0.305 -2.994 0.286 -0.205 ----- RESID 489 (Q): -1.416 -0.007 0.097 -0.289 0.069 0.243 RESID 490 (A): -1.284 -0.489 0.522 0.657 -0.516 -0.100 RESID 491 (G): -1.584 ----- 0.699 0.026 ----- 0.056 RESID 492 (D): 0.954 -0.284 0.453 2.032 -0.993 0.139 RESID 493 (R): 1.746 -0.250 0.660 -0.150 -0.292 0.379 RESID 494 (F): 1.452 0.703 0.255 -0.663 2.070 -0.318 RESID 495 (M): -1.438 0.283 0.561 0.696 0.139 -0.121 RESID 496 (V): -2.068 0.448 1.929 0.482 0.111 -0.375 RESID 497 (F): -1.355 -0.101 -0.178 0.966 0.430 -0.708 RESID 498 (E): -6.449 0.066 -1.168 0.843 -0.750 0.258 RESID 499 (D): -1.419 0.883 ----- -3.651 2.514 0.007 RESID 500 (E): 3.308 0.304 -1.854 -1.139 0.464 0.714 RESID 501 (K): 3.573 0.873 -0.617 -1.578 -0.169 0.947 RESID 502 (K): 1.113 -0.010 -1.321 -1.073 0.227 0.529 RESID 503 (A): -0.815 -0.065 -1.550 -1.581 0.686 -0.792 RESID 504 (R): -0.430 -0.374 -2.176 -1.712 0.155 -0.228 RESID 505 (Q): 1.616 0.650 -1.040 -1.001 0.761 0.613 RESID 506 (I): 4.566 0.002 0.071 0.054 -0.435 -0.131 RESID 507 (G): 4.105 ----- 0.036 1.394 ----- 0.243 RESID 508 (E): -0.547 -0.030 1.063 0.111 -0.767 -0.422 RESID 509 (A): 1.587 -0.342 1.462 1.986 -0.355 0.870 RESID 510 (R): -5.836 -0.147 0.320 -0.099 -0.922 -0.129 RESID 511 (A): 4.041 ----- 2.127 1.017 -1.584 0.620 RESID 512 (Q): -2.050 0.087 0.270 -0.054 0.459 0.070 RESID 513 (R): 0.463 -0.501 0.584 1.339 -1.815 -0.219 DATA CS_STAT_INFO N RMS: 3.152 ppm Count: 105 Average Difference: 0.248 +/- 3.158 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 120 Average Difference: -0.048 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 110 Average Difference: -0.051 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 112 Average Difference: -0.221 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 99 Average Difference: -0.195 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 105 Average Difference: -0.041 +/- 0.518 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.121 -0.222 RESID 401 (I): C 171.766 171.766 175.620 -3.854 RESID 401 (I): CA 60.690 60.690 61.426 -0.736 RESID 401 (I): CB 38.966 38.966 38.751 0.215 RESID 402 (L): N 126.710 126.710 128.230 -1.520 RESID 402 (L): HA 4.481 4.481 4.641 -0.160 RESID 402 (L): C 176.274 176.274 176.025 0.249 RESID 402 (L): CA 55.116 55.116 53.949 1.167 RESID 402 (L): CB 42.739 42.739 43.153 -0.414 RESID 402 (L): H 8.534 8.534 8.543 -0.009 RESID 403 (L): N 125.297 125.297 121.627 3.670 RESID 403 (L): HA 4.416 4.416 4.519 -0.103 RESID 403 (L): C 177.291 177.291 176.154 1.137 RESID 403 (L): CA 55.240 55.240 54.403 0.837 RESID 403 (L): CB 42.533 42.533 42.716 -0.183 RESID 403 (L): H 8.549 8.549 8.306 0.243 RESID 404 (V): N 121.507 121.507 120.154 1.353 RESID 404 (V): HA 4.133 4.133 4.231 -0.098 RESID 404 (V): C 176.497 176.497 175.389 1.108 RESID 404 (V): CA 62.923 62.923 62.186 0.737 RESID 404 (V): CB 32.845 32.845 32.175 0.670 RESID 404 (V): H 8.245 8.245 8.581 -0.336 RESID 405 (S): N 118.255 118.255 116.503 1.752 RESID 405 (S): HA 4.461 4.461 4.415 0.046 RESID 405 (S): C 175.239 175.239 174.844 0.395 RESID 405 (S): CA 58.912 58.912 58.112 0.799 RESID 405 (S): CB 63.797 63.797 63.612 0.185 RESID 405 (S): H 8.364 8.364 7.775 0.589 RESID 406 (E): N 122.679 122.679 125.370 -2.691 RESID 406 (E): HA 4.337 4.337 4.304 0.033 RESID 406 (E): C 176.278 176.278 177.021 -0.743 RESID 406 (E): CA 56.211 56.211 56.802 -0.591 RESID 406 (E): CB 30.577 30.577 29.876 0.701 RESID 406 (E): H 8.373 8.373 8.659 -0.286 RESID 407 (M): N 122.781 122.781 115.100 7.681 RESID 407 (M): C 176.304 176.304 174.648 1.656 RESID 407 (M): CA 56.496 56.496 56.392 0.103 RESID 407 (M): CB 32.794 32.794 32.409 0.385 RESID 407 (M): H 8.413 8.413 7.825 0.588 RESID 408 (E): N 123.670 123.670 119.968 3.702 RESID 408 (E): C 175.311 175.311 175.913 -0.602 RESID 408 (E): CA 56.228 56.228 56.157 0.071 RESID 408 (E): CB 33.082 33.082 30.309 2.773 RESID 408 (E): H 8.323 8.323 8.333 -0.010 RESID 409 (E): N 122.724 122.724 122.579 0.145 RESID 409 (E): HA 4.155 4.155 4.126 0.029 RESID 409 (E): C 177.262 177.262 175.832 1.430 RESID 409 (E): CA 56.593 56.593 56.780 -0.187 RESID 409 (E): CB 30.282 30.282 30.112 0.170 RESID 409 (E): H 8.471 8.471 8.804 -0.333 RESID 410 (L): N 121.404 121.404 120.828 0.576 RESID 410 (L): HA 4.249 4.249 4.659 -0.410 RESID 410 (L): C 177.925 177.925 176.311 1.614 RESID 410 (L): CA 56.119 56.119 54.826 1.293 RESID 410 (L): CB 42.249 42.249 43.120 -0.871 RESID 410 (L): H 8.100 8.100 8.088 0.012 RESID 411 (K): N 119.826 119.826 117.664 2.162 RESID 411 (K): HA 4.227 4.227 3.865 0.362 RESID 411 (K): C 176.632 176.632 176.305 0.327 RESID 411 (K): CA 56.971 56.971 57.364 -0.393 RESID 411 (K): CB 32.728 32.728 30.709 2.019 RESID 411 (K): H 7.962 7.962 8.783 -0.821 RESID 412 (A): N 122.563 122.563 120.639 1.924 RESID 412 (A): HA 4.310 4.310 4.184 0.126 RESID 412 (A): C 177.179 177.179 176.891 0.288 RESID 412 (A): CA 52.622 52.622 54.062 -1.440 RESID 412 (A): CB 19.242 19.242 20.020 -0.778 RESID 412 (A): H 7.977 7.977 8.299 -0.322 RESID 413 (N): N 118.010 118.010 114.389 3.621 RESID 413 (N): HA 4.977 4.977 4.971 0.006 RESID 413 (N): C 173.661 173.661 173.246 0.415 RESID 413 (N): CA 51.441 51.441 50.668 0.773 RESID 413 (N): CB 39.319 39.319 40.897 -1.578 RESID 413 (N): H 8.158 8.158 8.153 0.005 RESID 414 (P): HA 4.463 4.463 4.425 0.038 RESID 414 (P): C 177.000 177.000 176.279 0.721 RESID 414 (P): CA 63.826 63.826 64.282 -0.456 RESID 414 (P): CB 32.296 32.296 32.208 0.088 RESID 415 (N): N 117.466 117.466 115.501 1.965 RESID 415 (N): HA 4.766 4.766 4.797 -0.031 RESID 415 (N): C 174.947 174.947 175.443 -0.496 RESID 415 (N): CA 53.594 53.594 52.909 0.685 RESID 415 (N): CB 38.968 38.968 40.483 -1.515 RESID 415 (N): H 8.493 8.493 8.439 0.054 RESID 416 (R): N 121.674 121.674 117.442 4.232 RESID 416 (R): C 176.283 176.283 175.698 0.585 RESID 416 (R): H 8.380 8.380 8.872 -0.492 RESID 417 (R): CA 56.858 56.858 57.325 -0.467 RESID 418 (A): N 121.563 121.563 120.747 0.816 RESID 418 (A): HA 5.141 5.141 4.633 0.508 RESID 418 (A): C 176.129 176.129 175.760 0.369 RESID 418 (A): CA 52.411 52.411 51.347 1.064 RESID 418 (A): CB 20.792 20.792 19.178 1.614 RESID 418 (A): H 7.802 7.802 8.429 -0.627 RESID 419 (V): N 112.963 112.963 111.333 1.630 RESID 419 (V): HA 4.578 4.578 4.649 -0.071 RESID 419 (V): C 174.798 174.798 173.989 0.809 RESID 419 (V): CA 59.040 59.040 58.897 0.144 RESID 419 (V): CB 36.746 36.746 35.128 1.618 RESID 419 (V): H 8.094 8.094 7.002 1.092 RESID 420 (G): N 108.327 108.327 105.961 2.366 RESID 420 (G): C 172.607 172.607 171.875 0.732 RESID 420 (G): CA 47.293 47.293 43.730 3.563 RESID 420 (G): H 6.735 6.735 8.401 -1.666 RESID 421 (T): N 115.084 115.084 116.072 -0.988 RESID 421 (T): HA 5.538 5.538 5.317 0.221 RESID 421 (T): C 173.094 173.094 174.500 -1.406 RESID 421 (T): CA 60.284 60.284 61.234 -0.950 RESID 421 (T): CB 72.626 72.626 72.152 0.474 RESID 421 (T): H 8.493 8.493 7.961 0.532 RESID 422 (V): N 123.561 123.561 124.931 -1.370 RESID 422 (V): HA 4.289 4.289 4.076 0.213 RESID 422 (V): C 176.668 176.668 176.719 -0.051 RESID 422 (V): CA 62.373 62.373 63.326 -0.953 RESID 422 (V): CB 32.604 32.604 32.022 0.582 RESID 422 (V): H 8.909 8.909 8.729 0.180 RESID 423 (I): N 129.529 129.529 124.251 5.278 RESID 423 (I): HA 4.191 4.191 4.270 -0.079 RESID 423 (I): C 175.489 175.489 176.306 -0.817 RESID 423 (I): CA 62.701 62.701 62.247 0.454 RESID 423 (I): CB 38.543 38.543 38.550 -0.007 RESID 423 (I): H 9.484 9.484 8.821 0.663 RESID 424 (E): N 115.134 115.134 117.868 -2.734 RESID 424 (E): HA 4.577 4.577 4.611 -0.034 RESID 424 (E): C 172.808 172.808 173.844 -1.036 RESID 424 (E): CA 55.145 55.145 55.410 -0.265 RESID 424 (E): CB 32.739 32.739 33.236 -0.497 RESID 424 (E): H 7.507 7.507 8.034 -0.527 RESID 425 (A): N 123.872 123.872 124.181 -0.309 RESID 425 (A): HA 5.054 5.054 4.914 0.140 RESID 425 (A): C 174.981 174.981 175.766 -0.785 RESID 425 (A): CA 52.580 52.580 51.057 1.523 RESID 425 (A): CB 23.205 23.205 22.350 0.855 RESID 425 (A): H 8.786 8.786 8.281 0.505 RESID 426 (K): N 116.507 116.507 120.907 -4.400 RESID 426 (K): HA 4.642 4.642 4.626 0.016 RESID 426 (K): C 172.964 172.964 173.920 -0.956 RESID 426 (K): CA 55.610 55.610 55.450 0.160 RESID 426 (K): CB 35.341 35.341 34.472 0.869 RESID 426 (K): H 8.811 8.811 8.757 0.054 RESID 427 (L): N 121.403 121.403 117.729 3.674 RESID 427 (L): HA 4.336 4.336 4.672 -0.336 RESID 427 (L): C 175.174 175.174 175.582 -0.408 RESID 427 (L): CA 54.409 54.409 54.457 -0.048 RESID 427 (L): CB 42.304 42.304 42.747 -0.443 RESID 427 (L): H 8.679 8.679 8.301 0.378 RESID 428 (D): N 129.184 129.184 121.440 7.744 RESID 428 (D): HA 4.869 4.869 4.862 0.007 RESID 428 (D): C 176.706 176.706 176.270 0.436 RESID 428 (D): CA 53.081 53.081 52.519 0.562 RESID 428 (D): CB 44.915 44.915 44.330 0.585 RESID 428 (D): H 7.866 7.866 8.253 -0.387 RESID 429 (K): N 128.220 128.220 124.414 3.806 RESID 429 (K): HA 3.934 3.934 4.196 -0.262 RESID 429 (K): C 177.139 177.139 176.887 0.252 RESID 429 (K): CA 59.722 59.722 57.843 1.879 RESID 429 (K): CB 32.136 32.136 31.711 0.425 RESID 429 (K): H 9.075 9.075 8.711 0.363 RESID 430 (G): N 106.130 106.130 108.582 -2.452 RESID 430 (G): C 175.537 175.537 175.384 0.153 RESID 430 (G): CA 45.719 45.719 45.469 0.250 RESID 430 (G): H 8.404 8.404 8.357 0.047 RESID 431 (R): N 118.497 118.497 119.853 -1.356 RESID 431 (R): HA 4.473 4.473 4.488 -0.015 RESID 431 (R): C 176.815 176.815 176.405 0.410 RESID 431 (R): CA 56.791 56.791 56.586 0.205 RESID 431 (R): CB 32.896 32.896 31.593 1.302 RESID 431 (R): H 8.565 8.565 9.224 -0.659 RESID 432 (G): N 110.434 110.434 106.163 4.271 RESID 432 (G): C 171.330 171.330 171.723 -0.393 RESID 432 (G): CA 44.341 44.341 44.734 -0.393 RESID 432 (G): H 8.430 8.430 7.401 1.029 RESID 433 (P): HA 4.473 4.473 4.623 -0.150 RESID 433 (P): C 176.837 176.837 175.528 1.309 RESID 433 (P): CA 64.075 64.075 63.004 1.071 RESID 433 (P): CB 32.588 32.588 31.194 1.394 RESID 434 (V): N 125.536 125.536 119.378 6.158 RESID 434 (V): HA 4.847 4.847 5.342 -0.495 RESID 434 (V): C 174.210 174.210 173.904 0.306 RESID 434 (V): CA 60.942 60.942 58.812 2.130 RESID 434 (V): CB 35.629 35.629 35.136 0.493 RESID 434 (V): H 9.393 9.393 7.981 1.412 RESID 435 (A): N 122.274 122.274 127.061 -4.787 RESID 435 (A): HA 5.141 5.141 4.974 0.167 RESID 435 (A): C 175.185 175.185 176.038 -0.853 RESID 435 (A): CA 50.583 50.583 51.129 -0.546 RESID 435 (A): CB 23.358 23.358 21.569 1.789 RESID 435 (A): H 7.862 7.862 8.445 -0.583 RESID 436 (T): N 120.389 120.389 123.032 -2.643 RESID 436 (T): HA 5.075 5.075 4.941 0.134 RESID 436 (T): C 173.384 173.384 174.054 -0.670 RESID 436 (T): CA 62.266 62.266 62.484 -0.219 RESID 436 (T): CB 68.601 68.601 68.975 -0.374 RESID 436 (T): H 9.300 9.300 8.809 0.491 RESID 437 (L): N 129.246 129.246 123.999 5.247 RESID 437 (L): HA 4.963 4.963 5.007 -0.044 RESID 437 (L): C 174.427 174.427 174.128 0.299 RESID 437 (L): CA 53.254 53.254 53.018 0.236 RESID 437 (L): CB 43.704 43.704 44.869 -1.165 RESID 437 (L): H 9.741 9.741 9.233 0.508 RESID 438 (L): N 121.565 121.565 121.864 -0.299 RESID 438 (L): HA 4.498 4.498 5.085 -0.587 RESID 438 (L): C 176.449 176.449 175.358 1.091 RESID 438 (L): CA 53.668 53.668 53.458 0.210 RESID 438 (L): CB 44.206 44.206 43.520 0.687 RESID 438 (L): H 9.071 9.071 8.431 0.640 RESID 439 (V): N 129.389 129.389 126.544 2.845 RESID 439 (V): HA 3.884 3.884 4.380 -0.496 RESID 439 (V): C 176.014 176.014 174.848 1.166 RESID 439 (V): CA 64.536 64.536 63.054 1.482 RESID 439 (V): CB 31.478 31.478 33.407 -1.929 RESID 439 (V): H 8.876 8.876 8.094 0.782 RESID 440 (Q): N 127.140 127.140 126.609 0.531 RESID 440 (Q): HA 4.563 4.563 4.405 0.158 RESID 440 (Q): C 175.808 175.808 175.925 -0.117 RESID 440 (Q): CA 56.943 56.943 56.893 0.050 RESID 440 (Q): CB 30.785 30.785 29.585 1.200 RESID 440 (Q): H 9.668 9.668 8.748 0.919 RESID 441 (A): N 121.269 121.269 120.246 1.023 RESID 441 (A): HA 4.457 4.457 4.297 0.160 RESID 441 (A): C 175.327 175.327 177.918 -2.591 RESID 441 (A): CA 52.156 52.156 53.547 -1.391 RESID 441 (A): CB 22.033 22.033 18.886 3.147 RESID 441 (A): H 7.953 7.953 8.181 -0.228 RESID 442 (G): N 107.036 107.036 104.670 2.366 RESID 442 (G): C 171.699 171.699 172.953 -1.254 RESID 442 (G): CA 44.880 44.880 45.419 -0.538 RESID 442 (G): H 8.432 8.432 7.982 0.450 RESID 443 (T): N 110.749 110.749 115.901 -5.152 RESID 443 (T): HA 5.415 5.415 4.639 0.776 RESID 443 (T): C 173.088 173.088 173.015 0.073 RESID 443 (T): CA 61.276 61.276 61.906 -0.630 RESID 443 (T): CB 72.206 72.206 72.135 0.072 RESID 443 (T): H 7.749 7.749 7.895 -0.146 RESID 444 (L): N 130.790 130.790 126.197 4.593 RESID 444 (L): HA 4.547 4.547 4.690 -0.143 RESID 444 (L): C 174.350 174.350 174.652 -0.302 RESID 444 (L): CA 53.849 53.849 53.966 -0.117 RESID 444 (L): CB 46.043 46.043 44.200 1.843 RESID 444 (L): H 9.181 9.181 9.076 0.105 RESID 445 (K): N 125.446 125.446 125.589 -0.143 RESID 445 (K): HA 5.111 5.111 5.017 0.094 RESID 445 (K): C 176.354 176.354 175.799 0.555 RESID 445 (K): CA 55.145 55.145 54.082 1.063 RESID 445 (K): CB 35.861 35.861 36.775 -0.914 RESID 445 (K): H 9.093 9.093 8.384 0.709 RESID 446 (V): N 119.855 119.855 120.375 -0.520 RESID 446 (V): HA 3.399 3.399 3.848 -0.449 RESID 446 (V): C 176.855 176.855 175.544 1.311 RESID 446 (V): CA 65.721 65.721 63.540 2.181 RESID 446 (V): CB 31.829 31.829 31.711 0.118 RESID 446 (V): H 7.610 7.610 8.512 -0.902 RESID 447 (G): N 116.956 116.956 112.965 3.991 RESID 447 (G): C 174.492 174.492 173.680 0.812 RESID 447 (G): CA 44.692 44.692 44.934 -0.242 RESID 447 (G): H 9.215 9.215 8.968 0.247 RESID 448 (D): N 123.061 123.061 122.127 0.934 RESID 448 (D): HA 4.990 4.990 5.052 -0.062 RESID 448 (D): C 174.800 174.800 174.105 0.695 RESID 448 (D): CA 53.729 53.729 52.477 1.252 RESID 448 (D): CB 40.529 40.529 42.660 -2.131 RESID 448 (D): H 8.114 8.114 7.455 0.659 RESID 449 (P): HA 5.053 5.053 5.189 -0.136 RESID 449 (P): C 175.965 175.965 175.572 0.393 RESID 449 (P): CA 62.189 62.189 62.206 -0.017 RESID 449 (P): CB 31.562 31.562 32.034 -0.472 RESID 450 (I): N 119.436 119.436 118.746 0.690 RESID 450 (I): HA 5.297 5.297 4.511 0.786 RESID 450 (I): C 173.654 173.654 174.148 -0.494 RESID 450 (I): CA 59.550 59.550 58.966 0.584 RESID 450 (I): CB 43.329 43.329 42.186 1.143 RESID 450 (I): H 8.655 8.655 8.862 -0.207 RESID 451 (V): N 124.081 124.081 123.573 0.508 RESID 451 (V): HA 4.667 4.667 5.189 -0.522 RESID 451 (V): C 175.310 175.310 173.975 1.335 RESID 451 (V): CA 61.888 61.888 59.671 2.217 RESID 451 (V): CB 34.196 34.196 34.814 -0.618 RESID 451 (V): H 8.634 8.634 8.461 0.173 RESID 452 (V): N 124.711 124.711 129.053 -4.342 RESID 452 (V): HA 4.892 4.892 4.740 0.152 RESID 452 (V): C 174.357 174.357 176.290 -1.933 RESID 452 (V): CA 59.552 59.552 60.740 -1.188 RESID 452 (V): CB 33.000 33.000 31.457 1.543 RESID 452 (V): H 8.188 8.188 9.191 -1.003 RESID 453 (G): N 115.346 115.346 119.432 -4.086 RESID 453 (G): C 175.882 175.882 174.488 1.394 RESID 453 (G): CA 47.190 47.190 47.223 -0.033 RESID 453 (G): H 8.624 8.624 9.274 -0.650 RESID 454 (T): N 118.350 118.350 117.686 0.664 RESID 454 (T): HA 4.542 4.542 4.523 0.019 RESID 454 (T): C 174.449 174.449 174.574 -0.125 RESID 454 (T): CA 61.494 61.494 62.243 -0.749 RESID 454 (T): CB 69.003 69.003 70.523 -1.520 RESID 454 (T): H 9.178 9.178 8.169 1.009 RESID 455 (T): N 118.515 118.515 121.073 -2.558 RESID 455 (T): HA 5.069 5.069 4.695 0.374 RESID 455 (T): C 172.905 172.905 172.830 0.075 RESID 455 (T): CA 60.249 60.249 61.777 -1.528 RESID 455 (T): CB 70.321 70.321 70.530 -0.209 RESID 455 (T): H 8.861 8.861 8.088 0.773 RESID 456 (Y): N 118.020 118.020 122.549 -4.529 RESID 456 (Y): HA 5.469 5.469 5.760 -0.291 RESID 456 (Y): C 173.540 173.540 174.674 -1.134 RESID 456 (Y): CA 56.060 56.060 55.076 0.984 RESID 456 (Y): CB 40.429 40.429 41.285 -0.856 RESID 456 (Y): H 8.963 8.963 8.329 0.634 RESID 457 (G): N 105.066 105.066 109.055 -3.989 RESID 457 (G): C 171.432 171.432 171.767 -0.335 RESID 457 (G): CA 45.962 45.962 45.053 0.909 RESID 457 (G): H 8.628 8.628 9.320 -0.692 RESID 458 (R): N 122.757 122.757 119.518 3.239 RESID 458 (R): HA 5.177 5.177 5.179 -0.002 RESID 458 (R): C 175.536 175.536 174.873 0.663 RESID 458 (R): CA 54.985 54.985 54.427 0.558 RESID 458 (R): CB 32.991 32.991 34.430 -1.439 RESID 458 (R): H 7.718 7.718 8.023 -0.305 RESID 459 (V): N 122.971 122.971 125.881 -2.910 RESID 459 (V): HA 3.794 3.794 4.358 -0.564 RESID 459 (V): C 177.039 177.039 176.281 0.758 RESID 459 (V): CA 64.846 64.846 63.434 1.412 RESID 459 (V): CB 31.687 31.687 30.676 1.011 RESID 459 (V): H 8.537 8.537 8.918 -0.381 RESID 460 (R): N 132.495 132.495 131.004 1.491 RESID 460 (R): HA 4.406 4.406 4.455 -0.049 RESID 460 (R): C 175.346 175.346 175.687 -0.341 RESID 460 (R): CA 57.357 57.357 56.919 0.438 RESID 460 (R): CB 30.860 30.860 31.448 -0.588 RESID 460 (R): H 8.795 8.795 8.965 -0.170 RESID 461 (A): N 119.625 119.625 120.763 -1.138 RESID 461 (A): HA 4.442 4.442 4.487 -0.045 RESID 461 (A): C 174.955 174.955 175.476 -0.521 RESID 461 (A): CA 51.575 51.575 50.906 0.670 RESID 461 (A): CB 21.596 21.596 21.880 -0.284 RESID 461 (A): H 7.486 7.486 8.144 -0.658 RESID 462 (M): N 118.846 118.846 122.711 -3.865 RESID 462 (M): HA 5.278 5.278 4.767 0.511 RESID 462 (M): C 174.393 174.393 174.335 0.058 RESID 462 (M): CA 55.208 55.208 54.034 1.174 RESID 462 (M): CB 37.847 37.847 35.140 2.707 RESID 462 (M): H 8.608 8.608 8.335 0.273 RESID 463 (V): N 121.950 121.950 127.104 -5.154 RESID 463 (V): HA 4.975 4.975 5.099 -0.124 RESID 463 (V): C 175.852 175.852 175.308 0.544 RESID 463 (V): CA 60.262 60.262 59.029 1.233 RESID 463 (V): CB 35.492 35.492 35.253 0.239 RESID 463 (V): H 8.768 8.768 9.111 -0.343 RESID 464 (N): N 123.438 123.438 121.675 1.763 RESID 464 (N): HA 5.032 5.032 4.924 0.108 RESID 464 (N): C 176.659 176.659 174.842 1.817 RESID 464 (N): CA 51.436 51.436 51.439 -0.003 RESID 464 (N): CB 39.095 39.095 40.042 -0.947 RESID 464 (N): H 8.765 8.765 8.650 0.115 RESID 465 (D): N 117.873 117.873 117.841 0.032 RESID 465 (D): HA 4.395 4.395 4.481 -0.086 RESID 465 (D): C 177.198 177.198 177.122 0.076 RESID 465 (D): CA 56.335 56.335 56.621 -0.286 RESID 465 (D): CB 39.901 39.901 40.950 -1.049 RESID 465 (D): H 9.043 9.043 8.307 0.736 RESID 466 (S): N 114.151 114.151 113.520 0.631 RESID 466 (S): HA 4.703 4.703 4.491 0.212 RESID 466 (S): C 174.942 174.942 175.613 -0.671 RESID 466 (S): CA 58.281 58.281 59.322 -1.042 RESID 466 (S): CB 63.943 63.943 63.677 0.266 RESID 466 (S): H 7.811 7.811 8.407 -0.596 RESID 467 (G): N 109.342 109.342 109.659 -0.317 RESID 467 (G): C 174.075 174.075 173.991 0.084 RESID 467 (G): CA 45.700 45.700 44.996 0.704 RESID 467 (G): H 8.317 8.317 8.407 -0.090 RESID 468 (R): N 120.971 120.971 120.810 0.161 RESID 468 (R): HA 4.461 4.461 4.481 -0.020 RESID 468 (R): C 175.624 175.624 175.271 0.353 RESID 468 (R): CA 55.003 55.003 54.604 0.399 RESID 468 (R): CB 31.231 31.231 31.111 0.120 RESID 468 (R): H 7.861 7.861 8.600 -0.739 RESID 469 (R): N 123.800 123.800 125.961 -2.161 RESID 469 (R): HA 4.861 4.861 5.005 -0.144 RESID 469 (R): C 177.027 177.027 175.311 1.716 RESID 469 (R): CA 56.566 56.566 54.894 1.672 RESID 469 (R): CB 30.274 30.274 30.934 -0.660 RESID 469 (R): H 8.631 8.631 8.481 0.150 RESID 470 (V): N 117.176 117.176 123.861 -6.685 RESID 470 (V): HA 4.772 4.772 4.812 -0.040 RESID 470 (V): C 175.117 175.117 174.304 0.813 RESID 470 (V): CA 59.521 59.521 59.493 0.028 RESID 470 (V): CB 35.763 35.763 35.069 0.694 RESID 470 (V): H 8.283 8.283 8.912 -0.629 RESID 471 (K): N 118.230 118.230 115.497 2.733 RESID 471 (K): HA 4.541 4.541 4.457 0.084 RESID 471 (K): C 176.123 176.123 175.531 0.592 RESID 471 (K): CA 56.730 56.730 56.932 -0.202 RESID 471 (K): CB 34.015 34.015 33.854 0.161 RESID 471 (K): H 8.757 8.757 8.497 0.260 RESID 472 (E): N 115.807 115.807 119.361 -3.554 RESID 472 (E): HA 5.285 5.285 4.897 0.388 RESID 472 (E): C 173.673 173.673 174.448 -0.775 RESID 472 (E): CA 54.554 54.554 55.720 -1.166 RESID 472 (E): CB 33.394 33.394 32.620 0.774 RESID 472 (E): H 7.447 7.447 7.781 -0.334 RESID 473 (A): N 123.402 123.402 127.757 -4.355 RESID 473 (A): HA 4.752 4.752 4.762 -0.010 RESID 473 (A): C 175.198 175.198 175.103 0.095 RESID 473 (A): CA 52.284 52.284 51.016 1.268 RESID 473 (A): CB 23.482 23.482 23.302 0.180 RESID 473 (A): H 9.133 9.133 8.962 0.171 RESID 474 (G): N 111.104 111.104 107.423 3.681 RESID 474 (G): C 170.713 170.713 172.234 -1.521 RESID 474 (G): CA 43.689 43.689 42.141 1.548 RESID 474 (G): H 7.946 7.946 8.579 -0.633 RESID 475 (P): HA 4.311 4.311 4.676 -0.365 RESID 475 (P): C 177.714 177.714 176.889 0.825 RESID 475 (P): CA 63.737 63.737 62.807 0.930 RESID 475 (P): CB 32.731 32.731 32.305 0.426 RESID 476 (S): N 112.937 112.937 110.858 2.079 RESID 476 (S): HA 4.112 4.112 4.068 0.044 RESID 476 (S): C 173.248 173.248 173.361 -0.113 RESID 476 (S): CA 60.499 60.499 59.926 0.573 RESID 476 (S): CB 62.436 62.436 61.649 0.787 RESID 476 (S): H 8.696 8.696 8.673 0.023 RESID 477 (M): N 121.086 121.086 119.842 1.244 RESID 477 (M): HA 4.998 4.998 4.976 0.022 RESID 477 (M): CA 53.511 53.511 52.923 0.588 RESID 477 (M): CB 34.476 34.476 36.031 -1.555 RESID 477 (M): H 8.033 8.033 7.633 0.400 RESID 478 (P): HA 5.390 5.390 5.412 -0.022 RESID 478 (P): C 177.707 177.707 176.369 1.338 RESID 478 (P): CA 62.194 62.194 62.245 -0.051 RESID 478 (P): CB 31.662 31.662 31.448 0.214 RESID 479 (V): N 116.453 116.453 116.293 0.160 RESID 479 (V): HA 4.948 4.948 4.710 0.238 RESID 479 (V): C 173.456 173.456 173.559 -0.103 RESID 479 (V): CA 58.807 58.807 59.310 -0.503 RESID 479 (V): CB 36.283 36.283 35.967 0.316 RESID 479 (V): H 8.824 8.824 8.770 0.054 RESID 480 (E): N 124.770 124.770 122.809 1.961 RESID 480 (E): HA 5.167 5.167 5.375 -0.208 RESID 480 (E): C 177.424 177.424 175.982 1.442 RESID 480 (E): CA 55.139 55.139 54.054 1.085 RESID 480 (E): CB 31.745 31.745 32.439 -0.694 RESID 480 (E): H 9.124 9.124 9.073 0.050 RESID 481 (I): N 120.936 120.936 122.993 -2.057 RESID 481 (I): HA 5.706 5.706 5.340 0.366 RESID 481 (I): C 175.572 175.572 175.192 0.380 RESID 481 (I): CA 58.807 58.807 59.110 -0.303 RESID 481 (I): CB 42.002 42.002 40.692 1.310 RESID 481 (I): H 9.392 9.392 8.610 0.782 RESID 482 (T): N 110.801 110.801 110.645 0.156 RESID 482 (T): HA 4.879 4.879 5.296 -0.417 RESID 482 (T): C 175.338 175.338 174.957 0.381 RESID 482 (T): CA 59.659 59.659 59.897 -0.238 RESID 482 (T): CB 71.259 71.259 72.477 -1.218 RESID 482 (T): H 7.750 7.750 7.941 -0.191 RESID 483 (G): N 107.028 107.028 109.260 -2.232 RESID 483 (G): C 175.915 175.915 174.432 1.483 RESID 483 (G): CA 44.838 44.838 46.070 -1.232 RESID 483 (G): H 9.118 9.118 8.703 0.415 RESID 484 (L): N 119.085 119.085 121.282 -2.197 RESID 484 (L): HA 4.438 4.438 4.200 0.238 RESID 484 (L): C 177.210 177.210 176.508 0.702 RESID 484 (L): CA 54.843 54.843 55.474 -0.631 RESID 484 (L): CB 42.905 42.905 42.254 0.651 RESID 484 (L): H 7.635 7.635 8.249 -0.614 RESID 485 (H): N 117.566 117.566 115.056 2.510 RESID 485 (H): HA 4.206 4.206 4.304 -0.098 RESID 485 (H): C 173.625 173.625 173.580 0.045 RESID 485 (H): CA 58.759 58.759 56.910 1.849 RESID 485 (H): CB 28.844 28.844 29.499 -0.655 RESID 485 (H): H 8.685 8.685 8.086 0.599 RESID 486 (D): N 115.776 115.776 116.650 -0.874 RESID 486 (D): HA 4.821 4.821 4.685 0.136 RESID 486 (D): C 172.539 172.539 173.745 -1.206 RESID 486 (D): CA 51.249 51.249 52.737 -1.488 RESID 486 (D): CB 44.172 44.172 43.241 0.931 RESID 486 (D): H 7.558 7.558 7.835 -0.277 RESID 487 (V): N 119.107 119.107 120.299 -1.192 RESID 487 (V): HA 3.923 3.923 4.462 -0.539 RESID 487 (V): C 175.504 175.504 174.285 1.219 RESID 487 (V): CA 61.101 61.101 58.430 2.671 RESID 487 (V): CB 32.566 32.566 33.087 -0.521 RESID 487 (V): H 8.694 8.694 8.328 0.366 RESID 488 (P): HA 4.848 4.848 4.685 0.163 RESID 488 (P): C 172.542 172.542 175.415 -2.873 RESID 488 (P): CA 62.379 62.379 62.188 0.191 RESID 488 (P): CB 32.218 32.218 32.639 -0.421 RESID 489 (Q): N 115.692 115.692 118.898 -3.206 RESID 489 (Q): HA 4.471 4.471 4.528 -0.057 RESID 489 (Q): C 175.929 175.929 175.569 0.360 RESID 489 (Q): CA 54.200 54.200 54.318 -0.118 RESID 489 (Q): CB 31.296 31.296 31.258 0.038 RESID 489 (Q): H 8.688 8.688 8.317 0.371 RESID 490 (A): N 124.403 124.403 127.512 -3.109 RESID 490 (A): HA 3.654 3.654 4.185 -0.531 RESID 490 (A): C 178.604 178.604 177.644 0.960 RESID 490 (A): CA 53.976 53.976 52.831 1.145 RESID 490 (A): CB 17.894 17.894 18.680 -0.786 RESID 490 (A): H 8.660 8.660 8.649 0.011 RESID 491 (G): N 112.651 112.651 113.606 -0.955 RESID 491 (G): C 174.870 174.870 174.306 0.564 RESID 491 (G): CA 44.979 44.979 44.700 0.279 RESID 491 (G): H 9.116 9.116 8.676 0.440 RESID 492 (D): N 121.686 121.686 120.867 0.819 RESID 492 (D): HA 4.602 4.602 4.816 -0.214 RESID 492 (D): C 175.548 175.548 175.115 0.433 RESID 492 (D): CA 55.636 55.636 54.151 1.485 RESID 492 (D): CB 41.879 41.879 42.246 -0.367 RESID 492 (D): H 8.171 8.171 7.805 0.366 RESID 493 (R): N 119.848 119.848 118.659 1.189 RESID 493 (R): HA 5.116 5.116 5.242 -0.126 RESID 493 (R): C 176.668 176.668 175.023 1.645 RESID 493 (R): CA 54.893 54.893 54.357 0.536 RESID 493 (R): CB 31.540 31.540 31.574 -0.034 RESID 493 (R): H 8.863 8.863 8.381 0.482 RESID 494 (F): N 119.514 119.514 119.774 -0.260 RESID 494 (F): HA 6.168 6.168 5.763 0.405 RESID 494 (F): C 173.470 173.470 173.386 0.084 RESID 494 (F): CA 54.772 54.772 55.106 -0.334 RESID 494 (F): CB 45.207 45.207 42.929 2.277 RESID 494 (F): H 8.565 8.565 8.821 -0.256 RESID 495 (M): N 118.693 118.693 121.766 -3.073 RESID 495 (M): HA 5.158 5.158 4.926 0.232 RESID 495 (M): C 174.326 174.326 174.250 0.076 RESID 495 (M): CA 55.320 55.320 54.181 1.139 RESID 495 (M): CB 37.170 37.170 36.282 0.888 RESID 495 (M): H 8.951 8.951 9.291 -0.340 RESID 496 (V): N 123.902 123.902 128.653 -4.751 RESID 496 (V): HA 4.869 4.869 4.102 0.767 RESID 496 (V): C 175.617 175.617 175.235 0.382 RESID 496 (V): CA 62.391 62.391 62.677 -0.286 RESID 496 (V): CB 33.351 33.351 31.445 1.906 RESID 496 (V): H 8.244 8.244 8.770 -0.526 RESID 497 (F): N 126.640 126.640 125.994 0.646 RESID 497 (F): HA 4.857 4.857 4.897 -0.040 RESID 497 (F): C 174.282 174.282 175.200 -0.918 RESID 497 (F): CA 57.527 57.527 55.728 1.799 RESID 497 (F): CB 42.877 42.877 41.449 1.428 RESID 497 (F): H 8.247 8.247 7.393 0.854 RESID 498 (E): N 120.485 120.485 120.433 0.052 RESID 498 (E): HA 4.274 4.274 3.842 0.432 RESID 498 (E): C 175.443 175.443 177.573 -2.130 RESID 498 (E): CA 57.167 57.167 58.403 -1.236 RESID 498 (E): CB 29.824 29.824 29.371 0.453 RESID 498 (E): H 8.665 8.665 8.816 -0.151 RESID 499 (D): N 119.698 119.698 118.282 1.416 RESID 499 (D): HA 4.706 4.706 4.470 0.236 RESID 499 (D): CA 53.597 53.597 56.982 -3.385 RESID 499 (D): CB 42.242 42.242 39.872 2.370 RESID 499 (D): H 8.157 8.157 8.398 -0.241 RESID 500 (E): N 123.477 123.477 119.305 4.172 RESID 500 (E): HA 4.172 4.172 3.867 0.305 RESID 500 (E): C 177.182 177.182 178.521 -1.339 RESID 500 (E): CA 58.131 58.131 59.215 -1.084 RESID 500 (E): CB 29.985 29.985 29.358 0.628 RESID 500 (E): H 8.880 8.880 8.540 0.340 RESID 501 (K): N 121.327 121.327 119.884 1.443 RESID 501 (K): HA 4.785 4.785 4.091 0.694 RESID 501 (K): C 177.994 177.994 179.197 -1.203 RESID 501 (K): CA 58.206 58.206 59.105 -0.899 RESID 501 (K): CB 32.096 32.096 31.637 0.459 RESID 501 (K): H 8.424 8.424 8.585 -0.161 RESID 502 (K): N 120.707 120.707 119.346 1.361 RESID 502 (K): HA 4.171 4.171 4.114 0.057 RESID 502 (K): C 177.100 177.100 178.883 -1.783 RESID 502 (K): CA 57.241 57.241 59.088 -1.847 RESID 502 (K): CB 32.595 32.595 32.208 0.387 RESID 502 (K): H 8.091 8.091 7.953 0.138 RESID 503 (A): N 122.298 122.298 123.063 -0.765 RESID 503 (A): HA 3.924 3.924 3.940 -0.016 RESID 503 (A): C 177.986 177.986 179.062 -1.076 RESID 503 (A): CA 53.771 53.771 55.533 -1.762 RESID 503 (A): CB 18.791 18.791 18.395 0.396 RESID 503 (A): H 7.861 7.861 8.239 -0.378 RESID 504 (R): N 118.387 118.387 118.971 -0.584 RESID 504 (R): HA 3.782 3.782 3.920 -0.138 RESID 504 (R): C 176.796 176.796 178.854 -2.058 RESID 504 (R): CA 57.397 57.397 59.414 -2.017 RESID 504 (R): CB 30.329 30.329 30.275 0.054 RESID 504 (R): H 8.050 8.050 8.449 -0.399 RESID 505 (Q): N 119.977 119.977 117.675 2.302 RESID 505 (Q): HA 4.729 4.729 4.092 0.637 RESID 505 (Q): C 177.193 177.193 178.060 -0.867 RESID 505 (Q): CA 57.228 57.228 58.275 -1.047 RESID 505 (Q): CB 29.115 29.115 28.622 0.493 RESID 505 (Q): H 8.094 8.094 7.697 0.397 RESID 506 (I): N 121.055 121.055 117.366 3.689 RESID 506 (I): HA 4.024 4.024 4.023 0.001 RESID 506 (I): C 177.411 177.411 177.502 -0.091 RESID 506 (I): CA 62.366 62.366 62.618 -0.252 RESID 506 (I): CB 37.954 37.954 38.669 -0.715 RESID 506 (I): H 8.079 8.079 7.670 0.409 RESID 507 (G): N 110.948 110.948 104.965 5.983 RESID 507 (G): C 174.601 174.601 174.721 -0.120 RESID 507 (G): CA 46.128 46.128 45.087 1.041 RESID 507 (G): H 8.412 8.412 8.249 0.163 RESID 508 (E): N 120.252 120.252 117.114 3.138 RESID 508 (E): HA 4.229 4.229 3.684 0.545 RESID 508 (E): C 176.867 176.867 175.451 1.416 RESID 508 (E): CA 57.458 57.458 58.202 -0.744 RESID 508 (E): CB 30.096 30.096 29.229 0.867 RESID 508 (E): H 8.256 8.256 8.627 -0.371 RESID 509 (A): N 124.066 124.066 120.029 4.037 RESID 509 (A): HA 4.323 4.323 4.307 0.016 RESID 509 (A): C 177.758 177.758 178.497 -0.739 RESID 509 (A): CA 53.013 53.013 53.560 -0.547 RESID 509 (A): CB 19.054 19.054 19.482 -0.428 RESID 509 (A): H 8.177 8.177 8.278 -0.101 RESID 510 (R): N 119.208 119.208 117.147 2.061 RESID 510 (R): HA 4.314 4.314 3.966 0.347 RESID 510 (R): C 175.770 175.770 176.182 -0.412 RESID 510 (R): CA 56.569 56.569 58.402 -1.833 RESID 510 (R): CB 30.565 30.565 29.305 1.260 RESID 510 (R): H 8.218 8.218 8.659 -0.441 RESID 511 (A): N 125.888 125.888 121.377 4.511 RESID 511 (A): C 177.589 177.589 175.786 1.803 RESID 511 (A): CA 52.707 52.707 52.846 -0.140 RESID 511 (A): CB 19.244 19.244 20.035 -0.791 RESID 511 (A): H 8.441 8.441 8.265 0.176 RESID 512 (Q): N 119.628 119.628 120.674 -1.046 RESID 512 (Q): HA 4.373 4.373 4.540 -0.167 RESID 512 (Q): C 175.828 175.828 174.244 1.584 RESID 512 (Q): CA 55.972 55.972 55.700 0.272 RESID 512 (Q): CB 29.605 29.605 29.403 0.202 RESID 512 (Q): H 8.376 8.376 8.286 0.090 RESID 513 (R): N 122.345 122.345 122.100 0.245 RESID 513 (R): HA 4.348 4.348 4.529 -0.181 RESID 513 (R): C 175.344 175.344 174.645 0.699 RESID 513 (R): CA 56.302 56.302 56.303 -0.001 RESID 513 (R): CB 30.748 30.748 30.803 -0.056 RESID 513 (R): H 8.314 8.314 8.360 -0.046 N HA C CA CB H RESID 402 (L): -1.520 -0.160 0.249 1.167 -0.414 -0.009 RESID 403 (L): 3.670 -0.103 1.137 0.837 -0.183 0.243 RESID 404 (V): 1.353 -0.098 1.108 0.737 0.670 -0.336 RESID 405 (S): 1.752 0.046 0.395 0.799 0.185 0.589 RESID 406 (E): -2.691 0.033 -0.743 -0.591 0.701 -0.286 RESID 407 (M): 7.681 ----- 1.656 0.103 0.385 0.588 RESID 408 (E): 3.702 ----- -0.602 0.071 2.773 -0.010 RESID 409 (E): 0.145 0.029 1.430 -0.187 0.170 -0.333 RESID 410 (L): 0.576 -0.410 1.614 1.293 -0.871 0.012 RESID 411 (K): 2.162 0.362 0.327 -0.393 2.019 -0.821 RESID 412 (A): 1.924 0.126 0.288 -1.440 -0.778 -0.322 RESID 413 (N): 3.621 0.006 0.415 0.773 -1.578 0.005 RESID 414 (P): ----- 0.038 0.721 -0.456 0.088 ----- RESID 415 (N): 1.965 -0.031 -0.496 0.685 -1.515 0.054 RESID 416 (R): 4.232 ----- 0.585 ----- ----- -0.492 RESID 417 (R): ----- ----- ----- -0.467 ----- ----- RESID 418 (A): 0.816 0.508 0.369 1.064 1.614 -0.627 RESID 419 (V): 1.630 -0.071 0.809 0.144 1.618 1.092 RESID 420 (G): 2.366 ----- 0.732 3.563 ----- -1.666 RESID 421 (T): -0.988 0.221 -1.406 -0.950 0.474 0.532 RESID 422 (V): -1.370 0.213 -0.051 -0.953 0.582 0.180 RESID 423 (I): 5.278 -0.079 -0.817 0.454 -0.007 0.663 RESID 424 (E): -2.734 -0.034 -1.036 -0.265 -0.497 -0.527 RESID 425 (A): -0.309 0.140 -0.785 1.523 0.855 0.505 RESID 426 (K): -4.400 0.016 -0.956 0.160 0.869 0.054 RESID 427 (L): 3.674 -0.336 -0.408 -0.048 -0.443 0.378 RESID 428 (D): 7.744 0.007 0.436 0.562 0.585 -0.387 RESID 429 (K): 3.806 -0.262 0.252 1.879 0.425 0.363 RESID 430 (G): -2.452 ----- 0.153 0.250 ----- 0.047 RESID 431 (R): -1.356 -0.015 0.410 0.205 1.302 -0.659 RESID 432 (G): 4.271 ----- -0.393 -0.393 ----- 1.029 RESID 433 (P): ----- -0.150 1.309 1.071 1.394 ----- RESID 434 (V): 6.158 -0.495 0.306 2.130 0.493 1.412 RESID 435 (A): -4.787 0.167 -0.853 -0.546 1.789 -0.583 RESID 436 (T): -2.643 0.134 -0.670 -0.219 -0.374 0.491 RESID 437 (L): 5.247 -0.044 0.299 0.236 -1.165 0.508 RESID 438 (L): -0.299 -0.587 1.091 0.210 0.687 0.640 RESID 439 (V): 2.845 -0.496 1.166 1.482 -1.929 0.782 RESID 440 (Q): 0.531 0.158 -0.117 0.050 1.200 0.919 RESID 441 (A): 1.023 0.160 -2.591 -1.391 3.147 -0.228 RESID 442 (G): 2.366 ----- -1.254 -0.538 ----- 0.450 RESID 443 (T): -5.152 0.776 0.073 -0.630 0.072 -0.146 RESID 444 (L): 4.593 -0.143 -0.302 -0.117 1.843 0.105 RESID 445 (K): -0.143 0.094 0.555 1.063 -0.914 0.709 RESID 446 (V): -0.520 -0.449 1.311 2.181 0.118 -0.902 RESID 447 (G): 3.991 ----- 0.812 -0.242 ----- 0.247 RESID 448 (D): 0.934 -0.062 0.695 1.252 -2.131 0.659 RESID 449 (P): ----- -0.136 0.393 -0.017 -0.472 ----- RESID 450 (I): 0.690 0.786 -0.494 0.584 1.143 -0.207 RESID 451 (V): 0.508 -0.522 1.335 2.217 -0.618 0.173 RESID 452 (V): -4.342 0.152 -1.933 -1.188 1.543 -1.003 RESID 453 (G): -4.086 ----- 1.394 -0.033 ----- -0.650 RESID 454 (T): 0.664 0.019 -0.125 -0.749 -1.520 1.009 RESID 455 (T): -2.558 0.374 0.075 -1.528 -0.209 0.773 RESID 456 (Y): -4.529 -0.291 -1.134 0.984 -0.856 0.634 RESID 457 (G): -3.989 ----- -0.335 0.909 ----- -0.692 RESID 458 (R): 3.239 -0.002 0.663 0.558 -1.439 -0.305 RESID 459 (V): -2.910 -0.564 0.758 1.412 1.011 -0.381 RESID 460 (R): 1.491 -0.049 -0.341 0.438 -0.588 -0.170 RESID 461 (A): -1.138 -0.045 -0.521 0.670 -0.284 -0.658 RESID 462 (M): -3.865 0.511 0.058 1.174 2.707 0.273 RESID 463 (V): -5.154 -0.124 0.544 1.233 0.239 -0.343 RESID 464 (N): 1.763 0.108 1.817 -0.003 -0.947 0.115 RESID 465 (D): 0.032 -0.086 0.076 -0.286 -1.049 0.736 RESID 466 (S): 0.631 0.212 -0.671 -1.042 0.266 -0.596 RESID 467 (G): -0.317 ----- 0.084 0.704 ----- -0.090 RESID 468 (R): 0.161 -0.020 0.353 0.399 0.120 -0.739 RESID 469 (R): -2.161 -0.144 1.716 1.672 -0.660 0.150 RESID 470 (V): -6.685 -0.040 0.813 0.028 0.694 -0.629 RESID 471 (K): 2.733 0.084 0.592 -0.202 0.161 0.260 RESID 472 (E): -3.554 0.388 -0.775 -1.166 0.774 -0.334 RESID 473 (A): -4.355 -0.010 0.095 1.268 0.180 0.171 RESID 474 (G): 3.681 ----- -1.521 1.548 ----- -0.633 RESID 475 (P): ----- -0.365 0.825 0.930 0.426 ----- RESID 476 (S): 2.079 0.044 -0.113 0.573 0.787 0.023 RESID 477 (M): 1.244 0.022 ----- 0.588 -1.555 0.400 RESID 478 (P): ----- -0.022 1.338 -0.051 0.214 ----- RESID 479 (V): 0.160 0.238 -0.103 -0.503 0.316 0.054 RESID 480 (E): 1.961 -0.208 1.442 1.085 -0.694 0.050 RESID 481 (I): -2.057 0.366 0.380 -0.303 1.310 0.782 RESID 482 (T): 0.156 -0.417 0.381 -0.238 -1.218 -0.191 RESID 483 (G): -2.232 ----- 1.483 -1.232 ----- 0.415 RESID 484 (L): -2.197 0.238 0.702 -0.631 0.651 -0.614 RESID 485 (H): 2.510 -0.098 0.045 1.849 -0.655 0.599 RESID 486 (D): -0.874 0.136 -1.206 -1.488 0.931 -0.277 RESID 487 (V): -1.192 -0.539 1.219 2.671 -0.521 0.366 RESID 488 (P): ----- 0.163 -2.873 0.191 -0.421 ----- RESID 489 (Q): -3.206 -0.057 0.360 -0.118 0.038 0.371 RESID 490 (A): -3.109 -0.531 0.960 1.145 -0.786 0.011 RESID 491 (G): -0.955 ----- 0.564 0.279 ----- 0.440 RESID 492 (D): 0.819 -0.214 0.433 1.485 -0.367 0.366 RESID 493 (R): 1.189 -0.126 1.645 0.536 -0.034 0.482 RESID 494 (F): -0.260 0.405 0.084 -0.334 2.277 -0.256 RESID 495 (M): -3.073 0.232 0.076 1.139 0.888 -0.340 RESID 496 (V): -4.751 0.767 0.382 -0.286 1.906 -0.526 RESID 497 (F): 0.646 -0.040 -0.918 1.799 1.428 0.854 RESID 498 (E): 0.052 0.432 -2.130 -1.236 0.453 -0.151 RESID 499 (D): 1.416 0.236 ----- -3.385 2.370 -0.241 RESID 500 (E): 4.172 0.305 -1.339 -1.084 0.628 0.340 RESID 501 (K): 1.443 0.694 -1.203 -0.899 0.459 -0.161 RESID 502 (K): 1.361 0.057 -1.783 -1.847 0.387 0.138 RESID 503 (A): -0.765 -0.016 -1.076 -1.762 0.396 -0.378 RESID 504 (R): -0.584 -0.138 -2.058 -2.017 0.054 -0.399 RESID 505 (Q): 2.302 0.637 -0.867 -1.047 0.493 0.397 RESID 506 (I): 3.689 0.001 -0.091 -0.252 -0.715 0.409 RESID 507 (G): 5.983 ----- -0.120 1.041 ----- 0.163 RESID 508 (E): 3.138 0.545 1.416 -0.744 0.867 -0.371 RESID 509 (A): 4.037 0.016 -0.739 -0.547 -0.428 -0.101 RESID 510 (R): 2.061 0.347 -0.412 -1.833 1.260 -0.441 RESID 511 (A): 4.511 ----- 1.803 -0.140 -0.791 0.176 RESID 512 (Q): -1.046 -0.167 1.584 0.272 0.202 0.090 RESID 513 (R): 0.245 -0.181 0.699 -0.001 -0.056 -0.046 DATA CS_STAT_INFO N RMS: 3.036 ppm Count: 105 Average Difference: -0.414 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 120 Average Difference: -0.059 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 110 Average Difference: -0.064 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 112 Average Difference: -0.166 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 99 Average Difference: -0.244 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 105 Average Difference: -0.040 +/- 0.526 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 3.859 0.040 RESID 401 (I): C 171.766 171.766 175.972 -4.206 RESID 401 (I): CA 60.690 60.690 61.656 -0.966 RESID 401 (I): CB 38.966 38.966 36.488 2.478 RESID 402 (L): N 126.710 126.710 125.109 1.601 RESID 402 (L): HA 4.481 4.481 4.192 0.289 RESID 402 (L): C 176.274 176.274 176.453 -0.179 RESID 402 (L): CA 55.116 55.116 55.534 -0.418 RESID 402 (L): CB 42.739 42.739 41.299 1.440 RESID 402 (L): H 8.534 8.534 8.357 0.177 RESID 403 (L): N 125.297 125.297 118.894 6.403 RESID 403 (L): HA 4.416 4.416 4.506 -0.090 RESID 403 (L): C 177.291 177.291 177.634 -0.343 RESID 403 (L): CA 55.240 55.240 54.152 1.088 RESID 403 (L): CB 42.533 42.533 40.087 2.446 RESID 403 (L): H 8.549 8.549 7.604 0.945 RESID 404 (V): N 121.507 121.507 116.792 4.715 RESID 404 (V): HA 4.133 4.133 3.552 0.581 RESID 404 (V): C 176.497 176.497 174.769 1.728 RESID 404 (V): CA 62.923 62.923 64.599 -1.676 RESID 404 (V): CB 32.845 32.845 31.259 1.586 RESID 404 (V): H 8.245 8.245 7.767 0.478 RESID 405 (S): N 118.255 118.255 113.448 4.807 RESID 405 (S): HA 4.461 4.461 4.287 0.174 RESID 405 (S): C 175.239 175.239 173.463 1.776 RESID 405 (S): CA 58.912 58.912 58.989 -0.077 RESID 405 (S): CB 63.797 63.797 63.630 0.167 RESID 405 (S): H 8.364 8.364 7.714 0.650 RESID 406 (E): N 122.679 122.679 125.458 -2.779 RESID 406 (E): HA 4.337 4.337 4.333 0.004 RESID 406 (E): C 176.278 176.278 176.148 0.130 RESID 406 (E): CA 56.211 56.211 55.443 0.768 RESID 406 (E): CB 30.577 30.577 30.468 0.109 RESID 406 (E): H 8.373 8.373 8.528 -0.155 RESID 407 (M): N 122.781 122.781 122.216 0.565 RESID 407 (M): C 176.304 176.304 175.217 1.087 RESID 407 (M): CA 56.496 56.496 54.845 1.651 RESID 407 (M): CB 32.794 32.794 32.360 0.434 RESID 407 (M): H 8.413 8.413 8.405 0.008 RESID 408 (E): N 123.670 123.670 125.668 -1.998 RESID 408 (E): C 175.311 175.311 175.661 -0.350 RESID 408 (E): CA 56.228 56.228 56.006 0.222 RESID 408 (E): CB 33.082 33.082 30.397 2.685 RESID 408 (E): H 8.323 8.323 8.296 0.027 RESID 409 (E): N 122.724 122.724 126.093 -3.369 RESID 409 (E): HA 4.155 4.155 4.570 -0.415 RESID 409 (E): C 177.262 177.262 177.025 0.237 RESID 409 (E): CA 56.593 56.593 55.134 1.459 RESID 409 (E): CB 30.282 30.282 30.893 -0.611 RESID 409 (E): H 8.471 8.471 8.826 -0.355 RESID 410 (L): N 121.404 121.404 122.007 -0.603 RESID 410 (L): HA 4.249 4.249 4.542 -0.293 RESID 410 (L): C 177.925 177.925 176.591 1.334 RESID 410 (L): CA 56.119 56.119 55.288 0.831 RESID 410 (L): CB 42.249 42.249 42.921 -0.672 RESID 410 (L): H 8.100 8.100 8.643 -0.543 RESID 411 (K): N 119.826 119.826 117.004 2.822 RESID 411 (K): HA 4.227 4.227 4.554 -0.327 RESID 411 (K): C 176.632 176.632 176.624 0.008 RESID 411 (K): CA 56.971 56.971 55.725 1.246 RESID 411 (K): CB 32.728 32.728 34.068 -1.340 RESID 411 (K): H 7.962 7.962 8.950 -0.988 RESID 412 (A): N 122.563 122.563 123.393 -0.830 RESID 412 (A): HA 4.310 4.310 4.587 -0.277 RESID 412 (A): C 177.179 177.179 175.092 2.087 RESID 412 (A): CA 52.622 52.622 50.895 1.727 RESID 412 (A): CB 19.242 19.242 21.549 -2.307 RESID 412 (A): H 7.977 7.977 8.688 -0.711 RESID 413 (N): N 118.010 118.010 117.510 0.500 RESID 413 (N): HA 4.977 4.977 5.199 -0.222 RESID 413 (N): C 173.661 173.661 173.729 -0.068 RESID 413 (N): CA 51.441 51.441 49.812 1.629 RESID 413 (N): CB 39.319 39.319 40.041 -0.722 RESID 413 (N): H 8.158 8.158 8.590 -0.432 RESID 414 (P): HA 4.463 4.463 4.491 -0.028 RESID 414 (P): C 177.000 177.000 176.000 1.000 RESID 414 (P): CA 63.826 63.826 63.759 0.067 RESID 414 (P): CB 32.296 32.296 32.118 0.178 RESID 415 (N): N 117.466 117.466 118.186 -0.720 RESID 415 (N): HA 4.766 4.766 4.970 -0.204 RESID 415 (N): C 174.947 174.947 175.155 -0.208 RESID 415 (N): CA 53.594 53.594 51.242 2.353 RESID 415 (N): CB 38.968 38.968 39.313 -0.345 RESID 415 (N): H 8.493 8.493 8.539 -0.046 RESID 416 (R): N 121.674 121.674 118.969 2.705 RESID 416 (R): C 176.283 176.283 176.357 -0.074 RESID 416 (R): H 8.380 8.380 8.101 0.279 RESID 417 (R): CA 56.858 56.858 56.160 0.698 RESID 418 (A): N 121.563 121.563 121.573 -0.010 RESID 418 (A): HA 5.141 5.141 4.763 0.378 RESID 418 (A): C 176.129 176.129 175.649 0.480 RESID 418 (A): CA 52.411 52.411 51.661 0.750 RESID 418 (A): CB 20.792 20.792 21.722 -0.930 RESID 418 (A): H 7.802 7.802 8.139 -0.337 RESID 419 (V): N 112.963 112.963 112.778 0.185 RESID 419 (V): HA 4.578 4.578 4.661 -0.083 RESID 419 (V): C 174.798 174.798 173.813 0.985 RESID 419 (V): CA 59.040 59.040 59.199 -0.159 RESID 419 (V): CB 36.746 36.746 34.227 2.519 RESID 419 (V): H 8.094 8.094 7.195 0.899 RESID 420 (G): N 108.327 108.327 106.070 2.257 RESID 420 (G): C 172.607 172.607 172.745 -0.138 RESID 420 (G): CA 47.293 47.293 43.095 4.198 RESID 420 (G): H 6.735 6.735 8.187 -1.452 RESID 421 (T): N 115.084 115.084 115.182 -0.098 RESID 421 (T): HA 5.538 5.538 5.378 0.160 RESID 421 (T): C 173.094 173.094 174.335 -1.241 RESID 421 (T): CA 60.284 60.284 61.218 -0.934 RESID 421 (T): CB 72.626 72.626 71.844 0.782 RESID 421 (T): H 8.493 8.493 7.910 0.583 RESID 422 (V): N 123.561 123.561 125.175 -1.614 RESID 422 (V): HA 4.289 4.289 4.079 0.210 RESID 422 (V): C 176.668 176.668 176.903 -0.235 RESID 422 (V): CA 62.373 62.373 63.088 -0.715 RESID 422 (V): CB 32.604 32.604 31.656 0.948 RESID 422 (V): H 8.909 8.909 8.864 0.045 RESID 423 (I): N 129.529 129.529 124.422 5.107 RESID 423 (I): HA 4.191 4.191 4.393 -0.202 RESID 423 (I): C 175.489 175.489 175.939 -0.450 RESID 423 (I): CA 62.701 62.701 62.639 0.062 RESID 423 (I): CB 38.543 38.543 38.879 -0.336 RESID 423 (I): H 9.484 9.484 8.897 0.587 RESID 424 (E): N 115.134 115.134 117.924 -2.790 RESID 424 (E): HA 4.577 4.577 4.600 -0.023 RESID 424 (E): C 172.808 172.808 174.196 -1.388 RESID 424 (E): CA 55.145 55.145 54.806 0.339 RESID 424 (E): CB 32.739 32.739 33.052 -0.313 RESID 424 (E): H 7.507 7.507 7.967 -0.460 RESID 425 (A): N 123.872 123.872 124.221 -0.349 RESID 425 (A): HA 5.054 5.054 5.066 -0.012 RESID 425 (A): C 174.981 174.981 176.144 -1.163 RESID 425 (A): CA 52.580 52.580 51.317 1.263 RESID 425 (A): CB 23.205 23.205 21.795 1.410 RESID 425 (A): H 8.786 8.786 8.474 0.312 RESID 426 (K): N 116.507 116.507 123.221 -6.714 RESID 426 (K): HA 4.642 4.642 4.673 -0.031 RESID 426 (K): C 172.964 172.964 174.049 -1.085 RESID 426 (K): CA 55.610 55.610 55.392 0.219 RESID 426 (K): CB 35.341 35.341 34.361 0.980 RESID 426 (K): H 8.811 8.811 8.847 -0.036 RESID 427 (L): N 121.403 121.403 118.001 3.402 RESID 427 (L): HA 4.336 4.336 4.532 -0.196 RESID 427 (L): C 175.174 175.174 175.721 -0.547 RESID 427 (L): CA 54.409 54.409 54.799 -0.390 RESID 427 (L): CB 42.304 42.304 42.519 -0.215 RESID 427 (L): H 8.679 8.679 8.303 0.376 RESID 428 (D): N 129.184 129.184 120.698 8.486 RESID 428 (D): HA 4.869 4.869 4.854 0.015 RESID 428 (D): C 176.706 176.706 176.659 0.047 RESID 428 (D): CA 53.081 53.081 52.512 0.569 RESID 428 (D): CB 44.915 44.915 44.409 0.506 RESID 428 (D): H 7.866 7.866 8.452 -0.586 RESID 429 (K): N 128.220 128.220 124.786 3.434 RESID 429 (K): HA 3.934 3.934 4.282 -0.348 RESID 429 (K): C 177.139 177.139 176.710 0.429 RESID 429 (K): CA 59.722 59.722 57.253 2.469 RESID 429 (K): CB 32.136 32.136 32.224 -0.088 RESID 429 (K): H 9.075 9.075 8.594 0.481 RESID 430 (G): N 106.130 106.130 108.249 -2.119 RESID 430 (G): C 175.537 175.537 175.005 0.532 RESID 430 (G): CA 45.719 45.719 45.246 0.473 RESID 430 (G): H 8.404 8.404 8.587 -0.183 RESID 431 (R): N 118.497 118.497 119.522 -1.025 RESID 431 (R): HA 4.473 4.473 4.465 0.008 RESID 431 (R): C 176.815 176.815 176.163 0.652 RESID 431 (R): CA 56.791 56.791 56.586 0.205 RESID 431 (R): CB 32.896 32.896 31.972 0.924 RESID 431 (R): H 8.565 8.565 8.858 -0.293 RESID 432 (G): N 110.434 110.434 106.536 3.898 RESID 432 (G): C 171.330 171.330 171.593 -0.263 RESID 432 (G): CA 44.341 44.341 44.377 -0.036 RESID 432 (G): H 8.430 8.430 7.573 0.857 RESID 433 (P): HA 4.473 4.473 4.500 -0.027 RESID 433 (P): C 176.837 176.837 175.512 1.325 RESID 433 (P): CA 64.075 64.075 63.259 0.816 RESID 433 (P): CB 32.588 32.588 31.066 1.522 RESID 434 (V): N 125.536 125.536 120.219 5.317 RESID 434 (V): HA 4.847 4.847 5.462 -0.615 RESID 434 (V): C 174.210 174.210 174.144 0.066 RESID 434 (V): CA 60.942 60.942 58.869 2.073 RESID 434 (V): CB 35.629 35.629 34.885 0.745 RESID 434 (V): H 9.393 9.393 8.342 1.051 RESID 435 (A): N 122.274 122.274 127.790 -5.516 RESID 435 (A): HA 5.141 5.141 5.067 0.074 RESID 435 (A): C 175.185 175.185 176.526 -1.341 RESID 435 (A): CA 50.583 50.583 50.425 0.158 RESID 435 (A): CB 23.358 23.358 21.211 2.147 RESID 435 (A): H 7.862 7.862 8.665 -0.803 RESID 436 (T): N 120.389 120.389 123.568 -3.179 RESID 436 (T): HA 5.075 5.075 5.266 -0.191 RESID 436 (T): C 173.384 173.384 174.064 -0.680 RESID 436 (T): CA 62.266 62.266 62.441 -0.175 RESID 436 (T): CB 68.601 68.601 69.204 -0.604 RESID 436 (T): H 9.300 9.300 8.716 0.584 RESID 437 (L): N 129.246 129.246 124.049 5.197 RESID 437 (L): HA 4.963 4.963 5.058 -0.095 RESID 437 (L): C 174.427 174.427 174.069 0.358 RESID 437 (L): CA 53.254 53.254 53.166 0.088 RESID 437 (L): CB 43.704 43.704 44.883 -1.179 RESID 437 (L): H 9.741 9.741 9.272 0.469 RESID 438 (L): N 121.565 121.565 121.951 -0.386 RESID 438 (L): HA 4.498 4.498 5.130 -0.632 RESID 438 (L): C 176.449 176.449 175.426 1.023 RESID 438 (L): CA 53.668 53.668 53.282 0.386 RESID 438 (L): CB 44.206 44.206 43.478 0.728 RESID 438 (L): H 9.071 9.071 8.743 0.328 RESID 439 (V): N 129.389 129.389 126.750 2.639 RESID 439 (V): HA 3.884 3.884 4.332 -0.448 RESID 439 (V): C 176.014 176.014 174.858 1.156 RESID 439 (V): CA 64.536 64.536 63.060 1.476 RESID 439 (V): CB 31.478 31.478 33.436 -1.958 RESID 439 (V): H 8.876 8.876 8.121 0.755 RESID 440 (Q): N 127.140 127.140 126.636 0.504 RESID 440 (Q): HA 4.563 4.563 4.391 0.172 RESID 440 (Q): C 175.808 175.808 176.042 -0.234 RESID 440 (Q): CA 56.943 56.943 56.896 0.047 RESID 440 (Q): CB 30.785 30.785 29.253 1.532 RESID 440 (Q): H 9.668 9.668 8.703 0.965 RESID 441 (A): N 121.269 121.269 120.020 1.249 RESID 441 (A): HA 4.457 4.457 4.260 0.197 RESID 441 (A): C 175.327 175.327 177.272 -1.945 RESID 441 (A): CA 52.156 52.156 53.155 -0.999 RESID 441 (A): CB 22.033 22.033 18.893 3.140 RESID 441 (A): H 7.953 7.953 8.160 -0.207 RESID 442 (G): N 107.036 107.036 105.494 1.542 RESID 442 (G): C 171.699 171.699 173.287 -1.588 RESID 442 (G): CA 44.880 44.880 45.124 -0.244 RESID 442 (G): H 8.432 8.432 7.822 0.610 RESID 443 (T): N 110.749 110.749 116.214 -5.465 RESID 443 (T): HA 5.415 5.415 4.768 0.647 RESID 443 (T): C 173.088 173.088 173.104 -0.016 RESID 443 (T): CA 61.276 61.276 61.241 0.035 RESID 443 (T): CB 72.206 72.206 72.184 0.022 RESID 443 (T): H 7.749 7.749 8.128 -0.379 RESID 444 (L): N 130.790 130.790 126.718 4.072 RESID 444 (L): HA 4.547 4.547 4.767 -0.220 RESID 444 (L): C 174.350 174.350 174.411 -0.061 RESID 444 (L): CA 53.849 53.849 53.650 0.199 RESID 444 (L): CB 46.043 46.043 44.451 1.592 RESID 444 (L): H 9.181 9.181 9.129 0.052 RESID 445 (K): N 125.446 125.446 125.071 0.375 RESID 445 (K): HA 5.111 5.111 4.996 0.115 RESID 445 (K): C 176.354 176.354 175.682 0.672 RESID 445 (K): CA 55.145 55.145 54.287 0.858 RESID 445 (K): CB 35.861 35.861 36.526 -0.665 RESID 445 (K): H 9.093 9.093 8.513 0.580 RESID 446 (V): N 119.855 119.855 120.315 -0.460 RESID 446 (V): HA 3.399 3.399 3.847 -0.448 RESID 446 (V): C 176.855 176.855 176.639 0.216 RESID 446 (V): CA 65.721 65.721 63.029 2.692 RESID 446 (V): CB 31.829 31.829 31.218 0.611 RESID 446 (V): H 7.610 7.610 8.757 -1.147 RESID 447 (G): N 116.956 116.956 114.940 2.016 RESID 447 (G): C 174.492 174.492 173.776 0.716 RESID 447 (G): CA 44.692 44.692 45.109 -0.417 RESID 447 (G): H 9.215 9.215 9.203 0.012 RESID 448 (D): N 123.061 123.061 121.894 1.167 RESID 448 (D): HA 4.990 4.990 5.112 -0.122 RESID 448 (D): C 174.800 174.800 174.186 0.614 RESID 448 (D): CA 53.729 53.729 51.033 2.696 RESID 448 (D): CB 40.529 40.529 42.836 -2.307 RESID 448 (D): H 8.114 8.114 7.523 0.591 RESID 449 (P): HA 5.053 5.053 5.017 0.036 RESID 449 (P): C 175.965 175.965 176.473 -0.508 RESID 449 (P): CA 62.189 62.189 62.783 -0.594 RESID 449 (P): CB 31.562 31.562 32.275 -0.713 RESID 450 (I): N 119.436 119.436 117.249 2.187 RESID 450 (I): HA 5.297 5.297 4.826 0.471 RESID 450 (I): C 173.654 173.654 174.189 -0.535 RESID 450 (I): CA 59.550 59.550 58.914 0.636 RESID 450 (I): CB 43.329 43.329 42.026 1.302 RESID 450 (I): H 8.655 8.655 8.884 -0.229 RESID 451 (V): N 124.081 124.081 120.122 3.959 RESID 451 (V): HA 4.667 4.667 4.775 -0.108 RESID 451 (V): C 175.310 175.310 173.779 1.531 RESID 451 (V): CA 61.888 61.888 60.452 1.436 RESID 451 (V): CB 34.196 34.196 34.648 -0.452 RESID 451 (V): H 8.634 8.634 7.966 0.668 RESID 452 (V): N 124.711 124.711 128.156 -3.445 RESID 452 (V): HA 4.892 4.892 4.541 0.351 RESID 452 (V): C 174.357 174.357 176.285 -1.928 RESID 452 (V): CA 59.552 59.552 60.314 -0.762 RESID 452 (V): CB 33.000 33.000 31.448 1.552 RESID 452 (V): H 8.188 8.188 9.111 -0.923 RESID 453 (G): N 115.346 115.346 119.694 -4.348 RESID 453 (G): C 175.882 175.882 174.740 1.142 RESID 453 (G): CA 47.190 47.190 46.763 0.427 RESID 453 (G): H 8.624 8.624 8.952 -0.328 RESID 454 (T): N 118.350 118.350 117.767 0.583 RESID 454 (T): HA 4.542 4.542 4.479 0.063 RESID 454 (T): C 174.449 174.449 174.639 -0.190 RESID 454 (T): CA 61.494 61.494 62.682 -1.188 RESID 454 (T): CB 69.003 69.003 69.710 -0.707 RESID 454 (T): H 9.178 9.178 8.449 0.729 RESID 455 (T): N 118.515 118.515 121.182 -2.667 RESID 455 (T): HA 5.069 5.069 4.570 0.499 RESID 455 (T): C 172.905 172.905 172.683 0.222 RESID 455 (T): CA 60.249 60.249 62.160 -1.911 RESID 455 (T): CB 70.321 70.321 70.321 -0.000 RESID 455 (T): H 8.861 8.861 7.997 0.864 RESID 456 (Y): N 118.020 118.020 123.513 -5.493 RESID 456 (Y): HA 5.469 5.469 4.939 0.530 RESID 456 (Y): C 173.540 173.540 174.279 -0.739 RESID 456 (Y): CA 56.060 56.060 55.112 0.948 RESID 456 (Y): CB 40.429 40.429 40.980 -0.551 RESID 456 (Y): H 8.963 8.963 8.146 0.817 RESID 457 (G): N 105.066 105.066 106.986 -1.920 RESID 457 (G): C 171.432 171.432 171.767 -0.335 RESID 457 (G): CA 45.962 45.962 45.874 0.088 RESID 457 (G): H 8.628 8.628 8.674 -0.046 RESID 458 (R): N 122.757 122.757 120.778 1.979 RESID 458 (R): HA 5.177 5.177 5.061 0.116 RESID 458 (R): C 175.536 175.536 175.273 0.263 RESID 458 (R): CA 54.985 54.985 54.142 0.843 RESID 458 (R): CB 32.991 32.991 33.808 -0.817 RESID 458 (R): H 7.718 7.718 8.414 -0.696 RESID 459 (V): N 122.971 122.971 125.969 -2.998 RESID 459 (V): HA 3.794 3.794 4.523 -0.729 RESID 459 (V): C 177.039 177.039 176.193 0.846 RESID 459 (V): CA 64.846 64.846 63.574 1.272 RESID 459 (V): CB 31.687 31.687 32.057 -0.370 RESID 459 (V): H 8.537 8.537 8.650 -0.113 RESID 460 (R): N 132.495 132.495 129.683 2.812 RESID 460 (R): HA 4.406 4.406 4.538 -0.132 RESID 460 (R): C 175.346 175.346 175.352 -0.006 RESID 460 (R): CA 57.357 57.357 56.785 0.572 RESID 460 (R): CB 30.860 30.860 32.023 -1.163 RESID 460 (R): H 8.795 8.795 9.049 -0.254 RESID 461 (A): N 119.625 119.625 119.178 0.447 RESID 461 (A): HA 4.442 4.442 4.539 -0.097 RESID 461 (A): C 174.955 174.955 175.426 -0.471 RESID 461 (A): CA 51.575 51.575 50.894 0.681 RESID 461 (A): CB 21.596 21.596 21.706 -0.110 RESID 461 (A): H 7.486 7.486 8.416 -0.930 RESID 462 (M): N 118.846 118.846 123.168 -4.322 RESID 462 (M): HA 5.278 5.278 4.965 0.313 RESID 462 (M): C 174.393 174.393 174.292 0.101 RESID 462 (M): CA 55.208 55.208 54.008 1.200 RESID 462 (M): CB 37.847 37.847 35.477 2.370 RESID 462 (M): H 8.608 8.608 8.487 0.121 RESID 463 (V): N 121.950 121.950 128.371 -6.421 RESID 463 (V): HA 4.975 4.975 4.955 0.020 RESID 463 (V): C 175.852 175.852 174.357 1.495 RESID 463 (V): CA 60.262 60.262 60.425 -0.163 RESID 463 (V): CB 35.492 35.492 34.224 1.268 RESID 463 (V): H 8.768 8.768 8.758 0.010 RESID 464 (N): N 123.438 123.438 125.631 -2.193 RESID 464 (N): HA 5.032 5.032 4.919 0.113 RESID 464 (N): C 176.659 176.659 175.794 0.865 RESID 464 (N): CA 51.436 51.436 51.966 -0.530 RESID 464 (N): CB 39.095 39.095 40.063 -0.968 RESID 464 (N): H 8.765 8.765 8.477 0.288 RESID 465 (D): N 117.873 117.873 119.488 -1.615 RESID 465 (D): HA 4.395 4.395 4.440 -0.045 RESID 465 (D): C 177.198 177.198 177.404 -0.206 RESID 465 (D): CA 56.335 56.335 56.200 0.135 RESID 465 (D): CB 39.901 39.901 40.764 -0.863 RESID 465 (D): H 9.043 9.043 8.445 0.598 RESID 466 (S): N 114.151 114.151 112.512 1.639 RESID 466 (S): HA 4.703 4.703 4.419 0.284 RESID 466 (S): C 174.942 174.942 175.341 -0.399 RESID 466 (S): CA 58.281 58.281 59.193 -0.912 RESID 466 (S): CB 63.943 63.943 64.263 -0.320 RESID 466 (S): H 7.811 7.811 8.579 -0.768 RESID 467 (G): N 109.342 109.342 109.479 -0.137 RESID 467 (G): C 174.075 174.075 173.468 0.607 RESID 467 (G): CA 45.700 45.700 45.173 0.527 RESID 467 (G): H 8.317 8.317 8.122 0.195 RESID 468 (R): N 120.971 120.971 119.646 1.325 RESID 468 (R): HA 4.461 4.461 4.508 -0.047 RESID 468 (R): C 175.624 175.624 175.209 0.415 RESID 468 (R): CA 55.003 55.003 54.533 0.470 RESID 468 (R): CB 31.231 31.231 32.274 -1.043 RESID 468 (R): H 7.861 7.861 7.579 0.282 RESID 469 (R): N 123.800 123.800 127.418 -3.618 RESID 469 (R): HA 4.861 4.861 4.978 -0.117 RESID 469 (R): C 177.027 177.027 175.700 1.327 RESID 469 (R): CA 56.566 56.566 55.923 0.643 RESID 469 (R): CB 30.274 30.274 29.908 0.366 RESID 469 (R): H 8.631 8.631 8.696 -0.065 RESID 470 (V): N 117.176 117.176 123.083 -5.907 RESID 470 (V): HA 4.772 4.772 4.737 0.035 RESID 470 (V): C 175.117 175.117 174.990 0.127 RESID 470 (V): CA 59.521 59.521 59.601 -0.080 RESID 470 (V): CB 35.763 35.763 34.825 0.938 RESID 470 (V): H 8.283 8.283 8.781 -0.498 RESID 471 (K): N 118.230 118.230 118.585 -0.355 RESID 471 (K): HA 4.541 4.541 4.397 0.144 RESID 471 (K): C 176.123 176.123 175.781 0.342 RESID 471 (K): CA 56.730 56.730 57.938 -1.208 RESID 471 (K): CB 34.015 34.015 33.239 0.777 RESID 471 (K): H 8.757 8.757 8.458 0.299 RESID 472 (E): N 115.807 115.807 115.806 0.001 RESID 472 (E): HA 5.285 5.285 5.248 0.037 RESID 472 (E): C 173.673 173.673 174.557 -0.884 RESID 472 (E): CA 54.554 54.554 54.194 0.360 RESID 472 (E): CB 33.394 33.394 33.734 -0.340 RESID 472 (E): H 7.447 7.447 7.515 -0.068 RESID 473 (A): N 123.402 123.402 121.943 1.459 RESID 473 (A): HA 4.752 4.752 4.713 0.039 RESID 473 (A): C 175.198 175.198 175.396 -0.198 RESID 473 (A): CA 52.284 52.284 51.124 1.160 RESID 473 (A): CB 23.482 23.482 22.867 0.615 RESID 473 (A): H 9.133 9.133 8.894 0.239 RESID 474 (G): N 111.104 111.104 107.061 4.043 RESID 474 (G): C 170.713 170.713 172.332 -1.619 RESID 474 (G): CA 43.689 43.689 42.051 1.638 RESID 474 (G): H 7.946 7.946 8.596 -0.650 RESID 475 (P): HA 4.311 4.311 4.576 -0.265 RESID 475 (P): C 177.714 177.714 177.173 0.541 RESID 475 (P): CA 63.737 63.737 63.002 0.735 RESID 475 (P): CB 32.731 32.731 32.165 0.566 RESID 476 (S): N 112.937 112.937 110.610 2.327 RESID 476 (S): HA 4.112 4.112 4.035 0.077 RESID 476 (S): C 173.248 173.248 173.817 -0.569 RESID 476 (S): CA 60.499 60.499 59.882 0.617 RESID 476 (S): CB 62.436 62.436 61.516 0.920 RESID 476 (S): H 8.696 8.696 8.791 -0.095 RESID 477 (M): N 121.086 121.086 121.364 -0.278 RESID 477 (M): HA 4.998 4.998 4.986 0.012 RESID 477 (M): CA 53.511 53.511 53.065 0.446 RESID 477 (M): CB 34.476 34.476 34.999 -0.523 RESID 477 (M): H 8.033 8.033 7.396 0.637 RESID 478 (P): HA 5.390 5.390 5.415 -0.025 RESID 478 (P): C 177.707 177.707 176.083 1.624 RESID 478 (P): CA 62.194 62.194 62.184 0.010 RESID 478 (P): CB 31.662 31.662 31.555 0.107 RESID 479 (V): N 116.453 116.453 116.887 -0.434 RESID 479 (V): HA 4.948 4.948 4.856 0.092 RESID 479 (V): C 173.456 173.456 174.061 -0.605 RESID 479 (V): CA 58.807 58.807 59.110 -0.303 RESID 479 (V): CB 36.283 36.283 36.120 0.163 RESID 479 (V): H 8.824 8.824 8.931 -0.107 RESID 480 (E): N 124.770 124.770 122.305 2.465 RESID 480 (E): HA 5.167 5.167 5.174 -0.007 RESID 480 (E): C 177.424 177.424 176.551 0.873 RESID 480 (E): CA 55.139 55.139 54.864 0.276 RESID 480 (E): CB 31.745 31.745 30.911 0.834 RESID 480 (E): H 9.124 9.124 8.929 0.195 RESID 481 (I): N 120.936 120.936 121.852 -0.916 RESID 481 (I): HA 5.706 5.706 5.261 0.445 RESID 481 (I): C 175.572 175.572 175.379 0.193 RESID 481 (I): CA 58.807 58.807 59.345 -0.538 RESID 481 (I): CB 42.002 42.002 40.639 1.363 RESID 481 (I): H 9.392 9.392 8.717 0.675 RESID 482 (T): N 110.801 110.801 111.058 -0.257 