For BMRB entry 18053: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 125.528 -0.348 RESID 450 (A): HA 4.706 4.706 4.496 0.210 RESID 450 (A): C 177.226 177.226 176.971 0.255 RESID 450 (A): CA 52.757 52.757 51.849 0.908 RESID 450 (A): CB 20.411 20.411 18.302 2.109 RESID 450 (A): H 8.484 8.484 8.814 -0.330 RESID 451 (S): N 115.714 115.714 119.888 -4.174 RESID 451 (S): HA 4.513 4.513 4.346 0.167 RESID 451 (S): C 174.742 174.742 174.999 -0.257 RESID 451 (S): CA 58.516 58.516 58.824 -0.308 RESID 451 (S): CB 64.159 64.159 62.029 2.130 RESID 451 (S): H 8.487 8.487 8.116 0.371 RESID 452 (G): N 111.509 111.509 115.765 -4.256 RESID 452 (G): C 174.401 174.401 174.978 -0.577 RESID 452 (G): CA 45.059 45.059 45.398 -0.339 RESID 452 (G): H 8.198 8.198 8.410 -0.212 RESID 453 (S): N 116.191 116.191 115.166 1.025 RESID 453 (S): HA 4.364 4.364 4.293 0.071 RESID 453 (S): C 173.432 173.432 174.709 -1.277 RESID 453 (S): CA 59.744 59.744 60.382 -0.638 RESID 453 (S): CB 64.335 64.335 63.986 0.349 RESID 453 (S): H 8.494 8.494 8.003 0.491 RESID 454 (V): N 121.656 121.656 120.379 1.277 RESID 454 (V): HA 5.035 5.035 4.450 0.585 RESID 454 (V): C 174.606 174.606 175.623 -1.017 RESID 454 (V): CA 61.055 61.055 62.786 -1.731 RESID 454 (V): CB 32.503 32.503 32.896 -0.393 RESID 454 (V): H 7.830 7.830 7.821 0.009 RESID 455 (S): N 119.323 119.323 119.864 -0.541 RESID 455 (S): HA 4.672 4.672 4.813 -0.141 RESID 455 (S): C 174.426 174.426 173.389 1.037 RESID 455 (S): CA 55.268 55.268 56.225 -0.957 RESID 455 (S): CB 65.162 65.162 65.722 -0.560 RESID 455 (S): H 9.065 9.065 8.862 0.203 RESID 456 (I): N 119.468 119.468 121.250 -1.782 RESID 456 (I): HA 4.180 4.180 4.199 -0.019 RESID 456 (I): C 175.506 175.506 176.342 -0.836 RESID 456 (I): CA 61.328 61.328 61.143 0.185 RESID 456 (I): CB 37.962 37.962 36.204 1.758 RESID 456 (I): H 8.295 8.295 8.537 -0.242 RESID 457 (E): N 129.726 129.726 130.095 -0.369 RESID 457 (E): HA 4.228 4.228 4.379 -0.151 RESID 457 (E): C 175.179 175.179 176.006 -0.827 RESID 457 (E): CA 55.432 55.432 56.878 -1.446 RESID 457 (E): CB 30.142 30.142 32.215 -2.074 RESID 457 (E): H 8.393 8.393 8.637 -0.244 RESID 458 (E): N 117.076 117.076 116.128 0.948 RESID 458 (E): HA 4.168 4.168 4.705 -0.537 RESID 458 (E): C 174.701 174.701 174.644 0.057 RESID 458 (E): CA 56.906 56.906 54.806 2.100 RESID 458 (E): CB 31.848 31.848 33.632 -1.784 RESID 458 (E): H 7.489 7.489 7.826 -0.337 RESID 459 (I): N 122.183 122.183 119.564 2.619 RESID 459 (I): HA 3.764 3.764 3.945 -0.181 RESID 459 (I): C 174.169 174.169 174.403 -0.234 RESID 459 (I): CA 59.526 59.526 59.456 0.070 RESID 459 (I): CB 40.309 40.309 41.669 -1.360 RESID 459 (I): H 8.126 8.126 8.256 -0.130 RESID 460 (D): N 123.205 123.205 124.114 -0.909 RESID 460 (D): HA 4.183 4.183 4.270 -0.087 RESID 460 (D): C 178.318 178.318 177.592 0.726 RESID 460 (D): CA 53.930 53.930 53.487 0.443 RESID 460 (D): CB 42.807 42.807 42.237 0.570 RESID 460 (D): H 6.704 6.704 7.314 -0.610 RESID 461 (L): N 128.551 128.551 119.061 9.490 RESID 461 (L): HA 4.064 4.064 4.144 -0.080 RESID 461 (L): C 177.513 177.513 177.240 0.273 RESID 461 (L): CA 57.124 57.124 57.126 -0.002 RESID 461 (L): CB 41.237 41.237 42.087 -0.850 RESID 461 (L): H 9.012 9.012 8.116 0.896 RESID 462 (E): N 115.101 115.101 116.027 -0.926 RESID 462 (E): HA 4.283 4.283 4.885 -0.602 RESID 462 (E): C 177.062 177.062 176.571 0.491 RESID 462 (E): CA 55.759 55.759 55.537 0.222 RESID 462 (E): CB 29.569 29.569 30.884 -1.315 RESID 462 (E): H 7.588 7.588 7.947 -0.359 RESID 463 (G): N 106.299 106.299 107.033 -0.734 RESID 463 (G): C 174.824 174.824 174.887 -0.063 RESID 463 (G): CA 46.806 46.806 45.202 1.604 RESID 463 (G): H 7.372 7.372 7.780 -0.408 RESID 464 (K): N 118.744 118.744 117.798 0.946 RESID 464 (K): HA 4.562 4.562 4.280 0.282 RESID 464 (K): C 177.076 177.076 175.519 1.557 RESID 464 (K): CA 59.963 59.963 56.573 3.390 RESID 464 (K): CB 33.111 33.111 33.170 -0.059 RESID 464 (K): H 9.547 9.547 8.004 1.543 RESID 465 (F): N 109.125 109.125 112.015 -2.890 RESID 465 (F): HA 5.514 5.514 5.082 0.432 RESID 465 (F): C 174.183 174.183 173.341 0.842 RESID 465 (F): CA 56.632 56.632 55.149 1.483 RESID 465 (F): CB 40.599 40.599 40.741 -0.142 RESID 465 (F): H 6.740 6.740 6.955 -0.215 RESID 466 (V): N 119.579 119.579 119.199 0.380 RESID 466 (V): HA 3.709 3.709 4.056 -0.347 RESID 466 (V): C 172.668 172.668 174.197 -1.529 RESID 466 (V): CA 62.692 62.692 60.997 1.695 RESID 466 (V): CB 36.215 36.215 34.320 1.895 RESID 466 (V): H 7.628 7.628 8.633 -1.005 RESID 467 (Q): N 126.831 126.831 124.556 2.275 RESID 467 (Q): HA 5.449 5.449 5.087 0.362 RESID 467 (Q): C 174.797 174.797 174.295 0.502 RESID 467 (Q): CA 54.121 54.121 54.429 -0.308 RESID 467 (Q): CB 34.623 34.623 31.310 3.313 RESID 467 (Q): H 8.392 8.392 8.599 -0.207 RESID 468 (L): N 123.018 123.018 127.142 -4.124 RESID 468 (L): HA 5.422 5.422 5.275 0.147 RESID 468 (L): C 175.588 175.588 175.796 -0.208 RESID 468 (L): CA 52.702 52.702 53.618 -0.916 RESID 468 (L): CB 45.046 45.046 45.270 -0.224 RESID 468 (L): H 9.103 9.103 8.963 0.140 RESID 469 (K): N 118.983 118.983 120.138 -1.155 RESID 469 (K): HA 4.852 4.852 4.839 0.013 RESID 469 (K): C 173.309 173.309 174.494 -1.185 RESID 469 (K): CA 54.994 54.994 54.845 0.149 RESID 469 (K): CB 38.246 38.246 36.136 2.110 RESID 469 (K): H 8.496 8.496 8.634 -0.138 RESID 470 (N): N 121.758 121.758 124.883 -3.125 RESID 470 (N): HA 4.788 4.788 5.094 -0.306 RESID 470 (N): C 174.496 174.496 175.077 -0.581 RESID 470 (N): CA 51.119 51.119 52.193 -1.074 RESID 470 (N): CB 37.559 37.559 39.348 -1.789 RESID 470 (N): H 8.283 8.283 8.805 -0.522 RESID 471 (N): N 122.422 122.422 124.326 -1.904 RESID 471 (N): HA 4.588 4.588 4.687 -0.099 RESID 471 (N): C 174.810 174.810 175.255 -0.445 RESID 471 (N): CA 53.985 53.985 53.918 0.067 RESID 471 (N): CB 39.600 39.600 39.155 0.445 RESID 471 (N): H 8.681 8.681 8.575 0.106 RESID 472 (S): N 116.446 116.446 116.167 0.279 RESID 472 (S): HA 4.719 4.719 4.506 0.213 RESID 472 (S): C 172.804 172.804 174.605 -1.801 RESID 472 (S): CA 57.288 57.288 57.991 -0.703 RESID 472 (S): CB 66.241 66.241 64.580 1.661 RESID 472 (S): H 8.370 8.370 7.736 0.634 RESID 473 (D): N 117.706 117.706 122.201 -4.495 RESID 473 (D): HA 4.474 4.474 4.705 -0.231 RESID 473 (D): C 175.343 175.343 175.610 -0.267 RESID 473 (D): CA 53.521 53.521 54.653 -1.132 RESID 473 (D): CB 40.322 40.322 40.843 -0.521 RESID 473 (D): H 8.254 8.254 8.564 -0.310 RESID 474 (K): N 120.209 120.209 119.494 0.715 RESID 474 (K): HA 4.569 4.569 4.569 0.000 RESID 474 (K): C 175.397 175.397 174.593 0.804 RESID 474 (K): CA 54.012 54.012 54.200 -0.188 RESID 474 (K): CB 35.383 35.383 34.539 0.844 RESID 474 (K): H 8.305 8.305 7.383 0.922 RESID 475 (D): N 124.993 124.993 121.035 3.958 RESID 475 (D): HA 3.975 3.975 4.464 -0.489 RESID 475 (D): C 174.810 174.810 176.173 -1.363 RESID 475 (D): CA 54.995 54.995 55.278 -0.283 RESID 475 (D): CB 40.364 40.364 40.746 -0.382 RESID 475 (D): H 8.722 8.722 8.472 0.250 RESID 476 (Q): N 120.549 120.549 126.186 -5.637 RESID 476 (Q): HA 4.436 4.436 4.300 0.136 RESID 476 (Q): C 174.019 174.019 175.066 -1.047 RESID 476 (Q): CA 53.138 53.138 54.817 -1.679 RESID 476 (Q): CB 31.466 31.466 29.075 2.392 RESID 476 (Q): H 7.878 7.878 8.312 -0.434 RESID 477 (S): N 121.537 121.537 121.355 0.182 RESID 477 (S): HA 4.229 4.229 4.231 -0.002 RESID 477 (S): C 174.565 174.565 173.593 0.972 RESID 477 (S): CA 58.706 58.706 58.978 -0.272 RESID 477 (S): CB 62.965 62.965 63.129 -0.164 RESID 477 (S): H 8.748 8.748 8.613 0.135 RESID 478 (L): N 127.751 127.751 125.800 1.951 RESID 478 (L): HA 2.631 2.631 4.396 -1.765 RESID 478 (L): C 176.789 176.789 176.882 -0.093 RESID 478 (L): CA 52.102 52.102 53.475 -1.373 RESID 478 (L): CB 42.343 42.343 44.466 -2.123 RESID 478 (L): H 7.856 7.856 7.659 0.197 RESID 479 (G): N 107.525 107.525 110.500 -2.975 RESID 479 (G): C 176.653 176.653 175.313 1.340 RESID 479 (G): CA 48.062 48.062 45.877 2.185 RESID 479 (G): H 7.728 7.728 8.524 -0.796 RESID 480 (N): N 117.059 117.059 119.729 -2.670 RESID 480 (N): HA 4.255 4.255 4.584 -0.329 RESID 480 (N): C 174.961 174.961 175.356 -0.395 RESID 480 (N): CA 56.360 56.360 54.914 1.446 RESID 480 (N): CB 37.416 37.416 38.728 -1.312 RESID 480 (N): H 7.552 7.552 8.709 -1.157 RESID 481 (W): N 122.166 122.166 118.458 3.708 RESID 481 (W): HA 4.477 4.477 4.752 -0.275 RESID 481 (W): C 175.575 175.575 175.927 -0.352 RESID 481 (W): CA 58.762 58.762 58.823 -0.061 RESID 481 (W): CB 28.041 28.041 29.946 -1.905 RESID 481 (W): H 8.914 8.914 7.885 1.029 RESID 482 (R): N 116.480 116.480 117.135 -0.655 RESID 482 (R): HA 5.968 5.968 5.411 0.557 RESID 482 (R): C 175.807 175.807 174.822 0.985 RESID 482 (R): CA 54.121 54.121 54.916 -0.795 RESID 482 (R): CB 35.124 35.124 34.191 0.933 RESID 482 (R): H 9.147 9.147 8.908 0.239 RESID 483 (I): N 119.579 119.579 124.523 -4.944 RESID 483 (I): HA 4.985 4.985 5.027 -0.042 RESID 483 (I): C 175.670 175.670 175.906 -0.236 RESID 483 (I): CA 60.400 60.400 60.524 -0.124 RESID 483 (I): CB 40.227 40.227 38.841 1.386 RESID 483 (I): H 9.000 9.000 8.651 0.349 RESID 484 (K): N 124.737 124.737 128.935 -4.198 RESID 484 (K): HA 5.463 5.463 4.920 0.543 RESID 484 (K): C 175.575 175.575 175.889 -0.314 RESID 484 (K): CA 54.613 54.613 55.829 -1.216 RESID 484 (K): CB 35.041 35.041 32.257 2.784 RESID 484 (K): H 9.678 9.678 8.666 1.012 RESID 485 (R): N 124.090 124.090 128.399 -4.309 RESID 485 (R): HA 5.525 5.525 4.829 0.696 RESID 485 (R): C 174.155 174.155 175.156 -1.001 RESID 485 (R): CA 53.903 53.903 55.082 -1.179 RESID 485 (R): H 9.314 9.314 8.879 0.435 RESID 486 (Q): N 126.576 126.576 126.420 0.156 RESID 486 (Q): HA 4.842 4.842 4.734 0.108 RESID 486 (Q): C 174.991 174.991 174.371 0.620 RESID 486 (Q): CA 54.831 54.831 54.188 0.644 RESID 486 (Q): CB 31.465 31.465 29.970 1.495 RESID 486 (Q): H 8.831 8.831 8.780 0.051 RESID 487 (V): N 126.712 126.712 125.231 1.481 RESID 487 (V): HA 4.266 4.266 4.365 -0.099 RESID 487 (V): C 175.916 175.916 177.341 -1.425 RESID 487 (V): CA 61.820 61.820 61.581 0.239 RESID 487 (V): CB 32.803 32.803 32.956 -0.152 RESID 487 (V): H 8.786 8.786 8.548 0.238 RESID 488 (L): N 127.274 127.274 125.523 1.751 RESID 488 (L): HA 4.085 4.085 4.267 -0.182 RESID 488 (L): C 177.158 177.158 178.502 -1.344 RESID 488 (L): CA 56.906 56.906 57.580 -0.673 RESID 488 (L): CB 41.374 41.374 41.574 -0.200 RESID 488 (L): H 8.316 8.316 8.499 -0.183 RESID 489 (E): N 119.647 119.647 118.438 1.209 RESID 489 (E): HA 4.112 4.112 4.175 -0.063 RESID 489 (E): C 176.230 176.230 177.308 -1.078 RESID 489 (E): CA 57.015 57.015 57.233 -0.218 RESID 489 (E): CB 28.149 28.149 29.621 -1.472 RESID 489 (E): H 8.636 8.636 8.323 0.313 RESID 490 (G): N 108.819 108.819 107.373 1.446 RESID 490 (G): C 173.568 173.568 173.423 0.145 RESID 490 (G): CA 44.773 44.773 44.944 -0.171 RESID 490 (G): H 8.160 8.160 7.870 0.290 RESID 491 (E): N 121.009 121.009 122.413 -1.404 RESID 491 (E): HA 4.323 4.323 4.404 -0.081 RESID 491 (E): C 175.725 175.725 175.153 0.572 RESID 491 (E): CA 56.196 56.196 55.313 0.883 RESID 491 (E): CB 30.865 30.865 29.431 1.434 RESID 491 (E): H 8.320 8.320 8.332 -0.012 RESID 492 (E): N 123.426 123.426 123.622 -0.196 RESID 492 (E): HA 5.054 5.054 5.275 -0.221 RESID 492 (E): C 175.930 175.930 175.720 0.210 RESID 492 (E): CA 55.650 55.650 54.834 0.816 RESID 492 (E): CB 32.312 32.312 32.007 0.305 RESID 492 (E): H 8.594 8.594 8.515 0.078 RESID 493 (I): N 119.732 119.732 118.478 1.254 RESID 493 (I): HA 4.788 4.788 4.787 0.001 RESID 493 (I): C 174.647 174.647 174.088 0.559 RESID 493 (I): CA 60.181 60.181 60.104 0.077 RESID 493 (I): CB 41.183 41.183 42.253 -1.070 RESID 493 (I): H 8.523 8.523 8.365 0.158 RESID 494 (A): N 122.166 122.166 125.498 -3.332 RESID 494 (A): HA 5.521 5.521 4.913 0.608 RESID 494 (A): C 174.606 174.606 176.177 -1.571 RESID 494 (A): CA 51.528 51.528 50.489 1.038 RESID 494 (A): CB 22.239 22.239 20.638 1.601 RESID 494 (A): H 8.741 8.741 8.382 0.359 RESID 495 (Y): N 126.729 126.729 126.825 -0.096 RESID 495 (Y): HA 3.094 3.094 3.385 -0.291 RESID 495 (Y): C 173.036 173.036 173.974 -0.938 RESID 495 (Y): CA 56.905 56.905 56.134 0.771 RESID 495 (Y): CB 40.269 40.269 38.205 2.064 RESID 495 (Y): H 8.462 8.462 8.498 -0.036 RESID 496 (K): N 128.108 128.108 127.313 0.795 RESID 496 (K): HA 4.822 4.822 4.331 0.491 RESID 496 (K): C 174.906 174.906 174.927 -0.021 RESID 496 (K): CA 53.739 53.739 55.142 -1.403 RESID 496 (K): CB 34.782 34.782 32.723 2.059 RESID 496 (K): H 7.010 7.010 7.236 -0.226 RESID 497 (F): N 125.299 125.299 123.371 1.928 RESID 497 (F): HA 3.932 3.932 4.018 -0.086 RESID 497 (F): C 177.990 177.990 175.954 2.036 RESID 497 (F): CA 59.007 59.007 58.199 0.808 RESID 497 (F): CB 40.981 40.981 40.103 0.878 RESID 497 (F): H 8.509 8.509 8.128 0.381 RESID 498 (T): N 116.191 116.191 112.432 3.759 RESID 498 (T): HA 4.417 4.417 4.706 -0.289 RESID 498 (T): CA 60.855 60.855 59.085 1.770 RESID 498 (T): CB 68.019 68.019 69.335 -1.316 RESID 498 (T): H 8.688 8.688 8.494 0.194 RESID 499 (P): HA 3.948 3.948 4.718 -0.770 RESID 499 (P): C 177.444 177.444 177.243 0.201 RESID 499 (P): CA 66.077 66.077 64.253 1.824 RESID 499 (P): CB 32.776 32.776 31.772 1.004 RESID 500 (K): N 113.552 113.552 116.128 -2.576 RESID 500 (K): HA 4.385 4.385 4.158 0.227 RESID 500 (K): C 176.325 176.325 176.197 0.128 RESID 500 (K): CA 54.995 54.995 56.846 -1.851 RESID 500 (K): CB 31.793 31.793 32.269 -0.476 RESID 500 (K): H 8.016 8.016 8.182 -0.166 RESID 501 (Y): N 121.860 121.860 121.124 0.736 RESID 501 (Y): HA 3.730 3.730 4.498 -0.768 RESID 501 (Y): C 174.838 174.838 173.820 1.018 RESID 501 (Y): CA 62.310 62.310 58.643 3.667 RESID 501 (Y): CB 38.781 38.781 39.950 -1.169 RESID 501 (Y): H 7.460 7.460 7.776 -0.316 RESID 502 (I): N 129.487 129.487 126.408 3.079 RESID 502 (I): HA 3.928 3.928 4.397 -0.469 RESID 502 (I): C 172.968 172.968 173.972 -1.004 RESID 502 (I): CA 59.308 59.308 59.453 -0.145 RESID 502 (I): CB 40.910 40.910 40.840 0.070 RESID 502 (I): H 7.168 7.168 7.781 -0.613 RESID 503 (L): N 128.278 128.278 127.906 0.372 RESID 503 (L): HA 4.493 4.493 4.568 -0.075 RESID 503 (L): C 175.834 175.834 175.269 0.565 RESID 503 (L): CA 51.965 51.965 52.846 -0.881 RESID 503 (L): CB 42.548 42.548 44.826 -2.278 RESID 503 (L): H 8.483 8.483 8.444 0.039 RESID 504 (R): N 129.589 129.589 122.379 7.210 RESID 504 (R): HA 3.743 3.743 4.670 -0.927 RESID 504 (R): C 175.233 175.233 176.197 -0.964 RESID 504 (R): CA 56.851 56.851 54.442 2.409 RESID 504 (R): CB 30.292 30.292 31.142 -0.850 RESID 504 (R): H 8.673 8.673 8.292 0.381 RESID 505 (A): N 123.205 123.205 124.276 -1.071 RESID 505 (A): HA 3.522 3.522 4.118 -0.596 RESID 505 (A): C 178.441 178.441 178.194 0.247 RESID 505 (A): CA 53.794 53.794 53.046 0.748 RESID 505 (A): CB 18.910 18.910 18.322 0.588 RESID 505 (A): H 8.564 8.564 8.473 0.091 RESID 506 (G): N 112.241 112.241 112.692 -0.451 RESID 506 (G): C 174.278 174.278 174.106 0.172 RESID 506 (G): CA 46.725 46.725 45.210 1.515 RESID 506 (G): H 7.381 7.381 8.543 -1.162 RESID 507 (Q): N 117.382 117.382 118.660 -1.278 RESID 507 (Q): HA 4.364 4.364 4.728 -0.364 RESID 507 (Q): C 173.937 173.937 174.507 -0.570 RESID 507 (Q): CA 54.558 54.558 54.056 0.502 RESID 507 (Q): CB 30.073 30.073 31.322 -1.249 RESID 507 (Q): H 7.996 7.996 7.652 0.344 RESID 508 (M): N 116.957 116.957 115.717 1.240 RESID 508 (M): HA 5.388 5.388 4.901 0.487 RESID 508 (M): C 175.807 175.807 173.947 1.860 RESID 508 (M): CA 54.067 54.067 54.654 -0.586 RESID 508 (M): CB 37.198 37.198 36.234 0.964 RESID 508 (M): H 8.092 8.092 8.276 -0.184 RESID 509 (V): N 119.340 119.340 121.322 -1.982 RESID 509 (V): HA 4.956 4.956 4.923 0.033 RESID 509 (V): C 172.217 172.217 174.307 -2.090 RESID 509 (V): CA 59.471 59.471 59.943 -0.472 RESID 509 (V): CB 33.676 33.676 35.608 -1.932 RESID 509 (V): H 8.534 8.534 8.347 0.187 RESID 510 (T): N 124.533 124.533 125.762 -1.229 RESID 510 (T): HA 4.586 4.586 4.964 -0.378 RESID 510 (T): C 172.215 172.215 173.600 -1.385 RESID 510 (T): CA 62.119 62.119 61.565 0.554 RESID 510 (T): CB 69.407 69.407 69.698 -0.292 RESID 510 (T): H 8.301 8.301 8.699 -0.398 RESID 511 (V): N 127.002 127.002 127.721 -0.719 RESID 511 (V): HA 4.596 4.596 4.721 -0.125 RESID 511 (V): C 176.667 176.667 175.459 1.208 RESID 511 (V): CA 61.382 61.382 62.128 -0.746 RESID 511 (V): CB 30.945 30.945 31.562 -0.617 RESID 511 (V): H 8.796 8.796 8.737 0.059 RESID 512 (W): N 131.479 131.479 129.381 2.098 RESID 512 (W): HA 5.338 5.338 5.326 0.012 RESID 512 (W): C 176.885 176.885 175.513 1.372 RESID 512 (W): CA 56.442 56.442 57.085 -0.643 RESID 512 (W): CB 30.701 30.701 31.433 -0.732 RESID 512 (W): H 9.924 9.924 9.150 0.774 RESID 513 (A): N 123.954 123.954 120.949 3.005 RESID 513 (A): HA 4.308 4.308 4.759 -0.451 RESID 513 (A): C 178.140 178.140 178.498 -0.358 RESID 513 (A): CA 52.211 52.211 50.739 1.472 RESID 513 (A): CB 18.745 18.745 20.354 -1.609 RESID 513 (A): H 9.048 9.048 8.549 0.499 RESID 514 (A): N 125.146 125.146 125.734 -0.588 RESID 514 (A): HA 3.951 3.951 4.128 -0.177 RESID 514 (A): C 179.519 179.519 178.942 0.577 RESID 514 (A): CA 54.804 54.804 54.800 0.004 RESID 514 (A): CB 18.582 18.582 19.101 -0.519 RESID 514 (A): H 8.341 8.341 8.350 -0.009 RESID 515 (G): N 103.388 103.388 104.428 -1.040 RESID 515 (G): C 174.674 174.674 174.784 -0.110 RESID 515 (G): CA 45.878 45.878 45.011 0.867 RESID 515 (G): H 7.996 7.996 7.953 0.043 RESID 516 (A): N 120.140 120.140 123.633 -3.493 RESID 516 (A): HA 4.344 4.344 4.519 -0.175 RESID 516 (A): C 177.690 177.690 178.078 -0.388 RESID 516 (A): CA 53.139 53.139 51.872 1.267 RESID 516 (A): CB 20.547 20.547 19.159 1.388 RESID 516 (A): H 7.474 7.474 7.202 0.272 RESID 517 (G): N 105.720 105.720 108.258 -2.538 RESID 517 (G): C 173.650 173.650 174.780 -1.130 RESID 517 (G): CA 46.014 46.014 45.556 0.458 RESID 517 (G): H 7.779 7.779 7.714 0.065 RESID 518 (V): N 121.537 121.537 120.161 1.376 RESID 518 (V): HA 3.585 3.585 4.049 -0.464 RESID 518 (V): C 174.851 174.851 175.330 -0.479 RESID 518 (V): CA 61.274 61.274 61.368 -0.094 RESID 518 (V): CB 33.376 33.376 32.695 0.681 RESID 518 (V): H 7.499 7.499 7.794 -0.295 RESID 519 (A): N 128.295 128.295 130.032 -1.737 RESID 519 (A): HA 4.192 4.192 4.356 -0.164 RESID 519 (A): C 176.680 176.680 176.534 0.146 RESID 519 (A): CA 51.283 51.283 51.361 -0.078 RESID 519 (A): CB 19.292 19.292 19.073 0.219 RESID 519 (A): H 7.960 7.960 8.065 -0.105 RESID 520 (H): N 122.643 122.643 124.332 -1.689 RESID 520 (H): HA 4.033 4.033 4.371 -0.338 RESID 520 (H): C 175.793 175.793 174.574 1.219 RESID 520 (H): CA 58.653 58.653 56.060 2.593 RESID 520 (H): CB 32.285 32.285 30.018 2.267 RESID 520 (H): H 8.394 8.394 8.901 -0.507 RESID 521 (S): N 121.247 121.247 124.267 -3.020 RESID 521 (S): HA 4.629 4.629 4.880 -0.251 RESID 521 (S): CA 55.843 55.843 55.787 0.056 RESID 521 (S): CB 62.367 62.367 63.241 -0.874 RESID 521 (S): H 8.569 8.569 8.399 0.170 RESID 522 (P): HA 4.002 4.002 4.917 -0.915 RESID 522 (P): CA 62.244 62.244 62.174 0.070 RESID 522 (P): CB 30.931 30.931 31.525 -0.594 RESID 523 (P): HA 4.672 4.672 4.899 -0.228 RESID 523 (P): C 177.786 177.786 177.534 0.252 RESID 523 (P): CA 64.003 64.003 63.336 0.667 RESID 523 (P): CB 34.905 34.905 32.872 2.033 RESID 524 (S): N 117.212 117.212 117.522 -0.310 RESID 524 (S): HA 4.678 4.678 4.508 0.170 RESID 524 (S): C 174.851 174.851 174.287 0.564 RESID 524 (S): CA 61.874 61.874 61.160 0.715 RESID 524 (S): CB 64.057 64.057 64.015 0.042 RESID 524 (S): H 8.463 8.463 7.998 0.465 RESID 525 (T): N 121.588 121.588 118.989 2.599 RESID 525 (T): HA 4.859 4.859 5.089 -0.230 RESID 525 (T): C 172.094 172.094 173.163 -1.069 RESID 525 (T): CA 62.309 62.309 62.296 0.013 RESID 525 (T): CB 70.281 70.281 69.402 0.879 RESID 525 (T): H 7.631 7.631 8.021 -0.390 RESID 526 (L): N 127.274 127.274 128.535 -1.261 RESID 526 (L): HA 5.131 5.131 4.591 0.540 RESID 526 (L): C 175.916 175.916 175.811 0.105 RESID 526 (L): CA 52.075 52.075 54.472 -2.397 RESID 526 (L): CB 43.790 43.790 43.666 0.124 RESID 526 (L): H 8.977 8.977 8.141 0.836 RESID 527 (V): N 124.056 124.056 120.271 3.785 RESID 527 (V): HA 4.869 4.869 4.390 0.479 RESID 527 (V): C 176.230 176.230 175.154 1.076 RESID 527 (V): CA 61.519 61.519 61.272 0.248 RESID 527 (V): CB 33.704 33.704 33.785 -0.081 RESID 527 (V): H 10.724 10.724 7.181 3.543 RESID 528 (W): N 132.586 132.586 131.417 1.169 RESID 528 (W): HA 4.965 4.965 4.332 0.633 RESID 528 (W): C 173.391 173.391 174.483 -1.092 RESID 528 (W): CA 53.303 53.303 55.335 -2.032 RESID 528 (W): CB 28.245 28.245 28.308 -0.063 RESID 528 (W): H 9.400 9.400 8.888 0.512 RESID 529 (K): N 126.644 126.644 128.878 -2.234 RESID 529 (K): HA 3.839 3.839 4.214 -0.375 RESID 529 (K): C 177.581 177.581 177.186 0.395 RESID 529 (K): CA 58.543 58.543 57.171 1.372 RESID 529 (K): CB 32.176 32.176 32.513 -0.337 RESID 529 (K): H 8.153 8.153 8.058 0.095 RESID 530 (G): N 110.385 110.385 113.529 -3.144 RESID 530 (G): C 172.367 172.367 173.381 -1.014 RESID 530 (G): CA 45.278 45.278 44.635 0.643 RESID 530 (G): H 8.363 8.363 8.622 -0.259 RESID 531 (Q): N 121.162 121.162 119.895 1.267 RESID 531 (Q): HA 3.972 3.972 4.279 -0.307 RESID 531 (Q): CA 52.620 52.620 53.963 -1.343 RESID 531 (Q): CB 27.595 27.595 29.467 -1.872 RESID 531 (Q): H 6.815 6.815 7.201 -0.386 RESID 532 (S): N 122.728 122.728 122.989 -0.261 RESID 532 (S): HA 3.866 3.866 4.446 -0.580 RESID 532 (S): C 174.537 174.537 175.739 -1.202 RESID 532 (S): CA 61.983 61.983 61.009 0.974 RESID 532 (S): CB 62.802 62.802 63.167 -0.365 RESID 532 (S): H 8.662 8.662 8.698 -0.036 RESID 533 (S): N 110.811 110.811 114.958 -4.147 RESID 533 (S): HA 4.240 4.240 4.317 -0.077 RESID 533 (S): C 174.087 174.087 174.838 -0.751 RESID 533 (S): CA 56.633 56.633 59.097 -2.464 RESID 533 (S): CB 64.658 64.658 63.224 1.434 RESID 533 (S): H 7.134 7.134 8.089 -0.955 RESID 534 (W): N 126.133 126.133 121.674 4.459 RESID 534 (W): HA 4.098 4.098 4.105 -0.007 RESID 534 (W): C 176.066 176.066 175.516 0.550 RESID 534 (W): CA 60.127 60.127 57.175 2.952 RESID 534 (W): CB 28.764 28.764 28.662 0.102 RESID 534 (W): H 9.764 9.764 7.965 1.799 RESID 535 (G): N 105.907 105.907 105.940 -0.033 RESID 535 (G): C 172.217 172.217 173.401 -1.184 RESID 535 (G): CA 44.240 44.240 44.644 -0.404 RESID 535 (G): H 8.095 8.095 7.783 0.312 RESID 536 (T): N 111.253 111.253 113.379 -2.126 RESID 536 (T): HA 3.859 3.859 5.104 -1.245 RESID 536 (T): C 172.872 172.872 174.195 -1.323 RESID 536 (T): CA 59.635 59.635 60.874 -1.239 RESID 536 (T): CB 70.526 70.526 69.620 0.906 RESID 536 (T): H 7.913 7.913 7.803 0.110 RESID 537 (G): N 107.712 107.712 110.835 -3.123 RESID 537 (G): C 172.709 172.709 173.443 -0.734 RESID 537 (G): CA 45.166 45.166 45.573 -0.407 RESID 537 (G): H 7.533 7.533 7.575 -0.042 RESID 538 (E): N 118.864 118.864 118.078 0.786 RESID 538 (E): HA 4.136 4.136 4.394 -0.258 RESID 538 (E): C 176.353 176.353 176.139 0.214 RESID 538 (E): CA 58.352 58.352 57.407 0.945 RESID 538 (E): CB 30.156 30.156 30.730 -0.574 RESID 538 (E): H 8.558 8.558 8.728 -0.170 RESID 539 (S): N 110.419 110.419 114.591 -4.172 RESID 539 (S): HA 4.963 4.963 4.864 0.099 RESID 539 (S): C 173.787 173.787 172.591 1.196 RESID 539 (S): CA 57.125 57.125 58.149 -1.024 RESID 539 (S): CB 64.439 64.439 66.223 -1.784 RESID 539 (S): H 7.620 7.620 7.753 -0.133 RESID 540 (F): N 118.778 118.778 118.346 0.432 RESID 540 (F): HA 5.081 5.081 5.117 -0.036 RESID 540 (F): C 176.052 176.052 173.109 2.943 RESID 540 (F): CA 56.789 56.789 56.796 -0.007 RESID 540 (F): CB 40.760 40.760 41.626 -0.866 RESID 540 (F): H 8.318 8.318 8.258 0.061 RESID 542 (T): HA 5.468 5.468 4.668 0.800 RESID 542 (T): C 172.381 172.381 173.832 -1.451 RESID 542 (T): CA 61.818 61.818 63.019 -1.201 RESID 542 (T): CB 70.990 70.990 68.655 2.335 RESID 543 (V): N 124.771 124.771 128.343 -3.572 RESID 543 (V): HA 4.864 4.864 4.384 0.480 RESID 543 (V): C 173.132 173.132 174.106 -0.974 RESID 543 (V): CA 60.099 60.099 61.278 -1.179 RESID 543 (V): CB 36.433 36.433 33.564 2.869 RESID 543 (V): H 9.380 9.380 8.963 0.417 RESID 544 (L): N 128.789 128.789 129.308 -0.519 RESID 544 (L): HA 5.320 5.320 4.889 0.431 RESID 544 (L): C 174.237 174.237 174.966 -0.729 RESID 544 (L): CA 53.193 53.193 53.825 -0.632 RESID 544 (L): CB 45.879 45.879 44.208 1.671 RESID 544 (L): H 8.948 8.948 8.530 0.418 RESID 545 (V): N 127.002 127.002 126.675 0.327 RESID 545 (V): HA 4.854 4.854 4.735 0.119 RESID 545 (V): C 175.206 175.206 174.655 0.551 RESID 545 (V): CA 59.334 59.334 60.280 -0.946 RESID 545 (V): CB 34.495 34.495 34.690 -0.195 RESID 545 (V): H 9.564 9.564 8.726 0.838 RESID 546 (N): N 121.179 121.179 124.039 -2.860 RESID 546 (N): HA 2.897 2.897 2.871 0.026 RESID 546 (N): C 176.885 176.885 175.814 1.071 RESID 546 (N): CA 50.409 50.409 50.396 0.013 RESID 546 (N): CB 36.639 36.639 39.056 -2.417 RESID 546 (N): H 8.016 8.016 8.280 -0.264 RESID 547 (A): N 119.834 119.834 121.170 -1.336 RESID 547 (A): HA 3.866 3.866 4.004 -0.138 RESID 547 (A): C 177.772 177.772 178.253 -0.481 RESID 547 (A): CA 54.504 54.504 54.649 -0.145 RESID 547 (A): CB 18.200 18.200 18.468 -0.268 RESID 547 (A): H 6.444 6.444 8.199 -1.755 RESID 548 (D): N 115.646 115.646 116.990 -1.344 RESID 548 (D): HA 4.644 4.644 4.387 0.257 RESID 548 (D): C 176.052 176.052 177.257 -1.205 RESID 548 (D): CA 54.067 54.067 55.258 -1.191 RESID 548 (D): CB 41.674 41.674 41.370 0.305 RESID 548 (D): H 7.181 7.181 8.087 -0.906 RESID 549 (G): N 107.167 107.167 106.693 0.474 RESID 549 (G): C 173.841 173.841 172.992 0.849 RESID 549 (G): CA 45.455 45.455 44.869 0.586 RESID 549 (G): H 7.738 7.738 7.506 0.232 RESID 550 (E): N 121.196 121.196 118.786 2.410 RESID 550 (E): HA 4.112 4.112 4.539 -0.427 RESID 550 (E): C 175.588 175.588 175.403 0.185 RESID 550 (E): CA 54.831 54.831 54.938 -0.106 RESID 550 (E): CB 29.937 29.937 31.338 -1.401 RESID 550 (E): H 7.587 7.587 7.979 -0.392 RESID 551 (E): N 123.886 123.886 126.759 -2.873 RESID 551 (E): HA 4.276 4.276 4.318 -0.042 RESID 551 (E): C 176.817 176.817 176.497 0.320 RESID 551 (E): CA 56.796 56.796 56.724 0.072 RESID 551 (E): CB 28.955 28.955 28.093 0.862 RESID 551 (E): H 8.697 8.697 8.934 -0.237 RESID 552 (V): N 120.055 120.055 118.659 1.396 RESID 552 (V): HA 4.364 4.364 4.168 0.196 RESID 552 (V): C 175.998 175.998 175.492 0.506 RESID 552 (V): CA 61.655 61.655 62.125 -0.470 RESID 552 (V): CB 33.049 33.049 32.128 0.921 RESID 552 (V): H 8.845 8.845 8.065 0.780 RESID 553 (A): N 122.098 122.098 120.547 1.551 RESID 553 (A): HA 4.890 4.890 4.674 0.216 RESID 553 (A): C 175.261 175.261 174.902 0.359 RESID 553 (A): CA 52.757 52.757 51.166 1.591 RESID 553 (A): CB 22.267 22.267 22.267 -0.000 RESID 553 (A): H 7.788 7.788 7.803 -0.015 RESID 554 (M): N 118.217 118.217 119.639 -1.422 RESID 554 (M): HA 5.286 5.286 5.055 0.231 RESID 554 (M): C 174.428 174.428 174.610 -0.182 RESID 554 (M): CA 55.104 55.104 55.964 -0.860 RESID 554 (M): CB 35.342 35.342 36.220 -0.878 RESID 554 (M): H 8.693 8.693 8.365 0.328 RESID 555 (R): N 122.132 122.132 124.538 -2.406 RESID 555 (R): HA 4.900 4.900 4.803 0.097 RESID 555 (R): CA 56.388 56.388 55.239 1.149 RESID 555 (R): CB 34.378 34.378 33.734 0.643 RESID 555 (R): H 8.919 8.919 8.767 0.152 RESID 556 (T): HA 4.685 4.685 4.602 0.083 RESID 556 (T): C 172.436 172.436 173.881 -1.445 RESID 556 (T): CA 61.382 61.382 62.567 -1.185 RESID 556 (T): CB 70.444 70.444 68.830 1.614 RESID 557 (V): N 124.976 124.976 127.873 -2.897 RESID 557 (V): HA 4.146 4.146 4.057 0.089 RESID 557 (V): C 173.937 173.937 173.914 0.023 RESID 557 (V): CA 61.109 61.109 60.338 0.771 RESID 557 (V): CB 33.759 33.759 33.474 0.285 RESID 557 (V): H 8.127 8.127 8.046 0.082 RESID 558 (K): N 125.384 125.384 123.478 1.906 RESID 558 (K): HA 4.706 4.706 4.276 0.430 RESID 558 (K): C 175.534 175.534 175.253 0.281 RESID 558 (K): CA 54.886 54.886 53.897 0.989 RESID 558 (K): CB 34.673 34.673 35.390 -0.717 RESID 558 (K): H 8.289 8.289 8.205 0.084 RESID 559 (K): N 124.005 124.005 123.927 0.078 RESID 559 (K): HA 4.310 4.310 4.239 0.071 RESID 559 (K): C 176.571 176.571 176.113 0.458 RESID 559 (K): CA 56.742 56.742 57.109 -0.367 RESID 559 (K): CB 33.362 33.362 31.723 1.639 RESID 559 (K): H 8.461 8.461 8.326 0.135 RESID 560 (S): N 117.195 117.195 119.117 -1.922 RESID 560 (S): HA 4.384 4.384 4.558 -0.174 RESID 560 (S): C 174.565 174.565 173.117 1.448 RESID 560 (S): CA 58.434 58.434 57.997 0.437 RESID 560 (S): CB 63.812 63.812 63.820 -0.008 RESID 560 (S): H 8.465 8.465 8.057 0.408 RESID 561 (S): N 118.149 118.149 116.308 1.841 RESID 561 (S): HA 4.412 4.412 4.309 0.103 RESID 561 (S): C 174.456 174.456 174.144 0.312 RESID 561 (S): CA 58.489 58.489 58.490 -0.001 RESID 561 (S): CB 63.811 63.811 63.510 0.301 RESID 561 (S): H 8.336 8.336 7.872 0.464 RESID 562 (V): N 121.332 121.332 117.170 4.162 RESID 562 (V): HA 4.035 4.035 4.083 -0.048 RESID 562 (V): C 176.066 176.066 176.061 0.005 RESID 562 (V): CA 62.446 62.446 63.635 -1.189 RESID 562 (V): CB 32.394 32.394 32.091 0.303 RESID 562 (V): H 7.982 7.982 7.913 0.069 RESID 563 (M): N 124.022 124.022 122.217 1.805 RESID 563 (M): HA 4.385 4.385 4.557 -0.172 RESID 563 (M): C 176.039 176.039 175.655 0.384 RESID 563 (M): CA 55.350 55.350 54.882 0.468 RESID 563 (M): CB 32.503 32.503 31.724 0.779 RESID 563 (M): H 8.295 8.295 7.765 0.530 RESID 564 (R): N 122.677 122.677 124.205 -1.528 RESID 564 (R): HA 4.262 4.262 4.435 -0.173 RESID 564 (R): C 176.298 176.298 176.615 -0.317 RESID 564 (R): CA 56.087 56.087 56.323 -0.236 RESID 564 (R): CB 30.702 30.702 31.087 -0.385 RESID 564 (R): H 8.295 8.295 8.609 -0.314 RESID 565 (E): N 121.945 121.945 120.550 1.395 RESID 565 (E): HA 4.160 4.160 4.153 0.007 RESID 565 (E): C 176.080 176.080 176.384 -0.304 RESID 565 (E): CA 56.906 56.906 57.119 -0.213 RESID 565 (E): CB 29.774 29.774 28.668 1.106 RESID 565 (E): H 8.470 8.470 8.955 -0.485 RESID 566 (N): N 118.761 118.761 116.609 2.152 RESID 566 (N): HA 4.617 4.617 4.600 0.017 RESID 566 (N): C 175.315 175.315 175.735 -0.420 RESID 566 (N): CA 53.193 53.193 53.465 -0.272 RESID 566 (N): CB 38.836 38.836 38.328 0.508 RESID 566 (N): H 8.341 8.341 8.561 -0.220 RESID 567 (E): N 121.349 121.349 117.304 4.045 RESID 567 (E): HA 4.152 4.152 4.150 0.002 RESID 567 (E): C 176.243 176.243 176.289 -0.046 RESID 567 (E): CA 56.906 56.906 57.518 -0.612 RESID 567 (E): CB 29.992 29.992 29.067 0.925 RESID 567 (E): H 8.349 8.349 8.444 -0.095 RESID 568 (N): N 118.761 118.761 117.886 0.875 RESID 568 (N): HA 4.712 4.712 4.872 -0.160 RESID 568 (N): C 174.551 174.551 174.615 -0.064 RESID 568 (N): CA 53.193 53.193 52.238 0.955 RESID 568 (N): CB 39.327 39.327 38.129 1.198 RESID 568 (N): H 8.397 8.397 7.905 0.491 N HA C CA CB H RESID 451 (S): -4.174 0.167 -0.257 -0.308 2.130 0.371 RESID 452 (G): -4.256 ----- -0.577 -0.339 ----- -0.212 RESID 453 (S): 1.025 0.071 -1.277 -0.638 0.349 0.491 RESID 454 (V): 1.277 0.585 -1.017 -1.731 -0.393 0.009 RESID 455 (S): -0.541 -0.141 1.037 -0.957 -0.560 0.203 RESID 456 (I): -1.782 -0.019 -0.836 0.185 1.758 -0.242 RESID 457 (E): -0.369 -0.151 -0.827 -1.446 -2.074 -0.244 RESID 458 (E): 0.948 -0.537 0.057 2.100 -1.784 -0.337 RESID 459 (I): 2.619 -0.181 -0.234 0.070 -1.360 -0.130 RESID 460 (D): -0.909 -0.087 0.726 0.443 0.570 -0.610 RESID 461 (L): 9.490 -0.080 0.273 -0.002 -0.850 0.896 RESID 462 (E): -0.926 -0.602 0.491 0.222 -1.315 -0.359 RESID 463 (G): -0.734 ----- -0.063 1.604 ----- -0.408 RESID 464 (K): 0.946 0.282 1.557 3.390 -0.059 1.543 RESID 465 (F): -2.890 0.432 0.842 1.483 -0.142 -0.215 RESID 466 (V): 0.380 -0.347 -1.529 1.695 1.895 -1.005 RESID 467 (Q): 2.275 0.362 0.502 -0.308 3.313 -0.207 RESID 468 (L): -4.124 0.147 -0.208 -0.916 -0.224 0.140 RESID 469 (K): -1.155 0.013 -1.185 0.149 2.110 -0.138 RESID 470 (N): -3.125 -0.306 -0.581 -1.074 -1.789 -0.522 RESID 471 (N): -1.904 -0.099 -0.445 0.067 0.445 0.106 RESID 472 (S): 0.279 0.213 -1.801 -0.703 1.661 0.634 RESID 473 (D): -4.495 -0.231 -0.267 -1.132 -0.521 -0.310 RESID 474 (K): 0.715 0.000 0.804 -0.188 0.844 0.922 RESID 475 (D): 3.958 -0.489 -1.363 -0.283 -0.382 0.250 RESID 476 (Q): -5.637 0.136 -1.047 -1.679 2.392 -0.434 RESID 477 (S): 0.182 -0.002 0.972 -0.272 -0.164 0.135 RESID 478 (L): 1.951 -1.765 -0.093 -1.373 -2.123 0.197 RESID 479 (G): -2.975 ----- 1.340 2.185 ----- -0.796 RESID 480 (N): -2.670 -0.329 -0.395 1.446 -1.312 -1.157 RESID 481 (W): 3.708 -0.275 -0.352 -0.061 -1.905 1.029 RESID 482 (R): -0.655 0.557 0.985 -0.795 0.933 0.239 RESID 483 (I): -4.944 -0.042 -0.236 -0.124 1.386 0.349 RESID 484 (K): -4.198 0.543 -0.314 -1.216 2.784 1.012 RESID 485 (R): -4.309 0.696 -1.001 -1.179 ----- 0.435 RESID 486 (Q): 0.156 0.108 0.620 0.644 1.495 0.051 RESID 487 (V): 1.481 -0.099 -1.425 0.239 -0.152 0.238 RESID 488 (L): 1.751 -0.182 -1.344 -0.673 -0.200 -0.183 RESID 489 (E): 1.209 -0.063 -1.078 -0.218 -1.472 0.313 RESID 490 (G): 1.446 ----- 0.145 -0.171 ----- 0.290 RESID 491 (E): -1.404 -0.081 0.572 0.883 1.434 -0.012 RESID 492 (E): -0.196 -0.221 0.210 0.816 0.305 0.078 RESID 493 (I): 1.254 0.001 0.559 0.077 -1.070 0.158 RESID 494 (A): -3.332 0.608 -1.571 1.038 1.601 0.359 RESID 495 (Y): -0.096 -0.291 -0.938 0.771 2.064 -0.036 RESID 496 (K): 0.795 0.491 -0.021 -1.403 2.059 -0.226 RESID 497 (F): 1.928 -0.086 2.036 0.808 0.878 0.381 RESID 498 (T): 3.759 -0.289 ----- 1.770 -1.316 0.194 RESID 499 (P): ----- -0.770 0.201 1.824 1.004 ----- RESID 500 (K): -2.576 0.227 0.128 -1.851 -0.476 -0.166 RESID 501 (Y): 0.736 -0.768 1.018 3.667 -1.169 -0.316 RESID 502 (I): 3.079 -0.469 -1.004 -0.145 0.070 -0.613 RESID 503 (L): 0.372 -0.075 0.565 -0.881 -2.278 0.039 RESID 504 (R): 7.210 -0.927 -0.964 2.409 -0.850 0.381 RESID 505 (A): -1.071 -0.596 0.247 0.748 0.588 0.091 RESID 506 (G): -0.451 ----- 0.172 1.515 ----- -1.162 RESID 507 (Q): -1.278 -0.364 -0.570 0.502 -1.249 0.344 RESID 508 (M): 1.240 0.487 1.860 -0.586 0.964 -0.184 RESID 509 (V): -1.982 0.033 -2.090 -0.472 -1.932 0.187 RESID 510 (T): -1.229 -0.378 -1.385 0.554 -0.292 -0.398 RESID 511 (V): -0.719 -0.125 1.208 -0.746 -0.617 0.059 RESID 512 (W): 2.098 0.012 1.372 -0.643 -0.732 0.774 RESID 513 (A): 3.005 -0.451 -0.358 1.472 -1.609 0.499 RESID 514 (A): -0.588 -0.177 0.577 0.004 -0.519 -0.009 RESID 515 (G): -1.040 ----- -0.110 0.867 ----- 0.043 RESID 516 (A): -3.493 -0.175 -0.388 1.267 1.388 0.272 RESID 517 (G): -2.538 ----- -1.130 0.458 ----- 0.065 RESID 518 (V): 1.376 -0.464 -0.479 -0.094 0.681 -0.295 RESID 519 (A): -1.737 -0.164 0.146 -0.078 0.219 -0.105 RESID 520 (H): -1.689 -0.338 1.219 2.593 2.267 -0.507 RESID 521 (S): -3.020 -0.251 ----- 0.056 -0.874 0.170 RESID 522 (P): ----- -0.915 ----- 0.070 -0.594 ----- RESID 523 (P): ----- -0.228 0.252 0.667 2.033 ----- RESID 524 (S): -0.310 0.170 0.564 0.715 0.042 0.465 RESID 525 (T): 2.599 -0.230 -1.069 0.013 0.879 -0.390 RESID 526 (L): -1.261 0.540 0.105 -2.397 0.124 0.836 RESID 527 (V): 3.785 0.479 1.076 0.248 -0.081 3.543 RESID 528 (W): 1.169 0.633 -1.092 -2.032 -0.063 0.512 RESID 529 (K): -2.234 -0.375 0.395 1.372 -0.337 0.095 RESID 530 (G): -3.144 ----- -1.014 0.643 ----- -0.259 RESID 531 (Q): 1.267 -0.307 ----- -1.343 -1.872 -0.386 RESID 532 (S): -0.261 -0.580 -1.202 0.974 -0.365 -0.036 RESID 533 (S): -4.147 -0.077 -0.751 -2.464 1.434 -0.955 RESID 534 (W): 4.459 -0.007 0.550 2.952 0.102 1.799 RESID 535 (G): -0.033 ----- -1.184 -0.404 ----- 0.312 RESID 536 (T): -2.126 -1.245 -1.323 -1.239 0.906 0.110 RESID 537 (G): -3.123 ----- -0.734 -0.407 ----- -0.042 RESID 538 (E): 0.786 -0.258 0.214 0.945 -0.574 -0.170 RESID 539 (S): -4.172 0.099 1.196 -1.024 -1.784 -0.133 RESID 540 (F): 0.432 -0.036 2.943 -0.007 -0.866 0.061 RESID 542 (T): ----- 0.800 -1.451 -1.201 2.335 ----- RESID 543 (V): -3.572 0.480 -0.974 -1.179 2.869 0.417 RESID 544 (L): -0.519 0.431 -0.729 -0.632 1.671 0.418 RESID 545 (V): 0.327 0.119 0.551 -0.946 -0.195 0.838 RESID 546 (N): -2.860 0.026 1.071 0.013 -2.417 -0.264 RESID 547 (A): -1.336 -0.138 -0.481 -0.145 -0.268 -1.755 RESID 548 (D): -1.344 0.257 -1.205 -1.191 0.305 -0.906 RESID 549 (G): 0.474 ----- 0.849 0.586 ----- 0.232 RESID 550 (E): 2.410 -0.427 0.185 -0.106 -1.401 -0.392 RESID 551 (E): -2.873 -0.042 0.320 0.072 0.862 -0.237 RESID 552 (V): 1.396 0.196 0.506 -0.470 0.921 0.780 RESID 553 (A): 1.551 0.216 0.359 1.591 -0.000 -0.015 RESID 554 (M): -1.422 0.231 -0.182 -0.860 -0.878 0.328 RESID 555 (R): -2.406 0.097 ----- 1.149 0.643 0.152 RESID 556 (T): ----- 0.083 -1.445 -1.185 1.614 ----- RESID 557 (V): -2.897 0.089 0.023 0.771 0.285 0.082 RESID 558 (K): 1.906 0.430 0.281 0.989 -0.717 0.084 RESID 559 (K): 0.078 0.071 0.458 -0.367 1.639 0.135 RESID 560 (S): -1.922 -0.174 1.448 0.437 -0.008 0.408 RESID 561 (S): 1.841 0.103 0.312 -0.001 0.301 0.464 RESID 562 (V): 4.162 -0.048 0.005 -1.189 0.303 0.069 RESID 563 (M): 1.805 -0.172 0.384 0.468 0.779 0.530 RESID 564 (R): -1.528 -0.173 -0.317 -0.236 -0.385 -0.314 RESID 565 (E): 1.395 0.007 -0.304 -0.213 1.106 -0.485 RESID 566 (N): 2.152 0.017 -0.420 -0.272 0.508 -0.220 RESID 567 (E): 4.045 0.002 -0.046 -0.612 0.925 -0.095 RESID 568 (N): 0.875 -0.160 -0.064 0.955 1.198 0.491 DATA CS_STAT_INFO N RMS: 2.577 ppm Count: 113 Average Difference: 0.243 +/- 2.576 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 129 Average Difference: 0.023 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 113 Average Difference: 0.089 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 118 Average Difference: -0.083 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 106 Average Difference: -0.178 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 113 Average Difference: -0.072 +/- 0.610 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 126.141 -0.961 RESID 450 (A): HA 4.706 4.706 4.462 0.244 RESID 450 (A): C 177.226 177.226 176.930 0.296 RESID 450 (A): CA 52.757 52.757 52.280 0.477 RESID 450 (A): CB 20.411 20.411 18.380 2.031 RESID 450 (A): H 8.484 8.484 8.641 -0.157 RESID 451 (S): N 115.714 115.714 118.340 -2.626 RESID 451 (S): HA 4.513 4.513 4.412 0.101 RESID 451 (S): C 174.742 174.742 175.094 -0.352 RESID 451 (S): CA 58.516 58.516 57.876 0.640 RESID 451 (S): CB 64.159 64.159 62.948 1.211 RESID 451 (S): H 8.487 8.487 8.036 0.451 RESID 452 (G): N 111.509 111.509 115.738 -4.229 RESID 452 (G): C 174.401 174.401 175.556 -1.155 RESID 452 (G): CA 45.059 45.059 45.285 -0.226 RESID 452 (G): H 8.198 8.198 8.666 -0.468 RESID 453 (S): N 116.191 116.191 116.025 0.166 RESID 453 (S): HA 4.364 4.364 4.242 0.122 RESID 453 (S): C 173.432 173.432 173.614 -0.182 RESID 453 (S): CA 59.744 59.744 61.395 -1.651 RESID 453 (S): CB 64.335 64.335 63.830 0.505 RESID 453 (S): H 8.494 8.494 8.184 0.310 RESID 454 (V): N 121.656 121.656 116.808 4.848 RESID 454 (V): HA 5.035 5.035 4.242 0.793 RESID 454 (V): C 174.606 174.606 174.471 0.135 RESID 454 (V): CA 61.055 61.055 61.472 -0.417 RESID 454 (V): CB 32.503 32.503 34.278 -1.774 RESID 454 (V): H 7.830 7.830 7.779 0.051 RESID 455 (S): N 119.323 119.323 118.856 0.467 RESID 455 (S): HA 4.672 4.672 4.975 -0.303 RESID 455 (S): C 174.426 174.426 173.202 1.224 RESID 455 (S): CA 55.268 55.268 55.100 0.168 RESID 455 (S): CB 65.162 65.162 65.805 -0.643 RESID 455 (S): H 9.065 9.065 8.736 0.329 RESID 456 (I): N 119.468 119.468 122.193 -2.725 RESID 456 (I): HA 4.180 4.180 4.175 0.005 RESID 456 (I): C 175.506 175.506 175.809 -0.303 RESID 456 (I): CA 61.328 61.328 61.930 -0.602 RESID 456 (I): CB 37.962 37.962 37.958 0.004 RESID 456 (I): H 8.295 8.295 8.677 -0.382 RESID 457 (E): N 129.726 129.726 129.992 -0.266 RESID 457 (E): HA 4.228 4.228 4.299 -0.071 RESID 457 (E): C 175.179 175.179 176.058 -0.879 RESID 457 (E): CA 55.432 55.432 57.778 -2.346 RESID 457 (E): CB 30.142 30.142 31.107 -0.965 RESID 457 (E): H 8.393 8.393 8.693 -0.300 RESID 458 (E): N 117.076 117.076 115.677 1.399 RESID 458 (E): HA 4.168 4.168 4.686 -0.518 RESID 458 (E): C 174.701 174.701 174.798 -0.097 RESID 458 (E): CA 56.906 56.906 55.072 1.834 RESID 458 (E): CB 31.848 31.848 34.055 -2.207 RESID 458 (E): H 7.489 7.489 7.878 -0.389 RESID 459 (I): N 122.183 122.183 119.856 2.327 RESID 459 (I): HA 3.764 3.764 3.978 -0.214 RESID 459 (I): C 174.169 174.169 174.610 -0.441 RESID 459 (I): CA 59.526 59.526 59.339 0.187 RESID 459 (I): CB 40.309 40.309 41.083 -0.774 RESID 459 (I): H 8.126 8.126 8.306 -0.180 RESID 460 (D): N 123.205 123.205 124.056 -0.851 RESID 460 (D): HA 4.183 4.183 4.374 -0.191 RESID 460 (D): C 178.318 178.318 177.626 0.692 RESID 460 (D): CA 53.930 53.930 53.131 0.799 RESID 460 (D): CB 42.807 42.807 42.579 0.228 RESID 460 (D): H 6.704 6.704 7.529 -0.825 RESID 461 (L): N 128.551 128.551 119.944 8.607 RESID 461 (L): HA 4.064 4.064 4.363 -0.299 RESID 461 (L): C 177.513 177.513 177.755 -0.242 RESID 461 (L): CA 57.124 57.124 57.050 0.074 RESID 461 (L): CB 41.237 41.237 41.837 -0.600 RESID 461 (L): H 9.012 9.012 8.243 0.769 RESID 462 (E): N 115.101 115.101 117.783 -2.682 RESID 462 (E): HA 4.283 4.283 4.354 -0.071 RESID 462 (E): C 177.062 177.062 177.307 -0.245 RESID 462 (E): CA 55.759 55.759 56.363 -0.604 RESID 462 (E): CB 29.569 29.569 30.303 -0.734 RESID 462 (E): H 7.588 7.588 7.775 -0.187 RESID 463 (G): N 106.299 106.299 106.370 -0.071 RESID 463 (G): C 174.824 174.824 175.215 -0.391 RESID 463 (G): CA 46.806 46.806 45.592 1.214 RESID 463 (G): H 7.372 7.372 7.654 -0.282 RESID 464 (K): N 118.744 118.744 117.923 0.821 RESID 464 (K): HA 4.562 4.562 4.257 0.305 RESID 464 (K): C 177.076 177.076 175.245 1.831 RESID 464 (K): CA 59.963 59.963 56.742 3.221 RESID 464 (K): CB 33.111 33.111 33.028 0.083 RESID 464 (K): H 9.547 9.547 8.295 1.252 RESID 465 (F): N 109.125 109.125 112.270 -3.145 RESID 465 (F): HA 5.514 5.514 4.579 0.935 RESID 465 (F): C 174.183 174.183 172.627 1.556 RESID 465 (F): CA 56.632 56.632 55.592 1.040 RESID 465 (F): CB 40.599 40.599 40.734 -0.135 RESID 465 (F): H 6.740 6.740 7.068 -0.328 RESID 466 (V): N 119.579 119.579 120.324 -0.745 RESID 466 (V): HA 3.709 3.709 4.053 -0.344 RESID 466 (V): C 172.668 172.668 174.048 -1.380 RESID 466 (V): CA 62.692 62.692 60.979 1.713 RESID 466 (V): CB 36.215 36.215 33.884 2.331 RESID 466 (V): H 7.628 7.628 8.206 -0.578 RESID 467 (Q): N 126.831 126.831 127.680 -0.849 RESID 467 (Q): HA 5.449 5.449 4.567 0.882 RESID 467 (Q): C 174.797 174.797 174.683 0.114 RESID 467 (Q): CA 54.121 54.121 55.297 -1.176 RESID 467 (Q): CB 34.623 34.623 30.382 4.241 RESID 467 (Q): H 8.392 8.392 8.453 -0.061 RESID 468 (L): N 123.018 123.018 127.034 -4.016 RESID 468 (L): HA 5.422 5.422 5.264 0.158 RESID 468 (L): C 175.588 175.588 175.820 -0.232 RESID 468 (L): CA 52.702 52.702 53.361 -0.659 RESID 468 (L): CB 45.046 45.046 45.523 -0.476 RESID 468 (L): H 9.103 9.103 8.982 0.121 RESID 469 (K): N 118.983 118.983 120.498 -1.515 RESID 469 (K): HA 4.852 4.852 4.659 0.193 RESID 469 (K): C 173.309 173.309 174.401 -1.092 RESID 469 (K): CA 54.994 54.994 54.837 0.157 RESID 469 (K): CB 38.246 38.246 36.394 1.852 RESID 469 (K): H 8.496 8.496 8.848 -0.352 RESID 470 (N): N 121.758 121.758 125.634 -3.876 RESID 470 (N): HA 4.788 4.788 4.792 -0.004 RESID 470 (N): C 174.496 174.496 174.521 -0.025 RESID 470 (N): CA 51.119 51.119 53.843 -2.724 RESID 470 (N): CB 37.559 37.559 39.503 -1.944 RESID 470 (N): H 8.283 8.283 8.678 -0.395 RESID 471 (N): N 122.422 122.422 123.523 -1.101 RESID 471 (N): HA 4.588 4.588 4.918 -0.330 RESID 471 (N): C 174.810 174.810 174.489 