For BMRB entry 19213: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 430 (A): N 132.375 132.375 123.258 9.117 RESID 430 (A): CA 51.092 51.092 51.877 -0.785 RESID 430 (A): CB 21.474 21.474 20.186 1.288 RESID 430 (A): H 8.772 8.772 8.067 0.705 RESID 431 (A): N 117.710 117.710 123.459 -5.749 RESID 431 (A): HA 4.346 4.346 4.419 -0.073 RESID 431 (A): C 177.537 177.537 177.302 0.235 RESID 431 (A): CA 52.341 52.341 52.545 -0.204 RESID 431 (A): CB 19.209 19.209 19.138 0.071 RESID 431 (A): H 8.180 8.180 8.412 -0.232 RESID 432 (V): N 120.378 120.378 119.395 0.983 RESID 432 (V): HA 4.045 4.045 4.093 -0.048 RESID 432 (V): C 175.692 175.692 175.205 0.487 RESID 432 (V): CA 62.172 62.172 61.965 0.207 RESID 432 (V): CB 33.029 33.029 32.611 0.417 RESID 432 (V): H 8.191 8.191 7.511 0.680 RESID 433 (Q): N 124.398 124.398 125.363 -0.965 RESID 433 (Q): CA 54.855 54.855 54.983 -0.128 RESID 433 (Q): CB 29.530 29.530 29.799 -0.269 RESID 433 (Q): H 8.525 8.525 8.467 0.058 RESID 435 (S): HA 4.074 4.074 4.057 0.017 RESID 435 (S): C 178.865 178.865 175.642 3.223 RESID 435 (S): CA 60.402 60.402 61.027 -0.625 RESID 435 (S): CB 62.858 62.858 62.764 0.094 RESID 436 (E): N 119.935 119.935 119.542 0.393 RESID 436 (E): HA 4.309 4.309 4.144 0.165 RESID 436 (E): C 176.654 176.654 176.813 -0.159 RESID 436 (E): CA 56.095 56.095 57.803 -1.708 RESID 436 (E): CB 30.278 30.278 30.176 0.102 RESID 436 (E): H 7.847 7.847 7.651 0.196 RESID 437 (L): N 120.616 120.616 120.482 0.134 RESID 437 (L): CA 55.492 55.492 53.830 1.662 RESID 437 (L): CB 43.512 43.512 43.229 0.283 RESID 437 (L): H 7.349 7.349 7.919 -0.570 RESID 440 (R): HA 3.274 3.274 3.889 -0.615 RESID 440 (R): C 175.983 175.983 178.274 -2.291 RESID 440 (R): CA 60.018 60.018 58.605 1.413 RESID 440 (R): CB 30.268 30.268 29.970 0.298 RESID 441 (Q): N 117.801 117.801 119.444 -1.643 RESID 441 (Q): HA 3.804 3.804 4.448 -0.644 RESID 441 (Q): C 178.030 178.030 177.548 0.482 RESID 441 (Q): CA 58.764 58.764 58.301 0.463 RESID 441 (Q): CB 27.434 27.434 28.470 -1.036 RESID 441 (Q): H 8.079 8.079 8.405 -0.326 RESID 442 (A): N 120.194 120.194 122.947 -2.753 RESID 442 (A): HA 4.123 4.123 4.143 -0.020 RESID 442 (A): C 181.577 181.577 179.373 2.204 RESID 442 (A): CA 54.940 54.940 54.829 0.111 RESID 442 (A): CB 18.705 18.705 18.445 0.260 RESID 442 (A): H 7.914 7.914 7.438 0.476 RESID 443 (I): N 120.712 120.712 115.531 5.181 RESID 443 (I): HA 3.445 3.445 3.589 -0.144 RESID 443 (I): C 177.663 177.663 177.629 0.034 RESID 443 (I): CA 65.907 65.907 64.188 1.719 RESID 443 (I): CB 37.169 37.169 36.868 0.301 RESID 443 (I): H 7.663 7.663 7.260 0.403 RESID 444 (F): N 119.033 119.033 119.068 -0.035 RESID 444 (F): HA 4.311 4.311 4.144 0.167 RESID 444 (F): C 178.273 178.273 177.880 0.393 RESID 444 (F): CA 58.956 58.956 61.500 -2.544 RESID 444 (F): CB 38.154 38.154 38.074 0.080 RESID 444 (F): H 8.077 8.077 7.512 0.565 RESID 445 (E): N 115.469 115.469 120.132 -4.663 RESID 445 (E): HA 4.399 4.399 3.990 0.409 RESID 445 (E): C 179.822 179.822 179.058 0.764 RESID 445 (E): CA 58.472 58.472 59.778 -1.306 RESID 445 (E): CB 28.797 28.797 29.293 -0.496 RESID 445 (E): H 8.746 8.746 8.168 0.578 RESID 446 (T): N 117.987 117.987 116.225 1.762 RESID 446 (T): HA 4.067 4.067 4.009 0.058 RESID 446 (T): C 175.802 175.802 176.740 -0.938 RESID 446 (T): CA 66.959 66.959 66.909 0.050 RESID 446 (T): CB 68.289 68.289 68.535 -0.246 RESID 446 (T): H 8.139 8.139 7.562 0.577 RESID 447 (L): N 122.061 122.061 121.292 0.769 RESID 447 (L): HA 3.874 3.874 3.990 -0.116 RESID 447 (L): C 179.377 179.377 179.031 0.346 RESID 447 (L): CA 58.858 58.858 57.994 0.864 RESID 447 (L): CB 42.709 42.709 41.194 1.515 RESID 447 (L): H 8.608 8.608 7.542 1.066 RESID 448 (V): N 108.293 108.293 118.053 -9.760 RESID 448 (V): HA 3.973 3.973 3.704 0.269 RESID 448 (V): C 177.414 177.414 177.634 -0.220 RESID 448 (V): CA 64.624 64.624 66.275 -1.651 RESID 448 (V): CB 29.895 29.895 30.995 -1.100 RESID 448 (V): H 7.783 7.783 7.966 -0.183 RESID 449 (A): N 124.901 124.901 123.227 1.674 RESID 449 (A): HA 4.291 4.291 4.036 0.255 RESID 449 (A): C 181.177 181.177 179.587 1.590 RESID 449 (A): CA 55.144 55.144 55.370 -0.225 RESID 449 (A): CB 18.558 18.558 18.315 0.243 RESID 449 (A): H 7.477 7.477 8.740 -1.263 RESID 450 (K): N 118.438 118.438 118.537 -0.099 RESID 450 (K): HA 4.194 4.194 4.163 0.031 RESID 450 (K): C 180.027 180.027 179.534 0.493 RESID 450 (K): CA 58.274 58.274 58.672 -0.398 RESID 450 (K): CB 31.673 31.673 32.351 -0.678 RESID 450 (K): H 8.835 8.835 8.243 0.592 RESID 451 (G): N 108.035 108.035 107.626 0.409 RESID 451 (G): C 173.706 173.706 176.306 -2.600 RESID 451 (G): CA 47.992 47.992 47.355 0.637 RESID 451 (G): H 8.765 8.765 8.589 0.176 RESID 452 (R): N 122.460 122.460 120.086 2.374 RESID 452 (R): HA 4.080 4.080 4.146 -0.066 RESID 452 (R): C 178.863 178.863 177.893 0.970 RESID 452 (R): CA 60.572 60.572 58.986 1.586 RESID 452 (R): CB 30.407 30.407 29.869 0.538 RESID 452 (R): H 8.272 8.272 7.943 0.329 RESID 453 (E): N 119.784 119.784 119.604 0.180 RESID 453 (E): HA 4.096 4.096 4.140 -0.044 RESID 453 (E): C 178.778 178.778 178.565 0.213 RESID 453 (E): CA 59.023 59.023 58.682 0.341 RESID 453 (E): CB 30.241 30.241 29.856 0.385 RESID 453 (E): H 7.894 7.894 7.622 0.272 RESID 454 (L): N 119.313 119.313 118.275 1.038 RESID 454 (L): HA 4.171 4.171 4.052 0.119 RESID 454 (L): C 178.457 178.457 178.829 -0.372 RESID 454 (L): CA 57.869 57.869 57.452 0.417 RESID 454 (L): CB 42.922 42.922 42.246 0.676 RESID 454 (L): H 8.328 8.328 8.450 -0.122 RESID 455 (L): N 113.192 113.192 115.011 -1.819 RESID 455 (L): HA 4.380 4.380 4.316 0.064 RESID 455 (L): C 176.795 176.795 176.342 0.453 RESID 455 (L): CA 54.643 54.643 54.290 0.353 RESID 455 (L): CB 43.897 43.897 42.380 1.517 RESID 455 (L): H 7.424 7.424 7.348 0.076 RESID 456 (A): N 124.175 124.175 119.692 4.483 RESID 456 (A): HA 4.244 4.244 4.166 0.078 RESID 456 (A): C 177.051 177.051 176.875 0.176 RESID 456 (A): CA 52.975 52.975 52.443 0.532 RESID 456 (A): CB 16.514 16.514 16.269 0.245 RESID 456 (A): H 8.573 8.573 7.217 1.356 RESID 457 (C): N 111.282 111.282 118.632 -7.350 RESID 457 (C): HA 5.592 5.592 4.495 1.097 RESID 457 (C): C 172.935 172.935 175.090 -2.155 RESID 457 (C): CA 54.876 54.876 59.486 -4.610 RESID 457 (C): CB 29.887 29.887 29.792 0.095 RESID 457 (C): H 7.000 7.000 7.848 -0.848 RESID 458 (D): N 117.373 117.373 120.645 -3.272 RESID 458 (D): HA 4.834 4.834 4.624 0.210 RESID 458 (D): C 175.463 175.463 175.726 -0.263 RESID 458 (D): CA 57.972 57.972 56.395 1.577 RESID 458 (D): CB 42.753 42.753 41.369 1.384 RESID 458 (D): H 7.265 7.265 8.446 -1.181 RESID 459 (R): N 117.328 117.328 118.290 -0.962 RESID 459 (R): HA 5.511 5.511 4.949 0.562 RESID 459 (R): C 174.652 174.652 173.799 0.853 RESID 459 (R): CA 55.593 55.593 54.932 0.661 RESID 459 (R): CB 35.294 35.294 33.509 1.785 RESID 459 (R): H 8.099 8.099 7.495 0.604 RESID 460 (V): N 127.029 127.029 120.530 6.499 RESID 460 (V): HA 5.182 5.182 4.495 0.687 RESID 460 (V): C 174.538 174.538 172.895 1.643 RESID 460 (V): CA 61.684 61.684 60.901 0.783 RESID 460 (V): CB 35.157 35.157 34.916 0.241 RESID 460 (V): H 9.215 9.215 8.558 0.657 RESID 461 (I): N 118.191 118.191 125.214 -7.023 RESID 461 (I): HA 5.269 5.269 4.551 0.718 RESID 461 (I): C 174.436 174.436 173.340 1.096 RESID 461 (I): CA 58.897 58.897 59.142 -0.245 RESID 461 (I): CB 41.973 41.973 41.602 0.371 RESID 461 (I): H 9.051 9.051 8.343 0.708 RESID 462 (V): N 119.036 119.036 127.227 -8.191 RESID 462 (V): HA 4.218 4.218 4.399 -0.181 RESID 462 (V): C 173.040 173.040 173.989 -0.949 RESID 462 (V): CA 62.382 62.382 60.755 1.627 RESID 462 (V): CB 33.016 33.016 34.067 -1.051 RESID 462 (V): H 7.266 7.266 8.002 -0.736 RESID 463 (Y): N 131.813 131.813 123.069 8.744 RESID 463 (Y): HA 4.634 4.634 5.191 -0.557 RESID 463 (Y): C 172.062 172.062 173.132 -1.070 RESID 463 (Y): CA 54.971 54.971 54.854 0.117 RESID 463 (Y): CB 40.572 40.572 41.129 -0.557 RESID 463 (Y): H 8.796 8.796 7.308 1.488 RESID 464 (A): N 127.309 127.309 123.208 4.101 RESID 464 (A): HA 3.810 3.810 4.080 -0.270 RESID 464 (A): C 176.605 176.605 175.909 0.696 RESID 464 (A): CA 50.931 50.931 50.484 0.447 RESID 464 (A): CB 21.945 21.945 19.974 1.971 RESID 464 (A): H 8.423 8.423 8.166 0.257 RESID 465 (F): N 119.567 119.567 120.895 -1.328 RESID 465 (F): HA 4.635 4.635 4.456 0.179 RESID 465 (F): C 176.576 176.576 175.550 1.026 RESID 465 (F): CA 57.430 57.430 59.828 -2.398 RESID 465 (F): CB 41.434 41.434 40.168 1.266 RESID 465 (F): H 7.687 7.687 8.737 -1.050 RESID 466 (D): N 120.914 120.914 122.404 -1.490 RESID 466 (D): HA 4.699 4.699 4.884 -0.185 RESID 466 (D): C 178.481 178.481 176.844 1.637 RESID 466 (D): CA 51.837 51.837 53.230 -1.393 RESID 466 (D): CB 40.950 40.950 42.614 -1.664 RESID 466 (D): H 7.829 7.829 8.055 -0.226 RESID 467 (D): N 115.889 115.889 117.713 -1.824 RESID 467 (D): HA 4.018 4.018 4.586 -0.568 RESID 467 (D): C 176.022 176.022 176.049 -0.027 RESID 467 (D): CA 56.052 56.052 56.121 -0.070 RESID 467 (D): CB 40.144 40.144 40.583 -0.439 RESID 467 (D): H 8.138 8.138 8.722 -0.584 RESID 468 (N): N 116.903 116.903 117.926 -1.023 RESID 468 (N): HA 4.954 4.954 4.839 0.115 RESID 468 (N): C 174.155 174.155 174.705 -0.550 RESID 468 (N): CA 52.052 52.052 52.429 -0.377 RESID 468 (N): CB 39.733 39.733 37.921 1.812 RESID 468 (N): H 8.076 8.076 8.217 -0.141 RESID 469 (Y): N 112.788 112.788 113.664 -0.876 RESID 469 (Y): HA 3.249 3.249 4.186 -0.937 RESID 469 (Y): C 175.377 175.377 174.533 0.844 RESID 469 (Y): CA 61.891 61.891 58.974 2.917 RESID 469 (Y): CB 34.352 34.352 36.081 -1.728 RESID 469 (Y): H 7.785 7.785 7.571 0.214 RESID 470 (V): N 122.718 122.718 118.329 4.389 RESID 470 (V): HA 4.010 4.010 4.364 -0.354 RESID 470 (V): CA 63.699 63.699 61.811 1.888 RESID 470 (V): CB 30.721 30.721 33.115 -2.394 RESID 470 (V): H 8.666 8.666 7.394 1.272 RESID 471 (G): C 170.959 170.959 172.850 -1.891 RESID 471 (G): CA 43.674 43.674 43.593 0.081 RESID 472 (T): N 118.003 118.003 115.513 2.490 RESID 472 (T): HA 4.931 4.931 4.599 0.332 RESID 472 (T): C 174.282 174.282 173.972 0.310 RESID 472 (T): CA 61.142 61.142 61.494 -0.352 RESID 472 (T): CB 70.941 70.941 70.985 -0.044 RESID 472 (T): H 8.150 8.150 7.992 0.158 RESID 473 (V): N 126.802 126.802 129.976 -3.174 RESID 473 (V): HA 4.552 4.552 4.152 0.400 RESID 473 (V): C 175.472 175.472 176.849 -1.377 RESID 473 (V): CA 62.066 62.066 62.614 -0.548 RESID 473 (V): CB 29.572 29.572 29.614 -0.042 RESID 473 (V): H 8.740 8.740 9.206 -0.466 RESID 474 (V): N 122.729 122.729 121.943 0.786 RESID 474 (V): HA 4.394 4.394 4.062 0.332 RESID 474 (V): C 175.653 175.653 174.687 0.966 RESID 474 (V): CA 62.168 62.168 62.450 -0.282 RESID 474 (V): CB 32.041 32.041 31.307 0.734 RESID 474 (V): H 7.753 7.753 8.051 -0.298 RESID 475 (A): N 117.768 117.768 121.005 -3.237 RESID 475 (A): HA 4.493 4.493 4.654 -0.161 RESID 475 (A): C 174.317 174.317 174.530 -0.213 RESID 475 (A): CA 52.144 52.144 52.035 0.109 RESID 475 (A): CB 23.434 23.434 21.355 2.079 RESID 475 (A): H 7.366 7.366 7.113 0.253 RESID 476 (E): N 122.294 122.294 122.555 -0.261 RESID 476 (E): HA 5.143 5.143 4.687 0.456 RESID 476 (E): C 173.452 173.452 174.713 -1.261 RESID 476 (E): CA 55.216 55.216 55.702 -0.486 RESID 476 (E): CB 36.288 36.288 33.272 3.016 RESID 476 (E): H 8.455 8.455 8.544 -0.089 RESID 477 (S): N 121.014 121.014 120.614 0.400 RESID 477 (S): HA 4.910 4.910 4.937 -0.027 RESID 477 (S): C 173.417 173.417 172.335 1.082 RESID 477 (S): CA 56.576 56.576 57.440 -0.864 RESID 477 (S): CB 63.836 63.836 64.706 -0.870 RESID 477 (S): H 8.867 8.867 8.449 0.418 RESID 478 (V): N 128.791 128.791 122.183 6.608 RESID 478 (V): HA 5.361 5.361 4.832 0.529 RESID 478 (V): C 172.729 172.729 174.740 -2.011 RESID 478 (V): CA 58.657 58.657 59.536 -0.879 RESID 478 (V): CB 35.971 35.971 35.708 0.264 RESID 478 (V): H 9.143 9.143 8.280 0.863 RESID 479 (A): N 129.671 129.671 127.756 1.915 RESID 479 (A): HA 4.373 4.373 4.427 -0.054 RESID 479 (A): C 176.732 176.732 177.143 -0.411 RESID 479 (A): CA 52.231 52.231 52.409 -0.178 RESID 479 (A): CB 20.053 20.053 19.903 0.150 RESID 479 (A): H 8.632 8.632 8.435 0.197 RESID 480 (E): N 120.434 120.434 119.097 1.337 RESID 480 (E): HA 4.028 4.028 4.068 -0.040 RESID 480 (E): C 177.151 177.151 176.766 0.385 RESID 480 (E): CA 58.179 58.179 57.368 0.811 RESID 480 (E): CB 29.797 29.797 29.268 0.529 RESID 480 (E): H 8.558 8.558 8.517 0.041 RESID 481 (G): N 110.914 110.914 111.987 -1.073 RESID 481 (G): C 174.073 174.073 173.880 0.193 RESID 481 (G): CA 44.681 44.681 44.148 0.533 RESID 481 (G): H 8.539 8.539 8.569 -0.030 RESID 482 (W): N 119.508 119.508 122.002 -2.494 RESID 482 (W): HA 5.290 5.290 4.979 0.311 RESID 482 (W): CA 53.659 53.659 54.203 -0.544 RESID 482 (W): CB 29.487 29.487 29.458 0.029 RESID 482 (W): H 7.009 7.009 7.238 -0.229 RESID 483 (P): HA 4.426 4.426 4.577 -0.151 RESID 483 (P): C 175.722 175.722 175.668 0.054 RESID 483 (P): CA 63.259 63.259 62.629 0.630 RESID 483 (P): CB 33.238 33.238 32.455 0.783 RESID 484 (Q): N 121.488 121.488 122.882 -1.394 RESID 484 (Q): HA 4.936 4.936 4.423 0.513 RESID 484 (Q): C 176.405 176.405 175.030 1.375 RESID 484 (Q): CA 55.688 55.688 55.480 0.208 RESID 484 (Q): CB 29.565 29.565 30.787 -1.222 RESID 484 (Q): H 8.646 8.646 8.500 0.146 RESID 485 (A): N 133.617 133.617 126.279 7.338 RESID 485 (A): HA 4.340 4.340 4.503 -0.163 RESID 485 (A): C 176.317 176.317 176.103 0.214 RESID 485 (A): CA 51.289 51.289 51.969 -0.680 RESID 485 (A): CB 20.581 20.581 20.300 0.281 RESID 485 (A): H 11.964 11.964 9.734 2.230 RESID 486 (R): N 119.720 119.720 119.965 -0.245 RESID 486 (R): HA 3.300 3.300 4.066 -0.766 RESID 486 (R): C 175.502 175.502 175.604 -0.102 RESID 486 (R): CA 59.200 59.200 56.562 2.638 RESID 486 (R): CB 30.648 30.648 28.853 1.795 RESID 486 (R): H 8.235 8.235 7.941 0.293 RESID 487 (D): N 119.936 119.936 120.757 -0.821 RESID 487 (D): HA 4.141 4.141 4.134 0.007 RESID 487 (D): C 175.557 175.557 174.538 1.019 RESID 487 (D): CA 57.148 57.148 55.690 1.458 RESID 487 (D): CB 39.031 39.031 40.473 -1.442 RESID 487 (D): H 9.023 9.023 9.026 -0.003 RESID 488 (Q): N 119.954 119.954 117.846 2.108 RESID 488 (Q): HA 4.147 4.147 4.570 -0.423 RESID 488 (Q): C 174.993 174.993 174.649 0.344 RESID 488 (Q): CA 57.475 57.475 54.661 2.814 RESID 488 (Q): CB 28.866 28.866 31.470 -2.603 RESID 488 (Q): H 8.200 8.200 7.738 0.462 RESID 489 (V): N 124.202 124.202 119.408 4.794 RESID 489 (V): HA 4.593 4.593 4.546 0.047 RESID 489 (V): C 177.060 177.060 174.501 2.559 RESID 489 (V): CA 61.871 61.871 60.188 1.683 RESID 489 (V): CB 32.575 32.575 32.866 -0.291 RESID 489 (V): H 8.379 8.379 8.426 -0.047 RESID 490 (I): N 128.772 128.772 126.681 2.091 RESID 490 (I): HA 4.433 4.433 4.097 0.336 RESID 490 (I): C 174.634 174.634 174.974 -0.340 RESID 490 (I): CA 60.464 60.464 59.293 1.171 RESID 490 (I): CB 41.025 41.025 36.340 4.685 RESID 490 (I): H 8.952 8.952 8.257 0.695 RESID 491 (E): N 130.867 130.867 128.438 2.429 RESID 491 (E): HA 4.598 4.598 4.426 0.172 RESID 491 (E): C 174.015 174.015 174.797 -0.782 RESID 491 (E): CA 55.930 55.930 55.488 0.442 RESID 491 (E): CB 28.942 28.942 30.519 -1.577 RESID 491 (E): H 9.289 9.289 8.657 0.632 RESID 492 (D): N 130.401 130.401 122.986 7.415 RESID 492 (D): HA 5.210 5.210 5.040 0.170 RESID 492 (D): CA 50.160 50.160 50.942 -0.782 RESID 492 (D): CB 43.965 43.965 41.608 2.357 RESID 492 (D): H 9.437 9.437 8.198 1.239 RESID 493 (P): HA 4.359 4.359 4.417 -0.058 RESID 493 (P): C 176.079 176.079 175.887 0.192 RESID 493 (P): CA 63.617 63.617 62.866 0.751 RESID 493 (P): CB 33.300 33.300 29.849 3.451 RESID 494 (C): N 117.251 117.251 118.327 -1.076 RESID 494 (C): HA 4.147 4.147 4.629 -0.482 RESID 494 (C): C 176.789 176.789 176.234 0.555 RESID 494 (C): CA 58.195 58.195 59.747 -1.552 RESID 494 (C): CB 33.343 33.343 28.752 4.591 RESID 494 (C): H 8.806 8.806 8.308 0.498 RESID 495 (F): N 118.785 118.785 120.720 -1.935 RESID 495 (F): HA 4.328 4.328 4.633 -0.305 RESID 495 (F): C 176.529 176.529 177.484 -0.955 RESID 495 (F): CA 63.265 63.265 59.976 3.289 RESID 495 (F): CB 37.239 37.239 37.828 -0.589 RESID 495 (F): H 6.799 6.799 8.185 -1.386 RESID 496 (R): N 118.755 118.755 119.110 -0.355 RESID 496 (R): HA 3.692 3.692 3.485 0.207 RESID 496 (R): C 178.119 178.119 176.603 1.516 RESID 496 (R): CA 58.495 58.495 58.103 0.392 RESID 496 (R): CB 29.942 29.942 28.587 1.355 RESID 496 (R): H 9.000 9.000 5.949 3.051 RESID 497 (E): N 115.895 115.895 118.592 -2.697 RESID 497 (E): HA 3.858 3.858 4.187 -0.329 RESID 497 (E): C 177.981 177.981 177.237 0.744 RESID 497 (E): CA 58.920 58.920 57.969 0.951 RESID 497 (E): CB 29.841 29.841 29.694 0.147 RESID 497 (E): H 7.849 7.849 8.014 -0.165 RESID 498 (H): N 111.119 111.119 116.765 -5.646 RESID 498 (H): HA 4.710 4.710 4.708 0.002 RESID 498 (H): CA 55.904 55.904 58.089 -2.185 RESID 498 (H): CB 30.890 30.890 30.372 0.518 RESID 498 (H): H 7.717 7.717 7.387 0.330 RESID 499 (W): HA 5.476 5.476 4.609 0.867 RESID 499 (W): C 176.398 176.398 177.760 -1.362 RESID 499 (W): CA 58.111 58.111 61.468 -3.357 RESID 499 (W): CB 34.294 34.294 28.883 5.411 RESID 500 (V): N 121.907 121.907 122.043 -0.136 RESID 500 (V): HA 3.421 3.421 3.345 0.076 RESID 500 (V): C 177.163 177.163 177.101 0.062 RESID 500 (V): CA 68.043 68.043 67.600 0.443 RESID 500 (V): CB 31.127 31.127 31.815 -0.688 RESID 500 (V): H 8.071 8.071 7.692 0.379 RESID 501 (E): N 117.634 117.634 119.622 -1.988 RESID 501 (E): HA 4.130 4.130 3.902 0.228 RESID 501 (E): C 178.314 178.314 178.584 -0.270 RESID 501 (E): CA 58.781 58.781 59.350 -0.569 RESID 501 (E): CB 28.631 28.631 28.703 -0.072 RESID 501 (E): H 8.188 8.188 8.271 -0.083 RESID 502 (A): N 120.830 120.830 122.399 -1.569 RESID 502 (A): HA 4.106 4.106 4.069 0.037 RESID 502 (A): C 181.963 181.963 180.319 1.644 RESID 502 (A): CA 54.953 54.953 54.686 0.267 RESID 502 (A): CB 18.558 18.558 18.178 0.380 RESID 502 (A): H 7.996 7.996 7.818 0.178 RESID 503 (Y): N 118.238 118.238 119.110 -0.872 RESID 503 (Y): HA 4.362 4.362 4.414 -0.052 RESID 503 (Y): C 178.723 178.723 179.149 -0.426 RESID 503 (Y): CA 64.148 64.148 60.203 3.945 RESID 503 (Y): CB 39.126 39.126 38.025 1.101 RESID 503 (Y): H 8.665 8.665 8.764 -0.099 RESID 504 (R): N 121.723 121.723 116.425 5.298 RESID 504 (R): HA 3.905 3.905 4.075 -0.170 RESID 504 (R): C 177.714 177.714 177.641 0.073 RESID 504 (R): CA 59.679 59.679 58.692 0.987 RESID 504 (R): CB 30.495 30.495 29.366 1.129 RESID 504 (R): H 8.824 8.824 8.073 0.751 RESID 505 (Q): N 113.473 113.473 115.636 -2.163 RESID 505 (Q): HA 4.332 4.332 4.364 -0.032 RESID 505 (Q): C 176.403 176.403 176.754 -0.351 RESID 505 (Q): CA 55.387 55.387 55.303 0.084 RESID 505 (Q): CB 28.792 28.792 28.924 -0.132 RESID 505 (Q): H 7.613 7.613 7.585 0.028 RESID 506 (G): N 106.968 106.968 107.703 -0.735 RESID 506 (G): C 174.133 174.133 174.062 0.071 RESID 506 (G): CA 45.874 45.874 44.914 0.960 RESID 506 (G): H 7.867 7.867 8.336 -0.469 RESID 507 (R): N 123.761 123.761 120.173 3.588 RESID 507 (R): HA 3.717 3.717 4.464 -0.747 RESID 507 (R): C 171.000 171.000 175.509 -4.509 RESID 507 (R): CA 58.285 58.285 55.570 2.715 RESID 507 (R): CB 29.901 29.901 31.489 -1.588 RESID 507 (R): H 7.858 7.858 7.751 0.107 RESID 508 (I): N 119.641 119.641 115.241 4.400 RESID 508 (I): HA 4.859 4.859 4.558 0.301 RESID 508 (I): C 176.521 176.521 174.464 2.057 RESID 508 (I): CA 59.199 59.199 58.895 0.304 RESID 508 (I): CB 42.573 42.573 42.321 0.252 RESID 508 (I): H 7.180 7.180 8.031 -0.851 RESID 509 (Q): N 125.871 125.871 122.319 3.552 RESID 509 (Q): HA 4.918 4.918 4.566 0.352 RESID 509 (Q): C 173.750 173.750 173.847 -0.097 RESID 509 (Q): CA 54.255 54.255 54.556 -0.301 RESID 509 (Q): CB 32.267 32.267 31.935 0.332 RESID 509 (Q): H 8.536 8.536 8.320 0.216 RESID 510 (A): N 133.952 133.952 130.609 3.343 RESID 510 (A): HA 4.946 4.946 5.909 -0.963 RESID 510 (A): C 175.742 175.742 176.613 -0.871 RESID 510 (A): CA 51.009 51.009 50.903 0.106 RESID 510 (A): CB 21.245 21.245 21.259 -0.014 RESID 510 (A): H 8.865 8.865 8.600 0.265 RESID 511 (T): N 121.442 121.442 122.086 -0.644 RESID 511 (T): HA 4.652 4.652 4.772 -0.120 RESID 511 (T): C 174.487 174.487 174.565 -0.078 RESID 511 (T): CA 62.152 62.152 61.834 0.318 RESID 511 (T): CB 69.678 69.678 71.134 -1.456 RESID 511 (T): H 9.368 9.368 8.984 0.384 RESID 512 (T): N 126.491 126.491 119.515 6.976 RESID 512 (T): HA 4.706 4.706 4.010 0.696 RESID 512 (T): C 173.054 173.054 174.283 -1.229 RESID 512 (T): CA 63.609 63.609 65.922 -2.313 RESID 512 (T): CB 69.408 69.408 69.174 0.234 RESID 512 (T): H 8.829 8.829 8.253 0.576 RESID 513 (D): N 113.706 113.706 119.506 -5.800 RESID 513 (D): HA 5.022 5.022 4.972 0.050 RESID 513 (D): C 179.097 179.097 176.799 2.298 RESID 513 (D): CA 52.164 52.164 52.043 0.121 RESID 513 (D): CB 42.331 42.331 40.713 1.618 RESID 513 (D): H 7.272 7.272 7.958 -0.686 RESID 514 (I): N 123.327 123.327 122.121 1.206 RESID 514 (I): HA 3.636 3.636 4.028 -0.392 RESID 514 (I): C 175.769 175.769 176.047 -0.278 RESID 514 (I): CA 63.545 63.545 63.758 -0.213 RESID 514 (I): CB 38.180 38.180 37.388 0.792 RESID 514 (I): H 8.916 8.916 8.498 0.418 RESID 515 (F): N 117.344 117.344 118.055 -0.711 RESID 515 (F): HA 4.517 4.517 4.422 0.095 RESID 515 (F): C 176.514 176.514 176.782 -0.268 RESID 515 (F): CA 58.401 58.401 59.903 -1.502 RESID 515 (F): CB 37.600 37.600 38.877 -1.277 RESID 515 (F): H 8.154 8.154 8.028 0.126 RESID 516 (K): N 120.351 120.351 116.959 3.392 RESID 516 (K): HA 4.715 4.715 4.392 0.323 RESID 516 (K): C 175.486 175.486 175.938 -0.452 RESID 516 (K): CA 54.831 54.831 56.385 -1.554 RESID 516 (K): CB 33.581 33.581 34.135 -0.554 RESID 516 (K): H 7.634 7.634 8.324 -0.690 RESID 517 (A): N 122.264 122.264 122.229 0.035 RESID 517 (A): HA 4.561 4.561 4.515 0.046 RESID 517 (A): C 176.799 176.799 176.468 0.331 RESID 517 (A): CA 51.980 51.980 51.842 0.138 RESID 517 (A): CB 20.779 20.779 19.867 0.912 RESID 517 (A): H 7.552 7.552 7.150 0.402 RESID 518 (G): N 110.102 110.102 111.941 -1.839 RESID 518 (G): C 175.260 175.260 174.962 0.298 RESID 518 (G): CA 46.252 46.252 44.581 1.671 RESID 518 (G): H 8.499 8.499 8.481 0.018 RESID 519 (L): N 120.980 120.980 120.900 0.080 RESID 519 (L): HA 4.285 4.285 4.197 0.088 RESID 519 (L): C 176.687 176.687 177.275 -0.588 RESID 519 (L): CA 54.291 54.291 54.737 -0.446 RESID 519 (L): CB 42.942 42.942 39.529 3.413 RESID 519 (L): H 8.418 8.418 8.311 0.107 RESID 520 (T): N 107.429 107.429 113.989 -6.560 RESID 520 (T): HA 4.420 4.420 4.230 0.190 RESID 520 (T): CA 60.231 60.231 62.011 -1.780 RESID 520 (T): CB 71.205 71.205 71.620 -0.414 RESID 520 (T): H 6.149 6.149 7.969 -1.820 RESID 521 (E): N 118.700 118.700 120.436 -1.736 RESID 521 (E): HA 4.173 4.173 4.326 -0.153 RESID 521 (E): C 176.567 176.567 178.675 -2.108 RESID 521 (E): CA 57.220 57.220 57.912 -0.692 RESID 521 (E): CB 30.353 30.353 30.037 0.316 RESID 521 (E): H 7.290 7.290 8.763 -1.473 RESID 522 (C): N 121.185 121.185 118.385 2.800 RESID 522 (C): HA 4.139 4.139 4.348 -0.209 RESID 522 (C): C 177.769 177.769 177.223 0.546 RESID 522 (C): CA 61.379 61.379 61.065 0.314 RESID 522 (C): CB 32.851 32.851 25.949 6.902 RESID 522 (C): H 8.218 8.218 8.384 -0.166 RESID 523 (H): N 117.000 117.000 121.679 -4.679 RESID 523 (H): HA 3.796 3.796 4.142 -0.346 RESID 523 (H): C 177.832 177.832 177.412 0.420 RESID 523 (H): CA 59.058 59.058 60.648 -1.590 RESID 523 (H): CB 28.841 28.841 29.476 -0.635 RESID 523 (H): H 7.333 7.333 7.899 -0.566 RESID 524 (L): N 117.403 117.403 117.997 -0.594 RESID 524 (L): HA 3.792 3.792 3.680 0.112 RESID 524 (L): C 180.184 180.184 178.769 1.415 RESID 524 (L): CA 58.223 58.223 58.102 0.121 RESID 524 (L): CB 41.482 41.482 41.402 0.080 RESID 524 (L): H 8.582 8.582 7.879 0.703 RESID 525 (N): N 118.149 118.149 116.605 1.544 RESID 525 (N): HA 4.534 4.534 4.502 0.032 RESID 525 (N): C 177.023 177.023 177.063 -0.040 RESID 525 (N): CA 55.784 55.784 55.528 0.256 RESID 525 (N): CB 38.017 38.017 37.957 0.060 RESID 525 (N): H 9.226 9.226 8.045 1.181 RESID 526 (Q): N 115.619 115.619 118.984 -3.365 RESID 526 (Q): HA 4.358 4.358 4.173 0.185 RESID 526 (Q): C 175.801 175.801 177.000 -1.199 RESID 526 (Q): CA 57.008 57.008 58.265 -1.257 RESID 526 (Q): CB 28.586 28.586 29.144 -0.558 RESID 526 (Q): H 7.290 7.290 7.813 -0.523 RESID 527 (L): N 115.651 115.651 118.806 -3.155 RESID 527 (L): HA 4.130 4.130 4.206 -0.076 RESID 527 (L): C 178.587 178.587 178.581 0.006 RESID 527 (L): CA 55.568 55.568 56.254 -0.686 RESID 527 (L): CB 42.148 42.148 42.045 0.103 RESID 527 (L): H 6.944 6.944 7.740 -0.796 RESID 528 (R): N 121.110 121.110 120.501 0.609 RESID 528 (R): HA 4.310 4.310 3.969 0.341 RESID 528 (R): CA 61.278 61.278 61.914 -0.637 RESID 528 (R): CB 28.800 28.800 27.840 0.960 RESID 528 (R): H 8.246 8.246 8.295 -0.049 RESID 529 (P): HA 4.432 4.432 4.267 0.165 RESID 529 (P): C 177.119 177.119 177.369 -0.250 RESID 529 (P): CA 65.500 65.500 65.171 0.329 RESID 529 (P): CB 31.079 31.079 31.250 -0.171 RESID 530 (L): N 113.140 113.140 116.566 -3.426 RESID 530 (L): HA 4.186 4.186 4.468 -0.282 RESID 530 (L): C 176.839 176.839 176.779 0.060 RESID 530 (L): CA 54.360 54.360 54.403 -0.042 RESID 530 (L): CB 42.962 42.962 42.198 0.764 RESID 530 (L): H 6.908 6.908 7.672 -0.764 RESID 531 (K): N 114.250 114.250 117.503 -3.253 RESID 531 (K): HA 3.881 3.881 3.946 -0.065 RESID 531 (K): C 173.063 173.063 175.447 -2.384 RESID 531 (K): CA 57.573 57.573 56.955 0.618 RESID 531 (K): CB 28.802 28.802 30.713 -1.911 RESID 531 (K): H 8.120 8.120 7.899 0.221 RESID 532 (V): N 115.759 115.759 118.313 -2.554 RESID 532 (V): HA 3.000 3.000 3.804 -0.804 RESID 532 (V): C 174.337 174.337 175.984 -1.647 RESID 532 (V): CA 64.525 64.525 63.864 0.661 RESID 532 (V): CB 32.785 32.785 31.046 1.739 RESID 532 (V): H 6.477 6.477 7.338 -0.861 RESID 533 (R): N 123.594 123.594 128.385 -4.791 RESID 533 (R): HA 4.457 4.457 4.672 -0.215 RESID 533 (R): C 173.662 173.662 174.549 -0.887 RESID 533 (R): CA 53.844 53.844 55.203 -1.359 RESID 533 (R): CB 31.242 31.242 30.437 0.805 RESID 533 (R): H 8.917 8.917 7.998 0.919 RESID 534 (A): N 123.107 123.107 122.694 0.413 RESID 534 (A): HA 4.663 4.663 5.090 -0.427 RESID 534 (A): C 176.608 176.608 175.003 1.605 RESID 534 (A): CA 51.456 51.456 51.969 -0.513 RESID 534 (A): CB 25.134 25.134 20.964 4.170 RESID 534 (A): H 8.338 8.338 7.891 0.447 RESID 535 (N): N 117.841 117.841 117.076 0.765 RESID 535 (N): HA 6.000 6.000 4.941 1.059 RESID 535 (N): C 170.841 170.841 173.172 -2.331 RESID 535 (N): CA 52.258 52.258 53.759 -1.501 RESID 535 (N): CB 42.060 42.060 40.711 1.349 RESID 535 (N): H 9.052 9.052 8.677 0.375 RESID 536 (L): N 123.199 123.199 127.832 -4.633 RESID 536 (L): HA 4.667 4.667 4.768 -0.101 RESID 536 (L): C 173.345 173.345 173.585 -0.240 RESID 536 (L): CA 54.258 54.258 53.246 1.012 RESID 536 (L): CB 43.282 43.282 45.007 -1.725 RESID 536 (L): H 8.163 8.163 7.545 0.618 RESID 537 (V): N 128.390 128.390 124.247 4.143 RESID 537 (V): HA 4.428 4.428 4.624 -0.196 RESID 537 (V): C 174.411 174.411 173.963 0.448 RESID 537 (V): CA 62.112 62.112 59.687 2.425 RESID 537 (V): CB 34.747 34.747 32.971 1.776 RESID 537 (V): H 8.881 8.881 7.813 1.068 RESID 538 (V): N 118.758 118.758 125.250 -6.492 RESID 538 (V): HA 5.360 5.360 4.450 0.910 RESID 538 (V): CA 56.783 56.783 58.577 -1.794 RESID 538 (V): CB 33.069 33.069 33.661 -0.592 RESID 538 (V): H 8.456 8.456 8.457 -0.001 RESID 539 (P): HA 4.832 4.832 4.668 0.164 RESID 539 (P): C 175.835 175.835 175.909 -0.074 RESID 539 (P): CA 62.909 62.909 62.959 -0.050 RESID 539 (P): CB 34.483 34.483 32.169 2.314 RESID 540 (M): N 116.774 116.774 123.973 -7.199 RESID 540 (M): HA 4.372 4.372 4.902 -0.530 RESID 540 (M): C 173.982 173.982 174.854 -0.872 RESID 540 (M): CA 55.763 55.763 53.394 2.369 RESID 540 (M): CB 35.394 35.394 33.874 1.520 RESID 540 (M): H 8.212 8.212 8.208 0.004 RESID 541 (V): N 127.382 127.382 124.689 2.693 RESID 541 (V): HA 4.851 4.851 4.964 -0.113 RESID 541 (V): C 174.789 174.789 175.507 -0.718 RESID 541 (V): CA 61.847 61.847 61.544 0.303 RESID 541 (V): CB 33.092 33.092 32.965 0.127 RESID 541 (V): H 8.342 8.342 8.800 -0.458 RESID 542 (I): N 126.100 126.100 129.407 -3.307 RESID 542 (I): HA 4.225 4.225 4.346 -0.121 RESID 542 (I): C 176.127 176.127 175.534 0.593 RESID 542 (I): CA 60.535 60.535 60.211 0.324 RESID 542 (I): CB 41.569 41.569 41.158 0.411 RESID 542 (I): H 8.687 8.687 9.287 -0.600 RESID 543 (D): N 132.060 132.060 127.785 4.275 RESID 543 (D): HA 4.203 4.203 4.296 -0.093 RESID 543 (D): C 175.231 175.231 175.467 -0.236 RESID 543 (D): CA 55.725 55.725 55.683 0.042 RESID 543 (D): CB 39.705 39.705 39.921 -0.216 RESID 543 (D): H 10.386 10.386 8.966 1.420 RESID 544 (D): N 111.355 111.355 113.800 -2.445 RESID 544 (D): HA 4.109 4.109 4.245 -0.136 RESID 544 (D): C 174.479 174.479 174.334 0.145 RESID 544 (D): CA 55.744 55.744 55.741 0.003 RESID 544 (D): CB 41.048 41.048 40.538 0.510 RESID 544 (D): H 8.812 8.812 8.750 0.062 RESID 545 (Q): N 117.226 117.226 116.367 0.859 RESID 545 (Q): HA 4.582 4.582 4.603 -0.021 RESID 545 (Q): C 174.762 174.762 174.562 0.200 RESID 545 (Q): CA 53.703 53.703 54.083 -0.380 RESID 545 (Q): CB 31.687 31.687 32.432 -0.745 RESID 545 (Q): H 7.884 7.884 8.369 -0.485 RESID 546 (L): N 123.783 123.783 127.219 -3.436 RESID 546 (L): HA 4.590 4.590 4.470 0.120 RESID 546 (L): C 174.041 174.041 176.343 -2.302 RESID 546 (L): CA 55.029 55.029 55.267 -0.238 RESID 546 (L): CB 42.361 42.361 41.343 1.018 RESID 546 (L): H 9.175 9.175 8.827 0.348 RESID 547 (F): N 132.161 132.161 125.487 6.674 RESID 547 (F): HA 4.564 4.564 4.718 -0.154 RESID 547 (F): C 176.063 176.063 174.548 1.515 RESID 547 (F): CA 59.445 59.445 58.550 0.895 RESID 547 (F): CB 41.069 41.069 40.932 0.137 RESID 547 (F): H 8.925 8.925 7.961 0.964 RESID 548 (G): N 103.713 103.713 104.148 -0.435 RESID 548 (G): C 169.176 169.176 171.052 -1.876 RESID 548 (G): CA 45.906 45.906 44.520 1.386 RESID 548 (G): H 8.025 8.025 7.292 0.733 RESID 549 (L): N 117.457 117.457 119.162 -1.705 RESID 549 (L): HA 4.872 4.872 4.887 -0.015 RESID 549 (L): C 174.008 174.008 173.607 0.401 RESID 549 (L): CA 52.697 52.697 54.697 -2.000 RESID 549 (L): CB 44.641 44.641 46.614 -1.973 RESID 549 (L): H 8.738 8.738 7.450 1.288 RESID 550 (L): N 127.533 127.533 127.155 0.378 RESID 550 (L): HA 4.920 4.920 4.577 0.343 RESID 550 (L): C 175.162 175.162 174.483 0.679 RESID 550 (L): CA 53.922 53.922 53.699 0.223 RESID 550 (L): CB 42.857 42.857 43.690 -0.833 RESID 550 (L): H 9.078 9.078 7.975 1.103 RESID 551 (I): N 123.427 123.427 126.988 -3.561 RESID 551 (I): HA 5.332 5.332 5.035 0.297 RESID 551 (I): C 174.056 174.056 173.910 0.146 RESID 551 (I): CA 59.702 59.702 59.011 0.691 RESID 551 (I): CB 41.568 41.568 40.747 0.821 RESID 551 (I): H 8.382 8.382 7.820 0.562 RESID 552 (A): N 129.153 129.153 128.646 0.507 RESID 552 (A): HA 5.130 5.130 4.379 0.751 RESID 552 (A): C 176.892 176.892 174.696 2.196 RESID 552 (A): CA 49.481 49.481 50.021 -0.540 RESID 552 (A): CB 22.936 22.936 21.358 1.578 RESID 552 (A): H 9.245 9.245 7.645 1.600 RESID 553 (H): N 117.481 117.481 119.933 -2.452 RESID 553 (H): HA 5.879 5.879 4.716 1.163 RESID 553 (H): C 175.709 175.709 173.921 1.788 RESID 553 (H): CA 52.575 52.575 55.180 -2.605 RESID 553 (H): CB 36.391 36.391 33.985 2.406 RESID 553 (H): H 9.584 9.584 8.492 1.093 RESID 554 (Q): N 125.534 125.534 123.687 1.847 RESID 554 (Q): HA 4.604 4.604 4.429 0.175 RESID 554 (Q): C 174.647 174.647 175.776 -1.129 RESID 554 (Q): CA 55.753 55.753 55.430 0.323 RESID 554 (Q): CB 30.350 30.350 28.310 2.040 RESID 554 (Q): H 9.240 9.240 8.848 0.392 RESID 555 (A): N 135.281 135.281 130.040 5.241 RESID 555 (A): HA 4.543 4.543 4.048 0.495 RESID 555 (A): C 177.707 177.707 177.640 0.067 RESID 555 (A): CA 53.062 53.062 53.869 -0.807 RESID 555 (A): CB 19.238 19.238 17.606 1.632 RESID 555 (A): H 11.446 11.446 8.276 3.170 RESID 556 (S): N 110.784 110.784 114.820 -4.036 RESID 556 (S): HA 4.190 4.190 4.365 -0.175 RESID 556 (S): C 174.538 174.538 174.907 -0.369 RESID 556 (S): CA 60.691 60.691 60.663 0.028 RESID 556 (S): CB 63.729 63.729 63.922 -0.193 RESID 556 (S): H 8.106 8.106 7.876 0.230 RESID 557 (E): N 118.812 118.812 119.037 -0.225 RESID 557 (E): CA 53.779 53.779 53.461 0.318 RESID 557 (E): CB 30.585 30.585 31.074 -0.489 RESID 557 (E): H 7.380 7.380 8.096 -0.716 RESID 558 (P): HA 4.290 4.290 4.572 -0.282 RESID 558 (P): C 175.238 175.238 176.378 -1.140 RESID 558 (P): CA 62.733 62.733 63.250 -0.517 RESID 558 (P): CB 32.892 32.892 32.196 0.696 RESID 559 (R): N 121.705 121.705 119.886 1.819 RESID 559 (R): HA 3.949 3.949 4.584 -0.635 RESID 559 (R): C 171.339 171.339 173.544 -2.205 RESID 559 (R): CA 55.522 55.522 55.183 0.339 RESID 559 (R): CB 33.266 33.266 33.383 -0.117 RESID 559 (R): H 8.106 8.106 8.484 -0.378 RESID 560 (Q): N 125.611 125.611 124.102 1.509 RESID 560 (Q): HA 4.386 4.386 3.795 0.591 RESID 560 (Q): C 175.691 175.691 174.612 1.079 RESID 560 (Q): CA 53.655 53.655 54.202 -0.547 RESID 560 (Q): CB 27.650 27.650 30.090 -2.440 RESID 560 (Q): H 8.295 8.295 8.477 -0.182 RESID 561 (W): N 132.619 132.619 126.017 6.602 RESID 561 (W): HA 4.449 4.449 4.771 -0.322 RESID 561 (W): C 176.089 176.089 176.101 -0.012 RESID 561 (W): CA 56.370 56.370 55.796 0.574 RESID 561 (W): CB 28.641 28.641 29.362 -0.721 RESID 561 (W): H 7.899 7.899 7.126 0.773 RESID 562 (Q): N 124.398 124.398 124.438 -0.040 RESID 562 (Q): HA 4.465 4.465 4.172 0.293 RESID 562 (Q): C 177.060 177.060 177.127 -0.067 RESID 562 (Q): CA 54.712 54.712 55.745 -1.033 RESID 562 (Q): CB 30.536 30.536 29.424 1.112 RESID 562 (Q): H 9.714 9.714 8.593 1.121 RESID 563 (E): N 124.299 124.299 121.689 2.610 RESID 563 (E): HA 3.913 3.913 4.073 -0.160 RESID 563 (E): C 178.669 178.669 178.896 -0.227 RESID 563 (E): CA 61.261 61.261 59.758 1.503 RESID 563 (E): CB 29.246 29.246 29.554 -0.308 RESID 563 (E): H 9.197 9.197 8.932 0.265 RESID 564 (I): N 115.325 115.325 118.731 -3.406 RESID 564 (I): HA 4.217 4.217 3.793 0.424 RESID 564 (I): C 177.495 177.495 177.967 -0.472 RESID 564 (I): CA 63.396 63.396 64.520 -1.124 RESID 564 (I): CB 37.815 37.815 37.388 0.427 RESID 564 (I): H 8.482 8.482 8.156 0.326 RESID 565 (E): N 121.151 121.151 119.599 1.552 RESID 565 (E): HA 4.014 4.014 4.039 -0.025 RESID 565 (E): C 178.136 178.136 179.407 -1.271 RESID 565 (E): CA 58.734 58.734 59.505 -0.771 RESID 565 (E): CB 29.617 29.617 29.064 0.553 RESID 565 (E): H 6.700 6.700 7.607 -0.907 RESID 566 (I): N 119.835 119.835 120.941 -1.106 RESID 566 (I): HA 3.450 3.450 3.958 -0.508 RESID 566 (I): C 178.664 178.664 177.840 0.824 RESID 566 (I): CA 66.463 66.463 65.656 0.807 RESID 566 (I): CB 38.360 38.360 37.885 0.475 RESID 566 (I): H 8.122 8.122 7.770 0.352 RESID 567 (D): N 120.402 120.402 120.277 0.125 RESID 567 (D): HA 4.372 4.372 4.275 0.097 RESID 567 (D): C 179.395 179.395 178.674 0.721 RESID 567 (D): CA 57.846 57.846 57.721 0.124 RESID 567 (D): CB 40.610 40.610 40.541 0.069 RESID 567 (D): H 8.503 8.503 7.991 0.512 RESID 568 (Q): N 118.044 118.044 118.592 -0.548 RESID 568 (Q): HA 4.147 4.147 3.964 0.183 RESID 568 (Q): C 179.163 179.163 178.635 0.528 RESID 568 (Q): CA 59.243 59.243 58.760 0.483 RESID 568 (Q): CB 29.668 29.668 28.601 1.067 RESID 568 (Q): H 8.273 8.273 7.777 0.496 RESID 569 (F): N 124.363 124.363 119.707 4.656 RESID 569 (F): HA 4.303 4.303 4.134 0.169 RESID 569 (F): C 177.052 177.052 178.046 -0.994 RESID 569 (F): CA 61.230 61.230 61.556 -0.327 RESID 569 (F): CB 40.614 40.614 38.547 2.067 RESID 569 (F): H 8.962 8.962 7.973 0.989 RESID 570 (S): N 113.474 113.474 115.359 -1.885 RESID 570 (S): HA 4.353 4.353 4.155 0.198 RESID 570 (S): C 177.332 177.332 176.943 0.389 RESID 570 (S): CA 61.727 61.727 61.962 -0.235 RESID 570 (S): CB 62.752 62.752 62.794 -0.042 RESID 570 (S): H 8.880 8.880 8.424 0.456 RESID 571 (E): N 122.935 122.935 121.968 0.967 RESID 571 (E): HA 4.151 4.151 4.015 0.136 RESID 571 (E): C 178.900 178.900 179.236 -0.336 RESID 571 (E): CA 59.404 59.404 59.323 0.081 RESID 571 (E): CB 29.340 29.340 29.720 -0.380 RESID 571 (E): H 8.251 8.251 7.749 0.502 RESID 572 (L): N 123.239 123.239 121.424 1.815 RESID 572 (L): HA 4.040 4.040 4.040 -0.000 RESID 572 (L): C 178.222 178.222 178.717 -0.495 RESID 572 (L): CA 58.316 58.316 58.217 0.099 RESID 572 (L): CB 41.446 41.446 41.968 -0.522 RESID 572 (L): H 7.811 7.811 8.507 -0.696 RESID 573 (A): N 120.107 120.107 119.930 0.177 RESID 573 (A): HA 3.704 3.704 4.085 -0.381 RESID 573 (A): C 180.552 180.552 179.629 0.923 RESID 573 (A): CA 55.596 55.596 55.067 0.529 RESID 573 (A): CB 19.404 19.404 18.201 1.203 RESID 573 (A): H 7.636 7.636 8.679 -1.043 RESID 574 (S): N 116.333 116.333 113.879 2.454 RESID 574 (S): HA 4.415 4.415 4.152 0.263 RESID 574 (S): C 177.418 177.418 176.744 0.674 RESID 574 (S): CA 61.750 61.750 61.344 0.406 RESID 574 (S): CB 62.688 62.688 63.158 -0.470 RESID 574 (S): H 8.675 8.675 8.668 0.007 RESID 575 (T): N 120.659 120.659 114.374 6.285 RESID 575 (T): HA 4.001 4.001 4.026 -0.025 RESID 575 (T): C 177.033 177.033 176.731 0.302 RESID 575 (T): CA 66.835 66.835 65.869 0.966 RESID 575 (T): CB 68.384 68.384 68.270 0.114 RESID 575 (T): H 8.870 8.870 8.267 0.603 RESID 576 (G): N 108.168 108.168 109.760 -1.592 RESID 576 (G): C 174.221 174.221 175.931 -1.710 RESID 576 (G): CA 47.808 47.808 46.818 0.990 RESID 576 (G): H 8.687 8.687 7.546 1.141 RESID 577 (S): N 118.111 118.111 118.536 -0.425 RESID 577 (S): HA 3.889 3.889 3.763 0.126 RESID 577 (S): C 174.830 174.830 176.481 -1.651 RESID 577 (S): CA 63.606 63.606 61.774 1.832 RESID 577 (S): CB 62.564 62.564 63.104 -0.540 RESID 577 (S): H 8.314 8.314 7.458 0.856 RESID 578 (L): N 122.532 122.532 120.743 1.789 RESID 578 (L): HA 3.785 3.785 4.049 -0.264 RESID 578 (L): C 179.351 179.351 179.141 0.210 RESID 578 (L): CA 58.109 58.109 57.600 0.509 RESID 578 (L): CB 41.837 41.837 41.422 0.415 RESID 578 (L): H 7.841 7.841 7.460 0.381 RESID 579 (V): N 122.455 122.455 119.053 3.402 RESID 579 (V): CA 59.949 59.949 66.034 -6.085 RESID 579 (V): CB 31.167 31.167 31.421 -0.254 RESID 579 (V): H 8.789 8.789 7.379 1.410 RESID 582 (R): HA 3.694 3.694 4.078 -0.384 RESID 582 (R): C 170.822 170.822 177.834 -7.012 RESID 582 (R): CA 58.211 58.211 58.914 -0.703 RESID 582 (R): CB 30.031 30.031 30.161 -0.130 RESID 583 (L): N 118.579 118.579 116.972 1.607 RESID 583 (L): CA 58.995 58.995 56.950 2.045 RESID 583 (L): CB 42.668 42.668 41.846 0.822 RESID 583 (L): H 7.100 7.100 7.463 -0.363 RESID 585 (F): C 176.850 176.850 174.190 2.660 RESID 585 (F): CA 54.882 54.882 57.943 -3.061 RESID 585 (F): CB 41.019 41.019 41.177 -0.158 RESID 586 (L): N 122.944 122.944 121.516 1.428 RESID 586 (L): CA 55.891 55.891 56.805 -0.914 RESID 586 (L): CB 42.021 42.021 43.192 -1.171 RESID 586 (L): H 8.147 8.147 8.711 -0.564 RESID 587 (E): HA 4.213 4.213 4.174 0.039 RESID 587 (E): C 176.917 176.917 176.749 0.168 RESID 587 (E): CA 57.437 57.437 58.246 -0.809 RESID 587 (E): CB 30.047 30.047 29.772 0.275 RESID 588 (Q): N 120.604 120.604 117.932 2.672 RESID 588 (Q): CA 57.300 57.300 56.201 1.099 RESID 588 (Q): CB 30.196 30.196 29.062 1.134 RESID 588 (Q): H 8.402 8.402 7.934 0.468 RESID 589 (T): HA 4.167 4.167 4.507 -0.340 RESID 589 (T): C 174.851 174.851 174.416 0.435 RESID 589 (T): CA 62.959 62.959 62.250 0.709 RESID 589 (T): CB 69.693 69.693 69.555 0.138 RESID 590 (I): N 123.158 123.158 119.744 3.414 RESID 590 (I): CA 61.524 61.524 60.086 1.438 RESID 590 (I): CB 38.402 38.402 38.543 -0.141 RESID 590 (I): H 8.028 8.028 7.750 0.278 RESID 591 (A): HA 4.180 4.180 4.128 0.052 RESID 591 (A): C 178.457 178.457 178.937 -0.480 RESID 591 (A): CA 53.569 53.569 53.791 -0.222 RESID 591 (A): CB 18.733 18.733 18.658 0.075 RESID 592 (S): N 113.507 113.507 113.618 -0.111 RESID 592 (S): HA 4.290 4.290 4.281 0.009 RESID 592 (S): C 174.913 174.913 174.777 0.136 RESID 592 (S): CA 58.992 58.992 59.113 -0.121 RESID 592 (S): CB 63.550 63.550 63.191 0.359 RESID 592 (S): H 7.946 7.946 8.340 -0.394 N HA C CA CB H RESID 431 (A): -5.749 -0.073 0.235 -0.204 0.071 -0.232 RESID 432 (V): 0.983 -0.048 0.487 0.207 0.417 0.680 RESID 433 (Q): -0.965 ----- ----- -0.128 -0.269 0.058 RESID 435 (S): ----- 0.017 3.223 -0.625 0.094 ----- RESID 436 (E): 0.393 0.165 -0.159 -1.708 0.102 0.196 RESID 437 (L): 0.134 ----- ----- 1.662 0.283 -0.570 RESID 440 (R): ----- -0.615 -2.291 1.413 0.298 ----- RESID 441 (Q): -1.643 -0.644 0.482 0.463 -1.036 -0.326 RESID 442 (A): -2.753 -0.020 2.204 0.111 0.260 0.476 RESID 443 (I): 5.181 -0.144 0.034 1.719 0.301 0.403 RESID 444 (F): -0.035 0.167 0.393 -2.544 0.080 0.565 RESID 445 (E): -4.663 0.409 0.764 -1.306 -0.496 0.578 RESID 446 (T): 1.762 0.058 -0.938 0.050 -0.246 0.577 RESID 447 (L): 0.769 -0.116 0.346 0.864 1.515 1.066 RESID 448 (V): -9.760 0.269 -0.220 -1.651 -1.100 -0.183 RESID 449 (A): 1.674 0.255 1.590 -0.225 0.243 -1.263 RESID 450 (K): -0.099 0.031 0.493 -0.398 -0.678 0.592 RESID 451 (G): 0.409 ----- -2.600 0.637 ----- 0.176 RESID 452 (R): 2.374 -0.066 0.970 1.586 0.538 0.329 RESID 453 (E): 0.180 -0.044 0.213 0.341 0.385 0.272 RESID 454 (L): 1.038 0.119 -0.372 0.417 0.676 -0.122 RESID 455 (L): -1.819 0.064 0.453 0.353 1.517 0.076 RESID 456 (A): 4.483 0.078 0.176 0.532 0.245 1.356 RESID 457 (C): -7.350 1.097 -2.155 -4.610 0.095 -0.848 RESID 458 (D): -3.272 0.210 -0.263 1.577 1.384 -1.181 RESID 459 (R): -0.962 0.562 0.853 0.661 1.785 0.604 RESID 460 (V): 6.499 0.687 1.643 0.783 0.241 0.657 RESID 461 (I): -7.023 0.718 1.096 -0.245 0.371 0.708 RESID 462 (V): -8.191 -0.181 -0.949 1.627 -1.051 -0.736 RESID 463 (Y): 8.744 -0.557 -1.070 0.117 -0.557 1.488 RESID 464 (A): 4.101 -0.270 0.696 0.447 1.971 0.257 RESID 465 (F): -1.328 0.179 1.026 -2.398 1.266 -1.050 RESID 466 (D): -1.490 -0.185 1.637 -1.393 -1.664 -0.226 RESID 467 (D): -1.824 -0.568 -0.027 -0.070 -0.439 -0.584 RESID 468 (N): -1.023 0.115 -0.550 -0.377 1.812 -0.141 RESID 469 (Y): -0.876 -0.937 0.844 2.917 -1.728 0.214 RESID 470 (V): 4.389 -0.354 ----- 1.888 -2.394 1.272 RESID 471 (G): ----- ----- -1.891 0.081 ----- ----- RESID 472 (T): 2.490 0.332 0.310 -0.352 -0.044 0.158 RESID 473 (V): -3.174 0.400 -1.377 -0.548 -0.042 -0.466 RESID 474 (V): 0.786 0.332 0.966 -0.282 0.734 -0.298 RESID 475 (A): -3.237 -0.161 -0.213 0.109 2.079 0.253 RESID 476 (E): -0.261 0.456 -1.261 -0.486 3.016 -0.089 RESID 477 (S): 0.400 -0.027 1.082 -0.864 -0.870 0.418 RESID 478 (V): 6.608 0.529 -2.011 -0.879 0.264 0.863 RESID 479 (A): 1.915 -0.054 -0.411 -0.178 0.150 0.197 RESID 480 (E): 1.337 -0.040 0.385 0.811 0.529 0.041 RESID 481 (G): -1.073 ----- 0.193 0.533 ----- -0.030 RESID 482 (W): -2.494 0.311 ----- -0.544 0.029 -0.229 RESID 483 (P): ----- -0.151 0.054 0.630 0.783 ----- RESID 484 (Q): -1.394 0.513 1.375 0.208 -1.222 0.146 RESID 485 (A): 7.338 -0.163 0.214 -0.680 0.281 2.230 RESID 486 (R): -0.245 -0.766 -0.102 2.638 1.795 0.293 RESID 487 (D): -0.821 0.007 1.019 1.458 -1.442 -0.003 RESID 488 (Q): 2.108 -0.423 0.344 2.814 -2.603 0.462 RESID 489 (V): 4.794 0.047 2.559 1.683 -0.291 -0.047 RESID 490 (I): 2.091 0.336 -0.340 1.171 4.685 0.695 RESID 491 (E): 2.429 0.172 -0.782 0.442 -1.577 0.632 RESID 492 (D): 7.415 0.170 ----- -0.782 2.357 1.239 RESID 493 (P): ----- -0.058 0.192 0.751 3.451 ----- RESID 494 (C): -1.076 -0.482 0.555 -1.552 4.591 0.498 RESID 495 (F): -1.935 -0.305 -0.955 3.289 -0.589 -1.386 RESID 496 (R): -0.355 0.207 1.516 0.392 1.355 3.051 RESID 497 (E): -2.697 -0.329 0.744 0.951 0.147 -0.165 RESID 498 (H): -5.646 0.002 ----- -2.185 0.518 0.330 RESID 499 (W): ----- 0.867 -1.362 -3.357 5.411 ----- RESID 500 (V): -0.136 0.076 0.062 0.443 -0.688 0.379 RESID 501 (E): -1.988 0.228 -0.270 -0.569 -0.072 -0.083 RESID 502 (A): -1.569 0.037 1.644 0.267 0.380 0.178 RESID 503 (Y): -0.872 -0.052 -0.426 3.945 1.101 -0.099 RESID 504 (R): 5.298 -0.170 0.073 0.987 1.129 0.751 RESID 505 (Q): -2.163 -0.032 -0.351 0.084 -0.132 0.028 RESID 506 (G): -0.735 ----- 0.071 0.960 ----- -0.469 RESID 507 (R): 3.588 -0.747 -4.509 2.715 -1.588 0.107 RESID 508 (I): 4.400 0.301 2.057 0.304 0.252 -0.851 RESID 509 (Q): 3.552 0.352 -0.097 -0.301 0.332 0.216 RESID 510 (A): 3.343 -0.963 -0.871 0.106 -0.014 0.265 RESID 511 (T): -0.644 -0.120 -0.078 0.318 -1.456 0.384 RESID 512 (T): 6.976 0.696 -1.229 -2.313 0.234 0.576 RESID 513 (D): -5.800 0.050 2.298 0.121 1.618 -0.686 RESID 514 (I): 1.206 -0.392 -0.278 -0.213 0.792 0.418 RESID 515 (F): -0.711 0.095 -0.268 -1.502 -1.277 0.126 RESID 516 (K): 3.392 0.323 -0.452 -1.554 -0.554 -0.690 RESID 517 (A): 0.035 0.046 0.331 0.138 0.912 0.402 RESID 518 (G): -1.839 ----- 0.298 1.671 ----- 0.018 RESID 519 (L): 0.080 0.088 -0.588 -0.446 3.413 0.107 RESID 520 (T): -6.560 0.190 ----- -1.780 -0.414 -1.820 RESID 521 (E): -1.736 -0.153 -2.108 -0.692 0.316 -1.473 RESID 522 (C): 2.800 -0.209 0.546 0.314 6.902 -0.166 RESID 523 (H): -4.679 -0.346 0.420 -1.590 -0.635 -0.566 RESID 524 (L): -0.594 0.112 1.415 0.121 0.080 0.703 RESID 525 (N): 1.544 0.032 -0.040 0.256 0.060 1.181 RESID 526 (Q): -3.365 0.185 -1.199 -1.257 -0.558 -0.523 RESID 527 (L): -3.155 -0.076 0.006 -0.686 0.103 -0.796 RESID 528 (R): 0.609 0.341 ----- -0.637 0.960 -0.049 RESID 529 (P): ----- 0.165 -0.250 0.329 -0.171 ----- RESID 530 (L): -3.426 -0.282 0.060 -0.042 0.764 -0.764 RESID 531 (K): -3.253 -0.065 -2.384 0.618 -1.911 0.221 RESID 532 (V): -2.554 -0.804 -1.647 0.661 1.739 -0.861 RESID 533 (R): -4.791 -0.215 -0.887 -1.359 0.805 0.919 RESID 534 (A): 0.413 -0.427 1.605 -0.513 4.170 0.447 RESID 535 (N): 0.765 1.059 -2.331 -1.501 1.349 0.375 RESID 536 (L): -4.633 -0.101 -0.240 1.012 -1.725 0.618 RESID 537 (V): 4.143 -0.196 0.448 2.425 1.776 1.068 RESID 538 (V): -6.492 0.910 ----- -1.794 -0.592 -0.001 RESID 539 (P): ----- 0.164 -0.074 -0.050 2.314 ----- RESID 540 (M): -7.199 -0.530 -0.872 2.369 1.520 0.004 RESID 541 (V): 2.693 -0.113 -0.718 0.303 0.127 -0.458 RESID 542 (I): -3.307 -0.121 0.593 0.324 0.411 -0.600 RESID 543 (D): 4.275 -0.093 -0.236 0.042 -0.216 1.420 RESID 544 (D): -2.445 -0.136 0.145 0.003 0.510 0.062 RESID 545 (Q): 0.859 -0.021 0.200 -0.380 -0.745 -0.485 RESID 546 (L): -3.436 0.120 -2.302 -0.238 1.018 0.348 RESID 547 (F): 6.674 -0.154 1.515 0.895 0.137 0.964 RESID 548 (G): -0.435 ----- -1.876 1.386 ----- 0.733 RESID 549 (L): -1.705 -0.015 0.401 -2.000 -1.973 1.288 RESID 550 (L): 0.378 0.343 0.679 0.223 -0.833 1.103 RESID 551 (I): -3.561 0.297 0.146 0.691 0.821 0.562 RESID 552 (A): 0.507 0.751 2.196 -0.540 1.578 1.600 RESID 553 (H): -2.452 1.163 1.788 -2.605 2.406 1.093 RESID 554 (Q): 1.847 0.175 -1.129 0.323 2.040 0.392 RESID 555 (A): 5.241 0.495 0.067 -0.807 1.632 3.170 RESID 556 (S): -4.036 -0.175 -0.369 0.028 -0.193 0.230 RESID 557 (E): -0.225 ----- ----- 0.318 -0.489 -0.716 RESID 558 (P): ----- -0.282 -1.140 -0.517 0.696 ----- RESID 559 (R): 1.819 -0.635 -2.205 0.339 -0.117 -0.378 RESID 560 (Q): 1.509 0.591 1.079 -0.547 -2.440 -0.182 RESID 561 (W): 6.602 -0.322 -0.012 0.574 -0.721 0.773 RESID 562 (Q): -0.040 0.293 -0.067 -1.033 1.112 1.121 RESID 563 (E): 2.610 -0.160 -0.227 1.503 -0.308 0.265 RESID 564 (I): -3.406 0.424 -0.472 -1.124 0.427 0.326 RESID 565 (E): 1.552 -0.025 -1.271 -0.771 0.553 -0.907 RESID 566 (I): -1.106 -0.508 0.824 0.807 0.475 0.352 RESID 567 (D): 0.125 0.097 0.721 0.124 0.069 0.512 RESID 568 (Q): -0.548 0.183 0.528 0.483 1.067 0.496 RESID 569 (F): 4.656 0.169 -0.994 -0.327 2.067 0.989 RESID 570 (S): -1.885 0.198 0.389 -0.235 -0.042 0.456 RESID 571 (E): 0.967 0.136 -0.336 0.081 -0.380 0.502 RESID 572 (L): 1.815 -0.000 -0.495 0.099 -0.522 -0.696 RESID 573 (A): 0.177 -0.381 0.923 0.529 1.203 -1.043 RESID 574 (S): 2.454 0.263 0.674 0.406 -0.470 0.007 RESID 575 (T): 6.285 -0.025 0.302 0.966 0.114 0.603 RESID 576 (G): -1.592 ----- -1.710 0.990 ----- 1.141 RESID 577 (S): -0.425 0.126 -1.651 1.832 -0.540 0.856 RESID 578 (L): 1.789 -0.264 0.210 0.509 0.415 0.381 RESID 579 (V): 3.402 ----- ----- -6.085 -0.254 1.410 RESID 582 (R): ----- -0.384 -7.012 -0.703 -0.130 ----- RESID 583 (L): 1.607 ----- ----- 2.045 0.822 -0.363 RESID 585 (F): ----- ----- 2.660 -3.061 -0.158 ----- RESID 586 (L): 1.428 ----- ----- -0.914 -1.171 -0.564 RESID 587 (E): ----- 0.039 0.168 -0.809 0.275 ----- RESID 588 (Q): 2.672 ----- ----- 1.099 1.134 0.468 RESID 589 (T): ----- -0.340 0.435 0.709 0.138 ----- RESID 590 (I): 3.414 ----- ----- 1.438 -0.141 0.278 RESID 591 (A): ----- 0.052 -0.480 -0.222 0.075 ----- RESID 592 (S): -0.111 0.009 0.136 -0.121 0.359 -0.394 DATA CS_STAT_INFO N RMS: 3.519 ppm Count: 143 Average Difference: -0.116 +/- 3.529 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 152 Average Difference: -0.025 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.308 ppm Count: 141 Average Difference: 0.064 +/- 1.311 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 157 Average Difference: -0.028 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.466 ppm Count: 150 Average Difference: -0.401 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.788 ppm Count: 143 Average Difference: -0.219 +/- 0.759 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 430 (A): N 132.375 132.375 122.792 9.583 RESID 430 (A): CA 51.092 51.092 52.027 -0.935 RESID 430 (A): CB 21.474 21.474 17.442 4.032 RESID 430 (A): H 8.772 8.772 8.222 0.550 RESID 431 (A): N 117.710 117.710 122.454 -4.744 RESID 431 (A): HA 4.346 4.346 4.445 -0.099 RESID 431 (A): C 177.537 177.537 177.133 0.404 RESID 431 (A): CA 52.341 52.341 51.692 0.649 RESID 431 (A): CB 19.209 19.209 19.307 -0.098 RESID 431 (A): H 8.180 8.180 7.963 0.217 RESID 432 (V): N 120.378 120.378 121.092 -0.714 RESID 432 (V): HA 4.045 4.045 4.153 -0.108 RESID 432 (V): C 175.692 175.692 175.895 -0.203 RESID 432 (V): CA 62.172 62.172 61.962 0.210 RESID 432 (V): CB 33.029 33.029 31.988 1.041 RESID 432 (V): H 8.191 8.191 8.346 -0.155 RESID 433 (Q): N 124.398 124.398 125.425 -1.027 RESID 433 (Q): CA 54.855 54.855 55.172 -0.317 RESID 433 (Q): CB 29.530 29.530 29.635 -0.105 RESID 433 (Q): H 8.525 8.525 8.456 0.069 RESID 435 (S): HA 4.074 4.074 4.296 -0.222 RESID 435 (S): C 178.865 178.865 175.356 3.509 RESID 435 (S): CA 60.402 60.402 60.629 -0.227 RESID 435 (S): CB 62.858 62.858 62.722 0.136 RESID 436 (E): N 119.935 119.935 120.807 -0.872 RESID 436 (E): HA 4.309 4.309 4.174 0.135 RESID 436 (E): C 176.654 176.654 177.443 -0.789 RESID 436 (E): CA 56.095 56.095 57.738 -1.643 RESID 436 (E): CB 30.278 30.278 29.955 0.323 RESID 436 (E): H 7.847 7.847 7.707 0.140 RESID 437 (L): N 120.616 120.616 120.270 0.346 RESID 437 (L): CA 55.492 55.492 54.879 0.613 RESID 437 (L): CB 43.512 43.512 42.544 0.968 RESID 437 (L): H 7.349 7.349 7.638 -0.289 RESID 440 (R): HA 3.274 3.274 3.852 -0.578 RESID 440 (R): C 175.983 175.983 177.704 -1.721 RESID 440 (R): CA 60.018 60.018 58.463 1.555 RESID 440 (R): CB 30.268 30.268 30.042 0.226 RESID 441 (Q): N 117.801 117.801 118.656 -0.855 RESID 441 (Q): HA 3.804 3.804 4.470 -0.666 RESID 441 (Q): C 178.030 178.030 177.766 0.264 RESID 441 (Q): CA 58.764 58.764 58.851 -0.087 RESID 441 (Q): CB 27.434 27.434 28.492 -1.058 RESID 441 (Q): H 8.079 8.079 8.606 -0.527 RESID 442 (A): N 120.194 120.194 122.542 -2.348 RESID 442 (A): HA 4.123 4.123 4.112 0.011 RESID 442 (A): C 181.577 181.577 179.460 2.117 RESID 442 (A): CA 54.940 54.940 54.999 -0.059 RESID 442 (A): CB 18.705 18.705 18.139 0.566 RESID 442 (A): H 7.914 7.914 7.739 0.175 RESID 443 (I): N 120.712 120.712 115.797 4.915 RESID 443 (I): HA 3.445 3.445 3.545 -0.100 RESID 443 (I): C 177.663 177.663 177.759 -0.096 RESID 443 (I): CA 65.907 65.907 64.284 1.623 RESID 443 (I): CB 37.169 37.169 36.864 0.305 RESID 443 (I): H 7.663 7.663 7.259 0.404 RESID 444 (F): N 119.033 119.033 118.663 0.370 RESID 444 (F): HA 4.311 4.311 4.221 0.090 RESID 444 (F): C 178.273 178.273 178.040 0.233 RESID 444 (F): CA 58.956 58.956 61.407 -2.451 RESID 444 (F): CB 38.154 38.154 37.997 0.157 RESID 444 (F): H 8.077 8.077 7.272 0.805 RESID 445 (E): N 115.469 115.469 120.112 -4.643 RESID 445 (E): HA 4.399 4.399 4.068 0.331 RESID 445 (E): C 179.822 179.822 178.703 1.119 RESID 445 (E): CA 58.472 58.472 59.999 -1.527 RESID 445 (E): CB 28.797 28.797 29.084 -0.287 RESID 445 (E): H 8.746 8.746 8.500 0.246 RESID 446 (T): N 117.987 117.987 114.913 3.074 RESID 446 (T): HA 4.067 4.067 4.010 0.057 RESID 446 (T): C 175.802 175.802 176.801 -0.999 RESID 446 (T): CA 66.959 66.959 66.278 0.681 RESID 446 (T): CB 68.289 68.289 68.189 0.100 RESID 446 (T): H 8.139 8.139 7.787 0.352 RESID 447 (L): N 122.061 122.061 121.962 0.099 RESID 447 (L): HA 3.874 3.874 4.002 -0.128 RESID 447 (L): C 179.377 179.377 179.323 0.054 RESID 447 (L): CA 58.858 58.858 57.836 1.022 RESID 447 (L): CB 42.709 42.709 41.210 1.499 RESID 447 (L): H 8.608 8.608 7.405 1.203 RESID 448 (V): N 108.293 108.293 118.763 -10.470 RESID 448 (V): HA 3.973 3.973 3.668 0.305 RESID 448 (V): C 177.414 177.414 177.899 -0.485 RESID 448 (V): CA 64.624 64.624 66.468 -1.844 RESID 448 (V): CB 29.895 29.895 31.463 -1.568 RESID 448 (V): H 7.783 7.783 8.265 -0.482 RESID 449 (A): N 124.901 124.901 123.275 1.626 RESID 449 (A): HA 4.291 4.291 4.002 0.289 RESID 449 (A): C 181.177 181.177 179.508 1.669 RESID 449 (A): CA 55.144 55.144 55.638 -0.493 RESID 449 (A): CB 18.558 18.558 18.321 0.237 RESID 449 (A): H 7.477 7.477 8.786 -1.309 RESID 450 (K): N 118.438 118.438 118.212 0.226 RESID 450 (K): HA 4.194 4.194 4.189 0.005 RESID 450 (K): C 180.027 180.027 179.556 0.471 RESID 450 (K): CA 58.274 58.274 58.573 -0.299 RESID 450 (K): CB 31.673 31.673 32.338 -0.665 RESID 450 (K): H 8.835 8.835 8.428 0.407 RESID 451 (G): N 108.035 108.035 107.974 0.061 RESID 451 (G): C 173.706 173.706 176.225 -2.519 RESID 451 (G): CA 47.992 47.992 47.282 0.710 RESID 451 (G): H 8.765 8.765 8.626 0.139 RESID 452 (R): N 122.460 122.460 120.227 2.233 RESID 452 (R): HA 4.080 4.080 4.224 -0.144 RESID 452 (R): C 178.863 178.863 177.926 0.937 RESID 452 (R): CA 60.572 60.572 59.029 1.543 RESID 452 (R): CB 30.407 30.407 29.900 0.507 RESID 452 (R): H 8.272 8.272 8.042 0.230 RESID 453 (E): N 119.784 119.784 119.533 0.251 RESID 453 (E): HA 4.096 4.096 4.146 -0.050 RESID 453 (E): C 178.778 178.778 178.586 0.192 RESID 453 (E): CA 59.023 59.023 58.698 0.325 RESID 453 (E): CB 30.241 30.241 29.837 0.404 RESID 453 (E): H 7.894 7.894 7.653 0.241 RESID 454 (L): N 119.313 119.313 118.333 0.980 RESID 454 (L): HA 4.171 4.171 4.066 0.105 RESID 454 (L): C 178.457 178.457 178.809 -0.352 RESID 454 (L): CA 57.869 57.869 57.409 0.460 RESID 454 (L): CB 42.922 42.922 42.294 0.628 RESID 454 (L): H 8.328 8.328 8.361 -0.033 RESID 455 (L): N 113.192 113.192 115.087 -1.895 RESID 455 (L): HA 4.380 4.380 4.336 0.044 RESID 455 (L): C 176.795 176.795 176.314 0.481 RESID 455 (L): CA 54.643 54.643 54.388 0.255 RESID 455 (L): CB 43.897 43.897 42.279 1.618 RESID 455 (L): H 7.424 7.424 7.417 0.007 RESID 456 (A): N 124.175 124.175 120.000 4.175 RESID 456 (A): HA 4.244 4.244 4.173 0.071 RESID 456 (A): C 177.051 177.051 176.550 0.501 RESID 456 (A): CA 52.975 52.975 52.445 0.530 RESID 456 (A): CB 16.514 16.514 16.127 0.387 RESID 456 (A): H 8.573 8.573 7.206 1.367 RESID 457 (C): N 111.282 111.282 118.750 -7.468 RESID 457 (C): HA 5.592 5.592 4.576 1.016 RESID 457 (C): C 172.935 172.935 175.200 -2.265 RESID 457 (C): CA 54.876 54.876 58.026 -3.150 RESID 457 (C): CB 29.887 29.887 30.357 -0.470 RESID 457 (C): H 7.000 7.000 7.866 -0.866 RESID 458 (D): N 117.373 117.373 122.790 -5.417 RESID 458 (D): HA 4.834 4.834 4.632 0.202 RESID 458 (D): C 175.463 175.463 175.764 -0.301 RESID 458 (D): CA 57.972 57.972 56.434 1.538 RESID 458 (D): CB 42.753 42.753 41.439 1.314 RESID 458 (D): H 7.265 7.265 8.523 -1.258 RESID 459 (R): N 117.328 117.328 118.178 -0.850 RESID 459 (R): HA 5.511 5.511 5.065 0.446 RESID 459 (R): C 174.652 174.652 173.734 0.918 RESID 459 (R): CA 55.593 55.593 54.850 0.743 RESID 459 (R): CB 35.294 35.294 33.682 1.612 RESID 459 (R): H 8.099 8.099 7.473 0.626 RESID 460 (V): N 127.029 127.029 119.983 7.046 RESID 460 (V): HA 5.182 5.182 4.497 0.685 RESID 460 (V): C 174.538 174.538 172.970 1.568 RESID 460 (V): CA 61.684 61.684 60.898 0.786 RESID 460 (V): CB 35.157 35.157 34.787 0.370 RESID 460 (V): H 9.215 9.215 8.427 0.788 RESID 461 (I): N 118.191 118.191 124.989 -6.798 RESID 461 (I): HA 5.269 5.269 4.415 0.854 RESID 461 (I): C 174.436 174.436 174.484 -0.048 RESID 461 (I): CA 58.897 58.897 60.208 -1.311 RESID 461 (I): CB 41.973 41.973 40.603 1.370 RESID 461 (I): H 9.051 9.051 8.229 0.822 RESID 462 (V): N 119.036 119.036 124.228 -5.192 RESID 462 (V): HA 4.218 4.218 4.371 -0.153 RESID 462 (V): C 173.040 173.040 174.072 -1.032 RESID 462 (V): CA 62.382 62.382 60.678 1.704 RESID 462 (V): CB 33.016 33.016 33.998 -0.982 RESID 462 (V): H 7.266 7.266 7.986 -0.720 RESID 463 (Y): N 131.813 131.813 122.760 9.053 RESID 463 (Y): HA 4.634 4.634 5.057 -0.423 RESID 463 (Y): C 172.062 172.062 173.018 -0.956 RESID 463 (Y): CA 54.971 54.971 55.028 -0.057 RESID 463 (Y): CB 40.572 40.572 41.020 -0.448 RESID 463 (Y): H 8.796 8.796 7.338 1.458 RESID 464 (A): N 127.309 127.309 123.240 4.069 RESID 464 (A): HA 3.810 3.810 3.977 -0.167 RESID 464 (A): C 176.605 176.605 175.789 0.816 RESID 464 (A): CA 50.931 50.931 50.555 0.376 RESID 464 (A): CB 21.945 21.945 19.814 2.131 RESID 464 (A): H 8.423 8.423 8.048 0.375 RESID 465 (F): N 119.567 119.567 120.832 -1.265 RESID 465 (F): HA 4.635 4.635 4.440 0.195 RESID 465 (F): C 176.576 176.576 175.531 1.045 RESID 465 (F): CA 57.430 57.430 59.802 -2.372 RESID 465 (F): CB 41.434 41.434 40.133 1.301 RESID 465 (F): H 7.687 7.687 8.667 -0.980 RESID 466 (D): N 120.914 120.914 123.180 -2.266 RESID 466 (D): HA 4.699 4.699 4.857 -0.158 RESID 466 (D): C 178.481 178.481 176.969 1.512 RESID 466 (D): CA 51.837 51.837 53.002 -1.165 RESID 466 (D): CB 40.950 40.950 42.629 -1.679 RESID 466 (D): H 7.829 7.829 8.124 -0.295 RESID 467 (D): N 115.889 115.889 119.868 -3.979 RESID 467 (D): HA 4.018 4.018 4.668 -0.650 RESID 467 (D): C 176.022 176.022 176.075 -0.053 RESID 467 (D): CA 56.052 56.052 56.132 -0.080 RESID 467 (D): CB 40.144 40.144 40.787 -0.643 RESID 467 (D): H 8.138 8.138 8.799 -0.661 RESID 468 (N): N 116.903 116.903 117.411 -0.508 RESID 468 (N): HA 4.954 4.954 4.905 0.049 RESID 468 (N): C 174.155 174.155 174.915 -0.760 RESID 468 (N): CA 52.052 52.052 52.505 -0.453 RESID 468 (N): CB 39.733 39.733 38.028 1.705 RESID 468 (N): H 8.076 8.076 8.298 -0.222 RESID 469 (Y): N 112.788 112.788 114.882 -2.094 RESID 469 (Y): HA 3.249 3.249 4.167 -0.918 RESID 469 (Y): C 175.377 175.377 174.378 0.999 RESID 469 (Y): CA 61.891 61.891 59.363 2.528 RESID 469 (Y): CB 34.352 34.352 35.991 -1.639 RESID 469 (Y): H 7.785 7.785 7.733 0.052 RESID 470 (V): N 122.718 122.718 118.019 4.699 RESID 470 (V): HA 4.010 4.010 4.260 -0.250 RESID 470 (V): CA 63.699 63.699 60.823 2.876 RESID 470 (V): CB 30.721 30.721 33.415 -2.694 RESID 470 (V): H 8.666 8.666 7.600 1.066 RESID 471 (G): C 170.959 170.959 173.004 -2.045 RESID 471 (G): CA 43.674 43.674 44.076 -0.402 RESID 472 (T): N 118.003 118.003 115.294 2.709 RESID 472 (T): HA 4.931 4.931 4.573 0.358 RESID 472 (T): C 174.282 174.282 173.732 0.550 RESID 472 (T): CA 61.142 61.142 61.979 -0.837 RESID 472 (T): CB 70.941 70.941 70.673 0.268 RESID 472 (T): H 8.150 8.150 7.908 0.242 RESID 473 (V): N 126.802 126.802 129.410 -2.608 RESID 473 (V): HA 4.552 4.552 4.120 0.432 RESID 473 (V): C 175.472 175.472 175.660 -0.188 RESID 473 (V): CA 62.066 62.066 63.409 -1.343 RESID 473 (V): CB 29.572 29.572 30.396 -0.824 RESID 473 (V): H 8.740 8.740 9.226 -0.486 RESID 474 (V): N 122.729 122.729 127.548 -4.819 RESID 474 (V): HA 4.394 4.394 4.222 0.172 RESID 474 (V): C 175.653 175.653 174.863 0.790 RESID 474 (V): CA 62.168 62.168 61.186 0.982 RESID 474 (V): CB 32.041 32.041 32.407 -0.366 RESID 474 (V): H 7.753 7.753 7.905 -0.152 RESID 475 (A): N 117.768 117.768 121.563 -3.795 RESID 475 (A): HA 4.493 4.493 4.662 -0.169 RESID 475 (A): C 174.317 174.317 174.536 -0.219 RESID 475 (A): CA 52.144 52.144 51.723 0.421 RESID 475 (A): CB 23.434 23.434 21.333 2.101 RESID 475 (A): H 7.366 7.366 7.097 0.269 RESID 476 (E): N 122.294 122.294 123.140 -0.846 RESID 476 (E): HA 5.143 5.143 4.648 0.495 RESID 476 (E): C 173.452 173.452 174.655 -1.203 RESID 476 (E): CA 55.216 55.216 55.557 -0.341 RESID 476 (E): CB 36.288 36.288 33.170 3.118 RESID 476 (E): H 8.455 8.455 8.532 -0.077 RESID 477 (S): N 121.014 121.014 121.040 -0.026 RESID 477 (S): HA 4.910 4.910 4.942 -0.032 RESID 477 (S): C 173.417 173.417 172.418 0.999 RESID 477 (S): CA 56.576 56.576 56.998 -0.422 RESID 477 (S): CB 63.836 63.836 64.648 -0.812 RESID 477 (S): H 8.867 8.867 8.391 0.476 RESID 478 (V): N 128.791 128.791 122.000 6.791 RESID 478 (V): HA 5.361 5.361 4.797 0.564 RESID 478 (V): C 172.729 172.729 175.178 -2.449 RESID 478 (V): CA 58.657 58.657 59.747 -1.090 RESID 478 (V): CB 35.971 35.971 35.489 0.482 RESID 478 (V): H 9.143 9.143 8.372 0.771 RESID 479 (A): N 129.671 129.671 129.211 0.460 RESID 479 (A): HA 4.373 4.373 4.405 -0.032 RESID 479 (A): C 176.732 176.732 177.315 -0.583 RESID 479 (A): CA 52.231 52.231 52.420 -0.189 RESID 479 (A): CB 20.053 20.053 19.806 0.247 RESID 479 (A): H 8.632 8.632 8.505 0.127 RESID 480 (E): N 120.434 120.434 120.459 -0.025 RESID 480 (E): HA 4.028 