RESID 482 (T): HA 4.879 4.879 5.437 -0.558 RESID 482 (T): C 175.338 175.338 175.253 0.085 RESID 482 (T): CA 59.659 59.659 59.993 -0.334 RESID 482 (T): CB 71.259 71.259 72.473 -1.214 RESID 482 (T): H 7.750 7.750 8.034 -0.284 RESID 483 (G): N 107.028 107.028 109.031 -2.003 RESID 483 (G): C 175.915 175.915 175.447 0.468 RESID 483 (G): CA 44.838 44.838 45.617 -0.779 RESID 483 (G): H 9.118 9.118 8.710 0.408 RESID 484 (L): N 119.085 119.085 120.769 -1.684 RESID 484 (L): HA 4.438 4.438 4.071 0.367 RESID 484 (L): C 177.210 177.210 176.649 0.561 RESID 484 (L): CA 54.843 54.843 55.739 -0.895 RESID 484 (L): CB 42.905 42.905 42.154 0.751 RESID 484 (L): H 7.635 7.635 8.202 -0.567 RESID 485 (H): N 117.566 117.566 114.875 2.691 RESID 485 (H): HA 4.206 4.206 4.342 -0.136 RESID 485 (H): C 173.625 173.625 173.368 0.257 RESID 485 (H): CA 58.759 58.759 57.044 1.715 RESID 485 (H): CB 28.844 28.844 29.375 -0.531 RESID 485 (H): H 8.685 8.685 8.155 0.530 RESID 486 (D): N 115.776 115.776 116.762 -0.986 RESID 486 (D): HA 4.821 4.821 4.592 0.229 RESID 486 (D): C 172.539 172.539 174.078 -1.539 RESID 486 (D): CA 51.249 51.249 53.096 -1.847 RESID 486 (D): CB 44.172 44.172 43.643 0.529 RESID 486 (D): H 7.558 7.558 7.789 -0.231 RESID 487 (V): N 119.107 119.107 120.606 -1.499 RESID 487 (V): HA 3.923 3.923 4.433 -0.510 RESID 487 (V): C 175.504 175.504 174.216 1.288 RESID 487 (V): CA 61.101 61.101 58.246 2.855 RESID 487 (V): CB 32.566 32.566 33.753 -1.187 RESID 487 (V): H 8.694 8.694 8.087 0.607 RESID 488 (P): HA 4.848 4.848 4.646 0.202 RESID 488 (P): C 172.542 172.542 175.512 -2.970 RESID 488 (P): CA 62.379 62.379 62.087 0.292 RESID 488 (P): CB 32.218 32.218 32.925 -0.707 RESID 489 (Q): N 115.692 115.692 117.079 -1.387 RESID 489 (Q): HA 4.471 4.471 4.431 0.040 RESID 489 (Q): C 175.929 175.929 175.856 0.073 RESID 489 (Q): CA 54.200 54.200 54.575 -0.375 RESID 489 (Q): CB 31.296 31.296 30.448 0.848 RESID 489 (Q): H 8.688 8.688 8.471 0.217 RESID 490 (A): N 124.403 124.403 126.131 -1.728 RESID 490 (A): HA 3.654 3.654 4.081 -0.427 RESID 490 (A): C 178.604 178.604 178.086 0.518 RESID 490 (A): CA 53.976 53.976 53.064 0.912 RESID 490 (A): CB 17.894 17.894 18.531 -0.637 RESID 490 (A): H 8.660 8.660 8.677 -0.017 RESID 491 (G): N 112.651 112.651 113.526 -0.875 RESID 491 (G): C 174.870 174.870 174.012 0.858 RESID 491 (G): CA 44.979 44.979 44.689 0.290 RESID 491 (G): H 9.116 9.116 8.977 0.139 RESID 492 (D): N 121.686 121.686 121.634 0.052 RESID 492 (D): HA 4.602 4.602 4.774 -0.172 RESID 492 (D): C 175.548 175.548 175.052 0.496 RESID 492 (D): CA 55.636 55.636 53.825 1.811 RESID 492 (D): CB 41.879 41.879 42.699 -0.820 RESID 492 (D): H 8.171 8.171 7.989 0.182 RESID 493 (R): N 119.848 119.848 118.494 1.354 RESID 493 (R): HA 5.116 5.116 5.354 -0.238 RESID 493 (R): C 176.668 176.668 175.905 0.763 RESID 493 (R): CA 54.893 54.893 54.916 -0.023 RESID 493 (R): CB 31.540 31.540 31.330 0.210 RESID 493 (R): H 8.863 8.863 8.498 0.365 RESID 494 (F): N 119.514 119.514 120.320 -0.806 RESID 494 (F): HA 6.168 6.168 5.452 0.716 RESID 494 (F): C 173.470 173.470 173.488 -0.018 RESID 494 (F): CA 54.772 54.772 55.005 -0.233 RESID 494 (F): CB 45.207 45.207 42.515 2.692 RESID 494 (F): H 8.565 8.565 8.567 -0.002 RESID 495 (M): N 118.693 118.693 121.543 -2.850 RESID 495 (M): HA 5.158 5.158 4.861 0.297 RESID 495 (M): C 174.326 174.326 174.002 0.324 RESID 495 (M): CA 55.320 55.320 54.558 0.762 RESID 495 (M): CB 37.170 37.170 36.233 0.938 RESID 495 (M): H 8.951 8.951 8.884 0.067 RESID 496 (V): N 123.902 123.902 126.640 -2.738 RESID 496 (V): HA 4.869 4.869 4.414 0.455 RESID 496 (V): C 175.617 175.617 173.629 1.988 RESID 496 (V): CA 62.391 62.391 61.423 0.968 RESID 496 (V): CB 33.351 33.351 33.388 -0.037 RESID 496 (V): H 8.244 8.244 8.558 -0.314 RESID 497 (F): N 126.640 126.640 126.422 0.218 RESID 497 (F): HA 4.857 4.857 4.856 0.001 RESID 497 (F): C 174.282 174.282 174.388 -0.106 RESID 497 (F): CA 57.527 57.527 56.536 0.991 RESID 497 (F): CB 42.877 42.877 41.892 0.985 RESID 497 (F): H 8.247 8.247 8.492 -0.245 RESID 498 (E): N 120.485 120.485 127.969 -7.484 RESID 498 (E): HA 4.274 4.274 4.433 -0.159 RESID 498 (E): C 175.443 175.443 176.720 -1.277 RESID 498 (E): CA 57.167 57.167 56.154 1.013 RESID 498 (E): CB 29.824 29.824 30.499 -0.675 RESID 498 (E): H 8.665 8.665 7.886 0.779 RESID 499 (D): N 119.698 119.698 128.596 -8.898 RESID 499 (D): HA 4.706 4.706 4.445 0.261 RESID 499 (D): CA 53.597 53.597 57.801 -4.204 RESID 499 (D): CB 42.242 42.242 41.427 0.815 RESID 499 (D): H 8.157 8.157 9.919 -1.762 RESID 500 (E): N 123.477 123.477 117.770 5.707 RESID 500 (E): HA 4.172 4.172 4.080 0.092 RESID 500 (E): C 177.182 177.182 178.491 -1.309 RESID 500 (E): CA 58.131 58.131 58.772 -0.641 RESID 500 (E): CB 29.985 29.985 29.519 0.466 RESID 500 (E): H 8.880 8.880 8.036 0.844 RESID 501 (K): N 121.327 121.327 120.271 1.056 RESID 501 (K): HA 4.785 4.785 4.112 0.673 RESID 501 (K): C 177.994 177.994 178.414 -0.420 RESID 501 (K): CA 58.206 58.206 58.543 -0.337 RESID 501 (K): CB 32.096 32.096 31.894 0.202 RESID 501 (K): H 8.424 8.424 7.280 1.144 RESID 502 (K): N 120.707 120.707 120.690 0.017 RESID 502 (K): HA 4.171 4.171 4.177 -0.006 RESID 502 (K): C 177.100 177.100 178.606 -1.506 RESID 502 (K): CA 57.241 57.241 59.875 -2.634 RESID 502 (K): CB 32.595 32.595 32.652 -0.057 RESID 502 (K): H 8.091 8.091 8.071 0.020 RESID 503 (A): N 122.298 122.298 121.385 0.913 RESID 503 (A): HA 3.924 3.924 4.356 -0.432 RESID 503 (A): C 177.986 177.986 179.980 -1.994 RESID 503 (A): CA 53.771 53.771 54.938 -1.167 RESID 503 (A): CB 18.791 18.791 18.188 0.603 RESID 503 (A): H 7.861 7.861 8.476 -0.615 RESID 504 (R): N 118.387 118.387 119.054 -0.667 RESID 504 (R): HA 3.782 3.782 4.029 -0.247 RESID 504 (R): C 176.796 176.796 179.095 -2.299 RESID 504 (R): CA 57.397 57.397 59.099 -1.702 RESID 504 (R): CB 30.329 30.329 29.950 0.379 RESID 504 (R): H 8.050 8.050 8.097 -0.047 RESID 505 (Q): N 119.977 119.977 117.963 2.014 RESID 505 (Q): HA 4.729 4.729 4.167 0.562 RESID 505 (Q): C 177.193 177.193 178.334 -1.141 RESID 505 (Q): CA 57.228 57.228 58.308 -1.080 RESID 505 (Q): CB 29.115 29.115 29.007 0.108 RESID 505 (Q): H 8.094 8.094 8.062 0.032 RESID 506 (I): N 121.055 121.055 117.412 3.643 RESID 506 (I): HA 4.024 4.024 4.010 0.014 RESID 506 (I): C 177.411 177.411 177.058 0.353 RESID 506 (I): CA 62.366 62.366 62.675 -0.309 RESID 506 (I): CB 37.954 37.954 38.822 -0.868 RESID 506 (I): H 8.079 8.079 8.055 0.024 RESID 507 (G): N 110.948 110.948 107.390 3.558 RESID 507 (G): C 174.601 174.601 174.606 -0.005 RESID 507 (G): CA 46.128 46.128 45.068 1.060 RESID 507 (G): H 8.412 8.412 8.169 0.243 RESID 508 (E): N 120.252 120.252 119.205 1.047 RESID 508 (E): HA 4.229 4.229 4.339 -0.110 RESID 508 (E): C 176.867 176.867 176.544 0.323 RESID 508 (E): CA 57.458 57.458 56.355 1.103 RESID 508 (E): CB 30.096 30.096 30.706 -0.610 RESID 508 (E): H 8.256 8.256 8.962 -0.706 RESID 509 (A): N 124.066 124.066 122.607 1.459 RESID 509 (A): HA 4.323 4.323 4.552 -0.229 RESID 509 (A): C 177.758 177.758 176.307 1.451 RESID 509 (A): CA 53.013 53.013 51.198 1.815 RESID 509 (A): CB 19.054 19.054 20.617 -1.563 RESID 509 (A): H 8.177 8.177 7.275 0.902 RESID 510 (R): N 119.208 119.208 119.812 -0.604 RESID 510 (R): HA 4.314 4.314 4.394 -0.080 RESID 510 (R): C 175.770 175.770 175.861 -0.091 RESID 510 (R): CA 56.569 56.569 56.211 0.358 RESID 510 (R): CB 30.565 30.565 28.878 1.687 RESID 510 (R): H 8.218 8.218 8.623 -0.405 RESID 511 (A): N 125.888 125.888 127.768 -1.880 RESID 511 (A): C 177.589 177.589 176.663 0.926 RESID 511 (A): CA 52.707 52.707 52.665 0.042 RESID 511 (A): CB 19.244 19.244 19.746 -0.502 RESID 511 (A): H 8.441 8.441 8.478 -0.037 RESID 512 (Q): N 119.628 119.628 116.091 3.537 RESID 512 (Q): HA 4.373 4.373 4.573 -0.200 RESID 512 (Q): C 175.828 175.828 173.971 1.857 RESID 512 (Q): CA 55.972 55.972 54.151 1.821 RESID 512 (Q): CB 29.605 29.605 30.770 -1.165 RESID 512 (Q): H 8.376 8.376 7.578 0.798 RESID 513 (R): N 122.345 122.345 119.937 2.408 RESID 513 (R): HA 4.348 4.348 4.557 -0.209 RESID 513 (R): C 175.344 175.344 175.425 -0.081 RESID 513 (R): CA 56.302 56.302 55.988 0.314 RESID 513 (R): CB 30.748 30.748 30.988 -0.239 RESID 513 (R): H 8.314 8.314 8.616 -0.302 N HA C CA CB H RESID 402 (L): 1.601 0.289 -0.179 -0.418 1.440 0.177 RESID 403 (L): 6.403 -0.090 -0.343 1.088 2.446 0.945 RESID 404 (V): 4.715 0.581 1.728 -1.676 1.586 0.478 RESID 405 (S): 4.807 0.174 1.776 -0.077 0.167 0.650 RESID 406 (E): -2.779 0.004 0.130 0.768 0.109 -0.155 RESID 407 (M): 0.565 ----- 1.087 1.651 0.434 0.008 RESID 408 (E): -1.998 ----- -0.350 0.222 2.685 0.027 RESID 409 (E): -3.369 -0.415 0.237 1.459 -0.611 -0.355 RESID 410 (L): -0.603 -0.293 1.334 0.831 -0.672 -0.543 RESID 411 (K): 2.822 -0.327 0.008 1.246 -1.340 -0.988 RESID 412 (A): -0.830 -0.277 2.087 1.727 -2.307 -0.711 RESID 413 (N): 0.500 -0.222 -0.068 1.629 -0.722 -0.432 RESID 414 (P): ----- -0.028 1.000 0.067 0.178 ----- RESID 415 (N): -0.720 -0.204 -0.208 2.353 -0.345 -0.046 RESID 416 (R): 2.705 ----- -0.074 ----- ----- 0.279 RESID 417 (R): ----- ----- ----- 0.698 ----- ----- RESID 418 (A): -0.010 0.378 0.480 0.750 -0.930 -0.337 RESID 419 (V): 0.185 -0.083 0.985 -0.159 2.519 0.899 RESID 420 (G): 2.257 ----- -0.138 4.198 ----- -1.452 RESID 421 (T): -0.098 0.160 -1.241 -0.934 0.782 0.583 RESID 422 (V): -1.614 0.210 -0.235 -0.715 0.948 0.045 RESID 423 (I): 5.107 -0.202 -0.450 0.062 -0.336 0.587 RESID 424 (E): -2.790 -0.023 -1.388 0.339 -0.313 -0.460 RESID 425 (A): -0.349 -0.012 -1.163 1.263 1.410 0.312 RESID 426 (K): -6.714 -0.031 -1.085 0.219 0.980 -0.036 RESID 427 (L): 3.402 -0.196 -0.547 -0.390 -0.215 0.376 RESID 428 (D): 8.486 0.015 0.047 0.569 0.506 -0.586 RESID 429 (K): 3.434 -0.348 0.429 2.469 -0.088 0.481 RESID 430 (G): -2.119 ----- 0.532 0.473 ----- -0.183 RESID 431 (R): -1.025 0.008 0.652 0.205 0.924 -0.293 RESID 432 (G): 3.898 ----- -0.263 -0.036 ----- 0.857 RESID 433 (P): ----- -0.027 1.325 0.816 1.522 ----- RESID 434 (V): 5.317 -0.615 0.066 2.073 0.745 1.051 RESID 435 (A): -5.516 0.074 -1.341 0.158 2.147 -0.803 RESID 436 (T): -3.179 -0.191 -0.680 -0.175 -0.604 0.584 RESID 437 (L): 5.197 -0.095 0.358 0.088 -1.179 0.469 RESID 438 (L): -0.386 -0.632 1.023 0.386 0.728 0.328 RESID 439 (V): 2.639 -0.448 1.156 1.476 -1.958 0.755 RESID 440 (Q): 0.504 0.172 -0.234 0.047 1.532 0.965 RESID 441 (A): 1.249 0.197 -1.945 -0.999 3.140 -0.207 RESID 442 (G): 1.542 ----- -1.588 -0.244 ----- 0.610 RESID 443 (T): -5.465 0.647 -0.016 0.035 0.022 -0.379 RESID 444 (L): 4.072 -0.220 -0.061 0.199 1.592 0.052 RESID 445 (K): 0.375 0.115 0.672 0.858 -0.665 0.580 RESID 446 (V): -0.460 -0.448 0.216 2.692 0.611 -1.147 RESID 447 (G): 2.016 ----- 0.716 -0.417 ----- 0.012 RESID 448 (D): 1.167 -0.122 0.614 2.696 -2.307 0.591 RESID 449 (P): ----- 0.036 -0.508 -0.594 -0.713 ----- RESID 450 (I): 2.187 0.471 -0.535 0.636 1.302 -0.229 RESID 451 (V): 3.959 -0.108 1.531 1.436 -0.452 0.668 RESID 452 (V): -3.445 0.351 -1.928 -0.762 1.552 -0.923 RESID 453 (G): -4.348 ----- 1.142 0.427 ----- -0.328 RESID 454 (T): 0.583 0.063 -0.190 -1.188 -0.707 0.729 RESID 455 (T): -2.667 0.499 0.222 -1.911 -0.000 0.864 RESID 456 (Y): -5.493 0.530 -0.739 0.948 -0.551 0.817 RESID 457 (G): -1.920 ----- -0.335 0.088 ----- -0.046 RESID 458 (R): 1.979 0.116 0.263 0.843 -0.817 -0.696 RESID 459 (V): -2.998 -0.729 0.846 1.272 -0.370 -0.113 RESID 460 (R): 2.812 -0.132 -0.006 0.572 -1.163 -0.254 RESID 461 (A): 0.447 -0.097 -0.471 0.681 -0.110 -0.930 RESID 462 (M): -4.322 0.313 0.101 1.200 2.370 0.121 RESID 463 (V): -6.421 0.020 1.495 -0.163 1.268 0.010 RESID 464 (N): -2.193 0.113 0.865 -0.530 -0.968 0.288 RESID 465 (D): -1.615 -0.045 -0.206 0.135 -0.863 0.598 RESID 466 (S): 1.639 0.284 -0.399 -0.912 -0.320 -0.768 RESID 467 (G): -0.137 ----- 0.607 0.527 ----- 0.195 RESID 468 (R): 1.325 -0.047 0.415 0.470 -1.043 0.282 RESID 469 (R): -3.618 -0.117 1.327 0.643 0.366 -0.065 RESID 470 (V): -5.907 0.035 0.127 -0.080 0.938 -0.498 RESID 471 (K): -0.355 0.144 0.342 -1.208 0.777 0.299 RESID 472 (E): 0.001 0.037 -0.884 0.360 -0.340 -0.068 RESID 473 (A): 1.459 0.039 -0.198 1.160 0.615 0.239 RESID 474 (G): 4.043 ----- -1.619 1.638 ----- -0.650 RESID 475 (P): ----- -0.265 0.541 0.735 0.566 ----- RESID 476 (S): 2.327 0.077 -0.569 0.617 0.920 -0.095 RESID 477 (M): -0.278 0.012 ----- 0.446 -0.523 0.637 RESID 478 (P): ----- -0.025 1.624 0.010 0.107 ----- RESID 479 (V): -0.434 0.092 -0.605 -0.303 0.163 -0.107 RESID 480 (E): 2.465 -0.007 0.873 0.276 0.834 0.195 RESID 481 (I): -0.916 0.445 0.193 -0.538 1.363 0.675 RESID 482 (T): -0.257 -0.558 0.085 -0.334 -1.214 -0.284 RESID 483 (G): -2.003 ----- 0.468 -0.779 ----- 0.408 RESID 484 (L): -1.684 0.367 0.561 -0.895 0.751 -0.567 RESID 485 (H): 2.691 -0.136 0.257 1.715 -0.531 0.530 RESID 486 (D): -0.986 0.229 -1.539 -1.847 0.529 -0.231 RESID 487 (V): -1.499 -0.510 1.288 2.855 -1.187 0.607 RESID 488 (P): ----- 0.202 -2.970 0.292 -0.707 ----- RESID 489 (Q): -1.387 0.040 0.073 -0.375 0.848 0.217 RESID 490 (A): -1.728 -0.427 0.518 0.912 -0.637 -0.017 RESID 491 (G): -0.875 ----- 0.858 0.290 ----- 0.139 RESID 492 (D): 0.052 -0.172 0.496 1.811 -0.820 0.182 RESID 493 (R): 1.354 -0.238 0.763 -0.023 0.210 0.365 RESID 494 (F): -0.806 0.716 -0.018 -0.233 2.692 -0.002 RESID 495 (M): -2.850 0.297 0.324 0.762 0.938 0.067 RESID 496 (V): -2.738 0.455 1.988 0.968 -0.037 -0.314 RESID 497 (F): 0.218 0.001 -0.106 0.991 0.985 -0.245 RESID 498 (E): -7.484 -0.159 -1.277 1.013 -0.675 0.779 RESID 499 (D): -8.898 0.261 ----- -4.204 0.815 -1.762 RESID 500 (E): 5.707 0.092 -1.309 -0.641 0.466 0.844 RESID 501 (K): 1.056 0.673 -0.420 -0.337 0.202 1.144 RESID 502 (K): 0.017 -0.006 -1.506 -2.634 -0.057 0.020 RESID 503 (A): 0.913 -0.432 -1.994 -1.167 0.603 -0.615 RESID 504 (R): -0.667 -0.247 -2.299 -1.702 0.379 -0.047 RESID 505 (Q): 2.014 0.562 -1.141 -1.080 0.108 0.032 RESID 506 (I): 3.643 0.014 0.353 -0.309 -0.868 0.024 RESID 507 (G): 3.558 ----- -0.005 1.060 ----- 0.243 RESID 508 (E): 1.047 -0.110 0.323 1.103 -0.610 -0.706 RESID 509 (A): 1.459 -0.229 1.451 1.815 -1.563 0.902 RESID 510 (R): -0.604 -0.080 -0.091 0.358 1.687 -0.405 RESID 511 (A): -1.880 ----- 0.926 0.042 -0.502 -0.037 RESID 512 (Q): 3.537 -0.200 1.857 1.821 -1.165 0.798 RESID 513 (R): 2.408 -0.209 -0.081 0.314 -0.239 -0.302 DATA CS_STAT_INFO N RMS: 3.121 ppm Count: 105 Average Difference: -0.061 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 120 Average Difference: -0.037 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 110 Average Difference: -0.018 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 112 Average Difference: -0.331 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 99 Average Difference: -0.219 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 105 Average Difference: -0.059 +/- 0.566 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.246 -0.347 RESID 401 (I): C 171.766 171.766 175.138 -3.372 RESID 401 (I): CA 60.690 60.690 60.667 0.023 RESID 401 (I): CB 38.966 38.966 37.979 0.987 RESID 402 (L): N 126.710 126.710 118.432 8.278 RESID 402 (L): HA 4.481 4.481 3.976 0.505 RESID 402 (L): C 176.274 176.274 176.502 -0.228 RESID 402 (L): CA 55.116 55.116 55.269 -0.153 RESID 402 (L): CB 42.739 42.739 41.732 1.007 RESID 402 (L): H 8.534 8.534 7.425 1.109 RESID 403 (L): N 125.297 125.297 122.204 3.093 RESID 403 (L): HA 4.416 4.416 4.580 -0.164 RESID 403 (L): C 177.291 177.291 177.414 -0.123 RESID 403 (L): CA 55.240 55.240 54.478 0.762 RESID 403 (L): CB 42.533 42.533 41.451 1.082 RESID 403 (L): H 8.549 8.549 8.410 0.139 RESID 404 (V): N 121.507 121.507 119.116 2.391 RESID 404 (V): HA 4.133 4.133 4.076 0.057 RESID 404 (V): C 176.497 176.497 176.535 -0.038 RESID 404 (V): CA 62.923 62.923 63.012 -0.089 RESID 404 (V): CB 32.845 32.845 32.737 0.108 RESID 404 (V): H 8.245 8.245 8.362 -0.117 RESID 405 (S): N 118.255 118.255 114.752 3.503 RESID 405 (S): HA 4.461 4.461 4.103 0.358 RESID 405 (S): C 175.239 175.239 174.318 0.921 RESID 405 (S): CA 58.912 58.912 60.539 -1.627 RESID 405 (S): CB 63.797 63.797 62.225 1.572 RESID 405 (S): H 8.364 8.364 8.659 -0.295 RESID 406 (E): N 122.679 122.679 120.639 2.040 RESID 406 (E): HA 4.337 4.337 4.549 -0.212 RESID 406 (E): C 176.278 176.278 176.000 0.278 RESID 406 (E): CA 56.211 56.211 55.687 0.524 RESID 406 (E): CB 30.577 30.577 31.344 -0.767 RESID 406 (E): H 8.373 8.373 7.915 0.458 RESID 407 (M): N 122.781 122.781 117.869 4.912 RESID 407 (M): C 176.304 176.304 174.682 1.622 RESID 407 (M): CA 56.496 56.496 57.295 -0.799 RESID 407 (M): CB 32.794 32.794 32.079 0.715 RESID 407 (M): H 8.413 8.413 8.559 -0.146 RESID 408 (E): N 123.670 123.670 121.146 2.524 RESID 408 (E): C 175.311 175.311 175.856 -0.545 RESID 408 (E): CA 56.228 56.228 55.237 0.991 RESID 408 (E): CB 33.082 33.082 30.611 2.470 RESID 408 (E): H 8.323 8.323 8.095 0.228 RESID 409 (E): N 122.724 122.724 122.206 0.518 RESID 409 (E): HA 4.155 4.155 4.342 -0.187 RESID 409 (E): C 177.262 177.262 176.676 0.586 RESID 409 (E): CA 56.593 56.593 56.264 0.329 RESID 409 (E): CB 30.282 30.282 30.582 -0.300 RESID 409 (E): H 8.471 8.471 8.624 -0.153 RESID 410 (L): N 121.404 121.404 123.564 -2.160 RESID 410 (L): HA 4.249 4.249 4.590 -0.341 RESID 410 (L): C 177.925 177.925 175.980 1.945 RESID 410 (L): CA 56.119 56.119 54.060 2.059 RESID 410 (L): CB 42.249 42.249 42.008 0.241 RESID 410 (L): H 8.100 8.100 8.530 -0.430 RESID 411 (K): N 119.826 119.826 123.223 -3.397 RESID 411 (K): HA 4.227 4.227 4.614 -0.387 RESID 411 (K): C 176.632 176.632 175.102 1.530 RESID 411 (K): CA 56.971 56.971 55.656 1.315 RESID 411 (K): CB 32.728 32.728 33.990 -1.262 RESID 411 (K): H 7.962 7.962 8.243 -0.281 RESID 412 (A): N 122.563 122.563 122.154 0.409 RESID 412 (A): HA 4.310 4.310 4.316 -0.006 RESID 412 (A): C 177.179 177.179 175.256 1.923 RESID 412 (A): CA 52.622 52.622 52.072 0.550 RESID 412 (A): CB 19.242 19.242 19.535 -0.293 RESID 412 (A): H 7.977 7.977 7.979 -0.002 RESID 413 (N): N 118.010 118.010 116.659 1.351 RESID 413 (N): HA 4.977 4.977 5.059 -0.082 RESID 413 (N): C 173.661 173.661 175.136 -1.475 RESID 413 (N): CA 51.441 51.441 53.164 -1.724 RESID 413 (N): CB 39.319 39.319 37.749 1.570 RESID 413 (N): H 8.158 8.158 8.270 -0.112 RESID 414 (P): HA 4.463 4.463 4.205 0.258 RESID 414 (P): C 177.000 177.000 175.612 1.388 RESID 414 (P): CA 63.826 63.826 63.146 0.680 RESID 414 (P): CB 32.296 32.296 29.898 2.398 RESID 415 (N): N 117.466 117.466 118.302 -0.836 RESID 415 (N): HA 4.766 4.766 4.721 0.045 RESID 415 (N): C 174.947 174.947 175.928 -0.981 RESID 415 (N): CA 53.594 53.594 51.654 1.940 RESID 415 (N): CB 38.968 38.968 40.478 -1.510 RESID 415 (N): H 8.493 8.493 7.349 1.144 RESID 416 (R): N 121.674 121.674 122.513 -0.839 RESID 416 (R): C 176.283 176.283 175.887 0.396 RESID 416 (R): H 8.380 8.380 8.670 -0.290 RESID 417 (R): CA 56.858 56.858 56.071 0.787 RESID 418 (A): N 121.563 121.563 126.226 -4.663 RESID 418 (A): HA 5.141 5.141 4.657 0.484 RESID 418 (A): C 176.129 176.129 175.187 0.942 RESID 418 (A): CA 52.411 52.411 51.443 0.968 RESID 418 (A): CB 20.792 20.792 19.872 0.920 RESID 418 (A): H 7.802 7.802 8.143 -0.341 RESID 419 (V): N 112.963 112.963 117.898 -4.935 RESID 419 (V): HA 4.578 4.578 4.194 0.384 RESID 419 (V): C 174.798 174.798 173.932 0.866 RESID 419 (V): CA 59.040 59.040 59.376 -0.336 RESID 419 (V): CB 36.746 36.746 34.712 2.034 RESID 419 (V): H 8.094 8.094 7.724 0.370 RESID 420 (G): N 108.327 108.327 106.173 2.154 RESID 420 (G): C 172.607 172.607 172.821 -0.214 RESID 420 (G): CA 47.293 47.293 43.012 4.281 RESID 420 (G): H 6.735 6.735 8.449 -1.714 RESID 421 (T): N 115.084 115.084 113.358 1.726 RESID 421 (T): HA 5.538 5.538 5.456 0.082 RESID 421 (T): C 173.094 173.094 174.495 -1.401 RESID 421 (T): CA 60.284 60.284 60.186 0.098 RESID 421 (T): CB 72.626 72.626 72.082 0.544 RESID 421 (T): H 8.493 8.493 8.481 0.012 RESID 422 (V): N 123.561 123.561 123.959 -0.398 RESID 422 (V): HA 4.289 4.289 4.207 0.082 RESID 422 (V): C 176.668 176.668 176.866 -0.198 RESID 422 (V): CA 62.373 62.373 62.022 0.351 RESID 422 (V): CB 32.604 32.604 31.768 0.836 RESID 422 (V): H 8.909 8.909 8.458 0.451 RESID 423 (I): N 129.529 129.529 124.650 4.879 RESID 423 (I): HA 4.191 4.191 4.273 -0.082 RESID 423 (I): C 175.489 175.489 175.996 -0.507 RESID 423 (I): CA 62.701 62.701 62.805 -0.104 RESID 423 (I): CB 38.543 38.543 38.913 -0.371 RESID 423 (I): H 9.484 9.484 8.905 0.579 RESID 424 (E): N 115.134 115.134 118.426 -3.292 RESID 424 (E): HA 4.577 4.577 4.588 -0.011 RESID 424 (E): C 172.808 172.808 173.873 -1.065 RESID 424 (E): CA 55.145 55.145 55.413 -0.268 RESID 424 (E): CB 32.739 32.739 33.209 -0.470 RESID 424 (E): H 7.507 7.507 7.957 -0.450 RESID 425 (A): N 123.872 123.872 124.240 -0.368 RESID 425 (A): HA 5.054 5.054 4.627 0.427 RESID 425 (A): C 174.981 174.981 176.370 -1.389 RESID 425 (A): CA 52.580 52.580 50.950 1.630 RESID 425 (A): CB 23.205 23.205 21.537 1.668 RESID 425 (A): H 8.786 8.786 8.257 0.529 RESID 426 (K): N 116.507 116.507 122.357 -5.850 RESID 426 (K): HA 4.642 4.642 4.687 -0.045 RESID 426 (K): C 172.964 172.964 174.066 -1.102 RESID 426 (K): CA 55.610 55.610 55.429 0.181 RESID 426 (K): CB 35.341 35.341 34.565 0.776 RESID 426 (K): H 8.811 8.811 8.592 0.219 RESID 427 (L): N 121.403 121.403 117.200 4.203 RESID 427 (L): HA 4.336 4.336 4.610 -0.274 RESID 427 (L): C 175.174 175.174 175.557 -0.383 RESID 427 (L): CA 54.409 54.409 54.285 0.124 RESID 427 (L): CB 42.304 42.304 42.884 -0.580 RESID 427 (L): H 8.679 8.679 8.283 0.396 RESID 428 (D): N 129.184 129.184 122.088 7.096 RESID 428 (D): HA 4.869 4.869 4.852 0.017 RESID 428 (D): C 176.706 176.706 176.621 0.085 RESID 428 (D): CA 53.081 53.081 52.994 0.087 RESID 428 (D): CB 44.915 44.915 43.872 1.043 RESID 428 (D): H 7.866 7.866 8.096 -0.230 RESID 429 (K): N 128.220 128.220 125.861 2.359 RESID 429 (K): HA 3.934 3.934 4.191 -0.257 RESID 429 (K): C 177.139 177.139 176.894 0.245 RESID 429 (K): CA 59.722 59.722 57.741 1.981 RESID 429 (K): CB 32.136 32.136 31.887 0.249 RESID 429 (K): H 9.075 9.075 8.769 0.306 RESID 430 (G): N 106.130 106.130 108.076 -1.946 RESID 430 (G): C 175.537 175.537 175.340 0.197 RESID 430 (G): CA 45.719 45.719 45.340 0.379 RESID 430 (G): H 8.404 8.404 8.872 -0.468 RESID 431 (R): N 118.497 118.497 120.229 -1.732 RESID 431 (R): HA 4.473 4.473 4.377 0.096 RESID 431 (R): C 176.815 176.815 176.574 0.241 RESID 431 (R): CA 56.791 56.791 56.194 0.597 RESID 431 (R): CB 32.896 32.896 31.663 1.233 RESID 431 (R): H 8.565 8.565 8.889 -0.324 RESID 432 (G): N 110.434 110.434 107.485 2.949 RESID 432 (G): C 171.330 171.330 171.921 -0.591 RESID 432 (G): CA 44.341 44.341 44.272 0.069 RESID 432 (G): H 8.430 8.430 7.732 0.698 RESID 433 (P): HA 4.473 4.473 4.362 0.111 RESID 433 (P): C 176.837 176.837 176.006 0.831 RESID 433 (P): CA 64.075 64.075 63.888 0.187 RESID 433 (P): CB 32.588 32.588 31.069 1.519 RESID 434 (V): N 125.536 125.536 118.557 6.979 RESID 434 (V): HA 4.847 4.847 5.249 -0.402 RESID 434 (V): C 174.210 174.210 174.041 0.169 RESID 434 (V): CA 60.942 60.942 58.522 2.420 RESID 434 (V): CB 35.629 35.629 36.059 -0.430 RESID 434 (V): H 9.393 9.393 8.268 1.125 RESID 435 (A): N 122.274 122.274 124.459 -2.185 RESID 435 (A): HA 5.141 5.141 4.824 0.317 RESID 435 (A): C 175.185 175.185 176.301 -1.116 RESID 435 (A): CA 50.583 50.583 50.748 -0.165 RESID 435 (A): CB 23.358 23.358 21.987 1.371 RESID 435 (A): H 7.862 7.862 8.292 -0.430 RESID 436 (T): N 120.389 120.389 122.606 -2.217 RESID 436 (T): HA 5.075 5.075 4.905 0.170 RESID 436 (T): C 173.384 173.384 174.108 -0.724 RESID 436 (T): CA 62.266 62.266 62.208 0.058 RESID 436 (T): CB 68.601 68.601 68.519 0.082 RESID 436 (T): H 9.300 9.300 8.498 0.802 RESID 437 (L): N 129.246 129.246 124.565 4.681 RESID 437 (L): HA 4.963 4.963 5.136 -0.173 RESID 437 (L): C 174.427 174.427 174.176 0.251 RESID 437 (L): CA 53.254 53.254 53.013 0.241 RESID 437 (L): CB 43.704 43.704 44.948 -1.244 RESID 437 (L): H 9.741 9.741 9.257 0.484 RESID 438 (L): N 121.565 121.565 121.834 -0.269 RESID 438 (L): HA 4.498 4.498 5.185 -0.687 RESID 438 (L): C 176.449 176.449 175.130 1.319 RESID 438 (L): CA 53.668 53.668 53.261 0.407 RESID 438 (L): CB 44.206 44.206 44.391 -0.185 RESID 438 (L): H 9.071 9.071 9.188 -0.117 RESID 439 (V): N 129.389 129.389 127.190 2.199 RESID 439 (V): HA 3.884 3.884 4.272 -0.388 RESID 439 (V): C 176.014 176.014 174.902 1.112 RESID 439 (V): CA 64.536 64.536 62.381 2.155 RESID 439 (V): CB 31.478 31.478 33.429 -1.952 RESID 439 (V): H 8.876 8.876 8.191 0.685 RESID 440 (Q): N 127.140 127.140 128.982 -1.842 RESID 440 (Q): HA 4.563 4.563 4.437 0.126 RESID 440 (Q): C 175.808 175.808 175.704 0.104 RESID 440 (Q): CA 56.943 56.943 57.059 -0.116 RESID 440 (Q): CB 30.785 30.785 29.792 0.993 RESID 440 (Q): H 9.668 9.668 8.735 0.933 RESID 441 (A): N 121.269 121.269 120.781 0.488 RESID 441 (A): HA 4.457 4.457 4.327 0.130 RESID 441 (A): C 175.327 175.327 177.173 -1.846 RESID 441 (A): CA 52.156 52.156 52.881 -0.725 RESID 441 (A): CB 22.033 22.033 19.530 2.502 RESID 441 (A): H 7.953 7.953 7.911 0.042 RESID 442 (G): N 107.036 107.036 105.885 1.151 RESID 442 (G): C 171.699 171.699 173.163 -1.464 RESID 442 (G): CA 44.880 44.880 45.604 -0.724 RESID 442 (G): H 8.432 8.432 7.802 0.630 RESID 443 (T): N 110.749 110.749 115.928 -5.179 RESID 443 (T): HA 5.415 5.415 4.846 0.569 RESID 443 (T): C 173.088 173.088 173.141 -0.053 RESID 443 (T): CA 61.276 61.276 61.599 -0.323 RESID 443 (T): CB 72.206 72.206 71.748 0.458 RESID 443 (T): H 7.749 7.749 8.152 -0.403 RESID 444 (L): N 130.790 130.790 126.467 4.323 RESID 444 (L): HA 4.547 4.547 4.743 -0.196 RESID 444 (L): C 174.350 174.350 174.649 -0.299 RESID 444 (L): CA 53.849 53.849 53.705 0.144 RESID 444 (L): CB 46.043 46.043 44.843 1.200 RESID 444 (L): H 9.181 9.181 9.095 0.086 RESID 445 (K): N 125.446 125.446 124.424 1.022 RESID 445 (K): HA 5.111 5.111 4.931 0.180 RESID 445 (K): C 176.354 176.354 175.614 0.740 RESID 445 (K): CA 55.145 55.145 54.593 0.552 RESID 445 (K): CB 35.861 35.861 36.563 -0.702 RESID 445 (K): H 9.093 9.093 8.485 0.608 RESID 446 (V): N 119.855 119.855 120.365 -0.510 RESID 446 (V): HA 3.399 3.399 3.920 -0.521 RESID 446 (V): C 176.855 176.855 176.373 0.482 RESID 446 (V): CA 65.721 65.721 63.216 2.505 RESID 446 (V): CB 31.829 31.829 31.130 0.699 RESID 446 (V): H 7.610 7.610 8.715 -1.105 RESID 447 (G): N 116.956 116.956 114.474 2.482 RESID 447 (G): C 174.492 174.492 173.741 0.751 RESID 447 (G): CA 44.692 44.692 45.116 -0.424 RESID 447 (G): H 9.215 9.215 9.109 0.106 RESID 448 (D): N 123.061 123.061 121.370 1.691 RESID 448 (D): HA 4.990 4.990 5.233 -0.243 RESID 448 (D): C 174.800 174.800 174.414 0.386 RESID 448 (D): CA 53.729 53.729 51.871 1.858 RESID 448 (D): CB 40.529 40.529 42.141 -1.612 RESID 448 (D): H 8.114 8.114 7.467 0.647 RESID 449 (P): HA 5.053 5.053 5.317 -0.264 RESID 449 (P): C 175.965 175.965 176.558 -0.593 RESID 449 (P): CA 62.189 62.189 63.163 -0.974 RESID 449 (P): CB 31.562 31.562 32.409 -0.847 RESID 450 (I): N 119.436 119.436 116.057 3.379 RESID 450 (I): HA 5.297 5.297 4.844 0.453 RESID 450 (I): C 173.654 173.654 174.296 -0.642 RESID 450 (I): CA 59.550 59.550 59.719 -0.169 RESID 450 (I): CB 43.329 43.329 42.440 0.889 RESID 450 (I): H 8.655 8.655 9.059 -0.405 RESID 451 (V): N 124.081 124.081 121.269 2.812 RESID 451 (V): HA 4.667 4.667 4.678 -0.011 RESID 451 (V): C 175.310 175.310 174.649 0.661 RESID 451 (V): CA 61.888 61.888 61.653 0.235 RESID 451 (V): CB 34.196 34.196 33.594 0.602 RESID 451 (V): H 8.634 8.634 8.698 -0.064 RESID 452 (V): N 124.711 124.711 127.084 -2.373 RESID 452 (V): HA 4.892 4.892 4.424 0.468 RESID 452 (V): C 174.357 174.357 176.276 -1.919 RESID 452 (V): CA 59.552 59.552 60.877 -1.325 RESID 452 (V): CB 33.000 33.000 32.295 0.705 RESID 452 (V): H 8.188 8.188 9.070 -0.882 RESID 453 (G): N 115.346 115.346 118.661 -3.315 RESID 453 (G): C 175.882 175.882 174.498 1.384 RESID 453 (G): CA 47.190 47.190 46.707 0.483 RESID 453 (G): H 8.624 8.624 8.788 -0.164 RESID 454 (T): N 118.350 118.350 116.267 2.083 RESID 454 (T): HA 4.542 4.542 4.426 0.116 RESID 454 (T): C 174.449 174.449 174.440 0.009 RESID 454 (T): CA 61.494 61.494 62.137 -0.643 RESID 454 (T): CB 69.003 69.003 69.599 -0.596 RESID 454 (T): H 9.178 9.178 8.305 0.873 RESID 455 (T): N 118.515 118.515 119.454 -0.939 RESID 455 (T): HA 5.069 5.069 4.775 0.294 RESID 455 (T): C 172.905 172.905 172.331 0.574 RESID 455 (T): CA 60.249 60.249 61.943 -1.694 RESID 455 (T): CB 70.321 70.321 71.474 -1.153 RESID 455 (T): H 8.861 8.861 7.809 1.052 RESID 456 (Y): N 118.020 118.020 122.811 -4.791 RESID 456 (Y): HA 5.469 5.469 5.493 -0.024 RESID 456 (Y): C 173.540 173.540 174.102 -0.562 RESID 456 (Y): CA 56.060 56.060 55.237 0.823 RESID 456 (Y): CB 40.429 40.429 40.938 -0.509 RESID 456 (Y): H 8.963 8.963 8.685 0.278 RESID 457 (G): N 105.066 105.066 108.537 -3.471 RESID 457 (G): C 171.432 171.432 171.646 -0.214 RESID 457 (G): CA 45.962 45.962 45.238 0.724 RESID 457 (G): H 8.628 8.628 9.156 -0.528 RESID 458 (R): N 122.757 122.757 119.812 2.945 RESID 458 (R): HA 5.177 5.177 5.131 0.046 RESID 458 (R): C 175.536 175.536 174.912 0.624 RESID 458 (R): CA 54.985 54.985 54.444 0.541 RESID 458 (R): CB 32.991 32.991 34.383 -1.392 RESID 458 (R): H 7.718 7.718 8.280 -0.562 RESID 459 (V): N 122.971 122.971 127.537 -4.566 RESID 459 (V): HA 3.794 3.794 4.634 -0.840 RESID 459 (V): C 177.039 177.039 176.617 0.422 RESID 459 (V): CA 64.846 64.846 63.254 1.592 RESID 459 (V): CB 31.687 31.687 30.652 1.035 RESID 459 (V): H 8.537 8.537 8.570 -0.033 RESID 460 (R): N 132.495 132.495 130.695 1.800 RESID 460 (R): HA 4.406 4.406 4.349 0.057 RESID 460 (R): C 175.346 175.346 175.162 0.184 RESID 460 (R): CA 57.357 57.357 57.702 -0.345 RESID 460 (R): CB 30.860 30.860 31.760 -0.900 RESID 460 (R): H 8.795 8.795 8.965 -0.170 RESID 461 (A): N 119.625 119.625 118.446 1.179 RESID 461 (A): HA 4.442 4.442 4.516 -0.074 RESID 461 (A): C 174.955 174.955 175.192 -0.237 RESID 461 (A): CA 51.575 51.575 51.099 0.476 RESID 461 (A): CB 21.596 21.596 21.715 -0.119 RESID 461 (A): H 7.486 7.486 8.315 -0.829 RESID 462 (M): N 118.846 118.846 123.157 -4.311 RESID 462 (M): HA 5.278 5.278 4.966 0.312 RESID 462 (M): C 174.393 174.393 174.209 0.184 RESID 462 (M): CA 55.208 55.208 54.053 1.155 RESID 462 (M): CB 37.847 37.847 35.493 2.354 RESID 462 (M): H 8.608 8.608 8.571 0.037 RESID 463 (V): N 121.950 121.950 127.787 -5.837 RESID 463 (V): HA 4.975 4.975 4.882 0.093 RESID 463 (V): C 175.852 175.852 174.554 1.298 RESID 463 (V): CA 60.262 60.262 60.338 -0.076 RESID 463 (V): CB 35.492 35.492 34.138 1.354 RESID 463 (V): H 8.768 8.768 8.697 0.071 RESID 464 (N): N 123.438 123.438 125.716 -2.278 RESID 464 (N): HA 5.032 5.032 4.838 0.194 RESID 464 (N): C 176.659 176.659 176.033 0.626 RESID 464 (N): CA 51.436 51.436 52.212 -0.776 RESID 464 (N): CB 39.095 39.095 39.813 -0.718 RESID 464 (N): H 8.765 8.765 8.434 0.331 RESID 465 (D): N 117.873 117.873 119.001 -1.128 RESID 465 (D): HA 4.395 4.395 4.401 -0.006 RESID 465 (D): C 177.198 177.198 177.512 -0.314 RESID 465 (D): CA 56.335 56.335 56.634 -0.299 RESID 465 (D): CB 39.901 39.901 40.758 -0.857 RESID 465 (D): H 9.043 9.043 8.371 0.672 RESID 466 (S): N 114.151 114.151 113.911 0.240 RESID 466 (S): HA 4.703 4.703 4.414 0.289 RESID 466 (S): C 174.942 174.942 175.357 -0.415 RESID 466 (S): CA 58.281 58.281 59.197 -0.916 RESID 466 (S): CB 63.943 63.943 64.007 -0.064 RESID 466 (S): H 7.811 7.811 8.623 -0.812 RESID 467 (G): N 109.342 109.342 109.937 -0.595 RESID 467 (G): C 174.075 174.075 173.000 1.075 RESID 467 (G): CA 45.700 45.700 44.737 0.963 RESID 467 (G): H 8.317 8.317 7.806 0.511 RESID 468 (R): N 120.971 120.971 120.510 0.461 RESID 468 (R): HA 4.461 4.461 4.531 -0.070 RESID 468 (R): C 175.624 175.624 174.811 0.813 RESID 468 (R): CA 55.003 55.003 54.586 0.417 RESID 468 (R): CB 31.231 31.231 32.618 -1.387 RESID 468 (R): H 7.861 7.861 7.601 0.260 RESID 469 (R): N 123.800 123.800 127.715 -3.915 RESID 469 (R): HA 4.861 4.861 4.855 0.006 RESID 469 (R): C 177.027 177.027 175.858 1.169 RESID 469 (R): CA 56.566 56.566 55.871 0.695 RESID 469 (R): CB 30.274 30.274 30.196 0.078 RESID 469 (R): H 8.631 8.631 8.669 -0.038 RESID 470 (V): N 117.176 117.176 121.773 -4.597 RESID 470 (V): HA 4.772 4.772 4.827 -0.055 RESID 470 (V): C 175.117 175.117 174.866 0.251 RESID 470 (V): CA 59.521 59.521 59.801 -0.280 RESID 470 (V): CB 35.763 35.763 34.820 0.943 RESID 470 (V): H 8.283 8.283 8.982 -0.699 RESID 471 (K): N 118.230 118.230 118.734 -0.504 RESID 471 (K): HA 4.541 4.541 4.511 0.030 RESID 471 (K): C 176.123 176.123 175.234 0.889 RESID 471 (K): CA 56.730 56.730 57.372 -0.642 RESID 471 (K): CB 34.015 34.015 33.689 0.326 RESID 471 (K): H 8.757 8.757 8.557 0.200 RESID 472 (E): N 115.807 115.807 116.087 -0.280 RESID 472 (E): HA 5.285 5.285 5.221 0.064 RESID 472 (E): C 173.673 173.673 174.419 -0.746 RESID 472 (E): CA 54.554 54.554 54.277 0.277 RESID 472 (E): CB 33.394 33.394 33.684 -0.290 RESID 472 (E): H 7.447 7.447 7.499 -0.052 RESID 473 (A): N 123.402 123.402 122.241 1.161 RESID 473 (A): HA 4.752 4.752 4.729 0.023 RESID 473 (A): C 175.198 175.198 175.765 -0.567 RESID 473 (A): CA 52.284 52.284 51.414 0.869 RESID 473 (A): CB 23.482 23.482 22.722 0.760 RESID 473 (A): H 9.133 9.133 8.885 0.248 RESID 474 (G): N 111.104 111.104 108.725 2.379 RESID 474 (G): C 170.713 170.713 172.427 -1.714 RESID 474 (G): CA 43.689 43.689 42.275 1.414 RESID 474 (G): H 7.946 7.946 8.646 -0.700 RESID 475 (P): HA 4.311 4.311 4.512 -0.201 RESID 475 (P): C 177.714 177.714 177.142 0.572 RESID 475 (P): CA 63.737 63.737 62.700 1.037 RESID 475 (P): CB 32.731 32.731 32.338 0.393 RESID 476 (S): N 112.937 112.937 113.145 -0.208 RESID 476 (S): HA 4.112 4.112 4.046 0.066 RESID 476 (S): C 173.248 173.248 173.999 -0.751 RESID 476 (S): CA 60.499 60.499 60.100 0.399 RESID 476 (S): CB 62.436 62.436 62.758 -0.322 RESID 476 (S): H 8.696 8.696 8.856 -0.160 RESID 477 (M): N 121.086 121.086 121.860 -0.774 RESID 477 (M): HA 4.998 4.998 4.966 0.032 RESID 477 (M): CA 53.511 53.511 53.130 0.381 RESID 477 (M): CB 34.476 34.476 34.701 -0.225 RESID 477 (M): H 8.033 8.033 7.437 0.596 RESID 478 (P): HA 5.390 5.390 5.469 -0.079 RESID 478 (P): C 177.707 177.707 176.167 1.540 RESID 478 (P): CA 62.194 62.194 62.078 0.116 RESID 478 (P): CB 31.662 31.662 31.595 0.067 RESID 479 (V): N 116.453 116.453 116.458 -0.005 RESID 479 (V): HA 4.948 4.948 4.832 0.116 RESID 479 (V): C 173.456 173.456 173.985 -0.529 RESID 479 (V): CA 58.807 58.807 59.242 -0.435 RESID 479 (V): CB 36.283 36.283 35.926 0.357 RESID 479 (V): H 8.824 8.824 9.014 -0.190 RESID 480 (E): N 124.770 124.770 122.132 2.638 RESID 480 (E): HA 5.167 5.167 5.400 -0.233 RESID 480 (E): C 177.424 177.424 176.659 0.765 RESID 480 (E): CA 55.139 55.139 54.757 0.382 RESID 480 (E): CB 31.745 31.745 31.200 0.545 RESID 480 (E): H 9.124 9.124 8.940 0.184 RESID 481 (I): N 120.936 120.936 121.354 -0.418 RESID 481 (I): HA 5.706 5.706 5.181 0.525 RESID 481 (I): C 175.572 175.572 175.231 0.341 RESID 481 (I): CA 58.807 58.807 59.363 -0.556 RESID 481 (I): CB 42.002 42.002 40.529 1.473 RESID 481 (I): H 9.392 9.392 8.386 1.006 RESID 482 (T): N 110.801 110.801 110.074 0.727 RESID 482 (T): HA 4.879 4.879 5.036 -0.157 RESID 482 (T): C 175.338 175.338 174.832 0.506 RESID 482 (T): CA 59.659 59.659 59.824 -0.165 RESID 482 (T): CB 71.259 71.259 72.169 -0.910 RESID 482 (T): H 7.750 7.750 7.902 -0.152 RESID 483 (G): N 107.028 107.028 109.736 -2.708 RESID 483 (G): C 175.915 175.915 174.004 1.911 RESID 483 (G): CA 44.838 44.838 45.551 -0.713 RESID 483 (G): H 9.118 9.118 8.955 0.163 RESID 484 (L): N 119.085 119.085 121.354 -2.269 RESID 484 (L): HA 4.438 4.438 4.243 0.195 RESID 484 (L): C 177.210 177.210 176.461 0.749 RESID 484 (L): CA 54.843 54.843 55.083 -0.240 RESID 484 (L): CB 42.905 42.905 42.601 0.304 RESID 484 (L): H 7.635 7.635 8.155 -0.520 RESID 485 (H): N 117.566 117.566 116.508 1.058 RESID 485 (H): HA 4.206 4.206 4.330 -0.124 RESID 485 (H): C 173.625 173.625 173.524 0.101 RESID 485 (H): CA 58.759 58.759 57.223 1.536 RESID 485 (H): CB 28.844 28.844 29.779 -0.935 RESID 485 (H): H 8.685 8.685 8.163 0.522 RESID 486 (D): N 115.776 115.776 117.801 -2.025 RESID 486 (D): HA 4.821 4.821 4.660 0.161 RESID 486 (D): C 172.539 172.539 174.527 -1.988 RESID 486 (D): CA 51.249 51.249 52.961 -1.712 RESID 486 (D): CB 44.172 44.172 43.130 1.042 RESID 486 (D): H 7.558 7.558 7.777 -0.219 RESID 487 (V): N 119.107 119.107 120.989 -1.882 RESID 487 (V): HA 3.923 3.923 4.378 -0.455 RESID 487 (V): C 175.504 175.504 174.214 1.290 RESID 487 (V): CA 61.101 61.101 58.775 2.326 RESID 487 (V): CB 32.566 32.566 33.085 -0.519 RESID 487 (V): H 8.694 8.694 8.278 0.416 RESID 488 (P): HA 4.848 4.848 4.662 0.186 RESID 488 (P): C 172.542 172.542 175.629 -3.087 RESID 488 (P): CA 62.379 62.379 61.954 0.425 RESID 488 (P): CB 32.218 32.218 32.607 -0.389 RESID 489 (Q): N 115.692 115.692 117.834 -2.142 RESID 489 (Q): HA 4.471 4.471 4.489 -0.018 RESID 489 (Q): C 175.929 175.929 175.213 0.716 RESID 489 (Q): CA 54.200 54.200 54.538 -0.338 RESID 489 (Q): CB 31.296 31.296 32.121 -0.825 RESID 489 (Q): H 8.688 8.688 8.463 0.225 RESID 490 (A): N 124.403 124.403 126.361 -1.958 RESID 490 (A): HA 3.654 3.654 4.123 -0.469 RESID 490 (A): C 178.604 178.604 178.151 0.453 RESID 490 (A): CA 53.976 53.976 52.763 1.213 RESID 490 (A): CB 17.894 17.894 18.801 -0.907 RESID 490 (A): H 8.660 8.660 8.621 0.039 RESID 491 (G): N 112.651 112.651 112.639 0.012 RESID 491 (G): C 174.870 174.870 173.976 0.894 RESID 491 (G): CA 44.979 44.979 44.884 0.095 RESID 491 (G): H 9.116 9.116 9.241 -0.125 RESID 492 (D): N 121.686 121.686 120.101 1.585 RESID 492 (D): HA 4.602 4.602 4.844 -0.242 RESID 492 (D): C 175.548 175.548 175.275 0.273 RESID 492 (D): CA 55.636 55.636 53.365 2.271 RESID 492 (D): CB 41.879 41.879 42.429 -0.550 RESID 492 (D): H 8.171 8.171 7.628 0.543 RESID 493 (R): N 119.848 119.848 117.956 1.892 RESID 493 (R): HA 5.116 5.116 5.381 -0.265 RESID 493 (R): C 176.668 176.668 176.053 0.615 RESID 493 (R): CA 54.893 54.893 54.196 0.697 RESID 493 (R): CB 31.540 31.540 31.270 0.270 RESID 493 (R): H 8.863 8.863 8.381 0.482 RESID 494 (F): N 119.514 119.514 119.159 0.355 RESID 494 (F): HA 6.168 6.168 5.393 0.775 RESID 494 (F): C 173.470 173.470 173.204 0.266 RESID 494 (F): CA 54.772 54.772 55.433 -0.661 RESID 494 (F): CB 45.207 45.207 43.377 1.830 RESID 494 (F): H 8.565 8.565 9.066 -0.501 RESID 495 (M): N 118.693 118.693 121.540 -2.847 RESID 495 (M): HA 5.158 5.158 4.718 0.440 RESID 495 (M): C 174.326 174.326 173.687 0.639 RESID 495 (M): CA 55.320 55.320 54.001 1.319 RESID 495 (M): CB 37.170 37.170 35.583 1.587 RESID 495 (M): H 8.951 8.951 9.196 -0.245 RESID 496 (V): N 123.902 123.902 125.800 -1.898 RESID 496 (V): HA 4.869 4.869 4.170 0.699 RESID 496 (V): C 175.617 175.617 174.435 1.182 RESID 496 (V): CA 62.391 62.391 61.782 0.609 RESID 496 (V): CB 33.351 33.351 33.849 -0.498 RESID 496 (V): H 8.244 8.244 8.765 -0.521 RESID 497 (F): N 126.640 126.640 126.859 -0.219 RESID 497 (F): HA 4.857 4.857 4.624 0.233 RESID 497 (F): C 174.282 174.282 175.022 -0.740 RESID 497 (F): CA 57.527 57.527 57.051 0.476 RESID 497 (F): CB 42.877 42.877 40.270 2.607 RESID 497 (F): H 8.247 8.247 8.562 -0.315 RESID 498 (E): N 120.485 120.485 121.191 -0.706 RESID 498 (E): HA 4.274 4.274 4.294 -0.020 RESID 498 (E): C 175.443 175.443 177.707 -2.264 RESID 498 (E): CA 57.167 57.167 56.280 0.887 RESID 498 (E): CB 29.824 29.824 30.708 -0.884 RESID 498 (E): H 8.665 8.665 8.589 0.076 RESID 499 (D): N 119.698 119.698 126.420 -6.722 RESID 499 (D): HA 4.706 4.706 4.383 0.323 RESID 499 (D): CA 53.597 53.597 56.943 -3.346 RESID 499 (D): CB 42.242 42.242 40.981 1.261 RESID 499 (D): H 8.157 8.157 8.837 -0.680 RESID 500 (E): N 123.477 123.477 117.638 5.839 RESID 500 (E): HA 4.172 4.172 4.178 -0.006 RESID 500 (E): C 177.182 177.182 177.790 -0.608 RESID 500 (E): CA 58.131 58.131 57.614 0.518 RESID 500 (E): CB 29.985 29.985 28.794 1.191 RESID 500 (E): H 8.880 8.880 8.521 0.359 RESID 501 (K): N 121.327 121.327 121.306 0.021 RESID 501 (K): HA 4.785 4.785 4.115 0.670 RESID 501 (K): C 177.994 177.994 178.394 -0.400 RESID 501 (K): CA 58.206 58.206 58.934 -0.728 RESID 501 (K): CB 32.096 32.096 32.038 0.058 RESID 501 (K): H 8.424 8.424 7.554 0.870 RESID 502 (K): N 120.707 120.707 118.403 2.304 RESID 502 (K): HA 4.171 4.171 4.008 0.163 RESID 502 (K): C 177.100 177.100 178.665 -1.565 RESID 502 (K): CA 57.241 57.241 59.084 -1.843 RESID 502 (K): CB 32.595 32.595 31.613 0.982 RESID 502 (K): H 8.091 8.091 7.654 0.437 RESID 503 (A): N 122.298 122.298 121.637 0.661 RESID 503 (A): HA 3.924 3.924 4.100 -0.176 RESID 503 (A): C 177.986 177.986 179.827 -1.841 RESID 503 (A): CA 53.771 53.771 54.828 -1.057 RESID 503 (A): CB 18.791 18.791 18.245 0.546 RESID 503 (A): H 7.861 7.861 8.125 -0.264 RESID 504 (R): N 118.387 118.387 118.818 -0.431 RESID 504 (R): HA 3.782 3.782 3.800 -0.018 RESID 504 (R): C 176.796 176.796 178.516 -1.720 RESID 504 (R): CA 57.397 57.397 59.102 -1.705 RESID 504 (R): CB 30.329 30.329 29.861 0.468 RESID 504 (R): H 8.050 8.050 8.534 -0.484 RESID 505 (Q): N 119.977 119.977 117.533 2.444 RESID 505 (Q): HA 4.729 4.729 4.064 0.665 RESID 505 (Q): C 177.193 177.193 177.944 -0.751 RESID 505 (Q): CA 57.228 57.228 58.414 -1.186 RESID 505 (Q): CB 29.115 29.115 28.036 1.079 RESID 505 (Q): H 8.094 8.094 8.029 0.065 RESID 506 (I): N 121.055 121.055 115.774 5.281 RESID 506 (I): HA 4.024 4.024 3.984 0.040 RESID 506 (I): C 177.411 177.411 177.903 -0.492 RESID 506 (I): CA 62.366 62.366 62.303 0.063 RESID 506 (I): CB 37.954 37.954 38.176 -0.222 RESID 506 (I): H 8.079 8.079 7.555 0.524 RESID 507 (G): N 110.948 110.948 103.765 7.183 RESID 507 (G): C 174.601 174.601 174.327 0.274 RESID 507 (G): CA 46.128 46.128 45.764 0.364 RESID 507 (G): H 8.412 8.412 8.300 0.112 RESID 508 (E): N 120.252 120.252 120.939 -0.687 RESID 508 (E): HA 4.229 4.229 4.512 -0.283 RESID 508 (E): C 176.867 176.867 176.506 0.361 RESID 508 (E): CA 57.458 57.458 55.985 1.473 RESID 508 (E): CB 30.096 30.096 28.885 1.211 RESID 508 (E): H 8.256 8.256 8.495 -0.239 RESID 509 (A): N 124.066 124.066 122.297 1.769 RESID 509 (A): HA 4.323 4.323 4.498 -0.175 RESID 509 (A): C 177.758 177.758 178.004 -0.246 RESID 509 (A): CA 53.013 53.013 53.054 -0.041 RESID 509 (A): CB 19.054 19.054 20.154 -1.100 RESID 509 (A): H 8.177 8.177 7.455 0.722 RESID 510 (R): N 119.208 119.208 117.469 1.739 RESID 510 (R): HA 4.314 4.314 3.763 0.551 RESID 510 (R): C 175.770 175.770 177.242 -1.472 RESID 510 (R): CA 56.569 56.569 58.858 -2.289 RESID 510 (R): CB 30.565 30.565 28.785 1.780 RESID 510 (R): H 8.218 8.218 8.699 -0.481 RESID 511 (A): N 125.888 125.888 120.795 5.093 RESID 511 (A): C 177.589 177.589 177.972 -0.383 RESID 511 (A): CA 52.707 52.707 52.987 -0.280 RESID 511 (A): CB 19.244 19.244 19.227 0.017 RESID 511 (A): H 8.441 8.441 8.060 0.381 RESID 512 (Q): N 119.628 119.628 120.217 -0.589 RESID 512 (Q): HA 4.373 4.373 4.359 0.014 RESID 512 (Q): C 175.828 175.828 174.315 1.513 RESID 512 (Q): CA 55.972 55.972 54.828 1.144 RESID 512 (Q): CB 29.605 29.605 27.290 2.315 RESID 512 (Q): H 8.376 8.376 7.783 0.593 RESID 513 (R): N 122.345 122.345 120.584 1.761 RESID 513 (R): HA 4.348 4.348 4.525 -0.177 RESID 513 (R): C 175.344 175.344 174.978 0.366 RESID 513 (R): CA 56.302 56.302 55.954 0.348 RESID 513 (R): CB 30.748 30.748 30.267 0.481 RESID 513 (R): H 8.314 8.314 7.766 0.547 N HA C CA CB H RESID 402 (L): 8.278 0.505 -0.228 -0.153 1.007 1.109 RESID 403 (L): 3.093 -0.164 -0.123 0.762 1.082 0.139 RESID 404 (V): 2.391 0.057 -0.038 -0.089 0.108 -0.117 RESID 405 (S): 3.503 0.358 0.921 -1.627 1.572 -0.295 RESID 406 (E): 2.040 -0.212 0.278 0.524 -0.767 0.458 RESID 407 (M): 4.912 ----- 1.622 -0.799 0.715 -0.146 RESID 408 (E): 2.524 ----- -0.545 0.991 2.470 0.228 RESID 409 (E): 0.518 -0.187 0.586 0.329 -0.300 -0.153 RESID 410 (L): -2.160 -0.341 1.945 2.059 0.241 -0.430 RESID 411 (K): -3.397 -0.387 1.530 1.315 -1.262 -0.281 RESID 412 (A): 0.409 -0.006 1.923 0.550 -0.293 -0.002 RESID 413 (N): 1.351 -0.082 -1.475 -1.724 1.570 -0.112 RESID 414 (P): ----- 0.258 1.388 0.680 2.398 ----- RESID 415 (N): -0.836 0.045 -0.981 1.940 -1.510 1.144 RESID 416 (R): -0.839 ----- 0.396 ----- ----- -0.290 RESID 417 (R): ----- ----- ----- 0.787 ----- ----- RESID 418 (A): -4.663 0.484 0.942 0.968 0.920 -0.341 RESID 419 (V): -4.935 0.384 0.866 -0.336 2.034 0.370 RESID 420 (G): 2.154 ----- -0.214 4.281 ----- -1.714 RESID 421 (T): 1.726 0.082 -1.401 0.098 0.544 0.012 RESID 422 (V): -0.398 0.082 -0.198 0.351 0.836 0.451 RESID 423 (I): 4.879 -0.082 -0.507 -0.104 -0.371 0.579 RESID 424 (E): -3.292 -0.011 -1.065 -0.268 -0.470 -0.450 RESID 425 (A): -0.368 0.427 -1.389 1.630 1.668 0.529 RESID 426 (K): -5.850 -0.045 -1.102 0.181 0.776 0.219 RESID 427 (L): 4.203 -0.274 -0.383 0.124 -0.580 0.396 RESID 428 (D): 7.096 0.017 0.085 0.087 1.043 -0.230 RESID 429 (K): 2.359 -0.257 0.245 1.981 0.249 0.306 RESID 430 (G): -1.946 ----- 0.197 0.379 ----- -0.468 RESID 431 (R): -1.732 0.096 0.241 0.597 1.233 -0.324 RESID 432 (G): 2.949 ----- -0.591 0.069 ----- 0.698 RESID 433 (P): ----- 0.111 0.831 0.187 1.519 ----- RESID 434 (V): 6.979 -0.402 0.169 2.420 -0.430 1.125 RESID 435 (A): -2.185 0.317 -1.116 -0.165 1.371 -0.430 RESID 436 (T): -2.217 0.170 -0.724 0.058 0.082 0.802 RESID 437 (L): 4.681 -0.173 0.251 0.241 -1.244 0.484 RESID 438 (L): -0.269 -0.687 1.319 0.407 -0.185 -0.117 RESID 439 (V): 2.199 -0.388 1.112 2.155 -1.952 0.685 RESID 440 (Q): -1.842 0.126 0.104 -0.116 0.993 0.933 RESID 441 (A): 0.488 0.130 -1.846 -0.725 2.502 0.042 RESID 442 (G): 1.151 ----- -1.464 -0.724 ----- 0.630 RESID 443 (T): -5.179 0.569 -0.053 -0.323 0.458 -0.403 RESID 444 (L): 4.323 -0.196 -0.299 0.144 1.200 0.086 RESID 445 (K): 1.022 0.180 0.740 0.552 -0.702 0.608 RESID 446 (V): -0.510 -0.521 0.482 2.505 0.699 -1.105 RESID 447 (G): 2.482 ----- 0.751 -0.424 ----- 0.106 RESID 448 (D): 1.691 -0.243 0.386 1.858 -1.612 0.647 RESID 449 (P): ----- -0.264 -0.593 -0.974 -0.847 ----- RESID 450 (I): 3.379 0.453 -0.642 -0.169 0.889 -0.405 RESID 451 (V): 2.812 -0.011 0.661 0.235 0.602 -0.064 RESID 452 (V): -2.373 0.468 -1.919 -1.325 0.705 -0.882 RESID 453 (G): -3.315 ----- 1.384 0.483 ----- -0.164 RESID 454 (T): 2.083 0.116 0.009 -0.643 -0.596 0.873 RESID 455 (T): -0.939 0.294 0.574 -1.694 -1.153 1.052 RESID 456 (Y): -4.791 -0.024 -0.562 0.823 -0.509 0.278 RESID 457 (G): -3.471 ----- -0.214 0.724 ----- -0.528 RESID 458 (R): 2.945 0.046 0.624 0.541 -1.392 -0.562 RESID 459 (V): -4.566 -0.840 0.422 1.592 1.035 -0.033 RESID 460 (R): 1.800 0.057 0.184 -0.345 -0.900 -0.170 RESID 461 (A): 1.179 -0.074 -0.237 0.476 -0.119 -0.829 RESID 462 (M): -4.311 0.312 0.184 1.155 2.354 0.037 RESID 463 (V): -5.837 0.093 1.298 -0.076 1.354 0.071 RESID 464 (N): -2.278 0.194 0.626 -0.776 -0.718 0.331 RESID 465 (D): -1.128 -0.006 -0.314 -0.299 -0.857 0.672 RESID 466 (S): 0.240 0.289 -0.415 -0.916 -0.064 -0.812 RESID 467 (G): -0.595 ----- 1.075 0.963 ----- 0.511 RESID 468 (R): 0.461 -0.070 0.813 0.417 -1.387 0.260 RESID 469 (R): -3.915 0.006 1.169 0.695 0.078 -0.038 RESID 470 (V): -4.597 -0.055 0.251 -0.280 0.943 -0.699 RESID 471 (K): -0.504 0.030 0.889 -0.642 0.326 0.200 RESID 472 (E): -0.280 0.064 -0.746 0.277 -0.290 -0.052 RESID 473 (A): 1.161 0.023 -0.567 0.869 0.760 0.248 RESID 474 (G): 2.379 ----- -1.714 1.414 ----- -0.700 RESID 475 (P): ----- -0.201 0.572 1.037 0.393 ----- RESID 476 (S): -0.208 0.066 -0.751 0.399 -0.322 -0.160 RESID 477 (M): -0.774 0.032 ----- 0.381 -0.225 0.596 RESID 478 (P): ----- -0.079 1.540 0.116 0.067 ----- RESID 479 (V): -0.005 0.116 -0.529 -0.435 0.357 -0.190 RESID 480 (E): 2.638 -0.233 0.765 0.382 0.545 0.184 RESID 481 (I): -0.418 0.525 0.341 -0.556 1.473 1.006 RESID 482 (T): 0.727 -0.157 0.506 -0.165 -0.910 -0.152 RESID 483 (G): -2.708 ----- 1.911 -0.713 ----- 0.163 RESID 484 (L): -2.269 0.195 0.749 -0.240 0.304 -0.520 RESID 485 (H): 1.058 -0.124 0.101 1.536 -0.935 0.522 RESID 486 (D): -2.025 0.161 -1.988 -1.712 1.042 -0.219 RESID 487 (V): -1.882 -0.455 1.290 2.326 -0.519 0.416 RESID 488 (P): ----- 0.186 -3.087 0.425 -0.389 ----- RESID 489 (Q): -2.142 -0.018 0.716 -0.338 -0.825 0.225 RESID 490 (A): -1.958 -0.469 0.453 1.213 -0.907 0.039 RESID 491 (G): 0.012 ----- 0.894 0.095 ----- -0.125 RESID 492 (D): 1.585 -0.242 0.273 2.271 -0.550 0.543 RESID 493 (R): 1.892 -0.265 0.615 0.697 0.270 0.482 RESID 494 (F): 0.355 0.775 0.266 -0.661 1.830 -0.501 RESID 495 (M): -2.847 0.440 0.639 1.319 1.587 -0.245 RESID 496 (V): -1.898 0.699 1.182 0.609 -0.498 -0.521 RESID 497 (F): -0.219 0.233 -0.740 0.476 2.607 -0.315 RESID 498 (E): -0.706 -0.020 -2.264 0.887 -0.884 0.076 RESID 499 (D): -6.722 0.323 ----- -3.346 1.261 -0.680 RESID 500 (E): 5.839 -0.006 -0.608 0.518 1.191 0.359 RESID 501 (K): 0.021 0.670 -0.400 -0.728 0.058 0.870 RESID 502 (K): 2.304 0.163 -1.565 -1.843 0.982 0.437 RESID 503 (A): 0.661 -0.176 -1.841 -1.057 0.546 -0.264 RESID 504 (R): -0.431 -0.018 -1.720 -1.705 0.468 -0.484 RESID 505 (Q): 2.444 0.665 -0.751 -1.186 1.079 0.065 RESID 506 (I): 5.281 0.040 -0.492 0.063 -0.222 0.524 RESID 507 (G): 7.183 ----- 0.274 0.364 ----- 0.112 RESID 508 (E): -0.687 -0.283 0.361 1.473 1.211 -0.239 RESID 509 (A): 1.769 -0.175 -0.246 -0.041 -1.100 0.722 RESID 510 (R): 1.739 0.551 -1.472 -2.289 1.780 -0.481 RESID 511 (A): 5.093 ----- -0.383 -0.280 0.017 0.381 RESID 512 (Q): -0.589 0.014 1.513 1.144 2.315 0.593 RESID 513 (R): 1.761 -0.177 0.366 0.348 0.481 0.547 DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 105 Average Difference: -0.249 +/- 3.068 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 120 Average Difference: -0.058 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 110 Average Difference: 0.010 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 112 Average Difference: -0.241 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 99 Average Difference: -0.327 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 105 Average Difference: -0.074 +/- 0.524 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.395 -0.496 RESID 401 (I): C 171.766 171.766 175.440 -3.674 RESID 401 (I): CA 60.690 60.690 60.240 0.450 RESID 401 (I): CB 38.966 38.966 37.444 1.522 RESID 402 (L): N 126.710 126.710 121.881 4.829 RESID 402 (L): HA 4.481 4.481 4.219 0.262 RESID 402 (L): C 176.274 176.274 176.340 -0.066 RESID 402 (L): CA 55.116 55.116 55.954 -0.838 RESID 402 (L): CB 42.739 42.739 42.717 0.022 RESID 402 (L): H 8.534 8.534 7.222 1.312 RESID 403 (L): N 125.297 125.297 120.272 5.025 RESID 403 (L): HA 4.416 4.416 4.268 0.148 RESID 403 (L): C 177.291 177.291 177.642 -0.351 RESID 403 (L): CA 55.240 55.240 54.684 0.555 RESID 403 (L): CB 42.533 42.533 40.641 1.892 RESID 403 (L): H 8.549 8.549 7.636 0.913 RESID 404 (V): N 121.507 121.507 119.587 1.920 RESID 404 (V): HA 4.133 4.133 3.951 0.182 RESID 404 (V): C 176.497 176.497 176.074 0.423 RESID 404 (V): CA 62.923 62.923 63.816 -0.893 RESID 404 (V): CB 32.845 32.845 32.250 0.595 RESID 404 (V): H 8.245 8.245 7.644 0.601 RESID 405 (S): N 118.255 118.255 115.372 2.883 RESID 405 (S): HA 4.461 4.461 4.654 -0.193 RESID 405 (S): C 175.239 175.239 173.332 1.907 RESID 405 (S): CA 58.912 58.912 57.281 1.631 RESID 405 (S): CB 63.797 63.797 65.253 -1.456 RESID 405 (S): H 8.364 8.364 7.740 0.624 RESID 406 (E): N 122.679 122.679 123.823 -1.144 RESID 406 (E): HA 4.337 4.337 4.301 0.036 RESID 406 (E): C 176.278 176.278 176.337 -0.059 RESID 406 (E): CA 56.211 56.211 56.898 -0.687 RESID 406 (E): CB 30.577 30.577 30.115 0.462 RESID 406 (E): H 8.373 8.373 8.596 -0.223 RESID 407 (M): N 122.781 122.781 127.316 -4.535 RESID 407 (M): C 176.304 176.304 175.301 1.003 RESID 407 (M): CA 56.496 56.496 55.224 1.272 RESID 407 (M): CB 32.794 32.794 32.382 0.412 RESID 407 (M): H 8.413 8.413 8.590 -0.177 RESID 408 (E): N 123.670 123.670 126.252 -2.582 RESID 408 (E): C 175.311 175.311 175.462 -0.151 RESID 408 (E): CA 56.228 56.228 56.008 0.220 RESID 408 (E): CB 33.082 33.082 31.341 1.741 RESID 408 (E): H 8.323 8.323 8.370 -0.047 RESID 409 (E): N 122.724 122.724 122.704 0.020 RESID 409 (E): HA 4.155 4.155 4.406 -0.251 RESID 409 (E): C 177.262 177.262 176.907 0.355 RESID 409 (E): CA 56.593 56.593 55.682 0.911 RESID 409 (E): CB 30.282 30.282 30.131 0.150 RESID 409 (E): H 8.471 8.471 8.520 -0.049 RESID 410 (L): N 121.404 121.404 121.313 0.091 RESID 410 (L): HA 4.249 4.249 4.219 0.030 RESID 410 (L): C 177.925 177.925 176.157 1.768 RESID 410 (L): CA 56.119 56.119 55.592 0.527 RESID 410 (L): CB 42.249 42.249 41.569 0.680 RESID 410 (L): H 8.100 8.100 8.261 -0.161 RESID 411 (K): N 119.826 119.826 118.416 1.410 RESID 411 (K): HA 4.227 4.227 4.148 0.079 RESID 411 (K): C 176.632 176.632 175.227 1.405 RESID 411 (K): CA 56.971 56.971 56.177 0.794 RESID 411 (K): CB 32.728 32.728 32.747 -0.019 RESID 411 (K): H 7.962 7.962 7.664 0.298 RESID 412 (A): N 122.563 122.563 126.038 -3.475 RESID 412 (A): HA 4.310 4.310 4.456 -0.146 RESID 412 (A): C 177.179 177.179 176.364 0.815 RESID 412 (A): CA 52.622 52.622 51.892 0.730 RESID 412 (A): CB 19.242 19.242 19.947 -0.705 RESID 412 (A): H 7.977 7.977 7.964 0.013 RESID 413 (N): N 118.010 118.010 118.052 -0.042 RESID 413 (N): HA 4.977 4.977 4.981 -0.004 RESID 413 (N): C 173.661 173.661 174.384 -0.723 RESID 413 (N): CA 51.441 51.441 50.449 0.993 RESID 413 (N): CB 39.319 39.319 39.007 0.312 RESID 413 (N): H 8.158 8.158 8.473 -0.315 RESID 414 (P): HA 4.463 4.463 4.511 -0.048 RESID 414 (P): C 177.000 177.000 176.239 0.761 RESID 414 (P): CA 63.826 63.826 62.314 1.512 RESID 414 (P): CB 32.296 32.296 31.581 0.715 RESID 415 (N): N 117.466 117.466 119.368 -1.902 RESID 415 (N): HA 4.766 4.766 4.615 0.151 RESID 415 (N): C 174.947 174.947 175.564 -0.617 RESID 415 (N): CA 53.594 53.594 52.805 0.789 RESID 415 (N): CB 38.968 38.968 38.493 0.475 RESID 415 (N): H 8.493 8.493 7.761 0.732 RESID 416 (R): N 121.674 121.674 122.676 -1.002 RESID 416 (R): C 176.283 176.283 175.649 0.634 RESID 416 (R): H 8.380 8.380 8.676 -0.296 RESID 417 (R): CA 56.858 56.858 56.529 0.329 RESID 418 (A): N 121.563 121.563 124.023 -2.460 RESID 418 (A): HA 5.141 5.141 3.981 1.160 RESID 418 (A): C 176.129 176.129 175.357 0.772 RESID 418 (A): CA 52.411 52.411 53.064 -0.653 RESID 418 (A): CB 20.792 20.792 17.808 2.984 RESID 418 (A): H 7.802 7.802 8.643 -0.841 RESID 419 (V): N 112.963 112.963 113.811 -0.848 RESID 419 (V): HA 4.578 4.578 4.291 0.287 RESID 419 (V): C 174.798 174.798 174.112 0.686 RESID 419 (V): CA 59.040 59.040 59.570 -0.530 RESID 419 (V): CB 36.746 36.746 34.567 2.179 RESID 419 (V): H 8.094 8.094 7.535 0.559 RESID 420 (G): N 108.327 108.327 106.456 1.871 RESID 420 (G): C 172.607 172.607 172.253 0.354 RESID 420 (G): CA 47.293 47.293 43.567 3.726 RESID 420 (G): H 6.735 6.735 8.334 -1.599 RESID 421 (T): N 115.084 115.084 116.360 -1.276 RESID 421 (T): HA 5.538 5.538 5.291 0.247 RESID 421 (T): C 173.094 173.094 174.610 -1.516 RESID 421 (T): CA 60.284 60.284 61.416 -1.132 RESID 421 (T): CB 72.626 72.626 71.740 0.886 RESID 421 (T): H 8.493 8.493 8.023 0.470 RESID 422 (V): N 123.561 123.561 124.755 -1.194 RESID 422 (V): HA 4.289 4.289 4.148 0.141 RESID 422 (V): C 176.668 176.668 176.483 0.185 RESID 422 (V): CA 62.373 62.373 62.870 -0.497 RESID 422 (V): CB 32.604 32.604 32.238 0.366 RESID 422 (V): H 8.909 8.909 8.917 -0.008 RESID 423 (I): N 129.529 129.529 123.586 5.943 RESID 423 (I): HA 4.191 4.191 4.325 -0.134 RESID 423 (I): C 175.489 175.489 176.096 -0.607 RESID 423 (I): CA 62.701 62.701 62.462 0.239 RESID 423 (I): CB 38.543 38.543 38.973 -0.430 RESID 423 (I): H 9.484 9.484 8.903 0.581 RESID 424 (E): N 115.134 115.134 118.025 -2.891 RESID 424 (E): HA 4.577 4.577 4.629 -0.052 RESID 424 (E): C 172.808 172.808 174.243 -1.435 RESID 424 (E): CA 55.145 55.145 54.746 0.399 RESID 424 (E): CB 32.739 32.739 33.218 -0.479 RESID 424 (E): H 7.507 7.507 8.110 -0.603 RESID 425 (A): N 123.872 123.872 123.727 0.145 RESID 425 (A): HA 5.054 5.054 4.913 0.141 RESID 425 (A): C 174.981 174.981 175.879 -0.898 RESID 425 (A): CA 52.580 52.580 51.542 1.038 RESID 425 (A): CB 23.205 23.205 21.909 1.296 RESID 425 (A): H 8.786 8.786 8.482 0.304 RESID 426 (K): N 116.507 116.507 122.555 -6.048 RESID 426 (K): HA 4.642 4.642 4.636 0.006 RESID 426 (K): C 172.964 172.964 173.944 -0.980 RESID 426 (K): CA 55.610 55.610 55.458 0.152 RESID 426 (K): CB 35.341 35.341 34.318 1.023 RESID 426 (K): H 8.811 8.811 8.628 0.183 RESID 427 (L): N 121.403 121.403 117.615 3.788 RESID 427 (L): HA 4.336 4.336 4.550 -0.214 RESID 427 (L): C 175.174 175.174 175.750 -0.576 RESID 427 (L): CA 54.409 54.409 54.633 -0.224 RESID 427 (L): CB 42.304 42.304 42.757 -0.453 RESID 427 (L): H 8.679 8.679 8.324 0.355 RESID 428 (D): N 129.184 129.184 122.803 6.381 RESID 428 (D): HA 4.869 4.869 4.857 0.012 RESID 428 (D): C 176.706 176.706 176.627 0.079 RESID 428 (D): CA 53.081 53.081 53.081 -0.000 RESID 428 (D): CB 44.915 44.915 43.681 1.234 RESID 428 (D): H 7.866 7.866 8.463 -0.597 RESID 429 (K): N 128.220 128.220 126.843 1.377 RESID 429 (K): HA 3.934 3.934 4.149 -0.215 RESID 429 (K): C 177.139 177.139 176.617 0.522 RESID 429 (K): CA 59.722 59.722 57.807 1.915 RESID 429 (K): CB 32.136 32.136 31.664 0.472 RESID 429 (K): H 9.075 9.075 8.823 0.252 RESID 430 (G): N 106.130 106.130 108.021 -1.891 RESID 430 (G): C 175.537 175.537 175.828 -0.291 RESID 430 (G): CA 45.719 45.719 45.259 0.460 RESID 430 (G): H 8.404 