0.321 RESID 471 (N): CA 53.985 53.985 52.282 1.703 RESID 471 (N): CB 39.600 39.600 39.434 0.166 RESID 471 (N): H 8.681 8.681 8.349 0.332 RESID 472 (S): N 116.446 116.446 115.693 0.753 RESID 472 (S): HA 4.719 4.719 4.381 0.338 RESID 472 (S): C 172.804 172.804 174.401 -1.597 RESID 472 (S): CA 57.288 57.288 58.212 -0.924 RESID 472 (S): CB 66.241 66.241 64.097 2.144 RESID 472 (S): H 8.370 8.370 7.808 0.562 RESID 473 (D): N 117.706 117.706 121.945 -4.239 RESID 473 (D): HA 4.474 4.474 4.696 -0.222 RESID 473 (D): C 175.343 175.343 176.234 -0.891 RESID 473 (D): CA 53.521 53.521 54.458 -0.937 RESID 473 (D): CB 40.322 40.322 40.797 -0.475 RESID 473 (D): H 8.254 8.254 8.596 -0.342 RESID 474 (K): N 120.209 120.209 119.805 0.404 RESID 474 (K): HA 4.569 4.569 4.512 0.057 RESID 474 (K): C 175.397 175.397 174.505 0.892 RESID 474 (K): CA 54.012 54.012 54.584 -0.572 RESID 474 (K): CB 35.383 35.383 34.455 0.928 RESID 474 (K): H 8.305 8.305 7.521 0.784 RESID 475 (D): N 124.993 124.993 118.639 6.354 RESID 475 (D): HA 3.975 3.975 4.518 -0.543 RESID 475 (D): C 174.810 174.810 175.721 -0.911 RESID 475 (D): CA 54.995 54.995 54.495 0.499 RESID 475 (D): CB 40.364 40.364 41.136 -0.772 RESID 475 (D): H 8.722 8.722 8.383 0.339 RESID 476 (Q): N 120.549 120.549 123.218 -2.669 RESID 476 (Q): HA 4.436 4.436 4.601 -0.165 RESID 476 (Q): C 174.019 174.019 174.523 -0.504 RESID 476 (Q): CA 53.138 53.138 54.423 -1.285 RESID 476 (Q): CB 31.466 31.466 31.370 0.096 RESID 476 (Q): H 7.878 7.878 8.617 -0.739 RESID 477 (S): N 121.537 121.537 121.457 0.080 RESID 477 (S): HA 4.229 4.229 4.291 -0.062 RESID 477 (S): C 174.565 174.565 173.669 0.896 RESID 477 (S): CA 58.706 58.706 58.600 0.106 RESID 477 (S): CB 62.965 62.965 63.446 -0.481 RESID 477 (S): H 8.748 8.748 8.693 0.055 RESID 478 (L): N 127.751 127.751 124.816 2.935 RESID 478 (L): HA 2.631 2.631 4.343 -1.712 RESID 478 (L): C 176.789 176.789 177.330 -0.541 RESID 478 (L): CA 52.102 52.102 53.885 -1.783 RESID 478 (L): CB 42.343 42.343 43.437 -1.094 RESID 478 (L): H 7.856 7.856 8.138 -0.282 RESID 479 (G): N 107.525 107.525 107.429 0.096 RESID 479 (G): C 176.653 176.653 175.164 1.489 RESID 479 (G): CA 48.062 48.062 45.894 2.168 RESID 479 (G): H 7.728 7.728 8.814 -1.086 RESID 480 (N): N 117.059 117.059 119.024 -1.965 RESID 480 (N): HA 4.255 4.255 4.632 -0.377 RESID 480 (N): C 174.961 174.961 174.978 -0.017 RESID 480 (N): CA 56.360 56.360 54.160 2.200 RESID 480 (N): CB 37.416 37.416 39.237 -1.821 RESID 480 (N): H 7.552 7.552 8.676 -1.124 RESID 481 (W): N 122.166 122.166 118.502 3.664 RESID 481 (W): HA 4.477 4.477 4.883 -0.406 RESID 481 (W): C 175.575 175.575 175.668 -0.093 RESID 481 (W): CA 58.762 58.762 58.406 0.356 RESID 481 (W): CB 28.041 28.041 29.850 -1.809 RESID 481 (W): H 8.914 8.914 7.853 1.061 RESID 482 (R): N 116.480 116.480 118.832 -2.352 RESID 482 (R): HA 5.968 5.968 5.161 0.807 RESID 482 (R): C 175.807 175.807 174.799 1.008 RESID 482 (R): CA 54.121 54.121 54.758 -0.638 RESID 482 (R): CB 35.124 35.124 34.028 1.096 RESID 482 (R): H 9.147 9.147 9.241 -0.094 RESID 483 (I): N 119.579 119.579 124.769 -5.190 RESID 483 (I): HA 4.985 4.985 4.636 0.349 RESID 483 (I): C 175.670 175.670 175.554 0.116 RESID 483 (I): CA 60.400 60.400 60.851 -0.451 RESID 483 (I): CB 40.227 40.227 38.505 1.722 RESID 483 (I): H 9.000 9.000 8.723 0.277 RESID 484 (K): N 124.737 124.737 129.034 -4.297 RESID 484 (K): HA 5.463 5.463 4.963 0.500 RESID 484 (K): C 175.575 175.575 175.645 -0.070 RESID 484 (K): CA 54.613 54.613 55.252 -0.638 RESID 484 (K): CB 35.041 35.041 32.640 2.401 RESID 484 (K): H 9.678 9.678 8.920 0.758 RESID 485 (R): N 124.090 124.090 126.779 -2.689 RESID 485 (R): HA 5.525 5.525 4.407 1.118 RESID 485 (R): C 174.155 174.155 174.966 -0.811 RESID 485 (R): CA 53.903 53.903 55.865 -1.962 RESID 485 (R): H 9.314 9.314 8.465 0.849 RESID 486 (Q): N 126.576 126.576 127.392 -0.816 RESID 486 (Q): HA 4.842 4.842 4.476 0.366 RESID 486 (Q): C 174.991 174.991 174.146 0.845 RESID 486 (Q): CA 54.831 54.831 54.731 0.100 RESID 486 (Q): CB 31.465 31.465 29.369 2.096 RESID 486 (Q): H 8.831 8.831 8.242 0.589 RESID 487 (V): N 126.712 126.712 126.941 -0.229 RESID 487 (V): HA 4.266 4.266 4.245 0.021 RESID 487 (V): C 175.916 175.916 177.091 -1.175 RESID 487 (V): CA 61.820 61.820 61.948 -0.128 RESID 487 (V): CB 32.803 32.803 31.996 0.807 RESID 487 (V): H 8.786 8.786 8.595 0.191 RESID 488 (L): N 127.274 127.274 126.511 0.763 RESID 488 (L): HA 4.085 4.085 4.108 -0.023 RESID 488 (L): C 177.158 177.158 177.971 -0.813 RESID 488 (L): CA 56.906 56.906 57.880 -0.974 RESID 488 (L): CB 41.374 41.374 41.655 -0.281 RESID 488 (L): H 8.316 8.316 8.470 -0.154 RESID 489 (E): N 119.647 119.647 118.818 0.829 RESID 489 (E): HA 4.112 4.112 4.192 -0.080 RESID 489 (E): C 176.230 176.230 177.407 -1.177 RESID 489 (E): CA 57.015 57.015 57.477 -0.463 RESID 489 (E): CB 28.149 28.149 29.828 -1.679 RESID 489 (E): H 8.636 8.636 8.429 0.207 RESID 490 (G): N 108.819 108.819 106.576 2.243 RESID 490 (G): C 173.568 173.568 173.797 -0.229 RESID 490 (G): CA 44.773 44.773 44.510 0.263 RESID 490 (G): H 8.160 8.160 7.735 0.425 RESID 491 (E): N 121.009 121.009 121.405 -0.396 RESID 491 (E): HA 4.323 4.323 4.596 -0.273 RESID 491 (E): C 175.725 175.725 175.034 0.691 RESID 491 (E): CA 56.196 56.196 55.178 1.018 RESID 491 (E): CB 30.865 30.865 31.048 -0.183 RESID 491 (E): H 8.320 8.320 7.855 0.465 RESID 492 (E): N 123.426 123.426 125.325 -1.899 RESID 492 (E): HA 5.054 5.054 4.950 0.104 RESID 492 (E): C 175.930 175.930 175.707 0.223 RESID 492 (E): CA 55.650 55.650 54.824 0.826 RESID 492 (E): CB 32.312 32.312 28.968 3.344 RESID 492 (E): H 8.594 8.594 8.678 -0.084 RESID 493 (I): N 119.732 119.732 118.985 0.747 RESID 493 (I): HA 4.788 4.788 4.798 -0.010 RESID 493 (I): C 174.647 174.647 174.328 0.319 RESID 493 (I): CA 60.181 60.181 59.646 0.535 RESID 493 (I): CB 41.183 41.183 40.648 0.535 RESID 493 (I): H 8.523 8.523 8.163 0.360 RESID 494 (A): N 122.166 122.166 122.465 -0.299 RESID 494 (A): HA 5.521 5.521 4.962 0.559 RESID 494 (A): C 174.606 174.606 175.604 -0.998 RESID 494 (A): CA 51.528 51.528 51.846 -0.318 RESID 494 (A): CB 22.239 22.239 21.619 0.620 RESID 494 (A): H 8.741 8.741 8.227 0.514 RESID 495 (Y): N 126.729 126.729 125.019 1.710 RESID 495 (Y): HA 3.094 3.094 4.200 -1.106 RESID 495 (Y): C 173.036 173.036 173.429 -0.393 RESID 495 (Y): CA 56.905 56.905 56.185 0.720 RESID 495 (Y): CB 40.269 40.269 40.705 -0.436 RESID 495 (Y): H 8.462 8.462 8.328 0.134 RESID 496 (K): N 128.108 128.108 126.789 1.319 RESID 496 (K): HA 4.822 4.822 4.487 0.335 RESID 496 (K): C 174.906 174.906 174.787 0.119 RESID 496 (K): CA 53.739 53.739 55.300 -1.561 RESID 496 (K): CB 34.782 34.782 33.567 1.215 RESID 496 (K): H 7.010 7.010 7.762 -0.752 RESID 497 (F): N 125.299 125.299 119.505 5.794 RESID 497 (F): HA 3.932 3.932 4.237 -0.305 RESID 497 (F): C 177.990 177.990 176.449 1.541 RESID 497 (F): CA 59.007 59.007 57.834 1.173 RESID 497 (F): CB 40.981 40.981 39.589 1.392 RESID 497 (F): H 8.509 8.509 8.489 0.021 RESID 498 (T): N 116.191 116.191 113.201 2.990 RESID 498 (T): HA 4.417 4.417 4.628 -0.211 RESID 498 (T): CA 60.855 60.855 59.882 0.973 RESID 498 (T): CB 68.019 68.019 68.442 -0.423 RESID 498 (T): H 8.688 8.688 8.353 0.335 RESID 499 (P): HA 3.948 3.948 4.476 -0.528 RESID 499 (P): C 177.444 177.444 177.149 0.295 RESID 499 (P): CA 66.077 66.077 65.154 0.923 RESID 499 (P): CB 32.776 32.776 31.890 0.886 RESID 500 (K): N 113.552 113.552 115.900 -2.348 RESID 500 (K): HA 4.385 4.385 4.151 0.234 RESID 500 (K): C 176.325 176.325 176.709 -0.384 RESID 500 (K): CA 54.995 54.995 56.830 -1.835 RESID 500 (K): CB 31.793 31.793 31.674 0.119 RESID 500 (K): H 8.016 8.016 7.961 0.055 RESID 501 (Y): N 121.860 121.860 121.629 0.231 RESID 501 (Y): HA 3.730 3.730 4.381 -0.651 RESID 501 (Y): C 174.838 174.838 173.815 1.023 RESID 501 (Y): CA 62.310 62.310 59.156 3.154 RESID 501 (Y): CB 38.781 38.781 39.242 -0.461 RESID 501 (Y): H 7.460 7.460 7.728 -0.268 RESID 502 (I): N 129.487 129.487 127.758 1.729 RESID 502 (I): HA 3.928 3.928 4.300 -0.372 RESID 502 (I): C 172.968 172.968 174.208 -1.240 RESID 502 (I): CA 59.308 59.308 59.517 -0.208 RESID 502 (I): CB 40.910 40.910 40.356 0.554 RESID 502 (I): H 7.168 7.168 7.930 -0.762 RESID 503 (L): N 128.278 128.278 129.049 -0.771 RESID 503 (L): HA 4.493 4.493 4.452 0.041 RESID 503 (L): C 175.834 175.834 175.353 0.481 RESID 503 (L): CA 51.965 51.965 53.578 -1.613 RESID 503 (L): CB 42.548 42.548 44.471 -1.923 RESID 503 (L): H 8.483 8.483 8.590 -0.107 RESID 504 (R): N 129.589 129.589 125.494 4.095 RESID 504 (R): HA 3.743 3.743 4.382 -0.639 RESID 504 (R): C 175.233 175.233 175.281 -0.048 RESID 504 (R): CA 56.851 56.851 54.572 2.280 RESID 504 (R): CB 30.292 30.292 31.298 -1.006 RESID 504 (R): H 8.673 8.673 8.388 0.285 RESID 505 (A): N 123.205 123.205 124.350 -1.145 RESID 505 (A): HA 3.522 3.522 4.480 -0.958 RESID 505 (A): C 178.441 178.441 178.552 -0.111 RESID 505 (A): CA 53.794 53.794 52.160 1.634 RESID 505 (A): CB 18.910 18.910 18.719 0.191 RESID 505 (A): H 8.564 8.564 8.271 0.293 RESID 506 (G): N 112.241 112.241 111.974 0.267 RESID 506 (G): C 174.278 174.278 174.257 0.021 RESID 506 (G): CA 46.725 46.725 45.368 1.357 RESID 506 (G): H 7.381 7.381 8.657 -1.276 RESID 507 (Q): N 117.382 117.382 118.124 -0.742 RESID 507 (Q): HA 4.364 4.364 4.704 -0.340 RESID 507 (Q): C 173.937 173.937 174.365 -0.428 RESID 507 (Q): CA 54.558 54.558 54.014 0.544 RESID 507 (Q): CB 30.073 30.073 31.886 -1.813 RESID 507 (Q): H 7.996 7.996 7.612 0.384 RESID 508 (M): N 116.957 116.957 115.433 1.524 RESID 508 (M): HA 5.388 5.388 4.773 0.615 RESID 508 (M): C 175.807 175.807 173.657 2.150 RESID 508 (M): CA 54.067 54.067 54.897 -0.830 RESID 508 (M): CB 37.198 37.198 36.220 0.978 RESID 508 (M): H 8.092 8.092 8.267 -0.175 RESID 509 (V): N 119.340 119.340 119.065 0.275 RESID 509 (V): HA 4.956 4.956 4.576 0.380 RESID 509 (V): C 172.217 172.217 173.991 -1.774 RESID 509 (V): CA 59.471 59.471 60.947 -1.476 RESID 509 (V): CB 33.676 33.676 34.950 -1.274 RESID 509 (V): H 8.534 8.534 8.303 0.231 RESID 510 (T): N 124.533 124.533 125.162 -0.629 RESID 510 (T): HA 4.586 4.586 5.004 -0.418 RESID 510 (T): C 172.215 172.215 174.356 -2.141 RESID 510 (T): CA 62.119 62.119 61.585 0.534 RESID 510 (T): CB 69.407 69.407 69.654 -0.247 RESID 510 (T): H 8.301 8.301 8.484 -0.183 RESID 511 (V): N 127.002 127.002 123.524 3.478 RESID 511 (V): HA 4.596 4.596 5.130 -0.534 RESID 511 (V): C 176.667 176.667 174.443 2.224 RESID 511 (V): CA 61.382 61.382 60.520 0.862 RESID 511 (V): CB 30.945 30.945 32.935 -1.990 RESID 511 (V): H 8.796 8.796 8.276 0.520 RESID 512 (W): N 131.479 131.479 126.758 4.721 RESID 512 (W): HA 5.338 5.338 5.396 -0.058 RESID 512 (W): C 176.885 176.885 175.401 1.484 RESID 512 (W): CA 56.442 56.442 55.838 0.604 RESID 512 (W): CB 30.701 30.701 33.991 -3.290 RESID 512 (W): H 9.924 9.924 9.166 0.758 RESID 513 (A): N 123.954 123.954 121.342 2.612 RESID 513 (A): HA 4.308 4.308 5.095 -0.787 RESID 513 (A): C 178.140 178.140 178.293 -0.153 RESID 513 (A): CA 52.211 52.211 50.941 1.270 RESID 513 (A): CB 18.745 18.745 20.301 -1.556 RESID 513 (A): H 9.048 9.048 8.688 0.360 RESID 514 (A): N 125.146 125.146 126.730 -1.584 RESID 514 (A): HA 3.951 3.951 4.085 -0.134 RESID 514 (A): C 179.519 179.519 178.705 0.814 RESID 514 (A): CA 54.804 54.804 55.019 -0.215 RESID 514 (A): CB 18.582 18.582 19.023 -0.441 RESID 514 (A): H 8.341 8.341 8.412 -0.071 RESID 515 (G): N 103.388 103.388 104.059 -0.671 RESID 515 (G): C 174.674 174.674 174.607 0.067 RESID 515 (G): CA 45.878 45.878 44.594 1.284 RESID 515 (G): H 7.996 7.996 7.761 0.235 RESID 516 (A): N 120.140 120.140 124.123 -3.983 RESID 516 (A): HA 4.344 4.344 4.590 -0.246 RESID 516 (A): C 177.690 177.690 178.132 -0.442 RESID 516 (A): CA 53.139 53.139 51.959 1.180 RESID 516 (A): CB 20.547 20.547 19.447 1.100 RESID 516 (A): H 7.474 7.474 7.279 0.195 RESID 517 (G): N 105.720 105.720 108.302 -2.582 RESID 517 (G): C 173.650 173.650 174.544 -0.894 RESID 517 (G): CA 46.014 46.014 45.361 0.653 RESID 517 (G): H 7.779 7.779 7.792 -0.013 RESID 518 (V): N 121.537 121.537 118.583 2.954 RESID 518 (V): HA 3.585 3.585 4.045 -0.460 RESID 518 (V): C 174.851 174.851 175.190 -0.339 RESID 518 (V): CA 61.274 61.274 61.047 0.227 RESID 518 (V): CB 33.376 33.376 32.778 0.598 RESID 518 (V): H 7.499 7.499 7.674 -0.175 RESID 519 (A): N 128.295 128.295 129.244 -0.949 RESID 519 (A): HA 4.192 4.192 4.346 -0.154 RESID 519 (A): C 176.680 176.680 176.207 0.473 RESID 519 (A): CA 51.283 51.283 51.353 -0.070 RESID 519 (A): CB 19.292 19.292 19.334 -0.042 RESID 519 (A): H 7.960 7.960 8.122 -0.162 RESID 520 (H): N 122.643 122.643 122.908 -0.265 RESID 520 (H): HA 4.033 4.033 4.399 -0.366 RESID 520 (H): C 175.793 175.793 174.444 1.349 RESID 520 (H): CA 58.653 58.653 56.144 2.509 RESID 520 (H): CB 32.285 32.285 30.157 2.128 RESID 520 (H): H 8.394 8.394 8.709 -0.315 RESID 521 (S): N 121.247 121.247 123.304 -2.057 RESID 521 (S): HA 4.629 4.629 4.712 -0.083 RESID 521 (S): CA 55.843 55.843 56.095 -0.252 RESID 521 (S): CB 62.367 62.367 63.393 -1.026 RESID 521 (S): H 8.569 8.569 8.341 0.228 RESID 522 (P): HA 4.002 4.002 4.831 -0.829 RESID 522 (P): CA 62.244 62.244 62.499 -0.255 RESID 522 (P): CB 30.931 30.931 31.509 -0.577 RESID 523 (P): HA 4.672 4.672 4.769 -0.097 RESID 523 (P): C 177.786 177.786 178.040 -0.254 RESID 523 (P): CA 64.003 64.003 63.982 0.021 RESID 523 (P): CB 34.905 34.905 32.260 2.646 RESID 524 (S): N 117.212 117.212 115.794 1.418 RESID 524 (S): HA 4.678 4.678 4.416 0.262 RESID 524 (S): C 174.851 174.851 174.397 0.454 RESID 524 (S): CA 61.874 61.874 61.335 0.539 RESID 524 (S): CB 64.057 64.057 63.889 0.168 RESID 524 (S): H 8.463 8.463 8.127 0.336 RESID 525 (T): N 121.588 121.588 118.542 3.046 RESID 525 (T): HA 4.859 4.859 5.250 -0.391 RESID 525 (T): C 172.094 172.094 173.172 -1.078 RESID 525 (T): CA 62.309 62.309 61.661 0.648 RESID 525 (T): CB 70.281 70.281 70.175 0.105 RESID 525 (T): H 7.631 7.631 7.877 -0.246 RESID 526 (L): N 127.274 127.274 128.789 -1.515 RESID 526 (L): HA 5.131 5.131 5.329 -0.198 RESID 526 (L): C 175.916 175.916 176.062 -0.146 RESID 526 (L): CA 52.075 52.075 53.990 -1.915 RESID 526 (L): CB 43.790 43.790 44.157 -0.367 RESID 526 (L): H 8.977 8.977 8.469 0.508 RESID 527 (V): N 124.056 124.056 120.126 3.930 RESID 527 (V): HA 4.869 4.869 4.717 0.152 RESID 527 (V): C 176.230 176.230 175.158 1.072 RESID 527 (V): CA 61.519 61.519 61.639 -0.120 RESID 527 (V): CB 33.704 33.704 33.964 -0.260 RESID 527 (V): H 10.724 10.724 8.107 2.617 RESID 528 (W): N 132.586 132.586 131.374 1.212 RESID 528 (W): HA 4.965 4.965 4.343 0.622 RESID 528 (W): C 173.391 173.391 174.312 -0.921 RESID 528 (W): CA 53.303 53.303 55.402 -2.099 RESID 528 (W): CB 28.245 28.245 29.484 -1.239 RESID 528 (W): H 9.400 9.400 9.055 0.345 RESID 529 (K): N 126.644 126.644 128.668 -2.024 RESID 529 (K): HA 3.839 3.839 4.143 -0.304 RESID 529 (K): C 177.581 177.581 177.125 0.456 RESID 529 (K): CA 58.543 58.543 57.247 1.296 RESID 529 (K): CB 32.176 32.176 32.941 -0.764 RESID 529 (K): H 8.153 8.153 8.406 -0.253 RESID 530 (G): N 110.385 110.385 113.198 -2.813 RESID 530 (G): C 172.367 172.367 173.898 -1.531 RESID 530 (G): CA 45.278 45.278 44.792 0.486 RESID 530 (G): H 8.363 8.363 8.523 -0.160 RESID 531 (Q): N 121.162 121.162 122.426 -1.264 RESID 531 (Q): HA 3.972 3.972 4.093 -0.121 RESID 531 (Q): CA 52.620 52.620 55.108 -2.488 RESID 531 (Q): CB 27.595 27.595 27.470 0.125 RESID 531 (Q): H 6.815 6.815 7.420 -0.605 RESID 532 (S): N 122.728 122.728 121.401 1.327 RESID 532 (S): HA 3.866 3.866 4.351 -0.485 RESID 532 (S): C 174.537 174.537 175.858 -1.321 RESID 532 (S): CA 61.983 61.983 61.537 0.446 RESID 532 (S): CB 62.802 62.802 63.573 -0.771 RESID 532 (S): H 8.662 8.662 8.584 0.078 RESID 533 (S): N 110.811 110.811 115.454 -4.643 RESID 533 (S): HA 4.240 4.240 4.432 -0.192 RESID 533 (S): C 174.087 174.087 174.964 -0.877 RESID 533 (S): CA 56.633 56.633 58.900 -2.267 RESID 533 (S): CB 64.658 64.658 63.883 0.775 RESID 533 (S): H 7.134 7.134 7.406 -0.272 RESID 534 (W): N 126.133 126.133 122.153 3.980 RESID 534 (W): HA 4.098 4.098 4.071 0.027 RESID 534 (W): C 176.066 176.066 175.115 0.951 RESID 534 (W): CA 60.127 60.127 58.083 2.044 RESID 534 (W): CB 28.764 28.764 28.574 0.190 RESID 534 (W): H 9.764 9.764 7.579 2.185 RESID 535 (G): N 105.907 105.907 106.008 -0.101 RESID 535 (G): C 172.217 172.217 173.806 -1.589 RESID 535 (G): CA 44.240 44.240 44.856 -0.616 RESID 535 (G): H 8.095 8.095 7.679 0.416 RESID 536 (T): N 111.253 111.253 113.117 -1.864 RESID 536 (T): HA 3.859 3.859 4.022 -0.163 RESID 536 (T): C 172.872 172.872 175.144 -2.272 RESID 536 (T): CA 59.635 59.635 62.188 -2.553 RESID 536 (T): CB 70.526 70.526 69.436 1.090 RESID 536 (T): H 7.913 7.913 7.639 0.274 RESID 537 (G): N 107.712 107.712 112.237 -4.525 RESID 537 (G): C 172.709 172.709 172.943 -0.234 RESID 537 (G): CA 45.166 45.166 45.558 -0.392 RESID 537 (G): H 7.533 7.533 7.874 -0.341 RESID 538 (E): N 118.864 118.864 120.177 -1.313 RESID 538 (E): HA 4.136 4.136 4.407 -0.271 RESID 538 (E): C 176.353 176.353 176.744 -0.391 RESID 538 (E): CA 58.352 58.352 57.255 1.097 RESID 538 (E): CB 30.156 30.156 30.884 -0.728 RESID 538 (E): H 8.558 8.558 8.449 0.109 RESID 539 (S): N 110.419 110.419 115.674 -5.255 RESID 539 (S): HA 4.963 4.963 4.962 0.001 RESID 539 (S): C 173.787 173.787 172.999 0.788 RESID 539 (S): CA 57.125 57.125 58.088 -0.963 RESID 539 (S): CB 64.439 64.439 65.357 -0.918 RESID 539 (S): H 7.620 7.620 8.321 -0.701 RESID 540 (F): N 118.778 118.778 119.502 -0.724 RESID 540 (F): HA 5.081 5.081 5.158 -0.077 RESID 540 (F): C 176.052 176.052 172.933 3.119 RESID 540 (F): CA 56.789 56.789 56.732 0.057 RESID 540 (F): CB 40.760 40.760 42.431 -1.671 RESID 540 (F): H 8.318 8.318 8.473 -0.155 RESID 542 (T): HA 5.468 5.468 4.966 0.502 RESID 542 (T): C 172.381 172.381 173.352 -0.971 RESID 542 (T): CA 61.818 61.818 62.970 -1.152 RESID 542 (T): CB 70.990 70.990 70.306 0.684 RESID 543 (V): N 124.771 124.771 127.068 -2.297 RESID 543 (V): HA 4.864 4.864 4.570 0.294 RESID 543 (V): C 173.132 173.132 174.209 -1.077 RESID 543 (V): CA 60.099 60.099 61.279 -1.181 RESID 543 (V): CB 36.433 36.433 33.598 2.835 RESID 543 (V): H 9.380 9.380 9.066 0.314 RESID 544 (L): N 128.789 128.789 130.006 -1.217 RESID 544 (L): HA 5.320 5.320 5.109 0.211 RESID 544 (L): C 174.237 174.237 175.126 -0.889 RESID 544 (L): CA 53.193 53.193 54.308 -1.115 RESID 544 (L): CB 45.879 45.879 43.913 1.966 RESID 544 (L): H 8.948 8.948 8.299 0.649 RESID 545 (V): N 127.002 127.002 124.482 2.520 RESID 545 (V): HA 4.854 4.854 4.700 0.154 RESID 545 (V): C 175.206 175.206 174.610 0.596 RESID 545 (V): CA 59.334 59.334 59.575 -0.241 RESID 545 (V): CB 34.495 34.495 35.771 -1.276 RESID 545 (V): H 9.564 9.564 8.770 0.794 RESID 546 (N): N 121.179 121.179 121.128 0.051 RESID 546 (N): HA 2.897 2.897 4.120 -1.223 RESID 546 (N): C 176.885 176.885 175.508 1.377 RESID 546 (N): CA 50.409 50.409 51.296 -0.887 RESID 546 (N): CB 36.639 36.639 39.807 -3.168 RESID 546 (N): H 8.016 8.016 7.735 0.281 RESID 547 (A): N 119.834 119.834 121.402 -1.568 RESID 547 (A): HA 3.866 3.866 3.937 -0.071 RESID 547 (A): C 177.772 177.772 178.675 -0.903 RESID 547 (A): CA 54.504 54.504 54.860 -0.356 RESID 547 (A): CB 18.200 18.200 18.513 -0.313 RESID 547 (A): H 6.444 6.444 8.292 -1.848 RESID 548 (D): N 115.646 115.646 116.941 -1.295 RESID 548 (D): HA 4.644 4.644 4.361 0.283 RESID 548 (D): C 176.052 176.052 177.421 -1.369 RESID 548 (D): CA 54.067 54.067 55.779 -1.712 RESID 548 (D): CB 41.674 41.674 41.335 0.339 RESID 548 (D): H 7.181 7.181 7.953 -0.772 RESID 549 (G): N 107.167 107.167 106.924 0.243 RESID 549 (G): C 173.841 173.841 173.996 -0.155 RESID 549 (G): CA 45.455 45.455 44.655 0.800 RESID 549 (G): H 7.738 7.738 7.569 0.169 RESID 550 (E): N 121.196 121.196 120.462 0.734 RESID 550 (E): HA 4.112 4.112 4.240 -0.128 RESID 550 (E): C 175.588 175.588 175.252 0.336 RESID 550 (E): CA 54.831 54.831 55.831 -1.000 RESID 550 (E): CB 29.937 29.937 30.202 -0.265 RESID 550 (E): H 7.587 7.587 7.803 -0.216 RESID 551 (E): N 123.886 123.886 123.407 0.479 RESID 551 (E): HA 4.276 4.276 4.243 0.033 RESID 551 (E): C 176.817 176.817 176.647 0.170 RESID 551 (E): CA 56.796 56.796 56.528 0.268 RESID 551 (E): CB 28.955 28.955 28.849 0.106 RESID 551 (E): H 8.697 8.697 8.828 -0.131 RESID 552 (V): N 120.055 120.055 118.866 1.189 RESID 552 (V): HA 4.364 4.364 4.066 0.298 RESID 552 (V): C 175.998 175.998 175.176 0.822 RESID 552 (V): CA 61.655 61.655 62.593 -0.938 RESID 552 (V): CB 33.049 33.049 32.285 0.764 RESID 552 (V): H 8.845 8.845 8.003 0.842 RESID 553 (A): N 122.098 122.098 120.972 1.126 RESID 553 (A): HA 4.890 4.890 4.720 0.170 RESID 553 (A): C 175.261 175.261 175.006 0.255 RESID 553 (A): CA 52.757 52.757 52.268 0.489 RESID 553 (A): CB 22.267 22.267 22.018 0.249 RESID 553 (A): H 7.788 7.788 7.766 0.022 RESID 554 (M): N 118.217 118.217 120.846 -2.629 RESID 554 (M): HA 5.286 5.286 5.110 0.176 RESID 554 (M): C 174.428 174.428 174.102 0.326 RESID 554 (M): CA 55.104 55.104 55.862 -0.758 RESID 554 (M): CB 35.342 35.342 35.730 -0.388 RESID 554 (M): H 8.693 8.693 8.617 0.076 RESID 555 (R): N 122.132 122.132 126.404 -4.272 RESID 555 (R): HA 4.900 4.900 4.805 0.095 RESID 555 (R): CA 56.388 56.388 54.922 1.466 RESID 555 (R): CB 34.378 34.378 33.724 0.654 RESID 555 (R): H 8.919 8.919 8.911 0.008 RESID 556 (T): HA 4.685 4.685 4.618 0.067 RESID 556 (T): C 172.436 172.436 173.984 -1.548 RESID 556 (T): CA 61.382 61.382 62.346 -0.964 RESID 556 (T): CB 70.444 70.444 69.307 1.137 RESID 557 (V): N 124.976 124.976 128.267 -3.291 RESID 557 (V): HA 4.146 4.146 4.098 0.048 RESID 557 (V): C 173.937 173.937 173.529 0.408 RESID 557 (V): CA 61.109 61.109 60.440 0.669 RESID 557 (V): CB 33.759 33.759 34.160 -0.402 RESID 557 (V): H 8.127 8.127 8.677 -0.550 RESID 558 (K): N 125.384 125.384 125.361 0.023 RESID 558 (K): HA 4.706 4.706 4.985 -0.279 RESID 558 (K): C 175.534 175.534 175.946 -0.412 RESID 558 (K): CA 54.886 54.886 52.674 2.212 RESID 558 (K): CB 34.673 34.673 34.310 0.363 RESID 558 (K): H 8.289 8.289 8.231 0.058 RESID 559 (K): N 124.005 124.005 123.497 0.508 RESID 559 (K): HA 4.310 4.310 4.169 0.141 RESID 559 (K): C 176.571 176.571 175.712 0.859 RESID 559 (K): CA 56.742 56.742 56.868 -0.126 RESID 559 (K): CB 33.362 33.362 31.550 1.812 RESID 559 (K): H 8.461 8.461 8.293 0.168 RESID 560 (S): N 117.195 117.195 120.886 -3.691 RESID 560 (S): HA 4.384 4.384 4.683 -0.299 RESID 560 (S): C 174.565 174.565 173.181 1.384 RESID 560 (S): CA 58.434 58.434 58.151 0.283 RESID 560 (S): CB 63.812 63.812 63.598 0.214 RESID 560 (S): H 8.465 8.465 8.200 0.265 RESID 561 (S): N 118.149 118.149 122.440 -4.291 RESID 561 (S): HA 4.412 4.412 4.766 -0.354 RESID 561 (S): C 174.456 174.456 173.837 0.619 RESID 561 (S): CA 58.489 58.489 58.498 -0.009 RESID 561 (S): CB 63.811 63.811 64.284 -0.473 RESID 561 (S): H 8.336 8.336 8.390 -0.054 RESID 562 (V): N 121.332 121.332 123.027 -1.695 RESID 562 (V): HA 4.035 4.035 4.362 -0.327 RESID 562 (V): C 176.066 176.066 175.082 0.984 RESID 562 (V): CA 62.446 62.446 62.585 -0.139 RESID 562 (V): CB 32.394 32.394 32.388 0.006 RESID 562 (V): H 7.982 7.982 8.534 -0.552 RESID 563 (M): N 124.022 124.022 119.750 4.272 RESID 563 (M): HA 4.385 4.385 4.854 -0.469 RESID 563 (M): C 176.039 176.039 175.103 0.936 RESID 563 (M): CA 55.350 55.350 54.592 0.758 RESID 563 (M): CB 32.503 32.503 33.969 -1.466 RESID 563 (M): H 8.295 8.295 7.541 0.754 RESID 564 (R): N 122.677 122.677 120.418 2.259 RESID 564 (R): HA 4.262 4.262 4.137 0.125 RESID 564 (R): C 176.298 176.298 174.854 1.444 RESID 564 (R): CA 56.087 56.087 56.295 -0.208 RESID 564 (R): CB 30.702 30.702 30.211 0.491 RESID 564 (R): H 8.295 8.295 8.426 -0.131 RESID 565 (E): N 121.945 121.945 125.398 -3.453 RESID 565 (E): HA 4.160 4.160 4.447 -0.287 RESID 565 (E): C 176.080 176.080 176.139 -0.059 RESID 565 (E): CA 56.906 56.906 56.057 0.849 RESID 565 (E): CB 29.774 29.774 28.988 0.786 RESID 565 (E): H 8.470 8.470 8.790 -0.320 RESID 566 (N): N 118.761 118.761 121.532 -2.771 RESID 566 (N): HA 4.617 4.617 4.758 -0.141 RESID 566 (N): C 175.315 175.315 175.268 0.047 RESID 566 (N): CA 53.193 53.193 52.614 0.579 RESID 566 (N): CB 38.836 38.836 38.300 0.536 RESID 566 (N): H 8.341 8.341 8.340 0.001 RESID 567 (E): N 121.349 121.349 119.147 2.202 RESID 567 (E): HA 4.152 4.152 4.039 0.113 RESID 567 (E): C 176.243 176.243 177.202 -0.959 RESID 567 (E): CA 56.906 56.906 58.300 -1.394 RESID 567 (E): CB 29.992 29.992 29.664 0.328 RESID 567 (E): H 8.349 8.349 8.153 0.196 RESID 568 (N): N 118.761 118.761 118.858 -0.097 RESID 568 (N): HA 4.712 4.712 4.755 -0.043 RESID 568 (N): C 174.551 174.551 175.227 -0.676 RESID 568 (N): CA 53.193 53.193 52.963 0.230 RESID 568 (N): CB 39.327 39.327 38.858 0.469 RESID 568 (N): H 8.397 8.397 8.122 0.275 N HA C CA CB H RESID 451 (S): -2.626 0.101 -0.352 0.640 1.211 0.451 RESID 452 (G): -4.229 ----- -1.155 -0.226 ----- -0.468 RESID 453 (S): 0.166 0.122 -0.182 -1.651 0.505 0.310 RESID 454 (V): 4.848 0.793 0.135 -0.417 -1.774 0.051 RESID 455 (S): 0.467 -0.303 1.224 0.168 -0.643 0.329 RESID 456 (I): -2.725 0.005 -0.303 -0.602 0.004 -0.382 RESID 457 (E): -0.266 -0.071 -0.879 -2.346 -0.965 -0.300 RESID 458 (E): 1.399 -0.518 -0.097 1.834 -2.207 -0.389 RESID 459 (I): 2.327 -0.214 -0.441 0.187 -0.774 -0.180 RESID 460 (D): -0.851 -0.191 0.692 0.799 0.228 -0.825 RESID 461 (L): 8.607 -0.299 -0.242 0.074 -0.600 0.769 RESID 462 (E): -2.682 -0.071 -0.245 -0.604 -0.734 -0.187 RESID 463 (G): -0.071 ----- -0.391 1.214 ----- -0.282 RESID 464 (K): 0.821 0.305 1.831 3.221 0.083 1.252 RESID 465 (F): -3.145 0.935 1.556 1.040 -0.135 -0.328 RESID 466 (V): -0.745 -0.344 -1.380 1.713 2.331 -0.578 RESID 467 (Q): -0.849 0.882 0.114 -1.176 4.241 -0.061 RESID 468 (L): -4.016 0.158 -0.232 -0.659 -0.476 0.121 RESID 469 (K): -1.515 0.193 -1.092 0.157 1.852 -0.352 RESID 470 (N): -3.876 -0.004 -0.025 -2.724 -1.944 -0.395 RESID 471 (N): -1.101 -0.330 0.321 1.703 0.166 0.332 RESID 472 (S): 0.753 0.338 -1.597 -0.924 2.144 0.562 RESID 473 (D): -4.239 -0.222 -0.891 -0.937 -0.475 -0.342 RESID 474 (K): 0.404 0.057 0.892 -0.572 0.928 0.784 RESID 475 (D): 6.354 -0.543 -0.911 0.499 -0.772 0.339 RESID 476 (Q): -2.669 -0.165 -0.504 -1.285 0.096 -0.739 RESID 477 (S): 0.080 -0.062 0.896 0.106 -0.481 0.055 RESID 478 (L): 2.935 -1.712 -0.541 -1.783 -1.094 -0.282 RESID 479 (G): 0.096 ----- 1.489 2.168 ----- -1.086 RESID 480 (N): -1.965 -0.377 -0.017 2.200 -1.821 -1.124 RESID 481 (W): 3.664 -0.406 -0.093 0.356 -1.809 1.061 RESID 482 (R): -2.352 0.807 1.008 -0.638 1.096 -0.094 RESID 483 (I): -5.190 0.349 0.116 -0.451 1.722 0.277 RESID 484 (K): -4.297 0.500 -0.070 -0.638 2.401 0.758 RESID 485 (R): -2.689 1.118 -0.811 -1.962 ----- 0.849 RESID 486 (Q): -0.816 0.366 0.845 0.100 2.096 0.589 RESID 487 (V): -0.229 0.021 -1.175 -0.128 0.807 0.191 RESID 488 (L): 0.763 -0.023 -0.813 -0.974 -0.281 -0.154 RESID 489 (E): 0.829 -0.080 -1.177 -0.463 -1.679 0.207 RESID 490 (G): 2.243 ----- -0.229 0.263 ----- 0.425 RESID 491 (E): -0.396 -0.273 0.691 1.018 -0.183 0.465 RESID 492 (E): -1.899 0.104 0.223 0.826 3.344 -0.084 RESID 493 (I): 0.747 -0.010 0.319 0.535 0.535 0.360 RESID 494 (A): -0.299 0.559 -0.998 -0.318 0.620 0.514 RESID 495 (Y): 1.710 -1.106 -0.393 0.720 -0.436 0.134 RESID 496 (K): 1.319 0.335 0.119 -1.561 1.215 -0.752 RESID 497 (F): 5.794 -0.305 1.541 1.173 1.392 0.021 RESID 498 (T): 2.990 -0.211 ----- 0.973 -0.423 0.335 RESID 499 (P): ----- -0.528 0.295 0.923 0.886 ----- RESID 500 (K): -2.348 0.234 -0.384 -1.835 0.119 0.055 RESID 501 (Y): 0.231 -0.651 1.023 3.154 -0.461 -0.268 RESID 502 (I): 1.729 -0.372 -1.240 -0.208 0.554 -0.762 RESID 503 (L): -0.771 0.041 0.481 -1.613 -1.923 -0.107 RESID 504 (R): 4.095 -0.639 -0.048 2.280 -1.006 0.285 RESID 505 (A): -1.145 -0.958 -0.111 1.634 0.191 0.293 RESID 506 (G): 0.267 ----- 0.021 1.357 ----- -1.276 RESID 507 (Q): -0.742 -0.340 -0.428 0.544 -1.813 0.384 RESID 508 (M): 1.524 0.615 2.150 -0.830 0.978 -0.175 RESID 509 (V): 0.275 0.380 -1.774 -1.476 -1.274 0.231 RESID 510 (T): -0.629 -0.418 -2.141 0.534 -0.247 -0.183 RESID 511 (V): 3.478 -0.534 2.224 0.862 -1.990 0.520 RESID 512 (W): 4.721 -0.058 1.484 0.604 -3.290 0.758 RESID 513 (A): 2.612 -0.787 -0.153 1.270 -1.556 0.360 RESID 514 (A): -1.584 -0.134 0.814 -0.215 -0.441 -0.071 RESID 515 (G): -0.671 ----- 0.067 1.284 ----- 0.235 RESID 516 (A): -3.983 -0.246 -0.442 1.180 1.100 0.195 RESID 517 (G): -2.582 ----- -0.894 0.653 ----- -0.013 RESID 518 (V): 2.954 -0.460 -0.339 0.227 0.598 -0.175 RESID 519 (A): -0.949 -0.154 0.473 -0.070 -0.042 -0.162 RESID 520 (H): -0.265 -0.366 1.349 2.509 2.128 -0.315 RESID 521 (S): -2.057 -0.083 ----- -0.252 -1.026 0.228 RESID 522 (P): ----- -0.829 ----- -0.255 -0.577 ----- RESID 523 (P): ----- -0.097 -0.254 0.021 2.646 ----- RESID 524 (S): 1.418 0.262 0.454 0.539 0.168 0.336 RESID 525 (T): 3.046 -0.391 -1.078 0.648 0.105 -0.246 RESID 526 (L): -1.515 -0.198 -0.146 -1.915 -0.367 0.508 RESID 527 (V): 3.930 0.152 1.072 -0.120 -0.260 2.617 RESID 528 (W): 1.212 0.622 -0.921 -2.099 -1.239 0.345 RESID 529 (K): -2.024 -0.304 0.456 1.296 -0.764 -0.253 RESID 530 (G): -2.813 ----- -1.531 0.486 ----- -0.160 RESID 531 (Q): -1.264 -0.121 ----- -2.488 0.125 -0.605 RESID 532 (S): 1.327 -0.485 -1.321 0.446 -0.771 0.078 RESID 533 (S): -4.643 -0.192 -0.877 -2.267 0.775 -0.272 RESID 534 (W): 3.980 0.027 0.951 2.044 0.190 2.185 RESID 535 (G): -0.101 ----- -1.589 -0.616 ----- 0.416 RESID 536 (T): -1.864 -0.163 -2.272 -2.553 1.090 0.274 RESID 537 (G): -4.525 ----- -0.234 -0.392 ----- -0.341 RESID 538 (E): -1.313 -0.271 -0.391 1.097 -0.728 0.109 RESID 539 (S): -5.255 0.001 0.788 -0.963 -0.918 -0.701 RESID 540 (F): -0.724 -0.077 3.119 0.057 -1.671 -0.155 RESID 542 (T): ----- 0.502 -0.971 -1.152 0.684 ----- RESID 543 (V): -2.297 0.294 -1.077 -1.181 2.835 0.314 RESID 544 (L): -1.217 0.211 -0.889 -1.115 1.966 0.649 RESID 545 (V): 2.520 0.154 0.596 -0.241 -1.276 0.794 RESID 546 (N): 0.051 -1.223 1.377 -0.887 -3.168 0.281 RESID 547 (A): -1.568 -0.071 -0.903 -0.356 -0.313 -1.848 RESID 548 (D): -1.295 0.283 -1.369 -1.712 0.339 -0.772 RESID 549 (G): 0.243 ----- -0.155 0.800 ----- 0.169 RESID 550 (E): 0.734 -0.128 0.336 -1.000 -0.265 -0.216 RESID 551 (E): 0.479 0.033 0.170 0.268 0.106 -0.131 RESID 552 (V): 1.189 0.298 0.822 -0.938 0.764 0.842 RESID 553 (A): 1.126 0.170 0.255 0.489 0.249 0.022 RESID 554 (M): -2.629 0.176 0.326 -0.758 -0.388 0.076 RESID 555 (R): -4.272 0.095 ----- 1.466 0.654 0.008 RESID 556 (T): ----- 0.067 -1.548 -0.964 1.137 ----- RESID 557 (V): -3.291 0.048 0.408 0.669 -0.402 -0.550 RESID 558 (K): 0.023 -0.279 -0.412 2.212 0.363 0.058 RESID 559 (K): 0.508 0.141 0.859 -0.126 1.812 0.168 RESID 560 (S): -3.691 -0.299 1.384 0.283 0.214 0.265 RESID 561 (S): -4.291 -0.354 0.619 -0.009 -0.473 -0.054 RESID 562 (V): -1.695 -0.327 0.984 -0.139 0.006 -0.552 RESID 563 (M): 4.272 -0.469 0.936 0.758 -1.466 0.754 RESID 564 (R): 2.259 0.125 1.444 -0.208 0.491 -0.131 RESID 565 (E): -3.453 -0.287 -0.059 0.849 0.786 -0.320 RESID 566 (N): -2.771 -0.141 0.047 0.579 0.536 0.001 RESID 567 (E): 2.202 0.113 -0.959 -1.394 0.328 0.196 RESID 568 (N): -0.097 -0.043 -0.676 0.230 0.469 0.275 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 113 Average Difference: 0.277 +/- 2.641 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 129 Average Difference: 0.033 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 113 Average Difference: 0.024 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 118 Average Difference: -0.026 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 106 Average Difference: -0.062 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 113 Average Difference: -0.057 +/- 0.585 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 127.514 -2.334 RESID 450 (A): HA 4.706 4.706 4.854 -0.148 RESID 450 (A): C 177.226 177.226 177.872 -0.646 RESID 450 (A): CA 52.757 52.757 51.114 1.643 RESID 450 (A): CB 20.411 20.411 19.602 0.809 RESID 450 (A): H 8.484 8.484 8.268 0.216 RESID 451 (S): N 115.714 115.714 119.139 -3.425 RESID 451 (S): HA 4.513 4.513 4.445 0.068 RESID 451 (S): C 174.742 174.742 175.804 -1.062 RESID 451 (S): CA 58.516 58.516 58.240 0.276 RESID 451 (S): CB 64.159 64.159 62.118 2.041 RESID 451 (S): H 8.487 8.487 8.414 0.073 RESID 452 (G): N 111.509 111.509 115.828 -4.319 RESID 452 (G): C 174.401 174.401 174.816 -0.415 RESID 452 (G): CA 45.059 45.059 46.659 -1.600 RESID 452 (G): H 8.198 8.198 8.579 -0.381 RESID 453 (S): N 116.191 116.191 115.100 1.091 RESID 453 (S): HA 4.364 4.364 4.695 -0.331 RESID 453 (S): C 173.432 173.432 172.921 0.511 RESID 453 (S): CA 59.744 59.744 59.026 0.718 RESID 453 (S): CB 64.335 64.335 65.269 -0.934 RESID 453 (S): H 8.494 8.494 8.597 -0.103 RESID 454 (V): N 121.656 121.656 123.642 -1.986 RESID 454 (V): HA 5.035 5.035 4.280 0.755 RESID 454 (V): C 174.606 174.606 175.824 -1.218 RESID 454 (V): CA 61.055 61.055 62.089 -1.034 RESID 454 (V): CB 32.503 32.503 32.117 0.386 RESID 454 (V): H 7.830 7.830 7.939 -0.109 RESID 455 (S): N 119.323 119.323 121.809 -2.486 RESID 455 (S): HA 4.672 4.672 5.007 -0.335 RESID 455 (S): C 174.426 174.426 173.985 0.441 RESID 455 (S): CA 55.268 55.268 56.449 -1.181 RESID 455 (S): CB 65.162 65.162 66.027 -0.865 RESID 455 (S): H 9.065 9.065 8.943 0.122 RESID 456 (I): N 119.468 119.468 123.547 -4.079 RESID 456 (I): HA 4.180 4.180 4.160 0.020 RESID 456 (I): C 175.506 175.506 176.070 -0.564 RESID 456 (I): CA 61.328 61.328 62.026 -0.698 RESID 456 (I): CB 37.962 37.962 37.081 0.881 RESID 456 (I): H 8.295 8.295 8.819 -0.524 RESID 457 (E): N 129.726 129.726 130.361 -0.635 RESID 457 (E): HA 4.228 4.228 4.243 -0.015 RESID 457 (E): C 175.179 175.179 176.307 -1.128 RESID 457 (E): CA 55.432 55.432 58.285 -2.853 RESID 457 (E): CB 30.142 30.142 30.531 -0.389 RESID 457 (E): H 8.393 8.393 8.574 -0.181 RESID 458 (E): N 117.076 117.076 115.409 1.667 RESID 458 (E): HA 4.168 4.168 4.705 -0.537 RESID 458 (E): C 174.701 174.701 174.680 0.021 RESID 458 (E): CA 56.906 56.906 55.215 1.691 RESID 458 (E): CB 31.848 31.848 33.845 -1.997 RESID 458 (E): H 7.489 7.489 7.948 -0.459 RESID 459 (I): N 122.183 122.183 119.347 2.836 RESID 459 (I): HA 3.764 3.764 3.994 -0.230 RESID 459 (I): C 174.169 174.169 174.618 -0.449 RESID 459 (I): CA 59.526 59.526 59.442 0.084 RESID 459 (I): CB 40.309 40.309 41.470 -1.161 RESID 459 (I): H 8.126 8.126 8.283 -0.157 RESID 460 (D): N 123.205 123.205 123.255 -0.050 RESID 460 (D): HA 4.183 4.183 4.272 -0.089 RESID 460 (D): C 178.318 178.318 177.961 0.357 RESID 460 (D): CA 53.930 53.930 54.161 -0.231 RESID 460 (D): CB 42.807 42.807 42.334 0.473 RESID 460 (D): H 6.704 6.704 7.388 -0.684 RESID 461 (L): N 128.551 128.551 121.632 6.919 RESID 461 (L): HA 4.064 4.064 4.094 -0.030 RESID 461 (L): C 177.513 177.513 177.084 0.429 RESID 461 (L): CA 57.124 57.124 57.384 -0.260 RESID 461 (L): CB 41.237 41.237 41.854 -0.617 RESID 461 (L): H 9.012 9.012 8.236 0.776 RESID 462 (E): N 115.101 115.101 116.705 -1.604 RESID 462 (E): HA 4.283 4.283 4.304 -0.021 RESID 462 (E): C 177.062 177.062 176.712 0.350 RESID 462 (E): CA 55.759 55.759 57.096 -1.337 RESID 462 (E): CB 29.569 29.569 30.887 -1.318 RESID 462 (E): H 7.588 7.588 7.927 -0.339 RESID 463 (G): N 106.299 106.299 106.210 0.089 RESID 463 (G): C 174.824 174.824 175.214 -0.390 RESID 463 (G): CA 46.806 46.806 45.063 1.743 RESID 463 (G): H 7.372 7.372 7.977 -0.605 RESID 464 (K): N 118.744 118.744 118.763 -0.019 RESID 464 (K): HA 4.562 4.562 4.331 0.231 RESID 464 (K): C 177.076 177.076 175.514 1.562 RESID 464 (K): CA 59.963 59.963 57.068 2.895 RESID 464 (K): CB 33.111 33.111 32.873 0.238 RESID 464 (K): H 9.547 9.547 8.091 1.456 RESID 465 (F): N 109.125 109.125 112.539 -3.414 RESID 465 (F): HA 5.514 5.514 5.437 0.077 RESID 465 (F): C 174.183 174.183 173.143 1.040 RESID 465 (F): CA 56.632 56.632 55.541 1.091 RESID 465 (F): CB 40.599 40.599 41.062 -0.463 RESID 465 (F): H 6.740 6.740 7.189 -0.449 RESID 466 (V): N 119.579 119.579 120.256 -0.677 RESID 466 (V): HA 3.709 3.709 4.301 -0.592 RESID 466 (V): C 172.668 172.668 174.359 -1.691 RESID 466 (V): CA 62.692 62.692 61.602 1.090 RESID 466 (V): CB 36.215 36.215 34.830 1.385 RESID 466 (V): H 7.628 7.628 8.886 -1.258 RESID 467 (Q): N 126.831 126.831 127.726 -0.895 RESID 467 (Q): HA 5.449 5.449 4.706 0.743 RESID 467 (Q): C 174.797 174.797 174.707 0.090 RESID 467 (Q): CA 54.121 54.121 55.043 -0.922 RESID 467 (Q): CB 34.623 34.623 29.577 5.046 RESID 467 (Q): H 8.392 8.392 8.590 -0.198 RESID 468 (L): N 123.018 123.018 127.151 -4.133 RESID 468 (L): HA 5.422 5.422 5.242 0.180 RESID 468 (L): C 175.588 175.588 176.041 -0.453 RESID 468 (L): CA 52.702 52.702 53.544 -0.842 RESID 468 (L): CB 45.046 45.046 45.339 -0.293 RESID 468 (L): H 9.103 9.103 8.918 0.185 RESID 469 (K): N 118.983 118.983 120.410 -1.427 RESID 469 (K): HA 4.852 4.852 4.827 0.025 RESID 469 (K): C 173.309 173.309 174.263 -0.954 RESID 469 (K): CA 54.994 54.994 54.699 0.295 RESID 469 (K): CB 38.246 38.246 36.591 1.655 RESID 469 (K): H 8.496 8.496 8.838 -0.342 RESID 470 (N): N 121.758 121.758 124.400 -2.642 RESID 470 (N): HA 4.788 4.788 4.998 -0.210 RESID 470 (N): C 174.496 174.496 174.060 0.436 RESID 470 (N): CA 51.119 51.119 52.302 -1.183 RESID 470 (N): CB 37.559 37.559 40.119 -2.560 RESID 470 (N): H 8.283 8.283 8.764 -0.481 RESID 471 (N): N 122.422 122.422 124.609 -2.187 RESID 471 (N): HA 4.588 4.588 4.953 -0.365 RESID 471 (N): C 174.810 174.810 173.895 0.915 RESID 471 (N): CA 53.985 53.985 52.732 1.253 RESID 471 (N): CB 39.600 39.600 39.787 -0.187 RESID 471 (N): H 8.681 8.681 8.543 0.138 RESID 472 (S): N 116.446 116.446 116.646 -0.200 RESID 472 (S): HA 4.719 4.719 4.587 0.132 RESID 472 (S): C 172.804 172.804 173.620 -0.816 RESID 472 (S): CA 57.288 57.288 57.292 -0.005 RESID 472 (S): CB 66.241 66.241 65.693 0.548 RESID 472 (S): H 8.370 8.370 8.172 0.198 RESID 473 (D): N 117.706 117.706 121.689 -3.983 RESID 473 (D): HA 4.474 4.474 4.491 -0.017 RESID 473 (D): C 175.343 175.343 175.428 -0.085 RESID 473 (D): CA 53.521 53.521 56.487 -2.966 RESID 473 (D): CB 40.322 40.322 41.306 -0.984 RESID 473 (D): H 8.254 8.254 8.727 -0.473 RESID 474 (K): N 120.209 120.209 118.203 2.006 RESID 474 (K): HA 4.569 4.569 4.507 0.062 RESID 474 (K): C 175.397 175.397 174.251 1.146 RESID 474 (K): CA 54.012 54.012 54.721 -0.709 RESID 474 (K): CB 35.383 35.383 34.128 1.255 RESID 474 (K): H 8.305 8.305 7.600 0.705 RESID 475 (D): N 124.993 124.993 118.274 6.719 RESID 475 (D): HA 3.975 3.975 4.301 -0.326 RESID 475 (D): C 174.810 174.810 175.933 -1.123 RESID 475 (D): CA 54.995 54.995 54.450 0.545 RESID 475 (D): CB 40.364 40.364 40.250 0.114 RESID 475 (D): H 8.722 8.722 8.301 0.421 RESID 476 (Q): N 120.549 120.549 125.336 -4.787 RESID 476 (Q): HA 4.436 4.436 4.213 0.223 RESID 476 (Q): C 174.019 174.019 175.238 -1.219 RESID 476 (Q): CA 53.138 53.138 55.278 -2.140 RESID 476 (Q): CB 31.466 31.466 28.819 2.647 RESID 476 (Q): H 7.878 7.878 8.231 -0.353 RESID 477 (S): N 121.537 121.537 122.376 -0.839 RESID 477 (S): HA 4.229 4.229 4.260 -0.031 RESID 477 (S): C 174.565 174.565 173.745 0.820 RESID 477 (S): CA 58.706 58.706 58.931 -0.224 RESID 477 (S): CB 62.965 62.965 62.917 0.048 RESID 477 (S): H 8.748 8.748 8.742 0.006 RESID 478 (L): N 127.751 127.751 126.874 0.877 RESID 478 (L): HA 2.631 2.631 4.379 -1.748 RESID 478 (L): C 176.789 176.789 176.265 0.524 RESID 478 (L): CA 52.102 52.102 54.083 -1.980 RESID 478 (L): CB 42.343 42.343 43.306 -0.963 RESID 478 (L): H 7.856 7.856 7.680 0.176 RESID 479 (G): N 107.525 107.525 108.681 -1.156 RESID 479 (G): C 176.653 176.653 175.464 1.189 RESID 479 (G): CA 48.062 48.062 45.771 2.291 RESID 479 (G): H 7.728 7.728 8.658 -0.930 RESID 480 (N): N 117.059 117.059 119.785 -2.726 RESID 480 (N): HA 4.255 4.255 4.571 -0.316 RESID 480 (N): C 174.961 174.961 175.667 -0.706 RESID 480 (N): CA 56.360 56.360 55.237 1.123 RESID 480 (N): CB 37.416 37.416 38.760 -1.344 RESID 480 (N): H 7.552 7.552 8.799 -1.247 RESID 481 (W): N 122.166 122.166 118.918 3.248 RESID 481 (W): HA 4.477 4.477 4.819 -0.342 RESID 481 (W): C 175.575 175.575 175.479 0.096 RESID 481 (W): CA 58.762 58.762 57.747 1.015 RESID 481 (W): CB 28.041 28.041 29.963 -1.922 RESID 481 (W): H 8.914 8.914 7.830 1.084 RESID 482 (R): N 116.480 116.480 117.726 -1.246 RESID 482 (R): HA 5.968 5.968 5.068 0.900 RESID 482 (R): C 175.807 175.807 174.957 0.850 RESID 482 (R): CA 54.121 54.121 54.971 -0.850 RESID 482 (R): CB 35.124 35.124 33.810 1.314 RESID 482 (R): H 9.147 9.147 8.908 0.239 RESID 483 (I): N 119.579 119.579 125.349 -5.770 RESID 483 (I): HA 4.985 4.985 4.927 0.058 RESID 483 (I): C 175.670 175.670 175.821 -0.151 RESID 483 (I): CA 60.400 60.400 60.804 -0.404 RESID 483 (I): CB 40.227 40.227 38.563 1.664 RESID 483 (I): H 9.000 9.000 8.780 0.220 RESID 484 (K): N 124.737 124.737 128.235 -3.498 RESID 484 (K): HA 5.463 5.463 4.700 0.763 RESID 484 (K): C 175.575 175.575 175.877 -0.302 RESID 484 (K): CA 54.613 54.613 56.516 -1.903 RESID 484 (K): CB 35.041 35.041 33.751 1.290 RESID 484 (K): H 9.678 9.678 8.563 1.115 RESID 485 (R): N 124.090 124.090 124.406 -0.316 RESID 485 (R): HA 5.525 5.525 4.827 0.698 RESID 485 (R): C 174.155 174.155 174.084 0.071 RESID 485 (R): CA 53.903 53.903 55.538 -1.635 RESID 485 (R): H 9.314 9.314 8.673 0.641 RESID 486 (Q): N 126.576 126.576 127.738 -1.162 RESID 486 (Q): HA 4.842 4.842 4.530 0.312 RESID 486 (Q): C 174.991 174.991 174.770 0.221 RESID 486 (Q): CA 54.831 54.831 54.691 0.140 RESID 486 (Q): CB 31.465 31.465 30.289 1.176 RESID 486 (Q): H 8.831 8.831 8.357 0.474 RESID 487 (V): N 126.712 126.712 126.695 0.017 RESID 487 (V): HA 4.266 4.266 3.925 0.341 RESID 487 (V): C 175.916 175.916 177.614 -1.698 RESID 487 (V): CA 61.820 61.820 63.689 -1.869 RESID 487 (V): CB 32.803 32.803 32.116 0.687 RESID 487 (V): H 8.786 8.786 8.508 0.278 RESID 488 (L): N 127.274 127.274 124.236 3.038 RESID 488 (L): HA 4.085 4.085 4.058 0.028 RESID 488 (L): C 177.158 177.158 178.692 -1.534 RESID 488 (L): CA 56.906 56.906 58.140 -1.234 RESID 488 (L): CB 41.374 41.374 41.593 -0.218 RESID 488 (L): H 8.316 8.316 8.438 -0.122 RESID 489 (E): N 119.647 119.647 119.901 -0.254 RESID 489 (E): HA 4.112 4.112 4.125 -0.013 RESID 489 (E): C 176.230 176.230 177.470 -1.240 RESID 489 (E): CA 57.015 57.015 57.677 -0.662 RESID 489 (E): CB 28.149 28.149 29.931 -1.782 RESID 489 (E): H 8.636 8.636 8.386 0.250 RESID 490 (G): N 108.819 108.819 106.881 1.938 RESID 490 (G): C 173.568 173.568 173.374 0.194 RESID 490 (G): CA 44.773 44.773 44.651 0.122 RESID 490 (G): H 8.160 8.160 7.745 0.415 RESID 491 (E): N 121.009 121.009 122.089 -1.080 RESID 491 (E): HA 4.323 4.323 4.305 0.018 RESID 491 (E): C 175.725 175.725 175.615 0.110 RESID 491 (E): CA 56.196 56.196 56.667 -0.471 RESID 491 (E): CB 30.865 30.865 29.859 1.006 RESID 491 (E): H 8.320 8.320 8.554 -0.234 RESID 492 (E): N 123.426 123.426 124.978 -1.552 RESID 492 (E): HA 5.054 5.054 5.295 -0.241 RESID 492 (E): C 175.930 175.930 176.316 -0.386 RESID 492 (E): CA 55.650 55.650 54.961 0.689 RESID 492 (E): CB 32.312 32.312 32.234 0.078 RESID 492 (E): H 8.594 8.594 8.617 -0.023 RESID 493 (I): N 119.732 119.732 117.306 2.426 RESID 493 (I): HA 4.788 