4.028 4.048 -0.020 RESID 480 (E): C 177.151 177.151 176.976 0.175 RESID 480 (E): CA 58.179 58.179 57.758 0.421 RESID 480 (E): CB 29.797 29.797 29.425 0.372 RESID 480 (E): H 8.558 8.558 8.591 -0.033 RESID 481 (G): N 110.914 110.914 111.122 -0.208 RESID 481 (G): C 174.073 174.073 173.805 0.268 RESID 481 (G): CA 44.681 44.681 44.177 0.504 RESID 481 (G): H 8.539 8.539 8.489 0.050 RESID 482 (W): N 119.508 119.508 121.959 -2.451 RESID 482 (W): HA 5.290 5.290 5.016 0.274 RESID 482 (W): CA 53.659 53.659 54.239 -0.579 RESID 482 (W): CB 29.487 29.487 29.667 -0.180 RESID 482 (W): H 7.009 7.009 7.181 -0.172 RESID 483 (P): HA 4.426 4.426 4.593 -0.167 RESID 483 (P): C 175.722 175.722 175.581 0.141 RESID 483 (P): CA 63.259 63.259 62.600 0.659 RESID 483 (P): CB 33.238 33.238 32.559 0.679 RESID 484 (Q): N 121.488 121.488 122.581 -1.093 RESID 484 (Q): HA 4.936 4.936 4.419 0.517 RESID 484 (Q): C 176.405 176.405 175.047 1.358 RESID 484 (Q): CA 55.688 55.688 55.429 0.259 RESID 484 (Q): CB 29.565 29.565 30.885 -1.320 RESID 484 (Q): H 8.646 8.646 8.467 0.179 RESID 485 (A): N 133.617 133.617 125.924 7.693 RESID 485 (A): HA 4.340 4.340 4.686 -0.346 RESID 485 (A): C 176.317 176.317 176.377 -0.060 RESID 485 (A): CA 51.289 51.289 52.060 -0.771 RESID 485 (A): CB 20.581 20.581 20.698 -0.117 RESID 485 (A): H 11.964 11.964 9.672 2.292 RESID 486 (R): N 119.720 119.720 119.008 0.712 RESID 486 (R): HA 3.300 3.300 4.044 -0.744 RESID 486 (R): C 175.502 175.502 175.053 0.449 RESID 486 (R): CA 59.200 59.200 56.558 2.642 RESID 486 (R): CB 30.648 30.648 28.209 2.438 RESID 486 (R): H 8.235 8.235 8.156 0.079 RESID 487 (D): N 119.936 119.936 116.093 3.843 RESID 487 (D): HA 4.141 4.141 4.096 0.045 RESID 487 (D): C 175.557 175.557 175.001 0.556 RESID 487 (D): CA 57.148 57.148 55.788 1.360 RESID 487 (D): CB 39.031 39.031 38.886 0.145 RESID 487 (D): H 9.023 9.023 9.071 -0.048 RESID 488 (Q): N 119.954 119.954 118.057 1.897 RESID 488 (Q): HA 4.147 4.147 4.581 -0.434 RESID 488 (Q): C 174.993 174.993 174.677 0.316 RESID 488 (Q): CA 57.475 57.475 54.803 2.671 RESID 488 (Q): CB 28.866 28.866 31.470 -2.604 RESID 488 (Q): H 8.200 8.200 7.730 0.470 RESID 489 (V): N 124.202 124.202 118.483 5.719 RESID 489 (V): HA 4.593 4.593 4.558 0.035 RESID 489 (V): C 177.060 177.060 174.503 2.557 RESID 489 (V): CA 61.871 61.871 60.242 1.629 RESID 489 (V): CB 32.575 32.575 33.149 -0.574 RESID 489 (V): H 8.379 8.379 8.367 0.012 RESID 490 (I): N 128.772 128.772 126.929 1.843 RESID 490 (I): HA 4.433 4.433 4.161 0.272 RESID 490 (I): C 174.634 174.634 174.676 -0.042 RESID 490 (I): CA 60.464 60.464 60.595 -0.131 RESID 490 (I): CB 41.025 41.025 38.267 2.758 RESID 490 (I): H 8.952 8.952 8.302 0.650 RESID 491 (E): N 130.867 130.867 128.095 2.772 RESID 491 (E): HA 4.598 4.598 4.488 0.110 RESID 491 (E): C 174.015 174.015 174.575 -0.560 RESID 491 (E): CA 55.930 55.930 55.664 0.266 RESID 491 (E): CB 28.942 28.942 30.764 -1.821 RESID 491 (E): H 9.289 9.289 8.659 0.630 RESID 492 (D): N 130.401 130.401 124.195 6.206 RESID 492 (D): HA 5.210 5.210 5.023 0.187 RESID 492 (D): CA 50.160 50.160 51.747 -1.587 RESID 492 (D): CB 43.965 43.965 42.857 1.108 RESID 492 (D): H 9.437 9.437 8.366 1.071 RESID 493 (P): HA 4.359 4.359 4.373 -0.014 RESID 493 (P): C 176.079 176.079 175.899 0.180 RESID 493 (P): CA 63.617 63.617 63.065 0.552 RESID 493 (P): CB 33.300 33.300 30.001 3.299 RESID 494 (C): N 117.251 117.251 118.487 -1.236 RESID 494 (C): HA 4.147 4.147 4.504 -0.357 RESID 494 (C): C 176.789 176.789 176.572 0.217 RESID 494 (C): CA 58.195 58.195 59.864 -1.669 RESID 494 (C): CB 33.343 33.343 28.966 4.377 RESID 494 (C): H 8.806 8.806 8.102 0.704 RESID 495 (F): N 118.785 118.785 121.538 -2.753 RESID 495 (F): HA 4.328 4.328 4.594 -0.266 RESID 495 (F): C 176.529 176.529 177.673 -1.144 RESID 495 (F): CA 63.265 63.265 60.042 3.223 RESID 495 (F): CB 37.239 37.239 37.929 -0.690 RESID 495 (F): H 6.799 6.799 8.271 -1.472 RESID 496 (R): N 118.755 118.755 119.270 -0.515 RESID 496 (R): HA 3.692 3.692 3.425 0.267 RESID 496 (R): C 178.119 178.119 176.428 1.691 RESID 496 (R): CA 58.495 58.495 58.010 0.485 RESID 496 (R): CB 29.942 29.942 28.404 1.538 RESID 496 (R): H 9.000 9.000 6.109 2.891 RESID 497 (E): N 115.895 115.895 118.587 -2.692 RESID 497 (E): HA 3.858 3.858 4.182 -0.324 RESID 497 (E): C 177.981 177.981 177.118 0.863 RESID 497 (E): CA 58.920 58.920 57.880 1.040 RESID 497 (E): CB 29.841 29.841 29.886 -0.045 RESID 497 (E): H 7.849 7.849 7.861 -0.012 RESID 498 (H): N 111.119 111.119 116.283 -5.164 RESID 498 (H): HA 4.710 4.710 4.672 0.038 RESID 498 (H): CA 55.904 55.904 57.579 -1.675 RESID 498 (H): CB 30.890 30.890 30.448 0.442 RESID 498 (H): H 7.717 7.717 7.230 0.487 RESID 499 (W): HA 5.476 5.476 4.588 0.888 RESID 499 (W): C 176.398 176.398 177.786 -1.388 RESID 499 (W): CA 58.111 58.111 60.952 -2.841 RESID 499 (W): CB 34.294 34.294 28.951 5.343 RESID 500 (V): N 121.907 121.907 121.929 -0.022 RESID 500 (V): HA 3.421 3.421 3.318 0.103 RESID 500 (V): C 177.163 177.163 177.200 -0.037 RESID 500 (V): CA 68.043 68.043 67.418 0.625 RESID 500 (V): CB 31.127 31.127 31.747 -0.620 RESID 500 (V): H 8.071 8.071 7.667 0.404 RESID 501 (E): N 117.634 117.634 118.881 -1.247 RESID 501 (E): HA 4.130 4.130 3.872 0.258 RESID 501 (E): C 178.314 178.314 178.794 -0.480 RESID 501 (E): CA 58.781 58.781 59.372 -0.591 RESID 501 (E): CB 28.631 28.631 29.036 -0.405 RESID 501 (E): H 8.188 8.188 8.283 -0.095 RESID 502 (A): N 120.830 120.830 121.763 -0.933 RESID 502 (A): HA 4.106 4.106 4.088 0.018 RESID 502 (A): C 181.963 181.963 180.325 1.638 RESID 502 (A): CA 54.953 54.953 54.826 0.127 RESID 502 (A): CB 18.558 18.558 18.251 0.307 RESID 502 (A): H 7.996 7.996 7.853 0.143 RESID 503 (Y): N 118.238 118.238 118.889 -0.651 RESID 503 (Y): HA 4.362 4.362 4.413 -0.051 RESID 503 (Y): C 178.723 178.723 179.117 -0.394 RESID 503 (Y): CA 64.148 64.148 60.187 3.961 RESID 503 (Y): CB 39.126 39.126 38.027 1.099 RESID 503 (Y): H 8.665 8.665 8.717 -0.052 RESID 504 (R): N 121.723 121.723 117.554 4.169 RESID 504 (R): HA 3.905 3.905 4.091 -0.186 RESID 504 (R): C 177.714 177.714 177.776 -0.062 RESID 504 (R): CA 59.679 59.679 58.415 1.264 RESID 504 (R): CB 30.495 30.495 29.127 1.368 RESID 504 (R): H 8.824 8.824 7.983 0.841 RESID 505 (Q): N 113.473 113.473 115.625 -2.152 RESID 505 (Q): HA 4.332 4.332 4.368 -0.036 RESID 505 (Q): C 176.403 176.403 176.813 -0.410 RESID 505 (Q): CA 55.387 55.387 55.253 0.134 RESID 505 (Q): CB 28.792 28.792 28.908 -0.116 RESID 505 (Q): H 7.613 7.613 7.552 0.061 RESID 506 (G): N 106.968 106.968 107.800 -0.832 RESID 506 (G): C 174.133 174.133 174.069 0.064 RESID 506 (G): CA 45.874 45.874 44.928 0.946 RESID 506 (G): H 7.867 7.867 8.309 -0.442 RESID 507 (R): N 123.761 123.761 120.177 3.584 RESID 507 (R): HA 3.717 3.717 4.478 -0.761 RESID 507 (R): C 171.000 171.000 175.531 -4.531 RESID 507 (R): CA 58.285 58.285 55.418 2.867 RESID 507 (R): CB 29.901 29.901 31.516 -1.615 RESID 507 (R): H 7.858 7.858 7.734 0.124 RESID 508 (I): N 119.641 119.641 115.348 4.293 RESID 508 (I): HA 4.859 4.859 4.570 0.289 RESID 508 (I): C 176.521 176.521 174.491 2.030 RESID 508 (I): CA 59.199 59.199 58.951 0.248 RESID 508 (I): CB 42.573 42.573 42.289 0.284 RESID 508 (I): H 7.180 7.180 8.037 -0.857 RESID 509 (Q): N 125.871 125.871 122.434 3.437 RESID 509 (Q): HA 4.918 4.918 4.570 0.348 RESID 509 (Q): C 173.750 173.750 173.836 -0.086 RESID 509 (Q): CA 54.255 54.255 54.722 -0.467 RESID 509 (Q): CB 32.267 32.267 32.155 0.112 RESID 509 (Q): H 8.536 8.536 8.342 0.194 RESID 510 (A): N 133.952 133.952 130.465 3.487 RESID 510 (A): HA 4.946 4.946 5.859 -0.913 RESID 510 (A): C 175.742 175.742 176.939 -1.197 RESID 510 (A): CA 51.009 51.009 50.763 0.246 RESID 510 (A): CB 21.245 21.245 21.220 0.025 RESID 510 (A): H 8.865 8.865 8.524 0.341 RESID 511 (T): N 121.442 121.442 121.503 -0.061 RESID 511 (T): HA 4.652 4.652 4.778 -0.126 RESID 511 (T): C 174.487 174.487 174.243 0.244 RESID 511 (T): CA 62.152 62.152 61.739 0.413 RESID 511 (T): CB 69.678 69.678 70.903 -1.225 RESID 511 (T): H 9.368 9.368 9.065 0.303 RESID 512 (T): N 126.491 126.491 119.299 7.192 RESID 512 (T): HA 4.706 4.706 4.025 0.681 RESID 512 (T): C 173.054 173.054 174.569 -1.515 RESID 512 (T): CA 63.609 63.609 66.055 -2.446 RESID 512 (T): CB 69.408 69.408 69.075 0.333 RESID 512 (T): H 8.829 8.829 8.379 0.450 RESID 513 (D): N 113.706 113.706 119.684 -5.978 RESID 513 (D): HA 5.022 5.022 5.001 0.021 RESID 513 (D): C 179.097 179.097 177.149 1.948 RESID 513 (D): CA 52.164 52.164 52.134 0.030 RESID 513 (D): CB 42.331 42.331 40.809 1.522 RESID 513 (D): H 7.272 7.272 7.982 -0.710 RESID 514 (I): N 123.327 123.327 122.213 1.114 RESID 514 (I): HA 3.636 3.636 3.966 -0.330 RESID 514 (I): C 175.769 175.769 176.403 -0.634 RESID 514 (I): CA 63.545 63.545 63.866 -0.321 RESID 514 (I): CB 38.180 38.180 37.423 0.756 RESID 514 (I): H 8.916 8.916 8.365 0.551 RESID 515 (F): N 117.344 117.344 118.767 -1.423 RESID 515 (F): HA 4.517 4.517 4.428 0.089 RESID 515 (F): C 176.514 176.514 176.538 -0.024 RESID 515 (F): CA 58.401 58.401 59.957 -1.556 RESID 515 (F): CB 37.600 37.600 38.636 -1.036 RESID 515 (F): H 8.154 8.154 8.046 0.108 RESID 516 (K): N 120.351 120.351 116.450 3.901 RESID 516 (K): HA 4.715 4.715 4.413 0.302 RESID 516 (K): C 175.486 175.486 176.121 -0.635 RESID 516 (K): CA 54.831 54.831 56.215 -1.384 RESID 516 (K): CB 33.581 33.581 33.966 -0.385 RESID 516 (K): H 7.634 7.634 8.328 -0.694 RESID 517 (A): N 122.264 122.264 122.396 -0.132 RESID 517 (A): HA 4.561 4.561 4.521 0.040 RESID 517 (A): C 176.799 176.799 176.475 0.324 RESID 517 (A): CA 51.980 51.980 52.079 -0.099 RESID 517 (A): CB 20.779 20.779 19.884 0.895 RESID 517 (A): H 7.552 7.552 7.328 0.224 RESID 518 (G): N 110.102 110.102 112.137 -2.035 RESID 518 (G): C 175.260 175.260 175.071 0.189 RESID 518 (G): CA 46.252 46.252 44.519 1.733 RESID 518 (G): H 8.499 8.499 8.493 0.006 RESID 519 (L): N 120.980 120.980 120.726 0.254 RESID 519 (L): HA 4.285 4.285 4.134 0.151 RESID 519 (L): C 176.687 176.687 176.973 -0.286 RESID 519 (L): CA 54.291 54.291 54.901 -0.610 RESID 519 (L): CB 42.942 42.942 39.392 3.550 RESID 519 (L): H 8.418 8.418 8.436 -0.018 RESID 520 (T): N 107.429 107.429 115.911 -8.482 RESID 520 (T): HA 4.420 4.420 4.256 0.164 RESID 520 (T): CA 60.231 60.231 62.112 -1.881 RESID 520 (T): CB 71.205 71.205 69.644 1.562 RESID 520 (T): H 6.149 6.149 7.893 -1.744 RESID 521 (E): N 118.700 118.700 119.872 -1.172 RESID 521 (E): HA 4.173 4.173 4.360 -0.187 RESID 521 (E): C 176.567 176.567 178.631 -2.064 RESID 521 (E): CA 57.220 57.220 57.635 -0.414 RESID 521 (E): CB 30.353 30.353 29.578 0.776 RESID 521 (E): H 7.290 7.290 8.741 -1.451 RESID 522 (C): N 121.185 121.185 117.237 3.948 RESID 522 (C): HA 4.139 4.139 4.406 -0.267 RESID 522 (C): C 177.769 177.769 177.228 0.541 RESID 522 (C): CA 61.379 61.379 61.120 0.259 RESID 522 (C): CB 32.851 32.851 26.525 6.326 RESID 522 (C): H 8.218 8.218 8.428 -0.210 RESID 523 (H): N 117.000 117.000 121.831 -4.831 RESID 523 (H): HA 3.796 3.796 4.125 -0.329 RESID 523 (H): C 177.832 177.832 177.118 0.714 RESID 523 (H): CA 59.058 59.058 60.549 -1.491 RESID 523 (H): CB 28.841 28.841 29.721 -0.880 RESID 523 (H): H 7.333 7.333 8.179 -0.846 RESID 524 (L): N 117.403 117.403 117.821 -0.418 RESID 524 (L): HA 3.792 3.792 3.673 0.119 RESID 524 (L): C 180.184 180.184 178.669 1.515 RESID 524 (L): CA 58.223 58.223 57.987 0.235 RESID 524 (L): CB 41.482 41.482 41.346 0.136 RESID 524 (L): H 8.582 8.582 8.545 0.037 RESID 525 (N): N 118.149 118.149 115.133 3.016 RESID 525 (N): HA 4.534 4.534 4.543 -0.009 RESID 525 (N): C 177.023 177.023 176.301 0.722 RESID 525 (N): CA 55.784 55.784 55.253 0.531 RESID 525 (N): CB 38.017 38.017 38.102 -0.085 RESID 525 (N): H 9.226 9.226 7.840 1.386 RESID 526 (Q): N 115.619 115.619 118.949 -3.330 RESID 526 (Q): HA 4.358 4.358 4.206 0.152 RESID 526 (Q): C 175.801 175.801 176.977 -1.176 RESID 526 (Q): CA 57.008 57.008 58.206 -1.198 RESID 526 (Q): CB 28.586 28.586 29.371 -0.785 RESID 526 (Q): H 7.290 7.290 7.609 -0.319 RESID 527 (L): N 115.651 115.651 119.068 -3.417 RESID 527 (L): HA 4.130 4.130 4.204 -0.074 RESID 527 (L): C 178.587 178.587 178.200 0.387 RESID 527 (L): CA 55.568 55.568 55.733 -0.165 RESID 527 (L): CB 42.148 42.148 41.709 0.439 RESID 527 (L): H 6.944 6.944 7.865 -0.921 RESID 528 (R): N 121.110 121.110 120.890 0.220 RESID 528 (R): HA 4.310 4.310 4.067 0.243 RESID 528 (R): CA 61.278 61.278 61.953 -0.675 RESID 528 (R): CB 28.800 28.800 27.894 0.906 RESID 528 (R): H 8.246 8.246 7.866 0.380 RESID 529 (P): HA 4.432 4.432 4.249 0.183 RESID 529 (P): C 177.119 177.119 177.161 -0.042 RESID 529 (P): CA 65.500 65.500 65.455 0.045 RESID 529 (P): CB 31.079 31.079 30.968 0.111 RESID 530 (L): N 113.140 113.140 115.793 -2.653 RESID 530 (L): HA 4.186 4.186 4.452 -0.266 RESID 530 (L): C 176.839 176.839 176.880 -0.041 RESID 530 (L): CA 54.360 54.360 54.619 -0.259 RESID 530 (L): CB 42.962 42.962 42.098 0.864 RESID 530 (L): H 6.908 6.908 7.612 -0.704 RESID 531 (K): N 114.250 114.250 116.532 -2.282 RESID 531 (K): HA 3.881 3.881 3.960 -0.079 RESID 531 (K): C 173.063 173.063 175.272 -2.209 RESID 531 (K): CA 57.573 57.573 56.884 0.689 RESID 531 (K): CB 28.802 28.802 30.420 -1.618 RESID 531 (K): H 8.120 8.120 7.935 0.185 RESID 532 (V): N 115.759 115.759 119.120 -3.361 RESID 532 (V): HA 3.000 3.000 3.782 -0.782 RESID 532 (V): C 174.337 174.337 176.220 -1.883 RESID 532 (V): CA 64.525 64.525 63.782 0.743 RESID 532 (V): CB 32.785 32.785 31.254 1.531 RESID 532 (V): H 6.477 6.477 7.570 -1.093 RESID 533 (R): N 123.594 123.594 128.706 -5.112 RESID 533 (R): HA 4.457 4.457 4.673 -0.216 RESID 533 (R): C 173.662 173.662 174.609 -0.947 RESID 533 (R): CA 53.844 53.844 55.084 -1.240 RESID 533 (R): CB 31.242 31.242 30.375 0.867 RESID 533 (R): H 8.917 8.917 8.397 0.520 RESID 534 (A): N 123.107 123.107 122.588 0.519 RESID 534 (A): HA 4.663 4.663 5.143 -0.480 RESID 534 (A): C 176.608 176.608 174.946 1.662 RESID 534 (A): CA 51.456 51.456 51.880 -0.424 RESID 534 (A): CB 25.134 25.134 20.907 4.227 RESID 534 (A): H 8.338 8.338 7.752 0.586 RESID 535 (N): N 117.841 117.841 117.105 0.736 RESID 535 (N): HA 6.000 6.000 4.941 1.059 RESID 535 (N): C 170.841 170.841 173.126 -2.285 RESID 535 (N): CA 52.258 52.258 53.751 -1.493 RESID 535 (N): CB 42.060 42.060 40.479 1.581 RESID 535 (N): H 9.052 9.052 8.663 0.389 RESID 536 (L): N 123.199 123.199 127.689 -4.490 RESID 536 (L): HA 4.667 4.667 4.720 -0.053 RESID 536 (L): C 173.345 173.345 173.676 -0.331 RESID 536 (L): CA 54.258 54.258 53.389 0.869 RESID 536 (L): CB 43.282 43.282 44.856 -1.575 RESID 536 (L): H 8.163 8.163 7.522 0.641 RESID 537 (V): N 128.390 128.390 122.613 5.777 RESID 537 (V): HA 4.428 4.428 4.500 -0.072 RESID 537 (V): C 174.411 174.411 174.001 0.410 RESID 537 (V): CA 62.112 62.112 59.927 2.185 RESID 537 (V): CB 34.747 34.747 33.146 1.601 RESID 537 (V): H 8.881 8.881 7.726 1.155 RESID 538 (V): N 118.758 118.758 125.202 -6.444 RESID 538 (V): HA 5.360 5.360 4.475 0.885 RESID 538 (V): CA 56.783 56.783 58.487 -1.704 RESID 538 (V): CB 33.069 33.069 34.103 -1.034 RESID 538 (V): H 8.456 8.456 8.503 -0.047 RESID 539 (P): HA 4.832 4.832 4.652 0.180 RESID 539 (P): C 175.835 175.835 175.789 0.046 RESID 539 (P): CA 62.909 62.909 62.974 -0.064 RESID 539 (P): CB 34.483 34.483 32.138 2.345 RESID 540 (M): N 116.774 116.774 123.981 -7.207 RESID 540 (M): HA 4.372 4.372 4.871 -0.499 RESID 540 (M): C 173.982 173.982 174.886 -0.904 RESID 540 (M): CA 55.763 55.763 53.705 2.058 RESID 540 (M): CB 35.394 35.394 34.351 1.043 RESID 540 (M): H 8.212 8.212 8.196 0.016 RESID 541 (V): N 127.382 127.382 125.342 2.040 RESID 541 (V): HA 4.851 4.851 4.867 -0.016 RESID 541 (V): C 174.789 174.789 174.876 -0.087 RESID 541 (V): CA 61.847 61.847 61.547 0.300 RESID 541 (V): CB 33.092 33.092 33.313 -0.221 RESID 541 (V): H 8.342 8.342 8.768 -0.426 RESID 542 (I): N 126.100 126.100 127.382 -1.282 RESID 542 (I): HA 4.225 4.225 4.343 -0.118 RESID 542 (I): C 176.127 176.127 175.912 0.215 RESID 542 (I): CA 60.535 60.535 59.968 0.567 RESID 542 (I): CB 41.569 41.569 40.917 0.652 RESID 542 (I): H 8.687 8.687 9.223 -0.536 RESID 543 (D): N 132.060 132.060 128.541 3.519 RESID 543 (D): HA 4.203 4.203 4.188 0.015 RESID 543 (D): C 175.231 175.231 175.054 0.177 RESID 543 (D): CA 55.725 55.725 55.531 0.194 RESID 543 (D): CB 39.705 39.705 39.687 0.018 RESID 543 (D): H 10.386 10.386 8.982 1.404 RESID 544 (D): N 111.355 111.355 110.783 0.572 RESID 544 (D): HA 4.109 4.109 4.224 -0.115 RESID 544 (D): C 174.479 174.479 174.572 -0.093 RESID 544 (D): CA 55.744 55.744 55.422 0.322 RESID 544 (D): CB 41.048 41.048 39.278 1.770 RESID 544 (D): H 8.812 8.812 8.676 0.136 RESID 545 (Q): N 117.226 117.226 116.919 0.307 RESID 545 (Q): HA 4.582 4.582 4.614 -0.032 RESID 545 (Q): C 174.762 174.762 174.741 0.021 RESID 545 (Q): CA 53.703 53.703 54.240 -0.537 RESID 545 (Q): CB 31.687 31.687 32.534 -0.847 RESID 545 (Q): H 7.884 7.884 8.384 -0.500 RESID 546 (L): N 123.783 123.783 127.179 -3.396 RESID 546 (L): HA 4.590 4.590 4.623 -0.033 RESID 546 (L): C 174.041 174.041 176.534 -2.493 RESID 546 (L): CA 55.029 55.029 55.510 -0.480 RESID 546 (L): CB 42.361 42.361 41.530 0.831 RESID 546 (L): H 9.175 9.175 8.848 0.327 RESID 547 (F): N 132.161 132.161 126.095 6.066 RESID 547 (F): HA 4.564 4.564 4.810 -0.246 RESID 547 (F): C 176.063 176.063 174.720 1.343 RESID 547 (F): CA 59.445 59.445 57.891 1.554 RESID 547 (F): CB 41.069 41.069 40.822 0.247 RESID 547 (F): H 8.925 8.925 8.125 0.800 RESID 548 (G): N 103.713 103.713 104.744 -1.031 RESID 548 (G): C 169.176 169.176 171.146 -1.970 RESID 548 (G): CA 45.906 45.906 44.498 1.408 RESID 548 (G): H 8.025 8.025 7.429 0.596 RESID 549 (L): N 117.457 117.457 119.132 -1.675 RESID 549 (L): HA 4.872 4.872 4.865 0.007 RESID 549 (L): C 174.008 174.008 173.552 0.456 RESID 549 (L): CA 52.697 52.697 54.868 -2.171 RESID 549 (L): CB 44.641 44.641 46.599 -1.958 RESID 549 (L): H 8.738 8.738 7.444 1.294 RESID 550 (L): N 127.533 127.533 126.820 0.713 RESID 550 (L): HA 4.920 4.920 4.585 0.335 RESID 550 (L): C 175.162 175.162 174.401 0.761 RESID 550 (L): CA 53.922 53.922 53.575 0.347 RESID 550 (L): CB 42.857 42.857 44.131 -1.274 RESID 550 (L): H 9.078 9.078 7.941 1.137 RESID 551 (I): N 123.427 123.427 126.481 -3.054 RESID 551 (I): HA 5.332 5.332 4.975 0.357 RESID 551 (I): C 174.056 174.056 173.795 0.261 RESID 551 (I): CA 59.702 59.702 58.984 0.717 RESID 551 (I): CB 41.568 41.568 40.948 0.620 RESID 551 (I): H 8.382 8.382 7.848 0.534 RESID 552 (A): N 129.153 129.153 128.454 0.699 RESID 552 (A): HA 5.130 5.130 4.305 0.825 RESID 552 (A): C 176.892 176.892 174.770 2.122 RESID 552 (A): CA 49.481 49.481 50.052 -0.571 RESID 552 (A): CB 22.936 22.936 21.064 1.872 RESID 552 (A): H 9.245 9.245 7.612 1.633 RESID 553 (H): N 117.481 117.481 119.867 -2.386 RESID 553 (H): HA 5.879 5.879 4.719 1.160 RESID 553 (H): C 175.709 175.709 173.942 1.767 RESID 553 (H): CA 52.575 52.575 54.833 -2.258 RESID 553 (H): CB 36.391 36.391 34.023 2.368 RESID 553 (H): H 9.584 9.584 8.407 1.177 RESID 554 (Q): N 125.534 125.534 122.913 2.621 RESID 554 (Q): HA 4.604 4.604 4.434 0.170 RESID 554 (Q): C 174.647 174.647 175.253 -0.606 RESID 554 (Q): CA 55.753 55.753 55.493 0.260 RESID 554 (Q): CB 30.350 30.350 29.363 0.987 RESID 554 (Q): H 9.240 9.240 8.887 0.353 RESID 555 (A): N 135.281 135.281 128.783 6.498 RESID 555 (A): HA 4.543 4.543 4.206 0.337 RESID 555 (A): C 177.707 177.707 177.183 0.524 RESID 555 (A): CA 53.062 53.062 53.136 -0.074 RESID 555 (A): CB 19.238 19.238 18.052 1.186 RESID 555 (A): H 11.446 11.446 8.552 2.894 RESID 556 (S): N 110.784 110.784 113.131 -2.347 RESID 556 (S): HA 4.190 4.190 4.558 -0.368 RESID 556 (S): C 174.538 174.538 175.000 -0.462 RESID 556 (S): CA 60.691 60.691 59.711 0.980 RESID 556 (S): CB 63.729 63.729 64.677 -0.948 RESID 556 (S): H 8.106 8.106 7.876 0.230 RESID 557 (E): N 118.812 118.812 120.748 -1.936 RESID 557 (E): CA 53.779 53.779 53.724 0.055 RESID 557 (E): CB 30.585 30.585 32.453 -1.868 RESID 557 (E): H 7.380 7.380 7.628 -0.248 RESID 558 (P): HA 4.290 4.290 4.586 -0.296 RESID 558 (P): C 175.238 175.238 176.079 -0.841 RESID 558 (P): CA 62.733 62.733 63.293 -0.560 RESID 558 (P): CB 32.892 32.892 32.217 0.675 RESID 559 (R): N 121.705 121.705 119.576 2.129 RESID 559 (R): HA 3.949 3.949 4.507 -0.558 RESID 559 (R): C 171.339 171.339 173.659 -2.320 RESID 559 (R): CA 55.522 55.522 55.105 0.417 RESID 559 (R): CB 33.266 33.266 33.225 0.041 RESID 559 (R): H 8.106 8.106 8.429 -0.323 RESID 560 (Q): N 125.611 125.611 123.951 1.660 RESID 560 (Q): HA 4.386 4.386 3.871 0.515 RESID 560 (Q): C 175.691 175.691 174.934 0.757 RESID 560 (Q): CA 53.655 53.655 54.401 -0.746 RESID 560 (Q): CB 27.650 27.650 29.100 -1.450 RESID 560 (Q): H 8.295 8.295 8.436 -0.141 RESID 561 (W): N 132.619 132.619 125.827 6.792 RESID 561 (W): HA 4.449 4.449 4.857 -0.408 RESID 561 (W): C 176.089 176.089 176.174 -0.085 RESID 561 (W): CA 56.370 56.370 55.728 0.641 RESID 561 (W): CB 28.641 28.641 29.586 -0.945 RESID 561 (W): H 7.899 7.899 6.990 0.909 RESID 562 (Q): N 124.398 124.398 123.743 0.655 RESID 562 (Q): HA 4.465 4.465 4.255 0.210 RESID 562 (Q): C 177.060 177.060 177.143 -0.083 RESID 562 (Q): CA 54.712 54.712 55.692 -0.980 RESID 562 (Q): CB 30.536 30.536 29.803 0.733 RESID 562 (Q): H 9.714 9.714 8.582 1.132 RESID 563 (E): N 124.299 124.299 121.403 2.896 RESID 563 (E): HA 3.913 3.913 4.042 -0.129 RESID 563 (E): C 178.669 178.669 178.312 0.357 RESID 563 (E): CA 61.261 61.261 59.475 1.786 RESID 563 (E): CB 29.246 29.246 29.115 0.131 RESID 563 (E): H 9.197 9.197 9.005 0.192 RESID 564 (I): N 115.325 115.325 119.050 -3.725 RESID 564 (I): HA 4.217 4.217 4.169 0.048 RESID 564 (I): C 177.495 177.495 178.005 -0.510 RESID 564 (I): CA 63.396 63.396 62.888 0.508 RESID 564 (I): CB 37.815 37.815 36.603 1.212 RESID 564 (I): H 8.482 8.482 8.257 0.225 RESID 565 (E): N 121.151 121.151 119.857 1.294 RESID 565 (E): HA 4.014 4.014 4.072 -0.058 RESID 565 (E): C 178.136 178.136 179.722 -1.586 RESID 565 (E): CA 58.734 58.734 59.501 -0.767 RESID 565 (E): CB 29.617 29.617 29.095 0.522 RESID 565 (E): H 6.700 6.700 7.642 -0.942 RESID 566 (I): N 119.835 119.835 120.579 -0.744 RESID 566 (I): HA 3.450 3.450 3.993 -0.543 RESID 566 (I): C 178.664 178.664 177.874 0.790 RESID 566 (I): CA 66.463 66.463 65.257 1.206 RESID 566 (I): CB 38.360 38.360 37.742 0.618 RESID 566 (I): H 8.122 8.122 7.658 0.464 RESID 567 (D): N 120.402 120.402 120.835 -0.433 RESID 567 (D): HA 4.372 4.372 4.304 0.068 RESID 567 (D): C 179.395 179.395 179.033 0.362 RESID 567 (D): CA 57.846 57.846 57.766 0.080 RESID 567 (D): CB 40.610 40.610 40.035 0.575 RESID 567 (D): H 8.503 8.503 8.064 0.439 RESID 568 (Q): N 118.044 118.044 118.971 -0.927 RESID 568 (Q): HA 4.147 4.147 3.989 0.158 RESID 568 (Q): C 179.163 179.163 178.484 0.679 RESID 568 (Q): CA 59.243 59.243 58.665 0.578 RESID 568 (Q): CB 29.668 29.668 28.614 1.054 RESID 568 (Q): H 8.273 8.273 7.814 0.459 RESID 569 (F): N 124.363 124.363 119.962 4.401 RESID 569 (F): HA 4.303 4.303 4.103 0.200 RESID 569 (F): C 177.052 177.052 177.882 -0.830 RESID 569 (F): CA 61.230 61.230 61.794 -0.564 RESID 569 (F): CB 40.614 40.614 38.442 2.172 RESID 569 (F): H 8.962 8.962 7.716 1.246 RESID 570 (S): N 113.474 113.474 115.470 -1.996 RESID 570 (S): HA 4.353 4.353 4.115 0.238 RESID 570 (S): C 177.332 177.332 177.135 0.197 RESID 570 (S): CA 61.727 61.727 62.450 -0.723 RESID 570 (S): CB 62.752 62.752 62.775 -0.023 RESID 570 (S): H 8.880 8.880 8.383 0.497 RESID 571 (E): N 122.935 122.935 121.873 1.062 RESID 571 (E): HA 4.151 4.151 4.011 0.140 RESID 571 (E): C 178.900 178.900 179.336 -0.436 RESID 571 (E): CA 59.404 59.404 59.268 0.136 RESID 571 (E): CB 29.340 29.340 29.655 -0.315 RESID 571 (E): H 8.251 8.251 7.674 0.577 RESID 572 (L): N 123.239 123.239 121.145 2.094 RESID 572 (L): HA 4.040 4.040 4.044 -0.004 RESID 572 (L): C 178.222 178.222 178.601 -0.379 RESID 572 (L): CA 58.316 58.316 58.072 0.244 RESID 572 (L): CB 41.446 41.446 41.901 -0.455 RESID 572 (L): H 7.811 7.811 8.417 -0.606 RESID 573 (A): N 120.107 120.107 120.122 -0.015 RESID 573 (A): HA 3.704 3.704 4.088 -0.384 RESID 573 (A): C 180.552 180.552 180.000 0.552 RESID 573 (A): CA 55.596 55.596 55.136 0.460 RESID 573 (A): CB 19.404 19.404 18.327 1.077 RESID 573 (A): H 7.636 7.636 8.729 -1.093 RESID 574 (S): N 116.333 116.333 114.870 1.463 RESID 574 (S): HA 4.415 4.415 4.184 0.231 RESID 574 (S): C 177.418 177.418 176.523 0.895 RESID 574 (S): CA 61.750 61.750 61.497 0.253 RESID 574 (S): CB 62.688 62.688 63.191 -0.503 RESID 574 (S): H 8.675 8.675 8.665 0.010 RESID 575 (T): N 120.659 120.659 117.841 2.818 RESID 575 (T): HA 4.001 4.001 3.966 0.035 RESID 575 (T): C 177.033 177.033 176.438 0.595 RESID 575 (T): CA 66.835 66.835 66.951 -0.116 RESID 575 (T): CB 68.384 68.384 68.255 0.129 RESID 575 (T): H 8.870 8.870 7.916 0.954 RESID 576 (G): N 108.168 108.168 108.567 -0.399 RESID 576 (G): C 174.221 174.221 175.446 -1.225 RESID 576 (G): CA 47.808 47.808 46.898 0.910 RESID 576 (G): H 8.687 8.687 7.743 0.944 RESID 577 (S): N 118.111 118.111 116.839 1.272 RESID 577 (S): HA 3.889 3.889 3.752 0.137 RESID 577 (S): C 174.830 174.830 176.492 -1.662 RESID 577 (S): CA 63.606 63.606 61.182 2.424 RESID 577 (S): CB 62.564 62.564 62.952 -0.388 RESID 577 (S): H 8.314 8.314 7.512 0.802 RESID 578 (L): N 122.532 122.532 120.727 1.805 RESID 578 (L): HA 3.785 3.785 3.972 -0.187 RESID 578 (L): C 179.351 179.351 178.708 0.643 RESID 578 (L): CA 58.109 58.109 57.350 0.759 RESID 578 (L): CB 41.837 41.837 41.478 0.359 RESID 578 (L): H 7.841 7.841 7.498 0.343 RESID 579 (V): N 122.455 122.455 118.991 3.464 RESID 579 (V): CA 59.949 59.949 66.078 -6.129 RESID 579 (V): CB 31.167 31.167 31.542 -0.375 RESID 579 (V): H 8.789 8.789 7.410 1.379 RESID 582 (R): HA 3.694 3.694 4.247 -0.553 RESID 582 (R): C 170.822 170.822 178.997 -8.175 RESID 582 (R): CA 58.211 58.211 59.156 -0.945 RESID 582 (R): CB 30.031 30.031 30.208 -0.177 RESID 583 (L): N 118.579 118.579 119.409 -0.830 RESID 583 (L): CA 58.995 58.995 57.466 1.529 RESID 583 (L): CB 42.668 42.668 42.014 0.654 RESID 583 (L): H 7.100 7.100 7.475 -0.375 RESID 585 (F): C 176.850 176.850 174.578 2.272 RESID 585 (F): CA 54.882 54.882 56.474 -1.592 RESID 585 (F): CB 41.019 41.019 42.517 -1.498 RESID 586 (L): N 122.944 122.944 115.963 6.981 RESID 586 (L): CA 55.891 55.891 54.841 1.050 RESID 586 (L): CB 42.021 42.021 40.180 1.841 RESID 586 (L): H 8.147 8.147 8.553 -0.406 RESID 587 (E): HA 4.213 4.213 4.204 0.009 RESID 587 (E): C 176.917 176.917 177.168 -0.251 RESID 587 (E): CA 57.437 57.437 58.503 -1.066 RESID 587 (E): CB 30.047 30.047 29.699 0.348 RESID 588 (Q): N 120.604 120.604 118.363 2.241 RESID 588 (Q): CA 57.300 57.300 56.299 1.001 RESID 588 (Q): CB 30.196 30.196 28.544 1.652 RESID 588 (Q): H 8.402 8.402 8.045 0.357 RESID 589 (T): HA 4.167 4.167 4.608 -0.441 RESID 589 (T): C 174.851 174.851 175.070 -0.219 RESID 589 (T): CA 62.959 62.959 61.733 1.226 RESID 589 (T): CB 69.693 69.693 69.338 0.355 RESID 590 (I): N 123.158 123.158 120.258 2.900 RESID 590 (I): CA 61.524 61.524 60.910 0.614 RESID 590 (I): CB 38.402 38.402 35.832 2.570 RESID 590 (I): H 8.028 8.028 8.033 -0.005 RESID 591 (A): HA 4.180 4.180 4.189 -0.009 RESID 591 (A): C 178.457 178.457 178.775 -0.318 RESID 591 (A): CA 53.569 53.569 53.686 -0.117 RESID 591 (A): CB 18.733 18.733 18.709 0.024 RESID 592 (S): N 113.507 113.507 114.418 -0.911 RESID 592 (S): HA 4.290 4.290 4.261 0.029 RESID 592 (S): C 174.913 174.913 175.096 -0.183 RESID 592 (S): CA 58.992 58.992 59.779 -0.787 RESID 592 (S): CB 63.550 63.550 63.434 0.115 RESID 592 (S): H 7.946 7.946 8.203 -0.257 N HA C CA CB H RESID 431 (A): -4.744 -0.099 0.404 0.649 -0.098 0.217 RESID 432 (V): -0.714 -0.108 -0.203 0.210 1.041 -0.155 RESID 433 (Q): -1.027 ----- ----- -0.317 -0.105 0.069 RESID 435 (S): ----- -0.222 3.509 -0.227 0.136 ----- RESID 436 (E): -0.872 0.135 -0.789 -1.643 0.323 0.140 RESID 437 (L): 0.346 ----- ----- 0.613 0.968 -0.289 RESID 440 (R): ----- -0.578 -1.721 1.555 0.226 ----- RESID 441 (Q): -0.855 -0.666 0.264 -0.087 -1.058 -0.527 RESID 442 (A): -2.348 0.011 2.117 -0.059 0.566 0.175 RESID 443 (I): 4.915 -0.100 -0.096 1.623 0.305 0.404 RESID 444 (F): 0.370 0.090 0.233 -2.451 0.157 0.805 RESID 445 (E): -4.643 0.331 1.119 -1.527 -0.287 0.246 RESID 446 (T): 3.074 0.057 -0.999 0.681 0.100 0.352 RESID 447 (L): 0.099 -0.128 0.054 1.022 1.499 1.203 RESID 448 (V): -10.470 0.305 -0.485 -1.844 -1.568 -0.482 RESID 449 (A): 1.626 0.289 1.669 -0.493 0.237 -1.309 RESID 450 (K): 0.226 0.005 0.471 -0.299 -0.665 0.407 RESID 451 (G): 0.061 ----- -2.519 0.710 ----- 0.139 RESID 452 (R): 2.233 -0.144 0.937 1.543 0.507 0.230 RESID 453 (E): 0.251 -0.050 0.192 0.325 0.404 0.241 RESID 454 (L): 0.980 0.105 -0.352 0.460 0.628 -0.033 RESID 455 (L): -1.895 0.044 0.481 0.255 1.618 0.007 RESID 456 (A): 4.175 0.071 0.501 0.530 0.387 1.367 RESID 457 (C): -7.468 1.016 -2.265 -3.150 -0.470 -0.866 RESID 458 (D): -5.417 0.202 -0.301 1.538 1.314 -1.258 RESID 459 (R): -0.850 0.446 0.918 0.743 1.612 0.626 RESID 460 (V): 7.046 0.685 1.568 0.786 0.370 0.788 RESID 461 (I): -6.798 0.854 -0.048 -1.311 1.370 0.822 RESID 462 (V): -5.192 -0.153 -1.032 1.704 -0.982 -0.720 RESID 463 (Y): 9.053 -0.423 -0.956 -0.057 -0.448 1.458 RESID 464 (A): 4.069 -0.167 0.816 0.376 2.131 0.375 RESID 465 (F): -1.265 0.195 1.045 -2.372 1.301 -0.980 RESID 466 (D): -2.266 -0.158 1.512 -1.165 -1.679 -0.295 RESID 467 (D): -3.979 -0.650 -0.053 -0.080 -0.643 -0.661 RESID 468 (N): -0.508 0.049 -0.760 -0.453 1.705 -0.222 RESID 469 (Y): -2.094 -0.918 0.999 2.528 -1.639 0.052 RESID 470 (V): 4.699 -0.250 ----- 2.876 -2.694 1.066 RESID 471 (G): ----- ----- -2.045 -0.402 ----- ----- RESID 472 (T): 2.709 0.358 0.550 -0.837 0.268 0.242 RESID 473 (V): -2.608 0.432 -0.188 -1.343 -0.824 -0.486 RESID 474 (V): -4.819 0.172 0.790 0.982 -0.366 -0.152 RESID 475 (A): -3.795 -0.169 -0.219 0.421 2.101 0.269 RESID 476 (E): -0.846 0.495 -1.203 -0.341 3.118 -0.077 RESID 477 (S): -0.026 -0.032 0.999 -0.422 -0.812 0.476 RESID 478 (V): 6.791 0.564 -2.449 -1.090 0.482 0.771 RESID 479 (A): 0.460 -0.032 -0.583 -0.189 0.247 0.127 RESID 480 (E): -0.025 -0.020 0.175 0.421 0.372 -0.033 RESID 481 (G): -0.208 ----- 0.268 0.504 ----- 0.050 RESID 482 (W): -2.451 0.274 ----- -0.579 -0.180 -0.172 RESID 483 (P): ----- -0.167 0.141 0.659 0.679 ----- RESID 484 (Q): -1.093 0.517 1.358 0.259 -1.320 0.179 RESID 485 (A): 7.693 -0.346 -0.060 -0.771 -0.117 2.292 RESID 486 (R): 0.712 -0.744 0.449 2.642 2.438 0.079 RESID 487 (D): 3.843 0.045 0.556 1.360 0.145 -0.048 RESID 488 (Q): 1.897 -0.434 0.316 2.671 -2.604 0.470 RESID 489 (V): 5.719 0.035 2.557 1.629 -0.574 0.012 RESID 490 (I): 1.843 0.272 -0.042 -0.131 2.758 0.650 RESID 491 (E): 2.772 0.110 -0.560 0.266 -1.821 0.630 RESID 492 (D): 6.206 0.187 ----- -1.587 1.108 1.071 RESID 493 (P): ----- -0.014 0.180 0.552 3.299 ----- RESID 494 (C): -1.236 -0.357 0.217 -1.669 4.377 0.704 RESID 495 (F): -2.753 -0.266 -1.144 3.223 -0.690 -1.472 RESID 496 (R): -0.515 0.267 1.691 0.485 1.538 2.891 RESID 497 (E): -2.692 -0.324 0.863 1.040 -0.045 -0.012 RESID 498 (H): -5.164 0.038 ----- -1.675 0.442 0.487 RESID 499 (W): ----- 0.888 -1.388 -2.841 5.343 ----- RESID 500 (V): -0.022 0.103 -0.037 0.625 -0.620 0.404 RESID 501 (E): -1.247 0.258 -0.480 -0.591 -0.405 -0.095 RESID 502 (A): -0.933 0.018 1.638 0.127 0.307 0.143 RESID 503 (Y): -0.651 -0.051 -0.394 3.961 1.099 -0.052 RESID 504 (R): 4.169 -0.186 -0.062 1.264 1.368 0.841 RESID 505 (Q): -2.152 -0.036 -0.410 0.134 -0.116 0.061 RESID 506 (G): -0.832 ----- 0.064 0.946 ----- -0.442 RESID 507 (R): 3.584 -0.761 -4.531 2.867 -1.615 0.124 RESID 508 (I): 4.293 0.289 2.030 0.248 0.284 -0.857 RESID 509 (Q): 3.437 0.348 -0.086 -0.467 0.112 0.194 RESID 510 (A): 3.487 -0.913 -1.197 0.246 0.025 0.341 RESID 511 (T): -0.061 -0.126 0.244 0.413 -1.225 0.303 RESID 512 (T): 7.192 0.681 -1.515 -2.446 0.333 0.450 RESID 513 (D): -5.978 0.021 1.948 0.030 1.522 -0.710 RESID 514 (I): 1.114 -0.330 -0.634 -0.321 0.756 0.551 RESID 515 (F): -1.423 0.089 -0.024 -1.556 -1.036 0.108 RESID 516 (K): 3.901 0.302 -0.635 -1.384 -0.385 -0.694 RESID 517 (A): -0.132 0.040 0.324 -0.099 0.895 0.224 RESID 518 (G): -2.035 ----- 0.189 1.733 ----- 0.006 RESID 519 (L): 0.254 0.151 -0.286 -0.610 3.550 -0.018 RESID 520 (T): -8.482 0.164 ----- -1.881 1.562 -1.744 RESID 521 (E): -1.172 -0.187 -2.064 -0.414 0.776 -1.451 RESID 522 (C): 3.948 -0.267 0.541 0.259 6.326 -0.210 RESID 523 (H): -4.831 -0.329 0.714 -1.491 -0.880 -0.846 RESID 524 (L): -0.418 0.119 1.515 0.235 0.136 0.037 RESID 525 (N): 3.016 -0.009 0.722 0.531 -0.085 1.386 RESID 526 (Q): -3.330 0.152 -1.176 -1.198 -0.785 -0.319 RESID 527 (L): -3.417 -0.074 0.387 -0.165 0.439 -0.921 RESID 528 (R): 0.220 0.243 ----- -0.675 0.906 0.380 RESID 529 (P): ----- 0.183 -0.042 0.045 0.111 ----- RESID 530 (L): -2.653 -0.266 -0.041 -0.259 0.864 -0.704 RESID 531 (K): -2.282 -0.079 -2.209 0.689 -1.618 0.185 RESID 532 (V): -3.361 -0.782 -1.883 0.743 1.531 -1.093 RESID 533 (R): -5.112 -0.216 -0.947 -1.240 0.867 0.520 RESID 534 (A): 0.519 -0.480 1.662 -0.424 4.227 0.586 RESID 535 (N): 0.736 1.059 -2.285 -1.493 1.581 0.389 RESID 536 (L): -4.490 -0.053 -0.331 0.869 -1.575 0.641 RESID 537 (V): 5.777 -0.072 0.410 2.185 1.601 1.155 RESID 538 (V): -6.444 0.885 ----- -1.704 -1.034 -0.047 RESID 539 (P): ----- 0.180 0.046 -0.064 2.345 ----- RESID 540 (M): -7.207 -0.499 -0.904 2.058 1.043 0.016 RESID 541 (V): 2.040 -0.016 -0.087 0.300 -0.221 -0.426 RESID 542 (I): -1.282 -0.118 0.215 0.567 0.652 -0.536 RESID 543 (D): 3.519 0.015 0.177 0.194 0.018 1.404 RESID 544 (D): 0.572 -0.115 -0.093 0.322 1.770 0.136 RESID 545 (Q): 0.307 -0.032 0.021 -0.537 -0.847 -0.500 RESID 546 (L): -3.396 -0.033 -2.493 -0.480 0.831 0.327 RESID 547 (F): 6.066 -0.246 1.343 1.554 0.247 0.800 RESID 548 (G): -1.031 ----- -1.970 1.408 ----- 0.596 RESID 549 (L): -1.675 0.007 0.456 -2.171 -1.958 1.294 RESID 550 (L): 0.713 0.335 0.761 0.347 -1.274 1.137 RESID 551 (I): -3.054 0.357 0.261 0.717 0.620 0.534 RESID 552 (A): 0.699 0.825 2.122 -0.571 1.872 1.633 RESID 553 (H): -2.386 1.160 1.767 -2.258 2.368 1.177 RESID 554 (Q): 2.621 0.170 -0.606 0.260 0.987 0.353 RESID 555 (A): 6.498 0.337 0.524 -0.074 1.186 2.894 RESID 556 (S): -2.347 -0.368 -0.462 0.980 -0.948 0.230 RESID 557 (E): -1.936 ----- ----- 0.055 -1.868 -0.248 RESID 558 (P): ----- -0.296 -0.841 -0.560 0.675 ----- RESID 559 (R): 2.129 -0.558 -2.320 0.417 0.041 -0.323 RESID 560 (Q): 1.660 0.515 0.757 -0.746 -1.450 -0.141 RESID 561 (W): 6.792 -0.408 -0.085 0.641 -0.945 0.909 RESID 562 (Q): 0.655 0.210 -0.083 -0.980 0.733 1.132 RESID 563 (E): 2.896 -0.129 0.357 1.786 0.131 0.192 RESID 564 (I): -3.725 0.048 -0.510 0.508 1.212 0.225 RESID 565 (E): 1.294 -0.058 -1.586 -0.767 0.522 -0.942 RESID 566 (I): -0.744 -0.543 0.790 1.206 0.618 0.464 RESID 567 (D): -0.433 0.068 0.362 0.080 0.575 0.439 RESID 568 (Q): -0.927 0.158 0.679 0.578 1.054 0.459 RESID 569 (F): 4.401 0.200 -0.830 -0.564 2.172 1.246 RESID 570 (S): -1.996 0.238 0.197 -0.723 -0.023 0.497 RESID 571 (E): 1.062 0.140 -0.436 0.136 -0.315 0.577 RESID 572 (L): 2.094 -0.004 -0.379 0.244 -0.455 -0.606 RESID 573 (A): -0.015 -0.384 0.552 0.460 1.077 -1.093 RESID 574 (S): 1.463 0.231 0.895 0.253 -0.503 0.010 RESID 575 (T): 2.818 0.035 0.595 -0.116 0.129 0.954 RESID 576 (G): -0.399 ----- -1.225 0.910 ----- 0.944 RESID 577 (S): 1.272 0.137 -1.662 2.424 -0.388 0.802 RESID 578 (L): 1.805 -0.187 0.643 0.759 0.359 0.343 RESID 579 (V): 3.464 ----- ----- -6.129 -0.375 1.379 RESID 582 (R): ----- -0.553 -8.175 -0.945 -0.177 ----- RESID 583 (L): -0.830 ----- ----- 1.529 0.654 -0.375 RESID 585 (F): ----- ----- 2.272 -1.592 -1.498 ----- RESID 586 (L): 6.981 ----- ----- 1.050 1.841 -0.406 RESID 587 (E): ----- 0.009 -0.251 -1.066 0.348 ----- RESID 588 (Q): 2.241 ----- ----- 1.001 1.652 0.357 RESID 589 (T): ----- -0.441 -0.219 1.226 0.355 ----- RESID 590 (I): 2.900 ----- ----- 0.614 2.570 -0.005 RESID 591 (A): ----- -0.009 -0.318 -0.117 0.024 ----- RESID 592 (S): -0.911 0.029 -0.183 -0.787 0.115 -0.257 DATA CS_STAT_INFO N RMS: 3.607 ppm Count: 143 Average Difference: -0.145 +/- 3.617 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 152 Average Difference: -0.018 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.349 ppm Count: 141 Average Difference: 0.080 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 157 Average Difference: -0.055 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 150 Average Difference: -0.449 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.775 ppm Count: 143 Average Difference: -0.205 +/- 0.750 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 430 (A): N 132.375 132.375 122.017 10.358 RESID 430 (A): CA 51.092 51.092 52.200 -1.108 RESID 430 (A): CB 21.474 21.474 20.938 0.536 RESID 430 (A): H 8.772 8.772 8.926 -0.154 RESID 431 (A): N 117.710 117.710 124.940 -7.230 RESID 431 (A): HA 4.346 4.346 4.252 0.094 RESID 431 (A): C 177.537 177.537 178.121 -0.584 RESID 431 (A): CA 52.341 52.341 53.412 -1.071 RESID 431 (A): CB 19.209 19.209 19.129 0.080 RESID 431 (A): H 8.180 8.180 8.411 -0.231 RESID 432 (V): N 120.378 120.378 119.824 0.554 RESID 432 (V): HA 4.045 4.045 3.964 0.081 RESID 432 (V): C 175.692 175.692 174.697 0.995 RESID 432 (V): CA 62.172 62.172 63.172 -1.000 RESID 432 (V): CB 33.029 33.029 31.997 1.032 RESID 432 (V): H 8.191 8.191 7.805 0.386 RESID 433 (Q): N 124.398 124.398 126.602 -2.204 RESID 433 (Q): CA 54.855 54.855 53.782 1.073 RESID 433 (Q): CB 29.530 29.530 31.430 -1.900 RESID 433 (Q): H 8.525 8.525 8.383 0.142 RESID 435 (S): HA 4.074 4.074 4.185 -0.111 RESID 435 (S): C 178.865 178.865 175.128 3.737 RESID 435 (S): CA 60.402 60.402 60.279 0.123 RESID 435 (S): CB 62.858 62.858 62.849 0.009 RESID 436 (E): N 119.935 119.935 120.376 -0.441 RESID 436 (E): HA 4.309 4.309 4.505 -0.196 RESID 436 (E): C 176.654 176.654 174.586 2.068 RESID 436 (E): CA 56.095 56.095 55.322 0.774 RESID 436 (E): CB 30.278 30.278 30.081 0.197 RESID 436 (E): H 7.847 7.847 7.615 0.232 RESID 437 (L): N 120.616 120.616 119.455 1.161 RESID 437 (L): CA 55.492 55.492 54.575 0.917 RESID 437 (L): CB 43.512 43.512 42.786 0.726 RESID 437 (L): H 7.349 7.349 7.619 -0.270 RESID 440 (R): HA 3.274 3.274 3.886 -0.612 RESID 440 (R): C 175.983 175.983 177.774 -1.791 RESID 440 (R): CA 60.018 60.018 58.836 1.182 RESID 440 (R): CB 30.268 30.268 30.231 0.037 RESID 441 (Q): N 117.801 117.801 118.559 -0.758 RESID 441 (Q): HA 3.804 3.804 4.477 -0.673 RESID 441 (Q): C 178.030 178.030 177.746 0.284 RESID 441 (Q): CA 58.764 58.764 58.877 -0.113 RESID 441 (Q): CB 27.434 27.434 28.480 -1.046 RESID 441 (Q): H 8.079 8.079 8.651 -0.572 RESID 442 (A): N 120.194 120.194 123.130 -2.936 RESID 442 (A): HA 4.123 4.123 4.091 0.032 RESID 442 (A): C 181.577 181.577 179.520 2.057 RESID 442 (A): CA 54.940 54.940 55.187 -0.247 RESID 442 (A): CB 18.705 18.705 18.482 0.223 RESID 442 (A): H 7.914 7.914 7.556 0.358 RESID 443 (I): N 120.712 120.712 116.042 4.670 RESID 443 (I): HA 3.445 3.445 3.576 -0.131 RESID 443 (I): C 177.663 177.663 177.878 -0.215 RESID 443 (I): CA 65.907 65.907 64.309 1.598 RESID 443 (I): CB 37.169 37.169 36.871 0.298 RESID 443 (I): H 7.663 7.663 7.258 0.405 RESID 444 (F): N 119.033 119.033 119.091 -0.058 RESID 444 (F): HA 4.311 4.311 4.188 0.123 RESID 444 (F): C 178.273 178.273 177.928 0.345 RESID 444 (F): CA 58.956 58.956 61.397 -2.441 RESID 444 (F): CB 38.154 38.154 37.872 0.282 RESID 444 (F): H 8.077 8.077 7.386 0.691 RESID 445 (E): N 115.469 115.469 120.291 -4.822 RESID 445 (E): HA 4.399 4.399 4.023 0.376 RESID 445 (E): C 179.822 179.822 179.175 0.647 RESID 445 (E): CA 58.472 58.472 59.657 -1.185 RESID 445 (E): CB 28.797 28.797 28.878 -0.081 RESID 445 (E): H 8.746 8.746 8.272 0.474 RESID 446 (T): N 117.987 117.987 115.976 2.011 RESID 446 (T): HA 4.067 4.067 4.063 0.004 RESID 446 (T): C 175.802 175.802 176.711 -0.909 RESID 446 (T): CA 66.959 66.959 67.276 -0.317 RESID 446 (T): CB 68.289 68.289 68.506 -0.217 RESID 446 (T): H 8.139 8.139 7.708 0.431 RESID 447 (L): N 122.061 122.061 121.651 0.410 RESID 447 (L): HA 3.874 3.874 4.111 -0.237 RESID 447 (L): C 179.377 179.377 179.164 0.213 RESID 447 (L): CA 58.858 58.858 57.911 0.947 RESID 447 (L): CB 42.709 42.709 41.400 1.309 RESID 447 (L): H 8.608 8.608 7.471 1.137 RESID 448 (V): N 108.293 108.293 117.907 -9.614 RESID 448 (V): HA 3.973 3.973 3.751 0.222 RESID 448 (V): C 177.414 177.414 178.115 -0.701 RESID 448 (V): CA 64.624 64.624 64.695 -0.071 RESID 448 (V): CB 29.895 29.895 30.050 -0.155 RESID 448 (V): H 7.783 7.783 8.115 -0.332 RESID 449 (A): N 124.901 124.901 123.450 1.451 RESID 449 (A): HA 4.291 4.291 4.008 0.283 RESID 449 (A): C 181.177 181.177 179.706 1.471 RESID 449 (A): CA 55.144 55.144 55.539 -0.395 RESID 449 (A): CB 18.558 18.558 18.538 0.020 RESID 449 (A): H 7.477 7.477 8.821 -1.344 RESID 450 (K): N 118.438 118.438 118.444 -0.006 RESID 450 (K): HA 4.194 4.194 4.176 0.018 RESID 450 (K): C 180.027 180.027 179.582 0.445 RESID 450 (K): CA 58.274 58.274 58.753 -0.479 RESID 450 (K): CB 31.673 31.673 32.380 -0.707 RESID 450 (K): H 8.835 8.835 8.244 0.591 RESID 451 (G): N 108.035 108.035 107.753 0.282 RESID 451 (G): C 173.706 173.706 176.287 -2.581 RESID 451 (G): CA 47.992 47.992 47.319 0.673 RESID 451 (G): H 8.765 8.765 8.678 0.087 RESID 452 (R): N 122.460 122.460 120.317 2.143 RESID 452 (R): HA 4.080 4.080 4.277 -0.197 RESID 452 (R): C 178.863 178.863 178.389 0.474 RESID 452 (R): CA 60.572 60.572 58.712 1.860 RESID 452 (R): CB 30.407 30.407 29.887 0.520 RESID 452 (R): H 8.272 8.272 8.022 0.250 RESID 453 (E): N 119.784 119.784 120.504 -0.720 RESID 453 (E): HA 4.096 4.096 4.154 -0.058 RESID 453 (E): C 178.778 178.778 178.204 0.574 RESID 453 (E): CA 59.023 59.023 58.771 0.252 RESID 453 (E): CB 30.241 30.241 29.912 0.329 RESID 453 (E): H 7.894 7.894 7.778 0.116 RESID 454 (L): N 119.313 119.313 118.398 0.915 RESID 454 (L): HA 4.171 4.171 4.073 0.098 RESID 454 (L): C 178.457 178.457 178.984 -0.527 RESID 454 (L): CA 57.869 57.869 57.358 0.511 RESID 454 (L): CB 42.922 42.922 42.359 0.563 RESID 454 (L): H 8.328 8.328 8.402 -0.074 RESID 455 (L): N 113.192 113.192 115.341 -2.149 RESID 455 (L): HA 4.380 4.380 4.300 0.080 RESID 455 (L): C 176.795 176.795 176.333 0.462 RESID 455 (L): CA 54.643 54.643 54.430 0.213 RESID 455 (L): CB 43.897 43.897 42.162 1.735 RESID 455 (L): H 7.424 7.424 7.409 0.015 RESID 456 (A): N 124.175 124.175 119.713 4.462 RESID 456 (A): HA 4.244 4.244 4.171 0.073 RESID 456 (A): C 177.051 177.051 176.684 0.367 RESID 456 (A): CA 52.975 52.975 52.391 0.584 RESID 456 (A): CB 16.514 16.514 16.318 0.196 RESID 456 (A): H 8.573 8.573 7.208 1.365 RESID 457 (C): N 111.282 111.282 118.846 -7.564 RESID 457 (C): HA 5.592 5.592 4.532 1.060 RESID 457 (C): C 172.935 172.935 175.088 -2.153 RESID 457 (C): CA 54.876 54.876 59.108 -4.232 RESID 457 (C): CB 29.887 29.887 30.535 -0.648 RESID 457 (C): H 7.000 7.000 7.860 -0.860 RESID 458 (D): N 117.373 117.373 122.803 -5.430 RESID 458 (D): HA 4.834 4.834 4.593 0.241 RESID 458 (D): C 175.463 175.463 175.712 -0.249 RESID 458 (D): CA 57.972 57.972 56.562 1.410 RESID 458 (D): CB 42.753 42.753 41.335 1.418 RESID 458 (D): H 7.265 7.265 8.501 -1.236 RESID 459 (R): N 117.328 117.328 118.451 -1.123 RESID 459 (R): HA 5.511 5.511 4.764 0.747 RESID 459 (R): C 174.652 174.652 173.864 0.788 RESID 459 (R): CA 55.593 55.593 54.968 0.625 RESID 459 (R): CB 35.294 35.294 33.528 1.766 RESID 459 (R): H 8.099 8.099 7.543 0.556 RESID 460 (V): N 127.029 127.029 120.244 6.785 RESID 460 (V): HA 5.182 5.182 4.485 0.697 RESID 460 (V): C 174.538 174.538 173.116 1.422 RESID 460 (V): CA 61.684 61.684 61.012 0.672 RESID 460 (V): CB 35.157 35.157 34.663 0.494 RESID 460 (V): H 9.215 9.215 8.273 0.942 RESID 461 (I): N 118.191 118.191 125.145 -6.954 RESID 461 (I): HA 5.269 5.269 4.405 0.864 RESID 461 (I): C 174.436 174.436 174.224 0.212 RESID 461 (I): CA 58.897 58.897 60.193 -1.296 RESID 461 (I): CB 41.973 41.973 40.985 0.988 RESID 461 (I): H 9.051 9.051 8.427 0.624 RESID 462 (V): N 119.036 119.036 124.179 -5.143 RESID 462 (V): HA 4.218 4.218 4.382 -0.164 RESID 462 (V): C 173.040 173.040 174.215 -1.175 RESID 462 (V): CA 62.382 62.382 60.344 2.038 RESID 462 (V): CB 33.016 33.016 33.802 -0.786 RESID 462 (V): H 7.266 7.266 8.080 -0.814 RESID 463 (Y): N 131.813 131.813 122.775 9.038 RESID 463 (Y): HA 4.634 4.634 5.037 -0.403 RESID 463 (Y): C 172.062 172.062 172.933 -0.871 RESID 463 (Y): CA 54.971 54.971 54.918 0.053 RESID 463 (Y): CB 40.572 40.572 40.931 -0.359 RESID 463 (Y): H 8.796 8.796 7.307 1.489 RESID 464 (A): N 127.309 127.309 123.624 3.685 RESID 464 (A): HA 3.810 3.810 3.980 -0.170 RESID 464 (A): C 176.605 176.605 175.770 0.835 RESID 464 (A): CA 50.931 50.931 50.633 0.298 RESID 464 (A): CB 21.945 21.945 19.815 2.130 RESID 464 (A): H 8.423 8.423 8.098 0.325 RESID 465 (F): N 119.567 119.567 120.046 -0.479 RESID 465 (F): HA 4.635 4.635 4.449 0.186 RESID 465 (F): C 176.576 176.576 175.536 1.040 RESID 465 (F): CA 57.430 57.430 59.719 -2.289 RESID 465 (F): CB 41.434 41.434 40.349 1.085 RESID 465 (F): H 7.687 7.687 8.677 -0.990 RESID 466 (D): N 120.914 120.914 122.393 -1.479 RESID 466 (D): HA 4.699 4.699 4.783 -0.084 RESID 466 (D): C 178.481 178.481 177.237 1.244 RESID 466 (D): CA 51.837 51.837 52.164 -0.327 RESID 466 (D): CB 40.950 40.950 43.469 -2.519 RESID 466 (D): H 7.829 7.829 8.136 -0.307 RESID 467 (D): N 115.889 115.889 119.941 -4.052 RESID 467 (D): HA 4.018 4.018 4.644 -0.626 RESID 467 (D): C 176.022 176.022 176.230 -0.208 RESID 467 (D): CA 56.052 56.052 56.074 -0.022 RESID 467 (D): CB 40.144 40.144 40.856 -0.712 RESID 467 (D): H 8.138 8.138 8.736 -0.598 RESID 468 (N): N 116.903 116.903 117.423 -0.520 RESID 468 (N): HA 4.954 4.954 4.890 0.064 RESID 468 (N): C 174.155 174.155 174.890 -0.735 RESID 468 (N): CA 52.052 52.052 52.402 -0.350 RESID 468 (N): CB 39.733 39.733 37.900 1.833 RESID 468 (N): H 8.076 8.076 8.267 -0.191 RESID 469 (Y): N 112.788 112.788 114.509 -1.721 RESID 469 (Y): HA 3.249 3.249 4.144 -0.895 RESID 469 (Y): C 175.377 175.377 174.196 1.181 RESID 469 (Y): CA 61.891 61.891 59.226 2.665 RESID 469 (Y): CB 34.352 34.352 36.314 -1.962 RESID 469 (Y): H 7.785 7.785 7.770 0.015 RESID 470 (V): N 122.718 122.718 118.237 4.481 RESID 470 (V): HA 4.010 4.010 4.224 -0.214 RESID 470 (V): CA 63.699 63.699 60.947 2.752 RESID 470 (V): CB 30.721 30.721 33.452 -2.731 RESID 470 (V): H 8.666 8.666 7.564 1.102 RESID 471 (G): C 170.959 170.959 173.298 -2.339 RESID 471 (G): CA 43.674 43.674 43.886 -0.212 RESID 472 (T): N 118.003 118.003 115.404 2.599 RESID 472 (T): HA 4.931 4.931 4.403 0.528 RESID 472 (T): C 174.282 174.282 173.576 0.706 RESID 472 (T): CA 61.142 61.142 62.193 -1.051 RESID 472 (T): CB 70.941 70.941 70.922 0.019 RESID 472 (T): H 8.150 8.150 7.971 0.179 RESID 473 (V): N 126.802 126.802 129.419 -2.617 RESID 473 (V): HA 4.552 4.552 4.130 0.422 RESID 473 (V): C 175.472 175.472 175.865 -0.393 RESID 473 (V): CA 62.066 62.066 63.459 -1.393 RESID 473 (V): CB 29.572 29.572 30.388 -0.816 RESID 473 (V): H 8.740 8.740 9.183 -0.443 RESID 474 (V): N 122.729 122.729 128.104 -5.375 RESID 474 (V): HA 4.394 4.394 4.103 0.291 RESID 474 (V): C 175.653 175.653 174.480 1.173 RESID 474 (V): CA 62.168 62.168 61.737 0.431 RESID 474 (V): CB 32.041 32.041 32.207 -0.166 RESID 474 (V): H 7.753 7.753 7.915 -0.162 RESID 475 (A): N 117.768 117.768 119.932 -2.164 RESID 475 (A): HA 4.493 4.493 4.622 -0.129 RESID 475 (A): C 174.317 174.317 174.332 -0.015 RESID 475 (A): CA 52.144 52.144 52.015 0.129 RESID 475 (A): CB 23.434 23.434 21.467 1.967 RESID 475 (A): H 7.366 7.366 7.059 0.307 RESID 476 (E): N 122.294 122.294 122.310 -0.016 RESID 476 (E): HA 5.143 5.143 4.719 0.424 RESID 476 (E): C 173.452 173.452 174.503 -1.051 RESID 476 (E): CA 55.216 55.216 55.726 -0.510 RESID 476 (E): CB 36.288 36.288 33.374 2.914 RESID 476 (E): H 8.455 8.455 8.584 -0.129 RESID 477 (S): N 121.014 121.014 120.526 0.488 RESID 477 (S): HA 4.910 4.910 4.934 -0.024 RESID 477 (S): C 173.417 173.417 172.351 1.066 RESID 477 (S): CA 56.576 56.576 58.139 -1.563 RESID 477 (S): CB 63.836 63.836 65.852 -2.016 RESID 477 (S): H 8.867 8.867 8.436 0.431 RESID 478 (V): N 128.791 128.791 122.559 6.232 RESID 478 (V): HA 5.361 5.361 4.520 0.841 RESID 478 (V): C 172.729 172.729 175.840 -3.111 RESID 478 (V): CA 58.657 58.657 60.504 -1.847 RESID 478 (V): CB 35.971 35.971 35.217 0.754 RESID 478 (V): H 9.143 9.143 8.532 0.611 RESID 479 (A): N 129.671 129.671 128.247 1.424 RESID 479 (A): HA 4.373 4.373 4.385 -0.012 RESID 479 (A): C 176.732 176.732 177.493 -0.761 RESID 479 (A): CA 52.231 52.231 52.742 -0.512 RESID 479 (A): CB 20.053 20.053 19.661 0.392 RESID 479 (A): H 8.632 8.632 8.446 0.186 RESID 480 (E): N 120.434 120.434 120.497 -0.063 RESID 480 (E): HA 4.028 4.028 4.141 -0.113 RESID 480 (E): C 177.151 177.151 177.179 -0.028 RESID 480 (E): CA 58.179 58.179 57.627 0.553 RESID 480 (E): CB 29.797 29.797 29.606 0.191 RESID 480 (E): H 8.558 8.558 8.626 -0.068 RESID 481 (G): N 110.914 110.914 111.281 -0.367 RESID 481 (G): C 174.073 174.073 173.942 0.131 RESID 481 (G): CA 44.681 44.681 44.226 0.455 RESID 481 (G): H 8.539 8.539 8.578 -0.039 RESID 482 (W): N 119.508 119.508 122.223 -2.715 RESID 482 (W): HA 5.290 5.290 4.994 0.296 RESID 482 (W): CA 53.659 53.659 54.592 -0.933 RESID 482 (W): CB 29.487 29.487 29.447 0.040 RESID 482 (W): H 7.009 7.009 7.225 -0.216 RESID 483 (P): HA 4.426 4.426 4.597 -0.171 RESID 483 (P): C 175.722 175.722 175.681 0.041 RESID 483 (P): CA 63.259 63.259 62.616 0.643 RESID 483 (P): CB 33.238 33.238 32.452 0.786 RESID 484 (Q): N 121.488 121.488 122.781 -1.293 RESID 484 (Q): HA 4.936 4.936 4.379 0.557 RESID 484 (Q): C 176.405 176.405 175.374 1.031 RESID 484 (Q): CA 55.688 55.688 55.731 -0.043 RESID 484 (Q): CB 29.565 29.565 30.215 -0.649 RESID 484 (Q): H 8.646 8.646 8.585 0.061 RESID 485 (A): N 133.617 133.617 125.845 7.772 RESID 485 (A): HA 4.340 4.340 4.516 -0.176 RESID 485 (A): C 176.317 176.317 177.053 -0.736 RESID 485 (A): CA 51.289 51.289 52.075 -0.786 RESID 485 (A): CB 20.581 20.581 19.917 0.664 RESID 485 (A): H 11.964 11.964 8.399 3.565 RESID 486 (R): N 119.720 119.720 119.626 0.094 RESID 486 (R): HA 3.300 3.300 3.884 -0.584 RESID 486 (R): C 175.502 175.502 175.566 -0.064 RESID 486 (R): CA 59.200 59.200 56.589 2.611 RESID 486 (R): CB 30.648 30.648 29.327 1.321 RESID 486 (R): H 8.235 8.235 8.205 0.030 RESID 487 (D): N 119.936 119.936 118.882 1.054 RESID 487 (D): HA 4.141 4.141 4.205 -0.064 RESID 487 (D): C 175.557 175.557 174.294 1.263 RESID 487 (D): CA 57.148 57.148 55.822 1.326 RESID 487 (D): CB 39.031 39.031 40.293 -1.262 RESID 487 (D): H 9.023 9.023 8.911 0.112 RESID 488 (Q): N 119.954 119.954 117.178 2.776 RESID 488 (Q): HA 4.147 4.147 4.529 -0.382 RESID 488 (Q): C 174.993 174.993 174.745 0.248 RESID 488 (Q): CA 57.475 57.475 54.625 2.850 RESID 488 (Q): CB 28.866 28.866 31.462 -2.596 RESID 488 (Q): H 8.200 8.200 7.797 0.403 RESID 489 (V): N 124.202 124.202 122.569 1.633 RESID 489 (V): HA 4.593 4.593 4.091 0.502 RESID 489 (V): C 177.060 177.060 175.086 1.974 RESID 489 (V): CA 61.871 61.871 61.173 0.698 RESID 489 (V): CB 32.575 32.575 32.609 -0.034 RESID 489 (V): H 8.379 8.379 8.446 -0.067 RESID 490 (I): N 128.772 128.772 127.977 0.795 RESID 490 (I): HA 4.433 4.433 4.127 0.306 RESID 490 (I): C 174.634 174.634 174.833 -0.199 RESID 490 (I): CA 60.464 60.464 59.096 1.368 RESID 490 (I): CB 41.025 41.025 36.390 4.635 RESID 490 (I): H 8.952 8.952 8.468 0.484 RESID 491 (E): N 130.867 130.867 128.214 2.653 RESID 491 (E): HA 4.598 4.598 4.466 0.132 RESID 491 (E): C 174.015 174.015 174.599 -0.584 RESID 491 (E): CA 55.930 55.930 55.491 0.439 RESID 491 (E): CB 28.942 28.942 30.733 -1.791 RESID 491 (E): H 9.289 9.289 8.676 0.613 RESID 492 (D): N 130.401 130.401 123.846 6.555 RESID 492 (D): HA 5.210 5.210 4.985 0.225 RESID 492 (D): CA 50.160 50.160 51.766 -1.606 RESID 492 (D): CB 43.965 43.965 42.962 1.003 RESID 492 (D): H 9.437 9.437 8.305 1.132 RESID 493 (P): HA 4.359 4.359 4.378 -0.019 RESID 493 (P): C 176.079 176.079 175.854 0.225 RESID 493 (P): CA 63.617 63.617 63.042 0.575 RESID 493 (P): CB 33.300 33.300 29.964 3.336 RESID 494 (C): N 117.251 117.251 118.415 -1.164 RESID 494 (C): HA 4.147 4.147 4.508 -0.361 RESID 494 (C): C 176.789 176.789 176.575 0.214 RESID 494 (C): CA 58.195 58.195 59.752 -1.558 RESID 494 (C): CB 33.343 33.343 29.052 4.291 RESID 494 (C): H 8.806 8.806 8.105 0.701 RESID 495 (F): N 118.785 118.785 121.529 -2.744 RESID 495 (F): HA 4.328 4.328 4.586 -0.258 RESID 495 (F): C 176.529 176.529 177.659 -1.130 RESID 495 (F): CA 63.265 63.265 60.022 3.243 RESID 495 (F): CB 37.239 37.239 37.865 -0.626 RESID 495 (F): H 6.799 6.799 8.244 -1.445 RESID 496 (R): N 118.755 118.755 119.161 -0.406 RESID 496 (R): HA 3.692 3.692 3.380 0.312 RESID 496 (R): C 178.119 178.119 176.183 1.936 RESID 496 (R): CA 58.495 58.495 58.037 0.458 RESID 496 (R): CB 29.942 29.942 28.348 1.594 RESID 496 (R): H 9.000 9.000 6.043 2.957 RESID 497 (E): N 115.895 115.895 118.109 -2.214 RESID 497 (E): HA 3.858 3.858 4.179 -0.321 RESID 497 (E): C 177.981 177.981 177.402 0.579 RESID 497 (E): CA 58.920 58.920 57.705 1.215 RESID 497 (E): CB 29.841 29.841 29.904 -0.063 RESID 497 (E): H 7.849 7.849 7.809 0.040 RESID 498 (H): N 111.119 111.119 116.233 -5.114 RESID 498 (H): HA 4.710 4.710 4.687 0.023 RESID 498 (H): CA 55.904 55.904 57.671 -1.767 RESID 498 (H): CB 30.890 30.890 30.497 0.393 RESID 498 (H): H 7.717 7.717 7.261 0.456 RESID 499 (W): HA 5.476 5.476 4.632 0.844 RESID 499 (W): C 176.398 176.398 177.664 -1.266 RESID 499 (W): CA 58.111 58.111 61.380 -3.269 RESID 499 (W): CB 34.294 34.294 29.052 5.242 RESID 500 (V): N 121.907 121.907 121.915 -0.008 RESID 500 (V): HA 3.421 3.421 3.306 0.115 RESID 500 (V): C 177.163 177.163 177.084 0.079 RESID 500 (V): CA 68.043 68.043 66.625 1.418 RESID 500 (V): CB 31.127 31.127 31.516 -0.389 RESID 500 (V): H 8.071 8.071 7.685 0.386 RESID 501 (E): N 117.634 117.634 119.254 -1.620 RESID 501 (E): HA 4.130 4.130 3.932 0.198 RESID 501 (E): C 178.314 178.314 178.555 -0.241 RESID 501 (E): CA 58.781 58.781 59.249 -0.468 RESID 501 (E): CB 28.631 28.631 28.655 -0.024 RESID 501 (E): H 8.188 8.188 8.254 -0.066 RESID 502 (A): N 120.830 120.830 122.402 -1.572 RESID 502 (A): HA 4.106 4.106 4.054 0.052 RESID 502 (A): C 181.963 181.963 180.312 1.651 RESID 502 (A): CA 54.953 54.953 54.678 0.275 RESID 502 (A): CB 18.558 18.558 18.151 0.407 RESID 502 (A): H 7.996 7.996 7.793 0.203 RESID 503 (Y): N 118.238 118.238 119.075 -0.837 RESID 503 (Y): HA 4.362 4.362 4.388 -0.026 RESID 503 (Y): C 178.723 178.723 179.117 -0.394 RESID 503 (Y): CA 64.148 64.148 60.281 3.868 RESID 503 (Y): CB 39.126 39.126 38.005 1.121 RESID 503 (Y): H 8.665 8.665 8.719 -0.054 RESID 504 (R): N 121.723 121.723 117.760 3.963 RESID 504 (R): HA 3.905 3.905 4.068 -0.163 RESID 504 (R): C 177.714 177.714 177.780 -0.066 RESID 504 (R): CA 59.679 59.679 58.756 0.923 RESID 504 (R): CB 30.495 30.495 29.296 1.200 RESID 504 (R): H 8.824 8.824 8.064 0.760 RESID 505 (Q): N 113.473 113.473 115.616 -2.143 RESID 505 (Q): HA 4.332 4.332 4.351 -0.019 RESID 505 (Q): C 176.403 176.403 176.769 -0.366 RESID 505 (Q): CA 55.387 55.387 55.366 0.021 RESID 505 (Q): CB 28.792 28.792 28.942 -0.149 RESID 505 (Q): H 7.613 7.613 7.585 0.028 RESID 506 (G): N 106.968 106.968 107.327 -0.359 RESID 506 (G): C 174.133 174.133 174.007 0.126 RESID 506 (G): CA 45.874 45.874 44.858 1.016 RESID 506 (G): H 7.867 7.867 8.329 -0.462 RESID 507 (R): N 123.761 123.761 120.112 3.649 RESID 507 (R): HA 3.717 3.717 4.499 -0.782 RESID 507 (R): C 171.000 171.000 176.082 -5.082 RESID 507 (R): CA 58.285 58.285 55.547 2.738 RESID 507 (R): CB 29.901 29.901 31.694 -1.793 RESID 507 (R): H 7.858 7.858 7.740 0.118 RESID 508 (I): N 119.641 119.641 114.979 4.662 RESID 508 (I): HA 4.859 4.859 4.610 0.249 RESID 508 (I): C 176.521 176.521 174.844 1.677 RESID 508 (I): CA 59.199 59.199 59.153 0.046 RESID 508 (I): CB 42.573 42.573 41.804 0.769 RESID 508 (I): H 7.180 7.180 8.006 -0.826 RESID 509 (Q): N 125.871 125.871 122.587 3.284 RESID 509 (Q): HA 4.918 4.918 4.579 0.339 RESID 509 (Q): C 173.750 173.750 173.829 -0.079 RESID 509 (Q): CA 54.255 54.255 54.650 -0.395 RESID 509 (Q): CB 32.267 32.267 32.064 0.203 RESID 509 (Q): H 8.536 8.536 8.324 0.212 RESID 510 (A): N 133.952 133.952 130.227 3.725 RESID 510 (A): HA 4.946 4.946 5.827 -0.881 RESID 510 (A): C 175.742 175.742 176.822 -1.080 RESID 510 (A): CA 51.009 51.009 50.770 0.239 RESID 510 (A): CB 21.245 21.245 21.364 -0.119 RESID 510 (A): H 8.865 8.865 8.483 0.382 RESID 511 (T): N 121.442 121.442 121.572 -0.130 RESID 511 (T): HA 4.652 4.652 4.802 -0.150 RESID 511 (T): C 174.487 174.487 174.450 0.037 RESID 511 (T): CA 62.152 62.152 61.827 0.325 RESID 511 (T): CB 69.678 69.678 70.686 -1.008 RESID 511 (T): H 9.368 9.368 9.101 0.267 RESID 512 (T): N 126.491 126.491 119.833 6.658 RESID 512 (T): HA 4.706 4.706 3.991 0.715 RESID 512 (T): C 173.054 173.054 174.289 -1.235 RESID 512 (T): CA 63.609 63.609 66.039 -2.430 RESID 512 (T): CB 69.408 69.408 69.106 0.302 RESID 512 (T): H 8.829 8.829 8.354 0.475 RESID 513 (D): N 113.706 113.706 119.258 -5.552 RESID 513 (D): HA 5.022 5.022 4.970 0.052 RESID 513 (D): C 179.097 179.097 176.819 2.278 RESID 513 (D): CA 52.164 52.164 52.038 0.126 RESID 513 (D): CB 42.331 42.331 40.873 1.458 RESID 513 (D): H 7.272 7.272 7.922 -0.650 RESID 514 (I): N 123.327 123.327 122.277 1.050 RESID 514 (I): HA 3.636 3.636 4.024 -0.388 RESID 514 (I): C 175.769 175.769 176.049 -0.280 RESID 514 (I): CA 63.545 63.545 63.747 -0.202 RESID 514 (I): CB 38.180 38.180 37.399 0.781 RESID 514 (I): H 8.916 8.916 8.543 0.373 RESID 515 (F): N 117.344 117.344 118.327 -0.983 RESID 515 (F): HA 4.517 4.517 4.401 0.116 RESID 515 (F): C 176.514 176.514 176.753 -0.239 RESID 515 (F): CA 58.401 58.401 59.897 -1.496 RESID 515 (F): CB 37.600 37.600 38.797 -1.196 RESID 515 (F): H 8.154 8.154 8.034 0.120 RESID 516 (K): N 120.351 120.351 116.817 3.534 RESID 516 (K): HA 4.715 4.715 4.400 0.315 RESID 516 (K): C 175.486 175.486 175.989 -0.503 RESID 516 (K): CA 54.831 54.831 56.364 -1.533 RESID 516 (K): CB 33.581 33.581 34.167 -0.586 RESID 516 (K): H 7.634 7.634 8.312 -0.678 RESID 517 (A): N 122.264 122.264 122.277 -0.013 RESID 517 (A): HA 4.561 4.561 4.540 0.021 RESID 517 (A): C 176.799 176.799 176.480 0.319 RESID 517 (A): CA 51.980 51.980 51.913 0.067 RESID 517 (A): CB 20.779 20.779 19.911 0.868 RESID 517 (A): H 7.552 7.552 7.191 0.361 RESID 518 (G): N 110.102 110.102 111.993 -1.891 RESID 518 (G): C 175.260 175.260 174.990 0.270 RESID 518 (G): CA 46.252 46.252 44.669 1.583 RESID 518 (G): H 8.499 8.499 8.515 -0.016 RESID 519 (L): N 120.980 120.980 120.487 0.493 RESID 519 (L): HA 4.285 4.285 4.174 0.111 RESID 519 (L): C 176.687 176.687 177.290 -0.603 RESID 519 (L): CA 54.291 54.291 54.734 -0.443 RESID 519 (L): CB 42.942 42.942 39.328 3.614 RESID 519 (L): H 8.418 8.418 8.405 0.013 RESID 520 (T): N 107.429 107.429 113.838 -6.409 RESID 520 (T): HA 4.420 4.420 4.306 0.114 RESID 520 (T): CA 60.231 60.231 61.592 -1.361 RESID 520 (T): CB 71.205 71.205 70.593 0.613 RESID 520 (T): H 6.149 6.149 7.900 -1.751 RESID 521 (E): N 118.700 118.700 117.612 1.088 RESID 521 (E): HA 4.173 4.173 4.453 -0.280 RESID 521 (E): C 176.567 176.567 178.650 -2.083 RESID 521 (E): CA 57.220 57.220 57.869 -0.649 RESID 521 (E): CB 30.353 30.353 29.792 0.561 RESID 521 (E): H 7.290 7.290 8.640 -1.350 RESID 522 (C): N 121.185 121.185 118.159 3.026 RESID 522 (C): HA 4.139 4.139 4.497 -0.358 RESID 522 (C): C 177.769 177.769 177.264 0.505 RESID 522 (C): CA 61.379 61.379 60.993 0.386 RESID 522 (C): CB 32.851 32.851 26.222 6.629 RESID 522 (C): H 8.218 8.218 8.252 -0.034 RESID 523 (H): N 117.000 117.000 121.869 -4.869 RESID 523 (H): HA 3.796 3.796 4.136 -0.340 RESID 523 (H): C 177.832 177.832 177.359 0.473 RESID 523 (H): CA 59.058 59.058 59.844 -0.786 RESID 523 (H): CB 28.841 28.841 29.434 -0.593 RESID 523 (H): H 7.333 7.333 8.045 -0.712 RESID 524 (L): N 117.403 117.403 118.053 -0.650 RESID 524 (L): HA 3.792 3.792 3.543 0.249 RESID 524 (L): C 180.184 180.184 178.794 1.390 RESID 524 (L): CA 58.223 58.223 57.925 0.298 RESID 524 (L): CB 41.482 41.482 41.217 0.265 RESID 524 (L): H 8.582 8.582 7.782 0.800 RESID 525 (N): N 118.149 118.149 116.193 1.956 RESID 525 (N): HA 4.534 4.534 4.491 0.043 RESID 525 (N): C 177.023 177.023 177.016 0.007 RESID 525 (N): CA 55.784 55.784 55.438 0.346 RESID 525 (N): CB 38.017 38.017 37.984 0.033 RESID 525 (N): H 9.226 9.226 7.802 1.424 RESID 526 (Q): N 115.619 115.619 119.003 -3.384 RESID 526 (Q): HA 4.358 4.358 4.202 0.156 RESID 526 (Q): C 175.801 175.801 177.039 -1.238 RESID 526 (Q): CA 57.008 57.008 58.324 -1.316 RESID 526 (Q): CB 28.586 28.586 29.221 -0.635 RESID 526 (Q): H 7.290 7.290 7.759 -0.469 RESID 527 (L): N 115.651 115.651 118.780 -3.129 RESID 527 (L): HA 4.130 4.130 4.255 -0.125 RESID 527 (L): C 178.587 178.587 178.374 0.213 RESID 527 (L): CA 55.568 55.568 55.856 -0.288 RESID 527 (L): CB 42.148 42.148 41.881 0.267 RESID 527 (L): H 6.944 6.944 7.687 -0.743 RESID 528 (R): N 121.110 121.110 120.738 0.372 RESID 528 (R): HA 4.310 4.310 3.975 0.335 RESID 528 (R): CA 61.278 61.278 61.890 -0.612 RESID 528 (R): CB 28.800 28.800 27.878 0.922 RESID 528 (R): H 8.246 8.246 8.102 0.144 RESID 529 (P): HA 4.432 4.432 4.261 0.171 RESID 529 (P): C 177.119 177.119 177.339 -0.220 RESID 529 (P): CA 65.500 65.500 65.264 0.236 RESID 529 (P): CB 31.079 31.079 31.111 -0.032 RESID 530 (L): N 113.140 113.140 116.222 -3.082 RESID 530 (L): HA 4.186 4.186 4.362 -0.176 RESID 530 (L): C 176.839 176.839 176.981 -0.142 RESID 530 (L): CA 54.360 54.360 54.853 -0.493 RESID 530 (L): CB 42.962 42.962 42.015 0.947 RESID 530 (L): H 6.908 6.908 7.208 -0.300 RESID 531 (K): N 114.250 114.250 115.679 -1.429 RESID 531 (K): HA 3.881 3.881 3.953 -0.072 RESID 531 (K): C 173.063 173.063 175.544 -2.481 RESID 531 (K): CA 57.573 57.573 56.775 0.798 RESID 531 (K): CB 28.802 28.802 30.558 -1.756 RESID 531 (K): H 8.120 8.120 7.719 0.401 RESID 532 (V): N 115.759 115.759 119.124 -3.365 RESID 532 (V): HA 3.000 3.000 3.794 -0.794 RESID 532 (V): C 174.337 174.337 176.337 -2.000 RESID 532 (V): CA 64.525 64.525 63.791 0.734 RESID 532 (V): CB 32.785 32.785 31.318 1.467 RESID 532 (V): H 6.477 6.477 7.376 -0.899 RESID 533 (R): N 123.594 123.594 128.819 -5.225 RESID 533 (R): HA 4.457 4.457 4.666 -0.209 RESID 533 (R): C 173.662 173.662 174.527 -0.865 RESID 533 (R): CA 53.844 53.844 55.041 -1.197 RESID 533 (R): CB 31.242 31.242 30.455 0.787 RESID 533 (R): H 8.917 8.917 8.559 0.358 RESID 534 (A): N 123.107 123.107 122.576 0.531 RESID 534 (A): HA 4.663 4.663 5.098 -0.435 RESID 534 (A): C 176.608 176.608 174.949 1.659 RESID 534 (A): CA 51.456 51.456 51.920 -0.464 RESID 534 (A): CB 25.134 25.134 21.047 4.087 RESID 534 (A): H 8.338 8.338 7.887 0.451 RESID 535 (N): N 117.841 117.841 117.118 0.723 RESID 535 (N): HA 6.000 6.000 4.955 1.045 RESID 535 (N): C 170.841 170.841 173.191 -2.350 RESID 535 (N): CA 52.258 52.258 53.727 -1.470 RESID 535 (N): CB 42.060 42.060 40.823 1.237 RESID 535 (N): H 9.052 9.052 8.688 0.364 RESID 536 (L): N 123.199 123.199 127.981 -4.782 RESID 536 (L): HA 4.667 4.667 4.834 -0.167 RESID 536 (L): C 173.345 173.345 173.648 -0.303 RESID 536 (L): CA 54.258 54.258 53.184 1.074 RESID 536 (L): CB 43.282 43.282 44.851 -1.569 RESID 536 (L): H 8.163 8.163 7.610 0.553 RESID 537 (V): N 128.390 128.390 123.615 4.775 RESID 537 (V): HA 4.428 4.428 4.652 -0.224 RESID 537 (V): C 174.411 174.411 173.504 0.907 RESID 537 (V): CA 62.112 62.112 59.343 2.769 RESID 537 (V): CB 34.747 34.747 32.948 1.799 RESID 537 (V): H 8.881 8.881 7.934 0.947 RESID 538 (V): N 118.758 118.758 126.179 -7.421 RESID 538 (V): HA 5.360 5.360 4.470 0.890 RESID 538 (V): CA 56.783 56.783 58.364 -1.581 RESID 538 (V): CB 33.069 33.069 33.958 -0.889 RESID 538 (V): H 8.456 8.456 8.516 -0.060 RESID 539 (P): HA 4.832 4.832 4.678 0.154 RESID 539 (P): C 175.835 175.835 175.829 0.006 RESID 539 (P): CA 62.909 62.909 62.936 -0.027 RESID 539 (P): CB 34.483 34.483 32.175 2.308 RESID 540 (M): N 116.774 116.774 124.303 -7.529 RESID 540 (M): HA 4.372 4.372 4.889 -0.517 RESID 540 (M): C 173.982 173.982 174.648 -0.666 RESID 540 (M): CA 55.763 55.763 53.714 2.049 RESID 540 (M): CB 35.394 35.394 34.458 0.936 RESID 540 (M): H 8.212 8.212 8.230 -0.018 RESID 541 (V): N 127.382 127.382 124.605 2.777 RESID 541 (V): HA 4.851 4.851 4.955 -0.104 RESID 541 (V): C 174.789 174.789 175.327 -0.538 RESID 541 (V): CA 61.847 61.847 60.708 1.139 RESID 541 (V): CB 33.092 33.092 32.775 0.317 RESID 541 (V): H 8.342 8.342 8.772 -0.430 RESID 542 (I): N 126.100 126.100 127.720 -1.620 RESID 542 (I): HA 4.225 4.225 4.313 -0.088 RESID 542 (I): C 176.127 176.127 175.787 0.340 RESID 542 (I): CA 60.535 60.535 59.897 0.638 RESID 542 (I): CB 41.569 41.569 41.009 0.560 RESID 542 (I): H 8.687 8.687 9.253 -0.566 RESID 543 (D): N 132.060 132.060 129.251 2.809 RESID 543 (D): HA 4.203 4.203 4.234 -0.031 RESID 543 (D): C 175.231 175.231 174.999 0.232 RESID 543 (D): CA 55.725 55.725 55.649 0.076 RESID 543 (D): CB 39.705 39.705 39.774 -0.069 RESID 543 (D): H 10.386 10.386 9.292 1.094 RESID 544 (D): N 111.355 111.355 111.383 -0.028 RESID 544 (D): HA 4.109 4.109 4.217 -0.108 RESID 544 (D): C 174.479 174.479 174.604 -0.125 RESID 544 (D): CA 55.744 55.744 55.569 0.175 RESID 544 (D): CB 41.048 41.048 39.516 1.532 RESID 544 (D): H 8.812 8.812 8.716 0.096 RESID 545 (Q): N 117.226 117.226 116.552 0.674 RESID 545 (Q): HA 4.582 4.582 4.575 0.007 RESID 545 (Q): C 174.762 174.762 174.706 0.056 RESID 545 (Q): CA 53.703 53.703 54.174 -0.471 RESID 545 (Q): CB 31.687 31.687 32.523 -0.836 RESID 545 (Q): H 7.884 7.884 8.309 -0.425 RESID 546 (L): N 123.783 123.783 127.020 -3.237 RESID 546 (L): HA 4.590 4.590 4.415 0.175 RESID 546 (L): C 174.041 174.041 176.303 -2.262 RESID 546 (L): CA 55.029 55.029 55.258 -0.230 RESID 546 (L): CB 42.361 42.361 41.276 1.085 RESID 546 (L): H 9.175 9.175 8.794 0.381 RESID 547 (F): N 132.161 132.161 125.557 6.604 RESID 547 (F): HA 4.564 4.564 4.673 -0.109 RESID 547 (F): C 176.063 176.063 174.562 1.501 RESID 547 (F): CA 59.445 59.445 58.533 0.912 RESID 547 (F): CB 41.069 41.069 40.847 0.222 RESID 547 (F): H 8.925 8.925 7.921 1.004 RESID 548 (G): N 103.713 103.713 104.053 -0.340 RESID 548 (G): C 169.176 169.176 171.033 -1.857 RESID 548 (G): CA 45.906 45.906 44.485 1.421 RESID 548 (G): H 8.025 8.025 7.307 0.718 RESID 549 (L): N 117.457 117.457 119.148 -1.691 RESID 549 (L): HA 4.872 4.872 4.880 -0.008 RESID 549 (L): C 174.008 174.008 173.572 0.436 RESID 549 (L): CA 52.697 52.697 54.651 -1.954 RESID 549 (L): CB 44.641 44.641 46.623 -1.982 RESID 549 (L): H 8.738 8.738 7.441 1.297 RESID 550 (L): N 127.533 127.533 126.917 0.616 RESID 550 (L): HA 4.920 4.920 4.576 0.344 RESID 550 (L): C 175.162 175.162 174.446 0.716 RESID 550 (L): CA 53.922 53.922 53.611 0.311 RESID 550 (L): CB 42.857 42.857 43.854 -0.997 RESID 550 (L): H 9.078 9.078 7.909 1.169 RESID 551 (I): N 123.427 123.427 126.689 -3.262 RESID 551 (I): HA 5.332 5.332 5.018 0.314 RESID 551 (I): C 174.056 174.056 173.862 0.194 RESID 551 (I): CA 59.702 59.702 58.964 0.738 RESID 551 (I): CB 41.568 41.568 40.958 0.610 RESID 551 (I): H 8.382 8.382 7.915 0.467 RESID 552 (A): N 129.153 129.153 128.330 0.823 RESID 552 (A): HA 5.130 5.130 4.337 0.793 RESID 552 (A): C 176.892 176.892 174.681 2.211 RESID 552 (A): CA 49.481 49.481 49.981 -0.500 RESID 552 (A): CB 22.936 22.936 21.250 1.686 RESID 552 (A): H 9.245 9.245 7.615 1.630 RESID 553 (H): N 117.481 117.481 119.355 -1.874 RESID 553 (H): HA 5.879 5.879 4.728 1.151 RESID 553 (H): C 175.709 175.709 173.935 1.774 RESID 553 (H): CA 52.575 52.575 55.113 -2.538 RESID 553 (H): CB 36.391 36.391 34.108 2.283 RESID 553 (H): H 9.584 9.584 8.536 1.048 RESID 554 (Q): N 125.534 125.534 122.188 3.346 RESID 554 (Q): HA 4.604 4.604 4.455 0.149 RESID 554 (Q): C 174.647 174.647 175.757 -1.110 RESID 554 (Q): CA 55.753 55.753 55.734 0.018 RESID 554 (Q): CB 30.350 30.350 29.219 1.131 RESID 554 (Q): H 9.240 9.240 8.817 0.423 RESID 555 (A): N 135.281 135.281 128.885 6.396 RESID 555 (A): HA 4.543 4.543 4.359 0.184 RESID 555 (A): C 177.707 177.707 176.700 1.007 RESID 555 (A): CA 53.062 53.062 52.645 0.417 RESID 555 (A): CB 19.238 19.238 18.055 1.183 RESID 555 (A): H 11.446 11.446 8.574 2.872 RESID 556 (S): N 110.784 110.784 113.215 -2.431 RESID 556 (S): HA 4.190 4.190 4.547 -0.357 RESID 556 (S): C 174.538 174.538 174.968 -0.430 RESID 556 (S): CA 60.691 60.691 58.818 1.873 RESID 556 (S): CB 63.729 63.729 64.790 -1.061 RESID 556 (S): H 8.106 8.106 7.710 0.396 RESID 557 (E): N 118.812 118.812 120.687 -1.875 RESID 557 (E): CA 53.779 53.779 53.300 0.479 RESID 557 (E): CB 30.585 30.585 31.125 -0.540 RESID 557 (E): H 7.380 7.380 8.067 -0.687 RESID 558 (P): HA 4.290 4.290 4.553 -0.263 RESID 558 (P): C 175.238 175.238 176.352 -1.114 RESID 558 (P): CA 62.733 62.733 63.161 -0.428 RESID 558 (P): CB 32.892 32.892 32.240 0.652 RESID 559 (R): N 121.705 121.705 119.703 2.002 RESID 559 (R): HA 3.949 3.949 4.518 -0.569 RESID 559 (R): C 171.339 171.339 173.643 -2.304 RESID 559 (R): CA 55.522 55.522 55.199 0.323 RESID 559 (R): CB 33.266 33.266 33.292 -0.026 RESID 559 (R): H 8.106 8.106 8.439 -0.333 RESID 560 (Q): N 125.611 125.611 123.992 1.619 RESID 560 (Q): HA 4.386 4.386 3.856 0.530 RESID 560 (Q): C 175.691 175.691 174.887 0.804 RESID 560 (Q): CA 53.655 53.655 54.405 -0.750 RESID 560 (Q): CB 27.650 27.650 29.163 -1.514 RESID 560 (Q): H 8.295 8.295 8.451 -0.156 RESID 561 (W): N 132.619 132.619 125.892 6.727 RESID 561 (W): HA 4.449 4.449 4.848 -0.399 RESID 561 (W): C 176.089 176.089 176.187 -0.098 RESID 561 (W): CA 56.370 56.370 55.698 0.672 RESID 561 (W): CB 28.641 28.641 29.500 -0.859 RESID 561 (W): H 7.899 7.899 7.033 0.866 RESID 562 (Q): N 124.398 124.398 123.904 0.494 RESID 562 (Q): HA 4.465 4.465 4.205 0.260 RESID 562 (Q): C 177.060 177.060 177.098 -0.038 RESID 562 (Q): CA 54.712 54.712 55.817 -1.105 RESID 562 (Q): CB 30.536 30.536 29.604 0.932 RESID 562 (Q): H 9.714 9.714 8.607 1.107 RESID 563 (E): N 124.299 124.299 120.913 3.386 RESID 563 (E): HA 3.913 3.913 4.040 -0.127 RESID 563 (E): C 178.669 178.669 178.541 0.128 RESID 563 (E): CA 61.261 61.261 59.810 1.451 RESID 563 (E): CB 29.246 29.246 29.345 -0.099 RESID 563 (E): H 9.197 9.197 8.948 0.249 RESID 564 (I): N 115.325 115.325 119.085 -3.760 RESID 564 (I): HA 4.217 4.217 3.913 0.304 RESID 564 (I): C 177.495 177.495 178.136 -0.641 RESID 564 (I): CA 63.396 63.396 63.785 -0.389 RESID 564 (I): CB 37.815 37.815 36.328 1.487 RESID 564 (I): H 8.482 8.482 8.232 0.250 RESID 565 (E): N 121.151 121.151 119.914 1.237 RESID 565 (E): HA 4.014 4.014 4.074 -0.060 RESID 565 (E): C 178.136 178.136 179.732 -1.596 RESID 565 (E): CA 58.734 58.734 59.480 -0.746 RESID 565 (E): CB 29.617 29.617 29.091 0.526 RESID 565 (E): H 6.700 6.700 7.649 -0.949 RESID 566 (I): N 119.835 119.835 120.420 -0.585 RESID 566 (I): HA 3.450 3.450 4.002 -0.552 RESID 566 (I): C 178.664 178.664 177.851 0.813 RESID 566 (I): CA 66.463 66.463 65.291 1.172 RESID 566 (I): CB 38.360 38.360 37.772 0.588 RESID 566 (I): H 8.122 8.122 7.689 0.433 RESID 567 (D): N 120.402 120.402 120.838 -0.436 RESID 567 (D): HA 4.372 4.372 4.300 0.072 RESID 567 (D): C 179.395 179.395 178.623 0.772 RESID 567 (D): CA 57.846 57.846 57.508 0.338 RESID 567 (D): CB 40.610 40.610 40.571 0.039 RESID 567 (D): H 8.503 8.503 8.005 0.498 RESID 568 (Q): N 118.044 118.044 118.531 -0.487 RESID 568 (Q): HA 4.147 4.147 3.977 0.170 RESID 568 (Q): C 179.163 179.163 178.707 0.456 RESID 568 (Q): CA 59.243 59.243 58.705 0.538 RESID 568 (Q): CB 29.668 29.668 28.598 1.070 RESID 568 (Q): H 8.273 8.273 7.831 0.442 RESID 569 (F): N 124.363 124.363 120.054 4.309 RESID 569 (F): HA 4.303 4.303 4.104 0.199 RESID 569 (F): C 177.052 177.052 177.935 -0.883 RESID 569 (F): CA 61.230 61.230 61.852 -0.622 RESID 569 (F): CB 40.614 40.614 38.476 2.138 RESID 569 (F): H 8.962 8.962 7.761 1.201 RESID 570 (S): N 113.474 113.474 115.594 -2.120 RESID 570 (S): HA 4.353 4.353 4.180 0.173 RESID 570 (S): C 177.332 177.332 177.005 0.327 RESID 570 (S): CA 61.727 61.727 62.080 -0.353 RESID 570 (S): CB 62.752 62.752 62.418 0.334 RESID 570 (S): H 8.880 8.880 8.334 0.546 RESID 571 (E): N 122.935 122.935 122.173 0.762 RESID 571 (E): HA 4.151 4.151 4.130 0.021 RESID 571 (E): C 178.900 178.900 179.392 -0.492 RESID 571 (E): CA 59.404 59.404 58.772 0.632 RESID 571 (E): CB 29.340 29.340 29.423 -0.083 RESID 571 (E): H 8.251 8.251 7.711 0.540 RESID 572 (L): N 123.239 123.239 121.446 1.793 RESID 572 (L): HA 4.040 4.040 4.053 -0.013 RESID 572 (L): C 178.222 178.222 178.741 -0.519 RESID 572 (L): CA 58.316 58.316 57.848 0.468 RESID 572 (L): CB 41.446 41.446 41.680 -0.234 RESID 572 (L): H 7.811 7.811 8.429 -0.618 RESID 573 (A): N 120.107 120.107 119.875 0.232 RESID 573 (A): HA 3.704 3.704 4.048 -0.344 RESID 573 (A): C 180.552 180.552 179.626 0.926 RESID 573 (A): CA 55.596 55.596 55.322 0.274 RESID 573 (A): CB 19.404 19.404 18.376 1.028 RESID 573 (A): H 7.636 7.636 8.689 -1.053 RESID 574 (S): N 116.333 116.333 113.697 2.636 RESID 574 (S): HA 4.415 4.415 4.145 0.270 RESID 574 (S): C 177.418 177.418 176.735 0.683 RESID 574 (S): CA 61.750 61.750 61.181 0.569 RESID 574 (S): CB 62.688 62.688 63.024 -0.336 RESID 574 (S): H 8.675 8.675 8.554 0.121 RESID 575 (T): N 120.659 120.659 118.802 1.857 RESID 575 (T): HA 4.001 4.001 3.906 0.095 RESID 575 (T): C 177.033 177.033 176.783 0.250 RESID 575 (T): CA 66.835 66.835 66.712 0.123 RESID 575 (T): CB 68.384 68.384 68.450 -0.066 RESID 575 (T): H 8.870 8.870 7.784 1.086 RESID 576 (G): N 108.168 108.168 109.159 -0.991 RESID 576 (G): C 174.221 174.221 175.676 -1.455 RESID 576 (G): CA 47.808 47.808 46.871 0.937 RESID 576 (G): H 8.687 8.687 7.728 0.959 RESID 577 (S): N 118.111 118.111 117.720 0.391 RESID 577 (S): HA 3.889 3.889 3.764 0.125 RESID 577 (S): C 174.830 174.830 176.578 -1.748 RESID 577 (S): CA 63.606 63.606 61.486 2.120 RESID 577 (S): CB 62.564 62.564 62.897 -0.333 RESID 577 (S): H 8.314 8.314 7.477 0.837 RESID 578 (L): N 122.532 122.532 119.393 3.139 RESID 578 (L): HA 3.785 3.785 4.056 -0.271 RESID 578 (L): C 179.351 179.351 178.648 0.703 RESID 578 (L): CA 58.109 58.109 57.788 0.321 RESID 578 (L): CB 41.837 41.837 41.228 0.609 RESID 578 (L): H 7.841 7.841 7.328 0.513 RESID 579 (V): N 122.455 122.455 115.534 6.921 RESID 579 (V): CA 59.949 59.949 64.641 -4.692 RESID 579 (V): CB 31.167 31.167 30.922 0.245 RESID 579 (V): H 8.789 8.789 7.234 1.555 RESID 582 (R): HA 3.694 3.694 4.350 -0.656 RESID 582 (R): C 170.822 170.822 179.472 -8.650 RESID 582 (R): CA 58.211 58.211 58.752 -0.541 RESID 582 (R): CB 30.031 30.031 30.490 -0.459 RESID 583 (L): N 118.579 118.579 120.389 -1.810 RESID 583 (L): CA 58.995 58.995 56.058 2.937 RESID 583 (L): CB 42.668 42.668 41.904 0.764 RESID 583 (L): H 7.100 7.100 8.459 -1.359 RESID 585 (F): C 176.850 176.850 175.399 1.451 RESID 585 (F): CA 54.882 54.882 57.154 -2.272 RESID 585 (F): CB 41.019 41.019 40.052 0.967 RESID 586 (L): N 122.944 122.944 124.717 -1.773 RESID 586 (L): CA 55.891 55.891 54.775 1.116 RESID 586 (L): CB 42.021 42.021 41.820 0.201 RESID 586 (L): H 8.147 8.147 8.568 -0.421 RESID 587 (E): HA 4.213 4.213 4.202 0.011 RESID 587 (E): C 176.917 176.917 175.844 1.073 RESID 587 (E): CA 57.437 57.437 56.828 0.609 RESID 587 (E): CB 30.047 30.047 30.110 -0.063 RESID 588 (Q): N 120.604 120.604 115.274 5.330 RESID 588 (Q): CA 57.300 57.300 55.941 1.359 RESID 588 (Q): CB 30.196 30.196 28.938 1.258 RESID 588 (Q): H 8.402 8.402 7.944 0.458 RESID 589 (T): HA 4.167 4.167 4.070 0.097 RESID 589 (T): C 174.851 174.851 176.228 -1.377 RESID 589 (T): CA 62.959 62.959 65.300 -2.341 RESID 589 (T): CB 69.693 69.693 68.777 0.916 RESID 590 (I): N 123.158 123.158 116.892 6.266 RESID 590 (I): CA 61.524 61.524 59.412 2.112 RESID 590 (I): CB 38.402 38.402 35.824 2.578 RESID 590 (I): H 8.028 8.028 7.829 0.199 RESID 591 (A): HA 4.180 4.180 4.198 -0.018 RESID 591 (A): C 178.457 178.457 178.242 0.215 RESID 591 (A): CA 53.569 53.569 54.045 -0.476 RESID 591 (A): CB 18.733 18.733 18.949 -0.216 RESID 592 (S): N 113.507 113.507 113.728 -0.221 RESID 592 (S): HA 4.290 4.290 4.243 0.047 RESID 592 (S): C 174.913 174.913 174.573 0.340 RESID 592 (S): CA 58.992 58.992 59.592 -0.600 RESID 592 (S): CB 63.550 63.550 63.475 0.075 RESID 592 (S): H 7.946 7.946 8.294 -0.348 N HA C CA CB H RESID 431 (A): -7.230 0.094 -0.584 -1.071 0.080 -0.231 RESID 432 (V): 0.554 0.081 0.995 -1.000 1.032 0.386 RESID 433 (Q): -2.204 ----- ----- 1.073 -1.900 0.142 RESID 435 (S): ----- -0.111 3.737 0.123 0.009 ----- RESID 436 (E): -0.441 -0.196 2.068 0.774 0.197 0.232 RESID 437 (L): 1.161 ----- ----- 0.917 0.726 -0.270 RESID 440 (R): ----- -0.612 -1.791 1.182 0.037 ----- RESID 441 (Q): -0.758 -0.673 0.284 -0.113 -1.046 -0.572 RESID 442 (A): -2.936 0.032 2.057 -0.247 0.223 0.358 RESID 443 (I): 4.670 -0.131 -0.215 1.598 0.298 0.405 RESID 444 (F): -0.058 0.123 0.345 -2.441 0.282 0.691 RESID 445 (E): -4.822 0.376 0.647 -1.185 -0.081 0.474 RESID 446 (T): 2.011 0.004 -0.909 -0.317 -0.217 0.431 RESID 447 (L): 0.410 -0.237 0.213 0.947 1.309 1.137 RESID 448 (V): -9.614 0.222 -0.701 -0.071 -0.155 -0.332 RESID 449 (A): 1.451 0.283 1.471 -0.395 0.020 -1.344 RESID 450 (K): -0.006 0.018 0.445 -0.479 -0.707 0.591 RESID 451 (G): 0.282 ----- -2.581 0.673 ----- 0.087 RESID 452 (R): 2.143 -0.197 0.474 1.860 0.520 0.250 RESID 453 (E): -0.720 -0.058 0.574 0.252 0.329 0.116 RESID 454 (L): 0.915 0.098 -0.527 0.511 0.563 -0.074 RESID 455 (L): -2.149 0.080 0.462 0.213 1.735 0.015 RESID 456 (A): 4.462 0.073 0.367 0.584 0.196 1.365 RESID 457 (C): -7.564 1.060 -2.153 -4.232 -0.648 -0.860 RESID 458 (D): -5.430 0.241 -0.249 1.410 1.418 -1.236 RESID 459 (R): -1.123 0.747 0.788 0.625 1.766 0.556 RESID 460 (V): 6.785 0.697 1.422 0.672 0.494 0.942 RESID 461 (I): -6.954 0.864 0.212 -1.296 0.988 0.624 RESID 462 (V): -5.143 -0.164 -1.175 2.038 -0.786 -0.814 RESID 463 (Y): 9.038 -0.403 -0.871 0.053 -0.359 1.489 RESID 464 (A): 3.685 -0.170 0.835 0.298 2.130 0.325 RESID 465 (F): -0.479 0.186 1.040 -2.289 1.085 -0.990 RESID 466 (D): -1.479 -0.084 1.244 -0.327 -2.519 -0.307 RESID 467 (D): -4.052 -0.626 -0.208 -0.022 -0.712 -0.598 RESID 468 (N): -0.520 0.064 -0.735 -0.350 1.833 -0.191 RESID 469 (Y): -1.721 -0.895 1.181 2.665 -1.962 0.015 RESID 470 (V): 4.481 -0.214 ----- 2.752 -2.731 1.102 RESID 471 (G): ----- ----- -2.339 -0.212 ----- ----- RESID 472 (T): 2.599 0.528 0.706 -1.051 0.019 0.179 RESID 473 (V): -2.617 0.422 -0.393 -1.393 -0.816 -0.443 RESID 474 (V): -5.375 0.291 1.173 0.431 -0.166 -0.162 RESID 475 (A): -2.164 -0.129 -0.015 0.129 1.967 0.307 RESID 476 (E): -0.016 0.424 -1.051 -0.510 2.914 -0.129 RESID 477 (S): 0.488 -0.024 1.066 -1.563 -2.016 0.431 RESID 478 (V): 6.232 0.841 -3.111 -1.847 0.754 0.611 RESID 479 (A): 1.424 -0.012 -0.761 -0.512 0.392 0.186 RESID 480 (E): -0.063 -0.113 -0.028 0.553 0.191 -0.068 RESID 481 (G): -0.367 ----- 0.131 0.455 ----- -0.039 RESID 482 (W): -2.715 0.296 ----- -0.933 0.040 -0.216 RESID 483 (P): ----- -0.171 0.041 0.643 0.786 ----- RESID 484 (Q): -1.293 0.557 1.031 -0.043 -0.649 0.061 RESID 485 (A): 7.772 -0.176 -0.736 -0.786 0.664 3.565 RESID 486 (R): 0.094 -0.584 -0.064 2.611 1.321 0.030 RESID 487 (D): 1.054 -0.064 1.263 1.326 -1.262 0.112 RESID 488 (Q): 2.776 -0.382 0.248 2.850 -2.596 0.403 RESID 489 (V): 1.633 0.502 1.974 0.698 -0.034 -0.067 RESID 490 (I): 0.795 0.306 -0.199 1.368 4.635 0.484 RESID 491 (E): 2.653 0.132 -0.584 0.439 -1.791 0.613 RESID 492 (D): 6.555 0.225 ----- -1.606 1.003 1.132 RESID 493 (P): ----- -0.019 0.225 0.575 3.336 ----- RESID 494 (C): -1.164 -0.361 0.214 -1.558 4.291 0.701 RESID 495 (F): -2.744 -0.258 -1.130 3.243 -0.626 -1.445 RESID 496 (R): -0.406 0.312 1.936 0.458 1.594 2.957 RESID 497 (E): -2.214 -0.321 0.579 1.215 -0.063 0.040 RESID 498 (H): -5.114 0.023 ----- -1.767 0.393 0.456 RESID 499 (W): ----- 0.844 -1.266 -3.269 5.242 ----- RESID 500 (V): -0.008 0.115 0.079 1.418 -0.389 0.386 RESID 501 (E): -1.620 0.198 -0.241 -0.468 -0.024 -0.066 RESID 502 (A): -1.572 0.052 1.651 0.275 0.407 0.203 RESID 503 (Y): -0.837 -0.026 -0.394 3.868 1.121 -0.054 RESID 504 (R): 3.963 -0.163 -0.066 0.923 1.200 0.760 RESID 505 (Q): -2.143 -0.019 -0.366 0.021 -0.149 0.028 RESID 506 (G): -0.359 ----- 0.126 1.016 ----- -0.462 RESID 507 (R): 3.649 -0.782 -5.082 2.738 -1.793 0.118 RESID 508 (I): 4.662 0.249 1.677 0.046 0.769 -0.826 RESID 509 (Q): 3.284 0.339 -0.079 -0.395 0.203 0.212 RESID 510 (A): 3.725 -0.881 -1.080 0.239 -0.119 0.382 RESID 511 (T): -0.130 -0.150 0.037 0.325 -1.008 0.267 RESID 512 (T): 6.658 0.715 -1.235 -2.430 0.302 0.475 RESID 513 (D): -5.552 0.052 2.278 0.126 1.458 -0.650 RESID 514 (I): 1.050 -0.388 -0.280 -0.202 0.781 0.373 RESID 515 (F): -0.983 0.116 -0.239 -1.496 -1.196 0.120 RESID 516 (K): 3.534 0.315 -0.503 -1.533 -0.586 -0.678 RESID 517 (A): -0.013 0.021 0.319 0.067 0.868 0.361 RESID 518 (G): -1.891 ----- 0.270 1.583 ----- -0.016 RESID 519 (L): 0.493 0.111 -0.603 -0.443 3.614 0.013 RESID 520 (T): -6.409 0.114 ----- -1.361 0.613 -1.751 RESID 521 (E): 1.088 -0.280 -2.083 -0.649 0.561 -1.350 RESID 522 (C): 3.026 -0.358 0.505 0.386 6.629 -0.034 RESID 523 (H): -4.869 -0.340 0.473 -0.786 -0.593 -0.712 RESID 524 (L): -0.650 0.249 1.390 0.298 0.265 0.800 RESID 525 (N): 1.956 0.043 0.007 0.346 0.033 1.424 RESID 526 (Q): -3.384 0.156 -1.238 -1.316 -0.635 -0.469 RESID 527 (L): -3.129 -0.125 0.213 -0.288 0.267 -0.743 RESID 528 (R): 0.372 0.335 ----- -0.612 0.922 0.144 RESID 529 (P): ----- 0.171 -0.220 0.236 -0.032 ----- RESID 530 (L): -3.082 -0.176 -0.142 -0.493 0.947 -0.300 RESID 531 (K): -1.429 -0.072 -2.481 0.798 -1.756 0.401 RESID 532 (V): -3.365 -0.794 -2.000 0.734 1.467 -0.899 RESID 533 (R): -5.225 -0.209 -0.865 -1.197 0.787 0.358 RESID 534 (A): 0.531 -0.435 1.659 -0.464 4.087 0.451 RESID 535 (N): 0.723 1.045 -2.350 -1.470 1.237 0.364 RESID 536 (L): -4.782 -0.167 -0.303 1.074 -1.569 0.553 RESID 537 (V): 4.775 -0.224 0.907 2.769 1.799 0.947 RESID 538 (V): -7.421 0.890 ----- -1.581 -0.889 -0.060 RESID 539 (P): ----- 0.154 0.006 -0.027 2.308 ----- RESID 540 (M): -7.529 -0.517 -0.666 2.049 0.936 -0.018 RESID 541 (V): 2.777 -0.104 -0.538 1.139 0.317 -0.430 RESID 542 (I): -1.620 -0.088 0.340 0.638 0.560 -0.566 RESID 543 (D): 2.809 -0.031 0.232 0.076 -0.069 1.094 RESID 544 (D): -0.028 -0.108 -0.125 0.175 1.532 0.096 RESID 545 (Q): 0.674 0.007 0.056 -0.471 -0.836 -0.425 RESID 546 (L): -3.237 0.175 -2.262 -0.230 1.085 0.381 RESID 547 (F): 6.604 -0.109 1.501 0.912 0.222 1.004 RESID 548 (G): -0.340 ----- -1.857 1.421 ----- 0.718 RESID 549 (L): -1.691 -0.008 0.436 -1.954 -1.982 1.297 RESID 550 (L): 0.616 0.344 0.716 0.311 -0.997 1.169 RESID 551 (I): -3.262 0.314 0.194 0.738 0.610 0.467 RESID 552 (A): 0.823 0.793 2.211 -0.500 1.686 1.630 RESID 553 (H): -1.874 1.151 1.774 -2.538 2.283 1.048 RESID 554 (Q): 3.346 0.149 -1.110 0.018 1.131 0.423 RESID 555 (A): 6.396 0.184 1.007 0.417 1.183 2.872 RESID 556 (S): -2.431 -0.357 -0.430 1.873 -1.061 0.396 RESID 557 (E): -1.875 ----- ----- 0.479 -0.540 -0.687 RESID 558 (P): ----- -0.263 -1.114 -0.428 0.652 ----- RESID 559 (R): 2.002 -0.569 -2.304 0.323 -0.026 -0.333 RESID 560 (Q): 1.619 0.530 0.804 -0.750 -1.514 -0.156 RESID 561 (W): 6.727 -0.399 -0.098 0.672 -0.859 0.866 RESID 562 (Q): 0.494 0.260 -0.038 -1.105 0.932 1.107 RESID 563 (E): 3.386 -0.127 0.128 1.451 -0.099 0.249 RESID 564 (I): -3.760 0.304 -0.641 -0.389 1.487 0.250 RESID 565 (E): 1.237 -0.060 -1.596 -0.746 0.526 -0.949 RESID 566 (I): -0.585 -0.552 0.813 1.172 0.588 0.433 RESID 567 (D): -0.436 0.072 0.772 0.338 0.039 0.498 RESID 568 (Q): -0.487 0.170 0.456 0.538 1.070 0.442 RESID 569 (F): 4.309 0.199 -0.883 -0.622 2.138 1.201 RESID 570 (S): -2.120 0.173 0.327 -0.353 0.334 0.546 RESID 571 (E): 0.762 0.021 -0.492 0.632 -0.083 0.540 RESID 572 (L): 1.793 -0.013 -0.519 0.468 -0.234 -0.618 RESID 573 (A): 0.232 -0.344 0.926 0.274 1.028 -1.053 RESID 574 (S): 2.636 0.270 0.683 0.569 -0.336 0.121 RESID 575 (T): 1.857 0.095 0.250 0.123 -0.066 1.086 RESID 576 (G): -0.991 ----- -1.455 0.937 ----- 0.959 RESID 577 (S): 0.391 0.125 -1.748 2.120 -0.333 0.837 RESID 578 (L): 3.139 -0.271 0.703 0.321 0.609 0.513 RESID 579 (V): 6.921 ----- ----- -4.692 0.245 1.555 RESID 582 (R): ----- -0.656 -8.650 -0.541 -0.459 ----- RESID 583 (L): -1.810 ----- ----- 2.937 0.764 -1.359 RESID 585 (F): ----- ----- 1.451 -2.272 0.967 ----- RESID 586 (L): -1.773 ----- ----- 1.116 0.201 -0.421 RESID 587 (E): ----- 0.011 1.073 0.609 -0.063 ----- RESID 588 (Q): 5.330 ----- ----- 1.359 1.258 0.458 RESID 589 (T): ----- 0.097 -1.377 -2.341 0.916 ----- RESID 590 (I): 6.266 ----- ----- 2.112 2.578 0.199 RESID 591 (A): ----- -0.018 0.215 -0.476 -0.216 ----- RESID 592 (S): -0.221 0.047 0.340 -0.600 0.075 -0.348 DATA CS_STAT_INFO N RMS: 3.595 ppm Count: 143 Average Difference: -0.116 +/- 3.605 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 152 Average Difference: -0.030 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.411 ppm Count: 141 Average Difference: 0.097 +/- 1.413 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 157 Average Difference: -0.087 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.463 ppm Count: 150 Average Difference: -0.424 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.811 ppm Count: 143 Average Difference: -0.214 +/- 0.785 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 430 (A): N 132.375 132.375 123.882 8.493 RESID 430 (A): CA 51.092 51.092 51.941 -0.849 RESID 430 (A): CB 21.474 21.474 19.623 1.851 RESID 430 (A): H 8.772 8.772 8.727 0.045 RESID 431 (A): N 117.710 117.710 122.337 -4.627 RESID 431 (A): HA 4.346 4.346 4.034 0.312 RESID 431 (A): C 177.537 177.537 177.676 -0.139 RESID 431 (A): CA 52.341 52.341 54.074 -1.733 RESID 431 (A): CB 19.209 19.209 17.792 1.417 RESID 431 (A): H 8.180 8.180 8.063 0.117 RESID 432 (V): N 120.378 120.378 121.605 -1.227 RESID 432 (V): HA 4.045 4.045 4.127 -0.082 RESID 432 (V): C 175.692 175.692 175.960 -0.268 RESID 432 (V): CA 62.172 62.172 61.914 0.258 RESID 432 (V): CB 33.029 33.029 32.417 0.612 RESID 432 (V): H 8.191 8.191 7.935 0.256 RESID 433 (Q): N 124.398 124.398 122.696 1.702 RESID 433 (Q): CA 54.855 54.855 56.102 -1.247 RESID 433 (Q): CB 29.530 29.530 29.297 0.233 RESID 433 (Q): H 8.525 8.525 8.390 0.135 RESID 435 (S): HA 4.074 4.074 4.085 -0.011 RESID 435 (S): C 178.865 178.865 175.635 3.230 RESID 435 (S): CA 60.402 60.402 60.465 -0.063 RESID 435 (S): CB 62.858 62.858 62.382 0.476 RESID 436 (E): N 119.935 119.935 120.099 -0.164 RESID 436 (E): HA 4.309 4.309 4.113 0.196 RESID 436 (E): C 176.654 176.654 177.024 -0.370 RESID 436 (E): CA 56.095 56.095 57.361 -1.266 RESID 436 (E): CB 30.278 30.278 29.649 0.629 RESID 436 (E): H 7.847 7.847 7.512 0.335 RESID 437 (L): N 120.616 120.616 120.787 -0.171 RESID 437 (L): CA 55.492 55.492 54.658 0.834 RESID 437 (L): CB 43.512 43.512 42.219 1.293 RESID 437 (L): H 7.349 7.349 7.791 -0.442 RESID 440 (R): HA 3.274 3.274 3.861 -0.587 RESID 440 (R): C 175.983 175.983 177.729 -1.746 RESID 440 (R): CA 60.018 60.018 58.854 1.164 RESID 440 (R): CB 30.268 30.268 30.270 -0.002 RESID 441 (Q): N 117.801 117.801 118.496 -0.695 RESID 441 (Q): HA 3.804 3.804 4.467 -0.663 RESID 441 (Q): C 178.030 178.030 177.716 0.314 RESID 441 (Q): CA 58.764 58.764 58.726 0.038 RESID 441 (Q): CB 27.434 27.434 28.235 -0.801 RESID 441 (Q): H 8.079 8.079 8.725 -0.646 RESID 442 (A): N 120.194 120.194 122.394 -2.200 RESID 442 (A): HA 4.123 4.123 4.139 -0.016 RESID 442 (A): C 181.577 181.577 179.459 2.118 RESID 442 (A): CA 54.940 54.940 54.979 -0.039 RESID 442 (A): CB 18.705 18.705 18.113 0.592 RESID 442 (A): H 7.914 7.914 7.435 0.479 RESID 443 (I): N 120.712 120.712 115.793 4.919 RESID 443 (I): HA 3.445 3.445 3.594 -0.149 RESID 443 (I): C 177.663 177.663 177.816 -0.153 RESID 443 (I): CA 65.907 65.907 64.180 1.727 RESID 443 (I): CB 37.169 37.169 36.916 0.253 RESID 443 (I): H 7.663 7.663 7.286 0.377 RESID 444 (F): N 119.033 119.033 119.211 -0.178 RESID 444 (F): HA 4.311 4.311 4.148 0.163 RESID 444 (F): C 178.273 178.273 177.932 0.341 RESID 444 (F): CA 58.956 58.956 61.672 -2.716 RESID 444 (F): CB 38.154 38.154 38.028 0.126 RESID 444 (F): H 8.077 8.077 7.480 0.597 RESID 445 (E): N 115.469 115.469 119.458 -3.989 RESID 445 (E): HA 4.399 4.399 4.019 0.380 RESID 445 (E): C 179.822 179.822 179.207 0.615 RESID 445 (E): CA 58.472 58.472 59.648 -1.176 RESID 445 (E): CB 28.797 28.797 29.215 -0.418 RESID 445 (E): H 8.746 8.746 8.359 0.387 RESID 446 (T): N 117.987 117.987 116.254 1.733 RESID 446 (T): HA 4.067 4.067 4.063 0.004 RESID 446 (T): C 175.802 175.802 176.611 -0.809 RESID 446 (T): CA 66.959 66.959 66.790 0.169 RESID 446 (T): CB 68.289 68.289 68.412 -0.123 RESID 446 (T): H 8.139 8.139 7.791 0.348 RESID 447 (L): N 122.061 122.061 120.802 1.259 RESID 447 (L): HA 3.874 3.874 4.280 -0.406 RESID 447 (L): C 179.377 179.377 178.436 0.941 RESID 447 (L): CA 58.858 58.858 57.671 1.187 RESID 447 (L): CB 42.709 42.709 41.585 1.124 RESID 447 (L): H 8.608 8.608 7.737 0.871 RESID 448 (V): N 108.293 108.293 119.890 -11.597 RESID 448 (V): HA 3.973 3.973 3.688 0.285 RESID 448 (V): C 177.414 177.414 178.161 -0.747 RESID 448 (V): CA 64.624 64.624 66.505 -1.881 RESID 448 (V): CB 29.895 29.895 30.952 -1.057 RESID 448 (V): H 7.783 7.783 8.339 -0.556 RESID 449 (A): N 124.901 124.901 122.241 2.660 RESID 449 (A): HA 4.291 4.291 4.002 0.289 RESID 449 (A): C 181.177 181.177 179.221 1.956 RESID 449 (A): CA 55.144 55.144 55.600 -0.456 RESID 449 (A): CB 18.558 18.558 18.298 0.260 RESID 449 (A): H 7.477 7.477 8.935 -1.458 RESID 450 (K): N 118.438 118.438 118.739 -0.301 RESID 450 (K): HA 4.194 4.194 4.032 0.162 RESID 450 (K): C 180.027 180.027 179.202 0.825 RESID 450 (K): CA 58.274 58.274 59.257 -0.983 RESID 450 (K): CB 31.673 31.673 32.370 -0.697 RESID 450 (K): H 8.835 8.835 7.566 1.269 RESID 451 (G): N 108.035 108.035 107.717 0.318 RESID 451 (G): C 173.706 173.706 176.055 -2.349 RESID 451 (G): CA 47.992 47.992 47.212 0.780 RESID 451 (G): H 8.765 8.765 8.617 0.148 RESID 452 (R): N 122.460 122.460 120.062 2.398 RESID 452 (R): HA 4.080 4.080 4.187 -0.107 RESID 452 (R): C 178.863 178.863 177.922 0.941 RESID 452 (R): CA 60.572 60.572 59.017 1.556 RESID 452 (R): CB 30.407 30.407 29.979 0.428 RESID 452 (R): H 8.272 8.272 8.047 0.225 RESID 453 (E): N 119.784 119.784 119.707 0.077 RESID 453 (E): HA 4.096 4.096 4.210 -0.114 RESID 453 (E): C 178.778 178.778 178.625 0.153 RESID 453 (E): CA 59.023 59.023 58.131 0.892 RESID 453 (E): CB 30.241 30.241 29.706 0.534 RESID 453 (E): H 7.894 7.894 7.810 0.084 RESID 454 (L): N 119.313 119.313 118.340 0.973 RESID 454 (L): HA 4.171 4.171 4.072 0.099 RESID 454 (L): C 178.457 178.457 178.949 -0.492 RESID 454 (L): CA 57.869 57.869 57.338 0.531 RESID 454 (L): CB 42.922 42.922 42.231 0.691 RESID 454 (L): H 8.328 8.328 8.366 -0.038 RESID 455 (L): N 113.192 113.192 115.714 -2.522 RESID 455 (L): HA 4.380 4.380 4.301 0.079 RESID 455 (L): C 176.795 176.795 176.587 0.208 RESID 455 (L): CA 54.643 54.643 54.449 0.195 RESID 455 (L): CB 43.897 43.897 42.081 1.816 RESID 455 (L): H 7.424 7.424 7.470 -0.046 RESID 456 (A): N 124.175 124.175 119.395 4.780 RESID 456 (A): HA 4.244 4.244 4.164 0.080 RESID 456 (A): C 177.051 177.051 176.966 0.085 RESID 456 (A): CA 52.975 52.975 52.365 0.610 RESID 456 (A): CB 16.514 16.514 16.317 0.197 RESID 456 (A): H 8.573 8.573 7.354 1.219 RESID 457 (C): N 111.282 111.282 118.311 -7.029 RESID 457 (C): HA 5.592 5.592 4.600 0.992 RESID 457 (C): C 172.935 172.935 175.580 -2.645 RESID 457 (C): CA 54.876 54.876 58.286 -3.410 RESID 457 (C): CB 29.887 29.887 29.018 0.869 RESID 457 (C): H 7.000 7.000 7.814 -0.814 RESID 458 (D): N 117.373 117.373 121.391 -4.018 RESID 458 (D): HA 4.834 4.834 4.624 0.210 RESID 458 (D): C 175.463 175.463 175.836 -0.373 RESID 458 (D): CA 57.972 57.972 56.565 1.407 RESID 458 (D): CB 42.753 42.753 41.479 1.274 RESID 458 (D): H 7.265 7.265 8.514 -1.249 RESID 459 (R): N 117.328 117.328 118.075 -0.747 RESID 459 (R): HA 5.511 5.511 4.952 0.559 RESID 459 (R): C 174.652 174.652 173.717 0.935 RESID 459 (R): CA 55.593 55.593 55.181 0.412 RESID 459 (R): CB 35.294 35.294 33.683 1.611 RESID 459 (R): H 8.099 8.099 7.506 0.593 RESID 460 (V): N 127.029 127.029 120.633 6.396 RESID 460 (V): HA 5.182 5.182 4.463 0.719 RESID 460 (V): C 174.538 174.538 172.865 1.673 RESID 460 (V): CA 61.684 61.684 60.603 1.081 RESID 460 (V): CB 35.157 35.157 34.477 0.680 RESID 460 (V): H 9.215 9.215 8.352 0.863 RESID 461 (I): N 118.191 118.191 124.845 -6.654 RESID 461 (I): HA 5.269 5.269 4.358 0.911 RESID 461 (I): C 174.436 174.436 174.214 0.222 RESID 461 (I): CA 58.897 58.897 60.368 -1.472 RESID 461 (I): CB 41.973 41.973 40.612 1.361 RESID 461 (I): H 9.051 9.051 8.440 0.611 RESID 462 (V): N 119.036 119.036 123.185 -4.149 RESID 462 (V): HA 4.218 4.218 4.472 -0.254 RESID 462 (V): C 173.040 173.040 174.115 -1.075 RESID 462 (V): CA 62.382 62.382 61.238 1.144 RESID 462 (V): CB 33.016 33.016 34.523 -1.507 RESID 462 (V): H 7.266 7.266 8.070 -0.804 RESID 463 (Y): N 131.813 131.813 123.046 8.767 RESID 463 (Y): HA 4.634 4.634 5.171 -0.537 RESID 463 (Y): C 172.062 172.062 172.789 -0.727 RESID 463 (Y): CA 54.971 54.971 54.737 0.234 RESID 463 (Y): CB 40.572 40.572 41.430 -0.858 RESID 463 (Y): H 8.796 8.796 7.431 1.365 RESID 464 (A): N 127.309 127.309 120.858 6.451 RESID 464 (A): HA 3.810 3.810 4.317 -0.507 RESID 464 (A): C 176.605 176.605 175.780 0.825 RESID 464 (A): CA 50.931 50.931 49.725 1.206 RESID 464 (A): CB 21.945 21.945 20.789 1.156 RESID 464 (A): H 8.423 8.423 8.186 0.237 RESID 465 (F): N 119.567 119.567 121.769 -2.202 RESID 465 (F): HA 4.635 4.635 4.455 0.180 RESID 465 (F): C 176.576 176.576 175.549 1.027 RESID 465 (F): CA 57.430 57.430 59.973 -2.543 RESID 465 (F): CB 41.434 41.434 40.173 1.261 RESID 465 (F): H 7.687 7.687 8.893 -1.206 RESID 466 (D): N 120.914 120.914 123.732 -2.818 RESID 466 (D): HA 4.699 4.699 4.803 -0.104 RESID 466 (D): C 178.481 178.481 176.967 1.514 RESID 466 (D): CA 51.837 51.837 53.288 -1.451 RESID 466 (D): CB 40.950 40.950 42.475 -1.525 RESID 466 (D): H 7.829 7.829 8.085 -0.256 RESID 467 (D): N 115.889 115.889 119.201 -3.312 RESID 467 (D): HA 4.018 4.018 4.589 -0.571 RESID 467 (D): C 176.022 176.022 175.864 0.158 RESID 467 (D): CA 56.052 56.052 55.885 0.167 RESID 467 (D): CB 40.144 40.144 41.009 -0.865 RESID 467 (D): H 8.138 8.138 8.676 -0.538 RESID 468 (N): N 116.903 116.903 117.754 -0.851 RESID 468 (N): HA 4.954 4.954 4.843 0.111 RESID 468 (N): C 174.155 174.155 174.923 -0.768 RESID 468 (N): CA 52.052 52.052 52.450 -0.398 RESID 468 (N): CB 39.733 39.733 37.966 1.767 RESID 468 (N): H 8.076 8.076 8.345 -0.269 RESID 469 (Y): N 112.788 112.788 114.911 -2.123 RESID 469 (Y): HA 3.249 3.249 4.196 -0.947 RESID 469 (Y): C 175.377 175.377 174.369 1.008 RESID 469 (Y): CA 61.891 61.891 59.297 2.594 RESID 469 (Y): CB 34.352 34.352 35.934 -1.582 RESID 469 (Y): H 7.785 7.785 7.714 0.071 RESID 470 (V): N 122.718 122.718 117.970 4.748 RESID 470 (V): HA 4.010 4.010 4.219 -0.209 RESID 470 (V): CA 63.699 63.699 60.777 2.922 RESID 470 (V): CB 30.721 30.721 33.631 -2.910 RESID 470 (V): H 8.666 8.666 7.596 1.070 RESID 471 (G): C 170.959 170.959 172.722 -1.763 RESID 471 (G): CA 43.674 43.674 43.877 -0.203 RESID 472 (T): N 118.003 118.003 115.087 2.916 RESID 472 (T): HA 4.931 4.931 4.540 0.391 RESID 472 (T): C 174.282 174.282 174.122 0.160 RESID 472 (T): CA 61.142 61.142 61.788 -0.646 RESID 472 (T): CB 70.941 70.941 70.544 0.397 RESID 472 (T): H 8.150 8.150 7.983 0.167 RESID 473 (V): N 126.802 126.802 129.581 -2.779 RESID 473 (V): HA 4.552 4.552 4.121 0.431 RESID 473 (V): C 175.472 175.472 175.890 -0.418 RESID 473 (V): CA 62.066 62.066 62.678 -0.612 RESID 473 (V): CB 29.572 29.572 29.562 0.010 RESID 473 (V): H 8.740 8.740 9.338 -0.598 RESID 474 (V): N 122.729 122.729 127.515 -4.786 RESID 474 (V): HA 4.394 4.394 3.895 0.499 RESID 474 (V): C 175.653 175.653 174.054 1.599 RESID 474 (V): CA 62.168 62.168 62.347 -0.179 RESID 474 (V): CB 32.041 32.041 32.442 -0.401 RESID 474 (V): H 7.753 7.753 8.303 -0.550 RESID 475 (A): N 117.768 117.768 120.208 -2.440 RESID 475 (A): HA 4.493 4.493 4.640 -0.147 RESID 475 (A): C 174.317 174.317 174.231 0.086 RESID 475 (A): CA 52.144 52.144 51.600 0.544 RESID 475 (A): CB 23.434 23.434 21.178 2.256 RESID 475 (A): H 7.366 7.366 7.018 0.348 RESID 476 (E): N 122.294 122.294 122.379 -0.085 RESID 476 (E): HA 5.143 5.143 4.541 0.602 RESID 476 (E): C 173.452 173.452 174.317 -0.865 RESID 476 (E): CA 55.216 55.216 56.071 -0.855 RESID 476 (E): CB 36.288 36.288 33.037 3.251 RESID 476 (E): H 8.455 8.455 8.504 -0.049 RESID 477 (S): N 121.014 121.014 118.848 2.166 RESID 477 (S): HA 4.910 4.910 5.024 -0.114 RESID 477 (S): C 173.417 173.417 172.207 1.210 RESID 477 (S): CA 56.576 56.576 56.991 -0.415 RESID 477 (S): CB 63.836 63.836 65.064 -1.228 RESID 477 (S): H 8.867 8.867 8.313 0.554 RESID 478 (V): N 128.791 128.791 122.128 6.663 RESID 478 (V): HA 5.361 5.361 4.684 0.677 RESID 478 (V): C 172.729 172.729 174.656 -1.927 RESID 478 (V): CA 58.657 58.657 59.865 -1.208 RESID 478 (V): CB 35.971 35.971 35.563 0.408 RESID 478 (V): H 9.143 9.143 8.346 0.797 RESID 479 (A): N 129.671 129.671 128.117 1.554 RESID 479 (A): HA 4.373 4.373 4.398 -0.025 RESID 479 (A): C 176.732 176.732 177.330 -0.598 RESID 479 (A): CA 52.231 52.231 52.353 -0.122 RESID 479 (A): CB 20.053 20.053 19.894 0.159 RESID 479 (A): H 8.632 8.632 8.457 0.175 RESID 480 (E): N 120.434 120.434 119.560 0.874 RESID 480 (E): HA 4.028 4.028 4.055 -0.027 RESID 480 (E): C 177.151 177.151 176.782 0.369 RESID 480 (E): CA 58.179 58.179 57.247 0.932 RESID 480 (E): CB 29.797 29.797 28.950 0.847 RESID 480 (E): H 8.558 8.558 8.493 0.065 RESID 481 (G): N 110.914 110.914 111.638 -0.724 RESID 481 (G): C 174.073 174.073 173.683 0.390 RESID 481 (G): CA 44.681 44.681 44.206 0.475 RESID 481 (G): H 8.539 8.539 8.501 0.038 RESID 482 (W): N 119.508 119.508 121.930 -2.422 RESID 482 (W): HA 5.290 5.290 5.022 0.268 RESID 482 (W): CA 53.659 53.659 54.185 -0.526 RESID 482 (W): CB 29.487 29.487 29.663 -0.176 RESID 482 (W): H 7.009 7.009 7.163 -0.154 RESID 483 (P): HA 4.426 4.426 4.574 -0.148 RESID 483 (P): C 175.722 175.722 175.565 0.157 RESID 483 (P): CA 63.259 63.259 62.593 0.666 RESID 483 (P): CB 33.238 33.238 32.539 0.699 RESID 484 (Q): N 121.488 121.488 122.341 -0.853 RESID 484 (Q): HA 4.936 4.936 4.358 0.578 RESID 484 (Q): C 176.405 176.405 175.353 1.052 RESID 484 (Q): CA 55.688 55.688 55.635 0.053 RESID 484 (Q): CB 29.565 29.565 30.288 -0.723 RESID 484 (Q): H 8.646 8.646 8.516 0.130 RESID 485 (A): N 133.617 133.617 125.952 7.665 RESID 485 (A): HA 4.340 4.340 4.569 -0.229 RESID 485 (A): C 176.317 176.317 176.394 -0.077 RESID 485 (A): CA 51.289 51.289 52.078 -0.789 RESID 485 (A): CB 20.581 20.581 19.882 0.699 RESID 485 (A): H 11.964 11.964 8.510 3.454 RESID 486 (R): N 119.720 119.720 119.333 0.387 RESID 486 (R): HA 3.300 3.300 4.038 -0.738 RESID 486 (R): C 175.502 175.502 175.565 -0.063 RESID 486 (R): CA 59.200 59.200 56.478 2.722 RESID 486 (R): CB 30.648 30.648 28.419 2.228 RESID 486 (R): H 8.235 8.235 8.242 -0.007 RESID 487 (D): N 119.936 119.936 118.951 0.985 RESID 487 (D): HA 4.141 4.141 4.120 0.021 RESID 487 (D): C 175.557 175.557 174.755 0.802 RESID 487 (D): CA 57.148 57.148 55.824 1.324 RESID 487 (D): CB 39.031 39.031 40.526 -1.495 RESID 487 (D): H 9.023 9.023 9.035 -0.012 RESID 488 (Q): N 119.954 119.954 117.753 2.201 RESID 488 (Q): HA 4.147 4.147 4.564 -0.417 RESID 488 (Q): C 174.993 174.993 174.570 0.423 RESID 488 (Q): CA 57.475 57.475 54.748 2.727 RESID 488 (Q): CB 28.866 28.866 31.379 -2.513 RESID 488 (Q): H 8.200 8.200 7.644 0.556 RESID 489 (V): N 124.202 124.202 118.330 5.872 RESID 489 (V): HA 4.593 4.593 4.521 0.072 RESID 489 (V): C 177.060 177.060 174.538 2.522 RESID 489 (V): CA 61.871 61.871 60.139 1.732 RESID 489 (V): CB 32.575 32.575 33.193 -0.618 RESID 489 (V): H 8.379 8.379 8.374 0.005 RESID 490 (I): N 128.772 128.772 126.811 1.961 RESID 490 (I): HA 4.433 4.433 4.156 0.277 RESID 490 (I): C 174.634 174.634 174.719 -0.085 RESID 490 (I): CA 60.464 60.464 60.603 -0.139 RESID 490 (I): CB 41.025 41.025 38.165 2.860 RESID 490 (I): H 8.952 8.952 8.279 0.673 RESID 491 (E): N 130.867 130.867 128.187 2.680 RESID 491 (E): HA 4.598 4.598 4.458 0.140 RESID 491 (E): C 174.015 174.015 174.598 -0.583 RESID 491 (E): CA 55.930 55.930 55.644 0.286 RESID 491 (E): CB 28.942 28.942 30.589 -1.647 RESID 491 (E): H 9.289 9.289 8.676 0.613 RESID 492 (D): N 130.401 130.401 124.101 6.300 RESID 492 (D): HA 5.210 5.210 4.993 0.217 RESID 492 (D): CA 50.160 50.160 51.583 -1.423 RESID 492 (D): CB 43.965 43.965 42.675 1.290 RESID 492 (D): H 9.437 9.437 8.287 1.150 RESID 493 (P): HA 4.359 4.359 4.357 0.002 RESID 493 (P): C 176.079 176.079 175.869 0.210 RESID 493 (P): CA 63.617 63.617 62.979 0.638 RESID 493 (P): CB 33.300 33.300 30.017 3.283 RESID 494 (C): N 117.251 117.251 118.013 -0.762 RESID 494 (C): HA 4.147 4.147 4.464 -0.317 RESID 494 (C): C 176.789 176.789 176.228 0.561 RESID 494 (C): CA 58.195 58.195 59.810 -1.615 RESID 494 (C): CB 33.343 33.343 29.088 4.255 RESID 494 (C): H 8.806 8.806 8.014 0.792 RESID 495 (F): N 118.785 118.785 120.497 -1.712 RESID 495 (F): HA 4.328 4.328 4.499 -0.171 RESID 495 (F): C 176.529 176.529 177.885 -1.356 RESID 495 (F): CA 63.265 63.265 59.909 3.356 RESID 495 (F): CB 37.239 37.239 37.730 -0.491 RESID 495 (F): H 6.799 6.799 8.089 -1.290 RESID 496 (R): N 118.755 118.755 119.225 -0.470 RESID 496 (R): HA 3.692 3.692 3.400 0.292 RESID 496 (R): C 178.119 178.119 176.401 1.718 RESID 496 (R): CA 58.495 58.495 58.181 0.314 RESID 496 (R): CB 29.942 29.942 28.393 1.549 RESID 496 (R): H 9.000 9.000 6.012 2.988 RESID 497 (E): N 115.895 115.895 118.289 -2.394 RESID 497 (E): HA 3.858 3.858 4.138 -0.280 RESID 497 (E): C 177.981 177.981 177.357 0.624 RESID 497 (E): CA 58.920 58.920 57.887 1.033 RESID 497 (E): CB 29.841 29.841 29.914 -0.073 RESID 497 (E): H 7.849 7.849 7.800 0.049 RESID 498 (H): N 111.119 111.119 116.191 -5.072 RESID 498 (H): HA 4.710 4.710 4.629 0.081 RESID 498 (H): CA 55.904 55.904 57.693 -1.788 RESID 498 (H): CB 30.890 30.890 30.414 0.476 RESID 498 (H): H 7.717 7.717 7.188 0.529 RESID 499 (W): HA 5.476 5.476 4.630 0.846 RESID 499 (W): C 176.398 176.398 177.738 -1.340 RESID 499 (W): CA 58.111 58.111 61.287 -3.176 RESID 499 (W): CB 34.294 34.294 28.873 5.421 RESID 500 (V): N 121.907 121.907 122.167 -0.260 RESID 500 (V): HA 3.421 3.421 3.352 0.069 RESID 500 (V): C 177.163 177.163 177.051 0.112 RESID 500 (V): CA 68.043 68.043 66.701 1.342 RESID 500 (V): CB 31.127 31.127 31.536 -0.409 RESID 500 (V): H 8.071 8.071 7.712 0.359 RESID 501 (E): N 117.634 117.634 119.318 -1.684 RESID 501 (E): HA 4.130 4.130 3.936 0.194 RESID 501 (E): C 178.314 178.314 178.572 -0.258 RESID 501 (E): CA 58.781 58.781 59.276 -0.495 RESID 501 (E): CB 28.631 28.631 28.646 -0.015 RESID 501 (E): H 8.188 8.188 8.321 -0.133 RESID 502 (A): N 120.830 120.830 122.301 -1.471 RESID 502 (A): HA 4.106 4.106 4.061 0.045 RESID 502 (A): C 181.963 181.963 180.249 1.714 RESID 502 (A): CA 54.953 54.953 54.619 0.334 RESID 502 (A): CB 18.558 18.558 18.147 0.411 RESID 502 (A): H 7.996 7.996 7.836 0.160 RESID 503 (Y): N 118.238 118.238 119.317 -1.079 RESID 503 (Y): HA 4.362 4.362 4.390 -0.028 RESID 503 (Y): C 178.723 178.723 179.080 -0.357 RESID 503 (Y): CA 64.148 64.148 60.398 3.750 RESID 503 (Y): CB 39.126 39.126 38.096 1.030 RESID 503 (Y): H 8.665 8.665 8.908 -0.243 RESID 504 (R): N 121.723 121.723 117.770 3.953 RESID 504 (R): HA 3.905 3.905 4.092 -0.187 RESID 504 (R): C 177.714 177.714 177.884 -0.170 RESID 504 (R): CA 59.679 59.679 58.418 1.261 RESID 504 (R): CB 30.495 30.495 29.143 1.352 RESID 504 (R): H 8.824 8.824 8.311 0.513 RESID 505 (Q): N 113.473 113.473 114.690 -1.217 RESID 505 (Q): HA 4.332 4.332 4.385 -0.053 RESID 505 (Q): C 176.403 176.403 176.990 -0.587 RESID 505 (Q): CA 55.387 55.387 55.211 0.176 RESID 505 (Q): CB 28.792 28.792 29.122 -0.330 RESID 505 (Q): H 7.613 7.613 7.561 0.052 RESID 506 (G): N 106.968 106.968 108.460 -1.492 RESID 506 (G): C 174.133 174.133 174.736 -0.603 RESID 506 (G): CA 45.874 45.874 44.988 0.886 RESID 506 (G): H 7.867 7.867 8.221 -0.354 RESID 507 (R): N 123.761 123.761 119.462 4.299 RESID 507 (R): HA 3.717 3.717 4.473 -0.756 RESID 507 (R): C 171.000 171.000 175.555 -4.555 RESID 507 (R): CA 58.285 58.285 55.882 2.403 RESID 507 (R): CB 29.901 29.901 31.300 -1.399 RESID 507 (R): H 7.858 7.858 7.713 0.145 RESID 508 (I): N 119.641 119.641 119.784 -0.143 RESID 508 (I): HA 4.859 4.859 4.564 0.295 RESID 508 (I): C 176.521 176.521 174.491 2.030 RESID 508 (I): CA 59.199 59.199 58.952 0.247 RESID 508 (I): CB 42.573 42.573 41.830 0.743 RESID 508 (I): H 7.180 7.180 8.137 -0.957 RESID 509 (Q): N 125.871 125.871 126.724 -0.853 RESID 509 (Q): HA 4.918 4.918 4.631 0.287 RESID 509 (Q): C 173.750 173.750 173.364 0.386 RESID 509 (Q): CA 54.255 54.255 54.426 -0.171 RESID 509 (Q): CB 32.267 32.267 32.215 0.052 RESID 509 (Q): H 8.536 8.536 8.300 0.236 RESID 510 (A): N 133.952 133.952 130.318 3.634 RESID 510 (A): HA 4.946 4.946 5.960 -1.014 RESID 510 (A): C 175.742 175.742 176.874 -1.132 RESID 510 (A): CA 51.009 51.009 50.910 0.099 RESID 510 (A): CB 21.245 21.245 21.083 0.162 RESID 510 (A): H 8.865 8.865 8.602 0.263 RESID 511 (T): N 121.442 121.442 122.228 -0.786 RESID 511 (T): HA 4.652 4.652 4.727 -0.075 RESID 511 (T): C 174.487 174.487 175.031 -0.544 RESID 511 (T): CA 62.152 62.152 61.392 0.760 RESID 511 (T): CB 69.678 69.678 70.867 -1.189 RESID 511 (T): H 9.368 9.368 9.014 0.354 RESID 512 (T): N 126.491 126.491 115.698 10.793 RESID 512 (T): HA 4.706 4.706 4.093 0.613 RESID 512 (T): C 173.054 173.054 174.591 -1.537 RESID 512 (T): CA 63.609 63.609 64.647 -1.038 RESID 512 (T): CB 69.408 69.408 69.243 0.165 RESID 512 (T): H 8.829 8.829 8.267 0.562 RESID 513 (D): N 113.706 113.706 120.712 -7.006 RESID 513 (D): HA 5.022 5.022 4.964 0.058 RESID 513 (D): C 179.097 179.097 176.980 2.117 RESID 513 (D): CA 52.164 52.164 52.015 0.149 RESID 513 (D): CB 42.331 42.331 40.789 1.542 RESID 513 (D): H 7.272 7.272 7.972 -0.700 RESID 514 (I): N 123.327 123.327 122.151 1.176 RESID 514 (I): HA 3.636 3.636 4.024 -0.388 RESID 514 (I): C 175.769 175.769 176.099 -0.330 RESID 514 (I): CA 63.545 63.545 63.787 -0.242 RESID 514 (I): CB 38.180 38.180 37.397 0.783 RESID 514 (I): H 8.916 8.916 8.366 0.550 RESID 515 (F): N 117.344 117.344 118.282 -0.938 RESID 515 (F): HA 4.517 4.517 4.430 0.087 RESID 515 (F): C 176.514 176.514 176.698 -0.184 RESID 515 (F): CA 58.401 58.401 59.967 -1.566 RESID 515 (F): CB 37.600 37.600 38.889 -1.289 RESID 515 (F): H 8.154 8.154 8.035 0.119 RESID 516 (K): N 120.351 120.351 116.959 3.392 RESID 516 (K): HA 4.715 4.715 4.397 0.318 RESID 516 (K): C 175.486 175.486 175.932 -0.446 RESID 516 (K): CA 54.831 54.831 56.307 -1.476 RESID 516 (K): CB 33.581 33.581 33.938 -0.357 RESID 516 (K): H 7.634 7.634 8.306 -0.672 RESID 517 (A): N 122.264 122.264 122.313 -0.049 RESID 517 (A): HA 4.561 4.561 4.513 0.048 RESID 517 (A): C 176.799 176.799 176.465 0.334 RESID 517 (A): CA 51.980 51.980 51.921 0.059 RESID 517 (A): CB 20.779 20.779 19.744 1.035 RESID 517 (A): H 7.552 7.552 7.124 0.428 RESID 518 (G): N 110.102 110.102 112.041 -1.939 RESID 518 (G): C 175.260 175.260 175.273 -0.013 RESID 518 (G): CA 46.252 46.252 44.540 1.712 RESID 518 (G): H 8.499 8.499 8.520 -0.021 RESID 519 (L): N 120.980 120.980 120.815 0.165 RESID 519 (L): HA 4.285 4.285 4.132 0.153 RESID 519 (L): C 176.687 176.687 177.049 -0.362 RESID 519 (L): CA 54.291 54.291 54.910 -0.619 RESID 519 (L): CB 42.942 42.942 39.410 3.532 RESID 519 (L): H 8.418 8.418 8.468 -0.050 RESID 520 (T): N 107.429 107.429 116.163 -8.734 RESID 520 (T): HA 4.420 4.420 4.250 0.170 RESID 520 (T): CA 60.231 60.231 62.180 -1.949 RESID 520 (T): CB 71.205 71.205 69.625 1.580 RESID 520 (T): H 6.149 6.149 7.976 -1.827 RESID 521 (E): N 118.700 118.700 119.797 -1.097 RESID 521 (E): HA 4.173 4.173 4.330 -0.157 RESID 521 (E): C 176.567 176.567 178.587 -2.020 RESID 521 (E): CA 57.220 57.220 57.699 -0.479 RESID 521 (E): CB 30.353 30.353 29.723 0.630 RESID 521 (E): H 7.290 7.290 8.769 -1.479 RESID 522 (C): N 121.185 121.185 117.181 4.004 RESID 522 (C): HA 4.139 4.139 4.419 -0.280 RESID 522 (C): C 177.769 177.769 177.271 0.498 RESID 522 (C): CA 61.379 61.379 61.132 0.248 RESID 522 (C): CB 32.851 32.851 26.397 6.454 RESID 522 (C): H 8.218 8.218 8.445 -0.227 RESID 523 (H): N 117.000 117.000 121.901 -4.901 RESID 523 (H): HA 3.796 3.796 4.142 -0.346 RESID 523 (H): C 177.832 177.832 177.030 0.802 RESID 523 (H): CA 59.058 59.058 60.004 -0.946 RESID 523 (H): CB 28.841 28.841 29.584 -0.743 RESID 523 (H): H 7.333 7.333 8.211 -0.878 RESID 524 (L): N 117.403 117.403 118.016 -0.613 RESID 524 (L): HA 3.792 3.792 3.525 0.267 RESID 524 (L): C 180.184 180.184 178.667 1.517 RESID 524 (L): CA 58.223 58.223 57.986 0.237 RESID 524 (L): CB 41.482 41.482 41.225 0.257 RESID 524 (L): H 8.582 8.582 8.491 0.091 RESID 525 (N): N 118.149 118.149 115.416 2.733 RESID 525 (N): HA 4.534 4.534 4.532 0.002 RESID 525 (N): C 177.023 177.023 176.352 0.671 RESID 525 (N): CA 55.784 55.784 55.322 0.462 RESID 525 (N): CB 38.017 38.017 38.072 -0.055 RESID 525 (N): H 9.226 9.226 7.850 1.376 RESID 526 (Q): N 115.619 115.619 118.799 -3.180 RESID 526 (Q): HA 4.358 4.358 4.209 0.149 RESID 526 (Q): C 175.801 175.801 176.978 -1.177 RESID 526 (Q): CA 57.008 57.008 58.168 -1.160 RESID 526 (Q): CB 28.586 28.586 29.385 -0.799 RESID 526 (Q): H 7.290 7.290 7.574 -0.283 RESID 527 (L): N 115.651 115.651 119.092 -3.441 RESID 527 (L): HA 4.130 4.130 4.216 -0.086 RESID 527 (L): C 178.587 178.587 178.453 0.134 RESID 527 (L): CA 55.568 55.568 56.127 -0.558 RESID 527 (L): CB 42.148 42.148 41.924 0.224 RESID 527 (L): H 6.944 6.944 7.815 -0.871 RESID 528 (R): N 121.110 121.110 120.584 0.526 RESID 528 (R): HA 4.310 4.310 3.981 0.329 RESID 528 (R): CA 61.278 61.278 61.935 -0.657 RESID 528 (R): CB 28.800 28.800 27.855 0.945 RESID 528 (R): H 8.246 8.246 8.240 0.006 RESID 529 (P): HA 4.432 4.432 4.242 0.190 RESID 529 (P): C 177.119 177.119 177.286 -0.167 RESID 529 (P): CA 65.500 65.500 65.169 0.331 RESID 529 (P): CB 31.079 31.079 31.219 -0.140 RESID 530 (L): N 113.140 113.140 116.175 -3.035 RESID 530 (L): HA 4.186 4.186 4.406 -0.220 RESID 530 (L): C 176.839 176.839 177.067 -0.228 RESID 530 (L): CA 54.360 54.360 54.594 -0.234 RESID 530 (L): CB 42.962 42.962 42.196 0.766 RESID 530 (L): H 6.908 6.908 7.460 -0.552 RESID 531 (K): N 114.250 114.250 115.961 -1.711 RESID 531 (K): HA 3.881 3.881 3.966 -0.085 RESID 531 (K): C 173.063 173.063 175.574 -2.511 RESID 531 (K): CA 57.573 57.573 56.747 0.826 RESID 531 (K): CB 28.802 28.802 30.596 -1.794 RESID 531 (K): H 8.120 8.120 7.832 0.288 RESID 532 (V): N 115.759 115.759 119.169 -3.410 RESID 532 (V): HA 3.000 3.000 3.802 -0.802 RESID 532 (V): C 174.337 174.337 176.050 -1.713 RESID 532 (V): CA 64.525 64.525 63.793 0.732 RESID 532 (V): CB 32.785 32.785 30.960 1.825 RESID 532 (V): H 6.477 6.477 7.422 -0.945 RESID 533 (R): N 123.594 123.594 128.401 -4.807 RESID 533 (R): HA 4.457 4.457 4.653 -0.196 RESID 533 (R): C 173.662 173.662 174.516 -0.854 RESID 533 (R): CA 53.844 53.844 55.136 -1.292 RESID 533 (R): CB 31.242 31.242 30.357 0.885 RESID 533 (R): H 8.917 8.917 8.041 0.876 RESID 534 (A): N 123.107 123.107 122.625 0.482 RESID 534 (A): HA 4.663 4.663 5.108 -0.445 RESID 534 (A): C 176.608 176.608 174.940 1.668 RESID 534 (A): CA 51.456 51.456 51.941 -0.485 RESID 534 (A): CB 25.134 25.134 20.968 4.166 RESID 534 (A): H 8.338 8.338 7.761 0.577 RESID 535 (N): N 117.841 117.841 117.136 0.705 RESID 535 (N): HA 6.000 6.000 4.966 1.034 RESID 535 (N): C 170.841 170.841 173.148 -2.307 RESID 535 (N): CA 52.258 52.258 53.708 -1.450 RESID 535 (N): CB 42.060 42.060 40.775 1.285 RESID 535 (N): H 9.052 9.052 8.700 0.352 RESID 536 (L): N 123.199 123.199 127.673 -4.474 RESID 536 (L): HA 4.667 4.667 4.795 -0.128 RESID 536 (L): C 173.345 173.345 173.567 -0.222 RESID 536 (L): CA 54.258 54.258 53.206 1.052 RESID 536 (L): CB 43.282 43.282 45.006 -1.724 RESID 536 (L): H 8.163 8.163 7.688 0.475 RESID 537 (V): N 128.390 128.390 123.724 4.666 RESID 537 (V): HA 4.428 4.428 4.455 -0.027 RESID 537 (V): C 174.411 174.411 173.609 0.802 RESID 537 (V): CA 62.112 62.112 59.853 2.259 RESID 537 (V): CB 34.747 34.747 33.485 1.262 RESID 537 (V): H 8.881 8.881 7.817 1.064 RESID 538 (V): N 118.758 118.758 126.156 -7.398 RESID 538 (V): HA 5.360 5.360 4.432 0.928 RESID 538 (V): CA 56.783 56.783 58.593 -1.810 RESID 538 (V): CB 33.069 33.069 33.474 -0.405 RESID 538 (V): H 8.456 8.456 8.054 0.402 RESID 539 (P): HA 4.832 4.832 4.542 0.290 RESID 539 (P): C 175.835 175.835 175.794 0.041 RESID 539 (P): CA 62.909 62.909 63.463 -0.554 RESID 539 (P): CB 34.483 34.483 31.944 2.539 RESID 540 (M): N 116.774 116.774 124.217 -7.443 RESID 540 (M): HA 4.372 4.372 4.840 -0.468 RESID 540 (M): C 173.982 173.982 174.836 -0.854 RESID 540 (M): CA 55.763 55.763 53.601 2.162 RESID 540 (M): CB 35.394 35.394 34.247 1.147 RESID 540 (M): H 8.212 8.212 8.200 0.012 RESID 541 (V): N 127.382 127.382 125.094 2.288 RESID 541 (V): HA 4.851 4.851 4.786 0.065 RESID 541 (V): C 174.789 174.789 174.799 -0.010 RESID 541 (V): CA 61.847 61.847 61.316 0.531 RESID 541 (V): CB 33.092 33.092 33.475 -0.383 RESID 541 (V): H 8.342 8.342 8.697 -0.355 RESID 542 (I): N 126.100 126.100 125.819 0.281 RESID 542 (I): HA 4.225 4.225 4.382 -0.157 RESID 542 (I): C 176.127 176.127 175.819 0.308 RESID 542 (I): CA 60.535 60.535 59.782 0.753 RESID 542 (I): CB 41.569 41.569 41.255 0.314 RESID 542 (I): H 8.687 8.687 9.069 -0.382 RESID 543 (D): N 132.060 132.060 127.905 4.155 RESID 543 (D): HA 4.203 4.203 4.319 -0.116 RESID 543 (D): C 175.231 175.231 175.233 -0.002 RESID 543 (D): CA 55.725 55.725 55.595 0.130 RESID 543 (D): CB 39.705 39.705 39.857 -0.152 RESID 543 (D): H 10.386 10.386 9.009 1.377 RESID 544 (D): N 111.355 111.355 110.088 1.267 RESID 544 (D): HA 4.109 4.109 4.215 -0.106 RESID 544 (D): C 174.479 174.479 174.750 -0.271 RESID 544 (D): CA 55.744 55.744 55.452 0.292 RESID 544 (D): CB 41.048 41.048 39.315 1.733 RESID 544 (D): H 8.812 8.812 8.726 0.086 RESID 545 (Q): N 117.226 117.226 116.975 0.251 RESID 545 (Q): HA 4.582 4.582 4.659 -0.077 RESID 545 (Q): C 174.762 174.762 174.668 0.094 RESID 545 (Q): CA 53.703 53.703 54.090 -0.387 RESID 545 (Q): CB 31.687 31.687 32.222 -0.535 RESID 545 (Q): H 7.884 7.884 8.526 -0.642 RESID 546 (L): N 123.783 123.783 127.852 -4.069 RESID 546 (L): HA 4.590 4.590 4.456 0.134 RESID 546 (L): C 174.041 174.041 176.283 -2.242 RESID 546 (L): CA 55.029 55.029 55.536 -0.507 RESID 546 (L): CB 42.361 42.361 41.157 1.204 RESID 546 (L): H 9.175 9.175 8.801 0.374 RESID 547 (F): N 132.161 132.161 125.052 7.109 RESID 547 (F): HA 4.564 4.564 4.639 -0.075 RESID 547 (F): C 176.063 176.063 174.796 1.267 RESID 547 (F): CA 59.445 59.445 58.248 1.197 RESID 547 (F): CB 41.069 41.069 40.691 0.378 RESID 547 (F): H 8.925 8.925 8.122 0.803 RESID 548 (G): N 103.713 103.713 104.061 -0.348 RESID 548 (G): C 169.176 169.176 170.975 -1.799 RESID 548 (G): CA 45.906 45.906 44.434 1.472 RESID 548 (G): H 8.025 8.025 7.268 0.757 RESID 549 (L): N 117.457 117.457 119.051 -1.594 RESID 549 (L): HA 4.872 4.872 4.804 0.068 RESID 549 (L): C 174.008 174.008 173.651 0.357 RESID 549 (L): CA 52.697 52.697 54.489 -1.792 RESID 549 (L): CB 44.641 44.641 46.720 -2.079 RESID 549 (L): H 8.738 8.738 7.405 1.333 RESID 550 (L): N 127.533 127.533 127.497 0.036 RESID 550 (L): HA 4.920 4.920 4.612 0.308 RESID 550 (L): C 175.162 175.162 174.800 0.362 RESID 550 (L): CA 53.922 53.922 53.590 0.332 RESID 550 (L): CB 42.857 42.857 43.330 -0.473 RESID 550 (L): H 9.078 9.078 7.819 1.259 RESID 551 (I): N 123.427 123.427 122.821 0.606 RESID 551 (I): HA 5.332 5.332 5.155 0.177 RESID 551 (I): C 174.056 174.056 173.948 0.108 RESID 551 (I): CA 59.702 59.702 58.519 1.183 RESID 551 (I): CB 41.568 41.568 40.359 1.209 RESID 551 (I): H 8.382 8.382 7.887 0.495 RESID 552 (A): N 129.153 129.153 127.065 2.088 RESID 552 (A): HA 5.130 5.130 4.272 0.858 RESID 552 (A): C 176.892 176.892 174.506 2.386 RESID 552 (A): CA 49.481 49.481 50.119 -0.638 RESID 552 (A): CB 22.936 22.936 21.640 1.296 RESID 552 (A): H 9.245 9.245 7.447 1.798 RESID 553 (H): N 117.481 117.481 117.676 -0.195 RESID 553 (H): HA 5.879 5.879 4.667 1.212 RESID 553 (H): C 175.709 175.709 173.646 2.063 RESID 553 (H): CA 52.575 52.575 55.419 -2.844 RESID 553 (H): CB 36.391 36.391 33.548 2.843 RESID 553 (H): H 9.584 9.584 8.332 1.252 RESID 554 (Q): N 125.534 125.534 120.926 4.608 RESID 554 (Q): HA 4.604 4.604 4.526 0.078 RESID 554 (Q): C 174.647 174.647 175.854 -1.207 RESID 554 (Q): CA 55.753 55.753 55.091 0.662 RESID 554 (Q): CB 30.350 30.350 28.989 1.361 RESID 554 (Q): H 9.240 9.240 8.879 0.361 RESID 555 (A): N 135.281 135.281 128.963 6.318 RESID 555 (A): HA 4.543 4.543 4.179 0.364 RESID 555 (A): C 177.707 177.707 177.126 0.581 RESID 555 (A): CA 53.062 53.062 53.252 -0.190 RESID 555 (A): CB 19.238 19.238 17.771 1.467 RESID 555 (A): H 11.446 11.446 8.546 2.900 RESID 556 (S): N 110.784 110.784 113.287 -2.503 RESID 556 (S): HA 4.190 4.190 4.568 -0.378 RESID 556 (S): C 174.538 174.538 175.198 -0.660 RESID 556 (S): CA 60.691 60.691 59.020 1.671 RESID 556 (S): CB 63.729 63.729 64.681 -0.952 RESID 556 (S): H 8.106 8.106 7.533 0.573 RESID 557 (E): N 118.812 118.812 119.960 -1.148 RESID 557 (E): CA 53.779 53.779 53.400 0.379 RESID 557 (E): CB 30.585 30.585 32.502 -1.917 RESID 557 (E): H 7.380 7.380 8.313 -0.933 RESID 558 (P): HA 4.290 4.290 4.672 -0.382 RESID 558 (P): C 175.238 175.238 176.268 -1.030 RESID 558 (P): CA 62.733 62.733 63.247 -0.514 RESID 558 (P): CB 32.892 32.892 32.279 0.613 RESID 559 (R): N 121.705 121.705 119.043 2.662 RESID 559 (R): HA 3.949 3.949 4.441 -0.492 RESID 559 (R): C 171.339 171.339 173.441 -2.102 RESID 559 (R): CA 55.522 55.522 55.174 0.348 RESID 559 (R): CB 33.266 33.266 33.258 0.008 RESID 559 (R): H 8.106 8.106 8.432 -0.326 RESID 560 (Q): N 125.611 125.611 122.241 3.370 RESID 560 (Q): HA 4.386 4.386 3.740 0.646 RESID 560 (Q): C 175.691 175.691 174.388 1.303 RESID 560 (Q): CA 53.655 53.655 54.631 -0.976 RESID 560 (Q): CB 27.650 27.650 29.013 -1.363 RESID 560 (Q): H 8.295 8.295 8.484 -0.189 RESID 561 (W): N 132.619 132.619 127.405 5.214 RESID 561 (W): HA 4.449 4.449 4.725 -0.276 RESID 561 (W): C 176.089 176.089 175.936 0.153 RESID 561 (W): CA 56.370 56.370 56.141 0.229 RESID 561 (W): CB 28.641 28.641 29.207 -0.566 RESID 561 (W): H 7.899 7.899 7.121 0.778 RESID 562 (Q): N 124.398 124.398 124.152 0.246 RESID 562 (Q): HA 4.465 4.465 4.217 0.248 RESID 562 (Q): C 177.060 177.060 177.242 -0.182 RESID 562 (Q): CA 54.712 54.712 55.728 -1.016 RESID 562 (Q): CB 30.536 30.536 29.593 0.943 RESID 562 (Q): H 9.714 9.714 8.568 1.146 RESID 563 (E): N 124.299 124.299 121.410 2.889 RESID 563 (E): HA 3.913 3.913 4.070 -0.157 RESID 563 (E): C 178.669 178.669 178.588 0.081 RESID 563 (E): CA 61.261 61.261 59.448 1.813 RESID 563 (E): CB 29.246 29.246 29.190 0.056 RESID 563 (E): H 9.197 9.197 8.986 0.211 RESID 564 (I): N 115.325 115.325 119.005 -3.680 RESID 564 (I): HA 4.217 4.217 3.852 0.365 RESID 564 (I): C 177.495 177.495 178.173 -0.678 RESID 564 (I): CA 63.396 63.396 64.751 -1.355 RESID 564 (I): CB 37.815 37.815 37.475 0.340 RESID 564 (I): H 8.482 8.482 8.114 0.368 RESID 565 (E): N 121.151 121.151 119.723 1.428 RESID 565 (E): HA 4.014 4.014 4.037 -0.023 RESID 565 (E): C 178.136 178.136 179.103 -0.967 RESID 565 (E): CA 58.734 58.734 59.620 -0.886 RESID 565 (E): CB 29.617 29.617 28.936 0.682 RESID 565 (E): H 6.700 6.700 7.676 -0.976 RESID 566 (I): N 119.835 119.835 120.986 -1.151 RESID 566 (I): HA 3.450 3.450 3.894 -0.444 RESID 566 (I): C 178.664 178.664 177.800 0.864 RESID 566 (I): CA 66.463 66.463 65.706 0.757 RESID 566 (I): CB 38.360 38.360 37.754 0.606 RESID 566 (I): H 8.122 8.122 7.664 0.458 RESID 567 (D): N 120.402 120.402 120.370 0.032 RESID 567 (D): HA 4.372 4.372 4.351 0.021 RESID 567 (D): C 179.395 179.395 179.147 0.248 RESID 567 (D): CA 57.846 57.846 57.584 0.262 RESID 567 (D): CB 40.610 40.610 39.893 0.717 RESID 567 (D): H 8.503 8.503 8.034 0.469 RESID 568 (Q): N 118.044 118.044 119.068 -1.024 RESID 568 (Q): HA 4.147 4.147 4.060 0.087 RESID 568 (Q): C 179.163 179.163 178.553 0.610 RESID 568 (Q): CA 59.243 59.243 58.463 0.780 RESID 568 (Q): CB 29.668 29.668 28.206 1.462 RESID 568 (Q): H 8.273 8.273 7.892 0.381 RESID 569 (F): N 124.363 124.363 120.194 4.169 RESID 569 (F): HA 4.303 4.303 4.129 0.174 RESID 569 (F): C 177.052 177.052 177.903 -0.851 RESID 569 (F): CA 61.230 61.230 61.609 -0.379 RESID 569 (F): CB 40.614 40.614 38.494 2.120 RESID 569 (F): H 8.962 8.962 8.130 0.832 RESID 570 (S): N 113.474 113.474 115.602 -2.128 RESID 570 (S): HA 4.353 4.353 4.138 0.215 RESID 570 (S): C 177.332 177.332 176.857 0.475 RESID 570 (S): CA 61.727 61.727 62.506 -0.779 RESID 570 (S): CB 62.752 62.752 62.586 0.166 RESID 570 (S): H 8.880 8.880 8.544 0.336 RESID 571 (E): N 122.935 122.935 122.271 0.664 RESID 571 (E): HA 4.151 4.151 4.146 0.005 RESID 571 (E): C 178.900 178.900 179.364 -0.464 RESID 571 (E): CA 59.404 59.404 58.694 0.710 RESID 571 (E): CB 29.340 29.340 29.529 -0.189 RESID 571 (E): H 8.251 8.251 7.753 0.498 RESID 572 (L): N 123.239 123.239 121.487 1.752 RESID 572 (L): HA 4.040 4.040 4.064 -0.024 RESID 572 (L): C 178.222 178.222 178.723 -0.501 RESID 572 (L): CA 58.316 58.316 57.768 0.548 RESID 572 (L): CB 41.446 41.446 41.720 -0.274 RESID 572 (L): H 7.811 7.811 8.483 -0.672 RESID 573 (A): N 120.107 120.107 120.021 0.086 RESID 573 (A): HA 3.704 3.704 4.042 -0.338 RESID 573 (A): C 180.552 180.552 179.663 0.889 RESID 573 (A): CA 55.596 55.596 55.474 0.122 RESID 573 (A): CB 19.404 19.404 18.320 1.084 RESID 573 (A): H 7.636 7.636 8.820 -1.184 RESID 574 (S): N 116.333 116.333 113.145 3.188 RESID 574 (S): HA 4.415 4.415 4.248 0.167 RESID 574 (S): C 177.418 177.418 