8.404 8.693 -0.289 RESID 431 (R): N 118.497 118.497 120.935 -2.438 RESID 431 (R): HA 4.473 4.473 4.416 0.057 RESID 431 (R): C 176.815 176.815 176.523 0.292 RESID 431 (R): CA 56.791 56.791 56.926 -0.135 RESID 431 (R): CB 32.896 32.896 31.239 1.657 RESID 431 (R): H 8.565 8.565 9.034 -0.469 RESID 432 (G): N 110.434 110.434 106.191 4.243 RESID 432 (G): C 171.330 171.330 171.525 -0.195 RESID 432 (G): CA 44.341 44.341 44.283 0.058 RESID 432 (G): H 8.430 8.430 7.777 0.653 RESID 433 (P): HA 4.473 4.473 4.489 -0.016 RESID 433 (P): C 176.837 176.837 175.665 1.172 RESID 433 (P): CA 64.075 64.075 63.337 0.738 RESID 433 (P): CB 32.588 32.588 31.090 1.498 RESID 434 (V): N 125.536 125.536 119.888 5.648 RESID 434 (V): HA 4.847 4.847 5.423 -0.576 RESID 434 (V): C 174.210 174.210 174.210 0.000 RESID 434 (V): CA 60.942 60.942 58.753 2.189 RESID 434 (V): CB 35.629 35.629 35.501 0.128 RESID 434 (V): H 9.393 9.393 8.358 1.035 RESID 435 (A): N 122.274 122.274 125.069 -2.795 RESID 435 (A): HA 5.141 5.141 4.992 0.149 RESID 435 (A): C 175.185 175.185 176.313 -1.128 RESID 435 (A): CA 50.583 50.583 50.939 -0.356 RESID 435 (A): CB 23.358 23.358 21.638 1.720 RESID 435 (A): H 7.862 7.862 8.344 -0.482 RESID 436 (T): N 120.389 120.389 122.606 -2.217 RESID 436 (T): HA 5.075 5.075 5.157 -0.082 RESID 436 (T): C 173.384 173.384 174.187 -0.803 RESID 436 (T): CA 62.266 62.266 61.938 0.328 RESID 436 (T): CB 68.601 68.601 68.956 -0.355 RESID 436 (T): H 9.300 9.300 8.634 0.666 RESID 437 (L): N 129.246 129.246 123.908 5.338 RESID 437 (L): HA 4.963 4.963 4.946 0.017 RESID 437 (L): C 174.427 174.427 174.135 0.292 RESID 437 (L): CA 53.254 53.254 53.239 0.015 RESID 437 (L): CB 43.704 43.704 44.672 -0.968 RESID 437 (L): H 9.741 9.741 9.217 0.524 RESID 438 (L): N 121.565 121.565 121.715 -0.150 RESID 438 (L): HA 4.498 4.498 5.085 -0.587 RESID 438 (L): C 176.449 176.449 175.295 1.154 RESID 438 (L): CA 53.668 53.668 53.278 0.390 RESID 438 (L): CB 44.206 44.206 43.464 0.742 RESID 438 (L): H 9.071 9.071 8.303 0.768 RESID 439 (V): N 129.389 129.389 127.026 2.363 RESID 439 (V): HA 3.884 3.884 4.388 -0.504 RESID 439 (V): C 176.014 176.014 174.736 1.278 RESID 439 (V): CA 64.536 64.536 62.459 2.077 RESID 439 (V): CB 31.478 31.478 33.393 -1.915 RESID 439 (V): H 8.876 8.876 8.057 0.819 RESID 440 (Q): N 127.140 127.140 127.632 -0.492 RESID 440 (Q): HA 4.563 4.563 4.356 0.207 RESID 440 (Q): C 175.808 175.808 175.850 -0.042 RESID 440 (Q): CA 56.943 56.943 57.059 -0.115 RESID 440 (Q): CB 30.785 30.785 29.587 1.198 RESID 440 (Q): H 9.668 9.668 8.684 0.984 RESID 441 (A): N 121.269 121.269 120.729 0.540 RESID 441 (A): HA 4.457 4.457 4.168 0.289 RESID 441 (A): C 175.327 175.327 177.306 -1.979 RESID 441 (A): CA 52.156 52.156 53.698 -1.542 RESID 441 (A): CB 22.033 22.033 18.717 3.316 RESID 441 (A): H 7.953 7.953 8.256 -0.303 RESID 442 (G): N 107.036 107.036 104.370 2.666 RESID 442 (G): C 171.699 171.699 173.108 -1.409 RESID 442 (G): CA 44.880 44.880 45.470 -0.590 RESID 442 (G): H 8.432 8.432 7.942 0.490 RESID 443 (T): N 110.749 110.749 115.579 -4.830 RESID 443 (T): HA 5.415 5.415 4.781 0.634 RESID 443 (T): C 173.088 173.088 173.098 -0.010 RESID 443 (T): CA 61.276 61.276 61.606 -0.330 RESID 443 (T): CB 72.206 72.206 72.318 -0.112 RESID 443 (T): H 7.749 7.749 7.940 -0.191 RESID 444 (L): N 130.790 130.790 125.804 4.986 RESID 444 (L): HA 4.547 4.547 4.741 -0.194 RESID 444 (L): C 174.350 174.350 174.616 -0.266 RESID 444 (L): CA 53.849 53.849 53.664 0.185 RESID 444 (L): CB 46.043 46.043 44.451 1.592 RESID 444 (L): H 9.181 9.181 9.148 0.033 RESID 445 (K): N 125.446 125.446 124.564 0.882 RESID 445 (K): HA 5.111 5.111 5.055 0.056 RESID 445 (K): C 176.354 176.354 175.714 0.640 RESID 445 (K): CA 55.145 55.145 54.317 0.828 RESID 445 (K): CB 35.861 35.861 36.768 -0.907 RESID 445 (K): H 9.093 9.093 8.446 0.647 RESID 446 (V): N 119.855 119.855 120.788 -0.933 RESID 446 (V): HA 3.399 3.399 3.855 -0.456 RESID 446 (V): C 176.855 176.855 176.063 0.792 RESID 446 (V): CA 65.721 65.721 63.507 2.214 RESID 446 (V): CB 31.829 31.829 31.572 0.257 RESID 446 (V): H 7.610 7.610 8.700 -1.090 RESID 447 (G): N 116.956 116.956 113.519 3.437 RESID 447 (G): C 174.492 174.492 174.119 0.373 RESID 447 (G): CA 44.692 44.692 45.343 -0.651 RESID 447 (G): H 9.215 9.215 9.048 0.167 RESID 448 (D): N 123.061 123.061 122.546 0.515 RESID 448 (D): HA 4.990 4.990 5.117 -0.127 RESID 448 (D): C 174.800 174.800 174.056 0.744 RESID 448 (D): CA 53.729 53.729 51.731 1.998 RESID 448 (D): CB 40.529 40.529 42.842 -2.313 RESID 448 (D): H 8.114 8.114 7.647 0.467 RESID 449 (P): HA 5.053 5.053 5.012 0.041 RESID 449 (P): C 175.965 175.965 176.310 -0.345 RESID 449 (P): CA 62.189 62.189 63.102 -0.913 RESID 449 (P): CB 31.562 31.562 31.660 -0.098 RESID 450 (I): N 119.436 119.436 119.807 -0.371 RESID 450 (I): HA 5.297 5.297 4.712 0.585 RESID 450 (I): C 173.654 173.654 173.949 -0.295 RESID 450 (I): CA 59.550 59.550 59.002 0.548 RESID 450 (I): CB 43.329 43.329 42.102 1.227 RESID 450 (I): H 8.655 8.655 8.908 -0.253 RESID 451 (V): N 124.081 124.081 122.260 1.821 RESID 451 (V): HA 4.667 4.667 5.181 -0.514 RESID 451 (V): C 175.310 175.310 173.846 1.464 RESID 451 (V): CA 61.888 61.888 59.840 2.048 RESID 451 (V): CB 34.196 34.196 34.549 -0.353 RESID 451 (V): H 8.634 8.634 8.018 0.616 RESID 452 (V): N 124.711 124.711 128.273 -3.562 RESID 452 (V): HA 4.892 4.892 4.595 0.297 RESID 452 (V): C 174.357 174.357 176.193 -1.836 RESID 452 (V): CA 59.552 59.552 60.485 -0.933 RESID 452 (V): CB 33.000 33.000 33.930 -0.930 RESID 452 (V): H 8.188 8.188 9.227 -1.039 RESID 453 (G): N 115.346 115.346 117.916 -2.570 RESID 453 (G): C 175.882 175.882 174.903 0.979 RESID 453 (G): CA 47.190 47.190 46.272 0.918 RESID 453 (G): H 8.624 8.624 8.893 -0.269 RESID 454 (T): N 118.350 118.350 110.568 7.782 RESID 454 (T): HA 4.542 4.542 3.855 0.687 RESID 454 (T): C 174.449 174.449 173.830 0.619 RESID 454 (T): CA 61.494 61.494 64.127 -2.633 RESID 454 (T): CB 69.003 69.003 67.859 1.144 RESID 454 (T): H 9.178 9.178 8.663 0.515 RESID 455 (T): N 118.515 118.515 118.026 0.489 RESID 455 (T): HA 5.069 5.069 4.700 0.369 RESID 455 (T): C 172.905 172.905 172.905 0.000 RESID 455 (T): CA 60.249 60.249 61.327 -1.078 RESID 455 (T): CB 70.321 70.321 70.805 -0.484 RESID 455 (T): H 8.861 8.861 7.647 1.214 RESID 456 (Y): N 118.020 118.020 123.567 -5.547 RESID 456 (Y): HA 5.469 5.469 5.615 -0.146 RESID 456 (Y): C 173.540 173.540 174.420 -0.880 RESID 456 (Y): CA 56.060 56.060 55.001 1.060 RESID 456 (Y): CB 40.429 40.429 40.999 -0.570 RESID 456 (Y): H 8.963 8.963 8.456 0.507 RESID 457 (G): N 105.066 105.066 109.347 -4.281 RESID 457 (G): C 171.432 171.432 171.835 -0.403 RESID 457 (G): CA 45.962 45.962 45.237 0.725 RESID 457 (G): H 8.628 8.628 9.305 -0.677 RESID 458 (R): N 122.757 122.757 120.317 2.440 RESID 458 (R): HA 5.177 5.177 5.188 -0.011 RESID 458 (R): C 175.536 175.536 175.346 0.190 RESID 458 (R): CA 54.985 54.985 54.547 0.438 RESID 458 (R): CB 32.991 32.991 34.645 -1.653 RESID 458 (R): H 7.718 7.718 8.573 -0.855 RESID 459 (V): N 122.971 122.971 128.459 -5.488 RESID 459 (V): HA 3.794 3.794 4.377 -0.583 RESID 459 (V): C 177.039 177.039 176.463 0.576 RESID 459 (V): CA 64.846 64.846 63.996 0.850 RESID 459 (V): CB 31.687 31.687 31.609 0.078 RESID 459 (V): H 8.537 8.537 8.703 -0.166 RESID 460 (R): N 132.495 132.495 130.424 2.071 RESID 460 (R): HA 4.406 4.406 4.343 0.063 RESID 460 (R): C 175.346 175.346 175.276 0.070 RESID 460 (R): CA 57.357 57.357 57.490 -0.133 RESID 460 (R): CB 30.860 30.860 31.424 -0.564 RESID 460 (R): H 8.795 8.795 8.824 -0.029 RESID 461 (A): N 119.625 119.625 117.701 1.924 RESID 461 (A): HA 4.442 4.442 4.506 -0.064 RESID 461 (A): C 174.955 174.955 175.353 -0.398 RESID 461 (A): CA 51.575 51.575 50.822 0.753 RESID 461 (A): CB 21.596 21.596 21.763 -0.167 RESID 461 (A): H 7.486 7.486 8.226 -0.740 RESID 462 (M): N 118.846 118.846 122.041 -3.195 RESID 462 (M): HA 5.278 5.278 4.776 0.502 RESID 462 (M): C 174.393 174.393 174.316 0.077 RESID 462 (M): CA 55.208 55.208 53.833 1.375 RESID 462 (M): CB 37.847 37.847 35.383 2.464 RESID 462 (M): H 8.608 8.608 8.361 0.247 RESID 463 (V): N 121.950 121.950 127.794 -5.844 RESID 463 (V): HA 4.975 4.975 5.104 -0.129 RESID 463 (V): C 175.852 175.852 175.009 0.843 RESID 463 (V): CA 60.262 60.262 59.406 0.856 RESID 463 (V): CB 35.492 35.492 33.984 1.508 RESID 463 (V): H 8.768 8.768 9.067 -0.299 RESID 464 (N): N 123.438 123.438 124.507 -1.069 RESID 464 (N): HA 5.032 5.032 5.045 -0.013 RESID 464 (N): C 176.659 176.659 176.553 0.106 RESID 464 (N): CA 51.436 51.436 51.792 -0.356 RESID 464 (N): CB 39.095 39.095 40.535 -1.440 RESID 464 (N): H 8.765 8.765 8.647 0.118 RESID 465 (D): N 117.873 117.873 119.473 -1.600 RESID 465 (D): HA 4.395 4.395 4.372 0.023 RESID 465 (D): C 177.198 177.198 176.938 0.260 RESID 465 (D): CA 56.335 56.335 56.798 -0.463 RESID 465 (D): CB 39.901 39.901 40.059 -0.158 RESID 465 (D): H 9.043 9.043 8.360 0.683 RESID 466 (S): N 114.151 114.151 115.209 -1.058 RESID 466 (S): HA 4.703 4.703 4.432 0.271 RESID 466 (S): C 174.942 174.942 175.517 -0.575 RESID 466 (S): CA 58.281 58.281 59.698 -1.417 RESID 466 (S): CB 63.943 63.943 64.375 -0.432 RESID 466 (S): H 7.811 7.811 8.769 -0.958 RESID 467 (G): N 109.342 109.342 109.379 -0.037 RESID 467 (G): C 174.075 174.075 173.162 0.913 RESID 467 (G): CA 45.700 45.700 45.058 0.642 RESID 467 (G): H 8.317 8.317 8.056 0.261 RESID 468 (R): N 120.971 120.971 118.696 2.275 RESID 468 (R): HA 4.461 4.461 4.568 -0.107 RESID 468 (R): C 175.624 175.624 174.995 0.629 RESID 468 (R): CA 55.003 55.003 54.445 0.558 RESID 468 (R): CB 31.231 31.231 32.730 -1.499 RESID 468 (R): H 7.861 7.861 7.651 0.210 RESID 469 (R): N 123.800 123.800 125.370 -1.570 RESID 469 (R): HA 4.861 4.861 4.993 -0.132 RESID 469 (R): C 177.027 177.027 176.088 0.939 RESID 469 (R): CA 56.566 56.566 56.244 0.322 RESID 469 (R): CB 30.274 30.274 30.323 -0.049 RESID 469 (R): H 8.631 8.631 8.524 0.107 RESID 470 (V): N 117.176 117.176 123.334 -6.158 RESID 470 (V): HA 4.772 4.772 4.766 0.006 RESID 470 (V): C 175.117 175.117 174.127 0.990 RESID 470 (V): CA 59.521 59.521 59.672 -0.151 RESID 470 (V): CB 35.763 35.763 35.885 -0.122 RESID 470 (V): H 8.283 8.283 8.739 -0.456 RESID 471 (K): N 118.230 118.230 116.625 1.605 RESID 471 (K): HA 4.541 4.541 4.450 0.091 RESID 471 (K): C 176.123 176.123 175.538 0.585 RESID 471 (K): CA 56.730 56.730 57.030 -0.300 RESID 471 (K): CB 34.015 34.015 33.916 0.099 RESID 471 (K): H 8.757 8.757 8.354 0.403 RESID 472 (E): N 115.807 115.807 118.627 -2.820 RESID 472 (E): HA 5.285 5.285 5.131 0.154 RESID 472 (E): C 173.673 173.673 174.421 -0.748 RESID 472 (E): CA 54.554 54.554 55.493 -0.939 RESID 472 (E): CB 33.394 33.394 32.666 0.728 RESID 472 (E): H 7.447 7.447 7.520 -0.073 RESID 473 (A): N 123.402 123.402 126.934 -3.532 RESID 473 (A): HA 4.752 4.752 4.762 -0.010 RESID 473 (A): C 175.198 175.198 175.146 0.052 RESID 473 (A): CA 52.284 52.284 51.015 1.269 RESID 473 (A): CB 23.482 23.482 23.269 0.213 RESID 473 (A): H 9.133 9.133 9.059 0.074 RESID 474 (G): N 111.104 111.104 107.459 3.645 RESID 474 (G): C 170.713 170.713 172.340 -1.627 RESID 474 (G): CA 43.689 43.689 42.099 1.590 RESID 474 (G): H 7.946 7.946 8.587 -0.641 RESID 475 (P): HA 4.311 4.311 4.494 -0.183 RESID 475 (P): C 177.714 177.714 177.366 0.348 RESID 475 (P): CA 63.737 63.737 62.860 0.877 RESID 475 (P): CB 32.731 32.731 32.306 0.425 RESID 476 (S): N 112.937 112.937 114.021 -1.084 RESID 476 (S): HA 4.112 4.112 4.070 0.042 RESID 476 (S): C 173.248 173.248 173.451 -0.203 RESID 476 (S): CA 60.499 60.499 59.530 0.969 RESID 476 (S): CB 62.436 62.436 62.889 -0.453 RESID 476 (S): H 8.696 8.696 8.724 -0.028 RESID 477 (M): N 121.086 121.086 120.782 0.304 RESID 477 (M): HA 4.998 4.998 4.992 0.006 RESID 477 (M): CA 53.511 53.511 53.028 0.483 RESID 477 (M): CB 34.476 34.476 35.618 -1.143 RESID 477 (M): H 8.033 8.033 7.498 0.535 RESID 478 (P): HA 5.390 5.390 5.350 0.040 RESID 478 (P): C 177.707 177.707 176.124 1.583 RESID 478 (P): CA 62.194 62.194 62.433 -0.239 RESID 478 (P): CB 31.662 31.662 31.396 0.266 RESID 479 (V): N 116.453 116.453 116.998 -0.545 RESID 479 (V): HA 4.948 4.948 4.788 0.160 RESID 479 (V): C 173.456 173.456 173.586 -0.130 RESID 479 (V): CA 58.807 58.807 59.719 -0.912 RESID 479 (V): CB 36.283 36.283 36.197 0.087 RESID 479 (V): H 8.824 8.824 8.794 0.030 RESID 480 (E): N 124.770 124.770 122.322 2.448 RESID 480 (E): HA 5.167 5.167 5.333 -0.166 RESID 480 (E): C 177.424 177.424 175.839 1.585 RESID 480 (E): CA 55.139 55.139 54.061 1.078 RESID 480 (E): CB 31.745 31.745 32.408 -0.663 RESID 480 (E): H 9.124 9.124 9.089 0.035 RESID 481 (I): N 120.936 120.936 122.835 -1.899 RESID 481 (I): HA 5.706 5.706 5.338 0.368 RESID 481 (I): C 175.572 175.572 175.137 0.435 RESID 481 (I): CA 58.807 58.807 59.075 -0.268 RESID 481 (I): CB 42.002 42.002 40.864 1.138 RESID 481 (I): H 9.392 9.392 8.592 0.800 RESID 482 (T): N 110.801 110.801 110.818 -0.017 RESID 482 (T): HA 4.879 4.879 5.320 -0.441 RESID 482 (T): C 175.338 175.338 175.190 0.148 RESID 482 (T): CA 59.659 59.659 59.926 -0.267 RESID 482 (T): CB 71.259 71.259 72.307 -1.048 RESID 482 (T): H 7.750 7.750 8.002 -0.252 RESID 483 (G): N 107.028 107.028 108.590 -1.562 RESID 483 (G): C 175.915 175.915 174.014 1.901 RESID 483 (G): CA 44.838 44.838 46.248 -1.410 RESID 483 (G): H 9.118 9.118 8.799 0.319 RESID 484 (L): N 119.085 119.085 121.161 -2.076 RESID 484 (L): HA 4.438 4.438 4.302 0.136 RESID 484 (L): C 177.210 177.210 176.514 0.696 RESID 484 (L): CA 54.843 54.843 55.153 -0.310 RESID 484 (L): CB 42.905 42.905 42.518 0.387 RESID 484 (L): H 7.635 7.635 8.158 -0.523 RESID 485 (H): N 117.566 117.566 115.522 2.044 RESID 485 (H): HA 4.206 4.206 4.299 -0.093 RESID 485 (H): C 173.625 173.625 173.585 0.040 RESID 485 (H): CA 58.759 58.759 56.920 1.839 RESID 485 (H): CB 28.844 28.844 29.421 -0.577 RESID 485 (H): H 8.685 8.685 8.148 0.537 RESID 486 (D): N 115.776 115.776 116.580 -0.804 RESID 486 (D): HA 4.821 4.821 4.610 0.211 RESID 486 (D): C 172.539 172.539 173.783 -1.244 RESID 486 (D): CA 51.249 51.249 52.746 -1.497 RESID 486 (D): CB 44.172 44.172 43.138 1.034 RESID 486 (D): H 7.558 7.558 7.871 -0.313 RESID 487 (V): N 119.107 119.107 119.449 -0.342 RESID 487 (V): HA 3.923 3.923 4.489 -0.566 RESID 487 (V): C 175.504 175.504 174.335 1.169 RESID 487 (V): CA 61.101 61.101 59.879 1.222 RESID 487 (V): CB 32.566 32.566 32.626 -0.059 RESID 487 (V): H 8.694 8.694 8.300 0.394 RESID 488 (P): HA 4.848 4.848 4.606 0.242 RESID 488 (P): C 172.542 172.542 175.707 -3.165 RESID 488 (P): CA 62.379 62.379 61.707 0.672 RESID 488 (P): CB 32.218 32.218 32.972 -0.754 RESID 489 (Q): N 115.692 115.692 117.837 -2.145 RESID 489 (Q): HA 4.471 4.471 4.548 -0.077 RESID 489 (Q): C 175.929 175.929 175.451 0.478 RESID 489 (Q): CA 54.200 54.200 54.432 -0.232 RESID 489 (Q): CB 31.296 31.296 31.930 -0.634 RESID 489 (Q): H 8.688 8.688 8.340 0.348 RESID 490 (A): N 124.403 124.403 124.118 0.285 RESID 490 (A): HA 3.654 3.654 4.143 -0.489 RESID 490 (A): C 178.604 178.604 178.272 0.332 RESID 490 (A): CA 53.976 53.976 53.180 0.796 RESID 490 (A): CB 17.894 17.894 18.830 -0.936 RESID 490 (A): H 8.660 8.660 8.606 0.054 RESID 491 (G): N 112.651 112.651 112.871 -0.220 RESID 491 (G): C 174.870 174.870 174.209 0.661 RESID 491 (G): CA 44.979 44.979 45.393 -0.414 RESID 491 (G): H 9.116 9.116 9.033 0.083 RESID 492 (D): N 121.686 121.686 120.871 0.815 RESID 492 (D): HA 4.602 4.602 4.886 -0.284 RESID 492 (D): C 175.548 175.548 174.519 1.029 RESID 492 (D): CA 55.636 55.636 52.903 2.733 RESID 492 (D): CB 41.879 41.879 42.981 -1.102 RESID 492 (D): H 8.171 8.171 7.557 0.614 RESID 493 (R): N 119.848 119.848 118.204 1.644 RESID 493 (R): HA 5.116 5.116 5.433 -0.317 RESID 493 (R): C 176.668 176.668 175.966 0.702 RESID 493 (R): CA 54.893 54.893 54.580 0.313 RESID 493 (R): CB 31.540 31.540 33.088 -1.548 RESID 493 (R): H 8.863 8.863 8.492 0.371 RESID 494 (F): N 119.514 119.514 117.762 1.752 RESID 494 (F): HA 6.168 6.168 5.388 0.780 RESID 494 (F): C 173.470 173.470 173.290 0.180 RESID 494 (F): CA 54.772 54.772 55.388 -0.616 RESID 494 (F): CB 45.207 45.207 43.087 2.120 RESID 494 (F): H 8.565 8.565 8.859 -0.294 RESID 495 (M): N 118.693 118.693 120.619 -1.926 RESID 495 (M): HA 5.158 5.158 4.862 0.296 RESID 495 (M): C 174.326 174.326 173.846 0.480 RESID 495 (M): CA 55.320 55.320 54.661 0.659 RESID 495 (M): CB 37.170 37.170 36.425 0.745 RESID 495 (M): H 8.951 8.951 9.099 -0.148 RESID 496 (V): N 123.902 123.902 127.714 -3.812 RESID 496 (V): HA 4.869 4.869 4.394 0.475 RESID 496 (V): C 175.617 175.617 174.406 1.211 RESID 496 (V): CA 62.391 62.391 61.310 1.081 RESID 496 (V): CB 33.351 33.351 32.618 0.733 RESID 496 (V): H 8.244 8.244 8.509 -0.265 RESID 497 (F): N 126.640 126.640 129.425 -2.785 RESID 497 (F): HA 4.857 4.857 4.673 0.184 RESID 497 (F): C 174.282 174.282 174.747 -0.465 RESID 497 (F): CA 57.527 57.527 57.053 0.474 RESID 497 (F): CB 42.877 42.877 40.815 2.062 RESID 497 (F): H 8.247 8.247 8.615 -0.368 RESID 498 (E): N 120.485 120.485 126.665 -6.180 RESID 498 (E): HA 4.274 4.274 4.398 -0.124 RESID 498 (E): C 175.443 175.443 175.199 0.244 RESID 498 (E): CA 57.167 57.167 55.282 1.885 RESID 498 (E): CB 29.824 29.824 31.746 -1.922 RESID 498 (E): H 8.665 8.665 8.098 0.568 RESID 499 (D): N 119.698 119.698 124.212 -4.514 RESID 499 (D): HA 4.706 4.706 4.638 0.068 RESID 499 (D): CA 53.597 53.597 56.476 -2.879 RESID 499 (D): CB 42.242 42.242 42.471 -0.229 RESID 499 (D): H 8.157 8.157 8.857 -0.700 RESID 500 (E): N 123.477 123.477 119.575 3.902 RESID 500 (E): HA 4.172 4.172 3.951 0.221 RESID 500 (E): C 177.182 177.182 178.186 -1.004 RESID 500 (E): CA 58.131 58.131 59.085 -0.954 RESID 500 (E): CB 29.985 29.985 29.145 0.840 RESID 500 (E): H 8.880 8.880 8.641 0.239 RESID 501 (K): N 121.327 121.327 120.341 0.986 RESID 501 (K): HA 4.785 4.785 3.938 0.847 RESID 501 (K): C 177.994 177.994 178.185 -0.191 RESID 501 (K): CA 58.206 58.206 59.812 -1.607 RESID 501 (K): CB 32.096 32.096 32.127 -0.030 RESID 501 (K): H 8.424 8.424 8.388 0.036 RESID 502 (K): N 120.707 120.707 119.232 1.475 RESID 502 (K): HA 4.171 4.171 3.979 0.192 RESID 502 (K): C 177.100 177.100 178.700 -1.600 RESID 502 (K): CA 57.241 57.241 59.024 -1.783 RESID 502 (K): CB 32.595 32.595 32.268 0.327 RESID 502 (K): H 8.091 8.091 7.488 0.603 RESID 503 (A): N 122.298 122.298 122.194 0.104 RESID 503 (A): HA 3.924 3.924 4.006 -0.082 RESID 503 (A): C 177.986 177.986 179.678 -1.692 RESID 503 (A): CA 53.771 53.771 55.266 -1.495 RESID 503 (A): CB 18.791 18.791 18.135 0.656 RESID 503 (A): H 7.861 7.861 8.076 -0.215 RESID 504 (R): N 118.387 118.387 118.626 -0.239 RESID 504 (R): HA 3.782 3.782 4.029 -0.247 RESID 504 (R): C 176.796 176.796 179.097 -2.301 RESID 504 (R): CA 57.397 57.397 58.618 -1.221 RESID 504 (R): CB 30.329 30.329 29.827 0.502 RESID 504 (R): H 8.050 8.050 7.828 0.222 RESID 505 (Q): N 119.977 119.977 118.394 1.583 RESID 505 (Q): HA 4.729 4.729 4.092 0.637 RESID 505 (Q): C 177.193 177.193 178.424 -1.231 RESID 505 (Q): CA 57.228 57.228 58.230 -1.002 RESID 505 (Q): CB 29.115 29.115 28.607 0.508 RESID 505 (Q): H 8.094 8.094 7.497 0.597 RESID 506 (I): N 121.055 121.055 116.943 4.112 RESID 506 (I): HA 4.024 4.024 3.931 0.093 RESID 506 (I): C 177.411 177.411 177.069 0.342 RESID 506 (I): CA 62.366 62.366 62.939 -0.573 RESID 506 (I): CB 37.954 37.954 38.641 -0.687 RESID 506 (I): H 8.079 8.079 8.377 -0.298 RESID 507 (G): N 110.948 110.948 107.257 3.691 RESID 507 (G): C 174.601 174.601 174.872 -0.271 RESID 507 (G): CA 46.128 46.128 44.958 1.170 RESID 507 (G): H 8.412 8.412 8.035 0.377 RESID 508 (E): N 120.252 120.252 121.192 -0.940 RESID 508 (E): HA 4.229 4.229 4.245 -0.016 RESID 508 (E): C 176.867 176.867 176.486 0.381 RESID 508 (E): CA 57.458 57.458 56.410 1.048 RESID 508 (E): CB 30.096 30.096 30.275 -0.179 RESID 508 (E): H 8.256 8.256 8.603 -0.347 RESID 509 (A): N 124.066 124.066 121.117 2.949 RESID 509 (A): HA 4.323 4.323 3.992 0.331 RESID 509 (A): C 177.758 177.758 175.808 1.950 RESID 509 (A): CA 53.013 53.013 53.244 -0.231 RESID 509 (A): CB 19.054 19.054 18.201 0.853 RESID 509 (A): H 8.177 8.177 7.635 0.542 RESID 510 (R): N 119.208 119.208 117.269 1.939 RESID 510 (R): HA 4.314 4.314 4.465 -0.151 RESID 510 (R): C 175.770 175.770 174.872 0.898 RESID 510 (R): CA 56.569 56.569 55.270 1.299 RESID 510 (R): CB 30.565 30.565 31.649 -1.084 RESID 510 (R): H 8.218 8.218 8.238 -0.020 RESID 511 (A): N 125.888 125.888 125.491 0.397 RESID 511 (A): C 177.589 177.589 177.128 0.461 RESID 511 (A): CA 52.707 52.707 51.418 1.289 RESID 511 (A): CB 19.244 19.244 18.462 0.782 RESID 511 (A): H 8.441 8.441 8.612 -0.171 RESID 512 (Q): N 119.628 119.628 122.597 -2.969 RESID 512 (Q): HA 4.373 4.373 4.332 0.041 RESID 512 (Q): C 175.828 175.828 175.512 0.316 RESID 512 (Q): CA 55.972 55.972 56.078 -0.105 RESID 512 (Q): CB 29.605 29.605 29.488 0.117 RESID 512 (Q): H 8.376 8.376 8.418 -0.042 RESID 513 (R): N 122.345 122.345 119.958 2.387 RESID 513 (R): HA 4.348 4.348 4.431 -0.083 RESID 513 (R): C 175.344 175.344 175.355 -0.011 RESID 513 (R): CA 56.302 56.302 55.779 0.522 RESID 513 (R): CB 30.748 30.748 30.907 -0.160 RESID 513 (R): H 8.314 8.314 8.592 -0.278 N HA C CA CB H RESID 402 (L): 4.829 0.262 -0.066 -0.838 0.022 1.312 RESID 403 (L): 5.025 0.148 -0.351 0.555 1.892 0.913 RESID 404 (V): 1.920 0.182 0.423 -0.893 0.595 0.601 RESID 405 (S): 2.883 -0.193 1.907 1.631 -1.456 0.624 RESID 406 (E): -1.144 0.036 -0.059 -0.687 0.462 -0.223 RESID 407 (M): -4.535 ----- 1.003 1.272 0.412 -0.177 RESID 408 (E): -2.582 ----- -0.151 0.220 1.741 -0.047 RESID 409 (E): 0.020 -0.251 0.355 0.911 0.150 -0.049 RESID 410 (L): 0.091 0.030 1.768 0.527 0.680 -0.161 RESID 411 (K): 1.410 0.079 1.405 0.794 -0.019 0.298 RESID 412 (A): -3.475 -0.146 0.815 0.730 -0.705 0.013 RESID 413 (N): -0.042 -0.004 -0.723 0.993 0.312 -0.315 RESID 414 (P): ----- -0.048 0.761 1.512 0.715 ----- RESID 415 (N): -1.902 0.151 -0.617 0.789 0.475 0.732 RESID 416 (R): -1.002 ----- 0.634 ----- ----- -0.296 RESID 417 (R): ----- ----- ----- 0.329 ----- ----- RESID 418 (A): -2.460 1.160 0.772 -0.653 2.984 -0.841 RESID 419 (V): -0.848 0.287 0.686 -0.530 2.179 0.559 RESID 420 (G): 1.871 ----- 0.354 3.726 ----- -1.599 RESID 421 (T): -1.276 0.247 -1.516 -1.132 0.886 0.470 RESID 422 (V): -1.194 0.141 0.185 -0.497 0.366 -0.008 RESID 423 (I): 5.943 -0.134 -0.607 0.239 -0.430 0.581 RESID 424 (E): -2.891 -0.052 -1.435 0.399 -0.479 -0.603 RESID 425 (A): 0.145 0.141 -0.898 1.038 1.296 0.304 RESID 426 (K): -6.048 0.006 -0.980 0.152 1.023 0.183 RESID 427 (L): 3.788 -0.214 -0.576 -0.224 -0.453 0.355 RESID 428 (D): 6.381 0.012 0.079 -0.000 1.234 -0.597 RESID 429 (K): 1.377 -0.215 0.522 1.915 0.472 0.252 RESID 430 (G): -1.891 ----- -0.291 0.460 ----- -0.289 RESID 431 (R): -2.438 0.057 0.292 -0.135 1.657 -0.469 RESID 432 (G): 4.243 ----- -0.195 0.058 ----- 0.653 RESID 433 (P): ----- -0.016 1.172 0.738 1.498 ----- RESID 434 (V): 5.648 -0.576 0.000 2.189 0.128 1.035 RESID 435 (A): -2.795 0.149 -1.128 -0.356 1.720 -0.482 RESID 436 (T): -2.217 -0.082 -0.803 0.328 -0.355 0.666 RESID 437 (L): 5.338 0.017 0.292 0.015 -0.968 0.524 RESID 438 (L): -0.150 -0.587 1.154 0.390 0.742 0.768 RESID 439 (V): 2.363 -0.504 1.278 2.077 -1.915 0.819 RESID 440 (Q): -0.492 0.207 -0.042 -0.115 1.198 0.984 RESID 441 (A): 0.540 0.289 -1.979 -1.542 3.316 -0.303 RESID 442 (G): 2.666 ----- -1.409 -0.590 ----- 0.490 RESID 443 (T): -4.830 0.634 -0.010 -0.330 -0.112 -0.191 RESID 444 (L): 4.986 -0.194 -0.266 0.185 1.592 0.033 RESID 445 (K): 0.882 0.056 0.640 0.828 -0.907 0.647 RESID 446 (V): -0.933 -0.456 0.792 2.214 0.257 -1.090 RESID 447 (G): 3.437 ----- 0.373 -0.651 ----- 0.167 RESID 448 (D): 0.515 -0.127 0.744 1.998 -2.313 0.467 RESID 449 (P): ----- 0.041 -0.345 -0.913 -0.098 ----- RESID 450 (I): -0.371 0.585 -0.295 0.548 1.227 -0.253 RESID 451 (V): 1.821 -0.514 1.464 2.048 -0.353 0.616 RESID 452 (V): -3.562 0.297 -1.836 -0.933 -0.930 -1.039 RESID 453 (G): -2.570 ----- 0.979 0.918 ----- -0.269 RESID 454 (T): 7.782 0.687 0.619 -2.633 1.144 0.515 RESID 455 (T): 0.489 0.369 0.000 -1.078 -0.484 1.214 RESID 456 (Y): -5.547 -0.146 -0.880 1.060 -0.570 0.507 RESID 457 (G): -4.281 ----- -0.403 0.725 ----- -0.677 RESID 458 (R): 2.440 -0.011 0.190 0.438 -1.653 -0.855 RESID 459 (V): -5.488 -0.583 0.576 0.850 0.078 -0.166 RESID 460 (R): 2.071 0.063 0.070 -0.133 -0.564 -0.029 RESID 461 (A): 1.924 -0.064 -0.398 0.753 -0.167 -0.740 RESID 462 (M): -3.195 0.502 0.077 1.375 2.464 0.247 RESID 463 (V): -5.844 -0.129 0.843 0.856 1.508 -0.299 RESID 464 (N): -1.069 -0.013 0.106 -0.356 -1.440 0.118 RESID 465 (D): -1.600 0.023 0.260 -0.463 -0.158 0.683 RESID 466 (S): -1.058 0.271 -0.575 -1.417 -0.432 -0.958 RESID 467 (G): -0.037 ----- 0.913 0.642 ----- 0.261 RESID 468 (R): 2.275 -0.107 0.629 0.558 -1.499 0.210 RESID 469 (R): -1.570 -0.132 0.939 0.322 -0.049 0.107 RESID 470 (V): -6.158 0.006 0.990 -0.151 -0.122 -0.456 RESID 471 (K): 1.605 0.091 0.585 -0.300 0.099 0.403 RESID 472 (E): -2.820 0.154 -0.748 -0.939 0.728 -0.073 RESID 473 (A): -3.532 -0.010 0.052 1.269 0.213 0.074 RESID 474 (G): 3.645 ----- -1.627 1.590 ----- -0.641 RESID 475 (P): ----- -0.183 0.348 0.877 0.425 ----- RESID 476 (S): -1.084 0.042 -0.203 0.969 -0.453 -0.028 RESID 477 (M): 0.304 0.006 ----- 0.483 -1.143 0.535 RESID 478 (P): ----- 0.040 1.583 -0.239 0.266 ----- RESID 479 (V): -0.545 0.160 -0.130 -0.912 0.087 0.030 RESID 480 (E): 2.448 -0.166 1.585 1.078 -0.663 0.035 RESID 481 (I): -1.899 0.368 0.435 -0.268 1.138 0.800 RESID 482 (T): -0.017 -0.441 0.148 -0.267 -1.048 -0.252 RESID 483 (G): -1.562 ----- 1.901 -1.410 ----- 0.319 RESID 484 (L): -2.076 0.136 0.696 -0.310 0.387 -0.523 RESID 485 (H): 2.044 -0.093 0.040 1.839 -0.577 0.537 RESID 486 (D): -0.804 0.211 -1.244 -1.497 1.034 -0.313 RESID 487 (V): -0.342 -0.566 1.169 1.222 -0.059 0.394 RESID 488 (P): ----- 0.242 -3.165 0.672 -0.754 ----- RESID 489 (Q): -2.145 -0.077 0.478 -0.232 -0.634 0.348 RESID 490 (A): 0.285 -0.489 0.332 0.796 -0.936 0.054 RESID 491 (G): -0.220 ----- 0.661 -0.414 ----- 0.083 RESID 492 (D): 0.815 -0.284 1.029 2.733 -1.102 0.614 RESID 493 (R): 1.644 -0.317 0.702 0.313 -1.548 0.371 RESID 494 (F): 1.752 0.780 0.180 -0.616 2.120 -0.294 RESID 495 (M): -1.926 0.296 0.480 0.659 0.745 -0.148 RESID 496 (V): -3.812 0.475 1.211 1.081 0.733 -0.265 RESID 497 (F): -2.785 0.184 -0.465 0.474 2.062 -0.368 RESID 498 (E): -6.180 -0.124 0.244 1.885 -1.922 0.568 RESID 499 (D): -4.514 0.068 ----- -2.879 -0.229 -0.700 RESID 500 (E): 3.902 0.221 -1.004 -0.954 0.840 0.239 RESID 501 (K): 0.986 0.847 -0.191 -1.607 -0.030 0.036 RESID 502 (K): 1.475 0.192 -1.600 -1.783 0.327 0.603 RESID 503 (A): 0.104 -0.082 -1.692 -1.495 0.656 -0.215 RESID 504 (R): -0.239 -0.247 -2.301 -1.221 0.502 0.222 RESID 505 (Q): 1.583 0.637 -1.231 -1.002 0.508 0.597 RESID 506 (I): 4.112 0.093 0.342 -0.573 -0.687 -0.298 RESID 507 (G): 3.691 ----- -0.271 1.170 ----- 0.377 RESID 508 (E): -0.940 -0.016 0.381 1.048 -0.179 -0.347 RESID 509 (A): 2.949 0.331 1.950 -0.231 0.853 0.542 RESID 510 (R): 1.939 -0.151 0.898 1.299 -1.084 -0.020 RESID 511 (A): 0.397 ----- 0.461 1.289 0.782 -0.171 RESID 512 (Q): -2.969 0.041 0.316 -0.105 0.117 -0.042 RESID 513 (R): 2.387 -0.083 -0.011 0.522 -0.160 -0.278 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 105 Average Difference: 0.045 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 120 Average Difference: -0.066 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 110 Average Difference: -0.063 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 112 Average Difference: -0.246 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 99 Average Difference: -0.209 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 105 Average Difference: -0.079 +/- 0.529 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.006 -0.107 RESID 401 (I): C 171.766 171.766 175.607 -3.841 RESID 401 (I): CA 60.690 60.690 60.962 -0.272 RESID 401 (I): CB 38.966 38.966 38.118 0.848 RESID 402 (L): N 126.710 126.710 128.020 -1.310 RESID 402 (L): HA 4.481 4.481 4.308 0.173 RESID 402 (L): C 176.274 176.274 176.966 -0.692 RESID 402 (L): CA 55.116 55.116 55.731 -0.615 RESID 402 (L): CB 42.739 42.739 42.231 0.508 RESID 402 (L): H 8.534 8.534 8.446 0.088 RESID 403 (L): N 125.297 125.297 122.228 3.069 RESID 403 (L): HA 4.416 4.416 4.093 0.323 RESID 403 (L): C 177.291 177.291 176.242 1.049 RESID 403 (L): CA 55.240 55.240 55.134 0.106 RESID 403 (L): CB 42.533 42.533 42.440 0.093 RESID 403 (L): H 8.549 8.549 8.144 0.405 RESID 404 (V): N 121.507 121.507 125.283 -3.776 RESID 404 (V): HA 4.133 4.133 3.913 0.220 RESID 404 (V): C 176.497 176.497 177.011 -0.514 RESID 404 (V): CA 62.923 62.923 63.545 -0.622 RESID 404 (V): CB 32.845 32.845 32.003 0.842 RESID 404 (V): H 8.245 8.245 8.574 -0.329 RESID 405 (S): N 118.255 118.255 113.060 5.195 RESID 405 (S): HA 4.461 4.461 4.198 0.263 RESID 405 (S): C 175.239 175.239 173.039 2.200 RESID 405 (S): CA 58.912 58.912 59.107 -0.195 RESID 405 (S): CB 63.797 63.797 62.952 0.845 RESID 405 (S): H 8.364 8.364 7.927 0.437 RESID 406 (E): N 122.679 122.679 119.822 2.857 RESID 406 (E): HA 4.337 4.337 4.073 0.264 RESID 406 (E): C 176.278 176.278 175.122 1.156 RESID 406 (E): CA 56.211 56.211 57.463 -1.252 RESID 406 (E): CB 30.577 30.577 29.474 1.103 RESID 406 (E): H 8.373 8.373 8.144 0.229 RESID 407 (M): N 122.781 122.781 122.850 -0.069 RESID 407 (M): C 176.304 176.304 174.510 1.794 RESID 407 (M): CA 56.496 56.496 55.377 1.119 RESID 407 (M): CB 32.794 32.794 33.815 -1.020 RESID 407 (M): H 8.413 8.413 8.595 -0.182 RESID 408 (E): N 123.670 123.670 120.383 3.287 RESID 408 (E): C 175.311 175.311 175.946 -0.635 RESID 408 (E): CA 56.228 56.228 54.305 1.923 RESID 408 (E): CB 33.082 33.082 31.556 1.526 RESID 408 (E): H 8.323 8.323 8.641 -0.318 RESID 409 (E): N 122.724 122.724 123.418 -0.694 RESID 409 (E): HA 4.155 4.155 4.385 -0.230 RESID 409 (E): C 177.262 177.262 176.083 1.179 RESID 409 (E): CA 56.593 56.593 57.134 -0.541 RESID 409 (E): CB 30.282 30.282 28.398 1.884 RESID 409 (E): H 8.471 8.471 8.788 -0.317 RESID 410 (L): N 121.404 121.404 118.286 3.118 RESID 410 (L): HA 4.249 4.249 4.587 -0.338 RESID 410 (L): C 177.925 177.925 176.314 1.611 RESID 410 (L): CA 56.119 56.119 54.452 1.667 RESID 410 (L): CB 42.249 42.249 42.648 -0.399 RESID 410 (L): H 8.100 8.100 7.864 0.236 RESID 411 (K): N 119.826 119.826 121.647 -1.821 RESID 411 (K): HA 4.227 4.227 4.310 -0.083 RESID 411 (K): C 176.632 176.632 175.803 0.829 RESID 411 (K): CA 56.971 56.971 56.579 0.392 RESID 411 (K): CB 32.728 32.728 31.138 1.590 RESID 411 (K): H 7.962 7.962 8.015 -0.053 RESID 412 (A): N 122.563 122.563 126.247 -3.684 RESID 412 (A): HA 4.310 4.310 4.373 -0.063 RESID 412 (A): C 177.179 177.179 175.381 1.798 RESID 412 (A): CA 52.622 52.622 52.642 -0.020 RESID 412 (A): CB 19.242 19.242 19.627 -0.385 RESID 412 (A): H 7.977 7.977 8.253 -0.276 RESID 413 (N): N 118.010 118.010 118.313 -0.303 RESID 413 (N): HA 4.977 4.977 5.007 -0.030 RESID 413 (N): C 173.661 173.661 173.439 0.222 RESID 413 (N): CA 51.441 51.441 51.059 0.382 RESID 413 (N): CB 39.319 39.319 39.911 -0.592 RESID 413 (N): H 8.158 8.158 7.912 0.246 RESID 414 (P): HA 4.463 4.463 4.683 -0.220 RESID 414 (P): C 177.000 177.000 176.489 0.511 RESID 414 (P): CA 63.826 63.826 62.409 1.417 RESID 414 (P): CB 32.296 32.296 32.243 0.053 RESID 415 (N): N 117.466 117.466 119.830 -2.364 RESID 415 (N): HA 4.766 4.766 4.440 0.326 RESID 415 (N): C 174.947 174.947 175.938 -0.991 RESID 415 (N): CA 53.594 53.594 55.556 -1.962 RESID 415 (N): CB 38.968 38.968 39.130 -0.162 RESID 415 (N): H 8.493 8.493 8.319 0.174 RESID 416 (R): N 121.674 121.674 118.263 3.411 RESID 416 (R): C 176.283 176.283 175.527 0.756 RESID 416 (R): H 8.380 8.380 8.365 0.015 RESID 417 (R): CA 56.858 56.858 56.375 0.483 RESID 418 (A): N 121.563 121.563 124.792 -3.229 RESID 418 (A): HA 5.141 5.141 4.395 0.746 RESID 418 (A): C 176.129 176.129 176.297 -0.168 RESID 418 (A): CA 52.411 52.411 51.717 0.694 RESID 418 (A): CB 20.792 20.792 17.740 3.052 RESID 418 (A): H 7.802 7.802 8.253 -0.451 RESID 419 (V): N 112.963 112.963 118.373 -5.410 RESID 419 (V): HA 4.578 4.578 4.406 0.172 RESID 419 (V): C 174.798 174.798 174.188 0.610 RESID 419 (V): CA 59.040 59.040 59.675 -0.635 RESID 419 (V): CB 36.746 36.746 34.706 2.040 RESID 419 (V): H 8.094 8.094 7.502 0.592 RESID 420 (G): N 108.327 108.327 106.032 2.295 RESID 420 (G): C 172.607 172.607 171.892 0.715 RESID 420 (G): CA 47.293 47.293 43.451 3.842 RESID 420 (G): H 6.735 6.735 8.243 -1.508 RESID 421 (T): N 115.084 115.084 116.097 -1.013 RESID 421 (T): HA 5.538 5.538 5.284 0.254 RESID 421 (T): C 173.094 173.094 174.502 -1.408 RESID 421 (T): CA 60.284 60.284 61.123 -0.839 RESID 421 (T): CB 72.626 72.626 71.718 0.908 RESID 421 (T): H 8.493 8.493 7.967 0.526 RESID 422 (V): N 123.561 123.561 124.414 -0.853 RESID 422 (V): HA 4.289 4.289 4.165 0.124 RESID 422 (V): C 176.668 176.668 176.496 0.172 RESID 422 (V): CA 62.373 62.373 63.603 -1.230 RESID 422 (V): CB 32.604 32.604 31.733 0.872 RESID 422 (V): H 8.909 8.909 8.693 0.216 RESID 423 (I): N 129.529 129.529 124.511 5.018 RESID 423 (I): HA 4.191 4.191 4.319 -0.128 RESID 423 (I): C 175.489 175.489 175.987 -0.498 RESID 423 (I): CA 62.701 62.701 62.845 -0.144 RESID 423 (I): CB 38.543 38.543 38.832 -0.289 RESID 423 (I): H 9.484 9.484 8.727 0.757 RESID 424 (E): N 115.134 115.134 117.482 -2.348 RESID 424 (E): HA 4.577 4.577 4.608 -0.031 RESID 424 (E): C 172.808 172.808 174.164 -1.356 RESID 424 (E): CA 55.145 55.145 54.900 0.245 RESID 424 (E): CB 32.739 32.739 33.055 -0.316 RESID 424 (E): H 7.507 7.507 8.190 -0.683 RESID 425 (A): N 123.872 123.872 123.733 0.139 RESID 425 (A): HA 5.054 5.054 4.482 0.572 RESID 425 (A): C 174.981 174.981 175.971 -0.990 RESID 425 (A): CA 52.580 52.580 51.358 1.222 RESID 425 (A): CB 23.205 23.205 21.747 1.458 RESID 425 (A): H 8.786 8.786 8.463 0.323 RESID 426 (K): N 116.507 116.507 121.782 -5.275 RESID 426 (K): HA 4.642 4.642 4.643 -0.001 RESID 426 (K): C 172.964 172.964 174.046 -1.082 RESID 426 (K): CA 55.610 55.610 55.503 0.107 RESID 426 (K): CB 35.341 35.341 34.770 0.571 RESID 426 (K): H 8.811 8.811 8.209 0.602 RESID 427 (L): N 121.403 121.403 117.475 3.928 RESID 427 (L): HA 4.336 4.336 4.606 -0.270 RESID 427 (L): C 175.174 175.174 175.557 -0.383 RESID 427 (L): CA 54.409 54.409 54.334 0.075 RESID 427 (L): CB 42.304 42.304 42.797 -0.493 RESID 427 (L): H 8.679 8.679 8.334 0.345 RESID 428 (D): N 129.184 129.184 123.381 5.803 RESID 428 (D): HA 4.869 4.869 4.853 0.016 RESID 428 (D): C 176.706 176.706 176.709 -0.003 RESID 428 (D): CA 53.081 53.081 52.890 0.191 RESID 428 (D): CB 44.915 44.915 43.550 1.365 RESID 428 (D): H 7.866 7.866 8.405 -0.539 RESID 429 (K): N 128.220 128.220 127.052 1.168 RESID 429 (K): HA 3.934 3.934 4.106 -0.172 RESID 429 (K): C 177.139 177.139 176.691 0.448 RESID 429 (K): CA 59.722 59.722 57.924 1.798 RESID 429 (K): CB 32.136 32.136 31.671 0.465 RESID 429 (K): H 9.075 9.075 8.859 0.216 RESID 430 (G): N 106.130 106.130 107.365 -1.235 RESID 430 (G): C 175.537 175.537 175.117 0.420 RESID 430 (G): CA 45.719 45.719 45.128 0.591 RESID 430 (G): H 8.404 8.404 8.655 -0.251 RESID 431 (R): N 118.497 118.497 120.328 -1.831 RESID 431 (R): HA 4.473 4.473 4.335 0.138 RESID 431 (R): C 176.815 176.815 176.523 0.292 RESID 431 (R): CA 56.791 56.791 56.342 0.449 RESID 431 (R): CB 32.896 32.896 31.353 1.543 RESID 431 (R): H 8.565 8.565 8.940 -0.375 RESID 432 (G): N 110.434 110.434 107.421 3.013 RESID 432 (G): C 171.330 171.330 171.946 -0.616 RESID 432 (G): CA 44.341 44.341 44.338 0.003 RESID 432 (G): H 8.430 8.430 7.951 0.479 RESID 433 (P): HA 4.473 4.473 4.427 0.046 RESID 433 (P): C 176.837 176.837 175.935 0.902 RESID 433 (P): CA 64.075 64.075 63.573 0.502 RESID 433 (P): CB 32.588 32.588 31.000 1.588 RESID 434 (V): N 125.536 125.536 118.786 6.750 RESID 434 (V): HA 4.847 4.847 5.333 -0.486 RESID 434 (V): C 174.210 174.210 174.095 0.115 RESID 434 (V): CA 60.942 60.942 58.568 2.374 RESID 434 (V): CB 35.629 35.629 35.991 -0.362 RESID 434 (V): H 9.393 9.393 8.177 1.216 RESID 435 (A): N 122.274 122.274 122.356 -0.082 RESID 435 (A): HA 5.141 5.141 4.758 0.383 RESID 435 (A): C 175.185 175.185 175.815 -0.630 RESID 435 (A): CA 50.583 50.583 51.489 -0.906 RESID 435 (A): CB 23.358 23.358 21.655 1.702 RESID 435 (A): H 7.862 7.862 8.281 -0.419 RESID 436 (T): N 120.389 120.389 122.727 -2.338 RESID 436 (T): HA 5.075 5.075 4.958 0.117 RESID 436 (T): C 173.384 173.384 174.190 -0.806 RESID 436 (T): CA 62.266 62.266 62.621 -0.355 RESID 436 (T): CB 68.601 68.601 68.569 0.032 RESID 436 (T): H 9.300 9.300 8.696 0.604 RESID 437 (L): N 129.246 129.246 123.796 5.450 RESID 437 (L): HA 4.963 4.963 5.020 -0.057 RESID 437 (L): C 174.427 174.427 174.196 0.231 RESID 437 (L): CA 53.254 53.254 53.102 0.152 RESID 437 (L): CB 43.704 43.704 44.909 -1.205 RESID 437 (L): H 9.741 9.741 9.230 0.511 RESID 438 (L): N 121.565 121.565 121.881 -0.316 RESID 438 (L): HA 4.498 4.498 5.081 -0.583 RESID 438 (L): C 176.449 176.449 175.399 1.050 RESID 438 (L): CA 53.668 53.668 53.443 0.225 RESID 438 (L): CB 44.206 44.206 43.251 0.956 RESID 438 (L): H 9.071 9.071 8.263 0.808 RESID 439 (V): N 129.389 129.389 126.522 2.867 RESID 439 (V): HA 3.884 3.884 4.417 -0.533 RESID 439 (V): C 176.014 176.014 174.868 1.146 RESID 439 (V): CA 64.536 64.536 62.599 1.937 RESID 439 (V): CB 31.478 31.478 33.068 -1.589 RESID 439 (V): H 8.876 8.876 8.121 0.755 RESID 440 (Q): N 127.140 127.140 127.505 -0.365 RESID 440 (Q): HA 4.563 4.563 4.444 0.119 RESID 440 (Q): C 175.808 175.808 176.327 -0.519 RESID 440 (Q): CA 56.943 56.943 56.552 0.391 RESID 440 (Q): CB 30.785 30.785 29.711 1.074 RESID 440 (Q): H 9.668 9.668 8.886 0.782 RESID 441 (A): N 121.269 121.269 121.736 -0.467 RESID 441 (A): HA 4.457 4.457 4.159 0.298 RESID 441 (A): C 175.327 175.327 177.449 -2.122 RESID 441 (A): CA 52.156 52.156 53.894 -1.738 RESID 441 (A): CB 22.033 22.033 18.782 3.252 RESID 441 (A): H 7.953 7.953 8.121 -0.168 RESID 442 (G): N 107.036 107.036 104.466 2.570 RESID 442 (G): C 171.699 171.699 173.191 -1.492 RESID 442 (G): CA 44.880 44.880 45.062 -0.182 RESID 442 (G): H 8.432 8.432 7.918 0.514 RESID 443 (T): N 110.749 110.749 117.044 -6.295 RESID 443 (T): HA 5.415 5.415 4.869 0.546 RESID 443 (T): C 173.088 173.088 173.210 -0.122 RESID 443 (T): CA 61.276 61.276 61.533 -0.257 RESID 443 (T): CB 72.206 72.206 71.572 0.634 RESID 443 (T): H 7.749 7.749 8.160 -0.411 RESID 444 (L): N 130.790 130.790 126.982 3.808 RESID 444 (L): HA 4.547 4.547 4.754 -0.207 RESID 444 (L): C 174.350 174.350 174.304 0.046 RESID 444 (L): CA 53.849 53.849 53.558 0.291 RESID 444 (L): CB 46.043 46.043 44.141 1.902 RESID 444 (L): H 9.181 9.181 9.051 0.130 RESID 445 (K): N 125.446 125.446 125.043 0.403 RESID 445 (K): HA 5.111 5.111 5.079 0.032 RESID 445 (K): C 176.354 176.354 175.650 0.704 RESID 445 (K): CA 55.145 55.145 53.904 1.241 RESID 445 (K): CB 35.861 35.861 37.144 -1.283 RESID 445 (K): H 9.093 9.093 8.336 0.757 RESID 446 (V): N 119.855 119.855 120.855 -1.000 RESID 446 (V): HA 3.399 3.399 3.904 -0.505 RESID 446 (V): C 176.855 176.855 176.367 0.488 RESID 446 (V): CA 65.721 65.721 63.562 2.159 RESID 446 (V): CB 31.829 31.829 31.117 0.712 RESID 446 (V): H 7.610 7.610 8.492 -0.882 RESID 447 (G): N 116.956 116.956 115.239 1.717 RESID 447 (G): C 174.492 174.492 174.076 0.416 RESID 447 (G): CA 44.692 44.692 44.781 -0.089 RESID 447 (G): H 9.215 9.215 8.817 0.398 RESID 448 (D): N 123.061 123.061 123.982 -0.921 RESID 448 (D): HA 4.990 4.990 4.874 0.116 RESID 448 (D): C 174.800 174.800 174.652 0.148 RESID 448 (D): CA 53.729 53.729 53.955 -0.226 RESID 448 (D): CB 40.529 40.529 41.562 -1.033 RESID 448 (D): H 8.114 8.114 7.705 0.409 RESID 449 (P): HA 5.053 5.053 5.115 -0.062 RESID 449 (P): C 175.965 175.965 176.186 -0.221 RESID 449 (P): CA 62.189 62.189 62.480 -0.291 RESID 449 (P): CB 31.562 31.562 31.570 -0.008 RESID 450 (I): N 119.436 119.436 121.987 -2.551 RESID 450 (I): HA 5.297 5.297 5.053 0.244 RESID 450 (I): C 173.654 173.654 174.633 -0.979 RESID 450 (I): CA 59.550 59.550 58.916 0.634 RESID 450 (I): CB 43.329 43.329 41.266 2.063 RESID 450 (I): H 8.655 8.655 8.972 -0.317 RESID 451 (V): N 124.081 124.081 123.876 0.205 RESID 451 (V): HA 4.667 4.667 4.827 -0.160 RESID 451 (V): C 175.310 175.310 175.044 0.266 RESID 451 (V): CA 61.888 61.888 61.105 0.783 RESID 451 (V): CB 34.196 34.196 33.517 0.679 RESID 451 (V): H 8.634 8.634 8.500 0.134 RESID 452 (V): N 124.711 124.711 123.007 1.704 RESID 452 (V): HA 4.892 4.892 5.174 -0.282 RESID 452 (V): C 174.357 174.357 176.790 -2.433 RESID 452 (V): CA 59.552 59.552 59.087 0.465 RESID 452 (V): CB 33.000 33.000 32.752 0.248 RESID 452 (V): H 8.188 8.188 8.989 -0.801 RESID 453 (G): N 115.346 115.346 119.061 -3.715 RESID 453 (G): C 175.882 175.882 174.518 1.364 RESID 453 (G): CA 47.190 47.190 46.966 0.224 RESID 453 (G): H 8.624 8.624 9.201 -0.577 RESID 454 (T): N 118.350 118.350 115.236 3.114 RESID 454 (T): HA 4.542 4.542 4.627 -0.085 RESID 454 (T): C 174.449 174.449 174.681 -0.232 RESID 454 (T): CA 61.494 61.494 61.631 -0.137 RESID 454 (T): CB 69.003 69.003 70.282 -1.279 RESID 454 (T): H 9.178 9.178 8.221 0.957 RESID 455 (T): N 118.515 118.515 119.947 -1.432 RESID 455 (T): HA 5.069 5.069 4.759 0.310 RESID 455 (T): C 172.905 172.905 172.611 0.294 RESID 455 (T): CA 60.249 60.249 61.815 -1.566 RESID 455 (T): CB 70.321 70.321 71.254 -0.934 RESID 455 (T): H 8.861 8.861 8.232 0.629 RESID 456 (Y): N 118.020 118.020 121.658 -3.638 RESID 456 (Y): HA 5.469 5.469 5.654 -0.185 RESID 456 (Y): C 173.540 173.540 174.461 -0.921 RESID 456 (Y): CA 56.060 56.060 55.085 0.975 RESID 456 (Y): CB 40.429 40.429 41.578 -1.149 RESID 456 (Y): H 8.963 8.963 8.376 0.587 RESID 457 (G): N 105.066 105.066 108.290 -3.224 RESID 457 (G): C 171.432 171.432 171.777 -0.345 RESID 457 (G): CA 45.962 45.962 45.448 0.514 RESID 457 (G): H 8.628 8.628 9.254 -0.626 RESID 458 (R): N 122.757 122.757 120.090 2.667 RESID 458 (R): HA 5.177 5.177 5.430 -0.253 RESID 458 (R): C 175.536 175.536 175.098 0.438 RESID 458 (R): CA 54.985 54.985 54.452 0.533 RESID 458 (R): CB 32.991 32.991 34.222 -1.231 RESID 458 (R): H 7.718 7.718 7.985 -0.267 RESID 459 (V): N 122.971 122.971 126.788 -3.817 RESID 459 (V): HA 3.794 3.794 4.403 -0.609 RESID 459 (V): C 177.039 177.039 176.631 0.408 RESID 459 (V): CA 64.846 64.846 63.719 1.127 RESID 459 (V): CB 31.687 31.687 31.083 0.604 RESID 459 (V): H 8.537 8.537 8.876 -0.339 RESID 460 (R): N 132.495 132.495 130.562 1.933 RESID 460 (R): HA 4.406 4.406 4.413 -0.007 RESID 460 (R): C 175.346 175.346 175.410 -0.064 RESID 460 (R): CA 57.357 57.357 56.835 0.522 RESID 460 (R): CB 30.860 30.860 31.691 -0.831 RESID 460 (R): H 8.795 8.795 9.228 -0.433 RESID 461 (A): N 119.625 119.625 119.252 0.373 RESID 461 (A): HA 4.442 4.442 4.562 -0.120 RESID 461 (A): C 174.955 174.955 175.522 -0.567 RESID 461 (A): CA 51.575 51.575 50.684 0.890 RESID 461 (A): CB 21.596 21.596 22.021 -0.425 RESID 461 (A): H 7.486 7.486 7.896 -0.410 RESID 462 (M): N 118.846 118.846 122.639 -3.793 RESID 462 (M): HA 5.278 5.278 4.782 0.495 RESID 462 (M): C 174.393 174.393 174.285 0.108 RESID 462 (M): CA 55.208 55.208 53.915 1.293 RESID 462 (M): CB 37.847 37.847 35.211 2.636 RESID 462 (M): H 8.608 8.608 8.475 0.133 RESID 463 (V): N 121.950 121.950 127.525 -5.575 RESID 463 (V): HA 4.975 4.975 4.869 0.106 RESID 463 (V): C 175.852 175.852 174.588 1.264 RESID 463 (V): CA 60.262 60.262 59.407 0.855 RESID 463 (V): CB 35.492 35.492 34.423 1.069 RESID 463 (V): H 8.768 8.768 9.108 -0.340 RESID 464 (N): N 123.438 123.438 123.948 -0.510 RESID 464 (N): HA 5.032 5.032 4.945 0.087 RESID 464 (N): C 176.659 176.659 175.601 1.058 RESID 464 (N): CA 51.436 51.436 51.780 -0.344 RESID 464 (N): CB 39.095 39.095 40.737 -1.642 RESID 464 (N): H 8.765 8.765 8.672 0.093 RESID 465 (D): N 117.873 117.873 119.077 -1.204 RESID 465 (D): HA 4.395 4.395 4.411 -0.016 RESID 465 (D): C 177.198 177.198 177.810 -0.612 RESID 465 (D): CA 56.335 56.335 56.511 -0.176 RESID 465 (D): CB 39.901 39.901 40.816 -0.916 RESID 465 (D): H 9.043 9.043 8.224 0.819 RESID 466 (S): N 114.151 114.151 113.204 0.947 RESID 466 (S): HA 4.703 4.703 4.456 0.247 RESID 466 (S): C 174.942 174.942 174.986 -0.044 RESID 466 (S): CA 58.281 58.281 58.730 -0.449 RESID 466 (S): CB 63.943 63.943 63.929 0.014 RESID 466 (S): H 7.811 7.811 8.500 -0.689 RESID 467 (G): N 109.342 109.342 107.963 1.379 RESID 467 (G): C 174.075 174.075 173.909 0.166 RESID 467 (G): CA 45.700 45.700 45.273 0.427 RESID 467 (G): H 8.317 8.317 8.133 0.184 RESID 468 (R): N 120.971 120.971 120.018 0.953 RESID 468 (R): HA 4.461 4.461 4.465 -0.004 RESID 468 (R): C 175.624 175.624 175.451 0.173 RESID 468 (R): CA 55.003 55.003 54.313 0.690 RESID 468 (R): CB 31.231 31.231 31.129 0.102 RESID 468 (R): H 7.861 7.861 7.738 0.123 RESID 469 (R): N 123.800 123.800 127.165 -3.365 RESID 469 (R): HA 4.861 4.861 5.060 -0.199 RESID 469 (R): C 177.027 177.027 175.524 1.503 RESID 469 (R): CA 56.566 56.566 55.521 1.045 RESID 469 (R): CB 30.274 30.274 30.675 -0.401 RESID 469 (R): H 8.631 8.631 8.682 -0.051 RESID 470 (V): N 117.176 117.176 123.446 -6.270 RESID 470 (V): HA 4.772 4.772 4.705 0.067 RESID 470 (V): C 175.117 175.117 174.342 0.775 RESID 470 (V): CA 59.521 59.521 59.496 0.025 RESID 470 (V): CB 35.763 35.763 34.635 1.128 RESID 470 (V): H 8.283 8.283 8.831 -0.548 RESID 471 (K): N 118.230 118.230 119.550 -1.320 RESID 471 (K): HA 4.541 4.541 4.327 0.214 RESID 471 (K): C 176.123 176.123 175.621 0.502 RESID 471 (K): CA 56.730 56.730 57.910 -1.180 RESID 471 (K): CB 34.015 34.015 33.450 0.565 RESID 471 (K): H 8.757 8.757 8.585 0.172 RESID 472 (E): N 115.807 115.807 117.064 -1.257 RESID 472 (E): HA 5.285 5.285 5.086 0.199 RESID 472 (E): C 173.673 173.673 174.494 -0.821 RESID 472 (E): CA 54.554 54.554 55.088 -0.534 RESID 472 (E): CB 33.394 33.394 32.943 0.451 RESID 472 (E): H 7.447 7.447 7.715 -0.268 RESID 473 (A): N 123.402 123.402 125.609 -2.207 RESID 473 (A): HA 4.752 4.752 4.769 -0.017 RESID 473 (A): C 175.198 175.198 175.167 0.031 RESID 473 (A): CA 52.284 52.284 50.902 1.382 RESID 473 (A): CB 23.482 23.482 23.198 0.284 RESID 473 (A): H 9.133 9.133 8.987 0.146 RESID 474 (G): N 111.104 111.104 107.154 3.950 RESID 474 (G): C 170.713 170.713 172.312 -1.599 RESID 474 (G): CA 43.689 43.689 42.135 1.554 RESID 474 (G): H 7.946 7.946 8.597 -0.651 RESID 475 (P): HA 4.311 4.311 4.622 -0.311 RESID 475 (P): C 177.714 177.714 177.111 0.603 RESID 475 (P): CA 63.737 63.737 62.741 0.996 RESID 475 (P): CB 32.731 32.731 32.441 0.290 RESID 476 (S): N 112.937 112.937 112.081 0.856 RESID 476 (S): HA 4.112 4.112 4.026 0.086 RESID 476 (S): C 173.248 173.248 173.539 -0.291 RESID 476 (S): CA 60.499 60.499 59.816 0.683 RESID 476 (S): CB 62.436 62.436 62.315 0.121 RESID 476 (S): H 8.696 8.696 8.895 -0.199 RESID 477 (M): N 121.086 121.086 120.521 0.565 RESID 477 (M): HA 4.998 4.998 5.001 -0.003 RESID 477 (M): CA 53.511 53.511 52.997 0.514 RESID 477 (M): CB 34.476 34.476 35.779 -1.303 RESID 477 (M): H 8.033 8.033 7.573 0.460 RESID 478 (P): HA 5.390 5.390 5.433 -0.043 RESID 478 (P): C 177.707 177.707 176.325 1.382 RESID 478 (P): CA 62.194 62.194 62.320 -0.126 RESID 478 (P): CB 31.662 31.662 31.401 0.261 RESID 479 (V): N 116.453 116.453 116.028 0.425 RESID 479 (V): HA 4.948 4.948 4.764 0.184 RESID 479 (V): C 173.456 173.456 173.508 -0.052 RESID 479 (V): CA 58.807 58.807 59.363 -0.556 RESID 479 (V): CB 36.283 36.283 36.067 0.216 RESID 479 (V): H 8.824 8.824 8.876 -0.052 RESID 480 (E): N 124.770 124.770 122.768 2.002 RESID 480 (E): HA 5.167 5.167 5.323 -0.156 RESID 480 (E): C 177.424 177.424 175.934 1.490 RESID 480 (E): CA 55.139 55.139 53.942 1.197 RESID 480 (E): CB 31.745 31.745 32.497 -0.752 RESID 480 (E): H 9.124 9.124 9.131 -0.007 RESID 481 (I): N 120.936 120.936 123.065 -2.129 RESID 481 (I): HA 5.706 5.706 5.300 0.406 RESID 481 (I): C 175.572 175.572 175.157 0.415 RESID 481 (I): CA 58.807 58.807 59.268 -0.461 RESID 481 (I): CB 42.002 42.002 40.762 1.240 RESID 481 (I): H 9.392 9.392 8.638 0.754 RESID 482 (T): N 110.801 110.801 110.842 -0.041 RESID 482 (T): HA 4.879 4.879 5.027 -0.148 RESID 482 (T): C 175.338 175.338 175.122 0.216 RESID 482 (T): CA 59.659 59.659 60.289 -0.630 RESID 482 (T): CB 71.259 71.259 72.212 -0.953 RESID 482 (T): H 7.750 7.750 7.939 -0.189 RESID 483 (G): N 107.028 107.028 108.673 -1.645 RESID 483 (G): C 175.915 175.915 173.914 2.001 RESID 483 (G): CA 44.838 44.838 46.011 -1.173 RESID 483 (G): H 9.118 9.118 8.882 0.236 RESID 484 (L): N 119.085 119.085 121.759 -2.674 RESID 484 (L): HA 4.438 4.438 4.296 0.142 RESID 484 (L): C 177.210 177.210 176.319 0.891 RESID 484 (L): CA 54.843 54.843 55.329 -0.486 RESID 484 (L): CB 42.905 42.905 42.771 0.134 RESID 484 (L): H 7.635 7.635 8.049 -0.414 RESID 485 (H): N 117.566 117.566 116.652 0.914 RESID 485 (H): HA 4.206 4.206 4.303 -0.097 RESID 485 (H): C 173.625 173.625 173.492 0.133 RESID 485 (H): CA 58.759 58.759 56.812 1.947 RESID 485 (H): CB 28.844 28.844 29.674 -0.830 RESID 485 (H): H 8.685 8.685 8.393 0.292 RESID 486 (D): N 115.776 115.776 117.075 -1.299 RESID 486 (D): HA 4.821 4.821 4.695 0.126 RESID 486 (D): C 172.539 172.539 174.184 -1.645 RESID 486 (D): CA 51.249 51.249 52.666 -1.417 RESID 486 (D): CB 44.172 44.172 43.703 0.469 RESID 486 (D): H 7.558 7.558 7.755 -0.197 RESID 487 (V): N 119.107 119.107 120.490 -1.383 RESID 487 (V): HA 3.923 3.923 4.392 -0.469 RESID 487 (V): C 175.504 175.504 174.663 0.841 RESID 487 (V): CA 61.101 61.101 59.604 1.497 RESID 487 (V): CB 32.566 32.566 32.154 0.412 RESID 487 (V): H 8.694 8.694 8.339 0.355 RESID 488 (P): HA 4.848 4.848 4.637 0.211 RESID 488 (P): C 172.542 172.542 175.460 -2.918 RESID 488 (P): CA 62.379 62.379 61.911 0.468 RESID 488 (P): CB 32.218 32.218 32.509 -0.291 RESID 489 (Q): N 115.692 115.692 117.588 -1.896 RESID 489 (Q): HA 4.471 4.471 4.574 -0.103 RESID 489 (Q): C 175.929 175.929 175.448 0.481 RESID 489 (Q): CA 54.200 54.200 54.533 -0.333 RESID 489 (Q): CB 31.296 31.296 32.612 -1.316 RESID 489 (Q): H 8.688 8.688 8.457 0.231 RESID 490 (A): N 124.403 124.403 124.683 -0.280 RESID 490 (A): HA 3.654 3.654 4.159 -0.505 RESID 490 (A): C 178.604 178.604 178.196 0.408 RESID 490 (A): CA 53.976 53.976 53.353 0.623 RESID 490 (A): CB 17.894 17.894 18.509 -0.615 RESID 490 (A): H 8.660 8.660 8.674 -0.014 RESID 491 (G): N 112.651 112.651 113.968 -1.317 RESID 491 (G): C 174.870 174.870 174.253 0.617 RESID 491 (G): CA 44.979 44.979 44.865 0.114 RESID 491 (G): H 9.116 9.116 8.546 0.570 RESID 492 (D): N 121.686 121.686 121.951 -0.265 RESID 492 (D): HA 4.602 4.602 4.733 -0.131 RESID 492 (D): C 175.548 175.548 175.300 0.248 RESID 492 (D): CA 55.636 55.636 54.195 1.441 RESID 492 (D): CB 41.879 41.879 42.490 -0.611 RESID 492 (D): H 8.171 8.171 7.834 0.337 RESID 493 (R): N 119.848 119.848 117.945 1.903 RESID 493 (R): HA 5.116 5.116 4.979 0.137 RESID 493 (R): C 176.668 176.668 175.775 0.893 RESID 493 (R): CA 54.893 54.893 55.281 -0.388 RESID 493 (R): CB 31.540 31.540 31.169 0.371 RESID 493 (R): H 8.863 8.863 8.489 0.374 RESID 494 (F): N 119.514 119.514 119.281 0.233 RESID 494 (F): HA 6.168 6.168 5.919 0.249 RESID 494 (F): C 173.470 173.470 173.317 0.153 RESID 494 (F): CA 54.772 54.772 54.874 -0.102 RESID 494 (F): CB 45.207 45.207 43.356 1.851 RESID 494 (F): H 8.565 8.565 9.056 -0.491 RESID 495 (M): N 118.693 118.693 119.675 -0.982 RESID 495 (M): HA 5.158 5.158 4.937 0.221 RESID 495 (M): C 174.326 174.326 173.863 0.463 RESID 495 (M): CA 55.320 55.320 54.489 0.831 RESID 495 (M): CB 37.170 37.170 37.272 -0.102 RESID 495 (M): H 8.951 8.951 9.162 -0.211 RESID 496 (V): N 123.902 123.902 126.704 -2.802 RESID 496 (V): HA 4.869 4.869 4.450 0.419 RESID 496 (V): C 175.617 175.617 174.187 1.430 RESID 496 (V): CA 62.391 62.391 61.476 0.915 RESID 496 (V): CB 33.351 33.351 32.024 1.327 RESID 496 (V): H 8.244 8.244 8.689 -0.445 RESID 497 (F): N 126.640 126.640 127.413 -0.773 RESID 497 (F): HA 4.857 4.857 4.881 -0.024 RESID 497 (F): C 174.282 174.282 173.486 0.796 RESID 497 (F): CA 57.527 57.527 57.547 -0.021 RESID 497 (F): CB 42.877 42.877 42.441 0.436 RESID 497 (F): H 8.247 8.247 8.103 0.144 RESID 498 (E): N 120.485 120.485 126.851 -6.366 RESID 498 (E): HA 4.274 4.274 4.540 -0.266 RESID 498 (E): C 175.443 175.443 175.361 0.082 RESID 498 (E): CA 57.167 57.167 54.313 2.853 RESID 498 (E): CB 29.824 29.824 32.690 -2.866 RESID 498 (E): H 8.665 8.665 7.976 0.689 RESID 499 (D): N 119.698 119.698 126.112 -6.414 RESID 499 (D): HA 4.706 4.706 4.403 0.303 RESID 499 (D): CA 53.597 53.597 57.861 -4.264 RESID 499 (D): CB 42.242 42.242 41.115 1.127 RESID 499 (D): H 8.157 8.157 9.020 -0.863 RESID 500 (E): N 123.477 123.477 118.485 4.992 RESID 500 (E): HA 4.172 4.172 4.081 0.091 RESID 500 (E): C 177.182 177.182 178.405 -1.223 RESID 500 (E): CA 58.131 58.131 59.152 -1.021 RESID 500 (E): CB 29.985 29.985 29.223 0.762 RESID 500 (E): H 8.880 8.880 8.669 0.211 RESID 501 (K): N 121.327 121.327 120.236 1.091 RESID 501 (K): HA 4.785 4.785 3.904 0.881 RESID 501 (K): C 177.994 177.994 178.082 -0.088 RESID 501 (K): CA 58.206 58.206 59.632 -1.426 RESID 501 (K): CB 32.096 32.096 32.077 0.019 RESID 501 (K): H 8.424 8.424 7.785 0.639 RESID 502 (K): N 120.707 120.707 119.431 1.276 RESID 502 (K): HA 4.171 4.171 3.977 0.194 RESID 502 (K): C 177.100 177.100 178.699 -1.599 RESID 502 (K): CA 57.241 57.241 59.335 -2.094 RESID 502 (K): CB 32.595 32.595 32.467 0.128 RESID 502 (K): H 8.091 8.091 7.297 0.794 RESID 503 (A): N 122.298 122.298 121.280 1.018 RESID 503 (A): HA 3.924 3.924 4.042 -0.118 RESID 503 (A): C 177.986 177.986 179.588 -1.602 RESID 503 (A): CA 53.771 53.771 55.107 -1.336 RESID 503 (A): CB 18.791 18.791 18.121 0.670 RESID 503 (A): H 7.861 7.861 8.070 -0.209 RESID 504 (R): N 118.387 118.387 118.925 -0.538 RESID 504 (R): HA 3.782 3.782 3.969 -0.187 RESID 504 (R): C 176.796 176.796 178.510 -1.714 RESID 504 (R): CA 57.397 57.397 59.213 -1.816 RESID 504 (R): CB 30.329 30.329 30.102 0.228 RESID 504 (R): H 8.050 8.050 8.281 -0.231 RESID 505 (Q): N 119.977 119.977 119.253 0.724 RESID 505 (Q): HA 4.729 4.729 4.090 0.639 RESID 505 (Q): C 177.193 177.193 177.926 -0.733 RESID 505 (Q): CA 57.228 57.228 58.626 -1.397 RESID 505 (Q): CB 29.115 29.115 28.549 0.566 RESID 505 (Q): H 8.094 8.094 7.740 0.354 RESID 506 (I): N 121.055 121.055 116.951 4.104 RESID 506 (I): HA 4.024 4.024 3.981 0.043 RESID 506 (I): C 177.411 177.411 177.368 0.043 RESID 506 (I): CA 62.366 62.366 62.622 -0.256 RESID 506 (I): CB 37.954 37.954 38.410 -0.456 RESID 506 (I): H 8.079 8.079 7.620 0.459 RESID 507 (G): N 110.948 110.948 105.428 5.520 RESID 507 (G): C 174.601 174.601 176.206 -1.605 RESID 507 (G): CA 46.128 46.128 44.889 1.239 RESID 507 (G): H 8.412 8.412 8.203 0.209 RESID 508 (E): N 120.252 120.252 122.426 -2.174 RESID 508 (E): HA 4.229 4.229 4.087 0.142 RESID 508 (E): C 176.867 176.867 178.419 -1.552 RESID 508 (E): CA 57.458 57.458 59.292 -1.834 RESID 508 (E): CB 30.096 30.096 29.431 0.665 RESID 508 (E): H 8.256 8.256 8.887 -0.631 RESID 509 (A): N 124.066 124.066 119.490 4.576 RESID 509 (A): HA 4.323 4.323 4.183 0.140 RESID 509 (A): C 177.758 177.758 177.709 0.049 RESID 509 (A): CA 53.013 53.013 53.610 -0.597 RESID 509 (A): CB 19.054 19.054 18.757 0.297 RESID 509 (A): H 8.177 8.177 7.979 0.198 RESID 510 (R): N 119.208 119.208 115.707 3.501 RESID 510 (R): HA 4.314 4.314 4.480 -0.166 RESID 510 (R): C 175.770 175.770 175.722 0.048 RESID 510 (R): CA 56.569 56.569 55.602 0.966 RESID 510 (R): CB 30.565 30.565 30.689 -0.124 RESID 510 (R): H 8.218 8.218 7.554 0.664 RESID 511 (A): N 125.888 125.888 122.658 3.230 RESID 511 (A): C 177.589 177.589 176.843 0.746 RESID 511 (A): CA 52.707 52.707 52.143 0.564 RESID 511 (A): CB 19.244 19.244 20.274 -1.030 RESID 511 (A): H 8.441 8.441 7.778 0.663 RESID 512 (Q): N 119.628 119.628 119.195 0.433 RESID 512 (Q): HA 4.373 4.373 4.526 -0.153 RESID 512 (Q): C 175.828 175.828 174.068 1.760 RESID 512 (Q): CA 55.972 55.972 55.571 0.402 RESID 512 (Q): CB 29.605 29.605 30.865 -1.260 RESID 512 (Q): H 8.376 8.376 8.137 0.239 RESID 513 (R): N 122.345 122.345 120.445 1.900 RESID 513 (R): HA 4.348 4.348 4.622 -0.274 RESID 513 (R): C 175.344 175.344 174.723 0.621 RESID 513 (R): CA 56.302 56.302 55.662 0.640 RESID 513 (R): CB 30.748 30.748 31.033 -0.285 RESID 513 (R): H 8.314 8.314 8.388 -0.074 N HA C CA CB H RESID 402 (L): -1.310 0.173 -0.692 -0.615 0.508 0.088 RESID 403 (L): 3.069 0.323 1.049 0.106 0.093 0.405 RESID 404 (V): -3.776 0.220 -0.514 -0.622 0.842 -0.329 RESID 405 (S): 5.195 0.263 2.200 -0.195 0.845 0.437 RESID 406 (E): 2.857 0.264 1.156 -1.252 1.103 0.229 RESID 407 (M): -0.069 ----- 1.794 1.119 -1.020 -0.182 RESID 408 (E): 3.287 ----- -0.635 1.923 1.526 -0.318 RESID 409 (E): -0.694 -0.230 1.179 -0.541 1.884 -0.317 RESID 410 (L): 3.118 -0.338 1.611 1.667 -0.399 0.236 RESID 411 (K): -1.821 -0.083 0.829 0.392 1.590 -0.053 RESID 412 (A): -3.684 -0.063 1.798 -0.020 -0.385 -0.276 RESID 413 (N): -0.303 -0.030 0.222 0.382 -0.592 0.246 RESID 414 (P): ----- -0.220 0.511 1.417 0.053 ----- RESID 415 (N): -2.364 0.326 -0.991 -1.962 -0.162 0.174 RESID 416 (R): 3.411 ----- 0.756 ----- ----- 0.015 RESID 417 (R): ----- ----- ----- 0.483 ----- ----- RESID 418 (A): -3.229 0.746 -0.168 0.694 3.052 -0.451 RESID 419 (V): -5.410 0.172 0.610 -0.635 2.040 0.592 RESID 420 (G): 2.295 ----- 0.715 3.842 ----- -1.508 RESID 421 (T): -1.013 0.254 -1.408 -0.839 0.908 0.526 RESID 422 (V): -0.853 0.124 0.172 -1.230 0.872 0.216 RESID 423 (I): 5.018 -0.128 -0.498 -0.144 -0.289 0.757 RESID 424 (E): -2.348 -0.031 -1.356 0.245 -0.316 -0.683 RESID 425 (A): 0.139 0.572 -0.990 1.222 1.458 0.323 RESID 426 (K): -5.275 -0.001 -1.082 0.107 0.571 0.602 RESID 427 (L): 3.928 -0.270 -0.383 0.075 -0.493 0.345 RESID 428 (D): 5.803 0.016 -0.003 0.191 1.365 -0.539 RESID 429 (K): 1.168 -0.172 0.448 1.798 0.465 0.216 RESID 430 (G): -1.235 ----- 0.420 0.591 ----- -0.251 RESID 431 (R): -1.831 0.138 0.292 0.449 1.543 -0.375 RESID 432 (G): 3.013 ----- -0.616 0.003 ----- 0.479 RESID 433 (P): ----- 0.046 0.902 0.502 1.588 ----- RESID 434 (V): 6.750 -0.486 0.115 2.374 -0.362 1.216 RESID 435 (A): -0.082 0.383 -0.630 -0.906 1.702 -0.419 RESID 436 (T): -2.338 0.117 -0.806 -0.355 0.032 0.604 RESID 437 (L): 5.450 -0.057 0.231 0.152 -1.205 0.511 RESID 438 (L): -0.316 -0.583 1.050 0.225 0.956 0.808 RESID 439 (V): 2.867 -0.533 1.146 1.937 -1.589 0.755 RESID 440 (Q): -0.365 0.119 -0.519 0.391 1.074 0.782 RESID 441 (A): -0.467 0.298 -2.122 -1.738 3.252 -0.168 RESID 442 (G): 2.570 ----- -1.492 -0.182 ----- 0.514 RESID 443 (T): -6.295 0.546 -0.122 -0.257 0.634 -0.411 RESID 444 (L): 3.808 -0.207 0.046 0.291 1.902 0.130 RESID 445 (K): 0.403 0.032 0.704 1.241 -1.283 0.757 RESID 446 (V): -1.000 -0.505 0.488 2.159 0.712 -0.882 RESID 447 (G): 1.717 ----- 0.416 -0.089 ----- 0.398 RESID 448 (D): -0.921 0.116 0.148 -0.226 -1.033 0.409 RESID 449 (P): ----- -0.062 -0.221 -0.291 -0.008 ----- RESID 450 (I): -2.551 0.244 -0.979 0.634 2.063 -0.317 RESID 451 (V): 0.205 -0.160 0.266 0.783 0.679 0.134 RESID 452 (V): 1.704 -0.282 -2.433 0.465 0.248 -0.801 RESID 453 (G): -3.715 ----- 1.364 0.224 ----- -0.577 RESID 454 (T): 3.114 -0.085 -0.232 -0.137 -1.279 0.957 RESID 455 (T): -1.432 0.310 0.294 -1.566 -0.934 0.629 RESID 456 (Y): -3.638 -0.185 -0.921 0.975 -1.149 0.587 RESID 457 (G): -3.224 ----- -0.345 0.514 ----- -0.626 RESID 458 (R): 2.667 -0.253 0.438 0.533 -1.231 -0.267 RESID 459 (V): -3.817 -0.609 0.408 1.127 0.604 -0.339 RESID 460 (R): 1.933 -0.007 -0.064 0.522 -0.831 -0.433 RESID 461 (A): 0.373 -0.120 -0.567 0.890 -0.425 -0.410 RESID 462 (M): -3.793 0.495 0.108 1.293 2.636 0.133 RESID 463 (V): -5.575 0.106 1.264 0.855 1.069 -0.340 RESID 464 (N): -0.510 0.087 1.058 -0.344 -1.642 0.093 RESID 465 (D): -1.204 -0.016 -0.612 -0.176 -0.916 0.819 RESID 466 (S): 0.947 0.247 -0.044 -0.449 0.014 -0.689 RESID 467 (G): 1.379 ----- 0.166 0.427 ----- 0.184 RESID 468 (R): 0.953 -0.004 0.173 0.690 0.102 0.123 RESID 469 (R): -3.365 -0.199 1.503 1.045 -0.401 -0.051 RESID 470 (V): -6.270 0.067 0.775 0.025 1.128 -0.548 RESID 471 (K): -1.320 0.214 0.502 -1.180 0.565 0.172 RESID 472 (E): -1.257 0.199 -0.821 -0.534 0.451 -0.268 RESID 473 (A): -2.207 -0.017 0.031 1.382 0.284 0.146 RESID 474 (G): 3.950 ----- -1.599 1.554 ----- -0.651 RESID 475 (P): ----- -0.311 0.603 0.996 0.290 ----- RESID 476 (S): 0.856 0.086 -0.291 0.683 0.121 -0.199 RESID 477 (M): 0.565 -0.003 ----- 0.514 -1.303 0.460 RESID 478 (P): ----- -0.043 1.382 -0.126 0.261 ----- RESID 479 (V): 0.425 0.184 -0.052 -0.556 0.216 -0.052 RESID 480 (E): 2.002 -0.156 1.490 1.197 -0.752 -0.007 RESID 481 (I): -2.129 0.406 0.415 -0.461 1.240 0.754 RESID 482 (T): -0.041 -0.148 0.216 -0.630 -0.953 -0.189 RESID 483 (G): -1.645 ----- 2.001 -1.173 ----- 0.236 RESID 484 (L): -2.674 0.142 0.891 -0.486 0.134 -0.414 RESID 485 (H): 0.914 -0.097 0.133 1.947 -0.830 0.292 RESID 486 (D): -1.299 0.126 -1.645 -1.417 0.469 -0.197 RESID 487 (V): -1.383 -0.469 0.841 1.497 0.412 0.355 RESID 488 (P): ----- 0.211 -2.918 0.468 -0.291 ----- RESID 489 (Q): -1.896 -0.103 0.481 -0.333 -1.316 0.231 RESID 490 (A): -0.280 -0.505 0.408 0.623 -0.615 -0.014 RESID 491 (G): -1.317 ----- 0.617 0.114 ----- 0.570 RESID 492 (D): -0.265 -0.131 0.248 1.441 -0.611 0.337 RESID 493 (R): 1.903 0.137 0.893 -0.388 0.371 0.374 RESID 494 (F): 0.233 0.249 0.153 -0.102 1.851 -0.491 RESID 495 (M): -0.982 0.221 0.463 0.831 -0.102 -0.211 RESID 496 (V): -2.802 0.419 1.430 0.915 1.327 -0.445 RESID 497 (F): -0.773 -0.024 0.796 -0.021 0.436 0.144 RESID 498 (E): -6.366 -0.266 0.082 2.853 -2.866 0.689 RESID 499 (D): -6.414 0.303 ----- -4.264 1.127 -0.863 RESID 500 (E): 4.992 0.091 -1.223 -1.021 0.762 0.211 RESID 501 (K): 1.091 0.881 -0.088 -1.426 0.019 0.639 RESID 502 (K): 1.276 0.194 -1.599 -2.094 0.128 0.794 RESID 503 (A): 1.018 -0.118 -1.602 -1.336 0.670 -0.209 RESID 504 (R): -0.538 -0.187 -1.714 -1.816 0.228 -0.231 RESID 505 (Q): 0.724 0.639 -0.733 -1.397 0.566 0.354 RESID 506 (I): 4.104 0.043 0.043 -0.256 -0.456 0.459 RESID 507 (G): 5.520 ----- -1.605 1.239 ----- 0.209 RESID 508 (E): -2.174 0.142 -1.552 -1.834 0.665 -0.631 RESID 509 (A): 4.576 0.140 0.049 -0.597 0.297 0.198 RESID 510 (R): 3.501 -0.166 0.048 0.966 -0.124 0.664 RESID 511 (A): 3.230 ----- 0.746 0.564 -1.030 0.663 RESID 512 (Q): 0.433 -0.153 1.760 0.402 -1.260 0.239 RESID 513 (R): 1.900 -0.274 0.621 0.640 -0.285 -0.074 DATA CS_STAT_INFO N RMS: 2.933 ppm Count: 105 Average Difference: 0.014 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 120 Average Difference: -0.058 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 110 Average Difference: -0.031 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 112 Average Difference: -0.172 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 99 Average Difference: -0.244 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 105 Average Difference: -0.075 +/- 0.487 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.288 -0.389 RESID 401 (I): C 171.766 171.766 173.732 -1.966 RESID 401 (I): CA 60.690 60.690 60.694 -0.004 RESID 401 (I): CB 38.966 38.966 39.714 -0.748 RESID 402 (L): N 126.710 126.710 125.401 1.309 RESID 402 (L): HA 4.481 4.481 4.567 -0.086 RESID 402 (L): C 176.274 176.274 177.241 -0.967 RESID 402 (L): CA 55.116 55.116 54.068 1.048 RESID 402 (L): CB 42.739 42.739 42.541 0.198 RESID 402 (L): H 8.534 8.534 8.203 0.331 RESID 403 (L): N 125.297 125.297 121.809 3.488 RESID 403 (L): HA 4.416 4.416 4.416 0.000 RESID 403 (L): C 177.291 177.291 178.439 -1.148 RESID 403 (L): CA 55.240 55.240 54.880 0.360 RESID 403 (L): CB 42.533 42.533 42.646 -0.113 RESID 403 (L): H 8.549 8.549 8.246 0.303 RESID 404 (V): N 121.507 121.507 116.168 5.339 RESID 404 (V): HA 4.133 4.133 3.989 0.144 RESID 404 (V): C 176.497 176.497 176.187 0.310 RESID 404 (V): CA 62.923 62.923 64.130 -1.207 RESID 404 (V): CB 32.845 32.845 31.620 1.225 RESID 404 (V): H 8.245 8.245 8.215 0.030 RESID 405 (S): N 118.255 118.255 118.577 -0.322 RESID 405 (S): HA 4.461 4.461 4.461 -0.000 RESID 405 (S): C 175.239 175.239 173.652 1.587 RESID 405 (S): CA 58.912 58.912 58.179 0.733 RESID 405 (S): CB 63.797 63.797 62.800 0.997 RESID 405 (S): H 8.364 8.364 7.918 0.446 RESID 406 (E): N 122.679 122.679 127.317 -4.638 RESID 406 (E): HA 4.337 4.337 4.198 0.139 RESID 406 (E): C 176.278 176.278 176.266 0.012 RESID 406 (E): CA 56.211 56.211 56.423 -0.212 RESID 406 (E): CB 30.577 30.577 29.609 0.968 RESID 406 (E): H 8.373 8.373 8.197 0.176 RESID 407 (M): N 122.781 122.781 120.639 2.142 RESID 407 (M): C 176.304 176.304 175.791 0.513 RESID 407 (M): CA 56.496 56.496 55.623 0.873 RESID 407 (M): CB 32.794 32.794 32.814 -0.020 RESID 407 (M): H 8.413 8.413 8.252 0.161 RESID 408 (E): N 123.670 123.670 121.329 2.341 RESID 408 (E): C 175.311 175.311 175.413 -0.102 RESID 408 (E): CA 56.228 56.228 56.167 0.061 RESID 408 (E): CB 33.082 33.082 29.786 3.296 RESID 408 (E): H 8.323 8.323 7.893 0.430 RESID 409 (E): N 122.724 122.724 124.323 -1.599 RESID 409 (E): HA 4.155 4.155 4.459 -0.304 RESID 409 (E): C 177.262 177.262 174.477 2.785 RESID 409 (E): CA 56.593 56.593 55.420 1.173 RESID 409 (E): CB 30.282 30.282 31.881 -1.599 RESID 409 (E): H 8.471 8.471 8.642 -0.171 RESID 410 (L): N 121.404 121.404 124.601 -3.197 RESID 410 (L): HA 4.249 4.249 4.916 -0.667 RESID 410 (L): C 177.925 177.925 176.107 1.818 RESID 410 (L): CA 56.119 56.119 55.100 1.019 RESID 410 (L): CB 42.249 42.249 43.133 -0.884 RESID 410 (L): H 8.100 8.100 8.614 -0.514 RESID 411 (K): N 119.826 119.826 119.782 0.044 RESID 411 (K): HA 4.227 4.227 4.211 0.016 RESID 411 (K): C 176.632 176.632 177.601 -0.969 RESID 411 (K): CA 56.971 56.971 58.404 -1.433 RESID 411 (K): CB 32.728 32.728 32.864 -0.136 RESID 411 (K): H 7.962 7.962 8.627 -0.665 RESID 412 (A): N 122.563 122.563 120.769 1.794 RESID 412 (A): HA 4.310 4.310 4.241 0.069 RESID 412 (A): C 177.179 177.179 176.583 0.596 RESID 412 (A): CA 52.622 52.622 53.539 -0.917 RESID 412 (A): CB 19.242 19.242 19.845 -0.603 RESID 412 (A): H 7.977 7.977 8.429 -0.452 RESID 413 (N): N 118.010 118.010 113.592 4.418 RESID 413 (N): HA 4.977 4.977 5.256 -0.279 RESID 413 (N): C 173.661 173.661 173.274 0.387 RESID 413 (N): CA 51.441 51.441 50.749 0.692 RESID 413 (N): CB 39.319 39.319 41.298 -1.979 RESID 413 (N): H 8.158 8.158 7.812 0.346 RESID 414 (P): HA 4.463 4.463 4.474 -0.011 RESID 414 (P): C 177.000 177.000 176.084 0.916 RESID 414 (P): CA 63.826 63.826 63.676 0.150 RESID 414 (P): CB 32.296 32.296 31.942 0.354 RESID 415 (N): N 117.466 117.466 119.161 -1.695 RESID 415 (N): HA 4.766 4.766 4.808 -0.042 RESID 415 (N): C 174.947 174.947 175.464 -0.517 RESID 415 (N): CA 53.594 53.594 51.617 1.977 RESID 415 (N): CB 38.968 38.968 40.494 -1.526 RESID 415 (N): H 8.493 8.493 8.257 0.236 RESID 416 (R): N 121.674 121.674 119.968 1.706 RESID 416 (R): C 176.283 176.283 176.880 -0.597 RESID 416 (R): H 8.380 8.380 8.487 -0.107 RESID 417 (R): CA 56.858 56.858 54.893 1.965 RESID 418 (A): N 121.563 121.563 124.239 -2.676 RESID 418 (A): HA 5.141 5.141 4.269 0.872 RESID 418 (A): C 176.129 176.129 176.242 -0.113 RESID 418 (A): CA 52.411 52.411 51.849 0.562 RESID 418 (A): CB 20.792 20.792 17.554 3.238 RESID 418 (A): H 7.802 7.802 8.408 -0.606 RESID 419 (V): N 112.963 112.963 119.549 -6.586 RESID 419 (V): HA 4.578 4.578 4.318 0.260 RESID 419 (V): C 174.798 174.798 174.025 0.773 RESID 419 (V): CA 59.040 59.040 59.688 -0.648 RESID 419 (V): CB 36.746 36.746 34.458 2.288 RESID 419 (V): H 8.094 8.094 7.447 0.647 RESID 420 (G): N 108.327 108.327 106.554 1.773 RESID 420 (G): C 172.607 172.607 172.478 0.129 RESID 420 (G): CA 47.293 47.293 43.180 4.113 RESID 420 (G): H 6.735 6.735 8.395 -1.660 RESID 421 (T): N 115.084 115.084 116.723 -1.639 RESID 421 (T): HA 5.538 5.538 5.259 0.279 RESID 421 (T): C 173.094 173.094 174.581 -1.487 RESID 421 (T): CA 60.284 60.284 61.233 -0.949 RESID 421 (T): CB 72.626 72.626 71.158 1.468 RESID 421 (T): H 8.493 8.493 8.083 0.410 RESID 422 (V): N 123.561 123.561 124.970 -1.409 RESID 422 (V): HA 4.289 4.289 4.140 0.149 RESID 422 (V): C 176.668 176.668 176.802 -0.134 RESID 422 (V): CA 62.373 62.373 62.684 -0.311 RESID 422 (V): CB 32.604 32.604 31.554 1.050 RESID 422 (V): H 8.909 8.909 8.843 0.066 RESID 423 (I): N 129.529 129.529 124.149 5.380 RESID 423 (I): HA 4.191 4.191 4.272 -0.081 RESID 423 (I): C 175.489 175.489 176.016 -0.527 RESID 423 (I): CA 62.701 62.701 62.673 0.028 RESID 423 (I): CB 38.543 38.543 39.009 -0.466 RESID 423 (I): H 9.484 9.484 8.822 0.662 RESID 424 (E): N 115.134 115.134 117.738 -2.604 RESID 424 (E): HA 4.577 4.577 4.616 -0.039 RESID 424 (E): C 172.808 172.808 174.189 -1.381 RESID 424 (E): CA 55.145 55.145 54.812 0.333 RESID 424 (E): CB 32.739 32.739 33.114 -0.375 RESID 424 (E): H 7.507 7.507 8.093 -0.586 RESID 425 (A): N 123.872 123.872 123.314 0.558 RESID 425 (A): HA 5.054 5.054 4.468 0.586 RESID 425 (A): C 174.981 174.981 176.096 -1.115 RESID 425 (A): CA 52.580 52.580 51.505 1.075 RESID 425 (A): CB 23.205 23.205 21.607 1.598 RESID 425 (A): H 8.786 8.786 8.433 0.353 RESID 426 (K): N 116.507 116.507 122.106 -5.599 RESID 426 (K): HA 4.642 4.642 4.676 -0.034 RESID 426 (K): C 172.964 172.964 174.009 -1.045 RESID 426 (K): CA 55.610 55.610 55.491 0.119 RESID 426 (K): CB 35.341 35.341 34.902 0.439 RESID 426 (K): H 8.811 8.811 8.161 0.650 RESID 427 (L): N 121.403 121.403 117.827 3.576 RESID 427 (L): HA 4.336 4.336 4.708 -0.372 RESID 427 (L): C 175.174 175.174 175.562 -0.388 RESID 427 (L): CA 54.409 54.409 54.123 0.286 RESID 427 (L): CB 42.304 42.304 43.019 -0.715 RESID 427 (L): H 8.679 8.679 8.226 0.453 RESID 428 (D): N 129.184 129.184 122.225 6.959 RESID 428 (D): HA 4.869 4.869 4.875 -0.006 RESID 428 (D): C 176.706 176.706 176.640 0.066 RESID 428 (D): CA 53.081 53.081 53.024 0.057 RESID 428 (D): CB 44.915 44.915 43.756 1.159 RESID 428 (D): H 7.866 7.866 8.438 -0.572 RESID 429 (K): N 128.220 128.220 126.920 1.300 RESID 429 (K): HA 3.934 3.934 4.145 -0.211 RESID 429 (K): C 177.139 177.139 176.591 0.548 RESID 429 (K): CA 59.722 59.722 58.026 1.696 RESID 429 (K): CB 32.136 32.136 31.600 0.536 RESID 429 (K): H 9.075 9.075 8.915 0.160 RESID 430 (G): N 106.130 106.130 108.494 -2.364 RESID 430 (G): C 175.537 175.537 175.516 0.021 RESID 430 (G): CA 45.719 45.719 45.465 0.255 RESID 430 (G): H 8.404 8.404 8.423 -0.019 RESID 431 (R): N 118.497 118.497 121.125 -2.628 RESID 431 (R): HA 4.473 4.473 4.321 0.152 RESID 431 (R): C 176.815 176.815 176.836 -0.021 RESID 431 (R): CA 56.791 56.791 56.915 -0.124 RESID 431 (R): CB 32.896 32.896 30.954 1.942 RESID 431 (R): H 8.565 8.565 9.136 -0.571 RESID 432 (G): N 110.434 110.434 106.667 3.767 RESID 432 (G): C 171.330 171.330 171.643 -0.313 RESID 432 (G): CA 44.341 44.341 44.294 0.047 RESID 432 (G): H 8.430 8.430 7.783 0.647 RESID 433 (P): HA 4.473 4.473 4.548 -0.075 RESID 433 (P): C 176.837 176.837 175.726 1.111 RESID 433 (P): CA 64.075 64.075 63.536 0.539 RESID 433 (P): CB 32.588 32.588 31.061 1.527 RESID 434 (V): N 125.536 125.536 118.193 7.343 RESID 434 (V): HA 4.847 4.847 5.489 -0.642 RESID 434 (V): C 174.210 174.210 174.286 -0.076 RESID 434 (V): CA 60.942 60.942 58.376 2.567 RESID 434 (V): CB 35.629 35.629 36.478 -0.849 RESID 434 (V): H 9.393 9.393 7.631 1.762 RESID 435 (A): N 122.274 122.274 122.385 -0.111 RESID 435 (A): HA 5.141 5.141 4.769 0.372 RESID 435 (A): C 175.185 175.185 175.764 -0.579 RESID 435 (A): CA 50.583 50.583 51.659 -1.076 RESID 435 (A): CB 23.358 23.358 21.925 1.433 RESID 435 (A): H 7.862 7.862 8.291 -0.429 RESID 436 (T): N 120.389 120.389 122.726 -2.337 RESID 436 (T): HA 5.075 5.075 4.913 0.162 RESID 436 (T): C 173.384 173.384 174.250 -0.866 RESID 436 (T): CA 62.266 62.266 62.751 -0.485 RESID 436 (T): CB 68.601 68.601 68.671 -0.070 RESID 436 (T): H 9.300 9.300 8.609 0.691 RESID 437 (L): N 129.246 129.246 123.752 5.494 RESID 437 (L): HA 4.963 4.963 5.041 -0.078 RESID 437 (L): C 174.427 174.427 174.193 0.234 RESID 437 (L): CA 53.254 53.254 53.194 0.060 RESID 437 (L): CB 43.704 43.704 44.989 -1.285 RESID 437 (L): H 9.741 9.741 9.262 0.479 RESID 438 (L): N 121.565 121.565 121.714 -0.149 RESID 438 (L): HA 4.498 4.498 5.096 -0.598 RESID 438 (L): C 176.449 176.449 175.339 1.110 RESID 438 (L): CA 53.668 53.668 53.381 0.287 RESID 438 (L): CB 44.206 44.206 43.814 0.392 RESID 438 (L): H 9.071 9.071 8.769 0.302 RESID 439 (V): N 129.389 129.389 126.391 2.998 RESID 439 (V): HA 3.884 3.884 4.304 -0.420 RESID 439 (V): C 176.014 176.014 174.926 1.088 RESID 439 (V): CA 64.536 64.536 62.694 1.842 RESID 439 (V): CB 31.478 31.478 33.000 -1.522 RESID 439 (V): H 8.876 8.876 8.153 0.723 RESID 440 (Q): N 127.140 127.140 128.046 -0.906 RESID 440 (Q): HA 4.563 4.563 4.459 0.104 RESID 440 (Q): C 175.808 175.808 175.900 -0.092 RESID 440 (Q): CA 56.943 56.943 56.441 0.502 RESID 440 (Q): CB 30.785 30.785 29.649 1.136 RESID 440 (Q): H 9.668 9.668 8.748 0.920 RESID 441 (A): N 121.269 121.269 121.618 -0.349 RESID 441 (A): HA 4.457 4.457 4.322 0.135 RESID 441 (A): C 175.327 175.327 176.822 -1.495 RESID 441 (A): CA 52.156 52.156 52.709 -0.553 RESID 441 (A): CB 22.033 22.033 18.818 3.215 RESID 441 (A): H 7.953 7.953 7.927 0.026 RESID 442 (G): N 107.036 107.036 105.195 1.841 RESID 442 (G): C 171.699 171.699 172.729 -1.030 RESID 442 (G): CA 44.880 44.880 45.346 -0.466 RESID 442 (G): H 8.432 8.432 7.792 0.640 RESID 443 (T): N 110.749 110.749 116.421 -5.672 RESID 443 (T): HA 5.415 5.415 4.794 0.621 RESID 443 (T): C 173.088 173.088 173.299 -0.211 RESID 443 (T): CA 61.276 61.276 61.506 -0.230 RESID 443 (T): CB 72.206 72.206 71.212 0.994 RESID 443 (T): H 7.749 7.749 8.207 -0.458 RESID 444 (L): N 130.790 130.790 127.045 3.745 RESID 444 (L): HA 4.547 4.547 4.674 -0.127 RESID 444 (L): C 174.350 174.350 174.311 0.039 RESID 444 (L): CA 53.849 53.849 53.927 -0.078 RESID 444 (L): CB 46.043 46.043 44.407 1.637 RESID 444 (L): H 9.181 9.181 9.096 0.085 RESID 445 (K): N 125.446 125.446 123.865 1.581 RESID 445 (K): HA 5.111 5.111 5.208 -0.097 RESID 445 (K): C 176.354 176.354 175.369 0.985 RESID 445 (K): CA 55.145 55.145 54.336 0.810 RESID 445 (K): CB 35.861 35.861 37.093 -1.232 RESID 445 (K): H 9.093 9.093 8.176 0.917 RESID 446 (V): N 119.855 119.855 119.966 -0.111 RESID 446 (V): HA 3.399 3.399 3.979 -0.580 RESID 446 (V): C 176.855 176.855 176.366 0.489 RESID 446 (V): CA 65.721 65.721 63.390 2.331 RESID 446 (V): CB 31.829 31.829 30.872 0.958 RESID 446 (V): H 7.610 7.610 8.512 -0.902 RESID 447 (G): N 116.956 116.956 115.775 1.181 RESID 447 (G): C 174.492 174.492 174.107 0.385 RESID 447 (G): CA 44.692 44.692 44.901 -0.208 RESID 447 (G): H 9.215 9.215 8.918 0.297 RESID 448 (D): N 123.061 123.061 122.963 0.098 RESID 448 (D): HA 4.990 4.990 5.067 -0.077 RESID 448 (D): C 174.800 174.800 174.109 0.691 RESID 448 (D): CA 53.729 53.729 52.292 1.437 RESID 448 (D): CB 40.529 40.529 41.813 -1.284 RESID 448 (D): H 8.114 8.114 7.615 0.499 RESID 449 (P): HA 5.053 5.053 5.109 -0.056 RESID 449 (P): C 175.965 175.965 176.767 -0.802 RESID 449 (P): CA 62.189 62.189 62.631 -0.442 RESID 449 (P): CB 31.562 31.562 31.753 -0.191 RESID 450 (I): N 119.436 119.436 121.558 -2.122 RESID 450 (I): HA 5.297 5.297 4.813 0.484 RESID 450 (I): C 173.654 173.654 174.452 -0.798 RESID 450 (I): CA 59.550 59.550 59.399 0.151 RESID 450 (I): CB 43.329 43.329 41.257 2.072 RESID 450 (I): H 8.655 8.655 8.697 -0.042 RESID 451 (V): N 124.081 124.081 119.960 4.121 RESID 451 (V): HA 4.667 4.667 5.028 -0.361 RESID 451 (V): C 175.310 175.310 173.950 1.360 RESID 451 (V): CA 61.888 61.888 60.215 1.673 RESID 451 (V): CB 34.196 34.196 34.661 -0.466 RESID 451 (V): H 8.634 8.634 8.100 0.534 RESID 452 (V): N 124.711 124.711 128.242 -3.531 RESID 452 (V): HA 4.892 4.892 4.568 0.324 RESID 452 (V): C 174.357 174.357 176.081 -1.724 RESID 452 (V): CA 59.552 59.552 60.712 -1.160 RESID 452 (V): CB 33.000 33.000 32.741 0.259 RESID 452 (V): H 8.188 8.188 9.157 -0.969 RESID 453 (G): N 115.346 115.346 118.591 -3.245 RESID 453 (G): C 175.882 175.882 174.557 1.325 RESID 453 (G): CA 47.190 47.190 46.873 0.316 RESID 453 (G): H 8.624 8.624 8.682 -0.058 RESID 454 (T): N 118.350 118.350 120.416 -2.066 RESID 454 (T): HA 4.542 4.542 4.527 0.015 RESID 454 (T): C 174.449 174.449 173.909 0.540 RESID 454 (T): CA 61.494 61.494 62.936 -1.442 RESID 454 (T): CB 69.003 69.003 69.481 -0.478 RESID 454 (T): H 9.178 9.178 8.397 0.781 RESID 455 (T): N 118.515 118.515 119.450 -0.935 RESID 455 (T): HA 5.069 5.069 4.594 0.475 RESID 455 (T): C 172.905 172.905 172.730 0.175 RESID 455 (T): CA 60.249 60.249 62.526 -2.277 RESID 455 (T): CB 70.321 70.321 70.319 0.003 RESID 455 (T): H 8.861 8.861 8.022 0.839 RESID 456 (Y): N 118.020 118.020 124.586 -6.566 RESID 456 (Y): HA 5.469 5.469 5.480 -0.011 RESID 456 (Y): C 173.540 173.540 174.538 -0.998 RESID 456 (Y): CA 56.060 56.060 55.095 0.965 RESID 456 (Y): CB 40.429 40.429 41.491 -1.062 RESID 456 (Y): H 8.963 8.963 8.595 0.368 RESID 457 (G): N 105.066 105.066 107.809 -2.743 RESID 457 (G): C 171.432 171.432 171.714 -0.282 RESID 457 (G): CA 45.962 45.962 45.594 0.367 RESID 457 (G): H 8.628 8.628 8.567 0.061 RESID 458 (R): N 122.757 122.757 119.582 3.175 RESID 458 (R): HA 5.177 5.177 5.160 0.017 RESID 458 (R): C 175.536 175.536 175.232 0.304 RESID 458 (R): CA 54.985 54.985 54.433 0.552 RESID 458 (R): CB 32.991 32.991 34.557 -1.567 RESID 458 (R): H 7.718 7.718 8.060 -0.342 RESID 459 (V): N 122.971 122.971 126.761 -3.790 RESID 459 (V): HA 3.794 3.794 4.483 -0.689 RESID 459 (V): C 177.039 177.039 176.668 0.371 RESID 459 (V): CA 64.846 64.846 63.535 1.311 RESID 459 (V): CB 31.687 31.687 30.789 0.898 RESID 459 (V): H 8.537 8.537 8.661 -0.124 RESID 460 (R): N 132.495 132.495 131.894 0.601 RESID 460 (R): HA 4.406 4.406 4.391 0.015 RESID 460 (R): C 175.346 175.346 175.340 0.006 RESID 460 (R): CA 57.357 57.357 56.933 0.424 RESID 460 (R): CB 30.860 30.860 31.290 -0.430 RESID 460 (R): H 8.795 8.795 8.982 -0.187 RESID 461 (A): N 119.625 119.625 118.127 1.498 RESID 461 (A): HA 4.442 4.442 4.453 -0.011 RESID 461 (A): C 174.955 174.955 174.990 -0.035 RESID 461 (A): CA 51.575 51.575 51.021 0.554 RESID 461 (A): CB 21.596 21.596 22.249 -0.653 RESID 461 (A): H 7.486 7.486 8.401 -0.915 RESID 462 (M): N 118.846 118.846 120.390 -1.544 RESID 462 (M): HA 5.278 5.278 5.184 0.094 RESID 462 (M): C 174.393 174.393 174.480 -0.087 RESID 462 (M): CA 55.208 55.208 53.686 1.522 RESID 462 (M): CB 37.847 37.847 36.935 0.912 RESID 462 (M): H 8.608 8.608 8.114 0.494 RESID 463 (V): N 121.950 121.950 125.366 -3.416 RESID 463 (V): HA 4.975 4.975 5.013 -0.038 RESID 463 (V): C 175.852 175.852 175.174 0.678 RESID 463 (V): CA 60.262 60.262 59.325 0.937 RESID 463 (V): CB 35.492 35.492 33.790 1.702 RESID 463 (V): H 8.768 8.768 9.057 -0.289 RESID 464 (N): N 123.438 123.438 123.439 -0.001 RESID 464 (N): HA 5.032 5.032 5.063 -0.031 RESID 464 (N): C 176.659 176.659 176.147 0.512 RESID 464 (N): CA 51.436 51.436 51.656 -0.220 RESID 464 (N): CB 39.095 39.095 40.590 -1.495 RESID 464 (N): H 8.765 8.765 8.635 0.130 RESID 465 (D): N 117.873 117.873 119.410 -1.537 RESID 465 (D): HA 4.395 4.395 4.433 -0.038 RESID 465 (D): C 177.198 177.198 177.062 0.136 RESID 465 (D): CA 56.335 56.335 56.724 -0.389 RESID 465 (D): CB 39.901 39.901 40.608 -0.707 RESID 465 (D): H 9.043 9.043 8.486 0.557 RESID 466 (S): N 114.151 114.151 113.241 0.910 RESID 466 (S): HA 4.703 4.703 4.590 0.113 RESID 466 (S): C 174.942 174.942 175.015 -0.073 RESID 466 (S): CA 58.281 58.281 59.057 -0.776 RESID 466 (S): CB 63.943 63.943 64.482 -0.539 RESID 466 (S): H 7.811 7.811 8.688 -0.877 RESID 467 (G): N 109.342 109.342 108.861 0.481 RESID 467 (G): C 174.075 174.075 173.329 0.746 RESID 467 (G): CA 45.700 45.700 45.408 0.292 RESID 467 (G): H 8.317 8.317 8.230 0.087 RESID 468 (R): N 120.971 120.971 118.811 2.160 RESID 468 (R): HA 4.461 4.461 4.467 -0.006 RESID 468 (R): C 175.624 175.624 175.430 0.194 RESID 468 (R): CA 55.003 55.003 54.397 0.606 RESID 468 (R): CB 31.231 31.231 31.101 0.130 RESID 468 (R): H 7.861 7.861 7.824 0.037 RESID 469 (R): N 123.800 123.800 124.133 -0.333 RESID 469 (R): HA 4.861 4.861 4.714 0.147 RESID 469 (R): C 177.027 177.027 175.968 1.059 RESID 469 (R): CA 56.566 56.566 56.269 0.297 RESID 469 (R): CB 30.274 30.274 30.533 -0.259 RESID 469 (R): H 8.631 8.631 8.451 0.180 RESID 470 (V): N 117.176 117.176 122.880 -5.704 RESID 470 (V): HA 4.772 4.772 4.664 0.108 RESID 470 (V): C 175.117 175.117 174.500 0.617 RESID 470 (V): CA 59.521 59.521 59.514 0.007 RESID 470 (V): CB 35.763 35.763 35.850 -0.087 RESID 470 (V): H 8.283 8.283 8.678 -0.395 RESID 471 (K): N 118.230 118.230 118.492 -0.262 RESID 471 (K): HA 4.541 4.541 4.496 0.045 RESID 471 (K): C 176.123 176.123 176.191 -0.068 RESID 471 (K): CA 56.730 56.730 56.554 0.176 RESID 471 (K): CB 34.015 34.015 34.745 -0.730 RESID 471 (K): H 8.757 8.757 8.579 0.178 RESID 472 (E): N 115.807 115.807 118.995 -3.188 RESID 472 (E): HA 5.285 5.285 4.884 0.401 RESID 472 (E): C 173.673 173.673 175.226 -1.553 RESID 472 (E): CA 54.554 54.554 54.966 -0.412 RESID 472 (E): CB 33.394 33.394 32.630 0.764 RESID 472 (E): H 7.447 7.447 7.828 -0.381 RESID 473 (A): N 123.402 123.402 127.046 -3.644 RESID 473 (A): HA 4.752 4.752 4.772 -0.020 RESID 473 (A): C 175.198 175.198 175.702 -0.504 RESID 473 (A): CA 52.284 52.284 51.147 1.137 RESID 473 (A): CB 23.482 23.482 22.223 1.259 RESID 473 (A): H 9.133 9.133 9.166 -0.033 RESID 474 (G): N 111.104 111.104 109.240 1.864 RESID 474 (G): C 170.713 170.713 172.479 -1.766 RESID 474 (G): CA 43.689 43.689 42.057 1.632 RESID 474 (G): H 7.946 7.946 8.628 -0.682 RESID 475 (P): HA 4.311 4.311 4.395 -0.084 RESID 475 (P): C 177.714 177.714 177.136 0.578 RESID 475 (P): CA 63.737 63.737 63.394 0.343 RESID 475 (P): CB 32.731 32.731 32.026 0.705 RESID 476 (S): N 112.937 112.937 112.619 0.318 RESID 476 (S): HA 4.112 4.112 4.020 0.092 RESID 476 (S): C 173.248 173.248 173.827 -0.579 RESID 476 (S): CA 60.499 60.499 59.821 0.678 RESID 476 (S): CB 62.436 62.436 62.404 0.032 RESID 476 (S): H 8.696 8.696 9.052 -0.356 RESID 477 (M): N 121.086 121.086 121.671 -0.585 RESID 477 (M): HA 4.998 4.998 4.937 0.061 RESID 477 (M): CA 53.511 53.511 53.398 0.113 RESID 477 (M): CB 34.476 34.476 34.748 -0.272 RESID 477 (M): H 8.033 8.033 7.452 0.581 RESID 478 (P): HA 5.390 5.390 5.240 0.150 RESID 478 (P): C 177.707 177.707 175.895 1.812 RESID 478 (P): CA 62.194 62.194 62.441 -0.247 RESID 478 (P): CB 31.662 31.662 31.554 0.108 RESID 479 (V): N 116.453 116.453 117.516 -1.063 RESID 479 (V): HA 4.948 4.948 4.909 0.039 RESID 479 (V): C 173.456 173.456 173.681 -0.225 RESID 479 (V): CA 58.807 58.807 59.497 -0.690 RESID 479 (V): CB 36.283 36.283 36.332 -0.049 RESID 479 (V): H 8.824 8.824 8.855 -0.031 RESID 480 (E): N 124.770 124.770 122.105 2.665 RESID 480 (E): HA 5.167 5.167 5.436 -0.269 RESID 480 (E): C 177.424 177.424 176.048 1.376 RESID 480 (E): CA 55.139 55.139 53.831 1.308 RESID 480 (E): CB 31.745 31.745 32.640 -0.895 RESID 480 (E): H 9.124 9.124 8.896 0.228 RESID 481 (I): N 120.936 120.936 122.247 -1.311 RESID 481 (I): HA 5.706 5.706 5.230 0.476 RESID 481 (I): C 175.572 175.572 175.072 0.500 RESID 481 (I): CA 58.807 58.807 59.253 -0.446 RESID 481 (I): CB 42.002 42.002 40.660 1.342 RESID 481 (I): H 9.392 9.392 8.723 0.669 RESID 482 (T): N 110.801 110.801 110.347 0.454 RESID 482 (T): HA 4.879 4.879 5.317 -0.438 RESID 482 (T): C 175.338 175.338 175.013 0.325 RESID 482 (T): CA 59.659 59.659 59.956 -0.297 RESID 482 (T): CB 71.259 71.259 72.441 -1.182 RESID 482 (T): H 7.750 7.750 7.967 -0.217 RESID 483 (G): N 107.028 107.028 109.102 -2.074 RESID 483 (G): C 175.915 175.915 174.296 1.619 RESID 483 (G): CA 44.838 44.838 45.817 -0.979 RESID 483 (G): H 9.118 9.118 8.722 0.396 RESID 484 (L): N 119.085 119.085 120.497 -1.412 RESID 484 (L): HA 4.438 4.438 4.218 0.220 RESID 484 (L): C 177.210 177.210 176.585 0.625 RESID 484 (L): CA 54.843 54.843 54.790 0.053 RESID 484 (L): CB 42.905 42.905 42.581 0.324 RESID 484 (L): H 7.635 7.635 8.084 -0.449 RESID 485 (H): N 117.566 117.566 116.410 1.156 RESID 485 (H): HA 4.206 4.206 4.328 -0.122 RESID 485 (H): C 173.625 173.625 173.590 0.035 RESID 485 (H): CA 58.759 58.759 56.874 1.885 RESID 485 (H): CB 28.844 28.844 29.853 -1.009 RESID 485 (H): H 8.685 8.685 8.125 0.560 RESID 486 (D): N 115.776 115.776 117.773 -1.997 RESID 486 (D): HA 4.821 4.821 4.668 0.153 RESID 486 (D): C 172.539 172.539 174.635 -2.096 RESID 486 (D): CA 51.249 51.249 52.759 -1.510 RESID 486 (D): CB 44.172 44.172 43.184 0.988 RESID 486 (D): H 7.558 7.558 7.733 -0.175 RESID 487 (V): N 119.107 119.107 121.119 -2.012 RESID 487 (V): HA 3.923 3.923 4.302 -0.379 RESID 487 (V): C 175.504 175.504 174.411 1.093 RESID 487 (V): CA 61.101 61.101 59.664 1.437 RESID 487 (V): CB 32.566 32.566 31.651 0.915 RESID 487 (V): H 8.694 8.694 8.285 0.409 RESID 488 (P): HA 4.848 4.848 4.558 0.290 RESID 488 (P): C 172.542 172.542 175.596 -3.054 RESID 488 (P): CA 62.379 62.379 61.986 0.393 RESID 488 (P): CB 32.218 32.218 32.418 -0.200 RESID 489 (Q): N 115.692 115.692 118.851 -3.159 RESID 489 (Q): HA 4.471 4.471 4.512 -0.041 RESID 489 (Q): C 175.929 175.929 175.456 0.473 RESID 489 (Q): CA 54.200 54.200 54.379 -0.179 RESID 489 (Q): CB 31.296 31.296 31.778 -0.482 RESID 489 (Q): H 8.688 8.688 8.511 0.177 RESID 490 (A): N 124.403 124.403 126.046 -1.643 RESID 490 (A): HA 3.654 3.654 4.184 -0.530 RESID 490 (A): C 178.604 178.604 178.080 0.524 RESID 490 (A): CA 53.976 53.976 53.159 0.817 RESID 490 (A): CB 17.894 17.894 18.491 -0.598 RESID 490 (A): H 8.660 8.660 8.748 -0.088 RESID 491 (G): N 112.651 112.651 114.085 -1.434 RESID 491 (G): C 174.870 174.870 174.067 0.803 RESID 491 (G): CA 44.979 44.979 44.935 0.044 RESID 491 (G): H 9.116 9.116 8.559 0.557 RESID 492 (D): N 121.686 121.686 120.805 0.881 RESID 492 (D): HA 4.602 4.602 4.866 -0.264 RESID 492 (D): C 175.548 175.548 175.007 0.541 RESID 492 (D): CA 55.636 55.636 53.565 2.071 RESID 492 (D): CB 41.879 41.879 42.879 -1.000 RESID 492 (D): H 8.171 8.171 7.821 0.350 RESID 493 (R): N 119.848 119.848 118.372 1.476 RESID 493 (R): HA 5.116 5.116 5.297 -0.181 RESID 493 (R): C 176.668 176.668 175.904 0.764 RESID 493 (R): CA 54.893 54.893 55.138 -0.245 RESID 493 (R): CB 31.540 31.540 31.159 0.381 RESID 493 (R): H 8.863 8.863 8.497 0.366 RESID 494 (F): N 119.514 119.514 119.752 -0.238 RESID 494 (F): HA 6.168 6.168 5.486 0.682 RESID 494 (F): C 173.470 173.470 173.268 0.202 RESID 494 (F): CA 54.772 54.772 55.019 -0.247 RESID 494 (F): CB 45.207 45.207 42.922 2.285 RESID 494 (F): H 8.565 8.565 9.046 -0.481 RESID 495 (M): N 118.693 118.693 120.565 -1.872 RESID 495 (M): HA 5.158 5.158 4.819 0.339 RESID 495 (M): C 174.326 174.326 174.018 0.308 RESID 495 (M): CA 55.320 55.320 53.870 1.450 RESID 495 (M): CB 37.170 37.170 36.590 0.580 RESID 495 (M): H 8.951 8.951 9.181 -0.230 RESID 496 (V): N 123.902 123.902 126.089 -2.187 RESID 496 (V): HA 4.869 4.869 4.413 0.456 RESID 496 (V): C 175.617 175.617 173.796 1.821 RESID 496 (V): CA 62.391 62.391 61.635 0.756 RESID 496 (V): CB 33.351 33.351 33.165 0.186 RESID 496 (V): H 8.244 8.244 8.595 -0.351 RESID 497 (F): N 126.640 126.640 128.286 -1.646 RESID 497 (F): HA 4.857 4.857 4.754 0.103 RESID 497 (F): C 174.282 174.282 173.853 0.429 RESID 497 (F): CA 57.527 57.527 56.415 1.112 RESID 497 (F): CB 42.877 42.877 41.829 1.048 RESID 497 (F): H 8.247 8.247 8.587 -0.340 RESID 498 (E): N 120.485 120.485 125.314 -4.829 RESID 498 (E): HA 4.274 4.274 4.560 -0.286 RESID 498 (E): C 175.443 175.443 174.412 1.031 RESID 498 (E): CA 57.167 57.167 54.636 2.531 RESID 498 (E): CB 29.824 29.824 31.038 -1.214 RESID 498 (E): H 8.665 8.665 8.004 0.661 RESID 499 (D): N 119.698 119.698 119.943 -0.245 RESID 499 (D): HA 4.706 4.706 4.505 0.201 RESID 499 (D): CA 53.597 53.597 55.185 -1.588 RESID 499 (D): CB 42.242 42.242 42.076 0.166 RESID 499 (D): H 8.157 8.157 8.447 -0.290 RESID 500 (E): N 123.477 123.477 120.750 2.727 RESID 500 (E): HA 4.172 4.172 3.906 0.266 RESID 500 (E): C 177.182 177.182 178.847 -1.665 RESID 500 (E): CA 58.131 58.131 59.958 -1.827 RESID 500 (E): CB 29.985 29.985 29.273 0.712 RESID 500 (E): H 8.880 8.880 8.912 -0.032 RESID 501 (K): N 121.327 121.327 118.615 2.712 RESID 501 (K): HA 4.785 4.785 4.087 0.698 RESID 501 (K): C 177.994 177.994 178.974 -0.980 RESID 501 (K): CA 58.206 58.206 59.340 -1.134 RESID 501 (K): CB 32.096 32.096 32.145 -0.049 RESID 501 (K): H 8.424 8.424 8.357 0.067 RESID 502 (K): N 120.707 120.707 119.397 1.310 RESID 502 (K): HA 4.171 4.171 4.140 0.031 RESID 502 (K): C 177.100 177.100 178.743 -1.643 RESID 502 (K): CA 57.241 57.241 58.482 -1.241 RESID 502 (K): CB 32.595 32.595 32.447 0.148 RESID 502 (K): H 8.091 8.091 7.532 0.559 RESID 503 (A): N 122.298 122.298 122.455 -0.157 RESID 503 (A): HA 3.924 3.924 4.085 -0.162 RESID 503 (A): C 177.986 177.986 179.410 -1.424 RESID 503 (A): CA 53.771 53.771 55.073 -1.302 RESID 503 (A): CB 18.791 18.791 18.172 0.619 RESID 503 (A): H 7.861 7.861 8.559 -0.698 RESID 504 (R): N 118.387 118.387 118.870 -0.483 RESID 504 (R): HA 3.782 3.782 4.178 -0.396 RESID 504 (R): C 176.796 176.796 177.841 -1.045 RESID 504 (R): CA 57.397 57.397 58.639 -1.242 RESID 504 (R): CB 30.329 30.329 30.268 0.061 RESID 504 (R): H 8.050 8.050 7.960 0.090 RESID 505 (Q): N 119.977 119.977 116.751 3.226 RESID 505 (Q): HA 4.729 4.729 4.148 0.581 RESID 505 (Q): C 177.193 177.193 177.666 -0.473 RESID 505 (Q): CA 57.228 57.228 57.932 -0.704 RESID 505 (Q): CB 29.115 29.115 28.506 0.609 RESID 505 (Q): H 8.094 8.094 7.690 0.404 RESID 506 (I): N 121.055 121.055 117.559 3.496 RESID 506 (I): HA 4.024 4.024 4.061 -0.037 RESID 506 (I): C 177.411 177.411 177.450 -0.039 RESID 506 (I): CA 62.366 62.366 62.821 -0.455 RESID 506 (I): CB 37.954 37.954 39.175 -1.221 RESID 506 (I): H 8.079 8.079 7.550 0.529 RESID 507 (G): N 110.948 110.948 104.854 6.094 RESID 507 (G): C 174.601 174.601 174.255 0.346 RESID 507 (G): CA 46.128 46.128 45.958 0.170 RESID 507 (G): H 8.412 8.412 8.301 0.111 RESID 508 (E): N 120.252 120.252 124.779 -4.527 RESID 508 (E): HA 4.229 4.229 4.325 -0.096 RESID 508 (E): C 176.867 176.867 174.931 1.936 RESID 508 (E): CA 57.458 57.458 54.054 3.404 RESID 508 (E): CB 30.096 30.096 28.175 1.921 RESID 508 (E): H 8.256 8.256 8.461 -0.205 RESID 509 (A): N 124.066 124.066 124.046 0.020 RESID 509 (A): HA 4.323 4.323 4.770 -0.447 RESID 509 (A): C 177.758 177.758 176.254 1.504 RESID 509 (A): CA 53.013 53.013 51.303 1.710 RESID 509 (A): CB 19.054 19.054 21.120 -2.066 RESID 509 (A): H 8.177 8.177 7.904 0.273 RESID 510 (R): N 119.208 119.208 124.698 -5.490 RESID 510 (R): HA 4.314 4.314 4.371 -0.057 RESID 510 (R): C 175.770 175.770 175.631 0.139 RESID 510 (R): CA 56.569 56.569 55.282 1.287 RESID 510 (R): CB 30.565 30.565 29.029 1.536 RESID 510 (R): H 8.218 8.218 8.658 -0.440 RESID 511 (A): N 125.888 125.888 129.461 -3.573 RESID 511 (A): C 177.589 177.589 176.787 0.802 RESID 511 (A): CA 52.707 52.707 52.173 0.534 RESID 511 (A): CB 19.244 19.244 18.637 0.607 RESID 511 (A): H 8.441 8.441 8.558 -0.117 RESID 512 (Q): N 119.628 119.628 123.821 -4.193 RESID 512 (Q): HA 4.373 4.373 4.441 -0.068 RESID 512 (Q): C 175.828 175.828 174.286 1.542 RESID 512 (Q): CA 55.972 55.972 55.891 0.081 RESID 512 (Q): CB 29.605 29.605 29.181 0.424 RESID 512 (Q): H 8.376 8.376 8.458 -0.082 RESID 513 (R): N 122.345 122.345 121.635 0.710 RESID 513 (R): HA 4.348 4.348 4.745 -0.397 RESID 513 (R): C 175.344 175.344 175.498 -0.154 RESID 513 (R): CA 56.302 56.302 55.812 0.490 RESID 513 (R): CB 30.748 30.748 31.454 -0.706 RESID 513 (R): H 8.314 8.314 8.500 -0.186 N HA C CA CB H RESID 402 (L): 1.309 -0.086 -0.967 1.048 0.198 0.331 RESID 403 (L): 3.488 0.000 -1.148 0.360 -0.113 0.303 RESID 404 (V): 5.339 0.144 0.310 -1.207 1.225 0.030 RESID 405 (S): -0.322 -0.000 1.587 0.733 0.997 0.446 RESID 406 (E): -4.638 0.139 0.012 -0.212 0.968 0.176 RESID 407 (M): 2.142 ----- 0.513 0.873 -0.020 0.161 RESID 408 (E): 2.341 ----- -0.102 0.061 3.296 0.430 RESID 409 (E): -1.599 -0.304 2.785 1.173 -1.599 -0.171 RESID 410 (L): -3.197 -0.667 1.818 1.019 -0.884 -0.514 RESID 411 (K): 0.044 0.016 -0.969 -1.433 -0.136 -0.665 RESID 412 (A): 1.794 0.069 0.596 -0.917 -0.603 -0.452 RESID 413 (N): 4.418 -0.279 0.387 0.692 -1.979 0.346 RESID 414 (P): ----- -0.011 0.916 0.150 0.354 ----- RESID 415 (N): -1.695 -0.042 -0.517 1.977 -1.526 0.236 RESID 416 (R): 1.706 ----- -0.597 ----- ----- -0.107 RESID 417 (R): ----- ----- ----- 1.965 ----- ----- RESID 418 (A): -2.676 0.872 -0.113 0.562 3.238 -0.606 RESID 419 (V): -6.586 0.260 0.773 -0.648 2.288 0.647 RESID 420 (G): 1.773 ----- 0.129 4.113 ----- -1.660 RESID 421 (T): -1.639 0.279 -1.487 -0.949 1.468 0.410 RESID 422 (V): -1.409 0.149 -0.134 -0.311 1.050 0.066 RESID 423 (I): 5.380 -0.081 -0.527 0.028 -0.466 0.662 RESID 424 (E): -2.604 -0.039 -1.381 0.333 -0.375 -0.586 RESID 425 (A): 0.558 0.586 -1.115 1.075 1.598 0.353 RESID 426 (K): -5.599 -0.034 -1.045 0.119 0.439 0.650 RESID 427 (L): 3.576 -0.372 -0.388 0.286 -0.715 0.453 RESID 428 (D): 6.959 -0.006 0.066 0.057 1.159 -0.572 RESID 429 (K): 1.300 -0.211 0.548 1.696 0.536 0.160 RESID 430 (G): -2.364 ----- 0.021 0.255 ----- -0.019 RESID 431 (R): -2.628 0.152 -0.021 -0.124 1.942 -0.571 RESID 432 (G): 3.767 ----- -0.313 0.047 ----- 0.647 RESID 433 (P): ----- -0.075 1.111 0.539 1.527 ----- RESID 434 (V): 7.343 -0.642 -0.076 2.567 -0.849 1.762 RESID 435 (A): -0.111 0.372 -0.579 -1.076 1.433 -0.429 RESID 436 (T): -2.337 0.162 -0.866 -0.485 -0.070 0.691 RESID 437 (L): 5.494 -0.078 0.234 0.060 -1.285 0.479 RESID 438 (L): -0.149 -0.598 1.110 0.287 0.392 0.302 RESID 439 (V): 2.998 -0.420 1.088 1.842 -1.522 0.723 RESID 440 (Q): -0.906 0.104 -0.092 0.502 1.136 0.920 RESID 441 (A): -0.349 0.135 -1.495 -0.553 3.215 0.026 RESID 442 (G): 1.841 ----- -1.030 -0.466 ----- 0.640 RESID 443 (T): -5.672 0.621 -0.211 -0.230 0.994 -0.458 RESID 444 (L): 3.745 -0.127 0.039 -0.078 1.637 0.085 RESID 445 (K): 1.581 -0.097 0.985 0.810 -1.232 0.917 RESID 446 (V): -0.111 -0.580 0.489 2.331 0.958 -0.902 RESID 447 (G): 1.181 ----- 0.385 -0.208 ----- 0.297 RESID 448 (D): 0.098 -0.077 0.691 1.437 -1.284 0.499 RESID 449 (P): ----- -0.056 -0.802 -0.442 -0.191 ----- RESID 450 (I): -2.122 0.484 -0.798 0.151 2.072 -0.042 RESID 451 (V): 4.121 -0.361 1.360 1.673 -0.466 0.534 RESID 452 (V): -3.531 0.324 -1.724 -1.160 0.259 -0.969 RESID 453 (G): -3.245 ----- 1.325 0.316 ----- -0.058 RESID 454 (T): -2.066 0.015 0.540 -1.442 -0.478 0.781 RESID 455 (T): -0.935 0.475 0.175 -2.277 0.003 0.839 RESID 456 (Y): -6.566 -0.011 -0.998 0.965 -1.062 0.368 RESID 457 (G): -2.743 ----- -0.282 0.367 ----- 0.061 RESID 458 (R): 3.175 0.017 0.304 0.552 -1.567 -0.342 RESID 459 (V): -3.790 -0.689 0.371 1.311 0.898 -0.124 RESID 460 (R): 0.601 0.015 0.006 0.424 -0.430 -0.187 RESID 461 (A): 1.498 -0.011 -0.035 0.554 -0.653 -0.915 RESID 462 (M): -1.544 0.094 -0.087 1.522 0.912 0.494 RESID 463 (V): -3.416 -0.038 0.678 0.937 1.702 -0.289 RESID 464 (N): -0.001 -0.031 0.512 -0.220 -1.495 0.130 RESID 465 (D): -1.537 -0.038 0.136 -0.389 -0.707 0.557 RESID 466 (S): 0.910 0.113 -0.073 -0.776 -0.539 -0.877 RESID 467 (G): 0.481 ----- 0.746 0.292 ----- 0.087 RESID 468 (R): 2.160 -0.006 0.194 0.606 0.130 0.037 RESID 469 (R): -0.333 0.147 1.059 0.297 -0.259 0.180 RESID 470 (V): -5.704 0.108 0.617 0.007 -0.087 -0.395 RESID 471 (K): -0.262 0.045 -0.068 0.176 -0.730 0.178 RESID 472 (E): -3.188 0.401 -1.553 -0.412 0.764 -0.381 RESID 473 (A): -3.644 -0.020 -0.504 1.137 1.259 -0.033 RESID 474 (G): 1.864 ----- -1.766 1.632 ----- -0.682 RESID 475 (P): ----- -0.084 0.578 0.343 0.705 ----- RESID 476 (S): 0.318 0.092 -0.579 0.678 0.032 -0.356 RESID 477 (M): -0.585 0.061 ----- 0.113 -0.272 0.581 RESID 478 (P): ----- 0.150 1.812 -0.247 0.108 ----- RESID 479 (V): -1.063 0.039 -0.225 -0.690 -0.049 -0.031 RESID 480 (E): 2.665 -0.269 1.376 1.308 -0.895 0.228 RESID 481 (I): -1.311 0.476 0.500 -0.446 1.342 0.669 RESID 482 (T): 0.454 -0.438 0.325 -0.297 -1.182 -0.217 RESID 483 (G): -2.074 ----- 1.619 -0.979 ----- 0.396 RESID 484 (L): -1.412 0.220 0.625 0.053 0.324 -0.449 RESID 485 (H): 1.156 -0.122 0.035 1.885 -1.009 0.560 RESID 486 (D): -1.997 0.153 -2.096 -1.510 0.988 -0.175 RESID 487 (V): -2.012 -0.379 1.093 1.437 0.915 0.409 RESID 488 (P): ----- 0.290 -3.054 0.393 -0.200 ----- RESID 489 (Q): -3.159 -0.041 0.473 -0.179 -0.482 0.177 RESID 490 (A): -1.643 -0.530 0.524 0.817 -0.598 -0.088 RESID 491 (G): -1.434 ----- 0.803 0.044 ----- 0.557 RESID 492 (D): 0.881 -0.264 0.541 2.071 -1.000 0.350 RESID 493 (R): 1.476 -0.181 0.764 -0.245 0.381 0.366 RESID 494 (F): -0.238 0.682 0.202 -0.247 2.285 -0.481 RESID 495 (M): -1.872 0.339 0.308 1.450 0.580 -0.230 RESID 496 (V): -2.187 0.456 1.821 0.756 0.186 -0.351 RESID 497 (F): -1.646 0.103 0.429 1.112 1.048 -0.340 RESID 498 (E): -4.829 -0.286 1.031 2.531 -1.214 0.661 RESID 499 (D): -0.245 0.201 ----- -1.588 0.166 -0.290 RESID 500 (E): 2.727 0.266 -1.665 -1.827 0.712 -0.032 RESID 501 (K): 2.712 0.698 -0.980 -1.134 -0.049 0.067 RESID 502 (K): 1.310 0.031 -1.643 -1.241 0.148 0.559 RESID 503 (A): -0.157 -0.162 -1.424 -1.302 0.619 -0.698 RESID 504 (R): -0.483 -0.396 -1.045 -1.242 0.061 0.090 RESID 505 (Q): 3.226 0.581 -0.473 -0.704 0.609 0.404 RESID 506 (I): 3.496 -0.037 -0.039 -0.455 -1.221 0.529 RESID 507 (G): 6.094 ----- 0.346 0.170 ----- 0.111 RESID 508 (E): -4.527 -0.096 1.936 3.404 1.921 -0.205 RESID 509 (A): 0.020 -0.447 1.504 1.710 -2.066 0.273 RESID 510 (R): -5.490 -0.057 0.139 1.287 1.536 -0.440 RESID 511 (A): -3.573 ----- 0.802 0.534 0.607 -0.117 RESID 512 (Q): -4.193 -0.068 1.542 0.081 0.424 -0.082 RESID 513 (R): 0.710 -0.397 -0.154 0.490 -0.706 -0.186 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 105 Average Difference: 0.239 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 120 Average Difference: -0.040 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 110 Average Difference: -0.059 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 112 Average Difference: -0.306 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 99 Average Difference: -0.209 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 105 Average Difference: -0.070 +/- 0.508 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.037 -0.138 RESID 401 (I): C 171.766 171.766 175.479 -3.713 RESID 401 (I): CA 60.690 60.690 63.092 -2.402 RESID 401 (I): CB 38.966 38.966 38.789 0.177 RESID 402 (L): N 126.710 126.710 119.727 6.983 RESID 402 (L): HA 4.481 4.481 4.653 -0.172 RESID 402 (L): C 176.274 176.274 175.877 0.397 RESID 402 (L): CA 55.116 55.116 53.329 1.787 RESID 402 (L): CB 42.739 42.739 44.685 -1.946 RESID 402 (L): H 8.534 8.534 7.700 0.834 RESID 403 (L): N 125.297 125.297 124.653 0.644 RESID 403 (L): HA 4.416 4.416 4.385 0.031 RESID 403 (L): C 177.291 177.291 177.366 -0.075 RESID 403 (L): CA 55.240 55.240 54.683 0.557 RESID 403 (L): CB 42.533 42.533 41.581 0.952 RESID 403 (L): H 8.549 8.549 8.464 0.085 RESID 404 (V): N 121.507 121.507 125.053 -3.546 RESID 404 (V): HA 4.133 4.133 3.925 0.208 RESID 404 (V): C 176.497 176.497 176.673 -0.176 RESID 404 (V): CA 62.923 62.923 63.182 -0.259 RESID 404 (V): CB 32.845 32.845 31.858 0.987 RESID 404 (V): H 8.245 8.245 8.649 -0.404 RESID 405 (S): N 118.255 118.255 114.106 4.149 RESID 405 (S): HA 4.461 4.461 4.282 0.179 RESID 405 (S): C 175.239 175.239 174.914 0.325 RESID 405 (S): CA 58.912 58.912 58.402 0.510 RESID 405 (S): CB 63.797 63.797 63.712 0.085 RESID 405 (S): H 8.364 8.364 7.974 0.390 RESID 406 (E): N 122.679 122.679 126.655 -3.976 RESID 406 (E): HA 4.337 4.337 4.244 0.093 RESID 406 (E): C 176.278 176.278 176.491 -0.213 RESID 406 (E): CA 56.211 56.211 57.332 -1.121 RESID 406 (E): CB 30.577 30.577 29.780 0.797 RESID 406 (E): H 8.373 8.373 8.471 -0.098 RESID 407 (M): N 122.781 122.781 121.007 1.774 RESID 407 (M): C 176.304 176.304 174.475 1.829 RESID 407 (M): CA 56.496 56.496 55.640 0.856 RESID 407 (M): CB 32.794 32.794 32.622 0.172 RESID 407 (M): H 8.413 8.413 7.921 0.492 RESID 408 (E): N 123.670 123.670 121.421 2.249 RESID 408 (E): C 175.311 175.311 176.255 -0.944 RESID 408 (E): CA 56.228 56.228 55.493 0.735 RESID 408 (E): CB 33.082 33.082 31.960 1.122 RESID 408 (E): H 8.323 8.323 8.134 0.189 RESID 409 (E): N 122.724 122.724 121.783 0.941 RESID 409 (E): HA 4.155 4.155 4.183 -0.028 RESID 409 (E): C 177.262 177.262 176.324 0.938 RESID 409 (E): CA 56.593 56.593 56.906 -0.313 RESID 409 (E): CB 30.282 30.282 29.611 0.671 RESID 409 (E): H 8.471 8.471 8.613 -0.142 RESID 410 (L): N 121.404 121.404 126.531 -5.127 RESID 410 (L): HA 4.249 4.249 4.348 -0.099 RESID 410 (L): C 177.925 177.925 177.062 0.863 RESID 410 (L): CA 56.119 56.119 56.471 -0.352 RESID 410 (L): CB 42.249 42.249 42.921 -0.672 RESID 410 (L): H 8.100 8.100 8.670 -0.570 RESID 411 (K): N 119.826 119.826 119.525 0.301 RESID 411 (K): HA 4.227 4.227 4.399 -0.172 RESID 411 (K): C 176.632 176.632 175.221 1.411 RESID 411 (K): CA 56.971 56.971 56.166 0.805 RESID 411 (K): CB 32.728 32.728 34.279 -1.551 RESID 411 (K): H 7.962 7.962 8.180 -0.218 RESID 412 (A): N 122.563 122.563 121.695 0.868 RESID 412 (A): HA 4.310 4.310 4.427 -0.117 RESID 412 (A): C 177.179 177.179 175.134 2.045 RESID 412 (A): CA 52.622 52.622 51.795 0.827 RESID 412 (A): CB 19.242 19.242 20.455 -1.213 RESID 412 (A): H 7.977 7.977 7.802 0.175 RESID 413 (N): N 118.010 118.010 120.844 -2.834 RESID 413 (N): HA 4.977 4.977 4.523 0.454 RESID 413 (N): C 173.661 173.661 173.676 -0.015 RESID 413 (N): CA 51.441 51.441 53.286 -1.845 RESID 413 (N): CB 39.319 39.319 38.412 0.907 RESID 413 (N): H 8.158 8.158 9.130 -0.972 RESID 414 (P): HA 4.463 4.463 4.361 0.102 RESID 414 (P): C 177.000 177.000 176.678 0.322 RESID 414 (P): CA 63.826 63.826 64.764 -0.938 RESID 414 (P): CB 32.296 32.296 32.202 0.094 RESID 415 (N): N 117.466 117.466 118.629 -1.163 RESID 415 (N): HA 4.766 4.766 4.823 -0.057 RESID 415 (N): C 174.947 174.947 173.971 0.976 RESID 415 (N): CA 53.594 53.594 52.080 1.514 RESID 415 (N): CB 38.968 38.968 39.645 -0.678 RESID 415 (N): H 8.493 8.493 8.323 0.170 RESID 416 (R): N 121.674 121.674 125.656 -3.982 RESID 416 (R): C 176.283 176.283 175.683 0.600 RESID 416 (R): H 8.380 8.380 8.775 -0.395 RESID 417 (R): CA 56.858 56.858 56.096 0.763 RESID 418 (A): N 121.563 121.563 124.607 -3.044 RESID 418 (A): HA 5.141 5.141 4.578 0.563 RESID 418 (A): C 176.129 176.129 175.792 0.337 RESID 418 (A): CA 52.411 52.411 50.661 1.750 RESID 418 (A): CB 20.792 20.792 18.477 2.315 RESID 418 (A): H 7.802 7.802 8.226 -0.424 RESID 419 (V): N 112.963 112.963 115.933 -2.970 RESID 419 (V): HA 4.578 4.578 4.562 0.016 RESID 419 (V): C 174.798 174.798 174.076 0.722 RESID 419 (V): CA 59.040 59.040 59.595 -0.555 RESID 419 (V): CB 36.746 36.746 34.613 2.133 RESID 419 (V): H 8.094 8.094 7.452 0.642 RESID 420 (G): N 108.327 108.327 107.161 1.166 RESID 420 (G): C 172.607 172.607 171.875 0.732 RESID 420 (G): CA 47.293 47.293 43.711 3.582 RESID 420 (G): H 6.735 6.735 8.247 -1.512 RESID 421 (T): N 115.084 115.084 112.658 2.426 RESID 421 (T): HA 5.538 5.538 5.266 0.272 RESID 421 (T): C 173.094 173.094 174.549 -1.455 RESID 421 (T): CA 60.284 60.284 59.928 0.355 RESID 421 (T): CB 72.626 72.626 71.793 0.833 RESID 421 (T): H 8.493 8.493 8.088 0.405 RESID 422 (V): N 123.561 123.561 122.701 0.860 RESID 422 (V): HA 4.289 4.289 4.222 0.067 RESID 422 (V): C 176.668 176.668 176.846 -0.178 RESID 422 (V): CA 62.373 62.373 62.630 -0.257 RESID 422 (V): CB 32.604 32.604 32.229 0.375 RESID 422 (V): H 8.909 8.909 8.104 0.805 RESID 423 (I): N 129.529 129.529 124.586 4.943 RESID 423 (I): HA 4.191 4.191 4.351 -0.160 RESID 423 (I): C 175.489 175.489 175.961 -0.472 RESID 423 (I): CA 62.701 62.701 62.826 -0.125 RESID 423 (I): CB 38.543 38.543 38.842 -0.299 RESID 423 (I): H 9.484 9.484 8.828 0.656 RESID 424 (E): N 115.134 115.134 117.506 -2.372 RESID 424 (E): HA 4.577 4.577 4.616 -0.039 RESID 424 (E): C 172.808 172.808 174.166 -1.358 RESID 424 (E): CA 55.145 55.145 54.928 0.216 RESID 424 (E): CB 32.739 32.739 33.076 -0.337 RESID 424 (E): H 7.507 7.507 8.118 -0.611 RESID 425 (A): N 123.872 123.872 123.443 0.429 RESID 425 (A): HA 5.054 5.054 4.478 0.576 RESID 425 (A): C 174.981 174.981 175.980 -0.999 RESID 425 (A): CA 52.580 52.580 51.395 1.185 RESID 425 (A): CB 23.205 23.205 21.924 1.281 RESID 425 (A): H 8.786 8.786 8.455 0.331 RESID 426 (K): N 116.507 116.507 121.098 -4.591 RESID 426 (K): HA 4.642 4.642 4.639 0.003 RESID 426 (K): C 172.964 172.964 173.825 -0.861 RESID 426 (K): CA 55.610 55.610 55.637 -0.027 RESID 426 (K): CB 35.341 35.341 34.806 0.535 RESID 426 (K): H 8.811 8.811 8.412 0.399 RESID 427 (L): N 121.403 121.403 117.795 3.608 RESID 427 (L): HA 4.336 4.336 4.888 -0.552 RESID 427 (L): C 175.174 175.174 175.770 -0.596 RESID 427 (L): CA 54.409 54.409 53.912 0.497 RESID 427 (L): CB 42.304 42.304 43.579 -1.275 RESID 427 (L): H 8.679 8.679 8.369 0.310 RESID 428 (D): N 129.184 129.184 122.837 6.347 RESID 428 (D): HA 4.869 4.869 4.899 -0.030 RESID 428 (D): C 176.706 176.706 176.625 0.081 RESID 428 (D): CA 53.081 53.081 53.025 0.056 RESID 428 (D): CB 44.915 44.915 43.757 1.158 RESID 428 (D): H 7.866 7.866 8.828 -0.962 RESID 429 (K): N 128.220 128.220 126.982 1.238 RESID 429 (K): HA 3.934 3.934 4.110 -0.176 RESID 429 (K): C 177.139 177.139 176.727 0.412 RESID 429 (K): CA 59.722 59.722 58.013 1.709 RESID 429 (K): CB 32.136 32.136 31.628 0.508 RESID 429 (K): H 9.075 9.075 8.860 0.215 RESID 430 (G): N 106.130 106.130 107.902 -1.772 RESID 430 (G): C 175.537 175.537 175.816 -0.279 RESID 430 (G): CA 45.719 45.719 45.269 0.450 RESID 430 (G): H 8.404 8.404 8.730 -0.326 RESID 431 (R): N 118.497 118.497 121.176 -2.679 RESID 431 (R): HA 4.473 4.473 4.354 0.119 RESID 431 (R): C 176.815 176.815 177.075 -0.260 RESID 431 (R): CA 56.791 56.791 56.942 -0.151 RESID 431 (R): CB 32.896 32.896 31.183 1.714 RESID 431 (R): H 8.565 8.565 8.947 -0.382 RESID 432 (G): N 110.434 110.434 107.268 3.166 RESID 432 (G): C 171.330 171.330 171.662 -0.332 RESID 432 (G): CA 44.341 44.341 44.470 -0.129 RESID 432 (G): H 8.430 8.430 8.071 0.359 RESID 433 (P): HA 4.473 4.473 4.654 -0.181 RESID 433 (P): C 176.837 176.837 175.739 1.098 RESID 433 (P): CA 64.075 64.075 63.143 0.932 RESID 433 (P): CB 32.588 32.588 31.043 1.546 RESID 434 (V): N 125.536 125.536 118.799 6.737 RESID 434 (V): HA 4.847 4.847 5.486 -0.639 RESID 434 (V): C 174.210 174.210 174.187 0.023 RESID 434 (V): CA 60.942 60.942 58.429 2.513 RESID 434 (V): CB 35.629 35.629 36.004 -0.375 RESID 434 (V): H 9.393 9.393 8.255 1.138 RESID 435 (A): N 122.274 122.274 124.867 -2.593 RESID 435 (A): HA 5.141 5.141 4.772 0.369 RESID 435 (A): C 175.185 175.185 176.274 -1.089 RESID 435 (A): CA 50.583 50.583 51.206 -0.623 RESID 435 (A): CB 23.358 23.358 21.913 1.444 RESID 435 (A): H 7.862 7.862 8.670 -0.808 RESID 436 (T): N 120.389 120.389 122.884 -2.495 RESID 436 (T): HA 5.075 5.075 4.940 0.135 RESID 436 (T): C 173.384 173.384 174.125 -0.741 RESID 436 (T): CA 62.266 62.266 62.062 0.203 RESID 436 (T): CB 68.601 68.601 68.421 0.180 RESID 436 (T): H 9.300 9.300 8.753 0.547 RESID 437 (L): N 129.246 129.246 124.397 4.849 RESID 437 (L): HA 4.963 4.963 4.966 -0.003 RESID 437 (L): C 174.427 174.427 174.181 0.246 RESID 437 (L): CA 53.254 53.254 52.923 0.331 RESID 437 (L): CB 43.704 43.704 44.712 -1.008 RESID 437 (L): H 9.741 9.741 9.172 0.569 RESID 438 (L): N 121.565 121.565 121.570 -0.005 RESID 438 (L): HA 4.498 4.498 5.053 -0.555 RESID 438 (L): C 176.449 176.449 175.968 0.481 RESID 438 (L): CA 53.668 53.668 53.063 0.605 RESID 438 (L): CB 44.206 44.206 43.040 1.166 RESID 438 (L): H 9.071 9.071 8.128 0.943 RESID 439 (V): N 129.389 129.389 127.359 2.030 RESID 439 (V): HA 3.884 3.884 4.331 -0.447 RESID 439 (V): C 176.014 176.014 174.900 1.114 RESID 439 (V): CA 64.536 64.536 62.953 1.583 RESID 439 (V): CB 31.478 31.478 33.057 -1.579 RESID 439 (V): H 8.876 8.876 8.339 0.537 RESID 440 (Q): N 127.140 127.140 128.023 -0.883 RESID 440 (Q): HA 4.563 4.563 4.449 0.114 RESID 440 (Q): C 175.808 175.808 176.639 -0.831 RESID 440 (Q): CA 56.943 56.943 56.891 0.052 RESID 440 (Q): CB 30.785 30.785 29.563 1.222 RESID 440 (Q): H 9.668 9.668 8.821 0.847 RESID 441 (A): N 121.269 121.269 120.787 0.482 RESID 441 (A): HA 4.457 4.457 4.291 0.166 RESID 441 (A): C 175.327 175.327 177.734 -2.407 RESID 441 (A): CA 52.156 52.156 53.215 -1.059 RESID 441 (A): CB 22.033 22.033 18.568 3.465 RESID 441 (A): H 7.953 7.953 8.186 -0.233 RESID 442 (G): N 107.036 107.036 105.786 1.250 RESID 442 (G): C 171.699 171.699 172.780 -1.081 RESID 442 (G): CA 44.880 44.880 45.005 -0.125 RESID 442 (G): H 8.432 8.432 7.977 0.455 RESID 443 (T): N 110.749 110.749 117.376 -6.627 RESID 443 (T): HA 5.415 5.415 4.602 0.813 RESID 443 (T): C 173.088 173.088 172.840 0.248 RESID 443 (T): CA 61.276 61.276 61.564 -0.288 RESID 443 (T): CB 72.206 72.206 71.419 0.787 RESID 443 (T): H 7.749 7.749 8.128 -0.379 RESID 444 (L): N 130.790 130.790 125.194 5.596 RESID 444 (L): HA 4.547 4.547 4.737 -0.190 RESID 444 (L): C 174.350 174.350 174.059 0.291 RESID 444 (L): CA 53.849 53.849 54.071 -0.222 RESID 444 (L): CB 46.043 46.043 45.009 1.034 RESID 444 (L): H 9.181 9.181 9.029 0.152 RESID 445 (K): N 125.446 125.446 124.969 0.477 RESID 445 (K): HA 5.111 5.111 4.968 0.143 RESID 445 (K): C 176.354 176.354 175.338 1.016 RESID 445 (K): CA 55.145 55.145 53.941 1.204 RESID 445 (K): CB 35.861 35.861 37.382 -1.521 RESID 445 (K): H 9.093 9.093 8.432 0.661 RESID 446 (V): N 119.855 119.855 119.306 0.549 RESID 446 (V): HA 3.399 3.399 3.782 -0.383 RESID 446 (V): C 176.855 176.855 176.221 0.634 RESID 446 (V): CA 65.721 65.721 64.043 1.678 RESID 446 (V): CB 31.829 31.829 31.250 0.580 RESID 446 (V): H 7.610 7.610 8.496 -0.886 RESID 447 (G): N 116.956 116.956 114.769 2.187 RESID 447 (G): C 174.492 174.492 174.288 0.204 RESID 447 (G): CA 44.692 44.692 44.705 -0.013 RESID 447 (G): H 9.215 9.215 8.915 0.300 RESID 448 (D): N 123.061 123.061 123.075 -0.014 RESID 448 (D): HA 4.990 4.990 5.113 -0.123 RESID 448 (D): C 174.800 174.800 174.226 0.574 RESID 448 (D): CA 53.729 53.729 52.603 1.126 RESID 448 (D): CB 40.529 40.529 41.462 -0.933 RESID 448 (D): H 8.114 8.114 7.696 0.418 RESID 449 (P): HA 5.053 5.053 5.360 -0.307 RESID 449 (P): C 175.965 175.965 176.221 -0.256 RESID 449 (P): CA 62.189 62.189 62.589 -0.400 RESID 449 (P): CB 31.562 31.562 32.258 -0.695 RESID 450 (I): N 119.436 119.436 119.430 0.006 RESID 450 (I): HA 5.297 5.297 4.953 0.344 RESID 450 (I): C 173.654 173.654 174.432 -0.778 RESID 450 (I): CA 59.550 59.550 59.397 0.153 RESID 450 (I): CB 43.329 43.329 41.837 1.492 RESID 450 (I): H 8.655 8.655 9.068 -0.413 RESID 451 (V): N 124.081 124.081 124.843 -0.762 RESID 451 (V): HA 4.667 4.667 5.043 -0.376 RESID 451 (V): C 175.310 175.310 174.360 0.950 RESID 451 (V): CA 61.888 61.888 61.355 0.533 RESID 451 (V): CB 34.196 34.196 33.161 1.035 RESID 451 (V): H 8.634 8.634 9.043 -0.409 RESID 452 (V): N 124.711 124.711 127.140 -2.429 RESID 452 (V): HA 4.892 4.892 5.072 -0.180 RESID 452 (V): C 174.357 174.357 176.036 -1.679 RESID 452 (V): CA 59.552 59.552 59.893 -0.341 RESID 452 (V): CB 33.000 33.000 35.931 -2.932 RESID 452 (V): H 8.188 8.188 9.119 -0.931 RESID 453 (G): N 115.346 115.346 119.571 -4.225 RESID 453 (G): C 175.882 175.882 174.784 1.098 RESID 453 (G): CA 47.190 47.190 46.488 0.702 RESID 453 (G): H 8.624 8.624 8.722 -0.098 RESID 454 (T): N 118.350 118.350 107.586 10.764 RESID 454 (T): HA 4.542 4.542 3.848 0.694 RESID 454 (T): C 174.449 174.449 174.078 0.371 RESID 454 (T): CA 61.494 61.494 64.049 -2.555 RESID 454 (T): CB 69.003 69.003 67.654 1.349 RESID 454 (T): H 9.178 9.178 8.533 0.645 RESID 455 (T): N 118.515 118.515 118.652 -0.137 RESID 455 (T): HA 5.069 5.069 4.736 0.333 RESID 455 (T): C 172.905 172.905 172.687 0.218 RESID 455 (T): CA 60.249 60.249 61.661 -1.412 RESID 455 (T): CB 70.321 70.321 71.252 -0.931 RESID 455 (T): H 8.861 8.861 7.635 1.226 RESID 456 (Y): N 118.020 118.020 122.260 -4.240 RESID 456 (Y): HA 5.469 5.469 5.700 -0.231 RESID 456 (Y): C 173.540 173.540 174.243 -0.703 RESID 456 (Y): CA 56.060 56.060 55.103 0.957 RESID 456 (Y): CB 40.429 40.429 41.733 -1.304 RESID 456 (Y): H 8.963 8.963 8.486 0.477 RESID 457 (G): N 105.066 105.066 109.058 -3.992 RESID 457 (G): C 171.432 171.432 171.765 -0.333 RESID 457 (G): CA 45.962 45.962 44.989 0.973 RESID 457 (G): H 8.628 8.628 9.268 -0.640 RESID 458 (R): N 122.757 122.757 119.729 3.028 RESID 458 (R): HA 5.177 5.177 5.366 -0.189 RESID 458 (R): C 175.536 175.536 175.075 0.461 RESID 458 (R): CA 54.985 54.985 54.670 0.315 RESID 458 (R): CB 32.991 32.991 34.622 -1.631 RESID 458 (R): H 7.718 7.718 8.251 -0.533 RESID 459 (V): N 122.971 122.971 126.341 -3.370 RESID 459 (V): HA 3.794 3.794 4.595 -0.801 RESID 459 (V): C 177.039 177.039 176.313 0.726 RESID 459 (V): CA 64.846 64.846 64.043 0.803 RESID 459 (V): CB 31.687 31.687 31.517 0.170 RESID 459 (V): H 8.537 8.537 8.974 -0.437 RESID 460 (R): N 132.495 132.495 130.325 2.170 RESID 460 (R): HA 4.406 4.406 4.587 -0.181 RESID 460 (R): C 175.346 175.346 175.663 -0.317 RESID 460 (R): CA 57.357 57.357 56.441 0.915 RESID 460 (R): CB 30.860 30.860 32.196 -1.336 RESID 460 (R): H 8.795 8.795 9.024 -0.229 RESID 461 (A): N 119.625 119.625 119.432 0.193 RESID 461 (A): HA 4.442 4.442 4.580 -0.138 RESID 461 (A): C 174.955 174.955 175.394 -0.439 RESID 461 (A): CA 51.575 51.575 50.728 0.847 RESID 461 (A): CB 21.596 21.596 22.160 -0.564 RESID 461 (A): H 7.486 7.486 8.261 -0.775 RESID 462 (M): N 118.846 118.846 121.913 -3.067 RESID 462 (M): HA 5.278 5.278 4.944 0.334 RESID 462 (M): C 174.393 174.393 174.247 0.146 RESID 462 (M): CA 55.208 55.208 54.078 1.130 RESID 462 (M): CB 37.847 37.847 35.911 1.936 RESID 462 (M): H 8.608 8.608 8.302 0.306 RESID 463 (V): N 121.950 121.950 126.567 -4.617 RESID 463 (V): HA 4.975 4.975 4.838 0.137 RESID 463 (V): C 175.852 175.852 174.432 1.420 RESID 463 (V): CA 60.262 60.262 59.239 1.023 RESID 463 (V): CB 35.492 35.492 35.365 0.127 RESID 463 (V): H 8.768 8.768 9.142 -0.374 RESID 464 (N): N 123.438 123.438 121.838 1.600 RESID 464 (N): HA 5.032 5.032 5.050 -0.018 RESID 464 (N): C 176.659 176.659 176.390 0.269 RESID 464 (N): CA 51.436 51.436 51.539 -0.103 RESID 464 (N): CB 39.095 39.095 40.620 -1.524 RESID 464 (N): H 8.765 8.765 8.269 0.496 RESID 465 (D): N 117.873 117.873 119.362 -1.489 RESID 465 (D): HA 4.395 4.395 4.469 -0.074 RESID 465 (D): C 177.198 177.198 177.172 0.026 RESID 465 (D): CA 56.335 56.335 57.154 -0.819 RESID 465 (D): CB 39.901 39.901 40.317 -0.416 RESID 465 (D): H 9.043 9.043 8.965 0.078 RESID 466 (S): N 114.151 114.151 113.093 1.058 RESID 466 (S): HA 4.703 4.703 4.459 0.244 RESID 466 (S): C 174.942 174.942 174.849 0.093 RESID 466 (S): CA 58.281 58.281 58.653 -0.372 RESID 466 (S): CB 63.943 63.943 64.189 -0.246 RESID 466 (S): H 7.811 7.811 8.630 -0.819 RESID 467 (G): N 109.342 109.342 107.794 