4.788 4.817 -0.029 RESID 493 (I): C 174.647 174.647 174.228 0.419 RESID 493 (I): CA 60.181 60.181 59.489 0.692 RESID 493 (I): CB 41.183 41.183 41.498 -0.315 RESID 493 (I): H 8.523 8.523 8.308 0.215 RESID 494 (A): N 122.166 122.166 126.257 -4.091 RESID 494 (A): HA 5.521 5.521 5.245 0.276 RESID 494 (A): C 174.606 174.606 176.290 -1.684 RESID 494 (A): CA 51.528 51.528 50.964 0.564 RESID 494 (A): CB 22.239 22.239 20.649 1.590 RESID 494 (A): H 8.741 8.741 8.535 0.206 RESID 495 (Y): N 126.729 126.729 127.347 -0.618 RESID 495 (Y): HA 3.094 3.094 3.893 -0.799 RESID 495 (Y): C 173.036 173.036 173.517 -0.481 RESID 495 (Y): CA 56.905 56.905 55.759 1.146 RESID 495 (Y): CB 40.269 40.269 39.026 1.243 RESID 495 (Y): H 8.462 8.462 8.646 -0.184 RESID 496 (K): N 128.108 128.108 125.890 2.218 RESID 496 (K): HA 4.822 4.822 4.426 0.396 RESID 496 (K): C 174.906 174.906 174.736 0.170 RESID 496 (K): CA 53.739 53.739 54.731 -0.992 RESID 496 (K): CB 34.782 34.782 33.518 1.264 RESID 496 (K): H 7.010 7.010 7.751 -0.741 RESID 497 (F): N 125.299 125.299 120.847 4.452 RESID 497 (F): HA 3.932 3.932 4.179 -0.247 RESID 497 (F): C 177.990 177.990 175.303 2.687 RESID 497 (F): CA 59.007 59.007 57.421 1.586 RESID 497 (F): CB 40.981 40.981 40.506 0.475 RESID 497 (F): H 8.509 8.509 8.247 0.262 RESID 498 (T): N 116.191 116.191 111.647 4.544 RESID 498 (T): HA 4.417 4.417 4.642 -0.225 RESID 498 (T): CA 60.855 60.855 59.234 1.621 RESID 498 (T): CB 68.019 68.019 69.377 -1.358 RESID 498 (T): H 8.688 8.688 8.272 0.416 RESID 499 (P): HA 3.948 3.948 4.654 -0.706 RESID 499 (P): C 177.444 177.444 177.430 0.014 RESID 499 (P): CA 66.077 66.077 64.375 1.702 RESID 499 (P): CB 32.776 32.776 32.263 0.513 RESID 500 (K): N 113.552 113.552 115.607 -2.055 RESID 500 (K): HA 4.385 4.385 4.135 0.250 RESID 500 (K): C 176.325 176.325 176.602 -0.277 RESID 500 (K): CA 54.995 54.995 56.935 -1.940 RESID 500 (K): CB 31.793 31.793 31.739 0.054 RESID 500 (K): H 8.016 8.016 8.078 -0.062 RESID 501 (Y): N 121.860 121.860 121.548 0.312 RESID 501 (Y): HA 3.730 3.730 4.404 -0.674 RESID 501 (Y): C 174.838 174.838 173.756 1.082 RESID 501 (Y): CA 62.310 62.310 58.914 3.396 RESID 501 (Y): CB 38.781 38.781 39.296 -0.515 RESID 501 (Y): H 7.460 7.460 7.682 -0.222 RESID 502 (I): N 129.487 129.487 126.911 2.576 RESID 502 (I): HA 3.928 3.928 4.526 -0.598 RESID 502 (I): C 172.968 172.968 173.715 -0.747 RESID 502 (I): CA 59.308 59.308 59.544 -0.236 RESID 502 (I): CB 40.910 40.910 41.349 -0.439 RESID 502 (I): H 7.168 7.168 8.116 -0.948 RESID 503 (L): N 128.278 128.278 127.959 0.319 RESID 503 (L): HA 4.493 4.493 4.634 -0.141 RESID 503 (L): C 175.834 175.834 174.936 0.898 RESID 503 (L): CA 51.965 51.965 52.560 -0.596 RESID 503 (L): CB 42.548 42.548 44.830 -2.282 RESID 503 (L): H 8.483 8.483 8.628 -0.145 RESID 504 (R): N 129.589 129.589 125.393 4.196 RESID 504 (R): HA 3.743 3.743 4.192 -0.449 RESID 504 (R): C 175.233 175.233 175.541 -0.308 RESID 504 (R): CA 56.851 56.851 55.137 1.714 RESID 504 (R): CB 30.292 30.292 30.678 -0.386 RESID 504 (R): H 8.673 8.673 8.454 0.219 RESID 505 (A): N 123.205 123.205 123.540 -0.335 RESID 505 (A): HA 3.522 3.522 4.075 -0.553 RESID 505 (A): C 178.441 178.441 177.992 0.449 RESID 505 (A): CA 53.794 53.794 53.611 0.183 RESID 505 (A): CB 18.910 18.910 18.543 0.367 RESID 505 (A): H 8.564 8.564 8.169 0.395 RESID 506 (G): N 112.241 112.241 114.103 -1.862 RESID 506 (G): C 174.278 174.278 174.988 -0.710 RESID 506 (G): CA 46.725 46.725 45.275 1.450 RESID 506 (G): H 7.381 7.381 8.518 -1.137 RESID 507 (Q): N 117.382 117.382 119.034 -1.652 RESID 507 (Q): HA 4.364 4.364 4.629 -0.265 RESID 507 (Q): C 173.937 173.937 174.918 -0.981 RESID 507 (Q): CA 54.558 54.558 54.538 0.020 RESID 507 (Q): CB 30.073 30.073 30.725 -0.652 RESID 507 (Q): H 7.996 7.996 7.741 0.255 RESID 508 (M): N 116.957 116.957 114.981 1.976 RESID 508 (M): HA 5.388 5.388 4.792 0.596 RESID 508 (M): C 175.807 175.807 173.672 2.135 RESID 508 (M): CA 54.067 54.067 54.766 -0.699 RESID 508 (M): CB 37.198 37.198 36.446 0.752 RESID 508 (M): H 8.092 8.092 8.307 -0.215 RESID 509 (V): N 119.340 119.340 120.028 -0.688 RESID 509 (V): HA 4.956 4.956 4.607 0.349 RESID 509 (V): C 172.217 172.217 174.169 -1.952 RESID 509 (V): CA 59.471 59.471 60.928 -1.457 RESID 509 (V): CB 33.676 33.676 35.525 -1.849 RESID 509 (V): H 8.534 8.534 8.424 0.110 RESID 510 (T): N 124.533 124.533 126.173 -1.640 RESID 510 (T): HA 4.586 4.586 4.978 -0.392 RESID 510 (T): C 172.215 172.215 174.043 -1.828 RESID 510 (T): CA 62.119 62.119 61.552 0.567 RESID 510 (T): CB 69.407 69.407 69.413 -0.007 RESID 510 (T): H 8.301 8.301 8.752 -0.451 RESID 511 (V): N 127.002 127.002 128.791 -1.789 RESID 511 (V): HA 4.596 4.596 4.452 0.144 RESID 511 (V): C 176.667 176.667 175.129 1.538 RESID 511 (V): CA 61.382 61.382 62.755 -1.373 RESID 511 (V): CB 30.945 30.945 30.911 0.034 RESID 511 (V): H 8.796 8.796 8.813 -0.017 RESID 512 (W): N 131.479 131.479 129.142 2.337 RESID 512 (W): HA 5.338 5.338 5.270 0.068 RESID 512 (W): C 176.885 176.885 175.355 1.530 RESID 512 (W): CA 56.442 56.442 56.961 -0.519 RESID 512 (W): CB 30.701 30.701 31.273 -0.573 RESID 512 (W): H 9.924 9.924 9.199 0.725 RESID 513 (A): N 123.954 123.954 120.951 3.003 RESID 513 (A): HA 4.308 4.308 4.676 -0.368 RESID 513 (A): C 178.140 178.140 178.439 -0.299 RESID 513 (A): CA 52.211 52.211 50.961 1.250 RESID 513 (A): CB 18.745 18.745 20.133 -1.388 RESID 513 (A): H 9.048 9.048 8.644 0.404 RESID 514 (A): N 125.146 125.146 125.474 -0.328 RESID 514 (A): HA 3.951 3.951 4.089 -0.138 RESID 514 (A): C 179.519 179.519 179.176 0.343 RESID 514 (A): CA 54.804 54.804 54.877 -0.073 RESID 514 (A): CB 18.582 18.582 18.855 -0.273 RESID 514 (A): H 8.341 8.341 8.367 -0.026 RESID 515 (G): N 103.388 103.388 104.962 -1.574 RESID 515 (G): C 174.674 174.674 175.073 -0.399 RESID 515 (G): CA 45.878 45.878 45.405 0.473 RESID 515 (G): H 7.996 7.996 7.887 0.109 RESID 516 (A): N 120.140 120.140 122.327 -2.187 RESID 516 (A): HA 4.344 4.344 4.361 -0.017 RESID 516 (A): C 177.690 177.690 178.497 -0.807 RESID 516 (A): CA 53.139 53.139 52.352 0.787 RESID 516 (A): CB 20.547 20.547 18.964 1.583 RESID 516 (A): H 7.474 7.474 7.242 0.232 RESID 517 (G): N 105.720 105.720 107.810 -2.090 RESID 517 (G): C 173.650 173.650 174.759 -1.109 RESID 517 (G): CA 46.014 46.014 45.684 0.331 RESID 517 (G): H 7.779 7.779 7.710 0.069 RESID 518 (V): N 121.537 121.537 119.637 1.900 RESID 518 (V): HA 3.585 3.585 3.991 -0.406 RESID 518 (V): C 174.851 174.851 175.513 -0.662 RESID 518 (V): CA 61.274 61.274 61.574 -0.300 RESID 518 (V): CB 33.376 33.376 32.995 0.381 RESID 518 (V): H 7.499 7.499 7.736 -0.237 RESID 519 (A): N 128.295 128.295 130.978 -2.683 RESID 519 (A): HA 4.192 4.192 4.253 -0.061 RESID 519 (A): C 176.680 176.680 176.826 -0.146 RESID 519 (A): CA 51.283 51.283 51.927 -0.644 RESID 519 (A): CB 19.292 19.292 18.551 0.741 RESID 519 (A): H 7.960 7.960 8.150 -0.190 RESID 520 (H): N 122.643 122.643 125.341 -2.698 RESID 520 (H): HA 4.033 4.033 4.313 -0.280 RESID 520 (H): C 175.793 175.793 174.319 1.474 RESID 520 (H): CA 58.653 58.653 56.099 2.554 RESID 520 (H): CB 32.285 32.285 29.850 2.435 RESID 520 (H): H 8.394 8.394 8.832 -0.438 RESID 521 (S): N 121.247 121.247 124.118 -2.871 RESID 521 (S): HA 4.629 4.629 4.692 -0.063 RESID 521 (S): CA 55.843 55.843 55.904 -0.061 RESID 521 (S): CB 62.367 62.367 63.502 -1.135 RESID 521 (S): H 8.569 8.569 8.329 0.240 RESID 522 (P): HA 4.002 4.002 4.670 -0.668 RESID 522 (P): CA 62.244 62.244 62.665 -0.421 RESID 522 (P): CB 30.931 30.931 31.414 -0.483 RESID 523 (P): HA 4.672 4.672 4.731 -0.059 RESID 523 (P): C 177.786 177.786 178.537 -0.751 RESID 523 (P): CA 64.003 64.003 64.407 -0.404 RESID 523 (P): CB 34.905 34.905 32.443 2.462 RESID 524 (S): N 117.212 117.212 116.665 0.547 RESID 524 (S): HA 4.678 4.678 4.610 0.068 RESID 524 (S): C 174.851 174.851 174.658 0.193 RESID 524 (S): CA 61.874 61.874 61.248 0.626 RESID 524 (S): CB 64.057 64.057 63.435 0.622 RESID 524 (S): H 8.463 8.463 8.396 0.067 RESID 525 (T): N 121.588 121.588 118.587 3.001 RESID 525 (T): HA 4.859 4.859 5.003 -0.144 RESID 525 (T): C 172.094 172.094 173.086 -0.992 RESID 525 (T): CA 62.309 62.309 61.757 0.552 RESID 525 (T): CB 70.281 70.281 69.741 0.540 RESID 525 (T): H 7.631 7.631 7.946 -0.315 RESID 526 (L): N 127.274 127.274 128.771 -1.497 RESID 526 (L): HA 5.131 5.131 5.045 0.086 RESID 526 (L): C 175.916 175.916 175.387 0.529 RESID 526 (L): CA 52.075 52.075 53.906 -1.831 RESID 526 (L): CB 43.790 43.790 44.028 -0.238 RESID 526 (L): H 8.977 8.977 8.587 0.390 RESID 527 (V): N 124.056 124.056 119.894 4.162 RESID 527 (V): HA 4.869 4.869 4.578 0.291 RESID 527 (V): C 176.230 176.230 175.317 0.913 RESID 527 (V): CA 61.519 61.519 60.722 0.797 RESID 527 (V): CB 33.704 33.704 33.478 0.226 RESID 527 (V): H 10.724 10.724 7.981 2.743 RESID 528 (W): N 132.586 132.586 131.307 1.279 RESID 528 (W): HA 4.965 4.965 4.217 0.748 RESID 528 (W): C 173.391 173.391 174.406 -1.015 RESID 528 (W): CA 53.303 53.303 54.563 -1.260 RESID 528 (W): CB 28.245 28.245 28.036 0.209 RESID 528 (W): H 9.400 9.400 8.271 1.129 RESID 529 (K): N 126.644 126.644 127.743 -1.099 RESID 529 (K): HA 3.839 3.839 4.034 -0.195 RESID 529 (K): C 177.581 177.581 177.114 0.467 RESID 529 (K): CA 58.543 58.543 57.577 0.966 RESID 529 (K): CB 32.176 32.176 32.783 -0.607 RESID 529 (K): H 8.153 8.153 7.944 0.209 RESID 530 (G): N 110.385 110.385 113.405 -3.020 RESID 530 (G): C 172.367 172.367 174.347 -1.980 RESID 530 (G): CA 45.278 45.278 44.788 0.490 RESID 530 (G): H 8.363 8.363 8.504 -0.141 RESID 531 (Q): N 121.162 121.162 122.950 -1.788 RESID 531 (Q): HA 3.972 3.972 4.385 -0.413 RESID 531 (Q): CA 52.620 52.620 53.372 -0.752 RESID 531 (Q): CB 27.595 27.595 27.241 0.353 RESID 531 (Q): H 6.815 6.815 7.239 -0.424 RESID 532 (S): N 122.728 122.728 120.380 2.348 RESID 532 (S): HA 3.866 3.866 4.246 -0.380 RESID 532 (S): C 174.537 174.537 176.156 -1.619 RESID 532 (S): CA 61.983 61.983 61.449 0.534 RESID 532 (S): CB 62.802 62.802 63.041 -0.239 RESID 532 (S): H 8.662 8.662 8.327 0.335 RESID 533 (S): N 110.811 110.811 117.432 -6.621 RESID 533 (S): HA 4.240 4.240 4.328 -0.088 RESID 533 (S): C 174.087 174.087 175.072 -0.985 RESID 533 (S): CA 56.633 56.633 59.788 -3.155 RESID 533 (S): CB 64.658 64.658 63.776 0.882 RESID 533 (S): H 7.134 7.134 7.874 -0.740 RESID 534 (W): N 126.133 126.133 122.362 3.771 RESID 534 (W): HA 4.098 4.098 4.142 -0.044 RESID 534 (W): C 176.066 176.066 175.952 0.114 RESID 534 (W): CA 60.127 60.127 57.578 2.549 RESID 534 (W): CB 28.764 28.764 28.558 0.206 RESID 534 (W): H 9.764 9.764 7.831 1.933 RESID 535 (G): N 105.907 105.907 106.574 -0.667 RESID 535 (G): C 172.217 172.217 174.184 -1.967 RESID 535 (G): CA 44.240 44.240 45.302 -1.062 RESID 535 (G): H 8.095 8.095 7.886 0.209 RESID 536 (T): N 111.253 111.253 113.029 -1.776 RESID 536 (T): HA 3.859 3.859 4.363 -0.504 RESID 536 (T): C 172.872 172.872 174.850 -1.978 RESID 536 (T): CA 59.635 59.635 61.629 -1.994 RESID 536 (T): CB 70.526 70.526 69.284 1.242 RESID 536 (T): H 7.913 7.913 7.582 0.331 RESID 537 (G): N 107.712 107.712 114.282 -6.570 RESID 537 (G): C 172.709 172.709 174.071 -1.362 RESID 537 (G): CA 45.166 45.166 43.806 1.360 RESID 537 (G): H 7.533 7.533 8.251 -0.718 RESID 538 (E): N 118.864 118.864 117.167 1.697 RESID 538 (E): HA 4.136 4.136 4.163 -0.027 RESID 538 (E): C 176.353 176.353 175.360 0.993 RESID 538 (E): CA 58.352 58.352 57.286 1.066 RESID 538 (E): CB 30.156 30.156 30.185 -0.029 RESID 538 (E): H 8.558 8.558 8.583 -0.025 RESID 539 (S): N 110.419 110.419 114.014 -3.595 RESID 539 (S): HA 4.963 4.963 4.906 0.057 RESID 539 (S): C 173.787 173.787 172.557 1.230 RESID 539 (S): CA 57.125 57.125 57.532 -0.407 RESID 539 (S): CB 64.439 64.439 65.648 -1.210 RESID 539 (S): H 7.620 7.620 7.584 0.036 RESID 540 (F): N 118.778 118.778 119.056 -0.278 RESID 540 (F): HA 5.081 5.081 5.135 -0.054 RESID 540 (F): C 176.052 176.052 172.902 3.150 RESID 540 (F): CA 56.789 56.789 56.988 -0.199 RESID 540 (F): CB 40.760 40.760 41.013 -0.253 RESID 540 (F): H 8.318 8.318 8.748 -0.430 RESID 542 (T): HA 5.468 5.468 4.921 0.547 RESID 542 (T): C 172.381 172.381 172.865 -0.484 RESID 542 (T): CA 61.818 61.818 62.043 -0.225 RESID 542 (T): CB 70.990 70.990 70.813 0.177 RESID 543 (V): N 124.771 124.771 127.270 -2.499 RESID 543 (V): HA 4.864 4.864 4.590 0.274 RESID 543 (V): C 173.132 173.132 174.035 -0.903 RESID 543 (V): CA 60.099 60.099 60.924 -0.825 RESID 543 (V): CB 36.433 36.433 34.302 2.131 RESID 543 (V): H 9.380 9.380 8.812 0.568 RESID 544 (L): N 128.789 128.789 127.222 1.567 RESID 544 (L): HA 5.320 5.320 5.133 0.187 RESID 544 (L): C 174.237 174.237 175.181 -0.944 RESID 544 (L): CA 53.193 53.193 53.641 -0.447 RESID 544 (L): CB 45.879 45.879 44.886 0.993 RESID 544 (L): H 8.948 8.948 8.545 0.403 RESID 545 (V): N 127.002 127.002 126.080 0.922 RESID 545 (V): HA 4.854 4.854 4.744 0.111 RESID 545 (V): C 175.206 175.206 174.730 0.476 RESID 545 (V): CA 59.334 59.334 60.364 -1.030 RESID 545 (V): CB 34.495 34.495 34.505 -0.010 RESID 545 (V): H 9.564 9.564 8.963 0.601 RESID 546 (N): N 121.179 121.179 120.994 0.185 RESID 546 (N): HA 2.897 2.897 3.809 -0.912 RESID 546 (N): C 176.885 176.885 175.325 1.560 RESID 546 (N): CA 50.409 50.409 51.215 -0.806 RESID 546 (N): CB 36.639 36.639 39.586 -2.947 RESID 546 (N): H 8.016 8.016 7.953 0.063 RESID 547 (A): N 119.834 119.834 121.772 -1.938 RESID 547 (A): HA 3.866 3.866 3.934 -0.068 RESID 547 (A): C 177.772 177.772 178.202 -0.430 RESID 547 (A): CA 54.504 54.504 54.440 0.064 RESID 547 (A): CB 18.200 18.200 18.440 -0.240 RESID 547 (A): H 6.444 6.444 8.024 -1.580 RESID 548 (D): N 115.646 115.646 117.412 -1.766 RESID 548 (D): HA 4.644 4.644 4.358 0.286 RESID 548 (D): C 176.052 176.052 177.442 -1.390 RESID 548 (D): CA 54.067 54.067 55.546 -1.479 RESID 548 (D): CB 41.674 41.674 41.292 0.382 RESID 548 (D): H 7.181 7.181 8.035 -0.854 RESID 549 (G): N 107.167 107.167 106.723 0.444 RESID 549 (G): C 173.841 173.841 173.846 -0.005 RESID 549 (G): CA 45.455 45.455 44.561 0.894 RESID 549 (G): H 7.738 7.738 7.566 0.172 RESID 550 (E): N 121.196 121.196 119.916 1.280 RESID 550 (E): HA 4.112 4.112 4.387 -0.275 RESID 550 (E): C 175.588 175.588 175.462 0.126 RESID 550 (E): CA 54.831 54.831 55.030 -0.199 RESID 550 (E): CB 29.937 29.937 30.684 -0.747 RESID 550 (E): H 7.587 7.587 7.617 -0.030 RESID 551 (E): N 123.886 123.886 123.247 0.639 RESID 551 (E): HA 4.276 4.276 4.328 -0.052 RESID 551 (E): C 176.817 176.817 176.627 0.190 RESID 551 (E): CA 56.796 56.796 56.621 0.175 RESID 551 (E): CB 28.955 28.955 28.916 0.038 RESID 551 (E): H 8.697 8.697 8.731 -0.034 RESID 552 (V): N 120.055 120.055 119.289 0.766 RESID 552 (V): HA 4.364 4.364 4.059 0.305 RESID 552 (V): C 175.998 175.998 175.619 0.379 RESID 552 (V): CA 61.655 61.655 63.119 -1.464 RESID 552 (V): CB 33.049 33.049 32.563 0.486 RESID 552 (V): H 8.845 8.845 8.146 0.699 RESID 553 (A): N 122.098 122.098 121.614 0.484 RESID 553 (A): HA 4.890 4.890 4.761 0.129 RESID 553 (A): C 175.261 175.261 175.148 0.113 RESID 553 (A): CA 52.757 52.757 50.937 1.820 RESID 553 (A): CB 22.267 22.267 22.156 0.111 RESID 553 (A): H 7.788 7.788 7.707 0.081 RESID 554 (M): N 118.217 118.217 120.646 -2.429 RESID 554 (M): HA 5.286 5.286 5.250 0.036 RESID 554 (M): C 174.428 174.428 173.930 0.498 RESID 554 (M): CA 55.104 55.104 55.147 -0.043 RESID 554 (M): CB 35.342 35.342 36.731 -1.389 RESID 554 (M): H 8.693 8.693 8.463 0.230 RESID 555 (R): N 122.132 122.132 123.194 -1.062 RESID 555 (R): HA 4.900 4.900 4.972 -0.072 RESID 555 (R): CA 56.388 56.388 53.684 2.704 RESID 555 (R): CB 34.378 34.378 34.519 -0.141 RESID 555 (R): H 8.919 8.919 9.116 -0.197 RESID 556 (T): HA 4.685 4.685 4.894 -0.209 RESID 556 (T): C 172.436 172.436 173.551 -1.115 RESID 556 (T): CA 61.382 61.382 61.714 -0.332 RESID 556 (T): CB 70.444 70.444 70.454 -0.010 RESID 557 (V): N 124.976 124.976 126.997 -2.021 RESID 557 (V): HA 4.146 4.146 4.143 0.003 RESID 557 (V): C 173.937 173.937 173.616 0.321 RESID 557 (V): CA 61.109 61.109 60.942 0.167 RESID 557 (V): CB 33.759 33.759 34.418 -0.659 RESID 557 (V): H 8.127 8.127 8.745 -0.618 RESID 558 (K): N 125.384 125.384 125.736 -0.352 RESID 558 (K): HA 4.706 4.706 4.421 0.285 RESID 558 (K): C 175.534 175.534 175.638 -0.104 RESID 558 (K): CA 54.886 54.886 54.100 0.786 RESID 558 (K): CB 34.673 34.673 33.748 0.925 RESID 558 (K): H 8.289 8.289 8.332 -0.043 RESID 559 (K): N 124.005 124.005 126.180 -2.175 RESID 559 (K): HA 4.310 4.310 4.128 0.182 RESID 559 (K): C 176.571 176.571 176.142 0.429 RESID 559 (K): CA 56.742 56.742 57.274 -0.532 RESID 559 (K): CB 33.362 33.362 31.654 1.708 RESID 559 (K): H 8.461 8.461 8.515 -0.054 RESID 560 (S): N 117.195 117.195 122.329 -5.134 RESID 560 (S): HA 4.384 4.384 4.540 -0.156 RESID 560 (S): C 174.565 174.565 174.000 0.565 RESID 560 (S): CA 58.434 58.434 59.053 -0.619 RESID 560 (S): CB 63.812 63.812 64.306 -0.494 RESID 560 (S): H 8.465 8.465 8.252 0.213 RESID 561 (S): N 118.149 118.149 116.190 1.959 RESID 561 (S): HA 4.412 4.412 4.357 0.055 RESID 561 (S): C 174.456 174.456 174.196 0.260 RESID 561 (S): CA 58.489 58.489 58.466 0.023 RESID 561 (S): CB 63.811 63.811 63.658 0.152 RESID 561 (S): H 8.336 8.336 8.357 -0.021 RESID 562 (V): N 121.332 121.332 122.440 -1.108 RESID 562 (V): HA 4.035 4.035 3.953 0.082 RESID 562 (V): C 176.066 176.066 175.482 0.584 RESID 562 (V): CA 62.446 62.446 63.439 -0.993 RESID 562 (V): CB 32.394 32.394 32.056 0.338 RESID 562 (V): H 7.982 7.982 8.289 -0.307 RESID 563 (M): N 124.022 124.022 118.395 5.627 RESID 563 (M): HA 4.385 4.385 4.689 -0.304 RESID 563 (M): C 176.039 176.039 176.012 0.027 RESID 563 (M): CA 55.350 55.350 54.698 0.652 RESID 563 (M): CB 32.503 32.503 33.681 -1.178 RESID 563 (M): H 8.295 8.295 7.623 0.672 RESID 564 (R): N 122.677 122.677 121.671 1.006 RESID 564 (R): HA 4.262 4.262 4.434 -0.172 RESID 564 (R): C 176.298 176.298 175.836 0.462 RESID 564 (R): CA 56.087 56.087 55.511 0.576 RESID 564 (R): CB 30.702 30.702 30.927 -0.225 RESID 564 (R): H 8.295 8.295 8.367 -0.072 RESID 565 (E): N 121.945 121.945 120.130 1.815 RESID 565 (E): HA 4.160 4.160 4.131 0.029 RESID 565 (E): C 176.080 176.080 175.253 0.827 RESID 565 (E): CA 56.906 56.906 56.506 0.400 RESID 565 (E): CB 29.774 29.774 29.795 -0.021 RESID 565 (E): H 8.470 8.470 8.508 -0.038 RESID 566 (N): N 118.761 118.761 121.545 -2.784 RESID 566 (N): HA 4.617 4.617 4.897 -0.280 RESID 566 (N): C 175.315 175.315 175.777 -0.462 RESID 566 (N): CA 53.193 53.193 52.659 0.534 RESID 566 (N): CB 38.836 38.836 38.436 0.400 RESID 566 (N): H 8.341 8.341 8.501 -0.160 RESID 567 (E): N 121.349 121.349 120.905 0.444 RESID 567 (E): HA 4.152 4.152 4.083 0.069 RESID 567 (E): C 176.243 176.243 176.326 -0.083 RESID 567 (E): CA 56.906 56.906 58.248 -1.342 RESID 567 (E): CB 29.992 29.992 29.888 0.104 RESID 567 (E): H 8.349 8.349 8.432 -0.083 RESID 568 (N): N 118.761 118.761 119.479 -0.718 RESID 568 (N): HA 4.712 4.712 4.864 -0.152 RESID 568 (N): C 174.551 174.551 174.981 -0.430 RESID 568 (N): CA 53.193 53.193 53.141 0.053 RESID 568 (N): CB 39.327 39.327 38.519 0.808 RESID 568 (N): H 8.397 8.397 8.375 0.022 N HA C CA CB H RESID 451 (S): -3.425 0.068 -1.062 0.276 2.041 0.073 RESID 452 (G): -4.319 ----- -0.415 -1.600 ----- -0.381 RESID 453 (S): 1.091 -0.331 0.511 0.718 -0.934 -0.103 RESID 454 (V): -1.986 0.755 -1.218 -1.034 0.386 -0.109 RESID 455 (S): -2.486 -0.335 0.441 -1.181 -0.865 0.122 RESID 456 (I): -4.079 0.020 -0.564 -0.698 0.881 -0.524 RESID 457 (E): -0.635 -0.015 -1.128 -2.853 -0.389 -0.181 RESID 458 (E): 1.667 -0.537 0.021 1.691 -1.997 -0.459 RESID 459 (I): 2.836 -0.230 -0.449 0.084 -1.161 -0.157 RESID 460 (D): -0.050 -0.089 0.357 -0.231 0.473 -0.684 RESID 461 (L): 6.919 -0.030 0.429 -0.260 -0.617 0.776 RESID 462 (E): -1.604 -0.021 0.350 -1.337 -1.318 -0.339 RESID 463 (G): 0.089 ----- -0.390 1.743 ----- -0.605 RESID 464 (K): -0.019 0.231 1.562 2.895 0.238 1.456 RESID 465 (F): -3.414 0.077 1.040 1.091 -0.463 -0.449 RESID 466 (V): -0.677 -0.592 -1.691 1.090 1.385 -1.258 RESID 467 (Q): -0.895 0.743 0.090 -0.922 5.046 -0.198 RESID 468 (L): -4.133 0.180 -0.453 -0.842 -0.293 0.185 RESID 469 (K): -1.427 0.025 -0.954 0.295 1.655 -0.342 RESID 470 (N): -2.642 -0.210 0.436 -1.183 -2.560 -0.481 RESID 471 (N): -2.187 -0.365 0.915 1.253 -0.187 0.138 RESID 472 (S): -0.200 0.132 -0.816 -0.005 0.548 0.198 RESID 473 (D): -3.983 -0.017 -0.085 -2.966 -0.984 -0.473 RESID 474 (K): 2.006 0.062 1.146 -0.709 1.255 0.705 RESID 475 (D): 6.719 -0.326 -1.123 0.545 0.114 0.421 RESID 476 (Q): -4.787 0.223 -1.219 -2.140 2.647 -0.353 RESID 477 (S): -0.839 -0.031 0.820 -0.224 0.048 0.006 RESID 478 (L): 0.877 -1.748 0.524 -1.980 -0.963 0.176 RESID 479 (G): -1.156 ----- 1.189 2.291 ----- -0.930 RESID 480 (N): -2.726 -0.316 -0.706 1.123 -1.344 -1.247 RESID 481 (W): 3.248 -0.342 0.096 1.015 -1.922 1.084 RESID 482 (R): -1.246 0.900 0.850 -0.850 1.314 0.239 RESID 483 (I): -5.770 0.058 -0.151 -0.404 1.664 0.220 RESID 484 (K): -3.498 0.763 -0.302 -1.903 1.290 1.115 RESID 485 (R): -0.316 0.698 0.071 -1.635 ----- 0.641 RESID 486 (Q): -1.162 0.312 0.221 0.140 1.176 0.474 RESID 487 (V): 0.017 0.341 -1.698 -1.869 0.687 0.278 RESID 488 (L): 3.038 0.028 -1.534 -1.234 -0.218 -0.122 RESID 489 (E): -0.254 -0.013 -1.240 -0.662 -1.782 0.250 RESID 490 (G): 1.938 ----- 0.194 0.122 ----- 0.415 RESID 491 (E): -1.080 0.018 0.110 -0.471 1.006 -0.234 RESID 492 (E): -1.552 -0.241 -0.386 0.689 0.078 -0.023 RESID 493 (I): 2.426 -0.029 0.419 0.692 -0.315 0.215 RESID 494 (A): -4.091 0.276 -1.684 0.564 1.590 0.206 RESID 495 (Y): -0.618 -0.799 -0.481 1.146 1.243 -0.184 RESID 496 (K): 2.218 0.396 0.170 -0.992 1.264 -0.741 RESID 497 (F): 4.452 -0.247 2.687 1.586 0.475 0.262 RESID 498 (T): 4.544 -0.225 ----- 1.621 -1.358 0.416 RESID 499 (P): ----- -0.706 0.014 1.702 0.513 ----- RESID 500 (K): -2.055 0.250 -0.277 -1.940 0.054 -0.062 RESID 501 (Y): 0.312 -0.674 1.082 3.396 -0.515 -0.222 RESID 502 (I): 2.576 -0.598 -0.747 -0.236 -0.439 -0.948 RESID 503 (L): 0.319 -0.141 0.898 -0.596 -2.282 -0.145 RESID 504 (R): 4.196 -0.449 -0.308 1.714 -0.386 0.219 RESID 505 (A): -0.335 -0.553 0.449 0.183 0.367 0.395 RESID 506 (G): -1.862 ----- -0.710 1.450 ----- -1.137 RESID 507 (Q): -1.652 -0.265 -0.981 0.020 -0.652 0.255 RESID 508 (M): 1.976 0.596 2.135 -0.699 0.752 -0.215 RESID 509 (V): -0.688 0.349 -1.952 -1.457 -1.849 0.110 RESID 510 (T): -1.640 -0.392 -1.828 0.567 -0.007 -0.451 RESID 511 (V): -1.789 0.144 1.538 -1.373 0.034 -0.017 RESID 512 (W): 2.337 0.068 1.530 -0.519 -0.573 0.725 RESID 513 (A): 3.003 -0.368 -0.299 1.250 -1.388 0.404 RESID 514 (A): -0.328 -0.138 0.343 -0.073 -0.273 -0.026 RESID 515 (G): -1.574 ----- -0.399 0.473 ----- 0.109 RESID 516 (A): -2.187 -0.017 -0.807 0.787 1.583 0.232 RESID 517 (G): -2.090 ----- -1.109 0.331 ----- 0.069 RESID 518 (V): 1.900 -0.406 -0.662 -0.300 0.381 -0.237 RESID 519 (A): -2.683 -0.061 -0.146 -0.644 0.741 -0.190 RESID 520 (H): -2.698 -0.280 1.474 2.554 2.435 -0.438 RESID 521 (S): -2.871 -0.063 ----- -0.061 -1.135 0.240 RESID 522 (P): ----- -0.668 ----- -0.421 -0.483 ----- RESID 523 (P): ----- -0.059 -0.751 -0.404 2.462 ----- RESID 524 (S): 0.547 0.068 0.193 0.626 0.622 0.067 RESID 525 (T): 3.001 -0.144 -0.992 0.552 0.540 -0.315 RESID 526 (L): -1.497 0.086 0.529 -1.831 -0.238 0.390 RESID 527 (V): 4.162 0.291 0.913 0.797 0.226 2.743 RESID 528 (W): 1.279 0.748 -1.015 -1.260 0.209 1.129 RESID 529 (K): -1.099 -0.195 0.467 0.966 -0.607 0.209 RESID 530 (G): -3.020 ----- -1.980 0.490 ----- -0.141 RESID 531 (Q): -1.788 -0.413 ----- -0.752 0.353 -0.424 RESID 532 (S): 2.348 -0.380 -1.619 0.534 -0.239 0.335 RESID 533 (S): -6.621 -0.088 -0.985 -3.155 0.882 -0.740 RESID 534 (W): 3.771 -0.044 0.114 2.549 0.206 1.933 RESID 535 (G): -0.667 ----- -1.967 -1.062 ----- 0.209 RESID 536 (T): -1.776 -0.504 -1.978 -1.994 1.242 0.331 RESID 537 (G): -6.570 ----- -1.362 1.360 ----- -0.718 RESID 538 (E): 1.697 -0.027 0.993 1.066 -0.029 -0.025 RESID 539 (S): -3.595 0.057 1.230 -0.407 -1.210 0.036 RESID 540 (F): -0.278 -0.054 3.150 -0.199 -0.253 -0.430 RESID 542 (T): ----- 0.547 -0.484 -0.225 0.177 ----- RESID 543 (V): -2.499 0.274 -0.903 -0.825 2.131 0.568 RESID 544 (L): 1.567 0.187 -0.944 -0.447 0.993 0.403 RESID 545 (V): 0.922 0.111 0.476 -1.030 -0.010 0.601 RESID 546 (N): 0.185 -0.912 1.560 -0.806 -2.947 0.063 RESID 547 (A): -1.938 -0.068 -0.430 0.064 -0.240 -1.580 RESID 548 (D): -1.766 0.286 -1.390 -1.479 0.382 -0.854 RESID 549 (G): 0.444 ----- -0.005 0.894 ----- 0.172 RESID 550 (E): 1.280 -0.275 0.126 -0.199 -0.747 -0.030 RESID 551 (E): 0.639 -0.052 0.190 0.175 0.038 -0.034 RESID 552 (V): 0.766 0.305 0.379 -1.464 0.486 0.699 RESID 553 (A): 0.484 0.129 0.113 1.820 0.111 0.081 RESID 554 (M): -2.429 0.036 0.498 -0.043 -1.389 0.230 RESID 555 (R): -1.062 -0.072 ----- 2.704 -0.141 -0.197 RESID 556 (T): ----- -0.209 -1.115 -0.332 -0.010 ----- RESID 557 (V): -2.021 0.003 0.321 0.167 -0.659 -0.618 RESID 558 (K): -0.352 0.285 -0.104 0.786 0.925 -0.043 RESID 559 (K): -2.175 0.182 0.429 -0.532 1.708 -0.054 RESID 560 (S): -5.134 -0.156 0.565 -0.619 -0.494 0.213 RESID 561 (S): 1.959 0.055 0.260 0.023 0.152 -0.021 RESID 562 (V): -1.108 0.082 0.584 -0.993 0.338 -0.307 RESID 563 (M): 5.627 -0.304 0.027 0.652 -1.178 0.672 RESID 564 (R): 1.006 -0.172 0.462 0.576 -0.225 -0.072 RESID 565 (E): 1.815 0.029 0.827 0.400 -0.021 -0.038 RESID 566 (N): -2.784 -0.280 -0.462 0.534 0.400 -0.160 RESID 567 (E): 0.444 0.069 -0.083 -1.342 0.104 -0.083 RESID 568 (N): -0.718 -0.152 -0.430 0.053 0.808 0.022 DATA CS_STAT_INFO N RMS: 2.646 ppm Count: 113 Average Difference: 0.445 +/- 2.620 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 129 Average Difference: 0.021 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 113 Average Difference: 0.098 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 118 Average Difference: 0.029 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 106 Average Difference: -0.107 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 113 Average Difference: -0.023 +/- 0.588 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 125.510 -0.330 RESID 450 (A): HA 4.706 4.706 4.487 0.219 RESID 450 (A): C 177.226 177.226 177.831 -0.605 RESID 450 (A): CA 52.757 52.757 51.993 0.764 RESID 450 (A): CB 20.411 20.411 18.069 2.342 RESID 450 (A): H 8.484 8.484 8.556 -0.072 RESID 451 (S): N 115.714 115.714 119.879 -4.165 RESID 451 (S): HA 4.513 4.513 4.371 0.142 RESID 451 (S): C 174.742 174.742 175.581 -0.839 RESID 451 (S): CA 58.516 58.516 59.754 -1.238 RESID 451 (S): CB 64.159 64.159 62.302 1.857 RESID 451 (S): H 8.487 8.487 8.123 0.364 RESID 452 (G): N 111.509 111.509 115.940 -4.431 RESID 452 (G): C 174.401 174.401 174.599 -0.198 RESID 452 (G): CA 45.059 45.059 47.067 -2.008 RESID 452 (G): H 8.198 8.198 8.696 -0.498 RESID 453 (S): N 116.191 116.191 114.805 1.386 RESID 453 (S): HA 4.364 4.364 4.834 -0.470 RESID 453 (S): C 173.432 173.432 173.208 0.224 RESID 453 (S): CA 59.744 59.744 59.254 0.490 RESID 453 (S): CB 64.335 64.335 65.874 -1.539 RESID 453 (S): H 8.494 8.494 8.313 0.181 RESID 454 (V): N 121.656 121.656 121.558 0.098 RESID 454 (V): HA 5.035 5.035 4.306 0.729 RESID 454 (V): C 174.606 174.606 175.357 -0.751 RESID 454 (V): CA 61.055 61.055 61.669 -0.614 RESID 454 (V): CB 32.503 32.503 33.276 -0.773 RESID 454 (V): H 7.830 7.830 8.002 -0.172 RESID 455 (S): N 119.323 119.323 116.475 2.848 RESID 455 (S): HA 4.672 4.672 4.852 -0.180 RESID 455 (S): C 174.426 174.426 173.116 1.310 RESID 455 (S): CA 55.268 55.268 56.065 -0.797 RESID 455 (S): CB 65.162 65.162 65.910 -0.748 RESID 455 (S): H 9.065 9.065 8.478 0.587 RESID 456 (I): N 119.468 119.468 123.881 -4.413 RESID 456 (I): HA 4.180 4.180 4.432 -0.252 RESID 456 (I): C 175.506 175.506 176.559 -1.053 RESID 456 (I): CA 61.328 61.328 61.667 -0.339 RESID 456 (I): CB 37.962 37.962 36.776 1.186 RESID 456 (I): H 8.295 8.295 8.751 -0.456 RESID 457 (E): N 129.726 129.726 129.796 -0.070 RESID 457 (E): HA 4.228 4.228 4.218 0.010 RESID 457 (E): C 175.179 175.179 176.279 -1.100 RESID 457 (E): CA 55.432 55.432 58.393 -2.961 RESID 457 (E): CB 30.142 30.142 30.563 -0.421 RESID 457 (E): H 8.393 8.393 8.553 -0.160 RESID 458 (E): N 117.076 117.076 115.881 1.195 RESID 458 (E): HA 4.168 4.168 4.666 -0.498 RESID 458 (E): C 174.701 174.701 174.388 0.313 RESID 458 (E): CA 56.906 56.906 55.568 1.338 RESID 458 (E): CB 31.848 31.848 34.170 -2.322 RESID 458 (E): H 7.489 7.489 7.858 -0.369 RESID 459 (I): N 122.183 122.183 119.771 2.412 RESID 459 (I): HA 3.764 3.764 3.953 -0.189 RESID 459 (I): C 174.169 174.169 174.589 -0.420 RESID 459 (I): CA 59.526 59.526 59.386 0.140 RESID 459 (I): CB 40.309 40.309 41.185 -0.876 RESID 459 (I): H 8.126 8.126 8.247 -0.121 RESID 460 (D): N 123.205 123.205 123.070 0.135 RESID 460 (D): HA 4.183 4.183 4.226 -0.043 RESID 460 (D): C 178.318 178.318 177.795 0.523 RESID 460 (D): CA 53.930 53.930 53.624 0.306 RESID 460 (D): CB 42.807 42.807 42.494 0.313 RESID 460 (D): H 6.704 6.704 7.329 -0.625 RESID 461 (L): N 128.551 128.551 121.544 7.007 RESID 461 (L): HA 4.064 4.064 4.099 -0.035 RESID 461 (L): C 177.513 177.513 177.899 -0.386 RESID 461 (L): CA 57.124 57.124 57.044 0.080 RESID 461 (L): CB 41.237 41.237 41.864 -0.627 RESID 461 (L): H 9.012 9.012 8.291 0.721 RESID 462 (E): N 115.101 115.101 118.378 -3.277 RESID 462 (E): HA 4.283 4.283 4.366 -0.083 RESID 462 (E): C 177.062 177.062 177.753 -0.691 RESID 462 (E): CA 55.759 55.759 57.228 -1.469 RESID 462 (E): CB 29.569 29.569 30.545 -0.976 RESID 462 (E): H 7.588 7.588 8.186 -0.598 RESID 463 (G): N 106.299 106.299 107.095 -0.796 RESID 463 (G): C 174.824 174.824 175.032 -0.208 RESID 463 (G): CA 46.806 46.806 45.453 1.353 RESID 463 (G): H 7.372 7.372 8.063 -0.691 RESID 464 (K): N 118.744 118.744 119.046 -0.302 RESID 464 (K): HA 4.562 4.562 4.213 0.349 RESID 464 (K): C 177.076 177.076 174.853 2.223 RESID 464 (K): CA 59.963 59.963 57.989 1.974 RESID 464 (K): CB 33.111 33.111 32.914 0.197 RESID 464 (K): H 9.547 9.547 8.244 1.303 RESID 465 (F): N 109.125 109.125 112.733 -3.608 RESID 465 (F): HA 5.514 5.514 5.179 0.335 RESID 465 (F): C 174.183 174.183 172.559 1.624 RESID 465 (F): CA 56.632 56.632 55.108 1.524 RESID 465 (F): CB 40.599 40.599 41.033 -0.434 RESID 465 (F): H 6.740 6.740 7.012 -0.272 RESID 466 (V): N 119.579 119.579 119.493 0.086 RESID 466 (V): HA 3.709 3.709 4.029 -0.320 RESID 466 (V): C 172.668 172.668 174.019 -1.351 RESID 466 (V): CA 62.692 62.692 61.156 1.536 RESID 466 (V): CB 36.215 36.215 34.697 1.518 RESID 466 (V): H 7.628 7.628 8.332 -0.704 RESID 467 (Q): N 126.831 126.831 127.079 -0.248 RESID 467 (Q): HA 5.449 5.449 4.874 0.575 RESID 467 (Q): C 174.797 174.797 174.734 0.063 RESID 467 (Q): CA 54.121 54.121 54.404 -0.283 RESID 467 (Q): CB 34.623 34.623 29.965 4.658 RESID 467 (Q): H 8.392 8.392 8.657 -0.265 RESID 468 (L): N 123.018 123.018 129.377 -6.359 RESID 468 (L): HA 5.422 5.422 5.250 0.172 RESID 468 (L): C 175.588 175.588 175.180 0.408 RESID 468 (L): CA 52.702 52.702 53.801 -1.099 RESID 468 (L): CB 45.046 45.046 44.174 0.872 RESID 468 (L): H 9.103 9.103 8.577 0.526 RESID 469 (K): N 118.983 118.983 123.855 -4.872 RESID 469 (K): HA 4.852 4.852 4.907 -0.055 RESID 469 (K): C 173.309 173.309 175.131 -1.822 RESID 469 (K): CA 54.994 54.994 53.827 1.167 RESID 469 (K): CB 38.246 38.246 35.810 2.436 RESID 469 (K): H 8.496 8.496 8.570 -0.074 RESID 470 (N): N 121.758 121.758 125.352 -3.594 RESID 470 (N): HA 4.788 4.788 4.796 -0.008 RESID 470 (N): C 174.496 174.496 175.448 -0.952 RESID 470 (N): CA 51.119 51.119 52.398 -1.280 RESID 470 (N): CB 37.559 37.559 38.768 -1.209 RESID 470 (N): H 8.283 8.283 8.725 -0.442 RESID 471 (N): N 122.422 122.422 124.841 -2.419 RESID 471 (N): HA 4.588 4.588 4.699 -0.111 RESID 471 (N): C 174.810 174.810 175.245 -0.435 RESID 471 (N): CA 53.985 53.985 53.971 0.014 RESID 471 (N): CB 39.600 39.600 38.937 0.663 RESID 471 (N): H 8.681 8.681 8.451 0.230 RESID 472 (S): N 116.446 116.446 116.041 0.405 RESID 472 (S): HA 4.719 4.719 4.518 0.201 RESID 472 (S): C 172.804 172.804 174.609 -1.805 RESID 472 (S): CA 57.288 57.288 58.711 -1.423 RESID 472 (S): CB 66.241 66.241 64.507 1.734 RESID 472 (S): H 8.370 8.370 7.744 0.626 RESID 473 (D): N 117.706 117.706 121.689 -3.983 RESID 473 (D): HA 4.474 4.474 4.472 0.002 RESID 473 (D): C 175.343 175.343 176.170 -0.827 RESID 473 (D): CA 53.521 53.521 55.437 -1.916 RESID 473 (D): CB 40.322 40.322 41.080 -0.758 RESID 473 (D): H 8.254 8.254 8.694 -0.440 RESID 474 (K): N 120.209 120.209 118.489 1.720 RESID 474 (K): HA 4.569 4.569 4.449 0.120 RESID 474 (K): C 175.397 175.397 174.789 0.608 RESID 474 (K): CA 54.012 54.012 54.807 -0.795 RESID 474 (K): CB 35.383 35.383 34.077 1.306 RESID 474 (K): H 8.305 8.305 7.686 0.619 RESID 475 (D): N 124.993 124.993 120.872 4.121 RESID 475 (D): HA 3.975 3.975 4.459 -0.484 RESID 475 (D): C 174.810 174.810 175.952 -1.142 RESID 475 (D): CA 54.995 54.995 54.423 0.572 RESID 475 (D): CB 40.364 40.364 41.431 -1.067 RESID 475 (D): H 8.722 8.722 8.377 0.345 RESID 476 (Q): N 120.549 120.549 125.677 -5.128 RESID 476 (Q): HA 4.436 4.436 4.310 0.126 RESID 476 (Q): C 174.019 174.019 175.036 -1.017 RESID 476 (Q): CA 53.138 53.138 54.935 -1.797 RESID 476 (Q): CB 31.466 31.466 29.086 2.380 RESID 476 (Q): H 7.878 7.878 8.156 -0.278 RESID 477 (S): N 121.537 121.537 121.784 -0.247 RESID 477 (S): HA 4.229 4.229 4.285 -0.056 RESID 477 (S): C 174.565 174.565 174.215 0.350 RESID 477 (S): CA 58.706 58.706 58.419 0.287 RESID 477 (S): CB 62.965 62.965 62.665 0.300 RESID 477 (S): H 8.748 8.748 8.585 0.163 RESID 478 (L): N 127.751 127.751 125.567 2.184 RESID 478 (L): HA 2.631 2.631 4.287 -1.656 RESID 478 (L): C 176.789 176.789 177.081 -0.292 RESID 478 (L): CA 52.102 52.102 54.648 -2.546 RESID 478 (L): CB 42.343 42.343 43.209 -0.866 RESID 478 (L): H 7.856 7.856 7.729 0.127 RESID 479 (G): N 107.525 107.525 106.987 0.538 RESID 479 (G): C 176.653 176.653 175.553 1.100 RESID 479 (G): CA 48.062 48.062 45.873 2.189 RESID 479 (G): H 7.728 7.728 8.767 -1.039 RESID 480 (N): N 117.059 117.059 119.416 -2.357 RESID 480 (N): HA 4.255 4.255 4.588 -0.333 RESID 480 (N): C 174.961 174.961 174.934 0.027 RESID 480 (N): CA 56.360 56.360 54.599 1.761 RESID 480 (N): CB 37.416 37.416 38.849 -1.433 RESID 480 (N): H 7.552 7.552 8.757 -1.205 RESID 481 (W): N 122.166 122.166 119.131 3.035 RESID 481 (W): HA 4.477 4.477 4.799 -0.322 RESID 481 (W): C 175.575 175.575 175.763 -0.188 RESID 481 (W): CA 58.762 58.762 57.887 0.875 RESID 481 (W): CB 28.041 28.041 30.185 -2.144 RESID 481 (W): H 8.914 8.914 8.131 0.783 RESID 482 (R): N 116.480 116.480 116.479 0.001 RESID 482 (R): HA 5.968 5.968 5.149 0.819 RESID 482 (R): C 175.807 175.807 174.732 1.075 RESID 482 (R): CA 54.121 54.121 55.154 -1.033 RESID 482 (R): CB 35.124 35.124 33.982 1.142 RESID 482 (R): H 9.147 9.147 9.016 0.131 RESID 483 (I): N 119.579 119.579 124.424 -4.845 RESID 483 (I): HA 4.985 4.985 5.009 -0.024 RESID 483 (I): C 175.670 175.670 176.014 -0.344 RESID 483 (I): CA 60.400 60.400 60.723 -0.323 RESID 483 (I): CB 40.227 40.227 38.166 2.061 RESID 483 (I): H 9.000 9.000 8.747 0.253 RESID 484 (K): N 124.737 124.737 128.094 -3.357 RESID 484 (K): HA 5.463 5.463 5.039 0.424 RESID 484 (K): C 175.575 175.575 176.381 -0.806 RESID 484 (K): CA 54.613 54.613 56.398 -1.784 RESID 484 (K): CB 35.041 35.041 34.045 0.996 RESID 484 (K): H 9.678 9.678 8.692 0.986 RESID 485 (R): N 124.090 124.090 122.066 2.024 RESID 485 (R): HA 5.525 5.525 4.935 0.590 RESID 485 (R): C 174.155 174.155 174.027 0.128 RESID 485 (R): CA 53.903 53.903 56.178 -2.275 RESID 485 (R): H 9.314 9.314 8.660 0.654 RESID 486 (Q): N 126.576 126.576 128.438 -1.862 RESID 486 (Q): HA 4.842 4.842 4.829 0.013 RESID 486 (Q): C 174.991 174.991 174.776 0.215 RESID 486 (Q): CA 54.831 54.831 55.032 -0.201 RESID 486 (Q): CB 31.465 31.465 30.324 1.141 RESID 486 (Q): H 8.831 8.831 8.647 0.184 RESID 487 (V): N 126.712 126.712 126.063 0.649 RESID 487 (V): HA 4.266 4.266 4.151 0.115 RESID 487 (V): C 175.916 175.916 177.608 -1.692 RESID 487 (V): CA 61.820 61.820 62.355 -0.535 RESID 487 (V): CB 32.803 32.803 31.818 0.985 RESID 487 (V): H 8.786 8.786 8.702 0.084 RESID 488 (L): N 127.274 127.274 125.908 1.366 RESID 488 (L): HA 4.085 4.085 4.125 -0.040 RESID 488 (L): C 177.158 177.158 177.732 -0.574 RESID 488 (L): CA 56.906 56.906 57.466 -0.560 RESID 488 (L): CB 41.374 41.374 41.460 -0.086 RESID 488 (L): H 8.316 8.316 8.333 -0.017 RESID 489 (E): N 119.647 119.647 119.251 0.396 RESID 489 (E): HA 4.112 4.112 4.172 -0.060 RESID 489 (E): C 176.230 176.230 177.361 -1.131 RESID 489 (E): CA 57.015 57.015 56.929 0.086 RESID 489 (E): CB 28.149 28.149 29.980 -1.831 RESID 489 (E): H 8.636 8.636 8.213 0.423 RESID 490 (G): N 108.819 108.819 107.055 1.764 RESID 490 (G): C 173.568 173.568 173.786 -0.218 RESID 490 (G): CA 44.773 44.773 44.683 0.090 RESID 490 (G): H 8.160 8.160 7.828 0.332 RESID 491 (E): N 121.009 121.009 118.378 2.631 RESID 491 (E): HA 4.323 4.323 4.688 -0.365 RESID 491 (E): C 175.725 175.725 173.768 1.957 RESID 491 (E): CA 56.196 56.196 54.487 1.709 RESID 491 (E): CB 30.865 30.865 32.212 -1.347 RESID 491 (E): H 8.320 8.320 7.995 0.325 RESID 492 (E): N 123.426 123.426 119.332 4.094 RESID 492 (E): HA 5.054 5.054 5.443 -0.389 RESID 492 (E): C 175.930 175.930 176.028 -0.098 RESID 492 (E): CA 55.650 55.650 55.026 0.624 RESID 492 (E): CB 32.312 32.312 32.616 -0.304 RESID 492 (E): H 8.594 8.594 8.524 0.070 RESID 493 (I): N 119.732 119.732 118.905 0.827 RESID 493 (I): HA 4.788 4.788 4.704 0.085 RESID 493 (I): C 174.647 174.647 174.444 0.203 RESID 493 (I): CA 60.181 60.181 59.991 0.190 RESID 493 (I): CB 41.183 41.183 40.469 0.713 RESID 493 (I): H 8.523 8.523 8.139 0.384 RESID 494 (A): N 122.166 122.166 125.790 -3.624 RESID 494 (A): HA 5.521 5.521 4.888 0.633 RESID 494 (A): C 174.606 174.606 175.930 -1.324 RESID 494 (A): CA 51.528 51.528 50.742 0.786 RESID 494 (A): CB 22.239 22.239 20.842 1.397 RESID 494 (A): H 8.741 8.741 8.234 0.507 RESID 495 (Y): N 126.729 126.729 126.911 -0.182 RESID 495 (Y): HA 3.094 3.094 3.593 -0.499 RESID 495 (Y): C 173.036 173.036 173.794 -0.758 RESID 495 (Y): CA 56.905 56.905 56.245 0.660 RESID 495 (Y): CB 40.269 40.269 38.491 1.778 RESID 495 (Y): H 8.462 8.462 8.490 -0.028 RESID 496 (K): N 128.108 128.108 126.833 1.275 RESID 496 (K): HA 4.822 4.822 4.265 0.557 RESID 496 (K): C 174.906 174.906 174.722 0.184 RESID 496 (K): CA 53.739 53.739 55.246 -1.507 RESID 496 (K): CB 34.782 34.782 33.552 1.230 RESID 496 (K): H 7.010 7.010 7.274 -0.264 RESID 497 (F): N 125.299 125.299 120.574 4.725 RESID 497 (F): HA 3.932 3.932 4.282 -0.350 RESID 497 (F): C 177.990 177.990 175.384 2.606 RESID 497 (F): CA 59.007 59.007 57.320 1.687 RESID 497 (F): CB 40.981 40.981 40.493 0.488 RESID 497 (F): H 8.509 8.509 8.032 0.477 RESID 498 (T): N 116.191 116.191 111.400 4.791 RESID 498 (T): HA 4.417 4.417 4.622 -0.205 RESID 498 (T): CA 60.855 60.855 59.254 1.601 RESID 498 (T): CB 68.019 68.019 69.571 -1.552 RESID 498 (T): H 8.688 8.688 8.283 0.405 RESID 499 (P): HA 3.948 3.948 4.779 -0.831 RESID 499 (P): C 177.444 177.444 176.732 0.712 RESID 499 (P): CA 66.077 66.077 64.088 1.989 RESID 499 (P): CB 32.776 32.776 32.011 0.765 RESID 500 (K): N 113.552 113.552 115.694 -2.142 RESID 500 (K): HA 4.385 4.385 4.242 0.143 RESID 500 (K): C 176.325 176.325 175.959 0.366 RESID 500 (K): CA 54.995 54.995 56.151 -1.157 RESID 500 (K): CB 31.793 31.793 32.192 -0.399 RESID 500 (K): H 8.016 8.016 8.112 -0.096 RESID 501 (Y): N 121.860 121.860 122.286 -0.426 RESID 501 (Y): HA 3.730 3.730 4.354 -0.624 RESID 501 (Y): C 174.838 174.838 174.016 0.822 RESID 501 (Y): CA 62.310 62.310 59.306 3.004 RESID 501 (Y): CB 38.781 38.781 39.320 -0.539 RESID 501 (Y): H 7.460 7.460 7.690 -0.230 RESID 502 (I): N 129.487 129.487 127.332 2.155 RESID 502 (I): HA 3.928 3.928 4.365 -0.437 RESID 502 (I): C 172.968 172.968 173.868 -0.900 RESID 502 (I): CA 59.308 59.308 59.620 -0.312 RESID 502 (I): CB 40.910 40.910 40.367 0.543 RESID 502 (I): H 7.168 7.168 7.877 -0.709 RESID 503 (L): N 128.278 128.278 128.754 -0.476 RESID 503 (L): HA 4.493 4.493 4.491 0.002 RESID 503 (L): C 175.834 175.834 175.218 0.616 RESID 503 (L): CA 51.965 51.965 53.929 -1.964 RESID 503 (L): CB 42.548 42.548 43.197 -0.649 RESID 503 (L): H 8.483 8.483 8.444 0.039 RESID 504 (R): N 129.589 129.589 124.001 5.588 RESID 504 (R): HA 3.743 3.743 4.289 -0.546 RESID 504 (R): C 175.233 175.233 176.153 -0.920 RESID 504 (R): CA 56.851 56.851 55.033 1.818 RESID 504 (R): CB 30.292 30.292 30.612 -0.320 RESID 504 (R): H 8.673 8.673 8.450 0.223 RESID 505 (A): N 123.205 123.205 124.428 -1.223 RESID 505 (A): HA 3.522 3.522 3.995 -0.473 RESID 505 (A): C 178.441 178.441 177.977 0.464 RESID 505 (A): CA 53.794 53.794 53.191 0.603 RESID 505 (A): CB 18.910 18.910 18.112 0.798 RESID 505 (A): H 8.564 8.564 8.189 0.375 RESID 506 (G): N 112.241 112.241 113.189 -0.948 RESID 506 (G): C 174.278 174.278 174.718 -0.440 RESID 506 (G): CA 46.725 46.725 44.941 1.784 RESID 506 (G): H 7.381 7.381 8.535 -1.154 RESID 507 (Q): N 117.382 117.382 119.882 -2.500 RESID 507 (Q): HA 4.364 4.364 4.477 -0.113 RESID 507 (Q): C 173.937 173.937 174.834 -0.897 RESID 507 (Q): CA 54.558 54.558 55.389 -0.831 RESID 507 (Q): CB 30.073 30.073 29.925 0.147 RESID 507 (Q): H 7.996 7.996 7.636 0.360 RESID 508 (M): N 116.957 116.957 114.694 2.263 RESID 508 (M): HA 5.388 5.388 5.271 0.117 RESID 508 (M): C 175.807 175.807 174.497 1.310 RESID 508 (M): CA 54.067 54.067 54.458 -0.391 RESID 508 (M): CB 37.198 37.198 35.925 1.273 RESID 508 (M): H 8.092 8.092 8.252 -0.161 RESID 509 (V): N 119.340 119.340 124.484 -5.144 RESID 509 (V): HA 4.956 4.956 4.587 0.369 RESID 509 (V): C 172.217 172.217 175.034 -2.817 RESID 509 (V): CA 59.471 59.471 60.709 -1.238 RESID 509 (V): CB 33.676 33.676 33.522 0.154 RESID 509 (V): H 8.534 8.534 8.841 -0.307 RESID 510 (T): N 124.533 124.533 126.690 -2.157 RESID 510 (T): HA 4.586 4.586 4.697 -0.111 RESID 510 (T): C 172.215 172.215 174.440 -2.225 RESID 510 (T): CA 62.119 62.119 62.479 -0.360 RESID 510 (T): CB 69.407 69.407 67.982 1.425 RESID 510 (T): H 8.301 8.301 8.688 -0.387 RESID 511 (V): N 127.002 127.002 128.181 -1.179 RESID 511 (V): HA 4.596 4.596 4.318 0.278 RESID 511 (V): C 176.667 176.667 175.761 0.906 RESID 511 (V): CA 61.382 61.382 62.229 -0.847 RESID 511 (V): CB 30.945 30.945 31.217 -0.272 RESID 511 (V): H 8.796 8.796 8.860 -0.064 RESID 512 (W): N 131.479 131.479 129.684 1.795 RESID 512 (W): HA 5.338 5.338 5.213 0.125 RESID 512 (W): C 176.885 176.885 175.498 1.387 RESID 512 (W): CA 56.442 56.442 57.239 -0.797 RESID 512 (W): CB 30.701 30.701 31.289 -0.588 RESID 512 (W): H 9.924 9.924 9.337 0.587 RESID 513 (A): N 123.954 123.954 120.870 3.084 RESID 513 (A): HA 4.308 4.308 4.950 -0.642 RESID 513 (A): C 178.140 178.140 178.276 -0.136 RESID 513 (A): CA 52.211 52.211 50.441 1.770 RESID 513 (A): CB 18.745 18.745 20.691 -1.946 RESID 513 (A): H 9.048 9.048 8.721 0.327 RESID 514 (A): N 125.146 125.146 127.540 -2.394 RESID 514 (A): HA 3.951 3.951 4.052 -0.101 RESID 514 (A): C 179.519 179.519 179.243 0.276 RESID 514 (A): CA 54.804 54.804 54.973 -0.169 RESID 514 (A): CB 18.582 18.582 18.929 -0.347 RESID 514 (A): H 8.341 8.341 8.450 -0.109 RESID 515 (G): N 103.388 