176.463 0.955 RESID 574 (S): CA 61.750 61.750 61.126 0.624 RESID 574 (S): CB 62.688 62.688 62.533 0.154 RESID 574 (S): H 8.675 8.675 8.582 0.093 RESID 575 (T): N 120.659 120.659 119.204 1.455 RESID 575 (T): HA 4.001 4.001 3.966 0.035 RESID 575 (T): C 177.033 177.033 176.808 0.225 RESID 575 (T): CA 66.835 66.835 67.194 -0.359 RESID 575 (T): CB 68.384 68.384 68.163 0.221 RESID 575 (T): H 8.870 8.870 7.671 1.199 RESID 576 (G): N 108.168 108.168 109.043 -0.875 RESID 576 (G): C 174.221 174.221 175.405 -1.184 RESID 576 (G): CA 47.808 47.808 46.948 0.860 RESID 576 (G): H 8.687 8.687 7.795 0.892 RESID 577 (S): N 118.111 118.111 117.767 0.344 RESID 577 (S): HA 3.889 3.889 3.749 0.140 RESID 577 (S): C 174.830 174.830 176.565 -1.735 RESID 577 (S): CA 63.606 63.606 61.451 2.155 RESID 577 (S): CB 62.564 62.564 62.927 -0.363 RESID 577 (S): H 8.314 8.314 7.488 0.826 RESID 578 (L): N 122.532 122.532 121.278 1.254 RESID 578 (L): HA 3.785 3.785 4.092 -0.307 RESID 578 (L): C 179.351 179.351 179.312 0.039 RESID 578 (L): CA 58.109 58.109 57.493 0.616 RESID 578 (L): CB 41.837 41.837 41.311 0.526 RESID 578 (L): H 7.841 7.841 7.548 0.293 RESID 579 (V): N 122.455 122.455 119.122 3.333 RESID 579 (V): CA 59.949 59.949 66.253 -6.304 RESID 579 (V): CB 31.167 31.167 31.141 0.026 RESID 579 (V): H 8.789 8.789 7.143 1.646 RESID 582 (R): HA 3.694 3.694 4.216 -0.522 RESID 582 (R): C 170.822 170.822 179.246 -8.424 RESID 582 (R): CA 58.211 58.211 58.865 -0.654 RESID 582 (R): CB 30.031 30.031 30.362 -0.331 RESID 583 (L): N 118.579 118.579 119.482 -0.903 RESID 583 (L): CA 58.995 58.995 57.715 1.280 RESID 583 (L): CB 42.668 42.668 41.901 0.767 RESID 583 (L): H 7.100 7.100 8.283 -1.183 RESID 585 (F): C 176.850 176.850 174.663 2.187 RESID 585 (F): CA 54.882 54.882 57.951 -3.069 RESID 585 (F): CB 41.019 41.019 39.873 1.145 RESID 586 (L): N 122.944 122.944 123.303 -0.359 RESID 586 (L): CA 55.891 55.891 56.544 -0.653 RESID 586 (L): CB 42.021 42.021 42.882 -0.861 RESID 586 (L): H 8.147 8.147 8.482 -0.335 RESID 587 (E): HA 4.213 4.213 4.035 0.178 RESID 587 (E): C 176.917 176.917 176.018 0.899 RESID 587 (E): CA 57.437 57.437 57.500 -0.063 RESID 587 (E): CB 30.047 30.047 29.648 0.399 RESID 588 (Q): N 120.604 120.604 116.782 3.822 RESID 588 (Q): CA 57.300 57.300 56.180 1.120 RESID 588 (Q): CB 30.196 30.196 27.430 2.767 RESID 588 (Q): H 8.402 8.402 8.441 -0.039 RESID 589 (T): HA 4.167 4.167 4.323 -0.156 RESID 589 (T): C 174.851 174.851 173.952 0.899 RESID 589 (T): CA 62.959 62.959 62.753 0.206 RESID 589 (T): CB 69.693 69.693 68.486 1.207 RESID 590 (I): N 123.158 123.158 115.135 8.023 RESID 590 (I): CA 61.524 61.524 58.749 2.775 RESID 590 (I): CB 38.402 38.402 40.984 -2.582 RESID 590 (I): H 8.028 8.028 7.102 0.926 RESID 591 (A): HA 4.180 4.180 4.248 -0.068 RESID 591 (A): C 178.457 178.457 178.772 -0.315 RESID 591 (A): CA 53.569 53.569 53.473 0.096 RESID 591 (A): CB 18.733 18.733 18.580 0.153 RESID 592 (S): N 113.507 113.507 113.660 -0.153 RESID 592 (S): HA 4.290 4.290 4.199 0.091 RESID 592 (S): C 174.913 174.913 174.410 0.503 RESID 592 (S): CA 58.992 58.992 60.449 -1.457 RESID 592 (S): CB 63.550 63.550 63.280 0.270 RESID 592 (S): H 7.946 7.946 8.251 -0.305 N HA C CA CB H RESID 431 (A): -4.627 0.312 -0.139 -1.733 1.417 0.117 RESID 432 (V): -1.227 -0.082 -0.268 0.258 0.612 0.256 RESID 433 (Q): 1.702 ----- ----- -1.247 0.233 0.135 RESID 435 (S): ----- -0.011 3.230 -0.063 0.476 ----- RESID 436 (E): -0.164 0.196 -0.370 -1.266 0.629 0.335 RESID 437 (L): -0.171 ----- ----- 0.834 1.293 -0.442 RESID 440 (R): ----- -0.587 -1.746 1.164 -0.002 ----- RESID 441 (Q): -0.695 -0.663 0.314 0.038 -0.801 -0.646 RESID 442 (A): -2.200 -0.016 2.118 -0.039 0.592 0.479 RESID 443 (I): 4.919 -0.149 -0.153 1.727 0.253 0.377 RESID 444 (F): -0.178 0.163 0.341 -2.716 0.126 0.597 RESID 445 (E): -3.989 0.380 0.615 -1.176 -0.418 0.387 RESID 446 (T): 1.733 0.004 -0.809 0.169 -0.123 0.348 RESID 447 (L): 1.259 -0.406 0.941 1.187 1.124 0.871 RESID 448 (V): -11.597 0.285 -0.747 -1.881 -1.057 -0.556 RESID 449 (A): 2.660 0.289 1.956 -0.456 0.260 -1.458 RESID 450 (K): -0.301 0.162 0.825 -0.983 -0.697 1.269 RESID 451 (G): 0.318 ----- -2.349 0.780 ----- 0.148 RESID 452 (R): 2.398 -0.107 0.941 1.556 0.428 0.225 RESID 453 (E): 0.077 -0.114 0.153 0.892 0.534 0.084 RESID 454 (L): 0.973 0.099 -0.492 0.531 0.691 -0.038 RESID 455 (L): -2.522 0.079 0.208 0.195 1.816 -0.046 RESID 456 (A): 4.780 0.080 0.085 0.610 0.197 1.219 RESID 457 (C): -7.029 0.992 -2.645 -3.410 0.869 -0.814 RESID 458 (D): -4.018 0.210 -0.373 1.407 1.274 -1.249 RESID 459 (R): -0.747 0.559 0.935 0.412 1.611 0.593 RESID 460 (V): 6.396 0.719 1.673 1.081 0.680 0.863 RESID 461 (I): -6.654 0.911 0.222 -1.472 1.361 0.611 RESID 462 (V): -4.149 -0.254 -1.075 1.144 -1.507 -0.804 RESID 463 (Y): 8.767 -0.537 -0.727 0.234 -0.858 1.365 RESID 464 (A): 6.451 -0.507 0.825 1.206 1.156 0.237 RESID 465 (F): -2.202 0.180 1.027 -2.543 1.261 -1.206 RESID 466 (D): -2.818 -0.104 1.514 -1.451 -1.525 -0.256 RESID 467 (D): -3.312 -0.571 0.158 0.167 -0.865 -0.538 RESID 468 (N): -0.851 0.111 -0.768 -0.398 1.767 -0.269 RESID 469 (Y): -2.123 -0.947 1.008 2.594 -1.582 0.071 RESID 470 (V): 4.748 -0.209 ----- 2.922 -2.910 1.070 RESID 471 (G): ----- ----- -1.763 -0.203 ----- ----- RESID 472 (T): 2.916 0.391 0.160 -0.646 0.397 0.167 RESID 473 (V): -2.779 0.431 -0.418 -0.612 0.010 -0.598 RESID 474 (V): -4.786 0.499 1.599 -0.179 -0.401 -0.550 RESID 475 (A): -2.440 -0.147 0.086 0.544 2.256 0.348 RESID 476 (E): -0.085 0.602 -0.865 -0.855 3.251 -0.049 RESID 477 (S): 2.166 -0.114 1.210 -0.415 -1.228 0.554 RESID 478 (V): 6.663 0.677 -1.927 -1.208 0.408 0.797 RESID 479 (A): 1.554 -0.025 -0.598 -0.122 0.159 0.175 RESID 480 (E): 0.874 -0.027 0.369 0.932 0.847 0.065 RESID 481 (G): -0.724 ----- 0.390 0.475 ----- 0.038 RESID 482 (W): -2.422 0.268 ----- -0.526 -0.176 -0.154 RESID 483 (P): ----- -0.148 0.157 0.666 0.699 ----- RESID 484 (Q): -0.853 0.578 1.052 0.053 -0.723 0.130 RESID 485 (A): 7.665 -0.229 -0.077 -0.789 0.699 3.454 RESID 486 (R): 0.387 -0.738 -0.063 2.722 2.228 -0.007 RESID 487 (D): 0.985 0.021 0.802 1.324 -1.495 -0.012 RESID 488 (Q): 2.201 -0.417 0.423 2.727 -2.513 0.556 RESID 489 (V): 5.872 0.072 2.522 1.732 -0.618 0.005 RESID 490 (I): 1.961 0.277 -0.085 -0.139 2.860 0.673 RESID 491 (E): 2.680 0.140 -0.583 0.286 -1.647 0.613 RESID 492 (D): 6.300 0.217 ----- -1.423 1.290 1.150 RESID 493 (P): ----- 0.002 0.210 0.638 3.283 ----- RESID 494 (C): -0.762 -0.317 0.561 -1.615 4.255 0.792 RESID 495 (F): -1.712 -0.171 -1.356 3.356 -0.491 -1.290 RESID 496 (R): -0.470 0.292 1.718 0.314 1.549 2.988 RESID 497 (E): -2.394 -0.280 0.624 1.033 -0.073 0.049 RESID 498 (H): -5.072 0.081 ----- -1.788 0.476 0.529 RESID 499 (W): ----- 0.846 -1.340 -3.176 5.421 ----- RESID 500 (V): -0.260 0.069 0.112 1.342 -0.409 0.359 RESID 501 (E): -1.684 0.194 -0.258 -0.495 -0.015 -0.133 RESID 502 (A): -1.471 0.045 1.714 0.334 0.411 0.160 RESID 503 (Y): -1.079 -0.028 -0.357 3.750 1.030 -0.243 RESID 504 (R): 3.953 -0.187 -0.170 1.261 1.352 0.513 RESID 505 (Q): -1.217 -0.053 -0.587 0.176 -0.330 0.052 RESID 506 (G): -1.492 ----- -0.603 0.886 ----- -0.354 RESID 507 (R): 4.299 -0.756 -4.555 2.403 -1.399 0.145 RESID 508 (I): -0.143 0.295 2.030 0.247 0.743 -0.957 RESID 509 (Q): -0.853 0.287 0.386 -0.171 0.052 0.236 RESID 510 (A): 3.634 -1.014 -1.132 0.099 0.162 0.263 RESID 511 (T): -0.786 -0.075 -0.544 0.760 -1.189 0.354 RESID 512 (T): 10.793 0.613 -1.537 -1.038 0.165 0.562 RESID 513 (D): -7.006 0.058 2.117 0.149 1.542 -0.700 RESID 514 (I): 1.176 -0.388 -0.330 -0.242 0.783 0.550 RESID 515 (F): -0.938 0.087 -0.184 -1.566 -1.289 0.119 RESID 516 (K): 3.392 0.318 -0.446 -1.476 -0.357 -0.672 RESID 517 (A): -0.049 0.048 0.334 0.059 1.035 0.428 RESID 518 (G): -1.939 ----- -0.013 1.712 ----- -0.021 RESID 519 (L): 0.165 0.153 -0.362 -0.619 3.532 -0.050 RESID 520 (T): -8.734 0.170 ----- -1.949 1.580 -1.827 RESID 521 (E): -1.097 -0.157 -2.020 -0.479 0.630 -1.479 RESID 522 (C): 4.004 -0.280 0.498 0.248 6.454 -0.227 RESID 523 (H): -4.901 -0.346 0.802 -0.946 -0.743 -0.878 RESID 524 (L): -0.613 0.267 1.517 0.237 0.257 0.091 RESID 525 (N): 2.733 0.002 0.671 0.462 -0.055 1.376 RESID 526 (Q): -3.180 0.149 -1.177 -1.160 -0.799 -0.283 RESID 527 (L): -3.441 -0.086 0.134 -0.558 0.224 -0.871 RESID 528 (R): 0.526 0.329 ----- -0.657 0.945 0.006 RESID 529 (P): ----- 0.190 -0.167 0.331 -0.140 ----- RESID 530 (L): -3.035 -0.220 -0.228 -0.234 0.766 -0.552 RESID 531 (K): -1.711 -0.085 -2.511 0.826 -1.794 0.288 RESID 532 (V): -3.410 -0.802 -1.713 0.732 1.825 -0.945 RESID 533 (R): -4.807 -0.196 -0.854 -1.292 0.885 0.876 RESID 534 (A): 0.482 -0.445 1.668 -0.485 4.166 0.577 RESID 535 (N): 0.705 1.034 -2.307 -1.450 1.285 0.352 RESID 536 (L): -4.474 -0.128 -0.222 1.052 -1.724 0.475 RESID 537 (V): 4.666 -0.027 0.802 2.259 1.262 1.064 RESID 538 (V): -7.398 0.928 ----- -1.810 -0.405 0.402 RESID 539 (P): ----- 0.290 0.041 -0.554 2.539 ----- RESID 540 (M): -7.443 -0.468 -0.854 2.162 1.147 0.012 RESID 541 (V): 2.288 0.065 -0.010 0.531 -0.383 -0.355 RESID 542 (I): 0.281 -0.157 0.308 0.753 0.314 -0.382 RESID 543 (D): 4.155 -0.116 -0.002 0.130 -0.152 1.377 RESID 544 (D): 1.267 -0.106 -0.271 0.292 1.733 0.086 RESID 545 (Q): 0.251 -0.077 0.094 -0.387 -0.535 -0.642 RESID 546 (L): -4.069 0.134 -2.242 -0.507 1.204 0.374 RESID 547 (F): 7.109 -0.075 1.267 1.197 0.378 0.803 RESID 548 (G): -0.348 ----- -1.799 1.472 ----- 0.757 RESID 549 (L): -1.594 0.068 0.357 -1.792 -2.079 1.333 RESID 550 (L): 0.036 0.308 0.362 0.332 -0.473 1.259 RESID 551 (I): 0.606 0.177 0.108 1.183 1.209 0.495 RESID 552 (A): 2.088 0.858 2.386 -0.638 1.296 1.798 RESID 553 (H): -0.195 1.212 2.063 -2.844 2.843 1.252 RESID 554 (Q): 4.608 0.078 -1.207 0.662 1.361 0.361 RESID 555 (A): 6.318 0.364 0.581 -0.190 1.467 2.900 RESID 556 (S): -2.503 -0.378 -0.660 1.671 -0.952 0.573 RESID 557 (E): -1.148 ----- ----- 0.379 -1.917 -0.933 RESID 558 (P): ----- -0.382 -1.030 -0.514 0.613 ----- RESID 559 (R): 2.662 -0.492 -2.102 0.348 0.008 -0.326 RESID 560 (Q): 3.370 0.646 1.303 -0.976 -1.363 -0.189 RESID 561 (W): 5.214 -0.276 0.153 0.229 -0.566 0.778 RESID 562 (Q): 0.246 0.248 -0.182 -1.016 0.943 1.146 RESID 563 (E): 2.889 -0.157 0.081 1.813 0.056 0.211 RESID 564 (I): -3.680 0.365 -0.678 -1.355 0.340 0.368 RESID 565 (E): 1.428 -0.023 -0.967 -0.886 0.682 -0.976 RESID 566 (I): -1.151 -0.444 0.864 0.757 0.606 0.458 RESID 567 (D): 0.032 0.021 0.248 0.262 0.717 0.469 RESID 568 (Q): -1.024 0.087 0.610 0.780 1.462 0.381 RESID 569 (F): 4.169 0.174 -0.851 -0.379 2.120 0.832 RESID 570 (S): -2.128 0.215 0.475 -0.779 0.166 0.336 RESID 571 (E): 0.664 0.005 -0.464 0.710 -0.189 0.498 RESID 572 (L): 1.752 -0.024 -0.501 0.548 -0.274 -0.672 RESID 573 (A): 0.086 -0.338 0.889 0.122 1.084 -1.184 RESID 574 (S): 3.188 0.167 0.955 0.624 0.154 0.093 RESID 575 (T): 1.455 0.035 0.225 -0.359 0.221 1.199 RESID 576 (G): -0.875 ----- -1.184 0.860 ----- 0.892 RESID 577 (S): 0.344 0.140 -1.735 2.155 -0.363 0.826 RESID 578 (L): 1.254 -0.307 0.039 0.616 0.526 0.293 RESID 579 (V): 3.333 ----- ----- -6.304 0.026 1.646 RESID 582 (R): ----- -0.522 -8.424 -0.654 -0.331 ----- RESID 583 (L): -0.903 ----- ----- 1.280 0.767 -1.183 RESID 585 (F): ----- ----- 2.187 -3.069 1.145 ----- RESID 586 (L): -0.359 ----- ----- -0.653 -0.861 -0.335 RESID 587 (E): ----- 0.178 0.899 -0.063 0.399 ----- RESID 588 (Q): 3.822 ----- ----- 1.120 2.767 -0.039 RESID 589 (T): ----- -0.156 0.899 0.206 1.207 ----- RESID 590 (I): 8.023 ----- ----- 2.775 -2.582 0.926 RESID 591 (A): ----- -0.068 -0.315 0.096 0.153 ----- RESID 592 (S): -0.153 0.091 0.503 -1.457 0.270 -0.305 DATA CS_STAT_INFO N RMS: 3.658 ppm Count: 143 Average Difference: -0.224 +/- 3.664 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 152 Average Difference: -0.032 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.366 ppm Count: 141 Average Difference: 0.056 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 157 Average Difference: -0.038 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 150 Average Difference: -0.468 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.831 ppm Count: 143 Average Difference: -0.210 +/- 0.807 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 430 (A): N 132.375 132.375 125.476 6.899 RESID 430 (A): CA 51.092 51.092 52.009 -0.917 RESID 430 (A): CB 21.474 21.474 20.998 0.476 RESID 430 (A): H 8.772 8.772 9.768 -0.996 RESID 431 (A): N 117.710 117.710 123.923 -6.213 RESID 431 (A): HA 4.346 4.346 4.570 -0.224 RESID 431 (A): C 177.537 177.537 175.871 1.666 RESID 431 (A): CA 52.341 52.341 51.921 0.420 RESID 431 (A): CB 19.209 19.209 20.181 -0.973 RESID 431 (A): H 8.180 8.180 8.141 0.039 RESID 432 (V): N 120.378 120.378 122.642 -2.264 RESID 432 (V): HA 4.045 4.045 4.162 -0.117 RESID 432 (V): C 175.692 175.692 176.085 -0.393 RESID 432 (V): CA 62.172 62.172 62.058 0.114 RESID 432 (V): CB 33.029 33.029 32.335 0.694 RESID 432 (V): H 8.191 8.191 8.334 -0.143 RESID 433 (Q): N 124.398 124.398 125.211 -0.813 RESID 433 (Q): CA 54.855 54.855 55.678 -0.823 RESID 433 (Q): CB 29.530 29.530 29.515 0.015 RESID 433 (Q): H 8.525 8.525 8.438 0.087 RESID 435 (S): HA 4.074 4.074 4.097 -0.023 RESID 435 (S): C 178.865 178.865 175.685 3.180 RESID 435 (S): CA 60.402 60.402 60.153 0.249 RESID 435 (S): CB 62.858 62.858 62.220 0.638 RESID 436 (E): N 119.935 119.935 121.260 -1.325 RESID 436 (E): HA 4.309 4.309 4.144 0.165 RESID 436 (E): C 176.654 176.654 176.770 -0.116 RESID 436 (E): CA 56.095 56.095 57.962 -1.867 RESID 436 (E): CB 30.278 30.278 30.222 0.056 RESID 436 (E): H 7.847 7.847 7.648 0.199 RESID 437 (L): N 120.616 120.616 120.060 0.556 RESID 437 (L): CA 55.492 55.492 54.670 0.822 RESID 437 (L): CB 43.512 43.512 42.650 0.862 RESID 437 (L): H 7.349 7.349 8.126 -0.777 RESID 440 (R): HA 3.274 3.274 3.903 -0.629 RESID 440 (R): C 175.983 175.983 178.123 -2.140 RESID 440 (R): CA 60.018 60.018 58.875 1.143 RESID 440 (R): CB 30.268 30.268 30.267 0.001 RESID 441 (Q): N 117.801 117.801 118.676 -0.875 RESID 441 (Q): HA 3.804 3.804 4.472 -0.668 RESID 441 (Q): C 178.030 178.030 177.724 0.306 RESID 441 (Q): CA 58.764 58.764 58.618 0.146 RESID 441 (Q): CB 27.434 27.434 28.235 -0.801 RESID 441 (Q): H 8.079 8.079 8.699 -0.620 RESID 442 (A): N 120.194 120.194 122.315 -2.121 RESID 442 (A): HA 4.123 4.123 4.137 -0.014 RESID 442 (A): C 181.577 181.577 179.433 2.144 RESID 442 (A): CA 54.940 54.940 54.903 0.037 RESID 442 (A): CB 18.705 18.705 18.062 0.642 RESID 442 (A): H 7.914 7.914 7.320 0.594 RESID 443 (I): N 120.712 120.712 115.631 5.081 RESID 443 (I): HA 3.445 3.445 3.572 -0.127 RESID 443 (I): C 177.663 177.663 177.735 -0.072 RESID 443 (I): CA 65.907 65.907 64.134 1.773 RESID 443 (I): CB 37.169 37.169 36.842 0.327 RESID 443 (I): H 7.663 7.663 7.240 0.423 RESID 444 (F): N 119.033 119.033 118.968 0.065 RESID 444 (F): HA 4.311 4.311 4.194 0.117 RESID 444 (F): C 178.273 178.273 177.918 0.355 RESID 444 (F): CA 58.956 58.956 61.290 -2.334 RESID 444 (F): CB 38.154 38.154 37.901 0.253 RESID 444 (F): H 8.077 8.077 7.363 0.714 RESID 445 (E): N 115.469 115.469 120.090 -4.621 RESID 445 (E): HA 4.399 4.399 4.091 0.308 RESID 445 (E): C 179.822 179.822 179.190 0.632 RESID 445 (E): CA 58.472 58.472 59.689 -1.217 RESID 445 (E): CB 28.797 28.797 28.882 -0.085 RESID 445 (E): H 8.746 8.746 8.537 0.209 RESID 446 (T): N 117.987 117.987 116.382 1.605 RESID 446 (T): HA 4.067 4.067 4.054 0.013 RESID 446 (T): C 175.802 175.802 176.831 -1.029 RESID 446 (T): CA 66.959 66.959 66.352 0.607 RESID 446 (T): CB 68.289 68.289 68.683 -0.394 RESID 446 (T): H 8.139 8.139 7.695 0.444 RESID 447 (L): N 122.061 122.061 121.505 0.556 RESID 447 (L): HA 3.874 3.874 4.178 -0.304 RESID 447 (L): C 179.377 179.377 178.600 0.777 RESID 447 (L): CA 58.858 58.858 57.642 1.216 RESID 447 (L): CB 42.709 42.709 41.528 1.181 RESID 447 (L): H 8.608 8.608 7.553 1.055 RESID 448 (V): N 108.293 108.293 119.414 -11.121 RESID 448 (V): HA 3.973 3.973 3.636 0.337 RESID 448 (V): C 177.414 177.414 177.744 -0.330 RESID 448 (V): CA 64.624 64.624 66.871 -2.247 RESID 448 (V): CB 29.895 29.895 31.673 -1.778 RESID 448 (V): H 7.783 7.783 8.641 -0.858 RESID 449 (A): N 124.901 124.901 122.106 2.795 RESID 449 (A): HA 4.291 4.291 4.037 0.254 RESID 449 (A): C 181.177 181.177 179.276 1.901 RESID 449 (A): CA 55.144 55.144 55.457 -0.313 RESID 449 (A): CB 18.558 18.558 18.460 0.098 RESID 449 (A): H 7.477 7.477 8.660 -1.183 RESID 450 (K): N 118.438 118.438 118.963 -0.525 RESID 450 (K): HA 4.194 4.194 4.093 0.101 RESID 450 (K): C 180.027 180.027 179.552 0.475 RESID 450 (K): CA 58.274 58.274 59.247 -0.973 RESID 450 (K): CB 31.673 31.673 32.431 -0.758 RESID 450 (K): H 8.835 8.835 7.567 1.268 RESID 451 (G): N 108.035 108.035 107.779 0.256 RESID 451 (G): C 173.706 173.706 176.049 -2.343 RESID 451 (G): CA 47.992 47.992 47.194 0.798 RESID 451 (G): H 8.765 8.765 8.494 0.271 RESID 452 (R): N 122.460 122.460 120.334 2.126 RESID 452 (R): HA 4.080 4.080 4.195 -0.115 RESID 452 (R): C 178.863 178.863 177.977 0.886 RESID 452 (R): CA 60.572 60.572 59.072 1.500 RESID 452 (R): CB 30.407 30.407 29.879 0.528 RESID 452 (R): H 8.272 8.272 8.140 0.132 RESID 453 (E): N 119.784 119.784 119.630 0.154 RESID 453 (E): HA 4.096 4.096 4.159 -0.063 RESID 453 (E): C 178.778 178.778 178.732 0.046 RESID 453 (E): CA 59.023 59.023 58.800 0.223 RESID 453 (E): CB 30.241 30.241 29.843 0.398 RESID 453 (E): H 7.894 7.894 7.846 0.048 RESID 454 (L): N 119.313 119.313 119.274 0.039 RESID 454 (L): HA 4.171 4.171 4.058 0.113 RESID 454 (L): C 178.457 178.457 178.724 -0.267 RESID 454 (L): CA 57.869 57.869 57.534 0.335 RESID 454 (L): CB 42.922 42.922 42.387 0.535 RESID 454 (L): H 8.328 8.328 8.381 -0.053 RESID 455 (L): N 113.192 113.192 115.271 -2.079 RESID 455 (L): HA 4.380 4.380 4.320 0.060 RESID 455 (L): C 176.795 176.795 176.338 0.457 RESID 455 (L): CA 54.643 54.643 54.465 0.178 RESID 455 (L): CB 43.897 43.897 42.276 1.621 RESID 455 (L): H 7.424 7.424 7.465 -0.041 RESID 456 (A): N 124.175 124.175 119.679 4.496 RESID 456 (A): HA 4.244 4.244 4.180 0.064 RESID 456 (A): C 177.051 177.051 176.946 0.105 RESID 456 (A): CA 52.975 52.975 52.437 0.538 RESID 456 (A): CB 16.514 16.514 16.243 0.271 RESID 456 (A): H 8.573 8.573 7.209 1.364 RESID 457 (C): N 111.282 111.282 118.411 -7.129 RESID 457 (C): HA 5.592 5.592 4.584 1.008 RESID 457 (C): C 172.935 172.935 175.409 -2.474 RESID 457 (C): CA 54.876 54.876 59.132 -4.256 RESID 457 (C): CB 29.887 29.887 29.169 0.718 RESID 457 (C): H 7.000 7.000 7.893 -0.893 RESID 458 (D): N 117.373 117.373 121.360 -3.987 RESID 458 (D): HA 4.834 4.834 4.618 0.216 RESID 458 (D): C 175.463 175.463 175.660 -0.197 RESID 458 (D): CA 57.972 57.972 56.540 1.432 RESID 458 (D): CB 42.753 42.753 41.471 1.282 RESID 458 (D): H 7.265 7.265 8.449 -1.184 RESID 459 (R): N 117.328 117.328 118.153 -0.825 RESID 459 (R): HA 5.511 5.511 4.991 0.520 RESID 459 (R): C 174.652 174.652 173.698 0.954 RESID 459 (R): CA 55.593 55.593 55.004 0.589 RESID 459 (R): CB 35.294 35.294 33.585 1.709 RESID 459 (R): H 8.099 8.099 7.555 0.544 RESID 460 (V): N 127.029 127.029 121.707 5.322 RESID 460 (V): HA 5.182 5.182 4.516 0.666 RESID 460 (V): C 174.538 174.538 172.778 1.760 RESID 460 (V): CA 61.684 61.684 60.698 0.986 RESID 460 (V): CB 35.157 35.157 34.392 0.764 RESID 460 (V): H 9.215 9.215 8.632 0.583 RESID 461 (I): N 118.191 118.191 125.682 -7.491 RESID 461 (I): HA 5.269 5.269 4.496 0.773 RESID 461 (I): C 174.436 174.436 173.500 0.936 RESID 461 (I): CA 58.897 58.897 59.284 -0.387 RESID 461 (I): CB 41.973 41.973 41.051 0.922 RESID 461 (I): H 9.051 9.051 8.193 0.858 RESID 462 (V): N 119.036 119.036 126.643 -7.607 RESID 462 (V): HA 4.218 4.218 4.425 -0.207 RESID 462 (V): C 173.040 173.040 173.958 -0.918 RESID 462 (V): CA 62.382 62.382 60.495 1.887 RESID 462 (V): CB 33.016 33.016 34.055 -1.039 RESID 462 (V): H 7.266 7.266 7.970 -0.704 RESID 463 (Y): N 131.813 131.813 122.644 9.169 RESID 463 (Y): HA 4.634 4.634 5.112 -0.478 RESID 463 (Y): C 172.062 172.062 173.022 -0.960 RESID 463 (Y): CA 54.971 54.971 55.005 -0.034 RESID 463 (Y): CB 40.572 40.572 41.115 -0.544 RESID 463 (Y): H 8.796 8.796 7.355 1.441 RESID 464 (A): N 127.309 127.309 123.260 4.049 RESID 464 (A): HA 3.810 3.810 4.041 -0.231 RESID 464 (A): C 176.605 176.605 175.805 0.800 RESID 464 (A): CA 50.931 50.931 50.615 0.316 RESID 464 (A): CB 21.945 21.945 19.941 2.004 RESID 464 (A): H 8.423 8.423 8.139 0.284 RESID 465 (F): N 119.567 119.567 120.897 -1.330 RESID 465 (F): HA 4.635 4.635 4.438 0.197 RESID 465 (F): C 176.576 176.576 175.704 0.872 RESID 465 (F): CA 57.430 57.430 59.731 -2.301 RESID 465 (F): CB 41.434 41.434 40.178 1.256 RESID 465 (F): H 7.687 7.687 8.797 -1.110 RESID 466 (D): N 120.914 120.914 123.129 -2.215 RESID 466 (D): HA 4.699 4.699 4.867 -0.168 RESID 466 (D): C 178.481 178.481 177.017 1.464 RESID 466 (D): CA 51.837 51.837 53.040 -1.203 RESID 466 (D): CB 40.950 40.950 42.727 -1.777 RESID 466 (D): H 7.829 7.829 8.194 -0.365 RESID 467 (D): N 115.889 115.889 119.866 -3.977 RESID 467 (D): HA 4.018 4.018 4.664 -0.646 RESID 467 (D): C 176.022 176.022 176.052 -0.030 RESID 467 (D): CA 56.052 56.052 56.093 -0.041 RESID 467 (D): CB 40.144 40.144 40.764 -0.620 RESID 467 (D): H 8.138 8.138 8.793 -0.655 RESID 468 (N): N 116.903 116.903 117.414 -0.511 RESID 468 (N): HA 4.954 4.954 4.929 0.025 RESID 468 (N): C 174.155 174.155 174.618 -0.463 RESID 468 (N): CA 52.052 52.052 52.498 -0.446 RESID 468 (N): CB 39.733 39.733 37.844 1.889 RESID 468 (N): H 8.076 8.076 8.213 -0.137 RESID 469 (Y): N 112.788 112.788 114.991 -2.203 RESID 469 (Y): HA 3.249 3.249 4.082 -0.833 RESID 469 (Y): C 175.377 175.377 174.293 1.084 RESID 469 (Y): CA 61.891 61.891 59.701 2.190 RESID 469 (Y): CB 34.352 34.352 36.390 -2.038 RESID 469 (Y): H 7.785 7.785 7.709 0.076 RESID 470 (V): N 122.718 122.718 118.546 4.172 RESID 470 (V): HA 4.010 4.010 4.345 -0.335 RESID 470 (V): CA 63.699 63.699 61.289 2.410 RESID 470 (V): CB 30.721 30.721 33.710 -2.989 RESID 470 (V): H 8.666 8.666 7.652 1.014 RESID 471 (G): C 170.959 170.959 173.118 -2.159 RESID 471 (G): CA 43.674 43.674 43.556 0.118 RESID 472 (T): N 118.003 118.003 115.745 2.258 RESID 472 (T): HA 4.931 4.931 4.363 0.568 RESID 472 (T): C 174.282 174.282 173.768 0.514 RESID 472 (T): CA 61.142 61.142 61.900 -0.758 RESID 472 (T): CB 70.941 70.941 71.395 -0.454 RESID 472 (T): H 8.150 8.150 7.892 0.258 RESID 473 (V): N 126.802 126.802 129.522 -2.720 RESID 473 (V): HA 4.552 4.552 4.051 0.501 RESID 473 (V): C 175.472 175.472 175.874 -0.402 RESID 473 (V): CA 62.066 62.066 63.354 -1.288 RESID 473 (V): CB 29.572 29.572 30.774 -1.202 RESID 473 (V): H 8.740 8.740 8.759 -0.019 RESID 474 (V): N 122.729 122.729 120.490 2.239 RESID 474 (V): HA 4.394 4.394 4.289 0.105 RESID 474 (V): C 175.653 175.653 175.147 0.506 RESID 474 (V): CA 62.168 62.168 61.661 0.507 RESID 474 (V): CB 32.041 32.041 32.270 -0.230 RESID 474 (V): H 7.753 7.753 7.668 0.085 RESID 475 (A): N 117.768 117.768 121.858 -4.090 RESID 475 (A): HA 4.493 4.493 4.715 -0.222 RESID 475 (A): C 174.317 174.317 174.762 -0.445 RESID 475 (A): CA 52.144 52.144 51.607 0.537 RESID 475 (A): CB 23.434 23.434 21.484 1.950 RESID 475 (A): H 7.366 7.366 7.180 0.186 RESID 476 (E): N 122.294 122.294 122.446 -0.152 RESID 476 (E): HA 5.143 5.143 4.641 0.502 RESID 476 (E): C 173.452 173.452 174.384 -0.932 RESID 476 (E): CA 55.216 55.216 55.601 -0.385 RESID 476 (E): CB 36.288 36.288 33.379 2.909 RESID 476 (E): H 8.455 8.455 8.502 -0.047 RESID 477 (S): N 121.014 121.014 119.290 1.724 RESID 477 (S): HA 4.910 4.910 5.077 -0.167 RESID 477 (S): C 173.417 173.417 172.625 0.792 RESID 477 (S): CA 56.576 56.576 57.557 -0.981 RESID 477 (S): CB 63.836 63.836 65.422 -1.586 RESID 477 (S): H 8.867 8.867 8.540 0.327 RESID 478 (V): N 128.791 128.791 120.012 8.779 RESID 478 (V): HA 5.361 5.361 4.739 0.622 RESID 478 (V): C 172.729 172.729 175.235 -2.506 RESID 478 (V): CA 58.657 58.657 59.959 -1.302 RESID 478 (V): CB 35.971 35.971 35.709 0.262 RESID 478 (V): H 9.143 9.143 8.203 0.940 RESID 479 (A): N 129.671 129.671 128.332 1.339 RESID 479 (A): HA 4.373 4.373 4.420 -0.047 RESID 479 (A): C 176.732 176.732 177.521 -0.789 RESID 479 (A): CA 52.231 52.231 52.157 0.074 RESID 479 (A): CB 20.053 20.053 19.954 0.098 RESID 479 (A): H 8.632 8.632 8.490 0.142 RESID 480 (E): N 120.434 120.434 120.357 0.077 RESID 480 (E): HA 4.028 4.028 4.056 -0.028 RESID 480 (E): C 177.151 177.151 176.993 0.158 RESID 480 (E): CA 58.179 58.179 57.776 0.403 RESID 480 (E): CB 29.797 29.797 29.457 0.340 RESID 480 (E): H 8.558 8.558 8.601 -0.043 RESID 481 (G): N 110.914 110.914 111.151 -0.237 RESID 481 (G): C 174.073 174.073 173.767 0.306 RESID 481 (G): CA 44.681 44.681 44.178 0.503 RESID 481 (G): H 8.539 8.539 8.502 0.037 RESID 482 (W): N 119.508 119.508 121.918 -2.410 RESID 482 (W): HA 5.290 5.290 5.022 0.268 RESID 482 (W): CA 53.659 53.659 54.235 -0.576 RESID 482 (W): CB 29.487 29.487 29.634 -0.147 RESID 482 (W): H 7.009 7.009 7.182 -0.173 RESID 483 (P): HA 4.426 4.426 4.570 -0.144 RESID 483 (P): C 175.722 175.722 175.733 -0.011 RESID 483 (P): CA 63.259 63.259 62.632 0.627 RESID 483 (P): CB 33.238 33.238 32.463 0.775 RESID 484 (Q): N 121.488 121.488 122.522 -1.034 RESID 484 (Q): HA 4.936 4.936 4.430 0.506 RESID 484 (Q): C 176.405 176.405 175.152 1.253 RESID 484 (Q): CA 55.688 55.688 55.398 0.290 RESID 484 (Q): CB 29.565 29.565 30.675 -1.110 RESID 484 (Q): H 8.646 8.646 8.561 0.085 RESID 485 (A): N 133.617 133.617 125.808 7.809 RESID 485 (A): HA 4.340 4.340 4.578 -0.238 RESID 485 (A): C 176.317 176.317 176.840 -0.523 RESID 485 (A): CA 51.289 51.289 52.314 -1.025 RESID 485 (A): CB 20.581 20.581 19.781 0.800 RESID 485 (A): H 11.964 11.964 8.402 3.562 RESID 486 (R): N 119.720 119.720 115.692 4.028 RESID 486 (R): HA 3.300 3.300 4.043 -0.743 RESID 486 (R): C 175.502 175.502 174.997 0.505 RESID 486 (R): CA 59.200 59.200 57.166 2.034 RESID 486 (R): CB 30.648 30.648 28.556 2.092 RESID 486 (R): H 8.235 8.235 8.743 -0.508 RESID 487 (D): N 119.936 119.936 115.105 4.831 RESID 487 (D): HA 4.141 4.141 4.671 -0.530 RESID 487 (D): C 175.557 175.557 174.581 0.976 RESID 487 (D): CA 57.148 57.148 54.031 3.118 RESID 487 (D): CB 39.031 39.031 41.369 -2.338 RESID 487 (D): H 9.023 9.023 8.267 0.756 RESID 488 (Q): N 119.954 119.954 118.616 1.338 RESID 488 (Q): HA 4.147 4.147 4.575 -0.428 RESID 488 (Q): C 174.993 174.993 174.575 0.418 RESID 488 (Q): CA 57.475 57.475 54.900 2.575 RESID 488 (Q): CB 28.866 28.866 31.533 -2.667 RESID 488 (Q): H 8.200 8.200 7.973 0.227 RESID 489 (V): N 124.202 124.202 122.095 2.107 RESID 489 (V): HA 4.593 4.593 4.122 0.471 RESID 489 (V): C 177.060 177.060 175.476 1.584 RESID 489 (V): CA 61.871 61.871 61.437 0.434 RESID 489 (V): CB 32.575 32.575 32.931 -0.356 RESID 489 (V): H 8.379 8.379 8.412 -0.033 RESID 490 (I): N 128.772 128.772 128.007 0.765 RESID 490 (I): HA 4.433 4.433 4.153 0.280 RESID 490 (I): C 174.634 174.634 174.338 0.296 RESID 490 (I): CA 60.464 60.464 60.630 -0.166 RESID 490 (I): CB 41.025 41.025 38.270 2.756 RESID 490 (I): H 8.952 8.952 8.334 0.618 RESID 491 (E): N 130.867 130.867 128.208 2.659 RESID 491 (E): HA 4.598 4.598 4.528 0.070 RESID 491 (E): C 174.015 174.015 174.477 -0.462 RESID 491 (E): CA 55.930 55.930 55.370 0.560 RESID 491 (E): CB 28.942 28.942 30.785 -1.843 RESID 491 (E): H 9.289 9.289 8.699 0.590 RESID 492 (D): N 130.401 130.401 126.108 4.293 RESID 492 (D): HA 5.210 5.210 5.017 0.193 RESID 492 (D): CA 50.160 50.160 51.215 -1.055 RESID 492 (D): CB 43.965 43.965 42.389 1.576 RESID 492 (D): H 9.437 9.437 8.370 1.067 RESID 493 (P): HA 4.359 4.359 4.420 -0.061 RESID 493 (P): C 176.079 176.079 175.592 0.487 RESID 493 (P): CA 63.617 63.617 62.511 1.106 RESID 493 (P): CB 33.300 33.300 30.072 3.228 RESID 494 (C): N 117.251 117.251 116.566 0.685 RESID 494 (C): HA 4.147 4.147 4.659 -0.512 RESID 494 (C): C 176.789 176.789 176.162 0.627 RESID 494 (C): CA 58.195 58.195 59.713 -1.518 RESID 494 (C): CB 33.343 33.343 28.758 4.585 RESID 494 (C): H 8.806 8.806 8.106 0.700 RESID 495 (F): N 118.785 118.785 120.253 -1.468 RESID 495 (F): HA 4.328 4.328 4.643 -0.315 RESID 495 (F): C 176.529 176.529 177.839 -1.310 RESID 495 (F): CA 63.265 63.265 59.841 3.424 RESID 495 (F): CB 37.239 37.239 37.737 -0.498 RESID 495 (F): H 6.799 6.799 8.160 -1.361 RESID 496 (R): N 118.755 118.755 118.072 0.683 RESID 496 (R): HA 3.692 3.692 3.411 0.281 RESID 496 (R): C 178.119 178.119 176.582 1.537 RESID 496 (R): CA 58.495 58.495 57.924 0.571 RESID 496 (R): CB 29.942 29.942 28.602 1.340 RESID 496 (R): H 9.000 9.000 6.096 2.904 RESID 497 (E): N 115.895 115.895 118.403 -2.508 RESID 497 (E): HA 3.858 3.858 4.195 -0.337 RESID 497 (E): C 177.981 177.981 177.204 0.777 RESID 497 (E): CA 58.920 58.920 57.923 0.997 RESID 497 (E): CB 29.841 29.841 29.684 0.157 RESID 497 (E): H 7.849 7.849 7.891 -0.042 RESID 498 (H): N 111.119 111.119 116.344 -5.225 RESID 498 (H): HA 4.710 4.710 4.656 0.054 RESID 498 (H): CA 55.904 55.904 57.825 -1.921 RESID 498 (H): CB 30.890 30.890 30.594 0.296 RESID 498 (H): H 7.717 7.717 7.109 0.608 RESID 499 (W): HA 5.476 5.476 4.789 0.687 RESID 499 (W): C 176.398 176.398 177.356 -0.958 RESID 499 (W): CA 58.111 58.111 58.997 -0.886 RESID 499 (W): CB 34.294 34.294 29.057 5.237 RESID 500 (V): N 121.907 121.907 121.609 0.298 RESID 500 (V): HA 3.421 3.421 3.489 -0.068 RESID 500 (V): C 177.163 177.163 177.124 0.039 RESID 500 (V): CA 68.043 68.043 66.201 1.842 RESID 500 (V): CB 31.127 31.127 31.956 -0.829 RESID 500 (V): H 8.071 8.071 7.459 0.612 RESID 501 (E): N 117.634 117.634 120.081 -2.447 RESID 501 (E): HA 4.130 4.130 3.943 0.187 RESID 501 (E): C 178.314 178.314 178.412 -0.098 RESID 501 (E): CA 58.781 58.781 59.268 -0.487 RESID 501 (E): CB 28.631 28.631 28.608 0.023 RESID 501 (E): H 8.188 8.188 8.704 -0.516 RESID 502 (A): N 120.830 120.830 121.900 -1.070 RESID 502 (A): HA 4.106 4.106 4.034 0.072 RESID 502 (A): C 181.963 181.963 180.139 1.824 RESID 502 (A): CA 54.953 54.953 54.706 0.247 RESID 502 (A): CB 18.558 18.558 18.014 0.544 RESID 502 (A): H 7.996 7.996 8.346 -0.350 RESID 503 (Y): N 118.238 118.238 119.439 -1.201 RESID 503 (Y): HA 4.362 4.362 4.384 -0.022 RESID 503 (Y): C 178.723 178.723 178.851 -0.128 RESID 503 (Y): CA 64.148 64.148 60.382 3.766 RESID 503 (Y): CB 39.126 39.126 38.013 1.113 RESID 503 (Y): H 8.665 8.665 8.042 0.623 RESID 504 (R): N 121.723 121.723 118.426 3.297 RESID 504 (R): HA 3.905 3.905 4.024 -0.119 RESID 504 (R): C 177.714 177.714 177.690 0.024 RESID 504 (R): CA 59.679 59.679 58.749 0.930 RESID 504 (R): CB 30.495 30.495 29.866 0.629 RESID 504 (R): H 8.824 8.824 7.811 1.013 RESID 505 (Q): N 113.473 113.473 116.071 -2.598 RESID 505 (Q): HA 4.332 4.332 4.342 -0.010 RESID 505 (Q): C 176.403 176.403 176.779 -0.376 RESID 505 (Q): CA 55.387 55.387 55.268 0.119 RESID 505 (Q): CB 28.792 28.792 28.931 -0.139 RESID 505 (Q): H 7.613 7.613 7.534 0.079 RESID 506 (G): N 106.968 106.968 108.709 -1.741 RESID 506 (G): C 174.133 174.133 174.272 -0.139 RESID 506 (G): CA 45.874 45.874 44.877 0.997 RESID 506 (G): H 7.867 7.867 8.479 -0.612 RESID 507 (R): N 123.761 123.761 119.378 4.383 RESID 507 (R): HA 3.717 3.717 4.473 -0.756 RESID 507 (R): C 171.000 171.000 175.525 -4.525 RESID 507 (R): CA 58.285 58.285 55.850 2.435 RESID 507 (R): CB 29.901 29.901 31.347 -1.446 RESID 507 (R): H 7.858 7.858 7.676 0.182 RESID 508 (I): N 119.641 119.641 119.709 -0.068 RESID 508 (I): HA 4.859 4.859 4.523 0.336 RESID 508 (I): C 176.521 176.521 174.508 2.013 RESID 508 (I): CA 59.199 59.199 58.938 0.261 RESID 508 (I): CB 42.573 42.573 41.853 0.720 RESID 508 (I): H 7.180 7.180 8.104 -0.924 RESID 509 (Q): N 125.871 125.871 126.372 -0.501 RESID 509 (Q): HA 4.918 4.918 4.598 0.321 RESID 509 (Q): C 173.750 173.750 173.413 0.337 RESID 509 (Q): CA 54.255 54.255 54.654 -0.399 RESID 509 (Q): CB 32.267 32.267 32.241 0.026 RESID 509 (Q): H 8.536 8.536 8.250 0.286 RESID 510 (A): N 133.952 133.952 130.137 3.815 RESID 510 (A): HA 4.946 4.946 5.853 -0.907 RESID 510 (A): C 175.742 175.742 176.834 -1.092 RESID 510 (A): CA 51.009 51.009 50.816 0.193 RESID 510 (A): CB 21.245 21.245 20.989 0.256 RESID 510 (A): H 8.865 8.865 8.564 0.301 RESID 511 (T): N 121.442 121.442 121.892 -0.450 RESID 511 (T): HA 4.652 4.652 4.711 -0.059 RESID 511 (T): C 174.487 174.487 174.929 -0.442 RESID 511 (T): CA 62.152 62.152 61.078 1.074 RESID 511 (T): CB 69.678 69.678 70.521 -0.843 RESID 511 (T): H 9.368 9.368 8.942 0.426 RESID 512 (T): N 126.491 126.491 119.088 7.403 RESID 512 (T): HA 4.706 4.706 4.020 0.686 RESID 512 (T): C 173.054 173.054 174.468 -1.414 RESID 512 (T): CA 63.609 63.609 65.895 -2.286 RESID 512 (T): CB 69.408 69.408 69.121 0.287 RESID 512 (T): H 8.829 8.829 8.288 0.541 RESID 513 (D): N 113.706 113.706 119.650 -5.944 RESID 513 (D): HA 5.022 5.022 4.987 0.035 RESID 513 (D): C 179.097 179.097 177.117 1.980 RESID 513 (D): CA 52.164 52.164 52.106 0.058 RESID 513 (D): CB 42.331 42.331 40.776 1.556 RESID 513 (D): H 7.272 7.272 7.997 -0.725 RESID 514 (I): N 123.327 123.327 122.422 0.905 RESID 514 (I): HA 3.636 3.636 4.007 -0.371 RESID 514 (I): C 175.769 175.769 176.165 -0.396 RESID 514 (I): CA 63.545 63.545 63.833 -0.288 RESID 514 (I): CB 38.180 38.180 37.441 0.739 RESID 514 (I): H 8.916 8.916 8.435 0.481 RESID 515 (F): N 117.344 117.344 118.754 -1.410 RESID 515 (F): HA 4.517 4.517 4.430 0.087 RESID 515 (F): C 176.514 176.514 176.668 -0.154 RESID 515 (F): CA 58.401 58.401 60.031 -1.630 RESID 515 (F): CB 37.600 37.600 38.803 -1.203 RESID 515 (F): H 8.154 8.154 8.020 0.134 RESID 516 (K): N 120.351 120.351 116.677 3.674 RESID 516 (K): HA 4.715 4.715 4.392 0.323 RESID 516 (K): C 175.486 175.486 176.081 -0.595 RESID 516 (K): CA 54.831 54.831 56.318 -1.487 RESID 516 (K): CB 33.581 33.581 33.812 -0.231 RESID 516 (K): H 7.634 7.634 8.328 -0.694 RESID 517 (A): N 122.264 122.264 122.304 -0.040 RESID 517 (A): HA 4.561 4.561 4.516 0.045 RESID 517 (A): C 176.799 176.799 176.475 0.324 RESID 517 (A): CA 51.980 51.980 52.037 -0.057 RESID 517 (A): CB 20.779 20.779 19.886 0.893 RESID 517 (A): H 7.552 7.552 7.197 0.355 RESID 518 (G): N 110.102 110.102 112.133 -2.031 RESID 518 (G): C 175.260 175.260 175.110 0.150 RESID 518 (G): CA 46.252 46.252 44.551 1.701 RESID 518 (G): H 8.499 8.499 8.495 0.004 RESID 519 (L): N 120.980 120.980 120.629 0.351 RESID 519 (L): HA 4.285 4.285 4.107 0.178 RESID 519 (L): C 176.687 176.687 177.400 -0.713 RESID 519 (L): CA 54.291 54.291 54.904 -0.613 RESID 519 (L): CB 42.942 42.942 39.175 3.767 RESID 519 (L): H 8.418 8.418 8.433 -0.015 RESID 520 (T): N 107.429 107.429 112.641 -5.212 RESID 520 (T): HA 4.420 4.420 4.278 0.142 RESID 520 (T): CA 60.231 60.231 61.567 -1.336 RESID 520 (T): CB 71.205 71.205 70.102 1.103 RESID 520 (T): H 6.149 6.149 7.984 -1.835 RESID 521 (E): N 118.700 118.700 118.157 0.543 RESID 521 (E): HA 4.173 4.173 4.325 -0.152 RESID 521 (E): C 176.567 176.567 178.414 -1.847 RESID 521 (E): CA 57.220 57.220 57.179 0.041 RESID 521 (E): CB 30.353 30.353 29.827 0.526 RESID 521 (E): H 7.290 7.290 8.712 -1.422 RESID 522 (C): N 121.185 121.185 120.076 1.109 RESID 522 (C): HA 4.139 4.139 4.414 -0.275 RESID 522 (C): C 177.769 177.769 176.851 0.918 RESID 522 (C): CA 61.379 61.379 61.593 -0.214 RESID 522 (C): CB 32.851 32.851 26.137 6.714 RESID 522 (C): H 8.218 8.218 8.530 -0.312 RESID 523 (H): N 117.000 117.000 120.347 -3.347 RESID 523 (H): HA 3.796 3.796 4.141 -0.345 RESID 523 (H): C 177.832 177.832 177.279 0.553 RESID 523 (H): CA 59.058 59.058 60.338 -1.280 RESID 523 (H): CB 28.841 28.841 29.412 -0.571 RESID 523 (H): H 7.333 7.333 7.788 -0.455 RESID 524 (L): N 117.403 117.403 118.075 -0.672 RESID 524 (L): HA 3.792 3.792 3.634 0.158 RESID 524 (L): C 180.184 180.184 178.829 1.355 RESID 524 (L): CA 58.223 58.223 58.081 0.142 RESID 524 (L): CB 41.482 41.482 41.161 0.321 RESID 524 (L): H 8.582 8.582 8.076 0.506 RESID 525 (N): N 118.149 118.149 115.628 2.521 RESID 525 (N): HA 4.534 4.534 4.478 0.056 RESID 525 (N): C 177.023 177.023 177.452 -0.429 RESID 525 (N): CA 55.784 55.784 55.303 0.481 RESID 525 (N): CB 38.017 38.017 37.953 0.064 RESID 525 (N): H 9.226 9.226 7.945 1.281 RESID 526 (Q): N 115.619 115.619 119.365 -3.746 RESID 526 (Q): HA 4.358 4.358 4.167 0.191 RESID 526 (Q): C 175.801 175.801 177.112 -1.311 RESID 526 (Q): CA 57.008 57.008 58.054 -1.046 RESID 526 (Q): CB 28.586 28.586 29.194 -0.608 RESID 526 (Q): H 7.290 7.290 8.022 -0.732 RESID 527 (L): N 115.651 115.651 118.976 -3.325 RESID 527 (L): HA 4.130 4.130 4.171 -0.041 RESID 527 (L): C 178.587 178.587 178.441 0.146 RESID 527 (L): CA 55.568 55.568 56.265 -0.697 RESID 527 (L): CB 42.148 42.148 42.014 0.134 RESID 527 (L): H 6.944 6.944 8.053 -1.109 RESID 528 (R): N 121.110 121.110 120.338 0.772 RESID 528 (R): HA 4.310 4.310 3.960 0.350 RESID 528 (R): CA 61.278 61.278 61.930 -0.652 RESID 528 (R): CB 28.800 28.800 27.795 1.005 RESID 528 (R): H 8.246 8.246 8.364 -0.118 RESID 529 (P): HA 4.432 4.432 4.259 0.173 RESID 529 (P): C 177.119 177.119 177.415 -0.296 RESID 529 (P): CA 65.500 65.500 65.327 0.173 RESID 529 (P): CB 31.079 31.079 31.133 -0.054 RESID 530 (L): N 113.140 113.140 116.250 -3.110 RESID 530 (L): HA 4.186 4.186 4.408 -0.222 RESID 530 (L): C 176.839 176.839 176.728 0.111 RESID 530 (L): CA 54.360 54.360 54.443 -0.083 RESID 530 (L): CB 42.962 42.962 42.005 0.957 RESID 530 (L): H 6.908 6.908 7.673 -0.765 RESID 531 (K): N 114.250 114.250 117.632 -3.382 RESID 531 (K): HA 3.881 3.881 3.927 -0.046 RESID 531 (K): C 173.063 173.063 175.360 -2.297 RESID 531 (K): CA 57.573 57.573 57.055 0.518 RESID 531 (K): CB 28.802 28.802 30.703 -1.901 RESID 531 (K): H 8.120 8.120 7.934 0.186 RESID 532 (V): N 115.759 115.759 118.478 -2.719 RESID 532 (V): HA 3.000 3.000 3.821 -0.821 RESID 532 (V): C 174.337 174.337 176.300 -1.963 RESID 532 (V): CA 64.525 64.525 63.516 1.009 RESID 532 (V): CB 32.785 32.785 31.522 1.263 RESID 532 (V): H 6.477 6.477 7.289 -0.812 RESID 533 (R): N 123.594 123.594 128.447 -4.853 RESID 533 (R): HA 4.457 4.457 4.709 -0.252 RESID 533 (R): C 173.662 173.662 174.604 -0.942 RESID 533 (R): CA 53.844 53.844 55.109 -1.265 RESID 533 (R): CB 31.242 31.242 30.460 0.782 RESID 533 (R): H 8.917 8.917 8.489 0.428 RESID 534 (A): N 123.107 123.107 122.639 0.468 RESID 534 (A): HA 4.663 4.663 5.151 -0.488 RESID 534 (A): C 176.608 176.608 174.934 1.674 RESID 534 (A): CA 51.456 51.456 51.841 -0.385 RESID 534 (A): CB 25.134 25.134 21.104 4.030 RESID 534 (A): H 8.338 8.338 7.900 0.438 RESID 535 (N): N 117.841 117.841 117.186 0.655 RESID 535 (N): HA 6.000 6.000 4.912 1.088 RESID 535 (N): C 170.841 170.841 173.056 -2.215 RESID 535 (N): CA 52.258 52.258 53.721 -1.462 RESID 535 (N): CB 42.060 42.060 40.612 1.448 RESID 535 (N): H 9.052 9.052 8.688 0.364 RESID 536 (L): N 123.199 123.199 127.740 -4.541 RESID 536 (L): HA 4.667 4.667 4.588 0.079 RESID 536 (L): C 173.345 173.345 173.452 -0.107 RESID 536 (L): CA 54.258 54.258 53.326 0.932 RESID 536 (L): CB 43.282 43.282 44.782 -1.500 RESID 536 (L): H 8.163 8.163 7.530 0.633 RESID 537 (V): N 128.390 128.390 124.095 4.295 RESID 537 (V): HA 4.428 4.428 4.629 -0.201 RESID 537 (V): C 174.411 174.411 173.334 1.077 RESID 537 (V): CA 62.112 62.112 59.761 2.350 RESID 537 (V): CB 34.747 34.747 33.813 0.934 RESID 537 (V): H 8.881 8.881 7.758 1.123 RESID 538 (V): N 118.758 118.758 125.503 -6.745 RESID 538 (V): HA 5.360 5.360 4.595 0.765 RESID 538 (V): CA 56.783 56.783 57.406 -0.622 RESID 538 (V): CB 33.069 33.069 34.950 -1.881 RESID 538 (V): H 8.456 8.456 7.974 0.482 RESID 539 (P): HA 4.832 4.832 4.602 0.230 RESID 539 (P): C 175.835 175.835 175.748 0.087 RESID 539 (P): CA 62.909 62.909 63.559 -0.650 RESID 539 (P): CB 34.483 34.483 31.927 2.556 RESID 540 (M): N 116.774 116.774 124.353 -7.579 RESID 540 (M): HA 4.372 4.372 4.912 -0.540 RESID 540 (M): C 173.982 173.982 174.961 -0.979 RESID 540 (M): CA 55.763 55.763 53.249 2.514 RESID 540 (M): CB 35.394 35.394 34.664 0.730 RESID 540 (M): H 8.212 8.212 8.248 -0.036 RESID 541 (V): N 127.382 127.382 120.445 6.937 RESID 541 (V): HA 4.851 4.851 5.013 -0.162 RESID 541 (V): C 174.789 174.789 174.711 0.078 RESID 541 (V): CA 61.847 61.847 60.653 1.194 RESID 541 (V): CB 33.092 33.092 33.763 -0.671 RESID 541 (V): H 8.342 8.342 8.580 -0.238 RESID 542 (I): N 126.100 126.100 128.287 -2.187 RESID 542 (I): HA 4.225 4.225 4.390 -0.165 RESID 542 (I): C 176.127 176.127 176.040 0.087 RESID 542 (I): CA 60.535 60.535 60.233 0.302 RESID 542 (I): CB 41.569 41.569 40.249 1.320 RESID 542 (I): H 8.687 8.687 9.158 -0.471 RESID 543 (D): N 132.060 132.060 125.574 6.486 RESID 543 (D): HA 4.203 4.203 4.294 -0.091 RESID 543 (D): C 175.231 175.231 175.594 -0.363 RESID 543 (D): CA 55.725 55.725 55.861 -0.136 RESID 543 (D): CB 39.705 39.705 39.128 0.577 RESID 543 (D): H 10.386 10.386 9.329 1.057 RESID 544 (D): N 111.355 111.355 113.549 -2.194 RESID 544 (D): HA 4.109 4.109 4.308 -0.199 RESID 544 (D): C 174.479 174.479 174.358 0.121 RESID 544 (D): CA 55.744 55.744 55.623 0.121 RESID 544 (D): CB 41.048 41.048 40.478 0.570 RESID 544 (D): H 8.812 8.812 8.756 0.056 RESID 545 (Q): N 117.226 117.226 116.650 0.576 RESID 545 (Q): HA 4.582 4.582 4.659 -0.077 RESID 545 (Q): C 174.762 174.762 174.516 0.246 RESID 545 (Q): CA 53.703 53.703 53.801 -0.098 RESID 545 (Q): CB 31.687 31.687 31.960 -0.273 RESID 545 (Q): H 7.884 7.884 8.472 -0.588 RESID 546 (L): N 123.783 123.783 128.378 -4.595 RESID 546 (L): HA 4.590 4.590 4.381 0.209 RESID 546 (L): C 174.041 174.041 176.237 -2.196 RESID 546 (L): CA 55.029 55.029 55.556 -0.527 RESID 546 (L): CB 42.361 42.361 41.295 1.066 RESID 546 (L): H 9.175 9.175 8.931 0.244 RESID 547 (F): N 132.161 132.161 125.195 6.966 RESID 547 (F): HA 4.564 4.564 4.762 -0.198 RESID 547 (F): C 176.063 176.063 174.431 1.632 RESID 547 (F): CA 59.445 59.445 58.309 1.136 RESID 547 (F): CB 41.069 41.069 40.936 0.133 RESID 547 (F): H 8.925 8.925 8.005 0.920 RESID 548 (G): N 103.713 103.713 104.209 -0.496 RESID 548 (G): C 169.176 169.176 170.955 -1.779 RESID 548 (G): CA 45.906 45.906 44.257 1.649 RESID 548 (G): H 8.025 8.025 7.225 0.800 RESID 549 (L): N 117.457 117.457 119.206 -1.749 RESID 549 (L): HA 4.872 4.872 4.771 0.101 RESID 549 (L): C 174.008 174.008 173.632 0.376 RESID 549 (L): CA 52.697 52.697 54.571 -1.874 RESID 549 (L): CB 44.641 44.641 46.617 -1.976 RESID 549 (L): H 8.738 8.738 7.404 1.334 RESID 550 (L): N 127.533 127.533 126.963 0.570 RESID 550 (L): HA 4.920 4.920 4.593 0.327 RESID 550 (L): C 175.162 175.162 174.448 0.714 RESID 550 (L): CA 53.922 53.922 53.776 0.145 RESID 550 (L): CB 42.857 42.857 43.788 -0.931 RESID 550 (L): H 9.078 9.078 7.751 1.327 RESID 551 (I): N 123.427 123.427 126.665 -3.238 RESID 551 (I): HA 5.332 5.332 5.009 0.323 RESID 551 (I): C 174.056 174.056 173.902 0.154 RESID 551 (I): CA 59.702 59.702 58.909 0.793 RESID 551 (I): CB 41.568 41.568 41.081 0.487 RESID 551 (I): H 8.382 8.382 7.839 0.543 RESID 552 (A): N 129.153 129.153 128.260 0.893 RESID 552 (A): HA 5.130 5.130 4.403 0.727 RESID 552 (A): C 176.892 176.892 174.840 2.052 RESID 552 (A): CA 49.481 49.481 50.086 -0.605 RESID 552 (A): CB 22.936 22.936 21.243 1.693 RESID 552 (A): H 9.245 9.245 7.683 1.562 RESID 553 (H): N 117.481 117.481 120.490 -3.009 RESID 553 (H): HA 5.879 5.879 4.744 1.135 RESID 553 (H): C 175.709 175.709 174.003 1.706 RESID 553 (H): CA 52.575 52.575 54.843 -2.268 RESID 553 (H): CB 36.391 36.391 34.029 2.362 RESID 553 (H): H 9.584 9.584 8.567 1.017 RESID 554 (Q): N 125.534 125.534 123.091 2.443 RESID 554 (Q): HA 4.604 4.604 4.446 0.158 RESID 554 (Q): C 174.647 174.647 175.368 -0.721 RESID 554 (Q): CA 55.753 55.753 55.366 0.387 RESID 554 (Q): CB 30.350 30.350 29.442 0.908 RESID 554 (Q): H 9.240 9.240 8.898 0.342 RESID 555 (A): N 135.281 135.281 128.603 6.678 RESID 555 (A): HA 4.543 4.543 4.152 0.391 RESID 555 (A): C 177.707 177.707 176.930 0.777 RESID 555 (A): CA 53.062 53.062 52.666 0.396 RESID 555 (A): CB 19.238 19.238 17.689 1.549 RESID 555 (A): H 11.446 11.446 8.555 2.891 RESID 556 (S): N 110.784 110.784 113.621 -2.837 RESID 556 (S): HA 4.190 4.190 4.677 -0.487 RESID 556 (S): C 174.538 174.538 173.578 0.960 RESID 556 (S): CA 60.691 60.691 59.313 1.378 RESID 556 (S): CB 63.729 63.729 65.197 -1.468 RESID 556 (S): H 8.106 8.106 7.935 0.171 RESID 557 (E): N 118.812 118.812 119.561 -0.749 RESID 557 (E): CA 53.779 53.779 53.441 0.338 RESID 557 (E): CB 30.585 30.585 30.718 -0.133 RESID 557 (E): H 7.380 7.380 7.737 -0.357 RESID 558 (P): HA 4.290 4.290 4.525 -0.235 RESID 558 (P): C 175.238 175.238 176.360 -1.122 RESID 558 (P): CA 62.733 62.733 63.227 -0.494 RESID 558 (P): CB 32.892 32.892 32.243 0.649 RESID 559 (R): N 121.705 121.705 119.612 2.093 RESID 559 (R): HA 3.949 3.949 4.503 -0.554 RESID 559 (R): C 171.339 171.339 173.994 -2.655 RESID 559 (R): CA 55.522 55.522 55.094 0.428 RESID 559 (R): CB 33.266 33.266 33.274 -0.008 RESID 559 (R): H 8.106 8.106 8.445 -0.339 RESID 560 (Q): N 125.611 125.611 124.437 1.174 RESID 560 (Q): HA 4.386 4.386 3.832 0.554 RESID 560 (Q): C 175.691 175.691 174.773 0.918 RESID 560 (Q): CA 53.655 53.655 54.530 -0.875 RESID 560 (Q): CB 27.650 27.650 29.290 -1.640 RESID 560 (Q): H 8.295 8.295 8.511 -0.216 RESID 561 (W): N 132.619 132.619 125.986 6.633 RESID 561 (W): HA 4.449 4.449 4.852 -0.403 RESID 561 (W): C 176.089 176.089 176.204 -0.115 RESID 561 (W): CA 56.370 56.370 55.770 0.600 RESID 561 (W): CB 28.641 28.641 29.542 -0.901 RESID 561 (W): H 7.899 7.899 7.005 0.894 RESID 562 (Q): N 124.398 124.398 123.759 0.639 RESID 562 (Q): HA 4.465 4.465 4.214 0.251 RESID 562 (Q): C 177.060 177.060 177.200 -0.140 RESID 562 (Q): CA 54.712 54.712 55.561 -0.849 RESID 562 (Q): CB 30.536 30.536 29.641 0.895 RESID 562 (Q): H 9.714 9.714 8.598 1.116 RESID 563 (E): N 124.299 124.299 121.145 3.154 RESID 563 (E): HA 3.913 3.913 4.113 -0.200 RESID 563 (E): C 178.669 178.669 178.626 0.043 RESID 563 (E): CA 61.261 61.261 59.872 1.389 RESID 563 (E): CB 29.246 29.246 29.167 0.079 RESID 563 (E): H 9.197 9.197 9.010 0.187 RESID 564 (I): N 115.325 115.325 119.381 -4.056 RESID 564 (I): HA 4.217 4.217 3.882 0.335 RESID 564 (I): C 177.495 177.495 178.207 -0.712 RESID 564 (I): CA 63.396 63.396 64.033 -0.637 RESID 564 (I): CB 37.815 37.815 36.367 1.448 RESID 564 (I): H 8.482 8.482 8.287 0.195 RESID 565 (E): N 121.151 121.151 119.128 2.023 RESID 565 (E): HA 4.014 4.014 4.254 -0.240 RESID 565 (E): C 178.136 178.136 179.425 -1.289 RESID 565 (E): CA 58.734 58.734 59.442 -0.708 RESID 565 (E): CB 29.617 29.617 28.966 0.651 RESID 565 (E): H 6.700 6.700 7.721 -1.021 RESID 566 (I): N 119.835 119.835 120.237 -0.402 RESID 566 (I): HA 3.450 3.450 4.121 -0.671 RESID 566 (I): C 178.664 178.664 178.451 0.213 RESID 566 (I): CA 66.463 66.463 63.519 2.944 RESID 566 (I): CB 38.360 38.360 36.711 1.649 RESID 566 (I): H 8.122 8.122 7.269 0.853 RESID 567 (D): N 120.402 120.402 120.595 -0.193 RESID 567 (D): HA 4.372 4.372 4.263 0.109 RESID 567 (D): C 179.395 179.395 178.675 0.720 RESID 567 (D): CA 57.846 57.846 57.735 0.111 RESID 567 (D): CB 40.610 40.610 40.572 0.039 RESID 567 (D): H 8.503 8.503 7.893 0.610 RESID 568 (Q): N 118.044 118.044 118.497 -0.453 RESID 568 (Q): HA 4.147 4.147 4.017 0.130 RESID 568 (Q): C 179.163 179.163 178.626 0.537 RESID 568 (Q): CA 59.243 59.243 59.009 0.234 RESID 568 (Q): CB 29.668 29.668 28.350 1.318 RESID 568 (Q): H 8.273 8.273 7.728 0.545 RESID 569 (F): N 124.363 124.363 120.183 4.180 RESID 569 (F): HA 4.303 4.303 4.143 0.160 RESID 569 (F): C 177.052 177.052 177.902 -0.850 RESID 569 (F): CA 61.230 61.230 61.441 -0.211 RESID 569 (F): CB 40.614 40.614 38.627 1.987 RESID 569 (F): H 8.962 8.962 8.012 0.950 RESID 570 (S): N 113.474 113.474 115.642 -2.168 RESID 570 (S): HA 4.353 4.353 4.076 0.277 RESID 570 (S): C 177.332 177.332 177.098 0.234 RESID 570 (S): CA 61.727 61.727 62.671 -0.944 RESID 570 (S): CB 62.752 62.752 62.960 -0.208 RESID 570 (S): H 8.880 8.880 8.643 0.237 RESID 571 (E): N 122.935 122.935 121.686 1.249 RESID 571 (E): HA 4.151 4.151 3.983 0.168 RESID 571 (E): C 178.900 178.900 178.956 -0.056 RESID 571 (E): CA 59.404 59.404 59.175 0.229 RESID 571 (E): CB 29.340 29.340 29.710 -0.370 RESID 571 (E): H 8.251 8.251 7.681 0.570 RESID 572 (L): N 123.239 123.239 120.472 2.767 RESID 572 (L): HA 4.040 4.040 4.032 0.008 RESID 572 (L): C 178.222 178.222 178.828 -0.606 RESID 572 (L): CA 58.316 58.316 58.042 0.274 RESID 572 (L): CB 41.446 41.446 41.707 -0.261 RESID 572 (L): H 7.811 7.811 8.304 -0.493 RESID 573 (A): N 120.107 120.107 120.280 -0.173 RESID 573 (A): HA 3.704 3.704 4.125 -0.421 RESID 573 (A): C 180.552 180.552 180.033 0.519 RESID 573 (A): CA 55.596 55.596 55.236 0.360 RESID 573 (A): CB 19.404 19.404 18.351 1.053 RESID 573 (A): H 7.636 7.636 8.822 -1.186 RESID 574 (S): N 116.333 116.333 114.160 2.173 RESID 574 (S): HA 4.415 4.415 4.198 0.217 RESID 574 (S): C 177.418 177.418 176.599 0.819 RESID 574 (S): CA 61.750 61.750 62.119 -0.369 RESID 574 (S): CB 62.688 62.688 62.949 -0.261 RESID 574 (S): H 8.675 8.675 8.658 0.017 RESID 575 (T): N 120.659 120.659 117.252 3.407 RESID 575 (T): HA 4.001 4.001 4.054 -0.053 RESID 575 (T): C 177.033 177.033 176.524 0.509 RESID 575 (T): CA 66.835 66.835 66.911 -0.076 RESID 575 (T): CB 68.384 68.384 68.473 -0.089 RESID 575 (T): H 8.870 8.870 7.934 0.936 RESID 576 (G): N 108.168 108.168 109.559 -1.391 RESID 576 (G): C 174.221 174.221 175.905 -1.684 RESID 576 (G): CA 47.808 47.808 47.160 0.648 RESID 576 (G): H 8.687 8.687 7.816 0.871 RESID 577 (S): N 118.111 118.111 117.334 0.777 RESID 577 (S): HA 3.889 3.889 3.969 -0.080 RESID 577 (S): C 174.830 174.830 176.659 -1.829 RESID 577 (S): CA 63.606 63.606 61.658 1.948 RESID 577 (S): CB 62.564 62.564 62.783 -0.219 RESID 577 (S): H 8.314 8.314 7.707 0.607 RESID 578 (L): N 122.532 122.532 120.966 1.566 RESID 578 (L): HA 3.785 3.785 4.107 -0.322 RESID 578 (L): C 179.351 179.351 179.546 -0.195 RESID 578 (L): CA 58.109 58.109 57.425 0.684 RESID 578 (L): CB 41.837 41.837 41.242 0.595 RESID 578 (L): H 7.841 7.841 7.467 0.374 RESID 579 (V): N 122.455 122.455 118.735 3.720 RESID 579 (V): CA 59.949 59.949 66.018 -6.069 RESID 579 (V): CB 31.167 31.167 31.353 -0.186 RESID 579 (V): H 8.789 8.789 7.279 1.510 RESID 582 (R): HA 3.694 3.694 4.308 -0.614 RESID 582 (R): C 170.822 170.822 179.227 -8.405 RESID 582 (R): CA 58.211 58.211 58.932 -0.721 RESID 582 (R): CB 30.031 30.031 30.234 -0.203 RESID 583 (L): N 118.579 118.579 120.051 -1.472 RESID 583 (L): CA 58.995 58.995 57.727 1.268 RESID 583 (L): CB 42.668 42.668 41.759 0.909 RESID 583 (L): H 7.100 7.100 7.632 -0.532 RESID 585 (F): C 176.850 176.850 174.342 2.508 RESID 585 (F): CA 54.882 54.882 57.802 -2.920 RESID 585 (F): CB 41.019 41.019 39.957 1.062 RESID 586 (L): N 122.944 122.944 123.055 -0.111 RESID 586 (L): CA 55.891 55.891 53.754 2.137 RESID 586 (L): CB 42.021 42.021 46.752 -4.731 RESID 586 (L): H 8.147 8.147 8.175 -0.028 RESID 587 (E): HA 4.213 4.213 4.022 0.191 RESID 587 (E): C 176.917 176.917 177.548 -0.631 RESID 587 (E): CA 57.437 57.437 59.425 -1.988 RESID 587 (E): CB 30.047 30.047 29.667 0.380 RESID 588 (Q): N 120.604 120.604 116.188 4.416 RESID 588 (Q): CA 57.300 57.300 55.716 1.584 RESID 588 (Q): CB 30.196 30.196 27.969 2.227 RESID 588 (Q): H 8.402 8.402 8.113 0.289 RESID 589 (T): HA 4.167 4.167 4.108 0.059 RESID 589 (T): C 174.851 174.851 175.508 -0.657 RESID 589 (T): CA 62.959 62.959 63.671 -0.712 RESID 589 (T): CB 69.693 69.693 68.914 0.779 RESID 590 (I): N 123.158 123.158 122.412 0.746 RESID 590 (I): CA 61.524 61.524 61.413 0.112 RESID 590 (I): CB 38.402 38.402 35.479 2.923 RESID 590 (I): H 8.028 8.028 8.122 -0.094 RESID 591 (A): HA 4.180 4.180 4.176 0.004 RESID 591 (A): C 178.457 178.457 178.644 -0.187 RESID 591 (A): CA 53.569 53.569 54.022 -0.453 RESID 591 (A): CB 18.733 18.733 18.885 -0.152 RESID 592 (S): N 113.507 113.507 113.535 -0.028 RESID 592 (S): HA 4.290 4.290 4.265 0.025 RESID 592 (S): C 174.913 174.913 175.421 -0.508 RESID 592 (S): CA 58.992 58.992 59.024 -0.032 RESID 592 (S): CB 63.550 63.550 63.474 0.076 RESID 592 (S): H 7.946 7.946 8.287 -0.341 N HA C CA CB H RESID 431 (A): -6.213 -0.224 1.666 0.420 -0.973 0.039 RESID 432 (V): -2.264 -0.117 -0.393 0.114 0.694 -0.143 RESID 433 (Q): -0.813 ----- ----- -0.823 0.015 0.087 RESID 435 (S): ----- -0.023 3.180 0.249 0.638 ----- RESID 436 (E): -1.325 0.165 -0.116 -1.867 0.056 0.199 RESID 437 (L): 0.556 ----- ----- 0.822 0.862 -0.777 RESID 440 (R): ----- -0.629 -2.140 1.143 0.001 ----- RESID 441 (Q): -0.875 -0.668 0.306 0.146 -0.801 -0.620 RESID 442 (A): -2.121 -0.014 2.144 0.037 0.642 0.594 RESID 443 (I): 5.081 -0.127 -0.072 1.773 0.327 0.423 RESID 444 (F): 0.065 0.117 0.355 -2.334 0.253 0.714 RESID 445 (E): -4.621 0.308 0.632 -1.217 -0.085 0.209 RESID 446 (T): 1.605 0.013 -1.029 0.607 -0.394 0.444 RESID 447 (L): 0.556 -0.304 0.777 1.216 1.181 1.055 RESID 448 (V): -11.121 0.337 -0.330 -2.247 -1.778 -0.858 RESID 449 (A): 2.795 0.254 1.901 -0.313 0.098 -1.183 RESID 450 (K): -0.525 0.101 0.475 -0.973 -0.758 1.268 RESID 451 (G): 0.256 ----- -2.343 0.798 ----- 0.271 RESID 452 (R): 2.126 -0.115 0.886 1.500 0.528 0.132 RESID 453 (E): 0.154 -0.063 0.046 0.223 0.398 0.048 RESID 454 (L): 0.039 0.113 -0.267 0.335 0.535 -0.053 RESID 455 (L): -2.079 0.060 0.457 0.178 1.621 -0.041 RESID 456 (A): 4.496 0.064 0.105 0.538 0.271 1.364 RESID 457 (C): -7.129 1.008 -2.474 -4.256 0.718 -0.893 RESID 458 (D): -3.987 0.216 -0.197 1.432 1.282 -1.184 RESID 459 (R): -0.825 0.520 0.954 0.589 1.709 0.544 RESID 460 (V): 5.322 0.666 1.760 0.986 0.764 0.583 RESID 461 (I): -7.491 0.773 0.936 -0.387 0.922 0.858 RESID 462 (V): -7.607 -0.207 -0.918 1.887 -1.039 -0.704 RESID 463 (Y): 9.169 -0.478 -0.960 -0.034 -0.544 1.441 RESID 464 (A): 4.049 -0.231 0.800 0.316 2.004 0.284 RESID 465 (F): -1.330 0.197 0.872 -2.301 1.256 -1.110 RESID 466 (D): -2.215 -0.168 1.464 -1.203 -1.777 -0.365 RESID 467 (D): -3.977 -0.646 -0.030 -0.041 -0.620 -0.655 RESID 468 (N): -0.511 0.025 -0.463 -0.446 1.889 -0.137 RESID 469 (Y): -2.203 -0.833 1.084 2.190 -2.038 0.076 RESID 470 (V): 4.172 -0.335 ----- 2.410 -2.989 1.014 RESID 471 (G): ----- ----- -2.159 0.118 ----- ----- RESID 472 (T): 2.258 0.568 0.514 -0.758 -0.454 0.258 RESID 473 (V): -2.720 0.501 -0.402 -1.288 -1.202 -0.019 RESID 474 (V): 2.239 0.105 0.506 0.507 -0.230 0.085 RESID 475 (A): -4.090 -0.222 -0.445 0.537 1.950 0.186 RESID 476 (E): -0.152 0.502 -0.932 -0.385 2.909 -0.047 RESID 477 (S): 1.724 -0.167 0.792 -0.981 -1.586 0.327 RESID 478 (V): 8.779 0.622 -2.506 -1.302 0.262 0.940 RESID 479 (A): 1.339 -0.047 -0.789 0.074 0.098 0.142 RESID 480 (E): 0.077 -0.028 0.158 0.403 0.340 -0.043 RESID 481 (G): -0.237 ----- 0.306 0.503 ----- 0.037 RESID 482 (W): -2.410 0.268 ----- -0.576 -0.147 -0.173 RESID 483 (P): ----- -0.144 -0.011 0.627 0.775 ----- RESID 484 (Q): -1.034 0.506 1.253 0.290 -1.110 0.085 RESID 485 (A): 7.809 -0.238 -0.523 -1.025 0.800 3.562 RESID 486 (R): 4.028 -0.743 0.505 2.034 2.092 -0.508 RESID 487 (D): 4.831 -0.530 0.976 3.118 -2.338 0.756 RESID 488 (Q): 1.338 -0.428 0.418 2.575 -2.667 0.227 RESID 489 (V): 2.107 0.471 1.584 0.434 -0.356 -0.033 RESID 490 (I): 0.765 0.280 0.296 -0.166 2.756 0.618 RESID 491 (E): 2.659 0.070 -0.462 0.560 -1.843 0.590 RESID 492 (D): 4.293 0.193 ----- -1.055 1.576 1.067 RESID 493 (P): ----- -0.061 0.487 1.106 3.228 ----- RESID 494 (C): 0.685 -0.512 0.627 -1.518 4.585 0.700 RESID 495 (F): -1.468 -0.315 -1.310 3.424 -0.498 -1.361 RESID 496 (R): 0.683 0.281 1.537 0.571 1.340 2.904 RESID 497 (E): -2.508 -0.337 0.777 0.997 0.157 -0.042 RESID 498 (H): -5.225 0.054 ----- -1.921 0.296 0.608 RESID 499 (W): ----- 0.687 -0.958 -0.886 5.237 ----- RESID 500 (V): 0.298 -0.068 0.039 1.842 -0.829 0.612 RESID 501 (E): -2.447 0.187 -0.098 -0.487 0.023 -0.516 RESID 502 (A): -1.070 0.072 1.824 0.247 0.544 -0.350 RESID 503 (Y): -1.201 -0.022 -0.128 3.766 1.113 0.623 RESID 504 (R): 3.297 -0.119 0.024 0.930 0.629 1.013 RESID 505 (Q): -2.598 -0.010 -0.376 0.119 -0.139 0.079 RESID 506 (G): -1.741 ----- -0.139 0.997 ----- -0.612 RESID 507 (R): 4.383 -0.756 -4.525 2.435 -1.446 0.182 RESID 508 (I): -0.068 0.336 2.013 0.261 0.720 -0.924 RESID 509 (Q): -0.501 0.321 0.337 -0.399 0.026 0.286 RESID 510 (A): 3.815 -0.907 -1.092 0.193 0.256 0.301 RESID 511 (T): -0.450 -0.059 -0.442 1.074 -0.843 0.426 RESID 512 (T): 7.403 0.686 -1.414 -2.286 0.287 0.541 RESID 513 (D): -5.944 0.035 1.980 0.058 1.556 -0.725 RESID 514 (I): 0.905 -0.371 -0.396 -0.288 0.739 0.481 RESID 515 (F): -1.410 0.087 -0.154 -1.630 -1.203 0.134 RESID 516 (K): 3.674 0.323 -0.595 -1.487 -0.231 -0.694 RESID 517 (A): -0.040 0.045 0.324 -0.057 0.893 0.355 RESID 518 (G): -2.031 ----- 0.150 1.701 ----- 0.004 RESID 519 (L): 0.351 0.178 -0.713 -0.613 3.767 -0.015 RESID 520 (T): -5.212 0.142 ----- -1.336 1.103 -1.835 RESID 521 (E): 0.543 -0.152 -1.847 0.041 0.526 -1.422 RESID 522 (C): 1.109 -0.275 0.918 -0.214 6.714 -0.312 RESID 523 (H): -3.347 -0.345 0.553 -1.280 -0.571 -0.455 RESID 524 (L): -0.672 0.158 1.355 0.142 0.321 0.506 RESID 525 (N): 2.521 0.056 -0.429 0.481 0.064 1.281 RESID 526 (Q): -3.746 0.191 -1.311 -1.046 -0.608 -0.732 RESID 527 (L): -3.325 -0.041 0.146 -0.697 0.134 -1.109 RESID 528 (R): 0.772 0.350 ----- -0.652 1.005 -0.118 RESID 529 (P): ----- 0.173 -0.296 0.173 -0.054 ----- RESID 530 (L): -3.110 -0.222 0.111 -0.083 0.957 -0.765 RESID 531 (K): -3.382 -0.046 -2.297 0.518 -1.901 0.186 RESID 532 (V): -2.719 -0.821 -1.963 1.009 1.263 -0.812 RESID 533 (R): -4.853 -0.252 -0.942 -1.265 0.782 0.428 RESID 534 (A): 0.468 -0.488 1.674 -0.385 4.030 0.438 RESID 535 (N): 0.655 1.088 -2.215 -1.462 1.448 0.364 RESID 536 (L): -4.541 0.079 -0.107 0.932 -1.500 0.633 RESID 537 (V): 4.295 -0.201 1.077 2.350 0.934 1.123 RESID 538 (V): -6.745 0.765 ----- -0.622 -1.881 0.482 RESID 539 (P): ----- 0.230 0.087 -0.650 2.556 ----- RESID 540 (M): -7.579 -0.540 -0.979 2.514 0.730 -0.036 RESID 541 (V): 6.937 -0.162 0.078 1.194 -0.671 -0.238 RESID 542 (I): -2.187 -0.165 0.087 0.302 1.320 -0.471 RESID 543 (D): 6.486 -0.091 -0.363 -0.136 0.577 1.057 RESID 544 (D): -2.194 -0.199 0.121 0.121 0.570 0.056 RESID 545 (Q): 0.576 -0.077 0.246 -0.098 -0.273 -0.588 RESID 546 (L): -4.595 0.209 -2.196 -0.527 1.066 0.244 RESID 547 (F): 6.966 -0.198 1.632 1.136 0.133 0.920 RESID 548 (G): -0.496 ----- -1.779 1.649 ----- 0.800 RESID 549 (L): -1.749 0.101 0.376 -1.874 -1.976 1.334 RESID 550 (L): 0.570 0.327 0.714 0.145 -0.931 1.327 RESID 551 (I): -3.238 0.323 0.154 0.793 0.487 0.543 RESID 552 (A): 0.893 0.727 2.052 -0.605 1.693 1.562 RESID 553 (H): -3.009 1.135 1.706 -2.268 2.362 1.017 RESID 554 (Q): 2.443 0.158 -0.721 0.387 0.908 0.342 RESID 555 (A): 6.678 0.391 0.777 0.396 1.549 2.891 RESID 556 (S): -2.837 -0.487 0.960 1.378 -1.468 0.171 RESID 557 (E): -0.749 ----- ----- 0.338 -0.133 -0.357 RESID 558 (P): ----- -0.235 -1.122 -0.494 0.649 ----- RESID 559 (R): 2.093 -0.554 -2.655 0.428 -0.008 -0.339 RESID 560 (Q): 1.174 0.554 0.918 -0.875 -1.640 -0.216 RESID 561 (W): 6.633 -0.403 -0.115 0.600 -0.901 0.894 RESID 562 (Q): 0.639 0.251 -0.140 -0.849 0.895 1.116 RESID 563 (E): 3.154 -0.200 0.043 1.389 0.079 0.187 RESID 564 (I): -4.056 0.335 -0.712 -0.637 1.448 0.195 RESID 565 (E): 2.023 -0.240 -1.289 -0.708 0.651 -1.021 RESID 566 (I): -0.402 -0.671 0.213 2.944 1.649 0.853 RESID 567 (D): -0.193 0.109 0.720 0.111 0.039 0.610 RESID 568 (Q): -0.453 0.130 0.537 0.234 1.318 0.545 RESID 569 (F): 4.180 0.160 -0.850 -0.211 1.987 0.950 RESID 570 (S): -2.168 0.277 0.234 -0.944 -0.208 0.237 RESID 571 (E): 1.249 0.168 -0.056 0.229 -0.370 0.570 RESID 572 (L): 2.767 0.008 -0.606 0.274 -0.261 -0.493 RESID 573 (A): -0.173 -0.421 0.519 0.360 1.053 -1.186 RESID 574 (S): 2.173 0.217 0.819 -0.369 -0.261 0.017 RESID 575 (T): 3.407 -0.053 0.509 -0.076 -0.089 0.936 RESID 576 (G): -1.391 ----- -1.684 0.648 ----- 0.871 RESID 577 (S): 0.777 -0.080 -1.829 1.948 -0.219 0.607 RESID 578 (L): 1.566 -0.322 -0.195 0.684 0.595 0.374 RESID 579 (V): 3.720 ----- ----- -6.069 -0.186 1.510 RESID 582 (R): ----- -0.614 -8.405 -0.721 -0.203 ----- RESID 583 (L): -1.472 ----- ----- 1.268 0.909 -0.532 RESID 585 (F): ----- ----- 2.508 -2.920 1.062 ----- RESID 586 (L): -0.111 ----- ----- 2.137 -4.731 -0.028 RESID 587 (E): ----- 0.191 -0.631 -1.988 0.380 ----- RESID 588 (Q): 4.416 ----- ----- 1.584 2.227 0.289 RESID 589 (T): ----- 0.059 -0.657 -0.712 0.779 ----- RESID 590 (I): 0.746 ----- ----- 0.112 2.923 -0.094 RESID 591 (A): ----- 0.004 -0.187 -0.453 -0.152 ----- RESID 592 (S): -0.028 0.025 -0.508 -0.032 0.076 -0.341 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 143 Average Difference: -0.073 +/- 3.581 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 152 Average Difference: -0.013 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.367 ppm Count: 141 Average Difference: 0.080 +/- 1.370 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 157 Average Difference: -0.068 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.526 ppm Count: 150 Average Difference: -0.386 +/- 1.481 ppm DATA CS_STAT_INFO HN RMS: 0.825 ppm Count: 143 Average Difference: -0.203 +/- 