1.548 RESID 467 (G): C 174.075 174.075 173.658 0.417 RESID 467 (G): CA 45.700 45.700 45.379 0.321 RESID 467 (G): H 8.317 8.317 7.770 0.547 RESID 468 (R): N 120.971 120.971 121.061 -0.090 RESID 468 (R): HA 4.461 4.461 4.295 0.166 RESID 468 (R): C 175.624 175.624 175.629 -0.005 RESID 468 (R): CA 55.003 55.003 55.026 -0.023 RESID 468 (R): CB 31.231 31.231 29.932 1.299 RESID 468 (R): H 7.861 7.861 8.010 -0.149 RESID 469 (R): N 123.800 123.800 127.321 -3.521 RESID 469 (R): HA 4.861 4.861 4.715 0.146 RESID 469 (R): C 177.027 177.027 175.534 1.493 RESID 469 (R): CA 56.566 56.566 55.758 0.808 RESID 469 (R): CB 30.274 30.274 30.806 -0.532 RESID 469 (R): H 8.631 8.631 8.565 0.066 RESID 470 (V): N 117.176 117.176 123.053 -5.877 RESID 470 (V): HA 4.772 4.772 4.781 -0.009 RESID 470 (V): C 175.117 175.117 174.319 0.798 RESID 470 (V): CA 59.521 59.521 59.614 -0.093 RESID 470 (V): CB 35.763 35.763 35.008 0.755 RESID 470 (V): H 8.283 8.283 8.882 -0.599 RESID 471 (K): N 118.230 118.230 116.306 1.924 RESID 471 (K): HA 4.541 4.541 4.468 0.073 RESID 471 (K): C 176.123 176.123 175.498 0.625 RESID 471 (K): CA 56.730 56.730 56.893 -0.163 RESID 471 (K): CB 34.015 34.015 33.803 0.212 RESID 471 (K): H 8.757 8.757 8.233 0.524 RESID 472 (E): N 115.807 115.807 119.105 -3.298 RESID 472 (E): HA 5.285 5.285 4.798 0.487 RESID 472 (E): C 173.673 173.673 174.323 -0.650 RESID 472 (E): CA 54.554 54.554 55.077 -0.523 RESID 472 (E): CB 33.394 33.394 32.654 0.740 RESID 472 (E): H 7.447 7.447 7.531 -0.084 RESID 473 (A): N 123.402 123.402 126.685 -3.283 RESID 473 (A): HA 4.752 4.752 4.748 0.004 RESID 473 (A): C 175.198 175.198 175.300 -0.102 RESID 473 (A): CA 52.284 52.284 51.255 1.030 RESID 473 (A): CB 23.482 23.482 23.163 0.319 RESID 473 (A): H 9.133 9.133 8.894 0.239 RESID 474 (G): N 111.104 111.104 108.013 3.091 RESID 474 (G): C 170.713 170.713 172.146 -1.433 RESID 474 (G): CA 43.689 43.689 41.802 1.887 RESID 474 (G): H 7.946 7.946 8.543 -0.597 RESID 475 (P): HA 4.311 4.311 4.345 -0.034 RESID 475 (P): C 177.714 177.714 177.179 0.535 RESID 475 (P): CA 63.737 63.737 63.383 0.354 RESID 475 (P): CB 32.731 32.731 32.069 0.662 RESID 476 (S): N 112.937 112.937 112.850 0.087 RESID 476 (S): HA 4.112 4.112 4.015 0.097 RESID 476 (S): C 173.248 173.248 173.608 -0.360 RESID 476 (S): CA 60.499 60.499 59.605 0.894 RESID 476 (S): CB 62.436 62.436 62.431 0.005 RESID 476 (S): H 8.696 8.696 8.895 -0.199 RESID 477 (M): N 121.086 121.086 120.744 0.342 RESID 477 (M): HA 4.998 4.998 4.997 0.001 RESID 477 (M): CA 53.511 53.511 53.110 0.401 RESID 477 (M): CB 34.476 34.476 35.559 -1.083 RESID 477 (M): H 8.033 8.033 7.462 0.571 RESID 478 (P): HA 5.390 5.390 5.388 0.002 RESID 478 (P): C 177.707 177.707 176.150 1.557 RESID 478 (P): CA 62.194 62.194 62.200 -0.006 RESID 478 (P): CB 31.662 31.662 31.474 0.188 RESID 479 (V): N 116.453 116.453 117.906 -1.453 RESID 479 (V): HA 4.948 4.948 4.774 0.174 RESID 479 (V): C 173.456 173.456 173.747 -0.291 RESID 479 (V): CA 58.807 58.807 59.900 -1.093 RESID 479 (V): CB 36.283 36.283 36.101 0.182 RESID 479 (V): H 8.824 8.824 8.932 -0.108 RESID 480 (E): N 124.770 124.770 124.078 0.692 RESID 480 (E): HA 5.167 5.167 5.245 -0.078 RESID 480 (E): C 177.424 177.424 176.058 1.366 RESID 480 (E): CA 55.139 55.139 54.038 1.101 RESID 480 (E): CB 31.745 31.745 31.677 0.068 RESID 480 (E): H 9.124 9.124 9.107 0.017 RESID 481 (I): N 120.936 120.936 122.922 -1.986 RESID 481 (I): HA 5.706 5.706 5.364 0.342 RESID 481 (I): C 175.572 175.572 175.209 0.363 RESID 481 (I): CA 58.807 58.807 59.041 -0.234 RESID 481 (I): CB 42.002 42.002 41.074 0.928 RESID 481 (I): H 9.392 9.392 8.780 0.612 RESID 482 (T): N 110.801 110.801 110.790 0.011 RESID 482 (T): HA 4.879 4.879 5.423 -0.544 RESID 482 (T): C 175.338 175.338 175.229 0.109 RESID 482 (T): CA 59.659 59.659 60.010 -0.351 RESID 482 (T): CB 71.259 71.259 72.430 -1.171 RESID 482 (T): H 7.750 7.750 7.970 -0.220 RESID 483 (G): N 107.028 107.028 109.465 -2.437 RESID 483 (G): C 175.915 175.915 174.354 1.561 RESID 483 (G): CA 44.838 44.838 45.870 -1.032 RESID 483 (G): H 9.118 9.118 8.542 0.576 RESID 484 (L): N 119.085 119.085 121.978 -2.893 RESID 484 (L): HA 4.438 4.438 4.189 0.249 RESID 484 (L): C 177.210 177.210 176.348 0.862 RESID 484 (L): CA 54.843 54.843 55.808 -0.965 RESID 484 (L): CB 42.905 42.905 42.544 0.361 RESID 484 (L): H 7.635 7.635 8.050 -0.415 RESID 485 (H): N 117.566 117.566 115.756 1.810 RESID 485 (H): HA 4.206 4.206 4.297 -0.091 RESID 485 (H): C 173.625 173.625 173.553 0.072 RESID 485 (H): CA 58.759 58.759 56.268 2.491 RESID 485 (H): CB 28.844 28.844 29.644 -0.800 RESID 485 (H): H 8.685 8.685 8.367 0.318 RESID 486 (D): N 115.776 115.776 116.924 -1.148 RESID 486 (D): HA 4.821 4.821 4.688 0.133 RESID 486 (D): C 172.539 172.539 173.952 -1.413 RESID 486 (D): CA 51.249 51.249 52.856 -1.607 RESID 486 (D): CB 44.172 44.172 43.405 0.767 RESID 486 (D): H 7.558 7.558 7.872 -0.314 RESID 487 (V): N 119.107 119.107 120.296 -1.189 RESID 487 (V): HA 3.923 3.923 4.464 -0.541 RESID 487 (V): C 175.504 175.504 174.584 0.920 RESID 487 (V): CA 61.101 61.101 60.018 1.083 RESID 487 (V): CB 32.566 32.566 32.148 0.418 RESID 487 (V): H 8.694 8.694 8.330 0.364 RESID 488 (P): HA 4.848 4.848 4.697 0.151 RESID 488 (P): C 172.542 172.542 175.378 -2.836 RESID 488 (P): CA 62.379 62.379 62.074 0.305 RESID 488 (P): CB 32.218 32.218 33.361 -1.143 RESID 489 (Q): N 115.692 115.692 116.561 -0.869 RESID 489 (Q): HA 4.471 4.471 4.532 -0.061 RESID 489 (Q): C 175.929 175.929 175.484 0.445 RESID 489 (Q): CA 54.200 54.200 54.367 -0.167 RESID 489 (Q): CB 31.296 31.296 32.257 -0.961 RESID 489 (Q): H 8.688 8.688 8.407 0.281 RESID 490 (A): N 124.403 124.403 124.126 0.277 RESID 490 (A): HA 3.654 3.654 4.227 -0.573 RESID 490 (A): C 178.604 178.604 178.295 0.309 RESID 490 (A): CA 53.976 53.976 53.504 0.472 RESID 490 (A): CB 17.894 17.894 18.500 -0.606 RESID 490 (A): H 8.660 8.660 8.648 0.012 RESID 491 (G): N 112.651 112.651 114.729 -2.078 RESID 491 (G): C 174.870 174.870 173.523 1.347 RESID 491 (G): CA 44.979 44.979 45.023 -0.044 RESID 491 (G): H 9.116 9.116 8.985 0.131 RESID 492 (D): N 121.686 121.686 120.722 0.964 RESID 492 (D): HA 4.602 4.602 4.763 -0.161 RESID 492 (D): C 175.548 175.548 175.053 0.495 RESID 492 (D): CA 55.636 55.636 53.505 2.131 RESID 492 (D): CB 41.879 41.879 42.198 -0.319 RESID 492 (D): H 8.171 8.171 7.667 0.504 RESID 493 (R): N 119.848 119.848 118.256 1.592 RESID 493 (R): HA 5.116 5.116 5.151 -0.035 RESID 493 (R): C 176.668 176.668 174.622 2.046 RESID 493 (R): CA 54.893 54.893 54.542 0.351 RESID 493 (R): CB 31.540 31.540 32.286 -0.746 RESID 493 (R): H 8.863 8.863 8.270 0.593 RESID 494 (F): N 119.514 119.514 118.130 1.384 RESID 494 (F): HA 6.168 6.168 5.713 0.455 RESID 494 (F): C 173.470 173.470 173.068 0.402 RESID 494 (F): CA 54.772 54.772 55.440 -0.668 RESID 494 (F): CB 45.207 45.207 43.115 2.092 RESID 494 (F): H 8.565 8.565 8.659 -0.094 RESID 495 (M): N 118.693 118.693 120.945 -2.252 RESID 495 (M): HA 5.158 5.158 4.803 0.354 RESID 495 (M): C 174.326 174.326 173.510 0.816 RESID 495 (M): CA 55.320 55.320 54.331 0.989 RESID 495 (M): CB 37.170 37.170 36.594 0.576 RESID 495 (M): H 8.951 8.951 9.230 -0.279 RESID 496 (V): N 123.902 123.902 126.285 -2.383 RESID 496 (V): HA 4.869 4.869 4.225 0.644 RESID 496 (V): C 175.617 175.617 175.211 0.406 RESID 496 (V): CA 62.391 62.391 60.708 1.683 RESID 496 (V): CB 33.351 33.351 33.510 -0.159 RESID 496 (V): H 8.244 8.244 8.466 -0.222 RESID 497 (F): N 126.640 126.640 125.894 0.746 RESID 497 (F): HA 4.857 4.857 4.553 0.304 RESID 497 (F): C 174.282 174.282 176.458 -2.176 RESID 497 (F): CA 57.527 57.527 57.695 -0.168 RESID 497 (F): CB 42.877 42.877 38.787 4.090 RESID 497 (F): H 8.247 8.247 7.830 0.417 RESID 498 (E): N 120.485 120.485 123.761 -3.276 RESID 498 (E): HA 4.274 4.274 4.059 0.215 RESID 498 (E): C 175.443 175.443 177.693 -2.250 RESID 498 (E): CA 57.167 57.167 58.681 -1.514 RESID 498 (E): CB 29.824 29.824 29.924 -0.100 RESID 498 (E): H 8.665 8.665 8.859 -0.194 RESID 499 (D): N 119.698 119.698 119.905 -0.207 RESID 499 (D): HA 4.706 4.706 4.223 0.483 RESID 499 (D): CA 53.597 53.597 57.150 -3.553 RESID 499 (D): CB 42.242 42.242 39.784 2.458 RESID 499 (D): H 8.157 8.157 8.602 -0.445 RESID 500 (E): N 123.477 123.477 118.092 5.385 RESID 500 (E): HA 4.172 4.172 4.039 0.133 RESID 500 (E): C 177.182 177.182 178.770 -1.588 RESID 500 (E): CA 58.131 58.131 58.532 -0.401 RESID 500 (E): CB 29.985 29.985 29.034 0.951 RESID 500 (E): H 8.880 8.880 8.470 0.410 RESID 501 (K): N 121.327 121.327 120.089 1.238 RESID 501 (K): HA 4.785 4.785 3.990 0.795 RESID 501 (K): C 177.994 177.994 178.329 -0.335 RESID 501 (K): CA 58.206 58.206 59.860 -1.654 RESID 501 (K): CB 32.096 32.096 32.081 0.015 RESID 501 (K): H 8.424 8.424 8.439 -0.015 RESID 502 (K): N 120.707 120.707 118.842 1.865 RESID 502 (K): HA 4.171 4.171 4.035 0.136 RESID 502 (K): C 177.100 177.100 179.091 -1.991 RESID 502 (K): CA 57.241 57.241 59.081 -1.840 RESID 502 (K): CB 32.595 32.595 32.252 0.343 RESID 502 (K): H 8.091 8.091 7.618 0.473 RESID 503 (A): N 122.298 122.298 121.923 0.375 RESID 503 (A): HA 3.924 3.924 4.136 -0.212 RESID 503 (A): C 177.986 177.986 179.558 -1.572 RESID 503 (A): CA 53.771 53.771 54.640 -0.869 RESID 503 (A): CB 18.791 18.791 18.572 0.219 RESID 503 (A): H 7.861 7.861 7.834 0.027 RESID 504 (R): N 118.387 118.387 119.599 -1.212 RESID 504 (R): HA 3.782 3.782 4.078 -0.296 RESID 504 (R): C 176.796 176.796 178.858 -2.062 RESID 504 (R): CA 57.397 57.397 59.117 -1.720 RESID 504 (R): CB 30.329 30.329 30.064 0.265 RESID 504 (R): H 8.050 8.050 8.346 -0.296 RESID 505 (Q): N 119.977 119.977 119.515 0.462 RESID 505 (Q): HA 4.729 4.729 4.121 0.608 RESID 505 (Q): C 177.193 177.193 177.346 -0.153 RESID 505 (Q): CA 57.228 57.228 58.628 -1.400 RESID 505 (Q): CB 29.115 29.115 28.705 0.410 RESID 505 (Q): H 8.094 8.094 8.267 -0.173 RESID 506 (I): N 121.055 121.055 116.972 4.083 RESID 506 (I): HA 4.024 4.024 4.197 -0.173 RESID 506 (I): C 177.411 177.411 176.194 1.217 RESID 506 (I): CA 62.366 62.366 61.023 1.343 RESID 506 (I): CB 37.954 37.954 37.982 -0.028 RESID 506 (I): H 8.079 8.079 7.525 0.554 RESID 507 (G): N 110.948 110.948 108.183 2.765 RESID 507 (G): C 174.601 174.601 174.082 0.519 RESID 507 (G): CA 46.128 46.128 44.636 1.492 RESID 507 (G): H 8.412 8.412 7.694 0.718 RESID 508 (E): N 120.252 120.252 114.727 5.525 RESID 508 (E): HA 4.229 4.229 3.747 0.482 RESID 508 (E): C 176.867 176.867 175.129 1.738 RESID 508 (E): CA 57.458 57.458 57.243 0.214 RESID 508 (E): CB 30.096 30.096 27.994 2.103 RESID 508 (E): H 8.256 8.256 7.921 0.335 RESID 509 (A): N 124.066 124.066 122.114 1.952 RESID 509 (A): HA 4.323 4.323 4.268 0.055 RESID 509 (A): C 177.758 177.758 176.700 1.058 RESID 509 (A): CA 53.013 53.013 52.347 0.666 RESID 509 (A): CB 19.054 19.054 19.122 -0.068 RESID 509 (A): H 8.177 8.177 7.499 0.678 RESID 510 (R): N 119.208 119.208 124.442 -5.234 RESID 510 (R): HA 4.314 4.314 4.624 -0.310 RESID 510 (R): C 175.770 175.770 176.664 -0.894 RESID 510 (R): CA 56.569 56.569 55.293 1.276 RESID 510 (R): CB 30.565 30.565 32.178 -1.613 RESID 510 (R): H 8.218 8.218 8.252 -0.034 RESID 511 (A): N 125.888 125.888 127.551 -1.663 RESID 511 (A): C 177.589 177.589 178.030 -0.441 RESID 511 (A): CA 52.707 52.707 53.417 -0.710 RESID 511 (A): CB 19.244 19.244 19.286 -0.042 RESID 511 (A): H 8.441 8.441 8.365 0.076 RESID 512 (Q): N 119.628 119.628 118.600 1.028 RESID 512 (Q): HA 4.373 4.373 4.405 -0.032 RESID 512 (Q): C 175.828 175.828 174.167 1.661 RESID 512 (Q): CA 55.972 55.972 56.244 -0.272 RESID 512 (Q): CB 29.605 29.605 28.167 1.438 RESID 512 (Q): H 8.376 8.376 8.226 0.150 RESID 513 (R): N 122.345 122.345 121.605 0.740 RESID 513 (R): HA 4.348 4.348 4.455 -0.107 RESID 513 (R): C 175.344 175.344 174.113 1.231 RESID 513 (R): CA 56.302 56.302 56.169 0.133 RESID 513 (R): CB 30.748 30.748 30.210 0.538 RESID 513 (R): H 8.314 8.314 8.428 -0.114 N HA C CA CB H RESID 402 (L): 6.983 -0.172 0.397 1.787 -1.946 0.834 RESID 403 (L): 0.644 0.031 -0.075 0.557 0.952 0.085 RESID 404 (V): -3.546 0.208 -0.176 -0.259 0.987 -0.404 RESID 405 (S): 4.149 0.179 0.325 0.510 0.085 0.390 RESID 406 (E): -3.976 0.093 -0.213 -1.121 0.797 -0.098 RESID 407 (M): 1.774 ----- 1.829 0.856 0.172 0.492 RESID 408 (E): 2.249 ----- -0.944 0.735 1.122 0.189 RESID 409 (E): 0.941 -0.028 0.938 -0.313 0.671 -0.142 RESID 410 (L): -5.127 -0.099 0.863 -0.352 -0.672 -0.570 RESID 411 (K): 0.301 -0.172 1.411 0.805 -1.551 -0.218 RESID 412 (A): 0.868 -0.117 2.045 0.827 -1.213 0.175 RESID 413 (N): -2.834 0.454 -0.015 -1.845 0.907 -0.972 RESID 414 (P): ----- 0.102 0.322 -0.938 0.094 ----- RESID 415 (N): -1.163 -0.057 0.976 1.514 -0.678 0.170 RESID 416 (R): -3.982 ----- 0.600 ----- ----- -0.395 RESID 417 (R): ----- ----- ----- 0.763 ----- ----- RESID 418 (A): -3.044 0.563 0.337 1.750 2.315 -0.424 RESID 419 (V): -2.970 0.016 0.722 -0.555 2.133 0.642 RESID 420 (G): 1.166 ----- 0.732 3.582 ----- -1.512 RESID 421 (T): 2.426 0.272 -1.455 0.355 0.833 0.405 RESID 422 (V): 0.860 0.067 -0.178 -0.257 0.375 0.805 RESID 423 (I): 4.943 -0.160 -0.472 -0.125 -0.299 0.656 RESID 424 (E): -2.372 -0.039 -1.358 0.216 -0.337 -0.611 RESID 425 (A): 0.429 0.576 -0.999 1.185 1.281 0.331 RESID 426 (K): -4.591 0.003 -0.861 -0.027 0.535 0.399 RESID 427 (L): 3.608 -0.552 -0.596 0.497 -1.275 0.310 RESID 428 (D): 6.347 -0.030 0.081 0.056 1.158 -0.962 RESID 429 (K): 1.238 -0.176 0.412 1.709 0.508 0.215 RESID 430 (G): -1.772 ----- -0.279 0.450 ----- -0.326 RESID 431 (R): -2.679 0.119 -0.260 -0.151 1.714 -0.382 RESID 432 (G): 3.166 ----- -0.332 -0.129 ----- 0.359 RESID 433 (P): ----- -0.181 1.098 0.932 1.546 ----- RESID 434 (V): 6.737 -0.639 0.023 2.513 -0.375 1.138 RESID 435 (A): -2.593 0.369 -1.089 -0.623 1.444 -0.808 RESID 436 (T): -2.495 0.135 -0.741 0.203 0.180 0.547 RESID 437 (L): 4.849 -0.003 0.246 0.331 -1.008 0.569 RESID 438 (L): -0.005 -0.555 0.481 0.605 1.166 0.943 RESID 439 (V): 2.030 -0.447 1.114 1.583 -1.579 0.537 RESID 440 (Q): -0.883 0.114 -0.831 0.052 1.222 0.847 RESID 441 (A): 0.482 0.166 -2.407 -1.059 3.465 -0.233 RESID 442 (G): 1.250 ----- -1.081 -0.125 ----- 0.455 RESID 443 (T): -6.627 0.813 0.248 -0.288 0.787 -0.379 RESID 444 (L): 5.596 -0.190 0.291 -0.222 1.034 0.152 RESID 445 (K): 0.477 0.143 1.016 1.204 -1.521 0.661 RESID 446 (V): 0.549 -0.383 0.634 1.678 0.580 -0.886 RESID 447 (G): 2.187 ----- 0.204 -0.013 ----- 0.300 RESID 448 (D): -0.014 -0.123 0.574 1.126 -0.933 0.418 RESID 449 (P): ----- -0.307 -0.256 -0.400 -0.695 ----- RESID 450 (I): 0.006 0.344 -0.778 0.153 1.492 -0.413 RESID 451 (V): -0.762 -0.376 0.950 0.533 1.035 -0.409 RESID 452 (V): -2.429 -0.180 -1.679 -0.341 -2.932 -0.931 RESID 453 (G): -4.225 ----- 1.098 0.702 ----- -0.098 RESID 454 (T): 10.764 0.694 0.371 -2.555 1.349 0.645 RESID 455 (T): -0.137 0.333 0.218 -1.412 -0.931 1.226 RESID 456 (Y): -4.240 -0.231 -0.703 0.957 -1.304 0.477 RESID 457 (G): -3.992 ----- -0.333 0.973 ----- -0.640 RESID 458 (R): 3.028 -0.189 0.461 0.315 -1.631 -0.533 RESID 459 (V): -3.370 -0.801 0.726 0.803 0.170 -0.437 RESID 460 (R): 2.170 -0.181 -0.317 0.915 -1.336 -0.229 RESID 461 (A): 0.193 -0.138 -0.439 0.847 -0.564 -0.775 RESID 462 (M): -3.067 0.334 0.146 1.130 1.936 0.306 RESID 463 (V): -4.617 0.137 1.420 1.023 0.127 -0.374 RESID 464 (N): 1.600 -0.018 0.269 -0.103 -1.524 0.496 RESID 465 (D): -1.489 -0.074 0.026 -0.819 -0.416 0.078 RESID 466 (S): 1.058 0.244 0.093 -0.372 -0.246 -0.819 RESID 467 (G): 1.548 ----- 0.417 0.321 ----- 0.547 RESID 468 (R): -0.090 0.166 -0.005 -0.023 1.299 -0.149 RESID 469 (R): -3.521 0.146 1.493 0.808 -0.532 0.066 RESID 470 (V): -5.877 -0.009 0.798 -0.093 0.755 -0.599 RESID 471 (K): 1.924 0.073 0.625 -0.163 0.212 0.524 RESID 472 (E): -3.298 0.487 -0.650 -0.523 0.740 -0.084 RESID 473 (A): -3.283 0.004 -0.102 1.030 0.319 0.239 RESID 474 (G): 3.091 ----- -1.433 1.887 ----- -0.597 RESID 475 (P): ----- -0.034 0.535 0.354 0.662 ----- RESID 476 (S): 0.087 0.097 -0.360 0.894 0.005 -0.199 RESID 477 (M): 0.342 0.001 ----- 0.401 -1.083 0.571 RESID 478 (P): ----- 0.002 1.557 -0.006 0.188 ----- RESID 479 (V): -1.453 0.174 -0.291 -1.093 0.182 -0.108 RESID 480 (E): 0.692 -0.078 1.366 1.101 0.068 0.017 RESID 481 (I): -1.986 0.342 0.363 -0.234 0.928 0.612 RESID 482 (T): 0.011 -0.544 0.109 -0.351 -1.171 -0.220 RESID 483 (G): -2.437 ----- 1.561 -1.032 ----- 0.576 RESID 484 (L): -2.893 0.249 0.862 -0.965 0.361 -0.415 RESID 485 (H): 1.810 -0.091 0.072 2.491 -0.800 0.318 RESID 486 (D): -1.148 0.133 -1.413 -1.607 0.767 -0.314 RESID 487 (V): -1.189 -0.541 0.920 1.083 0.418 0.364 RESID 488 (P): ----- 0.151 -2.836 0.305 -1.143 ----- RESID 489 (Q): -0.869 -0.061 0.445 -0.167 -0.961 0.281 RESID 490 (A): 0.277 -0.573 0.309 0.472 -0.606 0.012 RESID 491 (G): -2.078 ----- 1.347 -0.044 ----- 0.131 RESID 492 (D): 0.964 -0.161 0.495 2.131 -0.319 0.504 RESID 493 (R): 1.592 -0.035 2.046 0.351 -0.746 0.593 RESID 494 (F): 1.384 0.455 0.402 -0.668 2.092 -0.094 RESID 495 (M): -2.252 0.354 0.816 0.989 0.576 -0.279 RESID 496 (V): -2.383 0.644 0.406 1.683 -0.159 -0.222 RESID 497 (F): 0.746 0.304 -2.176 -0.168 4.090 0.417 RESID 498 (E): -3.276 0.215 -2.250 -1.514 -0.100 -0.194 RESID 499 (D): -0.207 0.483 ----- -3.553 2.458 -0.445 RESID 500 (E): 5.385 0.133 -1.588 -0.401 0.951 0.410 RESID 501 (K): 1.238 0.795 -0.335 -1.654 0.015 -0.015 RESID 502 (K): 1.865 0.136 -1.991 -1.840 0.343 0.473 RESID 503 (A): 0.375 -0.212 -1.572 -0.869 0.219 0.027 RESID 504 (R): -1.212 -0.296 -2.062 -1.720 0.265 -0.296 RESID 505 (Q): 0.462 0.608 -0.153 -1.400 0.410 -0.173 RESID 506 (I): 4.083 -0.173 1.217 1.343 -0.028 0.554 RESID 507 (G): 2.765 ----- 0.519 1.492 ----- 0.718 RESID 508 (E): 5.525 0.482 1.738 0.214 2.103 0.335 RESID 509 (A): 1.952 0.055 1.058 0.666 -0.068 0.678 RESID 510 (R): -5.234 -0.310 -0.894 1.276 -1.613 -0.034 RESID 511 (A): -1.663 ----- -0.441 -0.710 -0.042 0.076 RESID 512 (Q): 1.028 -0.032 1.661 -0.272 1.438 0.150 RESID 513 (R): 0.740 -0.107 1.231 0.133 0.538 -0.114 DATA CS_STAT_INFO N RMS: 3.061 ppm Count: 105 Average Difference: 0.004 +/- 3.076 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 120 Average Difference: -0.064 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 110 Average Difference: -0.045 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 112 Average Difference: -0.181 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 99 Average Difference: -0.226 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 105 Average Difference: -0.056 +/- 0.513 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.447 -0.548 RESID 401 (I): C 171.766 171.766 175.442 -3.676 RESID 401 (I): CA 60.690 60.690 60.531 0.160 RESID 401 (I): CB 38.966 38.966 39.015 -0.049 RESID 402 (L): N 126.710 126.710 127.879 -1.169 RESID 402 (L): HA 4.481 4.481 4.014 0.467 RESID 402 (L): C 176.274 176.274 176.174 0.100 RESID 402 (L): CA 55.116 55.116 55.732 -0.616 RESID 402 (L): CB 42.739 42.739 41.496 1.242 RESID 402 (L): H 8.534 8.534 8.423 0.111 RESID 403 (L): N 125.297 125.297 119.740 5.557 RESID 403 (L): HA 4.416 4.416 4.318 0.098 RESID 403 (L): C 177.291 177.291 177.060 0.231 RESID 403 (L): CA 55.240 55.240 56.437 -1.197 RESID 403 (L): CB 42.533 42.533 42.613 -0.080 RESID 403 (L): H 8.549 8.549 7.627 0.922 RESID 404 (V): N 121.507 121.507 114.090 7.417 RESID 404 (V): HA 4.133 4.133 3.662 0.471 RESID 404 (V): C 176.497 176.497 175.561 0.936 RESID 404 (V): CA 62.923 62.923 63.614 -0.691 RESID 404 (V): CB 32.845 32.845 29.941 2.904 RESID 404 (V): H 8.245 8.245 8.076 0.169 RESID 405 (S): N 118.255 118.255 118.415 -0.160 RESID 405 (S): HA 4.461 4.461 4.499 -0.038 RESID 405 (S): C 175.239 175.239 174.074 1.165 RESID 405 (S): CA 58.912 58.912 59.660 -0.748 RESID 405 (S): CB 63.797 63.797 61.354 2.443 RESID 405 (S): H 8.364 8.364 8.197 0.167 RESID 406 (E): N 122.679 122.679 121.409 1.270 RESID 406 (E): HA 4.337 4.337 4.571 -0.234 RESID 406 (E): C 176.278 176.278 175.867 0.411 RESID 406 (E): CA 56.211 56.211 56.340 -0.129 RESID 406 (E): CB 30.577 30.577 30.225 0.352 RESID 406 (E): H 8.373 8.373 8.676 -0.303 RESID 407 (M): N 122.781 122.781 121.163 1.618 RESID 407 (M): C 176.304 176.304 175.940 0.364 RESID 407 (M): CA 56.496 56.496 57.256 -0.760 RESID 407 (M): CB 32.794 32.794 33.629 -0.835 RESID 407 (M): H 8.413 8.413 8.089 0.324 RESID 408 (E): N 123.670 123.670 120.179 3.491 RESID 408 (E): C 175.311 175.311 175.211 0.100 RESID 408 (E): CA 56.228 56.228 55.894 0.334 RESID 408 (E): CB 33.082 33.082 30.874 2.208 RESID 408 (E): H 8.323 8.323 8.250 0.073 RESID 409 (E): N 122.724 122.724 123.418 -0.694 RESID 409 (E): HA 4.155 4.155 4.399 -0.244 RESID 409 (E): C 177.262 177.262 176.214 1.048 RESID 409 (E): CA 56.593 56.593 55.849 0.744 RESID 409 (E): CB 30.282 30.282 30.031 0.251 RESID 409 (E): H 8.471 8.471 8.643 -0.172 RESID 410 (L): N 121.404 121.404 127.384 -5.980 RESID 410 (L): HA 4.249 4.249 4.273 -0.024 RESID 410 (L): C 177.925 177.925 176.470 1.455 RESID 410 (L): CA 56.119 56.119 55.137 0.982 RESID 410 (L): CB 42.249 42.249 42.834 -0.585 RESID 410 (L): H 8.100 8.100 8.774 -0.674 RESID 411 (K): N 119.826 119.826 118.451 1.375 RESID 411 (K): HA 4.227 4.227 3.906 0.321 RESID 411 (K): C 176.632 176.632 176.211 0.421 RESID 411 (K): CA 56.971 56.971 56.607 0.364 RESID 411 (K): CB 32.728 32.728 31.055 1.673 RESID 411 (K): H 7.962 7.962 8.240 -0.278 RESID 412 (A): N 122.563 122.563 125.639 -3.076 RESID 412 (A): HA 4.310 4.310 4.173 0.137 RESID 412 (A): C 177.179 177.179 177.086 0.093 RESID 412 (A): CA 52.622 52.622 53.379 -0.757 RESID 412 (A): CB 19.242 19.242 19.547 -0.305 RESID 412 (A): H 7.977 7.977 8.688 -0.711 RESID 413 (N): N 118.010 118.010 114.236 3.774 RESID 413 (N): HA 4.977 4.977 5.062 -0.085 RESID 413 (N): C 173.661 173.661 173.423 0.238 RESID 413 (N): CA 51.441 51.441 50.821 0.620 RESID 413 (N): CB 39.319 39.319 40.555 -1.236 RESID 413 (N): H 8.158 8.158 7.817 0.341 RESID 414 (P): HA 4.463 4.463 4.310 0.153 RESID 414 (P): C 177.000 177.000 176.358 0.642 RESID 414 (P): CA 63.826 63.826 63.844 -0.018 RESID 414 (P): CB 32.296 32.296 32.100 0.196 RESID 415 (N): N 117.466 117.466 119.572 -2.106 RESID 415 (N): HA 4.766 4.766 4.697 0.069 RESID 415 (N): C 174.947 174.947 175.045 -0.098 RESID 415 (N): CA 53.594 53.594 52.996 0.598 RESID 415 (N): CB 38.968 38.968 38.718 0.250 RESID 415 (N): H 8.493 8.493 8.117 0.376 RESID 416 (R): N 121.674 121.674 121.285 0.389 RESID 416 (R): C 176.283 176.283 177.409 -1.126 RESID 416 (R): H 8.380 8.380 8.359 0.021 RESID 417 (R): CA 56.858 56.858 57.958 -1.100 RESID 418 (A): N 121.563 121.563 121.709 -0.146 RESID 418 (A): HA 5.141 5.141 4.468 0.673 RESID 418 (A): C 176.129 176.129 174.791 1.338 RESID 418 (A): CA 52.411 52.411 52.477 -0.066 RESID 418 (A): CB 20.792 20.792 20.420 0.372 RESID 418 (A): H 7.802 7.802 8.007 -0.205 RESID 419 (V): N 112.963 112.963 116.483 -3.520 RESID 419 (V): HA 4.578 4.578 4.854 -0.276 RESID 419 (V): C 174.798 174.798 173.920 0.878 RESID 419 (V): CA 59.040 59.040 59.120 -0.080 RESID 419 (V): CB 36.746 36.746 34.885 1.861 RESID 419 (V): H 8.094 8.094 7.685 0.409 RESID 420 (G): N 108.327 108.327 106.712 1.615 RESID 420 (G): C 172.607 172.607 171.692 0.915 RESID 420 (G): CA 47.293 47.293 44.295 2.998 RESID 420 (G): H 6.735 6.735 8.160 -1.425 RESID 421 (T): N 115.084 115.084 115.577 -0.493 RESID 421 (T): HA 5.538 5.538 5.060 0.478 RESID 421 (T): C 173.094 173.094 174.314 -1.220 RESID 421 (T): CA 60.284 60.284 61.147 -0.863 RESID 421 (T): CB 72.626 72.626 71.937 0.689 RESID 421 (T): H 8.493 8.493 7.912 0.581 RESID 422 (V): N 123.561 123.561 124.189 -0.628 RESID 422 (V): HA 4.289 4.289 4.356 -0.067 RESID 422 (V): C 176.668 176.668 176.377 0.291 RESID 422 (V): CA 62.373 62.373 62.579 -0.206 RESID 422 (V): CB 32.604 32.604 31.657 0.947 RESID 422 (V): H 8.909 8.909 8.770 0.139 RESID 423 (I): N 129.529 129.529 123.284 6.245 RESID 423 (I): HA 4.191 4.191 4.273 -0.082 RESID 423 (I): C 175.489 175.489 175.996 -0.507 RESID 423 (I): CA 62.701 62.701 62.931 -0.230 RESID 423 (I): CB 38.543 38.543 38.923 -0.380 RESID 423 (I): H 9.484 9.484 8.621 0.863 RESID 424 (E): N 115.134 115.134 119.069 -3.935 RESID 424 (E): HA 4.577 4.577 4.551 0.026 RESID 424 (E): C 172.808 172.808 174.048 -1.240 RESID 424 (E): CA 55.145 55.145 54.941 0.204 RESID 424 (E): CB 32.739 32.739 33.067 -0.328 RESID 424 (E): H 7.507 7.507 8.022 -0.515 RESID 425 (A): N 123.872 123.872 123.694 0.178 RESID 425 (A): HA 5.054 5.054 4.972 0.082 RESID 425 (A): C 174.981 174.981 175.906 -0.925 RESID 425 (A): CA 52.580 52.580 50.882 1.698 RESID 425 (A): CB 23.205 23.205 21.484 1.721 RESID 425 (A): H 8.786 8.786 8.317 0.469 RESID 426 (K): N 116.507 116.507 124.303 -7.796 RESID 426 (K): HA 4.642 4.642 4.811 -0.169 RESID 426 (K): C 172.964 172.964 174.608 -1.644 RESID 426 (K): CA 55.610 55.610 54.770 0.840 RESID 426 (K): CB 35.341 35.341 36.666 -1.325 RESID 426 (K): H 8.811 8.811 9.118 -0.307 RESID 427 (L): N 121.403 121.403 118.905 2.498 RESID 427 (L): HA 4.336 4.336 4.886 -0.550 RESID 427 (L): C 175.174 175.174 175.644 -0.470 RESID 427 (L): CA 54.409 54.409 53.660 0.749 RESID 427 (L): CB 42.304 42.304 43.016 -0.712 RESID 427 (L): H 8.679 8.679 8.420 0.259 RESID 428 (D): N 129.184 129.184 123.271 5.913 RESID 428 (D): HA 4.869 4.869 4.858 0.011 RESID 428 (D): C 176.706 176.706 176.639 0.067 RESID 428 (D): CA 53.081 53.081 52.807 0.274 RESID 428 (D): CB 44.915 44.915 43.487 1.427 RESID 428 (D): H 7.866 7.866 8.063 -0.197 RESID 429 (K): N 128.220 128.220 126.502 1.718 RESID 429 (K): HA 3.934 3.934 4.136 -0.202 RESID 429 (K): C 177.139 177.139 176.883 0.256 RESID 429 (K): CA 59.722 59.722 57.954 1.768 RESID 429 (K): CB 32.136 32.136 31.917 0.219 RESID 429 (K): H 9.075 9.075 8.942 0.133 RESID 430 (G): N 106.130 106.130 107.937 -1.807 RESID 430 (G): C 175.537 175.537 174.824 0.713 RESID 430 (G): CA 45.719 45.719 45.010 0.710 RESID 430 (G): H 8.404 8.404 8.412 -0.008 RESID 431 (R): N 118.497 118.497 120.254 -1.757 RESID 431 (R): HA 4.473 4.473 4.374 0.099 RESID 431 (R): C 176.815 176.815 176.443 0.372 RESID 431 (R): CA 56.791 56.791 56.666 0.125 RESID 431 (R): CB 32.896 32.896 31.531 1.365 RESID 431 (R): H 8.565 8.565 8.692 -0.127 RESID 432 (G): N 110.434 110.434 107.072 3.362 RESID 432 (G): C 171.330 171.330 171.815 -0.485 RESID 432 (G): CA 44.341 44.341 44.154 0.187 RESID 432 (G): H 8.430 8.430 7.758 0.672 RESID 433 (P): HA 4.473 4.473 4.411 0.062 RESID 433 (P): C 176.837 176.837 175.906 0.931 RESID 433 (P): CA 64.075 64.075 63.572 0.503 RESID 433 (P): CB 32.588 32.588 31.309 1.279 RESID 434 (V): N 125.536 125.536 120.501 5.035 RESID 434 (V): HA 4.847 4.847 5.002 -0.155 RESID 434 (V): C 174.210 174.210 174.011 0.199 RESID 434 (V): CA 60.942 60.942 59.227 1.715 RESID 434 (V): CB 35.629 35.629 34.346 1.283 RESID 434 (V): H 9.393 9.393 8.465 0.928 RESID 435 (A): N 122.274 122.274 127.407 -5.133 RESID 435 (A): HA 5.141 5.141 5.081 0.060 RESID 435 (A): C 175.185 175.185 175.978 -0.793 RESID 435 (A): CA 50.583 50.583 50.494 0.089 RESID 435 (A): CB 23.358 23.358 22.188 1.170 RESID 435 (A): H 7.862 7.862 8.792 -0.930 RESID 436 (T): N 120.389 120.389 122.059 -1.670 RESID 436 (T): HA 5.075 5.075 5.302 -0.227 RESID 436 (T): C 173.384 173.384 174.340 -0.956 RESID 436 (T): CA 62.266 62.266 62.127 0.139 RESID 436 (T): CB 68.601 68.601 68.963 -0.362 RESID 436 (T): H 9.300 9.300 8.880 0.420 RESID 437 (L): N 129.246 129.246 123.336 5.910 RESID 437 (L): HA 4.963 4.963 5.106 -0.143 RESID 437 (L): C 174.427 174.427 173.789 0.638 RESID 437 (L): CA 53.254 53.254 52.815 0.439 RESID 437 (L): CB 43.704 43.704 45.650 -1.946 RESID 437 (L): H 9.741 9.741 9.253 0.488 RESID 438 (L): N 121.565 121.565 122.052 -0.487 RESID 438 (L): HA 4.498 4.498 4.869 -0.371 RESID 438 (L): C 176.449 176.449 175.291 1.158 RESID 438 (L): CA 53.668 53.668 53.165 0.503 RESID 438 (L): CB 44.206 44.206 43.559 0.647 RESID 438 (L): H 9.071 9.071 8.614 0.457 RESID 439 (V): N 129.389 129.389 127.086 2.303 RESID 439 (V): HA 3.884 3.884 4.460 -0.576 RESID 439 (V): C 176.014 176.014 174.947 1.067 RESID 439 (V): CA 64.536 64.536 62.617 1.919 RESID 439 (V): CB 31.478 31.478 32.945 -1.467 RESID 439 (V): H 8.876 8.876 8.066 0.810 RESID 440 (Q): N 127.140 127.140 128.265 -1.125 RESID 440 (Q): HA 4.563 4.563 4.427 0.136 RESID 440 (Q): C 175.808 175.808 175.963 -0.155 RESID 440 (Q): CA 56.943 56.943 57.046 -0.103 RESID 440 (Q): CB 30.785 30.785 29.346 1.439 RESID 440 (Q): H 9.668 9.668 8.872 0.796 RESID 441 (A): N 121.269 121.269 120.592 0.677 RESID 441 (A): HA 4.457 4.457 4.242 0.215 RESID 441 (A): C 175.327 175.327 177.413 -2.086 RESID 441 (A): CA 52.156 52.156 53.547 -1.391 RESID 441 (A): CB 22.033 22.033 18.677 3.357 RESID 441 (A): H 7.953 7.953 8.360 -0.407 RESID 442 (G): N 107.036 107.036 104.911 2.125 RESID 442 (G): C 171.699 171.699 173.534 -1.835 RESID 442 (G): CA 44.880 44.880 45.316 -0.436 RESID 442 (G): H 8.432 8.432 8.059 0.373 RESID 443 (T): N 110.749 110.749 116.857 -6.108 RESID 443 (T): HA 5.415 5.415 4.769 0.646 RESID 443 (T): C 173.088 173.088 173.017 0.071 RESID 443 (T): CA 61.276 61.276 61.815 -0.539 RESID 443 (T): CB 72.206 72.206 72.422 -0.216 RESID 443 (T): H 7.749 7.749 8.091 -0.342 RESID 444 (L): N 130.790 130.790 126.498 4.292 RESID 444 (L): HA 4.547 4.547 4.810 -0.263 RESID 444 (L): C 174.350 174.350 173.943 0.407 RESID 444 (L): CA 53.849 53.849 53.944 -0.095 RESID 444 (L): CB 46.043 46.043 44.682 1.361 RESID 444 (L): H 9.181 9.181 9.018 0.163 RESID 445 (K): N 125.446 125.446 126.108 -0.662 RESID 445 (K): HA 5.111 5.111 4.896 0.215 RESID 445 (K): C 176.354 176.354 174.891 1.463 RESID 445 (K): CA 55.145 55.145 53.908 1.237 RESID 445 (K): CB 35.861 35.861 37.197 -1.336 RESID 445 (K): H 9.093 9.093 9.643 -0.550 RESID 446 (V): N 119.855 119.855 119.066 0.789 RESID 446 (V): HA 3.399 3.399 3.849 -0.450 RESID 446 (V): C 176.855 176.855 176.492 0.363 RESID 446 (V): CA 65.721 65.721 63.496 2.225 RESID 446 (V): CB 31.829 31.829 30.892 0.937 RESID 446 (V): H 7.610 7.610 8.518 -0.908 RESID 447 (G): N 116.956 116.956 116.239 0.717 RESID 447 (G): C 174.492 174.492 174.211 0.281 RESID 447 (G): CA 44.692 44.692 44.744 -0.052 RESID 447 (G): H 9.215 9.215 8.934 0.281 RESID 448 (D): N 123.061 123.061 123.245 -0.184 RESID 448 (D): HA 4.990 4.990 5.015 -0.025 RESID 448 (D): C 174.800 174.800 174.288 0.512 RESID 448 (D): CA 53.729 53.729 52.211 1.518 RESID 448 (D): CB 40.529 40.529 41.846 -1.317 RESID 448 (D): H 8.114 8.114 7.738 0.376 RESID 449 (P): HA 5.053 5.053 5.114 -0.061 RESID 449 (P): C 175.965 175.965 176.353 -0.388 RESID 449 (P): CA 62.189 62.189 62.517 -0.329 RESID 449 (P): CB 31.562 31.562 31.498 0.064 RESID 450 (I): N 119.436 119.436 122.461 -3.025 RESID 450 (I): HA 5.297 5.297 4.549 0.748 RESID 450 (I): C 173.654 173.654 174.740 -1.086 RESID 450 (I): CA 59.550 59.550 59.350 0.200 RESID 450 (I): CB 43.329 43.329 40.532 2.797 RESID 450 (I): H 8.655 8.655 8.886 -0.231 RESID 451 (V): N 124.081 124.081 125.562 -1.481 RESID 451 (V): HA 4.667 4.667 4.980 -0.313 RESID 451 (V): C 175.310 175.310 175.182 0.128 RESID 451 (V): CA 61.888 61.888 60.940 0.948 RESID 451 (V): CB 34.196 34.196 33.086 1.110 RESID 451 (V): H 8.634 8.634 8.202 0.432 RESID 452 (V): N 124.711 124.711 122.637 2.074 RESID 452 (V): HA 4.892 4.892 5.132 -0.240 RESID 452 (V): C 174.357 174.357 176.716 -2.359 RESID 452 (V): CA 59.552 59.552 58.974 0.578 RESID 452 (V): CB 33.000 33.000 34.281 -1.281 RESID 452 (V): H 8.188 8.188 9.031 -0.843 RESID 453 (G): N 115.346 115.346 118.090 -2.744 RESID 453 (G): C 175.882 175.882 174.340 1.542 RESID 453 (G): CA 47.190 47.190 47.191 -0.002 RESID 453 (G): H 8.624 8.624 8.959 -0.335 RESID 454 (T): N 118.350 118.350 115.676 2.674 RESID 454 (T): HA 4.542 4.542 4.648 -0.106 RESID 454 (T): C 174.449 174.449 174.014 0.435 RESID 454 (T): CA 61.494 61.494 61.559 -0.065 RESID 454 (T): CB 69.003 69.003 70.268 -1.265 RESID 454 (T): H 9.178 9.178 8.177 1.001 RESID 455 (T): N 118.515 118.515 120.019 -1.504 RESID 455 (T): HA 5.069 5.069 4.720 0.349 RESID 455 (T): C 172.905 172.905 172.550 0.355 RESID 455 (T): CA 60.249 60.249 61.671 -1.422 RESID 455 (T): CB 70.321 70.321 71.651 -1.331 RESID 455 (T): H 8.861 8.861 8.475 0.386 RESID 456 (Y): N 118.020 118.020 121.515 -3.495 RESID 456 (Y): HA 5.469 5.469 5.830 -0.361 RESID 456 (Y): C 173.540 173.540 174.548 -1.008 RESID 456 (Y): CA 56.060 56.060 54.798 1.262 RESID 456 (Y): CB 40.429 40.429 41.415 -0.986 RESID 456 (Y): H 8.963 8.963 8.282 0.681 RESID 457 (G): N 105.066 105.066 108.840 -3.774 RESID 457 (G): C 171.432 171.432 171.844 -0.412 RESID 457 (G): CA 45.962 45.962 44.829 1.133 RESID 457 (G): H 8.628 8.628 9.136 -0.508 RESID 458 (R): N 122.757 122.757 119.623 3.134 RESID 458 (R): HA 5.177 5.177 5.411 -0.234 RESID 458 (R): C 175.536 175.536 175.141 0.395 RESID 458 (R): CA 54.985 54.985 54.816 0.169 RESID 458 (R): CB 32.991 32.991 34.622 -1.631 RESID 458 (R): H 7.718 7.718 8.567 -0.849 RESID 459 (V): N 122.971 122.971 126.367 -3.396 RESID 459 (V): HA 3.794 3.794 4.131 -0.337 RESID 459 (V): C 177.039 177.039 176.232 0.807 RESID 459 (V): CA 64.846 64.846 64.400 0.447 RESID 459 (V): CB 31.687 31.687 31.361 0.326 RESID 459 (V): H 8.537 8.537 8.786 -0.249 RESID 460 (R): N 132.495 132.495 129.825 2.670 RESID 460 (R): HA 4.406 4.406 4.431 -0.025 RESID 460 (R): C 175.346 175.346 174.975 0.371 RESID 460 (R): CA 57.357 57.357 56.691 0.666 RESID 460 (R): CB 30.860 30.860 32.329 -1.469 RESID 460 (R): H 8.795 8.795 9.087 -0.292 RESID 461 (A): N 119.625 119.625 118.362 1.263 RESID 461 (A): HA 4.442 4.442 4.493 -0.051 RESID 461 (A): C 174.955 174.955 175.201 -0.246 RESID 461 (A): CA 51.575 51.575 50.983 0.592 RESID 461 (A): CB 21.596 21.596 21.782 -0.186 RESID 461 (A): H 7.486 7.486 7.336 0.150 RESID 462 (M): N 118.846 118.846 121.091 -2.245 RESID 462 (M): HA 5.278 5.278 4.935 0.343 RESID 462 (M): C 174.393 174.393 174.144 0.249 RESID 462 (M): CA 55.208 55.208 54.509 0.699 RESID 462 (M): CB 37.847 37.847 35.855 1.992 RESID 462 (M): H 8.608 8.608 8.564 0.044 RESID 463 (V): N 121.950 121.950 128.149 -6.199 RESID 463 (V): HA 4.975 4.975 4.985 -0.010 RESID 463 (V): C 175.852 175.852 174.378 1.474 RESID 463 (V): CA 60.262 60.262 60.323 -0.061 RESID 463 (V): CB 35.492 35.492 34.562 0.930 RESID 463 (V): H 8.768 8.768 9.183 -0.415 RESID 464 (N): N 123.438 123.438 125.428 -1.990 RESID 464 (N): HA 5.032 5.032 4.928 0.104 RESID 464 (N): C 176.659 176.659 175.890 0.769 RESID 464 (N): CA 51.436 51.436 51.905 -0.469 RESID 464 (N): CB 39.095 39.095 39.932 -0.837 RESID 464 (N): H 8.765 8.765 8.548 0.217 RESID 465 (D): N 117.873 117.873 119.010 -1.137 RESID 465 (D): HA 4.395 4.395 4.419 -0.024 RESID 465 (D): C 177.198 177.198 177.674 -0.476 RESID 465 (D): CA 56.335 56.335 56.777 -0.442 RESID 465 (D): CB 39.901 39.901 40.760 -0.859 RESID 465 (D): H 9.043 9.043 8.412 0.631 RESID 466 (S): N 114.151 114.151 113.130 1.021 RESID 466 (S): HA 4.703 4.703 4.435 0.268 RESID 466 (S): C 174.942 174.942 175.046 -0.104 RESID 466 (S): CA 58.281 58.281 58.862 -0.581 RESID 466 (S): CB 63.943 63.943 64.046 -0.103 RESID 466 (S): H 7.811 7.811 8.572 -0.761 RESID 467 (G): N 109.342 109.342 108.145 1.197 RESID 467 (G): C 174.075 174.075 173.809 0.266 RESID 467 (G): CA 45.700 45.700 45.181 0.519 RESID 467 (G): H 8.317 8.317 8.082 0.235 RESID 468 (R): N 120.971 120.971 119.684 1.287 RESID 468 (R): HA 4.461 4.461 4.510 -0.049 RESID 468 (R): C 175.624 175.624 175.340 0.284 RESID 468 (R): CA 55.003 55.003 54.351 0.652 RESID 468 (R): CB 31.231 31.231 31.411 -0.180 RESID 468 (R): H 7.861 7.861 7.759 0.102 RESID 469 (R): N 123.800 123.800 126.602 -2.802 RESID 469 (R): HA 4.861 4.861 4.889 -0.028 RESID 469 (R): C 177.027 177.027 175.941 1.086 RESID 469 (R): CA 56.566 56.566 56.186 0.380 RESID 469 (R): CB 30.274 30.274 30.204 0.070 RESID 469 (R): H 8.631 8.631 8.667 -0.036 RESID 470 (V): N 117.176 117.176 121.983 -4.807 RESID 470 (V): HA 4.772 4.772 4.811 -0.039 RESID 470 (V): C 175.117 175.117 174.511 0.606 RESID 470 (V): CA 59.521 59.521 59.656 -0.135 RESID 470 (V): CB 35.763 35.763 36.130 -0.367 RESID 470 (V): H 8.283 8.283 8.910 -0.627 RESID 471 (K): N 118.230 118.230 118.111 0.119 RESID 471 (K): HA 4.541 4.541 4.549 -0.008 RESID 471 (K): C 176.123 176.123 175.334 0.789 RESID 471 (K): CA 56.730 56.730 56.646 0.084 RESID 471 (K): CB 34.015 34.015 33.438 0.577 RESID 471 (K): H 8.757 8.757 8.422 0.335 RESID 472 (E): N 115.807 115.807 117.066 -1.259 RESID 472 (E): HA 5.285 5.285 5.116 0.169 RESID 472 (E): C 173.673 173.673 174.318 -0.645 RESID 472 (E): CA 54.554 54.554 54.583 -0.028 RESID 472 (E): CB 33.394 33.394 33.788 -0.394 RESID 472 (E): H 7.447 7.447 7.521 -0.074 RESID 473 (A): N 123.402 123.402 123.160 0.242 RESID 473 (A): HA 4.752 4.752 4.744 0.008 RESID 473 (A): C 175.198 175.198 175.624 -0.426 RESID 473 (A): CA 52.284 52.284 51.076 1.208 RESID 473 (A): CB 23.482 23.482 22.844 0.638 RESID 473 (A): H 9.133 9.133 8.791 0.342 RESID 474 (G): N 111.104 111.104 107.381 3.723 RESID 474 (G): C 170.713 170.713 172.438 -1.725 RESID 474 (G): CA 43.689 43.689 42.022 1.667 RESID 474 (G): H 7.946 7.946 8.576 -0.630 RESID 475 (P): HA 4.311 4.311 4.470 -0.159 RESID 475 (P): C 177.714 177.714 177.359 0.355 RESID 475 (P): CA 63.737 63.737 62.697 1.040 RESID 475 (P): CB 32.731 32.731 32.565 0.167 RESID 476 (S): N 112.937 112.937 114.824 -1.887 RESID 476 (S): HA 4.112 4.112 4.067 0.045 RESID 476 (S): C 173.248 173.248 173.596 -0.348 RESID 476 (S): CA 60.499 60.499 59.137 1.362 RESID 476 (S): CB 62.436 62.436 63.008 -0.572 RESID 476 (S): H 8.696 8.696 8.989 -0.293 RESID 477 (M): N 121.086 121.086 121.327 -0.241 RESID 477 (M): HA 4.998 4.998 4.979 0.019 RESID 477 (M): CA 53.511 53.511 52.901 0.610 RESID 477 (M): CB 34.476 34.476 35.403 -0.927 RESID 477 (M): H 8.033 8.033 7.467 0.566 RESID 478 (P): HA 5.390 5.390 5.060 0.330 RESID 478 (P): C 177.707 177.707 176.073 1.634 RESID 478 (P): CA 62.194 62.194 62.559 -0.365 RESID 478 (P): CB 31.662 31.662 31.410 0.252 RESID 479 (V): N 116.453 116.453 117.112 -0.659 RESID 479 (V): HA 4.948 4.948 4.768 0.180 RESID 479 (V): C 173.456 173.456 173.614 -0.158 RESID 479 (V): CA 58.807 58.807 59.844 -1.037 RESID 479 (V): CB 36.283 36.283 36.047 0.236 RESID 479 (V): H 8.824 8.824 8.567 0.257 RESID 480 (E): N 124.770 124.770 123.516 1.254 RESID 480 (E): HA 5.167 5.167 5.370 -0.203 RESID 480 (E): C 177.424 177.424 176.045 1.379 RESID 480 (E): CA 55.139 55.139 54.001 1.138 RESID 480 (E): CB 31.745 31.745 31.966 -0.221 RESID 480 (E): H 9.124 9.124 9.142 -0.018 RESID 481 (I): N 120.936 120.936 122.778 -1.842 RESID 481 (I): HA 5.706 5.706 5.366 0.340 RESID 481 (I): C 175.572 175.572 175.185 0.387 RESID 481 (I): CA 58.807 58.807 59.182 -0.375 RESID 481 (I): CB 42.002 42.002 40.746 1.256 RESID 481 (I): H 9.392 9.392 8.981 0.411 RESID 482 (T): N 110.801 110.801 114.108 -3.307 RESID 482 (T): HA 4.879 4.879 4.923 -0.044 RESID 482 (T): C 175.338 175.338 174.007 1.331 RESID 482 (T): CA 59.659 59.659 60.878 -1.219 RESID 482 (T): CB 71.259 71.259 72.122 -0.863 RESID 482 (T): H 7.750 7.750 7.912 -0.162 RESID 483 (G): N 107.028 107.028 111.115 -4.087 RESID 483 (G): C 175.915 175.915 173.648 2.267 RESID 483 (G): CA 44.838 44.838 45.771 -0.933 RESID 483 (G): H 9.118 9.118 8.865 0.253 RESID 484 (L): N 119.085 119.085 121.499 -2.414 RESID 484 (L): HA 4.438 4.438 4.306 0.132 RESID 484 (L): C 177.210 177.210 176.512 0.698 RESID 484 (L): CA 54.843 54.843 55.277 -0.434 RESID 484 (L): CB 42.905 42.905 42.750 0.155 RESID 484 (L): H 7.635 7.635 8.095 -0.460 RESID 485 (H): N 117.566 117.566 115.299 2.267 RESID 485 (H): HA 4.206 4.206 4.248 -0.042 RESID 485 (H): C 173.625 173.625 173.501 0.124 RESID 485 (H): CA 58.759 58.759 56.968 1.791 RESID 485 (H): CB 28.844 28.844 29.021 -0.177 RESID 485 (H): H 8.685 8.685 8.383 0.302 RESID 486 (D): N 115.776 115.776 116.691 -0.915 RESID 486 (D): HA 4.821 4.821 4.654 0.167 RESID 486 (D): C 172.539 172.539 173.924 -1.385 RESID 486 (D): CA 51.249 51.249 52.661 -1.412 RESID 486 (D): CB 44.172 44.172 43.410 0.762 RESID 486 (D): H 7.558 7.558 7.939 -0.381 RESID 487 (V): N 119.107 119.107 120.650 -1.543 RESID 487 (V): HA 3.923 3.923 4.345 -0.422 RESID 487 (V): C 175.504 175.504 174.465 1.039 RESID 487 (V): CA 61.101 61.101 58.395 2.706 RESID 487 (V): CB 32.566 32.566 31.187 1.379 RESID 487 (V): H 8.694 8.694 8.261 0.433 RESID 488 (P): HA 4.848 4.848 4.566 0.282 RESID 488 (P): C 172.542 172.542 175.560 -3.018 RESID 488 (P): CA 62.379 62.379 62.337 0.042 RESID 488 (P): CB 32.218 32.218 32.305 -0.087 RESID 489 (Q): N 115.692 115.692 118.712 -3.020 RESID 489 (Q): HA 4.471 4.471 4.515 -0.044 RESID 489 (Q): C 175.929 175.929 175.388 0.541 RESID 489 (Q): CA 54.200 54.200 54.462 -0.262 RESID 489 (Q): CB 31.296 31.296 31.811 -0.515 RESID 489 (Q): H 8.688 8.688 8.514 0.174 RESID 490 (A): N 124.403 124.403 126.312 -1.909 RESID 490 (A): HA 3.654 3.654 4.191 -0.537 RESID 490 (A): C 178.604 178.604 178.270 0.334 RESID 490 (A): CA 53.976 53.976 52.678 1.298 RESID 490 (A): CB 17.894 17.894 18.816 -0.922 RESID 490 (A): H 8.660 8.660 8.632 0.028 RESID 491 (G): N 112.651 112.651 112.065 0.586 RESID 491 (G): C 174.870 174.870 174.264 0.606 RESID 491 (G): CA 44.979 44.979 45.121 -0.142 RESID 491 (G): H 9.116 9.116 8.539 0.577 RESID 492 (D): N 121.686 121.686 121.070 0.616 RESID 492 (D): HA 4.602 4.602 4.842 -0.240 RESID 492 (D): C 175.548 175.548 174.941 0.607 RESID 492 (D): CA 55.636 55.636 53.579 2.057 RESID 492 (D): CB 41.879 41.879 42.233 -0.354 RESID 492 (D): H 8.171 8.171 7.759 0.412 RESID 493 (R): N 119.848 119.848 117.725 2.123 RESID 493 (R): HA 5.116 5.116 5.025 0.091 RESID 493 (R): C 176.668 176.668 174.669 1.999 RESID 493 (R): CA 54.893 54.893 54.527 0.366 RESID 493 (R): CB 31.540 31.540 32.906 -1.366 RESID 493 (R): H 8.863 8.863 8.335 0.528 RESID 494 (F): N 119.514 119.514 115.945 3.569 RESID 494 (F): HA 6.168 6.168 5.564 0.604 RESID 494 (F): C 173.470 173.470 173.174 0.296 RESID 494 (F): CA 54.772 54.772 55.695 -0.923 RESID 494 (F): CB 45.207 45.207 42.809 2.398 RESID 494 (F): H 8.565 8.565 8.235 0.330 RESID 495 (M): N 118.693 118.693 120.426 -1.733 RESID 495 (M): HA 5.158 5.158 5.027 0.131 RESID 495 (M): C 174.326 174.326 173.862 0.464 RESID 495 (M): CA 55.320 55.320 55.113 0.207 RESID 495 (M): CB 37.170 37.170 36.122 1.048 RESID 495 (M): H 8.951 8.951 9.132 -0.181 RESID 496 (V): N 123.902 123.902 128.145 -4.243 RESID 496 (V): HA 4.869 4.869 4.406 0.463 RESID 496 (V): C 175.617 175.617 174.157 1.460 RESID 496 (V): CA 62.391 62.391 61.507 0.884 RESID 496 (V): CB 33.351 33.351 32.986 0.365 RESID 496 (V): H 8.244 8.244 8.607 -0.363 RESID 497 (F): N 126.640 126.640 128.267 -1.627 RESID 497 (F): HA 4.857 4.857 4.755 0.102 RESID 497 (F): C 174.282 174.282 174.669 -0.387 RESID 497 (F): CA 57.527 57.527 56.501 1.026 RESID 497 (F): CB 42.877 42.877 41.901 0.976 RESID 497 (F): H 8.247 8.247 8.500 -0.253 RESID 498 (E): N 120.485 120.485 126.827 -6.342 RESID 498 (E): HA 4.274 4.274 4.191 0.083 RESID 498 (E): C 175.443 175.443 175.702 -0.259 RESID 498 (E): CA 57.167 57.167 55.660 1.507 RESID 498 (E): CB 29.824 29.824 30.744 -0.920 RESID 498 (E): H 8.665 8.665 8.194 0.471 RESID 499 (D): N 119.698 119.698 125.468 -5.770 RESID 499 (D): HA 4.706 4.706 4.455 0.251 RESID 499 (D): CA 53.597 53.597 56.174 -2.577 RESID 499 (D): CB 42.242 42.242 41.503 0.739 RESID 499 (D): H 8.157 8.157 8.528 -0.371 RESID 500 (E): N 123.477 123.477 120.009 3.468 RESID 500 (E): HA 4.172 4.172 3.967 0.205 RESID 500 (E): C 177.182 177.182 178.510 -1.328 RESID 500 (E): CA 58.131 58.131 59.441 -1.310 RESID 500 (E): CB 29.985 29.985 29.682 0.303 RESID 500 (E): H 8.880 8.880 8.469 0.411 RESID 501 (K): N 121.327 121.327 118.928 2.399 RESID 501 (K): HA 4.785 4.785 4.060 0.725 RESID 501 (K): C 177.994 177.994 178.383 -0.389 RESID 501 (K): CA 58.206 58.206 59.698 -1.492 RESID 501 (K): CB 32.096 32.096 32.200 -0.104 RESID 501 (K): H 8.424 8.424 8.248 0.176 RESID 502 (K): N 120.707 120.707 118.627 2.080 RESID 502 (K): HA 4.171 4.171 4.110 0.061 RESID 502 (K): C 177.100 177.100 178.596 -1.496 RESID 502 (K): CA 57.241 57.241 58.785 -1.544 RESID 502 (K): CB 32.595 32.595 31.924 0.671 RESID 502 (K): H 8.091 8.091 7.606 0.485 RESID 503 (A): N 122.298 122.298 123.248 -0.950 RESID 503 (A): HA 3.924 3.924 3.997 -0.073 RESID 503 (A): C 177.986 177.986 179.487 -1.501 RESID 503 (A): CA 53.771 53.771 54.903 -1.132 RESID 503 (A): CB 18.791 18.791 18.490 0.301 RESID 503 (A): H 7.861 7.861 7.872 -0.011 RESID 504 (R): N 118.387 118.387 119.612 -1.225 RESID 504 (R): HA 3.782 3.782 3.977 -0.195 RESID 504 (R): C 176.796 176.796 179.075 -2.279 RESID 504 (R): CA 57.397 57.397 58.802 -1.405 RESID 504 (R): CB 30.329 30.329 29.971 0.358 RESID 504 (R): H 8.050 8.050 8.367 -0.317 RESID 505 (Q): N 119.977 119.977 119.600 0.377 RESID 505 (Q): HA 4.729 4.729 4.137 0.592 RESID 505 (Q): C 177.193 177.193 177.562 -0.369 RESID 505 (Q): CA 57.228 57.228 58.282 -1.054 RESID 505 (Q): CB 29.115 29.115 28.415 0.700 RESID 505 (Q): H 8.094 8.094 8.153 -0.059 RESID 506 (I): N 121.055 121.055 117.475 3.580 RESID 506 (I): HA 4.024 4.024 4.203 -0.179 RESID 506 (I): C 177.411 177.411 176.324 1.087 RESID 506 (I): CA 62.366 62.366 61.468 0.898 RESID 506 (I): CB 37.954 37.954 38.572 -0.618 RESID 506 (I): H 8.079 8.079 7.440 0.639 RESID 507 (G): N 110.948 110.948 108.200 2.748 RESID 507 (G): C 174.601 174.601 174.182 0.419 RESID 507 (G): CA 46.128 46.128 44.523 1.605 RESID 507 (G): H 8.412 8.412 7.520 0.892 RESID 508 (E): N 120.252 120.252 117.506 2.746 RESID 508 (E): HA 4.229 4.229 3.897 0.332 RESID 508 (E): C 176.867 176.867 175.154 1.713 RESID 508 (E): CA 57.458 57.458 57.328 0.130 RESID 508 (E): CB 30.096 30.096 28.979 1.117 RESID 508 (E): H 8.256 8.256 8.613 -0.357 RESID 509 (A): N 124.066 124.066 119.251 4.815 RESID 509 (A): HA 4.323 4.323 4.178 0.145 RESID 509 (A): C 177.758 177.758 177.612 0.146 RESID 509 (A): CA 53.013 53.013 53.472 -0.459 RESID 509 (A): CB 19.054 19.054 19.422 -0.368 RESID 509 (A): H 8.177 8.177 7.930 0.247 RESID 510 (R): N 119.208 119.208 118.513 0.695 RESID 510 (R): HA 4.314 4.314 4.364 -0.050 RESID 510 (R): C 175.770 175.770 175.187 0.583 RESID 510 (R): CA 56.569 56.569 55.718 0.851 RESID 510 (R): CB 30.565 30.565 29.697 0.868 RESID 510 (R): H 8.218 8.218 7.961 0.257 RESID 511 (A): N 125.888 125.888 126.877 -0.989 RESID 511 (A): C 177.589 177.589 176.997 0.592 RESID 511 (A): CA 52.707 52.707 52.286 0.421 RESID 511 (A): CB 19.244 19.244 19.783 -0.539 RESID 511 (A): H 8.441 8.441 8.558 -0.117 RESID 512 (Q): N 119.628 119.628 117.971 1.657 RESID 512 (Q): HA 4.373 4.373 4.398 -0.025 RESID 512 (Q): C 175.828 175.828 176.058 -0.230 RESID 512 (Q): CA 55.972 55.972 55.101 0.871 RESID 512 (Q): CB 29.605 29.605 30.098 -0.493 RESID 512 (Q): H 8.376 8.376 7.793 0.583 RESID 513 (R): N 122.345 122.345 125.407 -3.062 RESID 513 (R): HA 4.348 4.348 4.195 0.153 RESID 513 (R): C 175.344 175.344 176.102 -0.758 RESID 513 (R): CA 56.302 56.302 57.364 -1.062 RESID 513 (R): CB 30.748 30.748 30.698 0.050 RESID 513 (R): H 8.314 8.314 8.646 -0.332 N HA C CA CB H RESID 402 (L): -1.169 0.467 0.100 -0.616 1.242 0.111 RESID 403 (L): 5.557 0.098 0.231 -1.197 -0.080 0.922 RESID 404 (V): 7.417 0.471 0.936 -0.691 2.904 0.169 RESID 405 (S): -0.160 -0.038 1.165 -0.748 2.443 0.167 RESID 406 (E): 1.270 -0.234 0.411 -0.129 0.352 -0.303 RESID 407 (M): 1.618 ----- 0.364 -0.760 -0.835 0.324 RESID 408 (E): 3.491 ----- 0.100 0.334 2.208 0.073 RESID 409 (E): -0.694 -0.244 1.048 0.744 0.251 -0.172 RESID 410 (L): -5.980 -0.024 1.455 0.982 -0.585 -0.674 RESID 411 (K): 1.375 0.321 0.421 0.364 1.673 -0.278 RESID 412 (A): -3.076 0.137 0.093 -0.757 -0.305 -0.711 RESID 413 (N): 3.774 -0.085 0.238 0.620 -1.236 0.341 RESID 414 (P): ----- 0.153 0.642 -0.018 0.196 ----- RESID 415 (N): -2.106 0.069 -0.098 0.598 0.250 0.376 RESID 416 (R): 0.389 ----- -1.126 ----- ----- 0.021 RESID 417 (R): ----- ----- ----- -1.100 ----- ----- RESID 418 (A): -0.146 0.673 1.338 -0.066 0.372 -0.205 RESID 419 (V): -3.520 -0.276 0.878 -0.080 1.861 0.409 RESID 420 (G): 1.615 ----- 0.915 2.998 ----- -1.425 RESID 421 (T): -0.493 0.478 -1.220 -0.863 0.689 0.581 RESID 422 (V): -0.628 -0.067 0.291 -0.206 0.947 0.139 RESID 423 (I): 6.245 -0.082 -0.507 -0.230 -0.380 0.863 RESID 424 (E): -3.935 0.026 -1.240 0.204 -0.328 -0.515 RESID 425 (A): 0.178 0.082 -0.925 1.698 1.721 0.469 RESID 426 (K): -7.796 -0.169 -1.644 0.840 -1.325 -0.307 RESID 427 (L): 2.498 -0.550 -0.470 0.749 -0.712 0.259 RESID 428 (D): 5.913 0.011 0.067 0.274 1.427 -0.197 RESID 429 (K): 1.718 -0.202 0.256 1.768 0.219 0.133 RESID 430 (G): -1.807 ----- 0.713 0.710 ----- -0.008 RESID 431 (R): -1.757 0.099 0.372 0.125 1.365 -0.127 RESID 432 (G): 3.362 ----- -0.485 0.187 ----- 0.672 RESID 433 (P): ----- 0.062 0.931 0.503 1.279 ----- RESID 434 (V): 5.035 -0.155 0.199 1.715 1.283 0.928 RESID 435 (A): -5.133 0.060 -0.793 0.089 1.170 -0.930 RESID 436 (T): -1.670 -0.227 -0.956 0.139 -0.362 0.420 RESID 437 (L): 5.910 -0.143 0.638 0.439 -1.946 0.488 RESID 438 (L): -0.487 -0.371 1.158 0.503 0.647 0.457 RESID 439 (V): 2.303 -0.576 1.067 1.919 -1.467 0.810 RESID 440 (Q): -1.125 0.136 -0.155 -0.103 1.439 0.796 RESID 441 (A): 0.677 0.215 -2.086 -1.391 3.357 -0.407 RESID 442 (G): 2.125 ----- -1.835 -0.436 ----- 0.373 RESID 443 (T): -6.108 0.646 0.071 -0.539 -0.216 -0.342 RESID 444 (L): 4.292 -0.263 0.407 -0.095 1.361 0.163 RESID 445 (K): -0.662 0.215 1.463 1.237 -1.336 -0.550 RESID 446 (V): 0.789 -0.450 0.363 2.225 0.937 -0.908 RESID 447 (G): 0.717 ----- 0.281 -0.052 ----- 0.281 RESID 448 (D): -0.184 -0.025 0.512 1.518 -1.317 0.376 RESID 449 (P): ----- -0.061 -0.388 -0.329 0.064 ----- RESID 450 (I): -3.025 0.748 -1.086 0.200 2.797 -0.231 RESID 451 (V): -1.481 -0.313 0.128 0.948 1.110 0.432 RESID 452 (V): 2.074 -0.240 -2.359 0.578 -1.281 -0.843 RESID 453 (G): -2.744 ----- 1.542 -0.002 ----- -0.335 RESID 454 (T): 2.674 -0.106 0.435 -0.065 -1.265 1.001 RESID 455 (T): -1.504 0.349 0.355 -1.422 -1.331 0.386 RESID 456 (Y): -3.495 -0.361 -1.008 1.262 -0.986 0.681 RESID 457 (G): -3.774 ----- -0.412 1.133 ----- -0.508 RESID 458 (R): 3.134 -0.234 0.395 0.169 -1.631 -0.849 RESID 459 (V): -3.396 -0.337 0.807 0.447 0.326 -0.249 RESID 460 (R): 2.670 -0.025 0.371 0.666 -1.469 -0.292 RESID 461 (A): 1.263 -0.051 -0.246 0.592 -0.186 0.150 RESID 462 (M): -2.245 0.343 0.249 0.699 1.992 0.044 RESID 463 (V): -6.199 -0.010 1.474 -0.061 0.930 -0.415 RESID 464 (N): -1.990 0.104 0.769 -0.469 -0.837 0.217 RESID 465 (D): -1.137 -0.024 -0.476 -0.442 -0.859 0.631 RESID 466 (S): 1.021 0.268 -0.104 -0.581 -0.103 -0.761 RESID 467 (G): 1.197 ----- 0.266 0.519 ----- 0.235 RESID 468 (R): 1.287 -0.049 0.284 0.652 -0.180 0.102 RESID 469 (R): -2.802 -0.028 1.086 0.380 0.070 -0.036 RESID 470 (V): -4.807 -0.039 0.606 -0.135 -0.367 -0.627 RESID 471 (K): 0.119 -0.008 0.789 0.084 0.577 0.335 RESID 472 (E): -1.259 0.169 -0.645 -0.028 -0.394 -0.074 RESID 473 (A): 0.242 0.008 -0.426 1.208 0.638 0.342 RESID 474 (G): 3.723 ----- -1.725 1.667 ----- -0.630 RESID 475 (P): ----- -0.159 0.355 1.040 0.167 ----- RESID 476 (S): -1.887 0.045 -0.348 1.362 -0.572 -0.293 RESID 477 (M): -0.241 0.019 ----- 0.610 -0.927 0.566 RESID 478 (P): ----- 0.330 1.634 -0.365 0.252 ----- RESID 479 (V): -0.659 0.180 -0.158 -1.037 0.236 0.257 RESID 480 (E): 1.254 -0.203 1.379 1.138 -0.221 -0.018 RESID 481 (I): -1.842 0.340 0.387 -0.375 1.256 0.411 RESID 482 (T): -3.307 -0.044 1.331 -1.219 -0.863 -0.162 RESID 483 (G): -4.087 ----- 2.267 -0.933 ----- 0.253 RESID 484 (L): -2.414 0.132 0.698 -0.434 0.155 -0.460 RESID 485 (H): 2.267 -0.042 0.124 1.791 -0.177 0.302 RESID 486 (D): -0.915 0.167 -1.385 -1.412 0.762 -0.381 RESID 487 (V): -1.543 -0.422 1.039 2.706 1.379 0.433 RESID 488 (P): ----- 0.282 -3.018 0.042 -0.087 ----- RESID 489 (Q): -3.020 -0.044 0.541 -0.262 -0.515 0.174 RESID 490 (A): -1.909 -0.537 0.334 1.298 -0.922 0.028 RESID 491 (G): 0.586 ----- 0.606 -0.142 ----- 0.577 RESID 492 (D): 0.616 -0.240 0.607 2.057 -0.354 0.412 RESID 493 (R): 2.123 0.091 1.999 0.366 -1.366 0.528 RESID 494 (F): 3.569 0.604 0.296 -0.923 2.398 0.330 RESID 495 (M): -1.733 0.131 0.464 0.207 1.048 -0.181 RESID 496 (V): -4.243 0.463 1.460 0.884 0.365 -0.363 RESID 497 (F): -1.627 0.102 -0.387 1.026 0.976 -0.253 RESID 498 (E): -6.342 0.083 -0.259 1.507 -0.920 0.471 RESID 499 (D): -5.770 0.251 ----- -2.577 0.739 -0.371 RESID 500 (E): 3.468 0.205 -1.328 -1.310 0.303 0.411 RESID 501 (K): 2.399 0.725 -0.389 -1.492 -0.104 0.176 RESID 502 (K): 2.080 0.061 -1.496 -1.544 0.671 0.485 RESID 503 (A): -0.950 -0.073 -1.501 -1.132 0.301 -0.011 RESID 504 (R): -1.225 -0.195 -2.279 -1.405 0.358 -0.317 RESID 505 (Q): 0.377 0.592 -0.369 -1.054 0.700 -0.059 RESID 506 (I): 3.580 -0.179 1.087 0.898 -0.618 0.639 RESID 507 (G): 2.748 ----- 0.419 1.605 ----- 0.892 RESID 508 (E): 2.746 0.332 1.713 0.130 1.117 -0.357 RESID 509 (A): 4.815 0.145 0.146 -0.459 -0.368 0.247 RESID 510 (R): 0.695 -0.050 0.583 0.851 0.868 0.257 RESID 511 (A): -0.989 ----- 0.592 0.421 -0.539 -0.117 RESID 512 (Q): 1.657 -0.025 -0.230 0.871 -0.493 0.583 RESID 513 (R): -3.062 0.153 -0.758 -1.062 0.050 -0.332 DATA CS_STAT_INFO N RMS: 3.052 ppm Count: 105 Average Difference: 0.130 +/- 3.064 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 120 Average Difference: -0.060 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 110 Average Difference: -0.080 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 112 Average Difference: -0.205 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 99 Average Difference: -0.220 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 105 Average Difference: -0.062 +/- 0.475 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.198 -0.299 RESID 401 (I): C 171.766 171.766 175.382 -3.616 RESID 401 (I): CA 60.690 60.690 60.949 -0.259 RESID 401 (I): CB 38.966 38.966 38.346 0.620 RESID 402 (L): N 126.710 126.710 126.919 -0.209 RESID 402 (L): HA 4.481 4.481 4.401 0.080 RESID 402 (L): C 176.274 176.274 177.106 -0.832 RESID 402 (L): CA 55.116 55.116 54.900 0.216 RESID 402 (L): CB 42.739 42.739 42.605 0.134 RESID 402 (L): H 8.534 8.534 8.381 0.153 RESID 403 (L): N 125.297 125.297 124.571 0.726 RESID 403 (L): HA 4.416 4.416 4.420 -0.004 RESID 403 (L): C 177.291 177.291 177.097 0.194 RESID 403 (L): CA 55.240 55.240 55.449 -0.209 RESID 403 (L): CB 42.533 42.533 42.100 0.433 RESID 403 (L): H 8.549 8.549 8.697 -0.148 RESID 404 (V): N 121.507 121.507 120.534 0.973 RESID 404 (V): HA 4.133 4.133 3.849 0.284 RESID 404 (V): C 176.497 176.497 175.329 1.168 RESID 404 (V): CA 62.923 62.923 63.310 -0.387 RESID 404 (V): CB 32.845 32.845 31.100 1.745 RESID 404 (V): H 8.245 8.245 7.940 0.305 RESID 405 (S): N 118.255 118.255 120.926 -2.671 RESID 405 (S): HA 4.461 4.461 4.773 -0.312 RESID 405 (S): C 175.239 175.239 173.670 1.569 RESID 405 (S): CA 58.912 58.912 57.350 1.562 RESID 405 (S): CB 63.797 63.797 65.044 -1.247 RESID 405 (S): H 8.364 8.364 8.034 0.330 RESID 406 (E): N 122.679 122.679 122.814 -0.135 RESID 406 (E): HA 4.337 4.337 4.462 -0.125 RESID 406 (E): C 176.278 176.278 175.814 0.464 RESID 406 (E): CA 56.211 56.211 56.038 0.173 RESID 406 (E): CB 30.577 30.577 30.201 0.376 RESID 406 (E): H 8.373 8.373 8.539 -0.166 RESID 407 (M): N 122.781 122.781 121.597 1.184 RESID 407 (M): C 176.304 176.304 175.229 1.075 RESID 407 (M): CA 56.496 56.496 55.344 1.152 RESID 407 (M): CB 32.794 32.794 33.453 -0.659 RESID 407 (M): H 8.413 8.413 8.329 0.084 RESID 408 (E): N 123.670 123.670 118.907 4.763 RESID 408 (E): C 175.311 175.311 175.709 -0.398 RESID 408 (E): CA 56.228 56.228 55.316 0.912 RESID 408 (E): CB 33.082 33.082 31.036 2.046 RESID 408 (E): H 8.323 8.323 7.649 0.674 RESID 409 (E): N 122.724 122.724 122.955 -0.231 RESID 409 (E): HA 4.155 4.155 4.226 -0.071 RESID 409 (E): C 177.262 177.262 176.788 0.474 RESID 409 (E): CA 56.593 56.593 58.773 -2.180 RESID 409 (E): CB 30.282 30.282 30.172 0.110 RESID 409 (E): H 8.471 8.471 8.838 -0.367 RESID 410 (L): N 121.404 121.404 112.452 8.952 RESID 410 (L): HA 4.249 4.249 4.419 -0.170 RESID 410 (L): C 177.925 177.925 178.082 -0.157 RESID 410 (L): CA 56.119 56.119 55.924 0.195 RESID 410 (L): CB 42.249 42.249 42.057 0.192 RESID 410 (L): H 8.100 8.100 7.955 0.145 RESID 411 (K): N 119.826 119.826 122.296 -2.470 RESID 411 (K): HA 4.227 4.227 4.496 -0.269 RESID 411 (K): C 176.632 176.632 176.012 0.620 RESID 411 (K): CA 56.971 56.971 56.626 0.345 RESID 411 (K): CB 32.728 32.728 33.437 -0.709 RESID 411 (K): H 7.962 7.962 8.435 -0.473 RESID 412 (A): N 122.563 122.563 120.338 2.225 RESID 412 (A): HA 4.310 4.310 4.475 -0.165 RESID 412 (A): C 177.179 177.179 175.261 1.918 RESID 412 (A): CA 52.622 52.622 52.227 0.395 RESID 412 (A): CB 19.242 19.242 20.233 -0.991 RESID 412 (A): H 7.977 7.977 7.946 0.031 RESID 413 (N): N 118.010 118.010 120.655 -2.645 RESID 413 (N): HA 4.977 4.977 4.483 0.494 RESID 413 (N): C 173.661 173.661 173.821 -0.160 RESID 413 (N): CA 51.441 51.441 53.530 -2.089 RESID 413 (N): CB 39.319 39.319 38.438 0.881 RESID 413 (N): H 8.158 8.158 9.501 -1.343 RESID 414 (P): HA 4.463 4.463 4.333 0.130 RESID 414 (P): C 177.000 177.000 177.069 -0.069 RESID 414 (P): CA 63.826 63.826 64.811 -0.985 RESID 414 (P): CB 32.296 32.296 32.193 0.103 RESID 415 (N): N 117.466 117.466 117.577 -0.111 RESID 415 (N): HA 4.766 4.766 4.617 0.149 RESID 415 (N): C 174.947 174.947 