103.388 104.379 -0.991 RESID 515 (G): C 174.674 174.674 174.785 -0.111 RESID 515 (G): CA 45.878 45.878 44.938 0.940 RESID 515 (G): H 7.996 7.996 7.909 0.087 RESID 516 (A): N 120.140 120.140 123.311 -3.171 RESID 516 (A): HA 4.344 4.344 4.339 0.005 RESID 516 (A): C 177.690 177.690 177.693 -0.003 RESID 516 (A): CA 53.139 53.139 52.148 0.991 RESID 516 (A): CB 20.547 20.547 19.595 0.952 RESID 516 (A): H 7.474 7.474 7.333 0.141 RESID 517 (G): N 105.720 105.720 107.912 -2.192 RESID 517 (G): C 173.650 173.650 174.411 -0.761 RESID 517 (G): CA 46.014 46.014 45.617 0.397 RESID 517 (G): H 7.779 7.779 7.745 0.034 RESID 518 (V): N 121.537 121.537 119.571 1.966 RESID 518 (V): HA 3.585 3.585 3.974 -0.389 RESID 518 (V): C 174.851 174.851 175.358 -0.507 RESID 518 (V): CA 61.274 61.274 61.508 -0.234 RESID 518 (V): CB 33.376 33.376 32.533 0.843 RESID 518 (V): H 7.499 7.499 7.527 -0.028 RESID 519 (A): N 128.295 128.295 130.623 -2.328 RESID 519 (A): HA 4.192 4.192 4.334 -0.142 RESID 519 (A): C 176.680 176.680 176.656 0.024 RESID 519 (A): CA 51.283 51.283 51.644 -0.360 RESID 519 (A): CB 19.292 19.292 18.935 0.357 RESID 519 (A): H 7.960 7.960 8.128 -0.168 RESID 520 (H): N 122.643 122.643 125.169 -2.526 RESID 520 (H): HA 4.033 4.033 4.427 -0.394 RESID 520 (H): C 175.793 175.793 174.665 1.128 RESID 520 (H): CA 58.653 58.653 55.868 2.784 RESID 520 (H): CB 32.285 32.285 30.141 2.144 RESID 520 (H): H 8.394 8.394 8.900 -0.506 RESID 521 (S): N 121.247 121.247 123.981 -2.734 RESID 521 (S): HA 4.629 4.629 4.796 -0.167 RESID 521 (S): CA 55.843 55.843 56.157 -0.314 RESID 521 (S): CB 62.367 62.367 63.496 -1.129 RESID 521 (S): H 8.569 8.569 8.720 -0.151 RESID 522 (P): HA 4.002 4.002 4.766 -0.764 RESID 522 (P): CA 62.244 62.244 61.965 0.279 RESID 522 (P): CB 30.931 30.931 31.894 -0.963 RESID 523 (P): HA 4.672 4.672 4.774 -0.102 RESID 523 (P): C 177.786 177.786 178.389 -0.603 RESID 523 (P): CA 64.003 64.003 64.456 -0.453 RESID 523 (P): CB 34.905 34.905 32.485 2.420 RESID 524 (S): N 117.212 117.212 115.990 1.222 RESID 524 (S): HA 4.678 4.678 4.707 -0.029 RESID 524 (S): C 174.851 174.851 174.707 0.144 RESID 524 (S): CA 61.874 61.874 61.282 0.591 RESID 524 (S): CB 64.057 64.057 63.620 0.437 RESID 524 (S): H 8.463 8.463 8.576 -0.113 RESID 525 (T): N 121.588 121.588 118.793 2.795 RESID 525 (T): HA 4.859 4.859 4.989 -0.130 RESID 525 (T): C 172.094 172.094 172.735 -0.641 RESID 525 (T): CA 62.309 62.309 62.184 0.125 RESID 525 (T): CB 70.281 70.281 69.123 1.158 RESID 525 (T): H 7.631 7.631 8.020 -0.389 RESID 526 (L): N 127.274 127.274 128.212 -0.938 RESID 526 (L): HA 5.131 5.131 5.183 -0.052 RESID 526 (L): C 175.916 175.916 174.811 1.105 RESID 526 (L): CA 52.075 52.075 53.897 -1.822 RESID 526 (L): CB 43.790 43.790 44.977 -1.187 RESID 526 (L): H 8.977 8.977 8.327 0.650 RESID 527 (V): N 124.056 124.056 122.969 1.087 RESID 527 (V): HA 4.869 4.869 4.585 0.284 RESID 527 (V): C 176.230 176.230 174.859 1.371 RESID 527 (V): CA 61.519 61.519 60.654 0.865 RESID 527 (V): CB 33.704 33.704 34.053 -0.349 RESID 527 (V): H 10.724 10.724 7.844 2.880 RESID 528 (W): N 132.586 132.586 130.198 2.388 RESID 528 (W): HA 4.965 4.965 4.281 0.684 RESID 528 (W): C 173.391 173.391 174.679 -1.288 RESID 528 (W): CA 53.303 53.303 55.163 -1.860 RESID 528 (W): CB 28.245 28.245 28.392 -0.147 RESID 528 (W): H 9.400 9.400 8.912 0.488 RESID 529 (K): N 126.644 126.644 129.330 -2.686 RESID 529 (K): HA 3.839 3.839 4.153 -0.314 RESID 529 (K): C 177.581 177.581 177.331 0.250 RESID 529 (K): CA 58.543 58.543 57.566 0.977 RESID 529 (K): CB 32.176 32.176 32.926 -0.750 RESID 529 (K): H 8.153 8.153 8.047 0.106 RESID 530 (G): N 110.385 110.385 111.915 -1.530 RESID 530 (G): C 172.367 172.367 173.692 -1.325 RESID 530 (G): CA 45.278 45.278 44.995 0.283 RESID 530 (G): H 8.363 8.363 8.547 -0.184 RESID 531 (Q): N 121.162 121.162 121.644 -0.482 RESID 531 (Q): HA 3.972 3.972 4.044 -0.072 RESID 531 (Q): CA 52.620 52.620 53.618 -0.998 RESID 531 (Q): CB 27.595 27.595 28.346 -0.751 RESID 531 (Q): H 6.815 6.815 7.215 -0.400 RESID 532 (S): N 122.728 122.728 124.266 -1.538 RESID 532 (S): HA 3.866 3.866 4.406 -0.540 RESID 532 (S): C 174.537 174.537 175.716 -1.179 RESID 532 (S): CA 61.983 61.983 61.289 0.694 RESID 532 (S): CB 62.802 62.802 63.272 -0.470 RESID 532 (S): H 8.662 8.662 8.756 -0.094 RESID 533 (S): N 110.811 110.811 113.653 -2.842 RESID 533 (S): HA 4.240 4.240 4.686 -0.446 RESID 533 (S): C 174.087 174.087 173.819 0.268 RESID 533 (S): CA 56.633 56.633 56.906 -0.273 RESID 533 (S): CB 64.658 64.658 63.953 0.705 RESID 533 (S): H 7.134 7.134 7.628 -0.494 RESID 534 (W): N 126.133 126.133 120.923 5.210 RESID 534 (W): HA 4.098 4.098 4.089 0.009 RESID 534 (W): C 176.066 176.066 175.561 0.505 RESID 534 (W): CA 60.127 60.127 58.271 1.856 RESID 534 (W): CB 28.764 28.764 28.818 -0.054 RESID 534 (W): H 9.764 9.764 7.527 2.237 RESID 535 (G): N 105.907 105.907 105.989 -0.082 RESID 535 (G): C 172.217 172.217 174.785 -2.568 RESID 535 (G): CA 44.240 44.240 44.840 -0.600 RESID 535 (G): H 8.095 8.095 7.863 0.232 RESID 536 (T): N 111.253 111.253 115.183 -3.930 RESID 536 (T): HA 3.859 3.859 4.425 -0.566 RESID 536 (T): C 172.872 172.872 175.092 -2.220 RESID 536 (T): CA 59.635 59.635 62.669 -3.034 RESID 536 (T): CB 70.526 70.526 70.172 0.354 RESID 536 (T): H 7.913 7.913 7.588 0.325 RESID 537 (G): N 107.712 107.712 110.584 -2.872 RESID 537 (G): C 172.709 172.709 173.243 -0.534 RESID 537 (G): CA 45.166 45.166 45.499 -0.333 RESID 537 (G): H 7.533 7.533 8.299 -0.766 RESID 538 (E): N 118.864 118.864 117.185 1.679 RESID 538 (E): HA 4.136 4.136 4.066 0.070 RESID 538 (E): C 176.353 176.353 175.466 0.887 RESID 538 (E): CA 58.352 58.352 58.274 0.078 RESID 538 (E): CB 30.156 30.156 30.202 -0.046 RESID 538 (E): H 8.558 8.558 8.589 -0.031 RESID 539 (S): N 110.419 110.419 113.797 -3.378 RESID 539 (S): HA 4.963 4.963 5.009 -0.046 RESID 539 (S): C 173.787 173.787 172.173 1.614 RESID 539 (S): CA 57.125 57.125 57.690 -0.565 RESID 539 (S): CB 64.439 64.439 64.962 -0.523 RESID 539 (S): H 7.620 7.620 7.573 0.047 RESID 540 (F): N 118.778 118.778 118.895 -0.117 RESID 540 (F): HA 5.081 5.081 5.310 -0.229 RESID 540 (F): C 176.052 176.052 173.436 2.616 RESID 540 (F): CA 56.789 56.789 56.415 0.374 RESID 540 (F): CB 40.760 40.760 42.237 -1.477 RESID 540 (F): H 8.318 8.318 8.156 0.162 RESID 542 (T): HA 5.468 5.468 4.755 0.713 RESID 542 (T): C 172.381 172.381 173.365 -0.984 RESID 542 (T): CA 61.818 61.818 63.434 -1.616 RESID 542 (T): CB 70.990 70.990 69.743 1.247 RESID 543 (V): N 124.771 124.771 127.636 -2.865 RESID 543 (V): HA 4.864 4.864 4.459 0.405 RESID 543 (V): C 173.132 173.132 174.033 -0.901 RESID 543 (V): CA 60.099 60.099 61.083 -0.984 RESID 543 (V): CB 36.433 36.433 34.955 1.478 RESID 543 (V): H 9.380 9.380 8.791 0.589 RESID 544 (L): N 128.789 128.789 128.430 0.359 RESID 544 (L): HA 5.320 5.320 4.899 0.421 RESID 544 (L): C 174.237 174.237 175.164 -0.927 RESID 544 (L): CA 53.193 53.193 53.869 -0.676 RESID 544 (L): CB 45.879 45.879 43.744 2.135 RESID 544 (L): H 8.948 8.948 8.478 0.470 RESID 545 (V): N 127.002 127.002 126.596 0.406 RESID 545 (V): HA 4.854 4.854 4.670 0.184 RESID 545 (V): C 175.206 175.206 174.748 0.458 RESID 545 (V): CA 59.334 59.334 60.592 -1.258 RESID 545 (V): CB 34.495 34.495 34.407 0.088 RESID 545 (V): H 9.564 9.564 8.969 0.595 RESID 546 (N): N 121.179 121.179 122.819 -1.640 RESID 546 (N): HA 2.897 2.897 3.788 -0.891 RESID 546 (N): C 176.885 176.885 174.901 1.984 RESID 546 (N): CA 50.409 50.409 51.359 -0.950 RESID 546 (N): CB 36.639 36.639 39.405 -2.766 RESID 546 (N): H 8.016 8.016 7.875 0.141 RESID 547 (A): N 119.834 119.834 119.241 0.593 RESID 547 (A): HA 3.866 3.866 4.049 -0.183 RESID 547 (A): C 177.772 177.772 179.014 -1.242 RESID 547 (A): CA 54.504 54.504 54.575 -0.071 RESID 547 (A): CB 18.200 18.200 18.391 -0.191 RESID 547 (A): H 6.444 6.444 7.994 -1.550 RESID 548 (D): N 115.646 115.646 117.549 -1.903 RESID 548 (D): HA 4.644 4.644 4.366 0.278 RESID 548 (D): C 176.052 176.052 177.413 -1.361 RESID 548 (D): CA 54.067 54.067 55.659 -1.592 RESID 548 (D): CB 41.674 41.674 41.289 0.385 RESID 548 (D): H 7.181 7.181 8.149 -0.968 RESID 549 (G): N 107.167 107.167 106.575 0.592 RESID 549 (G): C 173.841 173.841 173.568 0.273 RESID 549 (G): CA 45.455 45.455 44.694 0.761 RESID 549 (G): H 7.738 7.738 7.529 0.209 RESID 550 (E): N 121.196 121.196 119.177 2.019 RESID 550 (E): HA 4.112 4.112 4.349 -0.237 RESID 550 (E): C 175.588 175.588 175.521 0.067 RESID 550 (E): CA 54.831 54.831 55.087 -0.256 RESID 550 (E): CB 29.937 29.937 30.457 -0.520 RESID 550 (E): H 7.587 7.587 7.563 0.024 RESID 551 (E): N 123.886 123.886 123.401 0.485 RESID 551 (E): HA 4.276 4.276 4.301 -0.025 RESID 551 (E): C 176.817 176.817 176.471 0.346 RESID 551 (E): CA 56.796 56.796 56.901 -0.105 RESID 551 (E): CB 28.955 28.955 29.271 -0.316 RESID 551 (E): H 8.697 8.697 8.728 -0.031 RESID 552 (V): N 120.055 120.055 120.859 -0.804 RESID 552 (V): HA 4.364 4.364 4.089 0.275 RESID 552 (V): C 175.998 175.998 175.309 0.689 RESID 552 (V): CA 61.655 61.655 63.115 -1.460 RESID 552 (V): CB 33.049 33.049 32.743 0.306 RESID 552 (V): H 8.845 8.845 8.062 0.783 RESID 553 (A): N 122.098 122.098 120.219 1.879 RESID 553 (A): HA 4.890 4.890 4.799 0.091 RESID 553 (A): C 175.261 175.261 175.280 -0.019 RESID 553 (A): CA 52.757 52.757 51.336 1.421 RESID 553 (A): CB 22.267 22.267 21.781 0.486 RESID 553 (A): H 7.788 7.788 7.794 -0.006 RESID 554 (M): N 118.217 118.217 121.495 -3.278 RESID 554 (M): HA 5.286 5.286 4.837 0.449 RESID 554 (M): C 174.428 174.428 174.078 0.350 RESID 554 (M): CA 55.104 55.104 55.240 -0.136 RESID 554 (M): CB 35.342 35.342 36.297 -0.955 RESID 554 (M): H 8.693 8.693 8.526 0.167 RESID 555 (R): N 122.132 122.132 125.561 -3.429 RESID 555 (R): HA 4.900 4.900 4.768 0.132 RESID 555 (R): CA 56.388 56.388 55.129 1.259 RESID 555 (R): CB 34.378 34.378 34.885 -0.507 RESID 555 (R): H 8.919 8.919 9.006 -0.087 RESID 556 (T): HA 4.685 4.685 4.596 0.089 RESID 556 (T): C 172.436 172.436 174.021 -1.585 RESID 556 (T): CA 61.382 61.382 61.689 -0.307 RESID 556 (T): CB 70.444 70.444 69.790 0.654 RESID 557 (V): N 124.976 124.976 127.676 -2.700 RESID 557 (V): HA 4.146 4.146 4.069 0.077 RESID 557 (V): C 173.937 173.937 174.402 -0.465 RESID 557 (V): CA 61.109 61.109 60.771 0.338 RESID 557 (V): CB 33.759 33.759 32.874 0.885 RESID 557 (V): H 8.127 8.127 8.844 -0.717 RESID 558 (K): N 125.384 125.384 126.991 -1.607 RESID 558 (K): HA 4.706 4.706 4.474 0.232 RESID 558 (K): C 175.534 175.534 175.674 -0.140 RESID 558 (K): CA 54.886 54.886 53.785 1.101 RESID 558 (K): CB 34.673 34.673 31.625 3.048 RESID 558 (K): H 8.289 8.289 8.358 -0.069 RESID 559 (K): N 124.005 124.005 126.934 -2.929 RESID 559 (K): HA 4.310 4.310 4.263 0.047 RESID 559 (K): C 176.571 176.571 177.636 -1.065 RESID 559 (K): CA 56.742 56.742 56.810 -0.068 RESID 559 (K): CB 33.362 33.362 32.973 0.389 RESID 559 (K): H 8.461 8.461 7.772 0.689 RESID 560 (S): N 117.195 117.195 120.093 -2.898 RESID 560 (S): HA 4.384 4.384 4.280 0.104 RESID 560 (S): C 174.565 174.565 174.538 0.027 RESID 560 (S): CA 58.434 58.434 60.215 -1.781 RESID 560 (S): CB 63.812 63.812 63.434 0.378 RESID 560 (S): H 8.465 8.465 8.509 -0.044 RESID 561 (S): N 118.149 118.149 112.759 5.390 RESID 561 (S): HA 4.412 4.412 4.506 -0.094 RESID 561 (S): C 174.456 174.456 172.845 1.611 RESID 561 (S): CA 58.489 58.489 57.958 0.531 RESID 561 (S): CB 63.811 63.811 64.675 -0.864 RESID 561 (S): H 8.336 8.336 7.583 0.753 RESID 562 (V): N 121.332 121.332 119.387 1.945 RESID 562 (V): HA 4.035 4.035 4.338 -0.303 RESID 562 (V): C 176.066 176.066 175.707 0.359 RESID 562 (V): CA 62.446 62.446 61.490 0.956 RESID 562 (V): CB 32.394 32.394 32.640 -0.246 RESID 562 (V): H 7.982 7.982 8.250 -0.268 RESID 563 (M): N 124.022 124.022 121.934 2.088 RESID 563 (M): HA 4.385 4.385 4.382 0.003 RESID 563 (M): C 176.039 176.039 175.849 0.190 RESID 563 (M): CA 55.350 55.350 55.826 -0.476 RESID 563 (M): CB 32.503 32.503 31.053 1.450 RESID 563 (M): H 8.295 8.295 7.825 0.470 RESID 564 (R): N 122.677 122.677 124.595 -1.918 RESID 564 (R): HA 4.262 4.262 4.599 -0.337 RESID 564 (R): C 176.298 176.298 176.003 0.295 RESID 564 (R): CA 56.087 56.087 55.045 1.042 RESID 564 (R): CB 30.702 30.702 32.215 -1.513 RESID 564 (R): H 8.295 8.295 8.315 -0.020 RESID 565 (E): N 121.945 121.945 121.835 0.110 RESID 565 (E): HA 4.160 4.160 4.317 -0.157 RESID 565 (E): C 176.080 176.080 176.247 -0.167 RESID 565 (E): CA 56.906 56.906 56.748 0.158 RESID 565 (E): CB 29.774 29.774 30.044 -0.270 RESID 565 (E): H 8.470 8.470 8.726 -0.256 RESID 566 (N): N 118.761 118.761 123.638 -4.877 RESID 566 (N): HA 4.617 4.617 4.804 -0.187 RESID 566 (N): C 175.315 175.315 176.514 -1.199 RESID 566 (N): CA 53.193 53.193 53.498 -0.305 RESID 566 (N): CB 38.836 38.836 39.157 -0.321 RESID 566 (N): H 8.341 8.341 9.001 -0.660 RESID 567 (E): N 121.349 121.349 120.671 0.678 RESID 567 (E): HA 4.152 4.152 4.232 -0.080 RESID 567 (E): C 176.243 176.243 176.647 -0.404 RESID 567 (E): CA 56.906 56.906 57.953 -1.047 RESID 567 (E): CB 29.992 29.992 29.623 0.369 RESID 567 (E): H 8.349 8.349 8.811 -0.462 RESID 568 (N): N 118.761 118.761 114.583 4.178 RESID 568 (N): HA 4.712 4.712 4.780 -0.068 RESID 568 (N): C 174.551 174.551 174.556 -0.005 RESID 568 (N): CA 53.193 53.193 52.915 0.278 RESID 568 (N): CB 39.327 39.327 38.573 0.754 RESID 568 (N): H 8.397 8.397 8.029 0.368 N HA C CA CB H RESID 451 (S): -4.165 0.142 -0.839 -1.238 1.857 0.364 RESID 452 (G): -4.431 ----- -0.198 -2.008 ----- -0.498 RESID 453 (S): 1.386 -0.470 0.224 0.490 -1.539 0.181 RESID 454 (V): 0.098 0.729 -0.751 -0.614 -0.773 -0.172 RESID 455 (S): 2.848 -0.180 1.310 -0.797 -0.748 0.587 RESID 456 (I): -4.413 -0.252 -1.053 -0.339 1.186 -0.456 RESID 457 (E): -0.070 0.010 -1.100 -2.961 -0.421 -0.160 RESID 458 (E): 1.195 -0.498 0.313 1.338 -2.322 -0.369 RESID 459 (I): 2.412 -0.189 -0.420 0.140 -0.876 -0.121 RESID 460 (D): 0.135 -0.043 0.523 0.306 0.313 -0.625 RESID 461 (L): 7.007 -0.035 -0.386 0.080 -0.627 0.721 RESID 462 (E): -3.277 -0.083 -0.691 -1.469 -0.976 -0.598 RESID 463 (G): -0.796 ----- -0.208 1.353 ----- -0.691 RESID 464 (K): -0.302 0.349 2.223 1.974 0.197 1.303 RESID 465 (F): -3.608 0.335 1.624 1.524 -0.434 -0.272 RESID 466 (V): 0.086 -0.320 -1.351 1.536 1.518 -0.704 RESID 467 (Q): -0.248 0.575 0.063 -0.283 4.658 -0.265 RESID 468 (L): -6.359 0.172 0.408 -1.099 0.872 0.526 RESID 469 (K): -4.872 -0.055 -1.822 1.167 2.436 -0.074 RESID 470 (N): -3.594 -0.008 -0.952 -1.280 -1.209 -0.442 RESID 471 (N): -2.419 -0.111 -0.435 0.014 0.663 0.230 RESID 472 (S): 0.405 0.201 -1.805 -1.423 1.734 0.626 RESID 473 (D): -3.983 0.002 -0.827 -1.916 -0.758 -0.440 RESID 474 (K): 1.720 0.120 0.608 -0.795 1.306 0.619 RESID 475 (D): 4.121 -0.484 -1.142 0.572 -1.067 0.345 RESID 476 (Q): -5.128 0.126 -1.017 -1.797 2.380 -0.278 RESID 477 (S): -0.247 -0.056 0.350 0.287 0.300 0.163 RESID 478 (L): 2.184 -1.656 -0.292 -2.546 -0.866 0.127 RESID 479 (G): 0.538 ----- 1.100 2.189 ----- -1.039 RESID 480 (N): -2.357 -0.333 0.027 1.761 -1.433 -1.205 RESID 481 (W): 3.035 -0.322 -0.188 0.875 -2.144 0.783 RESID 482 (R): 0.001 0.819 1.075 -1.033 1.142 0.131 RESID 483 (I): -4.845 -0.024 -0.344 -0.323 2.061 0.253 RESID 484 (K): -3.357 0.424 -0.806 -1.784 0.996 0.986 RESID 485 (R): 2.024 0.590 0.128 -2.275 ----- 0.654 RESID 486 (Q): -1.862 0.013 0.215 -0.201 1.141 0.184 RESID 487 (V): 0.649 0.115 -1.692 -0.535 0.985 0.084 RESID 488 (L): 1.366 -0.040 -0.574 -0.560 -0.086 -0.017 RESID 489 (E): 0.396 -0.060 -1.131 0.086 -1.831 0.423 RESID 490 (G): 1.764 ----- -0.218 0.090 ----- 0.332 RESID 491 (E): 2.631 -0.365 1.957 1.709 -1.347 0.325 RESID 492 (E): 4.094 -0.389 -0.098 0.624 -0.304 0.070 RESID 493 (I): 0.827 0.085 0.203 0.190 0.713 0.384 RESID 494 (A): -3.624 0.633 -1.324 0.786 1.397 0.507 RESID 495 (Y): -0.182 -0.499 -0.758 0.660 1.778 -0.028 RESID 496 (K): 1.275 0.557 0.184 -1.507 1.230 -0.264 RESID 497 (F): 4.725 -0.350 2.606 1.687 0.488 0.477 RESID 498 (T): 4.791 -0.205 ----- 1.601 -1.552 0.405 RESID 499 (P): ----- -0.831 0.712 1.989 0.765 ----- RESID 500 (K): -2.142 0.143 0.366 -1.157 -0.399 -0.096 RESID 501 (Y): -0.426 -0.624 0.822 3.004 -0.539 -0.230 RESID 502 (I): 2.155 -0.437 -0.900 -0.312 0.543 -0.709 RESID 503 (L): -0.476 0.002 0.616 -1.964 -0.649 0.039 RESID 504 (R): 5.588 -0.546 -0.920 1.818 -0.320 0.223 RESID 505 (A): -1.223 -0.473 0.464 0.603 0.798 0.375 RESID 506 (G): -0.948 ----- -0.440 1.784 ----- -1.154 RESID 507 (Q): -2.500 -0.113 -0.897 -0.831 0.147 0.360 RESID 508 (M): 2.263 0.117 1.310 -0.391 1.273 -0.161 RESID 509 (V): -5.144 0.369 -2.817 -1.238 0.154 -0.307 RESID 510 (T): -2.157 -0.111 -2.225 -0.360 1.425 -0.387 RESID 511 (V): -1.179 0.278 0.906 -0.847 -0.272 -0.064 RESID 512 (W): 1.795 0.125 1.387 -0.797 -0.588 0.587 RESID 513 (A): 3.084 -0.642 -0.136 1.770 -1.946 0.327 RESID 514 (A): -2.394 -0.101 0.276 -0.169 -0.347 -0.109 RESID 515 (G): -0.991 ----- -0.111 0.940 ----- 0.087 RESID 516 (A): -3.171 0.005 -0.003 0.991 0.952 0.141 RESID 517 (G): -2.192 ----- -0.761 0.397 ----- 0.034 RESID 518 (V): 1.966 -0.389 -0.507 -0.234 0.843 -0.028 RESID 519 (A): -2.328 -0.142 0.024 -0.360 0.357 -0.168 RESID 520 (H): -2.526 -0.394 1.128 2.784 2.144 -0.506 RESID 521 (S): -2.734 -0.167 ----- -0.314 -1.129 -0.151 RESID 522 (P): ----- -0.764 ----- 0.279 -0.963 ----- RESID 523 (P): ----- -0.102 -0.603 -0.453 2.420 ----- RESID 524 (S): 1.222 -0.029 0.144 0.591 0.437 -0.113 RESID 525 (T): 2.795 -0.130 -0.641 0.125 1.158 -0.389 RESID 526 (L): -0.938 -0.052 1.105 -1.822 -1.187 0.650 RESID 527 (V): 1.087 0.284 1.371 0.865 -0.349 2.880 RESID 528 (W): 2.388 0.684 -1.288 -1.860 -0.147 0.488 RESID 529 (K): -2.686 -0.314 0.250 0.977 -0.750 0.106 RESID 530 (G): -1.530 ----- -1.325 0.283 ----- -0.184 RESID 531 (Q): -0.482 -0.072 ----- -0.998 -0.751 -0.400 RESID 532 (S): -1.538 -0.540 -1.179 0.694 -0.470 -0.094 RESID 533 (S): -2.842 -0.446 0.268 -0.273 0.705 -0.494 RESID 534 (W): 5.210 0.009 0.505 1.856 -0.054 2.237 RESID 535 (G): -0.082 ----- -2.568 -0.600 ----- 0.232 RESID 536 (T): -3.930 -0.566 -2.220 -3.034 0.354 0.325 RESID 537 (G): -2.872 ----- -0.534 -0.333 ----- -0.766 RESID 538 (E): 1.679 0.070 0.887 0.078 -0.046 -0.031 RESID 539 (S): -3.378 -0.046 1.614 -0.565 -0.523 0.047 RESID 540 (F): -0.117 -0.229 2.616 0.374 -1.477 0.162 RESID 542 (T): ----- 0.713 -0.984 -1.616 1.247 ----- RESID 543 (V): -2.865 0.405 -0.901 -0.984 1.478 0.589 RESID 544 (L): 0.359 0.421 -0.927 -0.676 2.135 0.470 RESID 545 (V): 0.406 0.184 0.458 -1.258 0.088 0.595 RESID 546 (N): -1.640 -0.891 1.984 -0.950 -2.766 0.141 RESID 547 (A): 0.593 -0.183 -1.242 -0.071 -0.191 -1.550 RESID 548 (D): -1.903 0.278 -1.361 -1.592 0.385 -0.968 RESID 549 (G): 0.592 ----- 0.273 0.761 ----- 0.209 RESID 550 (E): 2.019 -0.237 0.067 -0.256 -0.520 0.024 RESID 551 (E): 0.485 -0.025 0.346 -0.105 -0.316 -0.031 RESID 552 (V): -0.804 0.275 0.689 -1.460 0.306 0.783 RESID 553 (A): 1.879 0.091 -0.019 1.421 0.486 -0.006 RESID 554 (M): -3.278 0.449 0.350 -0.136 -0.955 0.167 RESID 555 (R): -3.429 0.132 ----- 1.259 -0.507 -0.087 RESID 556 (T): ----- 0.089 -1.585 -0.307 0.654 ----- RESID 557 (V): -2.700 0.077 -0.465 0.338 0.885 -0.717 RESID 558 (K): -1.607 0.232 -0.140 1.101 3.048 -0.069 RESID 559 (K): -2.929 0.047 -1.065 -0.068 0.389 0.689 RESID 560 (S): -2.898 0.104 0.027 -1.781 0.378 -0.044 RESID 561 (S): 5.390 -0.094 1.611 0.531 -0.864 0.753 RESID 562 (V): 1.945 -0.303 0.359 0.956 -0.246 -0.268 RESID 563 (M): 2.088 0.003 0.190 -0.476 1.450 0.470 RESID 564 (R): -1.918 -0.337 0.295 1.042 -1.513 -0.020 RESID 565 (E): 0.110 -0.157 -0.167 0.158 -0.270 -0.256 RESID 566 (N): -4.877 -0.187 -1.199 -0.305 -0.321 -0.660 RESID 567 (E): 0.678 -0.080 -0.404 -1.047 0.369 -0.462 RESID 568 (N): 4.178 -0.068 -0.005 0.278 0.754 0.368 DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 113 Average Difference: 0.394 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 129 Average Difference: 0.017 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 113 Average Difference: 0.133 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 118 Average Difference: 0.059 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 106 Average Difference: -0.184 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 113 Average Difference: -0.052 +/- 0.590 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 128.144 -2.964 RESID 450 (A): HA 4.706 4.706 4.344 0.362 RESID 450 (A): C 177.226 177.226 177.138 0.088 RESID 450 (A): CA 52.757 52.757 52.181 0.576 RESID 450 (A): CB 20.411 20.411 19.057 1.354 RESID 450 (A): H 8.484 8.484 8.441 0.043 RESID 451 (S): N 115.714 115.714 119.666 -3.952 RESID 451 (S): HA 4.513 4.513 4.527 -0.014 RESID 451 (S): C 174.742 174.742 175.098 -0.356 RESID 451 (S): CA 58.516 58.516 58.217 0.299 RESID 451 (S): CB 64.159 64.159 63.148 1.011 RESID 451 (S): H 8.487 8.487 8.065 0.422 RESID 452 (G): N 111.509 111.509 115.520 -4.011 RESID 452 (G): C 174.401 174.401 175.060 -0.659 RESID 452 (G): CA 45.059 45.059 45.314 -0.255 RESID 452 (G): H 8.198 8.198 8.596 -0.398 RESID 453 (S): N 116.191 116.191 115.448 0.743 RESID 453 (S): HA 4.364 4.364 4.326 0.038 RESID 453 (S): C 173.432 173.432 173.770 -0.338 RESID 453 (S): CA 59.744 59.744 60.729 -0.985 RESID 453 (S): CB 64.335 64.335 63.788 0.547 RESID 453 (S): H 8.494 8.494 8.416 0.078 RESID 454 (V): N 121.656 121.656 118.212 3.444 RESID 454 (V): HA 5.035 5.035 4.409 0.626 RESID 454 (V): C 174.606 174.606 174.764 -0.158 RESID 454 (V): CA 61.055 61.055 60.495 0.560 RESID 454 (V): CB 32.503 32.503 34.789 -2.287 RESID 454 (V): H 7.830 7.830 7.792 0.038 RESID 455 (S): N 119.323 119.323 118.510 0.813 RESID 455 (S): HA 4.672 4.672 4.846 -0.174 RESID 455 (S): C 174.426 174.426 173.348 1.078 RESID 455 (S): CA 55.268 55.268 56.626 -1.358 RESID 455 (S): CB 65.162 65.162 66.748 -1.586 RESID 455 (S): H 9.065 9.065 8.783 0.282 RESID 456 (I): N 119.468 119.468 123.284 -3.816 RESID 456 (I): HA 4.180 4.180 3.895 0.285 RESID 456 (I): C 175.506 175.506 175.889 -0.383 RESID 456 (I): CA 61.328 61.328 62.808 -1.480 RESID 456 (I): CB 37.962 37.962 38.193 -0.231 RESID 456 (I): H 8.295 8.295 8.728 -0.433 RESID 457 (E): N 129.726 129.726 128.712 1.014 RESID 457 (E): HA 4.228 4.228 4.431 -0.203 RESID 457 (E): C 175.179 175.179 175.875 -0.696 RESID 457 (E): CA 55.432 55.432 57.057 -1.625 RESID 457 (E): CB 30.142 30.142 31.558 -1.416 RESID 457 (E): H 8.393 8.393 8.656 -0.263 RESID 458 (E): N 117.076 117.076 116.525 0.551 RESID 458 (E): HA 4.168 4.168 4.636 -0.468 RESID 458 (E): C 174.701 174.701 174.921 -0.220 RESID 458 (E): CA 56.906 56.906 55.009 1.897 RESID 458 (E): CB 31.848 31.848 33.803 -1.955 RESID 458 (E): H 7.489 7.489 7.981 -0.492 RESID 459 (I): N 122.183 122.183 120.065 2.118 RESID 459 (I): HA 3.764 3.764 3.887 -0.123 RESID 459 (I): C 174.169 174.169 174.657 -0.488 RESID 459 (I): CA 59.526 59.526 59.401 0.125 RESID 459 (I): CB 40.309 40.309 41.322 -1.013 RESID 459 (I): H 8.126 8.126 8.269 -0.143 RESID 460 (D): N 123.205 123.205 124.472 -1.267 RESID 460 (D): HA 4.183 4.183 4.325 -0.142 RESID 460 (D): C 178.318 178.318 177.737 0.581 RESID 460 (D): CA 53.930 53.930 53.930 -0.000 RESID 460 (D): CB 42.807 42.807 42.517 0.290 RESID 460 (D): H 6.704 6.704 7.442 -0.738 RESID 461 (L): N 128.551 128.551 122.478 6.073 RESID 461 (L): HA 4.064 4.064 4.191 -0.127 RESID 461 (L): C 177.513 177.513 177.497 0.016 RESID 461 (L): CA 57.124 57.124 56.787 0.337 RESID 461 (L): CB 41.237 41.237 41.823 -0.586 RESID 461 (L): H 9.012 9.012 8.335 0.677 RESID 462 (E): N 115.101 115.101 117.562 -2.461 RESID 462 (E): HA 4.283 4.283 4.356 -0.073 RESID 462 (E): C 177.062 177.062 176.906 0.156 RESID 462 (E): CA 55.759 55.759 57.255 -1.496 RESID 462 (E): CB 29.569 29.569 30.870 -1.301 RESID 462 (E): H 7.588 7.588 7.945 -0.357 RESID 463 (G): N 106.299 106.299 105.971 0.328 RESID 463 (G): C 174.824 174.824 175.321 -0.497 RESID 463 (G): CA 46.806 46.806 44.991 1.815 RESID 463 (G): H 7.372 7.372 8.061 -0.689 RESID 464 (K): N 118.744 118.744 119.021 -0.277 RESID 464 (K): HA 4.562 4.562 4.356 0.205 RESID 464 (K): C 177.076 177.076 175.264 1.812 RESID 464 (K): CA 59.963 59.963 57.333 2.630 RESID 464 (K): CB 33.111 33.111 33.204 -0.093 RESID 464 (K): H 9.547 9.547 8.094 1.453 RESID 465 (F): N 109.125 109.125 111.836 -2.711 RESID 465 (F): HA 5.514 5.514 4.855 0.659 RESID 465 (F): C 174.183 174.183 172.658 1.525 RESID 465 (F): CA 56.632 56.632 55.281 1.351 RESID 465 (F): CB 40.599 40.599 40.506 0.093 RESID 465 (F): H 6.740 6.740 7.056 -0.316 RESID 466 (V): N 119.579 119.579 119.506 0.073 RESID 466 (V): HA 3.709 3.709 4.048 -0.339 RESID 466 (V): C 172.668 172.668 174.414 -1.746 RESID 466 (V): CA 62.692 62.692 61.114 1.578 RESID 466 (V): CB 36.215 36.215 33.676 2.539 RESID 466 (V): H 7.628 7.628 8.504 -0.876 RESID 467 (Q): N 126.831 126.831 128.131 -1.300 RESID 467 (Q): HA 5.449 5.449 4.561 0.888 RESID 467 (Q): C 174.797 174.797 174.389 0.408 RESID 467 (Q): CA 54.121 54.121 54.943 -0.822 RESID 467 (Q): CB 34.623 34.623 29.038 5.585 RESID 467 (Q): H 8.392 8.392 8.444 -0.052 RESID 468 (L): N 123.018 123.018 129.377 -6.359 RESID 468 (L): HA 5.422 5.422 4.714 0.708 RESID 468 (L): C 175.588 175.588 174.303 1.285 RESID 468 (L): CA 52.702 52.702 54.146 -1.444 RESID 468 (L): CB 45.046 45.046 45.567 -0.521 RESID 468 (L): H 9.103 9.103 8.928 0.175 RESID 469 (K): N 118.983 118.983 125.159 -6.176 RESID 469 (K): HA 4.852 4.852 4.631 0.221 RESID 469 (K): C 173.309 173.309 174.517 -1.208 RESID 469 (K): CA 54.994 54.994 54.533 0.461 RESID 469 (K): CB 38.246 38.246 35.821 2.425 RESID 469 (K): H 8.496 8.496 8.719 -0.223 RESID 470 (N): N 121.758 121.758 122.682 -0.924 RESID 470 (N): HA 4.788 4.788 4.694 0.094 RESID 470 (N): C 174.496 174.496 174.797 -0.301 RESID 470 (N): CA 51.119 51.119 52.604 -1.485 RESID 470 (N): CB 37.559 37.559 39.426 -1.867 RESID 470 (N): H 8.283 8.283 8.428 -0.145 RESID 471 (N): N 122.422 122.422 124.040 -1.618 RESID 471 (N): HA 4.588 4.588 4.796 -0.208 RESID 471 (N): C 174.810 174.810 175.056 -0.246 RESID 471 (N): CA 53.985 53.985 52.675 1.310 RESID 471 (N): CB 39.600 39.600 40.110 -0.510 RESID 471 (N): H 8.681 8.681 8.563 0.118 RESID 472 (S): N 116.446 116.446 116.118 0.328 RESID 472 (S): HA 4.719 4.719 4.502 0.217 RESID 472 (S): C 172.804 172.804 175.034 -2.230 RESID 472 (S): CA 57.288 57.288 57.380 -0.092 RESID 472 (S): CB 66.241 66.241 64.847 1.394 RESID 472 (S): H 8.370 8.370 8.202 0.168 RESID 473 (D): N 117.706 117.706 119.979 -2.273 RESID 473 (D): HA 4.474 4.474 4.681 -0.207 RESID 473 (D): C 175.343 175.343 175.701 -0.358 RESID 473 (D): CA 53.521 53.521 54.456 -0.935 RESID 473 (D): CB 40.322 40.322 40.682 -0.360 RESID 473 (D): H 8.254 8.254 8.590 -0.336 RESID 474 (K): N 120.209 120.209 119.471 0.738 RESID 474 (K): HA 4.569 4.569 4.485 0.084 RESID 474 (K): C 175.397 175.397 174.130 1.267 RESID 474 (K): CA 54.012 54.012 54.641 -0.629 RESID 474 (K): CB 35.383 35.383 33.718 1.665 RESID 474 (K): H 8.305 8.305 7.342 0.963 RESID 475 (D): N 124.993 124.993 121.177 3.816 RESID 475 (D): HA 3.975 3.975 4.419 -0.444 RESID 475 (D): C 174.810 174.810 176.021 -1.211 RESID 475 (D): CA 54.995 54.995 55.755 -0.760 RESID 475 (D): CB 40.364 40.364 40.105 0.259 RESID 475 (D): H 8.722 8.722 8.536 0.186 RESID 476 (Q): N 120.549 120.549 126.588 -6.039 RESID 476 (Q): HA 4.436 4.436 4.298 0.138 RESID 476 (Q): C 174.019 174.019 175.226 -1.207 RESID 476 (Q): CA 53.138 53.138 55.137 -1.999 RESID 476 (Q): CB 31.466 31.466 29.233 2.233 RESID 476 (Q): H 7.878 7.878 8.269 -0.391 RESID 477 (S): N 121.537 121.537 122.284 -0.747 RESID 477 (S): HA 4.229 4.229 4.225 0.004 RESID 477 (S): C 174.565 174.565 173.730 0.835 RESID 477 (S): CA 58.706 58.706 58.837 -0.132 RESID 477 (S): CB 62.965 62.965 63.094 -0.129 RESID 477 (S): H 8.748 8.748 8.743 0.005 RESID 478 (L): N 127.751 127.751 127.035 0.716 RESID 478 (L): HA 2.631 2.631 4.455 -1.824 RESID 478 (L): C 176.789 176.789 176.825 -0.036 RESID 478 (L): CA 52.102 52.102 54.928 -2.826 RESID 478 (L): CB 42.343 42.343 43.335 -0.992 RESID 478 (L): H 7.856 7.856 7.583 0.273 RESID 479 (G): N 107.525 107.525 106.968 0.557 RESID 479 (G): C 176.653 176.653 175.462 1.191 RESID 479 (G): CA 48.062 48.062 45.844 2.218 RESID 479 (G): H 7.728 7.728 8.707 -0.979 RESID 480 (N): N 117.059 117.059 120.093 -3.034 RESID 480 (N): HA 4.255 4.255 4.589 -0.334 RESID 480 (N): C 174.961 174.961 175.731 -0.770 RESID 480 (N): CA 56.360 56.360 54.466 1.894 RESID 480 (N): CB 37.416 37.416 38.911 -1.495 RESID 480 (N): H 7.552 7.552 8.856 -1.304 RESID 481 (W): N 122.166 122.166 118.238 3.928 RESID 481 (W): HA 4.477 4.477 4.876 -0.399 RESID 481 (W): C 175.575 175.575 175.627 -0.052 RESID 481 (W): CA 58.762 58.762 57.968 0.794 RESID 481 (W): CB 28.041 28.041 30.747 -2.706 RESID 481 (W): H 8.914 8.914 7.777 1.137 RESID 482 (R): N 116.480 116.480 115.901 0.579 RESID 482 (R): HA 5.968 5.968 5.234 0.734 RESID 482 (R): C 175.807 175.807 174.988 0.819 RESID 482 (R): CA 54.121 54.121 55.424 -1.303 RESID 482 (R): CB 35.124 35.124 33.397 1.727 RESID 482 (R): H 9.147 9.147 9.269 -0.122 RESID 483 (I): N 119.579 119.579 125.991 -6.412 RESID 483 (I): HA 4.985 4.985 4.927 0.058 RESID 483 (I): C 175.670 175.670 175.916 -0.246 RESID 483 (I): CA 60.400 60.400 60.929 -0.529 RESID 483 (I): CB 40.227 40.227 38.318 1.909 RESID 483 (I): H 9.000 9.000 8.617 0.383 RESID 484 (K): N 124.737 124.737 127.968 -3.231 RESID 484 (K): HA 5.463 5.463 5.240 0.223 RESID 484 (K): C 175.575 175.575 176.378 -0.803 RESID 484 (K): CA 54.613 54.613 55.792 -1.179 RESID 484 (K): CB 35.041 35.041 34.218 0.823 RESID 484 (K): H 9.678 9.678 8.569 1.109 RESID 485 (R): N 124.090 124.090 120.771 3.319 RESID 485 (R): HA 5.525 5.525 4.821 0.704 RESID 485 (R): C 174.155 174.155 174.129 0.026 RESID 485 (R): CA 53.903 53.903 55.978 -2.075 RESID 485 (R): H 9.314 9.314 8.793 0.521 RESID 486 (Q): N 126.576 126.576 127.788 -1.212 RESID 486 (Q): HA 4.842 4.842 4.819 0.023 RESID 486 (Q): C 174.991 174.991 175.327 -0.336 RESID 486 (Q): CA 54.831 54.831 54.581 0.250 RESID 486 (Q): CB 31.465 31.465 29.231 2.234 RESID 486 (Q): H 8.831 8.831 8.636 0.195 RESID 487 (V): N 126.712 126.712 124.398 2.314 RESID 487 (V): HA 4.266 4.266 4.096 0.170 RESID 487 (V): C 175.916 175.916 178.033 -2.117 RESID 487 (V): CA 61.820 61.820 62.590 -0.770 RESID 487 (V): CB 32.803 32.803 32.009 0.794 RESID 487 (V): H 8.786 8.786 8.363 0.423 RESID 488 (L): N 127.274 127.274 124.070 3.204 RESID 488 (L): HA 4.085 4.085 4.112 -0.027 RESID 488 (L): C 177.158 177.158 177.893 -0.735 RESID 488 (L): CA 56.906 56.906 58.007 -1.101 RESID 488 (L): CB 41.374 41.374 41.271 0.103 RESID 488 (L): H 8.316 8.316 8.484 -0.168 RESID 489 (E): N 119.647 119.647 117.149 2.498 RESID 489 (E): HA 4.112 4.112 4.314 -0.202 RESID 489 (E): C 176.230 176.230 177.357 -1.127 RESID 489 (E): CA 57.015 57.015 56.360 0.655 RESID 489 (E): CB 28.149 28.149 29.860 -1.711 RESID 489 (E): H 8.636 8.636 8.281 0.355 RESID 490 (G): N 108.819 108.819 108.642 0.177 RESID 490 (G): C 173.568 173.568 173.263 0.305 RESID 490 (G): CA 44.773 44.773 44.646 0.127 RESID 490 (G): H 8.160 8.160 7.758 0.402 RESID 491 (E): N 121.009 121.009 121.281 -0.272 RESID 491 (E): HA 4.323 4.323 4.324 -0.001 RESID 491 (E): C 175.725 175.725 175.785 -0.060 RESID 491 (E): CA 56.196 56.196 56.278 -0.082 RESID 491 (E): CB 30.865 30.865 29.742 1.123 RESID 491 (E): H 8.320 8.320 8.553 -0.233 RESID 492 (E): N 123.426 123.426 125.152 -1.726 RESID 492 (E): HA 5.054 5.054 5.061 -0.007 RESID 492 (E): C 175.930 175.930 176.242 -0.312 RESID 492 (E): CA 55.650 55.650 55.093 0.557 RESID 492 (E): CB 32.312 32.312 29.470 2.842 RESID 492 (E): H 8.594 8.594 8.583 0.011 RESID 493 (I): N 119.732 119.732 120.062 -0.330 RESID 493 (I): HA 4.788 4.788 4.715 0.073 RESID 493 (I): C 174.647 174.647 174.325 0.322 RESID 493 (I): CA 60.181 60.181 60.069 0.112 RESID 493 (I): CB 41.183 41.183 40.419 0.764 RESID 493 (I): H 8.523 8.523 7.934 0.589 RESID 494 (A): N 122.166 122.166 127.875 -5.709 RESID 494 (A): HA 5.521 5.521 4.919 0.602 RESID 494 (A): C 174.606 174.606 175.212 -0.606 RESID 494 (A): CA 51.528 51.528 50.712 0.816 RESID 494 (A): CB 22.239 22.239 21.278 0.961 RESID 494 (A): H 8.741 8.741 8.461 0.280 RESID 495 (Y): N 126.729 126.729 125.956 0.773 RESID 495 (Y): HA 3.094 3.094 3.604 -0.510 RESID 495 (Y): C 173.036 173.036 173.477 -0.441 RESID 495 (Y): CA 56.905 56.905 56.422 0.483 RESID 495 (Y): CB 40.269 40.269 38.403 1.866 RESID 495 (Y): H 8.462 8.462 8.284 0.178 RESID 496 (K): N 128.108 128.108 126.719 1.389 RESID 496 (K): HA 4.822 4.822 4.289 0.533 RESID 496 (K): C 174.906 174.906 175.686 -0.780 RESID 496 (K): CA 53.739 53.739 55.251 -1.512 RESID 496 (K): CB 34.782 34.782 33.007 1.775 RESID 496 (K): H 7.010 7.010 7.635 -0.625 RESID 497 (F): N 125.299 125.299 122.478 2.821 RESID 497 (F): HA 3.932 3.932 4.228 -0.296 RESID 497 (F): C 177.990 177.990 175.478 2.512 RESID 497 (F): CA 59.007 59.007 57.494 1.513 RESID 497 (F): CB 40.981 40.981 40.400 0.581 RESID 497 (F): H 8.509 8.509 7.937 0.572 RESID 498 (T): N 116.191 116.191 111.837 4.354 RESID 498 (T): HA 4.417 4.417 4.652 -0.235 RESID 498 (T): CA 60.855 60.855 59.456 1.399 RESID 498 (T): CB 68.019 68.019 69.290 -1.271 RESID 498 (T): H 8.688 8.688 8.315 0.373 RESID 499 (P): HA 3.948 3.948 4.483 -0.535 RESID 499 (P): C 177.444 177.444 176.810 0.634 RESID 499 (P): CA 66.077 66.077 64.476 1.601 RESID 499 (P): CB 32.776 32.776 32.098 0.678 RESID 500 (K): N 113.552 113.552 114.061 -0.509 RESID 500 (K): HA 4.385 4.385 4.165 0.220 RESID 500 (K): C 176.325 176.325 176.803 -0.478 RESID 500 (K): CA 54.995 54.995 56.949 -1.954 RESID 500 (K): CB 31.793 31.793 32.051 -0.258 RESID 500 (K): H 8.016 8.016 7.887 0.129 RESID 501 (Y): N 121.860 121.860 121.854 0.006 RESID 501 (Y): HA 3.730 3.730 4.352 -0.622 RESID 501 (Y): C 174.838 174.838 174.125 0.713 RESID 501 (Y): CA 62.310 62.310 59.601 2.709 RESID 501 (Y): CB 38.781 38.781 39.256 -0.475 RESID 501 (Y): H 7.460 7.460 7.768 -0.308 RESID 502 (I): N 129.487 129.487 127.447 2.040 RESID 502 (I): HA 3.928 3.928 4.434 -0.506 RESID 502 (I): C 172.968 172.968 173.374 -0.406 RESID 502 (I): CA 59.308 59.308 59.563 -0.255 RESID 502 (I): CB 40.910 40.910 41.272 -0.362 RESID 502 (I): H 7.168 7.168 7.618 -0.450 RESID 503 (L): N 128.278 128.278 126.849 1.429 RESID 503 (L): HA 4.493 4.493 4.597 -0.104 RESID 503 (L): C 175.834 175.834 175.289 0.545 RESID 503 (L): CA 51.965 51.965 52.507 -0.542 RESID 503 (L): CB 42.548 42.548 44.839 -2.291 RESID 503 (L): H 8.483 8.483 8.307 0.176 RESID 504 (R): N 129.589 129.589 125.102 4.487 RESID 504 (R): HA 3.743 3.743 4.211 -0.468 RESID 504 (R): C 175.233 175.233 175.250 -0.017 RESID 504 (R): CA 56.851 56.851 55.196 1.655 RESID 504 (R): CB 30.292 30.292 30.768 -0.476 RESID 504 (R): H 8.673 8.673 8.327 0.346 RESID 505 (A): N 123.205 123.205 123.594 -0.389 RESID 505 (A): HA 3.522 3.522 4.140 -0.618 RESID 505 (A): C 178.441 178.441 178.760 -0.319 RESID 505 (A): CA 53.794 53.794 53.187 0.607 RESID 505 (A): CB 18.910 18.910 18.951 -0.041 RESID 505 (A): H 8.564 8.564 8.216 0.347 RESID 506 (G): N 112.241 112.241 111.892 0.349 RESID 506 (G): C 174.278 174.278 174.715 -0.437 RESID 506 (G): CA 46.725 46.725 45.530 1.195 RESID 506 (G): H 7.381 7.381 8.466 -1.085 RESID 507 (Q): N 117.382 117.382 120.876 -3.494 RESID 507 (Q): HA 4.364 4.364 4.286 0.078 RESID 507 (Q): C 173.937 173.937 174.774 -0.837 RESID 507 (Q): CA 54.558 54.558 56.058 -1.500 RESID 507 (Q): CB 30.073 30.073 29.523 0.550 RESID 507 (Q): H 7.996 7.996 7.613 0.383 RESID 508 (M): N 116.957 116.957 113.377 3.580 RESID 508 (M): HA 5.388 5.388 5.078 0.310 RESID 508 (M): C 175.807 175.807 173.851 1.956 RESID 508 (M): CA 54.067 54.067 54.646 -0.579 RESID 508 (M): CB 37.198 37.198 37.236 -0.038 RESID 508 (M): H 8.092 8.092 8.178 -0.086 RESID 509 (V): N 119.340 119.340 122.301 -2.961 RESID 509 (V): HA 4.956 4.956 4.776 0.180 RESID 509 (V): C 172.217 172.217 174.621 -2.404 RESID 509 (V): CA 59.471 59.471 59.747 -0.276 RESID 509 (V): CB 33.676 33.676 34.548 -0.872 RESID 509 (V): H 8.534 8.534 8.870 -0.336 RESID 510 (T): N 124.533 124.533 126.172 -1.639 RESID 510 (T): HA 4.586 4.586 4.773 -0.187 RESID 510 (T): C 172.215 172.215 174.177 -1.962 RESID 510 (T): CA 62.119 62.119 62.085 0.034 RESID 510 (T): CB 69.407 69.407 69.091 0.316 RESID 510 (T): H 8.301 8.301 8.878 -0.577 RESID 511 (V): N 127.002 127.002 128.358 -1.356 RESID 511 (V): HA 4.596 4.596 4.483 0.113 RESID 511 (V): C 176.667 176.667 175.612 1.055 RESID 511 (V): CA 61.382 61.382 62.897 -1.515 RESID 511 (V): CB 30.945 30.945 30.986 -0.041 RESID 511 (V): H 8.796 8.796 8.822 -0.026 RESID 512 (W): N 131.479 131.479 129.564 1.915 RESID 512 (W): HA 5.338 5.338 5.235 0.103 RESID 512 (W): C 176.885 176.885 175.802 1.083 RESID 512 (W): CA 56.442 56.442 57.291 -0.848 RESID 512 (W): CB 30.701 30.701 31.078 -0.377 RESID 512 (W): H 9.924 9.924 9.344 0.580 RESID 513 (A): N 123.954 123.954 121.129 2.825 RESID 513 (A): HA 4.308 4.308 4.967 -0.659 RESID 513 (A): C 178.140 178.140 178.368 -0.228 RESID 513 (A): CA 52.211 52.211 50.940 1.271 RESID 513 (A): CB 18.745 18.745 20.363 -1.618 RESID 513 (A): H 9.048 9.048 8.588 0.460 RESID 514 (A): N 125.146 125.146 124.402 0.744 RESID 514 (A): HA 3.951 3.951 4.180 -0.229 RESID 514 (A): C 179.519 179.519 179.311 0.208 RESID 514 (A): CA 54.804 54.804 54.789 0.015 RESID 514 (A): CB 18.582 18.582 18.959 -0.377 RESID 514 (A): H 8.341 8.341 8.283 0.058 RESID 515 (G): N 103.388 103.388 105.182 -1.794 RESID 515 (G): C 174.674 174.674 175.364 -0.690 RESID 515 (G): CA 45.878 45.878 45.639 0.239 RESID 515 (G): H 7.996 7.996 8.072 -0.076 RESID 516 (A): N 120.140 120.140 122.976 -2.836 RESID 516 (A): HA 4.344 4.344 4.483 -0.139 RESID 516 (A): C 177.690 177.690 178.382 -0.692 RESID 516 (A): CA 53.139 53.139 52.325 0.814 RESID 516 (A): CB 20.547 20.547 18.996 1.551 RESID 516 (A): H 7.474 7.474 7.325 0.149 RESID 517 (G): N 105.720 105.720 108.247 -2.527 RESID 517 (G): C 173.650 173.650 174.701 -1.051 RESID 517 (G): CA 46.014 46.014 45.396 0.618 RESID 517 (G): H 7.779 7.779 7.709 0.070 RESID 518 (V): N 121.537 121.537 120.043 1.494 RESID 518 (V): HA 3.585 3.585 4.105 -0.520 RESID 518 (V): C 174.851 174.851 175.253 -0.402 RESID 518 (V): CA 61.274 61.274 61.423 -0.149 RESID 518 (V): CB 33.376 33.376 32.681 0.695 RESID 518 (V): H 7.499 7.499 7.803 -0.304 RESID 519 (A): N 128.295 128.295 130.452 -2.157 RESID 519 (A): HA 4.192 4.192 4.324 -0.132 RESID 519 (A): C 176.680 176.680 176.778 -0.098 RESID 519 (A): CA 51.283 51.283 51.933 -0.650 RESID 519 (A): CB 19.292 19.292 19.230 0.062 RESID 519 (A): H 7.960 7.960 8.149 -0.189 RESID 520 (H): N 122.643 122.643 124.482 -1.839 RESID 520 (H): HA 4.033 4.033 4.412 -0.379 RESID 520 (H): C 175.793 175.793 174.458 1.335 RESID 520 (H): CA 58.653 58.653 56.165 2.488 RESID 520 (H): CB 32.285 32.285 29.709 2.576 RESID 520 (H): H 8.394 8.394 8.892 -0.498 RESID 521 (S): N 121.247 121.247 124.142 -2.895 RESID 521 (S): HA 4.629 4.629 4.720 -0.091 RESID 521 (S): CA 55.843 55.843 56.133 -0.290 RESID 521 (S): CB 62.367 62.367 63.716 -1.349 RESID 521 (S): H 8.569 8.569 8.556 0.013 RESID 522 (P): HA 4.002 4.002 4.681 -0.679 RESID 522 (P): CA 62.244 62.244 62.489 -0.245 RESID 522 (P): CB 30.931 30.931 31.448 -0.517 RESID 523 (P): HA 4.672 4.672 4.737 -0.065 RESID 523 (P): C 177.786 177.786 178.142 -0.356 RESID 523 (P): CA 64.003 64.003 64.330 -0.327 RESID 523 (P): CB 34.905 34.905 32.520 2.385 RESID 524 (S): N 117.212 117.212 116.616 0.596 RESID 524 (S): HA 4.678 4.678 4.483 0.195 RESID 524 (S): C 174.851 174.851 174.704 0.147 RESID 524 (S): CA 61.874 61.874 61.358 0.516 RESID 524 (S): CB 64.057 64.057 63.689 0.368 RESID 524 (S): H 8.463 8.463 8.356 0.107 RESID 525 (T): N 121.588 121.588 119.180 2.408 RESID 525 (T): HA 4.859 4.859 5.031 -0.172 RESID 525 (T): C 172.094 172.094 172.907 -0.813 RESID 525 (T): CA 62.309 62.309 62.080 0.229 RESID 525 (T): CB 70.281 70.281 69.627 0.654 RESID 525 (T): H 7.631 7.631 8.024 -0.393 RESID 526 (L): N 127.274 127.274 129.500 -2.226 RESID 526 (L): HA 5.131 5.131 5.109 0.022 RESID 526 (L): C 175.916 175.916 175.488 0.428 RESID 526 (L): CA 52.075 52.075 54.213 -2.138 RESID 526 (L): CB 43.790 43.790 44.492 -0.702 RESID 526 (L): H 8.977 8.977 8.378 0.599 RESID 527 (V): N 124.056 124.056 120.813 3.243 RESID 527 (V): HA 4.869 4.869 4.627 0.242 RESID 527 (V): C 176.230 176.230 174.960 1.270 RESID 527 (V): CA 61.519 61.519 61.442 0.077 RESID 527 (V): CB 33.704 33.704 34.342 -0.638 RESID 527 (V): H 10.724 10.724 7.854 2.870 RESID 528 (W): N 132.586 132.586 130.551 2.035 RESID 528 (W): HA 4.965 4.965 4.251 0.714 RESID 528 (W): C 173.391 173.391 174.548 -1.157 RESID 528 (W): CA 53.303 53.303 55.417 -2.114 RESID 528 (W): CB 28.245 28.245 28.749 -0.504 RESID 528 (W): H 9.400 9.400 8.824 0.576 RESID 529 (K): N 126.644 126.644 127.620 -0.976 RESID 529 (K): HA 3.839 3.839 4.096 -0.257 RESID 529 (K): C 177.581 177.581 177.705 -0.124 RESID 529 (K): CA 58.543 58.543 57.367 1.175 RESID 529 (K): CB 32.176 32.176 32.860 -0.684 RESID 529 (K): H 8.153 8.153 8.004 0.149 RESID 530 (G): N 110.385 110.385 114.660 -4.275 RESID 530 (G): C 172.367 172.367 173.892 -1.525 RESID 530 (G): CA 45.278 45.278 45.524 -0.246 RESID 530 (G): H 8.363 8.363 8.640 -0.277 RESID 531 (Q): N 121.162 121.162 123.227 -2.065 RESID 531 (Q): HA 3.972 3.972 3.978 -0.006 RESID 531 (Q): CA 52.620 52.620 54.034 -1.414 RESID 531 (Q): CB 27.595 27.595 26.966 0.629 RESID 531 (Q): H 6.815 6.815 7.371 -0.556 RESID 532 (S): N 122.728 122.728 122.849 -0.121 RESID 532 (S): HA 3.866 3.866 4.366 -0.500 RESID 532 (S): C 174.537 174.537 176.100 -1.563 RESID 532 (S): CA 61.983 61.983 61.320 0.663 RESID 532 (S): CB 62.802 62.802 63.337 -0.535 RESID 532 (S): H 8.662 8.662 8.380 0.282 RESID 533 (S): N 110.811 110.811 116.058 -5.247 RESID 533 (S): HA 4.240 4.240 4.441 -0.201 RESID 533 (S): C 174.087 174.087 174.424 -0.337 RESID 533 (S): CA 56.633 56.633 59.348 -2.715 RESID 533 (S): CB 64.658 64.658 63.821 0.837 RESID 533 (S): H 7.134 7.134 7.729 -0.595 RESID 534 (W): N 126.133 126.133 121.043 5.090 RESID 534 (W): HA 4.098 4.098 4.076 0.022 RESID 534 (W): C 176.066 176.066 175.545 0.521 RESID 534 (W): CA 60.127 60.127 57.586 2.541 RESID 534 (W): CB 28.764 28.764 28.782 -0.018 RESID 534 (W): H 9.764 9.764 7.603 2.161 RESID 535 (G): N 105.907 105.907 105.488 0.419 RESID 535 (G): C 172.217 172.217 173.990 -1.773 RESID 535 (G): CA 44.240 44.240 45.014 -0.774 RESID 535 (G): H 8.095 8.095 8.183 -0.088 RESID 536 (T): N 111.253 111.253 112.344 -1.091 RESID 536 (T): HA 3.859 3.859 4.485 -0.626 RESID 536 (T): C 172.872 172.872 175.080 -2.208 RESID 536 (T): CA 59.635 59.635 62.448 -2.813 RESID 536 (T): CB 70.526 70.526 68.987 1.539 RESID 536 (T): H 7.913 7.913 7.428 0.485 RESID 537 (G): N 107.712 107.712 114.408 -6.696 RESID 537 (G): C 172.709 172.709 172.738 -0.029 RESID 537 (G): CA 45.166 45.166 45.340 -0.174 RESID 537 (G): H 7.533 7.533 8.058 -0.525 RESID 538 (E): N 118.864 118.864 119.201 -0.337 RESID 538 (E): HA 4.136 4.136 4.157 -0.021 RESID 538 (E): C 176.353 176.353 175.437 0.916 RESID 538 (E): CA 58.352 58.352 57.245 1.107 RESID 538 (E): CB 30.156 30.156 