0.802 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 430 (A): N 132.375 132.375 124.202 8.173 RESID 430 (A): CA 51.092 51.092 51.561 -0.469 RESID 430 (A): CB 21.474 21.474 19.519 1.955 RESID 430 (A): H 8.772 8.772 8.305 0.467 RESID 431 (A): N 117.710 117.710 126.836 -9.126 RESID 431 (A): HA 4.346 4.346 4.526 -0.180 RESID 431 (A): C 177.537 177.537 177.118 0.419 RESID 431 (A): CA 52.341 52.341 51.567 0.774 RESID 431 (A): CB 19.209 19.209 19.224 -0.014 RESID 431 (A): H 8.180 8.180 8.380 -0.200 RESID 432 (V): N 120.378 120.378 120.547 -0.169 RESID 432 (V): HA 4.045 4.045 4.394 -0.349 RESID 432 (V): C 175.692 175.692 175.163 0.529 RESID 432 (V): CA 62.172 62.172 61.749 0.423 RESID 432 (V): CB 33.029 33.029 32.797 0.231 RESID 432 (V): H 8.191 8.191 8.292 -0.101 RESID 433 (Q): N 124.398 124.398 124.390 0.008 RESID 433 (Q): CA 54.855 54.855 54.966 -0.111 RESID 433 (Q): CB 29.530 29.530 31.284 -1.754 RESID 433 (Q): H 8.525 8.525 8.428 0.097 RESID 435 (S): HA 4.074 4.074 4.202 -0.128 RESID 435 (S): C 178.865 178.865 175.553 3.312 RESID 435 (S): CA 60.402 60.402 60.095 0.307 RESID 435 (S): CB 62.858 62.858 62.814 0.044 RESID 436 (E): N 119.935 119.935 120.414 -0.479 RESID 436 (E): HA 4.309 4.309 4.160 0.149 RESID 436 (E): C 176.654 176.654 176.643 0.011 RESID 436 (E): CA 56.095 56.095 57.909 -1.814 RESID 436 (E): CB 30.278 30.278 29.929 0.349 RESID 436 (E): H 7.847 7.847 7.622 0.225 RESID 437 (L): N 120.616 120.616 120.697 -0.081 RESID 437 (L): CA 55.492 55.492 54.721 0.771 RESID 437 (L): CB 43.512 43.512 42.467 1.045 RESID 437 (L): H 7.349 7.349 7.152 0.197 RESID 440 (R): HA 3.274 3.274 3.860 -0.586 RESID 440 (R): C 175.983 175.983 178.106 -2.123 RESID 440 (R): CA 60.018 60.018 58.704 1.314 RESID 440 (R): CB 30.268 30.268 29.834 0.434 RESID 441 (Q): N 117.801 117.801 119.053 -1.252 RESID 441 (Q): HA 3.804 3.804 4.468 -0.664 RESID 441 (Q): C 178.030 178.030 177.465 0.565 RESID 441 (Q): CA 58.764 58.764 58.440 0.324 RESID 441 (Q): CB 27.434 27.434 28.313 -0.879 RESID 441 (Q): H 8.079 8.079 8.536 -0.457 RESID 442 (A): N 120.194 120.194 122.496 -2.302 RESID 442 (A): HA 4.123 4.123 4.133 -0.010 RESID 442 (A): C 181.577 181.577 179.462 2.115 RESID 442 (A): CA 54.940 54.940 55.024 -0.084 RESID 442 (A): CB 18.705 18.705 18.105 0.600 RESID 442 (A): H 7.914 7.914 7.555 0.359 RESID 443 (I): N 120.712 120.712 115.756 4.956 RESID 443 (I): HA 3.445 3.445 3.590 -0.145 RESID 443 (I): C 177.663 177.663 177.806 -0.143 RESID 443 (I): CA 65.907 65.907 64.166 1.741 RESID 443 (I): CB 37.169 37.169 36.876 0.293 RESID 443 (I): H 7.663 7.663 7.265 0.398 RESID 444 (F): N 119.033 119.033 119.197 -0.164 RESID 444 (F): HA 4.311 4.311 4.146 0.165 RESID 444 (F): C 178.273 178.273 177.931 0.342 RESID 444 (F): CA 58.956 58.956 61.725 -2.769 RESID 444 (F): CB 38.154 38.154 38.027 0.127 RESID 444 (F): H 8.077 8.077 7.479 0.598 RESID 445 (E): N 115.469 115.469 119.492 -4.023 RESID 445 (E): HA 4.399 4.399 4.026 0.373 RESID 445 (E): C 179.822 179.822 179.343 0.479 RESID 445 (E): CA 58.472 58.472 59.574 -1.102 RESID 445 (E): CB 28.797 28.797 29.247 -0.450 RESID 445 (E): H 8.746 8.746 8.326 0.420 RESID 446 (T): N 117.987 117.987 115.863 2.124 RESID 446 (T): HA 4.067 4.067 3.975 0.092 RESID 446 (T): C 175.802 175.802 176.359 -0.557 RESID 446 (T): CA 66.959 66.959 66.627 0.332 RESID 446 (T): CB 68.289 68.289 68.726 -0.437 RESID 446 (T): H 8.139 8.139 7.680 0.459 RESID 447 (L): N 122.061 122.061 121.432 0.629 RESID 447 (L): HA 3.874 3.874 4.235 -0.361 RESID 447 (L): C 179.377 179.377 178.428 0.949 RESID 447 (L): CA 58.858 58.858 57.630 1.228 RESID 447 (L): CB 42.709 42.709 41.828 0.881 RESID 447 (L): H 8.608 8.608 7.642 0.966 RESID 448 (V): N 108.293 108.293 119.690 -11.397 RESID 448 (V): HA 3.973 3.973 3.662 0.311 RESID 448 (V): C 177.414 177.414 177.877 -0.463 RESID 448 (V): CA 64.624 64.624 66.821 -2.197 RESID 448 (V): CB 29.895 29.895 31.503 -1.608 RESID 448 (V): H 7.783 7.783 8.247 -0.464 RESID 449 (A): N 124.901 124.901 122.407 2.494 RESID 449 (A): HA 4.291 4.291 4.037 0.254 RESID 449 (A): C 181.177 181.177 179.145 2.032 RESID 449 (A): CA 55.144 55.144 55.599 -0.455 RESID 449 (A): CB 18.558 18.558 18.300 0.258 RESID 449 (A): H 7.477 7.477 8.801 -1.324 RESID 450 (K): N 118.438 118.438 118.734 -0.296 RESID 450 (K): HA 4.194 4.194 4.111 0.083 RESID 450 (K): C 180.027 180.027 179.557 0.470 RESID 450 (K): CA 58.274 58.274 59.142 -0.868 RESID 450 (K): CB 31.673 31.673 32.414 -0.741 RESID 450 (K): H 8.835 8.835 7.588 1.247 RESID 451 (G): N 108.035 108.035 107.915 0.120 RESID 451 (G): C 173.706 173.706 175.956 -2.250 RESID 451 (G): CA 47.992 47.992 47.145 0.847 RESID 451 (G): H 8.765 8.765 8.596 0.169 RESID 452 (R): N 122.460 122.460 120.285 2.175 RESID 452 (R): HA 4.080 4.080 4.254 -0.174 RESID 452 (R): C 178.863 178.863 177.580 1.283 RESID 452 (R): CA 60.572 60.572 58.840 1.732 RESID 452 (R): CB 30.407 30.407 29.951 0.456 RESID 452 (R): H 8.272 8.272 8.117 0.155 RESID 453 (E): N 119.784 119.784 119.715 0.069 RESID 453 (E): HA 4.096 4.096 4.139 -0.043 RESID 453 (E): C 178.778 178.778 178.480 0.298 RESID 453 (E): CA 59.023 59.023 58.730 0.293 RESID 453 (E): CB 30.241 30.241 29.840 0.401 RESID 453 (E): H 7.894 7.894 7.780 0.114 RESID 454 (L): N 119.313 119.313 118.426 0.887 RESID 454 (L): HA 4.171 4.171 4.082 0.089 RESID 454 (L): C 178.457 178.457 178.950 -0.493 RESID 454 (L): CA 57.869 57.869 57.278 0.591 RESID 454 (L): CB 42.922 42.922 42.421 0.501 RESID 454 (L): H 8.328 8.328 8.245 0.083 RESID 455 (L): N 113.192 113.192 115.301 -2.109 RESID 455 (L): HA 4.380 4.380 4.294 0.086 RESID 455 (L): C 176.795 176.795 176.351 0.444 RESID 455 (L): CA 54.643 54.643 54.496 0.147 RESID 455 (L): CB 43.897 43.897 42.166 1.731 RESID 455 (L): H 7.424 7.424 7.425 -0.001 RESID 456 (A): N 124.175 124.175 119.598 4.577 RESID 456 (A): HA 4.244 4.244 4.168 0.076 RESID 456 (A): C 177.051 177.051 176.906 0.145 RESID 456 (A): CA 52.975 52.975 52.443 0.532 RESID 456 (A): CB 16.514 16.514 16.246 0.268 RESID 456 (A): H 8.573 8.573 7.229 1.344 RESID 457 (C): N 111.282 111.282 117.915 -6.633 RESID 457 (C): HA 5.592 5.592 4.555 1.037 RESID 457 (C): C 172.935 172.935 175.280 -2.345 RESID 457 (C): CA 54.876 54.876 58.921 -4.045 RESID 457 (C): CB 29.887 29.887 29.592 0.295 RESID 457 (C): H 7.000 7.000 7.938 -0.938 RESID 458 (D): N 117.373 117.373 121.517 -4.144 RESID 458 (D): HA 4.834 4.834 4.611 0.223 RESID 458 (D): C 175.463 175.463 175.509 -0.046 RESID 458 (D): CA 57.972 57.972 56.607 1.365 RESID 458 (D): CB 42.753 42.753 41.516 1.237 RESID 458 (D): H 7.265 7.265 8.482 -1.217 RESID 459 (R): N 117.328 117.328 117.923 -0.595 RESID 459 (R): HA 5.511 5.511 5.040 0.471 RESID 459 (R): C 174.652 174.652 173.741 0.911 RESID 459 (R): CA 55.593 55.593 55.123 0.470 RESID 459 (R): CB 35.294 35.294 33.762 1.532 RESID 459 (R): H 8.099 8.099 7.522 0.577 RESID 460 (V): N 127.029 127.029 119.911 7.118 RESID 460 (V): HA 5.182 5.182 4.532 0.650 RESID 460 (V): C 174.538 174.538 172.848 1.690 RESID 460 (V): CA 61.684 61.684 60.510 1.174 RESID 460 (V): CB 35.157 35.157 34.563 0.594 RESID 460 (V): H 9.215 9.215 8.359 0.856 RESID 461 (I): N 118.191 118.191 124.712 -6.521 RESID 461 (I): HA 5.269 5.269 4.362 0.907 RESID 461 (I): C 174.436 174.436 174.214 0.222 RESID 461 (I): CA 58.897 58.897 60.459 -1.562 RESID 461 (I): CB 41.973 41.973 40.472 1.500 RESID 461 (I): H 9.051 9.051 8.325 0.726 RESID 462 (V): N 119.036 119.036 124.421 -5.385 RESID 462 (V): HA 4.218 4.218 4.395 -0.177 RESID 462 (V): C 173.040 173.040 174.238 -1.198 RESID 462 (V): CA 62.382 62.382 60.443 1.939 RESID 462 (V): CB 33.016 33.016 33.698 -0.682 RESID 462 (V): H 7.266 7.266 8.092 -0.826 RESID 463 (Y): N 131.813 131.813 122.781 9.032 RESID 463 (Y): HA 4.634 4.634 5.044 -0.410 RESID 463 (Y): C 172.062 172.062 172.899 -0.837 RESID 463 (Y): CA 54.971 54.971 55.043 -0.072 RESID 463 (Y): CB 40.572 40.572 40.998 -0.426 RESID 463 (Y): H 8.796 8.796 7.350 1.446 RESID 464 (A): N 127.309 127.309 123.578 3.731 RESID 464 (A): HA 3.810 3.810 4.224 -0.414 RESID 464 (A): C 176.605 176.605 175.776 0.829 RESID 464 (A): CA 50.931 50.931 50.320 0.611 RESID 464 (A): CB 21.945 21.945 19.726 2.219 RESID 464 (A): H 8.423 8.423 8.190 0.233 RESID 465 (F): N 119.567 119.567 120.275 -0.708 RESID 465 (F): HA 4.635 4.635 4.391 0.244 RESID 465 (F): C 176.576 176.576 175.674 0.902 RESID 465 (F): CA 57.430 57.430 59.760 -2.330 RESID 465 (F): CB 41.434 41.434 40.061 1.373 RESID 465 (F): H 7.687 7.687 8.616 -0.929 RESID 466 (D): N 120.914 120.914 122.270 -1.356 RESID 466 (D): HA 4.699 4.699 4.884 -0.185 RESID 466 (D): C 178.481 178.481 176.832 1.649 RESID 466 (D): CA 51.837 51.837 53.196 -1.359 RESID 466 (D): CB 40.950 40.950 42.632 -1.682 RESID 466 (D): H 7.829 7.829 8.061 -0.232 RESID 467 (D): N 115.889 115.889 117.677 -1.788 RESID 467 (D): HA 4.018 4.018 4.590 -0.572 RESID 467 (D): C 176.022 176.022 175.997 0.025 RESID 467 (D): CA 56.052 56.052 56.025 0.027 RESID 467 (D): CB 40.144 40.144 40.526 -0.382 RESID 467 (D): H 8.138 8.138 8.721 -0.583 RESID 468 (N): N 116.903 116.903 117.811 -0.908 RESID 468 (N): HA 4.954 4.954 4.830 0.124 RESID 468 (N): C 174.155 174.155 174.727 -0.572 RESID 468 (N): CA 52.052 52.052 52.427 -0.375 RESID 468 (N): CB 39.733 39.733 38.113 1.620 RESID 468 (N): H 8.076 8.076 8.171 -0.095 RESID 469 (Y): N 112.788 112.788 114.024 -1.236 RESID 469 (Y): HA 3.249 3.249 4.160 -0.911 RESID 469 (Y): C 175.377 175.377 174.629 0.748 RESID 469 (Y): CA 61.891 61.891 59.156 2.735 RESID 469 (Y): CB 34.352 34.352 35.790 -1.438 RESID 469 (Y): H 7.785 7.785 7.580 0.205 RESID 470 (V): N 122.718 122.718 117.923 4.795 RESID 470 (V): HA 4.010 4.010 4.232 -0.222 RESID 470 (V): CA 63.699 63.699 61.256 2.443 RESID 470 (V): CB 30.721 30.721 34.001 -3.280 RESID 470 (V): H 8.666 8.666 7.353 1.313 RESID 471 (G): C 170.959 170.959 173.240 -2.281 RESID 471 (G): CA 43.674 43.674 44.069 -0.395 RESID 472 (T): N 118.003 118.003 115.945 2.058 RESID 472 (T): HA 4.931 4.931 4.443 0.488 RESID 472 (T): C 174.282 174.282 173.624 0.658 RESID 472 (T): CA 61.142 61.142 62.090 -0.948 RESID 472 (T): CB 70.941 70.941 70.686 0.255 RESID 472 (T): H 8.150 8.150 7.980 0.170 RESID 473 (V): N 126.802 126.802 129.837 -3.035 RESID 473 (V): HA 4.552 4.552 4.099 0.453 RESID 473 (V): C 175.472 175.472 175.674 -0.202 RESID 473 (V): CA 62.066 62.066 63.627 -1.561 RESID 473 (V): CB 29.572 29.572 30.563 -0.991 RESID 473 (V): H 8.740 8.740 9.215 -0.475 RESID 474 (V): N 122.729 122.729 128.221 -5.492 RESID 474 (V): HA 4.394 4.394 4.169 0.225 RESID 474 (V): C 175.653 175.653 174.212 1.441 RESID 474 (V): CA 62.168 62.168 61.418 0.750 RESID 474 (V): CB 32.041 32.041 33.123 -1.082 RESID 474 (V): H 7.753 7.753 7.858 -0.105 RESID 475 (A): N 117.768 117.768 118.957 -1.189 RESID 475 (A): HA 4.493 4.493 4.653 -0.160 RESID 475 (A): C 174.317 174.317 174.576 -0.259 RESID 475 (A): CA 52.144 52.144 51.859 0.285 RESID 475 (A): CB 23.434 23.434 20.887 2.547 RESID 475 (A): H 7.366 7.366 7.116 0.250 RESID 476 (E): N 122.294 122.294 122.416 -0.122 RESID 476 (E): HA 5.143 5.143 4.625 0.518 RESID 476 (E): C 173.452 173.452 174.527 -1.075 RESID 476 (E): CA 55.216 55.216 55.789 -0.574 RESID 476 (E): CB 36.288 36.288 33.181 3.107 RESID 476 (E): H 8.455 8.455 8.490 -0.035 RESID 477 (S): N 121.014 121.014 119.487 1.527 RESID 477 (S): HA 4.910 4.910 4.911 -0.001 RESID 477 (S): C 173.417 173.417 172.265 1.152 RESID 477 (S): CA 56.576 56.576 56.997 -0.421 RESID 477 (S): CB 63.836 63.836 64.896 -1.060 RESID 477 (S): H 8.867 8.867 8.459 0.408 RESID 478 (V): N 128.791 128.791 122.519 6.272 RESID 478 (V): HA 5.361 5.361 4.726 0.635 RESID 478 (V): C 172.729 172.729 174.782 -2.053 RESID 478 (V): CA 58.657 58.657 59.026 -0.369 RESID 478 (V): CB 35.971 35.971 35.474 0.497 RESID 478 (V): H 9.143 9.143 8.291 0.852 RESID 479 (A): N 129.671 129.671 129.427 0.244 RESID 479 (A): HA 4.373 4.373 4.386 -0.013 RESID 479 (A): C 176.732 176.732 177.404 -0.672 RESID 479 (A): CA 52.231 52.231 52.501 -0.270 RESID 479 (A): CB 20.053 20.053 19.781 0.272 RESID 479 (A): H 8.632 8.632 8.403 0.229 RESID 480 (E): N 120.434 120.434 120.584 -0.150 RESID 480 (E): HA 4.028 4.028 4.041 -0.013 RESID 480 (E): C 177.151 177.151 176.986 0.165 RESID 480 (E): CA 58.179 58.179 57.773 0.406 RESID 480 (E): CB 29.797 29.797 29.401 0.396 RESID 480 (E): H 8.558 8.558 8.601 -0.043 RESID 481 (G): N 110.914 110.914 110.954 -0.040 RESID 481 (G): C 174.073 174.073 173.761 0.312 RESID 481 (G): CA 44.681 44.681 44.150 0.531 RESID 481 (G): H 8.539 8.539 8.476 0.063 RESID 482 (W): N 119.508 119.508 122.158 -2.650 RESID 482 (W): HA 5.290 5.290 5.055 0.235 RESID 482 (W): CA 53.659 53.659 53.736 -0.077 RESID 482 (W): CB 29.487 29.487 29.929 -0.442 RESID 482 (W): H 7.009 7.009 7.164 -0.155 RESID 483 (P): HA 4.426 4.426 4.422 0.004 RESID 483 (P): C 175.722 175.722 175.911 -0.189 RESID 483 (P): CA 63.259 63.259 62.957 0.302 RESID 483 (P): CB 33.238 33.238 32.319 0.919 RESID 484 (Q): N 121.488 121.488 122.120 -0.632 RESID 484 (Q): HA 4.936 4.936 4.334 0.602 RESID 484 (Q): C 176.405 176.405 175.522 0.883 RESID 484 (Q): CA 55.688 55.688 55.762 -0.074 RESID 484 (Q): CB 29.565 29.565 30.235 -0.670 RESID 484 (Q): H 8.646 8.646 8.468 0.178 RESID 485 (A): N 133.617 133.617 125.791 7.826 RESID 485 (A): HA 4.340 4.340 4.641 -0.301 RESID 485 (A): C 176.317 176.317 176.897 -0.580 RESID 485 (A): CA 51.289 51.289 51.843 -0.554 RESID 485 (A): CB 20.581 20.581 19.872 0.709 RESID 485 (A): H 11.964 11.964 8.319 3.645 RESID 486 (R): N 119.720 119.720 119.248 0.472 RESID 486 (R): HA 3.300 3.300 3.786 -0.486 RESID 486 (R): C 175.502 175.502 175.138 0.364 RESID 486 (R): CA 59.200 59.200 56.827 2.373 RESID 486 (R): CB 30.648 30.648 30.121 0.527 RESID 486 (R): H 8.235 8.235 8.250 -0.015 RESID 487 (D): N 119.936 119.936 115.805 4.131 RESID 487 (D): HA 4.141 4.141 4.181 -0.040 RESID 487 (D): C 175.557 175.557 174.618 0.939 RESID 487 (D): CA 57.148 57.148 55.846 1.302 RESID 487 (D): CB 39.031 39.031 38.858 0.173 RESID 487 (D): H 9.023 9.023 8.854 0.169 RESID 488 (Q): N 119.954 119.954 117.243 2.711 RESID 488 (Q): HA 4.147 4.147 4.507 -0.360 RESID 488 (Q): C 174.993 174.993 174.395 0.598 RESID 488 (Q): CA 57.475 57.475 54.822 2.653 RESID 488 (Q): CB 28.866 28.866 31.459 -2.593 RESID 488 (Q): H 8.200 8.200 7.682 0.518 RESID 489 (V): N 124.202 124.202 122.160 2.042 RESID 489 (V): HA 4.593 4.593 4.374 0.219 RESID 489 (V): C 177.060 177.060 174.644 2.416 RESID 489 (V): CA 61.871 61.871 60.172 1.700 RESID 489 (V): CB 32.575 32.575 33.286 -0.711 RESID 489 (V): H 8.379 8.379 8.410 -0.031 RESID 490 (I): N 128.772 128.772 128.354 0.418 RESID 490 (I): HA 4.433 4.433 4.185 0.248 RESID 490 (I): C 174.634 174.634 174.257 0.377 RESID 490 (I): CA 60.464 60.464 60.645 -0.180 RESID 490 (I): CB 41.025 41.025 38.768 2.257 RESID 490 (I): H 8.952 8.952 8.313 0.639 RESID 491 (E): N 130.867 130.867 128.081 2.786 RESID 491 (E): HA 4.598 4.598 4.447 0.151 RESID 491 (E): C 174.015 174.015 174.917 -0.902 RESID 491 (E): CA 55.930 55.930 55.247 0.683 RESID 491 (E): CB 28.942 28.942 30.939 -1.998 RESID 491 (E): H 9.289 9.289 8.732 0.557 RESID 492 (D): N 130.401 130.401 125.156 5.245 RESID 492 (D): HA 5.210 5.210 4.968 0.242 RESID 492 (D): CA 50.160 50.160 51.635 -1.475 RESID 492 (D): CB 43.965 43.965 41.535 2.430 RESID 492 (D): H 9.437 9.437 8.257 1.180 RESID 493 (P): HA 4.359 4.359 4.476 -0.117 RESID 493 (P): C 176.079 176.079 175.391 0.688 RESID 493 (P): CA 63.617 63.617 62.534 1.083 RESID 493 (P): CB 33.300 33.300 29.951 3.349 RESID 494 (C): N 117.251 117.251 117.185 0.066 RESID 494 (C): HA 4.147 4.147 4.562 -0.415 RESID 494 (C): C 176.789 176.789 176.205 0.584 RESID 494 (C): CA 58.195 58.195 59.468 -1.273 RESID 494 (C): CB 33.343 33.343 28.616 4.727 RESID 494 (C): H 8.806 8.806 7.767 1.039 RESID 495 (F): N 118.785 118.785 121.616 -2.831 RESID 495 (F): HA 4.328 4.328 4.618 -0.290 RESID 495 (F): C 176.529 176.529 177.567 -1.038 RESID 495 (F): CA 63.265 63.265 59.952 3.313 RESID 495 (F): CB 37.239 37.239 38.002 -0.763 RESID 495 (F): H 6.799 6.799 8.323 -1.524 RESID 496 (R): N 118.755 118.755 117.940 0.815 RESID 496 (R): HA 3.692 3.692 3.239 0.453 RESID 496 (R): C 178.119 178.119 176.129 1.990 RESID 496 (R): CA 58.495 58.495 57.802 0.693 RESID 496 (R): CB 29.942 29.942 28.586 1.356 RESID 496 (R): H 9.000 9.000 6.112 2.888 RESID 497 (E): N 115.895 115.895 117.992 -2.097 RESID 497 (E): HA 3.858 3.858 4.163 -0.305 RESID 497 (E): C 177.981 177.981 177.370 0.611 RESID 497 (E): CA 58.920 58.920 57.667 1.253 RESID 497 (E): CB 29.841 29.841 30.009 -0.168 RESID 497 (E): H 7.849 7.849 7.710 0.139 RESID 498 (H): N 111.119 111.119 116.109 -4.990 RESID 498 (H): HA 4.710 4.710 4.625 0.085 RESID 498 (H): CA 55.904 55.904 57.572 -1.668 RESID 498 (H): CB 30.890 30.890 30.459 0.431 RESID 498 (H): H 7.717 7.717 7.192 0.525 RESID 499 (W): HA 5.476 5.476 4.683 0.793 RESID 499 (W): C 176.398 176.398 177.650 -1.252 RESID 499 (W): CA 58.111 58.111 59.605 -1.494 RESID 499 (W): CB 34.294 34.294 28.637 5.657 RESID 500 (V): N 121.907 121.907 122.160 -0.253 RESID 500 (V): HA 3.421 3.421 3.439 -0.018 RESID 500 (V): C 177.163 177.163 177.153 0.010 RESID 500 (V): CA 68.043 68.043 66.787 1.256 RESID 500 (V): CB 31.127 31.127 32.075 -0.949 RESID 500 (V): H 8.071 8.071 7.570 0.501 RESID 501 (E): N 117.634 117.634 120.381 -2.747 RESID 501 (E): HA 4.130 4.130 3.898 0.232 RESID 501 (E): C 178.314 178.314 178.517 -0.203 RESID 501 (E): CA 58.781 58.781 59.363 -0.582 RESID 501 (E): CB 28.631 28.631 28.659 -0.028 RESID 501 (E): H 8.188 8.188 8.590 -0.402 RESID 502 (A): N 120.830 120.830 122.246 -1.416 RESID 502 (A): HA 4.106 4.106 4.033 0.073 RESID 502 (A): C 181.963 181.963 180.280 1.683 RESID 502 (A): CA 54.953 54.953 54.784 0.169 RESID 502 (A): CB 18.558 18.558 18.101 0.457 RESID 502 (A): H 7.996 7.996 8.194 -0.198 RESID 503 (Y): N 118.238 118.238 119.120 -0.882 RESID 503 (Y): HA 4.362 4.362 4.429 -0.067 RESID 503 (Y): C 178.723 178.723 178.943 -0.220 RESID 503 (Y): CA 64.148 64.148 60.176 3.972 RESID 503 (Y): CB 39.126 39.126 37.997 1.129 RESID 503 (Y): H 8.665 8.665 8.096 0.569 RESID 504 (R): N 121.723 121.723 118.716 3.007 RESID 504 (R): HA 3.905 3.905 4.026 -0.121 RESID 504 (R): C 177.714 177.714 177.688 0.026 RESID 504 (R): CA 59.679 59.679 58.757 0.922 RESID 504 (R): CB 30.495 30.495 29.885 0.610 RESID 504 (R): H 8.824 8.824 7.791 1.033 RESID 505 (Q): N 113.473 113.473 114.367 -0.894 RESID 505 (Q): HA 4.332 4.332 4.369 -0.037 RESID 505 (Q): C 176.403 176.403 176.704 -0.301 RESID 505 (Q): CA 55.387 55.387 55.270 0.117 RESID 505 (Q): CB 28.792 28.792 29.133 -0.341 RESID 505 (Q): H 7.613 7.613 7.604 0.009 RESID 506 (G): N 106.968 106.968 106.752 0.216 RESID 506 (G): C 174.133 174.133 174.250 -0.117 RESID 506 (G): CA 45.874 45.874 45.030 0.844 RESID 506 (G): H 7.867 7.867 8.269 -0.402 RESID 507 (R): N 123.761 123.761 120.199 3.562 RESID 507 (R): HA 3.717 3.717 4.511 -0.794 RESID 507 (R): C 171.000 171.000 176.140 -5.140 RESID 507 (R): CA 58.285 58.285 55.413 2.872 RESID 507 (R): CB 29.901 29.901 31.613 -1.712 RESID 507 (R): H 7.858 7.858 7.777 0.081 RESID 508 (I): N 119.641 119.641 114.808 4.833 RESID 508 (I): HA 4.859 4.859 4.522 0.337 RESID 508 (I): C 176.521 176.521 174.746 1.775 RESID 508 (I): CA 59.199 59.199 59.188 0.011 RESID 508 (I): CB 42.573 42.573 41.948 0.625 RESID 508 (I): H 7.180 7.180 7.988 -0.808 RESID 509 (Q): N 125.871 125.871 122.168 3.703 RESID 509 (Q): HA 4.918 4.918 4.564 0.354 RESID 509 (Q): C 173.750 173.750 173.696 0.054 RESID 509 (Q): CA 54.255 54.255 55.258 -1.003 RESID 509 (Q): CB 32.267 32.267 32.749 -0.482 RESID 509 (Q): H 8.536 8.536 8.359 0.177 RESID 510 (A): N 133.952 133.952 130.010 3.942 RESID 510 (A): HA 4.946 4.946 5.872 -0.926 RESID 510 (A): C 175.742 175.742 176.940 -1.198 RESID 510 (A): CA 51.009 51.009 50.790 0.219 RESID 510 (A): CB 21.245 21.245 21.286 -0.041 RESID 510 (A): H 8.865 8.865 8.545 0.320 RESID 511 (T): N 121.442 121.442 121.642 -0.200 RESID 511 (T): HA 4.652 4.652 4.778 -0.126 RESID 511 (T): C 174.487 174.487 174.553 -0.066 RESID 511 (T): CA 62.152 62.152 61.493 0.659 RESID 511 (T): CB 69.678 69.678 70.713 -1.035 RESID 511 (T): H 9.368 9.368 9.094 0.274 RESID 512 (T): N 126.491 126.491 118.954 7.537 RESID 512 (T): HA 4.706 4.706 3.926 0.780 RESID 512 (T): C 173.054 173.054 174.087 -1.033 RESID 512 (T): CA 63.609 63.609 65.871 -2.262 RESID 512 (T): CB 69.408 69.408 69.153 0.255 RESID 512 (T): H 8.829 8.829 8.486 0.343 RESID 513 (D): N 113.706 113.706 119.396 -5.690 RESID 513 (D): HA 5.022 5.022 4.926 0.096 RESID 513 (D): C 179.097 179.097 176.660 2.437 RESID 513 (D): CA 52.164 52.164 52.174 -0.010 RESID 513 (D): CB 42.331 42.331 40.483 1.848 RESID 513 (D): H 7.272 7.272 7.992 -0.720 RESID 514 (I): N 123.327 123.327 117.553 5.774 RESID 514 (I): HA 3.636 3.636 3.885 -0.249 RESID 514 (I): C 175.769 175.769 176.168 -0.399 RESID 514 (I): CA 63.545 63.545 63.572 -0.027 RESID 514 (I): CB 38.180 38.180 37.454 0.726 RESID 514 (I): H 8.916 8.916 8.285 0.631 RESID 515 (F): N 117.344 117.344 120.053 -2.709 RESID 515 (F): HA 4.517 4.517 4.474 0.043 RESID 515 (F): C 176.514 176.514 176.160 0.354 RESID 515 (F): CA 58.401 58.401 59.491 -1.090 RESID 515 (F): CB 37.600 37.600 38.244 -0.644 RESID 515 (F): H 8.154 8.154 8.251 -0.097 RESID 516 (K): N 120.351 120.351 117.998 2.353 RESID 516 (K): HA 4.715 4.715 4.435 0.280 RESID 516 (K): C 175.486 175.486 175.565 -0.079 RESID 516 (K): CA 54.831 54.831 56.145 -1.314 RESID 516 (K): CB 33.581 33.581 34.151 -0.570 RESID 516 (K): H 7.634 7.634 8.291 -0.657 RESID 517 (A): N 122.264 122.264 122.453 -0.189 RESID 517 (A): HA 4.561 4.561 4.535 0.026 RESID 517 (A): C 176.799 176.799 177.030 -0.231 RESID 517 (A): CA 51.980 51.980 51.942 0.038 RESID 517 (A): CB 20.779 20.779 19.517 1.262 RESID 517 (A): H 7.552 7.552 7.311 0.241 RESID 518 (G): N 110.102 110.102 113.256 -3.154 RESID 518 (G): C 175.260 175.260 175.054 0.206 RESID 518 (G): CA 46.252 46.252 45.086 1.166 RESID 518 (G): H 8.499 8.499 8.524 -0.025 RESID 519 (L): N 120.980 120.980 118.011 2.969 RESID 519 (L): HA 4.285 4.285 4.119 0.166 RESID 519 (L): C 176.687 176.687 176.599 0.088 RESID 519 (L): CA 54.291 54.291 56.115 -1.824 RESID 519 (L): CB 42.942 42.942 40.964 1.978 RESID 519 (L): H 8.418 8.418 8.384 0.034 RESID 520 (T): N 107.429 107.429 113.186 -5.757 RESID 520 (T): HA 4.420 4.420 4.541 -0.121 RESID 520 (T): CA 60.231 60.231 61.530 -1.299 RESID 520 (T): CB 71.205 71.205 70.489 0.716 RESID 520 (T): H 6.149 6.149 7.364 -1.215 RESID 521 (E): N 118.700 118.700 122.356 -3.656 RESID 521 (E): HA 4.173 4.173 4.396 -0.223 RESID 521 (E): C 176.567 176.567 175.798 0.769 RESID 521 (E): CA 57.220 57.220 56.166 1.054 RESID 521 (E): CB 30.353 30.353 29.644 0.709 RESID 521 (E): H 7.290 7.290 8.126 -0.836 RESID 522 (C): N 121.185 121.185 115.773 5.412 RESID 522 (C): HA 4.139 4.139 4.340 -0.201 RESID 522 (C): C 177.769 177.769 176.878 0.891 RESID 522 (C): CA 61.379 61.379 60.582 0.797 RESID 522 (C): CB 32.851 32.851 26.655 6.196 RESID 522 (C): H 8.218 8.218 8.841 -0.623 RESID 523 (H): N 117.000 117.000 121.047 -4.047 RESID 523 (H): HA 3.796 3.796 4.215 -0.419 RESID 523 (H): C 177.832 177.832 177.009 0.823 RESID 523 (H): CA 59.058 59.058 59.487 -0.429 RESID 523 (H): CB 28.841 28.841 29.182 -0.341 RESID 523 (H): H 7.333 7.333 8.516 -1.183 RESID 524 (L): N 117.403 117.403 117.810 -0.407 RESID 524 (L): HA 3.792 3.792 3.649 0.143 RESID 524 (L): C 180.184 180.184 178.829 1.355 RESID 524 (L): CA 58.223 58.223 57.986 0.237 RESID 524 (L): CB 41.482 41.482 41.193 0.289 RESID 524 (L): H 8.582 8.582 7.777 0.805 RESID 525 (N): N 118.149 118.149 115.532 2.617 RESID 525 (N): HA 4.534 4.534 4.521 0.013 RESID 525 (N): C 177.023 177.023 177.132 -0.109 RESID 525 (N): CA 55.784 55.784 55.416 0.368 RESID 525 (N): CB 38.017 38.017 38.172 -0.155 RESID 525 (N): H 9.226 9.226 7.711 1.515 RESID 526 (Q): N 115.619 115.619 118.990 -3.371 RESID 526 (Q): HA 4.358 4.358 4.250 0.108 RESID 526 (Q): C 175.801 175.801 176.993 -1.192 RESID 526 (Q): CA 57.008 57.008 58.187 -1.179 RESID 526 (Q): CB 28.586 28.586 29.426 -0.840 RESID 526 (Q): H 7.290 7.290 8.119 -0.829 RESID 527 (L): N 115.651 115.651 118.477 -2.826 RESID 527 (L): HA 4.130 4.130 4.335 -0.205 RESID 527 (L): C 178.587 178.587 177.777 0.810 RESID 527 (L): CA 55.568 55.568 54.997 0.571 RESID 527 (L): CB 42.148 42.148 41.965 0.183 RESID 527 (L): H 6.944 6.944 8.189 -1.245 RESID 528 (R): N 121.110 121.110 121.013 0.097 RESID 528 (R): HA 4.310 4.310 4.048 0.262 RESID 528 (R): CA 61.278 61.278 61.539 -0.261 RESID 528 (R): CB 28.800 28.800 28.334 0.466 RESID 528 (R): H 8.246 8.246 7.782 0.464 RESID 529 (P): HA 4.432 4.432 4.319 0.113 RESID 529 (P): C 177.119 177.119 177.107 0.012 RESID 529 (P): CA 65.500 65.500 64.840 0.660 RESID 529 (P): CB 31.079 31.079 31.408 -0.329 RESID 530 (L): N 113.140 113.140 115.301 -2.161 RESID 530 (L): HA 4.186 4.186 4.346 -0.160 RESID 530 (L): C 176.839 176.839 177.052 -0.213 RESID 530 (L): CA 54.360 54.360 54.833 -0.473 RESID 530 (L): CB 42.962 42.962 42.066 0.896 RESID 530 (L): H 6.908 6.908 7.160 -0.252 RESID 531 (K): N 114.250 114.250 116.148 -1.898 RESID 531 (K): HA 3.881 3.881 3.901 -0.020 RESID 531 (K): C 173.063 173.063 175.379 -2.316 RESID 531 (K): CA 57.573 57.573 56.763 0.810 RESID 531 (K): CB 28.802 28.802 30.437 -1.635 RESID 531 (K): H 8.120 8.120 7.511 0.609 RESID 532 (V): N 115.759 115.759 119.018 -3.259 RESID 532 (V): HA 3.000 3.000 3.777 -0.777 RESID 532 (V): C 174.337 174.337 176.061 -1.724 RESID 532 (V): CA 64.525 64.525 63.786 0.739 RESID 532 (V): CB 32.785 32.785 30.886 1.899 RESID 532 (V): H 6.477 6.477 7.323 -0.846 RESID 533 (R): N 123.594 123.594 129.104 -5.510 RESID 533 (R): HA 4.457 4.457 4.686 -0.229 RESID 533 (R): C 173.662 173.662 174.230 -0.568 RESID 533 (R): CA 53.844 53.844 55.017 -1.173 RESID 533 (R): CB 31.242 31.242 30.610 0.632 RESID 533 (R): H 8.917 8.917 8.256 0.661 RESID 534 (A): N 123.107 123.107 122.885 0.222 RESID 534 (A): HA 4.663 4.663 5.150 -0.487 RESID 534 (A): C 176.608 176.608 174.984 1.624 RESID 534 (A): CA 51.456 51.456 51.979 -0.523 RESID 534 (A): CB 25.134 25.134 20.781 4.353 RESID 534 (A): H 8.338 8.338 7.716 0.622 RESID 535 (N): N 117.841 117.841 117.024 0.817 RESID 535 (N): HA 6.000 6.000 4.933 1.067 RESID 535 (N): C 170.841 170.841 173.156 -2.315 RESID 535 (N): CA 52.258 52.258 53.964 -1.706 RESID 535 (N): CB 42.060 42.060 40.642 1.418 RESID 535 (N): H 9.052 9.052 8.695 0.357 RESID 536 (L): N 123.199 123.199 127.522 -4.323 RESID 536 (L): HA 4.667 4.667 4.733 -0.066 RESID 536 (L): C 173.345 173.345 173.525 -0.180 RESID 536 (L): CA 54.258 54.258 53.234 1.024 RESID 536 (L): CB 43.282 43.282 45.125 -1.843 RESID 536 (L): H 8.163 8.163 7.543 0.620 RESID 537 (V): N 128.390 128.390 123.897 4.493 RESID 537 (V): HA 4.428 4.428 4.492 -0.064 RESID 537 (V): C 174.411 174.411 173.769 0.642 RESID 537 (V): CA 62.112 62.112 59.828 2.284 RESID 537 (V): CB 34.747 34.747 33.277 1.470 RESID 537 (V): H 8.881 8.881 7.857 1.024 RESID 538 (V): N 118.758 118.758 125.664 -6.906 RESID 538 (V): HA 5.360 5.360 4.464 0.896 RESID 538 (V): CA 56.783 56.783 58.376 -1.593 RESID 538 (V): CB 33.069 33.069 34.589 -1.520 RESID 538 (V): H 8.456 8.456 8.598 -0.142 RESID 539 (P): HA 4.832 4.832 4.675 0.157 RESID 539 (P): C 175.835 175.835 175.777 0.058 RESID 539 (P): CA 62.909 62.909 62.912 -0.003 RESID 539 (P): CB 34.483 34.483 32.139 2.344 RESID 540 (M): N 116.774 116.774 123.910 -7.136 RESID 540 (M): HA 4.372 4.372 4.878 -0.506 RESID 540 (M): C 173.982 173.982 174.800 -0.818 RESID 540 (M): CA 55.763 55.763 53.601 2.162 RESID 540 (M): CB 35.394 35.394 34.476 0.918 RESID 540 (M): H 8.212 8.212 8.232 -0.020 RESID 541 (V): N 127.382 127.382 124.748 2.634 RESID 541 (V): HA 4.851 4.851 4.701 0.150 RESID 541 (V): C 174.789 174.789 175.173 -0.384 RESID 541 (V): CA 61.847 61.847 60.641 1.206 RESID 541 (V): CB 33.092 33.092 33.494 -0.402 RESID 541 (V): H 8.342 8.342 8.719 -0.377 RESID 542 (I): N 126.100 126.100 125.216 0.884 RESID 542 (I): HA 4.225 4.225 4.348 -0.123 RESID 542 (I): C 176.127 176.127 176.008 0.119 RESID 542 (I): CA 60.535 60.535 57.821 2.714 RESID 542 (I): CB 41.569 41.569 39.226 2.343 RESID 542 (I): H 8.687 8.687 9.158 -0.471 RESID 543 (D): N 132.060 132.060 127.789 4.271 RESID 543 (D): HA 4.203 4.203 4.292 -0.089 RESID 543 (D): C 175.231 175.231 175.513 -0.282 RESID 543 (D): CA 55.725 55.725 55.823 -0.098 RESID 543 (D): CB 39.705 39.705 40.517 -0.812 RESID 543 (D): H 10.386 10.386 9.586 0.800 RESID 544 (D): N 111.355 111.355 113.565 -2.210 RESID 544 (D): HA 4.109 4.109 4.379 -0.270 RESID 544 (D): C 174.479 174.479 174.032 0.447 RESID 544 (D): CA 55.744 55.744 55.735 0.009 RESID 544 (D): CB 41.048 41.048 40.157 0.891 RESID 544 (D): H 8.812 8.812 8.718 0.094 RESID 545 (Q): N 117.226 117.226 116.522 0.704 RESID 545 (Q): HA 4.582 4.582 4.676 -0.094 RESID 545 (Q): C 174.762 174.762 174.557 0.205 RESID 545 (Q): CA 53.703 53.703 53.841 -0.138 RESID 545 (Q): CB 31.687 31.687 32.288 -0.601 RESID 545 (Q): H 7.884 7.884 8.487 -0.603 RESID 546 (L): N 123.783 123.783 128.396 -4.613 RESID 546 (L): HA 4.590 4.590 4.490 0.100 RESID 546 (L): C 174.041 174.041 176.318 -2.277 RESID 546 (L): CA 55.029 55.029 55.634 -0.605 RESID 546 (L): CB 42.361 42.361 41.533 0.828 RESID 546 (L): H 9.175 9.175 8.951 0.224 RESID 547 (F): N 132.161 132.161 125.193 6.968 RESID 547 (F): HA 4.564 4.564 4.795 -0.231 RESID 547 (F): C 176.063 176.063 174.296 1.767 RESID 547 (F): CA 59.445 59.445 57.816 1.629 RESID 547 (F): CB 41.069 41.069 41.051 0.018 RESID 547 (F): H 8.925 8.925 8.056 0.869 RESID 548 (G): N 103.713 103.713 105.228 -1.515 RESID 548 (G): C 169.176 169.176 171.213 -2.037 RESID 548 (G): CA 45.906 45.906 44.587 1.319 RESID 548 (G): H 8.025 8.025 7.582 0.443 RESID 549 (L): N 117.457 117.457 119.072 -1.615 RESID 549 (L): HA 4.872 4.872 4.886 -0.014 RESID 549 (L): C 174.008 174.008 173.513 0.495 RESID 549 (L): CA 52.697 52.697 54.860 -2.163 RESID 549 (L): CB 44.641 44.641 46.679 -2.038 RESID 549 (L): H 8.738 8.738 7.503 1.235 RESID 550 (L): N 127.533 127.533 126.402 1.131 RESID 550 (L): HA 4.920 4.920 4.624 0.296 RESID 550 (L): C 175.162 175.162 174.421 0.741 RESID 550 (L): CA 53.922 53.922 53.526 0.396 RESID 550 (L): CB 42.857 42.857 44.261 -1.405 RESID 550 (L): H 9.078 9.078 8.036 1.042 RESID 551 (I): N 123.427 123.427 126.240 -2.813 RESID 551 (I): HA 5.332 5.332 5.021 0.311 RESID 551 (I): C 174.056 174.056 173.795 0.261 RESID 551 (I): CA 59.702 59.702 59.035 0.667 RESID 551 (I): CB 41.568 41.568 41.004 0.564 RESID 551 (I): H 8.382 8.382 7.852 0.530 RESID 552 (A): N 129.153 129.153 127.760 1.393 RESID 552 (A): HA 5.130 5.130 4.284 0.846 RESID 552 (A): C 176.892 176.892 174.416 2.476 RESID 552 (A): CA 49.481 49.481 49.968 -0.487 RESID 552 (A): CB 22.936 22.936 21.502 1.434 RESID 552 (A): H 9.245 9.245 7.592 1.653 RESID 553 (H): N 117.481 117.481 118.446 -0.965 RESID 553 (H): HA 5.879 5.879 4.696 1.183 RESID 553 (H): C 175.709 175.709 173.980 1.729 RESID 553 (H): CA 52.575 52.575 55.074 -2.499 RESID 553 (H): CB 36.391 36.391 33.128 3.263 RESID 553 (H): H 9.584 9.584 8.336 1.248 RESID 554 (Q): N 125.534 125.534 121.258 4.276 RESID 554 (Q): HA 4.604 4.604 4.506 0.098 RESID 554 (Q): C 174.647 174.647 175.785 -1.138 RESID 554 (Q): CA 55.753 55.753 55.054 0.699 RESID 554 (Q): CB 30.350 30.350 29.365 0.985 RESID 554 (Q): H 9.240 9.240 8.868 0.372 RESID 555 (A): N 135.281 135.281 128.032 7.249 RESID 555 (A): HA 4.543 4.543 4.190 0.353 RESID 555 (A): C 177.707 177.707 176.667 1.040 RESID 555 (A): CA 53.062 53.062 52.807 0.255 RESID 555 (A): CB 19.238 19.238 17.921 1.317 RESID 555 (A): H 11.446 11.446 8.557 2.889 RESID 556 (S): N 110.784 110.784 112.762 -1.978 RESID 556 (S): HA 4.190 4.190 4.499 -0.309 RESID 556 (S): C 174.538 174.538 174.656 -0.118 RESID 556 (S): CA 60.691 60.691 58.838 1.853 RESID 556 (S): CB 63.729 63.729 64.970 -1.241 RESID 556 (S): H 8.106 8.106 7.572 0.534 RESID 557 (E): N 118.812 118.812 119.902 -1.090 RESID 557 (E): CA 53.779 53.779 53.638 0.141 RESID 557 (E): CB 30.585 30.585 32.422 -1.837 RESID 557 (E): H 7.380 7.380 8.184 -0.804 RESID 558 (P): HA 4.290 4.290 4.690 -0.400 RESID 558 (P): C 175.238 175.238 175.980 -0.742 RESID 558 (P): CA 62.733 62.733 63.201 -0.468 RESID 558 (P): CB 32.892 32.892 32.650 0.242 RESID 559 (R): N 121.705 121.705 118.813 2.892 RESID 559 (R): HA 3.949 3.949 4.453 -0.504 RESID 559 (R): C 171.339 171.339 173.817 -2.478 RESID 559 (R): CA 55.522 55.522 55.600 -0.078 RESID 559 (R): CB 33.266 33.266 33.606 -0.340 RESID 559 (R): H 8.106 8.106 8.291 -0.185 RESID 560 (Q): N 125.611 125.611 123.729 1.882 RESID 560 (Q): HA 4.386 4.386 3.848 0.538 RESID 560 (Q): C 175.691 175.691 174.884 0.807 RESID 560 (Q): CA 53.655 53.655 54.402 -0.747 RESID 560 (Q): CB 27.650 27.650 29.094 -1.444 RESID 560 (Q): H 8.295 8.295 8.426 -0.131 RESID 561 (W): N 132.619 132.619 125.842 6.777 RESID 561 (W): HA 4.449 4.449 4.825 -0.376 RESID 561 (W): C 176.089 176.089 176.182 -0.093 RESID 561 (W): CA 56.370 56.370 55.755 0.615 RESID 561 (W): CB 28.641 28.641 29.534 -0.893 RESID 561 (W): H 7.899 7.899 6.968 0.931 RESID 562 (Q): N 124.398 124.398 123.745 0.653 RESID 562 (Q): HA 4.465 4.465 4.222 0.243 RESID 562 (Q): C 177.060 177.060 177.221 -0.161 RESID 562 (Q): CA 54.712 54.712 55.569 -0.857 RESID 562 (Q): CB 30.536 30.536 29.704 0.832 RESID 562 (Q): H 9.714 9.714 8.598 1.116 RESID 563 (E): N 124.299 124.299 121.317 2.982 RESID 563 (E): HA 3.913 3.913 4.126 -0.213 RESID 563 (E): C 178.669 178.669 178.907 -0.238 RESID 563 (E): CA 61.261 61.261 59.687 1.574 RESID 563 (E): CB 29.246 29.246 29.315 -0.069 RESID 563 (E): H 9.197 9.197 9.059 0.138 RESID 564 (I): N 115.325 115.325 118.513 -3.188 RESID 564 (I): HA 4.217 4.217 3.816 0.401 RESID 564 (I): C 177.495 177.495 177.659 -0.164 RESID 564 (I): CA 63.396 63.396 64.969 -1.573 RESID 564 (I): CB 37.815 37.815 37.421 0.394 RESID 564 (I): H 8.482 8.482 8.237 0.245 RESID 565 (E): N 121.151 121.151 119.620 1.531 RESID 565 (E): HA 4.014 4.014 4.065 -0.051 RESID 565 (E): C 178.136 178.136 179.396 -1.260 RESID 565 (E): CA 58.734 58.734 59.407 -0.673 RESID 565 (E): CB 29.617 29.617 29.131 0.485 RESID 565 (E): H 6.700 6.700 7.657 -0.957 RESID 566 (I): N 119.835 119.835 120.464 -0.629 RESID 566 (I): HA 3.450 3.450 3.995 -0.545 RESID 566 (I): C 178.664 178.664 177.847 0.817 RESID 566 (I): CA 66.463 66.463 65.302 1.161 RESID 566 (I): CB 38.360 38.360 37.767 0.593 RESID 566 (I): H 8.122 8.122 7.677 0.445 RESID 567 (D): N 120.402 120.402 120.767 -0.365 RESID 567 (D): HA 4.372 4.372 4.303 0.069 RESID 567 (D): C 179.395 179.395 178.677 0.718 RESID 567 (D): CA 57.846 57.846 57.489 0.357 RESID 567 (D): CB 40.610 40.610 40.535 0.075 RESID 567 (D): H 8.503 8.503 8.067 0.436 RESID 568 (Q): N 118.044 118.044 118.329 -0.285 RESID 568 (Q): HA 4.147 4.147 4.028 0.119 RESID 568 (Q): C 179.163 179.163 178.519 0.644 RESID 568 (Q): CA 59.243 59.243 58.684 0.559 RESID 568 (Q): CB 29.668 29.668 28.157 1.511 RESID 568 (Q): H 8.273 8.273 7.813 0.460 RESID 569 (F): N 124.363 124.363 120.339 4.024 RESID 569 (F): HA 4.303 4.303 4.072 0.231 RESID 569 (F): C 177.052 177.052 177.912 -0.860 RESID 569 (F): CA 61.230 61.230 61.886 -0.656 RESID 569 (F): CB 40.614 40.614 38.464 2.150 RESID 569 (F): H 8.962 8.962 7.785 1.177 RESID 570 (S): N 113.474 113.474 115.927 -2.453 RESID 570 (S): HA 4.353 4.353 4.166 0.187 RESID 570 (S): C 177.332 177.332 177.093 0.239 RESID 570 (S): CA 61.727 61.727 62.386 -0.659 RESID 570 (S): CB 62.752 62.752 62.529 0.223 RESID 570 (S): H 8.880 8.880 8.399 0.481 RESID 571 (E): N 122.935 122.935 122.646 0.289 RESID 571 (E): HA 4.151 4.151 4.108 0.043 RESID 571 (E): C 178.900 178.900 179.522 -0.622 RESID 571 (E): CA 59.404 59.404 59.063 0.341 RESID 571 (E): CB 29.340 29.340 29.716 -0.376 RESID 571 (E): H 8.251 8.251 7.719 0.532 RESID 572 (L): N 123.239 123.239 121.328 1.911 RESID 572 (L): HA 4.040 4.040 4.067 -0.027 RESID 572 (L): C 178.222 178.222 178.515 -0.293 RESID 572 (L): CA 58.316 58.316 57.932 0.384 RESID 572 (L): CB 41.446 41.446 41.712 -0.267 RESID 572 (L): H 7.811 7.811 8.445 -0.634 RESID 573 (A): N 120.107 120.107 119.885 0.222 RESID 573 (A): HA 3.704 3.704 4.089 -0.385 RESID 573 (A): C 180.552 180.552 179.898 0.654 RESID 573 (A): CA 55.596 55.596 55.450 0.146 RESID 573 (A): CB 19.404 19.404 18.394 1.010 RESID 573 (A): H 7.636 7.636 8.792 -1.156 RESID 574 (S): N 116.333 116.333 114.156 2.177 RESID 574 (S): HA 4.415 4.415 4.218 0.197 RESID 574 (S): C 177.418 177.418 176.551 0.867 RESID 574 (S): CA 61.750 61.750 61.758 -0.007 RESID 574 (S): CB 62.688 62.688 62.340 0.348 RESID 574 (S): H 8.675 8.675 8.603 0.072 RESID 575 (T): N 120.659 120.659 119.022 1.637 RESID 575 (T): HA 4.001 4.001 3.925 0.076 RESID 575 (T): C 177.033 177.033 176.740 0.293 RESID 575 (T): CA 66.835 66.835 66.710 0.125 RESID 575 (T): CB 68.384 68.384 68.428 -0.044 RESID 575 (T): H 8.870 8.870 8.036 0.834 RESID 576 (G): N 108.168 108.168 108.620 -0.452 RESID 576 (G): C 174.221 174.221 175.672 -1.451 RESID 576 (G): CA 47.808 47.808 46.879 0.929 RESID 576 (G): H 8.687 8.687 7.834 0.853 RESID 577 (S): N 118.111 118.111 117.785 0.326 RESID 577 (S): HA 3.889 3.889 3.842 0.047 RESID 577 (S): C 174.830 174.830 176.465 -1.635 RESID 577 (S): CA 63.606 63.606 61.497 2.109 RESID 577 (S): CB 62.564 62.564 62.788 -0.223 RESID 577 (S): H 8.314 8.314 7.507 0.807 RESID 578 (L): N 122.532 122.532 122.078 0.454 RESID 578 (L): HA 3.785 3.785 4.217 -0.432 RESID 578 (L): C 179.351 179.351 179.279 0.072 RESID 578 (L): CA 58.109 58.109 57.221 0.888 RESID 578 (L): CB 41.837 41.837 41.229 0.608 RESID 578 (L): H 7.841 7.841 7.657 0.184 RESID 579 (V): N 122.455 122.455 118.424 4.031 RESID 579 (V): CA 59.949 59.949 65.863 -5.914 RESID 579 (V): CB 31.167 31.167 31.123 0.044 RESID 579 (V): H 8.789 8.789 7.424 1.365 RESID 582 (R): HA 3.694 3.694 4.175 -0.481 RESID 582 (R): C 170.822 170.822 179.083 -8.261 RESID 582 (R): CA 58.211 58.211 58.797 -0.586 RESID 582 (R): CB 30.031 30.031 30.158 -0.127 RESID 583 (L): N 118.579 118.579 120.767 -2.188 RESID 583 (L): CA 58.995 58.995 57.137 1.858 RESID 583 (L): CB 42.668 42.668 41.538 1.130 RESID 583 (L): H 7.100 7.100 7.283 -0.183 RESID 585 (F): C 176.850 176.850 175.690 1.160 RESID 585 (F): CA 54.882 54.882 56.719 -1.837 RESID 585 (F): CB 41.019 41.019 40.472 0.547 RESID 586 (L): N 122.944 122.944 125.954 -3.010 RESID 586 (L): CA 55.891 55.891 54.978 0.913 RESID 586 (L): CB 42.021 42.021 39.628 2.393 RESID 586 (L): H 8.147 8.147 8.904 -0.757 RESID 587 (E): HA 4.213 4.213 4.124 0.089 RESID 587 (E): C 176.917 176.917 177.813 -0.896 RESID 587 (E): CA 57.437 57.437 57.785 -0.347 RESID 587 (E): CB 30.047 30.047 29.648 0.399 RESID 588 (Q): N 120.604 120.604 120.132 0.472 RESID 588 (Q): CA 57.300 57.300 55.843 1.457 RESID 588 (Q): CB 30.196 30.196 26.771 3.425 RESID 588 (Q): H 8.402 8.402 8.338 0.064 RESID 589 (T): HA 4.167 4.167 4.122 0.045 RESID 589 (T): C 174.851 174.851 175.023 -0.172 RESID 589 (T): CA 62.959 62.959 64.156 -1.197 RESID 589 (T): CB 69.693 69.693 69.134 0.559 RESID 590 (I): N 123.158 123.158 123.226 -0.068 RESID 590 (I): CA 61.524 61.524 60.281 1.243 RESID 590 (I): CB 38.402 38.402 37.416 0.986 RESID 590 (I): H 8.028 8.028 7.821 0.207 RESID 591 (A): HA 4.180 4.180 4.199 -0.019 RESID 591 (A): C 178.457 178.457 178.642 -0.185 RESID 591 (A): CA 53.569 53.569 54.038 -0.469 RESID 591 (A): CB 18.733 18.733 18.738 -0.005 RESID 592 (S): N 113.507 113.507 113.530 -0.023 RESID 592 (S): HA 4.290 4.290 4.250 0.040 RESID 592 (S): C 174.913 174.913 175.006 -0.093 RESID 592 (S): CA 58.992 58.992 60.179 -1.188 RESID 592 (S): CB 63.550 63.550 63.543 0.007 RESID 592 (S): H 7.946 7.946 8.027 -0.081 N HA C CA CB H RESID 431 (A): -9.126 -0.180 0.419 0.774 -0.014 -0.200 RESID 432 (V): -0.169 -0.349 0.529 0.423 0.231 -0.101 RESID 433 (Q): 0.008 ----- ----- -0.111 -1.754 0.097 RESID 435 (S): ----- -0.128 3.312 0.307 0.044 ----- RESID 436 (E): -0.479 0.149 0.011 -1.814 0.349 0.225 RESID 437 (L): -0.081 ----- ----- 0.771 1.045 0.197 RESID 440 (R): ----- -0.586 -2.123 1.314 0.434 ----- RESID 441 (Q): -1.252 -0.664 0.565 0.324 -0.879 -0.457 RESID 442 (A): -2.302 -0.010 2.115 -0.084 0.600 0.359 RESID 443 (I): 4.956 -0.145 -0.143 1.741 0.293 0.398 RESID 444 (F): -0.164 0.165 0.342 -2.769 0.127 0.598 RESID 445 (E): -4.023 0.373 0.479 -1.102 -0.450 0.420 RESID 446 (T): 2.124 0.092 -0.557 0.332 -0.437 0.459 RESID 447 (L): 0.629 -0.361 0.949 1.228 0.881 0.966 RESID 448 (V): -11.397 0.311 -0.463 -2.197 -1.608 -0.464 RESID 449 (A): 2.494 0.254 2.032 -0.455 0.258 -1.324 RESID 450 (K): -0.296 0.083 0.470 -0.868 -0.741 1.247 RESID 451 (G): 0.120 ----- -2.250 0.847 ----- 0.169 RESID 452 (R): 2.175 -0.174 1.283 1.732 0.456 0.155 RESID 453 (E): 0.069 -0.043 0.298 0.293 0.401 0.114 RESID 454 (L): 0.887 0.089 -0.493 0.591 0.501 0.083 RESID 455 (L): -2.109 0.086 0.444 0.147 1.731 -0.001 RESID 456 (A): 4.577 0.076 0.145 0.532 0.268 1.344 RESID 457 (C): -6.633 1.037 -2.345 -4.045 0.295 -0.938 RESID 458 (D): -4.144 0.223 -0.046 1.365 1.237 -1.217 RESID 459 (R): -0.595 0.471 0.911 0.470 1.532 0.577 RESID 460 (V): 7.118 0.650 1.690 1.174 0.594 0.856 RESID 461 (I): -6.521 0.907 0.222 -1.562 1.500 0.726 RESID 462 (V): -5.385 -0.177 -1.198 1.939 -0.682 -0.826 RESID 463 (Y): 9.032 -0.410 -0.837 -0.072 -0.426 1.446 RESID 464 (A): 3.731 -0.414 0.829 0.611 2.219 0.233 RESID 465 (F): -0.708 0.244 0.902 -2.330 1.373 -0.929 RESID 466 (D): -1.356 -0.185 1.649 -1.359 -1.682 -0.232 RESID 467 (D): -1.788 -0.572 0.025 0.027 -0.382 -0.583 RESID 468 (N): -0.908 0.124 -0.572 -0.375 1.620 -0.095 RESID 469 (Y): -1.236 -0.911 0.748 2.735 -1.438 0.205 RESID 470 (V): 4.795 -0.222 ----- 2.443 -3.280 1.313 RESID 471 (G): ----- ----- -2.281 -0.395 ----- ----- RESID 472 (T): 2.058 0.488 0.658 -0.948 0.255 0.170 RESID 473 (V): -3.035 0.453 -0.202 -1.561 -0.991 -0.475 RESID 474 (V): -5.492 0.225 1.441 0.750 -1.082 -0.105 RESID 475 (A): -1.189 -0.160 -0.259 0.285 2.547 0.250 RESID 476 (E): -0.122 0.518 -1.075 -0.574 3.107 -0.035 RESID 477 (S): 1.527 -0.001 1.152 -0.421 -1.060 0.408 RESID 478 (V): 6.272 0.635 -2.053 -0.369 0.497 0.852 RESID 479 (A): 0.244 -0.013 -0.672 -0.270 0.272 0.229 RESID 480 (E): -0.150 -0.013 0.165 0.406 0.396 -0.043 RESID 481 (G): -0.040 ----- 0.312 0.531 ----- 0.063 RESID 482 (W): -2.650 0.235 ----- -0.077 -0.442 -0.155 RESID 483 (P): ----- 0.004 -0.189 0.302 0.919 ----- RESID 484 (Q): -0.632 0.602 0.883 -0.074 -0.670 0.178 RESID 485 (A): 7.826 -0.301 -0.580 -0.554 0.709 3.645 RESID 486 (R): 0.472 -0.486 0.364 2.373 0.527 -0.015 RESID 487 (D): 4.131 -0.040 0.939 1.302 0.173 0.169 RESID 488 (Q): 2.711 -0.360 0.598 2.653 -2.593 0.518 RESID 489 (V): 2.042 0.219 2.416 1.700 -0.711 -0.031 RESID 490 (I): 0.418 0.248 0.377 -0.180 2.257 0.639 RESID 491 (E): 2.786 0.151 -0.902 0.683 -1.998 0.557 RESID 492 (D): 5.245 0.242 ----- -1.475 2.430 1.180 RESID 493 (P): ----- -0.117 0.688 1.083 3.349 ----- RESID 494 (C): 0.066 -0.415 0.584 -1.273 4.727 1.039 RESID 495 (F): -2.831 -0.290 -1.038 3.313 -0.763 -1.524 RESID 496 (R): 0.815 0.453 1.990 0.693 1.356 2.888 RESID 497 (E): -2.097 -0.305 0.611 1.253 -0.168 0.139 RESID 498 (H): -4.990 0.085 ----- -1.668 0.431 0.525 RESID 499 (W): ----- 0.793 -1.252 -1.494 5.657 ----- RESID 500 (V): -0.253 -0.018 0.010 1.256 -0.949 0.501 RESID 501 (E): -2.747 0.232 -0.203 -0.582 -0.028 -0.402 RESID 502 (A): -1.416 0.073 1.683 0.169 0.457 -0.198 RESID 503 (Y): -0.882 -0.067 -0.220 3.972 1.129 0.569 RESID 504 (R): 3.007 -0.121 0.026 0.922 0.610 1.033 RESID 505 (Q): -0.894 -0.037 -0.301 0.117 -0.341 0.009 RESID 506 (G): 0.216 ----- -0.117 0.844 ----- -0.402 RESID 507 (R): 3.562 -0.794 -5.140 2.872 -1.712 0.081 RESID 508 (I): 4.833 0.337 1.775 0.011 0.625 -0.808 RESID 509 (Q): 3.703 0.354 0.054 -1.003 -0.482 0.177 RESID 510 (A): 3.942 -0.926 -1.198 0.219 -0.041 0.320 RESID 511 (T): -0.200 -0.126 -0.066 0.659 -1.035 0.274 RESID 512 (T): 7.537 0.780 -1.033 -2.262 0.255 0.343 RESID 513 (D): -5.690 0.096 2.437 -0.010 1.848 -0.720 RESID 514 (I): 5.774 -0.249 -0.399 -0.027 0.726 0.631 RESID 515 (F): -2.709 0.043 0.354 -1.090 -0.644 -0.097 RESID 516 (K): 2.353 0.280 -0.079 -1.314 -0.570 -0.657 RESID 517 (A): -0.189 0.026 -0.231 0.038 1.262 0.241 RESID 518 (G): -3.154 ----- 0.206 1.166 ----- -0.025 RESID 519 (L): 2.969 0.166 0.088 -1.824 1.978 0.034 RESID 520 (T): -5.757 -0.121 ----- -1.299 0.716 -1.215 RESID 521 (E): -3.656 -0.223 0.769 1.054 0.709 -0.836 RESID 522 (C): 5.412 -0.201 0.891 0.797 6.196 -0.623 RESID 523 (H): -4.047 -0.419 0.823 -0.429 -0.341 -1.183 RESID 524 (L): -0.407 0.143 1.355 0.237 0.289 0.805 RESID 525 (N): 2.617 0.013 -0.109 0.368 -0.155 1.515 RESID 526 (Q): -3.371 0.108 -1.192 -1.179 -0.840 -0.829 RESID 527 (L): -2.826 -0.205 0.810 0.571 0.183 -1.245 RESID 528 (R): 0.097 0.262 ----- -0.261 0.466 0.464 RESID 529 (P): ----- 0.113 0.012 0.660 -0.329 ----- RESID 530 (L): -2.161 -0.160 -0.213 -0.473 0.896 -0.252 RESID 531 (K): -1.898 -0.020 -2.316 0.810 -1.635 0.609 RESID 532 (V): -3.259 -0.777 -1.724 0.739 1.899 -0.846 RESID 533 (R): -5.510 -0.229 -0.568 -1.173 0.632 0.661 RESID 534 (A): 0.222 -0.487 1.624 -0.523 4.353 0.622 RESID 535 (N): 0.817 1.067 -2.315 -1.706 1.418 0.357 RESID 536 (L): -4.323 -0.066 -0.180 1.024 -1.843 0.620 RESID 537 (V): 4.493 -0.064 0.642 2.284 1.470 1.024 RESID 538 (V): -6.906 0.896 ----- -1.593 -1.520 -0.142 RESID 539 (P): ----- 0.157 0.058 -0.003 2.344 ----- RESID 540 (M): -7.136 -0.506 -0.818 2.162 0.918 -0.020 RESID 541 (V): 2.634 0.150 -0.384 1.206 -0.402 -0.377 RESID 542 (I): 0.884 -0.123 0.119 2.714 2.343 -0.471 RESID 543 (D): 4.271 -0.089 -0.282 -0.098 -0.812 0.800 RESID 544 (D): -2.210 -0.270 0.447 0.009 0.891 0.094 RESID 545 (Q): 0.704 -0.094 0.205 -0.138 -0.601 -0.603 RESID 546 (L): -4.613 0.100 -2.277 -0.605 0.828 0.224 RESID 547 (F): 6.968 -0.231 1.767 1.629 0.018 0.869 RESID 548 (G): -1.515 ----- -2.037 1.319 ----- 0.443 RESID 549 (L): -1.615 -0.014 0.495 -2.163 -2.038 1.235 RESID 550 (L): 1.131 0.296 0.741 0.396 -1.405 1.042 RESID 551 (I): -2.813 0.311 0.261 0.667 0.564 0.530 RESID 552 (A): 1.393 0.846 2.476 -0.487 1.434 1.653 RESID 553 (H): -0.965 1.183 1.729 -2.499 3.263 1.248 RESID 554 (Q): 4.276 0.098 -1.138 0.699 0.985 0.372 RESID 555 (A): 7.249 0.353 1.040 0.255 1.317 2.889 RESID 556 (S): -1.978 -0.309 -0.118 1.853 -1.241 0.534 RESID 557 (E): -1.090 ----- ----- 0.141 -1.837 -0.804 RESID 558 (P): ----- -0.400 -0.742 -0.468 0.242 ----- RESID 559 (R): 2.892 -0.504 -2.478 -0.078 -0.340 -0.185 RESID 560 (Q): 1.882 0.538 0.807 -0.747 -1.444 -0.131 RESID 561 (W): 6.777 -0.376 -0.093 0.615 -0.893 0.931 RESID 562 (Q): 0.653 0.243 -0.161 -0.857 0.832 1.116 RESID 563 (E): 2.982 -0.213 -0.238 1.574 -0.069 0.138 RESID 564 (I): -3.188 0.401 -0.164 -1.573 0.394 0.245 RESID 565 (E): 1.531 -0.051 -1.260 -0.673 0.485 -0.957 RESID 566 (I): -0.629 -0.545 0.817 1.161 0.593 0.445 RESID 567 (D): -0.365 0.069 0.718 0.357 0.075 0.436 RESID 568 (Q): -0.285 0.119 0.644 0.559 1.511 0.460 RESID 569 (F): 4.024 0.231 -0.860 -0.656 2.150 1.177 RESID 570 (S): -2.453 0.187 0.239 -0.659 0.223 0.481 RESID 571 (E): 0.289 0.043 -0.622 0.341 -0.376 0.532 RESID 572 (L): 1.911 -0.027 -0.293 0.384 -0.267 -0.634 RESID 573 (A): 0.222 -0.385 0.654 0.146 1.010 -1.156 RESID 574 (S): 2.177 0.197 0.867 -0.007 0.348 0.072 RESID 575 (T): 1.637 0.076 0.293 0.125 -0.044 0.834 RESID 576 (G): -0.452 ----- -1.451 0.929 ----- 0.853 RESID 577 (S): 0.326 0.047 -1.635 2.109 -0.223 0.807 RESID 578 (L): 0.454 -0.432 0.072 0.888 0.608 0.184 RESID 579 (V): 4.031 ----- ----- -5.914 0.044 1.365 RESID 582 (R): ----- -0.481 -8.261 -0.586 -0.127 ----- RESID 583 (L): -2.188 ----- ----- 1.858 1.130 -0.183 RESID 585 (F): ----- ----- 1.160 -1.837 0.547 ----- RESID 586 (L): -3.010 ----- ----- 0.913 2.393 -0.757 RESID 587 (E): ----- 0.089 -0.896 -0.347 0.399 ----- RESID 588 (Q): 0.472 ----- ----- 1.457 3.425 0.064 RESID 589 (T): ----- 0.045 -0.172 -1.197 0.559 ----- RESID 590 (I): -0.068 ----- ----- 1.243 0.986 0.207 RESID 591 (A): ----- -0.019 -0.185 -0.469 -0.005 ----- RESID 592 (S): -0.023 0.040 -0.093 -1.188 0.007 -0.081 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 143 Average Difference: -0.126 +/- 3.580 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 152 Average Difference: -0.020 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.363 ppm Count: 141 Average Difference: 0.022 +/- 1.367 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 157 Average Difference: -0.108 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 150 Average Difference: -0.411 +/- 1.436 ppm DATA CS_STAT_INFO HN RMS: 0.816 ppm Count: 143 Average Difference: -0.229 +/- 0.786 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 430 (A): N 132.375 132.375 122.833 9.542 RESID 430 (A): CA 51.092 51.092 51.935 -0.843 RESID 430 (A): CB 21.474 21.474 20.367 1.107 RESID 430 (A): H 8.772 8.772 8.229 0.543 RESID 431 (A): N 117.710 117.710 123.917 -6.207 RESID 431 (A): HA 4.346 4.346 4.164 0.182 RESID 431 (A): C 177.537 177.537 176.984 0.553 RESID 431 (A): CA 52.341 52.341 52.244 0.097 RESID 431 (A): CB 19.209 19.209 18.293 0.916 RESID 431 (A): H 8.180 8.180 8.105 0.075 RESID 432 (V): N 120.378 120.378 117.074 3.304 RESID 432 (V): HA 4.045 4.045 3.967 0.078 RESID 432 (V): C 175.692 175.692 176.188 -0.496 RESID 432 (V): CA 62.172 62.172 62.590 -0.418 RESID 432 (V): CB 33.029 33.029 32.397 0.632 RESID 432 (V): H 8.191 8.191 7.703 0.488 RESID 433 (Q): N 124.398 124.398 124.550 -0.152 RESID 433 (Q): CA 54.855 54.855 55.687 -0.832 RESID 433 (Q): CB 29.530 29.530 29.016 0.514 RESID 433 (Q): H 8.525 8.525 8.345 0.180 RESID 435 (S): HA 4.074 4.074 4.235 -0.161 RESID 435 (S): C 178.865 178.865 176.187 2.678 RESID 435 (S): CA 60.402 60.402 59.900 0.502 RESID 435 (S): CB 62.858 62.858 62.694 0.164 RESID 436 (E): N 119.935 119.935 121.374 -1.439 RESID 436 (E): HA 4.309 4.309 4.161 0.148 RESID 436 (E): C 176.654 176.654 175.369 1.285 RESID 436 (E): CA 56.095 56.095 55.726 0.369 RESID 436 (E): CB 30.278 30.278 28.695 1.583 RESID 436 (E): H 7.847 7.847 7.642 0.205 RESID 437 (L): N 120.616 120.616 120.749 -0.133 RESID 437 (L): CA 55.492 55.492 55.061 0.431 RESID 437 (L): CB 43.512 43.512 42.435 1.077 RESID 437 (L): H 7.349 7.349 7.594 -0.245 RESID 440 (R): HA 3.274 3.274 3.850 -0.576 RESID 440 (R): C 175.983 175.983 177.998 -2.015 RESID 440 (R): CA 60.018 60.018 59.067 0.951 RESID 440 (R): CB 30.268 30.268 30.162 0.106 RESID 441 (Q): N 117.801 117.801 118.746 -0.945 RESID 441 (Q): HA 3.804 3.804 4.461 -0.657 RESID 441 (Q): C 178.030 178.030 177.802 0.228 RESID 441 (Q): CA 58.764 58.764 58.983 -0.220 RESID 441 (Q): CB 27.434 27.434 28.489 -1.055 RESID 441 (Q): H 8.079 8.079 8.620 -0.541 RESID 442 (A): N 120.194 120.194 122.374 -2.180 RESID 442 (A): HA 4.123 4.123 4.120 0.003 RESID 442 (A): C 181.577 181.577 179.576 2.001 RESID 442 (A): CA 54.940 54.940 54.986 -0.046 RESID 442 (A): CB 18.705 18.705 18.147 0.558 RESID 442 (A): H 7.914 7.914 7.712 0.202 RESID 443 (I): N 120.712 120.712 115.792 4.920 RESID 443 (I): HA 3.445 3.445 3.580 -0.135 RESID 443 (I): C 177.663 177.663 177.810 -0.147 RESID 443 (I): CA 65.907 65.907 64.170 1.737 RESID 443 (I): CB 37.169 37.169 36.885 0.284 RESID 443 (I): H 7.663 7.663 7.295 0.368 RESID 444 (F): N 119.033 119.033 119.169 -0.136 RESID 444 (F): HA 4.311 4.311 4.159 0.152 RESID 444 (F): C 178.273 178.273 177.952 0.321 RESID 444 (F): CA 58.956 58.956 61.545 -2.589 RESID 444 (F): CB 38.154 38.154 38.023 0.131 RESID 444 (F): H 8.077 8.077 7.450 0.626 RESID 445 (E): N 115.469 115.469 118.828 -3.359 RESID 445 (E): HA 4.399 4.399 4.029 0.370 RESID 445 (E): C 179.822 179.822 179.128 0.694 RESID 445 (E): CA 58.472 58.472 59.815 -1.343 RESID 445 (E): CB 28.797 28.797 29.162 -0.365 RESID 445 (E): H 8.746 8.746 8.451 0.295 RESID 446 (T): N 117.987 117.987 116.468 1.519 RESID 446 (T): HA 4.067 4.067 4.065 0.002 RESID 446 (T): C 175.802 175.802 176.599 -0.797 RESID 446 (T): CA 66.959 66.959 66.134 0.825 RESID 446 (T): CB 68.289 68.289 68.439 -0.150 RESID 446 (T): H 8.139 8.139 7.528 0.611 RESID 447 (L): N 122.061 122.061 121.247 0.814 RESID 447 (L): HA 3.874 3.874 4.188 -0.314 RESID 447 (L): C 179.377 179.377 178.583 0.794 RESID 447 (L): CA 58.858 58.858 57.840 1.018 RESID 447 (L): CB 42.709 42.709 41.440 1.269 RESID 447 (L): H 8.608 8.608 7.753 0.855 RESID 448 (V): N 108.293 108.293 118.822 -10.529 RESID 448 (V): HA 3.973 3.973 3.778 0.195 RESID 448 (V): C 177.414 177.414 178.247 -0.833 RESID 448 (V): CA 64.624 64.624 64.905 -0.281 RESID 448 (V): CB 29.895 29.895 30.081 -0.186 RESID 448 (V): H 7.783 7.783 8.203 -0.420 RESID 449 (A): N 124.901 124.901 122.582 2.319 RESID 449 (A): HA 4.291 4.291 4.028 0.263 RESID 449 (A): C 181.177 181.177 179.622 1.555 RESID 449 (A): CA 55.144 55.144 55.559 -0.415 RESID 449 (A): CB 18.558 18.558 18.354 0.204 RESID 449 (A): H 7.477 7.477 8.875 -1.398 RESID 450 (K): N 118.438 118.438 119.239 -0.801 RESID 450 (K): HA 4.194 4.194 4.164 0.030 RESID 450 (K): C 180.027 180.027 179.527 0.500 RESID 450 (K): CA 58.274 58.274 59.251 -0.977 RESID 450 (K): CB 31.673 31.673 32.253 -0.580 RESID 450 (K): H 8.835 8.835 7.570 1.265 RESID 451 (G): N 108.035 108.035 107.535 0.500 RESID 451 (G): C 173.706 173.706 176.211 -2.505 RESID 451 (G): CA 47.992 47.992 47.386 0.606 RESID 451 (G): H 8.765 8.765 8.511 0.254 RESID 452 (R): N 122.460 122.460 120.326 2.134 RESID 452 (R): HA 4.080 4.080 4.186 -0.106 RESID 452 (R): C 178.863 178.863 178.582 0.281 RESID 452 (R): CA 60.572 60.572 58.944 1.628 RESID 452 (R): CB 30.407 30.407 29.863 0.544 RESID 452 (R): H 8.272 8.272 7.957 0.315 RESID 453 (E): N 119.784 119.784 120.214 -0.430 RESID 453 (E): HA 4.096 4.096 4.164 -0.068 RESID 453 (E): C 178.778 178.778 178.301 0.477 RESID 453 (E): CA 59.023 59.023 58.787 0.236 RESID 453 (E): CB 30.241 30.241 29.887 0.354 RESID 453 (E): H 7.894 7.894 7.725 0.169 RESID 454 (L): N 119.313 119.313 118.427 0.886 RESID 454 (L): HA 4.171 4.171 4.039 0.132 RESID 454 (L): C 178.457 178.457 178.823 -0.366 RESID 454 (L): CA 57.869 57.869 57.481 0.388 RESID 454 (L): CB 42.922 42.922 42.184 0.738 RESID 454 (L): H 8.328 8.328 8.475 -0.147 RESID 455 (L): N 113.192 113.192 115.062 -1.870 RESID 455 (L): HA 4.380 4.380 4.343 0.037 RESID 455 (L): C 176.795 176.795 176.419 0.376 RESID 455 (L): CA 54.643 54.643 54.309 0.334 RESID 455 (L): CB 43.897 43.897 42.315 1.582 RESID 455 (L): H 7.424 7.424 7.343 0.081 RESID 456 (A): N 124.175 124.175 119.676 4.499 RESID 456 (A): HA 4.244 4.244 4.097 0.147 RESID 456 (A): C 177.051 177.051 176.602 0.449 RESID 456 (A): CA 52.975 52.975 52.624 0.351 RESID 456 (A): CB 16.514 16.514 16.321 0.193 RESID 456 (A): H 8.573 8.573 7.769 0.804 RESID 457 (C): N 111.282 111.282 118.687 -7.405 RESID 457 (C): HA 5.592 5.592 4.534 1.058 RESID 457 (C): C 172.935 172.935 175.187 -2.252 RESID 457 (C): CA 54.876 54.876 59.102 -4.226 RESID 457 (C): CB 29.887 29.887 30.489 -0.602 RESID 457 (C): H 7.000 7.000 8.048 -1.048 RESID 458 (D): N 117.373 117.373 122.962 -5.589 RESID 458 (D): HA 4.834 4.834 4.614 0.220 RESID 458 (D): C 175.463 175.463 175.753 -0.290 RESID 458 (D): CA 57.972 57.972 56.615 1.357 RESID 458 (D): CB 42.753 42.753 41.350 1.403 RESID 458 (D): H 7.265 7.265 8.525 -1.260 RESID 459 (R): N 117.328 117.328 117.967 -0.639 RESID 459 (R): HA 5.511 5.511 4.964 0.547 RESID 459 (R): C 174.652 174.652 173.713 0.939 RESID 459 (R): CA 55.593 55.593 55.128 0.465 RESID 459 (R): CB 35.294 35.294 33.706 1.588 RESID 459 (R): H 8.099 8.099 7.451 0.648 RESID 460 (V): N 127.029 127.029 119.162 7.867 RESID 460 (V): HA 5.182 5.182 4.469 0.713 RESID 460 (V): C 174.538 174.538 172.860 1.678 RESID 460 (V): CA 61.684 61.684 60.856 0.828 RESID 460 (V): CB 35.157 35.157 34.991 0.166 RESID 460 (V): H 9.215 9.215 8.647 0.568 RESID 461 (I): N 118.191 118.191 124.378 -6.187 RESID 461 (I): HA 5.269 5.269 4.438 0.831 RESID 461 (I): C 174.436 174.436 174.404 0.032 RESID 461 (I): CA 58.897 58.897 60.223 -1.326 RESID 461 (I): CB 41.973 41.973 40.989 0.984 RESID 461 (I): H 9.051 9.051 8.405 0.646 RESID 462 (V): N 119.036 119.036 123.186 -4.150 RESID 462 (V): HA 4.218 4.218 4.461 -0.243 RESID 462 (V): C 173.040 173.040 174.106 -1.066 RESID 462 (V): CA 62.382 62.382 60.867 1.515 RESID 462 (V): CB 33.016 33.016 34.182 -1.166 RESID 462 (V): H 7.266 7.266 8.025 -0.759 RESID 463 (Y): N 131.813 131.813 123.088 8.725 RESID 463 (Y): HA 4.634 4.634 5.133 -0.499 RESID 463 (Y): C 172.062 172.062 172.671 -0.609 RESID 463 (Y): CA 54.971 54.971 54.963 0.008 RESID 463 (Y): CB 40.572 40.572 41.489 -0.917 RESID 463 (Y): H 8.796 8.796 7.505 1.290 RESID 464 (A): N 127.309 127.309 121.262 6.047 RESID 464 (A): HA 3.810 3.810 4.178 -0.368 RESID 464 (A): C 176.605 176.605 175.703 0.902 RESID 464 (A): CA 50.931 50.931 49.932 0.999 RESID 464 (A): CB 21.945 21.945 20.534 1.411 RESID 464 (A): H 8.423 8.423 8.256 0.167 RESID 465 (F): N 119.567 119.567 121.218 -1.651 RESID 465 (F): HA 4.635 4.635 4.574 0.061 RESID 465 (F): C 176.576 176.576 175.432 1.144 RESID 465 (F): CA 57.430 57.430 59.701 -2.271 RESID 465 (F): CB 41.434 41.434 40.442 0.992 RESID 465 (F): H 7.687 7.687 8.816 -1.129 RESID 466 (D): N 120.914 120.914 122.523 -1.609 RESID 466 (D): HA 4.699 4.699 4.852 -0.153 RESID 466 (D): C 178.481 178.481 176.723 1.758 RESID 466 (D): CA 51.837 51.837 53.192 -1.355 RESID 466 (D): CB 40.950 40.950 42.663 -1.713 RESID 466 (D): H 7.829 7.829 8.081 -0.252 RESID 467 (D): N 115.889 115.889 117.147 -1.258 RESID 467 (D): HA 4.018 4.018 4.376 -0.358 RESID 467 (D): C 176.022 176.022 175.669 0.353 RESID 467 (D): CA 56.052 56.052 55.127 0.925 RESID 467 (D): CB 40.144 40.144 40.277 -0.133 RESID 467 (D): H 8.138 8.138 8.645 -0.507 RESID 468 (N): N 116.903 116.903 117.358 -0.455 RESID 468 (N): HA 4.954 4.954 4.663 0.291 RESID 468 (N): C 174.155 174.155 174.980 -0.825 RESID 468 (N): CA 52.052 52.052 51.931 0.121 RESID 468 (N): CB 39.733 39.733 37.965 1.768 RESID 468 (N): H 8.076 8.076 8.235 -0.159 RESID 469 (Y): N 112.788 112.788 113.089 -0.301 RESID 469 (Y): HA 3.249 3.249 4.172 -0.923 RESID 469 (Y): C 175.377 175.377 174.599 0.778 RESID 469 (Y): CA 61.891 61.891 58.799 3.092 RESID 469 (Y): CB 34.352 34.352 35.899 -1.547 RESID 469 (Y): H 7.785 7.785 7.124 0.661 RESID 470 (V): N 122.718 122.718 118.638 4.080 RESID 470 (V): HA 4.010 4.010 4.234 -0.224 RESID 470 (V): CA 63.699 63.699 62.123 1.577 RESID 470 (V): CB 30.721 30.721 33.025 -2.304 RESID 470 (V): H 8.666 8.666 7.333 1.333 RESID 471 (G): C 170.959 170.959 172.874 -1.915 RESID 471 (G): CA 43.674 43.674 43.889 -0.215 RESID 472 (T): N 118.003 118.003 115.336 2.667 RESID 472 (T): HA 4.931 4.931 4.547 0.384 RESID 472 (T): C 174.282 174.282 174.124 0.158 RESID 472 (T): CA 61.142 61.142 62.063 -0.921 RESID 472 (T): CB 70.941 70.941 71.180 -0.239 RESID 472 (T): H 8.150 8.150 8.081 0.069 RESID 473 (V): N 126.802 126.802 130.287 -3.485 RESID 473 (V): HA 4.552 4.552 4.214 0.338 RESID 473 (V): C 175.472 175.472 176.301 -0.829 RESID 473 (V): CA 62.066 62.066 62.706 -0.640 RESID 473 (V): CB 29.572 29.572 29.582 -0.010 RESID 473 (V): H 8.740 8.740 9.167 -0.427 RESID 474 (V): N 122.729 122.729 122.950 -0.221 RESID 474 (V): HA 4.394 4.394 4.115 0.279 RESID 474 (V): C 175.653 175.653 174.927 0.726 RESID 474 (V): CA 62.168 62.168 62.667 -0.499 RESID 474 (V): CB 32.041 32.041 31.721 0.320 RESID 474 (V): H 7.753 7.753 8.033 -0.280 RESID 475 (A): N 117.768 117.768 119.196 -1.428 RESID 475 (A): HA 4.493 4.493 4.598 -0.105 RESID 475 (A): C 174.317 174.317 174.408 -0.091 RESID 475 (A): CA 52.144 52.144 51.986 0.158 RESID 475 (A): CB 23.434 23.434 21.414 2.020 RESID 475 (A): H 7.366 7.366 7.094 0.272 RESID 476 (E): N 122.294 122.294 122.427 -0.133 RESID 476 (E): HA 5.143 5.143 4.654 0.489 RESID 476 (E): C 173.452 173.452 174.581 -1.129 RESID 476 (E): CA 55.216 55.216 55.434 -0.218 RESID 476 (E): CB 36.288 36.288 33.534 2.754 RESID 476 (E): H 8.455 8.455 8.500 -0.045 RESID 477 (S): N 121.014 121.014 120.486 0.528 RESID 477 (S): HA 4.910 4.910 4.971 -0.061 RESID 477 (S): C 173.417 173.417 172.593 0.824 RESID 477 (S): CA 56.576 56.576 57.455 -0.879 RESID 477 (S): CB 63.836 63.836 65.777 -1.941 RESID 477 (S): H 8.867 8.867 8.598 0.269 RESID 478 (V): N 128.791 128.791 120.438 8.353 RESID 478 (V): HA 5.361 5.361 4.697 0.664 RESID 478 (V): C 172.729 172.729 175.074 -2.345 RESID 478 (V): CA 58.657 58.657 59.602 -0.945 RESID 478 (V): CB 35.971 35.971 35.436 0.535 RESID 478 (V): H 9.143 9.143 8.426 0.717 RESID 479 (A): N 129.671 129.671 129.659 0.012 RESID 479 (A): HA 4.373 4.373 4.403 -0.030 RESID 479 (A): C 176.732 176.732 177.374 -0.642 RESID 479 (A): CA 52.231 52.231 52.503 -0.272 RESID 479 (A): CB 20.053 20.053 19.768 0.285 RESID 479 (A): H 8.632 8.632 8.478 0.154 RESID 480 (E): N 120.434 120.434 120.529 -0.095 RESID 480 (E): HA 4.028 4.028 4.051 -0.023 RESID 480 (E): C 177.151 177.151 176.986 0.165 RESID 480 (E): CA 58.179 58.179 57.766 0.414 RESID 480 (E): CB 29.797 29.797 29.395 0.402 RESID 480 (E): H 8.558 8.558 8.613 -0.055 RESID 481 (G): N 110.914 110.914 110.939 -0.025 RESID 481 (G): C 174.073 174.073 173.793 0.280 RESID 481 (G): CA 44.681 44.681 44.163 0.517 RESID 481 (G): H 8.539 8.539 8.484 0.055 RESID 482 (W): N 119.508 119.508 122.178 -2.670 RESID 482 (W): HA 5.290 5.290 5.051 0.239 RESID 482 (W): CA 53.659 53.659 53.783 -0.124 RESID 482 (W): CB 29.487 29.487 29.950 -0.463 RESID 482 (W): H 7.009 7.009 7.168 -0.159 RESID 483 (P): HA 4.426 4.426 4.418 0.008 RESID 483 (P): C 175.722 175.722 175.731 -0.009 RESID 483 (P): CA 63.259 63.259 63.085 0.174 RESID 483 (P): CB 33.238 33.238 32.381 0.857 RESID 484 (Q): N 121.488 121.488 121.798 -0.310 RESID 484 (Q): HA 4.936 4.936 4.361 0.575 RESID 484 (Q): C 176.405 176.405 175.536 0.869 RESID 484 (Q): CA 55.688 55.688 55.636 0.052 RESID 484 (Q): CB 29.565 29.565 30.602 -1.037 RESID 484 (Q): H 8.646 8.646 8.445 0.201 RESID 485 (A): N 133.617 133.617 126.053 7.564 RESID 485 (A): HA 4.340 4.340 4.593 -0.253 RESID 485 (A): C 176.317 176.317 176.551 -0.234 RESID 485 (A): CA 51.289 51.289 52.061 -0.772 RESID 485 (A): CB 20.581 20.581 19.896 0.685 RESID 485 (A): H 11.964 11.964 8.469 3.495 RESID 486 (R): N 119.720 119.720 119.514 0.206 RESID 486 (R): HA 3.300 3.300 3.914 -0.614 RESID 486 (R): C 175.502 175.502 175.562 -0.060 RESID 486 (R): CA 59.200 59.200 56.432 2.768 RESID 486 (R): CB 30.648 30.648 28.975 1.673 RESID 486 (R): H 8.235 8.235 8.122 0.113 RESID 487 (D): N 119.936 119.936 119.366 0.570 RESID 487 (D): HA 4.141 4.141 4.178 -0.037 RESID 487 (D): C 175.557 175.557 174.452 1.105 RESID 487 (D): CA 57.148 57.148 55.930 1.218 RESID 487 (D): CB 39.031 39.031 40.307 -1.276 RESID 487 (D): H 9.023 9.023 8.915 0.108 RESID 488 (Q): N 119.954 119.954 117.093 2.861 RESID 488 (Q): HA 4.147 4.147 4.522 -0.375 RESID 488 (Q): C 174.993 174.993 174.701 0.292 RESID 488 (Q): CA 57.475 57.475 54.771 2.704 RESID 488 (Q): CB 28.866 28.866 31.494 -2.628 RESID 488 (Q): H 8.200 8.200 7.625 0.575 RESID 489 (V): N 124.202 124.202 122.437 1.765 RESID 489 (V): HA 4.593 4.593 4.285 0.308 RESID 489 (V): C 177.060 177.060 175.403 1.657 RESID 489 (V): CA 61.871 61.871 61.116 0.755 RESID 489 (V): CB 32.575 32.575 32.512 0.063 RESID 489 (V): H 8.379 8.379 8.468 -0.089 RESID 490 (I): N 128.772 128.772 127.803 0.969 RESID 490 (I): HA 4.433 4.433 4.160 0.273 RESID 490 (I): C 174.634 174.634 174.510 0.124 RESID 490 (I): CA 60.464 60.464 60.471 -0.007 RESID 490 (I): CB 41.025 41.025 38.455 2.570 RESID 490 (I): H 8.952 8.952 8.339 0.613 RESID 491 (E): N 130.867 130.867 128.460 2.407 RESID 491 (E): HA 4.598 4.598 4.481 0.117 RESID 491 (E): C 174.015 174.015 174.515 -0.500 RESID 491 (E): CA 55.930 55.930 55.425 0.505 RESID 491 (E): CB 28.942 28.942 30.741 -1.799 RESID 491 (E): H 9.289 9.289 8.682 0.607 RESID 492 (D): N 130.401 130.401 126.483 3.918 RESID 492 (D): HA 5.210 5.210 4.992 0.218 RESID 492 (D): CA 50.160 50.160 51.704 -1.544 RESID 492 (D): CB 43.965 43.965 42.912 1.053 RESID 492 (D): H 9.437 9.437 8.398 1.039 RESID 493 (P): HA 4.359 4.359 4.309 0.050 RESID 493 (P): C 176.079 176.079 175.769 0.310 RESID 493 (P): CA 63.617 63.617 62.818 0.799 RESID 493 (P): CB 33.300 33.300 29.901 3.399 RESID 494 (C): N 117.251 117.251 118.740 -1.489 RESID 494 (C): HA 4.147 4.147 4.439 -0.292 RESID 494 (C): C 176.789 176.789 176.415 0.374 RESID 494 (C): CA 58.195 58.195 59.541 -1.346 RESID 494 (C): CB 33.343 33.343 28.794 4.549 RESID 494 (C): H 8.806 8.806 7.878 0.928 RESID 495 (F): N 118.785 118.785 121.487 -2.702 RESID 495 (F): HA 4.328 4.328 4.538 -0.210 RESID 495 (F): C 176.529 176.529 177.543 -1.014 RESID 495 (F): CA 63.265 63.265 59.799 3.466 RESID 495 (F): CB 37.239 37.239 37.917 -0.678 RESID 495 (F): H 6.799 6.799 8.093 -1.294 RESID 496 (R): N 118.755 118.755 119.218 -0.463 RESID 496 (R): HA 3.692 3.692 3.326 0.366 RESID 496 (R): C 178.119 178.119 176.318 1.801 RESID 496 (R): CA 58.495 58.495 57.964 0.531 RESID 496 (R): CB 29.942 29.942 28.296 1.646 RESID 496 (R): H 9.000 9.000 5.929 3.071 RESID 497 (E): N 115.895 115.895 118.236 -2.341 RESID 497 (E): HA 3.858 3.858 3.484 0.374 RESID 497 (E): C 177.981 177.981 176.936 1.045 RESID 497 (E): CA 58.920 58.920 57.468 1.452 RESID 497 (E): CB 29.841 29.841 29.591 0.250 RESID 497 (E): H 7.849 7.849 7.670 0.179 RESID 498 (H): N 111.119 111.119 116.209 -5.090 RESID 498 (H): HA 4.710 4.710 4.550 0.160 RESID 498 (H): CA 55.904 55.904 57.531 -1.627 RESID 498 (H): CB 30.890 30.890 30.404 0.486 RESID 498 (H): H 7.717 7.717 7.117 0.600 RESID 499 (W): HA 5.476 5.476 4.581 0.895 RESID 499 (W): C 176.398 176.398 177.639 -1.241 RESID 499 (W): CA 58.111 58.111 61.305 -3.194 RESID 499 (W): CB 34.294 34.294 28.885 5.409 RESID 500 (V): N 121.907 121.907 122.002 -0.095 RESID 500 (V): HA 3.421 3.421 3.318 0.103 RESID 500 (V): C 177.163 177.163 177.037 0.126 RESID 500 (V): CA 68.043 68.043 66.627 1.416 RESID 500 (V): CB 31.127 31.127 31.492 -0.365 RESID 500 (V): H 8.071 8.071 7.565 0.506 RESID 501 (E): N 117.634 117.634 119.216 -1.582 RESID 501 (E): HA 4.130 4.130 3.937 0.193 RESID 501 (E): C 178.314 178.314 178.551 -0.237 RESID 501 (E): CA 58.781 58.781 59.228 -0.447 RESID 501 (E): CB 28.631 28.631 28.626 0.005 RESID 501 (E): H 8.188 8.188 8.237 -0.049 RESID 502 (A): N 120.830 120.830 122.390 -1.560 RESID 502 (A): HA 4.106 4.106 4.056 0.050 RESID 502 (A): C 181.963 181.963 180.294 1.669 RESID 502 (A): CA 54.953 54.953 54.656 0.297 RESID 502 (A): CB 18.558 18.558 18.149 0.409 RESID 502 (A): H 7.996 7.996 7.796 0.200 RESID 503 (Y): N 118.238 118.238 119.463 -1.225 RESID 503 (Y): HA 4.362 4.362 4.427 -0.065 RESID 503 (Y): C 178.723 178.723 179.177 -0.454 RESID 503 (Y): CA 64.148 64.148 60.104 4.044 RESID 503 (Y): CB 39.126 39.126 37.963 1.163 RESID 503 (Y): H 8.665 8.665 8.814 -0.149 RESID 504 (R): N 121.723 121.723 118.490 3.233 RESID 504 (R): HA 3.905 3.905 4.125 -0.220 RESID 504 (R): C 177.714 177.714 177.927 -0.213 RESID 504 (R): CA 59.679 59.679 58.677 1.002 RESID 504 (R): CB 30.495 30.495 29.454 1.041 RESID 504 (R): H 8.824 8.824 8.004 0.820 RESID 505 (Q): N 113.473 113.473 115.207 -1.734 RESID 505 (Q): HA 4.332 4.332 4.371 -0.039 RESID 505 (Q): C 176.403 176.403 177.010 -0.607 RESID 505 (Q): CA 55.387 55.387 55.417 -0.030 RESID 505 (Q): CB 28.792 28.792 29.096 -0.304 RESID 505 (Q): H 7.613 7.613 7.600 0.013 RESID 506 (G): N 106.968 106.968 107.624 -0.656 RESID 506 (G): C 174.133 174.133 174.458 -0.325 RESID 506 (G): CA 45.874 45.874 45.074 0.800 RESID 506 (G): H 7.867 7.867 8.185 -0.318 RESID 507 (R): N 123.761 123.761 119.748 4.013 RESID 507 (R): HA 3.717 3.717 4.453 -0.736 RESID 507 (R): C 171.000 171.000 175.319 -4.319 RESID 507 (R): CA 58.285 58.285 55.545 2.740 RESID 507 (R): CB 29.901 29.901 31.530 -1.629 RESID 507 (R): H 7.858 7.858 7.736 0.122 RESID 508 (I): N 119.641 119.641 119.683 -0.042 RESID 508 (I): HA 4.859 4.859 4.365 0.494 RESID 508 (I): C 176.521 176.521 174.098 2.423 RESID 508 (I): CA 59.199 59.199 58.791 0.408 RESID 508 (I): CB 42.573 42.573 41.892 0.681 RESID 508 (I): H 7.180 7.180 8.186 -1.006 RESID 509 (Q): N 125.871 125.871 125.497 0.374 RESID 509 (Q): HA 4.918 4.918 4.603 0.315 RESID 509 (Q): C 173.750 173.750 173.426 0.324 RESID 509 (Q): CA 54.255 54.255 54.691 -0.436 RESID 509 (Q): CB 32.267 32.267 32.286 -0.019 RESID 509 (Q): H 8.536 8.536 8.335 0.201 RESID 510 (A): N 133.952 133.952 130.409 3.543 RESID 510 (A): HA 4.946 4.946 5.914 -0.968 RESID 510 (A): C 175.742 175.742 176.874 -1.132 RESID 510 (A): CA 51.009 51.009 50.818 0.191 RESID 510 (A): CB 21.245 21.245 21.230 0.015 RESID 510 (A): H 8.865 8.865 8.584 0.281 RESID 511 (T): N 121.442 121.442 122.729 -1.287 RESID 511 (T): HA 4.652 4.652 4.688 -0.036 RESID 511 (T): C 174.487 174.487 174.818 -0.331 RESID 511 (T): CA 62.152 62.152 61.371 0.781 RESID 511 (T): CB 69.678 69.678 70.632 -0.954 RESID 511 (T): H 9.368 9.368 8.914 0.454 RESID 512 (T): N 126.491 126.491 119.092 7.399 RESID 512 (T): HA 4.706 4.706 4.031 0.675 RESID 512 (T): C 173.054 173.054 174.509 -1.455 RESID 512 (T): CA 63.609 63.609 65.904 -2.295 RESID 512 (T): CB 69.408 69.408 69.120 0.288 RESID 512 (T): H 8.829 8.829 8.283 0.546 RESID 513 (D): N 113.706 113.706 119.514 -5.808 RESID 513 (D): HA 5.022 5.022 4.982 0.040 RESID 513 (D): C 179.097 179.097 177.018 2.079 RESID 513 (D): CA 52.164 52.164 52.097 0.067 RESID 513 (D): CB 42.331 42.331 40.866 1.465 RESID 513 (D): H 7.272 7.272 7.985 -0.713 RESID 514 (I): N 123.327 123.327 122.291 1.036 RESID 514 (I): HA 3.636 3.636 3.974 -0.338 RESID 514 (I): C 175.769 175.769 176.169 -0.400 RESID 514 (I): CA 63.545 63.545 63.753 -0.208 RESID 514 (I): CB 38.180 38.180 37.357 0.823 RESID 514 (I): H 8.916 8.916 8.469 0.447 RESID 515 (F): N 117.344 117.344 118.413 -1.069 RESID 515 (F): HA 4.517 4.517 4.388 0.129 RESID 515 (F): C 176.514 176.514 176.676 -0.162 RESID 515 (F): CA 58.401 58.401 59.994 -1.593 RESID 515 (F): CB 37.600 37.600 38.792 -1.192 RESID 515 (F): H 8.154 8.154 8.013 0.141 RESID 516 (K): N 120.351 120.351 116.777 3.574 RESID 516 (K): HA 4.715 4.715 4.384 0.331 RESID 516 (K): C 175.486 175.486 176.029 -0.543 RESID 516 (K): CA 54.831 54.831 56.352 -1.521 RESID 516 (K): CB 33.581 33.581 33.989 -0.408 RESID 516 (K): H 7.634 7.634 8.297 -0.663 RESID 517 (A): N 122.264 122.264 122.265 -0.001 RESID 517 (A): HA 4.561 4.561 4.529 0.032 RESID 517 (A): C 176.799 176.799 176.533 0.266 RESID 517 (A): CA 51.980 51.980 51.938 0.042 RESID 517 (A): CB 20.779 20.779 19.848 0.931 RESID 517 (A): H 7.552 7.552 7.164 0.388 RESID 518 (G): N 110.102 110.102 112.126 -2.024 RESID 518 (G): C 175.260 175.260 175.061 0.199 RESID 518 (G): CA 46.252 46.252 44.641 1.611 RESID 518 (G): H 8.499 8.499 8.540 -0.041 RESID 519 (L): N 120.980 120.980 120.725 0.255 RESID 519 (L): HA 4.285 4.285 4.161 0.124 RESID 519 (L): C 176.687 176.687 176.927 -0.240 RESID 519 (L): CA 54.291 54.291 54.828 -0.537 RESID 519 (L): CB 42.942 42.942 39.547 3.395 RESID 519 (L): H 8.418 8.418 8.415 0.003 RESID 520 (T): N 107.429 107.429 116.914 -9.485 RESID 520 (T): HA 4.420 4.420 4.270 0.150 RESID 520 (T): CA 60.231 60.231 62.013 -1.782 RESID 520 (T): CB 71.205 71.205 69.713 1.492 RESID 520 (T): H 6.149 6.149 7.959 -1.810 RESID 521 (E): N 118.700 118.700 120.377 -1.677 RESID 521 (E): HA 4.173 4.173 4.355 -0.182 RESID 521 (E): C 176.567 176.567 178.565 -1.998 RESID 521 (E): CA 57.220 57.220 57.701 -0.481 RESID 521 (E): CB 30.353 30.353 29.658 0.695 RESID 521 (E): H 7.290 7.290 8.760 -1.470 RESID 522 (C): N 121.185 121.185 117.035 4.150 RESID 522 (C): HA 4.139 4.139 4.448 -0.309 RESID 522 (C): C 177.769 177.769 177.263 0.506 RESID 522 (C): CA 61.379 61.379 61.153 0.226 RESID 522 (C): CB 32.851 32.851 26.527 6.324 RESID 522 (C): H 8.218 8.218 8.438 -0.220 RESID 523 (H): N 117.000 117.000 121.529 -4.529 RESID 523 (H): HA 3.796 3.796 4.271 -0.475 RESID 523 (H): C 177.832 177.832 177.113 0.719 RESID 523 (H): CA 59.058 59.058 59.066 -0.008 RESID 523 (H): CB 28.841 28.841 29.251 -0.410 RESID 523 (H): H 7.333 7.333 8.215 -0.882 RESID 524 (L): N 117.403 117.403 118.029 -0.626 RESID 524 (L): HA 3.792 3.792 3.592 0.200 RESID 524 (L): C 180.184 180.184 178.641 1.543 RESID 524 (L): CA 58.223 58.223 58.074 0.149 RESID 524 (L): CB 41.482 41.482 41.281 0.202 RESID 524 (L): H 8.582 8.582 8.529 0.053 RESID 525 (N): N 118.149 118.149 115.171 2.978 RESID 525 (N): HA 4.534 4.534 4.546 -0.012 RESID 525 (N): C 177.023 177.023 176.363 0.660 RESID 525 (N): CA 55.784 55.784 55.250 0.534 RESID 525 (N): CB 38.017 38.017 38.110 -0.093 RESID 525 (N): H 9.226 9.226 7.799 1.427 RESID 526 (Q): N 115.619 115.619 118.823 -3.204 RESID 526 (Q): HA 4.358 4.358 4.259 0.099 RESID 526 (Q): C 175.801 175.801 176.961 -1.160 RESID 526 (Q): CA 57.008 57.008 58.171 -1.163 RESID 526 (Q): CB 28.586 28.586 29.497 -0.911 RESID 526 (Q): H 7.290 7.290 7.783 -0.493 RESID 527 (L): N 115.651 115.651 118.981 -3.330 RESID 527 (L): HA 4.130 4.130 4.283 -0.153 RESID 527 (L): C 178.587 178.587 178.223 0.364 RESID 527 (L): CA 55.568 55.568 55.663 -0.095 RESID 527 (L): CB 42.148 42.148 41.864 0.284 RESID 527 (L): H 6.944 6.944 7.800 -0.856 RESID 528 (R): N 121.110 121.110 120.744 0.366 RESID 528 (R): HA 4.310 4.310 4.007 0.303 RESID 528 (R): CA 61.278 61.278 61.505 -0.227 RESID 528 (R): CB 28.800 28.800 28.531 0.269 RESID 528 (R): H 8.246 8.246 7.751 0.495 RESID 529 (P): HA 4.432 4.432 4.312 0.120 RESID 529 (P): C 177.119 177.119 177.230 -0.111 RESID 529 (P): CA 65.500 65.500 64.705 0.795 RESID 529 (P): CB 31.079 31.079 31.421 -0.342 RESID 530 (L): N 113.140 113.140 116.339 -3.199 RESID 530 (L): HA 4.186 4.186 4.402 -0.216 RESID 530 (L): C 176.839 176.839 177.269 -0.430 RESID 530 (L): CA 54.360 54.360 54.696 -0.336 RESID 530 (L): CB 42.962 42.962 42.109 0.853 RESID 530 (L): H 6.908 6.908 7.097 -0.189 RESID 531 (K): N 114.250 114.250 115.634 -1.384 RESID 531 (K): HA 3.881 3.881 3.937 -0.056 RESID 531 (K): C 173.063 173.063 175.269 -2.206 RESID 531 (K): CA 57.573 57.573 56.829 0.744 RESID 531 (K): CB 28.802 28.802 30.447 -1.645 RESID 531 (K): H 8.120 8.120 7.743 0.377 RESID 532 (V): N 115.759 115.759 119.155 -3.396 RESID 532 (V): HA 3.000 3.000 3.753 -0.753 RESID 532 (V): C 174.337 174.337 175.769 -1.432 RESID 532 (V): CA 64.525 64.525 63.767 0.758 RESID 532 (V): CB 32.785 32.785 30.875 1.910 RESID 532 (V): H 6.477 6.477 7.376 -0.899 RESID 533 (R): N 123.594 123.594 128.784 -5.190 RESID 533 (R): HA 4.457 4.457 4.627 -0.170 RESID 533 (R): C 173.662 173.662 174.658 -0.996 RESID 533 (R): CA 53.844 53.844 55.139 -1.294 RESID 533 (R): CB 31.242 31.242 30.171 1.071 RESID 533 (R): H 8.917 8.917 7.998 0.919 RESID 534 (A): N 123.107 123.107 122.613 0.494 RESID 534 (A): HA 4.663 4.663 5.172 -0.509 RESID 534 (A): C 176.608 176.608 175.192 1.416 RESID 534 (A): CA 51.456 51.456 51.881 -0.425 RESID 534 (A): CB 25.134 25.134 20.992 4.142 RESID 534 (A): H 8.338 8.338 7.795 0.543 RESID 535 (N): N 117.841 117.841 117.901 -0.060 RESID 535 (N): HA 6.000 6.000 4.890 1.110 RESID 535 (N): C 170.841 170.841 173.090 -2.249 RESID 535 (N): CA 52.258 52.258 53.645 -1.387 RESID 535 (N): CB 42.060 42.060 40.648 1.412 RESID 535 (N): H 9.052 9.052 8.648 0.404 RESID 536 (L): N 123.199 123.199 127.979 -4.780 RESID 536 (L): HA 4.667 4.667 4.642 0.025 RESID 536 (L): C 173.345 173.345 173.588 -0.243 RESID 536 (L): CA 54.258 54.258 53.367 0.891 RESID 536 (L): CB 43.282 43.282 44.852 -1.570 RESID 536 (L): H 8.163 8.163 7.766 0.397 RESID 537 (V): N 128.390 128.390 123.298 5.092 RESID 537 (V): HA 4.428 4.428 4.470 -0.042 RESID 537 (V): C 174.411 174.411 173.669 0.742 RESID 537 (V): CA 62.112 62.112 59.737 2.375 RESID 537 (V): CB 34.747 34.747 33.002 1.745 RESID 537 (V): H 8.881 8.881 7.746 1.135 RESID 538 (V): N 118.758 118.758 124.964 -6.206 RESID 538 (V): HA 5.360 5.360 4.455 0.905 RESID 538 (V): CA 56.783 56.783 58.492 -1.709 RESID 538 (V): CB 33.069 33.069 33.444 -0.374 RESID 538 (V): H 8.456 8.456 8.229 0.227 RESID 539 (P): HA 4.832 4.832 4.635 0.197 RESID 539 (P): C 175.835 175.835 175.850 -0.015 RESID 539 (P): CA 62.909 62.909 63.104 -0.195 RESID 539 (P): CB 34.483 34.483 32.078 2.405 RESID 540 (M): N 116.774 116.774 124.818 -8.044 RESID 540 (M): HA 4.372 4.372 4.945 -0.573 RESID 540 (M): C 173.982 173.982 174.661 -0.679 RESID 540 (M): CA 55.763 55.763 53.461 2.302 RESID 540 (M): CB 35.394 35.394 34.312 1.082 RESID 540 (M): H 8.212 8.212 8.311 -0.099 RESID 541 (V): N 127.382 127.382 121.059 6.323 RESID 541 (V): HA 4.851 4.851 5.201 -0.350 RESID 541 (V): C 174.789 174.789 174.707 0.082 RESID 541 (V): CA 61.847 61.847 59.806 2.041 RESID 541 (V): CB 33.092 33.092 32.951 0.141 RESID 541 (V): H 8.342 8.342 8.588 -0.246 RESID 542 (I): N 126.100 126.100 128.165 -2.065 RESID 542 (I): HA 4.225 4.225 4.300 -0.075 RESID 542 (I): C 176.127 176.127 175.705 0.422 RESID 542 (I): CA 60.535 60.535 60.423 0.112 RESID 542 (I): CB 41.569 41.569 40.379 1.190 RESID 542 (I): H 8.687 8.687 9.103 -0.416 RESID 543 (D): N 132.060 132.060 126.356 5.704 RESID 543 (D): HA 4.203 4.203 4.325 -0.122 RESID 543 (D): C 175.231 175.231 175.392 -0.161 RESID 543 (D): CA 55.725 55.725 55.534 0.191 RESID 543 (D): CB 39.705 39.705 39.024 0.681 RESID 543 (D): H 10.386 10.386 8.927 1.459 RESID 544 (D): N 111.355 111.355 111.981 -0.626 RESID 544 (D): HA 4.109 4.109 4.173 -0.064 RESID 544 (D): C 174.479 174.479 174.674 -0.195 RESID 544 (D): CA 55.744 55.744 55.633 0.111 RESID 544 (D): CB 41.048 41.048 39.915 1.133 RESID 544 (D): H 8.812 8.812 8.718 0.094 RESID 545 (Q): N 117.226 117.226 117.715 -0.489 RESID 545 (Q): HA 4.582 4.582 4.607 -0.025 RESID 545 (Q): C 174.762 174.762 174.141 0.621 RESID 545 (Q): CA 53.703 53.703 54.442 -0.739 RESID 545 (Q): CB 31.687 31.687 31.786 -0.099 RESID 545 (Q): H 7.884 7.884 8.128 -0.244 RESID 546 (L): N 123.783 123.783 129.652 -5.869 RESID 546 (L): HA 4.590 4.590 4.257 0.333 RESID 546 (L): C 174.041 174.041 176.051 -2.010 RESID 546 (L): CA 55.029 55.029 55.378 -0.349 RESID 546 (L): CB 42.361 42.361 41.158 1.202 RESID 546 (L): H 9.175 9.175 8.843 0.332 RESID 547 (F): N 132.161 132.161 125.872 6.289 RESID 547 (F): HA 4.564 4.564 4.689 -0.124 RESID 547 (F): C 176.063 176.063 174.649 1.414 RESID 547 (F): CA 59.445 59.445 58.690 0.755 RESID 547 (F): CB 41.069 41.069 40.941 0.128 RESID 547 (F): H 8.925 8.925 7.971 0.954 RESID 548 (G): N 103.713 103.713 103.910 -0.197 RESID 548 (G): C 169.176 169.176 170.889 -1.713 RESID 548 (G): CA 45.906 45.906 44.565 1.341 RESID 548 (G): H 8.025 8.025 7.328 0.697 RESID 549 (L): N 117.457 117.457 118.811 -1.354 RESID 549 (L): HA 4.872 4.872 4.907 -0.035 RESID 549 (L): C 174.008 174.008 173.617 0.391 RESID 549 (L): CA 52.697 52.697 54.379 -1.682 RESID 549 (L): CB 44.641 44.641 46.766 -2.125 RESID 549 (L): H 8.738 8.738 7.384 1.354 RESID 550 (L): N 127.533 127.533 127.131 0.402 RESID 550 (L): HA 4.920 4.920 4.632 0.288 RESID 550 (L): C 175.162 175.162 174.810 0.352 RESID 550 (L): CA 53.922 53.922 53.558 0.364 RESID 550 (L): CB 42.857 42.857 43.426 -0.569 RESID 550 (L): H 9.078 9.078 7.977 1.101 RESID 551 (I): N 123.427 123.427 123.076 0.351 RESID 551 (I): HA 5.332 5.332 5.202 0.130 RESID 551 (I): C 174.056 174.056 174.021 0.035 RESID 551 (I): CA 59.702 59.702 58.532 1.170 RESID 551 (I): CB 41.568 41.568 40.336 1.232 RESID 551 (I): H 8.382 8.382 7.892 0.490 RESID 552 (A): N 129.153 129.153 127.013 2.140 RESID 552 (A): HA 5.130 5.130 4.290 0.840 RESID 552 (A): C 176.892 176.892 174.448 2.444 RESID 552 (A): CA 49.481 49.481 50.118 -0.637 RESID 552 (A): CB 22.936 22.936 21.674 1.262 RESID 552 (A): H 9.245 9.245 7.515 1.730 RESID 553 (H): N 117.481 117.481 117.981 -0.500 RESID 553 (H): HA 5.879 5.879 4.677 1.202 RESID 553 (H): C 175.709 175.709 173.727 1.982 RESID 553 (H): CA 52.575 52.575 55.395 -2.821 RESID 553 (H): CB 36.391 36.391 33.468 2.923 RESID 553 (H): H 9.584 9.584 8.352 1.232 RESID 554 (Q): N 125.534 125.534 121.376 4.158 RESID 554 (Q): HA 4.604 4.604 4.518 0.086 RESID 554 (Q): C 174.647 174.647 175.910 -1.263 RESID 554 (Q): CA 55.753 55.753 55.088 0.665 RESID 554 (Q): CB 30.350 30.350 28.522 1.828 RESID 554 (Q): H 9.240 9.240 8.823 0.417 RESID 555 (A): N 135.281 135.281 130.243 5.038 RESID 555 (A): HA 4.543 4.543 4.077 0.466 RESID 555 (A): C 177.707 177.707 177.804 -0.097 RESID 555 (A): CA 53.062 53.062 54.282 -1.220 RESID 555 (A): CB 19.238 19.238 17.787 1.451 RESID 555 (A): H 11.446 11.446 8.419 3.027 RESID 556 (S): N 110.784 110.784 113.600 -2.816 RESID 556 (S): HA 4.190 4.190 4.322 -0.132 RESID 556 (S): C 174.538 174.538 175.073 -0.535 RESID 556 (S): CA 60.691 60.691 61.183 -0.492 RESID 556 (S): CB 63.729 63.729 63.934 -0.205 RESID 556 (S): H 8.106 8.106 7.677 0.429 RESID 557 (E): N 118.812 118.812 119.538 -0.726 RESID 557 (E): CA 53.779 53.779 53.680 0.099 RESID 557 (E): CB 30.585 30.585 32.546 -1.961 RESID 557 (E): H 7.380 7.380 8.126 -0.746 RESID 558 (P): HA 4.290 4.290 4.592 -0.302 RESID 558 (P): C 175.238 175.238 176.129 -0.891 RESID 558 (P): CA 62.733 62.733 63.296 -0.563 RESID 558 (P): CB 32.892 32.892 32.216 0.676 RESID 559 (R): N 121.705 121.705 119.043 2.662 RESID 559 (R): HA 3.949 3.949 4.492 -0.543 RESID 559 (R): C 171.339 171.339 173.546 -2.207 RESID 559 (R): CA 55.522 55.522 55.257 0.265 RESID 559 (R): CB 33.266 33.266 33.138 0.128 RESID 559 (R): H 8.106 8.106 8.379 -0.273 RESID 560 (Q): N 125.611 125.611 123.454 2.157 RESID 560 (Q): HA 4.386 4.386 3.828 0.558 RESID 560 (Q): C 175.691 175.691 174.886 0.805 RESID 560 (Q): CA 53.655 53.655 54.348 -0.693 RESID 560 (Q): CB 27.650 27.650 29.318 -1.668 RESID 560 (Q): H 8.295 8.295 8.424 -0.129 RESID 561 (W): N 132.619 132.619 126.124 6.495 RESID 561 (W): HA 4.449 4.449 4.821 -0.372 RESID 561 (W): C 176.089 176.089 176.225 -0.136 RESID 561 (W): CA 56.370 56.370 55.790 0.580 RESID 561 (W): CB 28.641 28.641 29.394 -0.753 RESID 561 (W): H 7.899 7.899 7.010 0.889 RESID 562 (Q): N 124.398 124.398 123.971 0.427 RESID 562 (Q): HA 4.465 4.465 4.204 0.261 RESID 562 (Q): C 177.060 177.060 177.086 -0.026 RESID 562 (Q): CA 54.712 54.712 55.756 -1.044 RESID 562 (Q): CB 30.536 30.536 29.485 1.051 RESID 562 (Q): H 9.714 9.714 8.597 1.117 RESID 563 (E): N 124.299 124.299 120.804 3.495 RESID 563 (E): HA 3.913 3.913 4.044 -0.131 RESID 563 (E): C 178.669 178.669 178.590 0.079 RESID 563 (E): CA 61.261 61.261 59.797 1.464 RESID 563 (E): CB 29.246 29.246 29.336 -0.090 RESID 563 (E): H 9.197 9.197 8.939 0.258 RESID 564 (I): N 115.325 115.325 118.682 -3.357 RESID 564 (I): HA 4.217 4.217 3.952 0.265 RESID 564 (I): C 177.495 177.495 178.037 -0.542 RESID 564 (I): CA 63.396 63.396 63.825 -0.429 RESID 564 (I): CB 37.815 37.815 36.630 1.185 RESID 564 (I): H 8.482 8.482 8.271 0.211 RESID 565 (E): N 121.151 121.151 119.725 1.426 RESID 565 (E): HA 4.014 4.014 4.060 -0.046 RESID 565 (E): C 178.136 178.136 179.747 -1.611 RESID 565 (E): CA 58.734 58.734 59.559 -0.825 RESID 565 (E): CB 29.617 29.617 29.053 0.564 RESID 565 (E): H 6.700 6.700 7.650 -0.950 RESID 566 (I): N 119.835 119.835 121.144 -1.309 RESID 566 (I): HA 3.450 3.450 3.938 -0.488 RESID 566 (I): C 178.664 178.664 177.915 0.749 RESID 566 (I): CA 66.463 66.463 65.572 0.891 RESID 566 (I): CB 38.360 38.360 37.764 0.596 RESID 566 (I): H 8.122 8.122 7.747 0.375 RESID 567 (D): N 120.402 120.402 120.477 -0.075 RESID 567 (D): HA 4.372 4.372 4.318 0.054 RESID 567 (D): C 179.395 179.395 179.065 0.330 RESID 567 (D): CA 57.846 57.846 57.648 0.198 RESID 567 (D): CB 40.610 40.610 39.975 0.635 RESID 567 (D): H 8.503 8.503 8.090 0.413 RESID 568 (Q): N 118.044 118.044 119.023 -0.979 RESID 568 (Q): HA 4.147 4.147 4.077 0.070 RESID 568 (Q): C 179.163 179.163 178.467 0.696 RESID 568 (Q): CA 59.243 59.243 58.476 0.767 RESID 568 (Q): CB 29.668 29.668 28.176 1.492 RESID 568 (Q): H 8.273 8.273 7.856 0.417 RESID 569 (F): N 124.363 124.363 120.060 4.303 RESID 569 (F): HA 4.303 4.303 4.145 0.158 RESID 569 (F): C 177.052 177.052 178.023 -0.971 RESID 569 (F): CA 61.230 61.230 61.504 -0.274 RESID 569 (F): CB 40.614 40.614 38.527 2.087 RESID 569 (F): H 8.962 8.962 8.058 0.904 RESID 570 (S): N 113.474 113.474 115.117 -1.643 RESID 570 (S): HA 4.353 4.353 4.143 0.210 RESID 570 (S): C 177.332 177.332 176.797 0.535 RESID 570 (S): CA 61.727 61.727 62.161 -0.434 RESID 570 (S): CB 62.752 62.752 62.751 0.001 RESID 570 (S): H 8.880 8.880 8.346 0.534 RESID 571 (E): N 122.935 122.935 122.375 0.560 RESID 571 (E): HA 4.151 4.151 4.064 0.087 RESID 571 (E): C 178.900 178.900 179.696 -0.796 RESID 571 (E): CA 59.404 59.404 59.163 0.242 RESID 571 (E): CB 29.340 29.340 29.727 -0.387 RESID 571 (E): H 8.251 8.251 7.738 0.513 RESID 572 (L): N 123.239 123.239 121.296 1.943 RESID 572 (L): HA 4.040 4.040 4.037 0.003 RESID 572 (L): C 178.222 178.222 178.519 -0.297 RESID 572 (L): CA 58.316 58.316 58.110 0.206 RESID 572 (L): CB 41.446 41.446 41.918 -0.472 RESID 572 (L): H 7.811 7.811 8.460 -0.649 RESID 573 (A): N 120.107 120.107 120.060 0.047 RESID 573 (A): HA 3.704 3.704 4.082 -0.378 RESID 573 (A): C 180.552 180.552 179.714 0.838 RESID 573 (A): CA 55.596 55.596 55.483 0.114 RESID 573 (A): CB 19.404 19.404 18.356 1.048 RESID 573 (A): H 7.636 7.636 8.776 -1.140 RESID 574 (S): N 116.333 116.333 113.616 2.717 RESID 574 (S): HA 4.415 4.415 4.272 0.143 RESID 574 (S): C 177.418 177.418 176.493 0.925 RESID 574 (S): CA 61.750 61.750 61.208 0.542 RESID 574 (S): CB 62.688 62.688 62.178 0.509 RESID 574 (S): H 8.675 8.675 8.675 -0.000 RESID 575 (T): N 120.659 120.659 119.029 1.630 RESID 575 (T): HA 4.001 4.001 4.024 -0.023 RESID 575 (T): C 177.033 177.033 176.721 0.312 RESID 575 (T): CA 66.835 66.835 67.120 -0.285 RESID 575 (T): CB 68.384 68.384 68.190 0.194 RESID 575 (T): H 8.870 8.870 7.753 1.117 RESID 576 (G): N 108.168 108.168 108.997 -0.829 RESID 576 (G): C 174.221 174.221 175.443 -1.222 RESID 576 (G): CA 47.808 47.808 46.991 0.817 RESID 576 (G): H 8.687 8.687 7.725 0.962 RESID 577 (S): N 118.111 118.111 116.905 1.206 RESID 577 (S): HA 3.889 3.889 3.807 0.082 RESID 577 (S): C 174.830 174.830 176.657 -1.827 RESID 577 (S): CA 63.606 63.606 61.501 2.105 RESID 577 (S): CB 62.564 62.564 62.928 -0.364 RESID 577 (S): H 8.314 8.314 7.605 0.709 RESID 578 (L): N 122.532 122.532 120.426 2.106 RESID 578 (L): HA 3.785 3.785 4.243 -0.458 RESID 578 (L): C 179.351 179.351 179.216 0.135 RESID 578 (L): CA 58.109 58.109 57.274 0.835 RESID 578 (L): CB 41.837 41.837 41.347 0.490 RESID 578 (L): H 7.841 7.841 7.376 0.465 RESID 579 (V): N 122.455 122.455 118.628 3.827 RESID 579 (V): CA 59.949 59.949 66.056 -6.107 RESID 579 (V): CB 31.167 31.167 31.101 0.066 RESID 579 (V): H 8.789 8.789 7.447 1.342 RESID 582 (R): HA 3.694 3.694 4.134 -0.440 RESID 582 (R): C 170.822 170.822 178.330 -7.508 RESID 582 (R): CA 58.211 58.211 58.849 -0.638 RESID 582 (R): CB 30.031 30.031 30.254 -0.223 RESID 583 (L): N 118.579 118.579 118.488 0.091 RESID 583 (L): CA 58.995 58.995 57.338 1.657 RESID 583 (L): CB 42.668 42.668 41.791 0.877 RESID 583 (L): H 7.100 7.100 7.370 -0.270 RESID 585 (F): C 176.850 176.850 175.089 1.761 RESID 585 (F): CA 54.882 54.882 57.827 -2.945 RESID 585 (F): CB 41.019 41.019 40.564 0.455 RESID 586 (L): N 122.944 122.944 120.690 2.254 RESID 586 (L): CA 55.891 55.891 55.098 0.793 RESID 586 (L): CB 42.021 42.021 41.276 0.745 RESID 586 (L): H 8.147 8.147 6.959 1.188 RESID 587 (E): HA 4.213 4.213 3.977 0.236 RESID 587 (E): C 176.917 176.917 177.047 -0.130 RESID 587 (E): CA 57.437 57.437 58.039 -0.602 RESID 587 (E): CB 30.047 30.047 29.779 0.268 RESID 588 (Q): N 120.604 120.604 115.335 5.269 RESID 588 (Q): CA 57.300 57.300 55.794 1.506 RESID 588 (Q): CB 30.196 30.196 28.434 1.762 RESID 588 (Q): H 8.402 8.402 7.729 0.673 RESID 589 (T): HA 4.167 4.167 4.130 0.037 RESID 589 (T): C 174.851 174.851 175.647 -0.796 RESID 589 (T): CA 62.959 62.959 63.809 -0.850 RESID 589 (T): CB 69.693 69.693 68.710 0.983 RESID 590 (I): N 123.158 123.158 118.602 4.556 RESID 590 (I): CA 61.524 61.524 61.453 0.070 RESID 590 (I): CB 38.402 38.402 35.623 2.779 RESID 590 (I): H 8.028 8.028 7.869 0.159 RESID 591 (A): HA 4.180 4.180 4.152 0.028 RESID 591 (A): C 178.457 178.457 179.011 -0.554 RESID 591 (A): CA 53.569 53.569 54.458 -0.888 RESID 591 (A): CB 18.733 18.733 19.303 -0.570 RESID 592 (S): N 113.507 113.507 113.589 -0.082 RESID 592 (S): HA 4.290 4.290 4.219 0.071 RESID 592 (S): C 174.913 174.913 175.008 -0.095 RESID 592 (S): CA 58.992 58.992 60.501 -1.509 RESID 592 (S): CB 63.550 63.550 63.438 0.112 RESID 592 (S): H 7.946 7.946 8.551 -0.605 N HA C CA CB H RESID 431 (A): -6.207 0.182 0.553 0.097 0.916 0.075 RESID 432 (V): 3.304 0.078 -0.496 -0.418 0.632 0.488 RESID 433 (Q): -0.152 ----- ----- -0.832 0.514 0.180 RESID 435 (S): ----- -0.161 2.678 0.502 0.164 ----- RESID 436 (E): -1.439 0.148 1.285 0.369 1.583 0.205 RESID 437 (L): -0.133 ----- ----- 0.431 1.077 -0.245 RESID 440 (R): ----- -0.576 -2.015 0.951 0.106 ----- RESID 441 (Q): -0.945 -0.657 0.228 -0.220 -1.055 -0.541 RESID 442 (A): -2.180 0.003 2.001 -0.046 0.558 0.202 RESID 443 (I): 4.920 -0.135 -0.147 1.737 0.284 0.368 RESID 444 (F): -0.136 0.152 0.321 -2.589 0.131 0.626 RESID 445 (E): -3.359 0.370 0.694 -1.343 -0.365 0.295 RESID 446 (T): 1.519 0.002 -0.797 0.825 -0.150 0.611 RESID 447 (L): 0.814 -0.314 0.794 1.018 1.269 0.855 RESID 448 (V): -10.529 0.195 -0.833 -0.281 -0.186 -0.420 RESID 449 (A): 2.319 0.263 1.555 -0.415 0.204 -1.398 RESID 450 (K): -0.801 0.030 0.500 -0.977 -0.580 1.265 RESID 451 (G): 0.500 ----- -2.505 0.606 ----- 0.254 RESID 452 (R): 2.134 -0.106 0.281 1.628 0.544 0.315 RESID 453 (E): -0.430 -0.068 0.477 0.236 0.354 0.169 RESID 454 (L): 0.886 0.132 -0.366 0.388 0.738 -0.147 RESID 455 (L): -1.870 0.037 0.376 0.334 1.582 0.081 RESID 456 (A): 4.499 0.147 0.449 0.351 0.193 0.804 RESID 457 (C): -7.405 1.058 -2.252 -4.226 -0.602 -1.048 RESID 458 (D): -5.589 0.220 -0.290 1.357 1.403 -1.260 RESID 459 (R): -0.639 0.547 0.939 0.465 1.588 0.648 RESID 460 (V): 7.867 0.713 1.678 0.828 0.166 0.568 RESID 461 (I): -6.187 0.831 0.032 -1.326 0.984 0.646 RESID 462 (V): -4.150 -0.243 -1.066 1.515 -1.166 -0.759 RESID 463 (Y): 8.725 -0.499 -0.609 0.008 -0.917 1.290 RESID 464 (A): 6.047 -0.368 0.902 0.999 1.411 0.167 RESID 465 (F): -1.651 0.061 1.144 -2.271 0.992 -1.129 RESID 466 (D): -1.609 -0.153 1.758 -1.355 -1.713 -0.252 RESID 467 (D): -1.258 -0.358 0.353 0.925 -0.133 -0.507 RESID 468 (N): -0.455 0.291 -0.825 0.121 1.768 -0.159 RESID 469 (Y): -0.301 -0.923 0.778 3.092 -1.547 0.661 RESID 470 (V): 4.080 -0.224 ----- 1.577 -2.304 1.333 RESID 471 (G): ----- ----- -1.915 -0.215 ----- ----- RESID 472 (T): 2.667 0.384 0.158 -0.921 -0.239 0.069 RESID 473 (V): -3.485 0.338 -0.829 -0.640 -0.010 -0.427 RESID 474 (V): -0.221 0.279 0.726 -0.499 0.320 -0.280 RESID 475 (A): -1.428 -0.105 -0.091 0.158 2.020 0.272 RESID 476 (E): -0.133 0.489 -1.129 -0.218 2.754 -0.045 RESID 477 (S): 0.528 -0.061 0.824 -0.879 -1.941 0.269 RESID 478 (V): 8.353 0.664 -2.345 -0.945 0.535 0.717 RESID 479 (A): 0.012 -0.030 -0.642 -0.272 0.285 0.154 RESID 480 (E): -0.095 -0.023 0.165 0.414 0.402 -0.055 RESID 481 (G): -0.025 ----- 0.280 0.517 ----- 0.055 RESID 482 (W): -2.670 0.239 ----- -0.124 -0.463 -0.159 RESID 483 (P): ----- 0.008 -0.009 0.174 0.857 ----- RESID 484 (Q): -0.310 0.575 0.869 0.052 -1.037 0.201 RESID 485 (A): 7.564 -0.253 -0.234 -0.772 0.685 3.495 RESID 486 (R): 0.206 -0.614 -0.060 2.768 1.673 0.113 RESID 487 (D): 0.570 -0.037 1.105 1.218 -1.276 0.108 RESID 488 (Q): 2.861 -0.375 0.292 2.704 -2.628 0.575 RESID 489 (V): 1.765 0.308 1.657 0.755 0.063 -0.089 RESID 490 (I): 0.969 0.273 0.124 -0.007 2.570 0.613 RESID 491 (E): 2.407 0.117 -0.500 0.505 -1.799 0.607 RESID 492 (D): 3.918 0.218 ----- -1.544 1.053 1.039 RESID 493 (P): ----- 0.050 0.310 0.799 3.399 ----- RESID 494 (C): -1.489 -0.292 0.374 -1.346 4.549 0.928 RESID 495 (F): -2.702 -0.210 -1.014 3.466 -0.678 -1.294 RESID 496 (R): -0.463 0.366 1.801 0.531 1.646 3.071 RESID 497 (E): -2.341 0.374 1.045 1.452 0.250 0.179 RESID 498 (H): -5.090 0.160 ----- -1.627 0.486 0.600 RESID 499 (W): ----- 0.895 -1.241 -3.194 5.409 ----- RESID 500 (V): -0.095 0.103 0.126 1.416 -0.365 0.506 RESID 501 (E): -1.582 0.193 -0.237 -0.447 0.005 -0.049 RESID 502 (A): -1.560 0.050 1.669 0.297 0.409 0.200 RESID 503 (Y): -1.225 -0.065 -0.454 4.044 1.163 -0.149 RESID 504 (R): 3.233 -0.220 -0.213 1.002 1.041 0.820 RESID 505 (Q): -1.734 -0.039 -0.607 -0.030 -0.304 0.013 RESID 506 (G): -0.656 ----- -0.325 0.800 ----- -0.318 RESID 507 (R): 4.013 -0.736 -4.319 2.740 -1.629 0.122 RESID 508 (I): -0.042 0.494 2.423 0.408 0.681 -1.006 RESID 509 (Q): 0.374 0.315 0.324 -0.436 -0.019 0.201 RESID 510 (A): 3.543 -0.968 -1.132 0.191 0.015 0.281 RESID 511 (T): -1.287 -0.036 -0.331 0.781 -0.954 0.454 RESID 512 (T): 7.399 0.675 -1.455 -2.295 0.288 0.546 RESID 513 (D): -5.808 0.040 2.079 0.067 1.465 -0.713 RESID 514 (I): 1.036 -0.338 -0.400 -0.208 0.823 0.447 RESID 515 (F): -1.069 0.129 -0.162 -1.593 -1.192 0.141 RESID 516 (K): 3.574 0.331 -0.543 -1.521 -0.408 -0.663 RESID 517 (A): -0.001 0.032 0.266 0.042 0.931 0.388 RESID 518 (G): -2.024 ----- 0.199 1.611 ----- -0.041 RESID 519 (L): 0.255 0.124 -0.240 -0.537 3.395 0.003 RESID 520 (T): -9.485 0.150 ----- -1.782 1.492 -1.810 RESID 521 (E): -1.677 -0.182 -1.998 -0.481 0.695 -1.470 RESID 522 (C): 4.150 -0.309 0.506 0.226 6.324 -0.220 RESID 523 (H): -4.529 -0.475 0.719 -0.008 -0.410 -0.882 RESID 524 (L): -0.626 0.200 1.543 0.149 0.202 0.053 RESID 525 (N): 2.978 -0.012 0.660 0.534 -0.093 1.427 RESID 526 (Q): -3.204 0.099 -1.160 -1.163 -0.911 -0.493 RESID 527 (L): -3.330 -0.153 0.364 -0.095 0.284 -0.856 RESID 528 (R): 0.366 0.303 ----- -0.227 0.269 0.495 RESID 529 (P): ----- 0.120 -0.111 0.795 -0.342 ----- RESID 530 (L): -3.199 -0.216 -0.430 -0.336 0.853 -0.189 RESID 531 (K): -1.384 -0.056 -2.206 0.744 -1.645 0.377 RESID 532 (V): -3.396 -0.753 -1.432 0.758 1.910 -0.899 RESID 533 (R): -5.190 -0.170 -0.996 -1.294 1.071 0.919 RESID 534 (A): 0.494 -0.509 1.416 -0.425 4.142 0.543 RESID 535 (N): -0.060 1.110 -2.249 -1.387 1.412 0.404 RESID 536 (L): -4.780 0.025 -0.243 0.891 -1.570 0.397 RESID 537 (V): 5.092 -0.042 0.742 2.375 1.745 1.135 RESID 538 (V): -6.206 0.905 ----- -1.709 -0.374 0.227 RESID 539 (P): ----- 0.197 -0.015 -0.195 2.405 ----- RESID 540 (M): -8.044 -0.573 -0.679 2.302 1.082 -0.099 RESID 541 (V): 6.323 -0.350 0.082 2.041 0.141 -0.246 RESID 542 (I): -2.065 -0.075 0.422 0.112 1.190 -0.416 RESID 543 (D): 5.704 -0.122 -0.161 0.191 0.681 1.459 RESID 544 (D): -0.626 -0.064 -0.195 0.111 1.133 0.094 RESID 545 (Q): -0.489 -0.025 0.621 -0.739 -0.099 -0.244 RESID 546 (L): -5.869 0.333 -2.010 -0.349 1.202 0.332 RESID 547 (F): 6.289 -0.124 1.414 0.755 0.128 0.954 RESID 548 (G): -0.197 ----- -1.713 1.341 ----- 0.697 RESID 549 (L): -1.354 -0.035 0.391 -1.682 -2.125 1.354 RESID 550 (L): 0.402 0.288 0.352 0.364 -0.569 1.101 RESID 551 (I): 0.351 0.130 0.035 1.170 1.232 0.490 RESID 552 (A): 2.140 0.840 2.444 -0.637 1.262 1.730 RESID 553 (H): -0.500 1.202 1.982 -2.821 2.923 1.232 RESID 554 (Q): 4.158 0.086 -1.263 0.665 1.828 0.417 RESID 555 (A): 5.038 0.466 -0.097 -1.220 1.451 3.027 RESID 556 (S): -2.816 -0.132 -0.535 -0.492 -0.205 0.429 RESID 557 (E): -0.726 ----- ----- 0.099 -1.961 -0.746 RESID 558 (P): ----- -0.302 -0.891 -0.563 0.676 ----- RESID 559 (R): 2.662 -0.543 -2.207 0.265 0.128 -0.273 RESID 560 (Q): 2.157 0.558 0.805 -0.693 -1.668 -0.129 RESID 561 (W): 6.495 -0.372 -0.136 0.580 -0.753 0.889 RESID 562 (Q): 0.427 0.261 -0.026 -1.044 1.051 1.117 RESID 563 (E): 3.495 -0.131 0.079 1.464 -0.090 0.258 RESID 564 (I): -3.357 0.265 -0.542 -0.429 1.185 0.211 RESID 565 (E): 1.426 -0.046 -1.611 -0.825 0.564 -0.950 RESID 566 (I): -1.309 -0.488 0.749 0.891 0.596 0.375 RESID 567 (D): -0.075 0.054 0.330 0.198 0.635 0.413 RESID 568 (Q): -0.979 0.070 0.696 0.767 1.492 0.417 RESID 569 (F): 4.303 0.158 -0.971 -0.274 2.087 0.904 RESID 570 (S): -1.643 0.210 0.535 -0.434 0.001 0.534 RESID 571 (E): 0.560 0.087 -0.796 0.242 -0.387 0.513 RESID 572 (L): 1.943 0.003 -0.297 0.206 -0.472 -0.649 RESID 573 (A): 0.047 -0.378 0.838 0.114 1.048 -1.140 RESID 574 (S): 2.717 0.143 0.925 0.542 0.509 -0.000 RESID 575 (T): 1.630 -0.023 0.312 -0.285 0.194 1.117 RESID 576 (G): -0.829 ----- -1.222 0.817 ----- 0.962 RESID 577 (S): 1.206 0.082 -1.827 2.105 -0.364 0.709 RESID 578 (L): 2.106 -0.458 0.135 0.835 0.490 0.465 RESID 579 (V): 3.827 ----- ----- -6.107 0.066 1.342 RESID 582 (R): ----- -0.440 -7.508 -0.638 -0.223 ----- RESID 583 (L): 0.091 ----- ----- 1.657 0.877 -0.270 RESID 585 (F): ----- ----- 1.761 -2.945 0.455 ----- RESID 586 (L): 2.254 ----- ----- 0.793 0.745 1.188 RESID 587 (E): ----- 0.236 -0.130 -0.602 0.268 ----- RESID 588 (Q): 5.269 ----- ----- 1.506 1.762 0.673 RESID 589 (T): ----- 0.037 -0.796 -0.850 0.983 ----- RESID 590 (I): 4.556 ----- ----- 0.070 2.779 0.159 RESID 591 (A): ----- 0.028 -0.554 -0.888 -0.570 ----- RESID 592 (S): -0.082 0.071 -0.095 -1.509 0.112 -0.605 DATA CS_STAT_INFO N RMS: 3.576 ppm Count: 143 Average Difference: -0.210 +/- 3.583 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 152 Average Difference: -0.038 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.291 ppm Count: 141 Average Difference: 0.087 +/- 1.292 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 157 Average Difference: -0.034 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 1.443 ppm Count: 150 Average Difference: -0.498 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.828 ppm Count: 143 Average Difference: -0.249 +/- 0.792 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 430 (A): N 132.375 132.375 124.239 8.136 RESID 430 (A): CA 51.092 51.092 51.829 -0.737 RESID 430 (A): CB 21.474 21.474 20.318 1.156 RESID 430 (A): H 8.772 8.772 8.113 0.659 RESID 431 (A): N 117.710 117.710 123.721 -6.011 RESID 431 (A): HA 4.346 4.346 4.304 0.042 RESID 431 (A): C 177.537 177.537 177.586 -0.049 RESID 431 (A): CA 52.341 52.341 53.062 -0.721 RESID 431 (A): CB 19.209 19.209 19.118 0.091 RESID 431 (A): H 8.180 8.180 8.303 -0.123 RESID 432 (V): N 120.378 120.378 120.533 -0.155 RESID 432 (V): HA 4.045 4.045 4.023 0.022 RESID 432 (V): C 175.692 175.692 175.456 0.236 RESID 432 (V): CA 62.172 62.172 62.742 -0.570 RESID 432 (V): CB 33.029 33.029 31.909 1.120 RESID 432 (V): H 8.191 8.191 7.686 0.505 RESID 433 (Q): N 124.398 124.398 124.551 -0.153 RESID 433 (Q): CA 54.855 54.855 55.220 -0.365 RESID 433 (Q): CB 29.530 29.530 29.133 0.397 RESID 433 (Q): H 8.525 8.525 8.410 0.115 RESID 435 (S): HA 4.074 4.074 4.140 -0.066 RESID 435 (S): C 178.865 178.865 175.705 3.160 RESID 435 (S): CA 60.402 60.402 60.655 -0.253 RESID 435 (S): CB 62.858 62.858 63.329 -0.471 RESID 436 (E): N 119.935 119.935 118.796 1.139 RESID 436 (E): HA 4.309 4.309 4.177 0.132 RESID 436 (E): C 176.654 176.654 177.219 -0.565 RESID 436 (E): CA 56.095 56.095 57.107 -1.012 RESID 436 (E): CB 30.278 30.278 30.028 0.250 RESID 436 (E): H 7.847 7.847 7.648 0.199 RESID 437 (L): N 120.616 120.616 121.683 -1.067 RESID 437 (L): CA 55.492 55.492 56.471 -0.980 RESID 437 (L): CB 43.512 43.512 41.455 2.057 RESID 437 (L): H 7.349 7.349 7.338 0.011 RESID 440 (R): HA 3.274 3.274 3.890 -0.616 RESID 440 (R): C 175.983 175.983 178.187 -2.204 RESID 440 (R): CA 60.018 60.018 59.052 0.966 RESID 440 (R): CB 30.268 30.268 30.269 -0.001 RESID 441 (Q): N 117.801 117.801 118.501 -0.700 RESID 441 (Q): HA 3.804 3.804 4.487 -0.683 RESID 441 (Q): C 178.030 178.030 177.713 0.317 RESID 441 (Q): CA 58.764 58.764 58.533 0.230 RESID 441 (Q): CB 27.434 27.434 28.217 -0.783 RESID 441 (Q): H 8.079 8.079 8.665 -0.586 RESID 442 (A): N 120.194 120.194 122.481 -2.287 RESID 442 (A): HA 4.123 4.123 4.128 -0.005 RESID 442 (A): C 181.577 181.577 179.422 2.155 RESID 442 (A): CA 54.940 54.940 55.042 -0.102 RESID 442 (A): CB 18.705 18.705 18.090 0.615 RESID 442 (A): H 7.914 7.914 7.540 0.374 RESID 443 (I): N 120.712 120.712 115.661 5.051 RESID 443 (I): HA 3.445 3.445 3.581 -0.136 RESID 443 (I): C 177.663 177.663 177.678 -0.015 RESID 443 (I): CA 65.907 65.907 64.197 1.710 RESID 443 (I): CB 37.169 37.169 36.866 0.303 RESID 443 (I): H 7.663 7.663 7.246 0.417 RESID 444 (F): N 119.033 119.033 119.053 -0.020 RESID 444 (F): HA 4.311 4.311 4.182 0.129 RESID 444 (F): C 178.273 178.273 177.857 0.416 RESID 444 (F): CA 58.956 58.956 61.770 -2.814 RESID 444 (F): CB 38.154 38.154 37.992 0.162 RESID 444 (F): H 8.077 8.077 7.458 0.619 RESID 445 (E): N 115.469 115.469 119.216 -3.747 RESID 445 (E): HA 4.399 4.399 4.022 0.377 RESID 445 (E): C 179.822 179.822 179.328 0.494 RESID 445 (E): CA 58.472 58.472 59.792 -1.320 RESID 445 (E): CB 28.797 28.797 28.804 -0.007 RESID 445 (E): H 8.746 8.746 8.144 0.602 RESID 446 (T): N 117.987 117.987 116.127 1.860 RESID 446 (T): HA 4.067 4.067 4.083 -0.016 RESID 446 (T): C 175.802 175.802 176.829 -1.027 RESID 446 (T): CA 66.959 66.959 66.857 0.102 RESID 446 (T): CB 68.289 68.289 68.412 -0.123 RESID 446 (T): H 8.139 8.139 7.736 0.403 RESID 447 (L): N 122.061 122.061 121.432 0.629 RESID 447 (L): HA 3.874 3.874 4.102 -0.228 RESID 447 (L): C 179.377 179.377 179.035 0.342 RESID 447 (L): CA 58.858 58.858 57.955 0.903 RESID 447 (L): CB 42.709 42.709 41.374 1.335 RESID 447 (L): H 8.608 8.608 7.410 1.198 RESID 448 (V): N 108.293 108.293 118.539 -10.246 RESID 448 (V): HA 3.973 3.973 3.641 0.332 RESID 448 (V): C 177.414 177.414 178.052 -0.638 RESID 448 (V): CA 64.624 64.624 66.343 -1.719 RESID 448 (V): CB 29.895 29.895 31.134 -1.239 RESID 448 (V): H 7.783 7.783 8.119 -0.336 RESID 449 (A): N 124.901 124.901 122.629 2.272 RESID 449 (A): HA 4.291 4.291 4.031 0.260 RESID 449 (A): C 181.177 181.177 179.706 1.471 RESID 449 (A): CA 55.144 55.144 55.608 -0.463 RESID 449 (A): CB 18.558 18.558 18.320 0.238 RESID 449 (A): H 7.477 7.477 8.837 -1.360 RESID 450 (K): N 118.438 118.438 118.552 -0.114 RESID 450 (K): HA 4.194 4.194 4.156 0.038 RESID 450 (K): C 180.027 180.027 179.550 0.477 RESID 450 (K): CA 58.274 58.274 58.686 -0.412 RESID 450 (K): CB 31.673 31.673 32.334 -0.661 RESID 450 (K): H 8.835 8.835 8.141 0.694 RESID 451 (G): N 108.035 108.035 107.781 0.254 RESID 451 (G): C 173.706 173.706 176.308 -2.602 RESID 451 (G): CA 47.992 47.992 47.362 0.630 RESID 451 (G): H 8.765 8.765 8.652 0.113 RESID 452 (R): N 122.460 122.460 120.117 2.343 RESID 452 (R): HA 4.080 4.080 4.203 -0.123 RESID 452 (R): C 178.863 178.863 177.922 0.941 RESID 452 (R): CA 60.572 60.572 59.008 1.564 RESID 452 (R): CB 30.407 30.407 29.881 0.526 RESID 452 (R): H 8.272 8.272 7.991 0.281 RESID 453 (E): N 119.784 119.784 119.620 0.164 RESID 453 (E): HA 4.096 4.096 4.157 -0.061 RESID 453 (E): C 178.778 178.778 178.734 0.044 RESID 453 (E): CA 59.023 59.023 58.769 0.254 RESID 453 (E): CB 30.241 30.241 29.854 0.387 RESID 453 (E): H 7.894 7.894 7.740 0.154 RESID 454 (L): N 119.313 119.313 119.187 0.126 RESID 454 (L): HA 4.171 4.171 4.053 0.118 RESID 454 (L): C 178.457 178.457 178.681 -0.224 RESID 454 (L): CA 57.869 57.869 57.556 0.313 RESID 454 (L): CB 42.922 42.922 42.353 0.569 RESID 454 (L): H 8.328 8.328 8.444 -0.116 RESID 455 (L): N 113.192 113.192 114.851 -1.659 RESID 455 (L): HA 4.380 4.380 4.344 0.036 RESID 455 (L): C 176.795 176.795 176.298 0.497 RESID 455 (L): CA 54.643 54.643 54.345 0.298 RESID 455 (L): CB 43.897 43.897 42.378 1.519 RESID 455 (L): H 7.424 7.424 7.389 0.035 RESID 456 (A): N 124.175 124.175 119.804 4.371 RESID 456 (A): HA 4.244 4.244 4.160 0.084 RESID 456 (A): C 177.051 177.051 176.834 0.217 RESID 456 (A): CA 52.975 52.975 52.444 0.531 RESID 456 (A): CB 16.514 16.514 16.265 0.249 RESID 456 (A): H 8.573 8.573 7.209 1.364 RESID 457 (C): N 111.282 111.282 118.546 -7.264 RESID 457 (C): HA 5.592 5.592 4.494 1.098 RESID 457 (C): C 172.935 172.935 175.124 -2.189 RESID 457 (C): CA 54.876 54.876 59.158 -4.282 RESID 457 (C): CB 29.887 29.887 30.106 -0.219 RESID 457 (C): H 7.000 7.000 7.821 -0.821 RESID 458 (D): N 117.373 117.373 120.530 -3.157 RESID 458 (D): HA 4.834 4.834 4.582 0.252 RESID 458 (D): C 175.463 175.463 175.742 -0.279 RESID 458 (D): CA 57.972 57.972 56.562 1.410 RESID 458 (D): CB 42.753 42.753 41.286 1.467 RESID 458 (D): H 7.265 7.265 8.448 -1.183 RESID 459 (R): N 117.328 117.328 118.022 -0.694 RESID 459 (R): HA 5.511 5.511 4.934 0.577 RESID 459 (R): C 174.652 174.652 173.693 0.959 RESID 459 (R): CA 55.593 55.593 54.948 0.645 RESID 459 (R): CB 35.294 35.294 33.630 1.664 RESID 459 (R): H 8.099 8.099 7.488 0.611 RESID 460 (V): N 127.029 127.029 119.655 7.374 RESID 460 (V): HA 5.182 5.182 4.474 0.708 RESID 460 (V): C 174.538 174.538 172.891 1.647 RESID 460 (V): CA 61.684 61.684 60.976 0.708 RESID 460 (V): CB 35.157 35.157 34.766 0.391 RESID 460 (V): H 9.215 9.215 8.358 0.857 RESID 461 (I): N 118.191 118.191 124.897 -6.706 RESID 461 (I): HA 5.269 5.269 4.434 0.835 RESID 461 (I): C 174.436 174.436 174.425 0.011 RESID 461 (I): CA 58.897 58.897 60.267 -1.371 RESID 461 (I): CB 41.973 41.973 40.725 1.248 RESID 461 (I): H 9.051 9.051 8.294 0.757 RESID 462 (V): N 119.036 119.036 124.242 -5.206 RESID 462 (V): HA 4.218 4.218 4.403 -0.185 RESID 462 (V): C 173.040 173.040 174.101 -1.061 RESID 462 (V): CA 62.382 62.382 60.788 1.594 RESID 462 (V): CB 33.016 33.016 34.004 -0.988 RESID 462 (V): H 7.266 7.266 8.040 -0.774 RESID 463 (Y): N 131.813 131.813 122.973 8.840 RESID 463 (Y): HA 4.634 4.634 5.082 -0.448 RESID 463 (Y): C 172.062 172.062 172.974 -0.912 RESID 463 (Y): CA 54.971 54.971 54.968 0.003 RESID 463 (Y): CB 40.572 40.572 41.131 -0.559 RESID 463 (Y): H 8.796 8.796 7.385 1.411 RESID 464 (A): N 127.309 127.309 122.799 4.510 RESID 464 (A): HA 3.810 3.810 4.008 -0.198 RESID 464 (A): C 176.605 176.605 175.759 0.846 RESID 464 (A): CA 50.931 50.931 50.442 0.489 RESID 464 (A): CB 21.945 21.945 19.921 2.024 RESID 464 (A): H 8.423 8.423 8.132 0.291 RESID 465 (F): N 119.567 119.567 120.593 -1.026 RESID 465 (F): HA 4.635 4.635 4.453 0.182 RESID 465 (F): C 176.576 176.576 175.530 1.046 RESID 465 (F): CA 57.430 57.430 59.754 -2.324 RESID 465 (F): CB 41.434 41.434 40.172 1.262 RESID 465 (F): H 7.687 7.687 8.708 -1.021 RESID 466 (D): N 120.914 120.914 122.353 -1.439 RESID 466 (D): HA 4.699 4.699 4.884 -0.185 RESID 466 (D): C 178.481 178.481 176.835 1.646 RESID 466 (D): CA 51.837 51.837 53.215 -1.378 RESID 466 (D): CB 40.950 40.950 42.698 -1.748 RESID 466 (D): H 7.829 7.829 8.054 -0.225 RESID 467 (D): N 115.889 115.889 117.375 -1.486 RESID 467 (D): HA 4.018 4.018 4.599 -0.581 RESID 467 (D): C 176.022 176.022 176.118 -0.096 RESID 467 (D): CA 56.052 56.052 55.792 0.260 RESID 467 (D): CB 40.144 40.144 40.588 -0.444 RESID 467 (D): H 8.138 8.138 8.766 -0.628 RESID 468 (N): N 116.903 116.903 117.935 -1.032 RESID 468 (N): HA 4.954 4.954 4.830 0.124 RESID 468 (N): C 174.155 174.155 174.731 -0.576 RESID 468 (N): CA 52.052 52.052 52.398 -0.346 RESID 468 (N): CB 39.733 39.733 38.010 1.723 RESID 468 (N): H 8.076 8.076 8.195 -0.119 RESID 469 (Y): N 112.788 112.788 113.890 -1.102 RESID 469 (Y): HA 3.249 3.249 4.197 -0.948 RESID 469 (Y): C 175.377 175.377 174.541 0.836 RESID 469 (Y): CA 61.891 61.891 58.935 2.956 RESID 469 (Y): CB 34.352 34.352 36.219 -1.867 RESID 469 (Y): H 7.785 7.785 7.596 0.189 RESID 470 (V): N 122.718 122.718 118.599 4.119 RESID 470 (V): HA 4.010 4.010 4.224 -0.214 RESID 470 (V): CA 63.699 63.699 62.077 1.622 RESID 470 (V): CB 30.721 30.721 33.346 -2.625 RESID 470 (V): H 8.666 8.666 7.399 1.267 RESID 471 (G): C 170.959 170.959 172.870 -1.911 RESID 471 (G): CA 43.674 43.674 43.842 -0.168 RESID 472 (T): N 118.003 118.003 116.241 1.762 RESID 472 (T): HA 4.931 4.931 4.414 0.517 RESID 472 (T): C 174.282 174.282 173.810 0.472 RESID 472 (T): CA 61.142 61.142 61.637 -0.495 RESID 472 (T): CB 70.941 70.941 70.974 -0.033 RESID 472 (T): H 8.150 8.150 8.061 0.089 RESID 473 (V): N 126.802 126.802 129.633 -2.831 RESID 473 (V): HA 4.552 4.552 4.146 0.406 RESID 473 (V): C 175.472 175.472 175.673 -0.201 RESID 473 (V): CA 62.066 62.066 62.651 -0.585 RESID 473 (V): CB 29.572 29.572 29.701 -0.129 RESID 473 (V): H 8.740 8.740 9.262 -0.522 RESID 474 (V): N 122.729 122.729 128.503 -5.774 RESID 474 (V): HA 4.394 4.394 3.960 0.434 RESID 474 (V): C 175.653 175.653 173.731 1.922 RESID 474 (V): CA 62.168 62.168 61.781 0.387 RESID 474 (V): CB 32.041 32.041 32.807 -0.766 RESID 474 (V): H 7.753 7.753 7.967 -0.214 RESID 475 (A): N 117.768 117.768 118.027 -0.259 RESID 475 (A): HA 4.493 4.493 4.635 -0.142 RESID 475 (A): C 174.317 174.317 174.342 -0.025 RESID 475 (A): CA 52.144 52.144 51.658 0.486 RESID 475 (A): CB 23.434 23.434 21.238 2.196 RESID 475 (A): H 7.366 7.366 7.042 0.324 RESID 476 (E): N 122.294 122.294 122.233 0.061 RESID 476 (E): HA 5.143 5.143 4.683 0.460 RESID 476 (E): C 173.452 173.452 174.537 -1.085 RESID 476 (E): CA 55.216 55.216 55.956 -0.740 RESID 476 (E): CB 36.288 36.288 33.431 2.857 RESID 476 (E): H 8.455 8.455 8.653 -0.198 RESID 477 (S): N 121.014 121.014 120.493 0.521 RESID 477 (S): HA 4.910 4.910 4.973 -0.063 RESID 477 (S): C 173.417 173.417 172.281 1.136 RESID 477 (S): CA 56.576 56.576 57.995 -1.419 RESID 477 (S): CB 63.836 63.836 65.615 -1.779 RESID 477 (S): H 8.867 8.867 8.414 0.453 RESID 478 (V): N 128.791 128.791 120.270 8.521 RESID 478 (V): HA 5.361 5.361 4.760 0.601 RESID 478 (V): C 172.729 172.729 174.980 -2.251 RESID 478 (V): CA 58.657 58.657 59.936 -1.279 RESID 478 (V): CB 35.971 35.971 35.443 0.528 RESID 478 (V): H 9.143 9.143 8.307 0.836 RESID 479 (A): N 129.671 129.671 128.626 1.045 RESID 479 (A): HA 4.373 4.373 4.447 -0.074 RESID 479 (A): C 176.732 176.732 177.625 -0.893 RESID 479 (A): CA 52.231 52.231 52.516 -0.284 RESID 479 (A): CB 20.053 20.053 19.770 0.283 RESID 479 (A): H 8.632 8.632 8.506 0.126 RESID 480 (E): N 120.434 120.434 120.423 0.011 RESID 480 (E): HA 4.028 4.028 4.090 -0.062 RESID 480 (E): C 177.151 177.151 177.038 0.113 RESID 480 (E): CA 58.179 58.179 57.733 0.446 RESID 480 (E): CB 29.797 29.797 29.437 0.360 RESID 480 (E): H 8.558 8.558 8.634 -0.076 RESID 481 (G): N 110.914 110.914 111.293 -0.379 RESID 481 (G): C 174.073 174.073 173.846 0.227 RESID 481 (G): CA 44.681 44.681 44.202 0.479 RESID 481 (G): H 8.539 8.539 8.535 0.004 RESID 482 (W): N 119.508 119.508 121.891 -2.383 RESID 482 (W): HA 5.290 5.290 5.003 0.287 RESID 482 (W): CA 53.659 53.659 54.247 -0.588 RESID 482 (W): CB 29.487 29.487 29.398 0.089 RESID 482 (W): H 7.009 7.009 7.268 -0.259 RESID 483 (P): HA 4.426 4.426 4.572 -0.146 RESID 483 (P): C 175.722 175.722 175.728 -0.006 RESID 483 (P): CA 63.259 63.259 62.608 0.651 RESID 483 (P): CB 33.238 33.238 32.465 0.773 RESID 484 (Q): N 121.488 121.488 122.641 -1.153 RESID 484 (Q): HA 4.936 4.936 4.370 0.566 RESID 484 (Q): C 176.405 176.405 175.265 1.140 RESID 484 (Q): CA 55.688 55.688 55.720 -0.032 RESID 484 (Q): CB 29.565 29.565 30.237 -0.672 RESID 484 (Q): H 8.646 8.646 8.556 0.090 RESID 485 (A): N 133.617 133.617 125.782 7.835 RESID 485 (A): HA 4.340 4.340 4.677 -0.337 RESID 485 (A): C 176.317 176.317 176.856 -0.539 RESID 485 (A): CA 51.289 51.289 51.941 -0.652 RESID 485 (A): CB 20.581 20.581 20.067 0.514 RESID 485 (A): H 11.964 11.964 8.270 3.694 RESID 486 (R): N 119.720 119.720 119.553 0.167 RESID 486 (R): HA 3.300 3.300 3.986 -0.686 RESID 486 (R): C 175.502 175.502 175.550 -0.048 RESID 486 (R): CA 59.200 59.200 56.449 2.751 RESID 486 (R): CB 30.648 30.648 28.946 1.702 RESID 486 (R): H 8.235 8.235 8.194 0.041 RESID 487 (D): N 119.936 119.936 119.754 0.182 RESID 487 (D): HA 4.141 4.141 4.184 -0.043 RESID 487 (D): C 175.557 175.557 174.428 1.129 RESID 487 (D): CA 57.148 57.148 55.895 1.253 RESID 487 (D): CB 39.031 39.031 40.369 -1.338 RESID 487 (D): H 9.023 9.023 9.004 0.019 RESID 488 (Q): N 119.954 119.954 116.971 2.983 RESID 488 (Q): HA 4.147 4.147 4.550 -0.403 RESID 488 (Q): C 174.993 174.993 174.343 0.650 RESID 488 (Q): CA 57.475 57.475 54.654 2.821 RESID 488 (Q): CB 28.866 28.866 31.462 -2.596 RESID 488 (Q): H 8.200 8.200 7.657 0.543 RESID 489 (V): N 124.202 124.202 122.035 2.167 RESID 489 (V): HA 4.593 4.593 4.239 0.354 RESID 489 (V): C 177.060 177.060 174.679 2.381 RESID 489 (V): CA 61.871 61.871 60.342 1.529 RESID 489 (V): CB 32.575 32.575 33.176 -0.601 RESID 489 (V): H 8.379 8.379 8.455 -0.076 RESID 490 (I): N 128.772 128.772 128.777 -0.005 RESID 490 (I): HA 4.433 4.433 4.215 0.218 RESID 490 (I): C 174.634 174.634 174.467 0.167 RESID 490 (I): CA 60.464 60.464 60.417 0.047 RESID 490 (I): CB 41.025 41.025 38.657 2.369 RESID 490 (I): H 8.952 8.952 8.396 0.556 RESID 491 (E): N 130.867 130.867 128.589 2.278 RESID 491 (E): HA 4.598 4.598 4.464 0.134 RESID 491 (E): C 174.015 174.015 175.272 -1.257 RESID 491 (E): CA 55.930 55.930 55.265 0.665 RESID 491 (E): CB 28.942 28.942 30.270 -1.328 RESID 491 (E): H 9.289 9.289 8.728 0.561 RESID 492 (D): N 130.401 130.401 122.213 8.188 RESID 492 (D): HA 5.210 5.210 4.953 0.257 RESID 492 (D): CA 50.160 50.160 50.944 -0.784 RESID 492 (D): CB 43.965 43.965 40.748 3.217 RESID 492 (D): H 9.437 9.437 8.101 1.336 RESID 493 (P): HA 4.359 4.359 4.395 -0.036 RESID 493 (P): C 176.079 176.079 175.922 0.157 RESID 493 (P): CA 63.617 63.617 62.893 0.724 RESID 493 (P): CB 33.300 33.300 29.962 3.337 RESID 494 (C): N 117.251 117.251 118.019 -0.768 RESID 494 (C): HA 4.147 4.147 4.532 -0.385 RESID 494 (C): C 176.789 176.789 176.510 0.279 RESID 494 (C): CA 58.195 58.195 60.099 -1.904 RESID 494 (C): CB 33.343 33.343 29.051 4.292 RESID 494 (C): H 8.806 8.806 8.106 0.700 RESID 495 (F): N 118.785 118.785 120.650 -1.865 RESID 495 (F): HA 4.328 4.328 4.631 -0.303 RESID 495 (F): C 176.529 176.529 177.885 -1.356 RESID 495 (F): CA 63.265 63.265 59.846 3.419 RESID 495 (F): CB 37.239 37.239 37.774 -0.535 RESID 495 (F): H 6.799 6.799 8.285 -1.486 RESID 496 (R): N 118.755 118.755 118.479 0.276 RESID 496 (R): HA 3.692 3.692 3.351 0.341 RESID 496 (R): C 178.119 178.119 176.440 1.679 RESID 496 (R): CA 58.495 58.495 57.914 0.581 RESID 496 (R): CB 29.942 29.942 28.635 1.307 RESID 496 (R): H 9.000 9.000 6.170 2.830 RESID 497 (E): N 115.895 115.895 118.574 -2.679 RESID 497 (E): HA 3.858 3.858 4.182 -0.324 RESID 497 (E): C 177.981 177.981 177.070 0.911 RESID 497 (E): CA 58.920 58.920 57.896 1.024 RESID 497 (E): CB 29.841 29.841 29.887 -0.046 RESID 497 (E): H 7.849 7.849 7.888 -0.039 RESID 498 (H): N 111.119 111.119 116.067 -4.948 RESID 498 (H): HA 4.710 4.710 4.633 0.077 RESID 498 (H): CA 55.904 55.904 57.809 -1.905 RESID 498 (H): CB 30.890 30.890 30.521 0.369 RESID 498 (H): H 7.717 7.717 7.232 0.485 RESID 499 (W): HA 5.476 5.476 4.677 0.799 RESID 499 (W): C 176.398 176.398 177.513 -1.115 RESID 499 (W): CA 58.111 58.111 59.544 -1.433 RESID 499 (W): CB 34.294 34.294 28.965 5.329 RESID 500 (V): N 121.907 121.907 122.332 -0.425 RESID 500 (V): HA 3.421 3.421 3.532 -0.111 RESID 500 (V): C 177.163 177.163 177.190 -0.027 RESID 500 (V): CA 68.043 68.043 65.263 2.780 RESID 500 (V): CB 31.127 31.127 31.691 -0.564 RESID 500 (V): H 8.071 8.071 7.614 0.457 RESID 501 (E): N 117.634 117.634 119.736 -2.102 RESID 501 (E): HA 4.130 4.130 3.905 0.225 RESID 501 (E): C 178.314 178.314 178.702 -0.388 RESID 501 (E): CA 58.781 58.781 59.509 -0.728 RESID 501 (E): CB 28.631 28.631 28.922 -0.291 RESID 501 (E): H 8.188 8.188 8.667 -0.479 RESID 502 (A): N 120.830 120.830 121.099 -0.269 RESID 502 (A): HA 4.106 4.106 4.101 0.005 RESID 502 (A): C 181.963 181.963 180.183 1.780 RESID 502 (A): CA 54.953 54.953 54.843 0.110 RESID 502 (A): CB 18.558 18.558 18.222 0.336 RESID 502 (A): H 7.996 7.996 8.262 -0.266 RESID 503 (Y): N 118.238 118.238 119.257 -1.019 RESID 503 (Y): HA 4.362 4.362 4.388 -0.026 RESID 503 (Y): C 178.723 178.723 179.074 -0.351 RESID 503 (Y): CA 64.148 64.148 59.988 4.160 RESID 503 (Y): CB 39.126 39.126 37.969 1.157 RESID 503 (Y): H 8.665 8.665 8.019 0.646 RESID 504 (R): N 121.723 121.723 117.785 3.938 RESID 504 (R): HA 3.905 3.905 4.072 -0.167 RESID 504 (R): C 177.714 177.714 177.782 -0.068 RESID 504 (R): CA 59.679 59.679 58.766 0.913 RESID 504 (R): CB 30.495 30.495 29.296 1.199 RESID 504 (R): H 8.824 8.824 7.893 0.931 RESID 505 (Q): N 113.473 113.473 114.416 -0.943 RESID 505 (Q): HA 4.332 4.332 4.401 -0.069 RESID 505 (Q): C 176.403 176.403 176.816 -0.413 RESID 505 (Q): CA 55.387 55.387 55.065 0.322 RESID 505 (Q): CB 28.792 28.792 29.115 -0.323 RESID 505 (Q): H 7.613 7.613 7.600 0.013 RESID 506 (G): N 106.968 106.968 107.629 -0.661 RESID 506 (G): C 174.133 174.133 174.209 -0.076 RESID 506 (G): CA 45.874 45.874 45.165 0.709 RESID 506 (G): H 7.867 7.867 8.280 -0.413 RESID 507 (R): N 123.761 123.761 120.148 3.613 RESID 507 (R): HA 3.717 3.717 4.469 -0.752 RESID 507 (R): C 171.000 171.000 175.526 -4.526 RESID 507 (R): CA 58.285 58.285 55.549 2.736 RESID 507 (R): CB 29.901 29.901 31.515 -1.613 RESID 507 (R): H 7.858 7.858 7.737 0.121 RESID 508 (I): N 119.641 119.641 115.146 4.495 RESID 508 (I): HA 4.859 4.859 4.513 0.346 RESID 508 (I): C 176.521 176.521 174.428 2.093 RESID 508 (I): CA 59.199 59.199 58.938 0.261 RESID 508 (I): CB 42.573 42.573 42.297 0.276 RESID 508 (I): H 7.180 7.180 8.019 -0.839 RESID 509 (Q): N 125.871 125.871 122.258 3.613 RESID 509 (Q): HA 4.918 4.918 4.547 0.371 RESID 509 (Q): C 173.750 173.750 173.823 -0.073 RESID 509 (Q): CA 54.255 54.255 54.734 -0.479 RESID 509 (Q): CB 32.267 32.267 32.195 0.072 RESID 509 (Q): H 8.536 8.536 8.303 0.233 RESID 510 (A): N 133.952 133.952 130.500 3.452 RESID 510 (A): HA 4.946 4.946 5.682 -0.736 RESID 510 (A): C 175.742 175.742 176.947 -1.205 RESID 510 (A): CA 51.009 51.009 50.830 0.179 RESID 510 (A): CB 21.245 21.245 21.002 0.243 RESID 510 (A): H 8.865 8.865 8.544 0.321 RESID 511 (T): N 121.442 121.442 121.146 0.296 RESID 511 (T): HA 4.652 4.652 4.763 -0.111 RESID 511 (T): C 174.487 174.487 174.488 -0.001 RESID 511 (T): CA 62.152 62.152 61.746 0.406 RESID 511 (T): CB 69.678 69.678 70.609 -0.931 RESID 511 (T): H 9.368 9.368 9.222 0.146 RESID 512 (T): N 126.491 126.491 118.907 7.584 RESID 512 (T): HA 4.706 4.706 3.968 0.738 RESID 512 (T): C 173.054 173.054 174.578 -1.524 RESID 512 (T): CA 63.609 63.609 66.534 -2.925 RESID 512 (T): CB 69.408 69.408 69.046 0.362 RESID 512 (T): H 8.829 8.829 8.267 0.562 RESID 513 (D): N 113.706 113.706 119.879 -6.173 RESID 513 (D): HA 5.022 5.022 4.949 0.073 RESID 513 (D): C 179.097 179.097 177.062 2.035 RESID 513 (D): CA 52.164 52.164 52.177 -0.013 RESID 513 (D): CB 42.331 42.331 40.764 1.567 RESID 513 (D): H 7.272 7.272 8.014 -0.742 RESID 514 (I): N 123.327 123.327 121.463 1.864 RESID 514 (I): HA 3.636 3.636 3.953 -0.317 RESID 514 (I): C 175.769 175.769 176.167 -0.398 RESID 514 (I): CA 63.545 63.545 63.746 -0.201 RESID 514 (I): CB 38.180 38.180 37.373 0.807 RESID 514 (I): H 8.916 8.916 8.289 0.627 RESID 515 (F): N 117.344 117.344 120.270 -2.926 RESID 515 (F): HA 4.517 4.517 4.527 -0.010 RESID 515 (F): C 176.514 176.514 176.412 0.102 RESID 515 (F): CA 58.401 58.401 59.875 -1.474 RESID 515 (F): CB 37.600 37.600 38.701 -1.101 RESID 515 (F): H 8.154 8.154 8.081 0.073 RESID 516 (K): N 120.351 120.351 117.252 3.099 RESID 516 (K): HA 4.715 4.715 4.493 0.222 RESID 516 (K): C 175.486 175.486 175.981 -0.495 RESID 516 (K): CA 54.831 54.831 56.136 -1.304 RESID 516 (K): CB 33.581 33.581 34.312 -0.731 RESID 516 (K): H 7.634 7.634 8.335 -0.701 RESID 517 (A): N 122.264 122.264 122.626 -0.362 RESID 517 (A): HA 4.561 4.561 4.546 0.015 RESID 517 (A): C 176.799 176.799 176.712 0.087 RESID 517 (A): CA 51.980 51.980 52.078 -0.098 RESID 517 (A): CB 20.779 20.779 19.783 0.996 RESID 517 (A): H 7.552 7.552 7.312 0.240 RESID 518 (G): N 110.102 110.102 112.394 -2.292 RESID 518 (G): C 175.260 175.260 175.114 0.146 RESID 518 (G): CA 46.252 46.252 44.596 1.656 RESID 518 (G): H 8.499 8.499 8.569 -0.070 RESID 519 (L): N 120.980 120.980 121.179 -0.199 RESID 519 (L): HA 4.285 4.285 4.182 0.103 RESID 519 (L): C 176.687 176.687 177.274 -0.587 RESID 519 (L): CA 54.291 54.291 54.794 -0.503 RESID 519 (L): CB 42.942 42.942 39.399 3.543 RESID 519 (L): H 8.418 8.418 8.406 0.012 RESID 520 (T): N 107.429 107.429 117.110 -9.681 RESID 520 (T): HA 4.420 4.420 4.259 0.161 RESID 520 (T): CA 60.231 60.231 62.417 -2.186 RESID 520 (T): CB 71.205 71.205 69.841 1.363 RESID 520 (T): H 6.149 6.149 8.186 -2.037 RESID 521 (E): N 118.700 118.700 119.102 -0.402 RESID 521 (E): HA 4.173 4.173 4.368 -0.195 RESID 521 (E): C 176.567 176.567 178.522 -1.955 RESID 521 (E): CA 57.220 57.220 57.575 -0.355 RESID 521 (E): CB 30.353 30.353 29.623 0.730 RESID 521 (E): H 7.290 7.290 8.594 -1.304 RESID 522 (C): N 121.185 121.185 119.851 1.334 RESID 522 (C): HA 4.139 4.139 4.432 -0.293 RESID 522 (C): C 177.769 177.769 177.182 0.587 RESID 522 (C): CA 61.379 61.379 61.204 0.175 RESID 522 (C): CB 32.851 32.851 26.200 6.651 RESID 522 (C): H 8.218 8.218 8.567 -0.349 RESID 523 (H): N 117.000 117.000 119.691 -2.691 RESID 523 (H): HA 3.796 3.796 4.306 -0.510 RESID 523 (H): C 177.832 177.832 177.204 0.628 RESID 523 (H): CA 59.058 59.058 59.376 -0.318 RESID 523 (H): CB 28.841 28.841 29.453 -0.612 RESID 523 (H): H 7.333 7.333 8.284 -0.951 RESID 524 (L): N 117.403 117.403 118.152 -0.749 RESID 524 (L): HA 3.792 3.792 3.619 0.173 RESID 524 (L): C 180.184 180.184 178.607 1.577 RESID 524 (L): CA 58.223 58.223 58.181 0.042 RESID 524 (L): CB 41.482 41.482 41.262 0.220 RESID 524 (L): H 8.582 8.582 8.528 0.054 RESID 525 (N): N 118.149 118.149 113.771 4.378 RESID 525 (N): HA 4.534 4.534 4.519 0.015 RESID 525 (N): C 177.023 177.023 176.238 0.785 RESID 525 (N): CA 55.784 55.784 54.843 0.941 RESID 525 (N): CB 38.017 38.017 37.923 0.094 RESID 525 (N): H 9.226 9.226 7.870 1.356 RESID 526 (Q): N 115.619 115.619 118.941 -3.322 RESID 526 (Q): HA 4.358 4.358 4.214 0.144 RESID 526 (Q): C 175.801 175.801 176.831 -1.030 RESID 526 (Q): CA 57.008 57.008 57.577 -0.569 RESID 526 (Q): CB 28.586 28.586 29.563 -0.977 RESID 526 (Q): H 7.290 7.290 7.961 -0.671 RESID 527 (L): N 115.651 115.651 118.782 -3.131 RESID 527 (L): HA 4.130 4.130 4.279 -0.149 RESID 527 (L): C 178.587 178.587 178.080 0.507 RESID 527 (L): CA 55.568 55.568 55.945 -0.377 RESID 527 (L): CB 