176.114 -1.167 RESID 415 (N): CA 53.594 53.594 53.227 0.367 RESID 415 (N): CB 38.968 38.968 39.830 -0.862 RESID 415 (N): H 8.493 8.493 7.966 0.527 RESID 416 (R): N 121.674 121.674 116.995 4.679 RESID 416 (R): C 176.283 176.283 175.479 0.804 RESID 416 (R): H 8.380 8.380 8.828 -0.448 RESID 417 (R): CA 56.858 56.858 57.386 -0.528 RESID 418 (A): N 121.563 121.563 120.701 0.862 RESID 418 (A): HA 5.141 5.141 4.491 0.650 RESID 418 (A): C 176.129 176.129 175.905 0.224 RESID 418 (A): CA 52.411 52.411 52.438 -0.027 RESID 418 (A): CB 20.792 20.792 19.533 1.259 RESID 418 (A): H 7.802 7.802 8.605 -0.803 RESID 419 (V): N 112.963 112.963 110.775 2.188 RESID 419 (V): HA 4.578 4.578 4.703 -0.125 RESID 419 (V): C 174.798 174.798 174.002 0.796 RESID 419 (V): CA 59.040 59.040 59.786 -0.746 RESID 419 (V): CB 36.746 36.746 35.225 1.521 RESID 419 (V): H 8.094 8.094 7.094 1.000 RESID 420 (G): N 108.327 108.327 107.022 1.305 RESID 420 (G): C 172.607 172.607 172.527 0.080 RESID 420 (G): CA 47.293 47.293 42.607 4.686 RESID 420 (G): H 6.735 6.735 8.329 -1.594 RESID 421 (T): N 115.084 115.084 115.561 -0.477 RESID 421 (T): HA 5.538 5.538 5.257 0.281 RESID 421 (T): C 173.094 173.094 174.355 -1.261 RESID 421 (T): CA 60.284 60.284 61.188 -0.904 RESID 421 (T): CB 72.626 72.626 71.278 1.348 RESID 421 (T): H 8.493 8.493 7.809 0.684 RESID 422 (V): N 123.561 123.561 125.396 -1.835 RESID 422 (V): HA 4.289 4.289 4.283 0.006 RESID 422 (V): C 176.668 176.668 176.809 -0.141 RESID 422 (V): CA 62.373 62.373 62.522 -0.149 RESID 422 (V): CB 32.604 32.604 31.669 0.935 RESID 422 (V): H 8.909 8.909 8.949 -0.040 RESID 423 (I): N 129.529 129.529 123.948 5.581 RESID 423 (I): HA 4.191 4.191 4.334 -0.143 RESID 423 (I): C 175.489 175.489 176.000 -0.511 RESID 423 (I): CA 62.701 62.701 62.605 0.096 RESID 423 (I): CB 38.543 38.543 39.080 -0.537 RESID 423 (I): H 9.484 9.484 8.818 0.666 RESID 424 (E): N 115.134 115.134 117.924 -2.790 RESID 424 (E): HA 4.577 4.577 4.627 -0.050 RESID 424 (E): C 172.808 172.808 174.203 -1.395 RESID 424 (E): CA 55.145 55.145 54.895 0.250 RESID 424 (E): CB 32.739 32.739 33.163 -0.424 RESID 424 (E): H 7.507 7.507 8.134 -0.627 RESID 425 (A): N 123.872 123.872 123.656 0.216 RESID 425 (A): HA 5.054 5.054 5.077 -0.023 RESID 425 (A): C 174.981 174.981 175.889 -0.908 RESID 425 (A): CA 52.580 52.580 51.452 1.128 RESID 425 (A): CB 23.205 23.205 22.162 1.043 RESID 425 (A): H 8.786 8.786 8.476 0.310 RESID 426 (K): N 116.507 116.507 122.507 -6.000 RESID 426 (K): HA 4.642 4.642 4.711 -0.069 RESID 426 (K): C 172.964 172.964 173.915 -0.951 RESID 426 (K): CA 55.610 55.610 55.272 0.338 RESID 426 (K): CB 35.341 35.341 35.013 0.328 RESID 426 (K): H 8.811 8.811 8.914 -0.103 RESID 427 (L): N 121.403 121.403 117.574 3.829 RESID 427 (L): HA 4.336 4.336 4.661 -0.325 RESID 427 (L): C 175.174 175.174 175.473 -0.299 RESID 427 (L): CA 54.409 54.409 54.180 0.229 RESID 427 (L): CB 42.304 42.304 42.666 -0.362 RESID 427 (L): H 8.679 8.679 8.240 0.439 RESID 428 (D): N 129.184 129.184 122.415 6.769 RESID 428 (D): HA 4.869 4.869 4.862 0.007 RESID 428 (D): C 176.706 176.706 176.707 -0.001 RESID 428 (D): CA 53.081 53.081 52.977 0.104 RESID 428 (D): CB 44.915 44.915 43.653 1.262 RESID 428 (D): H 7.866 7.866 8.023 -0.157 RESID 429 (K): N 128.220 128.220 126.767 1.453 RESID 429 (K): HA 3.934 3.934 4.179 -0.245 RESID 429 (K): C 177.139 177.139 176.622 0.517 RESID 429 (K): CA 59.722 59.722 57.673 2.049 RESID 429 (K): CB 32.136 32.136 31.500 0.636 RESID 429 (K): H 9.075 9.075 8.800 0.275 RESID 430 (G): N 106.130 106.130 108.058 -1.928 RESID 430 (G): C 175.537 175.537 175.353 0.184 RESID 430 (G): CA 45.719 45.719 45.160 0.559 RESID 430 (G): H 8.404 8.404 8.488 -0.084 RESID 431 (R): N 118.497 118.497 120.146 -1.649 RESID 431 (R): HA 4.473 4.473 4.312 0.161 RESID 431 (R): C 176.815 176.815 176.143 0.672 RESID 431 (R): CA 56.791 56.791 57.611 -0.820 RESID 431 (R): CB 32.896 32.896 31.549 1.347 RESID 431 (R): H 8.565 8.565 9.056 -0.491 RESID 432 (G): N 110.434 110.434 104.799 5.635 RESID 432 (G): C 171.330 171.330 171.732 -0.402 RESID 432 (G): CA 44.341 44.341 44.063 0.278 RESID 432 (G): H 8.430 8.430 7.750 0.680 RESID 433 (P): HA 4.473 4.473 4.413 0.060 RESID 433 (P): C 176.837 176.837 175.841 0.996 RESID 433 (P): CA 64.075 64.075 63.448 0.627 RESID 433 (P): CB 32.588 32.588 31.182 1.406 RESID 434 (V): N 125.536 125.536 119.105 6.431 RESID 434 (V): HA 4.847 4.847 5.182 -0.335 RESID 434 (V): C 174.210 174.210 173.838 0.372 RESID 434 (V): CA 60.942 60.942 58.777 2.165 RESID 434 (V): CB 35.629 35.629 35.319 0.310 RESID 434 (V): H 9.393 9.393 8.406 0.987 RESID 435 (A): N 122.274 122.274 126.158 -3.884 RESID 435 (A): HA 5.141 5.141 5.073 0.068 RESID 435 (A): C 175.185 175.185 176.030 -0.845 RESID 435 (A): CA 50.583 50.583 50.955 -0.372 RESID 435 (A): CB 23.358 23.358 21.785 1.573 RESID 435 (A): H 7.862 7.862 8.341 -0.479 RESID 436 (T): N 120.389 120.389 122.751 -2.362 RESID 436 (T): HA 5.075 5.075 5.236 -0.161 RESID 436 (T): C 173.384 173.384 174.272 -0.888 RESID 436 (T): CA 62.266 62.266 62.416 -0.150 RESID 436 (T): CB 68.601 68.601 69.288 -0.687 RESID 436 (T): H 9.300 9.300 8.822 0.478 RESID 437 (L): N 129.246 129.246 123.366 5.880 RESID 437 (L): HA 4.963 4.963 5.083 -0.120 RESID 437 (L): C 174.427 174.427 173.678 0.749 RESID 437 (L): CA 53.254 53.254 52.980 0.274 RESID 437 (L): CB 43.704 43.704 45.864 -2.160 RESID 437 (L): H 9.741 9.741 9.215 0.526 RESID 438 (L): N 121.565 121.565 122.162 -0.597 RESID 438 (L): HA 4.498 4.498 4.899 -0.401 RESID 438 (L): C 176.449 176.449 175.397 1.052 RESID 438 (L): CA 53.668 53.668 53.141 0.527 RESID 438 (L): CB 44.206 44.206 43.330 0.876 RESID 438 (L): H 9.071 9.071 8.749 0.322 RESID 439 (V): N 129.389 129.389 126.609 2.780 RESID 439 (V): HA 3.884 3.884 4.419 -0.535 RESID 439 (V): C 176.014 176.014 175.049 0.965 RESID 439 (V): CA 64.536 64.536 62.983 1.553 RESID 439 (V): CB 31.478 31.478 32.989 -1.511 RESID 439 (V): H 8.876 8.876 8.454 0.422 RESID 440 (Q): N 127.140 127.140 128.019 -0.879 RESID 440 (Q): HA 4.563 4.563 4.432 0.131 RESID 440 (Q): C 175.808 175.808 176.298 -0.490 RESID 440 (Q): CA 56.943 56.943 56.697 0.246 RESID 440 (Q): CB 30.785 30.785 29.545 1.240 RESID 440 (Q): H 9.668 9.668 8.805 0.863 RESID 441 (A): N 121.269 121.269 120.457 0.812 RESID 441 (A): HA 4.457 4.457 4.883 -0.426 RESID 441 (A): C 175.327 175.327 177.895 -2.568 RESID 441 (A): CA 52.156 52.156 53.026 -0.870 RESID 441 (A): CB 22.033 22.033 19.386 2.647 RESID 441 (A): H 7.953 7.953 8.085 -0.132 RESID 442 (G): N 107.036 107.036 105.310 1.726 RESID 442 (G): C 171.699 171.699 173.440 -1.741 RESID 442 (G): CA 44.880 44.880 45.475 -0.595 RESID 442 (G): H 8.432 8.432 7.903 0.529 RESID 443 (T): N 110.749 110.749 117.104 -6.355 RESID 443 (T): HA 5.415 5.415 4.634 0.781 RESID 443 (T): C 173.088 173.088 173.229 -0.141 RESID 443 (T): CA 61.276 61.276 61.407 -0.131 RESID 443 (T): CB 72.206 72.206 71.820 0.386 RESID 443 (T): H 7.749 7.749 8.161 -0.412 RESID 444 (L): N 130.790 130.790 127.391 3.399 RESID 444 (L): HA 4.547 4.547 4.637 -0.090 RESID 444 (L): C 174.350 174.350 174.681 -0.331 RESID 444 (L): CA 53.849 53.849 54.027 -0.178 RESID 444 (L): CB 46.043 46.043 43.716 2.327 RESID 444 (L): H 9.181 9.181 8.980 0.201 RESID 445 (K): N 125.446 125.446 125.505 -0.059 RESID 445 (K): HA 5.111 5.111 4.950 0.161 RESID 445 (K): C 176.354 176.354 175.718 0.636 RESID 445 (K): CA 55.145 55.145 54.126 1.019 RESID 445 (K): CB 35.861 35.861 36.602 -0.741 RESID 445 (K): H 9.093 9.093 8.474 0.619 RESID 446 (V): N 119.855 119.855 120.366 -0.511 RESID 446 (V): HA 3.399 3.399 3.952 -0.553 RESID 446 (V): C 176.855 176.855 176.608 0.247 RESID 446 (V): CA 65.721 65.721 62.809 2.912 RESID 446 (V): CB 31.829 31.829 31.201 0.628 RESID 446 (V): H 7.610 7.610 8.630 -1.020 RESID 447 (G): N 116.956 116.956 115.085 1.871 RESID 447 (G): C 174.492 174.492 173.788 0.704 RESID 447 (G): CA 44.692 44.692 45.000 -0.308 RESID 447 (G): H 9.215 9.215 9.121 0.094 RESID 448 (D): N 123.061 123.061 122.320 0.741 RESID 448 (D): HA 4.990 4.990 5.081 -0.091 RESID 448 (D): C 174.800 174.800 174.168 0.632 RESID 448 (D): CA 53.729 53.729 51.370 2.359 RESID 448 (D): CB 40.529 40.529 43.020 -2.491 RESID 448 (D): H 8.114 8.114 7.593 0.521 RESID 449 (P): HA 5.053 5.053 5.084 -0.031 RESID 449 (P): C 175.965 175.965 176.789 -0.824 RESID 449 (P): CA 62.189 62.189 62.822 -0.633 RESID 449 (P): CB 31.562 31.562 31.599 -0.037 RESID 450 (I): N 119.436 119.436 119.469 -0.033 RESID 450 (I): HA 5.297 5.297 4.768 0.529 RESID 450 (I): C 173.654 173.654 174.379 -0.725 RESID 450 (I): CA 59.550 59.550 58.935 0.615 RESID 450 (I): CB 43.329 43.329 41.992 1.337 RESID 450 (I): H 8.655 8.655 8.872 -0.217 RESID 451 (V): N 124.081 124.081 121.198 2.883 RESID 451 (V): HA 4.667 4.667 5.020 -0.353 RESID 451 (V): C 175.310 175.310 174.802 0.508 RESID 451 (V): CA 61.888 61.888 60.807 1.081 RESID 451 (V): CB 34.196 34.196 34.471 -0.275 RESID 451 (V): H 8.634 8.634 8.177 0.457 RESID 452 (V): N 124.711 124.711 122.773 1.938 RESID 452 (V): HA 4.892 4.892 5.031 -0.139 RESID 452 (V): C 174.357 174.357 176.604 -2.247 RESID 452 (V): CA 59.552 59.552 59.008 0.544 RESID 452 (V): CB 33.000 33.000 34.127 -1.127 RESID 452 (V): H 8.188 8.188 8.956 -0.767 RESID 453 (G): N 115.346 115.346 118.219 -2.873 RESID 453 (G): C 175.882 175.882 174.478 1.404 RESID 453 (G): CA 47.190 47.190 47.124 0.066 RESID 453 (G): H 8.624 8.624 8.662 -0.038 RESID 454 (T): N 118.350 118.350 118.958 -0.608 RESID 454 (T): HA 4.542 4.542 4.654 -0.112 RESID 454 (T): C 174.449 174.449 173.700 0.749 RESID 454 (T): CA 61.494 61.494 61.645 -0.151 RESID 454 (T): CB 69.003 69.003 69.783 -0.780 RESID 454 (T): H 9.178 9.178 8.382 0.796 RESID 455 (T): N 118.515 118.515 119.493 -0.978 RESID 455 (T): HA 5.069 5.069 4.856 0.213 RESID 455 (T): C 172.905 172.905 172.456 0.449 RESID 455 (T): CA 60.249 60.249 61.510 -1.261 RESID 455 (T): CB 70.321 70.321 71.531 -1.210 RESID 455 (T): H 8.861 8.861 8.431 0.430 RESID 456 (Y): N 118.020 118.020 120.843 -2.823 RESID 456 (Y): HA 5.469 5.469 5.723 -0.254 RESID 456 (Y): C 173.540 173.540 174.440 -0.900 RESID 456 (Y): CA 56.060 56.060 54.864 1.196 RESID 456 (Y): CB 40.429 40.429 41.659 -1.230 RESID 456 (Y): H 8.963 8.963 8.338 0.625 RESID 457 (G): N 105.066 105.066 107.589 -2.523 RESID 457 (G): C 171.432 171.432 171.743 -0.311 RESID 457 (G): CA 45.962 45.962 45.681 0.281 RESID 457 (G): H 8.628 8.628 8.984 -0.356 RESID 458 (R): N 122.757 122.757 119.916 2.841 RESID 458 (R): HA 5.177 5.177 5.184 -0.007 RESID 458 (R): C 175.536 175.536 174.753 0.783 RESID 458 (R): CA 54.985 54.985 54.680 0.305 RESID 458 (R): CB 32.991 32.991 34.568 -1.577 RESID 458 (R): H 7.718 7.718 8.322 -0.604 RESID 459 (V): N 122.971 122.971 126.753 -3.782 RESID 459 (V): HA 3.794 3.794 4.625 -0.831 RESID 459 (V): C 177.039 177.039 176.537 0.502 RESID 459 (V): CA 64.846 64.846 63.484 1.361 RESID 459 (V): CB 31.687 31.687 31.135 0.552 RESID 459 (V): H 8.537 8.537 8.498 0.039 RESID 460 (R): N 132.495 132.495 130.794 1.701 RESID 460 (R): HA 4.406 4.406 4.498 -0.092 RESID 460 (R): C 175.346 175.346 175.663 -0.317 RESID 460 (R): CA 57.357 57.357 56.937 0.420 RESID 460 (R): CB 30.860 30.860 31.774 -0.914 RESID 460 (R): H 8.795 8.795 9.120 -0.325 RESID 461 (A): N 119.625 119.625 121.312 -1.687 RESID 461 (A): HA 4.442 4.442 4.515 -0.073 RESID 461 (A): C 174.955 174.955 175.324 -0.369 RESID 461 (A): CA 51.575 51.575 50.986 0.589 RESID 461 (A): CB 21.596 21.596 21.971 -0.375 RESID 461 (A): H 7.486 7.486 8.317 -0.831 RESID 462 (M): N 118.846 118.846 122.901 -4.055 RESID 462 (M): HA 5.278 5.278 5.000 0.278 RESID 462 (M): C 174.393 174.393 174.315 0.078 RESID 462 (M): CA 55.208 55.208 53.896 1.312 RESID 462 (M): CB 37.847 37.847 35.871 1.976 RESID 462 (M): H 8.608 8.608 8.484 0.124 RESID 463 (V): N 121.950 121.950 127.606 -5.656 RESID 463 (V): HA 4.975 4.975 4.780 0.195 RESID 463 (V): C 175.852 175.852 174.630 1.222 RESID 463 (V): CA 60.262 60.262 59.680 0.582 RESID 463 (V): CB 35.492 35.492 33.717 1.775 RESID 463 (V): H 8.768 8.768 9.127 -0.359 RESID 464 (N): N 123.438 123.438 124.714 -1.276 RESID 464 (N): HA 5.032 5.032 4.983 0.049 RESID 464 (N): C 176.659 176.659 175.938 0.721 RESID 464 (N): CA 51.436 51.436 51.728 -0.292 RESID 464 (N): CB 39.095 39.095 40.706 -1.611 RESID 464 (N): H 8.765 8.765 8.750 0.015 RESID 465 (D): N 117.873 117.873 119.872 -1.999 RESID 465 (D): HA 4.395 4.395 4.430 -0.035 RESID 465 (D): C 177.198 177.198 177.479 -0.281 RESID 465 (D): CA 56.335 56.335 56.657 -0.322 RESID 465 (D): CB 39.901 39.901 40.618 -0.717 RESID 465 (D): H 9.043 9.043 8.518 0.525 RESID 466 (S): N 114.151 114.151 113.198 0.953 RESID 466 (S): HA 4.703 4.703 4.468 0.235 RESID 466 (S): C 174.942 174.942 175.472 -0.530 RESID 466 (S): CA 58.281 58.281 59.480 -1.198 RESID 466 (S): CB 63.943 63.943 64.234 -0.291 RESID 466 (S): H 7.811 7.811 8.732 -0.921 RESID 467 (G): N 109.342 109.342 108.333 1.009 RESID 467 (G): C 174.075 174.075 173.323 0.752 RESID 467 (G): CA 45.700 45.700 45.229 0.471 RESID 467 (G): H 8.317 8.317 8.185 0.132 RESID 468 (R): N 120.971 120.971 120.308 0.663 RESID 468 (R): HA 4.461 4.461 4.347 0.114 RESID 468 (R): C 175.624 175.624 175.539 0.085 RESID 468 (R): CA 55.003 55.003 54.875 0.128 RESID 468 (R): CB 31.231 31.231 30.447 0.784 RESID 468 (R): H 7.861 7.861 7.892 -0.031 RESID 469 (R): N 123.800 123.800 126.350 -2.550 RESID 469 (R): HA 4.861 4.861 4.776 0.085 RESID 469 (R): C 177.027 177.027 175.606 1.421 RESID 469 (R): CA 56.566 56.566 55.620 0.947 RESID 469 (R): CB 30.274 30.274 30.334 -0.060 RESID 469 (R): H 8.631 8.631 8.493 0.138 RESID 470 (V): N 117.176 117.176 123.945 -6.769 RESID 470 (V): HA 4.772 4.772 4.772 -0.000 RESID 470 (V): C 175.117 175.117 174.629 0.488 RESID 470 (V): CA 59.521 59.521 59.373 0.148 RESID 470 (V): CB 35.763 35.763 35.240 0.523 RESID 470 (V): H 8.283 8.283 8.888 -0.605 RESID 471 (K): N 118.230 118.230 116.486 1.744 RESID 471 (K): HA 4.541 4.541 4.341 0.200 RESID 471 (K): C 176.123 176.123 175.638 0.485 RESID 471 (K): CA 56.730 56.730 57.506 -0.776 RESID 471 (K): CB 34.015 34.015 33.159 0.856 RESID 471 (K): H 8.757 8.757 8.595 0.162 RESID 472 (E): N 115.807 115.807 117.889 -2.082 RESID 472 (E): HA 5.285 5.285 5.253 0.032 RESID 472 (E): C 173.673 173.673 175.119 -1.446 RESID 472 (E): CA 54.554 54.554 54.597 -0.043 RESID 472 (E): CB 33.394 33.394 32.398 0.996 RESID 472 (E): H 7.447 7.447 7.768 -0.321 RESID 473 (A): N 123.402 123.402 123.226 0.176 RESID 473 (A): HA 4.752 4.752 4.720 0.032 RESID 473 (A): C 175.198 175.198 175.598 -0.400 RESID 473 (A): CA 52.284 52.284 50.703 1.581 RESID 473 (A): CB 23.482 23.482 22.570 0.912 RESID 473 (A): H 9.133 9.133 8.887 0.246 RESID 474 (G): N 111.104 111.104 107.432 3.672 RESID 474 (G): C 170.713 170.713 172.601 -1.888 RESID 474 (G): CA 43.689 43.689 42.052 1.637 RESID 474 (G): H 7.946 7.946 8.533 -0.587 RESID 475 (P): HA 4.311 4.311 4.467 -0.156 RESID 475 (P): C 177.714 177.714 177.002 0.712 RESID 475 (P): CA 63.737 63.737 63.062 0.675 RESID 475 (P): CB 32.731 32.731 32.273 0.458 RESID 476 (S): N 112.937 112.937 111.779 1.158 RESID 476 (S): HA 4.112 4.112 3.986 0.126 RESID 476 (S): C 173.248 173.248 173.562 -0.314 RESID 476 (S): CA 60.499 60.499 59.672 0.827 RESID 476 (S): CB 62.436 62.436 62.661 -0.225 RESID 476 (S): H 8.696 8.696 8.703 -0.007 RESID 477 (M): N 121.086 121.086 120.870 0.216 RESID 477 (M): HA 4.998 4.998 4.965 0.033 RESID 477 (M): CA 53.511 53.511 52.636 0.875 RESID 477 (M): CB 34.476 34.476 35.122 -0.646 RESID 477 (M): H 8.033 8.033 7.488 0.545 RESID 478 (P): HA 5.390 5.390 4.995 0.395 RESID 478 (P): C 177.707 177.707 176.254 1.453 RESID 478 (P): CA 62.194 62.194 62.581 -0.387 RESID 478 (P): CB 31.662 31.662 31.368 0.294 RESID 479 (V): N 116.453 116.453 115.679 0.774 RESID 479 (V): HA 4.948 4.948 4.958 -0.010 RESID 479 (V): C 173.456 173.456 173.714 -0.258 RESID 479 (V): CA 58.807 58.807 58.981 -0.174 RESID 479 (V): CB 36.283 36.283 36.388 -0.105 RESID 479 (V): H 8.824 8.824 8.637 0.187 RESID 480 (E): N 124.770 124.770 121.386 3.384 RESID 480 (E): HA 5.167 5.167 5.472 -0.305 RESID 480 (E): C 177.424 177.424 175.953 1.471 RESID 480 (E): CA 55.139 55.139 54.116 1.023 RESID 480 (E): CB 31.745 31.745 32.794 -1.050 RESID 480 (E): H 9.124 9.124 9.004 0.120 RESID 481 (I): N 120.936 120.936 122.841 -1.905 RESID 481 (I): HA 5.706 5.706 5.310 0.396 RESID 481 (I): C 175.572 175.572 174.994 0.578 RESID 481 (I): CA 58.807 58.807 59.226 -0.419 RESID 481 (I): CB 42.002 42.002 40.840 1.162 RESID 481 (I): H 9.392 9.392 8.729 0.663 RESID 482 (T): N 110.801 110.801 110.794 0.007 RESID 482 (T): HA 4.879 4.879 4.962 -0.083 RESID 482 (T): C 175.338 175.338 174.805 0.533 RESID 482 (T): CA 59.659 59.659 60.665 -1.006 RESID 482 (T): CB 71.259 71.259 72.193 -0.934 RESID 482 (T): H 7.750 7.750 7.955 -0.205 RESID 483 (G): N 107.028 107.028 109.943 -2.915 RESID 483 (G): C 175.915 175.915 174.305 1.610 RESID 483 (G): CA 44.838 44.838 45.547 -0.709 RESID 483 (G): H 9.118 9.118 8.944 0.174 RESID 484 (L): N 119.085 119.085 120.980 -1.895 RESID 484 (L): HA 4.438 4.438 4.124 0.314 RESID 484 (L): C 177.210 177.210 176.374 0.836 RESID 484 (L): CA 54.843 54.843 55.289 -0.446 RESID 484 (L): CB 42.905 42.905 42.358 0.546 RESID 484 (L): H 7.635 7.635 8.257 -0.622 RESID 485 (H): N 117.566 117.566 115.009 2.557 RESID 485 (H): HA 4.206 4.206 4.244 -0.038 RESID 485 (H): C 173.625 173.625 173.593 0.032 RESID 485 (H): CA 58.759 58.759 56.884 1.875 RESID 485 (H): CB 28.844 28.844 29.182 -0.338 RESID 485 (H): H 8.685 8.685 8.156 0.529 RESID 486 (D): N 115.776 115.776 117.215 -1.439 RESID 486 (D): HA 4.821 4.821 4.580 0.241 RESID 486 (D): C 172.539 172.539 173.920 -1.381 RESID 486 (D): CA 51.249 51.249 52.886 -1.637 RESID 486 (D): CB 44.172 44.172 43.541 0.631 RESID 486 (D): H 7.558 7.558 7.942 -0.384 RESID 487 (V): N 119.107 119.107 120.836 -1.729 RESID 487 (V): HA 3.923 3.923 4.445 -0.522 RESID 487 (V): C 175.504 175.504 174.166 1.338 RESID 487 (V): CA 61.101 61.101 58.074 3.027 RESID 487 (V): CB 32.566 32.566 32.471 0.096 RESID 487 (V): H 8.694 8.694 8.241 0.453 RESID 488 (P): HA 4.848 4.848 4.684 0.164 RESID 488 (P): C 172.542 172.542 175.446 -2.904 RESID 488 (P): CA 62.379 62.379 62.235 0.144 RESID 488 (P): CB 32.218 32.218 32.588 -0.370 RESID 489 (Q): N 115.692 115.692 116.649 -0.957 RESID 489 (Q): HA 4.471 4.471 4.522 -0.051 RESID 489 (Q): C 175.929 175.929 175.548 0.381 RESID 489 (Q): CA 54.200 54.200 54.431 -0.231 RESID 489 (Q): CB 31.296 31.296 32.361 -1.065 RESID 489 (Q): H 8.688 8.688 8.368 0.320 RESID 490 (A): N 124.403 124.403 123.679 0.724 RESID 490 (A): HA 3.654 3.654 4.274 -0.620 RESID 490 (A): C 178.604 178.604 178.128 0.476 RESID 490 (A): CA 53.976 53.976 53.248 0.729 RESID 490 (A): CB 17.894 17.894 18.579 -0.685 RESID 490 (A): H 8.660 8.660 8.615 0.045 RESID 491 (G): N 112.651 112.651 114.274 -1.623 RESID 491 (G): C 174.870 174.870 174.188 0.682 RESID 491 (G): CA 44.979 44.979 44.837 0.142 RESID 491 (G): H 9.116 9.116 8.986 0.130 RESID 492 (D): N 121.686 121.686 122.219 -0.533 RESID 492 (D): HA 4.602 4.602 4.756 -0.154 RESID 492 (D): C 175.548 175.548 175.074 0.474 RESID 492 (D): CA 55.636 55.636 54.764 0.872 RESID 492 (D): CB 41.879 41.879 42.237 -0.358 RESID 492 (D): H 8.171 8.171 7.699 0.472 RESID 493 (R): N 119.848 119.848 118.538 1.310 RESID 493 (R): HA 5.116 5.116 5.379 -0.263 RESID 493 (R): C 176.668 176.668 176.027 0.641 RESID 493 (R): CA 54.893 54.893 55.029 -0.136 RESID 493 (R): CB 31.540 31.540 31.247 0.293 RESID 493 (R): H 8.863 8.863 8.598 0.265 RESID 494 (F): N 119.514 119.514 119.555 -0.041 RESID 494 (F): HA 6.168 6.168 5.519 0.649 RESID 494 (F): C 173.470 173.470 173.678 -0.208 RESID 494 (F): CA 54.772 54.772 54.900 -0.128 RESID 494 (F): CB 45.207 45.207 42.643 2.564 RESID 494 (F): H 8.565 8.565 8.654 -0.089 RESID 495 (M): N 118.693 118.693 121.781 -3.088 RESID 495 (M): HA 5.158 5.158 4.962 0.196 RESID 495 (M): C 174.326 174.326 174.069 0.257 RESID 495 (M): CA 55.320 55.320 54.647 0.673 RESID 495 (M): CB 37.170 37.170 35.659 1.511 RESID 495 (M): H 8.951 8.951 9.335 -0.384 RESID 496 (V): N 123.902 123.902 128.091 -4.189 RESID 496 (V): HA 4.869 4.869 4.448 0.421 RESID 496 (V): C 175.617 175.617 173.933 1.684 RESID 496 (V): CA 62.391 62.391 61.302 1.089 RESID 496 (V): CB 33.351 33.351 33.111 0.240 RESID 496 (V): H 8.244 8.244 8.672 -0.428 RESID 497 (F): N 126.640 126.640 127.573 -0.933 RESID 497 (F): HA 4.857 4.857 4.980 -0.123 RESID 497 (F): C 174.282 174.282 174.880 -0.598 RESID 497 (F): CA 57.527 57.527 56.503 1.024 RESID 497 (F): CB 42.877 42.877 42.594 0.283 RESID 497 (F): H 8.247 8.247 8.574 -0.327 RESID 498 (E): N 120.485 120.485 121.834 -1.349 RESID 498 (E): HA 4.274 4.274 3.591 0.683 RESID 498 (E): C 175.443 175.443 174.202 1.241 RESID 498 (E): CA 57.167 57.167 57.727 -0.560 RESID 498 (E): CB 29.824 29.824 29.164 0.660 RESID 498 (E): H 8.665 8.665 8.109 0.556 RESID 499 (D): N 119.698 119.698 116.505 3.193 RESID 499 (D): HA 4.706 4.706 4.742 -0.036 RESID 499 (D): CA 53.597 53.597 55.170 -1.573 RESID 499 (D): CB 42.242 42.242 40.981 1.260 RESID 499 (D): H 8.157 8.157 8.473 -0.316 RESID 500 (E): N 123.477 123.477 120.137 3.340 RESID 500 (E): HA 4.172 4.172 4.111 0.061 RESID 500 (E): C 177.182 177.182 178.258 -1.076 RESID 500 (E): CA 58.131 58.131 58.907 -0.776 RESID 500 (E): CB 29.985 29.985 29.545 0.440 RESID 500 (E): H 8.880 8.880 8.606 0.274 RESID 501 (K): N 121.327 121.327 121.085 0.242 RESID 501 (K): HA 4.785 4.785 4.027 0.758 RESID 501 (K): C 177.994 177.994 178.550 -0.556 RESID 501 (K): CA 58.206 58.206 59.132 -0.926 RESID 501 (K): CB 32.096 32.096 32.029 0.068 RESID 501 (K): H 8.424 8.424 7.972 0.452 RESID 502 (K): N 120.707 120.707 118.138 2.569 RESID 502 (K): HA 4.171 4.171 4.088 0.083 RESID 502 (K): C 177.100 177.100 178.789 -1.689 RESID 502 (K): CA 57.241 57.241 59.271 -2.030 RESID 502 (K): CB 32.595 32.595 32.176 0.419 RESID 502 (K): H 8.091 8.091 8.928 -0.837 RESID 503 (A): N 122.298 122.298 122.438 -0.140 RESID 503 (A): HA 3.924 3.924 4.129 -0.205 RESID 503 (A): C 177.986 177.986 179.673 -1.687 RESID 503 (A): CA 53.771 53.771 54.722 -0.951 RESID 503 (A): CB 18.791 18.791 18.149 0.642 RESID 503 (A): H 7.861 7.861 7.575 0.286 RESID 504 (R): N 118.387 118.387 119.315 -0.928 RESID 504 (R): HA 3.782 3.782 4.067 -0.285 RESID 504 (R): C 176.796 176.796 178.932 -2.136 RESID 504 (R): CA 57.397 57.397 59.373 -1.976 RESID 504 (R): CB 30.329 30.329 30.297 0.032 RESID 504 (R): H 8.050 8.050 8.367 -0.317 RESID 505 (Q): N 119.977 119.977 116.366 3.611 RESID 505 (Q): HA 4.729 4.729 4.127 0.602 RESID 505 (Q): C 177.193 177.193 178.335 -1.142 RESID 505 (Q): CA 57.228 57.228 57.630 -0.402 RESID 505 (Q): CB 29.115 29.115 28.267 0.848 RESID 505 (Q): H 8.094 8.094 7.816 0.278 RESID 506 (I): N 121.055 121.055 117.120 3.935 RESID 506 (I): HA 4.024 4.024 3.989 0.035 RESID 506 (I): C 177.411 177.411 177.167 0.244 RESID 506 (I): CA 62.366 62.366 62.162 0.204 RESID 506 (I): CB 37.954 37.954 38.259 -0.305 RESID 506 (I): H 8.079 8.079 7.589 0.490 RESID 507 (G): N 110.948 110.948 105.515 5.433 RESID 507 (G): C 174.601 174.601 174.695 -0.094 RESID 507 (G): CA 46.128 46.128 45.737 0.391 RESID 507 (G): H 8.412 8.412 8.127 0.285 RESID 508 (E): N 120.252 120.252 124.176 -3.924 RESID 508 (E): HA 4.229 4.229 4.398 -0.169 RESID 508 (E): C 176.867 176.867 175.822 1.045 RESID 508 (E): CA 57.458 57.458 54.054 3.404 RESID 508 (E): CB 30.096 30.096 27.960 2.136 RESID 508 (E): H 8.256 8.256 8.522 -0.266 RESID 509 (A): N 124.066 124.066 121.337 2.729 RESID 509 (A): HA 4.323 4.323 4.398 -0.075 RESID 509 (A): C 177.758 177.758 177.358 0.400 RESID 509 (A): CA 53.013 53.013 52.020 0.993 RESID 509 (A): CB 19.054 19.054 19.367 -0.313 RESID 509 (A): H 8.177 8.177 7.636 0.541 RESID 510 (R): N 119.208 119.208 119.021 0.187 RESID 510 (R): HA 4.314 4.314 4.334 -0.020 RESID 510 (R): C 175.770 175.770 175.175 0.595 RESID 510 (R): CA 56.569 56.569 55.569 1.000 RESID 510 (R): CB 30.565 30.565 29.333 1.232 RESID 510 (R): H 8.218 8.218 7.928 0.289 RESID 511 (A): N 125.888 125.888 126.678 -0.790 RESID 511 (A): C 177.589 177.589 177.715 -0.126 RESID 511 (A): CA 52.707 52.707 53.809 -1.103 RESID 511 (A): CB 19.244 19.244 19.219 0.025 RESID 511 (A): H 8.441 8.441 8.198 0.243 RESID 512 (Q): N 119.628 119.628 118.783 0.845 RESID 512 (Q): HA 4.373 4.373 4.251 0.122 RESID 512 (Q): C 175.828 175.828 175.423 0.405 RESID 512 (Q): CA 55.972 55.972 55.488 0.484 RESID 512 (Q): CB 29.605 29.605 27.420 2.185 RESID 512 (Q): H 8.376 8.376 8.175 0.201 RESID 513 (R): N 122.345 122.345 122.247 0.098 RESID 513 (R): HA 4.348 4.348 4.619 -0.271 RESID 513 (R): C 175.344 175.344 176.172 -0.828 RESID 513 (R): CA 56.302 56.302 55.581 0.721 RESID 513 (R): CB 30.748 30.748 30.529 0.220 RESID 513 (R): H 8.314 8.314 8.013 0.301 N HA C CA CB H RESID 402 (L): -0.209 0.080 -0.832 0.216 0.134 0.153 RESID 403 (L): 0.726 -0.004 0.194 -0.209 0.433 -0.148 RESID 404 (V): 0.973 0.284 1.168 -0.387 1.745 0.305 RESID 405 (S): -2.671 -0.312 1.569 1.562 -1.247 0.330 RESID 406 (E): -0.135 -0.125 0.464 0.173 0.376 -0.166 RESID 407 (M): 1.184 ----- 1.075 1.152 -0.659 0.084 RESID 408 (E): 4.763 ----- -0.398 0.912 2.046 0.674 RESID 409 (E): -0.231 -0.071 0.474 -2.180 0.110 -0.367 RESID 410 (L): 8.952 -0.170 -0.157 0.195 0.192 0.145 RESID 411 (K): -2.470 -0.269 0.620 0.345 -0.709 -0.473 RESID 412 (A): 2.225 -0.165 1.918 0.395 -0.991 0.031 RESID 413 (N): -2.645 0.494 -0.160 -2.089 0.881 -1.343 RESID 414 (P): ----- 0.130 -0.069 -0.985 0.103 ----- RESID 415 (N): -0.111 0.149 -1.167 0.367 -0.862 0.527 RESID 416 (R): 4.679 ----- 0.804 ----- ----- -0.448 RESID 417 (R): ----- ----- ----- -0.528 ----- ----- RESID 418 (A): 0.862 0.650 0.224 -0.027 1.259 -0.803 RESID 419 (V): 2.188 -0.125 0.796 -0.746 1.521 1.000 RESID 420 (G): 1.305 ----- 0.080 4.686 ----- -1.594 RESID 421 (T): -0.477 0.281 -1.261 -0.904 1.348 0.684 RESID 422 (V): -1.835 0.006 -0.141 -0.149 0.935 -0.040 RESID 423 (I): 5.581 -0.143 -0.511 0.096 -0.537 0.666 RESID 424 (E): -2.790 -0.050 -1.395 0.250 -0.424 -0.627 RESID 425 (A): 0.216 -0.023 -0.908 1.128 1.043 0.310 RESID 426 (K): -6.000 -0.069 -0.951 0.338 0.328 -0.103 RESID 427 (L): 3.829 -0.325 -0.299 0.229 -0.362 0.439 RESID 428 (D): 6.769 0.007 -0.001 0.104 1.262 -0.157 RESID 429 (K): 1.453 -0.245 0.517 2.049 0.636 0.275 RESID 430 (G): -1.928 ----- 0.184 0.559 ----- -0.084 RESID 431 (R): -1.649 0.161 0.672 -0.820 1.347 -0.491 RESID 432 (G): 5.635 ----- -0.402 0.278 ----- 0.680 RESID 433 (P): ----- 0.060 0.996 0.627 1.406 ----- RESID 434 (V): 6.431 -0.335 0.372 2.165 0.310 0.987 RESID 435 (A): -3.884 0.068 -0.845 -0.372 1.573 -0.479 RESID 436 (T): -2.362 -0.161 -0.888 -0.150 -0.687 0.478 RESID 437 (L): 5.880 -0.120 0.749 0.274 -2.160 0.526 RESID 438 (L): -0.597 -0.401 1.052 0.527 0.876 0.322 RESID 439 (V): 2.780 -0.535 0.965 1.553 -1.511 0.422 RESID 440 (Q): -0.879 0.131 -0.490 0.246 1.240 0.863 RESID 441 (A): 0.812 -0.426 -2.568 -0.870 2.647 -0.132 RESID 442 (G): 1.726 ----- -1.741 -0.595 ----- 0.529 RESID 443 (T): -6.355 0.781 -0.141 -0.131 0.386 -0.412 RESID 444 (L): 3.399 -0.090 -0.331 -0.178 2.327 0.201 RESID 445 (K): -0.059 0.161 0.636 1.019 -0.741 0.619 RESID 446 (V): -0.511 -0.553 0.247 2.912 0.628 -1.020 RESID 447 (G): 1.871 ----- 0.704 -0.308 ----- 0.094 RESID 448 (D): 0.741 -0.091 0.632 2.359 -2.491 0.521 RESID 449 (P): ----- -0.031 -0.824 -0.633 -0.037 ----- RESID 450 (I): -0.033 0.529 -0.725 0.615 1.337 -0.217 RESID 451 (V): 2.883 -0.353 0.508 1.081 -0.275 0.457 RESID 452 (V): 1.938 -0.139 -2.247 0.544 -1.127 -0.767 RESID 453 (G): -2.873 ----- 1.404 0.066 ----- -0.038 RESID 454 (T): -0.608 -0.112 0.749 -0.151 -0.780 0.796 RESID 455 (T): -0.978 0.213 0.449 -1.261 -1.210 0.430 RESID 456 (Y): -2.823 -0.254 -0.900 1.196 -1.230 0.625 RESID 457 (G): -2.523 ----- -0.311 0.281 ----- -0.356 RESID 458 (R): 2.841 -0.007 0.783 0.305 -1.577 -0.604 RESID 459 (V): -3.782 -0.831 0.502 1.361 0.552 0.039 RESID 460 (R): 1.701 -0.092 -0.317 0.420 -0.914 -0.325 RESID 461 (A): -1.687 -0.073 -0.369 0.589 -0.375 -0.831 RESID 462 (M): -4.055 0.278 0.078 1.312 1.976 0.124 RESID 463 (V): -5.656 0.195 1.222 0.582 1.775 -0.359 RESID 464 (N): -1.276 0.049 0.721 -0.292 -1.611 0.015 RESID 465 (D): -1.999 -0.035 -0.281 -0.322 -0.717 0.525 RESID 466 (S): 0.953 0.235 -0.530 -1.198 -0.291 -0.921 RESID 467 (G): 1.009 ----- 0.752 0.471 ----- 0.132 RESID 468 (R): 0.663 0.114 0.085 0.128 0.784 -0.031 RESID 469 (R): -2.550 0.085 1.421 0.947 -0.060 0.138 RESID 470 (V): -6.769 -0.000 0.488 0.148 0.523 -0.605 RESID 471 (K): 1.744 0.200 0.485 -0.776 0.856 0.162 RESID 472 (E): -2.082 0.032 -1.446 -0.043 0.996 -0.321 RESID 473 (A): 0.176 0.032 -0.400 1.581 0.912 0.246 RESID 474 (G): 3.672 ----- -1.888 1.637 ----- -0.587 RESID 475 (P): ----- -0.156 0.712 0.675 0.458 ----- RESID 476 (S): 1.158 0.126 -0.314 0.827 -0.225 -0.007 RESID 477 (M): 0.216 0.033 ----- 0.875 -0.646 0.545 RESID 478 (P): ----- 0.395 1.453 -0.387 0.294 ----- RESID 479 (V): 0.774 -0.010 -0.258 -0.174 -0.105 0.187 RESID 480 (E): 3.384 -0.305 1.471 1.023 -1.050 0.120 RESID 481 (I): -1.905 0.396 0.578 -0.419 1.162 0.663 RESID 482 (T): 0.007 -0.083 0.533 -1.006 -0.934 -0.205 RESID 483 (G): -2.915 ----- 1.610 -0.709 ----- 0.174 RESID 484 (L): -1.895 0.314 0.836 -0.446 0.546 -0.622 RESID 485 (H): 2.557 -0.038 0.032 1.875 -0.338 0.529 RESID 486 (D): -1.439 0.241 -1.381 -1.637 0.631 -0.384 RESID 487 (V): -1.729 -0.522 1.338 3.027 0.096 0.453 RESID 488 (P): ----- 0.164 -2.904 0.144 -0.370 ----- RESID 489 (Q): -0.957 -0.051 0.381 -0.231 -1.065 0.320 RESID 490 (A): 0.724 -0.620 0.476 0.729 -0.685 0.045 RESID 491 (G): -1.623 ----- 0.682 0.142 ----- 0.130 RESID 492 (D): -0.533 -0.154 0.474 0.872 -0.358 0.472 RESID 493 (R): 1.310 -0.263 0.641 -0.136 0.293 0.265 RESID 494 (F): -0.041 0.649 -0.208 -0.128 2.564 -0.089 RESID 495 (M): -3.088 0.196 0.257 0.673 1.511 -0.384 RESID 496 (V): -4.189 0.421 1.684 1.089 0.240 -0.428 RESID 497 (F): -0.933 -0.123 -0.598 1.024 0.283 -0.327 RESID 498 (E): -1.349 0.683 1.241 -0.560 0.660 0.556 RESID 499 (D): 3.193 -0.036 ----- -1.573 1.260 -0.316 RESID 500 (E): 3.340 0.061 -1.076 -0.776 0.440 0.274 RESID 501 (K): 0.242 0.758 -0.556 -0.926 0.068 0.452 RESID 502 (K): 2.569 0.083 -1.689 -2.030 0.419 -0.837 RESID 503 (A): -0.140 -0.205 -1.687 -0.951 0.642 0.286 RESID 504 (R): -0.928 -0.285 -2.136 -1.976 0.032 -0.317 RESID 505 (Q): 3.611 0.602 -1.142 -0.402 0.848 0.278 RESID 506 (I): 3.935 0.035 0.244 0.204 -0.305 0.490 RESID 507 (G): 5.433 ----- -0.094 0.391 ----- 0.285 RESID 508 (E): -3.924 -0.169 1.045 3.404 2.136 -0.266 RESID 509 (A): 2.729 -0.075 0.400 0.993 -0.313 0.541 RESID 510 (R): 0.187 -0.020 0.595 1.000 1.232 0.289 RESID 511 (A): -0.790 ----- -0.126 -1.103 0.025 0.243 RESID 512 (Q): 0.845 0.122 0.405 0.484 2.185 0.201 RESID 513 (R): 0.098 -0.271 -0.828 0.721 0.220 0.301 DATA CS_STAT_INFO N RMS: 2.905 ppm Count: 105 Average Difference: -0.219 +/- 2.911 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 120 Average Difference: -0.042 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 110 Average Difference: 0.006 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 112 Average Difference: -0.250 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 99 Average Difference: -0.259 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 105 Average Difference: -0.044 +/- 0.497 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.461 -0.562 RESID 401 (I): C 171.766 171.766 174.487 -2.721 RESID 401 (I): CA 60.690 60.690 59.849 0.841 RESID 401 (I): CB 38.966 38.966 40.427 -1.461 RESID 402 (L): N 126.710 126.710 120.672 6.038 RESID 402 (L): HA 4.481 4.481 4.599 -0.118 RESID 402 (L): C 176.274 176.274 176.060 0.214 RESID 402 (L): CA 55.116 55.116 54.489 0.627 RESID 402 (L): CB 42.739 42.739 42.595 0.144 RESID 402 (L): H 8.534 8.534 8.317 0.217 RESID 403 (L): N 125.297 125.297 120.859 4.438 RESID 403 (L): HA 4.416 4.416 4.565 -0.149 RESID 403 (L): C 177.291 177.291 178.682 -1.391 RESID 403 (L): CA 55.240 55.240 54.049 1.191 RESID 403 (L): CB 42.533 42.533 42.310 0.223 RESID 403 (L): H 8.549 8.549 7.947 0.602 RESID 404 (V): N 121.507 121.507 117.860 3.647 RESID 404 (V): HA 4.133 4.133 4.150 -0.017 RESID 404 (V): C 176.497 176.497 175.025 1.472 RESID 404 (V): CA 62.923 62.923 62.151 0.772 RESID 404 (V): CB 32.845 32.845 29.315 3.530 RESID 404 (V): H 8.245 8.245 8.293 -0.048 RESID 405 (S): N 118.255 118.255 116.383 1.872 RESID 405 (S): HA 4.461 4.461 4.134 0.327 RESID 405 (S): C 175.239 175.239 173.653 1.586 RESID 405 (S): CA 58.912 58.912 58.973 -0.061 RESID 405 (S): CB 63.797 63.797 62.881 0.916 RESID 405 (S): H 8.364 8.364 8.027 0.337 RESID 406 (E): N 122.679 122.679 122.345 0.334 RESID 406 (E): HA 4.337 4.337 4.539 -0.202 RESID 406 (E): C 176.278 176.278 176.675 -0.397 RESID 406 (E): CA 56.211 56.211 55.763 0.448 RESID 406 (E): CB 30.577 30.577 30.581 -0.004 RESID 406 (E): H 8.373 8.373 8.342 0.031 RESID 407 (M): N 122.781 122.781 122.669 0.112 RESID 407 (M): C 176.304 176.304 176.204 0.100 RESID 407 (M): CA 56.496 56.496 55.731 0.765 RESID 407 (M): CB 32.794 32.794 32.748 0.046 RESID 407 (M): H 8.413 8.413 8.519 -0.106 RESID 408 (E): N 123.670 123.670 125.009 -1.339 RESID 408 (E): C 175.311 175.311 175.577 -0.266 RESID 408 (E): CA 56.228 56.228 56.222 0.006 RESID 408 (E): CB 33.082 33.082 30.965 2.117 RESID 408 (E): H 8.323 8.323 8.597 -0.274 RESID 409 (E): N 122.724 122.724 123.658 -0.934 RESID 409 (E): HA 4.155 4.155 4.518 -0.363 RESID 409 (E): C 177.262 177.262 174.992 2.270 RESID 409 (E): CA 56.593 56.593 55.623 0.970 RESID 409 (E): CB 30.282 30.282 31.301 -1.019 RESID 409 (E): H 8.471 8.471 8.553 -0.082 RESID 410 (L): N 121.404 121.404 122.505 -1.101 RESID 410 (L): HA 4.249 4.249 4.613 -0.364 RESID 410 (L): C 177.925 177.925 177.299 0.626 RESID 410 (L): CA 56.119 56.119 54.975 1.144 RESID 410 (L): CB 42.249 42.249 42.725 -0.476 RESID 410 (L): H 8.100 8.100 8.335 -0.235 RESID 411 (K): N 119.826 119.826 120.433 -0.607 RESID 411 (K): HA 4.227 4.227 4.509 -0.282 RESID 411 (K): C 176.632 176.632 176.211 0.421 RESID 411 (K): CA 56.971 56.971 55.384 1.587 RESID 411 (K): CB 32.728 32.728 33.112 -0.384 RESID 411 (K): H 7.962 7.962 8.207 -0.245 RESID 412 (A): N 122.563 122.563 119.921 2.642 RESID 412 (A): HA 4.310 4.310 4.023 0.287 RESID 412 (A): C 177.179 177.179 175.598 1.581 RESID 412 (A): CA 52.622 52.622 53.726 -1.104 RESID 412 (A): CB 19.242 19.242 18.127 1.115 RESID 412 (A): H 7.977 7.977 8.273 -0.296 RESID 413 (N): N 118.010 118.010 115.893 2.117 RESID 413 (N): HA 4.977 4.977 4.926 0.051 RESID 413 (N): C 173.661 173.661 173.215 0.446 RESID 413 (N): CA 51.441 51.441 51.985 -0.544 RESID 413 (N): CB 39.319 39.319 39.914 -0.595 RESID 413 (N): H 8.158 8.158 8.073 0.085 RESID 414 (P): HA 4.463 4.463 4.355 0.108 RESID 414 (P): C 177.000 177.000 176.649 0.351 RESID 414 (P): CA 63.826 63.826 63.892 -0.066 RESID 414 (P): CB 32.296 32.296 32.001 0.295 RESID 415 (N): N 117.466 117.466 119.053 -1.587 RESID 415 (N): HA 4.766 4.766 4.954 -0.188 RESID 415 (N): C 174.947 174.947 174.867 0.080 RESID 415 (N): CA 53.594 53.594 52.497 1.097 RESID 415 (N): CB 38.968 38.968 40.360 -1.392 RESID 415 (N): H 8.493 8.493 8.571 -0.078 RESID 416 (R): N 121.674 121.674 120.835 0.839 RESID 416 (R): C 176.283 176.283 177.181 -0.898 RESID 416 (R): H 8.380 8.380 8.635 -0.255 RESID 417 (R): CA 56.858 56.858 56.357 0.501 RESID 418 (A): N 121.563 121.563 121.581 -0.018 RESID 418 (A): HA 5.141 5.141 4.504 0.637 RESID 418 (A): C 176.129 176.129 175.987 0.142 RESID 418 (A): CA 52.411 52.411 51.401 1.010 RESID 418 (A): CB 20.792 20.792 21.088 -0.296 RESID 418 (A): H 7.802 7.802 8.114 -0.312 RESID 419 (V): N 112.963 112.963 113.092 -0.129 RESID 419 (V): HA 4.578 4.578 4.355 0.223 RESID 419 (V): C 174.798 174.798 173.754 1.044 RESID 419 (V): CA 59.040 59.040 60.026 -0.986 RESID 419 (V): CB 36.746 36.746 34.284 2.462 RESID 419 (V): H 8.094 8.094 7.062 1.032 RESID 420 (G): N 108.327 108.327 106.720 1.607 RESID 420 (G): C 172.607 172.607 173.159 -0.552 RESID 420 (G): CA 47.293 47.293 42.927 4.366 RESID 420 (G): H 6.735 6.735 8.551 -1.816 RESID 421 (T): N 115.084 115.084 115.905 -0.821 RESID 421 (T): HA 5.538 5.538 5.334 0.204 RESID 421 (T): C 173.094 173.094 174.231 -1.137 RESID 421 (T): CA 60.284 60.284 61.355 -1.071 RESID 421 (T): CB 72.626 72.626 71.905 0.721 RESID 421 (T): H 8.493 8.493 8.155 0.338 RESID 422 (V): N 123.561 123.561 125.363 -1.802 RESID 422 (V): HA 4.289 4.289 4.052 0.237 RESID 422 (V): C 176.668 176.668 176.672 -0.004 RESID 422 (V): CA 62.373 62.373 62.839 -0.466 RESID 422 (V): CB 32.604 32.604 32.026 0.578 RESID 422 (V): H 8.909 8.909 8.914 -0.005 RESID 423 (I): N 129.529 129.529 124.023 5.506 RESID 423 (I): HA 4.191 4.191 4.302 -0.111 RESID 423 (I): C 175.489 175.489 176.146 -0.657 RESID 423 (I): CA 62.701 62.701 62.395 0.306 RESID 423 (I): CB 38.543 38.543 38.949 -0.406 RESID 423 (I): H 9.484 9.484 8.866 0.618 RESID 424 (E): N 115.134 115.134 119.271 -4.137 RESID 424 (E): HA 4.577 4.577 4.586 -0.009 RESID 424 (E): C 172.808 172.808 174.332 -1.524 RESID 424 (E): CA 55.145 55.145 54.596 0.549 RESID 424 (E): CB 32.739 32.739 32.959 -0.220 RESID 424 (E): H 7.507 7.507 8.063 -0.556 RESID 425 (A): N 123.872 123.872 122.190 1.682 RESID 425 (A): HA 5.054 5.054 4.451 0.603 RESID 425 (A): C 174.981 174.981 175.941 -0.960 RESID 425 (A): CA 52.580 52.580 51.351 1.229 RESID 425 (A): CB 23.205 23.205 21.524 1.681 RESID 425 (A): H 8.786 8.786 8.381 0.405 RESID 426 (K): N 116.507 116.507 124.788 -8.281 RESID 426 (K): HA 4.642 4.642 4.736 -0.094 RESID 426 (K): C 172.964 172.964 174.387 -1.423 RESID 426 (K): CA 55.610 55.610 55.223 0.387 RESID 426 (K): CB 35.341 35.341 36.382 -1.041 RESID 426 (K): H 8.811 8.811 8.494 0.317 RESID 427 (L): N 121.403 121.403 121.315 0.088 RESID 427 (L): HA 4.336 4.336 4.613 -0.277 RESID 427 (L): C 175.174 175.174 175.560 -0.386 RESID 427 (L): CA 54.409 54.409 54.304 0.104 RESID 427 (L): CB 42.304 42.304 43.056 -0.752 RESID 427 (L): H 8.679 8.679 8.479 0.200 RESID 428 (D): N 129.184 129.184 122.743 6.441 RESID 428 (D): HA 4.869 4.869 4.844 0.025 RESID 428 (D): C 176.706 176.706 176.644 0.062 RESID 428 (D): CA 53.081 53.081 52.975 0.106 RESID 428 (D): CB 44.915 44.915 43.862 1.053 RESID 428 (D): H 7.866 7.866 8.265 -0.399 RESID 429 (K): N 128.220 128.220 126.202 2.018 RESID 429 (K): HA 3.934 3.934 4.145 -0.211 RESID 429 (K): C 177.139 177.139 176.626 0.513 RESID 429 (K): CA 59.722 59.722 57.766 1.956 RESID 429 (K): CB 32.136 32.136 31.803 0.333 RESID 429 (K): H 9.075 9.075 8.804 0.271 RESID 430 (G): N 106.130 106.130 107.985 -1.855 RESID 430 (G): C 175.537 175.537 175.517 0.020 RESID 430 (G): CA 45.719 45.719 45.159 0.560 RESID 430 (G): H 8.404 8.404 8.739 -0.335 RESID 431 (R): N 118.497 118.497 120.531 -2.034 RESID 431 (R): HA 4.473 4.473 4.198 0.275 RESID 431 (R): C 176.815 176.815 176.658 0.157 RESID 431 (R): CA 56.791 56.791 57.266 -0.475 RESID 431 (R): CB 32.896 32.896 31.103 1.793 RESID 431 (R): H 8.565 8.565 9.126 -0.561 RESID 432 (G): N 110.434 110.434 106.343 4.091 RESID 432 (G): C 171.330 171.330 171.927 -0.597 RESID 432 (G): CA 44.341 44.341 44.222 0.119 RESID 432 (G): H 8.430 8.430 7.565 0.865 RESID 433 (P): HA 4.473 4.473 4.429 0.044 RESID 433 (P): C 176.837 176.837 175.648 1.189 RESID 433 (P): CA 64.075 64.075 63.522 0.553 RESID 433 (P): CB 32.588 32.588 31.030 1.558 RESID 434 (V): N 125.536 125.536 119.278 6.258 RESID 434 (V): HA 4.847 4.847 5.368 -0.521 RESID 434 (V): C 174.210 174.210 173.981 0.229 RESID 434 (V): CA 60.942 60.942 58.534 2.408 RESID 434 (V): CB 35.629 35.629 35.867 -0.238 RESID 434 (V): H 9.393 9.393 8.147 1.246 RESID 435 (A): N 122.274 122.274 124.088 -1.814 RESID 435 (A): HA 5.141 5.141 4.819 0.322 RESID 435 (A): C 175.185 175.185 176.116 -0.931 RESID 435 (A): CA 50.583 50.583 51.352 -0.769 RESID 435 (A): CB 23.358 23.358 21.808 1.550 RESID 435 (A): H 7.862 7.862 8.147 -0.285 RESID 436 (T): N 120.389 120.389 123.020 -2.631 RESID 436 (T): HA 5.075 5.075 4.831 0.244 RESID 436 (T): C 173.384 173.384 174.179 -0.795 RESID 436 (T): CA 62.266 62.266 63.036 -0.770 RESID 436 (T): CB 68.601 68.601 69.039 -0.438 RESID 436 (T): H 9.300 9.300 8.623 0.677 RESID 437 (L): N 129.246 129.246 124.214 5.032 RESID 437 (L): HA 4.963 4.963 4.948 0.015 RESID 437 (L): C 174.427 174.427 174.209 0.218 RESID 437 (L): CA 53.254 53.254 52.965 0.289 RESID 437 (L): CB 43.704 43.704 44.725 -1.021 RESID 437 (L): H 9.741 9.741 9.154 0.587 RESID 438 (L): N 121.565 121.565 121.584 -0.019 RESID 438 (L): HA 4.498 4.498 5.138 -0.640 RESID 438 (L): C 176.449 176.449 175.115 1.334 RESID 438 (L): CA 53.668 53.668 53.185 0.483 RESID 438 (L): CB 44.206 44.206 44.189 0.017 RESID 438 (L): H 9.071 9.071 8.900 0.171 RESID 439 (V): N 129.389 129.389 126.991 2.398 RESID 439 (V): HA 3.884 3.884 4.373 -0.489 RESID 439 (V): C 176.014 176.014 174.975 1.039 RESID 439 (V): CA 64.536 64.536 62.243 2.293 RESID 439 (V): CB 31.478 31.478 33.442 -1.964 RESID 439 (V): H 8.876 8.876 8.241 0.635 RESID 440 (Q): N 127.140 127.140 128.367 -1.227 RESID 440 (Q): HA 4.563 4.563 4.455 0.108 RESID 440 (Q): C 175.808 175.808 175.917 -0.109 RESID 440 (Q): CA 56.943 56.943 56.616 0.327 RESID 440 (Q): CB 30.785 30.785 29.539 1.246 RESID 440 (Q): H 9.668 9.668 8.609 1.059 RESID 441 (A): N 121.269 121.269 120.242 1.027 RESID 441 (A): HA 4.457 4.457 4.370 0.087 RESID 441 (A): C 175.327 175.327 177.426 -2.099 RESID 441 (A): CA 52.156 52.156 52.324 -0.168 RESID 441 (A): CB 22.033 22.033 18.877 3.156 RESID 441 (A): H 7.953 7.953 7.868 0.085 RESID 442 (G): N 107.036 107.036 106.764 0.272 RESID 442 (G): C 171.699 171.699 172.840 -1.141 RESID 442 (G): CA 44.880 44.880 44.918 -0.038 RESID 442 (G): H 8.432 8.432 7.733 0.699 RESID 443 (T): N 110.749 110.749 118.000 -7.251 RESID 443 (T): HA 5.415 5.415 4.856 0.559 RESID 443 (T): C 173.088 173.088 173.005 0.083 RESID 443 (T): CA 61.276 61.276 61.908 -0.632 RESID 443 (T): CB 72.206 72.206 71.223 0.983 RESID 443 (T): H 7.749 7.749 7.845 -0.096 RESID 444 (L): N 130.790 130.790 124.737 6.053 RESID 444 (L): HA 4.547 4.547 4.778 -0.231 RESID 444 (L): C 174.350 174.350 174.417 -0.067 RESID 444 (L): CA 53.849 53.849 53.808 0.041 RESID 444 (L): CB 46.043 46.043 44.277 1.766 RESID 444 (L): H 9.181 9.181 9.215 -0.034 RESID 445 (K): N 125.446 125.446 126.157 -0.711 RESID 445 (K): HA 5.111 5.111 5.009 0.102 RESID 445 (K): C 176.354 176.354 175.903 0.451 RESID 445 (K): CA 55.145 55.145 54.120 1.025 RESID 445 (K): CB 35.861 35.861 36.305 -0.444 RESID 445 (K): H 9.093 9.093 8.496 0.597 RESID 446 (V): N 119.855 119.855 121.624 -1.769 RESID 446 (V): HA 3.399 3.399 3.969 -0.570 RESID 446 (V): C 176.855 176.855 176.143 0.712 RESID 446 (V): CA 65.721 65.721 63.236 2.485 RESID 446 (V): CB 31.829 31.829 30.213 1.616 RESID 446 (V): H 7.610 7.610 8.531 -0.921 RESID 447 (G): N 116.956 116.956 116.313 0.643 RESID 447 (G): C 174.492 174.492 174.014 0.478 RESID 447 (G): CA 44.692 44.692 44.836 -0.144 RESID 447 (G): H 9.215 9.215 9.123 0.092 RESID 448 (D): N 123.061 123.061 123.364 -0.303 RESID 448 (D): HA 4.990 4.990 5.149 -0.159 RESID 448 (D): C 174.800 174.800 174.288 0.512 RESID 448 (D): CA 53.729 53.729 52.538 1.191 RESID 448 (D): CB 40.529 40.529 41.953 -1.423 RESID 448 (D): H 8.114 8.114 7.764 0.350 RESID 449 (P): HA 5.053 5.053 5.382 -0.329 RESID 449 (P): C 175.965 175.965 176.582 -0.617 RESID 449 (P): CA 62.189 62.189 62.881 -0.692 RESID 449 (P): CB 31.562 31.562 32.520 -0.958 RESID 450 (I): N 119.436 119.436 116.168 3.268 RESID 450 (I): HA 5.297 5.297 5.130 0.167 RESID 450 (I): C 173.654 173.654 174.247 -0.593 RESID 450 (I): CA 59.550 59.550 59.191 0.360 RESID 450 (I): CB 43.329 43.329 42.938 0.391 RESID 450 (I): H 8.655 8.655 9.162 -0.507 RESID 451 (V): N 124.081 124.081 121.834 2.247 RESID 451 (V): HA 4.667 4.667 4.883 -0.216 RESID 451 (V): C 175.310 175.310 174.655 0.655 RESID 451 (V): CA 61.888 61.888 60.932 0.956 RESID 451 (V): CB 34.196 34.196 33.201 0.995 RESID 451 (V): H 8.634 8.634 8.456 0.178 RESID 452 (V): N 124.711 124.711 127.130 -2.419 RESID 452 (V): HA 4.892 4.892 4.570 0.322 RESID 452 (V): C 174.357 174.357 176.487 -2.130 RESID 452 (V): CA 59.552 59.552 60.578 -1.026 RESID 452 (V): CB 33.000 33.000 32.400 0.600 RESID 452 (V): H 8.188 8.188 9.076 -0.888 RESID 453 (G): N 115.346 115.346 119.572 -4.226 RESID 453 (G): C 175.882 175.882 174.555 1.327 RESID 453 (G): CA 47.190 47.190 46.949 0.241 RESID 453 (G): H 8.624 8.624 8.747 -0.123 RESID 454 (T): N 118.350 118.350 119.405 -1.055 RESID 454 (T): HA 4.542 4.542 4.613 -0.071 RESID 454 (T): C 174.449 174.449 173.983 0.466 RESID 454 (T): CA 61.494 61.494 61.697 -0.203 RESID 454 (T): CB 69.003 69.003 69.879 -0.876 RESID 454 (T): H 9.178 9.178 8.367 0.811 RESID 455 (T): N 118.515 118.515 119.447 -0.932 RESID 455 (T): HA 5.069 5.069 4.774 0.295 RESID 455 (T): C 172.905 172.905 172.559 0.346 RESID 455 (T): CA 60.249 60.249 61.759 -1.510 RESID 455 (T): CB 70.321 70.321 71.087 -0.766 RESID 455 (T): H 8.861 8.861 8.015 0.846 RESID 456 (Y): N 118.020 118.020 122.056 -4.036 RESID 456 (Y): HA 5.469 5.469 5.639 -0.170 RESID 456 (Y): C 173.540 173.540 174.470 -0.930 RESID 456 (Y): CA 56.060 56.060 55.157 0.903 RESID 456 (Y): CB 40.429 40.429 42.127 -1.698 RESID 456 (Y): H 8.963 8.963 8.420 0.543 RESID 457 (G): N 105.066 105.066 108.513 -3.447 RESID 457 (G): C 171.432 171.432 171.707 -0.275 RESID 457 (G): CA 45.962 45.962 45.743 0.219 RESID 457 (G): H 8.628 8.628 8.924 -0.296 RESID 458 (R): N 122.757 122.757 120.112 2.645 RESID 458 (R): HA 5.177 5.177 5.206 -0.029 RESID 458 (R): C 175.536 175.536 174.874 0.662 RESID 458 (R): CA 54.985 54.985 54.638 0.347 RESID 458 (R): CB 32.991 32.991 34.229 -1.238 RESID 458 (R): H 7.718 7.718 8.022 -0.304 RESID 459 (V): N 122.971 122.971 126.311 -3.340 RESID 459 (V): HA 3.794 3.794 4.600 -0.806 RESID 459 (V): C 177.039 177.039 176.414 0.625 RESID 459 (V): CA 64.846 64.846 63.375 1.471 RESID 459 (V): CB 31.687 31.687 31.309 0.378 RESID 459 (V): H 8.537 8.537 8.746 -0.209 RESID 460 (R): N 132.495 132.495 130.328 2.167 RESID 460 (R): HA 4.406 4.406 4.481 -0.075 RESID 460 (R): C 175.346 175.346 175.458 -0.112 RESID 460 (R): CA 57.357 57.357 56.938 0.419 RESID 460 (R): CB 30.860 30.860 31.950 -1.090 RESID 460 (R): H 8.795 8.795 9.124 -0.329 RESID 461 (A): N 119.625 119.625 119.703 -0.078 RESID 461 (A): HA 4.442 4.442 4.602 -0.160 RESID 461 (A): C 174.955 174.955 175.124 -0.169 RESID 461 (A): CA 51.575 51.575 50.829 0.746 RESID 461 (A): CB 21.596 21.596 22.217 -0.621 RESID 461 (A): H 7.486 7.486 8.063 -0.577 RESID 462 (M): N 118.846 118.846 120.845 -1.999 RESID 462 (M): HA 5.278 5.278 5.097 0.181 RESID 462 (M): C 174.393 174.393 174.255 0.138 RESID 462 (M): CA 55.208 55.208 54.108 1.100 RESID 462 (M): CB 37.847 37.847 35.763 2.084 RESID 462 (M): H 8.608 8.608 8.566 0.042 RESID 463 (V): N 121.950 121.950 127.875 -5.925 RESID 463 (V): HA 4.975 4.975 5.020 -0.045 RESID 463 (V): C 175.852 175.852 174.394 1.458 RESID 463 (V): CA 60.262 60.262 60.347 -0.085 RESID 463 (V): CB 35.492 35.492 34.646 0.846 RESID 463 (V): H 8.768 8.768 8.672 0.096 RESID 464 (N): N 123.438 123.438 124.995 -1.557 RESID 464 (N): HA 5.032 5.032 5.229 -0.197 RESID 464 (N): C 176.659 176.659 176.727 -0.068 RESID 464 (N): CA 51.436 51.436 51.735 -0.299 RESID 464 (N): CB 39.095 39.095 40.336 -1.241 RESID 464 (N): H 8.765 8.765 8.651 0.114 RESID 465 (D): N 117.873 117.873 117.895 -0.022 RESID 465 (D): HA 4.395 4.395 4.443 -0.048 RESID 465 (D): C 177.198 177.198 176.921 0.277 RESID 465 (D): CA 56.335 56.335 56.717 -0.382 RESID 465 (D): CB 39.901 39.901 40.052 -0.151 RESID 465 (D): H 9.043 9.043 8.378 0.665 RESID 466 (S): N 114.151 114.151 115.476 -1.325 RESID 466 (S): HA 4.703 4.703 4.386 0.317 RESID 466 (S): C 174.942 174.942 175.194 -0.252 RESID 466 (S): CA 58.281 58.281 58.280 0.001 RESID 466 (S): CB 63.943 63.943 64.240 -0.298 RESID 466 (S): H 7.811 7.811 8.604 -0.793 RESID 467 (G): N 109.342 109.342 109.930 -0.588 RESID 467 (G): C 174.075 174.075 173.445 0.630 RESID 467 (G): CA 45.700 45.700 45.315 0.385 RESID 467 (G): H 8.317 8.317 7.781 0.536 RESID 468 (R): N 120.971 120.971 119.169 1.802 RESID 468 (R): HA 4.461 4.461 4.502 -0.041 RESID 468 (R): C 175.624 175.624 175.274 0.350 RESID 468 (R): CA 55.003 55.003 54.523 0.479 RESID 468 (R): CB 31.231 31.231 32.506 -1.275 RESID 468 (R): H 7.861 7.861 7.703 0.158 RESID 469 (R): N 123.800 123.800 127.177 -3.377 RESID 469 (R): HA 4.861 4.861 4.952 -0.091 RESID 469 (R): C 177.027 177.027 175.705 1.322 RESID 469 (R): CA 56.566 56.566 55.983 0.583 RESID 469 (R): CB 30.274 30.274 30.253 0.021 RESID 469 (R): H 8.631 8.631 8.639 -0.008 RESID 470 (V): N 117.176 117.176 123.510 -6.334 RESID 470 (V): HA 4.772 4.772 4.703 0.069 RESID 470 (V): C 175.117 175.117 174.340 0.777 RESID 470 (V): CA 59.521 59.521 59.401 0.120 RESID 470 (V): CB 35.763 35.763 34.863 0.900 RESID 470 (V): H 8.283 8.283 8.823 -0.540 RESID 471 (K): N 118.230 118.230 119.460 -1.230 RESID 471 (K): HA 4.541 4.541 4.344 0.197 RESID 471 (K): C 176.123 176.123 175.659 0.464 RESID 471 (K): CA 56.730 56.730 57.837 -1.107 RESID 471 (K): CB 34.015 34.015 33.528 0.487 RESID 471 (K): H 8.757 8.757 8.589 0.168 RESID 472 (E): N 115.807 115.807 117.130 -1.323 RESID 472 (E): HA 5.285 5.285 5.115 0.170 RESID 472 (E): C 173.673 173.673 174.480 -0.807 RESID 472 (E): CA 54.554 54.554 55.238 -0.684 RESID 472 (E): CB 33.394 33.394 32.843 0.551 RESID 472 (E): H 7.447 7.447 7.738 -0.291 RESID 473 (A): N 123.402 123.402 126.626 -3.224 RESID 473 (A): HA 4.752 4.752 4.789 -0.037 RESID 473 (A): C 175.198 175.198 175.378 -0.180 RESID 473 (A): CA 52.284 52.284 50.832 1.452 RESID 473 (A): CB 23.482 23.482 23.165 0.317 RESID 473 (A): H 9.133 9.133 8.934 0.199 RESID 474 (G): N 111.104 111.104 107.862 3.242 RESID 474 (G): C 170.713 170.713 172.336 -1.623 RESID 474 (G): CA 43.689 43.689 42.122 1.567 RESID 474 (G): H 7.946 7.946 8.610 -0.664 RESID 475 (P): HA 4.311 4.311 4.474 -0.163 RESID 475 (P): C 177.714 177.714 176.884 0.830 RESID 475 (P): CA 63.737 63.737 63.054 0.683 RESID 475 (P): CB 32.731 32.731 32.258 0.473 RESID 476 (S): N 112.937 112.937 111.763 1.174 RESID 476 (S): HA 4.112 4.112 3.971 0.141 RESID 476 (S): C 173.248 173.248 173.602 -0.354 RESID 476 (S): CA 60.499 60.499 59.720 0.779 RESID 476 (S): CB 62.436 62.436 62.696 -0.260 RESID 476 (S): H 8.696 8.696 8.942 -0.246 RESID 477 (M): N 121.086 121.086 120.732 0.354 RESID 477 (M): HA 4.998 4.998 5.002 -0.004 RESID 477 (M): CA 53.511 53.511 52.951 0.560 RESID 477 (M): CB 34.476 34.476 35.188 -0.712 RESID 477 (M): H 8.033 8.033 7.462 0.571 RESID 478 (P): HA 5.390 5.390 5.506 -0.116 RESID 478 (P): C 177.707 177.707 175.876 1.831 RESID 478 (P): CA 62.194 62.194 62.142 0.052 RESID 478 (P): CB 31.662 31.662 31.616 0.046 RESID 479 (V): N 116.453 116.453 118.308 -1.855 RESID 479 (V): HA 4.948 4.948 4.849 0.099 RESID 479 (V): C 173.456 173.456 174.185 -0.729 RESID 479 (V): CA 58.807 58.807 59.722 -0.916 RESID 479 (V): CB 36.283 36.283 35.883 0.400 RESID 479 (V): H 8.824 8.824 8.883 -0.059 RESID 480 (E): N 124.770 124.770 122.772 1.998 RESID 480 (E): HA 5.167 5.167 5.274 -0.107 RESID 480 (E): C 177.424 177.424 176.709 0.715 RESID 480 (E): CA 55.139 55.139 55.034 0.105 RESID 480 (E): CB 31.745 31.745 31.091 0.654 RESID 480 (E): H 9.124 9.124 8.998 0.126 RESID 481 (I): N 120.936 120.936 120.625 0.311 RESID 481 (I): HA 5.706 5.706 5.185 0.521 RESID 481 (I): C 175.572 175.572 175.252 0.320 RESID 481 (I): CA 58.807 58.807 59.220 -0.413 RESID 481 (I): CB 42.002 42.002 40.691 1.311 RESID 481 (I): H 9.392 9.392 8.580 0.812 RESID 482 (T): N 110.801 110.801 110.799 0.002 RESID 482 (T): HA 4.879 4.879 4.976 -0.097 RESID 482 (T): C 175.338 175.338 174.970 0.368 RESID 482 (T): CA 59.659 59.659 60.570 -0.911 RESID 482 (T): CB 71.259 71.259 72.142 -0.883 RESID 482 (T): H 7.750 7.750 8.063 -0.313 RESID 483 (G): N 107.028 107.028 109.490 -2.462 RESID 483 (G): C 175.915 175.915 173.930 1.985 RESID 483 (G): CA 44.838 44.838 45.708 -0.869 RESID 483 (G): H 9.118 9.118 8.985 0.133 RESID 484 (L): N 119.085 119.085 119.837 -0.752 RESID 484 (L): HA 4.438 4.438 4.261 0.177 RESID 484 (L): C 177.210 177.210 176.579 0.631 RESID 484 (L): CA 54.843 54.843 54.643 0.200 RESID 484 (L): CB 42.905 42.905 42.455 0.450 RESID 484 (L): H 7.635 7.635 8.206 -0.571 RESID 485 (H): N 117.566 117.566 115.207 2.359 RESID 485 (H): HA 4.206 4.206 4.242 -0.036 RESID 485 (H): C 173.625 173.625 173.510 0.115 RESID 485 (H): CA 58.759 58.759 56.812 1.948 RESID 485 (H): CB 28.844 28.844 29.320 -0.476 RESID 485 (H): H 8.685 8.685 8.281 0.404 RESID 486 (D): N 115.776 115.776 116.481 -0.705 RESID 486 (D): HA 4.821 4.821 4.776 0.045 RESID 486 (D): C 172.539 172.539 174.253 -1.714 RESID 486 (D): CA 51.249 51.249 52.608 -1.359 RESID 486 (D): CB 44.172 44.172 44.017 0.155 RESID 486 (D): H 7.558 7.558 7.862 -0.304 RESID 487 (V): N 119.107 119.107 120.252 -1.145 RESID 487 (V): HA 3.923 3.923 4.465 -0.542 RESID 487 (V): C 175.504 175.504 174.347 1.157 RESID 487 (V): CA 61.101 61.101 60.185 0.916 RESID 487 (V): CB 32.566 32.566 32.363 0.203 RESID 487 (V): H 8.694 8.694 8.404 0.290 RESID 488 (P): HA 4.848 4.848 4.653 0.195 RESID 488 (P): C 172.542 172.542 175.481 -2.939 RESID 488 (P): CA 62.379 62.379 62.348 0.031 RESID 488 (P): CB 32.218 32.218 32.883 -0.665 RESID 489 (Q): N 115.692 115.692 116.237 -0.545 RESID 489 (Q): HA 4.471 4.471 4.558 -0.087 RESID 489 (Q): C 175.929 175.929 175.062 0.867 RESID 489 (Q): CA 54.200 54.200 54.355 -0.155 RESID 489 (Q): CB 31.296 31.296 30.446 0.850 RESID 489 (Q): H 8.688 8.688 8.338 0.350 RESID 490 (A): N 124.403 124.403 126.139 -1.736 RESID 490 (A): HA 3.654 3.654 4.080 -0.426 RESID 490 (A): C 178.604 178.604 178.062 0.542 RESID 490 (A): CA 53.976 53.976 53.206 0.770 RESID 490 (A): CB 17.894 17.894 18.235 -0.341 RESID 490 (A): H 8.660 8.660 8.689 -0.029 RESID 491 (G): N 112.651 112.651 114.243 -1.592 RESID 491 (G): C 174.870 174.870 173.918 0.952 RESID 491 (G): CA 44.979 44.979 44.892 0.086 RESID 491 (G): H 9.116 9.116 8.907 0.209 RESID 492 (D): N 121.686 121.686 120.856 0.830 RESID 492 (D): HA 4.602 4.602 4.741 -0.139 RESID 492 (D): C 175.548 175.548 174.990 0.558 RESID 492 (D): CA 55.636 55.636 54.202 1.434 RESID 492 (D): CB 41.879 41.879 42.921 -1.042 RESID 492 (D): H 8.171 8.171 7.904 0.267 RESID 493 (R): N 119.848 119.848 117.913 1.935 RESID 493 (R): HA 5.116 5.116 5.496 -0.380 RESID 493 (R): C 176.668 176.668 175.815 0.853 RESID 493 (R): CA 54.893 54.893 54.858 0.035 RESID 493 (R): CB 31.540 31.540 32.030 -0.490 RESID 493 (R): H 8.863 8.863 8.472 0.391 RESID 494 (F): N 119.514 119.514 118.687 0.827 RESID 494 (F): HA 6.168 6.168 5.578 0.590 RESID 494 (F): C 173.470 173.470 173.177 0.293 RESID 494 (F): CA 54.772 54.772 55.020 -0.248 RESID 494 (F): CB 45.207 45.207 43.166 2.041 RESID 494 (F): H 8.565 8.565 8.999 -0.434 RESID 495 (M): N 118.693 118.693 121.052 -2.359 RESID 495 (M): HA 5.158 5.158 4.578 0.580 RESID 495 (M): C 174.326 174.326 173.536 0.790 RESID 495 (M): CA 55.320 55.320 53.818 1.502 RESID 495 (M): CB 37.170 37.170 36.053 1.117 RESID 495 (M): H 8.951 8.951 9.025 -0.074 RESID 496 (V): N 123.902 123.902 125.760 -1.858 RESID 496 (V): HA 4.869 4.869 4.167 0.702 RESID 496 (V): C 175.617 175.617 174.445 1.172 RESID 496 (V): CA 62.391 62.391 61.257 1.134 RESID 496 (V): CB 33.351 33.351 34.204 -0.853 RESID 496 (V): H 8.244 8.244 8.245 -0.001 RESID 497 (F): N 126.640 126.640 127.934 -1.294 RESID 497 (F): HA 4.857 4.857 4.662 0.195 RESID 497 (F): C 174.282 174.282 175.151 -0.869 RESID 497 (F): CA 57.527 57.527 56.981 0.546 RESID 497 (F): CB 42.877 42.877 39.911 2.966 RESID 497 (F): H 8.247 8.247 8.049 0.198 RESID 498 (E): N 120.485 120.485 124.923 -4.438 RESID 498 (E): HA 4.274 4.274 4.431 -0.157 RESID 498 (E): C 175.443 175.443 176.836 -1.393 RESID 498 (E): CA 57.167 57.167 55.519 1.648 RESID 498 (E): CB 29.824 29.824 31.575 -1.751 RESID 498 (E): H 8.665 8.665 8.549 0.116 RESID 499 (D): N 119.698 119.698 127.645 -7.947 RESID 499 (D): HA 4.706 4.706 4.360 0.346 RESID 499 (D): CA 53.597 53.597 58.206 -4.609 RESID 499 (D): CB 42.242 42.242 41.115 1.127 RESID 499 (D): H 8.157 8.157 8.860 -0.703 RESID 500 (E): N 123.477 123.477 117.886 5.591 RESID 500 (E): HA 4.172 4.172 4.132 0.040 RESID 500 (E): C 177.182 177.182 178.647 -1.465 RESID 500 (E): CA 58.131 58.131 59.321 -1.190 RESID 500 (E): CB 29.985 29.985 29.071 0.914 RESID 500 (E): H 8.880 8.880 8.839 0.041 RESID 501 (K): N 121.327 121.327 119.753 1.574 RESID 501 (K): HA 4.785 4.785 4.136 0.649 RESID 501 (K): C 177.994 177.994 179.056 -1.062 RESID 501 (K): CA 58.206 58.206 58.672 -0.466 RESID 501 (K): CB 32.096 32.096 31.919 0.177 RESID 501 (K): H 8.424 8.424 8.073 0.351 RESID 502 (K): N 120.707 120.707 119.664 1.043 RESID 502 (K): HA 4.171 4.171 4.104 0.067 RESID 502 (K): C 177.100 177.100 178.850 -1.750 RESID 502 (K): CA 57.241 57.241 58.347 -1.107 RESID 502 (K): CB 32.595 32.595 32.152 0.443 RESID 502 (K): H 8.091 8.091 8.225 -0.134 RESID 503 (A): N 122.298 122.298 121.084 1.214 RESID 503 (A): HA 3.924 3.924 4.045 -0.121 RESID 503 (A): C 177.986 177.986 179.504 -1.518 RESID 503 (A): CA 53.771 53.771 55.261 -1.490 RESID 503 (A): CB 18.791 