30.182 -0.026 RESID 538 (E): H 8.558 8.558 8.618 -0.060 RESID 539 (S): N 110.419 110.419 112.602 -2.183 RESID 539 (S): HA 4.963 4.963 4.735 0.228 RESID 539 (S): C 173.787 173.787 172.681 1.106 RESID 539 (S): CA 57.125 57.125 57.537 -0.412 RESID 539 (S): CB 64.439 64.439 64.707 -0.268 RESID 539 (S): H 7.620 7.620 7.617 0.003 RESID 540 (F): N 118.778 118.778 117.920 0.858 RESID 540 (F): HA 5.081 5.081 5.326 -0.245 RESID 540 (F): C 176.052 176.052 173.070 2.982 RESID 540 (F): CA 56.789 56.789 56.615 0.174 RESID 540 (F): CB 40.760 40.760 42.136 -1.375 RESID 540 (F): H 8.318 8.318 8.592 -0.274 RESID 542 (T): HA 5.468 5.468 4.648 0.820 RESID 542 (T): C 172.381 172.381 173.552 -1.171 RESID 542 (T): CA 61.818 61.818 63.253 -1.435 RESID 542 (T): CB 70.990 70.990 69.328 1.662 RESID 543 (V): N 124.771 124.771 126.935 -2.164 RESID 543 (V): HA 4.864 4.864 4.485 0.379 RESID 543 (V): C 173.132 173.132 174.232 -1.100 RESID 543 (V): CA 60.099 60.099 60.557 -0.458 RESID 543 (V): CB 36.433 36.433 33.965 2.468 RESID 543 (V): H 9.380 9.380 8.485 0.895 RESID 544 (L): N 128.789 128.789 128.622 0.167 RESID 544 (L): HA 5.320 5.320 4.889 0.431 RESID 544 (L): C 174.237 174.237 175.007 -0.770 RESID 544 (L): CA 53.193 53.193 53.807 -0.614 RESID 544 (L): CB 45.879 45.879 44.306 1.573 RESID 544 (L): H 8.948 8.948 8.553 0.395 RESID 545 (V): N 127.002 127.002 127.040 -0.038 RESID 545 (V): HA 4.854 4.854 4.808 0.046 RESID 545 (V): C 175.206 175.206 174.779 0.427 RESID 545 (V): CA 59.334 59.334 60.427 -1.093 RESID 545 (V): CB 34.495 34.495 34.670 -0.175 RESID 545 (V): H 9.564 9.564 8.946 0.618 RESID 546 (N): N 121.179 121.179 122.469 -1.290 RESID 546 (N): HA 2.897 2.897 3.785 -0.888 RESID 546 (N): C 176.885 176.885 175.698 1.187 RESID 546 (N): CA 50.409 50.409 50.972 -0.563 RESID 546 (N): CB 36.639 36.639 38.947 -2.308 RESID 546 (N): H 8.016 8.016 7.827 0.189 RESID 547 (A): N 119.834 119.834 122.252 -2.418 RESID 547 (A): HA 3.866 3.866 4.092 -0.226 RESID 547 (A): C 177.772 177.772 178.616 -0.844 RESID 547 (A): CA 54.504 54.504 54.435 0.069 RESID 547 (A): CB 18.200 18.200 17.983 0.217 RESID 547 (A): H 6.444 6.444 8.089 -1.645 RESID 548 (D): N 115.646 115.646 117.398 -1.752 RESID 548 (D): HA 4.644 4.644 4.303 0.341 RESID 548 (D): C 176.052 176.052 177.393 -1.341 RESID 548 (D): CA 54.067 54.067 55.490 -1.423 RESID 548 (D): CB 41.674 41.674 40.807 0.867 RESID 548 (D): H 7.181 7.181 8.014 -0.833 RESID 549 (G): N 107.167 107.167 107.922 -0.755 RESID 549 (G): C 173.841 173.841 173.666 0.175 RESID 549 (G): CA 45.455 45.455 44.609 0.846 RESID 549 (G): H 7.738 7.738 7.672 0.066 RESID 550 (E): N 121.196 121.196 121.124 0.072 RESID 550 (E): HA 4.112 4.112 4.259 -0.147 RESID 550 (E): C 175.588 175.588 175.879 -0.291 RESID 550 (E): CA 54.831 54.831 55.813 -0.982 RESID 550 (E): CB 29.937 29.937 30.180 -0.242 RESID 550 (E): H 7.587 7.587 7.709 -0.122 RESID 551 (E): N 123.886 123.886 124.805 -0.919 RESID 551 (E): HA 4.276 4.276 4.315 -0.039 RESID 551 (E): C 176.817 176.817 175.745 1.072 RESID 551 (E): CA 56.796 56.796 56.352 0.444 RESID 551 (E): CB 28.955 28.955 28.586 0.369 RESID 551 (E): H 8.697 8.697 8.766 -0.069 RESID 552 (V): N 120.055 120.055 123.278 -3.223 RESID 552 (V): HA 4.364 4.364 3.823 0.541 RESID 552 (V): C 175.998 175.998 175.473 0.525 RESID 552 (V): CA 61.655 61.655 64.041 -2.386 RESID 552 (V): CB 33.049 33.049 32.799 0.250 RESID 552 (V): H 8.845 8.845 8.136 0.709 RESID 553 (A): N 122.098 122.098 120.089 2.009 RESID 553 (A): HA 4.890 4.890 4.766 0.124 RESID 553 (A): C 175.261 175.261 175.020 0.241 RESID 553 (A): CA 52.757 52.757 50.776 1.981 RESID 553 (A): CB 22.267 22.267 22.020 0.247 RESID 553 (A): H 7.788 7.788 7.726 0.062 RESID 554 (M): N 118.217 118.217 120.746 -2.529 RESID 554 (M): HA 5.286 5.286 4.961 0.325 RESID 554 (M): C 174.428 174.428 174.428 0.000 RESID 554 (M): CA 55.104 55.104 55.805 -0.701 RESID 554 (M): CB 35.342 35.342 36.636 -1.294 RESID 554 (M): H 8.693 8.693 8.601 0.092 RESID 555 (R): N 122.132 122.132 126.823 -4.691 RESID 555 (R): HA 4.900 4.900 4.830 0.070 RESID 555 (R): CA 56.388 56.388 55.306 1.082 RESID 555 (R): CB 34.378 34.378 33.107 1.271 RESID 555 (R): H 8.919 8.919 8.951 -0.032 RESID 556 (T): HA 4.685 4.685 4.432 0.253 RESID 556 (T): C 172.436 172.436 173.676 -1.240 RESID 556 (T): CA 61.382 61.382 63.239 -1.857 RESID 556 (T): CB 70.444 70.444 69.268 1.176 RESID 557 (V): N 124.976 124.976 129.955 -4.979 RESID 557 (V): HA 4.146 4.146 4.141 0.005 RESID 557 (V): C 173.937 173.937 174.059 -0.122 RESID 557 (V): CA 61.109 61.109 61.157 -0.048 RESID 557 (V): CB 33.759 33.759 33.034 0.725 RESID 557 (V): H 8.127 8.127 8.569 -0.442 RESID 558 (K): N 125.384 125.384 127.582 -2.198 RESID 558 (K): HA 4.706 4.706 4.368 0.338 RESID 558 (K): C 175.534 175.534 176.178 -0.644 RESID 558 (K): CA 54.886 54.886 54.183 0.703 RESID 558 (K): CB 34.673 34.673 33.388 1.285 RESID 558 (K): H 8.289 8.289 8.643 -0.354 RESID 559 (K): N 124.005 124.005 126.394 -2.389 RESID 559 (K): HA 4.310 4.310 4.045 0.265 RESID 559 (K): C 176.571 176.571 175.636 0.935 RESID 559 (K): CA 56.742 56.742 57.277 -0.535 RESID 559 (K): CB 33.362 33.362 31.938 1.424 RESID 559 (K): H 8.461 8.461 7.985 0.476 RESID 560 (S): N 117.195 117.195 122.235 -5.040 RESID 560 (S): HA 4.384 4.384 4.596 -0.212 RESID 560 (S): C 174.565 174.565 173.332 1.233 RESID 560 (S): CA 58.434 58.434 57.194 1.240 RESID 560 (S): CB 63.812 63.812 65.154 -1.342 RESID 560 (S): H 8.465 8.465 8.018 0.447 RESID 561 (S): N 118.149 118.149 122.642 -4.493 RESID 561 (S): HA 4.412 4.412 4.348 0.064 RESID 561 (S): C 174.456 174.456 174.415 0.041 RESID 561 (S): CA 58.489 58.489 59.792 -1.303 RESID 561 (S): CB 63.811 63.811 63.207 0.604 RESID 561 (S): H 8.336 8.336 8.847 -0.511 RESID 562 (V): N 121.332 121.332 125.170 -3.838 RESID 562 (V): HA 4.035 4.035 4.149 -0.114 RESID 562 (V): C 176.066 176.066 174.701 1.365 RESID 562 (V): CA 62.446 62.446 62.171 0.275 RESID 562 (V): CB 32.394 32.394 32.968 -0.573 RESID 562 (V): H 7.982 7.982 8.267 -0.285 RESID 563 (M): N 124.022 124.022 119.501 4.521 RESID 563 (M): HA 4.385 4.385 4.526 -0.141 RESID 563 (M): C 176.039 176.039 175.979 0.060 RESID 563 (M): CA 55.350 55.350 55.776 -0.426 RESID 563 (M): CB 32.503 32.503 31.932 0.571 RESID 563 (M): H 8.295 8.295 7.730 0.565 RESID 564 (R): N 122.677 122.677 123.878 -1.201 RESID 564 (R): HA 4.262 4.262 4.539 -0.277 RESID 564 (R): C 176.298 176.298 175.729 0.569 RESID 564 (R): CA 56.087 56.087 54.826 1.261 RESID 564 (R): CB 30.702 30.702 31.567 -0.865 RESID 564 (R): H 8.295 8.295 8.479 -0.184 RESID 565 (E): N 121.945 121.945 122.005 -0.060 RESID 565 (E): HA 4.160 4.160 4.250 -0.090 RESID 565 (E): C 176.080 176.080 175.583 0.497 RESID 565 (E): CA 56.906 56.906 57.348 -0.442 RESID 565 (E): CB 29.774 29.774 28.778 0.996 RESID 565 (E): H 8.470 8.470 8.572 -0.102 RESID 566 (N): N 118.761 118.761 124.246 -5.485 RESID 566 (N): HA 4.617 4.617 4.724 -0.107 RESID 566 (N): C 175.315 175.315 174.713 0.602 RESID 566 (N): CA 53.193 53.193 53.832 -0.639 RESID 566 (N): CB 38.836 38.836 38.799 0.037 RESID 566 (N): H 8.341 8.341 8.257 0.084 RESID 567 (E): N 121.349 121.349 122.347 -0.998 RESID 567 (E): HA 4.152 4.152 4.243 -0.091 RESID 567 (E): C 176.243 176.243 176.665 -0.422 RESID 567 (E): CA 56.906 56.906 57.845 -0.939 RESID 567 (E): CB 29.992 29.992 30.127 -0.135 RESID 567 (E): H 8.349 8.349 8.427 -0.078 RESID 568 (N): N 118.761 118.761 118.077 0.684 RESID 568 (N): HA 4.712 4.712 4.767 -0.055 RESID 568 (N): C 174.551 174.551 174.402 0.149 RESID 568 (N): CA 53.193 53.193 53.056 0.137 RESID 568 (N): CB 39.327 39.327 39.590 -0.263 RESID 568 (N): H 8.397 8.397 7.854 0.543 N HA C CA CB H RESID 451 (S): -3.952 -0.014 -0.356 0.299 1.011 0.422 RESID 452 (G): -4.011 ----- -0.659 -0.255 ----- -0.398 RESID 453 (S): 0.743 0.038 -0.338 -0.985 0.547 0.078 RESID 454 (V): 3.444 0.626 -0.158 0.560 -2.287 0.038 RESID 455 (S): 0.813 -0.174 1.078 -1.358 -1.586 0.282 RESID 456 (I): -3.816 0.285 -0.383 -1.480 -0.231 -0.433 RESID 457 (E): 1.014 -0.203 -0.696 -1.625 -1.416 -0.263 RESID 458 (E): 0.551 -0.468 -0.220 1.897 -1.955 -0.492 RESID 459 (I): 2.118 -0.123 -0.488 0.125 -1.013 -0.143 RESID 460 (D): -1.267 -0.142 0.581 -0.000 0.290 -0.738 RESID 461 (L): 6.073 -0.127 0.016 0.337 -0.586 0.677 RESID 462 (E): -2.461 -0.073 0.156 -1.496 -1.301 -0.357 RESID 463 (G): 0.328 ----- -0.497 1.815 ----- -0.689 RESID 464 (K): -0.277 0.205 1.812 2.630 -0.093 1.453 RESID 465 (F): -2.711 0.659 1.525 1.351 0.093 -0.316 RESID 466 (V): 0.073 -0.339 -1.746 1.578 2.539 -0.876 RESID 467 (Q): -1.300 0.888 0.408 -0.822 5.585 -0.052 RESID 468 (L): -6.359 0.708 1.285 -1.444 -0.521 0.175 RESID 469 (K): -6.176 0.221 -1.208 0.461 2.425 -0.223 RESID 470 (N): -0.924 0.094 -0.301 -1.485 -1.867 -0.145 RESID 471 (N): -1.618 -0.208 -0.246 1.310 -0.510 0.118 RESID 472 (S): 0.328 0.217 -2.230 -0.092 1.394 0.168 RESID 473 (D): -2.273 -0.207 -0.358 -0.935 -0.360 -0.336 RESID 474 (K): 0.738 0.084 1.267 -0.629 1.665 0.963 RESID 475 (D): 3.816 -0.444 -1.211 -0.760 0.259 0.186 RESID 476 (Q): -6.039 0.138 -1.207 -1.999 2.233 -0.391 RESID 477 (S): -0.747 0.004 0.835 -0.132 -0.129 0.005 RESID 478 (L): 0.716 -1.824 -0.036 -2.826 -0.992 0.273 RESID 479 (G): 0.557 ----- 1.191 2.218 ----- -0.979 RESID 480 (N): -3.034 -0.334 -0.770 1.894 -1.495 -1.304 RESID 481 (W): 3.928 -0.399 -0.052 0.794 -2.706 1.137 RESID 482 (R): 0.579 0.734 0.819 -1.303 1.727 -0.122 RESID 483 (I): -6.412 0.058 -0.246 -0.529 1.909 0.383 RESID 484 (K): -3.231 0.223 -0.803 -1.179 0.823 1.109 RESID 485 (R): 3.319 0.704 0.026 -2.075 ----- 0.521 RESID 486 (Q): -1.212 0.023 -0.336 0.250 2.234 0.195 RESID 487 (V): 2.314 0.170 -2.117 -0.770 0.794 0.423 RESID 488 (L): 3.204 -0.027 -0.735 -1.101 0.103 -0.168 RESID 489 (E): 2.498 -0.202 -1.127 0.655 -1.711 0.355 RESID 490 (G): 0.177 ----- 0.305 0.127 ----- 0.402 RESID 491 (E): -0.272 -0.001 -0.060 -0.082 1.123 -0.233 RESID 492 (E): -1.726 -0.007 -0.312 0.557 2.842 0.011 RESID 493 (I): -0.330 0.073 0.322 0.112 0.764 0.589 RESID 494 (A): -5.709 0.602 -0.606 0.816 0.961 0.280 RESID 495 (Y): 0.773 -0.510 -0.441 0.483 1.866 0.178 RESID 496 (K): 1.389 0.533 -0.780 -1.512 1.775 -0.625 RESID 497 (F): 2.821 -0.296 2.512 1.513 0.581 0.572 RESID 498 (T): 4.354 -0.235 ----- 1.399 -1.271 0.373 RESID 499 (P): ----- -0.535 0.634 1.601 0.678 ----- RESID 500 (K): -0.509 0.220 -0.478 -1.954 -0.258 0.129 RESID 501 (Y): 0.006 -0.622 0.713 2.709 -0.475 -0.308 RESID 502 (I): 2.040 -0.506 -0.406 -0.255 -0.362 -0.450 RESID 503 (L): 1.429 -0.104 0.545 -0.542 -2.291 0.176 RESID 504 (R): 4.487 -0.468 -0.017 1.655 -0.476 0.346 RESID 505 (A): -0.389 -0.618 -0.319 0.607 -0.041 0.347 RESID 506 (G): 0.349 ----- -0.437 1.195 ----- -1.085 RESID 507 (Q): -3.494 0.078 -0.837 -1.500 0.550 0.383 RESID 508 (M): 3.580 0.310 1.956 -0.579 -0.038 -0.086 RESID 509 (V): -2.961 0.180 -2.404 -0.276 -0.872 -0.336 RESID 510 (T): -1.639 -0.187 -1.962 0.034 0.316 -0.577 RESID 511 (V): -1.356 0.113 1.055 -1.515 -0.041 -0.026 RESID 512 (W): 1.915 0.103 1.083 -0.848 -0.377 0.580 RESID 513 (A): 2.825 -0.659 -0.228 1.271 -1.618 0.460 RESID 514 (A): 0.744 -0.229 0.208 0.015 -0.377 0.058 RESID 515 (G): -1.794 ----- -0.690 0.239 ----- -0.076 RESID 516 (A): -2.836 -0.139 -0.692 0.814 1.551 0.149 RESID 517 (G): -2.527 ----- -1.051 0.618 ----- 0.070 RESID 518 (V): 1.494 -0.520 -0.402 -0.149 0.695 -0.304 RESID 519 (A): -2.157 -0.132 -0.098 -0.650 0.062 -0.189 RESID 520 (H): -1.839 -0.379 1.335 2.488 2.576 -0.498 RESID 521 (S): -2.895 -0.091 ----- -0.290 -1.349 0.013 RESID 522 (P): ----- -0.679 ----- -0.245 -0.517 ----- RESID 523 (P): ----- -0.065 -0.356 -0.327 2.385 ----- RESID 524 (S): 0.596 0.195 0.147 0.516 0.368 0.107 RESID 525 (T): 2.408 -0.172 -0.813 0.229 0.654 -0.393 RESID 526 (L): -2.226 0.022 0.428 -2.138 -0.702 0.599 RESID 527 (V): 3.243 0.242 1.270 0.077 -0.638 2.870 RESID 528 (W): 2.035 0.714 -1.157 -2.114 -0.504 0.576 RESID 529 (K): -0.976 -0.257 -0.124 1.175 -0.684 0.149 RESID 530 (G): -4.275 ----- -1.525 -0.246 ----- -0.277 RESID 531 (Q): -2.065 -0.006 ----- -1.414 0.629 -0.556 RESID 532 (S): -0.121 -0.500 -1.563 0.663 -0.535 0.282 RESID 533 (S): -5.247 -0.201 -0.337 -2.715 0.837 -0.595 RESID 534 (W): 5.090 0.022 0.521 2.541 -0.018 2.161 RESID 535 (G): 0.419 ----- -1.773 -0.774 ----- -0.088 RESID 536 (T): -1.091 -0.626 -2.208 -2.813 1.539 0.485 RESID 537 (G): -6.696 ----- -0.029 -0.174 ----- -0.525 RESID 538 (E): -0.337 -0.021 0.916 1.107 -0.026 -0.060 RESID 539 (S): -2.183 0.228 1.106 -0.412 -0.268 0.003 RESID 540 (F): 0.858 -0.245 2.982 0.174 -1.375 -0.274 RESID 542 (T): ----- 0.820 -1.171 -1.435 1.662 ----- RESID 543 (V): -2.164 0.379 -1.100 -0.458 2.468 0.895 RESID 544 (L): 0.167 0.431 -0.770 -0.614 1.573 0.395 RESID 545 (V): -0.038 0.046 0.427 -1.093 -0.175 0.618 RESID 546 (N): -1.290 -0.888 1.187 -0.563 -2.308 0.189 RESID 547 (A): -2.418 -0.226 -0.844 0.069 0.217 -1.645 RESID 548 (D): -1.752 0.341 -1.341 -1.423 0.867 -0.833 RESID 549 (G): -0.755 ----- 0.175 0.846 ----- 0.066 RESID 550 (E): 0.072 -0.147 -0.291 -0.982 -0.242 -0.122 RESID 551 (E): -0.919 -0.039 1.072 0.444 0.369 -0.069 RESID 552 (V): -3.223 0.541 0.525 -2.386 0.250 0.709 RESID 553 (A): 2.009 0.124 0.241 1.981 0.247 0.062 RESID 554 (M): -2.529 0.325 0.000 -0.701 -1.294 0.092 RESID 555 (R): -4.691 0.070 ----- 1.082 1.271 -0.032 RESID 556 (T): ----- 0.253 -1.240 -1.857 1.176 ----- RESID 557 (V): -4.979 0.005 -0.122 -0.048 0.725 -0.442 RESID 558 (K): -2.198 0.338 -0.644 0.703 1.285 -0.354 RESID 559 (K): -2.389 0.265 0.935 -0.535 1.424 0.476 RESID 560 (S): -5.040 -0.212 1.233 1.240 -1.342 0.447 RESID 561 (S): -4.493 0.064 0.041 -1.303 0.604 -0.511 RESID 562 (V): -3.838 -0.114 1.365 0.275 -0.573 -0.285 RESID 563 (M): 4.521 -0.141 0.060 -0.426 0.571 0.565 RESID 564 (R): -1.201 -0.277 0.569 1.261 -0.865 -0.184 RESID 565 (E): -0.060 -0.090 0.497 -0.442 0.996 -0.102 RESID 566 (N): -5.485 -0.107 0.602 -0.639 0.037 0.084 RESID 567 (E): -0.998 -0.091 -0.422 -0.939 -0.135 -0.078 RESID 568 (N): 0.684 -0.055 0.149 0.137 -0.263 0.543 DATA CS_STAT_INFO N RMS: 2.855 ppm Count: 113 Average Difference: 0.719 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 129 Average Difference: -0.006 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 113 Average Difference: 0.092 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 118 Average Difference: 0.111 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 106 Average Difference: -0.211 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 113 Average Difference: -0.052 +/- 0.596 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 126.352 -1.172 RESID 450 (A): HA 4.706 4.706 4.598 0.108 RESID 450 (A): C 177.226 177.226 176.849 0.377 RESID 450 (A): CA 52.757 52.757 52.303 0.454 RESID 450 (A): CB 20.411 20.411 20.169 0.242 RESID 450 (A): H 8.484 8.484 7.913 0.571 RESID 451 (S): N 115.714 115.714 121.727 -6.013 RESID 451 (S): HA 4.513 4.513 4.500 0.013 RESID 451 (S): C 174.742 174.742 175.711 -0.969 RESID 451 (S): CA 58.516 58.516 58.349 0.167 RESID 451 (S): CB 64.159 64.159 62.511 1.648 RESID 451 (S): H 8.487 8.487 8.773 -0.286 RESID 452 (G): N 111.509 111.509 113.383 -1.874 RESID 452 (G): C 174.401 174.401 174.835 -0.434 RESID 452 (G): CA 45.059 45.059 45.878 -0.819 RESID 452 (G): H 8.198 8.198 8.343 -0.145 RESID 453 (S): N 116.191 116.191 113.629 2.562 RESID 453 (S): HA 4.364 4.364 4.091 0.273 RESID 453 (S): C 173.432 173.432 173.212 0.220 RESID 453 (S): CA 59.744 59.744 59.080 0.664 RESID 453 (S): CB 64.335 64.335 63.079 1.256 RESID 453 (S): H 8.494 8.494 8.286 0.208 RESID 454 (V): N 121.656 121.656 118.681 2.975 RESID 454 (V): HA 5.035 5.035 4.736 0.299 RESID 454 (V): C 174.606 174.606 175.670 -1.064 RESID 454 (V): CA 61.055 61.055 61.319 -0.264 RESID 454 (V): CB 32.503 32.503 33.000 -0.497 RESID 454 (V): H 7.830 7.830 7.541 0.289 RESID 455 (S): N 119.323 119.323 122.339 -3.016 RESID 455 (S): HA 4.672 4.672 4.818 -0.146 RESID 455 (S): C 174.426 174.426 173.896 0.530 RESID 455 (S): CA 55.268 55.268 55.774 -0.506 RESID 455 (S): CB 65.162 65.162 66.155 -0.993 RESID 455 (S): H 9.065 9.065 8.713 0.352 RESID 456 (I): N 119.468 119.468 126.449 -6.981 RESID 456 (I): HA 4.180 4.180 4.184 -0.004 RESID 456 (I): C 175.506 175.506 175.792 -0.286 RESID 456 (I): CA 61.328 61.328 61.989 -0.661 RESID 456 (I): CB 37.962 37.962 37.515 0.447 RESID 456 (I): H 8.295 8.295 8.759 -0.464 RESID 457 (E): N 129.726 129.726 127.748 1.978 RESID 457 (E): HA 4.228 4.228 4.340 -0.112 RESID 457 (E): C 175.179 175.179 177.016 -1.837 RESID 457 (E): CA 55.432 55.432 57.585 -2.153 RESID 457 (E): CB 30.142 30.142 30.563 -0.421 RESID 457 (E): H 8.393 8.393 8.395 -0.002 RESID 458 (E): N 117.076 117.076 118.272 -1.196 RESID 458 (E): HA 4.168 4.168 4.582 -0.414 RESID 458 (E): C 174.701 174.701 174.836 -0.135 RESID 458 (E): CA 56.906 56.906 55.518 1.388 RESID 458 (E): CB 31.848 31.848 32.531 -0.683 RESID 458 (E): H 7.489 7.489 7.984 -0.495 RESID 459 (I): N 122.183 122.183 121.338 0.845 RESID 459 (I): HA 3.764 3.764 4.295 -0.531 RESID 459 (I): C 174.169 174.169 174.780 -0.611 RESID 459 (I): CA 59.526 59.526 59.379 0.147 RESID 459 (I): CB 40.309 40.309 41.997 -1.688 RESID 459 (I): H 8.126 8.126 8.341 -0.214 RESID 460 (D): N 123.205 123.205 123.318 -0.113 RESID 460 (D): HA 4.183 4.183 4.225 -0.042 RESID 460 (D): C 178.318 178.318 177.708 0.610 RESID 460 (D): CA 53.930 53.930 53.874 0.056 RESID 460 (D): CB 42.807 42.807 42.439 0.368 RESID 460 (D): H 6.704 6.704 7.764 -1.060 RESID 461 (L): N 128.551 128.551 119.852 8.699 RESID 461 (L): HA 4.064 4.064 4.085 -0.021 RESID 461 (L): C 177.513 177.513 177.869 -0.356 RESID 461 (L): CA 57.124 57.124 57.035 0.089 RESID 461 (L): CB 41.237 41.237 41.246 -0.009 RESID 461 (L): H 9.012 9.012 8.542 0.470 RESID 462 (E): N 115.101 115.101 118.053 -2.952 RESID 462 (E): HA 4.283 4.283 4.729 -0.446 RESID 462 (E): C 177.062 177.062 176.826 0.236 RESID 462 (E): CA 55.759 55.759 56.261 -0.502 RESID 462 (E): CB 29.569 29.569 32.245 -2.676 RESID 462 (E): H 7.588 7.588 8.523 -0.935 RESID 463 (G): N 106.299 106.299 106.811 -0.512 RESID 463 (G): C 174.824 174.824 174.782 0.042 RESID 463 (G): CA 46.806 46.806 44.957 1.849 RESID 463 (G): H 7.372 7.372 8.235 -0.863 RESID 464 (K): N 118.744 118.744 119.525 -0.781 RESID 464 (K): HA 4.562 4.562 4.410 0.152 RESID 464 (K): C 177.076 177.076 175.250 1.826 RESID 464 (K): CA 59.963 59.963 58.012 1.951 RESID 464 (K): CB 33.111 33.111 32.878 0.233 RESID 464 (K): H 9.547 9.547 7.970 1.577 RESID 465 (F): N 109.125 109.125 112.121 -2.996 RESID 465 (F): HA 5.514 5.514 5.629 -0.115 RESID 465 (F): C 174.183 174.183 172.965 1.218 RESID 465 (F): CA 56.632 56.632 55.738 0.894 RESID 465 (F): CB 40.599 40.599 41.245 -0.646 RESID 465 (F): H 6.740 6.740 7.191 -0.451 RESID 466 (V): N 119.579 119.579 120.265 -0.686 RESID 466 (V): HA 3.709 3.709 4.440 -0.731 RESID 466 (V): C 172.668 172.668 174.303 -1.635 RESID 466 (V): CA 62.692 62.692 61.221 1.470 RESID 466 (V): CB 36.215 36.215 35.082 1.133 RESID 466 (V): H 7.628 7.628 8.849 -1.221 RESID 467 (Q): N 126.831 126.831 128.351 -1.520 RESID 467 (Q): HA 5.449 5.449 4.644 0.805 RESID 467 (Q): C 174.797 174.797 174.723 0.074 RESID 467 (Q): CA 54.121 54.121 54.892 -0.771 RESID 467 (Q): CB 34.623 34.623 28.832 5.791 RESID 467 (Q): H 8.392 8.392 8.505 -0.113 RESID 468 (L): N 123.018 123.018 127.457 -4.439 RESID 468 (L): HA 5.422 5.422 5.083 0.339 RESID 468 (L): C 175.588 175.588 176.654 -1.066 RESID 468 (L): CA 52.702 52.702 54.050 -1.348 RESID 468 (L): CB 45.046 45.046 43.907 1.139 RESID 468 (L): H 9.103 9.103 8.861 0.242 RESID 469 (K): N 118.983 118.983 120.214 -1.231 RESID 469 (K): HA 4.852 4.852 4.749 0.103 RESID 469 (K): C 173.309 173.309 174.252 -0.943 RESID 469 (K): CA 54.994 54.994 54.739 0.256 RESID 469 (K): CB 38.246 38.246 36.394 1.852 RESID 469 (K): H 8.496 8.496 8.621 -0.125 RESID 470 (N): N 121.758 121.758 124.924 -3.166 RESID 470 (N): HA 4.788 4.788 5.010 -0.222 RESID 470 (N): C 174.496 174.496 175.297 -0.801 RESID 470 (N): CA 51.119 51.119 52.186 -1.067 RESID 470 (N): CB 37.559 37.559 38.598 -1.039 RESID 470 (N): H 8.283 8.283 8.465 -0.182 RESID 471 (N): N 122.422 122.422 122.587 -0.165 RESID 471 (N): HA 4.588 4.588 4.604 -0.016 RESID 471 (N): C 174.810 174.810 175.651 -0.841 RESID 471 (N): CA 53.985 53.985 54.545 -0.560 RESID 471 (N): CB 39.600 39.600 38.742 0.858 RESID 471 (N): H 8.681 8.681 8.348 0.333 RESID 472 (S): N 116.446 116.446 115.316 1.130 RESID 472 (S): HA 4.719 4.719 4.374 0.345 RESID 472 (S): C 172.804 172.804 174.650 -1.846 RESID 472 (S): CA 57.288 57.288 58.072 -0.784 RESID 472 (S): CB 66.241 66.241 64.488 1.753 RESID 472 (S): H 8.370 8.370 7.626 0.744 RESID 473 (D): N 117.706 117.706 126.169 -8.463 RESID 473 (D): HA 4.474 4.474 4.585 -0.111 RESID 473 (D): C 175.343 175.343 175.509 -0.166 RESID 473 (D): CA 53.521 53.521 55.076 -1.555 RESID 473 (D): CB 40.322 40.322 40.746 -0.424 RESID 473 (D): H 8.254 8.254 8.746 -0.492 RESID 474 (K): N 120.209 120.209 118.712 1.497 RESID 474 (K): HA 4.569 4.569 4.578 -0.009 RESID 474 (K): C 175.397 175.397 175.054 0.343 RESID 474 (K): CA 54.012 54.012 54.267 -0.255 RESID 474 (K): CB 35.383 35.383 34.453 0.930 RESID 474 (K): H 8.305 8.305 7.389 0.916 RESID 475 (D): N 124.993 124.993 120.169 4.824 RESID 475 (D): HA 3.975 3.975 4.438 -0.463 RESID 475 (D): C 174.810 174.810 176.239 -1.429 RESID 475 (D): CA 54.995 54.995 55.666 -0.671 RESID 475 (D): CB 40.364 40.364 41.316 -0.952 RESID 475 (D): H 8.722 8.722 8.505 0.217 RESID 476 (Q): N 120.549 120.549 120.764 -0.215 RESID 476 (Q): HA 4.436 4.436 4.504 -0.068 RESID 476 (Q): C 174.019 174.019 174.479 -0.460 RESID 476 (Q): CA 53.138 53.138 54.144 -1.006 RESID 476 (Q): CB 31.466 31.466 31.535 -0.069 RESID 476 (Q): H 7.878 7.878 8.504 -0.626 RESID 477 (S): N 121.537 121.537 121.354 0.183 RESID 477 (S): HA 4.229 4.229 4.256 -0.027 RESID 477 (S): C 174.565 174.565 174.228 0.337 RESID 477 (S): CA 58.706 58.706 58.563 0.143 RESID 477 (S): CB 62.965 62.965 62.725 0.240 RESID 477 (S): H 8.748 8.748 8.606 0.142 RESID 478 (L): N 127.751 127.751 125.687 2.064 RESID 478 (L): HA 2.631 2.631 4.317 -1.686 RESID 478 (L): C 176.789 176.789 177.389 -0.600 RESID 478 (L): CA 52.102 52.102 54.515 -2.413 RESID 478 (L): CB 42.343 42.343 43.370 -1.027 RESID 478 (L): H 7.856 7.856 7.399 0.457 RESID 479 (G): N 107.525 107.525 108.809 -1.284 RESID 479 (G): C 176.653 176.653 175.308 1.345 RESID 479 (G): CA 48.062 48.062 45.981 2.081 RESID 479 (G): H 7.728 7.728 8.722 -0.994 RESID 480 (N): N 117.059 117.059 120.351 -3.292 RESID 480 (N): HA 4.255 4.255 4.575 -0.320 RESID 480 (N): C 174.961 174.961 175.271 -0.310 RESID 480 (N): CA 56.360 56.360 54.250 2.110 RESID 480 (N): CB 37.416 37.416 38.923 -1.507 RESID 480 (N): H 7.552 7.552 8.796 -1.244 RESID 481 (W): N 122.166 122.166 118.400 3.766 RESID 481 (W): HA 4.477 4.477 4.831 -0.354 RESID 481 (W): C 175.575 175.575 175.911 -0.336 RESID 481 (W): CA 58.762 58.762 58.733 0.029 RESID 481 (W): CB 28.041 28.041 29.837 -1.796 RESID 481 (W): H 8.914 8.914 7.939 0.975 RESID 482 (R): N 116.480 116.480 118.334 -1.854 RESID 482 (R): HA 5.968 5.968 5.293 0.675 RESID 482 (R): C 175.807 175.807 175.260 0.547 RESID 482 (R): CA 54.121 54.121 54.858 -0.737 RESID 482 (R): CB 35.124 35.124 33.251 1.873 RESID 482 (R): H 9.147 9.147 8.940 0.207 RESID 483 (I): N 119.579 119.579 126.462 -6.883 RESID 483 (I): HA 4.985 4.985 4.897 0.088 RESID 483 (I): C 175.670 175.670 175.986 -0.316 RESID 483 (I): CA 60.400 60.400 60.891 -0.490 RESID 483 (I): CB 40.227 40.227 38.435 1.792 RESID 483 (I): H 9.000 9.000 8.825 0.175 RESID 484 (K): N 124.737 124.737 129.234 -4.497 RESID 484 (K): HA 5.463 5.463 4.723 0.740 RESID 484 (K): C 175.575 175.575 175.971 -0.396 RESID 484 (K): CA 54.613 54.613 56.647 -2.034 RESID 484 (K): CB 35.041 35.041 33.084 1.958 RESID 484 (K): H 9.678 9.678 8.639 1.039 RESID 485 (R): N 124.090 124.090 125.606 -1.516 RESID 485 (R): HA 5.525 5.525 4.921 0.604 RESID 485 (R): C 174.155 174.155 174.728 -0.573 RESID 485 (R): CA 53.903 53.903 54.002 -0.099 RESID 485 (R): H 9.314 9.314 8.692 0.622 RESID 486 (Q): N 126.576 126.576 125.529 1.047 RESID 486 (Q): HA 4.842 4.842 4.923 -0.081 RESID 486 (Q): C 174.991 174.991 173.932 1.059 RESID 486 (Q): CA 54.831 54.831 54.425 0.406 RESID 486 (Q): CB 31.465 31.465 31.727 -0.262 RESID 486 (Q): H 8.831 8.831 8.231 0.600 RESID 487 (V): N 126.712 126.712 125.272 1.440 RESID 487 (V): HA 4.266 4.266 4.332 -0.066 RESID 487 (V): C 175.916 175.916 177.267 -1.351 RESID 487 (V): CA 61.820 61.820 61.079 0.741 RESID 487 (V): CB 32.803 32.803 33.497 -0.694 RESID 487 (V): H 8.786 8.786 8.563 0.223 RESID 488 (L): N 127.274 127.274 124.628 2.646 RESID 488 (L): HA 4.085 4.085 4.276 -0.191 RESID 488 (L): C 177.158 177.158 178.396 -1.238 RESID 488 (L): CA 56.906 56.906 57.533 -0.628 RESID 488 (L): CB 41.374 41.374 41.660 -0.286 RESID 488 (L): H 8.316 8.316 8.405 -0.089 RESID 489 (E): N 119.647 119.647 118.603 1.044 RESID 489 (E): HA 4.112 4.112 4.176 -0.064 RESID 489 (E): C 176.230 176.230 177.261 -1.031 RESID 489 (E): CA 57.015 57.015 57.339 -0.324 RESID 489 (E): CB 28.149 28.149 29.616 -1.467 RESID 489 (E): H 8.636 8.636 8.437 0.199 RESID 490 (G): N 108.819 108.819 106.372 2.447 RESID 490 (G): C 173.568 173.568 173.784 -0.216 RESID 490 (G): CA 44.773 44.773 44.773 0.000 RESID 490 (G): H 8.160 8.160 7.739 0.421 RESID 491 (E): N 121.009 121.009 123.335 -2.326 RESID 491 (E): HA 4.323 4.323 4.176 0.147 RESID 491 (E): C 175.725 175.725 175.547 0.178 RESID 491 (E): CA 56.196 56.196 56.543 -0.347 RESID 491 (E): CB 30.865 30.865 28.865 2.000 RESID 491 (E): H 8.320 8.320 8.404 -0.084 RESID 492 (E): N 123.426 123.426 124.208 -0.782 RESID 492 (E): HA 5.054 5.054 5.458 -0.404 RESID 492 (E): C 175.930 175.930 175.896 0.034 RESID 492 (E): CA 55.650 55.650 54.833 0.817 RESID 492 (E): CB 32.312 32.312 31.196 1.116 RESID 492 (E): H 8.594 8.594 8.436 0.158 RESID 493 (I): N 119.732 119.732 118.366 1.366 RESID 493 (I): HA 4.788 4.788 4.895 -0.107 RESID 493 (I): C 174.647 174.647 174.145 0.502 RESID 493 (I): CA 60.181 60.181 59.298 0.883 RESID 493 (I): CB 41.183 41.183 41.949 -0.766 RESID 493 (I): H 8.523 8.523 8.517 0.006 RESID 494 (A): N 122.166 122.166 122.770 -0.604 RESID 494 (A): HA 5.521 5.521 5.186 0.335 RESID 494 (A): C 174.606 174.606 176.088 -1.482 RESID 494 (A): CA 51.528 51.528 51.701 -0.173 RESID 494 (A): CB 22.239 22.239 20.928 1.311 RESID 494 (A): H 8.741 8.741 8.510 0.231 RESID 495 (Y): N 126.729 126.729 126.787 -0.058 RESID 495 (Y): HA 3.094 3.094 3.728 -0.634 RESID 495 (Y): C 173.036 173.036 174.023 -0.987 RESID 495 (Y): CA 56.905 56.905 56.574 0.331 RESID 495 (Y): CB 40.269 40.269 38.585 1.684 RESID 495 (Y): H 8.462 8.462 8.681 -0.219 RESID 496 (K): N 128.108 128.108 125.909 2.199 RESID 496 (K): HA 4.822 4.822 4.698 0.124 RESID 496 (K): C 174.906 174.906 174.911 -0.005 RESID 496 (K): CA 53.739 53.739 55.024 -1.285 RESID 496 (K): CB 34.782 34.782 33.289 1.493 RESID 496 (K): H 7.010 7.010 7.505 -0.495 RESID 497 (F): N 125.299 125.299 121.501 3.798 RESID 497 (F): HA 3.932 3.932 4.250 -0.318 RESID 497 (F): C 177.990 177.990 175.329 2.661 RESID 497 (F): CA 59.007 59.007 57.321 1.686 RESID 497 (F): CB 40.981 40.981 40.796 0.185 RESID 497 (F): H 8.509 8.509 8.307 0.202 RESID 498 (T): N 116.191 116.191 111.439 4.752 RESID 498 (T): HA 4.417 4.417 4.636 -0.219 RESID 498 (T): CA 60.855 60.855 59.210 1.645 RESID 498 (T): CB 68.019 68.019 69.427 -1.408 RESID 498 (T): H 8.688 8.688 8.382 0.306 RESID 499 (P): HA 3.948 3.948 4.929 -0.981 RESID 499 (P): C 177.444 177.444 176.501 0.943 RESID 499 (P): CA 66.077 66.077 63.551 2.526 RESID 499 (P): CB 32.776 32.776 31.972 0.804 RESID 500 (K): N 113.552 113.552 116.171 -2.619 RESID 500 (K): HA 4.385 4.385 4.276 0.109 RESID 500 (K): C 176.325 176.325 175.759 0.566 RESID 500 (K): CA 54.995 54.995 56.072 -1.077 RESID 500 (K): CB 31.793 31.793 32.621 -0.828 RESID 500 (K): H 8.016 8.016 8.072 -0.056 RESID 501 (Y): N 121.860 121.860 122.600 -0.740 RESID 501 (Y): HA 3.730 3.730 4.446 -0.716 RESID 501 (Y): C 174.838 174.838 173.725 1.113 RESID 501 (Y): CA 62.310 62.310 58.373 3.937 RESID 501 (Y): CB 38.781 38.781 39.043 -0.262 RESID 501 (Y): H 7.460 7.460 7.648 -0.188 RESID 502 (I): N 129.487 129.487 127.671 1.816 RESID 502 (I): HA 3.928 3.928 4.144 -0.216 RESID 502 (I): C 172.968 172.968 173.829 -0.861 RESID 502 (I): CA 59.308 59.308 59.686 -0.378 RESID 502 (I): CB 40.910 40.910 39.821 1.089 RESID 502 (I): H 7.168 7.168 8.278 -1.110 RESID 503 (L): N 128.278 128.278 127.852 0.426 RESID 503 (L): HA 4.493 4.493 4.235 0.258 RESID 503 (L): C 175.834 175.834 175.346 0.488 RESID 503 (L): CA 51.965 51.965 54.326 -2.361 RESID 503 (L): CB 42.548 42.548 43.403 -0.855 RESID 503 (L): H 8.483 8.483 8.087 0.396 RESID 504 (R): N 129.589 129.589 124.283 5.306 RESID 504 (R): HA 3.743 3.743 4.745 -1.002 RESID 504 (R): C 175.233 175.233 176.148 -0.915 RESID 504 (R): CA 56.851 56.851 54.481 2.370 RESID 504 (R): CB 30.292 30.292 31.303 -1.011 RESID 504 (R): H 8.673 8.673 8.304 0.369 RESID 505 (A): N 123.205 123.205 123.091 0.114 RESID 505 (A): HA 3.522 3.522 4.144 -0.622 RESID 505 (A): C 178.441 178.441 178.265 0.176 RESID 505 (A): CA 53.794 53.794 53.159 0.635 RESID 505 (A): CB 18.910 18.910 18.575 0.335 RESID 505 (A): H 8.564 8.564 8.434 0.130 RESID 506 (G): N 112.241 112.241 114.150 -1.909 RESID 506 (G): C 174.278 174.278 174.727 -0.449 RESID 506 (G): CA 46.725 46.725 45.885 0.840 RESID 506 (G): H 7.381 7.381 8.562 -1.181 RESID 507 (Q): N 117.382 117.382 119.037 -1.655 RESID 507 (Q): HA 4.364 4.364 4.680 -0.316 RESID 507 (Q): C 173.937 173.937 174.652 -0.715 RESID 507 (Q): CA 54.558 54.558 54.220 0.338 RESID 507 (Q): CB 30.073 30.073 30.959 -0.885 RESID 507 (Q): H 7.996 7.996 7.563 0.433 RESID 508 (M): N 116.957 116.957 114.996 1.961 RESID 508 (M): HA 5.388 5.388 4.786 0.602 RESID 508 (M): C 175.807 175.807 173.542 2.265 RESID 508 (M): CA 54.067 54.067 54.975 -0.908 RESID 508 (M): CB 37.198 37.198 36.449 0.750 RESID 508 (M): H 8.092 8.092 8.215 -0.123 RESID 509 (V): N 119.340 119.340 120.654 -1.314 RESID 509 (V): HA 4.956 4.956 4.861 0.095 RESID 509 (V): C 172.217 172.217 174.334 -2.117 RESID 509 (V): CA 59.471 59.471 60.913 -1.442 RESID 509 (V): CB 33.676 33.676 35.561 -1.885 RESID 509 (V): H 8.534 8.534 8.439 0.095 RESID 510 (T): N 124.533 124.533 126.494 -1.961 RESID 510 (T): HA 4.586 4.586 4.905 -0.320 RESID 510 (T): C 172.215 172.215 173.982 -1.767 RESID 510 (T): CA 62.119 62.119 61.980 0.139 RESID 510 (T): CB 69.407 69.407 69.210 0.197 RESID 510 (T): H 8.301 8.301 8.821 -0.520 RESID 511 (V): N 127.002 127.002 128.600 -1.598 RESID 511 (V): HA 4.596 4.596 4.741 -0.145 RESID 511 (V): C 176.667 176.667 175.603 1.064 RESID 511 (V): CA 61.382 61.382 62.809 -1.427 RESID 511 (V): CB 30.945 30.945 31.485 -0.540 RESID 511 (V): H 8.796 8.796 8.728 0.068 RESID 512 (W): N 131.479 131.479 129.405 2.074 RESID 512 (W): HA 5.338 5.338 5.458 -0.120 RESID 512 (W): C 176.885 176.885 175.448 1.437 RESID 512 (W): CA 56.442 56.442 56.565 -0.123 RESID 512 (W): CB 30.701 30.701 31.867 -1.166 RESID 512 (W): H 9.924 9.924 8.681 1.243 RESID 513 (A): N 123.954 123.954 120.205 3.749 RESID 513 (A): HA 4.308 4.308 4.676 -0.368 RESID 513 (A): C 178.140 178.140 176.702 1.438 RESID 513 (A): CA 52.211 52.211 50.032 2.179 RESID 513 (A): CB 18.745 18.745 21.427 -2.682 RESID 513 (A): H 9.048 9.048 8.523 0.525 RESID 514 (A): N 125.146 125.146 123.050 2.096 RESID 514 (A): HA 3.951 3.951 4.196 -0.245 RESID 514 (A): C 179.519 179.519 179.511 0.008 RESID 514 (A): CA 54.804 54.804 54.536 0.268 RESID 514 (A): CB 18.582 18.582 19.240 -0.658 RESID 514 (A): H 8.341 8.341 8.065 0.276 RESID 515 (G): N 103.388 103.388 105.707 -2.319 RESID 515 (G): C 174.674 174.674 174.802 -0.128 RESID 515 (G): CA 45.878 45.878 45.489 0.389 RESID 515 (G): H 7.996 7.996 7.963 0.033 RESID 516 (A): N 120.140 120.140 123.240 -3.100 RESID 516 (A): HA 4.344 4.344 4.481 -0.137 RESID 516 (A): C 177.690 177.690 177.861 -0.171 RESID 516 (A): CA 53.139 53.139 51.947 1.192 RESID 516 (A): CB 20.547 20.547 19.327 1.220 RESID 516 (A): H 7.474 7.474 7.503 -0.029 RESID 517 (G): N 105.720 105.720 107.219 -1.499 RESID 517 (G): C 173.650 173.650 174.166 -0.516 RESID 517 (G): CA 46.014 46.014 45.413 0.601 RESID 517 (G): H 7.779 7.779 7.829 -0.050 RESID 518 (V): N 121.537 121.537 119.723 1.814 RESID 518 (V): HA 3.585 3.585 4.160 -0.575 RESID 518 (V): C 174.851 174.851 174.723 0.128 RESID 518 (V): CA 61.274 61.274 60.893 0.381 RESID 518 (V): CB 33.376 33.376 33.542 -0.166 RESID 518 (V): H 7.499 7.499 7.568 -0.069 RESID 519 (A): N 128.295 128.295 129.557 -1.262 RESID 519 (A): HA 4.192 4.192 4.470 -0.278 RESID 519 (A): C 176.680 176.680 176.315 0.365 RESID 519 (A): CA 51.283 51.283 51.057 0.226 RESID 519 (A): CB 19.292 19.292 19.727 -0.435 RESID 519 (A): H 7.960 7.960 8.011 -0.051 RESID 520 (H): N 122.643 122.643 122.486 0.157 RESID 520 (H): HA 4.033 4.033 4.305 -0.272 RESID 520 (H): C 175.793 175.793 174.592 1.201 RESID 520 (H): CA 58.653 58.653 56.464 2.189 RESID 520 (H): CB 32.285 32.285 29.702 2.583 RESID 520 (H): H 8.394 8.394 8.768 -0.374 RESID 521 (S): N 121.247 121.247 123.404 -2.157 RESID 521 (S): HA 4.629 4.629 4.682 -0.053 RESID 521 (S): CA 55.843 55.843 55.922 -0.079 RESID 521 (S): CB 62.367 62.367 63.521 -1.154 RESID 521 (S): H 8.569 8.569 8.400 0.169 RESID 522 (P): HA 4.002 4.002 4.823 -0.821 RESID 522 (P): CA 62.244 62.244 62.038 0.206 RESID 522 (P): CB 30.931 30.931 31.318 -0.387 RESID 523 (P): HA 4.672 4.672 4.839 -0.167 RESID 523 (P): C 177.786 177.786 177.322 0.464 RESID 523 (P): CA 64.003 64.003 63.395 0.608 RESID 523 (P): CB 34.905 34.905 32.428 2.477 RESID 524 (S): N 117.212 117.212 118.104 -0.892 RESID 524 (S): HA 4.678 4.678 4.652 0.026 RESID 524 (S): C 174.851 174.851 174.728 0.123 RESID 524 (S): CA 61.874 61.874 60.257 1.617 RESID 524 (S): CB 64.057 64.057 63.961 0.096 RESID 524 (S): H 8.463 8.463 7.765 0.698 RESID 525 (T): N 121.588 121.588 120.693 0.895 RESID 525 (T): HA 4.859 4.859 4.854 0.005 RESID 525 (T): C 172.094 172.094 173.233 -1.139 RESID 525 (T): CA 62.309 62.309 63.018 -0.709 RESID 525 (T): CB 70.281 70.281 68.594 1.687 RESID 525 (T): H 7.631 7.631 8.007 -0.376 RESID 526 (L): N 127.274 127.274 130.215 -2.941 RESID 526 (L): HA 5.131 5.131 4.867 0.264 RESID 526 (L): C 175.916 175.916 176.049 -0.133 RESID 526 (L): CA 52.075 52.075 54.038 -1.963 RESID 526 (L): CB 43.790 43.790 42.706 1.084 RESID 526 (L): H 8.977 8.977 8.241 0.736 RESID 527 (V): N 124.056 124.056 124.228 -0.172 RESID 527 (V): HA 4.869 4.869 4.268 0.601 RESID 527 (V): C 176.230 176.230 175.205 1.025 RESID 527 (V): CA 61.519 61.519 61.669 -0.150 RESID 527 (V): CB 33.704 33.704 32.573 1.131 RESID 527 (V): H 10.724 10.724 8.481 2.243 RESID 528 (W): N 132.586 132.586 131.883 0.703 RESID 528 (W): HA 4.965 4.965 4.305 0.660 RESID 528 (W): C 173.391 173.391 174.298 -0.907 RESID 528 (W): CA 53.303 53.303 55.010 -1.707 RESID 528 (W): CB 28.245 28.245 27.692 0.553 RESID 528 (W): H 9.400 9.400 8.564 0.836 RESID 529 (K): N 126.644 126.644 127.624 -0.980 RESID 529 (K): HA 3.839 3.839 4.144 -0.305 RESID 529 (K): C 177.581 177.581 177.036 0.545 RESID 529 (K): CA 58.543 58.543 57.038 1.505 RESID 529 (K): CB 32.176 32.176 32.307 -0.131 RESID 529 (K): H 8.153 8.153 7.904 0.249 RESID 530 (G): N 110.385 110.385 113.896 -3.511 RESID 530 (G): C 172.367 172.367 173.585 -1.218 RESID 530 (G): CA 45.278 45.278 44.715 0.563 RESID 530 (G): H 8.363 8.363 8.532 -0.169 RESID 531 (Q): N 121.162 121.162 122.400 -1.238 RESID 531 (Q): HA 3.972 3.972 4.325 -0.353 RESID 531 (Q): CA 52.620 52.620 54.388 -1.768 RESID 531 (Q): CB 27.595 27.595 28.302 -0.707 RESID 531 (Q): H 6.815 6.815 7.359 -0.544 RESID 532 (S): N 122.728 122.728 122.561 0.167 RESID 532 (S): HA 3.866 3.866 4.439 -0.573 RESID 532 (S): C 174.537 174.537 176.350 -1.813 RESID 532 (S): CA 61.983 61.983 60.484 1.499 RESID 532 (S): CB 62.802 62.802 63.389 -0.587 RESID 532 (S): H 8.662 8.662 8.936 -0.274 RESID 533 (S): N 110.811 110.811 117.378 -6.567 RESID 533 (S): HA 4.240 4.240 4.203 0.037 RESID 533 (S): C 174.087 174.087 174.611 -0.524 RESID 533 (S): CA 56.633 56.633 59.679 -3.046 RESID 533 (S): CB 64.658 64.658 63.475 1.183 RESID 533 (S): H 7.134 7.134 8.051 -0.917 RESID 534 (W): N 126.133 126.133 122.902 3.231 RESID 534 (W): HA 4.098 4.098 4.220 -0.122 RESID 534 (W): C 176.066 176.066 175.913 0.153 RESID 534 (W): CA 60.127 60.127 57.220 2.907 RESID 534 (W): CB 28.764 28.764 28.800 -0.036 RESID 534 (W): H 9.764 9.764 7.986 1.778 RESID 535 (G): N 105.907 105.907 108.202 -2.295 RESID 535 (G): C 172.217 172.217 174.346 -2.129 RESID 535 (G): CA 44.240 44.240 45.058 -0.818 RESID 535 (G): H 8.095 8.095 7.679 0.416 RESID 536 (T): N 111.253 111.253 113.841 -2.588 RESID 536 (T): HA 3.859 3.859 4.052 -0.193 RESID 536 (T): C 172.872 172.872 173.910 -1.038 RESID 536 (T): CA 59.635 59.635 61.774 -2.139 RESID 536 (T): CB 70.526 70.526 69.224 1.302 RESID 536 (T): H 7.913 7.913 7.727 0.186 RESID 537 (G): N 107.712 107.712 110.273 -2.561 RESID 537 (G): C 172.709 172.709 173.739 -1.030 RESID 537 (G): CA 45.166 45.166 45.122 0.044 RESID 537 (G): H 7.533 7.533 7.425 0.108 RESID 538 (E): N 118.864 118.864 119.059 -0.195 RESID 538 (E): HA 4.136 4.136 4.251 -0.115 RESID 538 (E): C 176.353 176.353 175.436 0.917 RESID 538 (E): CA 58.352 58.352 57.653 0.699 RESID 538 (E): CB 30.156 30.156 30.494 -0.338 RESID 538 (E): H 8.558 8.558 8.718 -0.160 RESID 539 (S): N 110.419 110.419 113.737 -3.318 RESID 539 (S): HA 4.963 4.963 5.288 -0.325 RESID 539 (S): C 173.787 173.787 172.786 1.001 RESID 539 (S): CA 57.125 57.125 57.346 -0.221 RESID 539 (S): CB 64.439 64.439 64.921 -0.482 RESID 539 (S): H 7.620 7.620 7.823 -0.203 RESID 540 (F): N 118.778 118.778 119.357 -0.579 RESID 540 (F): HA 5.081 5.081 5.225 -0.144 RESID 540 (F): C 176.052 176.052 172.959 3.093 RESID 540 (F): CA 56.789 56.789 56.294 0.495 RESID 540 (F): CB 40.760 40.760 42.218 -1.458 RESID 540 (F): H 8.318 8.318 8.833 -0.515 RESID 542 (T): HA 5.468 5.468 5.325 0.143 RESID 542 (T): C 172.381 172.381 173.651 -1.270 RESID 542 (T): CA 61.818 61.818 62.331 -0.513 RESID 542 (T): CB 70.990 70.990 69.373 1.617 RESID 543 (V): N 124.771 124.771 127.795 -3.024 RESID 543 (V): HA 4.864 4.864 4.441 0.423 RESID 543 (V): C 173.132 173.132 173.798 -0.666 RESID 543 (V): CA 60.099 60.099 60.799 -0.700 RESID 543 (V): CB 36.433 36.433 34.775 1.659 RESID 543 (V): H 9.380 9.380 9.053 0.327 RESID 544 (L): N 128.789 128.789 129.082 -0.293 RESID 544 (L): HA 5.320 5.320 4.904 0.416 RESID 544 (L): C 174.237 174.237 174.787 -0.550 RESID 544 (L): CA 53.193 53.193 53.601 -0.408 RESID 544 (L): CB 45.879 45.879 44.078 1.801 RESID 544 (L): H 8.948 8.948 8.555 0.393 RESID 545 (V): N 127.002 127.002 127.138 -0.136 RESID 545 (V): HA 4.854 4.854 4.598 0.256 RESID 545 (V): C 175.206 175.206 174.891 0.315 RESID 545 (V): CA 59.334 59.334 60.390 -1.056 RESID 545 (V): CB 34.495 34.495 34.418 0.077 RESID 545 (V): H 9.564 9.564 8.691 0.873 RESID 546 (N): N 121.179 121.179 122.373 -1.194 RESID 546 (N): HA 2.897 2.897 3.549 -0.652 RESID 546 (N): C 176.885 176.885 175.023 1.862 RESID 546 (N): CA 50.409 50.409 50.906 -0.497 RESID 546 (N): CB 36.639 36.639 40.223 -3.584 RESID 546 (N): H 8.016 8.016 7.803 0.213 RESID 547 (A): N 119.834 119.834 121.201 -1.367 RESID 547 (A): HA 3.866 3.866 4.027 -0.161 RESID 547 (A): C 177.772 177.772 178.526 -0.754 RESID 547 (A): CA 54.504 54.504 54.497 0.007 RESID 547 (A): CB 18.200 18.200 18.647 -0.447 RESID 547 (A): H 6.444 6.444 8.213 -1.769 RESID 548 (D): N 115.646 115.646 117.486 -1.840 RESID 548 (D): HA 4.644 4.644 4.393 0.251 RESID 548 (D): C 176.052 176.052 177.251 -1.199 RESID 548 (D): CA 54.067 54.067 55.654 -1.587 RESID 548 (D): CB 41.674 41.674 41.236 0.438 RESID 548 (D): H 7.181 7.181 8.100 -0.919 RESID 549 (G): N 107.167 107.167 106.379 0.788 RESID 549 (G): C 173.841 173.841 174.428 -0.587 RESID 549 (G): CA 45.455 45.455 44.606 0.849 RESID 549 (G): H 7.738 7.738 7.401 0.337 RESID 550 (E): N 121.196 121.196 121.064 0.132 RESID 550 (E): HA 4.112 4.112 4.231 -0.119 RESID 550 (E): C 175.588 175.588 175.735 -0.147 RESID 550 (E): CA 54.831 54.831 55.948 -1.117 RESID 550 (E): CB 29.937 29.937 30.230 -0.293 RESID 550 (E): H 7.587 7.587 7.740 -0.153 RESID 551 (E): N 123.886 123.886 124.292 -0.406 RESID 551 (E): HA 4.276 4.276 4.285 -0.009 RESID 551 (E): C 176.817 176.817 176.511 0.306 RESID 551 (E): CA 56.796 56.796 56.425 0.372 RESID 551 (E): CB 28.955 28.955 29.202 -0.247 RESID 551 (E): H 8.697 8.697 8.676 0.021 RESID 552 (V): N 120.055 120.055 119.534 0.521 RESID 552 (V): HA 4.364 4.364 4.061 0.303 RESID 552 (V): C 175.998 175.998 175.374 0.624 RESID 552 (V): CA 61.655 61.655 62.607 -0.952 RESID 552 (V): CB 33.049 33.049 32.426 0.623 RESID 552 (V): H 8.845 8.845 8.121 0.724 RESID 553 (A): N 122.098 122.098 121.329 0.769 RESID 553 (A): HA 4.890 4.890 4.716 0.174 RESID 553 (A): C 175.261 175.261 175.302 -0.041 RESID 553 (A): CA 52.757 52.757 51.526 1.231 RESID 553 (A): CB 22.267 22.267 22.047 0.220 RESID 553 (A): H 7.788 7.788 7.710 0.078 RESID 554 (M): N 118.217 118.217 119.646 -1.429 RESID 554 (M): HA 5.286 5.286 5.218 0.068 RESID 554 (M): C 174.428 174.428 174.259 0.169 RESID 554 (M): CA 55.104 55.104 55.743 -0.639 RESID 554 (M): CB 35.342 35.342 37.028 -1.685 RESID 554 (M): H 8.693 8.693 8.604 0.089 RESID 555 (R): N 122.132 122.132 124.346 -2.214 RESID 555 (R): HA 4.900 4.900 4.694 0.206 RESID 555 (R): CA 56.388 56.388 55.902 0.486 RESID 555 (R): CB 34.378 34.378 33.346 1.032 RESID 555 (R): H 8.919 8.919 8.919 -0.000 RESID 556 (T): HA 4.685 4.685 4.375 0.310 RESID 556 (T): C 172.436 172.436 172.995 -0.559 RESID 556 (T): CA 61.382 61.382 62.982 -1.600 RESID 556 (T): CB 70.444 70.444 68.816 1.628 RESID 557 (V): N 124.976 124.976 126.397 -1.421 RESID 557 (V): HA 4.146 4.146 4.343 -0.197 RESID 557 (V): C 173.937 173.937 172.935 1.002 RESID 557 (V): CA 61.109 61.109 59.744 1.365 RESID 557 (V): CB 33.759 33.759 33.347 0.412 RESID 557 (V): H 8.127 8.127 8.366 -0.239 RESID 558 (K): N 125.384 125.384 126.522 -1.138 RESID 558 (K): HA 4.706 4.706 4.914 -0.208 RESID 558 (K): C 175.534 175.534 175.116 0.418 RESID 558 (K): CA 54.886 54.886 53.177 1.709 RESID 558 (K): CB 34.673 34.673 35.196 -0.523 RESID 558 (K): H 8.289 8.289 8.197 0.092 RESID 559 (K): N 124.005 124.005 123.097 0.908 RESID 559 (K): HA 4.310 4.310 4.333 -0.023 RESID 559 (K): C 176.571 176.571 175.943 0.628 RESID 559 (K): CA 56.742 56.742 56.704 0.038 RESID 559 (K): CB 33.362 33.362 32.118 1.244 RESID 559 (K): H 8.461 8.461 8.422 0.039 RESID 560 (S): N 117.195 117.195 121.005 -3.810 RESID 560 (S): HA 4.384 4.384 4.560 -0.176 RESID 560 (S): C 174.565 174.565 173.698 0.867 RESID 560 (S): CA 58.434 58.434 58.524 -0.090 RESID 560 (S): CB 63.812 63.812 64.049 -0.236 RESID 560 (S): H 8.465 8.465 8.614 -0.149 RESID 561 (S): N 118.149 118.149 118.577 -0.428 RESID 561 (S): HA 4.412 4.412 4.697 -0.285 RESID 561 (S): C 174.456 174.456 174.127 0.329 RESID 561 (S): CA 58.489 58.489 57.583 0.906 RESID 561 (S): CB 63.811 63.811 64.428 -0.617 RESID 561 (S): H 