42.148 42.148 42.252 -0.104 RESID 527 (L): H 6.944 6.944 7.808 -0.864 RESID 528 (R): N 121.110 121.110 120.552 0.558 RESID 528 (R): HA 4.310 4.310 3.946 0.364 RESID 528 (R): CA 61.278 61.278 61.959 -0.681 RESID 528 (R): CB 28.800 28.800 27.880 0.920 RESID 528 (R): H 8.246 8.246 8.283 -0.036 RESID 529 (P): HA 4.432 4.432 4.292 0.140 RESID 529 (P): C 177.119 177.119 177.360 -0.241 RESID 529 (P): CA 65.500 65.500 65.196 0.304 RESID 529 (P): CB 31.079 31.079 31.208 -0.129 RESID 530 (L): N 113.140 113.140 116.709 -3.569 RESID 530 (L): HA 4.186 4.186 4.412 -0.226 RESID 530 (L): C 176.839 176.839 176.792 0.047 RESID 530 (L): CA 54.360 54.360 54.513 -0.153 RESID 530 (L): CB 42.962 42.962 42.040 0.922 RESID 530 (L): H 6.908 6.908 7.693 -0.785 RESID 531 (K): N 114.250 114.250 117.610 -3.360 RESID 531 (K): HA 3.881 3.881 3.914 -0.033 RESID 531 (K): C 173.063 173.063 175.366 -2.303 RESID 531 (K): CA 57.573 57.573 56.998 0.575 RESID 531 (K): CB 28.802 28.802 30.758 -1.956 RESID 531 (K): H 8.120 8.120 7.721 0.399 RESID 532 (V): N 115.759 115.759 118.053 -2.294 RESID 532 (V): HA 3.000 3.000 3.833 -0.833 RESID 532 (V): C 174.337 174.337 176.015 -1.678 RESID 532 (V): CA 64.525 64.525 63.701 0.824 RESID 532 (V): CB 32.785 32.785 31.271 1.514 RESID 532 (V): H 6.477 6.477 7.273 -0.796 RESID 533 (R): N 123.594 123.594 128.195 -4.601 RESID 533 (R): HA 4.457 4.457 4.677 -0.220 RESID 533 (R): C 173.662 173.662 174.528 -0.866 RESID 533 (R): CA 53.844 53.844 55.217 -1.373 RESID 533 (R): CB 31.242 31.242 30.400 0.842 RESID 533 (R): H 8.917 8.917 8.028 0.889 RESID 534 (A): N 123.107 123.107 122.697 0.410 RESID 534 (A): HA 4.663 4.663 5.168 -0.505 RESID 534 (A): C 176.608 176.608 175.041 1.567 RESID 534 (A): CA 51.456 51.456 51.893 -0.437 RESID 534 (A): CB 25.134 25.134 21.007 4.127 RESID 534 (A): H 8.338 8.338 7.826 0.512 RESID 535 (N): N 117.841 117.841 117.233 0.608 RESID 535 (N): HA 6.000 6.000 4.873 1.127 RESID 535 (N): C 170.841 170.841 172.921 -2.080 RESID 535 (N): CA 52.258 52.258 53.679 -1.421 RESID 535 (N): CB 42.060 42.060 40.380 1.680 RESID 535 (N): H 9.052 9.052 8.678 0.374 RESID 536 (L): N 123.199 123.199 127.688 -4.489 RESID 536 (L): HA 4.667 4.667 4.881 -0.214 RESID 536 (L): C 173.345 173.345 173.716 -0.371 RESID 536 (L): CA 54.258 54.258 53.167 1.091 RESID 536 (L): CB 43.282 43.282 44.977 -1.695 RESID 536 (L): H 8.163 8.163 7.409 0.754 RESID 537 (V): N 128.390 128.390 121.843 6.547 RESID 537 (V): HA 4.428 4.428 4.474 -0.046 RESID 537 (V): C 174.411 174.411 173.794 0.617 RESID 537 (V): CA 62.112 62.112 59.953 2.159 RESID 537 (V): CB 34.747 34.747 33.574 1.173 RESID 537 (V): H 8.881 8.881 7.800 1.081 RESID 538 (V): N 118.758 118.758 124.729 -5.971 RESID 538 (V): HA 5.360 5.360 4.446 0.914 RESID 538 (V): CA 56.783 56.783 58.262 -1.479 RESID 538 (V): CB 33.069 33.069 34.225 -1.156 RESID 538 (V): H 8.456 8.456 8.229 0.227 RESID 539 (P): HA 4.832 4.832 4.656 0.176 RESID 539 (P): C 175.835 175.835 175.803 0.032 RESID 539 (P): CA 62.909 62.909 62.895 0.014 RESID 539 (P): CB 34.483 34.483 32.081 2.402 RESID 540 (M): N 116.774 116.774 123.735 -6.961 RESID 540 (M): HA 4.372 4.372 4.894 -0.522 RESID 540 (M): C 173.982 173.982 174.855 -0.873 RESID 540 (M): CA 55.763 55.763 53.791 1.972 RESID 540 (M): CB 35.394 35.394 33.988 1.406 RESID 540 (M): H 8.212 8.212 8.209 0.003 RESID 541 (V): N 127.382 127.382 124.342 3.040 RESID 541 (V): HA 4.851 4.851 4.999 -0.148 RESID 541 (V): C 174.789 174.789 175.398 -0.609 RESID 541 (V): CA 61.847 61.847 61.144 0.703 RESID 541 (V): CB 33.092 33.092 33.382 -0.290 RESID 541 (V): H 8.342 8.342 8.665 -0.323 RESID 542 (I): N 126.100 126.100 128.278 -2.178 RESID 542 (I): HA 4.225 4.225 4.363 -0.138 RESID 542 (I): C 176.127 176.127 175.880 0.247 RESID 542 (I): CA 60.535 60.535 59.892 0.643 RESID 542 (I): CB 41.569 41.569 41.357 0.212 RESID 542 (I): H 8.687 8.687 9.222 -0.535 RESID 543 (D): N 132.060 132.060 128.348 3.712 RESID 543 (D): HA 4.203 4.203 4.253 -0.050 RESID 543 (D): C 175.231 175.231 175.047 0.184 RESID 543 (D): CA 55.725 55.725 55.727 -0.002 RESID 543 (D): CB 39.705 39.705 38.895 0.810 RESID 543 (D): H 10.386 10.386 9.290 1.096 RESID 544 (D): N 111.355 111.355 110.767 0.588 RESID 544 (D): HA 4.109 4.109 4.192 -0.083 RESID 544 (D): C 174.479 174.479 174.752 -0.273 RESID 544 (D): CA 55.744 55.744 55.598 0.146 RESID 544 (D): CB 41.048 41.048 39.670 1.377 RESID 544 (D): H 8.812 8.812 8.686 0.126 RESID 545 (Q): N 117.226 117.226 117.768 -0.542 RESID 545 (Q): HA 4.582 4.582 4.622 -0.040 RESID 545 (Q): C 174.762 174.762 174.173 0.589 RESID 545 (Q): CA 53.703 53.703 54.427 -0.724 RESID 545 (Q): CB 31.687 31.687 32.005 -0.318 RESID 545 (Q): H 7.884 7.884 8.226 -0.342 RESID 546 (L): N 123.783 123.783 129.631 -5.848 RESID 546 (L): HA 4.590 4.590 4.478 0.112 RESID 546 (L): C 174.041 174.041 176.012 -1.971 RESID 546 (L): CA 55.029 55.029 55.245 -0.216 RESID 546 (L): CB 42.361 42.361 41.282 1.079 RESID 546 (L): H 9.175 9.175 8.801 0.374 RESID 547 (F): N 132.161 132.161 125.624 6.537 RESID 547 (F): HA 4.564 4.564 4.730 -0.166 RESID 547 (F): C 176.063 176.063 174.520 1.543 RESID 547 (F): CA 59.445 59.445 58.413 1.032 RESID 547 (F): CB 41.069 41.069 40.970 0.099 RESID 547 (F): H 8.925 8.925 7.940 0.985 RESID 548 (G): N 103.713 103.713 104.340 -0.627 RESID 548 (G): C 169.176 169.176 171.070 -1.894 RESID 548 (G): CA 45.906 45.906 44.443 1.463 RESID 548 (G): H 8.025 8.025 7.384 0.641 RESID 549 (L): N 117.457 117.457 119.006 -1.549 RESID 549 (L): HA 4.872 4.872 4.865 0.007 RESID 549 (L): C 174.008 174.008 173.547 0.461 RESID 549 (L): CA 52.697 52.697 54.750 -2.053 RESID 549 (L): CB 44.641 44.641 46.660 -2.019 RESID 549 (L): H 8.738 8.738 7.484 1.254 RESID 550 (L): N 127.533 127.533 126.675 0.858 RESID 550 (L): HA 4.920 4.920 4.600 0.320 RESID 550 (L): C 175.162 175.162 174.458 0.704 RESID 550 (L): CA 53.922 53.922 53.639 0.283 RESID 550 (L): CB 42.857 42.857 43.880 -1.023 RESID 550 (L): H 9.078 9.078 7.890 1.188 RESID 551 (I): N 123.427 123.427 126.639 -3.212 RESID 551 (I): HA 5.332 5.332 4.925 0.407 RESID 551 (I): C 174.056 174.056 173.905 0.151 RESID 551 (I): CA 59.702 59.702 59.015 0.687 RESID 551 (I): CB 41.568 41.568 40.892 0.675 RESID 551 (I): H 8.382 8.382 7.892 0.490 RESID 552 (A): N 129.153 129.153 128.372 0.781 RESID 552 (A): HA 5.130 5.130 4.362 0.768 RESID 552 (A): C 176.892 176.892 174.687 2.205 RESID 552 (A): CA 49.481 49.481 50.044 -0.563 RESID 552 (A): CB 22.936 22.936 21.319 1.617 RESID 552 (A): H 9.245 9.245 7.582 1.663 RESID 553 (H): N 117.481 117.481 119.567 -2.086 RESID 553 (H): HA 5.879 5.879 4.713 1.166 RESID 553 (H): C 175.709 175.709 173.821 1.888 RESID 553 (H): CA 52.575 52.575 55.280 -2.705 RESID 553 (H): CB 36.391 36.391 34.026 2.365 RESID 553 (H): H 9.584 9.584 8.499 1.085 RESID 554 (Q): N 125.534 125.534 123.742 1.792 RESID 554 (Q): HA 4.604 4.604 4.456 0.148 RESID 554 (Q): C 174.647 174.647 175.687 -1.040 RESID 554 (Q): CA 55.753 55.753 55.258 0.495 RESID 554 (Q): CB 30.350 30.350 28.444 1.906 RESID 554 (Q): H 9.240 9.240 8.834 0.406 RESID 555 (A): N 135.281 135.281 129.935 5.346 RESID 555 (A): HA 4.543 4.543 4.056 0.487 RESID 555 (A): C 177.707 177.707 177.838 -0.131 RESID 555 (A): CA 53.062 53.062 53.760 -0.698 RESID 555 (A): CB 19.238 19.238 17.559 1.679 RESID 555 (A): H 11.446 11.446 8.340 3.106 RESID 556 (S): N 110.784 110.784 114.474 -3.690 RESID 556 (S): HA 4.190 4.190 4.488 -0.298 RESID 556 (S): C 174.538 174.538 174.432 0.106 RESID 556 (S): CA 60.691 60.691 60.872 -0.181 RESID 556 (S): CB 63.729 63.729 63.952 -0.223 RESID 556 (S): H 8.106 8.106 7.890 0.216 RESID 557 (E): N 118.812 118.812 116.930 1.882 RESID 557 (E): CA 53.779 53.779 53.199 0.580 RESID 557 (E): CB 30.585 30.585 30.384 0.201 RESID 557 (E): H 7.380 7.380 8.276 -0.896 RESID 558 (P): HA 4.290 4.290 4.510 -0.220 RESID 558 (P): C 175.238 175.238 176.331 -1.093 RESID 558 (P): CA 62.733 62.733 63.276 -0.543 RESID 558 (P): CB 32.892 32.892 32.204 0.688 RESID 559 (R): N 121.705 121.705 119.886 1.819 RESID 559 (R): HA 3.949 3.949 4.554 -0.605 RESID 559 (R): C 171.339 171.339 173.998 -2.659 RESID 559 (R): CA 55.522 55.522 54.741 0.781 RESID 559 (R): CB 33.266 33.266 33.686 -0.420 RESID 559 (R): H 8.106 8.106 8.306 -0.200 RESID 560 (Q): N 125.611 125.611 122.054 3.557 RESID 560 (Q): HA 4.386 4.386 3.882 0.504 RESID 560 (Q): C 175.691 175.691 174.767 0.924 RESID 560 (Q): CA 53.655 53.655 54.024 -0.369 RESID 560 (Q): CB 27.650 27.650 28.831 -1.181 RESID 560 (Q): H 8.295 8.295 8.392 -0.097 RESID 561 (W): N 132.619 132.619 125.145 7.474 RESID 561 (W): HA 4.449 4.449 4.755 -0.306 RESID 561 (W): C 176.089 176.089 176.150 -0.061 RESID 561 (W): CA 56.370 56.370 55.829 0.541 RESID 561 (W): CB 28.641 28.641 29.501 -0.860 RESID 561 (W): H 7.899 7.899 7.055 0.844 RESID 562 (Q): N 124.398 124.398 123.919 0.479 RESID 562 (Q): HA 4.465 4.465 4.244 0.221 RESID 562 (Q): C 177.060 177.060 177.168 -0.108 RESID 562 (Q): CA 54.712 54.712 55.704 -0.992 RESID 562 (Q): CB 30.536 30.536 29.827 0.709 RESID 562 (Q): H 9.714 9.714 8.566 1.148 RESID 563 (E): N 124.299 124.299 121.077 3.222 RESID 563 (E): HA 3.913 3.913 4.032 -0.119 RESID 563 (E): C 178.669 178.669 178.335 0.334 RESID 563 (E): CA 61.261 61.261 59.498 1.763 RESID 563 (E): CB 29.246 29.246 29.082 0.164 RESID 563 (E): H 9.197 9.197 8.983 0.214 RESID 564 (I): N 115.325 115.325 118.564 -3.239 RESID 564 (I): HA 4.217 4.217 4.001 0.216 RESID 564 (I): C 177.495 177.495 178.439 -0.944 RESID 564 (I): CA 63.396 63.396 62.937 0.459 RESID 564 (I): CB 37.815 37.815 36.494 1.321 RESID 564 (I): H 8.482 8.482 8.271 0.211 RESID 565 (E): N 121.151 121.151 119.914 1.237 RESID 565 (E): HA 4.014 4.014 4.065 -0.051 RESID 565 (E): C 178.136 178.136 179.520 -1.384 RESID 565 (E): CA 58.734 58.734 59.456 -0.722 RESID 565 (E): CB 29.617 29.617 29.034 0.584 RESID 565 (E): H 6.700 6.700 7.709 -1.009 RESID 566 (I): N 119.835 119.835 120.340 -0.505 RESID 566 (I): HA 3.450 3.450 4.027 -0.577 RESID 566 (I): C 178.664 178.664 178.150 0.514 RESID 566 (I): CA 66.463 66.463 63.737 2.726 RESID 566 (I): CB 38.360 38.360 36.657 1.703 RESID 566 (I): H 8.122 8.122 7.612 0.510 RESID 567 (D): N 120.402 120.402 120.887 -0.485 RESID 567 (D): HA 4.372 4.372 4.360 0.012 RESID 567 (D): C 179.395 179.395 179.235 0.160 RESID 567 (D): CA 57.846 57.846 57.655 0.191 RESID 567 (D): CB 40.610 40.610 39.996 0.614 RESID 567 (D): H 8.503 8.503 8.020 0.483 RESID 568 (Q): N 118.044 118.044 119.090 -1.046 RESID 568 (Q): HA 4.147 4.147 3.941 0.206 RESID 568 (Q): C 179.163 179.163 178.473 0.690 RESID 568 (Q): CA 59.243 59.243 58.923 0.320 RESID 568 (Q): CB 29.668 29.668 28.633 1.035 RESID 568 (Q): H 8.273 8.273 7.916 0.357 RESID 569 (F): N 124.363 124.363 119.524 4.839 RESID 569 (F): HA 4.303 4.303 4.070 0.233 RESID 569 (F): C 177.052 177.052 177.870 -0.818 RESID 569 (F): CA 61.230 61.230 61.853 -0.623 RESID 569 (F): CB 40.614 40.614 38.540 2.074 RESID 569 (F): H 8.962 8.962 8.026 0.936 RESID 570 (S): N 113.474 113.474 115.747 -2.273 RESID 570 (S): HA 4.353 4.353 4.065 0.288 RESID 570 (S): C 177.332 177.332 176.836 0.496 RESID 570 (S): CA 61.727 61.727 62.040 -0.313 RESID 570 (S): CB 62.752 62.752 63.003 -0.251 RESID 570 (S): H 8.880 8.880 8.541 0.339 RESID 571 (E): N 122.935 122.935 123.351 -0.416 RESID 571 (E): HA 4.151 4.151 4.141 0.010 RESID 571 (E): C 178.900 178.900 179.478 -0.578 RESID 571 (E): CA 59.404 59.404 58.751 0.653 RESID 571 (E): CB 29.340 29.340 29.284 0.056 RESID 571 (E): H 8.251 8.251 7.860 0.391 RESID 572 (L): N 123.239 123.239 121.276 1.963 RESID 572 (L): HA 4.040 4.040 4.054 -0.014 RESID 572 (L): C 178.222 178.222 178.621 -0.399 RESID 572 (L): CA 58.316 58.316 57.867 0.449 RESID 572 (L): CB 41.446 41.446 41.700 -0.254 RESID 572 (L): H 7.811 7.811 8.473 -0.662 RESID 573 (A): N 120.107 120.107 120.025 0.082 RESID 573 (A): HA 3.704 3.704 4.073 -0.369 RESID 573 (A): C 180.552 180.552 179.650 0.902 RESID 573 (A): CA 55.596 55.596 55.474 0.122 RESID 573 (A): CB 19.404 19.404 18.358 1.046 RESID 573 (A): H 7.636 7.636 8.759 -1.123 RESID 574 (S): N 116.333 116.333 113.694 2.639 RESID 574 (S): HA 4.415 4.415 4.211 0.204 RESID 574 (S): C 177.418 177.418 176.541 0.877 RESID 574 (S): CA 61.750 61.750 61.332 0.418 RESID 574 (S): CB 62.688 62.688 62.543 0.145 RESID 574 (S): H 8.675 8.675 8.659 0.016 RESID 575 (T): N 120.659 120.659 118.964 1.695 RESID 575 (T): HA 4.001 4.001 3.931 0.070 RESID 575 (T): C 177.033 177.033 176.770 0.263 RESID 575 (T): CA 66.835 66.835 66.863 -0.028 RESID 575 (T): CB 68.384 68.384 68.385 -0.001 RESID 575 (T): H 8.870 8.870 7.825 1.045 RESID 576 (G): N 108.168 108.168 109.032 -0.864 RESID 576 (G): C 174.221 174.221 175.670 -1.449 RESID 576 (G): CA 47.808 47.808 46.897 0.911 RESID 576 (G): H 8.687 8.687 7.734 0.953 RESID 577 (S): N 118.111 118.111 117.272 0.839 RESID 577 (S): HA 3.889 3.889 3.847 0.042 RESID 577 (S): C 174.830 174.830 176.509 -1.679 RESID 577 (S): CA 63.606 63.606 61.673 1.933 RESID 577 (S): CB 62.564 62.564 62.935 -0.371 RESID 577 (S): H 8.314 8.314 7.568 0.746 RESID 578 (L): N 122.532 122.532 120.880 1.652 RESID 578 (L): HA 3.785 3.785 4.080 -0.295 RESID 578 (L): C 179.351 179.351 179.192 0.159 RESID 578 (L): CA 58.109 58.109 57.285 0.825 RESID 578 (L): CB 41.837 41.837 41.426 0.411 RESID 578 (L): H 7.841 7.841 7.602 0.239 RESID 579 (V): N 122.455 122.455 118.549 3.906 RESID 579 (V): CA 59.949 59.949 65.934 -5.985 RESID 579 (V): CB 31.167 31.167 31.127 0.040 RESID 579 (V): H 8.789 8.789 7.395 1.394 RESID 582 (R): HA 3.694 3.694 4.209 -0.515 RESID 582 (R): C 170.822 170.822 179.265 -8.443 RESID 582 (R): CA 58.211 58.211 58.562 -0.352 RESID 582 (R): CB 30.031 30.031 30.394 -0.363 RESID 583 (L): N 118.579 118.579 119.928 -1.349 RESID 583 (L): CA 58.995 58.995 57.013 1.982 RESID 583 (L): CB 42.668 42.668 41.883 0.785 RESID 583 (L): H 7.100 7.100 8.278 -1.178 RESID 585 (F): C 176.850 176.850 174.034 2.816 RESID 585 (F): CA 54.882 54.882 57.873 -2.991 RESID 585 (F): CB 41.019 41.019 39.553 1.466 RESID 586 (L): N 122.944 122.944 128.669 -5.725 RESID 586 (L): CA 55.891 55.891 55.110 0.781 RESID 586 (L): CB 42.021 42.021 43.464 -1.443 RESID 586 (L): H 8.147 8.147 7.675 0.472 RESID 587 (E): HA 4.213 4.213 3.870 0.343 RESID 587 (E): C 176.917 176.917 177.198 -0.281 RESID 587 (E): CA 57.437 57.437 57.984 -0.547 RESID 587 (E): CB 30.047 30.047 29.879 0.168 RESID 588 (Q): N 120.604 120.604 117.088 3.516 RESID 588 (Q): CA 57.300 57.300 57.939 -0.639 RESID 588 (Q): CB 30.196 30.196 27.797 2.399 RESID 588 (Q): H 8.402 8.402 8.307 0.095 RESID 589 (T): HA 4.167 4.167 4.551 -0.384 RESID 589 (T): C 174.851 174.851 175.145 -0.294 RESID 589 (T): CA 62.959 62.959 60.942 2.017 RESID 589 (T): CB 69.693 69.693 68.632 1.061 RESID 590 (I): N 123.158 123.158 120.839 2.319 RESID 590 (I): CA 61.524 61.524 60.895 0.629 RESID 590 (I): CB 38.402 38.402 36.120 2.282 RESID 590 (I): H 8.028 8.028 7.623 0.405 RESID 591 (A): HA 4.180 4.180 4.117 0.063 RESID 591 (A): C 178.457 178.457 179.044 -0.587 RESID 591 (A): CA 53.569 53.569 53.928 -0.359 RESID 591 (A): CB 18.733 18.733 19.071 -0.338 RESID 592 (S): N 113.507 113.507 114.814 -1.307 RESID 592 (S): HA 4.290 4.290 4.303 -0.013 RESID 592 (S): C 174.913 174.913 175.487 -0.574 RESID 592 (S): CA 58.992 58.992 59.824 -0.832 RESID 592 (S): CB 63.550 63.550 63.320 0.230 RESID 592 (S): H 7.946 7.946 8.459 -0.513 N HA C CA CB H RESID 431 (A): -6.011 0.042 -0.049 -0.721 0.091 -0.123 RESID 432 (V): -0.155 0.022 0.236 -0.570 1.120 0.505 RESID 433 (Q): -0.153 ----- ----- -0.365 0.397 0.115 RESID 435 (S): ----- -0.066 3.160 -0.253 -0.471 ----- RESID 436 (E): 1.139 0.132 -0.565 -1.012 0.250 0.199 RESID 437 (L): -1.067 ----- ----- -0.980 2.057 0.011 RESID 440 (R): ----- -0.616 -2.204 0.966 -0.001 ----- RESID 441 (Q): -0.700 -0.683 0.317 0.230 -0.783 -0.586 RESID 442 (A): -2.287 -0.005 2.155 -0.102 0.615 0.374 RESID 443 (I): 5.051 -0.136 -0.015 1.710 0.303 0.417 RESID 444 (F): -0.020 0.129 0.416 -2.814 0.162 0.619 RESID 445 (E): -3.747 0.377 0.494 -1.320 -0.007 0.602 RESID 446 (T): 1.860 -0.016 -1.027 0.102 -0.123 0.403 RESID 447 (L): 0.629 -0.228 0.342 0.903 1.335 1.198 RESID 448 (V): -10.246 0.332 -0.638 -1.719 -1.239 -0.336 RESID 449 (A): 2.272 0.260 1.471 -0.463 0.238 -1.360 RESID 450 (K): -0.114 0.038 0.477 -0.412 -0.661 0.694 RESID 451 (G): 0.254 ----- -2.602 0.630 ----- 0.113 RESID 452 (R): 2.343 -0.123 0.941 1.564 0.526 0.281 RESID 453 (E): 0.164 -0.061 0.044 0.254 0.387 0.154 RESID 454 (L): 0.126 0.118 -0.224 0.313 0.569 -0.116 RESID 455 (L): -1.659 0.036 0.497 0.298 1.519 0.035 RESID 456 (A): 4.371 0.084 0.217 0.531 0.249 1.364 RESID 457 (C): -7.264 1.098 -2.189 -4.282 -0.219 -0.821 RESID 458 (D): -3.157 0.252 -0.279 1.410 1.467 -1.183 RESID 459 (R): -0.694 0.577 0.959 0.645 1.664 0.611 RESID 460 (V): 7.374 0.708 1.647 0.708 0.391 0.857 RESID 461 (I): -6.706 0.835 0.011 -1.371 1.248 0.757 RESID 462 (V): -5.206 -0.185 -1.061 1.594 -0.988 -0.774 RESID 463 (Y): 8.840 -0.448 -0.912 0.003 -0.559 1.411 RESID 464 (A): 4.510 -0.198 0.846 0.489 2.024 0.291 RESID 465 (F): -1.026 0.182 1.046 -2.324 1.262 -1.021 RESID 466 (D): -1.439 -0.185 1.646 -1.378 -1.748 -0.225 RESID 467 (D): -1.486 -0.581 -0.096 0.260 -0.444 -0.628 RESID 468 (N): -1.032 0.124 -0.576 -0.346 1.723 -0.119 RESID 469 (Y): -1.102 -0.948 0.836 2.956 -1.867 0.189 RESID 470 (V): 4.119 -0.214 ----- 1.622 -2.625 1.267 RESID 471 (G): ----- ----- -1.911 -0.168 ----- ----- RESID 472 (T): 1.762 0.517 0.472 -0.495 -0.033 0.089 RESID 473 (V): -2.831 0.406 -0.201 -0.585 -0.129 -0.522 RESID 474 (V): -5.774 0.434 1.922 0.387 -0.766 -0.214 RESID 475 (A): -0.259 -0.142 -0.025 0.486 2.196 0.324 RESID 476 (E): 0.061 0.460 -1.085 -0.740 2.857 -0.198 RESID 477 (S): 0.521 -0.063 1.136 -1.419 -1.779 0.453 RESID 478 (V): 8.521 0.601 -2.251 -1.279 0.528 0.836 RESID 479 (A): 1.045 -0.074 -0.893 -0.284 0.283 0.126 RESID 480 (E): 0.011 -0.062 0.113 0.446 0.360 -0.076 RESID 481 (G): -0.379 ----- 0.227 0.479 ----- 0.004 RESID 482 (W): -2.383 0.287 ----- -0.588 0.089 -0.259 RESID 483 (P): ----- -0.146 -0.006 0.651 0.773 ----- RESID 484 (Q): -1.153 0.566 1.140 -0.032 -0.672 0.090 RESID 485 (A): 7.835 -0.337 -0.539 -0.652 0.514 3.694 RESID 486 (R): 0.167 -0.686 -0.048 2.751 1.702 0.041 RESID 487 (D): 0.182 -0.043 1.129 1.253 -1.338 0.019 RESID 488 (Q): 2.983 -0.403 0.650 2.821 -2.596 0.543 RESID 489 (V): 2.167 0.354 2.381 1.529 -0.601 -0.076 RESID 490 (I): -0.005 0.218 0.167 0.047 2.369 0.556 RESID 491 (E): 2.278 0.134 -1.257 0.665 -1.328 0.561 RESID 492 (D): 8.188 0.257 ----- -0.784 3.217 1.336 RESID 493 (P): ----- -0.036 0.157 0.724 3.337 ----- RESID 494 (C): -0.768 -0.385 0.279 -1.904 4.292 0.700 RESID 495 (F): -1.865 -0.303 -1.356 3.419 -0.535 -1.486 RESID 496 (R): 0.276 0.341 1.679 0.581 1.307 2.830 RESID 497 (E): -2.679 -0.324 0.911 1.024 -0.046 -0.039 RESID 498 (H): -4.948 0.077 ----- -1.905 0.369 0.485 RESID 499 (W): ----- 0.799 -1.115 -1.433 5.329 ----- RESID 500 (V): -0.425 -0.111 -0.027 2.780 -0.564 0.457 RESID 501 (E): -2.102 0.225 -0.388 -0.728 -0.291 -0.479 RESID 502 (A): -0.269 0.005 1.780 0.110 0.336 -0.266 RESID 503 (Y): -1.019 -0.026 -0.351 4.160 1.157 0.646 RESID 504 (R): 3.938 -0.167 -0.068 0.913 1.199 0.931 RESID 505 (Q): -0.943 -0.069 -0.413 0.322 -0.323 0.013 RESID 506 (G): -0.661 ----- -0.076 0.709 ----- -0.413 RESID 507 (R): 3.613 -0.752 -4.526 2.736 -1.613 0.121 RESID 508 (I): 4.495 0.346 2.093 0.261 0.276 -0.839 RESID 509 (Q): 3.613 0.371 -0.073 -0.479 0.072 0.233 RESID 510 (A): 3.452 -0.736 -1.205 0.179 0.243 0.321 RESID 511 (T): 0.296 -0.111 -0.001 0.406 -0.931 0.146 RESID 512 (T): 7.584 0.738 -1.524 -2.925 0.362 0.562 RESID 513 (D): -6.173 0.073 2.035 -0.013 1.567 -0.742 RESID 514 (I): 1.864 -0.317 -0.398 -0.201 0.807 0.627 RESID 515 (F): -2.926 -0.010 0.102 -1.474 -1.101 0.073 RESID 516 (K): 3.099 0.222 -0.495 -1.304 -0.731 -0.701 RESID 517 (A): -0.362 0.015 0.087 -0.098 0.996 0.240 RESID 518 (G): -2.292 ----- 0.146 1.656 ----- -0.070 RESID 519 (L): -0.199 0.103 -0.587 -0.503 3.543 0.012 RESID 520 (T): -9.681 0.161 ----- -2.186 1.363 -2.037 RESID 521 (E): -0.402 -0.195 -1.955 -0.355 0.730 -1.304 RESID 522 (C): 1.334 -0.293 0.587 0.175 6.651 -0.349 RESID 523 (H): -2.691 -0.510 0.628 -0.318 -0.612 -0.951 RESID 524 (L): -0.749 0.173 1.577 0.042 0.220 0.054 RESID 525 (N): 4.378 0.015 0.785 0.941 0.094 1.356 RESID 526 (Q): -3.322 0.144 -1.030 -0.569 -0.977 -0.671 RESID 527 (L): -3.131 -0.149 0.507 -0.377 -0.104 -0.864 RESID 528 (R): 0.558 0.364 ----- -0.681 0.920 -0.036 RESID 529 (P): ----- 0.140 -0.241 0.304 -0.129 ----- RESID 530 (L): -3.569 -0.226 0.047 -0.153 0.922 -0.785 RESID 531 (K): -3.360 -0.033 -2.303 0.575 -1.956 0.399 RESID 532 (V): -2.294 -0.833 -1.678 0.824 1.514 -0.796 RESID 533 (R): -4.601 -0.220 -0.866 -1.373 0.842 0.889 RESID 534 (A): 0.410 -0.505 1.567 -0.437 4.127 0.512 RESID 535 (N): 0.608 1.127 -2.080 -1.421 1.680 0.374 RESID 536 (L): -4.489 -0.214 -0.371 1.091 -1.695 0.754 RESID 537 (V): 6.547 -0.046 0.617 2.159 1.173 1.081 RESID 538 (V): -5.971 0.914 ----- -1.479 -1.156 0.227 RESID 539 (P): ----- 0.176 0.032 0.014 2.402 ----- RESID 540 (M): -6.961 -0.522 -0.873 1.972 1.406 0.003 RESID 541 (V): 3.040 -0.148 -0.609 0.703 -0.290 -0.323 RESID 542 (I): -2.178 -0.138 0.247 0.643 0.212 -0.535 RESID 543 (D): 3.712 -0.050 0.184 -0.002 0.810 1.096 RESID 544 (D): 0.588 -0.083 -0.273 0.146 1.377 0.126 RESID 545 (Q): -0.542 -0.040 0.589 -0.724 -0.318 -0.342 RESID 546 (L): -5.848 0.112 -1.971 -0.216 1.079 0.374 RESID 547 (F): 6.537 -0.166 1.543 1.032 0.099 0.985 RESID 548 (G): -0.627 ----- -1.894 1.463 ----- 0.641 RESID 549 (L): -1.549 0.007 0.461 -2.053 -2.019 1.254 RESID 550 (L): 0.858 0.320 0.704 0.283 -1.023 1.188 RESID 551 (I): -3.212 0.407 0.151 0.687 0.675 0.490 RESID 552 (A): 0.781 0.768 2.205 -0.563 1.617 1.663 RESID 553 (H): -2.086 1.166 1.888 -2.705 2.365 1.085 RESID 554 (Q): 1.792 0.148 -1.040 0.495 1.906 0.406 RESID 555 (A): 5.346 0.487 -0.131 -0.698 1.679 3.106 RESID 556 (S): -3.690 -0.298 0.106 -0.181 -0.223 0.216 RESID 557 (E): 1.882 ----- ----- 0.580 0.201 -0.896 RESID 558 (P): ----- -0.220 -1.093 -0.543 0.688 ----- RESID 559 (R): 1.819 -0.605 -2.659 0.781 -0.420 -0.200 RESID 560 (Q): 3.557 0.504 0.924 -0.369 -1.181 -0.097 RESID 561 (W): 7.474 -0.306 -0.061 0.541 -0.860 0.844 RESID 562 (Q): 0.479 0.221 -0.108 -0.992 0.709 1.148 RESID 563 (E): 3.222 -0.119 0.334 1.763 0.164 0.214 RESID 564 (I): -3.239 0.216 -0.944 0.459 1.321 0.211 RESID 565 (E): 1.237 -0.051 -1.384 -0.722 0.584 -1.009 RESID 566 (I): -0.505 -0.577 0.514 2.726 1.703 0.510 RESID 567 (D): -0.485 0.012 0.160 0.191 0.614 0.483 RESID 568 (Q): -1.046 0.206 0.690 0.320 1.035 0.357 RESID 569 (F): 4.839 0.233 -0.818 -0.623 2.074 0.936 RESID 570 (S): -2.273 0.288 0.496 -0.313 -0.251 0.339 RESID 571 (E): -0.416 0.010 -0.578 0.653 0.056 0.391 RESID 572 (L): 1.963 -0.014 -0.399 0.449 -0.254 -0.662 RESID 573 (A): 0.082 -0.369 0.902 0.122 1.046 -1.123 RESID 574 (S): 2.639 0.204 0.877 0.418 0.145 0.016 RESID 575 (T): 1.695 0.070 0.263 -0.028 -0.001 1.045 RESID 576 (G): -0.864 ----- -1.449 0.911 ----- 0.953 RESID 577 (S): 0.839 0.042 -1.679 1.933 -0.371 0.746 RESID 578 (L): 1.652 -0.295 0.159 0.825 0.411 0.239 RESID 579 (V): 3.906 ----- ----- -5.985 0.040 1.394 RESID 582 (R): ----- -0.515 -8.443 -0.352 -0.363 ----- RESID 583 (L): -1.349 ----- ----- 1.982 0.785 -1.178 RESID 585 (F): ----- ----- 2.816 -2.991 1.466 ----- RESID 586 (L): -5.725 ----- ----- 0.781 -1.443 0.472 RESID 587 (E): ----- 0.343 -0.281 -0.547 0.168 ----- RESID 588 (Q): 3.516 ----- ----- -0.639 2.399 0.095 RESID 589 (T): ----- -0.384 -0.294 2.017 1.061 ----- RESID 590 (I): 2.319 ----- ----- 0.629 2.282 0.405 RESID 591 (A): ----- 0.063 -0.587 -0.359 -0.338 ----- RESID 592 (S): -1.307 -0.013 -0.574 -0.832 0.230 -0.513 DATA CS_STAT_INFO N RMS: 3.591 ppm Count: 143 Average Difference: -0.104 +/- 3.602 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 152 Average Difference: -0.027 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.376 ppm Count: 141 Average Difference: 0.092 +/- 1.377 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 157 Average Difference: -0.047 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 1.475 ppm Count: 150 Average Difference: -0.485 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.836 ppm Count: 143 Average Difference: -0.216 +/- 0.810 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 430 (A): N 132.375 132.375 122.653 9.722 RESID 430 (A): CA 51.092 51.092 53.483 -2.391 RESID 430 (A): CB 21.474 21.474 17.282 4.192 RESID 430 (A): H 8.772 8.772 8.418 0.354 RESID 431 (A): N 117.710 117.710 123.135 -5.425 RESID 431 (A): HA 4.346 4.346 4.299 0.047 RESID 431 (A): C 177.537 177.537 177.583 -0.046 RESID 431 (A): CA 52.341 52.341 51.792 0.549 RESID 431 (A): CB 19.209 19.209 19.383 -0.174 RESID 431 (A): H 8.180 8.180 8.000 0.180 RESID 432 (V): N 120.378 120.378 122.377 -1.999 RESID 432 (V): HA 4.045 4.045 4.040 0.005 RESID 432 (V): C 175.692 175.692 175.159 0.533 RESID 432 (V): CA 62.172 62.172 62.987 -0.815 RESID 432 (V): CB 33.029 33.029 32.611 0.418 RESID 432 (V): H 8.191 8.191 8.185 0.006 RESID 433 (Q): N 124.398 124.398 126.406 -2.008 RESID 433 (Q): CA 54.855 54.855 54.252 0.603 RESID 433 (Q): CB 29.530 29.530 31.520 -1.990 RESID 433 (Q): H 8.525 8.525 8.285 0.240 RESID 435 (S): HA 4.074 4.074 4.264 -0.190 RESID 435 (S): C 178.865 178.865 175.394 3.471 RESID 435 (S): CA 60.402 60.402 60.624 -0.222 RESID 435 (S): CB 62.858 62.858 62.530 0.328 RESID 436 (E): N 119.935 119.935 121.477 -1.542 RESID 436 (E): HA 4.309 4.309 4.299 0.010 RESID 436 (E): C 176.654 176.654 175.188 1.466 RESID 436 (E): CA 56.095 56.095 55.129 0.966 RESID 436 (E): CB 30.278 30.278 29.268 1.010 RESID 436 (E): H 7.847 7.847 7.387 0.460 RESID 437 (L): N 120.616 120.616 122.010 -1.394 RESID 437 (L): CA 55.492 55.492 55.284 0.208 RESID 437 (L): CB 43.512 43.512 42.211 1.301 RESID 437 (L): H 7.349 7.349 7.056 0.293 RESID 440 (R): HA 3.274 3.274 3.844 -0.570 RESID 440 (R): C 175.983 175.983 177.763 -1.780 RESID 440 (R): CA 60.018 60.018 59.074 0.944 RESID 440 (R): CB 30.268 30.268 29.931 0.337 RESID 441 (Q): N 117.801 117.801 118.436 -0.635 RESID 441 (Q): HA 3.804 3.804 4.483 -0.679 RESID 441 (Q): C 178.030 178.030 177.787 0.243 RESID 441 (Q): CA 58.764 58.764 58.534 0.230 RESID 441 (Q): CB 27.434 27.434 28.232 -0.798 RESID 441 (Q): H 8.079 8.079 8.786 -0.707 RESID 442 (A): N 120.194 120.194 122.601 -2.407 RESID 442 (A): HA 4.123 4.123 4.123 0.000 RESID 442 (A): C 181.577 181.577 179.397 2.180 RESID 442 (A): CA 54.940 54.940 55.076 -0.136 RESID 442 (A): CB 18.705 18.705 18.080 0.625 RESID 442 (A): H 7.914 7.914 7.825 0.089 RESID 443 (I): N 120.712 120.712 115.839 4.873 RESID 443 (I): HA 3.445 3.445 3.510 -0.065 RESID 443 (I): C 177.663 177.663 177.783 -0.120 RESID 443 (I): CA 65.907 65.907 64.354 1.553 RESID 443 (I): CB 37.169 37.169 36.984 0.185 RESID 443 (I): H 7.663 7.663 7.235 0.428 RESID 444 (F): N 119.033 119.033 118.968 0.065 RESID 444 (F): HA 4.311 4.311 4.192 0.119 RESID 444 (F): C 178.273 178.273 178.065 0.208 RESID 444 (F): CA 58.956 58.956 61.650 -2.694 RESID 444 (F): CB 38.154 38.154 38.045 0.109 RESID 444 (F): H 8.077 8.077 7.328 0.749 RESID 445 (E): N 115.469 115.469 119.950 -4.481 RESID 445 (E): HA 4.399 4.399 4.013 0.386 RESID 445 (E): C 179.822 179.822 179.006 0.816 RESID 445 (E): CA 58.472 58.472 59.711 -1.239 RESID 445 (E): CB 28.797 28.797 29.084 -0.287 RESID 445 (E): H 8.746 8.746 8.241 0.505 RESID 446 (T): N 117.987 117.987 114.112 3.875 RESID 446 (T): HA 4.067 4.067 4.044 0.023 RESID 446 (T): C 175.802 175.802 176.808 -1.006 RESID 446 (T): CA 66.959 66.959 66.378 0.581 RESID 446 (T): CB 68.289 68.289 68.011 0.278 RESID 446 (T): H 8.139 8.139 7.849 0.290 RESID 447 (L): N 122.061 122.061 122.455 -0.394 RESID 447 (L): HA 3.874 3.874 4.075 -0.201 RESID 447 (L): C 179.377 179.377 179.276 0.101 RESID 447 (L): CA 58.858 58.858 57.632 1.226 RESID 447 (L): CB 42.709 42.709 41.397 1.312 RESID 447 (L): H 8.608 8.608 7.398 1.210 RESID 448 (V): N 108.293 108.293 117.865 -9.572 RESID 448 (V): HA 3.973 3.973 3.708 0.265 RESID 448 (V): C 177.414 177.414 177.714 -0.300 RESID 448 (V): CA 64.624 64.624 66.439 -1.815 RESID 448 (V): CB 29.895 29.895 31.044 -1.149 RESID 448 (V): H 7.783 7.783 7.985 -0.202 RESID 449 (A): N 124.901 124.901 123.217 1.684 RESID 449 (A): HA 4.291 4.291 4.023 0.268 RESID 449 (A): C 181.177 181.177 179.359 1.818 RESID 449 (A): CA 55.144 55.144 55.495 -0.351 RESID 449 (A): CB 18.558 18.558 18.422 0.136 RESID 449 (A): H 7.477 7.477 8.649 -1.172 RESID 450 (K): N 118.438 118.438 118.540 -0.102 RESID 450 (K): HA 4.194 4.194 4.057 0.137 RESID 450 (K): C 180.027 180.027 179.219 0.808 RESID 450 (K): CA 58.274 58.274 59.408 -1.134 RESID 450 (K): CB 31.673 31.673 32.459 -0.786 RESID 450 (K): H 8.835 8.835 8.517 0.318 RESID 451 (G): N 108.035 108.035 107.416 0.619 RESID 451 (G): C 173.706 173.706 176.046 -2.340 RESID 451 (G): CA 47.992 47.992 47.241 0.751 RESID 451 (G): H 8.765 8.765 8.521 0.244 RESID 452 (R): N 122.460 122.460 120.109 2.351 RESID 452 (R): HA 4.080 4.080 4.303 -0.223 RESID 452 (R): C 178.863 178.863 178.600 0.263 RESID 452 (R): CA 60.572 60.572 58.830 1.742 RESID 452 (R): CB 30.407 30.407 29.995 0.412 RESID 452 (R): H 8.272 8.272 7.826 0.446 RESID 453 (E): N 119.784 119.784 120.493 -0.709 RESID 453 (E): HA 4.096 4.096 4.210 -0.114 RESID 453 (E): C 178.778 178.778 178.336 0.442 RESID 453 (E): CA 59.023 59.023 58.322 0.701 RESID 453 (E): CB 30.241 30.241 29.681 0.560 RESID 453 (E): H 7.894 7.894 7.772 0.122 RESID 454 (L): N 119.313 119.313 118.309 1.004 RESID 454 (L): HA 4.171 4.171 4.054 0.117 RESID 454 (L): C 178.457 178.457 178.898 -0.441 RESID 454 (L): CA 57.869 57.869 57.385 0.484 RESID 454 (L): CB 42.922 42.922 42.115 0.807 RESID 454 (L): H 8.328 8.328 8.357 -0.029 RESID 455 (L): N 113.192 113.192 115.215 -2.023 RESID 455 (L): HA 4.380 4.380 4.338 0.042 RESID 455 (L): C 176.795 176.795 176.462 0.333 RESID 455 (L): CA 54.643 54.643 54.319 0.324 RESID 455 (L): CB 43.897 43.897 42.388 1.509 RESID 455 (L): H 7.424 7.424 7.279 0.145 RESID 456 (A): N 124.175 124.175 119.652 4.523 RESID 456 (A): HA 4.244 4.244 4.117 0.127 RESID 456 (A): C 177.051 177.051 176.696 0.355 RESID 456 (A): CA 52.975 52.975 52.618 0.356 RESID 456 (A): CB 16.514 16.514 16.355 0.159 RESID 456 (A): H 8.573 8.573 7.765 0.808 RESID 457 (C): N 111.282 111.282 118.610 -7.328 RESID 457 (C): HA 5.592 5.592 4.595 0.997 RESID 457 (C): C 172.935 172.935 175.033 -2.098 RESID 457 (C): CA 54.876 54.876 58.647 -3.771 RESID 457 (C): CB 29.887 29.887 29.516 0.371 RESID 457 (C): H 7.000 7.000 8.163 -1.163 RESID 458 (D): N 117.373 117.373 122.039 -4.666 RESID 458 (D): HA 4.834 4.834 4.657 0.177 RESID 458 (D): C 175.463 175.463 175.477 -0.014 RESID 458 (D): CA 57.972 57.972 56.490 1.482 RESID 458 (D): CB 42.753 42.753 41.530 1.223 RESID 458 (D): H 7.265 7.265 8.399 -1.134 RESID 459 (R): N 117.328 117.328 118.263 -0.935 RESID 459 (R): HA 5.511 5.511 4.926 0.585 RESID 459 (R): C 174.652 174.652 173.415 1.237 RESID 459 (R): CA 55.593 55.593 55.278 0.315 RESID 459 (R): CB 35.294 35.294 33.558 1.736 RESID 459 (R): H 8.099 8.099 7.528 0.571 RESID 460 (V): N 127.029 127.029 125.163 1.866 RESID 460 (V): HA 5.182 5.182 4.392 0.790 RESID 460 (V): C 174.538 174.538 172.686 1.852 RESID 460 (V): CA 61.684 61.684 61.117 0.567 RESID 460 (V): CB 35.157 35.157 35.938 -0.780 RESID 460 (V): H 9.215 9.215 8.498 0.717 RESID 461 (I): N 118.191 118.191 127.942 -9.751 RESID 461 (I): HA 5.269 5.269 4.537 0.732 RESID 461 (I): C 174.436 174.436 173.011 1.425 RESID 461 (I): CA 58.897 58.897 58.646 0.251 RESID 461 (I): CB 41.973 41.973 41.684 0.289 RESID 461 (I): H 9.051 9.051 8.234 0.817 RESID 462 (V): N 119.036 119.036 126.875 -7.839 RESID 462 (V): HA 4.218 4.218 4.515 -0.297 RESID 462 (V): C 173.040 173.040 174.262 -1.222 RESID 462 (V): CA 62.382 62.382 60.139 2.243 RESID 462 (V): CB 33.016 33.016 33.703 -0.687 RESID 462 (V): H 7.266 7.266 8.022 -0.756 RESID 463 (Y): N 131.813 131.813 122.768 9.045 RESID 463 (Y): HA 4.634 4.634 5.140 -0.506 RESID 463 (Y): C 172.062 172.062 172.561 -0.499 RESID 463 (Y): CA 54.971 54.971 54.894 0.077 RESID 463 (Y): CB 40.572 40.572 41.518 -0.946 RESID 463 (Y): H 8.796 8.796 7.533 1.263 RESID 464 (A): N 127.309 127.309 121.382 5.927 RESID 464 (A): HA 3.810 3.810 4.148 -0.338 RESID 464 (A): C 176.605 176.605 175.745 0.860 RESID 464 (A): CA 50.931 50.931 49.804 1.127 RESID 464 (A): CB 21.945 21.945 20.544 1.401 RESID 464 (A): H 8.423 8.423 8.268 0.155 RESID 465 (F): N 119.567 119.567 121.388 -1.821 RESID 465 (F): HA 4.635 4.635 4.498 0.137 RESID 465 (F): C 176.576 176.576 175.474 1.102 RESID 465 (F): CA 57.430 57.430 59.930 -2.500 RESID 465 (F): CB 41.434 41.434 40.142 1.292 RESID 465 (F): H 7.687 7.687 8.691 -1.004 RESID 466 (D): N 120.914 120.914 123.608 -2.694 RESID 466 (D): HA 4.699 4.699 4.857 -0.158 RESID 466 (D): C 178.481 178.481 176.991 1.490 RESID 466 (D): CA 51.837 51.837 53.012 -1.175 RESID 466 (D): CB 40.950 40.950 42.708 -1.758 RESID 466 (D): H 7.829 7.829 8.125 -0.296 RESID 467 (D): N 115.889 115.889 119.883 -3.994 RESID 467 (D): HA 4.018 4.018 4.653 -0.635 RESID 467 (D): C 176.022 176.022 176.040 -0.018 RESID 467 (D): CA 56.052 56.052 56.146 -0.094 RESID 467 (D): CB 40.144 40.144 40.753 -0.609 RESID 467 (D): H 8.138 8.138 8.802 -0.664 RESID 468 (N): N 116.903 116.903 117.386 -0.483 RESID 468 (N): HA 4.954 4.954 4.899 0.055 RESID 468 (N): C 174.155 174.155 174.891 -0.736 RESID 468 (N): CA 52.052 52.052 52.444 -0.392 RESID 468 (N): CB 39.733 39.733 37.977 1.756 RESID 468 (N): H 8.076 8.076 8.277 -0.201 RESID 469 (Y): N 112.788 112.788 114.608 -1.820 RESID 469 (Y): HA 3.249 3.249 4.179 -0.930 RESID 469 (Y): C 175.377 175.377 174.130 1.247 RESID 469 (Y): CA 61.891 61.891 59.182 2.709 RESID 469 (Y): CB 34.352 34.352 36.277 -1.925 RESID 469 (Y): H 7.785 7.785 7.744 0.041 RESID 470 (V): N 122.718 122.718 118.171 4.547 RESID 470 (V): HA 4.010 4.010 4.223 -0.213 RESID 470 (V): CA 63.699 63.699 61.053 2.646 RESID 470 (V): CB 30.721 30.721 33.138 -2.417 RESID 470 (V): H 8.666 8.666 7.596 1.070 RESID 471 (G): C 170.959 170.959 173.220 -2.261 RESID 471 (G): CA 43.674 43.674 43.672 0.002 RESID 472 (T): N 118.003 118.003 115.767 2.236 RESID 472 (T): HA 4.931 4.931 4.530 0.401 RESID 472 (T): C 174.282 174.282 174.108 0.174 RESID 472 (T): CA 61.142 61.142 61.889 -0.747 RESID 472 (T): CB 70.941 70.941 71.040 -0.099 RESID 472 (T): H 8.150 8.150 7.990 0.160 RESID 473 (V): N 126.802 126.802 130.530 -3.728 RESID 473 (V): HA 4.552 4.552 4.134 0.418 RESID 473 (V): C 175.472 175.472 176.359 -0.887 RESID 473 (V): CA 62.066 62.066 63.359 -1.293 RESID 473 (V): CB 29.572 29.572 30.077 -0.505 RESID 473 (V): H 8.740 8.740 9.243 -0.503 RESID 474 (V): N 122.729 122.729 122.810 -0.081 RESID 474 (V): HA 4.394 4.394 4.040 0.354 RESID 474 (V): C 175.653 175.653 174.564 1.089 RESID 474 (V): CA 62.168 62.168 62.896 -0.728 RESID 474 (V): CB 32.041 32.041 31.742 0.299 RESID 474 (V): H 7.753 7.753 8.007 -0.254 RESID 475 (A): N 117.768 117.768 119.772 -2.004 RESID 475 (A): HA 4.493 4.493 4.669 -0.176 RESID 475 (A): C 174.317 174.317 174.596 -0.279 RESID 475 (A): CA 52.144 52.144 51.962 0.182 RESID 475 (A): CB 23.434 23.434 21.468 1.966 RESID 475 (A): H 7.366 7.366 7.083 0.283 RESID 476 (E): N 122.294 122.294 121.178 1.116 RESID 476 (E): HA 5.143 5.143 4.698 0.445 RESID 476 (E): C 173.452 173.452 174.337 -0.885 RESID 476 (E): CA 55.216 55.216 55.989 -0.773 RESID 476 (E): CB 36.288 36.288 33.583 2.705 RESID 476 (E): H 8.455 8.455 8.627 -0.172 RESID 477 (S): N 121.014 121.014 119.721 1.293 RESID 477 (S): HA 4.910 4.910 5.016 -0.106 RESID 477 (S): C 173.417 173.417 172.416 1.001 RESID 477 (S): CA 56.576 56.576 57.577 -1.001 RESID 477 (S): CB 63.836 63.836 65.853 -2.017 RESID 477 (S): H 8.867 8.867 8.520 0.347 RESID 478 (V): N 128.791 128.791 119.978 8.813 RESID 478 (V): HA 5.361 5.361 4.714 0.647 RESID 478 (V): C 172.729 172.729 175.354 -2.625 RESID 478 (V): CA 58.657 58.657 59.879 -1.222 RESID 478 (V): CB 35.971 35.971 35.687 0.284 RESID 478 (V): H 9.143 9.143 8.290 0.853 RESID 479 (A): N 129.671 129.671 127.736 1.935 RESID 479 (A): HA 4.373 4.373 4.459 -0.086 RESID 479 (A): C 176.732 176.732 177.182 -0.450 RESID 479 (A): CA 52.231 52.231 52.430 -0.199 RESID 479 (A): CB 20.053 20.053 19.791 0.262 RESID 479 (A): H 8.632 8.632 8.415 0.217 RESID 480 (E): N 120.434 120.434 119.138 1.296 RESID 480 (E): HA 4.028 4.028 4.061 -0.033 RESID 480 (E): C 177.151 177.151 176.755 0.396 RESID 480 (E): CA 58.179 58.179 57.365 0.814 RESID 480 (E): CB 29.797 29.797 29.220 0.577 RESID 480 (E): H 8.558 8.558 8.530 0.028 RESID 481 (G): N 110.914 110.914 111.972 -1.058 RESID 481 (G): C 174.073 174.073 173.774 0.299 RESID 481 (G): CA 44.681 44.681 44.137 0.544 RESID 481 (G): H 8.539 8.539 8.558 -0.019 RESID 482 (W): N 119.508 119.508 122.039 -2.531 RESID 482 (W): HA 5.290 5.290 5.013 0.277 RESID 482 (W): CA 53.659 53.659 54.328 -0.668 RESID 482 (W): CB 29.487 29.487 29.603 -0.116 RESID 482 (W): H 7.009 7.009 7.197 -0.188 RESID 483 (P): HA 4.426 4.426 4.576 -0.150 RESID 483 (P): C 175.722 175.722 175.676 0.046 RESID 483 (P): CA 63.259 63.259 62.597 0.662 RESID 483 (P): CB 33.238 33.238 32.499 0.739 RESID 484 (Q): N 121.488 121.488 122.593 -1.105 RESID 484 (Q): HA 4.936 4.936 4.365 0.571 RESID 484 (Q): C 176.405 176.405 175.300 1.105 RESID 484 (Q): CA 55.688 55.688 55.683 0.005 RESID 484 (Q): CB 29.565 29.565 30.176 -0.611 RESID 484 (Q): H 8.646 8.646 8.545 0.101 RESID 485 (A): N 133.617 133.617 126.120 7.497 RESID 485 (A): HA 4.340 4.340 4.598 -0.258 RESID 485 (A): C 176.317 176.317 176.407 -0.090 RESID 485 (A): CA 51.289 51.289 51.911 -0.622 RESID 485 (A): CB 20.581 20.581 19.826 0.755 RESID 485 (A): H 11.964 11.964 8.426 3.538 RESID 486 (R): N 119.720 119.720 119.647 0.073 RESID 486 (R): HA 3.300 3.300 4.045 -0.745 RESID 486 (R): C 175.502 175.502 175.570 -0.068 RESID 486 (R): CA 59.200 59.200 56.451 2.749 RESID 486 (R): CB 30.648 30.648 28.828 1.820 RESID 486 (R): H 8.235 8.235 8.199 0.036 RESID 487 (D): N 119.936 119.936 120.684 -0.748 RESID 487 (D): HA 4.141 4.141 4.128 0.013 RESID 487 (D): C 175.557 175.557 174.599 0.958 RESID 487 (D): CA 57.148 57.148 55.741 1.407 RESID 487 (D): CB 39.031 39.031 40.507 -1.476 RESID 487 (D): H 9.023 9.023 9.068 -0.045 RESID 488 (Q): N 119.954 119.954 117.876 2.078 RESID 488 (Q): HA 4.147 4.147 4.564 -0.417 RESID 488 (Q): C 174.993 174.993 174.675 0.318 RESID 488 (Q): CA 57.475 57.475 54.755 2.720 RESID 488 (Q): CB 28.866 28.866 31.235 -2.369 RESID 488 (Q): H 8.200 8.200 7.668 0.532 RESID 489 (V): N 124.202 124.202 118.830 5.372 RESID 489 (V): HA 4.593 4.593 4.541 0.052 RESID 489 (V): C 177.060 177.060 174.659 2.401 RESID 489 (V): CA 61.871 61.871 60.218 1.653 RESID 489 (V): CB 32.575 32.575 32.909 -0.334 RESID 489 (V): H 8.379 8.379 8.397 -0.018 RESID 490 (I): N 128.772 128.772 126.615 2.157 RESID 490 (I): HA 4.433 4.433 4.160 0.273 RESID 490 (I): C 174.634 174.634 174.723 -0.089 RESID 490 (I): CA 60.464 60.464 60.603 -0.139 RESID 490 (I): CB 41.025 41.025 37.952 3.073 RESID 490 (I): H 8.952 8.952 8.352 0.600 RESID 491 (E): N 130.867 130.867 126.909 3.958 RESID 491 (E): HA 4.598 4.598 4.538 0.060 RESID 491 (E): C 174.015 174.015 174.861 -0.846 RESID 491 (E): CA 55.930 55.930 55.056 0.874 RESID 491 (E): CB 28.942 28.942 30.133 -1.191 RESID 491 (E): H 9.289 9.289 8.726 0.563 RESID 492 (D): N 130.401 130.401 124.175 6.226 RESID 492 (D): HA 5.210 5.210 5.014 0.196 RESID 492 (D): CA 50.160 50.160 51.192 -1.032 RESID 492 (D): CB 43.965 43.965 42.502 1.463 RESID 492 (D): H 9.437 9.437 8.343 1.094 RESID 493 (P): HA 4.359 4.359 4.348 0.011 RESID 493 (P): C 176.079 176.079 176.028 0.051 RESID 493 (P): CA 63.617 63.617 63.227 0.390 RESID 493 (P): CB 33.300 33.300 30.085 3.215 RESID 494 (C): N 117.251 117.251 118.078 -0.827 RESID 494 (C): HA 4.147 4.147 4.525 -0.378 RESID 494 (C): C 176.789 176.789 176.498 0.291 RESID 494 (C): CA 58.195 58.195 60.096 -1.901 RESID 494 (C): CB 33.343 33.343 28.973 4.370 RESID 494 (C): H 8.806 8.806 8.152 0.654 RESID 495 (F): N 118.785 118.785 120.711 -1.926 RESID 495 (F): HA 4.328 4.328 4.625 -0.297 RESID 495 (F): C 176.529 176.529 177.911 -1.382 RESID 495 (F): CA 63.265 63.265 59.871 3.394 RESID 495 (F): CB 37.239 37.239 37.728 -0.489 RESID 495 (F): H 6.799 6.799 8.320 -1.521 RESID 496 (R): N 118.755 118.755 119.327 -0.572 RESID 496 (R): HA 3.692 3.692 3.339 0.353 RESID 496 (R): C 178.119 178.119 176.460 1.659 RESID 496 (R): CA 58.495 58.495 58.011 0.484 RESID 496 (R): CB 29.942 29.942 28.370 1.572 RESID 496 (R): H 9.000 9.000 6.099 2.901 RESID 497 (E): N 115.895 115.895 118.454 -2.559 RESID 497 (E): HA 3.858 3.858 4.153 -0.295 RESID 497 (E): C 177.981 177.981 177.075 0.906 RESID 497 (E): CA 58.920 58.920 57.840 1.080 RESID 497 (E): CB 29.841 29.841 29.938 -0.097 RESID 497 (E): H 7.849 7.849 7.880 -0.031 RESID 498 (H): N 111.119 111.119 116.049 -4.930 RESID 498 (H): HA 4.710 4.710 4.647 0.063 RESID 498 (H): CA 55.904 55.904 57.755 -1.851 RESID 498 (H): CB 30.890 30.890 30.509 0.381 RESID 498 (H): H 7.717 7.717 7.234 0.483 RESID 499 (W): HA 5.476 5.476 4.698 0.778 RESID 499 (W): C 176.398 176.398 177.474 -1.076 RESID 499 (W): CA 58.111 58.111 60.062 -1.952 RESID 499 (W): CB 34.294 34.294 28.863 5.431 RESID 500 (V): N 121.907 121.907 122.036 -0.129 RESID 500 (V): HA 3.421 3.421 3.405 0.016 RESID 500 (V): C 177.163 177.163 177.142 0.021 RESID 500 (V): CA 68.043 68.043 67.089 0.954 RESID 500 (V): CB 31.127 31.127 31.905 -0.778 RESID 500 (V): H 8.071 8.071 7.630 0.441 RESID 501 (E): N 117.634 117.634 120.001 -2.367 RESID 501 (E): HA 4.130 4.130 3.893 0.237 RESID 501 (E): C 178.314 178.314 178.380 -0.066 RESID 501 (E): CA 58.781 58.781 59.536 -0.755 RESID 501 (E): CB 28.631 28.631 29.339 -0.708 RESID 501 (E): H 8.188 8.188 8.619 -0.431 RESID 502 (A): N 120.830 120.830 121.006 -0.176 RESID 502 (A): HA 4.106 4.106 4.093 0.013 RESID 502 (A): C 181.963 181.963 180.248 1.715 RESID 502 (A): CA 54.953 54.953 55.001 -0.048 RESID 502 (A): CB 18.558 18.558 18.115 0.443 RESID 502 (A): H 7.996 7.996 8.159 -0.163 RESID 503 (Y): N 118.238 118.238 119.233 -0.995 RESID 503 (Y): HA 4.362 4.362 4.388 -0.026 RESID 503 (Y): C 178.723 178.723 179.081 -0.358 RESID 503 (Y): CA 64.148 64.148 60.070 4.078 RESID 503 (Y): CB 39.126 39.126 37.988 1.138 RESID 503 (Y): H 8.665 8.665 8.017 0.648 RESID 504 (R): N 121.723 121.723 116.497 5.226 RESID 504 (R): HA 3.905 3.905 4.067 -0.162 RESID 504 (R): C 177.714 177.714 177.672 0.042 RESID 504 (R): CA 59.679 59.679 58.693 0.986 RESID 504 (R): CB 30.495 30.495 29.335 1.160 RESID 504 (R): H 8.824 8.824 7.835 0.989 RESID 505 (Q): N 113.473 113.473 115.656 -2.183 RESID 505 (Q): HA 4.332 4.332 4.358 -0.026 RESID 505 (Q): C 176.403 176.403 176.776 -0.373 RESID 505 (Q): CA 55.387 55.387 55.324 0.063 RESID 505 (Q): CB 28.792 28.792 28.881 -0.089 RESID 505 (Q): H 7.613 7.613 7.586 0.027 RESID 506 (G): N 106.968 106.968 107.420 -0.452 RESID 506 (G): C 174.133 174.133 174.044 0.089 RESID 506 (G): CA 45.874 45.874 44.898 0.976 RESID 506 (G): H 7.867 7.867 8.315 -0.448 RESID 507 (R): N 123.761 123.761 120.114 3.647 RESID 507 (R): HA 3.717 3.717 4.519 -0.802 RESID 507 (R): C 171.000 171.000 176.121 -5.121 RESID 507 (R): CA 58.285 58.285 55.474 2.811 RESID 507 (R): CB 29.901 29.901 31.699 -1.798 RESID 507 (R): H 7.858 7.858 7.753 0.105 RESID 508 (I): N 119.641 119.641 114.840 4.801 RESID 508 (I): HA 4.859 4.859 4.606 0.253 RESID 508 (I): C 176.521 176.521 174.843 1.678 RESID 508 (I): CA 59.199 59.199 59.211 -0.012 RESID 508 (I): CB 42.573 42.573 41.804 0.769 RESID 508 (I): H 7.180 7.180 7.997 -0.817 RESID 509 (Q): N 125.871 125.871 122.651 3.220 RESID 509 (Q): HA 4.918 4.918 4.575 0.343 RESID 509 (Q): C 173.750 173.750 173.806 -0.056 RESID 509 (Q): CA 54.255 54.255 54.574 -0.319 RESID 509 (Q): CB 32.267 32.267 31.991 0.275 RESID 509 (Q): H 8.536 8.536 8.278 0.258 RESID 510 (A): N 133.952 133.952 130.331 3.621 RESID 510 (A): HA 4.946 4.946 5.784 -0.838 RESID 510 (A): C 175.742 175.742 176.852 -1.110 RESID 510 (A): CA 51.009 51.009 50.789 0.220 RESID 510 (A): CB 21.245 21.245 21.397 -0.152 RESID 510 (A): H 8.865 8.865 8.495 0.370 RESID 511 (T): N 121.442 121.442 121.626 -0.184 RESID 511 (T): HA 4.652 4.652 4.805 -0.153 RESID 511 (T): C 174.487 174.487 174.458 0.029 RESID 511 (T): CA 62.152 62.152 61.828 0.324 RESID 511 (T): CB 69.678 69.678 70.592 -0.914 RESID 511 (T): H 9.368 9.368 8.979 0.389 RESID 512 (T): N 126.491 126.491 119.601 6.890 RESID 512 (T): HA 4.706 4.706 3.890 0.816 RESID 512 (T): C 173.054 173.054 174.251 -1.197 RESID 512 (T): CA 63.609 63.609 66.018 -2.409 RESID 512 (T): CB 69.408 69.408 69.139 0.269 RESID 512 (T): H 8.829 8.829 8.235 0.594 RESID 513 (D): N 113.706 113.706 119.119 -5.413 RESID 513 (D): HA 5.022 5.022 4.952 0.070 RESID 513 (D): C 179.097 179.097 176.651 2.446 RESID 513 (D): CA 52.164 52.164 51.918 0.246 RESID 513 (D): CB 42.331 42.331 40.841 1.490 RESID 513 (D): H 7.272 7.272 7.911 -0.639 RESID 514 (I): N 123.327 123.327 121.497 1.830 RESID 514 (I): HA 3.636 3.636 3.996 -0.360 RESID 514 (I): C 175.769 175.769 175.747 0.022 RESID 514 (I): CA 63.545 63.545 63.609 -0.064 RESID 514 (I): CB 38.180 38.180 37.390 0.790 RESID 514 (I): H 8.916 8.916 8.515 0.401 RESID 515 (F): N 117.344 117.344 119.834 -2.490 RESID 515 (F): HA 4.517 4.517 4.549 -0.032 RESID 515 (F): C 176.514 176.514 176.449 0.065 RESID 515 (F): CA 58.401 58.401 59.539 -1.138 RESID 515 (F): CB 37.600 37.600 38.799 -1.199 RESID 515 (F): H 8.154 8.154 8.043 0.111 RESID 516 (K): N 120.351 120.351 117.742 2.609 RESID 516 (K): HA 4.715 4.715 4.461 0.254 RESID 516 (K): C 175.486 175.486 175.875 -0.389 RESID 516 (K): CA 54.831 54.831 56.137 -1.306 RESID 516 (K): CB 33.581 33.581 34.370 -0.789 RESID 516 (K): H 7.634 7.634 8.246 -0.612 RESID 517 (A): N 122.264 122.264 122.507 -0.243 RESID 517 (A): HA 4.561 4.561 4.538 0.023 RESID 517 (A): C 176.799 176.799 176.670 0.129 RESID 517 (A): CA 51.980 51.980 51.997 -0.017 RESID 517 (A): CB 20.779 20.779 19.819 0.960 RESID 517 (A): H 7.552 7.552 7.171 0.381 RESID 518 (G): N 110.102 110.102 112.198 -2.096 RESID 518 (G): C 175.260 175.260 175.045 0.215 RESID 518 (G): CA 46.252 46.252 44.587 1.665 RESID 518 (G): H 8.499 8.499 8.539 -0.040 RESID 519 (L): N 120.980 120.980 121.226 -0.246 RESID 519 (L): HA 4.285 4.285 4.176 0.109 RESID 519 (L): C 176.687 176.687 177.396 -0.709 RESID 519 (L): CA 54.291 54.291 54.673 -0.382 RESID 519 (L): CB 42.942 42.942 39.408 3.534 RESID 519 (L): H 8.418 8.418 8.390 0.028 RESID 520 (T): N 107.429 107.429 113.146 -5.717 RESID 520 (T): HA 4.420 4.420 4.229 0.191 RESID 520 (T): CA 60.231 60.231 61.763 -1.532 RESID 520 (T): CB 71.205 71.205 70.948 0.258 RESID 520 (T): H 6.149 6.149 8.136 -1.987 RESID 521 (E): N 118.700 118.700 120.124 -1.424 RESID 521 (E): HA 4.173 4.173 4.348 -0.175 RESID 521 (E): C 176.567 176.567 177.958 -1.391 RESID 521 (E): CA 57.220 57.220 58.331 -1.111 RESID 521 (E): CB 30.353 30.353 30.013 0.340 RESID 521 (E): H 7.290 7.290 8.437 -1.147 RESID 522 (C): N 121.185 121.185 119.375 1.810 RESID 522 (C): HA 4.139 4.139 4.329 -0.190 RESID 522 (C): C 177.769 177.769 177.103 0.666 RESID 522 (C): CA 61.379 61.379 61.540 -0.161 RESID 522 (C): CB 32.851 32.851 26.085 6.766 RESID 522 (C): H 8.218 8.218 8.539 -0.321 RESID 523 (H): N 117.000 117.000 118.694 -1.694 RESID 523 (H): HA 3.796 3.796 4.324 -0.528 RESID 523 (H): C 177.832 177.832 177.090 0.742 RESID 523 (H): CA 59.058 59.058 59.388 -0.330 RESID 523 (H): CB 28.841 28.841 29.415 -0.574 RESID 523 (H): H 7.333 7.333 8.293 -0.960 RESID 524 (L): N 117.403 117.403 118.426 -1.023 RESID 524 (L): HA 3.792 3.792 3.621 0.171 RESID 524 (L): C 180.184 180.184 178.698 1.486 RESID 524 (L): CA 58.223 58.223 58.107 0.116 RESID 524 (L): CB 41.482 41.482 41.284 0.198 RESID 524 (L): H 8.582 8.582 8.315 0.267 RESID 525 (N): N 118.149 118.149 115.439 2.710 RESID 525 (N): HA 4.534 4.534 4.549 -0.015 RESID 525 (N): C 177.023 177.023 176.475 0.548 RESID 525 (N): CA 55.784 55.784 55.336 0.449 RESID 525 (N): CB 38.017 38.017 38.020 -0.003 RESID 525 (N): H 9.226 9.226 7.953 1.273 RESID 526 (Q): N 115.619 115.619 118.795 -3.176 RESID 526 (Q): HA 4.358 4.358 4.232 0.126 RESID 526 (Q): C 175.801 175.801 176.852 -1.051 RESID 526 (Q): CA 57.008 57.008 57.945 -0.937 RESID 526 (Q): CB 28.586 28.586 29.476 -0.890 RESID 526 (Q): H 7.290 7.290 7.933 -0.643 RESID 527 (L): N 115.651 115.651 119.140 -3.489 RESID 527 (L): HA 4.130 4.130 4.223 -0.093 RESID 527 (L): C 178.587 178.587 178.397 0.190 RESID 527 (L): CA 55.568 55.568 56.229 -0.661 RESID 527 (L): CB 42.148 42.148 42.047 0.101 RESID 527 (L): H 6.944 6.944 7.892 -0.948 RESID 528 (R): N 121.110 121.110 120.593 0.517 RESID 528 (R): HA 4.310 4.310 4.004 0.306 RESID 528 (R): CA 61.278 61.278 61.033 0.245 RESID 528 (R): CB 28.800 28.800 27.559 1.240 RESID 528 (R): H 8.246 8.246 8.394 -0.148 RESID 529 (P): HA 4.432 4.432 4.293 0.139 RESID 529 (P): C 177.119 177.119 177.007 0.112 RESID 529 (P): CA 65.500 65.500 65.347 0.153 RESID 529 (P): CB 31.079 31.079 31.185 -0.106 RESID 530 (L): N 113.140 113.140 115.924 -2.784 RESID 530 (L): HA 4.186 4.186 4.459 -0.273 RESID 530 (L): C 176.839 176.839 176.505 0.334 RESID 530 (L): CA 54.360 54.360 54.337 0.023 RESID 530 (L): CB 42.962 42.962 42.256 0.706 RESID 530 (L): H 6.908 6.908 7.578 -0.670 RESID 531 (K): N 114.250 114.250 117.593 -3.343 RESID 531 (K): HA 3.881 3.881 3.884 -0.003 RESID 531 (K): C 173.063 173.063 175.364 -2.301 RESID 531 (K): CA 57.573 57.573 56.954 0.619 RESID 531 (K): CB 28.802 28.802 30.701 -1.899 RESID 531 (K): H 8.120 8.120 7.638 0.482 RESID 532 (V): N 115.759 115.759 118.528 -2.769 RESID 532 (V): HA 3.000 3.000 3.815 -0.815 RESID 532 (V): C 174.337 174.337 176.270 -1.933 RESID 532 (V): CA 64.525 64.525 63.503 1.022 RESID 532 (V): CB 32.785 32.785 31.558 1.227 RESID 532 (V): H 6.477 6.477 7.314 -0.837 RESID 533 (R): N 123.594 123.594 128.466 -4.872 RESID 533 (R): HA 4.457 4.457 4.677 -0.220 RESID 533 (R): C 173.662 173.662 174.583 -0.921 RESID 533 (R): CA 53.844 53.844 55.118 -1.274 RESID 533 (R): CB 31.242 31.242 30.509 0.733 RESID 533 (R): H 8.917 8.917 8.331 0.586 RESID 534 (A): N 123.107 123.107 122.580 0.527 RESID 534 (A): HA 4.663 4.663 5.064 -0.401 RESID 534 (A): C 176.608 176.608 174.890 1.718 RESID 534 (A): CA 51.456 51.456 51.923 -0.467 RESID 534 (A): CB 25.134 25.134 20.863 4.271 RESID 534 (A): H 8.338 8.338 7.886 0.452 RESID 535 (N): N 117.841 117.841 117.308 0.533 RESID 535 (N): HA 6.000 6.000 4.887 1.113 RESID 535 (N): C 170.841 170.841 173.105 -2.264 RESID 535 (N): CA 52.258 52.258 53.742 -1.484 RESID 535 (N): CB 42.060 42.060 40.331 1.729 RESID 535 (N): H 9.052 9.052 8.739 0.313 RESID 536 (L): N 123.199 123.199 127.965 -4.766 RESID 536 (L): HA 4.667 4.667 4.607 0.060 RESID 536 (L): C 173.345 173.345 173.580 -0.235 RESID 536 (L): CA 54.258 54.258 53.431 0.827 RESID 536 (L): CB 43.282 43.282 44.834 -1.552 RESID 536 (L): H 8.163 8.163 7.599 0.564 RESID 537 (V): N 128.390 128.390 123.694 4.696 RESID 537 (V): HA 4.428 4.428 4.734 -0.306 RESID 537 (V): C 174.411 174.411 173.007 1.404 RESID 537 (V): CA 62.112 62.112 59.657 2.455 RESID 537 (V): CB 34.747 34.747 33.663 1.084 RESID 537 (V): H 8.881 8.881 7.879 1.002 RESID 538 (V): N 118.758 118.758 126.125 -7.367 RESID 538 (V): HA 5.360 5.360 4.564 0.796 RESID 538 (V): CA 56.783 56.783 57.422 -0.639 RESID 538 (V): CB 33.069 33.069 35.090 -2.021 RESID 538 (V): H 8.456 8.456 8.180 0.276 RESID 539 (P): HA 4.832 4.832 4.678 0.154 RESID 539 (P): C 175.835 175.835 175.837 -0.002 RESID 539 (P): CA 62.909 62.909 62.906 0.003 RESID 539 (P): CB 34.483 34.483 32.059 2.424 RESID 540 (M): N 116.774 116.774 124.444 -7.670 RESID 540 (M): HA 4.372 4.372 4.864 -0.492 RESID 540 (M): C 173.982 173.982 174.634 -0.652 RESID 540 (M): CA 55.763 55.763 53.813 1.950 RESID 540 (M): CB 35.394 35.394 33.531 1.863 RESID 540 (M): H 8.212 8.212 8.311 -0.099 RESID 541 (V): N 127.382 127.382 124.517 2.865 RESID 541 (V): HA 4.851 4.851 4.997 -0.146 RESID 541 (V): C 174.789 174.789 175.193 -0.404 RESID 541 (V): CA 61.847 61.847 60.532 1.315 RESID 541 (V): CB 33.092 33.092 33.139 -0.047 RESID 541 (V): H 8.342 8.342 8.728 -0.386 RESID 542 (I): N 126.100 126.100 126.848 -0.748 RESID 542 (I): HA 4.225 4.225 4.342 -0.117 RESID 542 (I): C 176.127 176.127 175.560 0.567 RESID 542 (I): CA 60.535 60.535 59.822 0.713 RESID 542 (I): CB 41.569 41.569 41.594 -0.025 RESID 542 (I): H 8.687 8.687 9.114 -0.427 RESID 543 (D): N 132.060 132.060 127.650 4.410 RESID 543 (D): HA 4.203 4.203 4.318 -0.115 RESID 543 (D): C 175.231 175.231 175.415 -0.184 RESID 543 (D): CA 55.725 55.725 55.719 0.006 RESID 543 (D): CB 39.705 39.705 39.989 -0.284 RESID 543 (D): H 10.386 10.386 8.970 1.416 RESID 544 (D): N 111.355 111.355 113.695 -2.340 RESID 544 (D): HA 4.109 4.109 4.248 -0.139 RESID 544 (D): C 174.479 174.479 174.333 0.146 RESID 544 (D): CA 55.744 55.744 55.685 0.059 RESID 544 (D): CB 41.048 41.048 40.543 0.505 RESID 544 (D): H 8.812 8.812 8.732 0.080 RESID 545 (Q): N 117.226 117.226 116.284 0.942 RESID 545 (Q): HA 4.582 4.582 4.590 -0.008 RESID 545 (Q): C 174.762 174.762 174.512 0.250 RESID 545 (Q): CA 53.703 53.703 54.096 -0.393 RESID 545 (Q): CB 31.687 31.687 32.537 -0.850 RESID 545 (Q): H 7.884 7.884 8.336 -0.452 RESID 546 (L): N 123.783 123.783 127.044 -3.261 RESID 546 (L): HA 4.590 4.590 4.450 0.140 RESID 546 (L): C 174.041 174.041 176.301 -2.260 RESID 546 (L): CA 55.029 55.029 55.185 -0.156 RESID 546 (L): CB 42.361 42.361 41.345 1.016 RESID 546 (L): H 9.175 9.175 8.810 0.365 RESID 547 (F): N 132.161 132.161 125.679 6.482 RESID 547 (F): HA 4.564 4.564 4.720 -0.156 RESID 547 (F): C 176.063 176.063 174.458 1.605 RESID 547 (F): CA 59.445 59.445 58.479 0.966 RESID 547 (F): CB 41.069 41.069 40.935 0.134 RESID 547 (F): H 8.925 8.925 7.927 0.998 RESID 548 (G): N 103.713 103.713 104.163 -0.450 RESID 548 (G): C 169.176 169.176 171.028 -1.852 RESID 548 (G): CA 45.906 45.906 44.273 1.633 RESID 548 (G): H 8.025 8.025 7.305 0.720 RESID 549 (L): N 117.457 117.457 119.099 -1.642 RESID 549 (L): HA 4.872 4.872 4.799 0.073 RESID 549 (L): C 174.008 174.008 173.590 0.418 RESID 549 (L): CA 52.697 52.697 54.759 -2.062 RESID 549 (L): CB 44.641 44.641 46.641 -2.000 RESID 549 (L): H 8.738 8.738 7.404 1.334 RESID 550 (L): N 127.533 127.533 127.375 0.158 RESID 550 (L): HA 4.920 4.920 4.670 0.250 RESID 550 (L): C 175.162 175.162 174.421 0.741 RESID 550 (L): CA 53.922 53.922 53.677 0.245 RESID 550 (L): CB 42.857 42.857 44.117 -1.260 RESID 550 (L): H 9.078 9.078 7.796 1.282 RESID 551 (I): N 123.427 123.427 126.590 -3.163 RESID 551 (I): HA 5.332 5.332 5.050 0.282 RESID 551 (I): C 174.056 174.056 173.832 0.224 RESID 551 (I): CA 59.702 59.702 58.942 0.760 RESID 551 (I): CB 41.568 41.568 41.306 0.262 RESID 551 (I): H 8.382 8.382 7.848 0.534 RESID 552 (A): N 129.153 129.153 127.981 1.172 RESID 552 (A): HA 5.130 5.130 4.383 0.747 RESID 552 (A): C 176.892 176.892 174.838 2.054 RESID 552 (A): CA 49.481 49.481 50.041 -0.561 RESID 552 (A): CB 22.936 22.936 21.236 1.700 RESID 552 (A): H 9.245 9.245 7.756 1.489 RESID 553 (H): N 117.481 117.481 120.400 -2.919 RESID 553 (H): HA 5.879 5.879 4.747 1.132 RESID 553 (H): C 175.709 175.709 173.999 1.710 RESID 553 (H): CA 52.575 52.575 54.801 -2.227 RESID 553 (H): CB 36.391 36.391 33.959 2.432 RESID 553 (H): H 9.584 9.584 8.557 1.027 RESID 554 (Q): N 125.534 125.534 123.193 2.341 RESID 554 (Q): HA 4.604 4.604 4.442 0.162 RESID 554 (Q): C 174.647 174.647 175.241 -0.594 RESID 554 (Q): CA 55.753 55.753 55.393 0.360 RESID 554 (Q): CB 30.350 30.350 29.158 1.192 RESID 554 (Q): H 9.240 9.240 8.912 0.328 RESID 555 (A): N 135.281 135.281 128.544 6.737 RESID 555 (A): HA 4.543 4.543 4.117 0.426 RESID 555 (A): C 177.707 177.707 176.660 1.047 RESID 555 (A): CA 53.062 53.062 52.798 0.264 RESID 555 (A): CB 19.238 19.238 17.759 1.479 RESID 555 (A): H 11.446 11.446 8.481 2.965 RESID 556 (S): N 110.784 110.784 112.505 -1.721 RESID 556 (S): HA 4.190 4.190 4.669 -0.479 RESID 556 (S): C 174.538 174.538 174.803 -0.265 RESID 556 (S): CA 60.691 60.691 58.603 2.088 RESID 556 (S): CB 63.729 63.729 65.138 -1.409 RESID 556 (S): H 8.106 8.106 7.756 0.350 RESID 557 (E): N 118.812 118.812 121.018 -2.206 RESID 557 (E): CA 53.779 53.779 53.252 0.527 RESID 557 (E): CB 30.585 30.585 31.079 -0.494 RESID 557 (E): H 7.380 7.380 7.538 -0.158 RESID 558 (P): HA 4.290 4.290 4.557 -0.267 RESID 558 (P): C 175.238 175.238 176.382 -1.144 RESID 558 (P): CA 62.733 62.733 63.194 -0.461 RESID 558 (P): CB 32.892 32.892 32.245 0.647 RESID 559 (R): N 121.705 121.705 119.853 1.852 RESID 559 (R): HA 3.949 3.949 4.568 -0.619 RESID 559 (R): C 171.339 171.339 173.978 -2.639 RESID 559 (R): CA 55.522 55.522 55.014 0.507 RESID 559 (R): CB 33.266 33.266 33.620 -0.354 RESID 559 (R): H 8.106 8.106 8.420 -0.314 RESID 560 (Q): N 125.611 125.611 123.935 1.676 RESID 560 (Q): HA 4.386 4.386 3.891 0.495 RESID 560 (Q): C 175.691 175.691 174.521 1.170 RESID 560 (Q): CA 53.655 53.655 54.116 -0.461 RESID 560 (Q): CB 27.650 27.650 28.427 -0.777 RESID 560 (Q): H 8.295 8.295 8.402 -0.107 RESID 561 (W): N 132.619 132.619 125.238 7.381 RESID 561 (W): HA 4.449 4.449 4.791 -0.342 RESID 561 (W): C 176.089 176.089 175.902 0.187 RESID 561 (W): CA 56.370 56.370 55.867 0.503 RESID 561 (W): CB 28.641 28.641 29.533 -0.892 RESID 561 (W): H 7.899 7.899 6.952 0.947 RESID 562 (Q): N 124.398 124.398 123.782 0.616 RESID 562 (Q): HA 4.465 4.465 4.270 0.195 RESID 562 (Q): C 177.060 177.060 177.057 0.003 RESID 562 (Q): CA 54.712 54.712 55.611 -0.899 RESID 562 (Q): CB 30.536 30.536 29.674 0.862 RESID 562 (Q): H 9.714 9.714 8.602 1.112 RESID 563 (E): N 124.299 124.299 120.884 3.415 RESID 563 (E): HA 3.913 3.913 4.072 -0.159 RESID 563 (E): C 178.669 178.669 178.940 -0.271 RESID 563 (E): CA 61.261 61.261 59.563 1.698 RESID 563 (E): CB 29.246 29.246 29.466 -0.220 RESID 563 (E): H 9.197 9.197 8.983 0.214 RESID 564 (I): N 115.325 115.325 119.008 -3.683 RESID 564 (I): HA 4.217 4.217 3.770 0.447 RESID 564 (I): C 177.495 177.495 177.977 -0.482 RESID 564 (I): CA 63.396 63.396 64.588 -1.192 RESID 564 (I): CB 37.815 37.815 37.404 0.411 RESID 564 (I): H 8.482 8.482 8.214 0.268 RESID 565 (E): N 121.151 121.151 119.610 1.541 RESID 565 (E): HA 4.014 4.014 4.068 -0.054 RESID 565 (E): C 178.136 178.136 179.424 -1.288 RESID 565 (E): CA 58.734 58.734 59.286 -0.552 RESID 565 (E): CB 29.617 29.617 29.077 0.540 RESID 565 (E): H 6.700 6.700 7.714 -1.014 RESID 566 (I): N 119.835 119.835 120.478 -0.643 RESID 566 (I): HA 3.450 3.450 4.046 -0.596 RESID 566 (I): C 178.664 178.664 178.271 0.393 RESID 566 (I): CA 66.463 66.463 63.335 3.128 RESID 566 (I): CB 38.360 38.360 36.516 1.844 RESID 566 (I): H 8.122 8.122 7.621 0.501 RESID 567 (D): N 120.402 120.402 120.696 -0.294 RESID 567 (D): HA 4.372 4.372 4.288 0.084 RESID 567 (D): C 179.395 179.395 178.629 0.766 RESID 567 (D): CA 57.846 57.846 57.676 0.170 RESID 567 (D): CB 40.610 40.610 40.503 0.107 RESID 567 (D): H 8.503 8.503 7.954 0.549 RESID 568 (Q): N 118.044 118.044 118.525 -0.481 RESID 568 (Q): HA 4.147 4.147 3.969 0.178 RESID 568 (Q): C 179.163 179.163 178.648 0.515 RESID 568 (Q): CA 59.243 59.243 58.755 0.488 RESID 568 (Q): CB 29.668 29.668 28.605 1.063 RESID 568 (Q): H 8.273 8.273 7.700 0.573 RESID 569 (F): N 124.363 124.363 120.120 4.243 RESID 569 (F): HA 4.303 4.303 4.123 0.180 RESID 569 (F): C 177.052 177.052 177.924 -0.872 RESID 569 (F): CA 61.230 61.230 61.613 -0.383 RESID 569 (F): CB 40.614 40.614 38.601 2.013 RESID 569 (F): H 8.962 8.962 7.982 0.980 RESID 570 (S): N 113.474 113.474 116.071 -2.597 RESID 570 (S): HA 4.353 4.353 4.109 0.244 RESID 570 (S): C 177.332 177.332 176.965 0.367 RESID 570 (S): CA 61.727 61.727 62.930 -1.203 RESID 570 (S): CB 62.752 62.752 62.861 -0.109 RESID 570 (S): H 8.880 8.880 8.516 0.364 RESID 571 (E): N 122.935 122.935 122.417 0.518 RESID 571 (E): HA 4.151 4.151 4.095 0.056 RESID 571 (E): C 178.900 178.900 179.426 -0.526 RESID 571 (E): CA 59.404 59.404 59.089 0.315 RESID 571 (E): CB 29.340 29.340 29.690 -0.350 RESID 571 (E): H 8.251 8.251 7.807 0.444 RESID 572 (L): N 123.239 123.239 120.788 2.451 RESID 572 (L): HA 4.040 4.040 3.987 0.053 RESID 572 (L): C 178.222 178.222 178.556 -0.334 RESID 572 (L): CA 58.316 58.316 57.986 0.330 RESID 572 (L): CB 41.446 41.446 41.717 -0.271 RESID 572 (L): H 7.811 7.811 8.406 -0.596 RESID 573 (A): N 120.107 120.107 119.730 0.377 RESID 573 (A): HA 3.704 3.704 4.047 -0.343 RESID 573 (A): C 180.552 180.552 179.607 0.945 RESID 573 (A): CA 55.596 55.596 55.312 0.284 RESID 573 (A): CB 19.404 19.404 18.383 1.022 RESID 573 (A): H 7.636 7.636 8.639 -1.003 RESID 574 (S): N 116.333 116.333 114.308 2.025 RESID 574 (S): HA 4.415 4.415 4.154 0.261 RESID 574 (S): C 177.418 