18.791 18.499 0.292 RESID 503 (A): H 7.861 7.861 8.547 -0.686 RESID 504 (R): N 118.387 118.387 117.953 0.434 RESID 504 (R): HA 3.782 3.782 4.205 -0.423 RESID 504 (R): C 176.796 176.796 178.203 -1.407 RESID 504 (R): CA 57.397 57.397 58.464 -1.067 RESID 504 (R): CB 30.329 30.329 30.190 0.139 RESID 504 (R): H 8.050 8.050 7.902 0.148 RESID 505 (Q): N 119.977 119.977 119.083 0.894 RESID 505 (Q): HA 4.729 4.729 4.138 0.591 RESID 505 (Q): C 177.193 177.193 177.118 0.075 RESID 505 (Q): CA 57.228 57.228 58.298 -1.070 RESID 505 (Q): CB 29.115 29.115 28.707 0.408 RESID 505 (Q): H 8.094 8.094 7.587 0.507 RESID 506 (I): N 121.055 121.055 116.500 4.555 RESID 506 (I): HA 4.024 4.024 4.046 -0.022 RESID 506 (I): C 177.411 177.411 176.499 0.912 RESID 506 (I): CA 62.366 62.366 61.143 1.223 RESID 506 (I): CB 37.954 37.954 39.107 -1.153 RESID 506 (I): H 8.079 8.079 7.483 0.596 RESID 507 (G): N 110.948 110.948 104.908 6.040 RESID 507 (G): C 174.601 174.601 174.265 0.336 RESID 507 (G): CA 46.128 46.128 44.790 1.338 RESID 507 (G): H 8.412 8.412 7.922 0.490 RESID 508 (E): N 120.252 120.252 115.354 4.898 RESID 508 (E): HA 4.229 4.229 3.733 0.496 RESID 508 (E): C 176.867 176.867 175.532 1.335 RESID 508 (E): CA 57.458 57.458 57.868 -0.410 RESID 508 (E): CB 30.096 30.096 28.837 1.259 RESID 508 (E): H 8.256 8.256 8.617 -0.361 RESID 509 (A): N 124.066 124.066 119.284 4.782 RESID 509 (A): HA 4.323 4.323 4.550 -0.227 RESID 509 (A): C 177.758 177.758 175.407 2.351 RESID 509 (A): CA 53.013 53.013 51.676 1.337 RESID 509 (A): CB 19.054 19.054 21.146 -2.092 RESID 509 (A): H 8.177 8.177 7.826 0.351 RESID 510 (R): N 119.208 119.208 119.759 -0.551 RESID 510 (R): HA 4.314 4.314 4.534 -0.220 RESID 510 (R): C 175.770 175.770 177.226 -1.456 RESID 510 (R): CA 56.569 56.569 55.033 1.536 RESID 510 (R): CB 30.565 30.565 31.341 -0.776 RESID 510 (R): H 8.218 8.218 8.336 -0.118 RESID 511 (A): N 125.888 125.888 123.631 2.257 RESID 511 (A): C 177.589 177.589 177.273 0.316 RESID 511 (A): CA 52.707 52.707 53.237 -0.530 RESID 511 (A): CB 19.244 19.244 18.857 0.387 RESID 511 (A): H 8.441 8.441 8.249 0.192 RESID 512 (Q): N 119.628 119.628 118.079 1.549 RESID 512 (Q): HA 4.373 4.373 4.185 0.188 RESID 512 (Q): C 175.828 175.828 174.491 1.337 RESID 512 (Q): CA 55.972 55.972 55.859 0.112 RESID 512 (Q): CB 29.605 29.605 28.013 1.592 RESID 512 (Q): H 8.376 8.376 8.244 0.132 RESID 513 (R): N 122.345 122.345 120.835 1.510 RESID 513 (R): HA 4.348 4.348 4.290 0.058 RESID 513 (R): C 175.344 175.344 175.717 -0.373 RESID 513 (R): CA 56.302 56.302 56.385 -0.083 RESID 513 (R): CB 30.748 30.748 30.191 0.557 RESID 513 (R): H 8.314 8.314 8.408 -0.094 N HA C CA CB H RESID 402 (L): 6.038 -0.118 0.214 0.627 0.144 0.217 RESID 403 (L): 4.438 -0.149 -1.391 1.191 0.223 0.602 RESID 404 (V): 3.647 -0.017 1.472 0.772 3.530 -0.048 RESID 405 (S): 1.872 0.327 1.586 -0.061 0.916 0.337 RESID 406 (E): 0.334 -0.202 -0.397 0.448 -0.004 0.031 RESID 407 (M): 0.112 ----- 0.100 0.765 0.046 -0.106 RESID 408 (E): -1.339 ----- -0.266 0.006 2.117 -0.274 RESID 409 (E): -0.934 -0.363 2.270 0.970 -1.019 -0.082 RESID 410 (L): -1.101 -0.364 0.626 1.144 -0.476 -0.235 RESID 411 (K): -0.607 -0.282 0.421 1.587 -0.384 -0.245 RESID 412 (A): 2.642 0.287 1.581 -1.104 1.115 -0.296 RESID 413 (N): 2.117 0.051 0.446 -0.544 -0.595 0.085 RESID 414 (P): ----- 0.108 0.351 -0.066 0.295 ----- RESID 415 (N): -1.587 -0.188 0.080 1.097 -1.392 -0.078 RESID 416 (R): 0.839 ----- -0.898 ----- ----- -0.255 RESID 417 (R): ----- ----- ----- 0.501 ----- ----- RESID 418 (A): -0.018 0.637 0.142 1.010 -0.296 -0.312 RESID 419 (V): -0.129 0.223 1.044 -0.986 2.462 1.032 RESID 420 (G): 1.607 ----- -0.552 4.366 ----- -1.816 RESID 421 (T): -0.821 0.204 -1.137 -1.071 0.721 0.338 RESID 422 (V): -1.802 0.237 -0.004 -0.466 0.578 -0.005 RESID 423 (I): 5.506 -0.111 -0.657 0.306 -0.406 0.618 RESID 424 (E): -4.137 -0.009 -1.524 0.549 -0.220 -0.556 RESID 425 (A): 1.682 0.603 -0.960 1.229 1.681 0.405 RESID 426 (K): -8.281 -0.094 -1.423 0.387 -1.041 0.317 RESID 427 (L): 0.088 -0.277 -0.386 0.104 -0.752 0.200 RESID 428 (D): 6.441 0.025 0.062 0.106 1.053 -0.399 RESID 429 (K): 2.018 -0.211 0.513 1.956 0.333 0.271 RESID 430 (G): -1.855 ----- 0.020 0.560 ----- -0.335 RESID 431 (R): -2.034 0.275 0.157 -0.475 1.793 -0.561 RESID 432 (G): 4.091 ----- -0.597 0.119 ----- 0.865 RESID 433 (P): ----- 0.044 1.189 0.553 1.558 ----- RESID 434 (V): 6.258 -0.521 0.229 2.408 -0.238 1.246 RESID 435 (A): -1.814 0.322 -0.931 -0.769 1.550 -0.285 RESID 436 (T): -2.631 0.244 -0.795 -0.770 -0.438 0.677 RESID 437 (L): 5.032 0.015 0.218 0.289 -1.021 0.587 RESID 438 (L): -0.019 -0.640 1.334 0.483 0.017 0.171 RESID 439 (V): 2.398 -0.489 1.039 2.293 -1.964 0.635 RESID 440 (Q): -1.227 0.108 -0.109 0.327 1.246 1.059 RESID 441 (A): 1.027 0.087 -2.099 -0.168 3.156 0.085 RESID 442 (G): 0.272 ----- -1.141 -0.038 ----- 0.699 RESID 443 (T): -7.251 0.559 0.083 -0.632 0.983 -0.096 RESID 444 (L): 6.053 -0.231 -0.067 0.041 1.766 -0.034 RESID 445 (K): -0.711 0.102 0.451 1.025 -0.444 0.597 RESID 446 (V): -1.769 -0.570 0.712 2.485 1.616 -0.921 RESID 447 (G): 0.643 ----- 0.478 -0.144 ----- 0.092 RESID 448 (D): -0.303 -0.159 0.512 1.191 -1.423 0.350 RESID 449 (P): ----- -0.329 -0.617 -0.692 -0.958 ----- RESID 450 (I): 3.268 0.167 -0.593 0.360 0.391 -0.507 RESID 451 (V): 2.247 -0.216 0.655 0.956 0.995 0.178 RESID 452 (V): -2.419 0.322 -2.130 -1.026 0.600 -0.888 RESID 453 (G): -4.226 ----- 1.327 0.241 ----- -0.123 RESID 454 (T): -1.055 -0.071 0.466 -0.203 -0.876 0.811 RESID 455 (T): -0.932 0.295 0.346 -1.510 -0.766 0.846 RESID 456 (Y): -4.036 -0.170 -0.930 0.903 -1.698 0.543 RESID 457 (G): -3.447 ----- -0.275 0.219 ----- -0.296 RESID 458 (R): 2.645 -0.029 0.662 0.347 -1.238 -0.304 RESID 459 (V): -3.340 -0.806 0.625 1.471 0.378 -0.209 RESID 460 (R): 2.167 -0.075 -0.112 0.419 -1.090 -0.329 RESID 461 (A): -0.078 -0.160 -0.169 0.746 -0.621 -0.577 RESID 462 (M): -1.999 0.181 0.138 1.100 2.084 0.042 RESID 463 (V): -5.925 -0.045 1.458 -0.085 0.846 0.096 RESID 464 (N): -1.557 -0.197 -0.068 -0.299 -1.241 0.114 RESID 465 (D): -0.022 -0.048 0.277 -0.382 -0.151 0.665 RESID 466 (S): -1.325 0.317 -0.252 0.001 -0.298 -0.793 RESID 467 (G): -0.588 ----- 0.630 0.385 ----- 0.536 RESID 468 (R): 1.802 -0.041 0.350 0.479 -1.275 0.158 RESID 469 (R): -3.377 -0.091 1.322 0.583 0.021 -0.008 RESID 470 (V): -6.334 0.069 0.777 0.120 0.900 -0.540 RESID 471 (K): -1.230 0.197 0.464 -1.107 0.487 0.168 RESID 472 (E): -1.323 0.170 -0.807 -0.684 0.551 -0.291 RESID 473 (A): -3.224 -0.037 -0.180 1.452 0.317 0.199 RESID 474 (G): 3.242 ----- -1.623 1.567 ----- -0.664 RESID 475 (P): ----- -0.163 0.830 0.683 0.473 ----- RESID 476 (S): 1.174 0.141 -0.354 0.779 -0.260 -0.246 RESID 477 (M): 0.354 -0.004 ----- 0.560 -0.712 0.571 RESID 478 (P): ----- -0.116 1.831 0.052 0.046 ----- RESID 479 (V): -1.855 0.099 -0.729 -0.916 0.400 -0.059 RESID 480 (E): 1.998 -0.107 0.715 0.105 0.654 0.126 RESID 481 (I): 0.311 0.521 0.320 -0.413 1.311 0.812 RESID 482 (T): 0.002 -0.097 0.368 -0.911 -0.883 -0.313 RESID 483 (G): -2.462 ----- 1.985 -0.869 ----- 0.133 RESID 484 (L): -0.752 0.177 0.631 0.200 0.450 -0.571 RESID 485 (H): 2.359 -0.036 0.115 1.948 -0.476 0.404 RESID 486 (D): -0.705 0.045 -1.714 -1.359 0.155 -0.304 RESID 487 (V): -1.145 -0.542 1.157 0.916 0.203 0.290 RESID 488 (P): ----- 0.195 -2.939 0.031 -0.665 ----- RESID 489 (Q): -0.545 -0.087 0.867 -0.155 0.850 0.350 RESID 490 (A): -1.736 -0.426 0.542 0.770 -0.341 -0.029 RESID 491 (G): -1.592 ----- 0.952 0.086 ----- 0.209 RESID 492 (D): 0.830 -0.139 0.558 1.434 -1.042 0.267 RESID 493 (R): 1.935 -0.380 0.853 0.035 -0.490 0.391 RESID 494 (F): 0.827 0.590 0.293 -0.248 2.041 -0.434 RESID 495 (M): -2.359 0.580 0.790 1.502 1.117 -0.074 RESID 496 (V): -1.858 0.702 1.172 1.134 -0.853 -0.001 RESID 497 (F): -1.294 0.195 -0.869 0.546 2.966 0.198 RESID 498 (E): -4.438 -0.157 -1.393 1.648 -1.751 0.116 RESID 499 (D): -7.947 0.346 ----- -4.609 1.127 -0.703 RESID 500 (E): 5.591 0.040 -1.465 -1.190 0.914 0.041 RESID 501 (K): 1.574 0.649 -1.062 -0.466 0.177 0.351 RESID 502 (K): 1.043 0.067 -1.750 -1.107 0.443 -0.134 RESID 503 (A): 1.214 -0.121 -1.518 -1.490 0.292 -0.686 RESID 504 (R): 0.434 -0.423 -1.407 -1.067 0.139 0.148 RESID 505 (Q): 0.894 0.591 0.075 -1.070 0.408 0.507 RESID 506 (I): 4.555 -0.022 0.912 1.223 -1.153 0.596 RESID 507 (G): 6.040 ----- 0.336 1.338 ----- 0.490 RESID 508 (E): 4.898 0.496 1.335 -0.410 1.259 -0.361 RESID 509 (A): 4.782 -0.227 2.351 1.337 -2.092 0.351 RESID 510 (R): -0.551 -0.220 -1.456 1.536 -0.776 -0.118 RESID 511 (A): 2.257 ----- 0.316 -0.530 0.387 0.192 RESID 512 (Q): 1.549 0.188 1.337 0.112 1.592 0.132 RESID 513 (R): 1.510 0.058 -0.373 -0.083 0.557 -0.094 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 105 Average Difference: -0.101 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 120 Average Difference: -0.033 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 110 Average Difference: -0.042 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 112 Average Difference: -0.276 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 99 Average Difference: -0.193 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 105 Average Difference: -0.057 +/- 0.479 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 3.966 -0.067 RESID 401 (I): C 171.766 171.766 176.330 -4.564 RESID 401 (I): CA 60.690 60.690 62.757 -2.067 RESID 401 (I): CB 38.966 38.966 38.354 0.612 RESID 402 (L): N 126.710 126.710 120.991 5.719 RESID 402 (L): HA 4.481 4.481 4.492 -0.011 RESID 402 (L): C 176.274 176.274 175.154 1.120 RESID 402 (L): CA 55.116 55.116 54.272 0.844 RESID 402 (L): CB 42.739 42.739 43.738 -0.999 RESID 402 (L): H 8.534 8.534 7.734 0.800 RESID 403 (L): N 125.297 125.297 122.559 2.738 RESID 403 (L): HA 4.416 4.416 4.533 -0.117 RESID 403 (L): C 177.291 177.291 177.243 0.048 RESID 403 (L): CA 55.240 55.240 53.429 1.810 RESID 403 (L): CB 42.533 42.533 43.255 -0.722 RESID 403 (L): H 8.549 8.549 8.487 0.062 RESID 404 (V): N 121.507 121.507 123.903 -2.396 RESID 404 (V): HA 4.133 4.133 4.128 0.005 RESID 404 (V): C 176.497 176.497 175.277 1.220 RESID 404 (V): CA 62.923 62.923 62.315 0.608 RESID 404 (V): CB 32.845 32.845 29.204 3.641 RESID 404 (V): H 8.245 8.245 8.508 -0.263 RESID 405 (S): N 118.255 118.255 121.562 -3.307 RESID 405 (S): HA 4.461 4.461 4.630 -0.169 RESID 405 (S): C 175.239 175.239 173.373 1.866 RESID 405 (S): CA 58.912 58.912 57.660 1.252 RESID 405 (S): CB 63.797 63.797 64.519 -0.722 RESID 405 (S): H 8.364 8.364 8.010 0.354 RESID 406 (E): N 122.679 122.679 126.696 -4.017 RESID 406 (E): HA 4.337 4.337 4.456 -0.119 RESID 406 (E): C 176.278 176.278 175.952 0.326 RESID 406 (E): CA 56.211 56.211 56.116 0.095 RESID 406 (E): CB 30.577 30.577 29.861 0.716 RESID 406 (E): H 8.373 8.373 8.499 -0.126 RESID 407 (M): N 122.781 122.781 123.410 -0.629 RESID 407 (M): C 176.304 176.304 175.874 0.430 RESID 407 (M): CA 56.496 56.496 54.918 1.578 RESID 407 (M): CB 32.794 32.794 34.578 -1.784 RESID 407 (M): H 8.413 8.413 8.262 0.151 RESID 408 (E): N 123.670 123.670 124.127 -0.457 RESID 408 (E): C 175.311 175.311 176.560 -1.249 RESID 408 (E): CA 56.228 56.228 56.241 -0.013 RESID 408 (E): CB 33.082 33.082 30.645 2.437 RESID 408 (E): H 8.323 8.323 8.477 -0.154 RESID 409 (E): N 122.724 122.724 122.388 0.336 RESID 409 (E): HA 4.155 4.155 4.199 -0.044 RESID 409 (E): C 177.262 177.262 177.218 0.044 RESID 409 (E): CA 56.593 56.593 57.152 -0.559 RESID 409 (E): CB 30.282 30.282 29.302 0.980 RESID 409 (E): H 8.471 8.471 8.738 -0.267 RESID 410 (L): N 121.404 121.404 119.197 2.207 RESID 410 (L): HA 4.249 4.249 4.549 -0.300 RESID 410 (L): C 177.925 177.925 177.031 0.894 RESID 410 (L): CA 56.119 56.119 54.275 1.844 RESID 410 (L): CB 42.249 42.249 43.059 -0.810 RESID 410 (L): H 8.100 8.100 7.676 0.424 RESID 411 (K): N 119.826 119.826 119.379 0.447 RESID 411 (K): HA 4.227 4.227 3.848 0.379 RESID 411 (K): C 176.632 176.632 175.398 1.234 RESID 411 (K): CA 56.971 56.971 58.297 -1.326 RESID 411 (K): CB 32.728 32.728 31.354 1.374 RESID 411 (K): H 7.962 7.962 8.219 -0.257 RESID 412 (A): N 122.563 122.563 123.836 -1.273 RESID 412 (A): HA 4.310 4.310 4.586 -0.276 RESID 412 (A): C 177.179 177.179 176.705 0.474 RESID 412 (A): CA 52.622 52.622 50.737 1.885 RESID 412 (A): CB 19.242 19.242 18.329 0.913 RESID 412 (A): H 7.977 7.977 7.794 0.183 RESID 413 (N): N 118.010 118.010 120.742 -2.732 RESID 413 (N): HA 4.977 4.977 4.470 0.507 RESID 413 (N): C 173.661 173.661 173.599 0.062 RESID 413 (N): CA 51.441 51.441 53.257 -1.816 RESID 413 (N): CB 39.319 39.319 38.535 0.784 RESID 413 (N): H 8.158 8.158 8.060 0.098 RESID 414 (P): HA 4.463 4.463 4.655 -0.192 RESID 414 (P): C 177.000 177.000 176.728 0.272 RESID 414 (P): CA 63.826 63.826 64.294 -0.468 RESID 414 (P): CB 32.296 32.296 32.240 0.056 RESID 415 (N): N 117.466 117.466 116.727 0.739 RESID 415 (N): HA 4.766 4.766 4.786 -0.020 RESID 415 (N): C 174.947 174.947 176.450 -1.503 RESID 415 (N): CA 53.594 53.594 53.468 0.126 RESID 415 (N): CB 38.968 38.968 39.628 -0.660 RESID 415 (N): H 8.493 8.493 8.017 0.476 RESID 416 (R): N 121.674 121.674 115.068 6.606 RESID 416 (R): C 176.283 176.283 176.123 0.160 RESID 416 (R): H 8.380 8.380 9.498 -1.118 RESID 417 (R): CA 56.858 56.858 57.522 -0.664 RESID 418 (A): N 121.563 121.563 121.463 0.100 RESID 418 (A): HA 5.141 5.141 4.260 0.881 RESID 418 (A): C 176.129 176.129 176.399 -0.270 RESID 418 (A): CA 52.411 52.411 52.704 -0.293 RESID 418 (A): CB 20.792 20.792 19.134 1.658 RESID 418 (A): H 7.802 7.802 8.327 -0.525 RESID 419 (V): N 112.963 112.963 111.163 1.800 RESID 419 (V): HA 4.578 4.578 4.123 0.455 RESID 419 (V): C 174.798 174.798 173.905 0.893 RESID 419 (V): CA 59.040 59.040 59.569 -0.529 RESID 419 (V): CB 36.746 36.746 35.216 1.530 RESID 419 (V): H 8.094 8.094 7.025 1.069 RESID 420 (G): N 108.327 108.327 106.689 1.638 RESID 420 (G): C 172.607 172.607 172.482 0.125 RESID 420 (G): CA 47.293 47.293 42.661 4.632 RESID 420 (G): H 6.735 6.735 8.350 -1.615 RESID 421 (T): N 115.084 115.084 116.521 -1.437 RESID 421 (T): HA 5.538 5.538 5.120 0.418 RESID 421 (T): C 173.094 173.094 174.459 -1.365 RESID 421 (T): CA 60.284 60.284 61.333 -1.049 RESID 421 (T): CB 72.626 72.626 71.104 1.522 RESID 421 (T): H 8.493 8.493 7.916 0.577 RESID 422 (V): N 123.561 123.561 124.482 -0.921 RESID 422 (V): HA 4.289 4.289 4.255 0.034 RESID 422 (V): C 176.668 176.668 176.855 -0.187 RESID 422 (V): CA 62.373 62.373 62.353 0.020 RESID 422 (V): CB 32.604 32.604 31.588 1.016 RESID 422 (V): H 8.909 8.909 8.874 0.035 RESID 423 (I): N 129.529 129.529 124.521 5.008 RESID 423 (I): HA 4.191 4.191 4.253 -0.062 RESID 423 (I): C 175.489 175.489 176.032 -0.543 RESID 423 (I): CA 62.701 62.701 62.735 -0.034 RESID 423 (I): CB 38.543 38.543 38.915 -0.372 RESID 423 (I): H 9.484 9.484 8.843 0.641 RESID 424 (E): N 115.134 115.134 117.571 -2.437 RESID 424 (E): HA 4.577 4.577 4.610 -0.033 RESID 424 (E): C 172.808 172.808 174.190 -1.382 RESID 424 (E): CA 55.145 55.145 54.937 0.208 RESID 424 (E): CB 32.739 32.739 33.039 -0.300 RESID 424 (E): H 7.507 7.507 8.138 -0.631 RESID 425 (A): N 123.872 123.872 122.966 0.906 RESID 425 (A): HA 5.054 5.054 4.811 0.243 RESID 425 (A): C 174.981 174.981 175.842 -0.861 RESID 425 (A): CA 52.580 52.580 51.419 1.161 RESID 425 (A): CB 23.205 23.205 22.221 0.984 RESID 425 (A): H 8.786 8.786 8.456 0.330 RESID 426 (K): N 116.507 116.507 121.941 -5.434 RESID 426 (K): HA 4.642 4.642 4.707 -0.065 RESID 426 (K): C 172.964 172.964 174.094 -1.130 RESID 426 (K): CA 55.610 55.610 55.343 0.267 RESID 426 (K): CB 35.341 35.341 35.180 0.161 RESID 426 (K): H 8.811 8.811 8.587 0.224 RESID 427 (L): N 121.403 121.403 118.085 3.318 RESID 427 (L): HA 4.336 4.336 4.771 -0.435 RESID 427 (L): C 175.174 175.174 175.930 -0.756 RESID 427 (L): CA 54.409 54.409 54.349 0.060 RESID 427 (L): CB 42.304 42.304 42.568 -0.264 RESID 427 (L): H 8.679 8.679 8.298 0.381 RESID 428 (D): N 129.184 129.184 122.375 6.809 RESID 428 (D): HA 4.869 4.869 4.883 -0.014 RESID 428 (D): C 176.706 176.706 176.805 -0.099 RESID 428 (D): CA 53.081 53.081 53.016 0.065 RESID 428 (D): CB 44.915 44.915 44.031 0.884 RESID 428 (D): H 7.866 7.866 8.561 -0.695 RESID 429 (K): N 128.220 128.220 125.908 2.312 RESID 429 (K): HA 3.934 3.934 4.165 -0.231 RESID 429 (K): C 177.139 177.139 176.990 0.149 RESID 429 (K): CA 59.722 59.722 58.027 1.695 RESID 429 (K): CB 32.136 32.136 31.601 0.535 RESID 429 (K): H 9.075 9.075 8.813 0.262 RESID 430 (G): N 106.130 106.130 108.337 -2.207 RESID 430 (G): C 175.537 175.537 175.966 -0.429 RESID 430 (G): CA 45.719 45.719 45.526 0.193 RESID 430 (G): H 8.404 8.404 8.656 -0.252 RESID 431 (R): N 118.497 118.497 120.218 -1.721 RESID 431 (R): HA 4.473 4.473 4.585 -0.112 RESID 431 (R): C 176.815 176.815 177.080 -0.265 RESID 431 (R): CA 56.791 56.791 55.183 1.608 RESID 431 (R): CB 32.896 32.896 31.116 1.780 RESID 431 (R): H 8.565 8.565 9.067 -0.502 RESID 432 (G): N 110.434 110.434 106.893 3.541 RESID 432 (G): C 171.330 171.330 171.623 -0.293 RESID 432 (G): CA 44.341 44.341 44.568 -0.227 RESID 432 (G): H 8.430 8.430 7.825 0.605 RESID 433 (P): HA 4.473 4.473 4.661 -0.188 RESID 433 (P): C 176.837 176.837 175.694 1.143 RESID 433 (P): CA 64.075 64.075 62.946 1.129 RESID 433 (P): CB 32.588 32.588 31.171 1.417 RESID 434 (V): N 125.536 125.536 119.925 5.611 RESID 434 (V): HA 4.847 4.847 5.321 -0.474 RESID 434 (V): C 174.210 174.210 174.035 0.175 RESID 434 (V): CA 60.942 60.942 58.919 2.023 RESID 434 (V): CB 35.629 35.629 35.399 0.230 RESID 434 (V): H 9.393 9.393 8.054 1.339 RESID 435 (A): N 122.274 122.274 125.245 -2.971 RESID 435 (A): HA 5.141 5.141 4.984 0.157 RESID 435 (A): C 175.185 175.185 175.984 -0.799 RESID 435 (A): CA 50.583 50.583 51.181 -0.598 RESID 435 (A): CB 23.358 23.358 21.808 1.550 RESID 435 (A): H 7.862 7.862 8.532 -0.670 RESID 436 (T): N 120.389 120.389 122.829 -2.440 RESID 436 (T): HA 5.075 5.075 4.795 0.280 RESID 436 (T): C 173.384 173.384 174.086 -0.702 RESID 436 (T): CA 62.266 62.266 62.764 -0.498 RESID 436 (T): CB 68.601 68.601 68.486 0.115 RESID 436 (T): H 9.300 9.300 8.688 0.612 RESID 437 (L): N 129.246 129.246 123.914 5.332 RESID 437 (L): HA 4.963 4.963 5.085 -0.122 RESID 437 (L): C 174.427 174.427 174.211 0.216 RESID 437 (L): CA 53.254 53.254 53.117 0.138 RESID 437 (L): CB 43.704 43.704 45.117 -1.413 RESID 437 (L): H 9.741 9.741 9.210 0.531 RESID 438 (L): N 121.565 121.565 121.802 -0.237 RESID 438 (L): HA 4.498 4.498 5.173 -0.675 RESID 438 (L): C 176.449 176.449 175.237 1.212 RESID 438 (L): CA 53.668 53.668 53.261 0.407 RESID 438 (L): CB 44.206 44.206 43.705 0.501 RESID 438 (L): H 9.071 9.071 8.783 0.288 RESID 439 (V): N 129.389 129.389 126.731 2.658 RESID 439 (V): HA 3.884 3.884 4.379 -0.495 RESID 439 (V): C 176.014 176.014 174.890 1.124 RESID 439 (V): CA 64.536 64.536 62.288 2.248 RESID 439 (V): CB 31.478 31.478 34.314 -2.836 RESID 439 (V): H 8.876 8.876 8.232 0.644 RESID 440 (Q): N 127.140 127.140 127.702 -0.562 RESID 440 (Q): HA 4.563 4.563 4.472 0.091 RESID 440 (Q): C 175.808 175.808 176.099 -0.291 RESID 440 (Q): CA 56.943 56.943 56.707 0.236 RESID 440 (Q): CB 30.785 30.785 29.959 0.827 RESID 440 (Q): H 9.668 9.668 8.764 0.904 RESID 441 (A): N 121.269 121.269 121.077 0.192 RESID 441 (A): HA 4.457 4.457 4.335 0.122 RESID 441 (A): C 175.327 175.327 177.689 -2.362 RESID 441 (A): CA 52.156 52.156 53.865 -1.709 RESID 441 (A): CB 22.033 22.033 19.039 2.994 RESID 441 (A): H 7.953 7.953 8.094 -0.141 RESID 442 (G): N 107.036 107.036 104.735 2.301 RESID 442 (G): C 171.699 171.699 173.219 -1.520 RESID 442 (G): CA 44.880 44.880 45.532 -0.652 RESID 442 (G): H 8.432 8.432 7.935 0.497 RESID 443 (T): N 110.749 110.749 116.547 -5.798 RESID 443 (T): HA 5.415 5.415 4.769 0.646 RESID 443 (T): C 173.088 173.088 173.100 -0.012 RESID 443 (T): CA 61.276 61.276 61.753 -0.477 RESID 443 (T): CB 72.206 72.206 71.765 0.441 RESID 443 (T): H 7.749 7.749 8.156 -0.407 RESID 444 (L): N 130.790 130.790 126.623 4.167 RESID 444 (L): HA 4.547 4.547 4.821 -0.274 RESID 444 (L): C 174.350 174.350 174.439 -0.089 RESID 444 (L): CA 53.849 53.849 53.656 0.194 RESID 444 (L): CB 46.043 46.043 44.458 1.585 RESID 444 (L): H 9.181 9.181 9.010 0.171 RESID 445 (K): N 125.446 125.446 123.364 2.082 RESID 445 (K): HA 5.111 5.111 4.866 0.245 RESID 445 (K): C 176.354 176.354 175.246 1.108 RESID 445 (K): CA 55.145 55.145 54.577 0.568 RESID 445 (K): CB 35.861 35.861 36.664 -0.803 RESID 445 (K): H 9.093 9.093 8.392 0.701 RESID 446 (V): N 119.855 119.855 120.445 -0.590 RESID 446 (V): HA 3.399 3.399 3.909 -0.510 RESID 446 (V): C 176.855 176.855 176.158 0.697 RESID 446 (V): CA 65.721 65.721 62.987 2.734 RESID 446 (V): CB 31.829 31.829 31.040 0.790 RESID 446 (V): H 7.610 7.610 8.559 -0.949 RESID 447 (G): N 116.956 116.956 114.084 2.872 RESID 447 (G): C 174.492 174.492 173.984 0.508 RESID 447 (G): CA 44.692 44.692 45.374 -0.682 RESID 447 (G): H 9.215 9.215 8.843 0.372 RESID 448 (D): N 123.061 123.061 122.088 0.973 RESID 448 (D): HA 4.990 4.990 5.137 -0.147 RESID 448 (D): C 174.800 174.800 173.958 0.842 RESID 448 (D): CA 53.729 53.729 51.363 2.366 RESID 448 (D): CB 40.529 40.529 43.171 -2.642 RESID 448 (D): H 8.114 8.114 7.691 0.423 RESID 449 (P): HA 5.053 5.053 4.907 0.146 RESID 449 (P): C 175.965 175.965 176.507 -0.542 RESID 449 (P): CA 62.189 62.189 63.041 -0.852 RESID 449 (P): CB 31.562 31.562 31.701 -0.139 RESID 450 (I): N 119.436 119.436 120.496 -1.060 RESID 450 (I): HA 5.297 5.297 4.635 0.662 RESID 450 (I): C 173.654 173.654 174.155 -0.501 RESID 450 (I): CA 59.550 59.550 59.273 0.277 RESID 450 (I): CB 43.329 43.329 41.564 1.765 RESID 450 (I): H 8.655 8.655 9.174 -0.519 RESID 451 (V): N 124.081 124.081 123.178 0.903 RESID 451 (V): HA 4.667 4.667 4.917 -0.250 RESID 451 (V): C 175.310 175.310 175.009 0.301 RESID 451 (V): CA 61.888 61.888 60.988 0.900 RESID 451 (V): CB 34.196 34.196 33.632 0.564 RESID 451 (V): H 8.634 8.634 8.208 0.426 RESID 452 (V): N 124.711 124.711 122.552 2.159 RESID 452 (V): HA 4.892 4.892 4.861 0.031 RESID 452 (V): C 174.357 174.357 176.496 -2.139 RESID 452 (V): CA 59.552 59.552 59.142 0.410 RESID 452 (V): CB 33.000 33.000 34.424 -1.424 RESID 452 (V): H 8.188 8.188 9.003 -0.815 RESID 453 (G): N 115.346 115.346 118.190 -2.844 RESID 453 (G): C 175.882 175.882 174.365 1.517 RESID 453 (G): CA 47.190 47.190 47.463 -0.273 RESID 453 (G): H 8.624 8.624 9.235 -0.611 RESID 454 (T): N 118.350 118.350 115.142 3.208 RESID 454 (T): HA 4.542 4.542 4.592 -0.050 RESID 454 (T): C 174.449 174.449 174.485 -0.036 RESID 454 (T): CA 61.494 61.494 61.837 -0.344 RESID 454 (T): CB 69.003 69.003 70.377 -1.374 RESID 454 (T): H 9.178 9.178 8.115 1.063 RESID 455 (T): N 118.515 118.515 120.151 -1.636 RESID 455 (T): HA 5.069 5.069 4.761 0.308 RESID 455 (T): C 172.905 172.905 172.419 0.486 RESID 455 (T): CA 60.249 60.249 61.734 -1.485 RESID 455 (T): CB 70.321 70.321 71.838 -1.518 RESID 455 (T): H 8.861 8.861 8.457 0.404 RESID 456 (Y): N 118.020 118.020 122.115 -4.095 RESID 456 (Y): HA 5.469 5.469 5.610 -0.141 RESID 456 (Y): C 173.540 173.540 174.066 -0.526 RESID 456 (Y): CA 56.060 56.060 55.301 0.759 RESID 456 (Y): CB 40.429 40.429 41.327 -0.897 RESID 456 (Y): H 8.963 8.963 8.367 0.596 RESID 457 (G): N 105.066 105.066 109.656 -4.590 RESID 457 (G): C 171.432 171.432 171.795 -0.363 RESID 457 (G): CA 45.962 45.962 44.707 1.255 RESID 457 (G): H 8.628 8.628 9.116 -0.488 RESID 458 (R): N 122.757 122.757 120.395 2.362 RESID 458 (R): HA 5.177 5.177 5.166 0.011 RESID 458 (R): C 175.536 175.536 175.530 0.006 RESID 458 (R): CA 54.985 54.985 54.369 0.616 RESID 458 (R): CB 32.991 32.991 34.069 -1.078 RESID 458 (R): H 7.718 7.718 8.068 -0.350 RESID 459 (V): N 122.971 122.971 127.327 -4.356 RESID 459 (V): HA 3.794 3.794 4.517 -0.723 RESID 459 (V): C 177.039 177.039 176.497 0.542 RESID 459 (V): CA 64.846 64.846 63.887 0.959 RESID 459 (V): CB 31.687 31.687 32.140 -0.453 RESID 459 (V): H 8.537 8.537 8.333 0.204 RESID 460 (R): N 132.495 132.495 128.746 3.749 RESID 460 (R): HA 4.406 4.406 4.515 -0.109 RESID 460 (R): C 175.346 175.346 175.407 -0.061 RESID 460 (R): CA 57.357 57.357 56.643 0.714 RESID 460 (R): CB 30.860 30.860 32.060 -1.200 RESID 460 (R): H 8.795 8.795 8.454 0.341 RESID 461 (A): N 119.625 119.625 119.115 0.510 RESID 461 (A): HA 4.442 4.442 4.514 -0.072 RESID 461 (A): C 174.955 174.955 175.689 -0.734 RESID 461 (A): CA 51.575 51.575 50.898 0.677 RESID 461 (A): CB 21.596 21.596 21.294 0.302 RESID 461 (A): H 7.486 7.486 8.290 -0.804 RESID 462 (M): N 118.846 118.846 119.955 -1.109 RESID 462 (M): HA 5.278 5.278 4.847 0.431 RESID 462 (M): C 174.393 174.393 174.123 0.270 RESID 462 (M): CA 55.208 55.208 54.994 0.214 RESID 462 (M): CB 37.847 37.847 36.664 1.183 RESID 462 (M): H 8.608 8.608 8.500 0.108 RESID 463 (V): N 121.950 121.950 127.465 -5.515 RESID 463 (V): HA 4.975 4.975 5.261 -0.286 RESID 463 (V): C 175.852 175.852 173.532 2.320 RESID 463 (V): CA 60.262 60.262 58.706 1.556 RESID 463 (V): CB 35.492 35.492 35.597 -0.105 RESID 463 (V): H 8.768 8.768 8.329 0.439 RESID 464 (N): N 123.438 123.438 127.226 -3.788 RESID 464 (N): HA 5.032 5.032 5.282 -0.250 RESID 464 (N): C 176.659 176.659 176.153 0.506 RESID 464 (N): CA 51.436 51.436 51.813 -0.377 RESID 464 (N): CB 39.095 39.095 40.446 -1.351 RESID 464 (N): H 8.765 8.765 8.482 0.283 RESID 465 (D): N 117.873 117.873 119.235 -1.362 RESID 465 (D): HA 4.395 4.395 4.436 -0.041 RESID 465 (D): C 177.198 177.198 177.454 -0.256 RESID 465 (D): CA 56.335 56.335 56.653 -0.318 RESID 465 (D): CB 39.901 39.901 40.719 -0.819 RESID 465 (D): H 9.043 9.043 8.467 0.576 RESID 466 (S): N 114.151 114.151 113.053 1.098 RESID 466 (S): HA 4.703 4.703 4.509 0.194 RESID 466 (S): C 174.942 174.942 175.410 -0.468 RESID 466 (S): CA 58.281 58.281 59.333 -1.052 RESID 466 (S): CB 63.943 63.943 64.232 -0.289 RESID 466 (S): H 7.811 7.811 8.692 -0.881 RESID 467 (G): N 109.342 109.342 108.679 0.663 RESID 467 (G): C 174.075 174.075 173.318 0.757 RESID 467 (G): CA 45.700 45.700 45.311 0.389 RESID 467 (G): H 8.317 8.317 8.161 0.156 RESID 468 (R): N 120.971 120.971 119.465 1.506 RESID 468 (R): HA 4.461 4.461 4.457 0.004 RESID 468 (R): C 175.624 175.624 175.277 0.347 RESID 468 (R): CA 55.003 55.003 54.525 0.478 RESID 468 (R): CB 31.231 31.231 30.933 0.298 RESID 468 (R): H 7.861 7.861 7.885 -0.024 RESID 469 (R): N 123.800 123.800 125.677 -1.877 RESID 469 (R): HA 4.861 4.861 4.929 -0.068 RESID 469 (R): C 177.027 177.027 176.117 0.910 RESID 469 (R): CA 56.566 56.566 56.015 0.551 RESID 469 (R): CB 30.274 30.274 30.463 -0.189 RESID 469 (R): H 8.631 8.631 8.573 0.058 RESID 470 (V): N 117.176 117.176 122.983 -5.807 RESID 470 (V): HA 4.772 4.772 4.629 0.143 RESID 470 (V): C 175.117 175.117 174.675 0.442 RESID 470 (V): CA 59.521 59.521 59.760 -0.239 RESID 470 (V): CB 35.763 35.763 35.779 -0.016 RESID 470 (V): H 8.283 8.283 8.571 -0.288 RESID 471 (K): N 118.230 118.230 117.244 0.986 RESID 471 (K): HA 4.541 4.541 4.402 0.139 RESID 471 (K): C 176.123 176.123 176.456 -0.333 RESID 471 (K): CA 56.730 56.730 57.157 -0.427 RESID 471 (K): CB 34.015 34.015 33.556 0.459 RESID 471 (K): H 8.757 8.757 8.392 0.365 RESID 472 (E): N 115.807 115.807 117.904 -2.097 RESID 472 (E): HA 5.285 5.285 4.960 0.325 RESID 472 (E): C 173.673 173.673 174.675 -1.002 RESID 472 (E): CA 54.554 54.554 54.271 0.283 RESID 472 (E): CB 33.394 33.394 33.236 0.158 RESID 472 (E): H 7.447 7.447 7.703 -0.256 RESID 473 (A): N 123.402 123.402 126.310 -2.908 RESID 473 (A): HA 4.752 4.752 4.776 -0.024 RESID 473 (A): C 175.198 175.198 175.483 -0.285 RESID 473 (A): CA 52.284 52.284 50.993 1.291 RESID 473 (A): CB 23.482 23.482 23.099 0.383 RESID 473 (A): H 9.133 9.133 9.058 0.075 RESID 474 (G): N 111.104 111.104 108.197 2.907 RESID 474 (G): C 170.713 170.713 172.247 -1.534 RESID 474 (G): CA 43.689 43.689 41.956 1.733 RESID 474 (G): H 7.946 7.946 8.569 -0.623 RESID 475 (P): HA 4.311 4.311 4.561 -0.250 RESID 475 (P): C 177.714 177.714 177.227 0.487 RESID 475 (P): CA 63.737 63.737 62.748 0.989 RESID 475 (P): CB 32.731 32.731 32.345 0.386 RESID 476 (S): N 112.937 112.937 114.287 -1.350 RESID 476 (S): HA 4.112 4.112 4.078 0.034 RESID 476 (S): C 173.248 173.248 173.497 -0.249 RESID 476 (S): CA 60.499 60.499 59.873 0.626 RESID 476 (S): CB 62.436 62.436 62.726 -0.290 RESID 476 (S): H 8.696 8.696 8.969 -0.273 RESID 477 (M): N 121.086 121.086 121.106 -0.020 RESID 477 (M): HA 4.998 4.998 4.982 0.016 RESID 477 (M): CA 53.511 53.511 53.218 0.293 RESID 477 (M): CB 34.476 34.476 35.412 -0.936 RESID 477 (M): H 8.033 8.033 7.436 0.597 RESID 478 (P): HA 5.390 5.390 5.390 0.000 RESID 478 (P): C 177.707 177.707 176.002 1.705 RESID 478 (P): CA 62.194 62.194 62.338 -0.144 RESID 478 (P): CB 31.662 31.662 31.509 0.153 RESID 479 (V): N 116.453 116.453 116.309 0.144 RESID 479 (V): HA 4.948 4.948 5.035 -0.087 RESID 479 (V): C 173.456 173.456 173.965 -0.509 RESID 479 (V): CA 58.807 58.807 59.243 -0.436 RESID 479 (V): CB 36.283 36.283 36.243 0.040 RESID 479 (V): H 8.824 8.824 8.981 -0.157 RESID 480 (E): N 124.770 124.770 124.538 0.232 RESID 480 (E): HA 5.167 5.167 5.321 -0.154 RESID 480 (E): C 177.424 177.424 176.196 1.228 RESID 480 (E): CA 55.139 55.139 54.050 1.089 RESID 480 (E): CB 31.745 31.745 32.098 -0.353 RESID 480 (E): H 9.124 9.124 8.955 0.169 RESID 481 (I): N 120.936 120.936 122.476 -1.540 RESID 481 (I): HA 5.706 5.706 5.237 0.469 RESID 481 (I): C 175.572 175.572 175.235 0.337 RESID 481 (I): CA 58.807 58.807 59.316 -0.510 RESID 481 (I): CB 42.002 42.002 40.773 1.229 RESID 481 (I): H 9.392 9.392 8.690 0.702 RESID 482 (T): N 110.801 110.801 109.801 1.000 RESID 482 (T): HA 4.879 4.879 5.220 -0.341 RESID 482 (T): C 175.338 175.338 174.692 0.646 RESID 482 (T): CA 59.659 59.659 59.657 0.002 RESID 482 (T): CB 71.259 71.259 72.274 -1.015 RESID 482 (T): H 7.750 7.750 8.091 -0.341 RESID 483 (G): N 107.028 107.028 108.491 -1.463 RESID 483 (G): C 175.915 175.915 174.473 1.442 RESID 483 (G): CA 44.838 44.838 46.059 -1.221 RESID 483 (G): H 9.118 9.118 8.815 0.303 RESID 484 (L): N 119.085 119.085 121.279 -2.194 RESID 484 (L): HA 4.438 4.438 4.169 0.269 RESID 484 (L): C 177.210 177.210 176.326 0.884 RESID 484 (L): CA 54.843 54.843 55.691 -0.848 RESID 484 (L): CB 42.905 42.905 42.417 0.488 RESID 484 (L): H 7.635 7.635 8.032 -0.397 RESID 485 (H): N 117.566 117.566 115.418 2.148 RESID 485 (H): HA 4.206 4.206 4.289 -0.083 RESID 485 (H): C 173.625 173.625 173.499 0.126 RESID 485 (H): CA 58.759 58.759 56.726 2.033 RESID 485 (H): CB 28.844 28.844 29.561 -0.717 RESID 485 (H): H 8.685 8.685 8.230 0.455 RESID 486 (D): N 115.776 115.776 116.591 -0.815 RESID 486 (D): HA 4.821 4.821 4.614 0.207 RESID 486 (D): C 172.539 172.539 173.878 -1.339 RESID 486 (D): CA 51.249 51.249 52.766 -1.517 RESID 486 (D): CB 44.172 44.172 43.381 0.791 RESID 486 (D): H 7.558 7.558 7.780 -0.223 RESID 487 (V): N 119.107 119.107 120.301 -1.194 RESID 487 (V): HA 3.923 3.923 4.411 -0.488 RESID 487 (V): C 175.504 175.504 174.830 0.674 RESID 487 (V): CA 61.101 61.101 58.750 2.351 RESID 487 (V): CB 32.566 32.566 31.437 1.129 RESID 487 (V): H 8.694 8.694 8.300 0.394 RESID 488 (P): HA 4.848 4.848 4.601 0.247 RESID 488 (P): C 172.542 172.542 175.511 -2.969 RESID 488 (P): CA 62.379 62.379 62.253 0.126 RESID 488 (P): CB 32.218 32.218 32.552 -0.334 RESID 489 (Q): N 115.692 115.692 118.994 -3.302 RESID 489 (Q): HA 4.471 4.471 4.522 -0.051 RESID 489 (Q): C 175.929 175.929 175.111 0.818 RESID 489 (Q): CA 54.200 54.200 54.333 -0.133 RESID 489 (Q): CB 31.296 31.296 31.367 -0.071 RESID 489 (Q): H 8.688 8.688 8.445 0.243 RESID 490 (A): N 124.403 124.403 127.716 -3.313 RESID 490 (A): HA 3.654 3.654 4.196 -0.542 RESID 490 (A): C 178.604 178.604 177.992 0.612 RESID 490 (A): CA 53.976 53.976 52.709 1.267 RESID 490 (A): CB 17.894 17.894 18.841 -0.947 RESID 490 (A): H 8.660 8.660 8.614 0.045 RESID 491 (G): N 112.651 112.651 111.865 0.786 RESID 491 (G): C 174.870 174.870 174.006 0.864 RESID 491 (G): CA 44.979 44.979 45.083 -0.104 RESID 491 (G): H 9.116 9.116 8.793 0.323 RESID 492 (D): N 121.686 121.686 120.348 1.338 RESID 492 (D): HA 4.602 4.602 4.799 -0.197 RESID 492 (D): C 175.548 175.548 174.901 0.647 RESID 492 (D): CA 55.636 55.636 53.875 1.761 RESID 492 (D): CB 41.879 41.879 42.607 -0.728 RESID 492 (D): H 8.171 8.171 7.678 0.493 RESID 493 (R): N 119.848 119.848 117.584 2.264 RESID 493 (R): HA 5.116 5.116 5.311 -0.195 RESID 493 (R): C 176.668 176.668 174.655 2.013 RESID 493 (R): CA 54.893 54.893 54.650 0.243 RESID 493 (R): CB 31.540 31.540 33.024 -1.484 RESID 493 (R): H 8.863 8.863 8.349 0.514 RESID 494 (F): N 119.514 119.514 116.601 2.913 RESID 494 (F): HA 6.168 6.168 5.202 0.966 RESID 494 (F): C 173.470 173.470 172.825 0.645 RESID 494 (F): CA 54.772 54.772 56.008 -1.236 RESID 494 (F): CB 45.207 45.207 42.858 2.349 RESID 494 (F): H 8.565 8.565 8.827 -0.262 RESID 495 (M): N 118.693 118.693 120.191 -1.498 RESID 495 (M): HA 5.158 5.158 4.837 0.321 RESID 495 (M): C 174.326 174.326 173.749 0.577 RESID 495 (M): CA 55.320 55.320 54.630 0.690 RESID 495 (M): CB 37.170 37.170 36.590 0.580 RESID 495 (M): H 8.951 8.951 9.223 -0.272 RESID 496 (V): N 123.902 123.902 128.587 -4.685 RESID 496 (V): HA 4.869 4.869 4.425 0.444 RESID 496 (V): C 175.617 175.617 173.893 1.724 RESID 496 (V): CA 62.391 62.391 61.430 0.961 RESID 496 (V): CB 33.351 33.351 32.083 1.268 RESID 496 (V): H 8.244 8.244 8.638 -0.394 RESID 497 (F): N 126.640 126.640 127.508 -0.868 RESID 497 (F): HA 4.857 4.857 4.728 0.129 RESID 497 (F): C 174.282 174.282 173.972 0.310 RESID 497 (F): CA 57.527 57.527 57.970 -0.443 RESID 497 (F): CB 42.877 42.877 41.999 0.878 RESID 497 (F): H 8.247 8.247 8.399 -0.152 RESID 498 (E): N 120.485 120.485 126.599 -6.114 RESID 498 (E): HA 4.274 4.274 3.759 0.515 RESID 498 (E): C 175.443 175.443 173.837 1.606 RESID 498 (E): CA 57.167 57.167 55.554 1.613 RESID 498 (E): CB 29.824 29.824 32.032 -2.208 RESID 498 (E): H 8.665 8.665 7.663 1.002 RESID 499 (D): N 119.698 119.698 124.921 -5.223 RESID 499 (D): HA 4.706 4.706 4.358 0.348 RESID 499 (D): CA 53.597 53.597 55.834 -2.237 RESID 499 (D): CB 42.242 42.242 41.281 0.961 RESID 499 (D): H 8.157 8.157 8.393 -0.236 RESID 500 (E): N 123.477 123.477 119.872 3.605 RESID 500 (E): HA 4.172 4.172 3.969 0.203 RESID 500 (E): C 177.182 177.182 178.401 -1.219 RESID 500 (E): CA 58.131 58.131 58.813 -0.682 RESID 500 (E): CB 29.985 29.985 29.146 0.839 RESID 500 (E): H 8.880 8.880 8.122 0.758 RESID 501 (K): N 121.327 121.327 120.826 0.501 RESID 501 (K): HA 4.785 4.785 4.029 0.756 RESID 501 (K): C 177.994 177.994 178.390 -0.396 RESID 501 (K): CA 58.206 58.206 58.799 -0.593 RESID 501 (K): CB 32.096 32.096 31.910 0.186 RESID 501 (K): H 8.424 8.424 8.285 0.139 RESID 502 (K): N 120.707 120.707 117.326 3.381 RESID 502 (K): HA 4.171 4.171 4.096 0.075 RESID 502 (K): C 177.100 177.100 178.318 -1.218 RESID 502 (K): CA 57.241 57.241 59.014 -1.774 RESID 502 (K): CB 32.595 32.595 31.896 0.699 RESID 502 (K): H 8.091 8.091 7.624 0.467 RESID 503 (A): N 122.298 122.298 123.162 -0.864 RESID 503 (A): HA 3.924 3.924 4.204 -0.280 RESID 503 (A): C 177.986 177.986 179.554 -1.568 RESID 503 (A): CA 53.771 53.771 54.557 -0.786 RESID 503 (A): CB 18.791 18.791 18.493 0.298 RESID 503 (A): H 7.861 7.861 7.464 0.397 RESID 504 (R): N 118.387 118.387 119.063 -0.676 RESID 504 (R): HA 3.782 3.782 4.142 -0.360 RESID 504 (R): C 176.796 176.796 178.398 -1.602 RESID 504 (R): CA 57.397 57.397 58.636 -1.239 RESID 504 (R): CB 30.329 30.329 30.282 0.048 RESID 504 (R): H 8.050 8.050 8.397 -0.347 RESID 505 (Q): N 119.977 119.977 118.761 1.216 RESID 505 (Q): HA 4.729 4.729 4.106 0.623 RESID 505 (Q): C 177.193 177.193 177.374 -0.181 RESID 505 (Q): CA 57.228 57.228 58.270 -1.042 RESID 505 (Q): CB 29.115 29.115 28.106 1.009 RESID 505 (Q): H 8.094 8.094 7.960 0.134 RESID 506 (I): N 121.055 121.055 116.232 4.823 RESID 506 (I): HA 4.024 4.024 3.948 0.076 RESID 506 (I): C 177.411 177.411 176.605 0.806 RESID 506 (I): CA 62.366 62.366 61.563 0.803 RESID 506 (I): CB 37.954 37.954 38.194 -0.240 RESID 506 (I): H 8.079 8.079 7.390 0.689 RESID 507 (G): N 110.948 110.948 104.071 6.877 RESID 507 (G): C 174.601 174.601 174.333 0.268 RESID 507 (G): CA 46.128 46.128 44.779 1.349 RESID 507 (G): H 8.412 8.412 7.739 0.673 RESID 508 (E): N 120.252 120.252 115.516 4.736 RESID 508 (E): HA 4.229 4.229 3.737 0.492 RESID 508 (E): C 176.867 176.867 175.413 1.454 RESID 508 (E): CA 57.458 57.458 57.664 -0.206 RESID 508 (E): CB 30.096 30.096 28.507 1.589 RESID 508 (E): H 8.256 8.256 8.461 -0.205 RESID 509 (A): N 124.066 124.066 118.582 5.484 RESID 509 (A): HA 4.323 4.323 4.394 -0.071 RESID 509 (A): C 177.758 177.758 175.001 2.757 RESID 509 (A): CA 53.013 53.013 51.506 1.507 RESID 509 (A): CB 19.054 19.054 20.779 -1.725 RESID 509 (A): H 8.177 8.177 7.659 0.518 RESID 510 (R): N 119.208 119.208 118.350 0.858 RESID 510 (R): HA 4.314 4.314 4.257 0.057 RESID 510 (R): C 175.770 175.770 176.294 -0.524 RESID 510 (R): CA 56.569 56.569 55.659 0.910 RESID 510 (R): CB 30.565 30.565 30.824 -0.259 RESID 510 (R): H 8.218 8.218 8.417 -0.199 RESID 511 (A): N 125.888 125.888 127.055 -1.167 RESID 511 (A): C 177.589 177.589 177.023 0.566 RESID 511 (A): CA 52.707 52.707 52.077 0.631 RESID 511 (A): CB 19.244 19.244 18.136 1.108 RESID 511 (A): H 8.441 8.441 8.432 0.009 RESID 512 (Q): N 119.628 119.628 122.709 -3.081 RESID 512 (Q): HA 4.373 4.373 4.515 -0.142 RESID 512 (Q): C 175.828 175.828 176.113 -0.285 RESID 512 (Q): CA 55.972 55.972 55.174 0.798 RESID 512 (Q): CB 29.605 29.605 30.759 -1.154 RESID 512 (Q): H 8.376 8.376 8.408 -0.032 RESID 513 (R): N 122.345 122.345 120.348 1.997 RESID 513 (R): HA 4.348 4.348 4.491 -0.143 RESID 513 (R): C 175.344 175.344 176.008 -0.664 RESID 513 (R): CA 56.302 56.302 57.026 -0.724 RESID 513 (R): CB 30.748 30.748 30.714 0.034 RESID 513 (R): H 8.314 8.314 8.586 -0.272 N HA C CA CB H RESID 402 (L): 5.719 -0.011 1.120 0.844 -0.999 0.800 RESID 403 (L): 2.738 -0.117 0.048 1.810 -0.722 0.062 RESID 404 (V): -2.396 0.005 1.220 0.608 3.641 -0.263 RESID 405 (S): -3.307 -0.169 1.866 1.252 -0.722 0.354 RESID 406 (E): -4.017 -0.119 0.326 0.095 0.716 -0.126 RESID 407 (M): -0.629 ----- 0.430 1.578 -1.784 0.151 RESID 408 (E): -0.457 ----- -1.249 -0.013 2.437 -0.154 RESID 409 (E): 0.336 -0.044 0.044 -0.559 0.980 -0.267 RESID 410 (L): 2.207 -0.300 0.894 1.844 -0.810 0.424 RESID 411 (K): 0.447 0.379 1.234 -1.326 1.374 -0.257 RESID 412 (A): -1.273 -0.276 0.474 1.885 0.913 0.183 RESID 413 (N): -2.732 0.507 0.062 -1.816 0.784 0.098 RESID 414 (P): ----- -0.192 0.272 -0.468 0.056 ----- RESID 415 (N): 0.739 -0.020 -1.503 0.126 -0.660 0.476 RESID 416 (R): 6.606 ----- 0.160 ----- ----- -1.118 RESID 417 (R): ----- ----- ----- -0.664 ----- ----- RESID 418 (A): 0.100 0.881 -0.270 -0.293 1.658 -0.525 RESID 419 (V): 1.800 0.455 0.893 -0.529 1.530 1.069 RESID 420 (G): 1.638 ----- 0.125 4.632 ----- -1.615 RESID 421 (T): -1.437 0.418 -1.365 -1.049 1.522 0.577 RESID 422 (V): -0.921 0.034 -0.187 0.020 1.016 0.035 RESID 423 (I): 5.008 -0.062 -0.543 -0.034 -0.372 0.641 RESID 424 (E): -2.437 -0.033 -1.382 0.208 -0.300 -0.631 RESID 425 (A): 0.906 0.243 -0.861 1.161 0.984 0.330 RESID 426 (K): -5.434 -0.065 -1.130 0.267 0.161 0.224 RESID 427 (L): 3.318 -0.435 -0.756 0.060 -0.264 0.381 RESID 428 (D): 6.809 -0.014 -0.099 0.065 0.884 -0.695 RESID 429 (K): 2.312 -0.231 0.149 1.695 0.535 0.262 RESID 430 (G): -2.207 ----- -0.429 0.193 ----- -0.252 RESID 431 (R): -1.721 -0.112 -0.265 1.608 1.780 -0.502 RESID 432 (G): 3.541 ----- -0.293 -0.227 ----- 0.605 RESID 433 (P): ----- -0.188 1.143 1.129 1.417 ----- RESID 434 (V): 5.611 -0.474 0.175 2.023 0.230 1.339 RESID 435 (A): -2.971 0.157 -0.799 -0.598 1.550 -0.670 RESID 436 (T): -2.440 0.280 -0.702 -0.498 0.115 0.612 RESID 437 (L): 5.332 -0.122 0.216 0.138 -1.413 0.531 RESID 438 (L): -0.237 -0.675 1.212 0.407 0.501 0.288 RESID 439 (V): 2.658 -0.495 1.124 2.248 -2.836 0.644 RESID 440 (Q): -0.562 0.091 -0.291 0.236 0.827 0.904 RESID 441 (A): 0.192 0.122 -2.362 -1.709 2.994 -0.141 RESID 442 (G): 2.301 ----- -1.520 -0.652 ----- 0.497 RESID 443 (T): -5.798 0.646 -0.012 -0.477 0.441 -0.407 RESID 444 (L): 4.167 -0.274 -0.089 0.194 1.585 0.171 RESID 445 (K): 2.082 0.245 1.108 0.568 -0.803 0.701 RESID 446 (V): -0.590 -0.510 0.697 2.734 0.790 -0.949 RESID 447 (G): 2.872 ----- 0.508 -0.682 ----- 0.372 RESID 448 (D): 0.973 -0.147 0.842 2.366 -2.642 0.423 RESID 449 (P): ----- 0.146 -0.542 -0.852 -0.139 ----- RESID 450 (I): -1.060 0.662 -0.501 0.277 1.765 -0.519 RESID 451 (V): 0.903 -0.250 0.301 0.900 0.564 0.426 RESID 452 (V): 2.159 0.031 -2.139 0.410 -1.424 -0.815 RESID 453 (G): -2.844 ----- 1.517 -0.273 ----- -0.611 RESID 454 (T): 3.208 -0.050 -0.036 -0.344 -1.374 1.063 RESID 455 (T): -1.636 0.308 0.486 -1.485 -1.518 0.404 RESID 456 (Y): -4.095 -0.141 -0.526 0.759 -0.897 0.596 RESID 457 (G): -4.590 ----- -0.363 1.255 ----- -0.488 RESID 458 (R): 2.362 0.011 0.006 0.616 -1.078 -0.350 RESID 459 (V): -4.356 -0.723 0.542 0.959 -0.453 0.204 RESID 460 (R): 3.749 -0.109 -0.061 0.714 -1.200 0.341 RESID 461 (A): 0.510 -0.072 -0.734 0.677 0.302 -0.804 RESID 462 (M): -1.109 0.431 0.270 0.214 1.183 0.108 RESID 463 (V): -5.515 -0.286 2.320 1.556 -0.105 0.439 RESID 464 (N): -3.788 -0.250 0.506 -0.377 -1.351 0.283 RESID 465 (D): -1.362 -0.041 -0.256 -0.318 -0.819 0.576 RESID 466 (S): 1.098 0.194 -0.468 -1.052 -0.289 -0.881 RESID 467 (G): 0.663 ----- 0.757 0.389 ----- 0.156 RESID 468 (R): 1.506 0.004 0.347 0.478 0.298 -0.024 RESID 469 (R): -1.877 -0.068 0.910 0.551 -0.189 0.058 RESID 470 (V): -5.807 0.143 0.442 -0.239 -0.016 -0.288 RESID 471 (K): 0.986 0.139 -0.333 -0.427 0.459 0.365 RESID 472 (E): -2.097 0.325 -1.002 0.283 0.158 -0.256 RESID 473 (A): -2.908 -0.024 -0.285 1.291 0.383 0.075 RESID 474 (G): 2.907 ----- -1.534 1.733 ----- -0.623 RESID 475 (P): ----- -0.250 0.487 0.989 0.386 ----- RESID 476 (S): -1.350 0.034 -0.249 0.626 -0.290 -0.273 RESID 477 (M): -0.020 0.016 ----- 0.293 -0.936 0.597 RESID 478 (P): ----- 0.000 1.705 -0.144 0.153 ----- RESID 479 (V): 0.144 -0.087 -0.509 -0.436 0.040 -0.157 RESID 480 (E): 0.232 -0.154 1.228 1.089 -0.353 0.169 RESID 481 (I): -1.540 0.469 0.337 -0.510 1.229 0.702 RESID 482 (T): 1.000 -0.341 0.646 0.002 -1.015 -0.341 RESID 483 (G): -1.463 ----- 1.442 -1.221 ----- 0.303 RESID 484 (L): -2.194 0.269 0.884 -0.848 0.488 -0.397 RESID 485 (H): 2.148 -0.083 0.126 2.033 -0.717 0.455 RESID 486 (D): -0.815 0.207 -1.339 -1.517 0.791 -0.223 RESID 487 (V): -1.194 -0.488 0.674 2.351 1.129 0.394 RESID 488 (P): ----- 0.247 -2.969 0.126 -0.334 ----- RESID 489 (Q): -3.302 -0.051 0.818 -0.133 -0.071 0.243 RESID 490 (A): -3.313 -0.542 0.612 1.267 -0.947 0.045 RESID 491 (G): 0.786 ----- 0.864 -0.104 ----- 0.323 RESID 492 (D): 1.338 -0.197 0.647 1.761 -0.728 0.493 RESID 493 (R): 2.264 -0.195 2.013 0.243 -1.484 0.514 RESID 494 (F): 2.913 0.966 0.645 -1.236 2.349 -0.262 RESID 495 (M): -1.498 0.321 0.577 0.690 0.580 -0.272 RESID 496 (V): -4.685 0.444 1.724 0.961 1.268 -0.394 RESID 497 (F): -0.868 0.129 0.310 -0.443 0.878 -0.152 RESID 498 (E): -6.114 0.515 1.606 1.613 -2.208 1.002 RESID 499 (D): -5.223 0.348 ----- -2.237 0.961 -0.236 RESID 500 (E): 3.605 0.203 -1.219 -0.682 0.839 0.758 RESID 501 (K): 0.501 0.756 -0.396 -0.593 0.186 0.139 RESID 502 (K): 3.381 0.075 -1.218 -1.774 0.699 0.467 RESID 503 (A): -0.864 -0.280 -1.568 -0.786 0.298 0.397 RESID 504 (R): -0.676 -0.360 -1.602 -1.239 0.048 -0.347 RESID 505 (Q): 1.216 0.623 -0.181 -1.042 1.009 0.134 RESID 506 (I): 4.823 0.076 0.806 0.803 -0.240 0.689 RESID 507 (G): 6.877 ----- 0.268 1.349 ----- 0.673 RESID 508 (E): 4.736 0.492 1.454 -0.206 1.589 -0.205 RESID 509 (A): 5.484 -0.071 2.757 1.507 -1.725 0.518 RESID 510 (R): 0.858 0.057 -0.524 0.910 -0.259 -0.199 RESID 511 (A): -1.167 ----- 0.566 0.631 1.108 0.009 RESID 512 (Q): -3.081 -0.142 -0.285 0.798 -1.154 -0.032 RESID 513 (R): 1.997 -0.143 -0.664 -0.724 0.034 -0.272 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 105 Average Difference: -0.103 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 120 Average Difference: -0.060 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 110 Average Difference: -0.052 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 112 Average Difference: -0.270 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 99 Average Difference: -0.157 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 105 Average Difference: -0.088 +/- 0.516 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.271 -0.372 RESID 401 (I): C 171.766 171.766 174.987 -3.221 RESID 401 (I): CA 60.690 60.690 61.780 -1.090 RESID 401 (I): CB 38.966 38.966 39.300 -0.334 RESID 402 (L): N 126.710 126.710 121.168 5.542 RESID 402 (L): HA 4.481 4.481 4.560 -0.079 RESID 402 (L): C 176.274 176.274 176.664 -0.390 RESID 402 (L): CA 55.116 55.116 54.529 0.587 RESID 402 (L): CB 42.739 42.739 42.461 0.278 RESID 402 (L): H 8.534 8.534 7.987 0.547 RESID 403 (L): N 125.297 125.297 118.380 6.917 RESID 403 (L): HA 4.416 4.416 4.071 0.345 RESID 403 (L): C 177.291 177.291 176.081 1.210 RESID 403 (L): CA 55.240 55.240 55.719 -0.479 RESID 403 (L): CB 42.533 42.533 41.861 0.672 RESID 403 (L): H 8.549 8.549 8.067 0.482 RESID 404 (V): N 121.507 121.507 117.695 3.812 RESID 404 (V): HA 4.133 4.133 4.303 -0.170 RESID 404 (V): C 176.497 176.497 175.775 0.722 RESID 404 (V): CA 62.923 62.923 62.665 0.258 RESID 404 (V): CB 32.845 32.845 32.773 0.072 RESID 404 (V): H 8.245 8.245 8.164 0.081 RESID 405 (S): N 118.255 118.255 120.664 -2.409 RESID 405 (S): HA 4.461 4.461 4.410 0.051 RESID 405 (S): C 175.239 175.239 174.159 1.080 RESID 405 (S): CA 58.912 58.912 58.726 0.186 RESID 405 (S): CB 63.797 63.797 63.015 0.782 RESID 405 (S): H 8.364 8.364 8.203 0.161 RESID 406 (E): N 122.679 122.679 127.433 -4.754 RESID 406 (E): HA 4.337 4.337 4.303 0.034 RESID 406 (E): C 176.278 176.278 176.056 0.222 RESID 406 (E): CA 56.211 56.211 56.568 -0.357 RESID 406 (E): CB 30.577 30.577 28.231 2.346 RESID 406 (E): H 8.373 8.373 8.813 -0.440 RESID 407 (M): N 122.781 122.781 122.558 0.223 RESID 407 (M): C 176.304 176.304 176.139 0.165 RESID 407 (M): CA 56.496 56.496 56.567 -0.071 RESID 407 (M): CB 32.794 32.794 33.443 -0.649 RESID 407 (M): H 8.413 8.413 8.351 0.062 RESID 408 (E): N 123.670 123.670 118.461 5.209 RESID 408 (E): C 175.311 175.311 174.764 0.547 RESID 408 (E): CA 56.228 56.228 55.193 1.035 RESID 408 (E): CB 33.082 33.082 32.262 0.820 RESID 408 (E): H 8.323 8.323 7.751 0.572 RESID 409 (E): N 122.724 122.724 121.196 1.528 RESID 409 (E): HA 4.155 4.155 4.677 -0.522 RESID 409 (E): C 177.262 177.262 175.453 1.809 RESID 409 (E): CA 56.593 56.593 56.107 0.486 RESID 409 (E): CB 30.282 30.282 31.331 -1.049 RESID 409 (E): H 8.471 8.471 8.678 -0.207 RESID 410 (L): N 121.404 121.404 123.260 -1.856 RESID 410 (L): HA 4.249 4.249 4.527 -0.278 RESID 410 (L): C 177.925 177.925 176.652 1.273 RESID 410 (L): CA 56.119 56.119 54.812 1.307 RESID 410 (L): CB 42.249 42.249 42.727 -0.478 RESID 410 (L): H 8.100 8.100 8.436 -0.336 RESID 411 (K): N 119.826 119.826 118.504 1.322 RESID 411 (K): HA 4.227 4.227 4.400 -0.173 RESID 411 (K): C 176.632 176.632 176.497 0.135 RESID 411 (K): CA 56.971 56.971 55.203 1.768 RESID 411 (K): CB 32.728 32.728 32.526 0.202 RESID 411 (K): H 7.962 7.962 8.128 -0.166 RESID 412 (A): N 122.563 122.563 124.444 -1.881 RESID 412 (A): HA 4.310 4.310 4.314 -0.004 RESID 412 (A): C 177.179 177.179 176.070 1.109 RESID 412 (A): CA 52.622 52.622 51.967 0.655 RESID 412 (A): CB 19.242 19.242 18.778 0.464 RESID 412 (A): H 7.977 7.977 8.058 -0.081 RESID 413 (N): N 118.010 118.010 120.810 -2.800 RESID 413 (N): HA 4.977 4.977 4.527 0.450 RESID 413 (N): C 173.661 173.661 173.816 -0.155 RESID 413 (N): CA 51.441 51.441 53.575 -2.134 RESID 413 (N): CB 39.319 39.319 36.802 2.517 RESID 413 (N): H 8.158 8.158 8.006 0.152 RESID 414 (P): HA 4.463 4.463 4.349 0.114 RESID 414 (P): C 177.000 177.000 177.492 -0.492 RESID 414 (P): CA 63.826 63.826 65.034 -1.208 RESID 414 (P): CB 32.296 32.296 31.928 0.368 RESID 415 (N): N 117.466 117.466 116.603 0.863 RESID 415 (N): HA 4.766 4.766 4.686 0.080 RESID 415 (N): C 174.947 174.947 176.632 -1.685 RESID 415 (N): CA 53.594 53.594 53.981 -0.387 RESID 415 (N): CB 38.968 38.968 38.612 0.356 RESID 415 (N): H 8.493 8.493 8.095 0.398 RESID 416 (R): N 121.674 121.674 116.011 5.663 RESID 416 (R): C 176.283 176.283 176.145 0.138 RESID 416 (R): H 8.380 8.380 8.531 -0.151 RESID 417 (R): CA 56.858 56.858 57.566 -0.708 RESID 418 (A): N 121.563 121.563 120.626 0.937 RESID 418 (A): HA 5.141 5.141 4.280 0.861 RESID 418 (A): C 176.129 176.129 175.889 0.240 RESID 418 (A): CA 52.411 52.411 52.693 -0.282 RESID 418 (A): CB 20.792 20.792 18.963 1.829 RESID 418 (A): H 7.802 7.802 8.116 -0.314 RESID 419 (V): N 112.963 112.963 111.048 1.915 RESID 419 (V): HA 4.578 4.578 4.568 0.010 RESID 419 (V): C 174.798 174.798 174.534 0.264 RESID 419 (V): CA 59.040 59.040 59.561 -0.521 RESID 419 (V): CB 36.746 36.746 35.748 0.998 RESID 419 (V): H 8.094 8.094 7.109 0.985 RESID 420 (G): N 108.327 108.327 109.324 -0.997 RESID 420 (G): C 172.607 172.607 173.000 -0.393 RESID 420 (G): CA 47.293 47.293 43.434 3.859 RESID 420 (G): H 6.735 6.735 8.672 -1.937 RESID 421 (T): N 115.084 115.084 117.548 -2.464 RESID 421 (T): HA 5.538 5.538 5.314 0.224 RESID 421 (T): C 173.094 173.094 174.527 -1.433 RESID 421 (T): CA 60.284 60.284 61.298 -1.014 RESID 421 (T): CB 72.626 72.626 70.681 1.945 RESID 421 (T): H 8.493 8.493 8.131 0.362 RESID 422 (V): N 123.561 123.561 124.546 -0.985 RESID 422 (V): HA 4.289 4.289 4.049 0.240 RESID 422 (V): C 176.668 176.668 175.937 0.731 RESID 422 (V): CA 62.373 62.373 62.295 0.078 RESID 422 (V): CB 32.604 32.604 31.689 0.915 RESID 422 (V): H 8.909 8.909 8.571 0.338 RESID 423 (I): N 129.529 129.529 121.608 7.921 RESID 423 (I): HA 4.191 4.191 4.324 -0.133 RESID 423 (I): C 175.489 175.489 176.019 -0.530 RESID 423 (I): CA 62.701 62.701 62.496 0.205 RESID 423 (I): CB 38.543 38.543 39.277 -0.734 RESID 423 (I): H 9.484 9.484 8.854 0.630 RESID 424 (E): N 115.134 115.134 117.515 -2.381 RESID 424 (E): HA 4.577 4.577 4.655 -0.078 RESID 424 (E): C 172.808 172.808 173.952 -1.144 RESID 424 (E): CA 55.145 55.145 55.145 0.000 RESID 424 (E): CB 32.739 32.739 32.771 -0.032 RESID 424 (E): H 7.507 7.507 7.865 -0.358 RESID 425 (A): N 123.872 123.872 123.826 0.046 RESID 425 (A): HA 5.054 5.054 4.921 0.133 RESID 425 (A): C 174.981 174.981 175.882 -0.901 RESID 425 (A): CA 52.580 52.580 51.258 1.322 RESID 425 (A): CB 23.205 23.205 21.646 1.559 RESID 425 (A): H 8.786 8.786 8.319 0.467 RESID 426 (K): N 116.507 116.507 122.570 -6.063 RESID 426 (K): HA 4.642 4.642 4.718 -0.076 RESID 426 (K): C 172.964 172.964 174.005 -1.041 RESID 426 (K): CA 55.610 55.610 55.302 0.308 RESID 426 (K): CB 35.341 35.341 34.853 0.488 RESID 426 (K): H 8.811 8.811 8.604 0.207 RESID 427 (L): N 121.403 121.403 117.142 4.261 RESID 427 (L): HA 4.336 4.336 4.624 -0.288 RESID 427 (L): C 175.174 175.174 175.486 -0.312 RESID 427 (L): CA 54.409 54.409 54.193 0.216 RESID 427 (L): CB 42.304 42.304 42.944 -0.640 RESID 427 (L): H 8.679 8.679 8.269 0.410 RESID 428 (D): N 129.184 129.184 122.138 7.046 RESID 428 (D): HA 4.869 4.869 4.837 0.032 RESID 428 (D): C 176.706 176.706 176.680 0.026 RESID 428 (D): CA 53.081 53.081 52.780 0.301 RESID 428 (D): CB 44.915 44.915 43.711 1.204 RESID 428 (D): H 7.866 7.866 7.976 -0.110 RESID 429 (K): N 128.220 128.220 126.691 1.529 RESID 429 (K): HA 3.934 3.934 4.142 -0.208 RESID 429 (K): C 177.139 177.139 176.919 0.220 RESID 429 (K): CA 59.722 59.722 57.915 1.807 RESID 429 (K): CB 32.136 32.136 31.952 0.184 RESID 429 (K): H 9.075 9.075 8.869 0.206 RESID 430 (G): N 106.130 106.130 107.894 -1.764 RESID 430 (G): C 175.537 175.537 174.769 0.768 RESID 430 (G): CA 45.719 45.719 45.132 0.587 RESID 430 (G): H 8.404 8.404 8.628 -0.224 RESID 431 (R): N 118.497 118.497 119.804 -1.307 RESID 431 (R): HA 4.473 4.473 4.334 0.139 RESID 431 (R): C 176.815 176.815 176.362 0.453 RESID 431 (R): CA 56.791 56.791 56.416 0.376 RESID 431 (R): CB 32.896 32.896 31.241 1.655 RESID 431 (R): H 8.565 8.565 8.790 -0.225 RESID 432 (G): N 110.434 110.434 107.119 3.315 RESID 432 (G): C 171.330 171.330 171.915 -0.585 RESID 432 (G): CA 44.341 44.341 44.148 0.193 RESID 432 (G): H 8.430 8.430 7.481 0.949 RESID 433 (P): HA 4.473 4.473 4.388 0.085 RESID 433 (P): C 176.837 176.837 175.967 0.870 RESID 433 (P): CA 64.075 64.075 63.572 0.503 RESID 433 (P): CB 32.588 32.588 31.198 1.390 RESID 434 (V): N 125.536 125.536 119.776 5.760 RESID 434 (V): HA 4.847 4.847 5.217 -0.370 RESID 434 (V): C 174.210 174.210 174.134 0.076 RESID 434 (V): CA 60.942 60.942 58.883 2.059 RESID 434 (V): CB 35.629 35.629 35.446 0.183 RESID 434 (V): H 9.393 9.393 8.243 1.150 RESID 435 (A): N 122.274 122.274 124.279 -2.005 RESID 435 (A): HA 5.141 5.141 4.999 0.142 RESID 435 (A): C 175.185 175.185 175.878 -0.693 RESID 435 (A): CA 50.583 50.583 51.392 -0.809 RESID 435 (A): CB 23.358 23.358 21.826 1.532 RESID 435 (A): H 7.862 7.862 8.294 -0.432 RESID 436 (T): N 120.389 120.389 122.900 -2.511 RESID 436 (T): HA 5.075 5.075 5.316 -0.241 RESID 436 (T): C 173.384 173.384 174.054 -0.670 RESID 436 (T): CA 62.266 62.266 61.891 0.375 RESID 436 (T): CB 68.601 68.601 69.514 -0.913 RESID 436 (T): H 9.300 9.300 8.599 0.701 RESID 437 (L): N 129.246 129.246 123.856 5.390 RESID 437 (L): HA 4.963 4.963 5.183 -0.220 RESID 437 (L): C 174.427 174.427 173.829 0.598 RESID 437 (L): CA 53.254 53.254 52.690 0.564 RESID 437 (L): CB 43.704 43.704 44.928 -1.224 RESID 437 (L): H 9.741 9.741 9.326 0.415 RESID 438 (L): N 121.565 121.565 121.830 -0.265 RESID 438 (L): HA 4.498 4.498 5.079 -0.581 RESID 438 (L): C 176.449 176.449 175.226 1.223 RESID 438 (L): CA 53.668 53.668 52.998 0.669 RESID 438 (L): CB 44.206 44.206 43.139 1.067 RESID 438 (L): H 9.071 9.071 8.930 0.141 RESID 439 (V): N 129.389 129.389 126.748 2.641 RESID 439 (V): HA 3.884 3.884 4.352 -0.468 RESID 439 (V): C 176.014 176.014 174.857 1.157 RESID 439 (V): CA 64.536 64.536 63.065 1.471 RESID 439 (V): CB 31.478 31.478 33.374 -1.896 RESID 439 (V): H 8.876 8.876 8.194 0.682 RESID 440 (Q): N 127.140 127.140 126.974 0.166 RESID 440 (Q): HA 4.563 4.563 4.415 0.148 RESID 440 (Q): C 175.808 175.808 176.411 -0.603 RESID 440 (Q): CA 56.943 56.943 56.985 -0.042 RESID 440 (Q): CB 30.785 30.785 29.670 1.115 RESID 440 (Q): H 9.668 9.668 8.769 0.899 RESID 441 (A): N 121.269 121.269 120.465 0.804 RESID 441 (A): HA 4.457 4.457 4.187 0.270 RESID 441 (A): C 175.327 175.327 177.316 -1.989 RESID 441 (A): CA 52.156 52.156 53.854 -1.698 RESID 441 (A): CB 22.033 22.033 18.982 3.051 RESID 441 (A): H 7.953 7.953 8.047 -0.094 RESID 442 (G): N 107.036 107.036 101.520 5.516 RESID 442 (G): C 171.699 171.699 173.726 -2.027 RESID 442 (G): CA 44.880 44.880 45.465 -0.585 RESID 442 (G): H 8.432 8.432 7.936 0.496 RESID 443 (T): N 110.749 110.749 116.545 -5.796 RESID 443 (T): HA 5.415 5.415 4.655 0.760 RESID 443 (T): C 173.088 173.088 173.097 -0.009 RESID 443 (T): CA 61.276 61.276 61.899 -0.623 RESID 443 (T): CB 72.206 72.206 72.605 -0.399 RESID 443 (T): H 7.749 7.749 7.973 -0.224 RESID 444 (L): N 130.790 130.790 124.897 5.893 RESID 444 (L): HA 4.547 4.547 4.777 -0.230 RESID 444 (L): C 174.350 174.350 174.713 -0.363 RESID 444 (L): CA 53.849 53.849 53.730 0.119 RESID 444 (L): CB 46.043 46.043 45.082 0.961 RESID 444 (L): H 9.181 9.181 9.169 0.012 RESID 445 (K): N 125.446 125.446 123.433 2.013 RESID 445 (K): HA 5.111 5.111 5.039 0.072 RESID 445 (K): C 176.354 176.354 175.590 0.764 RESID 445 (K): CA 55.145 55.145 54.544 0.601 RESID 445 (K): CB 35.861 35.861 37.018 -1.157 RESID 445 (K): H 9.093 9.093 8.436 0.657 RESID 446 (V): N 119.855 119.855 121.067 -1.212 RESID 446 (V): HA 3.399 3.399 3.932 -0.533 RESID 446 (V): C 176.855 176.855 176.144 0.711 RESID 446 (V): CA 65.721 65.721 63.305 2.416 RESID 446 (V): CB 31.829 31.829 31.117 0.712 RESID 446 (V): H 7.610 7.610 8.756 -1.146 RESID 447 (G): N 116.956 116.956 115.502 1.454 RESID 447 (G): C 174.492 174.492 174.250 0.242 RESID 447 (G): CA 44.692 44.692 44.972 -0.280 RESID 447 (G): H 9.215 9.215 9.032 0.183 RESID 448 (D): N 123.061 123.061 123.178 -0.117 RESID 448 (D): HA 4.990 4.990 5.164 -0.174 RESID 448 (D): C 174.800 174.800 174.220 0.580 RESID 448 (D): CA 53.729 53.729 52.469 1.260 RESID 448 (D): CB 40.529 40.529 41.753 -1.224 RESID 448 (D): H 8.114 8.114 7.764 0.350 RESID 449 (P): HA 5.053 5.053 5.094 -0.041 RESID 449 (P): C 175.965 175.965 176.435 -0.470 RESID 449 (P): CA 62.189 62.189 62.900 -0.711 RESID 449 (P): CB 31.562 31.562 32.402 -0.840 RESID 450 (I): N 119.436 119.436 115.437 3.999 RESID 450 (I): HA 5.297 5.297 5.207 0.090 RESID 450 (I): C 173.654 173.654 174.479 -0.825 RESID 450 (I): CA 59.550 59.550 59.342 0.208 RESID 450 (I): CB 43.329 43.329 43.028 0.301 RESID 450 (I): H 8.655 8.655 8.962 -0.307 RESID 451 (V): N 124.081 124.081 122.541 1.540 RESID 451 (V): HA 4.667 4.667 4.559 0.108 RESID 451 (V): C 175.310 175.310 174.866 0.444 RESID 451 (V): CA 61.888 61.888 61.510 0.378 RESID 451 (V): CB 34.196 34.196 33.323 0.873 RESID 451 (V): H 8.634 8.634 9.093 -0.459 RESID 452 (V): N 124.711 124.711 127.151 -2.440 RESID 452 (V): HA 4.892 4.892 4.667 0.225 RESID 452 (V): C 174.357 174.357 177.078 -2.721 RESID 452 (V): CA 59.552 59.552 60.334 -0.782 RESID 452 (V): CB 33.000 33.000 33.459 -0.459 RESID 452 (V): H 8.188 8.188 8.980 -0.792 RESID 453 (G): N 