8.336 8.336 7.930 0.406 RESID 562 (V): N 121.332 121.332 121.477 -0.145 RESID 562 (V): HA 4.035 4.035 4.162 -0.127 RESID 562 (V): C 176.066 176.066 175.957 0.109 RESID 562 (V): CA 62.446 62.446 62.297 0.149 RESID 562 (V): CB 32.394 32.394 31.863 0.531 RESID 562 (V): H 7.982 7.982 8.572 -0.590 RESID 563 (M): N 124.022 124.022 118.633 5.389 RESID 563 (M): HA 4.385 4.385 4.476 -0.091 RESID 563 (M): C 176.039 176.039 175.676 0.363 RESID 563 (M): CA 55.350 55.350 56.121 -0.771 RESID 563 (M): CB 32.503 32.503 33.002 -0.499 RESID 563 (M): H 8.295 8.295 7.626 0.669 RESID 564 (R): N 122.677 122.677 121.890 0.787 RESID 564 (R): HA 4.262 4.262 4.490 -0.228 RESID 564 (R): C 176.298 176.298 176.365 -0.067 RESID 564 (R): CA 56.087 56.087 55.137 0.950 RESID 564 (R): CB 30.702 30.702 30.651 0.051 RESID 564 (R): H 8.295 8.295 8.273 0.022 RESID 565 (E): N 121.945 121.945 120.276 1.669 RESID 565 (E): HA 4.160 4.160 4.016 0.144 RESID 565 (E): C 176.080 176.080 174.995 1.085 RESID 565 (E): CA 56.906 56.906 56.788 0.118 RESID 565 (E): CB 29.774 29.774 28.577 1.197 RESID 565 (E): H 8.470 8.470 8.731 -0.261 RESID 566 (N): N 118.761 118.761 118.572 0.189 RESID 566 (N): HA 4.617 4.617 4.834 -0.217 RESID 566 (N): C 175.315 175.315 174.963 0.352 RESID 566 (N): CA 53.193 53.193 53.157 0.036 RESID 566 (N): CB 38.836 38.836 39.499 -0.663 RESID 566 (N): H 8.341 8.341 8.202 0.139 RESID 567 (E): N 121.349 121.349 122.215 -0.866 RESID 567 (E): HA 4.152 4.152 4.514 -0.362 RESID 567 (E): C 176.243 176.243 175.926 0.317 RESID 567 (E): CA 56.906 56.906 56.380 0.526 RESID 567 (E): CB 29.992 29.992 30.363 -0.371 RESID 567 (E): H 8.349 8.349 8.693 -0.344 RESID 568 (N): N 118.761 118.761 118.895 -0.134 RESID 568 (N): HA 4.712 4.712 4.978 -0.266 RESID 568 (N): C 174.551 174.551 174.613 -0.062 RESID 568 (N): CA 53.193 53.193 53.092 0.102 RESID 568 (N): CB 39.327 39.327 39.364 -0.037 RESID 568 (N): H 8.397 8.397 7.941 0.456 N HA C CA CB H RESID 451 (S): -6.013 0.013 -0.969 0.167 1.648 -0.286 RESID 452 (G): -1.874 ----- -0.434 -0.819 ----- -0.145 RESID 453 (S): 2.562 0.273 0.220 0.664 1.256 0.208 RESID 454 (V): 2.975 0.299 -1.064 -0.264 -0.497 0.289 RESID 455 (S): -3.016 -0.146 0.530 -0.506 -0.993 0.352 RESID 456 (I): -6.981 -0.004 -0.286 -0.661 0.447 -0.464 RESID 457 (E): 1.978 -0.112 -1.837 -2.153 -0.421 -0.002 RESID 458 (E): -1.196 -0.414 -0.135 1.388 -0.683 -0.495 RESID 459 (I): 0.845 -0.531 -0.611 0.147 -1.688 -0.214 RESID 460 (D): -0.113 -0.042 0.610 0.056 0.368 -1.060 RESID 461 (L): 8.699 -0.021 -0.356 0.089 -0.009 0.470 RESID 462 (E): -2.952 -0.446 0.236 -0.502 -2.676 -0.935 RESID 463 (G): -0.512 ----- 0.042 1.849 ----- -0.863 RESID 464 (K): -0.781 0.152 1.826 1.951 0.233 1.577 RESID 465 (F): -2.996 -0.115 1.218 0.894 -0.646 -0.451 RESID 466 (V): -0.686 -0.731 -1.635 1.470 1.133 -1.221 RESID 467 (Q): -1.520 0.805 0.074 -0.771 5.791 -0.113 RESID 468 (L): -4.439 0.339 -1.066 -1.348 1.139 0.242 RESID 469 (K): -1.231 0.103 -0.943 0.256 1.852 -0.125 RESID 470 (N): -3.166 -0.222 -0.801 -1.067 -1.039 -0.182 RESID 471 (N): -0.165 -0.016 -0.841 -0.560 0.858 0.333 RESID 472 (S): 1.130 0.345 -1.846 -0.784 1.753 0.744 RESID 473 (D): -8.463 -0.111 -0.166 -1.555 -0.424 -0.492 RESID 474 (K): 1.497 -0.009 0.343 -0.255 0.930 0.916 RESID 475 (D): 4.824 -0.463 -1.429 -0.671 -0.952 0.217 RESID 476 (Q): -0.215 -0.068 -0.460 -1.006 -0.069 -0.626 RESID 477 (S): 0.183 -0.027 0.337 0.143 0.240 0.142 RESID 478 (L): 2.064 -1.686 -0.600 -2.413 -1.027 0.457 RESID 479 (G): -1.284 ----- 1.345 2.081 ----- -0.994 RESID 480 (N): -3.292 -0.320 -0.310 2.110 -1.507 -1.244 RESID 481 (W): 3.766 -0.354 -0.336 0.029 -1.796 0.975 RESID 482 (R): -1.854 0.675 0.547 -0.737 1.873 0.207 RESID 483 (I): -6.883 0.088 -0.316 -0.490 1.792 0.175 RESID 484 (K): -4.497 0.740 -0.396 -2.034 1.958 1.039 RESID 485 (R): -1.516 0.604 -0.573 -0.099 ----- 0.622 RESID 486 (Q): 1.047 -0.081 1.059 0.406 -0.262 0.600 RESID 487 (V): 1.440 -0.066 -1.351 0.741 -0.694 0.223 RESID 488 (L): 2.646 -0.191 -1.238 -0.628 -0.286 -0.089 RESID 489 (E): 1.044 -0.064 -1.031 -0.324 -1.467 0.199 RESID 490 (G): 2.447 ----- -0.216 0.000 ----- 0.421 RESID 491 (E): -2.326 0.147 0.178 -0.347 2.000 -0.084 RESID 492 (E): -0.782 -0.404 0.034 0.817 1.116 0.158 RESID 493 (I): 1.366 -0.107 0.502 0.883 -0.766 0.006 RESID 494 (A): -0.604 0.335 -1.482 -0.173 1.311 0.231 RESID 495 (Y): -0.058 -0.634 -0.987 0.331 1.684 -0.219 RESID 496 (K): 2.199 0.124 -0.005 -1.285 1.493 -0.495 RESID 497 (F): 3.798 -0.318 2.661 1.686 0.185 0.202 RESID 498 (T): 4.752 -0.219 ----- 1.645 -1.408 0.306 RESID 499 (P): ----- -0.981 0.943 2.526 0.804 ----- RESID 500 (K): -2.619 0.109 0.566 -1.077 -0.828 -0.056 RESID 501 (Y): -0.740 -0.716 1.113 3.937 -0.262 -0.188 RESID 502 (I): 1.816 -0.216 -0.861 -0.378 1.089 -1.110 RESID 503 (L): 0.426 0.258 0.488 -2.361 -0.855 0.396 RESID 504 (R): 5.306 -1.002 -0.915 2.370 -1.011 0.369 RESID 505 (A): 0.114 -0.622 0.176 0.635 0.335 0.130 RESID 506 (G): -1.909 ----- -0.449 0.840 ----- -1.181 RESID 507 (Q): -1.655 -0.316 -0.715 0.338 -0.885 0.433 RESID 508 (M): 1.961 0.602 2.265 -0.908 0.750 -0.123 RESID 509 (V): -1.314 0.095 -2.117 -1.442 -1.885 0.095 RESID 510 (T): -1.961 -0.320 -1.767 0.139 0.197 -0.520 RESID 511 (V): -1.598 -0.145 1.064 -1.427 -0.540 0.068 RESID 512 (W): 2.074 -0.120 1.437 -0.123 -1.166 1.243 RESID 513 (A): 3.749 -0.368 1.438 2.179 -2.682 0.525 RESID 514 (A): 2.096 -0.245 0.008 0.268 -0.658 0.276 RESID 515 (G): -2.319 ----- -0.128 0.389 ----- 0.033 RESID 516 (A): -3.100 -0.137 -0.171 1.192 1.220 -0.029 RESID 517 (G): -1.499 ----- -0.516 0.601 ----- -0.050 RESID 518 (V): 1.814 -0.575 0.128 0.381 -0.166 -0.069 RESID 519 (A): -1.262 -0.278 0.365 0.226 -0.435 -0.051 RESID 520 (H): 0.157 -0.272 1.201 2.189 2.583 -0.374 RESID 521 (S): -2.157 -0.053 ----- -0.079 -1.154 0.169 RESID 522 (P): ----- -0.821 ----- 0.206 -0.387 ----- RESID 523 (P): ----- -0.167 0.464 0.608 2.477 ----- RESID 524 (S): -0.892 0.026 0.123 1.617 0.096 0.698 RESID 525 (T): 0.895 0.005 -1.139 -0.709 1.687 -0.376 RESID 526 (L): -2.941 0.264 -0.133 -1.963 1.084 0.736 RESID 527 (V): -0.172 0.601 1.025 -0.150 1.131 2.243 RESID 528 (W): 0.703 0.660 -0.907 -1.707 0.553 0.836 RESID 529 (K): -0.980 -0.305 0.545 1.505 -0.131 0.249 RESID 530 (G): -3.511 ----- -1.218 0.563 ----- -0.169 RESID 531 (Q): -1.238 -0.353 ----- -1.768 -0.707 -0.544 RESID 532 (S): 0.167 -0.573 -1.813 1.499 -0.587 -0.274 RESID 533 (S): -6.567 0.037 -0.524 -3.046 1.183 -0.917 RESID 534 (W): 3.231 -0.122 0.153 2.907 -0.036 1.778 RESID 535 (G): -2.295 ----- -2.129 -0.818 ----- 0.416 RESID 536 (T): -2.588 -0.193 -1.038 -2.139 1.302 0.186 RESID 537 (G): -2.561 ----- -1.030 0.044 ----- 0.108 RESID 538 (E): -0.195 -0.115 0.917 0.699 -0.338 -0.160 RESID 539 (S): -3.318 -0.325 1.001 -0.221 -0.482 -0.203 RESID 540 (F): -0.579 -0.144 3.093 0.495 -1.458 -0.515 RESID 542 (T): ----- 0.143 -1.270 -0.513 1.617 ----- RESID 543 (V): -3.024 0.423 -0.666 -0.700 1.659 0.327 RESID 544 (L): -0.293 0.416 -0.550 -0.408 1.801 0.393 RESID 545 (V): -0.136 0.256 0.315 -1.056 0.077 0.873 RESID 546 (N): -1.194 -0.652 1.862 -0.497 -3.584 0.213 RESID 547 (A): -1.367 -0.161 -0.754 0.007 -0.447 -1.769 RESID 548 (D): -1.840 0.251 -1.199 -1.587 0.438 -0.919 RESID 549 (G): 0.788 ----- -0.587 0.849 ----- 0.337 RESID 550 (E): 0.132 -0.119 -0.147 -1.117 -0.293 -0.153 RESID 551 (E): -0.406 -0.009 0.306 0.372 -0.247 0.021 RESID 552 (V): 0.521 0.303 0.624 -0.952 0.623 0.724 RESID 553 (A): 0.769 0.174 -0.041 1.231 0.220 0.078 RESID 554 (M): -1.429 0.068 0.169 -0.639 -1.685 0.089 RESID 555 (R): -2.214 0.206 ----- 0.486 1.032 -0.000 RESID 556 (T): ----- 0.310 -0.559 -1.600 1.628 ----- RESID 557 (V): -1.421 -0.197 1.002 1.365 0.412 -0.239 RESID 558 (K): -1.138 -0.208 0.418 1.709 -0.523 0.092 RESID 559 (K): 0.908 -0.023 0.628 0.038 1.244 0.039 RESID 560 (S): -3.810 -0.176 0.867 -0.090 -0.236 -0.149 RESID 561 (S): -0.428 -0.285 0.329 0.906 -0.617 0.406 RESID 562 (V): -0.145 -0.127 0.109 0.149 0.531 -0.590 RESID 563 (M): 5.389 -0.091 0.363 -0.771 -0.499 0.669 RESID 564 (R): 0.787 -0.228 -0.067 0.950 0.051 0.022 RESID 565 (E): 1.669 0.144 1.085 0.118 1.197 -0.261 RESID 566 (N): 0.189 -0.217 0.352 0.036 -0.663 0.139 RESID 567 (E): -0.866 -0.362 0.317 0.526 -0.371 -0.344 RESID 568 (N): -0.134 -0.266 -0.062 0.102 -0.037 0.456 DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 113 Average Difference: 0.473 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 129 Average Difference: 0.051 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 113 Average Difference: 0.069 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 118 Average Difference: -0.049 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.298 ppm Count: 106 Average Difference: -0.143 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 113 Average Difference: -0.050 +/- 0.608 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 126.358 -1.178 RESID 450 (A): HA 4.706 4.706 4.680 0.026 RESID 450 (A): C 177.226 177.226 176.502 0.724 RESID 450 (A): CA 52.757 52.757 52.013 0.744 RESID 450 (A): CB 20.411 20.411 20.685 -0.274 RESID 450 (A): H 8.484 8.484 8.252 0.232 RESID 451 (S): N 115.714 115.714 118.818 -3.104 RESID 451 (S): HA 4.513 4.513 4.523 -0.010 RESID 451 (S): C 174.742 174.742 175.508 -0.766 RESID 451 (S): CA 58.516 58.516 58.169 0.347 RESID 451 (S): CB 64.159 64.159 62.336 1.823 RESID 451 (S): H 8.487 8.487 8.213 0.274 RESID 452 (G): N 111.509 111.509 114.981 -3.472 RESID 452 (G): C 174.401 174.401 174.584 -0.183 RESID 452 (G): CA 45.059 45.059 46.331 -1.272 RESID 452 (G): H 8.198 8.198 8.379 -0.181 RESID 453 (S): N 116.191 116.191 114.059 2.132 RESID 453 (S): HA 4.364 4.364 4.484 -0.120 RESID 453 (S): C 173.432 173.432 173.363 0.069 RESID 453 (S): CA 59.744 59.744 58.754 0.990 RESID 453 (S): CB 64.335 64.335 64.659 -0.324 RESID 453 (S): H 8.494 8.494 8.150 0.344 RESID 454 (V): N 121.656 121.656 122.717 -1.061 RESID 454 (V): HA 5.035 5.035 4.475 0.560 RESID 454 (V): C 174.606 174.606 174.625 -0.019 RESID 454 (V): CA 61.055 61.055 61.120 -0.065 RESID 454 (V): CB 32.503 32.503 33.469 -0.966 RESID 454 (V): H 7.830 7.830 7.469 0.361 RESID 455 (S): N 119.323 119.323 114.617 4.706 RESID 455 (S): HA 4.672 4.672 4.943 -0.271 RESID 455 (S): C 174.426 174.426 173.000 1.426 RESID 455 (S): CA 55.268 55.268 56.634 -1.366 RESID 455 (S): CB 65.162 65.162 66.019 -0.857 RESID 455 (S): H 9.065 9.065 8.769 0.296 RESID 456 (I): N 119.468 119.468 125.430 -5.962 RESID 456 (I): HA 4.180 4.180 4.257 -0.077 RESID 456 (I): C 175.506 175.506 175.451 0.055 RESID 456 (I): CA 61.328 61.328 62.002 -0.674 RESID 456 (I): CB 37.962 37.962 37.273 0.689 RESID 456 (I): H 8.295 8.295 8.849 -0.554 RESID 457 (E): N 129.726 129.726 129.774 -0.048 RESID 457 (E): HA 4.228 4.228 4.332 -0.104 RESID 457 (E): C 175.179 175.179 176.326 -1.147 RESID 457 (E): CA 55.432 55.432 57.406 -1.974 RESID 457 (E): CB 30.142 30.142 31.224 -1.082 RESID 457 (E): H 8.393 8.393 8.696 -0.303 RESID 458 (E): N 117.076 117.076 116.634 0.442 RESID 458 (E): HA 4.168 4.168 4.706 -0.538 RESID 458 (E): C 174.701 174.701 175.033 -0.332 RESID 458 (E): CA 56.906 56.906 55.086 1.820 RESID 458 (E): CB 31.848 31.848 34.183 -2.335 RESID 458 (E): H 7.489 7.489 8.030 -0.541 RESID 459 (I): N 122.183 122.183 119.586 2.597 RESID 459 (I): HA 3.764 3.764 4.023 -0.259 RESID 459 (I): C 174.169 174.169 174.363 -0.194 RESID 459 (I): CA 59.526 59.526 59.514 0.012 RESID 459 (I): CB 40.309 40.309 41.888 -1.579 RESID 459 (I): H 8.126 8.126 8.247 -0.121 RESID 460 (D): N 123.205 123.205 123.429 -0.224 RESID 460 (D): HA 4.183 4.183 4.076 0.107 RESID 460 (D): C 178.318 178.318 177.659 0.659 RESID 460 (D): CA 53.930 53.930 53.743 0.187 RESID 460 (D): CB 42.807 42.807 42.209 0.598 RESID 460 (D): H 6.704 6.704 7.503 -0.799 RESID 461 (L): N 128.551 128.551 119.945 8.606 RESID 461 (L): HA 4.064 4.064 4.056 0.008 RESID 461 (L): C 177.513 177.513 178.089 -0.576 RESID 461 (L): CA 57.124 57.124 57.298 -0.174 RESID 461 (L): CB 41.237 41.237 41.486 -0.249 RESID 461 (L): H 9.012 9.012 8.502 0.510 RESID 462 (E): N 115.101 115.101 118.212 -3.111 RESID 462 (E): HA 4.283 4.283 4.499 -0.216 RESID 462 (E): C 177.062 177.062 177.099 -0.037 RESID 462 (E): CA 55.759 55.759 56.829 -1.070 RESID 462 (E): CB 29.569 29.569 31.302 -1.733 RESID 462 (E): H 7.588 7.588 8.069 -0.481 RESID 463 (G): N 106.299 106.299 107.191 -0.892 RESID 463 (G): C 174.824 174.824 174.570 0.254 RESID 463 (G): CA 46.806 46.806 44.886 1.919 RESID 463 (G): H 7.372 7.372 8.146 -0.774 RESID 464 (K): N 118.744 118.744 118.583 0.161 RESID 464 (K): HA 4.562 4.562 4.463 0.099 RESID 464 (K): C 177.076 177.076 174.971 2.105 RESID 464 (K): CA 59.963 59.963 56.893 3.070 RESID 464 (K): CB 33.111 33.111 33.588 -0.477 RESID 464 (K): H 9.547 9.547 8.153 1.394 RESID 465 (F): N 109.125 109.125 113.076 -3.951 RESID 465 (F): HA 5.514 5.514 5.218 0.296 RESID 465 (F): C 174.183 174.183 172.931 1.252 RESID 465 (F): CA 56.632 56.632 55.260 1.372 RESID 465 (F): CB 40.599 40.599 41.080 -0.481 RESID 465 (F): H 6.740 6.740 7.060 -0.320 RESID 466 (V): N 119.579 119.579 119.991 -0.412 RESID 466 (V): HA 3.709 3.709 4.268 -0.559 RESID 466 (V): C 172.668 172.668 174.433 -1.765 RESID 466 (V): CA 62.692 62.692 61.254 1.438 RESID 466 (V): CB 36.215 36.215 34.400 1.815 RESID 466 (V): H 7.628 7.628 8.732 -1.104 RESID 467 (Q): N 126.831 126.831 128.038 -1.207 RESID 467 (Q): HA 5.449 5.449 4.768 0.681 RESID 467 (Q): C 174.797 174.797 174.583 0.214 RESID 467 (Q): CA 54.121 54.121 55.083 -0.962 RESID 467 (Q): CB 34.623 34.623 29.332 5.291 RESID 467 (Q): H 8.392 8.392 8.566 -0.174 RESID 468 (L): N 123.018 123.018 130.030 -7.012 RESID 468 (L): HA 5.422 5.422 4.987 0.435 RESID 468 (L): C 175.588 175.588 174.287 1.301 RESID 468 (L): CA 52.702 52.702 54.123 -1.421 RESID 468 (L): CB 45.046 45.046 45.429 -0.383 RESID 468 (L): H 9.103 9.103 9.270 -0.167 RESID 469 (K): N 118.983 118.983 126.190 -7.207 RESID 469 (K): HA 4.852 4.852 4.845 0.007 RESID 469 (K): C 173.309 173.309 174.538 -1.229 RESID 469 (K): CA 54.994 54.994 54.482 0.512 RESID 469 (K): CB 38.246 38.246 35.852 2.394 RESID 469 (K): H 8.496 8.496 8.929 -0.433 RESID 470 (N): N 121.758 121.758 122.828 -1.070 RESID 470 (N): HA 4.788 4.788 4.722 0.066 RESID 470 (N): C 174.496 174.496 174.428 0.068 RESID 470 (N): CA 51.119 51.119 52.559 -1.440 RESID 470 (N): CB 37.559 37.559 40.010 -2.451 RESID 470 (N): H 8.283 8.283 8.618 -0.335 RESID 471 (N): N 122.422 122.422 122.999 -0.577 RESID 471 (N): HA 4.588 4.588 4.820 -0.232 RESID 471 (N): C 174.810 174.810 174.508 0.302 RESID 471 (N): CA 53.985 53.985 52.694 1.291 RESID 471 (N): CB 39.600 39.600 40.279 -0.680 RESID 471 (N): H 8.681 8.681 8.486 0.195 RESID 472 (S): N 116.446 116.446 116.704 -0.258 RESID 472 (S): HA 4.719 4.719 4.529 0.190 RESID 472 (S): C 172.804 172.804 174.795 -1.991 RESID 472 (S): CA 57.288 57.288 57.910 -0.622 RESID 472 (S): CB 66.241 66.241 64.963 1.278 RESID 472 (S): H 8.370 8.370 7.918 0.452 RESID 473 (D): N 117.706 117.706 122.919 -5.213 RESID 473 (D): HA 4.474 4.474 4.514 -0.040 RESID 473 (D): C 175.343 175.343 176.294 -0.951 RESID 473 (D): CA 53.521 53.521 55.938 -2.417 RESID 473 (D): CB 40.322 40.322 40.862 -0.540 RESID 473 (D): H 8.254 8.254 8.711 -0.457 RESID 474 (K): N 120.209 120.209 118.366 1.843 RESID 474 (K): HA 4.569 4.569 4.486 0.083 RESID 474 (K): C 175.397 175.397 174.966 0.431 RESID 474 (K): CA 54.012 54.012 54.234 -0.223 RESID 474 (K): CB 35.383 35.383 34.358 1.025 RESID 474 (K): H 8.305 8.305 7.404 0.901 RESID 475 (D): N 124.993 124.993 118.275 6.718 RESID 475 (D): HA 3.975 3.975 4.369 -0.394 RESID 475 (D): C 174.810 174.810 175.776 -0.966 RESID 475 (D): CA 54.995 54.995 54.231 0.764 RESID 475 (D): CB 40.364 40.364 39.814 0.550 RESID 475 (D): H 8.722 8.722 8.372 0.350 RESID 476 (Q): N 120.549 120.549 125.185 -4.636 RESID 476 (Q): HA 4.436 4.436 4.277 0.159 RESID 476 (Q): C 174.019 174.019 175.706 -1.687 RESID 476 (Q): CA 53.138 53.138 55.025 -1.887 RESID 476 (Q): CB 31.466 31.466 29.350 2.116 RESID 476 (Q): H 7.878 7.878 8.145 -0.267 RESID 477 (S): N 121.537 121.537 121.915 -0.378 RESID 477 (S): HA 4.229 4.229 4.207 0.022 RESID 477 (S): C 174.565 174.565 173.779 0.786 RESID 477 (S): CA 58.706 58.706 58.704 0.002 RESID 477 (S): CB 62.965 62.965 62.643 0.322 RESID 477 (S): H 8.748 8.748 8.699 0.049 RESID 478 (L): N 127.751 127.751 126.337 1.414 RESID 478 (L): HA 2.631 2.631 4.327 -1.696 RESID 478 (L): C 176.789 176.789 177.090 -0.301 RESID 478 (L): CA 52.102 52.102 54.691 -2.589 RESID 478 (L): CB 42.343 42.343 44.017 -1.675 RESID 478 (L): H 7.856 7.856 7.610 0.246 RESID 479 (G): N 107.525 107.525 108.678 -1.153 RESID 479 (G): C 176.653 176.653 175.487 1.166 RESID 479 (G): CA 48.062 48.062 45.788 2.273 RESID 479 (G): H 7.728 7.728 8.719 -0.991 RESID 480 (N): N 117.059 117.059 119.898 -2.839 RESID 480 (N): HA 4.255 4.255 4.591 -0.336 RESID 480 (N): C 174.961 174.961 175.342 -0.381 RESID 480 (N): CA 56.360 56.360 54.888 1.472 RESID 480 (N): CB 37.416 37.416 39.032 -1.615 RESID 480 (N): H 7.552 7.552 8.742 -1.190 RESID 481 (W): N 122.166 122.166 117.725 4.441 RESID 481 (W): HA 4.477 4.477 5.144 -0.667 RESID 481 (W): C 175.575 175.575 175.551 0.024 RESID 481 (W): CA 58.762 58.762 57.144 1.618 RESID 481 (W): CB 28.041 28.041 31.238 -3.197 RESID 481 (W): H 8.914 8.914 7.697 1.217 RESID 482 (R): N 116.480 116.480 115.787 0.693 RESID 482 (R): HA 5.968 5.968 5.281 0.687 RESID 482 (R): C 175.807 175.807 174.656 1.151 RESID 482 (R): CA 54.121 54.121 55.304 -1.183 RESID 482 (R): CB 35.124 35.124 34.247 0.877 RESID 482 (R): H 9.147 9.147 9.270 -0.123 RESID 483 (I): N 119.579 119.579 124.189 -4.610 RESID 483 (I): HA 4.985 4.985 5.112 -0.127 RESID 483 (I): C 175.670 175.670 175.820 -0.150 RESID 483 (I): CA 60.400 60.400 60.581 -0.181 RESID 483 (I): CB 40.227 40.227 38.683 1.544 RESID 483 (I): H 9.000 9.000 8.794 0.206 RESID 484 (K): N 124.737 124.737 127.827 -3.090 RESID 484 (K): HA 5.463 5.463 5.055 0.408 RESID 484 (K): C 175.575 175.575 176.531 -0.956 RESID 484 (K): CA 54.613 54.613 56.316 -1.702 RESID 484 (K): CB 35.041 35.041 34.062 0.979 RESID 484 (K): H 9.678 9.678 8.799 0.879 RESID 485 (R): N 124.090 124.090 120.344 3.746 RESID 485 (R): HA 5.525 5.525 5.128 0.397 RESID 485 (R): C 174.155 174.155 174.167 -0.012 RESID 485 (R): CA 53.903 53.903 55.746 -1.843 RESID 485 (R): H 9.314 9.314 8.911 0.403 RESID 486 (Q): N 126.576 126.576 124.093 2.483 RESID 486 (Q): HA 4.842 4.842 5.058 -0.216 RESID 486 (Q): C 174.991 174.991 175.046 -0.055 RESID 486 (Q): CA 54.831 54.831 54.339 0.492 RESID 486 (Q): CB 31.465 31.465 29.538 1.927 RESID 486 (Q): H 8.831 8.831 8.417 0.414 RESID 487 (V): N 126.712 126.712 124.707 2.005 RESID 487 (V): HA 4.266 4.266 4.481 -0.215 RESID 487 (V): C 175.916 175.916 177.880 -1.964 RESID 487 (V): CA 61.820 61.820 61.293 0.527 RESID 487 (V): CB 32.803 32.803 32.911 -0.108 RESID 487 (V): H 8.786 8.786 8.720 0.066 RESID 488 (L): N 127.274 127.274 122.722 4.552 RESID 488 (L): HA 4.085 4.085 4.225 -0.140 RESID 488 (L): C 177.158 177.158 177.537 -0.379 RESID 488 (L): CA 56.906 56.906 57.682 -0.776 RESID 488 (L): CB 41.374 41.374 41.688 -0.314 RESID 488 (L): H 8.316 8.316 8.194 0.121 RESID 489 (E): N 119.647 119.647 118.076 1.571 RESID 489 (E): HA 4.112 4.112 4.308 -0.196 RESID 489 (E): C 176.230 176.230 176.918 -0.688 RESID 489 (E): CA 57.015 57.015 56.360 0.655 RESID 489 (E): CB 28.149 28.149 29.475 -1.326 RESID 489 (E): H 8.636 8.636 8.075 0.561 RESID 490 (G): N 108.819 108.819 107.271 1.548 RESID 490 (G): C 173.568 173.568 173.932 -0.364 RESID 490 (G): CA 44.773 44.773 45.272 -0.499 RESID 490 (G): H 8.160 8.160 7.841 0.319 RESID 491 (E): N 121.009 121.009 123.671 -2.662 RESID 491 (E): HA 4.323 4.323 4.202 0.121 RESID 491 (E): C 175.725 175.725 175.622 0.103 RESID 491 (E): CA 56.196 56.196 56.422 -0.226 RESID 491 (E): CB 30.865 30.865 28.907 1.958 RESID 491 (E): H 8.320 8.320 8.289 0.031 RESID 492 (E): N 123.426 123.426 125.261 -1.835 RESID 492 (E): HA 5.054 5.054 5.165 -0.111 RESID 492 (E): C 175.930 175.930 176.366 -0.436 RESID 492 (E): CA 55.650 55.650 54.786 0.864 RESID 492 (E): CB 32.312 32.312 29.476 2.836 RESID 492 (E): H 8.594 8.594 8.582 0.012 RESID 493 (I): N 119.732 119.732 117.453 2.279 RESID 493 (I): HA 4.788 4.788 4.686 0.102 RESID 493 (I): C 174.647 174.647 174.051 0.596 RESID 493 (I): CA 60.181 60.181 59.401 0.780 RESID 493 (I): CB 41.183 41.183 40.918 0.265 RESID 493 (I): H 8.523 8.523 8.024 0.498 RESID 494 (A): N 122.166 122.166 122.846 -0.680 RESID 494 (A): HA 5.521 5.521 4.940 0.581 RESID 494 (A): C 174.606 174.606 175.774 -1.168 RESID 494 (A): CA 51.528 51.528 51.626 -0.098 RESID 494 (A): CB 22.239 22.239 21.523 0.716 RESID 494 (A): H 8.741 8.741 8.170 0.571 RESID 495 (Y): N 126.729 126.729 126.890 -0.161 RESID 495 (Y): HA 3.094 3.094 3.499 -0.405 RESID 495 (Y): C 173.036 173.036 173.990 -0.954 RESID 495 (Y): CA 56.905 56.905 56.911 -0.006 RESID 495 (Y): CB 40.269 40.269 38.185 2.084 RESID 495 (Y): H 8.462 8.462 8.576 -0.114 RESID 496 (K): N 128.108 128.108 126.678 1.430 RESID 496 (K): HA 4.822 4.822 4.045 0.777 RESID 496 (K): C 174.906 174.906 174.737 0.169 RESID 496 (K): CA 53.739 53.739 55.486 -1.747 RESID 496 (K): CB 34.782 34.782 33.231 1.551 RESID 496 (K): H 7.010 7.010 7.279 -0.269 RESID 497 (F): N 125.299 125.299 120.637 4.662 RESID 497 (F): HA 3.932 3.932 4.261 -0.329 RESID 497 (F): C 177.990 177.990 175.422 2.568 RESID 497 (F): CA 59.007 59.007 56.801 2.206 RESID 497 (F): CB 40.981 40.981 40.708 0.273 RESID 497 (F): H 8.509 8.509 7.907 0.602 RESID 498 (T): N 116.191 116.191 111.459 4.732 RESID 498 (T): HA 4.417 4.417 4.745 -0.328 RESID 498 (T): CA 60.855 60.855 58.854 2.001 RESID 498 (T): CB 68.019 68.019 69.763 -1.744 RESID 498 (T): H 8.688 8.688 8.254 0.434 RESID 499 (P): HA 3.948 3.948 4.453 -0.505 RESID 499 (P): C 177.444 177.444 177.096 0.348 RESID 499 (P): CA 66.077 66.077 64.927 1.150 RESID 499 (P): CB 32.776 32.776 31.931 0.845 RESID 500 (K): N 113.552 113.552 114.961 -1.409 RESID 500 (K): HA 4.385 4.385 4.127 0.258 RESID 500 (K): C 176.325 176.325 176.692 -0.367 RESID 500 (K): CA 54.995 54.995 56.987 -1.992 RESID 500 (K): CB 31.793 31.793 31.715 0.078 RESID 500 (K): H 8.016 8.016 7.947 0.069 RESID 501 (Y): N 121.860 121.860 121.671 0.189 RESID 501 (Y): HA 3.730 3.730 4.349 -0.619 RESID 501 (Y): C 174.838 174.838 174.018 0.820 RESID 501 (Y): CA 62.310 62.310 59.465 2.845 RESID 501 (Y): CB 38.781 38.781 39.122 -0.341 RESID 501 (Y): H 7.460 7.460 7.726 -0.266 RESID 502 (I): N 129.487 129.487 128.195 1.292 RESID 502 (I): HA 3.928 3.928 4.411 -0.483 RESID 502 (I): C 172.968 172.968 173.653 -0.685 RESID 502 (I): CA 59.308 59.308 59.665 -0.357 RESID 502 (I): CB 40.910 40.910 40.855 0.055 RESID 502 (I): H 7.168 7.168 7.896 -0.728 RESID 503 (L): N 128.278 128.278 128.690 -0.412 RESID 503 (L): HA 4.493 4.493 4.576 -0.083 RESID 503 (L): C 175.834 175.834 175.411 0.423 RESID 503 (L): CA 51.965 51.965 53.208 -1.243 RESID 503 (L): CB 42.548 42.548 44.026 -1.478 RESID 503 (L): H 8.483 8.483 8.267 0.216 RESID 504 (R): N 129.589 129.589 125.129 4.460 RESID 504 (R): HA 3.743 3.743 4.153 -0.410 RESID 504 (R): C 175.233 175.233 175.684 -0.451 RESID 504 (R): CA 56.851 56.851 55.811 1.040 RESID 504 (R): CB 30.292 30.292 30.620 -0.328 RESID 504 (R): H 8.673 8.673 8.370 0.303 RESID 505 (A): N 123.205 123.205 124.939 -1.734 RESID 505 (A): HA 3.522 3.522 4.284 -0.762 RESID 505 (A): C 178.441 178.441 178.136 0.305 RESID 505 (A): CA 53.794 53.794 53.286 0.508 RESID 505 (A): CB 18.910 18.910 18.181 0.729 RESID 505 (A): H 8.564 8.564 8.513 0.051 RESID 506 (G): N 112.241 112.241 111.792 0.449 RESID 506 (G): C 174.278 174.278 175.001 -0.723 RESID 506 (G): CA 46.725 46.725 45.289 1.436 RESID 506 (G): H 7.381 7.381 8.810 -1.429 RESID 507 (Q): N 117.382 117.382 120.575 -3.193 RESID 507 (Q): HA 4.364 4.364 4.544 -0.180 RESID 507 (Q): C 173.937 173.937 175.006 -1.069 RESID 507 (Q): CA 54.558 54.558 55.057 -0.499 RESID 507 (Q): CB 30.073 30.073 29.822 0.251 RESID 507 (Q): H 7.996 7.996 7.617 0.379 RESID 508 (M): N 116.957 116.957 113.079 3.878 RESID 508 (M): HA 5.388 5.388 5.088 0.300 RESID 508 (M): C 175.807 175.807 174.089 1.718 RESID 508 (M): CA 54.067 54.067 54.719 -0.652 RESID 508 (M): CB 37.198 37.198 36.475 0.723 RESID 508 (M): H 8.092 8.092 8.088 0.004 RESID 509 (V): N 119.340 119.340 121.992 -2.652 RESID 509 (V): HA 4.956 4.956 4.784 0.172 RESID 509 (V): C 172.217 172.217 174.445 -2.228 RESID 509 (V): CA 59.471 59.471 59.986 -0.515 RESID 509 (V): CB 33.676 33.676 35.250 -1.574 RESID 509 (V): H 8.534 8.534 8.833 -0.299 RESID 510 (T): N 124.533 124.533 126.503 -1.970 RESID 510 (T): HA 4.586 4.586 4.835 -0.249 RESID 510 (T): C 172.215 172.215 174.120 -1.905 RESID 510 (T): CA 62.119 62.119 61.877 0.242 RESID 510 (T): CB 69.407 69.407 69.157 0.250 RESID 510 (T): H 8.301 8.301 8.723 -0.422 RESID 511 (V): N 127.002 127.002 128.376 -1.374 RESID 511 (V): HA 4.596 4.596 4.555 0.041 RESID 511 (V): C 176.667 176.667 175.710 0.957 RESID 511 (V): CA 61.382 61.382 63.075 -1.693 RESID 511 (V): CB 30.945 30.945 31.067 -0.122 RESID 511 (V): H 8.796 8.796 8.855 -0.059 RESID 512 (W): N 131.479 131.479 129.584 1.895 RESID 512 (W): HA 5.338 5.338 5.489 -0.151 RESID 512 (W): C 176.885 176.885 175.725 1.160 RESID 512 (W): CA 56.442 56.442 56.889 -0.447 RESID 512 (W): CB 30.701 30.701 31.193 -0.492 RESID 512 (W): H 9.924 9.924 9.377 0.547 RESID 513 (A): N 123.954 123.954 120.437 3.517 RESID 513 (A): HA 4.308 4.308 4.834 -0.526 RESID 513 (A): C 178.140 178.140 176.939 1.201 RESID 513 (A): CA 52.211 52.211 50.237 1.974 RESID 513 (A): CB 18.745 18.745 21.509 -2.764 RESID 513 (A): H 9.048 9.048 8.661 0.387 RESID 514 (A): N 125.146 125.146 122.559 2.587 RESID 514 (A): HA 3.951 3.951 4.064 -0.113 RESID 514 (A): C 179.519 179.519 178.704 0.815 RESID 514 (A): CA 54.804 54.804 54.629 0.175 RESID 514 (A): CB 18.582 18.582 19.061 -0.479 RESID 514 (A): H 8.341 8.341 8.161 0.180 RESID 515 (G): N 103.388 103.388 105.224 -1.836 RESID 515 (G): C 174.674 174.674 175.302 -0.628 RESID 515 (G): CA 45.878 45.878 45.801 0.077 RESID 515 (G): H 7.996 7.996 7.682 0.314 RESID 516 (A): N 120.140 120.140 122.354 -2.214 RESID 516 (A): HA 4.344 4.344 4.288 0.056 RESID 516 (A): C 177.690 177.690 178.261 -0.571 RESID 516 (A): CA 53.139 53.139 52.610 0.529 RESID 516 (A): CB 20.547 20.547 19.026 1.521 RESID 516 (A): H 7.474 7.474 7.926 -0.452 RESID 517 (G): N 105.720 105.720 107.601 -1.881 RESID 517 (G): C 173.650 173.650 175.031 -1.381 RESID 517 (G): CA 46.014 46.014 45.408 0.605 RESID 517 (G): H 7.779 7.779 7.639 0.140 RESID 518 (V): N 121.537 121.537 119.426 2.111 RESID 518 (V): HA 3.585 3.585 3.986 -0.401 RESID 518 (V): C 174.851 174.851 175.258 -0.407 RESID 518 (V): CA 61.274 61.274 61.271 0.003 RESID 518 (V): CB 33.376 33.376 32.589 0.787 RESID 518 (V): H 7.499 7.499 7.697 -0.198 RESID 519 (A): N 128.295 128.295 128.430 -0.135 RESID 519 (A): HA 4.192 4.192 4.270 -0.078 RESID 519 (A): C 176.680 176.680 176.598 0.082 RESID 519 (A): CA 51.283 51.283 51.783 -0.500 RESID 519 (A): CB 19.292 19.292 18.985 0.307 RESID 519 (A): H 7.960 7.960 8.207 -0.247 RESID 520 (H): N 122.643 122.643 124.496 -1.853 RESID 520 (H): HA 4.033 4.033 4.362 -0.329 RESID 520 (H): C 175.793 175.793 174.385 1.408 RESID 520 (H): CA 58.653 58.653 56.060 2.593 RESID 520 (H): CB 32.285 32.285 29.901 2.384 RESID 520 (H): H 8.394 8.394 8.887 -0.493 RESID 521 (S): N 121.247 121.247 123.652 -2.405 RESID 521 (S): HA 4.629 4.629 4.704 -0.075 RESID 521 (S): CA 55.843 55.843 55.816 0.027 RESID 521 (S): CB 62.367 62.367 63.459 -1.092 RESID 521 (S): H 8.569 8.569 8.205 0.364 RESID 522 (P): HA 4.002 4.002 4.828 -0.826 RESID 522 (P): CA 62.244 62.244 62.305 -0.061 RESID 522 (P): CB 30.931 30.931 31.449 -0.518 RESID 523 (P): HA 4.672 4.672 4.730 -0.058 RESID 523 (P): C 177.786 177.786 178.228 -0.442 RESID 523 (P): CA 64.003 64.003 64.106 -0.103 RESID 523 (P): CB 34.905 34.905 32.094 2.811 RESID 524 (S): N 117.212 117.212 116.295 0.917 RESID 524 (S): HA 4.678 4.678 4.383 0.295 RESID 524 (S): C 174.851 174.851 174.473 0.378 RESID 524 (S): CA 61.874 61.874 61.569 0.305 RESID 524 (S): CB 64.057 64.057 63.569 0.488 RESID 524 (S): H 8.463 8.463 8.271 0.192 RESID 525 (T): N 121.588 121.588 118.038 3.550 RESID 525 (T): HA 4.859 4.859 5.103 -0.244 RESID 525 (T): C 172.094 172.094 173.006 -0.912 RESID 525 (T): CA 62.309 62.309 61.738 0.571 RESID 525 (T): CB 70.281 70.281 70.412 -0.131 RESID 525 (T): H 7.631 7.631 7.855 -0.224 RESID 526 (L): N 127.274 127.274 128.999 -1.725 RESID 526 (L): HA 5.131 5.131 4.966 0.165 RESID 526 (L): C 175.916 175.916 175.492 0.424 RESID 526 (L): CA 52.075 52.075 54.201 -2.126 RESID 526 (L): CB 43.790 43.790 43.951 -0.161 RESID 526 (L): H 8.977 8.977 8.406 0.571 RESID 527 (V): N 124.056 124.056 121.508 2.548 RESID 527 (V): HA 4.869 4.869 4.505 0.364 RESID 527 (V): C 176.230 176.230 175.390 0.840 RESID 527 (V): CA 61.519 61.519 61.546 -0.027 RESID 527 (V): CB 33.704 33.704 32.859 0.845 RESID 527 (V): H 10.724 10.724 8.083 2.641 RESID 528 (W): N 132.586 132.586 131.394 1.192 RESID 528 (W): HA 4.965 4.965 4.337 0.628 RESID 528 (W): C 173.391 173.391 174.796 -1.405 RESID 528 (W): CA 53.303 53.303 55.296 -1.993 RESID 528 (W): CB 28.245 28.245 28.354 -0.108 RESID 528 (W): H 9.400 9.400 8.866 0.534 RESID 529 (K): N 126.644 126.644 128.989 -2.345 RESID 529 (K): HA 3.839 3.839 4.124 -0.285 RESID 529 (K): C 177.581 177.581 177.314 0.267 RESID 529 (K): CA 58.543 58.543 57.557 0.986 RESID 529 (K): CB 32.176 32.176 32.884 -0.708 RESID 529 (K): H 8.153 8.153 8.034 0.119 RESID 530 (G): N 110.385 110.385 112.209 -1.824 RESID 530 (G): C 172.367 172.367 173.754 -1.387 RESID 530 (G): CA 45.278 45.278 44.949 0.329 RESID 530 (G): H 8.363 8.363 8.517 -0.154 RESID 531 (Q): N 121.162 121.162 121.396 -0.234 RESID 531 (Q): HA 3.972 3.972 4.222 -0.250 RESID 531 (Q): CA 52.620 52.620 53.477 -0.857 RESID 531 (Q): CB 27.595 27.595 28.633 -1.038 RESID 531 (Q): H 6.815 6.815 7.254 -0.439 RESID 532 (S): N 122.728 122.728 122.368 0.360 RESID 532 (S): HA 3.866 3.866 4.372 -0.506 RESID 532 (S): C 174.537 174.537 176.101 -1.564 RESID 532 (S): CA 61.983 61.983 61.548 0.435 RESID 532 (S): CB 62.802 62.802 63.174 -0.372 RESID 532 (S): H 8.662 8.662 8.631 0.031 RESID 533 (S): N 110.811 110.811 118.935 -8.124 RESID 533 (S): HA 4.240 4.240 4.339 -0.099 RESID 533 (S): C 174.087 174.087 174.564 -0.477 RESID 533 (S): CA 56.633 56.633 58.913 -2.280 RESID 533 (S): CB 64.658 64.658 63.517 1.141 RESID 533 (S): H 7.134 7.134 8.041 -0.907 RESID 534 (W): N 126.133 126.133 121.372 4.761 RESID 534 (W): HA 4.098 4.098 4.218 -0.120 RESID 534 (W): C 176.066 176.066 175.705 0.361 RESID 534 (W): CA 60.127 60.127 57.172 2.955 RESID 534 (W): CB 28.764 28.764 28.910 -0.146 RESID 534 (W): H 9.764 9.764 7.901 1.863 RESID 535 (G): N 105.907 105.907 104.856 1.051 RESID 535 (G): C 172.217 172.217 173.993 -1.776 RESID 535 (G): CA 44.240 44.240 44.956 -0.716 RESID 535 (G): H 8.095 8.095 8.395 -0.300 RESID 536 (T): N 111.253 111.253 114.641 -3.388 RESID 536 (T): HA 3.859 3.859 4.162 -0.303 RESID 536 (T): C 172.872 172.872 173.965 -1.093 RESID 536 (T): CA 59.635 59.635 62.815 -3.180 RESID 536 (T): CB 70.526 70.526 70.162 0.364 RESID 536 (T): H 7.913 7.913 7.596 0.317 RESID 537 (G): N 107.712 107.712 112.965 -5.253 RESID 537 (G): C 172.709 172.709 173.055 -0.346 RESID 537 (G): CA 45.166 45.166 45.637 -0.471 RESID 537 (G): H 7.533 7.533 7.944 -0.411 RESID 538 (E): N 118.864 118.864 119.333 -0.469 RESID 538 (E): HA 4.136 4.136 4.270 -0.134 RESID 538 (E): C 176.353 176.353 175.803 0.550 RESID 538 (E): CA 58.352 58.352 57.805 0.547 RESID 538 (E): CB 30.156 30.156 30.625 -0.469 RESID 538 (E): H 8.558 8.558 8.636 -0.078 RESID 539 (S): N 110.419 110.419 112.825 -2.406 RESID 539 (S): HA 4.963 4.963 4.583 0.380 RESID 539 (S): C 173.787 173.787 172.751 1.036 RESID 539 (S): CA 57.125 57.125 57.889 -0.764 RESID 539 (S): CB 64.439 64.439 64.868 -0.429 RESID 539 (S): H 7.620 7.620 7.937 -0.317 RESID 540 (F): N 118.778 118.778 119.852 -1.074 RESID 540 (F): HA 5.081 5.081 5.345 -0.264 RESID 540 (F): C 176.052 176.052 173.418 2.634 RESID 540 (F): CA 56.789 56.789 55.814 0.975 RESID 540 (F): CB 40.760 40.760 42.116 -1.356 RESID 540 (F): H 8.318 8.318 8.075 0.243 RESID 542 (T): HA 5.468 5.468 4.858 0.610 RESID 542 (T): C 172.381 172.381 174.082 -1.701 RESID 542 (T): CA 61.818 61.818 63.163 -1.345 RESID 542 (T): CB 70.990 70.990 68.914 2.076 RESID 543 (V): N 124.771 124.771 128.663 -3.892 RESID 543 (V): HA 4.864 4.864 4.320 0.544 RESID 543 (V): C 173.132 173.132 174.133 -1.001 RESID 543 (V): CA 60.099 60.099 61.447 -1.348 RESID 543 (V): CB 36.433 36.433 33.604 2.829 RESID 543 (V): H 9.380 9.380 8.570 0.810 RESID 544 (L): N 128.789 128.789 129.583 -0.794 RESID 544 (L): HA 5.320 5.320 5.068 0.252 RESID 544 (L): C 174.237 174.237 175.392 -1.155 RESID 544 (L): CA 53.193 53.193 53.958 -0.765 RESID 544 (L): CB 45.879 45.879 43.611 2.268 RESID 544 (L): H 8.948 8.948 8.302 0.646 RESID 545 (V): N 127.002 127.002 127.493 -0.491 RESID 545 (V): HA 4.854 4.854 4.545 0.309 RESID 545 (V): C 175.206 175.206 174.626 0.580 RESID 545 (V): CA 59.334 59.334 60.615 -1.281 RESID 545 (V): CB 34.495 34.495 34.488 0.007 RESID 545 (V): H 9.564 9.564 8.954 0.610 RESID 546 (N): N 121.179 121.179 123.567 -2.388 RESID 546 (N): HA 2.897 2.897 3.900 -1.003 RESID 546 (N): C 176.885 176.885 175.862 1.023 RESID 546 (N): CA 50.409 50.409 51.030 -0.621 RESID 546 (N): CB 36.639 36.639 39.602 -2.963 RESID 546 (N): H 8.016 8.016 7.797 0.219 RESID 547 (A): N 119.834 119.834 122.112 -2.278 RESID 547 (A): HA 3.866 3.866 4.077 -0.211 RESID 547 (A): C 177.772 177.772 178.022 -0.250 RESID 547 (A): CA 54.504 54.504 54.447 0.057 RESID 547 (A): CB 18.200 18.200 18.420 -0.220 RESID 547 (A): H 6.444 6.444 7.893 -1.449 RESID 548 (D): N 115.646 115.646 117.516 -1.870 RESID 548 (D): HA 4.644 4.644 4.417 0.227 RESID 548 (D): C 176.052 176.052 177.317 -1.265 RESID 548 (D): CA 54.067 54.067 54.958 -0.890 RESID 548 (D): CB 41.674 41.674 41.149 0.525 RESID 548 (D): H 7.181 7.181 8.152 -0.971 RESID 549 (G): N 107.167 107.167 106.396 0.771 RESID 549 (G): C 173.841 173.841 173.779 0.062 RESID 549 (G): CA 45.455 45.455 44.672 0.783 RESID 549 (G): H 7.738 7.738 7.646 0.092 RESID 550 (E): N 121.196 121.196 121.941 -0.745 RESID 550 (E): HA 4.112 4.112 4.194 -0.082 RESID 550 (E): C 175.588 175.588 176.016 -0.428 RESID 550 (E): CA 54.831 54.831 56.286 -1.455 RESID 550 (E): CB 29.937 29.937 29.960 -0.023 RESID 550 (E): H 7.587 7.587 7.783 -0.196 RESID 551 (E): N 123.886 123.886 125.533 -1.647 RESID 551 (E): HA 4.276 4.276 4.271 0.005 RESID 551 (E): C 176.817 176.817 176.423 0.394 RESID 551 (E): CA 56.796 56.796 56.735 0.061 RESID 551 (E): CB 28.955 28.955 29.233 -0.278 RESID 551 (E): H 8.697 8.697 8.712 -0.015 RESID 552 (V): N 120.055 120.055 121.088 -1.033 RESID 552 (V): HA 4.364 4.364 3.967 0.397 RESID 552 (V): C 175.998 175.998 175.496 0.502 RESID 552 (V): CA 61.655 61.655 63.252 -1.597 RESID 552 (V): CB 33.049 33.049 32.432 0.617 RESID 552 (V): H 8.845 8.845 8.086 0.759 RESID 553 (A): N 122.098 122.098 120.628 1.470 RESID 553 (A): HA 4.890 4.890 4.669 0.221 RESID 553 (A): C 175.261 175.261 175.094 0.167 RESID 553 (A): CA 52.757 52.757 50.749 2.008 RESID 553 (A): CB 22.267 22.267 22.022 0.245 RESID 553 (A): H 7.788 7.788 7.766 0.022 RESID 554 (M): N 118.217 118.217 120.201 -1.984 RESID 554 (M): HA 5.286 5.286 4.641 0.645 RESID 554 (M): C 174.428 174.428 174.425 0.003 RESID 554 (M): CA 55.104 55.104 55.998 -0.894 RESID 554 (M): CB 35.342 35.342 35.950 -0.608 RESID 554 (M): H 8.693 8.693 8.361 0.332 RESID 555 (R): N 122.132 122.132 127.232 -5.100 RESID 555 (R): HA 4.900 4.900 4.716 0.184 RESID 555 (R): CA 56.388 56.388 55.582 0.806 RESID 555 (R): CB 34.378 34.378 32.798 1.580 RESID 555 (R): H 8.919 8.919 8.780 0.139 RESID 556 (T): HA 4.685 4.685 4.480 0.205 RESID 556 (T): C 172.436 172.436 173.699 -1.263 RESID 556 (T): CA 61.382 61.382 63.182 -1.800 RESID 556 (T): CB 70.444 70.444 68.899 1.545 RESID 557 (V): N 124.976 124.976 128.863 -3.887 RESID 557 (V): HA 4.146 4.146 4.035 0.111 RESID 557 (V): C 173.937 173.937 173.997 -0.060 RESID 557 (V): CA 61.109 61.109 60.858 0.251 RESID 557 (V): CB 33.759 33.759 32.840 0.919 RESID 557 (V): H 8.127 8.127 8.182 -0.056 RESID 558 (K): N 125.384 125.384 127.499 -2.115 RESID 558 (K): HA 4.706 4.706 4.218 0.488 RESID 558 (K): C 175.534 175.534 175.786 -0.252 RESID 558 (K): CA 54.886 54.886 54.670 0.216 RESID 558 (K): CB 34.673 34.673 33.119 1.554 RESID 558 (K): H 8.289 8.289 8.490 -0.201 RESID 559 (K): N 124.005 124.005 124.817 -0.812 RESID 559 (K): HA 4.310 4.310 4.341 -0.031 RESID 559 (K): C 176.571 176.571 177.192 -0.621 RESID 559 (K): CA 56.742 56.742 57.005 -0.263 RESID 559 (K): CB 33.362 33.362 32.056 1.306 RESID 559 (K): H 8.461 8.461 7.894 0.567 RESID 560 (S): N 117.195 117.195 121.052 -3.857 RESID 560 (S): HA 4.384 4.384 4.315 0.069 RESID 560 (S): C 174.565 174.565 174.729 -0.164 RESID 560 (S): CA 58.434 58.434 59.822 -1.388 RESID 560 (S): CB 63.812 63.812 63.651 0.161 RESID 560 (S): H 8.465 8.465 8.514 -0.049 RESID 561 (S): N 118.149 118.149 111.773 6.376 RESID 561 (S): HA 4.412 4.412 4.542 -0.130 RESID 561 (S): C 174.456 174.456 172.751 1.705 RESID 561 (S): CA 58.489 58.489 56.944 1.546 RESID 561 (S): CB 63.811 63.811 64.389 -0.578 RESID 561 (S): H 8.336 8.336 7.414 0.922 RESID 562 (V): N 121.332 121.332 117.396 3.936 RESID 562 (V): HA 4.035 4.035 4.482 -0.447 RESID 562 (V): C 176.066 176.066 175.292 0.774 RESID 562 (V): CA 62.446 62.446 61.924 0.522 RESID 562 (V): CB 32.394 32.394 32.640 -0.246 RESID 562 (V): H 7.982 7.982 8.332 -0.350 RESID 563 (M): N 124.022 124.022 121.051 2.971 RESID 563 (M): HA 4.385 4.385 4.678 -0.293 RESID 563 (M): C 176.039 176.039 175.463 0.576 RESID 563 (M): CA 55.350 55.350 55.493 -0.143 RESID 563 (M): CB 32.503 32.503 33.620 -1.117 RESID 563 (M): H 8.295 8.295 7.674 0.621 RESID 564 (R): N 122.677 122.677 120.690 1.987 RESID 564 (R): HA 4.262 4.262 4.117 0.145 RESID 564 (R): C 176.298 176.298 174.457 1.841 RESID 564 (R): CA 56.087 56.087 56.545 -0.458 RESID 564 (R): CB 30.702 30.702 31.020 -0.318 RESID 564 (R): H 8.295 8.295 8.460 -0.165 RESID 565 (E): N 121.945 121.945 123.958 -2.013 RESID 565 (E): HA 4.160 4.160 4.635 -0.475 RESID 565 (E): C 176.080 176.080 175.843 0.237 RESID 565 (E): CA 56.906 56.906 55.987 0.919 RESID 565 (E): CB 29.774 29.774 30.640 -0.866 RESID 565 (E): H 8.470 8.470 8.574 -0.104 RESID 566 (N): N 118.761 118.761 122.135 -3.374 RESID 566 (N): HA 4.617 4.617 4.882 -0.265 RESID 566 (N): C 175.315 175.315 175.734 -0.419 RESID 566 (N): CA 53.193 53.193 53.873 -0.680 RESID 566 (N): CB 38.836 38.836 39.233 -0.397 RESID 566 (N): H 8.341 8.341 8.898 -0.557 RESID 567 (E): N 121.349 121.349 121.422 -0.073 RESID 567 (E): HA 4.152 4.152 4.595 -0.443 RESID 567 (E): C 176.243 176.243 176.450 -0.207 RESID 567 (E): CA 56.906 56.906 57.217 -0.311 RESID 567 (E): CB 29.992 29.992 30.297 -0.305 RESID 567 (E): H 8.349 8.349 8.265 0.084 RESID 568 (N): N 118.761 118.761 118.298 0.463 RESID 568 (N): HA 4.712 4.712 4.532 0.180 RESID 568 (N): C 174.551 174.551 174.441 0.110 RESID 568 (N): CA 53.193 53.193 52.655 0.538 RESID 568 (N): CB 39.327 39.327 38.206 1.121 RESID 568 (N): H 8.397 8.397 8.333 0.064 N HA C CA CB H RESID 451 (S): -3.104 -0.010 -0.766 0.347 1.823 0.274 RESID 452 (G): -3.472 ----- -0.183 -1.272 ----- -0.181 RESID 453 (S): 2.132 -0.120 0.069 0.990 -0.324 0.344 RESID 454 (V): -1.061 0.560 -0.019 -0.065 -0.966 0.361 RESID 455 (S): 4.706 -0.271 1.426 -1.366 -0.857 0.296 RESID 456 (I): -5.962 -0.077 0.055 -0.674 0.689 -0.554 RESID 457 (E): -0.048 -0.104 -1.147 -1.974 -1.082 -0.303 RESID 458 (E): 0.442 -0.538 -0.332 1.820 -2.335 -0.541 RESID 459 (I): 2.597 -0.259 -0.194 0.012 -1.579 -0.121 RESID 460 (D): -0.224 0.107 0.659 0.187 0.598 -0.799 RESID 461 (L): 8.606 0.008 -0.576 -0.174 -0.249 0.510 RESID 462 (E): -3.111 -0.216 -0.037 -1.070 -1.733 -0.481 RESID 463 (G): -0.892 ----- 0.254 1.919 ----- -0.774 RESID 464 (K): 0.161 0.099 2.105 3.070 -0.477 1.394 RESID 465 (F): -3.951 0.296 1.252 1.372 -0.481 -0.320 RESID 466 (V): -0.412 -0.559 -1.765 1.438 1.815 -1.104 RESID 467 (Q): -1.207 0.681 0.214 -0.962 5.291 -0.174 RESID 468 (L): -7.012 0.435 1.301 -1.421 -0.383 -0.167 RESID 469 (K): -7.207 0.007 -1.229 0.512 2.394 -0.433 RESID 470 (N): -1.070 0.066 0.068 -1.440 -2.451 -0.335 RESID 471 (N): -0.577 -0.232 0.302 1.291 -0.680 0.195 RESID 472 (S): -0.258 0.190 -1.991 -0.622 1.278 0.452 RESID 473 (D): -5.213 -0.040 -0.951 -2.417 -0.540 -0.457 RESID 474 (K): 1.843 0.083 0.431 -0.223 1.025 0.901 RESID 475 (D): 6.718 -0.394 -0.966 0.764 0.550 0.350 RESID 476 (Q): -4.636 0.159 -1.687 -1.887 2.116 -0.267 RESID 477 (S): -0.378 0.022 0.786 0.002 0.322 0.049 RESID 478 (L): 1.414 -1.696 -0.301 -2.589 -1.675 0.246 RESID 479 (G): -1.153 ----- 1.166 2.273 ----- -0.991 RESID 480 (N): -2.839 -0.336 -0.381 1.472 -1.615 -1.190 RESID 481 (W): 4.441 -0.667 0.024 1.618 -3.197 1.217 RESID 482 (R): 0.693 0.687 1.151 -1.183 0.877 -0.123 RESID 483 (I): -4.610 -0.127 -0.150 -0.181 1.544 0.206 RESID 484 (K): -3.090 0.408 -0.956 -1.702 0.979 0.879 RESID 485 (R): 3.746 0.397 -0.012 -1.843 ----- 0.403 RESID 486 (Q): 2.483 -0.216 -0.055 0.492 1.927 0.414 RESID 487 (V): 2.005 -0.215 -1.964 0.527 -0.108 0.066 RESID 488 (L): 4.552 -0.140 -0.379 -0.776 -0.314 0.121 RESID 489 (E): 1.571 -0.196 -0.688 0.655 -1.326 0.561 RESID 490 (G): 1.548 ----- -0.364 -0.499 ----- 0.319 RESID 491 (E): -2.662 0.121 0.103 -0.226 1.958 0.031 RESID 492 (E): -1.835 -0.111 -0.436 0.864 2.836 0.012 RESID 493 (I): 2.279 0.102 0.596 0.780 0.265 0.498 RESID 494 (A): -0.680 0.581 -1.168 -0.098 0.716 0.571 RESID 495 (Y): -0.161 -0.405 -0.954 -0.006 2.084 -0.114 RESID 496 (K): 1.430 0.777 0.169 -1.747 1.551 -0.269 RESID 497 (F): 4.662 -0.329 2.568 2.206 0.273 0.602 RESID 498 (T): 4.732 -0.328 ----- 2.001 -1.744 0.434 RESID 499 (P): ----- -0.505 0.348 1.150 0.845 ----- RESID 500 (K): -1.409 0.258 -0.367 -1.992 0.078 0.069 RESID 501 (Y): 0.189 -0.619 0.820 2.845 -0.341 -0.266 RESID 502 (I): 1.292 -0.483 -0.685 -0.357 0.055 -0.728 RESID 503 (L): -0.412 -0.083 0.423 -1.243 -1.478 0.216 RESID 504 (R): 4.460 -0.410 -0.451 1.040 -0.328 0.303 RESID 505 (A): -1.734 -0.762 0.305 0.508 0.729 0.051 RESID 506 (G): 0.449 ----- -0.723 1.436 ----- -1.429 RESID 507 (Q): -3.193 -0.180 -1.069 -0.499 0.251 0.379 RESID 508 (M): 3.878 0.300 1.718 -0.652 0.723 0.004 RESID 509 (V): -2.652 0.172 -2.228 -0.515 -1.574 -0.299 RESID 510 (T): -1.970 -0.249 -1.905 0.242 0.250 -0.422 RESID 511 (V): -1.374 0.041 0.957 -1.693 -0.122 -0.059 RESID 512 (W): 1.895 -0.151 1.160 -0.447 -0.492 0.547 RESID 513 (A): 3.517 -0.526 1.201 1.974 -2.764 0.387 RESID 514 (A): 2.587 -0.113 0.815 0.175 -0.479 0.180 RESID 515 (G): -1.836 ----- -0.628 0.077 ----- 0.314 RESID 516 (A): -2.214 0.056 -0.571 0.529 1.521 -0.452 RESID 517 (G): -1.881 ----- -1.381 0.605 ----- 0.140 RESID 518 (V): 2.111 -0.401 -0.407 0.003 0.787 -0.198 RESID 519 (A): -0.135 -0.078 0.082 -0.500 0.307 -0.247 RESID 520 (H): -1.853 -0.329 1.408 2.593 2.384 -0.493 RESID 521 (S): -2.405 -0.075 ----- 0.027 -1.092 0.364 RESID 522 (P): ----- -0.826 ----- -0.061 -0.518 ----- RESID 523 (P): ----- -0.058 -0.442 -0.103 2.811 ----- RESID 524 (S): 0.917 0.295 0.378 0.305 0.488 0.192 RESID 525 (T): 3.550 -0.244 -0.912 0.571 -0.131 -0.224 RESID 526 (L): -1.725 0.165 0.424 -2.126 -0.161 0.571 RESID 527 (V): 2.548 0.364 0.840 -0.027 0.845 2.641 RESID 528 (W): 1.192 0.628 -1.405 -1.993 -0.108 0.534 RESID 529 (K): -2.345 -0.285 0.267 0.986 -0.708 0.119 RESID 530 (G): -1.824 ----- -1.387 0.329 ----- -0.154 RESID 531 (Q): -0.234 -0.250 ----- -0.857 -1.038 -0.439 RESID 532 (S): 0.360 -0.506 -1.564 0.435 -0.372 0.031 RESID 533 (S): -8.124 -0.099 -0.477 -2.280 1.141 -0.907 RESID 534 (W): 4.761 -0.120 0.361 2.955 -0.146 1.863 RESID 535 (G): 1.051 ----- -1.776 -0.716 ----- -0.300 RESID 536 (T): -3.388 -0.303 -1.093 -3.180 0.364 0.317 RESID 537 (G): -5.253 ----- -0.346 -0.471 ----- -0.411 RESID 538 (E): -0.469 -0.134 0.550 0.547 -0.469 -0.078 RESID 539 (S): -2.406 0.380 1.036 -0.764 -0.429 -0.317 RESID 540 (F): -1.074 -0.264 2.634 0.975 -1.356 0.243 RESID 542 (T): ----- 0.610 -1.701 -1.345 2.076 ----- RESID 543 (V): -3.892 0.544 -1.001 -1.348 2.829 0.810 RESID 544 (L): -0.794 0.252 -1.155 -0.765 2.268 0.646 RESID 545 (V): -0.491 0.309 0.580 -1.281 0.007 0.610 RESID 546 (N): -2.388 -1.003 1.023 -0.621 -2.963 0.219 RESID 547 (A): -2.278 -0.211 -0.250 0.057 -0.220 -1.449 RESID 548 (D): -1.870 0.227 -1.265 -0.890 0.525 -0.971 RESID 549 (G): 0.771 ----- 0.062 0.783 ----- 0.092 RESID 550 (E): -0.745 -0.082 -0.428 -1.455 -0.023 -0.196 RESID 551 (E): -1.647 0.005 0.394 0.061 -0.278 -0.015 RESID 552 (V): -1.033 0.397 0.502 -1.597 0.617 0.759 RESID 553 (A): 1.470 0.221 0.167 2.008 0.245 0.022 RESID 554 (M): -1.984 0.645 0.003 -0.894 -0.608 0.332 RESID 555 (R): -5.100 0.184 ----- 0.806 1.580 0.139 RESID 556 (T): ----- 0.205 -1.263 -1.800 1.545 ----- RESID 557 (V): -3.887 0.111 -0.060 0.251 0.919 -0.056 RESID 558 (K): -2.115 0.488 -0.252 0.216 1.554 -0.201 RESID 559 (K): -0.812 -0.031 -0.621 -0.263 1.306 0.567 RESID 560 (S): -3.857 0.069 -0.164 -1.388 0.161 -0.049 RESID 561 (S): 6.376 -0.130 1.705 1.546 -0.578 0.922 RESID 562 (V): 3.936 -0.447 0.774 0.522 -0.246 -0.350 RESID 563 (M): 2.971 -0.293 0.576 -0.143 -1.117 0.621 RESID 564 (R): 1.987 0.145 1.841 -0.458 -0.318 -0.165 RESID 565 (E): -2.013 -0.475 0.237 0.919 -0.866 -0.104 RESID 566 (N): -3.374 -0.265 -0.419 -0.680 -0.397 -0.557 RESID 567 (E): -0.073 -0.443 -0.207 -0.311 -0.305 0.084 RESID 568 (N): 0.463 0.180 0.110 0.538 1.121 0.064 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 113 Average Difference: 0.361 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 129 Average Difference: 0.018 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 113 Average Difference: 0.081 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 118 Average Difference: 0.057 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 106 Average Difference: -0.159 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 113 Average Difference: -0.054 +/- 0.590 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 127.122 -1.942 RESID 450 (A): HA 4.706 4.706 4.579 0.127 RESID 450 (A): C 177.226 177.226 176.668 0.558 RESID 450 (A): CA 52.757 52.757 51.989 0.768 RESID 450 (A): CB 20.411 20.411 18.636 1.775 RESID 450 (A): H 8.484 8.484 8.439 0.045 RESID 451 (S): N 115.714 115.714 116.857 -1.143 RESID 451 (S): HA 4.513 4.513 4.473 0.040 RESID 451 (S): C 174.742 174.742 174.935 -0.193 RESID 451 (S): CA 58.516 58.516 57.188 1.328 RESID 451 (S): CB 64.159 64.159 64.371 -0.212 RESID 451 (S): H 8.487 8.487 7.802 0.685 RESID 452 (G): N 111.509 111.509 114.094 -2.585 RESID 452 (G): C 174.401 174.401 175.073 -0.672 RESID 452 (G): CA 45.059 45.059 45.522 -0.463 RESID 452 (G): H 8.198 8.198 8.655 -0.457 RESID 453 (S): N 116.191 116.191 115.252 0.939 RESID 453 (S): HA 4.364 4.364 4.391 -0.027 RESID 453 (S): C 173.432 173.432 174.168 -0.736 RESID 453 (S): CA 59.744 59.744 60.383 -0.639 RESID 453 (S): CB 64.335 64.335 63.700 0.635 RESID 453 (S): H 8.494 8.494 8.499 -0.005 RESID 454 (V): N 121.656 121.656 117.569 4.087 RESID 454 (V): HA 5.035 5.035 4.509 0.526 RESID 454 (V): C 174.606 174.606 174.794 -0.188 RESID 454 (V): CA 61.055 61.055 60.203 0.852 RESID 454 (V): CB 32.503 32.503 34.364 -1.861 RESID 454 (V): H 7.830 7.830 7.691 0.139 RESID 455 (S): N 119.323 119.323 117.024 2.299 RESID 455 (S): HA 4.672 4.672 4.905 -0.233 RESID 455 (S): C 174.426 174.426 173.223 1.203 RESID 455 (S): CA 55.268 55.268 55.239 0.029 RESID 455 (S): CB 65.162 65.162 65.913 -0.751 RESID 455 (S): H 9.065 9.065 8.679 0.386 RESID 456 (I): N 119.468 119.468 124.924 -5.456 RESID 456 (I): HA 4.180 4.180 4.028 0.152 RESID 456 (I): C 175.506 175.506 175.235 0.271 RESID 456 (I): CA 61.328 61.328 62.373 -1.045 RESID 456 (I): CB 37.962 37.962 37.394 0.568 RESID 456 (I): H 8.295 8.295 8.696 -0.401 RESID 457 (E): N 129.726 129.726 129.132 0.594 RESID 457 (E): HA 4.228 4.228 4.288 -0.060 RESID 457 (E): C 175.179 175.179 176.472 -1.293 RESID 457 (E): CA 55.432 55.432 57.635 -2.203 RESID 457 (E): CB 30.142 30.142 30.804 -0.662 RESID 457 (E): H 8.393 8.393 8.457 -0.064 RESID 458 (E): N 117.076 117.076 116.572 0.504 RESID 458 (E): HA 4.168 4.168 4.679 -0.511 RESID 458 (E): C 174.701 174.701 174.780 -0.079 RESID 458 (E): CA 56.906 56.906 55.022 1.884 RESID 458 (E): CB 31.848 31.848 34.082 -2.234 RESID 458 (E): H 7.489 7.489 7.865 -0.376 RESID 459 (I): N 122.183 122.183 118.838 3.345 RESID 459 (I): HA 3.764 3.764 3.916 -0.152 RESID 459 (I): C 174.169 174.169 174.494 -0.325 RESID 459 (I): CA 59.526 59.526 59.338 0.188 RESID 459 (I): CB 40.309 40.309 41.325 -1.016 RESID 459 (I): H 8.126 8.126 8.146 -0.020 RESID 460 (D): N 123.205 123.205 122.945 0.260 RESID 460 (D): HA 4.183 4.183 4.077 0.106 RESID 460 (D): C 178.318 178.318 177.790 0.528 RESID 460 (D): CA 53.930 53.930 54.024 -0.094 RESID 460 (D): CB 42.807 42.807 42.242 0.565 RESID 460 (D): H 6.704 6.704 7.499 -0.795 RESID 461 (L): N 128.551 128.551 122.389 6.162 RESID 461 (L): HA 4.064 4.064 4.068 -0.004 RESID 461 (L): C 177.513 177.513 177.660 -0.147 RESID 461 (L): CA 57.124 57.124 56.704 0.420 RESID 461 (L): CB 41.237 41.237 41.626 -0.389 RESID 461 (L): H 9.012 9.012 8.309 0.703 RESID 462 (E): N 115.101 115.101 116.902 -1.801 RESID 462 (E): HA 4.283 4.283 4.392 -0.109 RESID 462 (E): C 177.062 177.062 176.922 0.140 RESID 462 (E): CA 55.759 55.759 56.846 -1.087 RESID 462 (E): CB 29.569 29.569 31.085 -1.516 RESID 462 (E): H 7.588 7.588 8.276 -0.688 RESID 463 (G): N 106.299 106.299 106.777 -0.478 RESID 463 (G): C 174.824 174.824 175.219 -0.395 RESID 463 (G): CA 46.806 46.806 45.233 1.573 RESID 463 (G): H 7.372 7.372 8.208 -0.836 RESID 464 (K): N 118.744 118.744 119.151 -0.407 RESID 464 (K): HA 4.562 4.562 4.412 0.150 RESID 464 (K): C 177.076 177.076 175.213 1.863 RESID 464 (K): CA 59.963 59.963 57.953 2.010 RESID 464 (K): CB 33.111 33.111 33.310 -0.199 RESID 464 (K): H 9.547 9.547 8.348 1.199 RESID 465 (F): N 109.125 109.125 112.899 -3.774 RESID 465 (F): HA 5.514 5.514 5.326 0.188 RESID 465 (F): C 174.183 174.183 172.714 1.469 RESID 465 (F): CA 56.632 56.632 55.578 1.054 RESID 465 (F): CB 40.599 40.599 40.985 -0.386 RESID 465 (F): H 6.740 6.740 7.184 -0.444 RESID 466 (V): N 119.579 119.579 119.758 -0.179 RESID 466 (V): HA 3.709 3.709 4.152 -0.443 RESID 466 (V): C 172.668 172.668 174.352 -1.684 RESID 466 (V): CA 62.692 62.692 61.270 1.422 RESID 466 (V): CB 36.215 36.215 34.114 2.101 RESID 466 (V): H 7.628 7.628 8.984 -1.356 RESID 467 (Q): N 126.831 126.831 127.725 -0.894 RESID 467 (Q): HA 5.449 5.449 4.657 0.792 RESID 467 (Q): C 174.797 174.797 174.709 0.088 RESID 467 (Q): CA 54.121 54.121 54.847 -0.726 RESID 467 (Q): CB 34.623 34.623 28.886 5.737 RESID 467 (Q): H 8.392 8.392 8.271 0.121 RESID 468 (L): N 123.018 123.018 127.680 -4.662 RESID 468 (L): HA 5.422 5.422 5.083 0.339 RESID 468 (L): C 175.588 175.588 176.207 -0.619 RESID 468 (L): CA 52.702 52.702 53.827 -1.125 RESID 468 (L): CB 45.046 45.046 44.452 0.594 RESID 468 (L): H 9.103 9.103 8.685 0.418 RESID 469 (K): N 118.983 118.983 120.614 -1.631 RESID 469 (K): HA 4.852 4.852 4.671 0.181 RESID 469 (K): C 173.309 173.309 174.397 -1.088 RESID 469 (K): CA 54.994 54.994 54.547 0.447 RESID 469 (K): CB 38.246 38.246 36.491 1.755 RESID 469 (K): H 8.496 8.496 8.872 -0.376 RESID 470 (N): N 121.758 121.758 124.791 -3.033 RESID 470 (N): HA 4.788 4.788 4.721 0.067 RESID 470 (N): C 174.496 174.496 175.099 -0.603 RESID 470 (N): CA 51.119 51.119 52.514 -1.395 RESID 470 (N): CB 37.559 37.559 38.995 -1.436 RESID 470 (N): H 8.283 8.283 8.753 -0.470 RESID 471 (N): N 122.422 122.422 124.469 -2.047 RESID 471 (N): HA 4.588 4.588 4.651 -0.063 RESID 471 (N): C 174.810 174.810 175.482 -0.672 RESID 471 (N): CA 53.985 53.985 53.574 0.411 RESID 471 (N): CB 39.600 39.600 38.599 1.001 RESID 471 (N): H 8.681 8.681 8.412 0.269 RESID 472 (S): N 116.446 116.446 116.070 0.376 RESID 472 (S): HA 4.719 4.719 4.336 0.383 RESID 472 (S): C 172.804 172.804 175.224 -2.420 RESID 472 (S): CA 57.288 57.288 59.483 -2.195 RESID 472 (S): CB 66.241 66.241 64.162 2.079 RESID 472 (S): H 8.370 8.370 7.630 0.740 RESID 473 (D): N 117.706 117.706 121.868 -4.162 RESID 473 (D): HA 4.474 4.474 4.462 0.012 RESID 473 (D): C 175.343 175.343 175.493 -0.150 RESID 473 (D): CA 53.521 53.521 55.828 -2.307 RESID 473 (D): CB 40.322 40.322 41.198 -0.876 RESID 473 (D): H 8.254 8.254 8.607 -0.353 RESID 474 (K): N 120.209 120.209 116.633 3.576 RESID 474 (K): HA 4.569 4.569 4.435 0.134 RESID 474 (K): C 175.397 175.397 174.697 0.700 RESID 474 (K): CA 54.012 54.012 54.536 -0.524 RESID 474 (K): CB 35.383 35.383 33.818 1.565 RESID 474 (K): H 8.305 8.305 7.328 0.977 RESID 475 (D): N 124.993 124.993 120.794 4.199 RESID 475 (D): HA 3.975 3.975 4.504 -0.529 RESID 475 (D): C 174.810 174.810 175.891 -1.081 RESID 475 (D): CA 54.995 54.995 55.849 -0.854 RESID 475 (D): CB 40.364 40.364 40.255 0.109 RESID 475 (D): H 8.722 8.722 8.532 0.190 RESID 476 (Q): N 120.549 120.549 126.584 -6.035 RESID 476 (Q): HA 4.436 4.436 4.392 0.044 RESID 476 (Q): C 174.019 174.019 175.194 -1.175 RESID 476 (Q): CA 53.138 53.138 54.308 -1.170 RESID 476 (Q): CB 31.466 31.466 29.351 2.115 RESID 476 (Q): H 7.878 7.878 8.143 -0.265 RESID 477 (S): N 121.537 121.537 121.876 -0.339 RESID 477 (S): HA 4.229 4.229 4.268 -0.039 RESID 477 (S): C 174.565 174.565 173.796 0.769 RESID 477 (S): CA 58.706 58.706 58.215 0.491 RESID 477 (S): CB 62.965 62.965 63.091 -0.126 RESID 477 (S): H 8.748 8.748 8.667 0.081 RESID 478 (L): N 127.751 127.751 125.101 2.650 RESID 478 (L): HA 2.631 2.631 4.370 -1.739 RESID 478 (L): C 176.789 176.789 176.463 0.326 RESID 478 (L): CA 52.102 52.102 54.225 -2.123 RESID 478 (L): CB 42.343 42.343 43.858 -1.515 RESID 478 (L): H 7.856 7.856 7.719 0.137 RESID 479 (G): N 107.525 107.525 108.701 -1.176 RESID 479 (G): C 176.653 176.653 175.540 1.113 RESID 479 (G): CA 48.062 48.062 45.835 2.227 RESID 479 (G): H 7.728 7.728 8.756 -1.028 RESID 480 (N): N 117.059 117.059 119.802 -2.743 RESID 480 (N): HA 4.255 4.255 4.608 -0.353 RESID 480 (N): C 174.961 174.961 174.878 0.083 RESID 480 (N): CA 56.360 56.360 55.105 1.255 RESID 480 (N): CB 37.416 37.416 38.769 -1.353 RESID 480 (N): H 7.552 7.552 8.731 -1.179 RESID 481 (W): N 122.166 122.166 119.312 2.854 RESID 481 (W): HA 4.477 4.477 4.674 -0.197 RESID 481 (W): C 175.575 175.575 175.883 -0.308 RESID 481 (W): CA 58.762 58.762 58.161 0.601 RESID 481 (W): CB 28.041 28.041 29.988 -1.947 RESID 481 (W): H 8.914 8.914 8.167 0.747 RESID 482 (R): N 116.480 116.480 117.031 -0.551 RESID 482 (R): HA 5.968 5.968 5.203 0.765 RESID 482 (R): C 175.807 175.807 174.801 1.006 RESID 482 (R): CA 54.121 54.121 55.083 -0.962 RESID 482 (R): CB 35.124 35.124 33.787 1.337 RESID 482 (R): H 9.147 9.147 8.858 0.289 RESID 483 (I): N 119.579 119.579 123.907 -4.328 RESID 483 (I): HA 4.985 4.985 5.002 -0.017 RESID 483 (I): C 175.670 175.670 175.664 0.006 RESID 483 (I): CA 60.400 60.400 60.571 -0.171 RESID 483 (I): CB 40.227 40.227 40.014 0.213 RESID 483 (I): H 9.000 9.000 8.786 0.214 RESID 484 (K): N 124.737 124.737 126.563 -1.826 RESID 484 (K): HA 5.463 5.463 5.213 0.250 RESID 484 (K): C 175.575 175.575 175.870 -0.295 RESID 484 (K): CA 54.613 54.613 55.056 -0.443 RESID 484 (K): CB 35.041 35.041 33.994 1.047 RESID 484 (K): H 9.678 9.678 8.573 1.105 RESID 485 (R): N 124.090 124.090 126.361 -2.271 RESID 485 (R): HA 5.525 5.525 4.851 0.674 RESID 485 (R): C 174.155 174.155 175.401 -1.246 RESID 485 (R): CA 53.903 53.903 54.327 -0.424 RESID 485 (R): H 9.314 9.314 8.768 0.546 RESID 486 (Q): N 126.576 126.576 124.799 1.777 RESID 486 (Q): HA 4.842 4.842 4.588 0.254 RESID 486 (Q): C 174.991 174.991 174.753 0.238 RESID 486 (Q): CA 54.831 54.831 55.429 -0.598 RESID 486 (Q): CB 31.465 31.465 29.379 2.086 RESID 486 (Q): H 8.831 8.831 8.690 0.141 RESID 487 (V): N 126.712 126.712 124.063 2.649 RESID 487 (V): HA 4.266 4.266 4.288 -0.022 RESID 487 (V): C 175.916 175.916 177.437 -1.521 RESID 487 (V): CA 61.820 61.820 61.495 0.325 RESID 487 (V): CB 32.803 32.803 32.585 0.218 RESID 487 (V): H 8.786 8.786 8.506 0.280 RESID 488 (L): N 127.274 127.274 126.366 0.908 RESID 488 (L): HA 4.085 4.085 4.174 -0.089 RESID 488 (L): C 177.158 177.158 177.848 -0.690 RESID 488 (L): CA 56.906 56.906 57.757 -0.851 RESID 488 (L): CB 41.374 41.374 41.630 -0.256 RESID 488 (L): H 8.316 8.316 8.269 0.047 RESID 489 (E): N 119.647 119.647 118.799 0.848 RESID 489 (E): HA 4.112 4.112 4.206 -0.094 RESID 489 (E): C 176.230 176.230 177.194 -0.964 RESID 489 (E): CA 57.015 57.015 56.471 0.544 RESID 489 (E): CB 28.149 28.149 29.694 -1.545 RESID 489 (E): H 8.636 8.636 8.156 0.480 RESID 490 (G): N 108.819 108.819 107.353 1.466 RESID 490 (G): C 173.568 173.568 173.935 -0.367 RESID 490 (G): CA 44.773 44.773 44.621 0.152 RESID 490 (G): H 8.160 8.160 7.788 0.372 RESID 491 (E): N 121.009 121.009 121.468 -0.459 RESID 491 (E): HA 4.323 4.323 4.576 -0.253 RESID 491 (E): C 175.725 175.725 175.236 0.489 RESID 491 (E): CA 56.196 56.196 55.142 1.054 RESID 491 (E): CB 30.865 30.865 30.743 0.122 RESID 491 (E): H 8.320 8.320 7.950 0.370 RESID 492 (E): N 123.426 123.426 124.251 -0.825 RESID 492 (E): HA 5.054 5.054 4.978 0.076 RESID 492 (E): C 175.930 175.930 176.520 -0.590 RESID 492 (E): CA 55.650 55.650 55.347 0.303 RESID 492 (E): CB 32.312 32.312 29.015 3.297 RESID 492 (E): H 8.594 8.594 8.770 -0.176 RESID 493 (I): N 119.732 119.732 118.874 0.858 RESID 493 (I): HA 4.788 4.788 4.580 0.208 RESID 493 (I): C 174.647 174.647 174.715 -0.068 RESID 493 (I): CA 60.181 60.181 60.724 -0.543 RESID 493 (I): CB 41.183 41.183 39.758 1.425 RESID 493 (I): H 8.523 8.523 7.901 0.622 RESID 494 (A): N 122.166 122.166 124.696 -2.530 RESID 494 (A): HA 5.521 5.521 5.428 0.093 RESID 494 (A): C 174.606 174.606 176.022 -1.416 RESID 494 (A): CA 51.528 51.528 50.766 0.762 RESID 494 (A): CB 22.239 22.239 22.044 0.195 RESID 494 (A): H 8.741 8.741 8.089 0.652 RESID 495 (Y): N 126.729 126.729 125.734 0.995 RESID 495 (Y): HA 3.094 3.094 3.998 -0.904 RESID 495 (Y): C 173.036 173.036 173.266 -0.230 RESID 495 (Y): CA 56.905 56.905 55.853 1.052 RESID 495 (Y): CB 40.269 40.269 40.355 -0.085 RESID 495 (Y): H 8.462 8.462 8.744 -0.282 RESID 496 (K): N 128.108 128.108 126.935 1.173 RESID 496 (K): HA 4.822 4.822 4.432 0.390 RESID 496 (K): C 174.906 174.906 174.797 0.109 RESID 496 (K): CA 53.739 53.739 54.957 -1.218 RESID 496 (K): CB 34.782 34.782 33.196 1.586 RESID 496 (K): H 7.010 7.010 7.668 -0.658 RESID 497 (F): N 125.299 125.299 121.016 4.283 RESID 497 (F): HA 3.932 3.932 4.175 -0.243 RESID 497 (F): C 177.990 177.990 175.575 2.415 RESID 497 (F): CA 59.007 59.007 57.721 1.286 RESID 497 (F): CB 40.981 40.981 40.473 0.508 RESID 497 (F): H 8.509 8.509 8.249 0.260 RESID 498 (T): N 116.191 116.191 112.281 3.910 RESID 498 (T): HA 4.417 4.417 4.597 -0.180 RESID 498 (T): CA 60.855 60.855 59.830 1.025 RESID 498 (T): CB 68.019 68.019 69.238 -1.219 RESID 498 (T): H 8.688 8.688 8.408 0.280 RESID 499 (P): HA 3.948 3.948 4.702 -0.754 RESID 499 (P): C 177.444 177.444 177.305 0.139 RESID 499 (P): CA 66.077 66.077 64.618 1.459 RESID 499 (P): CB 32.776 32.776 31.885 0.891 RESID 500 (K): N 113.552 113.552 115.608 -2.056 RESID 500 (K): HA 4.385 4.385 4.164 0.221 RESID 500 (K): C 176.325 176.325 176.006 0.319 RESID 500 (K): CA 54.995 54.995 56.654 -1.659 RESID 500 (K): CB 31.793 31.793 32.007 -0.214 RESID 500 (K): H 8.016 8.016 8.268 -0.252 RESID 501 (Y): N 121.860 121.860 121.368 0.492 RESID 501 (Y): HA 3.730 3.730 4.478 -0.748 RESID 501 (Y): C 174.838 174.838 173.742 1.096 RESID 501 (Y): CA 62.310 62.310 58.845 3.465 RESID 501 (Y): CB 38.781 38.781 39.681 -0.900 RESID 501 (Y): H 7.460 7.460 7.711 -0.251 RESID 502 (I): N 129.487 129.487 125.979 3.508 RESID 502 (I): HA 3.928 3.928 4.426 -0.498 RESID 502 (I): C 172.968 172.968 173.567 -0.599 RESID 502 (I): CA 59.308 59.308 59.201 0.107 RESID 502 (I): CB 40.910 40.910 41.981 -1.071 RESID 502 (I): H 7.168 7.168 7.704 -0.536 RESID 503 (L): N 128.278 128.278 125.874 2.404 RESID 503 (L): HA 4.493 4.493 4.568 -0.075 RESID 503 (L): C 175.834 175.834 175.054 0.780 RESID 503 (L): CA 51.965 51.965 52.287 -0.322 RESID 503 (L): CB 42.548 42.548 45.847 -3.299 RESID 503 (L): H 8.483 8.483 8.473 0.010 RESID 504 (R): N 129.589 129.589 123.949 5.640 RESID 504 (R): HA 3.743 3.743 4.424 -0.681 RESID 504 (R): C 175.233 175.233 176.270 -1.037 RESID 504 (R): CA 56.851 56.851 55.670 1.181 RESID 504 (R): CB 30.292 30.292 30.856 -0.564 RESID 504 (R): H 8.673 8.673 8.327 0.346 RESID 505 (A): N 123.205 123.205 124.049 -0.844 RESID 505 (A): HA 3.522 3.522 4.218 -0.696 RESID 505 (A): C 178.441 178.441 178.225 0.216 RESID 505 (A): CA 53.794 53.794 52.931 0.863 RESID 505 (A): CB 18.910 18.910 18.425 0.485 RESID 505 (A): H 8.564 8.564 8.364 0.200 RESID 506 (G): N 112.241 112.241 111.603 0.638 RESID 506 (G): C 174.278 174.278 174.667 -0.389 RESID 506 (G): CA 46.725 46.725 45.373 1.352 RESID 506 (G): H 7.381 7.381 8.617 -1.236 RESID 507 (Q): N 117.382 117.382 119.068 -1.686 RESID 507 (Q): HA 4.364 4.364 4.628 -0.264 RESID 507 (Q): C 173.937 173.937 174.858 -0.921 RESID 507 (Q): CA 54.558 54.558 54.012 0.546 RESID 507 (Q): CB 30.073 30.073 29.888 0.185 RESID 507 (Q): H 7.996 7.996 7.582 0.414 RESID 508 (M): N 116.957 116.957 115.622 1.335 RESID 508 (M): HA 5.388 5.388 4.785 0.603 RESID 508 (M): C 175.807 175.807 174.040 1.767 RESID 508 (M): CA 54.067 54.067 54.392 -0.324 RESID 508 (M): CB 37.198 37.198 36.062 1.136 RESID 508 (M): H 8.092 8.092 8.536 -0.444 RESID 509 (V): N 119.340 119.340 120.918 -1.578 RESID 509 (V): HA 4.956 4.956 4.972 -0.016 RESID 509 (V): C 172.217 172.217 174.563 -2.346 RESID 509 (V): CA 59.471 59.471 60.460 -0.989 RESID 509 (V): CB 33.676 33.676 34.343 -0.666 RESID 509 (V): H 8.534 8.534 8.539 -0.005 RESID 510 (T): N 124.533 124.533 126.061 -1.528 RESID 510 (T): HA 4.586 4.586 4.787 -0.201 RESID 510 (T): C 172.215 172.215 174.254 -2.039 RESID 510 (T): CA 62.119 62.119 62.519 -0.400 RESID 510 (T): CB 69.407 69.407 68.813 0.594 RESID 510 (T): H 8.301 8.301 8.529 -0.228 RESID 511 (V): N 127.002 127.002 127.550 -0.548 RESID 511 (V): HA 4.596 4.596 4.652 -0.056 RESID 511 (V): C 176.667 176.667 175.716 0.951 RESID 511 (V): CA 61.382 61.382 61.719 -0.337 RESID 511 (V): CB 30.945 30.945 31.081 -0.136 RESID 511 (V): H 8.796 8.796 8.789 0.007 RESID 512 (W): N 131.479 131.479 129.506 1.973 RESID 512 (W): HA 5.338 5.338 5.366 -0.028 RESID 512 (W): C 176.885 176.885 175.322 1.563 RESID 512 (W): CA 56.442 56.442 57.070 -0.628 RESID 512 (W): CB 30.701 30.701 31.369 -0.668 RESID 512 (W): H 9.924 9.924 9.532 0.392 RESID 513 (A): N 123.954 123.954 120.669 3.285 RESID 513 (A): HA 4.308 4.308 4.595 -0.287 RESID 513 (A): C 178.140 178.140 178.420 -0.280 RESID 513 (A): CA 52.211 52.211 50.197 2.014 RESID 513 (A): CB 18.745 18.745 20.624 -1.879 RESID 513 (A): H 9.048 9.048 8.768 0.280 RESID 514 (A): N 125.146 125.146 124.546 0.600 RESID 514 (A): HA 3.951 3.951 4.045 -0.094 RESID 514 (A): C 179.519 179.519 179.002 0.517 RESID 514 (A): CA 54.804 54.804 54.874 -0.070 RESID 514 (A): CB 18.582 18.582 18.915 -0.333 RESID 514 (A): H 8.341 8.341 8.267 0.074 RESID 515 (G): N 103.388 103.388 105.106 -1.718 RESID 515 (G): C 174.674 174.674 174.686 -0.012 RESID 515 (G): CA 45.878 45.878 45.294 0.584 RESID 515 (G): H 7.996 7.996 7.834 0.162 RESID 516 (A): N 120.140 120.140 123.370 -3.230 RESID 516 (A): HA 4.344 4.344 4.471 -0.127 RESID 516 (A): C 177.690 177.690 178.019 -0.329 RESID 516 (A): CA 53.139 53.139 52.426 0.713 RESID 516 (A): CB 20.547 20.547 19.714 0.833 RESID 516 (A): H 7.474 7.474 7.544 -0.070 RESID 517 (G): N 105.720 105.720 106.594 -0.874 RESID 517 (G): C 173.650 173.650 174.532 -0.882 RESID 517 (G): CA 46.014 46.014 45.073 0.941 RESID 517 (G): H 7.779 7.779 7.858 -0.079 RESID 518 (V): N 121.537 121.537 120.596 0.941 RESID 518 (V): HA 3.585 3.585 3.950 -0.365 RESID 518 (V): C 174.851 174.851 175.510 -0.659 RESID 518 (V): CA 61.274 61.274 61.839 -0.565 RESID 518 (V): CB 33.376 33.376 32.292 1.084 RESID 518 (V): H 7.499 7.499 7.803 -0.304 RESID 519 (A): N 128.295 128.295 130.002 -1.707 RESID 519 (A): HA 4.192 4.192 4.358 -0.166 RESID 519 (A): C 176.680 176.680 176.667 0.013 RESID 519 (A): CA 51.283 51.283 51.433 -0.150 RESID 519 (A): CB 19.292 19.292 19.180 0.112 RESID 519 (A): H 7.960 7.960 8.078 -0.118 RESID 520 (H): N 122.643 122.643 124.602 -1.959 RESID 520 (H): HA 4.033 4.033 4.380 -0.347 RESID 520 (H): C 175.793 175.793 174.399 1.394 RESID 520 (H): CA 58.653 58.653 56.161 2.492 RESID 520 (H): CB 32.285 32.285 29.823 2.462 RESID 520 (H): H 8.394 8.394 8.913 -0.519 RESID 521 (S): N 121.247 121.247 123.619 -2.372 RESID 521 (S): HA 4.629 4.629 4.722 -0.093 RESID 521 (S): CA 55.843 55.843 55.833 0.010 RESID 521 (S): CB 62.367 62.367 63.489 -1.123 RESID 521 (S): H 8.569 8.569 8.286 0.283 RESID 522 (P): HA 4.002 4.002 4.678 -0.676 RESID 522 (P): CA 62.244 62.244 61.935 0.309 RESID 522 (P): CB 30.931 30.931 31.696 -0.765 RESID 523 (P): HA 4.672 4.672 4.621 0.051 RESID 523 (P): C 177.786 177.786 178.808 -1.022 RESID 523 (P): CA 64.003 64.003 64.169 -0.166 RESID 523 (P): CB 34.905 34.905 32.184 2.721 RESID 524 (S): N 117.212 117.212 116.396 0.816 RESID 524 (S): HA 4.678 4.678 4.528 0.150 RESID 524 (S): C 174.851 174.851 175.454 -0.603 RESID 524 (S): CA 61.874 61.874 61.622 0.252 RESID 524 (S): CB 64.057 64.057 63.125 0.932 RESID 524 (S): H 8.463 8.463 8.527 -0.064 RESID 525 (T): N 121.588 121.588 119.771 1.817 RESID 525 (T): HA 4.859 4.859 4.821 0.038 RESID 525 (T): C 172.094 172.094 173.497 -1.403 RESID 525 (T): CA 62.309 62.309 62.998 -0.689 RESID 525 (T): CB 70.281 70.281 68.022 2.259 RESID 525 (T): H 7.631 7.631 7.754 -0.123 RESID 526 (L): N 127.274 127.274 127.459 -0.185 RESID 526 (L): HA 5.131 5.131 5.014 0.117 RESID 526 (L): C 175.916 175.916 176.004 -0.088 RESID 526 (L): CA 52.075 52.075 54.353 -2.278 RESID 526 (L): CB 43.790 43.790 43.882 -0.092 RESID 526 (L): H 8.977 8.977 8.063 0.914 RESID 527 (V): N 124.056 124.056 119.177 4.879 RESID 527 (V): HA 4.869 4.869 4.615 0.254 RESID 527 (V): C 176.230 176.230 175.120 1.110 RESID 527 (V): CA 61.519 61.519 60.943 0.576 RESID 527 (V): CB 33.704 33.704 34.382 -0.678 RESID 527 (V): H 10.724 10.724 7.888 2.836 RESID 528 (W): N 132.586 132.586 131.143 1.443 RESID 528 (W): HA 4.965 4.965 4.137 0.828 RESID 528 (W): C 173.391 173.391 174.113 -0.722 RESID 528 (W): CA 53.303 53.303 54.704 -1.401 RESID 528 (W): CB 28.245 28.245 27.894 0.351 RESID 528 (W): H 9.400 9.400 8.621 0.779 RESID 529 (K): N 126.644 126.644 128.275 -1.631 RESID 529 (K): HA 3.839 3.839 4.077 -0.238 RESID 529 (K): C 177.581 177.581 177.256 0.325 RESID 529 (K): CA 58.543 58.543 57.254 1.290 RESID 529 (K): CB 32.176 32.176 32.851 -0.675 RESID 529 (K): H 8.153 8.153 7.822 0.331 RESID 530 (G): N 110.385 110.385 112.426 -2.041 RESID 530 (G): C 172.367 172.367 173.537 -1.170 RESID 530 (G): CA 45.278 45.278 44.810 0.467 RESID 530 (G): H 8.363 8.363 8.504 -0.141 RESID 531 (Q): N 121.162 121.162 120.056 1.106 RESID 531 (Q): HA 3.972 3.972 4.220 -0.248 RESID 531 (Q): CA 52.620 52.620 53.273 -0.653 RESID 531 (Q): CB 27.595 27.595 28.780 -1.185 RESID 531 (Q): H 6.815 6.815 7.093 -0.278 RESID 532 (S): N 122.728 122.728 121.741 0.987 RESID 532 (S): HA 3.866 3.866 4.327 -0.461 RESID 532 (S): C 174.537 174.537 175.370 -0.833 RESID 532 (S): CA 61.983 61.983 61.563 0.420 RESID 532 (S): CB 62.802 62.802 63.328 -0.526 RESID 532 (S): H 8.662 8.662 8.693 -0.031 RESID 533 (S): N 110.811 110.811 116.207 -5.396 RESID 533 (S): HA 4.240 4.240 4.403 -0.163 RESID 533 (S): C 174.087 174.087 174.583 -0.496 RESID 533 (S): CA 56.633 56.633 59.025 -2.392 RESID 533 (S): CB 64.658 64.658 63.529 1.129 RESID 533 (S): H 7.134 7.134 8.108 -0.974 RESID 534 (W): N 126.133 126.133 117.451 8.682 RESID 534 (W): HA 4.098 4.098 4.281 -0.183 RESID 534 (W): C 176.066 176.066 174.798 1.268 RESID 534 (W): CA 60.127 60.127 56.951 3.176 RESID 534 (W): CB 28.764 28.764 29.109 -0.345 RESID 534 (W): H 9.764 9.764 8.015 1.749 RESID 535 (G): N 105.907 105.907 104.357 1.550 RESID 535 (G): C 172.217 172.217 172.981 -0.764 RESID 535 (G): CA 44.240 44.240 44.965 -0.725 RESID 535 (G): H 8.095 8.095 7.979 0.116 RESID 536 (T): N 111.253 111.253 114.995 -3.742 RESID 536 (T): HA 3.859 3.859 3.361 0.498 RESID 536 (T): C 172.872 172.872 172.685 0.187 RESID 536 (T): CA 59.635 59.635 60.421 -0.786 RESID 536 (T): CB 70.526 70.526 69.955 0.571 RESID 536 (T): H 7.913 7.913 8.027 -0.114 RESID 537 (G): N 107.712 107.712 110.711 -2.999 RESID 537 (G): C 172.709 172.709 173.554 -0.845 RESID 537 (G): CA 45.166 45.166 45.246 -0.080 RESID 537 (G): H 7.533 7.533 8.196 -0.663 RESID 538 (E): N 118.864 118.864 120.500 -1.636 RESID 538 (E): HA 4.136 4.136 4.130 0.006 RESID 538 (E): C 176.353 176.353 175.433 0.920 RESID 538 (E): CA 58.352 58.352 58.783 -0.431 RESID 538 (E): CB 30.156 30.156 30.404 -0.248 RESID 538 (E): H 8.558 8.558 8.775 -0.217 RESID 539 (S): N 110.419 110.419 111.517 -1.098 RESID 539 (S): HA 4.963 4.963 4.898 0.065 RESID 539 (S): C 173.787 173.787 172.798 0.989 RESID 539 (S): CA 57.125 57.125 57.413 -0.288 RESID 539 (S): CB 64.439 64.439 64.962 -0.523 RESID 539 (S): H 7.620 7.620 7.780 -0.160 RESID 540 (F): N 118.778 118.778 118.681 0.097 RESID 540 (F): HA 5.081 5.081 5.432 -0.351 RESID 540 (F): C 176.052 176.052 173.211 2.841 RESID 540 (F): CA 56.789 56.789 56.502 0.287 RESID 540 (F): CB 40.760 40.760 42.671 -1.911 RESID 540 (F): H 8.318 8.318 8.568 -0.250 RESID 542 (T): HA 5.468 5.468 5.102 0.366 RESID 542 (T): C 172.381 172.381 173.801 -1.420 RESID 542 (T): CA 61.818 61.818 62.143 -0.325 RESID 542 (T): CB 70.990 70.990 69.969 1.021 RESID 543 (V): N 124.771 124.771 124.826 -0.055 RESID 543 (V): HA 4.864 4.864 4.616 0.248 RESID 543 (V): C 173.132 173.132 174.105 -0.973 RESID 543 (V): CA 60.099 60.099 60.519 -0.420 RESID 543 (V): CB 36.433 36.433 35.495 0.938 RESID 543 (V): H 9.380 9.380 8.657 0.723 RESID 544 (L): N 128.789 128.789 127.849 0.940 RESID 544 (L): HA 5.320 5.320 4.970 0.350 RESID 544 (L): C 174.237 174.237 174.747 -0.510 RESID 544 (L): CA 53.193 53.193 53.817 -0.624 RESID 544 (L): CB 45.879 45.879 44.929 0.950 RESID 544 (L): H 8.948 8.948 8.759 0.189 RESID 545 (V): N 127.002 127.002 127.047 -0.045 RESID 545 (V): HA 4.854 4.854 4.696 0.158 RESID 545 (V): C 175.206 175.206 175.299 -0.093 RESID 545 (V): CA 59.334 59.334 60.483 -1.149 RESID 545 (V): CB 34.495 34.495 33.847 0.648 RESID 545 (V): H 9.564 9.564 9.037 0.527 RESID 546 (N): N 121.179 121.179 121.793 -0.614 RESID 546 (N): HA 2.897 2.897 3.771 -0.874 RESID 546 (N): C 176.885 176.885 174.956 1.929 RESID 546 (N): CA 50.409 50.409 50.964 -0.555 RESID 546 (N): CB 36.639 36.639 40.007 -3.368 RESID 546 (N): H 8.016 8.016 7.802 0.214 RESID 547 (A): N 119.834 119.834 120.445 -0.611 RESID 547 (A): HA 3.866 3.866 3.988 -0.122 RESID 547 (A): C 177.772 177.772 178.591 -0.819 RESID 547 (A): CA 54.504 54.504 54.502 0.002 RESID 547 (A): CB 18.200 18.200 18.596 -0.396 RESID 547 (A): H 6.444 6.444 8.166 -1.722 RESID 548 (D): N 115.646 115.646 118.382 -2.736 RESID 548 (D): HA 4.644 4.644 4.336 0.308 RESID 548 (D): C 176.052 176.052 177.285 -1.233 RESID 548 (D): CA 54.067 54.067 55.932 -1.865 RESID 548 (D): CB 41.674 41.674 41.377 0.297 RESID 548 (D): H 7.181 7.181 8.120 -0.939 RESID 549 (G): N 107.167 107.167 104.976 2.191 RESID 549 (G): C 173.841 173.841 174.131 -0.290 RESID 549 (G): CA 45.455 45.455 44.666 0.790 RESID 549 (G): H 7.738 7.738 8.165 -0.427 RESID 550 (E): N 121.196 121.196 120.916 0.280 RESID 550 (E): HA 4.112 4.112 4.226 -0.115 RESID 550 (E): C 175.588 175.588 175.709 -0.121 RESID 550 (E): CA 54.831 54.831 55.727 -0.896 RESID 550 (E): CB 29.937 29.937 30.230 -0.293 RESID 550 (E): H 7.587 7.587 7.700 -0.113 RESID 551 (E): N 123.886 123.886 123.909 -0.023 RESID 551 (E): HA 4.276 4.276 4.279 -0.003 RESID 551 (E): C 176.817 176.817 176.494 0.323 RESID 551 (E): CA 56.796 56.796 56.861 -0.065 RESID 551 (E): CB 28.955 28.955 29.005 -0.050 RESID 551 (E): H 8.697 8.697 8.705 -0.008 RESID 552 (V): N 120.055 120.055 120.245 -0.190 RESID 552 (V): HA 4.364 4.364 4.090 0.274 RESID 552 (V): C 175.998 175.998 175.432 0.566 RESID 552 (V): CA 61.655 61.655 62.567 -0.912 RESID 552 (V): CB 33.049 33.049 32.628 0.421 RESID 552 (V): H 8.845 8.845 8.146 0.699 RESID 553 (A): N 122.098 122.098 121.274 0.824 RESID 553 (A): HA 4.890 4.890 4.747 0.143 RESID 553 (A): C 175.261 175.261 175.263 -0.002 RESID 553 (A): CA 52.757 52.757 51.772 0.985 RESID 553 (A): CB 22.267 22.267 21.922 0.345 RESID 553 (A): H 7.788 7.788 7.615 0.173 RESID 554 (M): N 118.217 118.217 120.507 -2.290 RESID 554 (M): HA 5.286 5.286 5.328 -0.042 RESID 554 (M): C 174.428 174.428 174.207 0.221 RESID 554 (M): CA 55.104 55.104 55.805 -0.701 RESID 554 (M): CB 35.342 35.342 36.347 -1.005 RESID 554 (M): H 8.693 8.693 8.592 0.101 RESID 555 (R): N 122.132 122.132 126.304 -4.172 RESID 555 (R): HA 4.900 4.900 4.791 0.109 RESID 555 (R): CA 56.388 56.388 55.920 0.468 RESID 555 (R): CB 34.378 34.378 34.203 0.175 RESID 555 (R): H 8.919 8.919 9.164 -0.245 RESID 556 (T): HA 4.685 4.685 4.291 0.394 RESID 556 (T): C 172.436 172.436 173.298 -0.862 RESID 556 (T): CA 61.382 61.382 61.944 -0.562 RESID 556 (T): CB 70.444 70.444 69.690 0.754 RESID 557 (V): N 124.976 124.976 125.125 -0.149 RESID 557 (V): HA 4.146 4.146 4.217 -0.071 RESID 557 (V): C 173.937 173.937 173.169 0.768 RESID 557 (V): CA 61.109 61.109 60.065 1.044 RESID 557 (V): CB 33.759 33.759 34.537 -0.778 RESID 557 (V): H 8.127 8.127 8.734 -0.607 RESID 558 (K): N 125.384 125.384 129.220 -3.836 RESID 558 (K): HA 4.706 4.706 4.413 0.293 RESID 558 (K): C 175.534 175.534 175.842 -0.308 RESID 558 (K): CA 54.886 54.886 54.497 0.389 RESID 558 (K): CB 34.673 34.673 32.871 1.802 RESID 558 (K): H 8.289 8.289 8.374 -0.085 RESID 559 (K): N 124.005 124.005 127.990 -3.985 RESID 559 (K): HA 4.310 4.310 4.293 0.017 RESID 559 (K): C 176.571 176.571 177.088 -0.517 RESID 559 (K): CA 56.742 56.742 56.277 0.465 RESID 559 (K): CB 33.362 33.362 31.749 1.613 RESID 559 (K): H 8.461 8.461 8.246 0.215 RESID 560 (S): N 117.195 117.195 121.883 -4.688 RESID 560 (S): HA 4.384 4.384 4.340 0.044 RESID 560 (S): C 174.565 174.565 173.957 0.608 RESID 560 (S): CA 58.434 58.434 59.937 -1.503 RESID 560 (S): CB 63.812 63.812 63.537 0.275 RESID 560 (S): H 8.465 8.465 8.338 0.127 RESID 561 (S): N 118.149 118.149 113.666 4.483 RESID 561 (S): HA 4.412 4.412 4.212 0.200 RESID 561 (S): C 174.456 174.456 174.194 0.262 RESID 561 (S): CA 58.489 58.489 58.986 -0.497 RESID 561 (S): CB 63.811 63.811 63.327 0.484 RESID 561 (S): H 8.336 8.336 7.886 0.450 RESID 562 (V): N 121.332 121.332 120.505 0.827 RESID 562 (V): HA 4.035 4.035 4.041 -0.006 RESID 562 (V): C 176.066 176.066 176.101 -0.035 RESID 562 (V): CA 62.446 62.446 63.100 -0.654 RESID 562 (V): CB 32.394 32.394 31.767 0.627 RESID 562 (V): H 7.982 7.982 8.182 -0.200 RESID 563 (M): N 124.022 124.022 118.418 5.604 RESID 563 (M): HA 4.385 4.385 4.704 -0.319 RESID 563 (M): C 176.039 176.039 174.913 1.126 RESID 563 (M): CA 55.350 55.350 54.655 0.695 RESID 563 (M): CB 32.503 32.503 33.823 -1.320 RESID 563 (M): H 8.295 8.295 7.459 0.836 RESID 564 (R): N 122.677 122.677 120.910 1.767 RESID 564 (R): HA 4.262 4.262 4.408 -0.146 RESID 564 (R): C 176.298 176.298 175.884 0.414 RESID 564 (R): CA 56.087 56.087 56.030 0.057 RESID 564 (R): CB 30.702 30.702 31.414 -0.712 RESID 564 (R): H 8.295 8.295 8.398 -0.103 RESID 565 (E): N 121.945 121.945 122.690 -0.745 RESID 565 (E): HA 4.160 4.160 4.374 -0.214 RESID 565 (E): C 176.080 176.080 176.478 -0.398 RESID 565 (E): CA 56.906 56.906 55.716 1.190 RESID 565 (E): CB 29.774 29.774 29.964 -0.190 RESID 565 (E): H 8.470 8.470 8.588 -0.118 RESID 566 (N): N 118.761 118.761 124.083 -5.322 RESID 566 (N): HA 4.617 4.617 4.750 -0.133 RESID 566 (N): C 175.315 175.315 175.144 0.171 RESID 566 (N): CA 53.193 53.193 52.903 0.290 RESID 566 (N): CB 38.836 38.836 37.377 1.458 RESID 566 (N): H 8.341 8.341 8.783 -0.442 RESID 567 (E): N 121.349 121.349 122.859 -1.510 RESID 567 (E): HA 4.152 4.152 4.106 0.046 RESID 567 (E): C 176.243 176.243 176.860 -0.617 RESID 567 (E): CA 56.906 56.906 58.875 -1.969 RESID 567 (E): CB 29.992 29.992 30.047 -0.055 RESID 567 (E): H 8.349 8.349 7.865 0.484 RESID 568 (N): N 118.761 118.761 119.720 -0.959 RESID 568 (N): HA 4.712 4.712 4.831 -0.119 RESID 568 (N): C 174.551 174.551 174.617 -0.066 RESID 568 (N): CA 53.193 53.193 52.703 0.490 RESID 568 (N): CB 39.327 39.327 37.375 1.952 RESID 568 (N): H 8.397 8.397 8.436 -0.039 N HA C CA CB H RESID 451 (S): -1.143 0.040 -0.193 1.328 -0.212 0.685 RESID 452 (G): -2.585 ----- -0.672 -0.463 ----- -0.457 RESID 453 (S): 0.939 -0.027 -0.736 -0.639 0.635 -0.005 RESID 454 (V): 4.087 0.526 -0.188 0.852 -1.861 0.139 RESID 455 (S): 2.299 -0.233 1.203 0.029 -0.751 0.386 RESID 456 (I): -5.456 0.152 0.271 -1.045 0.568 -0.401 RESID 457 (E): 0.594 -0.060 -1.293 -2.203 -0.662 -0.064 RESID 458 (E): 0.504 -0.511 -0.079 1.884 -2.234 -0.376 RESID 459 (I): 3.345 -0.152 -0.325 0.188 -1.016 -0.020 RESID 460 (D): 0.260 0.106 0.528 -0.094 0.565 -0.795 RESID 461 (L): 6.162 -0.004 -0.147 0.420 -0.389 0.703 RESID 462 (E): -1.801 -0.109 0.140 -1.087 -1.516 -0.688 RESID 463 (G): -0.478 ----- -0.395 1.573 ----- -0.836 RESID 464 (K): -0.407 0.150 1.863 2.010 -0.199 1.199 RESID 465 (F): -3.774 0.188 1.469 1.054 -0.386 -0.444 RESID 466 (V): -0.179 -0.443 -1.684 1.422 2.101 -1.356 RESID 467 (Q): -0.894 0.792 0.088 -0.726 5.737 0.121 RESID 468 (L): -4.662 0.339 -0.619 -1.125 0.594 0.418 RESID 469 (K): -1.631 0.181 -1.088 0.447 1.755 -0.376 RESID 470 (N): -3.033 0.067 -0.603 -1.395 -1.436 -0.470 RESID 471 (N): -2.047 -0.063 -0.672 0.411 1.001 0.269 RESID 472 (S): 0.376 0.383 -2.420 -2.195 2.079 0.740 RESID 473 (D): -4.162 0.012 -0.150 -2.307 -0.876 -0.353 RESID 474 (K): 3.576 0.134 0.700 -0.524 1.565 0.977 RESID 475 (D): 4.199 -0.529 -1.081 -0.854 0.109 0.190 RESID 476 (Q): -6.035 0.044 -1.175 -1.170 2.115 -0.265 RESID 477 (S): -0.339 -0.039 0.769 0.491 -0.126 0.081 RESID 478 (L): 2.650 -1.739 0.326 -2.123 -1.515 0.137 RESID 479 (G): -1.176 ----- 1.113 2.227 ----- -1.028 RESID 480 (N): -2.743 -0.353 0.083 1.255 -1.353 -1.179 RESID 481 (W): 2.854 -0.197 -0.308 0.601 -1.947 0.747 RESID 482 (R): -0.551 0.765 1.006 -0.962 1.337 0.289 RESID 483 (I): -4.328 -0.017 0.006 -0.171 0.213 0.214 RESID 484 (K): -1.826 0.250 -0.295 -0.443 1.047 1.105 RESID 485 (R): -2.271 0.674 -1.246 -0.424 ----- 0.546 RESID 486 (Q): 1.777 0.254 0.238 -0.598 2.086 0.141 RESID 487 (V): 2.649 -0.022 -1.521 0.325 0.218 0.280 RESID 488 (L): 0.908 -0.089 -0.690 -0.851 -0.256 0.047 RESID 489 (E): 0.848 -0.094 -0.964 0.544 -1.545 0.480 RESID 490 (G): 1.466 ----- -0.367 0.152 ----- 0.372 RESID 491 (E): -0.459 -0.253 0.489 1.054 0.122 0.370 RESID 492 (E): -0.825 0.076 -0.590 0.303 3.297 -0.176 RESID 493 (I): 0.858 0.208 -0.068 -0.543 1.425 0.622 RESID 494 (A): -2.530 0.093 -1.416 0.762 0.195 0.652 RESID 495 (Y): 0.995 -0.904 -0.230 1.052 -0.085 -0.282 RESID 496 (K): 1.173 0.390 0.109 -1.218 1.586 -0.658 RESID 497 (F): 4.283 -0.243 2.415 1.286 0.508 0.260 RESID 498 (T): 3.910 -0.180 ----- 1.025 -1.219 0.280 RESID 499 (P): ----- -0.754 0.139 1.459 0.891 ----- RESID 500 (K): -2.056 0.221 0.319 -1.659 -0.214 -0.252 RESID 501 (Y): 0.492 -0.748 1.096 3.465 -0.900 -0.251 RESID 502 (I): 3.508 -0.498 -0.599 0.107 -1.071 -0.536 RESID 503 (L): 2.404 -0.075 0.780 -0.322 -3.299 0.010 RESID 504 (R): 5.640 -0.681 -1.037 1.181 -0.564 0.346 RESID 505 (A): -0.844 -0.696 0.216 0.863 0.485 0.200 RESID 506 (G): 0.638 ----- -0.389 1.352 ----- -1.236 RESID 507 (Q): -1.686 -0.264 -0.921 0.546 0.185 0.414 RESID 508 (M): 1.335 0.603 1.767 -0.324 1.136 -0.444 RESID 509 (V): -1.578 -0.016 -2.346 -0.989 -0.666 -0.005 RESID 510 (T): -1.528 -0.201 -2.039 -0.400 0.594 -0.228 RESID 511 (V): -0.548 -0.056 0.951 -0.337 -0.136 0.007 RESID 512 (W): 1.973 -0.028 1.563 -0.628 -0.668 0.392 RESID 513 (A): 3.285 -0.287 -0.280 2.014 -1.879 0.280 RESID 514 (A): 0.600 -0.094 0.517 -0.070 -0.333 0.074 RESID 515 (G): -1.718 ----- -0.012 0.584 ----- 0.162 RESID 516 (A): -3.230 -0.127 -0.329 0.713 0.833 -0.070 RESID 517 (G): -0.874 ----- -0.882 0.941 ----- -0.079 RESID 518 (V): 0.941 -0.365 -0.659 -0.565 1.084 -0.304 RESID 519 (A): -1.707 -0.166 0.013 -0.150 0.112 -0.118 RESID 520 (H): -1.959 -0.347 1.394 2.492 2.462 -0.519 RESID 521 (S): -2.372 -0.093 ----- 0.010 -1.123 0.283 RESID 522 (P): ----- -0.676 ----- 0.309 -0.765 ----- RESID 523 (P): ----- 0.051 -1.022 -0.166 2.721 ----- RESID 524 (S): 0.816 0.150 -0.603 0.252 0.932 -0.064 RESID 525 (T): 1.817 0.038 -1.403 -0.689 2.259 -0.123 RESID 526 (L): -0.185 0.117 -0.088 -2.278 -0.092 0.914 RESID 527 (V): 4.879 0.254 1.110 0.576 -0.678 2.836 RESID 528 (W): 1.443 0.828 -0.722 -1.401 0.351 0.779 RESID 529 (K): -1.631 -0.238 0.325 1.290 -0.675 0.331 RESID 530 (G): -2.041 ----- -1.170 0.467 ----- -0.141 RESID 531 (Q): 1.106 -0.248 ----- -0.653 -1.185 -0.278 RESID 532 (S): 0.987 -0.461 -0.833 0.420 -0.526 -0.031 RESID 533 (S): -5.396 -0.163 -0.496 -2.392 1.129 -0.974 RESID 534 (W): 8.682 -0.183 1.268 3.176 -0.345 1.749 RESID 535 (G): 1.550 ----- -0.764 -0.725 ----- 0.116 RESID 536 (T): -3.742 0.498 0.187 -0.786 0.571 -0.114 RESID 537 (G): -2.999 ----- -0.845 -0.080 ----- -0.663 RESID 538 (E): -1.636 0.006 0.920 -0.431 -0.248 -0.217 RESID 539 (S): -1.098 0.065 0.989 -0.288 -0.523 -0.160 RESID 540 (F): 0.097 -0.351 2.841 0.287 -1.911 -0.250 RESID 542 (T): ----- 0.366 -1.420 -0.325 1.021 ----- RESID 543 (V): -0.055 0.248 -0.973 -0.420 0.938 0.723 RESID 544 (L): 0.940 0.350 -0.510 -0.624 0.950 0.189 RESID 545 (V): -0.045 0.158 -0.093 -1.149 0.648 0.527 RESID 546 (N): -0.614 -0.874 1.929 -0.555 -3.368 0.214 RESID 547 (A): -0.611 -0.122 -0.819 0.002 -0.396 -1.722 RESID 548 (D): -2.736 0.308 -1.233 -1.865 0.297 -0.939 RESID 549 (G): 2.191 ----- -0.290 0.790 ----- -0.427 RESID 550 (E): 0.280 -0.115 -0.121 -0.896 -0.293 -0.113 RESID 551 (E): -0.023 -0.003 0.323 -0.065 -0.050 -0.008 RESID 552 (V): -0.190 0.274 0.566 -0.912 0.421 0.699 RESID 553 (A): 0.824 0.143 -0.002 0.985 0.345 0.173 RESID 554 (M): -2.290 -0.042 0.221 -0.701 -1.005 0.101 RESID 555 (R): -4.172 0.109 ----- 0.468 0.175 -0.245 RESID 556 (T): ----- 0.394 -0.862 -0.562 0.754 ----- RESID 557 (V): -0.149 -0.071 0.768 1.044 -0.778 -0.607 RESID 558 (K): -3.836 0.293 -0.308 0.389 1.802 -0.085 RESID 559 (K): -3.985 0.017 -0.517 0.465 1.613 0.215 RESID 560 (S): -4.688 0.044 0.608 -1.503 0.275 0.127 RESID 561 (S): 4.483 0.200 0.262 -0.497 0.484 0.450 RESID 562 (V): 0.827 -0.006 -0.035 -0.654 0.627 -0.200 RESID 563 (M): 5.604 -0.319 1.126 0.695 -1.320 0.836 RESID 564 (R): 1.767 -0.146 0.414 0.057 -0.712 -0.103 RESID 565 (E): -0.745 -0.214 -0.398 1.190 -0.190 -0.118 RESID 566 (N): -5.322 -0.133 0.171 0.290 1.458 -0.442 RESID 567 (E): -1.510 0.046 -0.617 -1.969 -0.055 0.484 RESID 568 (N): -0.959 -0.119 -0.066 0.490 1.952 -0.039 DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 113 Average Difference: 0.161 +/- 2.705 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 129 Average Difference: 0.004 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 113 Average Difference: 0.095 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 118 Average Difference: -0.014 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 106 Average Difference: -0.156 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 113 Average Difference: -0.034 +/- 0.604 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 130.132 -4.952 RESID 450 (A): HA 4.706 4.706 4.614 0.092 RESID 450 (A): C 177.226 177.226 176.584 0.642 RESID 450 (A): CA 52.757 52.757 50.984 1.773 RESID 450 (A): CB 20.411 20.411 18.862 1.549 RESID 450 (A): H 8.484 8.484 8.566 -0.082 RESID 451 (S): N 115.714 115.714 118.596 -2.882 RESID 451 (S): HA 4.513 4.513 4.388 0.125 RESID 451 (S): C 174.742 174.742 175.287 -0.545 RESID 451 (S): CA 58.516 58.516 58.702 -0.186 RESID 451 (S): CB 64.159 64.159 62.926 1.233 RESID 451 (S): H 8.487 8.487 7.764 0.723 RESID 452 (G): N 111.509 111.509 114.502 -2.993 RESID 452 (G): C 174.401 174.401 175.269 -0.868 RESID 452 (G): CA 45.059 45.059 46.029 -0.970 RESID 452 (G): H 8.198 8.198 8.773 -0.575 RESID 453 (S): N 116.191 116.191 114.912 1.279 RESID 453 (S): HA 4.364 4.364 4.448 -0.084 RESID 453 (S): C 173.432 173.432 174.497 -1.065 RESID 453 (S): CA 59.744 59.744 61.236 -1.492 RESID 453 (S): CB 64.335 64.335 64.528 -0.193 RESID 453 (S): H 8.494 8.494 7.970 0.524 RESID 454 (V): N 121.656 121.656 120.282 1.374 RESID 454 (V): HA 5.035 5.035 4.496 0.539 RESID 454 (V): C 174.606 174.606 174.897 -0.291 RESID 454 (V): CA 61.055 61.055 61.461 -0.406 RESID 454 (V): CB 32.503 32.503 34.789 -2.286 RESID 454 (V): H 7.830 7.830 8.130 -0.300 RESID 455 (S): N 119.323 119.323 119.802 -0.479 RESID 455 (S): HA 4.672 4.672 4.876 -0.204 RESID 455 (S): C 174.426 174.426 173.238 1.188 RESID 455 (S): CA 55.268 55.268 56.774 -1.506 RESID 455 (S): CB 65.162 65.162 66.408 -1.246 RESID 455 (S): H 9.065 9.065 8.856 0.209 RESID 456 (I): N 119.468 119.468 123.722 -4.254 RESID 456 (I): HA 4.180 4.180 4.022 0.158 RESID 456 (I): C 175.506 175.506 176.563 -1.057 RESID 456 (I): CA 61.328 61.328 62.115 -0.787 RESID 456 (I): CB 37.962 37.962 37.383 0.579 RESID 456 (I): H 8.295 8.295 8.733 -0.438 RESID 457 (E): N 129.726 129.726 130.490 -0.764 RESID 457 (E): HA 4.228 4.228 4.251 -0.023 RESID 457 (E): C 175.179 175.179 175.969 -0.790 RESID 457 (E): CA 55.432 55.432 57.891 -2.459 RESID 457 (E): CB 30.142 30.142 30.864 -0.722 RESID 457 (E): H 8.393 8.393 8.699 -0.306 RESID 458 (E): N 117.076 117.076 114.877 2.199 RESID 458 (E): HA 4.168 4.168 4.645 -0.477 RESID 458 (E): C 174.701 174.701 174.810 -0.109 RESID 458 (E): CA 56.906 56.906 54.857 2.049 RESID 458 (E): CB 31.848 31.848 34.120 -2.272 RESID 458 (E): H 7.489 7.489 7.895 -0.406 RESID 459 (I): N 122.183 122.183 119.091 3.092 RESID 459 (I): HA 3.764 3.764 4.029 -0.265 RESID 459 (I): C 174.169 174.169 174.430 -0.261 RESID 