177.418 176.670 0.748 RESID 574 (S): CA 61.750 61.750 61.407 0.343 RESID 574 (S): CB 62.688 62.688 62.768 -0.080 RESID 574 (S): H 8.675 8.675 8.591 0.084 RESID 575 (T): N 120.659 120.659 117.384 3.275 RESID 575 (T): HA 4.001 4.001 3.944 0.057 RESID 575 (T): C 177.033 177.033 176.627 0.406 RESID 575 (T): CA 66.835 66.835 66.329 0.506 RESID 575 (T): CB 68.384 68.384 68.367 0.017 RESID 575 (T): H 8.870 8.870 7.694 1.176 RESID 576 (G): N 108.168 108.168 107.994 0.174 RESID 576 (G): C 174.221 174.221 175.548 -1.327 RESID 576 (G): CA 47.808 47.808 46.887 0.921 RESID 576 (G): H 8.687 8.687 7.714 0.973 RESID 577 (S): N 118.111 118.111 118.741 -0.630 RESID 577 (S): HA 3.889 3.889 3.692 0.197 RESID 577 (S): C 174.830 174.830 176.586 -1.756 RESID 577 (S): CA 63.606 63.606 61.311 2.295 RESID 577 (S): CB 62.564 62.564 62.690 -0.126 RESID 577 (S): H 8.314 8.314 7.500 0.814 RESID 578 (L): N 122.532 122.532 121.592 0.940 RESID 578 (L): HA 3.785 3.785 4.184 -0.399 RESID 578 (L): C 179.351 179.351 179.159 0.192 RESID 578 (L): CA 58.109 58.109 57.308 0.801 RESID 578 (L): CB 41.837 41.837 41.127 0.710 RESID 578 (L): H 7.841 7.841 7.709 0.132 RESID 579 (V): N 122.455 122.455 118.381 4.074 RESID 579 (V): CA 59.949 59.949 65.960 -6.011 RESID 579 (V): CB 31.167 31.167 31.261 -0.094 RESID 579 (V): H 8.789 8.789 7.338 1.451 RESID 582 (R): HA 3.694 3.694 3.961 -0.267 RESID 582 (R): C 170.822 170.822 179.244 -8.422 RESID 582 (R): CA 58.211 58.211 58.243 -0.032 RESID 582 (R): CB 30.031 30.031 30.052 -0.021 RESID 583 (L): N 118.579 118.579 121.108 -2.529 RESID 583 (L): CA 58.995 58.995 57.072 1.923 RESID 583 (L): CB 42.668 42.668 41.767 0.901 RESID 583 (L): H 7.100 7.100 7.269 -0.169 RESID 585 (F): C 176.850 176.850 176.573 0.277 RESID 585 (F): CA 54.882 54.882 56.847 -1.965 RESID 585 (F): CB 41.019 41.019 39.541 1.478 RESID 586 (L): N 122.944 122.944 126.004 -3.060 RESID 586 (L): CA 55.891 55.891 57.702 -1.811 RESID 586 (L): CB 42.021 42.021 41.296 0.725 RESID 586 (L): H 8.147 8.147 8.960 -0.813 RESID 587 (E): HA 4.213 4.213 3.962 0.251 RESID 587 (E): C 176.917 176.917 179.186 -2.269 RESID 587 (E): CA 57.437 57.437 59.587 -2.150 RESID 587 (E): CB 30.047 30.047 28.964 1.083 RESID 588 (Q): N 120.604 120.604 118.876 1.728 RESID 588 (Q): CA 57.300 57.300 58.690 -1.390 RESID 588 (Q): CB 30.196 30.196 28.634 1.562 RESID 588 (Q): H 8.402 8.402 7.838 0.564 RESID 589 (T): HA 4.167 4.167 4.142 0.025 RESID 589 (T): C 174.851 174.851 175.216 -0.365 RESID 589 (T): CA 62.959 62.959 64.897 -1.938 RESID 589 (T): CB 69.693 69.693 69.141 0.552 RESID 590 (I): N 123.158 123.158 115.237 7.921 RESID 590 (I): CA 61.524 61.524 59.816 1.708 RESID 590 (I): CB 38.402 38.402 38.046 0.356 RESID 590 (I): H 8.028 8.028 7.673 0.355 RESID 591 (A): HA 4.180 4.180 4.139 0.041 RESID 591 (A): C 178.457 178.457 178.959 -0.502 RESID 591 (A): CA 53.569 53.569 54.277 -0.708 RESID 591 (A): CB 18.733 18.733 18.922 -0.189 RESID 592 (S): N 113.507 113.507 114.001 -0.494 RESID 592 (S): HA 4.290 4.290 4.211 0.079 RESID 592 (S): C 174.913 174.913 175.436 -0.523 RESID 592 (S): CA 58.992 58.992 59.837 -0.845 RESID 592 (S): CB 63.550 63.550 63.239 0.311 RESID 592 (S): H 7.946 7.946 8.431 -0.485 N HA C CA CB H RESID 431 (A): -5.425 0.047 -0.046 0.549 -0.174 0.180 RESID 432 (V): -1.999 0.005 0.533 -0.815 0.418 0.006 RESID 433 (Q): -2.008 ----- ----- 0.603 -1.990 0.240 RESID 435 (S): ----- -0.190 3.471 -0.222 0.328 ----- RESID 436 (E): -1.542 0.010 1.466 0.966 1.010 0.460 RESID 437 (L): -1.394 ----- ----- 0.208 1.301 0.293 RESID 440 (R): ----- -0.570 -1.780 0.944 0.337 ----- RESID 441 (Q): -0.635 -0.679 0.243 0.230 -0.798 -0.707 RESID 442 (A): -2.407 0.000 2.180 -0.136 0.625 0.089 RESID 443 (I): 4.873 -0.065 -0.120 1.553 0.185 0.428 RESID 444 (F): 0.065 0.119 0.208 -2.694 0.109 0.749 RESID 445 (E): -4.481 0.386 0.816 -1.239 -0.287 0.505 RESID 446 (T): 3.875 0.023 -1.006 0.581 0.278 0.290 RESID 447 (L): -0.394 -0.201 0.101 1.226 1.312 1.210 RESID 448 (V): -9.572 0.265 -0.300 -1.815 -1.149 -0.202 RESID 449 (A): 1.684 0.268 1.818 -0.351 0.136 -1.172 RESID 450 (K): -0.102 0.137 0.808 -1.134 -0.786 0.318 RESID 451 (G): 0.619 ----- -2.340 0.751 ----- 0.244 RESID 452 (R): 2.351 -0.223 0.263 1.742 0.412 0.446 RESID 453 (E): -0.709 -0.114 0.442 0.701 0.560 0.122 RESID 454 (L): 1.004 0.117 -0.441 0.484 0.807 -0.029 RESID 455 (L): -2.023 0.042 0.333 0.324 1.509 0.145 RESID 456 (A): 4.523 0.127 0.355 0.356 0.159 0.808 RESID 457 (C): -7.328 0.997 -2.098 -3.771 0.371 -1.163 RESID 458 (D): -4.666 0.177 -0.014 1.482 1.223 -1.134 RESID 459 (R): -0.935 0.585 1.237 0.315 1.736 0.571 RESID 460 (V): 1.866 0.790 1.852 0.567 -0.780 0.717 RESID 461 (I): -9.751 0.732 1.425 0.251 0.289 0.817 RESID 462 (V): -7.839 -0.297 -1.222 2.243 -0.687 -0.756 RESID 463 (Y): 9.045 -0.506 -0.499 0.077 -0.946 1.263 RESID 464 (A): 5.927 -0.338 0.860 1.127 1.401 0.155 RESID 465 (F): -1.821 0.137 1.102 -2.500 1.292 -1.004 RESID 466 (D): -2.694 -0.158 1.490 -1.175 -1.758 -0.296 RESID 467 (D): -3.994 -0.635 -0.018 -0.094 -0.609 -0.664 RESID 468 (N): -0.483 0.055 -0.736 -0.392 1.756 -0.201 RESID 469 (Y): -1.820 -0.930 1.247 2.709 -1.925 0.041 RESID 470 (V): 4.547 -0.213 ----- 2.646 -2.417 1.070 RESID 471 (G): ----- ----- -2.261 0.002 ----- ----- RESID 472 (T): 2.236 0.401 0.174 -0.747 -0.099 0.160 RESID 473 (V): -3.728 0.418 -0.887 -1.293 -0.505 -0.503 RESID 474 (V): -0.081 0.354 1.089 -0.728 0.299 -0.254 RESID 475 (A): -2.004 -0.176 -0.279 0.182 1.966 0.283 RESID 476 (E): 1.116 0.445 -0.885 -0.773 2.705 -0.172 RESID 477 (S): 1.293 -0.106 1.001 -1.001 -2.017 0.347 RESID 478 (V): 8.813 0.647 -2.625 -1.222 0.284 0.853 RESID 479 (A): 1.935 -0.086 -0.450 -0.199 0.262 0.217 RESID 480 (E): 1.296 -0.033 0.396 0.814 0.577 0.028 RESID 481 (G): -1.058 ----- 0.299 0.544 ----- -0.019 RESID 482 (W): -2.531 0.277 ----- -0.668 -0.116 -0.188 RESID 483 (P): ----- -0.150 0.046 0.662 0.739 ----- RESID 484 (Q): -1.105 0.571 1.105 0.005 -0.611 0.101 RESID 485 (A): 7.497 -0.258 -0.090 -0.622 0.755 3.538 RESID 486 (R): 0.073 -0.745 -0.068 2.749 1.820 0.036 RESID 487 (D): -0.748 0.013 0.958 1.407 -1.476 -0.045 RESID 488 (Q): 2.078 -0.417 0.318 2.720 -2.369 0.532 RESID 489 (V): 5.372 0.052 2.401 1.653 -0.334 -0.018 RESID 490 (I): 2.157 0.273 -0.089 -0.139 3.073 0.600 RESID 491 (E): 3.958 0.060 -0.846 0.874 -1.191 0.563 RESID 492 (D): 6.226 0.196 ----- -1.032 1.463 1.094 RESID 493 (P): ----- 0.011 0.051 0.390 3.215 ----- RESID 494 (C): -0.827 -0.378 0.291 -1.901 4.370 0.654 RESID 495 (F): -1.926 -0.297 -1.382 3.394 -0.489 -1.521 RESID 496 (R): -0.572 0.353 1.659 0.484 1.572 2.901 RESID 497 (E): -2.559 -0.295 0.906 1.080 -0.097 -0.031 RESID 498 (H): -4.930 0.063 ----- -1.851 0.381 0.483 RESID 499 (W): ----- 0.778 -1.076 -1.952 5.431 ----- RESID 500 (V): -0.129 0.016 0.021 0.954 -0.778 0.441 RESID 501 (E): -2.367 0.237 -0.066 -0.755 -0.708 -0.431 RESID 502 (A): -0.176 0.013 1.715 -0.048 0.443 -0.163 RESID 503 (Y): -0.995 -0.026 -0.358 4.078 1.138 0.648 RESID 504 (R): 5.226 -0.162 0.042 0.986 1.160 0.989 RESID 505 (Q): -2.183 -0.026 -0.373 0.063 -0.089 0.027 RESID 506 (G): -0.452 ----- 0.089 0.976 ----- -0.448 RESID 507 (R): 3.647 -0.802 -5.121 2.811 -1.798 0.105 RESID 508 (I): 4.801 0.253 1.678 -0.012 0.769 -0.817 RESID 509 (Q): 3.220 0.343 -0.056 -0.319 0.275 0.258 RESID 510 (A): 3.621 -0.838 -1.110 0.220 -0.152 0.370 RESID 511 (T): -0.184 -0.153 0.029 0.324 -0.914 0.389 RESID 512 (T): 6.890 0.816 -1.197 -2.409 0.269 0.594 RESID 513 (D): -5.413 0.070 2.446 0.246 1.490 -0.639 RESID 514 (I): 1.830 -0.360 0.022 -0.064 0.790 0.401 RESID 515 (F): -2.490 -0.032 0.065 -1.138 -1.199 0.111 RESID 516 (K): 2.609 0.254 -0.389 -1.306 -0.789 -0.612 RESID 517 (A): -0.243 0.023 0.129 -0.017 0.960 0.381 RESID 518 (G): -2.096 ----- 0.215 1.665 ----- -0.040 RESID 519 (L): -0.246 0.109 -0.709 -0.382 3.534 0.028 RESID 520 (T): -5.717 0.191 ----- -1.532 0.258 -1.987 RESID 521 (E): -1.424 -0.175 -1.391 -1.111 0.340 -1.147 RESID 522 (C): 1.810 -0.190 0.666 -0.161 6.766 -0.321 RESID 523 (H): -1.694 -0.528 0.742 -0.330 -0.574 -0.960 RESID 524 (L): -1.023 0.171 1.486 0.116 0.198 0.267 RESID 525 (N): 2.710 -0.015 0.548 0.449 -0.003 1.273 RESID 526 (Q): -3.176 0.126 -1.051 -0.937 -0.890 -0.643 RESID 527 (L): -3.489 -0.093 0.190 -0.661 0.101 -0.948 RESID 528 (R): 0.517 0.306 ----- 0.245 1.240 -0.148 RESID 529 (P): ----- 0.139 0.112 0.153 -0.106 ----- RESID 530 (L): -2.784 -0.273 0.334 0.023 0.706 -0.670 RESID 531 (K): -3.343 -0.003 -2.301 0.619 -1.899 0.482 RESID 532 (V): -2.769 -0.815 -1.933 1.022 1.227 -0.837 RESID 533 (R): -4.872 -0.220 -0.921 -1.274 0.733 0.586 RESID 534 (A): 0.527 -0.401 1.718 -0.467 4.271 0.452 RESID 535 (N): 0.533 1.113 -2.264 -1.484 1.729 0.313 RESID 536 (L): -4.766 0.060 -0.235 0.827 -1.552 0.564 RESID 537 (V): 4.696 -0.306 1.404 2.455 1.084 1.002 RESID 538 (V): -7.367 0.796 ----- -0.639 -2.021 0.276 RESID 539 (P): ----- 0.154 -0.002 0.003 2.424 ----- RESID 540 (M): -7.670 -0.492 -0.652 1.950 1.863 -0.099 RESID 541 (V): 2.865 -0.146 -0.404 1.315 -0.047 -0.386 RESID 542 (I): -0.748 -0.117 0.567 0.713 -0.025 -0.427 RESID 543 (D): 4.410 -0.115 -0.184 0.006 -0.284 1.416 RESID 544 (D): -2.340 -0.139 0.146 0.059 0.505 0.080 RESID 545 (Q): 0.942 -0.008 0.250 -0.393 -0.850 -0.452 RESID 546 (L): -3.261 0.140 -2.260 -0.156 1.016 0.365 RESID 547 (F): 6.482 -0.156 1.605 0.966 0.134 0.998 RESID 548 (G): -0.450 ----- -1.852 1.633 ----- 0.720 RESID 549 (L): -1.642 0.073 0.418 -2.062 -2.000 1.334 RESID 550 (L): 0.158 0.250 0.741 0.245 -1.260 1.282 RESID 551 (I): -3.163 0.282 0.224 0.760 0.262 0.534 RESID 552 (A): 1.172 0.747 2.054 -0.561 1.700 1.489 RESID 553 (H): -2.919 1.132 1.710 -2.227 2.432 1.027 RESID 554 (Q): 2.341 0.162 -0.594 0.360 1.192 0.328 RESID 555 (A): 6.737 0.426 1.047 0.264 1.479 2.965 RESID 556 (S): -1.721 -0.479 -0.265 2.088 -1.409 0.350 RESID 557 (E): -2.206 ----- ----- 0.527 -0.494 -0.158 RESID 558 (P): ----- -0.267 -1.144 -0.461 0.647 ----- RESID 559 (R): 1.852 -0.619 -2.639 0.507 -0.354 -0.314 RESID 560 (Q): 1.676 0.495 1.170 -0.461 -0.777 -0.107 RESID 561 (W): 7.381 -0.342 0.187 0.503 -0.892 0.947 RESID 562 (Q): 0.616 0.195 0.003 -0.899 0.862 1.112 RESID 563 (E): 3.415 -0.159 -0.271 1.698 -0.220 0.214 RESID 564 (I): -3.683 0.447 -0.482 -1.192 0.411 0.268 RESID 565 (E): 1.541 -0.054 -1.288 -0.552 0.540 -1.014 RESID 566 (I): -0.643 -0.596 0.393 3.128 1.844 0.501 RESID 567 (D): -0.294 0.084 0.766 0.170 0.107 0.549 RESID 568 (Q): -0.481 0.178 0.515 0.488 1.063 0.573 RESID 569 (F): 4.243 0.180 -0.872 -0.383 2.013 0.980 RESID 570 (S): -2.597 0.244 0.367 -1.203 -0.109 0.364 RESID 571 (E): 0.518 0.056 -0.526 0.315 -0.350 0.444 RESID 572 (L): 2.451 0.053 -0.334 0.330 -0.271 -0.596 RESID 573 (A): 0.377 -0.343 0.945 0.284 1.022 -1.003 RESID 574 (S): 2.025 0.261 0.748 0.343 -0.080 0.084 RESID 575 (T): 3.275 0.057 0.406 0.506 0.017 1.176 RESID 576 (G): 0.174 ----- -1.327 0.921 ----- 0.973 RESID 577 (S): -0.630 0.197 -1.756 2.295 -0.126 0.814 RESID 578 (L): 0.940 -0.399 0.192 0.801 0.710 0.132 RESID 579 (V): 4.074 ----- ----- -6.011 -0.094 1.451 RESID 582 (R): ----- -0.267 -8.422 -0.032 -0.021 ----- RESID 583 (L): -2.529 ----- ----- 1.923 0.901 -0.169 RESID 585 (F): ----- ----- 0.277 -1.965 1.478 ----- RESID 586 (L): -3.060 ----- ----- -1.811 0.725 -0.813 RESID 587 (E): ----- 0.251 -2.269 -2.150 1.083 ----- RESID 588 (Q): 1.728 ----- ----- -1.390 1.562 0.564 RESID 589 (T): ----- 0.025 -0.365 -1.938 0.552 ----- RESID 590 (I): 7.921 ----- ----- 1.708 0.356 0.355 RESID 591 (A): ----- 0.041 -0.502 -0.708 -0.189 ----- RESID 592 (S): -0.494 0.079 -0.523 -0.845 0.311 -0.485 DATA CS_STAT_INFO N RMS: 3.659 ppm Count: 143 Average Difference: -0.071 +/- 3.672 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 152 Average Difference: -0.021 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.391 ppm Count: 141 Average Difference: 0.061 +/- 1.394 ppm DATA CS_STAT_INFO CA RMS: 1.382 ppm Count: 157 Average Difference: -0.059 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 150 Average Difference: -0.416 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.808 ppm Count: 143 Average Difference: -0.219 +/- 0.781 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 430 (A): N 132.375 132.375 122.516 9.859 RESID 430 (A): CA 51.092 51.092 52.863 -1.771 RESID 430 (A): CB 21.474 21.474 18.385 3.089 RESID 430 (A): H 8.772 8.772 8.522 0.250 RESID 431 (A): N 117.710 117.710 121.091 -3.381 RESID 431 (A): HA 4.346 4.346 4.082 0.264 RESID 431 (A): C 177.537 177.537 178.147 -0.610 RESID 431 (A): CA 52.341 52.341 53.163 -0.822 RESID 431 (A): CB 19.209 19.209 18.898 0.311 RESID 431 (A): H 8.180 8.180 8.057 0.123 RESID 432 (V): N 120.378 120.378 115.632 4.746 RESID 432 (V): HA 4.045 4.045 3.994 0.051 RESID 432 (V): C 175.692 175.692 174.693 0.999 RESID 432 (V): CA 62.172 62.172 63.480 -1.308 RESID 432 (V): CB 33.029 33.029 32.226 0.803 RESID 432 (V): H 8.191 8.191 7.754 0.437 RESID 433 (Q): N 124.398 124.398 121.417 2.981 RESID 433 (Q): CA 54.855 54.855 53.986 0.869 RESID 433 (Q): CB 29.530 29.530 31.480 -1.950 RESID 433 (Q): H 8.525 8.525 8.220 0.305 RESID 435 (S): HA 4.074 4.074 4.230 -0.156 RESID 435 (S): C 178.865 178.865 175.409 3.456 RESID 435 (S): CA 60.402 60.402 60.087 0.315 RESID 435 (S): CB 62.858 62.858 62.768 0.090 RESID 436 (E): N 119.935 119.935 120.216 -0.281 RESID 436 (E): HA 4.309 4.309 4.342 -0.033 RESID 436 (E): C 176.654 176.654 175.792 0.862 RESID 436 (E): CA 56.095 56.095 56.188 -0.093 RESID 436 (E): CB 30.278 30.278 29.309 0.969 RESID 436 (E): H 7.847 7.847 7.775 0.072 RESID 437 (L): N 120.616 120.616 120.621 -0.005 RESID 437 (L): CA 55.492 55.492 54.097 1.395 RESID 437 (L): CB 43.512 43.512 43.043 0.469 RESID 437 (L): H 7.349 7.349 7.475 -0.126 RESID 440 (R): HA 3.274 3.274 3.916 -0.642 RESID 440 (R): C 175.983 175.983 177.965 -1.982 RESID 440 (R): CA 60.018 60.018 58.573 1.445 RESID 440 (R): CB 30.268 30.268 29.338 0.930 RESID 441 (Q): N 117.801 117.801 119.429 -1.628 RESID 441 (Q): HA 3.804 3.804 4.449 -0.645 RESID 441 (Q): C 178.030 178.030 177.590 0.440 RESID 441 (Q): CA 58.764 58.764 58.265 0.499 RESID 441 (Q): CB 27.434 27.434 28.345 -0.911 RESID 441 (Q): H 8.079 8.079 8.361 -0.282 RESID 442 (A): N 120.194 120.194 122.623 -2.429 RESID 442 (A): HA 4.123 4.123 4.118 0.005 RESID 442 (A): C 181.577 181.577 179.387 2.190 RESID 442 (A): CA 54.940 54.940 55.143 -0.203 RESID 442 (A): CB 18.705 18.705 18.305 0.400 RESID 442 (A): H 7.914 7.914 7.741 0.173 RESID 443 (I): N 120.712 120.712 115.672 5.040 RESID 443 (I): HA 3.445 3.445 3.600 -0.155 RESID 443 (I): C 177.663 177.663 177.729 -0.066 RESID 443 (I): CA 65.907 65.907 64.222 1.685 RESID 443 (I): CB 37.169 37.169 36.886 0.283 RESID 443 (I): H 7.663 7.663 7.257 0.406 RESID 444 (F): N 119.033 119.033 119.308 -0.275 RESID 444 (F): HA 4.311 4.311 4.145 0.166 RESID 444 (F): C 178.273 178.273 177.965 0.308 RESID 444 (F): CA 58.956 58.956 61.798 -2.842 RESID 444 (F): CB 38.154 38.154 37.905 0.249 RESID 444 (F): H 8.077 8.077 7.458 0.619 RESID 445 (E): N 115.469 115.469 119.791 -4.322 RESID 445 (E): HA 4.399 4.399 3.992 0.407 RESID 445 (E): C 179.822 179.822 179.263 0.559 RESID 445 (E): CA 58.472 58.472 59.828 -1.356 RESID 445 (E): CB 28.797 28.797 29.265 -0.467 RESID 445 (E): H 8.746 8.746 7.968 0.778 RESID 446 (T): N 117.987 117.987 116.197 1.790 RESID 446 (T): HA 4.067 4.067 3.934 0.133 RESID 446 (T): C 175.802 175.802 176.424 -0.622 RESID 446 (T): CA 66.959 66.959 67.076 -0.117 RESID 446 (T): CB 68.289 68.289 68.669 -0.380 RESID 446 (T): H 8.139 8.139 7.614 0.525 RESID 447 (L): N 122.061 122.061 121.593 0.468 RESID 447 (L): HA 3.874 3.874 4.031 -0.157 RESID 447 (L): C 179.377 179.377 178.863 0.514 RESID 447 (L): CA 58.858 58.858 57.836 1.022 RESID 447 (L): CB 42.709 42.709 41.419 1.290 RESID 447 (L): H 8.608 8.608 7.610 0.998 RESID 448 (V): N 108.293 108.293 118.229 -9.936 RESID 448 (V): HA 3.973 3.973 3.694 0.279 RESID 448 (V): C 177.414 177.414 177.779 -0.365 RESID 448 (V): CA 64.624 64.624 66.592 -1.968 RESID 448 (V): CB 29.895 29.895 31.076 -1.181 RESID 448 (V): H 7.783 7.783 7.937 -0.154 RESID 449 (A): N 124.901 124.901 122.113 2.788 RESID 449 (A): HA 4.291 4.291 4.077 0.214 RESID 449 (A): C 181.177 181.177 179.394 1.783 RESID 449 (A): CA 55.144 55.144 55.330 -0.186 RESID 449 (A): CB 18.558 18.558 18.238 0.320 RESID 449 (A): H 7.477 7.477 8.728 -1.251 RESID 450 (K): N 118.438 118.438 120.068 -1.630 RESID 450 (K): HA 4.194 4.194 4.143 0.051 RESID 450 (K): C 180.027 180.027 179.153 0.874 RESID 450 (K): CA 58.274 58.274 59.148 -0.874 RESID 450 (K): CB 31.673 31.673 32.569 -0.896 RESID 450 (K): H 8.835 8.835 8.355 0.480 RESID 451 (G): N 108.035 108.035 106.858 1.177 RESID 451 (G): C 173.706 173.706 176.111 -2.405 RESID 451 (G): CA 47.992 47.992 47.294 0.698 RESID 451 (G): H 8.765 8.765 8.502 0.263 RESID 452 (R): N 122.460 122.460 120.065 2.395 RESID 452 (R): HA 4.080 4.080 4.235 -0.155 RESID 452 (R): C 178.863 178.863 177.520 1.343 RESID 452 (R): CA 60.572 60.572 58.714 1.858 RESID 452 (R): CB 30.407 30.407 29.847 0.560 RESID 452 (R): H 8.272 8.272 7.897 0.375 RESID 453 (E): N 119.784 119.784 120.167 -0.383 RESID 453 (E): HA 4.096 4.096 4.118 -0.022 RESID 453 (E): C 178.778 178.778 178.558 0.220 RESID 453 (E): CA 59.023 59.023 58.857 0.166 RESID 453 (E): CB 30.241 30.241 29.801 0.440 RESID 453 (E): H 7.894 7.894 7.559 0.335 RESID 454 (L): N 119.313 119.313 118.291 1.022 RESID 454 (L): HA 4.171 4.171 4.084 0.087 RESID 454 (L): C 178.457 178.457 179.071 -0.614 RESID 454 (L): CA 57.869 57.869 57.352 0.516 RESID 454 (L): CB 42.922 42.922 42.350 0.572 RESID 454 (L): H 8.328 8.328 8.282 0.046 RESID 455 (L): N 113.192 113.192 115.066 -1.874 RESID 455 (L): HA 4.380 4.380 4.276 0.104 RESID 455 (L): C 176.795 176.795 176.539 0.256 RESID 455 (L): CA 54.643 54.643 54.662 -0.019 RESID 455 (L): CB 43.897 43.897 42.232 1.665 RESID 455 (L): H 7.424 7.424 7.402 0.022 RESID 456 (A): N 124.175 124.175 118.827 5.348 RESID 456 (A): HA 4.244 4.244 4.159 0.085 RESID 456 (A): C 177.051 177.051 177.347 -0.296 RESID 456 (A): CA 52.975 52.975 52.475 0.500 RESID 456 (A): CB 16.514 16.514 16.314 0.200 RESID 456 (A): H 8.573 8.573 7.244 1.329 RESID 457 (C): N 111.282 111.282 118.551 -7.269 RESID 457 (C): HA 5.592 5.592 4.580 1.012 RESID 457 (C): C 172.935 172.935 174.457 -1.522 RESID 457 (C): CA 54.876 54.876 58.456 -3.580 RESID 457 (C): CB 29.887 29.887 29.971 -0.084 RESID 457 (C): H 7.000 7.000 7.930 -0.930 RESID 458 (D): N 117.373 117.373 121.385 -4.012 RESID 458 (D): HA 4.834 4.834 4.768 0.066 RESID 458 (D): C 175.463 175.463 175.522 -0.059 RESID 458 (D): CA 57.972 57.972 56.279 1.693 RESID 458 (D): CB 42.753 42.753 41.634 1.119 RESID 458 (D): H 7.265 7.265 8.524 -1.259 RESID 459 (R): N 117.328 117.328 118.696 -1.368 RESID 459 (R): HA 5.511 5.511 4.996 0.515 RESID 459 (R): C 174.652 174.652 173.461 1.191 RESID 459 (R): CA 55.593 55.593 55.200 0.393 RESID 459 (R): CB 35.294 35.294 33.819 1.475 RESID 459 (R): H 8.099 8.099 7.578 0.521 RESID 460 (V): N 127.029 127.029 123.895 3.134 RESID 460 (V): HA 5.182 5.182 4.433 0.749 RESID 460 (V): C 174.538 174.538 172.516 2.022 RESID 460 (V): CA 61.684 61.684 60.698 0.986 RESID 460 (V): CB 35.157 35.157 35.541 -0.384 RESID 460 (V): H 9.215 9.215 8.188 1.027 RESID 461 (I): N 118.191 118.191 127.930 -9.739 RESID 461 (I): HA 5.269 5.269 4.389 0.880 RESID 461 (I): C 174.436 174.436 174.167 0.269 RESID 461 (I): CA 58.897 58.897 60.557 -1.661 RESID 461 (I): CB 41.973 41.973 40.582 1.391 RESID 461 (I): H 9.051 9.051 8.361 0.690 RESID 462 (V): N 119.036 119.036 124.533 -5.497 RESID 462 (V): HA 4.218 4.218 4.388 -0.170 RESID 462 (V): C 173.040 173.040 174.074 -1.034 RESID 462 (V): CA 62.382 62.382 60.883 1.499 RESID 462 (V): CB 33.016 33.016 33.749 -0.734 RESID 462 (V): H 7.266 7.266 8.061 -0.795 RESID 463 (Y): N 131.813 131.813 123.323 8.490 RESID 463 (Y): HA 4.634 4.634 5.056 -0.422 RESID 463 (Y): C 172.062 172.062 173.042 -0.980 RESID 463 (Y): CA 54.971 54.971 55.029 -0.058 RESID 463 (Y): CB 40.572 40.572 41.059 -0.487 RESID 463 (Y): H 8.796 8.796 7.387 1.409 RESID 464 (A): N 127.309 127.309 123.626 3.683 RESID 464 (A): HA 3.810 3.810 4.206 -0.396 RESID 464 (A): C 176.605 176.605 175.753 0.852 RESID 464 (A): CA 50.931 50.931 50.364 0.567 RESID 464 (A): CB 21.945 21.945 19.792 2.153 RESID 464 (A): H 8.423 8.423 8.163 0.260 RESID 465 (F): N 119.567 119.567 119.626 -0.059 RESID 465 (F): HA 4.635 4.635 4.477 0.158 RESID 465 (F): C 176.576 176.576 175.632 0.944 RESID 465 (F): CA 57.430 57.430 59.506 -2.076 RESID 465 (F): CB 41.434 41.434 40.280 1.154 RESID 465 (F): H 7.687 7.687 8.651 -0.964 RESID 466 (D): N 120.914 120.914 121.843 -0.929 RESID 466 (D): HA 4.699 4.699 4.779 -0.080 RESID 466 (D): C 178.481 178.481 177.165 1.316 RESID 466 (D): CA 51.837 51.837 52.167 -0.330 RESID 466 (D): CB 40.950 40.950 43.463 -2.513 RESID 466 (D): H 7.829 7.829 8.187 -0.358 RESID 467 (D): N 115.889 115.889 120.014 -4.125 RESID 467 (D): HA 4.018 4.018 4.562 -0.544 RESID 467 (D): C 176.022 176.022 176.122 -0.100 RESID 467 (D): CA 56.052 56.052 56.014 0.038 RESID 467 (D): CB 40.144 40.144 40.824 -0.680 RESID 467 (D): H 8.138 8.138 8.723 -0.585 RESID 468 (N): N 116.903 116.903 117.186 -0.283 RESID 468 (N): HA 4.954 4.954 4.921 0.033 RESID 468 (N): C 174.155 174.155 174.828 -0.673 RESID 468 (N): CA 52.052 52.052 52.406 -0.354 RESID 468 (N): CB 39.733 39.733 37.972 1.761 RESID 468 (N): H 8.076 8.076 8.216 -0.140 RESID 469 (Y): N 112.788 112.788 114.913 -2.125 RESID 469 (Y): HA 3.249 3.249 4.075 -0.826 RESID 469 (Y): C 175.377 175.377 174.295 1.082 RESID 469 (Y): CA 61.891 61.891 59.129 2.762 RESID 469 (Y): CB 34.352 34.352 36.585 -2.233 RESID 469 (Y): H 7.785 7.785 7.439 0.346 RESID 470 (V): N 122.718 122.718 118.274 4.444 RESID 470 (V): HA 4.010 4.010 4.303 -0.293 RESID 470 (V): CA 63.699 63.699 61.614 2.085 RESID 470 (V): CB 30.721 30.721 33.380 -2.659 RESID 470 (V): H 8.666 8.666 7.573 1.093 RESID 471 (G): C 170.959 170.959 173.186 -2.227 RESID 471 (G): CA 43.674 43.674 44.123 -0.449 RESID 472 (T): N 118.003 118.003 115.451 2.552 RESID 472 (T): HA 4.931 4.931 4.409 0.522 RESID 472 (T): C 174.282 174.282 173.649 0.633 RESID 472 (T): CA 61.142 61.142 62.028 -0.886 RESID 472 (T): CB 70.941 70.941 70.655 0.286 RESID 472 (T): H 8.150 8.150 8.026 0.124 RESID 473 (V): N 126.802 126.802 129.048 -2.246 RESID 473 (V): HA 4.552 4.552 4.034 0.518 RESID 473 (V): C 175.472 175.472 175.292 0.180 RESID 473 (V): CA 62.066 62.066 63.046 -0.980 RESID 473 (V): CB 29.572 29.572 30.094 -0.522 RESID 473 (V): H 8.740 8.740 8.896 -0.156 RESID 474 (V): N 122.729 122.729 126.707 -3.978 RESID 474 (V): HA 4.394 4.394 3.958 0.436 RESID 474 (V): C 175.653 175.653 173.848 1.805 RESID 474 (V): CA 62.168 62.168 61.202 0.966 RESID 474 (V): CB 32.041 32.041 32.333 -0.292 RESID 474 (V): H 7.753 7.753 7.834 -0.081 RESID 475 (A): N 117.768 117.768 118.982 -1.214 RESID 475 (A): HA 4.493 4.493 4.567 -0.074 RESID 475 (A): C 174.317 174.317 174.295 0.022 RESID 475 (A): CA 52.144 52.144 52.031 0.113 RESID 475 (A): CB 23.434 23.434 21.084 2.350 RESID 475 (A): H 7.366 7.366 7.146 0.220 RESID 476 (E): N 122.294 122.294 122.120 0.174 RESID 476 (E): HA 5.143 5.143 4.581 0.562 RESID 476 (E): C 173.452 173.452 174.816 -1.364 RESID 476 (E): CA 55.216 55.216 55.803 -0.588 RESID 476 (E): CB 36.288 36.288 33.614 2.674 RESID 476 (E): H 8.455 8.455 8.511 -0.056 RESID 477 (S): N 121.014 121.014 120.887 0.127 RESID 477 (S): HA 4.910 4.910 4.993 -0.083 RESID 477 (S): C 173.417 173.417 172.416 1.001 RESID 477 (S): CA 56.576 56.576 57.957 -1.381 RESID 477 (S): CB 63.836 63.836 65.489 -1.653 RESID 477 (S): H 8.867 8.867 8.436 0.431 RESID 478 (V): N 128.791 128.791 120.444 8.347 RESID 478 (V): HA 5.361 5.361 4.807 0.554 RESID 478 (V): C 172.729 172.729 174.954 -2.225 RESID 478 (V): CA 58.657 58.657 59.039 -0.382 RESID 478 (V): CB 35.971 35.971 35.100 0.871 RESID 478 (V): H 9.143 9.143 8.444 0.699 RESID 479 (A): N 129.671 129.671 127.809 1.862 RESID 479 (A): HA 4.373 4.373 4.447 -0.074 RESID 479 (A): C 176.732 176.732 177.050 -0.318 RESID 479 (A): CA 52.231 52.231 52.181 0.050 RESID 479 (A): CB 20.053 20.053 19.956 0.097 RESID 479 (A): H 8.632 8.632 8.485 0.147 RESID 480 (E): N 120.434 120.434 119.069 1.365 RESID 480 (E): HA 4.028 4.028 4.041 -0.013 RESID 480 (E): C 177.151 177.151 176.724 0.427 RESID 480 (E): CA 58.179 58.179 57.397 0.782 RESID 480 (E): CB 29.797 29.797 29.269 0.528 RESID 480 (E): H 8.558 8.558 8.496 0.062 RESID 481 (G): N 110.914 110.914 111.880 -0.966 RESID 481 (G): C 174.073 174.073 173.672 0.401 RESID 481 (G): CA 44.681 44.681 44.092 0.589 RESID 481 (G): H 8.539 8.539 8.537 0.002 RESID 482 (W): N 119.508 119.508 121.818 -2.310 RESID 482 (W): HA 5.290 5.290 5.031 0.259 RESID 482 (W): CA 53.659 53.659 54.122 -0.463 RESID 482 (W): CB 29.487 29.487 29.702 -0.215 RESID 482 (W): H 7.009 7.009 7.152 -0.143 RESID 483 (P): HA 4.426 4.426 4.569 -0.143 RESID 483 (P): C 175.722 175.722 175.653 0.069 RESID 483 (P): CA 63.259 63.259 62.626 0.633 RESID 483 (P): CB 33.238 33.238 32.488 0.750 RESID 484 (Q): N 121.488 121.488 122.357 -0.869 RESID 484 (Q): HA 4.936 4.936 4.415 0.521 RESID 484 (Q): C 176.405 176.405 175.192 1.213 RESID 484 (Q): CA 55.688 55.688 55.437 0.251 RESID 484 (Q): CB 29.565 29.565 30.707 -1.143 RESID 484 (Q): H 8.646 8.646 8.534 0.112 RESID 485 (A): N 133.617 133.617 125.795 7.822 RESID 485 (A): HA 4.340 4.340 4.534 -0.194 RESID 485 (A): C 176.317 176.317 177.182 -0.865 RESID 485 (A): CA 51.289 51.289 52.198 -0.909 RESID 485 (A): CB 20.581 20.581 19.925 0.656 RESID 485 (A): H 11.964 11.964 8.231 3.733 RESID 486 (R): N 119.720 119.720 118.047 1.673 RESID 486 (R): HA 3.300 3.300 4.061 -0.761 RESID 486 (R): C 175.502 175.502 174.510 0.992 RESID 486 (R): CA 59.200 59.200 56.965 2.235 RESID 486 (R): CB 30.648 30.648 28.515 2.133 RESID 486 (R): H 8.235 8.235 8.912 -0.677 RESID 487 (D): N 119.936 119.936 111.769 8.167 RESID 487 (D): HA 4.141 4.141 4.615 -0.474 RESID 487 (D): C 175.557 175.557 174.559 0.998 RESID 487 (D): CA 57.148 57.148 53.757 3.391 RESID 487 (D): CB 39.031 39.031 39.766 -0.735 RESID 487 (D): H 9.023 9.023 8.318 0.705 RESID 488 (Q): N 119.954 119.954 118.867 1.087 RESID 488 (Q): HA 4.147 4.147 4.605 -0.458 RESID 488 (Q): C 174.993 174.993 174.335 0.658 RESID 488 (Q): CA 57.475 57.475 54.837 2.638 RESID 488 (Q): CB 28.866 28.866 31.413 -2.547 RESID 488 (Q): H 8.200 8.200 8.100 0.100 RESID 489 (V): N 124.202 124.202 122.446 1.756 RESID 489 (V): HA 4.593 4.593 4.187 0.406 RESID 489 (V): C 177.060 177.060 174.674 2.386 RESID 489 (V): CA 61.871 61.871 60.355 1.516 RESID 489 (V): CB 32.575 32.575 33.097 -0.522 RESID 489 (V): H 8.379 8.379 8.422 -0.043 RESID 490 (I): N 128.772 128.772 128.666 0.106 RESID 490 (I): HA 4.433 4.433 4.274 0.159 RESID 490 (I): C 174.634 174.634 174.571 0.063 RESID 490 (I): CA 60.464 60.464 60.588 -0.124 RESID 490 (I): CB 41.025 41.025 39.085 1.940 RESID 490 (I): H 8.952 8.952 7.816 1.136 RESID 491 (E): N 130.867 130.867 127.275 3.592 RESID 491 (E): HA 4.598 4.598 4.527 0.071 RESID 491 (E): C 174.015 174.015 174.439 -0.424 RESID 491 (E): CA 55.930 55.930 55.560 0.370 RESID 491 (E): CB 28.942 28.942 31.054 -2.112 RESID 491 (E): H 9.289 9.289 8.614 0.675 RESID 492 (D): N 130.401 130.401 123.945 6.456 RESID 492 (D): HA 5.210 5.210 5.014 0.196 RESID 492 (D): CA 50.160 50.160 51.543 -1.383 RESID 492 (D): CB 43.965 43.965 42.786 1.179 RESID 492 (D): H 9.437 9.437 8.416 1.021 RESID 493 (P): HA 4.359 4.359 4.355 0.004 RESID 493 (P): C 176.079 176.079 175.851 0.228 RESID 493 (P): CA 63.617 63.617 62.849 0.769 RESID 493 (P): CB 33.300 33.300 29.986 3.313 RESID 494 (C): N 117.251 117.251 118.340 -1.089 RESID 494 (C): HA 4.147 4.147 4.527 -0.380 RESID 494 (C): C 176.789 176.789 176.098 0.691 RESID 494 (C): CA 58.195 58.195 59.854 -1.659 RESID 494 (C): CB 33.343 33.343 28.603 4.740 RESID 494 (C): H 8.806 8.806 8.074 0.732 RESID 495 (F): N 118.785 118.785 120.502 -1.717 RESID 495 (F): HA 4.328 4.328 4.607 -0.279 RESID 495 (F): C 176.529 176.529 177.880 -1.351 RESID 495 (F): CA 63.265 63.265 59.940 3.325 RESID 495 (F): CB 37.239 37.239 37.721 -0.483 RESID 495 (F): H 6.799 6.799 8.167 -1.368 RESID 496 (R): N 118.755 118.755 119.258 -0.503 RESID 496 (R): HA 3.692 3.692 3.466 0.226 RESID 496 (R): C 178.119 178.119 176.418 1.701 RESID 496 (R): CA 58.495 58.495 58.307 0.188 RESID 496 (R): CB 29.942 29.942 28.438 1.504 RESID 496 (R): H 9.000 9.000 6.000 3.000 RESID 497 (E): N 115.895 115.895 118.233 -2.338 RESID 497 (E): HA 3.858 3.858 3.939 -0.081 RESID 497 (E): C 177.981 177.981 177.499 0.482 RESID 497 (E): CA 58.920 58.920 57.764 1.156 RESID 497 (E): CB 29.841 29.841 29.519 0.322 RESID 497 (E): H 7.849 7.849 7.864 -0.015 RESID 498 (H): N 111.119 111.119 116.459 -5.340 RESID 498 (H): HA 4.710 4.710 4.663 0.047 RESID 498 (H): CA 55.904 55.904 57.874 -1.970 RESID 498 (H): CB 30.890 30.890 30.458 0.432 RESID 498 (H): H 7.717 7.717 7.197 0.520 RESID 499 (W): HA 5.476 5.476 4.661 0.815 RESID 499 (W): C 176.398 176.398 177.486 -1.088 RESID 499 (W): CA 58.111 58.111 60.398 -2.287 RESID 499 (W): CB 34.294 34.294 28.919 5.375 RESID 500 (V): N 121.907 121.907 122.014 -0.107 RESID 500 (V): HA 3.421 3.421 3.382 0.039 RESID 500 (V): C 177.163 177.163 177.096 0.067 RESID 500 (V): CA 68.043 68.043 67.515 0.528 RESID 500 (V): CB 31.127 31.127 31.837 -0.710 RESID 500 (V): H 8.071 8.071 7.689 0.382 RESID 501 (E): N 117.634 117.634 119.914 -2.280 RESID 501 (E): HA 4.130 4.130 3.893 0.237 RESID 501 (E): C 178.314 178.314 178.446 -0.132 RESID 501 (E): CA 58.781 58.781 59.572 -0.791 RESID 501 (E): CB 28.631 28.631 29.351 -0.720 RESID 501 (E): H 8.188 8.188 8.475 -0.287 RESID 502 (A): N 120.830 120.830 121.485 -0.655 RESID 502 (A): HA 4.106 4.106 4.095 0.011 RESID 502 (A): C 181.963 181.963 180.400 1.563 RESID 502 (A): CA 54.953 54.953 55.005 -0.052 RESID 502 (A): CB 18.558 18.558 18.203 0.355 RESID 502 (A): H 7.996 7.996 7.896 0.100 RESID 503 (Y): N 118.238 118.238 118.933 -0.695 RESID 503 (Y): HA 4.362 4.362 4.416 -0.054 RESID 503 (Y): C 178.723 178.723 179.143 -0.420 RESID 503 (Y): CA 64.148 64.148 60.020 4.128 RESID 503 (Y): CB 39.126 39.126 38.004 1.123 RESID 503 (Y): H 8.665 8.665 8.560 0.105 RESID 504 (R): N 121.723 121.723 117.719 4.004 RESID 504 (R): HA 3.905 3.905 4.089 -0.184 RESID 504 (R): C 177.714 177.714 177.765 -0.051 RESID 504 (R): CA 59.679 59.679 58.745 0.934 RESID 504 (R): CB 30.495 30.495 29.325 1.170 RESID 504 (R): H 8.824 8.824 8.032 0.792 RESID 505 (Q): N 113.473 113.473 115.608 -2.135 RESID 505 (Q): HA 4.332 4.332 4.368 -0.036 RESID 505 (Q): C 176.403 176.403 176.766 -0.363 RESID 505 (Q): CA 55.387 55.387 55.290 0.097 RESID 505 (Q): CB 28.792 28.792 28.945 -0.153 RESID 505 (Q): H 7.613 7.613 7.587 0.026 RESID 506 (G): N 106.968 106.968 107.396 -0.428 RESID 506 (G): C 174.133 174.133 174.034 0.099 RESID 506 (G): CA 45.874 45.874 44.896 0.978 RESID 506 (G): H 7.867 7.867 8.325 -0.458 RESID 507 (R): N 123.761 123.761 120.100 3.661 RESID 507 (R): HA 3.717 3.717 4.552 -0.835 RESID 507 (R): C 171.000 171.000 176.070 -5.070 RESID 507 (R): CA 58.285 58.285 55.392 2.893 RESID 507 (R): CB 29.901 29.901 31.797 -1.895 RESID 507 (R): H 7.858 7.858 7.760 0.098 RESID 508 (I): N 119.641 119.641 114.464 5.177 RESID 508 (I): HA 4.859 4.859 4.499 0.360 RESID 508 (I): C 176.521 176.521 174.686 1.835 RESID 508 (I): CA 59.199 59.199 59.141 0.058 RESID 508 (I): CB 42.573 42.573 41.914 0.659 RESID 508 (I): H 7.180 7.180 7.987 -0.807 RESID 509 (Q): N 125.871 125.871 122.261 3.610 RESID 509 (Q): HA 4.918 4.918 4.554 0.363 RESID 509 (Q): C 173.750 173.750 173.699 0.051 RESID 509 (Q): CA 54.255 54.255 54.873 -0.618 RESID 509 (Q): CB 32.267 32.267 32.310 -0.043 RESID 509 (Q): H 8.536 8.536 8.311 0.225 RESID 510 (A): N 133.952 133.952 130.036 3.916 RESID 510 (A): HA 4.946 4.946 5.812 -0.866 RESID 510 (A): C 175.742 175.742 176.766 -1.024 RESID 510 (A): CA 51.009 51.009 50.748 0.261 RESID 510 (A): CB 21.245 21.245 21.244 0.001 RESID 510 (A): H 8.865 8.865 8.494 0.371 RESID 511 (T): N 121.442 121.442 121.548 -0.106 RESID 511 (T): HA 4.652 4.652 4.774 -0.122 RESID 511 (T): C 174.487 174.487 174.835 -0.348 RESID 511 (T): CA 62.152 62.152 61.158 0.994 RESID 511 (T): CB 69.678 69.678 70.128 -0.450 RESID 511 (T): H 9.368 9.368 9.032 0.336 RESID 512 (T): N 126.491 126.491 119.533 6.958 RESID 512 (T): HA 4.706 4.706 4.036 0.670 RESID 512 (T): C 173.054 173.054 174.515 -1.461 RESID 512 (T): CA 63.609 63.609 65.939 -2.330 RESID 512 (T): CB 69.408 69.408 69.075 0.333 RESID 512 (T): H 8.829 8.829 8.370 0.459 RESID 513 (D): N 113.706 113.706 119.710 -6.004 RESID 513 (D): HA 5.022 5.022 5.002 0.020 RESID 513 (D): C 179.097 179.097 177.111 1.986 RESID 513 (D): CA 52.164 52.164 52.153 0.011 RESID 513 (D): CB 42.331 42.331 40.903 1.428 RESID 513 (D): H 7.272 7.272 7.980 -0.708 RESID 514 (I): N 123.327 123.327 122.310 1.017 RESID 514 (I): HA 3.636 3.636 3.989 -0.353 RESID 514 (I): C 175.769 175.769 176.374 -0.605 RESID 514 (I): CA 63.545 63.545 63.815 -0.270 RESID 514 (I): CB 38.180 38.180 37.391 0.789 RESID 514 (I): H 8.916 8.916 8.414 0.502 RESID 515 (F): N 117.344 117.344 118.898 -1.554 RESID 515 (F): HA 4.517 4.517 4.405 0.112 RESID 515 (F): C 176.514 176.514 176.594 -0.080 RESID 515 (F): CA 58.401 58.401 60.075 -1.674 RESID 515 (F): CB 37.600 37.600 38.725 -1.125 RESID 515 (F): H 8.154 8.154 8.022 0.132 RESID 516 (K): N 120.351 120.351 116.401 3.950 RESID 516 (K): HA 4.715 4.715 4.409 0.306 RESID 516 (K): C 175.486 175.486 176.098 -0.612 RESID 516 (K): CA 54.831 54.831 56.240 -1.409 RESID 516 (K): CB 33.581 33.581 33.883 -0.302 RESID 516 (K): H 7.634 7.634 8.326 -0.692 RESID 517 (A): N 122.264 122.264 122.365 -0.101 RESID 517 (A): HA 4.561 4.561 4.543 0.018 RESID 517 (A): C 176.799 176.799 176.519 0.280 RESID 517 (A): CA 51.980 51.980 52.100 -0.120 RESID 517 (A): CB 20.779 20.779 19.921 0.859 RESID 517 (A): H 7.552 7.552 7.287 0.265 RESID 518 (G): N 110.102 110.102 112.169 -2.067 RESID 518 (G): C 175.260 175.260 175.139 0.121 RESID 518 (G): CA 46.252 46.252 44.631 1.621 RESID 518 (G): H 8.499 8.499 8.532 -0.033 RESID 519 (L): N 120.980 120.980 120.799 0.181 RESID 519 (L): HA 4.285 4.285 4.134 0.151 RESID 519 (L): C 176.687 176.687 176.996 -0.309 RESID 519 (L): CA 54.291 54.291 54.965 -0.674 RESID 519 (L): CB 42.942 42.942 39.452 3.490 RESID 519 (L): H 8.418 8.418 8.467 -0.049 RESID 520 (T): N 107.429 107.429 116.069 -8.640 RESID 520 (T): HA 4.420 4.420 4.264 0.156 RESID 520 (T): CA 60.231 60.231 62.084 -1.853 RESID 520 (T): CB 71.205 71.205 69.664 1.541 RESID 520 (T): H 6.149 6.149 7.947 -1.798 RESID 521 (E): N 118.700 118.700 119.868 -1.168 RESID 521 (E): HA 4.173 4.173 4.331 -0.158 RESID 521 (E): C 176.567 176.567 178.558 -1.991 RESID 521 (E): CA 57.220 57.220 57.676 -0.456 RESID 521 (E): CB 30.353 30.353 29.757 0.596 RESID 521 (E): H 7.290 7.290 8.777 -1.487 RESID 522 (C): N 121.185 121.185 117.177 4.008 RESID 522 (C): HA 4.139 4.139 4.427 -0.288 RESID 522 (C): C 177.769 177.769 177.286 0.483 RESID 522 (C): CA 61.379 61.379 61.146 0.233 RESID 522 (C): CB 32.851 32.851 26.402 6.449 RESID 522 (C): H 8.218 8.218 8.457 -0.239 RESID 523 (H): N 117.000 117.000 121.546 -4.546 RESID 523 (H): HA 3.796 3.796 4.263 -0.467 RESID 523 (H): C 177.832 177.832 177.007 0.825 RESID 523 (H): CA 59.058 59.058 59.459 -0.401 RESID 523 (H): CB 28.841 28.841 29.313 -0.472 RESID 523 (H): H 7.333 7.333 8.227 -0.894 RESID 524 (L): N 117.403 117.403 117.944 -0.541 RESID 524 (L): HA 3.792 3.792 3.549 0.243 RESID 524 (L): C 180.184 180.184 178.605 1.579 RESID 524 (L): CA 58.223 58.223 57.827 0.396 RESID 524 (L): CB 41.482 41.482 41.350 0.132 RESID 524 (L): H 8.582 8.582 8.462 0.120 RESID 525 (N): N 118.149 118.149 113.481 4.668 RESID 525 (N): HA 4.534 4.534 4.482 0.052 RESID 525 (N): C 177.023 177.023 176.156 0.867 RESID 525 (N): CA 55.784 55.784 54.870 0.914 RESID 525 (N): CB 38.017 38.017 37.986 0.031 RESID 525 (N): H 9.226 9.226 7.849 1.377 RESID 526 (Q): N 115.619 115.619 118.783 -3.164 RESID 526 (Q): HA 4.358 4.358 4.260 0.098 RESID 526 (Q): C 175.801 175.801 177.006 -1.205 RESID 526 (Q): CA 57.008 57.008 57.888 -0.880 RESID 526 (Q): CB 28.586 28.586 29.546 -0.960 RESID 526 (Q): H 7.290 7.290 7.654 -0.364 RESID 527 (L): N 115.651 115.651 118.728 -3.077 RESID 527 (L): HA 4.130 4.130 4.303 -0.173 RESID 527 (L): C 178.587 178.587 177.935 0.652 RESID 527 (L): CA 55.568 55.568 55.161 0.407 RESID 527 (L): CB 42.148 42.148 41.709 0.439 RESID 527 (L): H 6.944 6.944 7.760 -0.816 RESID 528 (R): N 121.110 121.110 120.953 0.157 RESID 528 (R): HA 4.310 4.310 4.092 0.218 RESID 528 (R): CA 61.278 61.278 61.396 -0.118 RESID 528 (R): CB 28.800 28.800 28.554 0.246 RESID 528 (R): H 8.246 8.246 7.509 0.737 RESID 529 (P): HA 4.432 4.432 4.321 0.111 RESID 529 (P): C 177.119 177.119 177.428 -0.309 RESID 529 (P): CA 65.500 65.500 64.603 0.897 RESID 529 (P): CB 31.079 31.079 31.427 -0.348 RESID 530 (L): N 113.140 113.140 116.673 -3.533 RESID 530 (L): HA 4.186 4.186 4.401 -0.215 RESID 530 (L): C 176.839 176.839 177.197 -0.358 RESID 530 (L): CA 54.360 54.360 54.651 -0.291 RESID 530 (L): CB 42.962 42.962 42.134 0.828 RESID 530 (L): H 6.908 6.908 7.680 -0.772 RESID 531 (K): N 114.250 114.250 116.127 -1.877 RESID 531 (K): HA 3.881 3.881 3.897 -0.016 RESID 531 (K): C 173.063 173.063 175.393 -2.330 RESID 531 (K): CA 57.573 57.573 56.807 0.766 RESID 531 (K): CB 28.802 28.802 30.313 -1.511 RESID 531 (K): H 8.120 8.120 7.466 0.654 RESID 532 (V): N 115.759 115.759 118.338 -2.579 RESID 532 (V): HA 3.000 3.000 3.754 -0.754 RESID 532 (V): C 174.337 174.337 175.715 -1.378 RESID 532 (V): CA 64.525 64.525 64.104 0.421 RESID 532 (V): CB 32.785 32.785 31.530 1.254 RESID 532 (V): H 6.477 6.477 7.401 -0.924 RESID 533 (R): N 123.594 123.594 128.766 -5.172 RESID 533 (R): HA 4.457 4.457 4.687 -0.230 RESID 533 (R): C 173.662 173.662 174.519 -0.857 RESID 533 (R): CA 53.844 53.844 55.152 -1.308 RESID 533 (R): CB 31.242 31.242 30.412 0.830 RESID 533 (R): H 8.917 8.917 7.959 0.958 RESID 534 (A): N 123.107 123.107 122.641 0.466 RESID 534 (A): HA 4.663 4.663 5.190 -0.527 RESID 534 (A): C 176.608 176.608 175.003 1.605 RESID 534 (A): CA 51.456 51.456 51.842 -0.386 RESID 534 (A): CB 25.134 25.134 21.085 4.049 RESID 534 (A): H 8.338 8.338 7.844 0.494 RESID 535 (N): N 117.841 117.841 117.199 0.642 RESID 535 (N): HA 6.000 6.000 4.945 1.055 RESID 535 (N): C 170.841 170.841 173.098 -2.257 RESID 535 (N): CA 52.258 52.258 53.719 -1.461 RESID 535 (N): CB 42.060 42.060 40.808 1.252 RESID 535 (N): H 9.052 9.052 8.687 0.365 RESID 536 (L): N 123.199 123.199 127.675 -4.476 RESID 536 (L): HA 4.667 4.667 4.760 -0.093 RESID 536 (L): C 173.345 173.345 173.462 -0.117 RESID 536 (L): CA 54.258 54.258 53.200 1.058 RESID 536 (L): CB 43.282 43.282 44.880 -1.597 RESID 536 (L): H 8.163 8.163 7.587 0.576 RESID 537 (V): N 128.390 128.390 124.051 4.339 RESID 537 (V): HA 4.428 4.428 4.604 -0.176 RESID 537 (V): C 174.411 174.411 173.784 0.627 RESID 537 (V): CA 62.112 62.112 59.425 2.687 RESID 537 (V): CB 34.747 34.747 33.289 1.458 RESID 537 (V): H 8.881 8.881 7.758 1.123 RESID 538 (V): N 118.758 118.758 125.626 -6.868 RESID 538 (V): HA 5.360 5.360 4.428 0.932 RESID 538 (V): CA 56.783 56.783 58.439 -1.656 RESID 538 (V): CB 33.069 33.069 34.727 -1.658 RESID 538 (V): H 8.456 8.456 8.688 -0.232 RESID 539 (P): HA 4.832 4.832 4.627 0.205 RESID 539 (P): C 175.835 175.835 175.764 0.071 RESID 539 (P): CA 62.909 62.909 62.929 -0.020 RESID 539 (P): CB 34.483 34.483 32.111 2.372 RESID 540 (M): N 116.774 116.774 123.891 -7.117 RESID 540 (M): HA 4.372 4.372 4.882 -0.510 RESID 540 (M): C 173.982 173.982 174.896 -0.914 RESID 540 (M): CA 55.763 55.763 53.578 2.186 RESID 540 (M): CB 35.394 35.394 34.120 1.274 RESID 540 (M): H 8.212 8.212 8.202 0.010 RESID 541 (V): N 127.382 127.382 124.656 2.726 RESID 541 (V): HA 4.851 4.851 4.994 -0.143 RESID 541 (V): C 174.789 174.789 175.435 -0.646 RESID 541 (V): CA 61.847 61.847 61.370 0.477 RESID 541 (V): CB 33.092 33.092 33.418 -0.326 RESID 541 (V): H 8.342 8.342 8.668 -0.326 RESID 542 (I): N 126.100 126.100 128.310 -2.210 RESID 542 (I): HA 4.225 4.225 4.357 -0.132 RESID 542 (I): C 176.127 176.127 175.641 0.486 RESID 542 (I): CA 60.535 60.535 59.846 0.689 RESID 542 (I): CB 41.569 41.569 41.382 0.187 RESID 542 (I): H 8.687 8.687 9.226 -0.539 RESID 543 (D): N 132.060 132.060 126.166 5.894 RESID 543 (D): HA 4.203 4.203 4.315 -0.112 RESID 543 (D): C 175.231 175.231 175.178 0.053 RESID 543 (D): CA 55.725 55.725 55.553 0.172 RESID 543 (D): CB 39.705 39.705 39.170 0.535 RESID 543 (D): H 10.386 10.386 8.962 1.424 RESID 544 (D): N 111.355 111.355 110.375 0.980 RESID 544 (D): HA 4.109 4.109 4.212 -0.103 RESID 544 (D): C 174.479 174.479 174.608 -0.129 RESID 544 (D): CA 55.744 55.744 55.544 0.200 RESID 544 (D): CB 41.048 41.048 39.567 1.481 RESID 544 (D): H 8.812 8.812 8.702 0.110 RESID 545 (Q): N 117.226 117.226 116.576 0.650 RESID 545 (Q): HA 4.582 4.582 4.589 -0.007 RESID 545 (Q): C 174.762 174.762 174.706 0.056 RESID 545 (Q): CA 53.703 53.703 54.189 -0.486 RESID 545 (Q): CB 31.687 31.687 32.545 -0.858 RESID 545 (Q): H 7.884 7.884 8.330 -0.446 RESID 546 (L): N 123.783 123.783 126.868 -3.085 RESID 546 (L): HA 4.590 4.590 4.497 0.093 RESID 546 (L): C 174.041 174.041 176.364 -2.323 RESID 546 (L): CA 55.029 55.029 55.246 -0.217 RESID 546 (L): CB 42.361 42.361 41.478 0.883 RESID 546 (L): H 9.175 9.175 8.818 0.357 RESID 547 (F): N 132.161 132.161 125.514 6.647 RESID 547 (F): HA 4.564 4.564 4.689 -0.125 RESID 547 (F): C 176.063 176.063 174.480 1.583 RESID 547 (F): CA 59.445 59.445 58.392 1.053 RESID 547 (F): CB 41.069 41.069 40.892 0.177 RESID 547 (F): H 8.925 8.925 7.928 0.997 RESID 548 (G): N 103.713 103.713 104.315 -0.602 RESID 548 (G): C 169.176 169.176 171.057 -1.881 RESID 548 (G): CA 45.906 45.906 44.364 1.542 RESID 548 (G): H 8.025 8.025 7.337 0.688 RESID 549 (L): N 117.457 117.457 118.939 -1.482 RESID 549 (L): HA 4.872 4.872 4.859 0.013 RESID 549 (L): C 174.008 174.008 173.506 0.502 RESID 549 (L): CA 52.697 52.697 54.805 -2.108 RESID 549 (L): CB 44.641 44.641 46.593 -1.952 RESID 549 (L): H 8.738 8.738 7.422 1.316 RESID 550 (L): N 127.533 127.533 126.857 0.676 RESID 550 (L): HA 4.920 4.920 4.636 0.284 RESID 550 (L): C 175.162 175.162 174.489 0.673 RESID 550 (L): CA 53.922 53.922 53.519 0.403 RESID 550 (L): CB 42.857 42.857 44.041 -1.185 RESID 550 (L): H 9.078 9.078 8.099 0.979 RESID 551 (I): N 123.427 123.427 126.382 -2.955 RESID 551 (I): HA 5.332 5.332 5.049 0.283 RESID 551 (I): C 174.056 174.056 173.821 0.235 RESID 551 (I): CA 59.702 59.702 59.013 0.689 RESID 551 (I): CB 41.568 41.568 41.030 0.538 RESID 551 (I): H 8.382 8.382 7.903 0.479 RESID 552 (A): N 129.153 129.153 127.648 1.505 RESID 552 (A): HA 5.130 5.130 4.303 0.827 RESID 552 (A): C 176.892 176.892 174.410 2.482 RESID 552 (A): CA 49.481 49.481 49.983 -0.503 RESID 552 (A): CB 22.936 22.936 21.582 1.354 RESID 552 (A): H 9.245 9.245 7.694 1.551 RESID 553 (H): N 117.481 117.481 118.260 -0.779 RESID 553 (H): HA 5.879 5.879 4.701 1.178 RESID 553 (H): C 175.709 175.709 173.827 1.882 RESID 553 (H): CA 52.575 52.575 55.291 -2.716 RESID 553 (H): CB 36.391 36.391 33.409 2.982 RESID 553 (H): H 9.584 9.584 8.448 1.136 RESID 554 (Q): N 125.534 125.534 120.973 4.561 RESID 554 (Q): HA 4.604 4.604 4.507 0.097 RESID 554 (Q): C 174.647 174.647 176.035 -1.388 RESID 554 (Q): CA 55.753 55.753 55.251 0.502 RESID 554 (Q): CB 30.350 30.350 28.791 1.559 RESID 554 (Q): H 9.240 9.240 8.809 0.431 RESID 555 (A): N 135.281 135.281 129.226 6.055 RESID 555 (A): HA 4.543 4.543 4.093 0.450 RESID 555 (A): C 177.707 177.707 177.054 0.653 RESID 555 (A): CA 53.062 53.062 53.347 -0.285 RESID 555 (A): CB 19.238 19.238 17.957 1.281 RESID 555 (A): H 11.446 11.446 8.511 2.935 RESID 556 (S): N 110.784 110.784 112.459 -1.675 RESID 556 (S): HA 4.190 4.190 4.436 -0.246 RESID 556 (S): C 174.538 174.538 173.641 0.897 RESID 556 (S): CA 60.691 60.691 59.760 0.931 RESID 556 (S): CB 63.729 63.729 64.279 -0.550 RESID 556 (S): H 8.106 8.106 7.761 0.345 RESID 557 (E): N 118.812 118.812 119.717 -0.905 RESID 557 (E): CA 53.779 53.779 53.516 0.263 RESID 557 (E): CB 30.585 30.585 30.950 -0.365 RESID 557 (E): H 7.380 7.380 8.043 -0.663 RESID 558 (P): HA 4.290 4.290 4.599 -0.309 RESID 558 (P): C 175.238 175.238 176.401 -1.163 RESID 558 (P): CA 62.733 62.733 63.361 -0.627 RESID 558 (P): CB 32.892 32.892 32.166 0.726 RESID 559 (R): N 121.705 121.705 118.961 2.744 RESID 559 (R): HA 3.949 3.949 4.419 -0.470 RESID 559 (R): C 171.339 171.339 173.417 -2.078 RESID 559 (R): CA 55.522 55.522 55.127 0.395 RESID 559 (R): CB 33.266 33.266 33.066 0.200 RESID 559 (R): H 8.106 8.106 8.387 -0.281 RESID 560 (Q): N 125.611 125.611 123.409 2.202 RESID 560 (Q): HA 4.386 4.386 3.819 0.567 RESID 560 (Q): C 175.691 175.691 174.886 0.805 RESID 560 (Q): CA 53.655 53.655 54.411 -0.756 RESID 560 (Q): CB 27.650 27.650 29.205 -1.555 RESID 560 (Q): H 8.295 8.295 8.410 -0.115 RESID 561 (W): N 132.619 132.619 126.117 6.502 RESID 561 (W): HA 4.449 4.449 4.836 -0.387 RESID 561 (W): C 176.089 176.089 176.210 -0.121 RESID 561 (W): CA 56.370 56.370 55.763 0.607 RESID 561 (W): CB 28.641 28.641 29.440 -0.799 RESID 561 (W): H 7.899 7.899 6.960 0.939 RESID 562 (Q): N 124.398 124.398 124.331 0.067 RESID 562 (Q): HA 4.465 4.465 4.212 0.253 RESID 562 (Q): C 177.060 177.060 177.083 -0.023 RESID 562 (Q): CA 54.712 54.712 55.625 -0.913 RESID 562 (Q): CB 30.536 30.536 29.472 1.064 RESID 562 (Q): H 9.714 9.714 8.586 1.128 RESID 563 (E): N 124.299 124.299 121.836 2.463 RESID 563 (E): HA 3.913 3.913 4.069 -0.156 RESID 563 (E): C 178.669 178.669 178.863 -0.194 RESID 563 (E): CA 61.261 61.261 59.739 1.522 RESID 563 (E): CB 29.246 29.246 29.560 -0.314 RESID 563 (E): H 9.197 9.197 8.936 0.261 RESID 564 (I): N 115.325 115.325 118.605 -3.280 RESID 564 (I): HA 4.217 4.217 3.754 0.463 RESID 564 (I): C 177.495 177.495 177.989 -0.494 RESID 564 (I): CA 63.396 63.396 64.513 -1.117 RESID 564 (I): CB 37.815 37.815 37.440 0.375 RESID 564 (I): H 8.482 8.482 8.170 0.312 RESID 565 (E): N 121.151 121.151 119.401 1.750 RESID 565 (E): HA 4.014 4.014 4.037 -0.023 RESID 565 (E): C 178.136 178.136 179.427 -1.291 RESID 565 (E): CA 58.734 58.734 59.332 -0.598 RESID 565 (E): CB 29.617 29.617 28.993 0.624 RESID 565 (E): H 6.700 6.700 7.635 -0.935 RESID 566 (I): N 119.835 119.835 120.550 -0.715 RESID 566 (I): HA 3.450 3.450 4.038 -0.588 RESID 566 (I): C 178.664 178.664 178.282 0.382 RESID 566 (I): CA 66.463 66.463 63.451 3.012 RESID 566 (I): CB 38.360 38.360 36.528 1.832 RESID 566 (I): H 8.122 8.122 7.629 0.493 RESID 567 (D): N 120.402 120.402 120.527 -0.125 RESID 567 (D): HA 4.372 4.372 4.260 0.112 RESID 567 (D): C 179.395 179.395 178.716 0.679 RESID 567 (D): CA 57.846 57.846 57.707 0.139 RESID 567 (D): CB 40.610 40.610 40.610 -0.000 RESID 567 (D): H 8.503 8.503 7.972 0.531 RESID 568 (Q): N 118.044 118.044 118.560 -0.516 RESID 568 (Q): HA 4.147 4.147 3.965 0.182 RESID 568 (Q): C 179.163 179.163 178.645 0.518 RESID 568 (Q): CA 59.243 59.243 58.748 0.495 RESID 568 (Q): CB 29.668 29.668 28.605 1.063 RESID 568 (Q): H 8.273 8.273 7.701 0.572 RESID 569 (F): N 124.363 124.363 119.979 4.384 RESID 569 (F): HA 4.303 4.303 4.078 0.225 RESID 569 (F): C 177.052 177.052 177.923 -0.871 RESID 569 (F): CA 61.230 61.230 62.002 -0.772 RESID 569 (F): CB 40.614 40.614 38.483 2.131 RESID 569 (F): H 8.962 8.962 8.125 0.837 RESID 570 (S): N 113.474 113.474 114.902 -1.428 RESID 570 (S): HA 4.353 4.353 4.113 0.240 RESID 570 (S): C 177.332 177.332 176.877 0.455 RESID 570 (S): CA 61.727 61.727 62.391 -0.664 RESID 570 (S): CB 62.752 62.752 63.015 -0.263 RESID 570 (S): H 8.880 8.880 8.458 0.422 RESID 571 (E): N 122.935 122.935 121.810 1.125 RESID 571 (E): HA 4.151 4.151 3.983 0.168 RESID 571 (E): C 178.900 178.900 179.259 -0.359 RESID 571 (E): CA 59.404 59.404 59.303 0.101 RESID 571 (E): CB 29.340 29.340 29.714 -0.374 RESID 571 (E): H 8.251 8.251 7.694 0.557 RESID 572 (L): N 123.239 123.239 121.235 2.004 RESID 572 (L): HA 4.040 4.040 4.046 -0.006 RESID 572 (L): C 178.222 178.222 178.468 -0.246 RESID 572 (L): CA 58.316 58.316 57.992 0.324 RESID 572 (L): CB 41.446 41.446 41.697 -0.251 RESID 572 (L): H 7.811 7.811 8.356 -0.545 RESID 573 (A): N 120.107 120.107 120.330 -0.223 RESID 573 (A): HA 3.704 3.704 4.118 -0.414 RESID 573 (A): C 180.552 180.552 179.988 0.564 RESID 573 (A): CA 55.596 55.596 55.296 0.300 RESID 573 (A): CB 19.404 19.404 18.319 1.085 RESID 573 (A): H 7.636 7.636 8.692 -1.056 RESID 574 (S): N 116.333 116.333 114.637 1.696 RESID 574 (S): HA 4.415 4.415 4.196 0.219 RESID 574 (S): C 177.418 177.418 176.682 0.736 RESID 574 (S): CA 61.750 61.750 62.265 -0.515 RESID 574 (S): CB 62.688 62.688 62.757 -0.069 RESID 574 (S): H 8.675 8.675 8.690 -0.015 RESID 575 (T): N 120.659 120.659 117.648 3.011 RESID 575 (T): HA 4.001 4.001 3.971 0.030 RESID 575 (T): C 177.033 177.033 176.501 0.532 RESID 575 (T): CA 66.835 66.835 66.694 0.142 RESID 575 (T): CB 68.384 68.384 68.502 -0.118 RESID 575 (T): H 8.870 8.870 8.007 0.863 RESID 576 (G): N 108.168 108.168 109.140 -0.972 RESID 576 (G): C 174.221 174.221 175.841 -1.620 RESID 576 (G): CA 47.808 47.808 47.061 0.747 RESID 576 (G): H 8.687 8.687 7.751 0.936 RESID 577 (S): N 118.111 118.111 117.188 0.923 RESID 577 (S): HA 3.889 3.889 3.868 0.021 RESID 577 (S): C 174.830 174.830 176.557 -1.727 RESID 577 (S): CA 63.606 63.606 61.338 2.268 RESID 577 (S): CB 62.564 62.564 62.652 -0.088 RESID 577 (S): H 8.314 8.314 7.608 0.706 RESID 578 (L): N 122.532 122.532 120.484 2.048 RESID 578 (L): HA 3.785 3.785 4.052 -0.267 RESID 578 (L): C 179.351 179.351 179.220 0.131 RESID 578 (L): CA 58.109 58.109 57.317 0.792 RESID 578 (L): CB 41.837 41.837 41.264 0.573 RESID 578 (L): H 7.841 7.841 7.517 0.324 RESID 579 (V): N 122.455 122.455 118.580 3.875 RESID 579 (V): CA 59.949 59.949 65.762 -5.813 RESID 579 (V): CB 31.167 31.167 31.232 -0.065 RESID 579 (V): H 8.789 8.789 7.155 1.634 RESID 582 (R): HA 3.694 3.694 4.107 -0.413 RESID 582 (R): C 170.822 170.822 177.988 -7.166 RESID 582 (R): CA 58.211 58.211 59.219 -1.008 RESID 582 (R): CB 30.031 30.031 30.189 -0.158 RESID 583 (L): N 118.579 118.579 116.422 2.157 RESID 583 (L): CA 58.995 58.995 57.164 1.831 RESID 583 (L): CB 42.668 42.668 42.002 0.666 RESID 583 (L): H 7.100 7.100 7.744 -0.644 RESID 585 (F): C 176.850 176.850 173.824 3.026 RESID 585 (F): CA 54.882 54.882 58.250 -3.368 RESID 585 (F): CB 41.019 41.019 39.676 1.343 RESID 586 (L): N 122.944 122.944 127.571 -4.627 RESID 586 (L): CA 55.891 55.891 54.792 1.099 RESID 586 (L): CB 42.021 42.021 42.831 -0.811 RESID 586 (L): H 8.147 8.147 7.575 0.572 RESID 587 (E): HA 4.213 4.213 3.852 0.361 RESID 587 (E): C 176.917 176.917 176.449 0.468 RESID 587 (E): CA 57.437 57.437 57.823 -0.386 RESID 587 (E): CB 30.047 30.047 29.664 0.383 RESID 588 (Q): N 120.604 120.604 116.930 3.674 RESID 588 (Q): CA 57.300 57.300 56.282 1.018 RESID 588 (Q): CB 30.196 30.196 28.971 1.226 RESID 588 (Q): H 8.402 8.402 7.907 0.495 RESID 589 (T): HA 4.167 4.167 4.368 -0.201 RESID 589 (T): C 174.851 174.851 174.688 0.163 RESID 589 (T): CA 62.959 62.959 62.136 0.823 RESID 589 (T): CB 69.693 69.693 69.059 0.634 RESID 590 (I): N 123.158 123.158 115.994 7.164 RESID 590 (I): CA 61.524 61.524 59.534 1.990 RESID 590 (I): CB 38.402 38.402 38.430 -0.028 RESID 590 (I): H 8.028 8.028 7.364 0.664 RESID 591 (A): HA 4.180 4.180 4.134 0.046 RESID 591 (A): C 178.457 178.457 178.413 0.044 RESID 591 (A): CA 53.569 53.569 54.181 -0.612 RESID 591 (A): CB 18.733 18.733 18.453 0.280 RESID 592 (S): N 113.507 113.507 112.944 0.563 RESID 592 (S): HA 4.290 4.290 4.320 -0.030 RESID 592 (S): C 174.913 174.913 174.911 0.002 RESID 592 (S): CA 58.992 58.992 59.156 -0.164 RESID 592 (S): CB 63.550 63.550 63.197 0.353 RESID 592 (S): H 7.946 7.946 8.380 -0.434 N HA C CA CB H RESID 431 (A): -3.381 0.264 -0.610 -0.822 0.311 0.123 RESID 432 (V): 4.746 0.051 0.999 -1.308 0.803 0.437 RESID 433 (Q): 2.981 ----- ----- 0.869 -1.950 0.305 RESID 435 (S): ----- -0.156 3.456 0.315 0.090 ----- RESID 436 (E): -0.281 -0.033 0.862 -0.093 0.969 0.072 RESID 437 (L): -0.005 ----- ----- 1.395 0.469 -0.126 RESID 440 (R): ----- -0.642 -1.982 1.445 0.930 ----- RESID 441 (Q): -1.628 -0.645 0.440 0.499 -0.911 -0.282 RESID 442 (A): -2.429 0.005 2.190 -0.203 0.400 0.173 RESID 443 (I): 5.040 -0.155 -0.066 1.685 0.283 0.406 RESID 444 (F): -0.275 0.166 0.308 -2.842 0.249 0.619 RESID 445 (E): -4.322 0.407 0.559 -1.356 -0.467 0.778 RESID 446 (T): 1.790 0.133 -0.622 -0.117 -0.380 0.525 RESID 447 (L): 0.468 -0.157 0.514 1.022 1.290 0.998 RESID 448 (V): -9.936 0.279 -0.365 -1.968 -1.181 -0.154 RESID 449 (A): 2.788 0.214 1.783 -0.186 0.320 -1.251 RESID 450 (K): -1.630 0.051 0.874 -0.874 -0.896 0.480 RESID 451 (G): 1.177 ----- -2.405 0.698 ----- 0.263 RESID 452 (R): 2.395 -0.155 1.343 1.858 0.560 0.375 RESID 453 (E): -0.383 -0.022 0.220 0.166 0.440 0.335 RESID 454 (L): 1.022 0.087 -0.614 0.516 0.572 0.046 RESID 455 (L): -1.874 0.104 0.256 -0.019 1.665 0.022 RESID 456 (A): 5.348 0.085 -0.296 0.500 0.200 1.329 RESID 457 (C): -7.269 1.012 -1.522 -3.580 -0.084 -0.930 RESID 458 (D): -4.012 0.066 -0.059 1.693 1.119 -1.259 RESID 459 (R): -1.368 0.515 1.191 0.393 1.475 0.521 RESID 460 (V): 3.134 0.749 2.022 0.986 -0.384 1.027 RESID 461 (I): -9.739 0.880 0.269 -1.661 1.391 0.690 RESID 462 (V): -5.497 -0.170 -1.034 1.499 -0.734 -0.795 RESID 463 (Y): 8.490 -0.422 -0.980 -0.058 -0.487 1.409 RESID 464 (A): 3.683 -0.396 0.852 0.567 2.153 0.260 RESID 465 (F): -0.059 0.158 0.944 -2.076 1.154 -0.964 RESID 466 (D): -0.929 -0.080 1.316 -0.330 -2.513 -0.358 RESID 467 (D): -4.125 -0.544 -0.100 0.038 -0.680 -0.585 RESID 468 (N): -0.283 0.033 -0.673 -0.354 1.761 -0.140 RESID 469 (Y): -2.125 -0.826 1.082 2.762 -2.233 0.346 RESID 470 (V): 4.444 -0.293 ----- 2.085 -2.659 1.093 RESID 471 (G): ----- ----- -2.227 -0.449 ----- ----- RESID 472 (T): 2.552 0.522 0.633 -0.886 0.286 0.124 RESID 473 (V): -2.246 0.518 0.180 -0.980 -0.522 -0.156 RESID 474 (V): -3.978 0.436 1.805 0.966 -0.292 -0.081 RESID 475 (A): -1.214 -0.074 0.022 0.113 2.350 0.220 RESID 476 (E): 0.174 0.562 -1.364 -0.588 2.674 -0.056 RESID 477 (S): 0.127 -0.083 1.001 -1.381 -1.653 0.431 RESID 478 (V): 8.347 0.554 -2.225 -0.382 0.871 0.699 RESID 479 (A): 1.862 -0.074 -0.318 0.050 0.097 0.147 RESID 480 (E): 1.365 -0.013 0.427 0.782 0.528 0.062 RESID 481 (G): -0.966 ----- 0.401 0.589 ----- 0.002 RESID 482 (W): -2.310 0.259 ----- -0.463 -0.215 -0.143 RESID 483 (P): ----- -0.143 0.069 0.633 0.750 ----- RESID 484 (Q): -0.869 0.521 1.213 0.251 -1.143 0.112 RESID 485 (A): 7.822 -0.194 -0.865 -0.909 0.656 3.733 RESID 486 (R): 1.673 -0.761 0.992 2.235 2.133 -0.677 RESID 487 (D): 8.167 -0.474 0.998 3.391 -0.735 0.705 RESID 488 (Q): 1.087 -0.458 0.658 2.638 -2.547 0.100 RESID 489 (V): 1.756 0.406 2.386 1.516 -0.522 -0.043 RESID 490 (I): 0.106 0.159 0.063 -0.124 1.940 1.136 RESID 491 (E): 3.592 0.071 -0.424 0.370 -2.112 0.675 RESID 492 (D): 6.456 0.196 ----- -1.383 1.179 1.021 RESID 493 (P): ----- 0.004 0.228 0.769 3.313 ----- RESID 494 (C): -1.089 -0.380 0.691 -1.659 4.740 0.732 RESID 495 (F): -1.717 -0.279 -1.351 3.325 -0.483 -1.368 RESID 496 (R): -0.503 0.226 1.701 0.188 1.504 3.000 RESID 497 (E): -2.338 -0.081 0.482 1.156 0.322 -0.015 RESID 498 (H): -5.340 0.047 ----- -1.970 0.432 0.520 RESID 499 (W): ----- 0.815 -1.088 -2.287 5.375 ----- RESID 500 (V): -0.107 0.039 0.067 0.528 -0.710 0.382 RESID 501 (E): -2.280 0.237 -0.132 -0.791 -0.720 -0.287 RESID 502 (A): -0.655 0.011 1.563 -0.052 0.355 0.100 RESID 503 (Y): -0.695 -0.054 -0.420 4.128 1.123 0.105 RESID 504 (R): 4.004 -0.184 -0.051 0.934 1.170 0.792 RESID 505 (Q): -2.135 -0.036 -0.363 0.097 -0.153 0.026 RESID 506 (G): -0.428 ----- 0.099 0.978 ----- -0.458 RESID 507 (R): 3.661 -0.835 -5.070 2.893 -1.895 0.098 RESID 508 (I): 5.177 0.360 1.835 0.058 0.659 -0.807 RESID 509 (Q): 3.610 0.363 0.051 -0.618 -0.043 0.225 RESID 510 (A): 3.916 -0.866 -1.024 0.261 0.001 0.371 RESID 511 (T): -0.106 -0.122 -0.348 0.994 -0.450 0.336 RESID 512 (T): 6.958 0.670 -1.461 -2.330 0.333 0.459 RESID 513 (D): -6.004 0.020 1.986 0.011 1.428 -0.708 RESID 514 (I): 1.017 -0.353 -0.605 -0.270 0.789 0.502 RESID 515 (F): -1.554 0.112 -0.080 -1.674 -1.125 0.132 RESID 516 (K): 3.950 0.306 -0.612 -1.409 -0.302 -0.692 RESID 517 (A): -0.101 0.018 0.280 -0.120 0.859 0.265 RESID 518 (G): -2.067 ----- 0.121 1.621 ----- -0.033 RESID 519 (L): 0.181 0.151 -0.309 -0.674 3.490 -0.049 RESID 520 (T): -8.640 0.156 ----- -1.853 1.541 -1.798 RESID 521 (E): -1.168 -0.158 -1.991 -0.456 0.596 -1.487 RESID 522 (C): 4.008 -0.288 0.483 0.233 6.449 -0.239 RESID 523 (H): -4.546 -0.467 0.825 -0.401 -0.472 -0.894 RESID 524 (L): -0.541 0.243 1.579 0.396 0.132 0.120 RESID 525 (N): 4.668 0.052 0.867 0.914 0.031 1.377 RESID 526 (Q): -3.164 0.098 -1.205 -0.880 -0.960 -0.364 RESID 527 (L): -3.077 -0.173 0.652 0.407 0.439 -0.816 RESID 528 (R): 0.157 0.218 ----- -0.118 0.246 0.737 RESID 529 (P): ----- 0.111 -0.309 0.897 -0.348 ----- RESID 530 (L): -3.533 -0.215 -0.358 -0.291 0.828 -0.772 RESID 531 (K): -1.877 -0.016 -2.330 0.766 -1.511 0.654 RESID 532 (V): -2.579 -0.754 -1.378 0.421 1.254 -0.924 RESID 533 (R): -5.172 -0.230 -0.857 -1.308 0.830 0.958 RESID 534 (A): 0.466 -0.527 1.605 -0.386 4.049 0.494 RESID 535 (N): 0.642 1.055 -2.257 -1.461 1.252 0.365 RESID 536 (L): -4.476 -0.093 -0.117 1.058 -1.597 0.576 RESID 537 (V): 4.339 -0.176 0.627 2.687 1.458 1.123 RESID 538 (V): -6.868 0.932 ----- -1.656 -1.658 -0.232 RESID 539 (P): ----- 0.205 0.071 -0.020 2.372 ----- RESID 540 (M): -7.117 -0.510 -0.914 2.186 1.274 0.010 RESID 541 (V): 2.726 -0.143 -0.646 0.477 -0.326 -0.326 RESID 542 (I): -2.210 -0.132 0.486 0.689 0.187 -0.539 RESID 543 (D): 5.894 -0.112 0.053 0.172 0.535 1.424 RESID 544 (D): 0.980 -0.103 -0.129 0.200 1.481 0.110 RESID 545 (Q): 0.650 -0.007 0.056 -0.486 -0.858 -0.446 RESID 546 (L): -3.085 0.093 -2.323 -0.217 0.883 0.357 RESID 547 (F): 6.647 -0.125 1.583 1.053 0.177 0.997 RESID 548 (G): -0.602 ----- -1.881 1.542 ----- 0.688 RESID 549 (L): -1.482 0.013 0.502 -2.108 -1.952 1.316 RESID 550 (L): 0.676 0.284 0.673 0.403 -1.185 0.979 RESID 551 (I): -2.955 0.283 0.235 0.689 0.538 0.479 RESID 552 (A): 1.505 0.827 2.482 -0.503 1.354 1.551 RESID 553 (H): -0.779 1.178 1.882 -2.716 2.982 1.136 RESID 554 (Q): 4.561 0.097 -1.388 0.502 1.559 0.431 RESID 555 (A): 6.055 0.450 0.653 -0.285 1.281 2.935 RESID 556 (S): -1.675 -0.246 0.897 0.931 -0.550 0.345 RESID 557 (E): -0.905 ----- ----- 0.263 -0.365 -0.663 RESID 558 (P): ----- -0.309 -1.163 -0.627 0.726 ----- RESID 559 (R): 2.744 -0.470 -2.078 0.395 0.200 -0.281 RESID 560 (Q): 2.202 0.567 0.805 -0.756 -1.555 -0.115 RESID 561 (W): 6.502 -0.387 -0.121 0.607 -0.799 0.939 RESID 562 (Q): 0.067 0.253 -0.023 -0.913 1.064 1.128 RESID 563 (E): 2.463 -0.156 -0.194 1.522 -0.314 0.261 RESID 564 (I): -3.280 0.463 -0.494 -1.117 0.375 0.312 RESID 565 (E): 1.750 -0.023 -1.291 -0.598 0.624 -0.935 RESID 566 (I): -0.715 -0.588 0.382 3.012 1.832 0.493 RESID 567 (D): -0.125 0.112 0.679 0.139 -0.000 0.531 RESID 568 (Q): -0.516 0.182 0.518 0.495 1.063 0.572 RESID 569 (F): 4.384 0.225 -0.871 -0.772 2.131 0.837 RESID 570 (S): -1.428 0.240 0.455 -0.664 -0.263 0.422 RESID 571 (E): 1.125 0.168 -0.359 0.101 -0.374 0.557 RESID 572 (L): 2.004 -0.006 -0.246 0.324 -0.251 -0.545 RESID 573 (A): -0.223 -0.414 0.564 0.300 1.085 -1.056 RESID 574 (S): 1.696 0.219 0.736 -0.515 -0.069 -0.015 RESID 575 (T): 3.011 0.030 0.532 0.142 -0.118 0.863 RESID 576 (G): -0.972 ----- -1.620 0.747 ----- 0.936 RESID 577 (S): 0.923 0.021 -1.727 2.268 -0.088 0.706 RESID 578 (L): 2.048 -0.267 0.131 0.792 0.573 0.324 RESID 579 (V): 3.875 ----- ----- -5.813 -0.065 1.634 RESID 582 (R): ----- -0.413 -7.166 -1.008 -0.158 ----- RESID 583 (L): 2.157 ----- ----- 1.831 0.666 -0.644 RESID 585 (F): ----- ----- 3.026 -3.368 1.343 ----- RESID 586 (L): -4.627 ----- ----- 1.099 -0.811 0.572 RESID 587 (E): ----- 0.361 0.468 -0.386 0.383 ----- RESID 588 (Q): 3.674 ----- ----- 1.018 1.226 0.495 RESID 589 (T): ----- -0.201 0.163 0.823 0.634 ----- RESID 590 (I): 7.164 ----- ----- 1.990 -0.028 0.664 RESID 591 (A): ----- 0.046 0.044 -0.612 0.280 ----- RESID 592 (S): 0.563 -0.030 0.002 -0.164 0.353 -0.434 DATA CS_STAT_INFO N RMS: 3.708 ppm Count: 143 Average Difference: -0.340 +/- 3.706 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 152 Average Difference: -0.029 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.348 ppm Count: 141 Average Difference: 0.007 +/- 1.352 ppm DATA CS_STAT_INFO CA RMS: 1.387 ppm Count: 157 Average Difference: -0.086 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 1.461 ppm Count: 150 Average Difference: -0.410 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.828 ppm Count: 143 Average Difference: -0.249 +/- 0.793 ppm