115.346 115.346 110.098 5.248 RESID 453 (G): C 175.882 175.882 174.272 1.610 RESID 453 (G): CA 47.190 47.190 46.737 0.453 RESID 453 (G): H 8.624 8.624 8.318 0.306 RESID 454 (T): N 118.350 118.350 114.769 3.581 RESID 454 (T): HA 4.542 4.542 3.898 0.644 RESID 454 (T): C 174.449 174.449 173.950 0.499 RESID 454 (T): CA 61.494 61.494 64.509 -3.015 RESID 454 (T): CB 69.003 69.003 68.453 0.550 RESID 454 (T): H 9.178 9.178 8.399 0.779 RESID 455 (T): N 118.515 118.515 118.493 0.022 RESID 455 (T): HA 5.069 5.069 4.621 0.448 RESID 455 (T): C 172.905 172.905 172.648 0.257 RESID 455 (T): CA 60.249 60.249 61.187 -0.938 RESID 455 (T): CB 70.321 70.321 70.814 -0.493 RESID 455 (T): H 8.861 8.861 7.367 1.494 RESID 456 (Y): N 118.020 118.020 123.092 -5.072 RESID 456 (Y): HA 5.469 5.469 5.356 0.113 RESID 456 (Y): C 173.540 173.540 174.469 -0.929 RESID 456 (Y): CA 56.060 56.060 55.020 1.040 RESID 456 (Y): CB 40.429 40.429 40.601 -0.172 RESID 456 (Y): H 8.963 8.963 8.310 0.653 RESID 457 (G): N 105.066 105.066 107.451 -2.385 RESID 457 (G): C 171.432 171.432 171.903 -0.471 RESID 457 (G): CA 45.962 45.962 45.690 0.272 RESID 457 (G): H 8.628 8.628 9.162 -0.534 RESID 458 (R): N 122.757 122.757 119.713 3.044 RESID 458 (R): HA 5.177 5.177 5.159 0.018 RESID 458 (R): C 175.536 175.536 174.600 0.936 RESID 458 (R): CA 54.985 54.985 55.007 -0.022 RESID 458 (R): CB 32.991 32.991 34.844 -1.853 RESID 458 (R): H 7.718 7.718 8.474 -0.756 RESID 459 (V): N 122.971 122.971 126.346 -3.375 RESID 459 (V): HA 3.794 3.794 4.577 -0.783 RESID 459 (V): C 177.039 177.039 176.380 0.659 RESID 459 (V): CA 64.846 64.846 63.831 1.015 RESID 459 (V): CB 31.687 31.687 31.423 0.264 RESID 459 (V): H 8.537 8.537 8.793 -0.256 RESID 460 (R): N 132.495 132.495 130.368 2.127 RESID 460 (R): HA 4.406 4.406 4.494 -0.088 RESID 460 (R): C 175.346 175.346 175.246 0.100 RESID 460 (R): CA 57.357 57.357 57.286 0.071 RESID 460 (R): CB 30.860 30.860 31.980 -1.120 RESID 460 (R): H 8.795 8.795 8.804 -0.009 RESID 461 (A): N 119.625 119.625 118.568 1.057 RESID 461 (A): HA 4.442 4.442 4.531 -0.089 RESID 461 (A): C 174.955 174.955 175.336 -0.381 RESID 461 (A): CA 51.575 51.575 50.925 0.650 RESID 461 (A): CB 21.596 21.596 21.672 -0.076 RESID 461 (A): H 7.486 7.486 8.296 -0.810 RESID 462 (M): N 118.846 118.846 122.804 -3.958 RESID 462 (M): HA 5.278 5.278 4.783 0.495 RESID 462 (M): C 174.393 174.393 174.214 0.179 RESID 462 (M): CA 55.208 55.208 53.987 1.221 RESID 462 (M): CB 37.847 37.847 35.408 2.439 RESID 462 (M): H 8.608 8.608 8.612 -0.004 RESID 463 (V): N 121.950 121.950 128.305 -6.355 RESID 463 (V): HA 4.975 4.975 4.855 0.120 RESID 463 (V): C 175.852 175.852 174.722 1.130 RESID 463 (V): CA 60.262 60.262 60.384 -0.122 RESID 463 (V): CB 35.492 35.492 33.513 1.979 RESID 463 (V): H 8.768 8.768 9.160 -0.392 RESID 464 (N): N 123.438 123.438 125.291 -1.853 RESID 464 (N): HA 5.032 5.032 4.994 0.038 RESID 464 (N): C 176.659 176.659 176.026 0.633 RESID 464 (N): CA 51.436 51.436 51.835 -0.399 RESID 464 (N): CB 39.095 39.095 40.453 -1.358 RESID 464 (N): H 8.765 8.765 8.680 0.085 RESID 465 (D): N 117.873 117.873 119.065 -1.192 RESID 465 (D): HA 4.395 4.395 4.430 -0.035 RESID 465 (D): C 177.198 177.198 177.591 -0.393 RESID 465 (D): CA 56.335 56.335 56.773 -0.438 RESID 465 (D): CB 39.901 39.901 40.621 -0.720 RESID 465 (D): H 9.043 9.043 8.468 0.575 RESID 466 (S): N 114.151 114.151 112.805 1.346 RESID 466 (S): HA 4.703 4.703 4.448 0.255 RESID 466 (S): C 174.942 174.942 175.268 -0.326 RESID 466 (S): CA 58.281 58.281 58.868 -0.587 RESID 466 (S): CB 63.943 63.943 64.103 -0.160 RESID 466 (S): H 7.811 7.811 8.542 -0.731 RESID 467 (G): N 109.342 109.342 107.421 1.921 RESID 467 (G): C 174.075 174.075 173.782 0.293 RESID 467 (G): CA 45.700 45.700 45.193 0.507 RESID 467 (G): H 8.317 8.317 8.070 0.247 RESID 468 (R): N 120.971 120.971 119.344 1.627 RESID 468 (R): HA 4.461 4.461 4.452 0.009 RESID 468 (R): C 175.624 175.624 175.301 0.323 RESID 468 (R): CA 55.003 55.003 54.468 0.534 RESID 468 (R): CB 31.231 31.231 31.039 0.192 RESID 468 (R): H 7.861 7.861 7.820 0.041 RESID 469 (R): N 123.800 123.800 125.423 -1.623 RESID 469 (R): HA 4.861 4.861 5.053 -0.192 RESID 469 (R): C 177.027 177.027 175.952 1.075 RESID 469 (R): CA 56.566 56.566 56.149 0.417 RESID 469 (R): CB 30.274 30.274 30.479 -0.204 RESID 469 (R): H 8.631 8.631 8.506 0.125 RESID 470 (V): N 117.176 117.176 123.007 -5.831 RESID 470 (V): HA 4.772 4.772 4.761 0.011 RESID 470 (V): C 175.117 175.117 174.170 0.947 RESID 470 (V): CA 59.521 59.521 59.457 0.064 RESID 470 (V): CB 35.763 35.763 35.800 -0.037 RESID 470 (V): H 8.283 8.283 8.773 -0.490 RESID 471 (K): N 118.230 118.230 116.501 1.729 RESID 471 (K): HA 4.541 4.541 4.460 0.081 RESID 471 (K): C 176.123 176.123 175.733 0.390 RESID 471 (K): CA 56.730 56.730 57.112 -0.382 RESID 471 (K): CB 34.015 34.015 33.604 0.411 RESID 471 (K): H 8.757 8.757 8.236 0.521 RESID 472 (E): N 115.807 115.807 118.639 -2.832 RESID 472 (E): HA 5.285 5.285 5.023 0.262 RESID 472 (E): C 173.673 173.673 174.499 -0.826 RESID 472 (E): CA 54.554 54.554 55.062 -0.507 RESID 472 (E): CB 33.394 33.394 32.944 0.450 RESID 472 (E): H 7.447 7.447 7.513 -0.066 RESID 473 (A): N 123.402 123.402 125.011 -1.609 RESID 473 (A): HA 4.752 4.752 4.751 0.001 RESID 473 (A): C 175.198 175.198 175.364 -0.166 RESID 473 (A): CA 52.284 52.284 51.351 0.933 RESID 473 (A): CB 23.482 23.482 23.085 0.397 RESID 473 (A): H 9.133 9.133 8.969 0.164 RESID 474 (G): N 111.104 111.104 108.463 2.641 RESID 474 (G): C 170.713 170.713 172.322 -1.609 RESID 474 (G): CA 43.689 43.689 42.071 1.618 RESID 474 (G): H 7.946 7.946 8.603 -0.657 RESID 475 (P): HA 4.311 4.311 4.513 -0.202 RESID 475 (P): C 177.714 177.714 176.885 0.829 RESID 475 (P): CA 63.737 63.737 63.160 0.577 RESID 475 (P): CB 32.731 32.731 32.096 0.635 RESID 476 (S): N 112.937 112.937 111.001 1.936 RESID 476 (S): HA 4.112 4.112 4.079 0.033 RESID 476 (S): C 173.248 173.248 173.424 -0.176 RESID 476 (S): CA 60.499 60.499 59.927 0.572 RESID 476 (S): CB 62.436 62.436 61.583 0.853 RESID 476 (S): H 8.696 8.696 9.007 -0.311 RESID 477 (M): N 121.086 121.086 120.197 0.889 RESID 477 (M): HA 4.998 4.998 4.979 0.019 RESID 477 (M): CA 53.511 53.511 53.062 0.449 RESID 477 (M): CB 34.476 34.476 35.739 -1.263 RESID 477 (M): H 8.033 8.033 7.517 0.516 RESID 478 (P): HA 5.390 5.390 5.322 0.068 RESID 478 (P): C 177.707 177.707 176.004 1.703 RESID 478 (P): CA 62.194 62.194 62.331 -0.137 RESID 478 (P): CB 31.662 31.662 31.476 0.186 RESID 479 (V): N 116.453 116.453 115.863 0.590 RESID 479 (V): HA 4.948 4.948 4.842 0.106 RESID 479 (V): C 173.456 173.456 173.572 -0.116 RESID 479 (V): CA 58.807 58.807 59.365 -0.558 RESID 479 (V): CB 36.283 36.283 36.367 -0.084 RESID 479 (V): H 8.824 8.824 8.889 -0.065 RESID 480 (E): N 124.770 124.770 123.093 1.677 RESID 480 (E): HA 5.167 5.167 5.362 -0.195 RESID 480 (E): C 177.424 177.424 175.973 1.451 RESID 480 (E): CA 55.139 55.139 54.027 1.112 RESID 480 (E): CB 31.745 31.745 32.320 -0.575 RESID 480 (E): H 9.124 9.124 9.091 0.033 RESID 481 (I): N 120.936 120.936 122.664 -1.728 RESID 481 (I): HA 5.706 5.706 5.280 0.426 RESID 481 (I): C 175.572 175.572 175.122 0.450 RESID 481 (I): CA 58.807 58.807 59.413 -0.606 RESID 481 (I): CB 42.002 42.002 40.712 1.290 RESID 481 (I): H 9.392 9.392 8.902 0.490 RESID 482 (T): N 110.801 110.801 109.491 1.310 RESID 482 (T): HA 4.879 4.879 5.052 -0.173 RESID 482 (T): C 175.338 175.338 174.975 0.363 RESID 482 (T): CA 59.659 59.659 60.038 -0.379 RESID 482 (T): CB 71.259 71.259 72.061 -0.801 RESID 482 (T): H 7.750 7.750 7.853 -0.103 RESID 483 (G): N 107.028 107.028 108.436 -1.408 RESID 483 (G): C 175.915 175.915 173.822 2.093 RESID 483 (G): CA 44.838 44.838 46.045 -1.207 RESID 483 (G): H 9.118 9.118 9.018 0.100 RESID 484 (L): N 119.085 119.085 121.315 -2.230 RESID 484 (L): HA 4.438 4.438 4.317 0.121 RESID 484 (L): C 177.210 177.210 176.531 0.679 RESID 484 (L): CA 54.843 54.843 54.900 -0.057 RESID 484 (L): CB 42.905 42.905 42.583 0.322 RESID 484 (L): H 7.635 7.635 8.149 -0.514 RESID 485 (H): N 117.566 117.566 115.790 1.776 RESID 485 (H): HA 4.206 4.206 4.280 -0.074 RESID 485 (H): C 173.625 173.625 173.648 -0.023 RESID 485 (H): CA 58.759 58.759 57.013 1.746 RESID 485 (H): CB 28.844 28.844 29.557 -0.713 RESID 485 (H): H 8.685 8.685 8.270 0.415 RESID 486 (D): N 115.776 115.776 116.666 -0.890 RESID 486 (D): HA 4.821 4.821 4.716 0.105 RESID 486 (D): C 172.539 172.539 174.085 -1.546 RESID 486 (D): CA 51.249 51.249 52.502 -1.253 RESID 486 (D): CB 44.172 44.172 43.437 0.735 RESID 486 (D): H 7.558 7.558 7.836 -0.278 RESID 487 (V): N 119.107 119.107 120.615 -1.508 RESID 487 (V): HA 3.923 3.923 4.308 -0.385 RESID 487 (V): C 175.504 175.504 174.514 0.990 RESID 487 (V): CA 61.101 61.101 60.286 0.815 RESID 487 (V): CB 32.566 32.566 32.065 0.501 RESID 487 (V): H 8.694 8.694 8.328 0.366 RESID 488 (P): HA 4.848 4.848 4.534 0.314 RESID 488 (P): C 172.542 172.542 175.572 -3.030 RESID 488 (P): CA 62.379 62.379 62.135 0.244 RESID 488 (P): CB 32.218 32.218 32.532 -0.314 RESID 489 (Q): N 115.692 115.692 118.417 -2.725 RESID 489 (Q): HA 4.471 4.471 4.493 -0.022 RESID 489 (Q): C 175.929 175.929 175.272 0.657 RESID 489 (Q): CA 54.200 54.200 54.617 -0.417 RESID 489 (Q): CB 31.296 31.296 31.047 0.249 RESID 489 (Q): H 8.688 8.688 8.515 0.173 RESID 490 (A): N 124.403 124.403 129.565 -5.162 RESID 490 (A): HA 3.654 3.654 4.216 -0.562 RESID 490 (A): C 178.604 178.604 177.619 0.985 RESID 490 (A): CA 53.976 53.976 52.783 1.193 RESID 490 (A): CB 17.894 17.894 18.507 -0.613 RESID 490 (A): H 8.660 8.660 8.682 -0.022 RESID 491 (G): N 112.651 112.651 113.657 -1.006 RESID 491 (G): C 174.870 174.870 174.342 0.528 RESID 491 (G): CA 44.979 44.979 44.685 0.294 RESID 491 (G): H 9.116 9.116 8.504 0.612 RESID 492 (D): N 121.686 121.686 120.680 1.006 RESID 492 (D): HA 4.602 4.602 4.817 -0.215 RESID 492 (D): C 175.548 175.548 174.858 0.690 RESID 492 (D): CA 55.636 55.636 53.885 1.751 RESID 492 (D): CB 41.879 41.879 42.273 -0.394 RESID 492 (D): H 8.171 8.171 7.828 0.343 RESID 493 (R): N 119.848 119.848 118.208 1.640 RESID 493 (R): HA 5.116 5.116 5.483 -0.367 RESID 493 (R): C 176.668 176.668 174.791 1.877 RESID 493 (R): CA 54.893 54.893 54.598 0.295 RESID 493 (R): CB 31.540 31.540 32.175 -0.635 RESID 493 (R): H 8.863 8.863 8.349 0.514 RESID 494 (F): N 119.514 119.514 120.656 -1.142 RESID 494 (F): HA 6.168 6.168 5.547 0.621 RESID 494 (F): C 173.470 173.470 173.054 0.416 RESID 494 (F): CA 54.772 54.772 54.958 -0.186 RESID 494 (F): CB 45.207 45.207 42.930 2.277 RESID 494 (F): H 8.565 8.565 9.351 -0.786 RESID 495 (M): N 118.693 118.693 121.192 -2.499 RESID 495 (M): HA 5.158 5.158 4.641 0.517 RESID 495 (M): C 174.326 174.326 173.861 0.465 RESID 495 (M): CA 55.320 55.320 53.811 1.509 RESID 495 (M): CB 37.170 37.170 36.495 0.675 RESID 495 (M): H 8.951 8.951 9.274 -0.323 RESID 496 (V): N 123.902 123.902 126.256 -2.354 RESID 496 (V): HA 4.869 4.869 4.292 0.577 RESID 496 (V): C 175.617 175.617 174.342 1.275 RESID 496 (V): CA 62.391 62.391 61.758 0.633 RESID 496 (V): CB 33.351 33.351 33.612 -0.261 RESID 496 (V): H 8.244 8.244 8.319 -0.075 RESID 497 (F): N 126.640 126.640 129.164 -2.524 RESID 497 (F): HA 4.857 4.857 4.717 0.140 RESID 497 (F): C 174.282 174.282 173.625 0.657 RESID 497 (F): CA 57.527 57.527 57.069 0.458 RESID 497 (F): CB 42.877 42.877 40.656 2.221 RESID 497 (F): H 8.247 8.247 8.705 -0.458 RESID 498 (E): N 120.485 120.485 126.335 -5.850 RESID 498 (E): HA 4.274 4.274 4.303 -0.029 RESID 498 (E): C 175.443 175.443 173.638 1.805 RESID 498 (E): CA 57.167 57.167 54.773 2.394 RESID 498 (E): CB 29.824 29.824 31.854 -2.030 RESID 498 (E): H 8.665 8.665 7.893 0.772 RESID 499 (D): N 119.698 119.698 118.365 1.333 RESID 499 (D): HA 4.706 4.706 4.510 0.196 RESID 499 (D): CA 53.597 53.597 55.617 -2.020 RESID 499 (D): CB 42.242 42.242 42.181 0.061 RESID 499 (D): H 8.157 8.157 8.135 0.022 RESID 500 (E): N 123.477 123.477 120.327 3.150 RESID 500 (E): HA 4.172 4.172 3.937 0.235 RESID 500 (E): C 177.182 177.182 178.448 -1.266 RESID 500 (E): CA 58.131 58.131 59.220 -1.089 RESID 500 (E): CB 29.985 29.985 28.526 1.459 RESID 500 (E): H 8.880 8.880 8.657 0.223 RESID 501 (K): N 121.327 121.327 119.153 2.174 RESID 501 (K): HA 4.785 4.785 3.937 0.848 RESID 501 (K): C 177.994 177.994 178.845 -0.851 RESID 501 (K): CA 58.206 58.206 60.085 -1.879 RESID 501 (K): CB 32.096 32.096 31.860 0.236 RESID 501 (K): H 8.424 8.424 8.445 -0.021 RESID 502 (K): N 120.707 120.707 118.905 1.802 RESID 502 (K): HA 4.171 4.171 4.108 0.063 RESID 502 (K): C 177.100 177.100 178.347 -1.247 RESID 502 (K): CA 57.241 57.241 58.876 -1.635 RESID 502 (K): CB 32.595 32.595 32.135 0.461 RESID 502 (K): H 8.091 8.091 8.161 -0.070 RESID 503 (A): N 122.298 122.298 122.967 -0.669 RESID 503 (A): HA 3.924 3.924 4.073 -0.149 RESID 503 (A): C 177.986 177.986 179.443 -1.457 RESID 503 (A): CA 53.771 53.771 55.109 -1.338 RESID 503 (A): CB 18.791 18.791 18.655 0.136 RESID 503 (A): H 7.861 7.861 7.807 0.054 RESID 504 (R): N 118.387 118.387 117.758 0.629 RESID 504 (R): HA 3.782 3.782 3.937 -0.155 RESID 504 (R): C 176.796 176.796 178.371 -1.575 RESID 504 (R): CA 57.397 57.397 58.732 -1.335 RESID 504 (R): CB 30.329 30.329 29.581 0.748 RESID 504 (R): H 8.050 8.050 8.728 -0.678 RESID 505 (Q): N 119.977 119.977 119.536 0.441 RESID 505 (Q): HA 4.729 4.729 4.106 0.623 RESID 505 (Q): C 177.193 177.193 177.161 0.032 RESID 505 (Q): CA 57.228 57.228 58.328 -1.099 RESID 505 (Q): CB 29.115 29.115 28.668 0.447 RESID 505 (Q): H 8.094 8.094 7.752 0.342 RESID 506 (I): N 121.055 121.055 116.966 4.089 RESID 506 (I): HA 4.024 4.024 4.088 -0.064 RESID 506 (I): C 177.411 177.411 177.346 0.065 RESID 506 (I): CA 62.366 62.366 62.245 0.121 RESID 506 (I): CB 37.954 37.954 39.290 -1.336 RESID 506 (I): H 8.079 8.079 7.520 0.559 RESID 507 (G): N 110.948 110.948 103.681 7.267 RESID 507 (G): C 174.601 174.601 174.892 -0.291 RESID 507 (G): CA 46.128 46.128 45.234 0.894 RESID 507 (G): H 8.412 8.412 8.131 0.281 RESID 508 (E): N 120.252 120.252 118.506 1.746 RESID 508 (E): HA 4.229 4.229 3.752 0.477 RESID 508 (E): C 176.867 176.867 175.231 1.636 RESID 508 (E): CA 57.458 57.458 58.874 -1.416 RESID 508 (E): CB 30.096 30.096 28.360 1.736 RESID 508 (E): H 8.256 8.256 8.845 -0.589 RESID 509 (A): N 124.066 124.066 119.406 4.660 RESID 509 (A): HA 4.323 4.323 4.194 0.129 RESID 509 (A): C 177.758 177.758 177.965 -0.207 RESID 509 (A): CA 53.013 53.013 53.794 -0.781 RESID 509 (A): CB 19.054 19.054 19.637 -0.584 RESID 509 (A): H 8.177 8.177 7.559 0.618 RESID 510 (R): N 119.208 119.208 117.595 1.613 RESID 510 (R): HA 4.314 4.314 4.444 -0.130 RESID 510 (R): C 175.770 175.770 175.584 0.186 RESID 510 (R): CA 56.569 56.569 54.998 1.571 RESID 510 (R): CB 30.565 30.565 31.343 -0.778 RESID 510 (R): H 8.218 8.218 7.982 0.236 RESID 511 (A): N 125.888 125.888 121.469 4.419 RESID 511 (A): C 177.589 177.589 176.774 0.815 RESID 511 (A): CA 52.707 52.707 52.611 0.096 RESID 511 (A): CB 19.244 19.244 17.417 1.827 RESID 511 (A): H 8.441 8.441 8.548 -0.107 RESID 512 (Q): N 119.628 119.628 118.290 1.338 RESID 512 (Q): HA 4.373 4.373 4.224 0.149 RESID 512 (Q): C 175.828 175.828 176.209 -0.381 RESID 512 (Q): CA 55.972 55.972 55.506 0.466 RESID 512 (Q): CB 29.605 29.605 30.174 -0.569 RESID 512 (Q): H 8.376 8.376 8.046 0.330 RESID 513 (R): N 122.345 122.345 122.571 -0.226 RESID 513 (R): HA 4.348 4.348 4.562 -0.214 RESID 513 (R): C 175.344 175.344 175.560 -0.216 RESID 513 (R): CA 56.302 56.302 55.907 0.395 RESID 513 (R): CB 30.748 30.748 30.871 -0.123 RESID 513 (R): H 8.314 8.314 8.532 -0.218 N HA C CA CB H RESID 402 (L): 5.542 -0.079 -0.390 0.587 0.278 0.547 RESID 403 (L): 6.917 0.345 1.210 -0.479 0.672 0.482 RESID 404 (V): 3.812 -0.170 0.722 0.258 0.072 0.081 RESID 405 (S): -2.409 0.051 1.080 0.186 0.782 0.161 RESID 406 (E): -4.754 0.034 0.222 -0.357 2.346 -0.440 RESID 407 (M): 0.223 ----- 0.165 -0.071 -0.649 0.062 RESID 408 (E): 5.209 ----- 0.547 1.035 0.820 0.572 RESID 409 (E): 1.528 -0.522 1.809 0.486 -1.049 -0.207 RESID 410 (L): -1.856 -0.278 1.273 1.307 -0.478 -0.336 RESID 411 (K): 1.322 -0.173 0.135 1.768 0.202 -0.166 RESID 412 (A): -1.881 -0.004 1.109 0.655 0.464 -0.081 RESID 413 (N): -2.800 0.450 -0.155 -2.134 2.517 0.152 RESID 414 (P): ----- 0.114 -0.492 -1.208 0.368 ----- RESID 415 (N): 0.863 0.080 -1.685 -0.387 0.356 0.398 RESID 416 (R): 5.663 ----- 0.138 ----- ----- -0.151 RESID 417 (R): ----- ----- ----- -0.708 ----- ----- RESID 418 (A): 0.937 0.861 0.240 -0.282 1.829 -0.314 RESID 419 (V): 1.915 0.010 0.264 -0.521 0.998 0.985 RESID 420 (G): -0.997 ----- -0.393 3.859 ----- -1.937 RESID 421 (T): -2.464 0.224 -1.433 -1.014 1.945 0.362 RESID 422 (V): -0.985 0.240 0.731 0.078 0.915 0.338 RESID 423 (I): 7.921 -0.133 -0.530 0.205 -0.734 0.630 RESID 424 (E): -2.381 -0.078 -1.144 0.000 -0.032 -0.358 RESID 425 (A): 0.046 0.133 -0.901 1.322 1.559 0.467 RESID 426 (K): -6.063 -0.076 -1.041 0.308 0.488 0.207 RESID 427 (L): 4.261 -0.288 -0.312 0.216 -0.640 0.410 RESID 428 (D): 7.046 0.032 0.026 0.301 1.204 -0.110 RESID 429 (K): 1.529 -0.208 0.220 1.807 0.184 0.206 RESID 430 (G): -1.764 ----- 0.768 0.587 ----- -0.224 RESID 431 (R): -1.307 0.139 0.453 0.376 1.655 -0.225 RESID 432 (G): 3.315 ----- -0.585 0.193 ----- 0.949 RESID 433 (P): ----- 0.085 0.870 0.503 1.390 ----- RESID 434 (V): 5.760 -0.370 0.076 2.059 0.183 1.150 RESID 435 (A): -2.005 0.142 -0.693 -0.809 1.532 -0.432 RESID 436 (T): -2.511 -0.241 -0.670 0.375 -0.913 0.701 RESID 437 (L): 5.390 -0.220 0.598 0.564 -1.224 0.415 RESID 438 (L): -0.265 -0.581 1.223 0.669 1.067 0.141 RESID 439 (V): 2.641 -0.468 1.157 1.471 -1.896 0.682 RESID 440 (Q): 0.166 0.148 -0.603 -0.042 1.115 0.899 RESID 441 (A): 0.804 0.270 -1.989 -1.698 3.051 -0.094 RESID 442 (G): 5.516 ----- -2.027 -0.585 ----- 0.496 RESID 443 (T): -5.796 0.760 -0.009 -0.623 -0.399 -0.224 RESID 444 (L): 5.893 -0.230 -0.363 0.119 0.961 0.012 RESID 445 (K): 2.013 0.072 0.764 0.601 -1.157 0.657 RESID 446 (V): -1.212 -0.533 0.711 2.416 0.712 -1.146 RESID 447 (G): 1.454 ----- 0.242 -0.280 ----- 0.183 RESID 448 (D): -0.117 -0.174 0.580 1.260 -1.224 0.350 RESID 449 (P): ----- -0.041 -0.470 -0.711 -0.840 ----- RESID 450 (I): 3.999 0.090 -0.825 0.208 0.301 -0.307 RESID 451 (V): 1.540 0.108 0.444 0.378 0.873 -0.459 RESID 452 (V): -2.440 0.225 -2.721 -0.782 -0.459 -0.792 RESID 453 (G): 5.248 ----- 1.610 0.453 ----- 0.306 RESID 454 (T): 3.581 0.644 0.499 -3.015 0.550 0.779 RESID 455 (T): 0.022 0.448 0.257 -0.938 -0.493 1.494 RESID 456 (Y): -5.072 0.113 -0.929 1.040 -0.172 0.653 RESID 457 (G): -2.385 ----- -0.471 0.272 ----- -0.534 RESID 458 (R): 3.044 0.018 0.936 -0.022 -1.853 -0.756 RESID 459 (V): -3.375 -0.783 0.659 1.015 0.264 -0.256 RESID 460 (R): 2.127 -0.088 0.100 0.071 -1.120 -0.009 RESID 461 (A): 1.057 -0.089 -0.381 0.650 -0.076 -0.810 RESID 462 (M): -3.958 0.495 0.179 1.221 2.439 -0.004 RESID 463 (V): -6.355 0.120 1.130 -0.122 1.979 -0.392 RESID 464 (N): -1.853 0.038 0.633 -0.399 -1.358 0.085 RESID 465 (D): -1.192 -0.035 -0.393 -0.438 -0.720 0.575 RESID 466 (S): 1.346 0.255 -0.326 -0.587 -0.160 -0.731 RESID 467 (G): 1.921 ----- 0.293 0.507 ----- 0.247 RESID 468 (R): 1.627 0.009 0.323 0.534 0.192 0.041 RESID 469 (R): -1.623 -0.192 1.075 0.417 -0.204 0.125 RESID 470 (V): -5.831 0.011 0.947 0.064 -0.037 -0.490 RESID 471 (K): 1.729 0.081 0.390 -0.382 0.411 0.521 RESID 472 (E): -2.832 0.262 -0.826 -0.507 0.450 -0.066 RESID 473 (A): -1.609 0.001 -0.166 0.933 0.397 0.164 RESID 474 (G): 2.641 ----- -1.609 1.618 ----- -0.657 RESID 475 (P): ----- -0.202 0.829 0.577 0.635 ----- RESID 476 (S): 1.936 0.033 -0.176 0.572 0.853 -0.311 RESID 477 (M): 0.889 0.019 ----- 0.449 -1.263 0.516 RESID 478 (P): ----- 0.068 1.703 -0.137 0.186 ----- RESID 479 (V): 0.590 0.106 -0.116 -0.558 -0.084 -0.065 RESID 480 (E): 1.677 -0.195 1.451 1.112 -0.575 0.033 RESID 481 (I): -1.728 0.426 0.450 -0.606 1.290 0.490 RESID 482 (T): 1.310 -0.173 0.363 -0.379 -0.801 -0.103 RESID 483 (G): -1.408 ----- 2.093 -1.207 ----- 0.100 RESID 484 (L): -2.230 0.121 0.679 -0.057 0.322 -0.514 RESID 485 (H): 1.776 -0.074 -0.023 1.746 -0.713 0.415 RESID 486 (D): -0.890 0.105 -1.546 -1.253 0.735 -0.278 RESID 487 (V): -1.508 -0.385 0.990 0.815 0.501 0.366 RESID 488 (P): ----- 0.314 -3.030 0.244 -0.314 ----- RESID 489 (Q): -2.725 -0.022 0.657 -0.417 0.249 0.173 RESID 490 (A): -5.162 -0.562 0.985 1.193 -0.613 -0.022 RESID 491 (G): -1.006 ----- 0.528 0.294 ----- 0.612 RESID 492 (D): 1.006 -0.215 0.690 1.751 -0.394 0.343 RESID 493 (R): 1.640 -0.367 1.877 0.295 -0.635 0.514 RESID 494 (F): -1.142 0.621 0.416 -0.186 2.277 -0.786 RESID 495 (M): -2.499 0.517 0.465 1.509 0.675 -0.323 RESID 496 (V): -2.354 0.577 1.275 0.633 -0.261 -0.075 RESID 497 (F): -2.524 0.140 0.657 0.458 2.221 -0.458 RESID 498 (E): -5.850 -0.029 1.805 2.394 -2.030 0.772 RESID 499 (D): 1.333 0.196 ----- -2.020 0.061 0.022 RESID 500 (E): 3.150 0.235 -1.266 -1.089 1.459 0.223 RESID 501 (K): 2.174 0.848 -0.851 -1.879 0.236 -0.021 RESID 502 (K): 1.802 0.063 -1.247 -1.635 0.461 -0.070 RESID 503 (A): -0.669 -0.149 -1.457 -1.338 0.136 0.054 RESID 504 (R): 0.629 -0.155 -1.575 -1.335 0.748 -0.678 RESID 505 (Q): 0.441 0.623 0.032 -1.099 0.447 0.342 RESID 506 (I): 4.089 -0.064 0.065 0.121 -1.336 0.559 RESID 507 (G): 7.267 ----- -0.291 0.894 ----- 0.281 RESID 508 (E): 1.746 0.477 1.636 -1.416 1.736 -0.589 RESID 509 (A): 4.660 0.129 -0.207 -0.781 -0.584 0.618 RESID 510 (R): 1.613 -0.130 0.186 1.571 -0.778 0.236 RESID 511 (A): 4.419 ----- 0.815 0.096 1.827 -0.107 RESID 512 (Q): 1.338 0.149 -0.381 0.466 -0.569 0.330 RESID 513 (R): -0.226 -0.214 -0.216 0.395 -0.123 -0.218 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 105 Average Difference: -0.486 +/- 3.210 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 120 Average Difference: -0.054 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 110 Average Difference: -0.067 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 112 Average Difference: -0.134 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 99 Average Difference: -0.255 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 105 Average Difference: -0.070 +/- 0.512 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 401 (I): HA 3.899 3.899 4.135 -0.236 RESID 401 (I): C 171.766 171.766 175.434 -3.668 RESID 401 (I): CA 60.690 60.690 61.320 -0.630 RESID 401 (I): CB 38.966 38.966 38.747 0.219 RESID 402 (L): N 126.710 126.710 121.282 5.428 RESID 402 (L): HA 4.481 4.481 4.192 0.289 RESID 402 (L): C 176.274 176.274 176.540 -0.266 RESID 402 (L): CA 55.116 55.116 54.777 0.339 RESID 402 (L): CB 42.739 42.739 42.189 0.550 RESID 402 (L): H 8.534 8.534 7.543 0.991 RESID 403 (L): N 125.297 125.297 121.844 3.453 RESID 403 (L): HA 4.416 4.416 4.004 0.412 RESID 403 (L): C 177.291 177.291 176.977 0.314 RESID 403 (L): CA 55.240 55.240 55.179 0.061 RESID 403 (L): CB 42.533 42.533 41.395 1.138 RESID 403 (L): H 8.549 8.549 7.996 0.553 RESID 404 (V): N 121.507 121.507 117.845 3.662 RESID 404 (V): HA 4.133 4.133 3.839 0.294 RESID 404 (V): C 176.497 176.497 175.512 0.985 RESID 404 (V): CA 62.923 62.923 62.899 0.024 RESID 404 (V): CB 32.845 32.845 31.637 1.208 RESID 404 (V): H 8.245 8.245 8.260 -0.015 RESID 405 (S): N 118.255 118.255 114.406 3.849 RESID 405 (S): HA 4.461 4.461 4.566 -0.105 RESID 405 (S): C 175.239 175.239 173.154 2.085 RESID 405 (S): CA 58.912 58.912 57.701 1.211 RESID 405 (S): CB 63.797 63.797 64.369 -0.572 RESID 405 (S): H 8.364 8.364 7.923 0.441 RESID 406 (E): N 122.679 122.679 122.831 -0.152 RESID 406 (E): HA 4.337 4.337 4.380 -0.043 RESID 406 (E): C 176.278 176.278 175.224 1.054 RESID 406 (E): CA 56.211 56.211 55.788 0.423 RESID 406 (E): CB 30.577 30.577 27.575 3.002 RESID 406 (E): H 8.373 8.373 8.606 -0.233 RESID 407 (M): N 122.781 122.781 124.565 -1.784 RESID 407 (M): C 176.304 176.304 175.169 1.135 RESID 407 (M): CA 56.496 56.496 55.335 1.161 RESID 407 (M): CB 32.794 32.794 32.200 0.594 RESID 407 (M): H 8.413 8.413 8.164 0.249 RESID 408 (E): N 123.670 123.670 126.723 -3.053 RESID 408 (E): C 175.311 175.311 175.949 -0.638 RESID 408 (E): CA 56.228 56.228 56.098 0.130 RESID 408 (E): CB 33.082 33.082 30.650 2.432 RESID 408 (E): H 8.323 8.323 8.793 -0.470 RESID 409 (E): N 122.724 122.724 125.147 -2.423 RESID 409 (E): HA 4.155 4.155 4.233 -0.078 RESID 409 (E): C 177.262 177.262 176.166 1.096 RESID 409 (E): CA 56.593 56.593 57.062 -0.469 RESID 409 (E): CB 30.282 30.282 29.620 0.662 RESID 409 (E): H 8.471 8.471 8.871 -0.400 RESID 410 (L): N 121.404 121.404 123.177 -1.773 RESID 410 (L): HA 4.249 4.249 4.534 -0.285 RESID 410 (L): C 177.925 177.925 174.903 3.022 RESID 410 (L): CA 56.119 56.119 54.863 1.256 RESID 410 (L): CB 42.249 42.249 42.646 -0.397 RESID 410 (L): H 8.100 8.100 8.065 0.035 RESID 411 (K): N 119.826 119.826 124.581 -4.755 RESID 411 (K): HA 4.227 4.227 4.634 -0.407 RESID 411 (K): C 176.632 176.632 175.385 1.247 RESID 411 (K): CA 56.971 56.971 56.477 0.494 RESID 411 (K): CB 32.728 32.728 33.141 -0.413 RESID 411 (K): H 7.962 7.962 8.412 -0.450 RESID 412 (A): N 122.563 122.563 128.245 -5.682 RESID 412 (A): HA 4.310 4.310 4.456 -0.146 RESID 412 (A): C 177.179 177.179 176.677 0.502 RESID 412 (A): CA 52.622 52.622 52.547 0.075 RESID 412 (A): CB 19.242 19.242 19.684 -0.442 RESID 412 (A): H 7.977 7.977 8.732 -0.755 RESID 413 (N): N 118.010 118.010 117.092 0.918 RESID 413 (N): HA 4.977 4.977 5.100 -0.123 RESID 413 (N): C 173.661 173.661 173.820 -0.159 RESID 413 (N): CA 51.441 51.441 50.939 0.502 RESID 413 (N): CB 39.319 39.319 40.448 -1.129 RESID 413 (N): H 8.158 8.158 8.005 0.152 RESID 414 (P): HA 4.463 4.463 4.303 0.160 RESID 414 (P): C 177.000 177.000 176.665 0.335 RESID 414 (P): CA 63.826 63.826 64.091 -0.265 RESID 414 (P): CB 32.296 32.296 32.199 0.097 RESID 415 (N): N 117.466 117.466 119.044 -1.578 RESID 415 (N): HA 4.766 4.766 4.762 0.004 RESID 415 (N): C 174.947 174.947 174.116 0.831 RESID 415 (N): CA 53.594 53.594 52.210 1.384 RESID 415 (N): CB 38.968 38.968 38.209 0.759 RESID 415 (N): H 8.493 8.493 8.215 0.278 RESID 416 (R): N 121.674 121.674 126.322 -4.648 RESID 416 (R): C 176.283 176.283 176.319 -0.036 RESID 416 (R): H 8.380 8.380 8.595 -0.215 RESID 417 (R): CA 56.858 56.858 57.635 -0.777 RESID 418 (A): N 121.563 121.563 119.781 1.782 RESID 418 (A): HA 5.141 5.141 4.356 0.785 RESID 418 (A): C 176.129 176.129 176.184 -0.055 RESID 418 (A): CA 52.411 52.411 52.292 0.119 RESID 418 (A): CB 20.792 20.792 20.457 0.335 RESID 418 (A): H 7.802 7.802 7.566 0.236 RESID 419 (V): N 112.963 112.963 111.441 1.522 RESID 419 (V): HA 4.578 4.578 4.436 0.142 RESID 419 (V): C 174.798 174.798 173.540 1.258 RESID 419 (V): CA 59.040 59.040 59.857 -0.817 RESID 419 (V): CB 36.746 36.746 34.421 2.325 RESID 419 (V): H 8.094 8.094 7.069 1.025 RESID 420 (G): N 108.327 108.327 105.764 2.563 RESID 420 (G): C 172.607 172.607 172.568 0.039 RESID 420 (G): CA 47.293 47.293 42.844 4.449 RESID 420 (G): H 6.735 6.735 8.346 -1.611 RESID 421 (T): N 115.084 115.084 116.016 -0.932 RESID 421 (T): HA 5.538 5.538 5.187 0.351 RESID 421 (T): C 173.094 173.094 174.640 -1.546 RESID 421 (T): CA 60.284 60.284 61.321 -1.037 RESID 421 (T): CB 72.626 72.626 71.184 1.442 RESID 421 (T): H 8.493 8.493 8.207 0.286 RESID 422 (V): N 123.561 123.561 125.523 -1.962 RESID 422 (V): HA 4.289 4.289 4.164 0.125 RESID 422 (V): C 176.668 176.668 176.572 0.096 RESID 422 (V): CA 62.373 62.373 63.384 -1.011 RESID 422 (V): CB 32.604 32.604 31.611 0.993 RESID 422 (V): H 8.909 8.909 9.055 -0.146 RESID 423 (I): N 129.529 129.529 124.764 4.765 RESID 423 (I): HA 4.191 4.191 4.199 -0.008 RESID 423 (I): C 175.489 175.489 176.224 -0.735 RESID 423 (I): CA 62.701 62.701 62.693 0.008 RESID 423 (I): CB 38.543 38.543 38.653 -0.110 RESID 423 (I): H 9.484 9.484 8.527 0.957 RESID 424 (E): N 115.134 115.134 116.369 -1.235 RESID 424 (E): HA 4.577 4.577 4.638 -0.061 RESID 424 (E): C 172.808 172.808 174.098 -1.290 RESID 424 (E): CA 55.145 55.145 54.870 0.276 RESID 424 (E): CB 32.739 32.739 32.718 0.021 RESID 424 (E): H 7.507 7.507 8.119 -0.612 RESID 425 (A): N 123.872 123.872 123.258 0.614 RESID 425 (A): HA 5.054 5.054 4.742 0.312 RESID 425 (A): C 174.981 174.981 176.136 -1.155 RESID 425 (A): CA 52.580 52.580 51.318 1.262 RESID 425 (A): CB 23.205 23.205 22.083 1.122 RESID 425 (A): H 8.786 8.786 8.452 0.334 RESID 426 (K): N 116.507 116.507 122.803 -6.296 RESID 426 (K): HA 4.642 4.642 4.786 -0.144 RESID 426 (K): C 172.964 172.964 174.083 -1.119 RESID 426 (K): CA 55.610 55.610 55.133 0.477 RESID 426 (K): CB 35.341 35.341 35.466 -0.125 RESID 426 (K): H 8.811 8.811 8.750 0.061 RESID 427 (L): N 121.403 121.403 116.893 4.510 RESID 427 (L): HA 4.336 4.336 4.774 -0.438 RESID 427 (L): C 175.174 175.174 175.640 -0.466 RESID 427 (L): CA 54.409 54.409 53.730 0.679 RESID 427 (L): CB 42.304 42.304 43.780 -1.476 RESID 427 (L): H 8.679 8.679 8.280 0.399 RESID 428 (D): N 129.184 129.184 122.324 6.860 RESID 428 (D): HA 4.869 4.869 4.874 -0.005 RESID 428 (D): C 176.706 176.706 176.774 -0.068 RESID 428 (D): CA 53.081 53.081 52.887 0.194 RESID 428 (D): CB 44.915 44.915 43.465 1.450 RESID 428 (D): H 7.866 7.866 8.436 -0.570 RESID 429 (K): N 128.220 128.220 126.932 1.288 RESID 429 (K): HA 3.934 3.934 4.056 -0.122 RESID 429 (K): C 177.139 177.139 176.841 0.298 RESID 429 (K): CA 59.722 59.722 58.161 1.561 RESID 429 (K): CB 32.136 32.136 31.722 0.414 RESID 429 (K): H 9.075 9.075 8.860 0.215 RESID 430 (G): N 106.130 106.130 107.239 -1.109 RESID 430 (G): C 175.537 175.537 175.684 -0.147 RESID 430 (G): CA 45.719 45.719 45.172 0.547 RESID 430 (G): H 8.404 8.404 8.742 -0.338 RESID 431 (R): N 118.497 118.497 121.238 -2.741 RESID 431 (R): HA 4.473 4.473 4.485 -0.012 RESID 431 (R): C 176.815 176.815 176.374 0.441 RESID 431 (R): CA 56.791 56.791 56.339 0.452 RESID 431 (R): CB 32.896 32.896 30.930 1.966 RESID 431 (R): H 8.565 8.565 9.002 -0.437 RESID 432 (G): N 110.434 110.434 107.293 3.141 RESID 432 (G): C 171.330 171.330 171.624 -0.294 RESID 432 (G): CA 44.341 44.341 44.396 -0.055 RESID 432 (G): H 8.430 8.430 7.908 0.522 RESID 433 (P): HA 4.473 4.473 4.521 -0.048 RESID 433 (P): C 176.837 176.837 175.789 1.048 RESID 433 (P): CA 64.075 64.075 63.532 0.543 RESID 433 (P): CB 32.588 32.588 31.185 1.403 RESID 434 (V): N 125.536 125.536 119.452 6.084 RESID 434 (V): HA 4.847 4.847 5.236 -0.389 RESID 434 (V): C 174.210 174.210 174.072 0.138 RESID 434 (V): CA 60.942 60.942 59.235 1.707 RESID 434 (V): CB 35.629 35.629 34.418 1.211 RESID 434 (V): H 9.393 9.393 7.716 1.677 RESID 435 (A): N 122.274 122.274 128.560 -6.286 RESID 435 (A): HA 5.141 5.141 4.922 0.219 RESID 435 (A): C 175.185 175.185 175.835 -0.650 RESID 435 (A): CA 50.583 50.583 50.656 -0.072 RESID 435 (A): CB 23.358 23.358 22.514 0.844 RESID 435 (A): H 7.862 7.862 8.823 -0.961 RESID 436 (T): N 120.389 120.389 122.042 -1.653 RESID 436 (T): HA 5.075 5.075 5.305 -0.230 RESID 436 (T): C 173.384 173.384 174.156 -0.772 RESID 436 (T): CA 62.266 62.266 61.902 0.364 RESID 436 (T): CB 68.601 68.601 68.992 -0.391 RESID 436 (T): H 9.300 9.300 8.754 0.546 RESID 437 (L): N 129.246 129.246 123.731 5.515 RESID 437 (L): HA 4.963 4.963 5.028 -0.065 RESID 437 (L): C 174.427 174.427 174.072 0.355 RESID 437 (L): CA 53.254 53.254 53.102 0.152 RESID 437 (L): CB 43.704 43.704 44.896 -1.192 RESID 437 (L): H 9.741 9.741 9.109 0.632 RESID 438 (L): N 121.565 121.565 121.144 0.421 RESID 438 (L): HA 4.498 4.498 5.243 -0.745 RESID 438 (L): C 176.449 176.449 175.537 0.912 RESID 438 (L): CA 53.668 53.668 53.759 -0.091 RESID 438 (L): CB 44.206 44.206 44.853 -0.647 RESID 438 (L): H 9.071 9.071 8.063 1.008 RESID 439 (V): N 129.389 129.389 126.492 2.897 RESID 439 (V): HA 3.884 3.884 4.474 -0.590 RESID 439 (V): C 176.014 176.014 174.717 1.297 RESID 439 (V): CA 64.536 64.536 63.275 1.261 RESID 439 (V): CB 31.478 31.478 33.096 -1.618 RESID 439 (V): H 8.876 8.876 8.113 0.763 RESID 440 (Q): N 127.140 127.140 128.498 -1.358 RESID 440 (Q): HA 4.563 4.563 4.399 0.164 RESID 440 (Q): C 175.808 175.808 175.386 0.422 RESID 440 (Q): CA 56.943 56.943 56.967 -0.024 RESID 440 (Q): CB 30.785 30.785 29.112 1.673 RESID 440 (Q): H 9.668 9.668 8.831 0.837 RESID 441 (A): N 121.269 121.269 119.015 2.254 RESID 441 (A): HA 4.457 4.457 4.467 -0.010 RESID 441 (A): C 175.327 175.327 177.533 -2.206 RESID 441 (A): CA 52.156 52.156 52.655 -0.499 RESID 441 (A): CB 22.033 22.033 18.970 3.063 RESID 441 (A): H 7.953 7.953 8.009 -0.056 RESID 442 (G): N 107.036 107.036 104.423 2.613 RESID 442 (G): C 171.699 171.699 172.854 -1.155 RESID 442 (G): CA 44.880 44.880 45.192 -0.312 RESID 442 (G): H 8.432 8.432 7.920 0.512 RESID 443 (T): N 110.749 110.749 116.472 -5.723 RESID 443 (T): HA 5.415 5.415 4.955 0.460 RESID 443 (T): C 173.088 173.088 173.153 -0.065 RESID 443 (T): CA 61.276 61.276 61.521 -0.245 RESID 443 (T): CB 72.206 72.206 71.808 0.397 RESID 443 (T): H 7.749 7.749 7.956 -0.207 RESID 444 (L): N 130.790 130.790 127.644 3.146 RESID 444 (L): HA 4.547 4.547 4.715 -0.168 RESID 444 (L): C 174.350 174.350 174.406 -0.056 RESID 444 (L): CA 53.849 53.849 53.548 0.301 RESID 444 (L): CB 46.043 46.043 44.825 1.218 RESID 444 (L): H 9.181 9.181 8.906 0.275 RESID 445 (K): N 125.446 125.446 124.305 1.141 RESID 445 (K): HA 5.111 5.111 4.904 0.207 RESID 445 (K): C 176.354 176.354 175.484 0.870 RESID 445 (K): CA 55.145 55.145 54.519 0.626 RESID 445 (K): CB 35.861 35.861 36.984 -1.123 RESID 445 (K): H 9.093 9.093 8.195 0.898 RESID 446 (V): N 119.855 119.855 121.121 -1.266 RESID 446 (V): HA 3.399 3.399 3.910 -0.511 RESID 446 (V): C 176.855 176.855 176.405 0.450 RESID 446 (V): CA 65.721 65.721 63.863 1.858 RESID 446 (V): CB 31.829 31.829 31.023 0.806 RESID 446 (V): H 7.610 7.610 8.631 -1.021 RESID 447 (G): N 116.956 116.956 115.187 1.769 RESID 447 (G): C 174.492 174.492 173.755 0.737 RESID 447 (G): CA 44.692 44.692 44.997 -0.305 RESID 447 (G): H 9.215 9.215 9.026 0.189 RESID 448 (D): N 123.061 123.061 120.793 2.268 RESID 448 (D): HA 4.990 4.990 5.088 -0.098 RESID 448 (D): C 174.800 174.800 173.982 0.818 RESID 448 (D): CA 53.729 53.729 51.091 2.638 RESID 448 (D): CB 40.529 40.529 41.115 -0.586 RESID 448 (D): H 8.114 8.114 7.834 0.280 RESID 449 (P): HA 5.053 5.053 5.242 -0.189 RESID 449 (P): C 175.965 175.965 176.339 -0.374 RESID 449 (P): CA 62.189 62.189 62.638 -0.449 RESID 449 (P): CB 31.562 31.562 31.974 -0.412 RESID 450 (I): N 119.436 119.436 120.943 -1.507 RESID 450 (I): HA 5.297 5.297 4.693 0.604 RESID 450 (I): C 173.654 173.654 174.519 -0.865 RESID 450 (I): CA 59.550 59.550 59.119 0.431 RESID 450 (I): CB 43.329 43.329 41.240 2.089 RESID 450 (I): H 8.655 8.655 8.841 -0.186 RESID 451 (V): N 124.081 124.081 123.206 0.875 RESID 451 (V): HA 4.667 4.667 4.766 -0.099 RESID 451 (V): C 175.310 175.310 174.765 0.545 RESID 451 (V): CA 61.888 61.888 61.252 0.636 RESID 451 (V): CB 34.196 34.196 33.227 0.969 RESID 451 (V): H 8.634 8.634 8.470 0.164 RESID 452 (V): N 124.711 124.711 126.939 -2.228 RESID 452 (V): HA 4.892 4.892 4.617 0.275 RESID 452 (V): C 174.357 174.357 176.666 -2.309 RESID 452 (V): CA 59.552 59.552 60.556 -1.004 RESID 452 (V): CB 33.000 33.000 32.498 0.502 RESID 452 (V): H 8.188 8.188 9.021 -0.833 RESID 453 (G): N 115.346 115.346 119.740 -4.394 RESID 453 (G): C 175.882 175.882 174.781 1.101 RESID 453 (G): CA 47.190 47.190 46.778 0.412 RESID 453 (G): H 8.624 8.624 8.960 -0.336 RESID 454 (T): N 118.350 118.350 117.439 0.911 RESID 454 (T): HA 4.542 4.542 4.589 -0.047 RESID 454 (T): C 174.449 174.449 174.385 0.064 RESID 454 (T): CA 61.494 61.494 62.256 -0.762 RESID 454 (T): CB 69.003 69.003 69.791 -0.788 RESID 454 (T): H 9.178 9.178 8.519 0.659 RESID 455 (T): N 118.515 118.515 118.581 -0.066 RESID 455 (T): HA 5.069 5.069 4.743 0.326 RESID 455 (T): C 172.905 172.905 172.272 0.633 RESID 455 (T): CA 60.249 60.249 61.727 -1.478 RESID 455 (T): CB 70.321 70.321 71.978 -1.657 RESID 455 (T): H 8.861 8.861 8.082 0.779 RESID 456 (Y): N 118.020 118.020 121.060 -3.040 RESID 456 (Y): HA 5.469 5.469 5.619 -0.150 RESID 456 (Y): C 173.540 173.540 174.154 -0.614 RESID 456 (Y): CA 56.060 56.060 55.173 0.887 RESID 456 (Y): CB 40.429 40.429 41.422 -0.993 RESID 456 (Y): H 8.963 8.963 8.425 0.538 RESID 457 (G): N 105.066 105.066 109.757 -4.691 RESID 457 (G): C 171.432 171.432 171.774 -0.342 RESID 457 (G): CA 45.962 45.962 44.587 1.375 RESID 457 (G): H 8.628 8.628 9.236 -0.608 RESID 458 (R): N 122.757 122.757 119.372 3.385 RESID 458 (R): HA 5.177 5.177 5.180 -0.003 RESID 458 (R): C 175.536 175.536 174.945 0.591 RESID 458 (R): CA 54.985 54.985 54.940 0.045 RESID 458 (R): CB 32.991 32.991 34.720 -1.729 RESID 458 (R): H 7.718 7.718 8.482 -0.764 RESID 459 (V): N 122.971 122.971 126.099 -3.128 RESID 459 (V): HA 3.794 3.794 4.455 -0.661 RESID 459 (V): C 177.039 177.039 176.290 0.749 RESID 459 (V): CA 64.846 64.846 64.243 0.603 RESID 459 (V): CB 31.687 31.687 31.517 0.170 RESID 459 (V): H 8.537 8.537 8.538 -0.001 RESID 460 (R): N 132.495 132.495 130.268 2.227 RESID 460 (R): HA 4.406 4.406 4.462 -0.056 RESID 460 (R): C 175.346 175.346 175.317 0.029 RESID 460 (R): CA 57.357 57.357 56.958 0.399 RESID 460 (R): CB 30.860 30.860 31.651 -0.791 RESID 460 (R): H 8.795 8.795 8.848 -0.053 RESID 461 (A): N 119.625 119.625 117.844 1.781 RESID 461 (A): HA 4.442 4.442 4.579 -0.137 RESID 461 (A): C 174.955 174.955 175.354 -0.399 RESID 461 (A): CA 51.575 51.575 50.874 0.701 RESID 461 (A): CB 21.596 21.596 21.711 -0.115 RESID 461 (A): H 7.486 7.486 8.355 -0.869 RESID 462 (M): N 118.846 118.846 121.504 -2.658 RESID 462 (M): HA 5.278 5.278 4.929 0.349 RESID 462 (M): C 174.393 174.393 174.195 0.198 RESID 462 (M): CA 55.208 55.208 54.211 0.997 RESID 462 (M): CB 37.847 37.847 35.823 2.024 RESID 462 (M): H 8.608 8.608 8.517 0.091 RESID 463 (V): N 121.950 121.950 127.623 -5.673 RESID 463 (V): HA 4.975 4.975 4.941 0.034 RESID 463 (V): C 175.852 175.852 174.412 1.440 RESID 463 (V): CA 60.262 60.262 60.282 -0.020 RESID 463 (V): CB 35.492 35.492 34.539 0.953 RESID 463 (V): H 8.768 8.768 8.649 0.119 RESID 464 (N): N 123.438 123.438 124.890 -1.452 RESID 464 (N): HA 5.032 5.032 5.310 -0.278 RESID 464 (N): C 176.659 176.659 176.247 0.412 RESID 464 (N): CA 51.436 51.436 51.475 -0.039 RESID 464 (N): CB 39.095 39.095 40.534 -1.439 RESID 464 (N): H 8.765 8.765 8.704 0.061 RESID 465 (D): N 117.873 117.873 119.443 -1.570 RESID 465 (D): HA 4.395 4.395 4.433 -0.038 RESID 465 (D): C 177.198 177.198 177.562 -0.364 RESID 465 (D): CA 56.335 56.335 56.631 -0.296 RESID 465 (D): CB 39.901 39.901 40.805 -0.904 RESID 465 (D): H 9.043 9.043 8.418 0.625 RESID 466 (S): N 114.151 114.151 112.661 1.490 RESID 466 (S): HA 4.703 4.703 4.441 0.262 RESID 466 (S): C 174.942 174.942 175.142 -0.200 RESID 466 (S): CA 58.281 58.281 58.670 -0.390 RESID 466 (S): CB 63.943 63.943 63.871 0.072 RESID 466 (S): H 7.811 7.811 8.525 -0.714 RESID 467 (G): N 109.342 109.342 108.376 0.966 RESID 467 (G): C 174.075 174.075 173.973 0.102 RESID 467 (G): CA 45.700 45.700 45.173 0.527 RESID 467 (G): H 8.317 8.317 8.126 0.191 RESID 468 (R): N 120.971 120.971 120.108 0.863 RESID 468 (R): HA 4.461 4.461 4.388 0.073 RESID 468 (R): C 175.624 175.624 175.631 -0.007 RESID 468 (R): CA 55.003 55.003 54.609 0.393 RESID 468 (R): CB 31.231 31.231 30.795 0.436 RESID 468 (R): H 7.861 7.861 7.778 0.083 RESID 469 (R): N 123.800 123.800 125.532 -1.732 RESID 469 (R): HA 4.861 4.861 4.815 0.046 RESID 469 (R): C 177.027 177.027 175.978 1.049 RESID 469 (R): CA 56.566 56.566 55.544 1.022 RESID 469 (R): CB 30.274 30.274 30.458 -0.184 RESID 469 (R): H 8.631 8.631 8.686 -0.055 RESID 470 (V): N 117.176 117.176 121.883 -4.707 RESID 470 (V): HA 4.772 4.772 4.815 -0.043 RESID 470 (V): C 175.117 175.117 174.952 0.165 RESID 470 (V): CA 59.521 59.521 59.715 -0.194 RESID 470 (V): CB 35.763 35.763 34.834 0.929 RESID 470 (V): H 8.283 8.283 8.944 -0.661 RESID 471 (K): N 118.230 118.230 117.809 0.421 RESID 471 (K): HA 4.541 4.541 4.363 0.178 RESID 471 (K): C 176.123 176.123 175.610 0.513 RESID 471 (K): CA 56.730 56.730 57.850 -1.120 RESID 471 (K): CB 34.015 34.015 33.428 0.587 RESID 471 (K): H 8.757 8.757 8.524 0.233 RESID 472 (E): N 115.807 115.807 117.415 -1.608 RESID 472 (E): HA 5.285 5.285 5.047 0.238 RESID 472 (E): C 173.673 173.673 175.036 -1.363 RESID 472 (E): CA 54.554 54.554 53.993 0.561 RESID 472 (E): CB 33.394 33.394 32.960 0.434 RESID 472 (E): H 7.447 7.447 7.710 -0.263 RESID 473 (A): N 123.402 123.402 122.307 1.095 RESID 473 (A): HA 4.752 4.752 4.746 0.006 RESID 473 (A): C 175.198 175.198 176.091 -0.893 RESID 473 (A): CA 52.284 52.284 50.849 1.435 RESID 473 (A): CB 23.482 23.482 21.705 1.777 RESID 473 (A): H 9.133 9.133 9.025 0.108 RESID 474 (G): N 111.104 111.104 109.065 2.039 RESID 474 (G): C 170.713 170.713 172.294 -1.581 RESID 474 (G): CA 43.689 43.689 42.015 1.674 RESID 474 (G): H 7.946 7.946 8.552 -0.606 RESID 475 (P): HA 4.311 4.311 4.580 -0.269 RESID 475 (P): C 177.714 177.714 177.394 0.320 RESID 475 (P): CA 63.737 63.737 62.772 0.965 RESID 475 (P): CB 32.731 32.731 32.310 0.421 RESID 476 (S): N 112.937 112.937 114.321 -1.384 RESID 476 (S): HA 4.112 4.112 4.032 0.080 RESID 476 (S): C 173.248 173.248 173.427 -0.179 RESID 476 (S): CA 60.499 60.499 59.754 0.745 RESID 476 (S): CB 62.436 62.436 62.663 -0.227 RESID 476 (S): H 8.696 8.696 8.874 -0.178 RESID 477 (M): N 121.086 121.086 121.077 0.009 RESID 477 (M): HA 4.998 4.998 4.972 0.026 RESID 477 (M): CA 53.511 53.511 53.196 0.316 RESID 477 (M): CB 34.476 34.476 35.490 -1.014 RESID 477 (M): H 8.033 8.033 7.423 0.610 RESID 478 (P): HA 5.390 5.390 5.226 0.164 RESID 478 (P): C 177.707 177.707 175.975 1.732 RESID 478 (P): CA 62.194 62.194 62.338 -0.144 RESID 478 (P): CB 31.662 31.662 31.471 0.191 RESID 479 (V): N 116.453 116.453 117.051 -0.598 RESID 479 (V): HA 4.948 4.948 4.963 -0.015 RESID 479 (V): C 173.456 173.456 174.063 -0.607 RESID 479 (V): CA 58.807 58.807 59.217 -0.410 RESID 479 (V): CB 36.283 36.283 36.036 0.247 RESID 479 (V): H 8.824 8.824 9.117 -0.293 RESID 480 (E): N 124.770 124.770 125.537 -0.767 RESID 480 (E): HA 5.167 5.167 4.871 0.296 RESID 480 (E): C 177.424 177.424 175.972 1.452 RESID 480 (E): CA 55.139 55.139 54.959 0.180 RESID 480 (E): CB 31.745 31.745 30.378 1.367 RESID 480 (E): H 9.124 9.124 9.034 0.090 RESID 481 (I): N 120.936 120.936 123.105 -2.169 RESID 481 (I): HA 5.706 5.706 5.352 0.354 RESID 481 (I): C 175.572 175.572 175.421 0.151 RESID 481 (I): CA 58.807 58.807 59.085 -0.278 RESID 481 (I): CB 42.002 42.002 41.194 0.808 RESID 481 (I): H 9.392 9.392 8.873 0.519 RESID 482 (T): N 110.801 110.801 111.758 -0.957 RESID 482 (T): HA 4.879 4.879 5.251 -0.372 RESID 482 (T): C 175.338 175.338 175.241 0.097 RESID 482 (T): CA 59.659 59.659 59.913 -0.254 RESID 482 (T): CB 71.259 71.259 72.319 -1.060 RESID 482 (T): H 7.750 7.750 8.060 -0.310 RESID 483 (G): N 107.028 107.028 108.942 -1.914 RESID 483 (G): C 175.915 175.915 174.349 1.566 RESID 483 (G): CA 44.838 44.838 46.295 -1.457 RESID 483 (G): H 9.118 9.118 8.763 0.355 RESID 484 (L): N 119.085 119.085 121.385 -2.300 RESID 484 (L): HA 4.438 4.438 4.216 0.222 RESID 484 (L): C 177.210 177.210 176.598 0.612 RESID 484 (L): CA 54.843 54.843 55.370 -0.527 RESID 484 (L): CB 42.905 42.905 42.352 0.553 RESID 484 (L): H 7.635 7.635 8.086 -0.451 RESID 485 (H): N 117.566 117.566 115.212 2.354 RESID 485 (H): HA 4.206 4.206 4.276 -0.070 RESID 485 (H): C 173.625 173.625 173.641 -0.016 RESID 485 (H): CA 58.759 58.759 57.015 1.744 RESID 485 (H): CB 28.844 28.844 29.515 -0.671 RESID 485 (H): H 8.685 8.685 8.189 0.496 RESID 486 (D): N 115.776 115.776 116.498 -0.722 RESID 486 (D): HA 4.821 4.821 4.696 0.125 RESID 486 (D): C 172.539 172.539 174.028 -1.489 RESID 486 (D): CA 51.249 51.249 52.764 -1.515 RESID 486 (D): CB 44.172 44.172 43.185 0.987 RESID 486 (D): H 7.558 7.558 7.738 -0.180 RESID 487 (V): N 119.107 119.107 120.766 -1.659 RESID 487 (V): HA 3.923 3.923 4.358 -0.435 RESID 487 (V): C 175.504 175.504 174.140 1.364 RESID 487 (V): CA 61.101 61.101 59.139 1.962 RESID 487 (V): CB 32.566 32.566 33.005 -0.439 RESID 487 (V): H 8.694 8.694 8.318 0.376 RESID 488 (P): HA 4.848 4.848 4.724 0.124 RESID 488 (P): C 172.542 172.542 175.309 -2.767 RESID 488 (P): CA 62.379 62.379 61.918 0.461 RESID 488 (P): CB 32.218 32.218 32.470 -0.252 RESID 489 (Q): N 115.692 115.692 118.857 -3.165 RESID 489 (Q): HA 4.471 4.471 4.563 -0.092 RESID 489 (Q): C 175.929 175.929 174.965 0.964 RESID 489 (Q): CA 54.200 54.200 54.819 -0.619 RESID 489 (Q): CB 31.296 31.296 32.036 -0.740 RESID 489 (Q): H 8.688 8.688 8.465 0.223 RESID 490 (A): N 124.403 124.403 126.499 -2.096 RESID 490 (A): HA 3.654 3.654 4.162 -0.508 RESID 490 (A): C 178.604 178.604 178.079 0.525 RESID 490 (A): CA 53.976 53.976 52.833 1.143 RESID 490 (A): CB 17.894 17.894 18.666 -0.772 RESID 490 (A): H 8.660 8.660 8.654 0.006 RESID 491 (G): N 112.651 112.651 113.226 -0.575 RESID 491 (G): C 174.870 174.870 173.798 1.072 RESID 491 (G): CA 44.979 44.979 44.746 0.233 RESID 491 (G): H 9.116 9.116 8.913 0.203 RESID 492 (D): N 121.686 121.686 121.130 0.556 RESID 492 (D): HA 4.602 4.602 4.855 -0.253 RESID 492 (D): C 175.548 175.548 175.095 0.453 RESID 492 (D): CA 55.636 55.636 53.679 1.956 RESID 492 (D): CB 41.879 41.879 42.977 -1.098 RESID 492 (D): H 8.171 8.171 7.785 0.386 RESID 493 (R): N 119.848 119.848 117.544 2.304 RESID 493 (R): HA 5.116 5.116 5.424 -0.308 RESID 493 (R): C 176.668 176.668 175.915 0.753 RESID 493 (R): CA 54.893 54.893 55.076 -0.183 RESID 493 (R): CB 31.540 31.540 32.097 -0.557 RESID 493 (R): H 8.863 8.863 8.465 0.398 RESID 494 (F): N 119.514 119.514 116.049 3.465 RESID 494 (F): HA 6.168 6.168 5.439 0.729 RESID 494 (F): C 173.470 173.470 173.173 0.297 RESID 494 (F): CA 54.772 54.772 55.830 -1.058 RESID 494 (F): CB 45.207 45.207 43.106 2.101 RESID 494 (F): H 8.565 8.565 8.908 -0.343 RESID 495 (M): N 118.693 118.693 120.914 -2.221 RESID 495 (M): HA 5.158 5.158 4.911 0.247 RESID 495 (M): C 174.326 174.326 173.859 0.467 RESID 495 (M): CA 55.320 55.320 54.449 0.871 RESID 495 (M): CB 37.170 37.170 36.407 0.763 RESID 495 (M): H 8.951 8.951 9.160 -0.209 RESID 496 (V): N 123.902 123.902 128.195 -4.293 RESID 496 (V): HA 4.869 4.869 4.372 0.497 RESID 496 (V): C 175.617 175.617 174.312 1.305 RESID 496 (V): CA 62.391 62.391 61.698 0.693 RESID 496 (V): CB 33.351 33.351 32.831 0.520 RESID 496 (V): H 8.244 8.244 8.528 -0.284 RESID 497 (F): N 126.640 126.640 127.449 -0.809 RESID 497 (F): HA 4.857 4.857 4.785 0.072 RESID 497 (F): C 174.282 174.282 174.812 -0.530 RESID 497 (F): CA 57.527 57.527 56.155 1.372 RESID 497 (F): CB 42.877 42.877 42.505 0.372 RESID 497 (F): H 8.247 8.247 8.547 -0.300 RESID 498 (E): N 120.485 120.485 127.182 -6.697 RESID 498 (E): HA 4.274 4.274 4.382 -0.108 RESID 498 (E): C 175.443 175.443 177.140 -1.697 RESID 498 (E): CA 57.167 57.167 55.881 1.286 RESID 498 (E): CB 29.824 29.824 30.827 -1.003 RESID 498 (E): H 8.665 8.665 8.706 -0.041 RESID 499 (D): N 119.698 119.698 127.166 -7.468 RESID 499 (D): HA 4.706 4.706 4.280 0.426 RESID 499 (D): CA 53.597 53.597 57.871 -4.274 RESID 499 (D): CB 42.242 42.242 41.239 1.002 RESID 499 (D): H 8.157 8.157 8.857 -0.700 RESID 500 (E): N 123.477 123.477 118.528 4.949 RESID 500 (E): HA 4.172 4.172 4.011 0.161 RESID 500 (E): C 177.182 177.182 178.906 -1.724 RESID 500 (E): CA 58.131 58.131 59.219 -1.088 RESID 500 (E): CB 29.985 29.985 28.715 1.270 RESID 500 (E): H 8.880 8.880 8.352 0.528 RESID 501 (K): N 121.327 121.327 119.018 2.309 RESID 501 (K): HA 4.785 4.785 4.205 0.580 RESID 501 (K): C 177.994 177.994 178.838 -0.844 RESID 501 (K): CA 58.206 58.206 58.590 -0.384 RESID 501 (K): CB 32.096 32.096 31.876 0.220 RESID 501 (K): H 8.424 8.424 8.269 0.155 RESID 502 (K): N 120.707 120.707 118.494 2.213 RESID 502 (K): HA 4.171 4.171 4.091 0.080 RESID 502 (K): C 177.100 177.100 178.474 -1.374 RESID 502 (K): CA 57.241 57.241 57.316 -0.075 RESID 502 (K): CB 32.595 32.595 32.244 0.351 RESID 502 (K): H 8.091 8.091 7.456 0.635 RESID 503 (A): N 122.298 122.298 122.707 -0.409 RESID 503 (A): HA 3.924 3.924 4.239 -0.315 RESID 503 (A): C 177.986 177.986 180.174 -2.188 RESID 503 (A): CA 53.771 53.771 54.957 -1.186 RESID 503 (A): CB 18.791 18.791 18.533 0.258 RESID 503 (A): H 7.861 7.861 8.308 -0.447 RESID 504 (R): N 118.387 118.387 117.850 0.537 RESID 504 (R): HA 3.782 3.782 4.161 -0.379 RESID 504 (R): C 176.796 176.796 177.693 -0.897 RESID 504 (R): CA 57.397 57.397 58.378 -0.981 RESID 504 (R): CB 30.329 30.329 30.371 -0.042 RESID 504 (R): H 8.050 8.050 8.331 -0.281 RESID 505 (Q): N 119.977 119.977 116.639 3.338 RESID 505 (Q): HA 4.729 4.729 4.195 0.534 RESID 505 (Q): C 177.193 177.193 177.199 -0.006 RESID 505 (Q): CA 57.228 57.228 57.856 -0.628 RESID 505 (Q): CB 29.115 29.115 28.359 0.756 RESID 505 (Q): H 8.094 8.094 7.707 0.387 RESID 506 (I): N 121.055 121.055 117.662 3.393 RESID 506 (I): HA 4.024 4.024 4.061 -0.037 RESID 506 (I): C 177.411 177.411 177.187 0.224 RESID 506 (I): CA 62.366 62.366 61.733 0.633 RESID 506 (I): CB 37.954 37.954 38.678 -0.725 RESID 506 (I): H 8.079 8.079 7.596 0.483 RESID 507 (G): N 110.948 110.948 103.410 7.538 RESID 507 (G): C 174.601 174.601 174.692 -0.091 RESID 507 (G): CA 46.128 46.128 45.691 0.437 RESID 507 (G): H 8.412 8.412 8.464 -0.052 RESID 508 (E): N 120.252 120.252 120.164 0.088 RESID 508 (E): HA 4.229 4.229 3.866 0.363 RESID 508 (E): C 176.867 176.867 175.627 1.240 RESID 508 (E): CA 57.458 57.458 59.233 -1.774 RESID 508 (E): CB 30.096 30.096 28.521 1.575 RESID 508 (E): H 8.256 8.256 8.910 -0.654 RESID 509 (A): N 124.066 124.066 120.476 3.590 RESID 509 (A): HA 4.323 4.323 4.336 -0.013 RESID 509 (A): C 177.758 177.758 177.616 0.142 RESID 509 (A): CA 53.013 53.013 53.268 -0.255 RESID 509 (A): CB 19.054 19.054 19.760 -0.706 RESID 509 (A): H 8.177 8.177 7.897 0.280 RESID 510 (R): N 119.208 119.208 119.028 0.180 RESID 510 (R): HA 4.314 4.314 4.467 -0.153 RESID 510 (R): C 175.770 175.770 174.863 0.907 RESID 510 (R): CA 56.569 56.569 54.983 1.586 RESID 510 (R): CB 30.565 30.565 31.757 -1.192 RESID 510 (R): H 8.218 8.218 7.946 0.272 RESID 511 (A): N 125.888 125.888 125.530 0.358 RESID 511 (A): C 177.589 177.589 175.895 1.694 RESID 511 (A): CA 52.707 52.707 50.844 1.863 RESID 511 (A): CB 19.244 19.244 21.114 -1.870 RESID 511 (A): H 8.441 8.441 8.367 0.074 RESID 512 (Q): N 119.628 119.628 117.842 1.786 RESID 512 (Q): HA 4.373 4.373 4.300 0.073 RESID 512 (Q): C 175.828 175.828 174.291 1.537 RESID 512 (Q): CA 55.972 55.972 55.922 0.050 RESID 512 (Q): CB 29.605 29.605 30.365 -0.760 RESID 512 (Q): H 8.376 8.376 8.235 0.141 RESID 513 (R): N 122.345 122.345 123.970 -1.625 RESID 513 (R): HA 4.348 4.348 4.171 0.177 RESID 513 (R): C 175.344 175.344 175.318 0.026 RESID 513 (R): CA 56.302 56.302 56.756 -0.454 RESID 513 (R): CB 30.748 30.748 31.063 -0.315 RESID 513 (R): H 8.314 8.314 8.546 -0.232 N HA C CA CB H RESID 402 (L): 5.428 0.289 -0.266 0.339 0.550 0.991 RESID 403 (L): 3.453 0.412 0.314 0.061 1.138 0.553 RESID 404 (V): 3.662 0.294 0.985 0.024 1.208 -0.015 RESID 405 (S): 3.849 -0.105 2.085 1.211 -0.572 0.441 RESID 406 (E): -0.152 -0.043 1.054 0.423 3.002 -0.233 RESID 407 (M): -1.784 ----- 1.135 1.161 0.594 0.249 RESID 408 (E): -3.053 ----- -0.638 0.130 2.432 -0.470 RESID 409 (E): -2.423 -0.078 1.096 -0.469 0.662 -0.400 RESID 410 (L): -1.773 -0.285 3.022 1.256 -0.397 0.035 RESID 411 (K): -4.755 -0.407 1.247 0.494 -0.413 -0.450 RESID 412 (A): -5.682 -0.146 0.502 0.075 -0.442 -0.755 RESID 413 (N): 0.918 -0.123 -0.159 0.502 -1.129 0.152 RESID 414 (P): ----- 0.160 0.335 -0.265 0.097 ----- RESID 415 (N): -1.578 0.004 0.831 1.384 0.759 0.278 RESID 416 (R): -4.648 ----- -0.036 ----- ----- -0.215 RESID 417 (R): ----- ----- ----- -0.777 ----- ----- RESID 418 (A): 1.782 0.785 -0.055 0.119 0.335 0.236 RESID 419 (V): 1.522 0.142 1.258 -0.817 2.325 1.025 RESID 420 (G): 2.563 ----- 0.039 4.449 ----- -1.611 RESID 421 (T): -0.932 0.351 -1.546 -1.037 1.442 0.286 RESID 422 (V): -1.962 0.125 0.096 -1.011 0.993 -0.146 RESID 423 (I): 4.765 -0.008 -0.735 0.008 -0.110 0.957 RESID 424 (E): -1.235 -0.061 -1.290 0.276 0.021 -0.612 RESID 425 (A): 0.614 0.312 -1.155 1.262 1.122 0.334 RESID 426 (K): -6.296 -0.144 -1.119 0.477 -0.125 0.061 RESID 427 (L): 4.510 -0.438 -0.466 0.679 -1.476 0.399 RESID 428 (D): 6.860 -0.005 -0.068 0.194 1.450 -0.570 RESID 429 (K): 1.288 -0.122 0.298 1.561 0.414 0.215 RESID 430 (G): -1.109 ----- -0.147 0.547 ----- -0.338 RESID 431 (R): -2.741 -0.012 0.441 0.452 1.966 -0.437 RESID 432 (G): 3.141 ----- -0.294 -0.055 ----- 0.522 RESID 433 (P): ----- -0.048 1.048 0.543 1.403 ----- RESID 434 (V): 6.084 -0.389 0.138 1.707 1.211 1.677 RESID 435 (A): -6.286 0.219 -0.650 -0.072 0.844 -0.961 RESID 436 (T): -1.653 -0.230 -0.772 0.364 -0.391 0.546 RESID 437 (L): 5.515 -0.065 0.355 0.152 -1.192 0.632 RESID 438 (L): 0.421 -0.745 0.912 -0.091 -0.647 1.008 RESID 439 (V): 2.897 -0.590 1.297 1.261 -1.618 0.763 RESID 440 (Q): -1.358 0.164 0.422 -0.024 1.673 0.837 RESID 441 (A): 2.254 -0.010 -2.206 -0.499 3.063 -0.056 RESID 442 (G): 2.613 ----- -1.155 -0.312 ----- 0.512 RESID 443 (T): -5.723 0.460 -0.065 -0.245 0.397 -0.207 RESID 444 (L): 3.146 -0.168 -0.056 0.301 1.218 0.275 RESID 445 (K): 1.141 0.207 0.870 0.626 -1.123 0.898 RESID 446 (V): -1.266 -0.511 0.450 1.858 0.806 -1.021 RESID 447 (G): 1.769 ----- 0.737 -0.305 ----- 0.189 RESID 448 (D): 2.268 -0.098 0.818 2.638 -0.586 0.280 RESID 449 (P): ----- -0.189 -0.374 -0.449 -0.412 ----- RESID 450 (I): -1.507 0.604 -0.865 0.431 2.089 -0.186 RESID 451 (V): 0.875 -0.099 0.545 0.636 0.969 0.164 RESID 452 (V): -2.228 0.275 -2.309 -1.004 0.502 -0.833 RESID 453 (G): -4.394 ----- 1.101 0.412 ----- -0.336 RESID 454 (T): 0.911 -0.047 0.064 -0.762 -0.788 0.659 RESID 455 (T): -0.066 0.326 0.633 -1.478 -1.657 0.779 RESID 456 (Y): -3.040 -0.150 -0.614 0.887 -0.993 0.538 RESID 457 (G): -4.691 ----- -0.342 1.375 ----- -0.608 RESID 458 (R): 3.385 -0.003 0.591 0.045 -1.729 -0.764 RESID 459 (V): -3.128 -0.661 0.749 0.603 0.170 -0.001 RESID 460 (R): 2.227 -0.056 0.029 0.399 -0.791 -0.053 RESID 461 (A): 1.781 -0.137 -0.399 0.701 -0.115 -0.869 RESID 462 (M): -2.658 0.349 0.198 0.997 2.024 0.091 RESID 463 (V): -5.673 0.034 1.440 -0.020 0.953 0.119 RESID 464 (N): -1.452 -0.278 0.412 -0.039 -1.439 0.061 RESID 465 (D): -1.570 -0.038 -0.364 -0.296 -0.904 0.625 RESID 466 (S): 1.490 0.262 -0.200 -0.390 0.072 -0.714 RESID 467 (G): 0.966 ----- 0.102 0.527 ----- 0.191 RESID 468 (R): 0.863 0.073 -0.007 0.393 0.436 0.083 RESID 469 (R): -1.732 0.046 1.049 1.022 -0.184 -0.055 RESID 470 (V): -4.707 -0.043 0.165 -0.194 0.929 -0.661 RESID 471 (K): 0.421 0.178 0.513 -1.120 0.587 0.233 RESID 472 (E): -1.608 0.238 -1.363 0.561 0.434 -0.263 RESID 473 (A): 1.095 0.006 -0.893 1.435 1.777 0.108 RESID 474 (G): 2.039 ----- -1.581 1.674 ----- -0.606 RESID 475 (P): ----- -0.269 0.320 0.965 0.421 ----- RESID 476 (S): -1.384 0.080 -0.179 0.745 -0.227 -0.178 RESID 477 (M): 0.009 0.026 ----- 0.316 -1.014 0.610 RESID 478 (P): ----- 0.164 1.732 -0.144 0.191 ----- RESID 479 (V): -0.598 -0.015 -0.607 -0.410 0.247 -0.293 RESID 480 (E): -0.767 0.296 1.452 0.180 1.367 0.090 RESID 481 (I): -2.169 0.354 0.151 -0.278 0.808 0.519 RESID 482 (T): -0.957 -0.372 0.097 -0.254 -1.060 -0.310 RESID 483 (G): -1.914 ----- 1.566 -1.457 ----- 0.355 RESID 484 (L): -2.300 0.222 0.612 -0.527 0.553 -0.451 RESID 485 (H): 2.354 -0.070 -0.016 1.744 -0.671 0.496 RESID 486 (D): -0.722 0.125 -1.489 -1.515 0.987 -0.180 RESID 487 (V): -1.659 -0.435 1.364 1.962 -0.439 0.376 RESID 488 (P): ----- 0.124 -2.767 0.461 -0.252 ----- RESID 489 (Q): -3.165 -0.092 0.964 -0.619 -0.740 0.223 RESID 490 (A): -2.096 -0.508 0.525 1.143 -0.772 0.006 RESID 491 (G): -0.575 ----- 1.072 0.233 ----- 0.203 RESID 492 (D): 0.556 -0.253 0.453 1.956 -1.098 0.386 RESID 493 (R): 2.304 -0.308 0.753 -0.183 -0.557 0.398 RESID 494 (F): 3.465 0.729 0.297 -1.058 2.101 -0.343 RESID 495 (M): -2.221 0.247 0.467 0.871 0.763 -0.209 RESID 496 (V): -4.293 0.497 1.305 0.693 0.520 -0.284 RESID 497 (F): -0.809 0.072 -0.530 1.372 0.372 -0.300 RESID 498 (E): -6.697 -0.108 -1.697 1.286 -1.003 -0.041 RESID 499 (D): -7.468 0.426 ----- -4.274 1.002 -0.700 RESID 500 (E): 4.949 0.161 -1.724 -1.088 1.270 0.528 RESID 501 (K): 2.309 0.580 -0.844 -0.384 0.220 0.155 RESID 502 (K): 2.213 0.080 -1.374 -0.075 0.351 0.635 RESID 503 (A): -0.409 -0.315 -2.188 -1.186 0.258 -0.447 RESID 504 (R): 0.537 -0.379 -0.897 -0.981 -0.042 -0.281 RESID 505 (Q): 3.338 0.534 -0.006 -0.628 0.756 0.387 RESID 506 (I): 3.393 -0.037 0.224 0.633 -0.725 0.483 RESID 507 (G): 7.538 ----- -0.091 0.437 ----- -0.052 RESID 508 (E): 0.088 0.363 1.240 -1.774 1.575 -0.654 RESID 509 (A): 3.590 -0.013 0.142 -0.255 -0.706 0.280 RESID 510 (R): 0.180 -0.153 0.907 1.586 -1.192 0.272 RESID 511 (A): 0.358 ----- 1.694 1.863 -1.870 0.074 RESID 512 (Q): 1.786 0.073 1.537 0.050 -0.760 0.141 RESID 513 (R): -1.625 0.177 0.026 -0.454 -0.315 -0.232 DATA CS_STAT_INFO N RMS: 3.105 ppm Count: 105 Average Difference: 0.088 +/- 3.118 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 120 Average Difference: -0.049 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 110 Average Difference: -0.073 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 112 Average Difference: -0.243 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 99 Average Difference: -0.236 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 105 Average Difference: -0.050 +/- 0.526 ppm