459 (I): CA 59.526 59.526 59.370 0.156 RESID 459 (I): CB 40.309 40.309 41.805 -1.496 RESID 459 (I): H 8.126 8.126 8.332 -0.206 RESID 460 (D): N 123.205 123.205 122.370 0.835 RESID 460 (D): HA 4.183 4.183 4.183 -0.000 RESID 460 (D): C 178.318 178.318 177.489 0.829 RESID 460 (D): CA 53.930 53.930 53.774 0.156 RESID 460 (D): CB 42.807 42.807 42.765 0.042 RESID 460 (D): H 6.704 6.704 7.541 -0.837 RESID 461 (L): N 128.551 128.551 120.379 8.172 RESID 461 (L): HA 4.064 4.064 4.183 -0.119 RESID 461 (L): C 177.513 177.513 176.991 0.522 RESID 461 (L): CA 57.124 57.124 57.219 -0.095 RESID 461 (L): CB 41.237 41.237 41.867 -0.630 RESID 461 (L): H 9.012 9.012 8.379 0.633 RESID 462 (E): N 115.101 115.101 116.816 -1.715 RESID 462 (E): HA 4.283 4.283 4.396 -0.113 RESID 462 (E): C 177.062 177.062 176.552 0.510 RESID 462 (E): CA 55.759 55.759 56.957 -1.198 RESID 462 (E): CB 29.569 29.569 31.336 -1.767 RESID 462 (E): H 7.588 7.588 8.109 -0.521 RESID 463 (G): N 106.299 106.299 106.124 0.175 RESID 463 (G): C 174.824 174.824 174.700 0.124 RESID 463 (G): CA 46.806 46.806 44.845 1.961 RESID 463 (G): H 7.372 7.372 8.247 -0.875 RESID 464 (K): N 118.744 118.744 118.737 0.007 RESID 464 (K): HA 4.562 4.562 4.403 0.159 RESID 464 (K): C 177.076 177.076 175.185 1.891 RESID 464 (K): CA 59.963 59.963 57.434 2.529 RESID 464 (K): CB 33.111 33.111 33.064 0.047 RESID 464 (K): H 9.547 9.547 7.892 1.655 RESID 465 (F): N 109.125 109.125 112.780 -3.655 RESID 465 (F): HA 5.514 5.514 5.121 0.393 RESID 465 (F): C 174.183 174.183 172.702 1.481 RESID 465 (F): CA 56.632 56.632 55.630 1.002 RESID 465 (F): CB 40.599 40.599 41.229 -0.630 RESID 465 (F): H 6.740 6.740 7.069 -0.329 RESID 466 (V): N 119.579 119.579 119.734 -0.155 RESID 466 (V): HA 3.709 3.709 4.081 -0.372 RESID 466 (V): C 172.668 172.668 174.037 -1.369 RESID 466 (V): CA 62.692 62.692 61.143 1.549 RESID 466 (V): CB 36.215 36.215 34.448 1.767 RESID 466 (V): H 7.628 7.628 8.561 -0.933 RESID 467 (Q): N 126.831 126.831 127.896 -1.065 RESID 467 (Q): HA 5.449 5.449 4.766 0.683 RESID 467 (Q): C 174.797 174.797 174.846 -0.049 RESID 467 (Q): CA 54.121 54.121 54.960 -0.839 RESID 467 (Q): CB 34.623 34.623 29.330 5.293 RESID 467 (Q): H 8.392 8.392 8.407 -0.015 RESID 468 (L): N 123.018 123.018 128.565 -5.547 RESID 468 (L): HA 5.422 5.422 5.055 0.367 RESID 468 (L): C 175.588 175.588 176.285 -0.697 RESID 468 (L): CA 52.702 52.702 54.317 -1.615 RESID 468 (L): CB 45.046 45.046 44.416 0.630 RESID 468 (L): H 9.103 9.103 8.965 0.138 RESID 469 (K): N 118.983 118.983 120.435 -1.452 RESID 469 (K): HA 4.852 4.852 4.669 0.183 RESID 469 (K): C 173.309 173.309 174.130 -0.821 RESID 469 (K): CA 54.994 54.994 54.870 0.124 RESID 469 (K): CB 38.246 38.246 36.095 2.151 RESID 469 (K): H 8.496 8.496 8.913 -0.417 RESID 470 (N): N 121.758 121.758 125.634 -3.876 RESID 470 (N): HA 4.788 4.788 4.903 -0.115 RESID 470 (N): C 174.496 174.496 174.933 -0.437 RESID 470 (N): CA 51.119 51.119 52.316 -1.197 RESID 470 (N): CB 37.559 37.559 39.274 -1.715 RESID 470 (N): H 8.283 8.283 8.596 -0.313 RESID 471 (N): N 122.422 122.422 123.085 -0.663 RESID 471 (N): HA 4.588 4.588 4.748 -0.160 RESID 471 (N): C 174.810 174.810 175.302 -0.492 RESID 471 (N): CA 53.985 53.985 52.416 1.569 RESID 471 (N): CB 39.600 39.600 38.085 1.515 RESID 471 (N): H 8.681 8.681 8.234 0.447 RESID 472 (S): N 116.446 116.446 117.150 -0.704 RESID 472 (S): HA 4.719 4.719 4.403 0.316 RESID 472 (S): C 172.804 172.804 174.849 -2.045 RESID 472 (S): CA 57.288 57.288 58.527 -1.239 RESID 472 (S): CB 66.241 66.241 64.553 1.688 RESID 472 (S): H 8.370 8.370 7.653 0.717 RESID 473 (D): N 117.706 117.706 121.583 -3.877 RESID 473 (D): HA 4.474 4.474 4.577 -0.103 RESID 473 (D): C 175.343 175.343 175.450 -0.107 RESID 473 (D): CA 53.521 53.521 56.038 -2.517 RESID 473 (D): CB 40.322 40.322 41.207 -0.885 RESID 473 (D): H 8.254 8.254 8.844 -0.590 RESID 474 (K): N 120.209 120.209 117.685 2.524 RESID 474 (K): HA 4.569 4.569 4.523 0.046 RESID 474 (K): C 175.397 175.397 174.796 0.601 RESID 474 (K): CA 54.012 54.012 54.645 -0.633 RESID 474 (K): CB 35.383 35.383 34.477 0.906 RESID 474 (K): H 8.305 8.305 7.559 0.746 RESID 475 (D): N 124.993 124.993 121.414 3.579 RESID 475 (D): HA 3.975 3.975 4.451 -0.476 RESID 475 (D): C 174.810 174.810 175.911 -1.101 RESID 475 (D): CA 54.995 54.995 55.251 -0.256 RESID 475 (D): CB 40.364 40.364 40.779 -0.415 RESID 475 (D): H 8.722 8.722 8.524 0.198 RESID 476 (Q): N 120.549 120.549 125.341 -4.792 RESID 476 (Q): HA 4.436 4.436 4.453 -0.017 RESID 476 (Q): C 174.019 174.019 175.316 -1.297 RESID 476 (Q): CA 53.138 53.138 54.267 -1.129 RESID 476 (Q): CB 31.466 31.466 29.328 2.138 RESID 476 (Q): H 7.878 7.878 8.089 -0.211 RESID 477 (S): N 121.537 121.537 122.158 -0.621 RESID 477 (S): HA 4.229 4.229 4.293 -0.064 RESID 477 (S): C 174.565 174.565 173.873 0.692 RESID 477 (S): CA 58.706 58.706 58.178 0.528 RESID 477 (S): CB 62.965 62.965 62.972 -0.007 RESID 477 (S): H 8.748 8.748 8.687 0.061 RESID 478 (L): N 127.751 127.751 125.120 2.631 RESID 478 (L): HA 2.631 2.631 4.306 -1.675 RESID 478 (L): C 176.789 176.789 176.666 0.123 RESID 478 (L): CA 52.102 52.102 54.293 -2.191 RESID 478 (L): CB 42.343 42.343 43.236 -0.893 RESID 478 (L): H 7.856 7.856 7.719 0.137 RESID 479 (G): N 107.525 107.525 107.316 0.209 RESID 479 (G): C 176.653 176.653 175.257 1.396 RESID 479 (G): CA 48.062 48.062 45.793 2.269 RESID 479 (G): H 7.728 7.728 8.710 -0.982 RESID 480 (N): N 117.059 117.059 119.645 -2.586 RESID 480 (N): HA 4.255 4.255 4.579 -0.324 RESID 480 (N): C 174.961 174.961 174.708 0.253 RESID 480 (N): CA 56.360 56.360 53.940 2.420 RESID 480 (N): CB 37.416 37.416 38.883 -1.467 RESID 480 (N): H 7.552 7.552 8.726 -1.174 RESID 481 (W): N 122.166 122.166 119.171 2.995 RESID 481 (W): HA 4.477 4.477 4.720 -0.243 RESID 481 (W): C 175.575 175.575 175.762 -0.187 RESID 481 (W): CA 58.762 58.762 57.776 0.986 RESID 481 (W): CB 28.041 28.041 29.811 -1.770 RESID 481 (W): H 8.914 8.914 8.039 0.875 RESID 482 (R): N 116.480 116.480 118.687 -2.207 RESID 482 (R): HA 5.968 5.968 5.234 0.734 RESID 482 (R): C 175.807 175.807 174.930 0.877 RESID 482 (R): CA 54.121 54.121 54.587 -0.467 RESID 482 (R): CB 35.124 35.124 34.148 0.976 RESID 482 (R): H 9.147 9.147 8.769 0.378 RESID 483 (I): N 119.579 119.579 125.219 -5.640 RESID 483 (I): HA 4.985 4.985 4.914 0.071 RESID 483 (I): C 175.670 175.670 175.965 -0.295 RESID 483 (I): CA 60.400 60.400 60.659 -0.259 RESID 483 (I): CB 40.227 40.227 38.304 1.923 RESID 483 (I): H 9.000 9.000 8.706 0.294 RESID 484 (K): N 124.737 124.737 128.680 -3.943 RESID 484 (K): HA 5.463 5.463 4.929 0.534 RESID 484 (K): C 175.575 175.575 176.346 -0.771 RESID 484 (K): CA 54.613 54.613 56.678 -2.065 RESID 484 (K): CB 35.041 35.041 33.779 1.262 RESID 484 (K): H 9.678 9.678 8.677 1.001 RESID 485 (R): N 124.090 124.090 122.814 1.276 RESID 485 (R): HA 5.525 5.525 4.635 0.890 RESID 485 (R): C 174.155 174.155 174.255 -0.100 RESID 485 (R): CA 53.903 53.903 54.892 -0.989 RESID 485 (R): H 9.314 9.314 8.765 0.549 RESID 486 (Q): N 126.576 126.576 125.434 1.142 RESID 486 (Q): HA 4.842 4.842 4.715 0.127 RESID 486 (Q): C 174.991 174.991 174.908 0.083 RESID 486 (Q): CA 54.831 54.831 55.173 -0.342 RESID 486 (Q): CB 31.465 31.465 29.416 2.049 RESID 486 (Q): H 8.831 8.831 8.455 0.376 RESID 487 (V): N 126.712 126.712 123.491 3.221 RESID 487 (V): HA 4.266 4.266 4.147 0.119 RESID 487 (V): C 175.916 175.916 178.094 -2.178 RESID 487 (V): CA 61.820 61.820 63.933 -2.113 RESID 487 (V): CB 32.803 32.803 32.161 0.642 RESID 487 (V): H 8.786 8.786 8.619 0.167 RESID 488 (L): N 127.274 127.274 124.603 2.671 RESID 488 (L): HA 4.085 4.085 4.111 -0.026 RESID 488 (L): C 177.158 177.158 177.658 -0.500 RESID 488 (L): CA 56.906 56.906 58.145 -1.239 RESID 488 (L): CB 41.374 41.374 41.409 -0.035 RESID 488 (L): H 8.316 8.316 8.440 -0.124 RESID 489 (E): N 119.647 119.647 116.424 3.223 RESID 489 (E): HA 4.112 4.112 4.234 -0.122 RESID 489 (E): C 176.230 176.230 177.330 -1.100 RESID 489 (E): CA 57.015 57.015 56.410 0.605 RESID 489 (E): CB 28.149 28.149 29.701 -1.552 RESID 489 (E): H 8.636 8.636 7.974 0.662 RESID 490 (G): N 108.819 108.819 109.032 -0.213 RESID 490 (G): C 173.568 173.568 173.515 0.053 RESID 490 (G): CA 44.773 44.773 44.724 0.049 RESID 490 (G): H 8.160 8.160 7.870 0.290 RESID 491 (E): N 121.009 121.009 122.859 -1.850 RESID 491 (E): HA 4.323 4.323 4.274 0.049 RESID 491 (E): C 175.725 175.725 175.669 0.056 RESID 491 (E): CA 56.196 56.196 57.030 -0.834 RESID 491 (E): CB 30.865 30.865 29.628 1.237 RESID 491 (E): H 8.320 8.320 8.593 -0.273 RESID 492 (E): N 123.426 123.426 123.283 0.143 RESID 492 (E): HA 5.054 5.054 5.600 -0.546 RESID 492 (E): C 175.930 175.930 176.051 -0.121 RESID 492 (E): CA 55.650 55.650 54.031 1.619 RESID 492 (E): CB 32.312 32.312 32.628 -0.316 RESID 492 (E): H 8.594 8.594 8.435 0.159 RESID 493 (I): N 119.732 119.732 115.615 4.117 RESID 493 (I): HA 4.788 4.788 4.806 -0.018 RESID 493 (I): C 174.647 174.647 174.159 0.488 RESID 493 (I): CA 60.181 60.181 59.358 0.823 RESID 493 (I): CB 41.183 41.183 41.696 -0.513 RESID 493 (I): H 8.523 8.523 8.235 0.288 RESID 494 (A): N 122.166 122.166 124.585 -2.419 RESID 494 (A): HA 5.521 5.521 5.082 0.439 RESID 494 (A): C 174.606 174.606 176.227 -1.621 RESID 494 (A): CA 51.528 51.528 51.012 0.516 RESID 494 (A): CB 22.239 22.239 20.696 1.543 RESID 494 (A): H 8.741 8.741 8.466 0.275 RESID 495 (Y): N 126.729 126.729 126.932 -0.203 RESID 495 (Y): HA 3.094 3.094 3.761 -0.667 RESID 495 (Y): C 173.036 173.036 173.792 -0.756 RESID 495 (Y): CA 56.905 56.905 56.415 0.490 RESID 495 (Y): CB 40.269 40.269 38.434 1.835 RESID 495 (Y): H 8.462 8.462 8.567 -0.105 RESID 496 (K): N 128.108 128.108 126.051 2.057 RESID 496 (K): HA 4.822 4.822 4.698 0.124 RESID 496 (K): C 174.906 174.906 174.921 -0.015 RESID 496 (K): CA 53.739 53.739 54.477 -0.738 RESID 496 (K): CB 34.782 34.782 33.594 1.188 RESID 496 (K): H 7.010 7.010 7.548 -0.538 RESID 497 (F): N 125.299 125.299 121.949 3.350 RESID 497 (F): HA 3.932 3.932 4.182 -0.250 RESID 497 (F): C 177.990 177.990 175.279 2.711 RESID 497 (F): CA 59.007 59.007 57.525 1.482 RESID 497 (F): CB 40.981 40.981 39.964 1.018 RESID 497 (F): H 8.509 8.509 8.201 0.308 RESID 498 (T): N 116.191 116.191 114.946 1.245 RESID 498 (T): HA 4.417 4.417 4.681 -0.264 RESID 498 (T): CA 60.855 60.855 58.138 2.717 RESID 498 (T): CB 68.019 68.019 70.147 -2.128 RESID 498 (T): H 8.688 8.688 8.287 0.401 RESID 499 (P): HA 3.948 3.948 4.434 -0.486 RESID 499 (P): C 177.444 177.444 177.508 -0.064 RESID 499 (P): CA 66.077 66.077 64.877 1.200 RESID 499 (P): CB 32.776 32.776 31.927 0.850 RESID 500 (K): N 113.552 113.552 116.895 -3.343 RESID 500 (K): HA 4.385 4.385 4.152 0.233 RESID 500 (K): C 176.325 176.325 177.216 -0.891 RESID 500 (K): CA 54.995 54.995 57.257 -2.262 RESID 500 (K): CB 31.793 31.793 32.161 -0.368 RESID 500 (K): H 8.016 8.016 7.806 0.210 RESID 501 (Y): N 121.860 121.860 121.106 0.754 RESID 501 (Y): HA 3.730 3.730 4.397 -0.667 RESID 501 (Y): C 174.838 174.838 174.193 0.645 RESID 501 (Y): CA 62.310 62.310 59.301 3.009 RESID 501 (Y): CB 38.781 38.781 39.536 -0.755 RESID 501 (Y): H 7.460 7.460 7.687 -0.227 RESID 502 (I): N 129.487 129.487 125.202 4.285 RESID 502 (I): HA 3.928 3.928 4.352 -0.424 RESID 502 (I): C 172.968 172.968 173.662 -0.694 RESID 502 (I): CA 59.308 59.308 59.622 -0.314 RESID 502 (I): CB 40.910 40.910 42.214 -1.304 RESID 502 (I): H 7.168 7.168 7.833 -0.665 RESID 503 (L): N 128.278 128.278 125.019 3.259 RESID 503 (L): HA 4.493 4.493 4.744 -0.251 RESID 503 (L): C 175.834 175.834 174.873 0.961 RESID 503 (L): CA 51.965 51.965 52.452 -0.487 RESID 503 (L): CB 42.548 42.548 45.884 -3.336 RESID 503 (L): H 8.483 8.483 8.664 -0.181 RESID 504 (R): N 129.589 129.589 122.436 7.153 RESID 504 (R): HA 3.743 3.743 4.561 -0.818 RESID 504 (R): C 175.233 175.233 176.211 -0.978 RESID 504 (R): CA 56.851 56.851 54.662 2.189 RESID 504 (R): CB 30.292 30.292 30.999 -0.707 RESID 504 (R): H 8.673 8.673 8.430 0.243 RESID 505 (A): N 123.205 123.205 123.110 0.095 RESID 505 (A): HA 3.522 3.522 4.160 -0.638 RESID 505 (A): C 178.441 178.441 178.139 0.302 RESID 505 (A): CA 53.794 53.794 53.144 0.650 RESID 505 (A): CB 18.910 18.910 18.761 0.149 RESID 505 (A): H 8.564 8.564 8.110 0.454 RESID 506 (G): N 112.241 112.241 112.889 -0.648 RESID 506 (G): C 174.278 174.278 174.736 -0.458 RESID 506 (G): CA 46.725 46.725 45.897 0.828 RESID 506 (G): H 7.381 7.381 8.315 -0.934 RESID 507 (Q): N 117.382 117.382 118.219 -0.837 RESID 507 (Q): HA 4.364 4.364 4.655 -0.291 RESID 507 (Q): C 173.937 173.937 174.509 -0.572 RESID 507 (Q): CA 54.558 54.558 53.813 0.745 RESID 507 (Q): CB 30.073 30.073 31.180 -1.107 RESID 507 (Q): H 7.996 7.996 7.652 0.344 RESID 508 (M): N 116.957 116.957 116.225 0.732 RESID 508 (M): HA 5.388 5.388 4.727 0.661 RESID 508 (M): C 175.807 175.807 173.818 1.989 RESID 508 (M): CA 54.067 54.067 54.628 -0.561 RESID 508 (M): CB 37.198 37.198 36.123 1.075 RESID 508 (M): H 8.092 8.092 8.229 -0.137 RESID 509 (V): N 119.340 119.340 118.425 0.915 RESID 509 (V): HA 4.956 4.956 4.864 0.092 RESID 509 (V): C 172.217 172.217 173.951 -1.734 RESID 509 (V): CA 59.471 59.471 60.213 -0.742 RESID 509 (V): CB 33.676 33.676 35.156 -1.480 RESID 509 (V): H 8.534 8.534 8.370 0.164 RESID 510 (T): N 124.533 124.533 124.356 0.177 RESID 510 (T): HA 4.586 4.586 4.926 -0.340 RESID 510 (T): C 172.215 172.215 173.807 -1.592 RESID 510 (T): CA 62.119 62.119 61.510 0.609 RESID 510 (T): CB 69.407 69.407 69.938 -0.531 RESID 510 (T): H 8.301 8.301 8.822 -0.521 RESID 511 (V): N 127.002 127.002 127.413 -0.411 RESID 511 (V): HA 4.596 4.596 4.494 0.102 RESID 511 (V): C 176.667 176.667 175.951 0.716 RESID 511 (V): CA 61.382 61.382 61.677 -0.295 RESID 511 (V): CB 30.945 30.945 30.548 0.397 RESID 511 (V): H 8.796 8.796 8.808 -0.012 RESID 512 (W): N 131.479 131.479 129.636 1.843 RESID 512 (W): HA 5.338 5.338 5.214 0.124 RESID 512 (W): C 176.885 176.885 175.453 1.432 RESID 512 (W): CA 56.442 56.442 57.386 -0.944 RESID 512 (W): CB 30.701 30.701 31.079 -0.378 RESID 512 (W): H 9.924 9.924 9.564 0.360 RESID 513 (A): N 123.954 123.954 120.585 3.369 RESID 513 (A): HA 4.308 4.308 4.712 -0.404 RESID 513 (A): C 178.140 178.140 178.189 -0.049 RESID 513 (A): CA 52.211 52.211 50.277 1.934 RESID 513 (A): CB 18.745 18.745 20.476 -1.730 RESID 513 (A): H 9.048 9.048 8.929 0.119 RESID 514 (A): N 125.146 125.146 125.002 0.144 RESID 514 (A): HA 3.951 3.951 4.103 -0.152 RESID 514 (A): C 179.519 179.519 179.337 0.182 RESID 514 (A): CA 54.804 54.804 54.816 -0.012 RESID 514 (A): CB 18.582 18.582 18.912 -0.330 RESID 514 (A): H 8.341 8.341 8.407 -0.066 RESID 515 (G): N 103.388 103.388 105.013 -1.625 RESID 515 (G): C 174.674 174.674 175.126 -0.452 RESID 515 (G): CA 45.878 45.878 45.566 0.312 RESID 515 (G): H 7.996 7.996 7.793 0.203 RESID 516 (A): N 120.140 120.140 122.445 -2.305 RESID 516 (A): HA 4.344 4.344 4.404 -0.060 RESID 516 (A): C 177.690 177.690 178.202 -0.512 RESID 516 (A): CA 53.139 53.139 52.556 0.584 RESID 516 (A): CB 20.547 20.547 19.295 1.252 RESID 516 (A): H 7.474 7.474 7.358 0.116 RESID 517 (G): N 105.720 105.720 107.129 -1.409 RESID 517 (G): C 173.650 173.650 174.070 -0.420 RESID 517 (G): CA 46.014 46.014 45.183 0.831 RESID 517 (G): H 7.779 7.779 7.958 -0.179 RESID 518 (V): N 121.537 121.537 119.003 2.534 RESID 518 (V): HA 3.585 3.585 4.179 -0.594 RESID 518 (V): C 174.851 174.851 174.865 -0.014 RESID 518 (V): CA 61.274 61.274 60.467 0.807 RESID 518 (V): CB 33.376 33.376 33.716 -0.340 RESID 518 (V): H 7.499 7.499 7.713 -0.214 RESID 519 (A): N 128.295 128.295 129.544 -1.249 RESID 519 (A): HA 4.192 4.192 4.353 -0.161 RESID 519 (A): C 176.680 176.680 176.793 -0.113 RESID 519 (A): CA 51.283 51.283 51.737 -0.454 RESID 519 (A): CB 19.292 19.292 19.113 0.179 RESID 519 (A): H 7.960 7.960 8.117 -0.157 RESID 520 (H): N 122.643 122.643 124.869 -2.226 RESID 520 (H): HA 4.033 4.033 4.406 -0.373 RESID 520 (H): C 175.793 175.793 174.450 1.343 RESID 520 (H): CA 58.653 58.653 56.012 2.641 RESID 520 (H): CB 32.285 32.285 29.836 2.449 RESID 520 (H): H 8.394 8.394 8.897 -0.503 RESID 521 (S): N 121.247 121.247 124.059 -2.812 RESID 521 (S): HA 4.629 4.629 4.738 -0.109 RESID 521 (S): CA 55.843 55.843 56.114 -0.271 RESID 521 (S): CB 62.367 62.367 63.635 -1.268 RESID 521 (S): H 8.569 8.569 8.603 -0.034 RESID 522 (P): HA 4.002 4.002 4.793 -0.791 RESID 522 (P): CA 62.244 62.244 62.205 0.039 RESID 522 (P): CB 30.931 30.931 31.472 -0.541 RESID 523 (P): HA 4.672 4.672 4.978 -0.306 RESID 523 (P): C 177.786 177.786 176.117 1.669 RESID 523 (P): CA 64.003 64.003 63.252 0.750 RESID 523 (P): CB 34.905 34.905 32.213 2.692 RESID 524 (S): N 117.212 117.212 116.926 0.286 RESID 524 (S): HA 4.678 4.678 4.801 -0.123 RESID 524 (S): C 174.851 174.851 174.085 0.766 RESID 524 (S): CA 61.874 61.874 59.123 2.751 RESID 524 (S): CB 64.057 64.057 65.595 -1.538 RESID 524 (S): H 8.463 8.463 7.829 0.634 RESID 525 (T): N 121.588 121.588 120.149 1.439 RESID 525 (T): HA 4.859 4.859 5.040 -0.181 RESID 525 (T): C 172.094 172.094 173.217 -1.123 RESID 525 (T): CA 62.309 62.309 62.019 0.290 RESID 525 (T): CB 70.281 70.281 69.429 0.852 RESID 525 (T): H 7.631 7.631 8.178 -0.547 RESID 526 (L): N 127.274 127.274 128.680 -1.406 RESID 526 (L): HA 5.131 5.131 5.120 0.011 RESID 526 (L): C 175.916 175.916 175.825 0.091 RESID 526 (L): CA 52.075 52.075 54.106 -2.031 RESID 526 (L): CB 43.790 43.790 44.117 -0.327 RESID 526 (L): H 8.977 8.977 8.623 0.354 RESID 527 (V): N 124.056 124.056 119.289 4.767 RESID 527 (V): HA 4.869 4.869 4.592 0.277 RESID 527 (V): C 176.230 176.230 174.916 1.314 RESID 527 (V): CA 61.519 61.519 61.042 0.477 RESID 527 (V): CB 33.704 33.704 34.231 -0.527 RESID 527 (V): H 10.724 10.724 7.686 3.038 RESID 528 (W): N 132.586 132.586 130.824 1.762 RESID 528 (W): HA 4.965 4.965 4.296 0.669 RESID 528 (W): C 173.391 173.391 174.819 -1.428 RESID 528 (W): CA 53.303 53.303 54.814 -1.511 RESID 528 (W): CB 28.245 28.245 28.356 -0.111 RESID 528 (W): H 9.400 9.400 8.687 0.713 RESID 529 (K): N 126.644 126.644 129.508 -2.864 RESID 529 (K): HA 3.839 3.839 4.102 -0.263 RESID 529 (K): C 177.581 177.581 177.360 0.221 RESID 529 (K): CA 58.543 58.543 57.668 0.875 RESID 529 (K): CB 32.176 32.176 32.922 -0.746 RESID 529 (K): H 8.153 8.153 8.150 0.003 RESID 530 (G): N 110.385 110.385 112.093 -1.708 RESID 530 (G): C 172.367 172.367 173.890 -1.523 RESID 530 (G): CA 45.278 45.278 44.955 0.323 RESID 530 (G): H 8.363 8.363 8.559 -0.196 RESID 531 (Q): N 121.162 121.162 122.231 -1.069 RESID 531 (Q): HA 3.972 3.972 4.085 -0.113 RESID 531 (Q): CA 52.620 52.620 53.624 -1.004 RESID 531 (Q): CB 27.595 27.595 27.866 -0.271 RESID 531 (Q): H 6.815 6.815 7.236 -0.421 RESID 532 (S): N 122.728 122.728 122.263 0.465 RESID 532 (S): HA 3.866 3.866 4.345 -0.479 RESID 532 (S): C 174.537 174.537 176.135 -1.598 RESID 532 (S): CA 61.983 61.983 61.394 0.589 RESID 532 (S): CB 62.802 62.802 63.069 -0.267 RESID 532 (S): H 8.662 8.662 8.380 0.282 RESID 533 (S): N 110.811 110.811 117.992 -7.181 RESID 533 (S): HA 4.240 4.240 4.319 -0.079 RESID 533 (S): C 174.087 174.087 174.440 -0.353 RESID 533 (S): CA 56.633 56.633 58.899 -2.266 RESID 533 (S): CB 64.658 64.658 63.520 1.138 RESID 533 (S): H 7.134 7.134 7.970 -0.836 RESID 534 (W): N 126.133 126.133 121.832 4.301 RESID 534 (W): HA 4.098 4.098 4.182 -0.084 RESID 534 (W): C 176.066 176.066 175.058 1.008 RESID 534 (W): CA 60.127 60.127 57.540 2.587 RESID 534 (W): CB 28.764 28.764 28.997 -0.233 RESID 534 (W): H 9.764 9.764 7.752 2.012 RESID 535 (G): N 105.907 105.907 105.719 0.188 RESID 535 (G): C 172.217 172.217 174.720 -2.503 RESID 535 (G): CA 44.240 44.240 44.653 -0.413 RESID 535 (G): H 8.095 8.095 8.139 -0.044 RESID 536 (T): N 111.253 111.253 112.286 -1.033 RESID 536 (T): HA 3.859 3.859 4.400 -0.541 RESID 536 (T): C 172.872 172.872 175.266 -2.394 RESID 536 (T): CA 59.635 59.635 62.194 -2.559 RESID 536 (T): CB 70.526 70.526 69.661 0.865 RESID 536 (T): H 7.913 7.913 8.112 -0.199 RESID 537 (G): N 107.712 107.712 113.050 -5.338 RESID 537 (G): C 172.709 172.709 172.943 -0.234 RESID 537 (G): CA 45.166 45.166 45.195 -0.029 RESID 537 (G): H 7.533 7.533 8.368 -0.835 RESID 538 (E): N 118.864 118.864 119.337 -0.473 RESID 538 (E): HA 4.136 4.136 4.081 0.055 RESID 538 (E): C 176.353 176.353 175.386 0.967 RESID 538 (E): CA 58.352 58.352 57.468 0.884 RESID 538 (E): CB 30.156 30.156 30.012 0.144 RESID 538 (E): H 8.558 8.558 8.506 0.052 RESID 539 (S): N 110.419 110.419 111.613 -1.194 RESID 539 (S): HA 4.963 4.963 4.743 0.220 RESID 539 (S): C 173.787 173.787 172.065 1.722 RESID 539 (S): CA 57.125 57.125 57.284 -0.159 RESID 539 (S): CB 64.439 64.439 64.423 0.016 RESID 539 (S): H 7.620 7.620 7.412 0.208 RESID 540 (F): N 118.778 118.778 120.159 -1.381 RESID 540 (F): HA 5.081 5.081 5.311 -0.230 RESID 540 (F): C 176.052 176.052 173.484 2.568 RESID 540 (F): CA 56.789 56.789 56.090 0.699 RESID 540 (F): CB 40.760 40.760 41.433 -0.673 RESID 540 (F): H 8.318 8.318 8.719 -0.401 RESID 542 (T): HA 5.468 5.468 4.750 0.718 RESID 542 (T): C 172.381 172.381 173.369 -0.988 RESID 542 (T): CA 61.818 61.818 63.301 -1.483 RESID 542 (T): CB 70.990 70.990 69.792 1.198 RESID 543 (V): N 124.771 124.771 126.408 -1.637 RESID 543 (V): HA 4.864 4.864 4.435 0.429 RESID 543 (V): C 173.132 173.132 173.885 -0.753 RESID 543 (V): CA 60.099 60.099 61.079 -0.980 RESID 543 (V): CB 36.433 36.433 34.927 1.506 RESID 543 (V): H 9.380 9.380 8.721 0.659 RESID 544 (L): N 128.789 128.789 127.190 1.599 RESID 544 (L): HA 5.320 5.320 5.150 0.170 RESID 544 (L): C 174.237 174.237 175.157 -0.920 RESID 544 (L): CA 53.193 53.193 53.696 -0.503 RESID 544 (L): CB 45.879 45.879 44.828 1.051 RESID 544 (L): H 8.948 8.948 8.545 0.403 RESID 545 (V): N 127.002 127.002 126.627 0.375 RESID 545 (V): HA 4.854 4.854 4.744 0.110 RESID 545 (V): C 175.206 175.206 175.330 -0.124 RESID 545 (V): CA 59.334 59.334 59.641 -0.307 RESID 545 (V): CB 34.495 34.495 33.757 0.738 RESID 545 (V): H 9.564 9.564 9.044 0.520 RESID 546 (N): N 121.179 121.179 121.318 -0.139 RESID 546 (N): HA 2.897 2.897 3.602 -0.705 RESID 546 (N): C 176.885 176.885 174.498 2.387 RESID 546 (N): CA 50.409 50.409 51.108 -0.699 RESID 546 (N): CB 36.639 36.639 40.023 -3.384 RESID 546 (N): H 8.016 8.016 7.935 0.081 RESID 547 (A): N 119.834 119.834 121.336 -1.502 RESID 547 (A): HA 3.866 3.866 3.944 -0.078 RESID 547 (A): C 177.772 177.772 178.197 -0.425 RESID 547 (A): CA 54.504 54.504 54.349 0.156 RESID 547 (A): CB 18.200 18.200 18.374 -0.174 RESID 547 (A): H 6.444 6.444 7.824 -1.380 RESID 548 (D): N 115.646 115.646 117.990 -2.344 RESID 548 (D): HA 4.644 4.644 4.371 0.273 RESID 548 (D): C 176.052 176.052 177.421 -1.369 RESID 548 (D): CA 54.067 54.067 55.575 -1.508 RESID 548 (D): CB 41.674 41.674 41.304 0.370 RESID 548 (D): H 7.181 7.181 8.038 -0.857 RESID 549 (G): N 107.167 107.167 105.850 1.317 RESID 549 (G): C 173.841 173.841 173.424 0.417 RESID 549 (G): CA 45.455 45.455 44.607 0.848 RESID 549 (G): H 7.738 7.738 7.548 0.190 RESID 550 (E): N 121.196 121.196 121.557 -0.361 RESID 550 (E): HA 4.112 4.112 4.242 -0.130 RESID 550 (E): C 175.588 175.588 175.550 0.038 RESID 550 (E): CA 54.831 54.831 55.957 -1.126 RESID 550 (E): CB 29.937 29.937 30.548 -0.611 RESID 550 (E): H 7.587 7.587 7.635 -0.048 RESID 551 (E): N 123.886 123.886 123.990 -0.104 RESID 551 (E): HA 4.276 4.276 4.354 -0.078 RESID 551 (E): C 176.817 176.817 176.559 0.258 RESID 551 (E): CA 56.796 56.796 56.196 0.600 RESID 551 (E): CB 28.955 28.955 29.032 -0.077 RESID 551 (E): H 8.697 8.697 8.706 -0.009 RESID 552 (V): N 120.055 120.055 120.191 -0.136 RESID 552 (V): HA 4.364 4.364 4.078 0.286 RESID 552 (V): C 175.998 175.998 175.726 0.272 RESID 552 (V): CA 61.655 61.655 63.101 -1.446 RESID 552 (V): CB 33.049 33.049 31.935 1.114 RESID 552 (V): H 8.845 8.845 8.217 0.628 RESID 553 (A): N 122.098 122.098 121.763 0.335 RESID 553 (A): HA 4.890 4.890 4.680 0.210 RESID 553 (A): C 175.261 175.261 175.357 -0.096 RESID 553 (A): CA 52.757 52.757 51.299 1.458 RESID 553 (A): CB 22.267 22.267 21.934 0.333 RESID 553 (A): H 7.788 7.788 7.809 -0.021 RESID 554 (M): N 118.217 118.217 119.827 -1.610 RESID 554 (M): HA 5.286 5.286 4.973 0.313 RESID 554 (M): C 174.428 174.428 174.116 0.312 RESID 554 (M): CA 55.104 55.104 55.934 -0.830 RESID 554 (M): CB 35.342 35.342 36.090 -0.748 RESID 554 (M): H 8.693 8.693 8.576 0.117 RESID 555 (R): N 122.132 122.132 127.606 -5.474 RESID 555 (R): HA 4.900 4.900 4.827 0.073 RESID 555 (R): CA 56.388 56.388 55.196 1.192 RESID 555 (R): CB 34.378 34.378 33.134 1.244 RESID 555 (R): H 8.919 8.919 9.001 -0.082 RESID 556 (T): HA 4.685 4.685 4.679 0.006 RESID 556 (T): C 172.436 172.436 173.585 -1.149 RESID 556 (T): CA 61.382 61.382 62.646 -1.264 RESID 556 (T): CB 70.444 70.444 69.736 0.709 RESID 557 (V): N 124.976 124.976 128.760 -3.784 RESID 557 (V): HA 4.146 4.146 4.263 -0.117 RESID 557 (V): C 173.937 173.937 173.743 0.194 RESID 557 (V): CA 61.109 61.109 60.940 0.170 RESID 557 (V): CB 33.759 33.759 33.912 -0.153 RESID 557 (V): H 8.127 8.127 8.901 -0.774 RESID 558 (K): N 125.384 125.384 126.148 -0.764 RESID 558 (K): HA 4.706 4.706 4.568 0.138 RESID 558 (K): C 175.534 175.534 175.558 -0.024 RESID 558 (K): CA 54.886 54.886 53.196 1.690 RESID 558 (K): CB 34.673 34.673 33.840 0.834 RESID 558 (K): H 8.289 8.289 8.388 -0.099 RESID 559 (K): N 124.005 124.005 126.064 -2.059 RESID 559 (K): HA 4.310 4.310 4.138 0.172 RESID 559 (K): C 176.571 176.571 176.148 0.423 RESID 559 (K): CA 56.742 56.742 57.170 -0.429 RESID 559 (K): CB 33.362 33.362 31.762 1.600 RESID 559 (K): H 8.461 8.461 8.193 0.268 RESID 560 (S): N 117.195 117.195 120.451 -3.256 RESID 560 (S): HA 4.384 4.384 4.487 -0.103 RESID 560 (S): C 174.565 174.565 173.560 1.005 RESID 560 (S): CA 58.434 58.434 57.999 0.435 RESID 560 (S): CB 63.812 63.812 63.755 0.057 RESID 560 (S): H 8.465 8.465 8.253 0.212 RESID 561 (S): N 118.149 118.149 118.013 0.136 RESID 561 (S): HA 4.412 4.412 4.720 -0.308 RESID 561 (S): C 174.456 174.456 174.166 0.290 RESID 561 (S): CA 58.489 58.489 57.660 0.829 RESID 561 (S): CB 63.811 63.811 65.055 -1.244 RESID 561 (S): H 8.336 8.336 7.790 0.546 RESID 562 (V): N 121.332 121.332 121.104 0.228 RESID 562 (V): HA 4.035 4.035 4.196 -0.161 RESID 562 (V): C 176.066 176.066 175.292 0.774 RESID 562 (V): CA 62.446 62.446 62.011 0.435 RESID 562 (V): CB 32.394 32.394 31.823 0.571 RESID 562 (V): H 7.982 7.982 8.501 -0.519 RESID 563 (M): N 124.022 124.022 121.289 2.733 RESID 563 (M): HA 4.385 4.385 4.332 0.053 RESID 563 (M): C 176.039 176.039 176.038 0.001 RESID 563 (M): CA 55.350 55.350 55.962 -0.612 RESID 563 (M): CB 32.503 32.503 32.545 -0.042 RESID 563 (M): H 8.295 8.295 7.663 0.632 RESID 564 (R): N 122.677 122.677 124.606 -1.929 RESID 564 (R): HA 4.262 4.262 4.471 -0.209 RESID 564 (R): C 176.298 176.298 175.381 0.917 RESID 564 (R): CA 56.087 56.087 56.432 -0.345 RESID 564 (R): CB 30.702 30.702 30.795 -0.093 RESID 564 (R): H 8.295 8.295 8.303 -0.008 RESID 565 (E): N 121.945 121.945 125.731 -3.786 RESID 565 (E): HA 4.160 4.160 4.456 -0.296 RESID 565 (E): C 176.080 176.080 174.362 1.718 RESID 565 (E): CA 56.906 56.906 56.447 0.459 RESID 565 (E): CB 29.774 29.774 31.267 -1.493 RESID 565 (E): H 8.470 8.470 8.617 -0.147 RESID 566 (N): N 118.761 118.761 122.333 -3.572 RESID 566 (N): HA 4.617 4.617 4.981 -0.364 RESID 566 (N): C 175.315 175.315 173.499 1.816 RESID 566 (N): CA 53.193 53.193 53.057 0.136 RESID 566 (N): CB 38.836 38.836 39.941 -1.105 RESID 566 (N): H 8.341 8.341 8.426 -0.085 RESID 567 (E): N 121.349 121.349 118.882 2.467 RESID 567 (E): HA 4.152 4.152 4.231 -0.079 RESID 567 (E): C 176.243 176.243 175.624 0.619 RESID 567 (E): CA 56.906 56.906 56.805 0.101 RESID 567 (E): CB 29.992 29.992 30.721 -0.729 RESID 567 (E): H 8.349 8.349 8.608 -0.259 RESID 568 (N): N 118.761 118.761 121.336 -2.575 RESID 568 (N): HA 4.712 4.712 4.755 -0.043 RESID 568 (N): C 174.551 174.551 175.521 -0.970 RESID 568 (N): CA 53.193 53.193 53.482 -0.289 RESID 568 (N): CB 39.327 39.327 37.385 1.942 RESID 568 (N): H 8.397 8.397 8.320 0.077 N HA C CA CB H RESID 451 (S): -2.882 0.125 -0.545 -0.186 1.233 0.723 RESID 452 (G): -2.993 ----- -0.868 -0.970 ----- -0.575 RESID 453 (S): 1.279 -0.084 -1.065 -1.492 -0.193 0.524 RESID 454 (V): 1.374 0.539 -0.291 -0.406 -2.286 -0.300 RESID 455 (S): -0.479 -0.204 1.188 -1.506 -1.246 0.209 RESID 456 (I): -4.254 0.158 -1.057 -0.787 0.579 -0.438 RESID 457 (E): -0.764 -0.023 -0.790 -2.459 -0.722 -0.306 RESID 458 (E): 2.199 -0.477 -0.109 2.049 -2.272 -0.406 RESID 459 (I): 3.092 -0.265 -0.261 0.156 -1.496 -0.206 RESID 460 (D): 0.835 -0.000 0.829 0.156 0.042 -0.837 RESID 461 (L): 8.172 -0.119 0.522 -0.095 -0.630 0.633 RESID 462 (E): -1.715 -0.113 0.510 -1.198 -1.767 -0.521 RESID 463 (G): 0.175 ----- 0.124 1.961 ----- -0.875 RESID 464 (K): 0.007 0.159 1.891 2.529 0.047 1.655 RESID 465 (F): -3.655 0.393 1.481 1.002 -0.630 -0.329 RESID 466 (V): -0.155 -0.372 -1.369 1.549 1.767 -0.933 RESID 467 (Q): -1.065 0.683 -0.049 -0.839 5.293 -0.015 RESID 468 (L): -5.547 0.367 -0.697 -1.615 0.630 0.138 RESID 469 (K): -1.452 0.183 -0.821 0.124 2.151 -0.417 RESID 470 (N): -3.876 -0.115 -0.437 -1.197 -1.715 -0.313 RESID 471 (N): -0.663 -0.160 -0.492 1.569 1.515 0.447 RESID 472 (S): -0.704 0.316 -2.045 -1.239 1.688 0.717 RESID 473 (D): -3.877 -0.103 -0.107 -2.517 -0.885 -0.590 RESID 474 (K): 2.524 0.046 0.601 -0.633 0.906 0.746 RESID 475 (D): 3.579 -0.476 -1.101 -0.256 -0.415 0.198 RESID 476 (Q): -4.792 -0.017 -1.297 -1.129 2.138 -0.211 RESID 477 (S): -0.621 -0.064 0.692 0.528 -0.007 0.061 RESID 478 (L): 2.631 -1.675 0.123 -2.191 -0.893 0.137 RESID 479 (G): 0.209 ----- 1.396 2.269 ----- -0.982 RESID 480 (N): -2.586 -0.324 0.253 2.420 -1.467 -1.174 RESID 481 (W): 2.995 -0.243 -0.187 0.986 -1.770 0.875 RESID 482 (R): -2.207 0.734 0.877 -0.467 0.976 0.378 RESID 483 (I): -5.640 0.071 -0.295 -0.259 1.923 0.294 RESID 484 (K): -3.943 0.534 -0.771 -2.065 1.262 1.001 RESID 485 (R): 1.276 0.890 -0.100 -0.989 ----- 0.549 RESID 486 (Q): 1.142 0.127 0.083 -0.342 2.049 0.376 RESID 487 (V): 3.221 0.119 -2.178 -2.113 0.642 0.167 RESID 488 (L): 2.671 -0.026 -0.500 -1.239 -0.035 -0.124 RESID 489 (E): 3.223 -0.122 -1.100 0.605 -1.552 0.662 RESID 490 (G): -0.213 ----- 0.053 0.049 ----- 0.290 RESID 491 (E): -1.850 0.049 0.056 -0.834 1.237 -0.273 RESID 492 (E): 0.143 -0.546 -0.121 1.619 -0.316 0.159 RESID 493 (I): 4.117 -0.018 0.488 0.823 -0.513 0.288 RESID 494 (A): -2.419 0.439 -1.621 0.516 1.543 0.275 RESID 495 (Y): -0.203 -0.667 -0.756 0.490 1.835 -0.105 RESID 496 (K): 2.057 0.124 -0.015 -0.738 1.188 -0.538 RESID 497 (F): 3.350 -0.250 2.711 1.482 1.018 0.308 RESID 498 (T): 1.245 -0.264 ----- 2.717 -2.128 0.401 RESID 499 (P): ----- -0.486 -0.064 1.200 0.850 ----- RESID 500 (K): -3.343 0.233 -0.891 -2.262 -0.368 0.210 RESID 501 (Y): 0.754 -0.667 0.645 3.009 -0.755 -0.227 RESID 502 (I): 4.285 -0.424 -0.694 -0.314 -1.304 -0.665 RESID 503 (L): 3.259 -0.251 0.961 -0.487 -3.336 -0.181 RESID 504 (R): 7.153 -0.818 -0.978 2.189 -0.707 0.243 RESID 505 (A): 0.095 -0.638 0.302 0.650 0.149 0.454 RESID 506 (G): -0.648 ----- -0.458 0.828 ----- -0.934 RESID 507 (Q): -0.837 -0.291 -0.572 0.745 -1.107 0.344 RESID 508 (M): 0.732 0.661 1.989 -0.561 1.075 -0.137 RESID 509 (V): 0.915 0.092 -1.734 -0.742 -1.480 0.164 RESID 510 (T): 0.177 -0.340 -1.592 0.609 -0.531 -0.521 RESID 511 (V): -0.411 0.102 0.716 -0.295 0.397 -0.012 RESID 512 (W): 1.843 0.124 1.432 -0.944 -0.378 0.360 RESID 513 (A): 3.369 -0.404 -0.049 1.934 -1.730 0.119 RESID 514 (A): 0.144 -0.152 0.182 -0.012 -0.330 -0.066 RESID 515 (G): -1.625 ----- -0.452 0.312 ----- 0.203 RESID 516 (A): -2.305 -0.060 -0.512 0.584 1.252 0.116 RESID 517 (G): -1.409 ----- -0.420 0.831 ----- -0.179 RESID 518 (V): 2.534 -0.594 -0.014 0.807 -0.340 -0.214 RESID 519 (A): -1.249 -0.161 -0.113 -0.454 0.179 -0.157 RESID 520 (H): -2.226 -0.373 1.343 2.641 2.449 -0.503 RESID 521 (S): -2.812 -0.109 ----- -0.271 -1.268 -0.034 RESID 522 (P): ----- -0.791 ----- 0.039 -0.541 ----- RESID 523 (P): ----- -0.306 1.669 0.750 2.692 ----- RESID 524 (S): 0.286 -0.123 0.766 2.751 -1.538 0.634 RESID 525 (T): 1.439 -0.181 -1.123 0.290 0.852 -0.547 RESID 526 (L): -1.406 0.011 0.091 -2.031 -0.327 0.354 RESID 527 (V): 4.767 0.277 1.314 0.477 -0.527 3.038 RESID 528 (W): 1.762 0.669 -1.428 -1.511 -0.111 0.713 RESID 529 (K): -2.864 -0.263 0.221 0.875 -0.746 0.003 RESID 530 (G): -1.708 ----- -1.523 0.323 ----- -0.196 RESID 531 (Q): -1.069 -0.113 ----- -1.004 -0.271 -0.421 RESID 532 (S): 0.465 -0.479 -1.598 0.589 -0.267 0.282 RESID 533 (S): -7.181 -0.079 -0.353 -2.266 1.138 -0.836 RESID 534 (W): 4.301 -0.084 1.008 2.587 -0.233 2.012 RESID 535 (G): 0.188 ----- -2.503 -0.413 ----- -0.044 RESID 536 (T): -1.033 -0.541 -2.394 -2.559 0.865 -0.199 RESID 537 (G): -5.338 ----- -0.234 -0.029 ----- -0.835 RESID 538 (E): -0.473 0.055 0.967 0.884 0.144 0.052 RESID 539 (S): -1.194 0.220 1.722 -0.159 0.016 0.208 RESID 540 (F): -1.381 -0.230 2.568 0.699 -0.673 -0.401 RESID 542 (T): ----- 0.718 -0.988 -1.483 1.198 ----- RESID 543 (V): -1.637 0.429 -0.753 -0.980 1.506 0.659 RESID 544 (L): 1.599 0.170 -0.920 -0.503 1.051 0.403 RESID 545 (V): 0.375 0.110 -0.124 -0.307 0.738 0.520 RESID 546 (N): -0.139 -0.705 2.387 -0.699 -3.384 0.081 RESID 547 (A): -1.502 -0.078 -0.425 0.156 -0.174 -1.380 RESID 548 (D): -2.344 0.273 -1.369 -1.508 0.370 -0.857 RESID 549 (G): 1.317 ----- 0.417 0.848 ----- 0.190 RESID 550 (E): -0.361 -0.130 0.038 -1.126 -0.611 -0.048 RESID 551 (E): -0.104 -0.078 0.258 0.600 -0.077 -0.009 RESID 552 (V): -0.136 0.286 0.272 -1.446 1.114 0.628 RESID 553 (A): 0.335 0.210 -0.096 1.458 0.333 -0.021 RESID 554 (M): -1.610 0.313 0.312 -0.830 -0.748 0.117 RESID 555 (R): -5.474 0.073 ----- 1.192 1.244 -0.082 RESID 556 (T): ----- 0.006 -1.149 -1.264 0.709 ----- RESID 557 (V): -3.784 -0.117 0.194 0.170 -0.153 -0.774 RESID 558 (K): -0.764 0.138 -0.024 1.690 0.834 -0.099 RESID 559 (K): -2.059 0.172 0.423 -0.429 1.600 0.268 RESID 560 (S): -3.256 -0.103 1.005 0.435 0.057 0.212 RESID 561 (S): 0.136 -0.308 0.290 0.829 -1.244 0.546 RESID 562 (V): 0.228 -0.161 0.774 0.435 0.571 -0.519 RESID 563 (M): 2.733 0.053 0.001 -0.612 -0.042 0.632 RESID 564 (R): -1.929 -0.209 0.917 -0.345 -0.093 -0.008 RESID 565 (E): -3.786 -0.296 1.718 0.459 -1.493 -0.147 RESID 566 (N): -3.572 -0.364 1.816 0.136 -1.105 -0.085 RESID 567 (E): 2.467 -0.079 0.619 0.101 -0.729 -0.259 RESID 568 (N): -2.575 -0.043 -0.970 -0.289 1.942 0.077 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 113 Average Difference: 0.353 +/- 2.705 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 129 Average Difference: 0.024 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 113 Average Difference: 0.033 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 118 Average Difference: -0.039 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 106 Average Difference: -0.065 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 113 Average Difference: -0.035 +/- 0.603 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 125.311 -0.131 RESID 450 (A): HA 4.706 4.706 4.650 0.056 RESID 450 (A): C 177.226 177.226 176.301 0.925 RESID 450 (A): CA 52.757 52.757 51.860 0.897 RESID 450 (A): CB 20.411 20.411 20.289 0.122 RESID 450 (A): H 8.484 8.484 8.456 0.028 RESID 451 (S): N 115.714 115.714 116.881 -1.167 RESID 451 (S): HA 4.513 4.513 4.321 0.192 RESID 451 (S): C 174.742 174.742 175.095 -0.353 RESID 451 (S): CA 58.516 58.516 58.361 0.155 RESID 451 (S): CB 64.159 64.159 62.131 2.028 RESID 451 (S): H 8.487 8.487 8.218 0.269 RESID 452 (G): N 111.509 111.509 116.117 -4.608 RESID 452 (G): C 174.401 174.401 174.847 -0.446 RESID 452 (G): CA 45.059 45.059 45.086 -0.027 RESID 452 (G): H 8.198 8.198 8.471 -0.273 RESID 453 (S): N 116.191 116.191 115.236 0.955 RESID 453 (S): HA 4.364 4.364 4.447 -0.083 RESID 453 (S): C 173.432 173.432 174.130 -0.698 RESID 453 (S): CA 59.744 59.744 61.120 -1.376 RESID 453 (S): CB 64.335 64.335 64.442 -0.107 RESID 453 (S): H 8.494 8.494 8.017 0.477 RESID 454 (V): N 121.656 121.656 117.759 3.897 RESID 454 (V): HA 5.035 5.035 4.271 0.764 RESID 454 (V): C 174.606 174.606 174.779 -0.173 RESID 454 (V): CA 61.055 61.055 60.778 0.278 RESID 454 (V): CB 32.503 32.503 33.353 -0.850 RESID 454 (V): H 7.830 7.830 8.017 -0.187 RESID 455 (S): N 119.323 119.323 117.940 1.383 RESID 455 (S): HA 4.672 4.672 4.932 -0.260 RESID 455 (S): C 174.426 174.426 173.287 1.139 RESID 455 (S): CA 55.268 55.268 55.161 0.107 RESID 455 (S): CB 65.162 65.162 65.156 0.007 RESID 455 (S): H 9.065 9.065 8.773 0.292 RESID 456 (I): N 119.468 119.468 121.875 -2.407 RESID 456 (I): HA 4.180 4.180 4.262 -0.082 RESID 456 (I): C 175.506 175.506 175.375 0.131 RESID 456 (I): CA 61.328 61.328 61.391 -0.063 RESID 456 (I): CB 37.962 37.962 38.216 -0.254 RESID 456 (I): H 8.295 8.295 8.639 -0.344 RESID 457 (E): N 129.726 129.726 129.485 0.241 RESID 457 (E): HA 4.228 4.228 4.316 -0.088 RESID 457 (E): C 175.179 175.179 176.860 -1.681 RESID 457 (E): CA 55.432 55.432 57.472 -2.040 RESID 457 (E): CB 30.142 30.142 31.342 -1.200 RESID 457 (E): H 8.393 8.393 8.871 -0.478 RESID 458 (E): N 117.076 117.076 117.504 -0.428 RESID 458 (E): HA 4.168 4.168 4.641 -0.473 RESID 458 (E): C 174.701 174.701 175.117 -0.416 RESID 458 (E): CA 56.906 56.906 54.340 2.566 RESID 458 (E): CB 31.848 31.848 32.787 -0.939 RESID 458 (E): H 7.489 7.489 8.165 -0.676 RESID 459 (I): N 122.183 122.183 119.171 3.012 RESID 459 (I): HA 3.764 3.764 4.085 -0.321 RESID 459 (I): C 174.169 174.169 174.886 -0.717 RESID 459 (I): CA 59.526 59.526 59.552 -0.026 RESID 459 (I): CB 40.309 40.309 42.051 -1.742 RESID 459 (I): H 8.126 8.126 8.202 -0.076 RESID 460 (D): N 123.205 123.205 122.849 0.356 RESID 460 (D): HA 4.183 4.183 4.150 0.033 RESID 460 (D): C 178.318 178.318 177.437 0.881 RESID 460 (D): CA 53.930 53.930 53.997 -0.067 RESID 460 (D): CB 42.807 42.807 42.222 0.585 RESID 460 (D): H 6.704 6.704 7.448 -0.744 RESID 461 (L): N 128.551 128.551 121.700 6.851 RESID 461 (L): HA 4.064 4.064 4.118 -0.054 RESID 461 (L): C 177.513 177.513 177.450 0.063 RESID 461 (L): CA 57.124 57.124 57.146 -0.022 RESID 461 (L): CB 41.237 41.237 42.012 -0.775 RESID 461 (L): H 9.012 9.012 8.267 0.745 RESID 462 (E): N 115.101 115.101 117.080 -1.979 RESID 462 (E): HA 4.283 4.283 4.321 -0.038 RESID 462 (E): C 177.062 177.062 176.953 0.109 RESID 462 (E): CA 55.759 55.759 57.007 -1.248 RESID 462 (E): CB 29.569 29.569 30.777 -1.208 RESID 462 (E): H 7.588 7.588 7.798 -0.210 RESID 463 (G): N 106.299 106.299 106.660 -0.361 RESID 463 (G): C 174.824 174.824 174.937 -0.113 RESID 463 (G): CA 46.806 46.806 44.846 1.960 RESID 463 (G): H 7.372 7.372 8.054 -0.682 RESID 464 (K): N 118.744 118.744 119.132 -0.388 RESID 464 (K): HA 4.562 4.562 4.305 0.257 RESID 464 (K): C 177.076 177.076 175.078 1.998 RESID 464 (K): CA 59.963 59.963 57.670 2.293 RESID 464 (K): CB 33.111 33.111 33.406 -0.295 RESID 464 (K): H 9.547 9.547 8.110 1.437 RESID 465 (F): N 109.125 109.125 111.737 -2.612 RESID 465 (F): HA 5.514 5.514 4.886 0.628 RESID 465 (F): C 174.183 174.183 172.720 1.463 RESID 465 (F): CA 56.632 56.632 55.312 1.320 RESID 465 (F): CB 40.599 40.599 40.934 -0.336 RESID 465 (F): H 6.740 6.740 6.972 -0.232 RESID 466 (V): N 119.579 119.579 119.993 -0.414 RESID 466 (V): HA 3.709 3.709 4.097 -0.388 RESID 466 (V): C 172.668 172.668 174.338 -1.670 RESID 466 (V): CA 62.692 62.692 61.132 1.560 RESID 466 (V): CB 36.215 36.215 33.786 2.429 RESID 466 (V): H 7.628 7.628 8.282 -0.654 RESID 467 (Q): N 126.831 126.831 128.592 -1.761 RESID 467 (Q): HA 5.449 5.449 4.794 0.655 RESID 467 (Q): C 174.797 174.797 174.738 0.059 RESID 467 (Q): CA 54.121 54.121 54.897 -0.776 RESID 467 (Q): CB 34.623 34.623 29.255 5.368 RESID 467 (Q): H 8.392 8.392 8.424 -0.032 RESID 468 (L): N 123.018 123.018 127.899 -4.881 RESID 468 (L): HA 5.422 5.422 4.918 0.504 RESID 468 (L): C 175.588 175.588 175.832 -0.244 RESID 468 (L): CA 52.702 52.702 53.992 -1.290 RESID 468 (L): CB 45.046 45.046 44.241 0.805 RESID 468 (L): H 9.103 9.103 9.183 -0.080 RESID 469 (K): N 118.983 118.983 121.043 -2.060 RESID 469 (K): HA 4.852 4.852 4.863 -0.011 RESID 469 (K): C 173.309 173.309 174.588 -1.279 RESID 469 (K): CA 54.994 54.994 54.421 0.573 RESID 469 (K): CB 38.246 38.246 36.442 1.804 RESID 469 (K): H 8.496 8.496 8.605 -0.109 RESID 470 (N): N 121.758 121.758 124.163 -2.405 RESID 470 (N): HA 4.788 4.788 4.917 -0.129 RESID 470 (N): C 174.496 174.496 174.513 -0.017 RESID 470 (N): CA 51.119 51.119 53.126 -2.007 RESID 470 (N): CB 37.559 37.559 40.507 -2.947 RESID 470 (N): H 8.283 8.283 8.751 -0.468 RESID 471 (N): N 122.422 122.422 123.968 -1.546 RESID 471 (N): HA 4.588 4.588 4.878 -0.290 RESID 471 (N): C 174.810 174.810 174.729 0.081 RESID 471 (N): CA 53.985 53.985 53.040 0.945 RESID 471 (N): CB 39.600 39.600 39.526 0.074 RESID 471 (N): H 8.681 8.681 8.346 0.335 RESID 472 (S): N 116.446 116.446 115.513 0.933 RESID 472 (S): HA 4.719 4.719 4.460 0.259 RESID 472 (S): C 172.804 172.804 174.621 -1.817 RESID 472 (S): CA 57.288 57.288 57.924 -0.636 RESID 472 (S): CB 66.241 66.241 64.455 1.786 RESID 472 (S): H 8.370 8.370 8.037 0.333 RESID 473 (D): N 117.706 117.706 119.668 -1.962 RESID 473 (D): HA 4.474 4.474 4.567 -0.093 RESID 473 (D): C 175.343 175.343 175.782 -0.439 RESID 473 (D): CA 53.521 53.521 55.099 -1.578 RESID 473 (D): CB 40.322 40.322 41.316 -0.994 RESID 473 (D): H 8.254 8.254 8.512 -0.258 RESID 474 (K): N 120.209 120.209 119.728 0.481 RESID 474 (K): HA 4.569 4.569 4.382 0.187 RESID 474 (K): C 175.397 175.397 175.319 0.078 RESID 474 (K): CA 54.012 54.012 54.681 -0.669 RESID 474 (K): CB 35.383 35.383 34.137 1.246 RESID 474 (K): H 8.305 8.305 7.541 0.764 RESID 475 (D): N 124.993 124.993 120.068 4.925 RESID 475 (D): HA 3.975 3.975 4.342 -0.367 RESID 475 (D): C 174.810 174.810 175.814 -1.004 RESID 475 (D): CA 54.995 54.995 54.037 0.958 RESID 475 (D): CB 40.364 40.364 41.107 -0.743 RESID 475 (D): H 8.722 8.722 8.317 0.405 RESID 476 (Q): N 120.549 120.549 122.375 -1.826 RESID 476 (Q): HA 4.436 4.436 4.420 0.016 RESID 476 (Q): C 174.019 174.019 175.114 -1.095 RESID 476 (Q): CA 53.138 53.138 54.103 -0.965 RESID 476 (Q): CB 31.466 31.466 29.601 1.865 RESID 476 (Q): H 7.878 7.878 8.062 -0.184 RESID 477 (S): N 121.537 121.537 121.025 0.512 RESID 477 (S): HA 4.229 4.229 4.130 0.099 RESID 477 (S): C 174.565 174.565 173.821 0.744 RESID 477 (S): CA 58.706 58.706 58.553 0.153 RESID 477 (S): CB 62.965 62.965 63.075 -0.110 RESID 477 (S): H 8.748 8.748 8.581 0.167 RESID 478 (L): N 127.751 127.751 126.303 1.448 RESID 478 (L): HA 2.631 2.631 4.321 -1.690 RESID 478 (L): C 176.789 176.789 177.262 -0.473 RESID 478 (L): CA 52.102 52.102 53.786 -1.684 RESID 478 (L): CB 42.343 42.343 44.762 -2.419 RESID 478 (L): H 7.856 7.856 7.502 0.354 RESID 479 (G): N 107.525 107.525 107.305 0.220 RESID 479 (G): C 176.653 176.653 175.332 1.321 RESID 479 (G): CA 48.062 48.062 45.982 2.080 RESID 479 (G): H 7.728 7.728 8.715 -0.987 RESID 480 (N): N 117.059 117.059 119.149 -2.090 RESID 480 (N): HA 4.255 4.255 4.571 -0.316 RESID 480 (N): C 174.961 174.961 175.564 -0.603 RESID 480 (N): CA 56.360 56.360 55.196 1.164 RESID 480 (N): CB 37.416 37.416 39.000 -1.584 RESID 480 (N): H 7.552 7.552 8.572 -1.020 RESID 481 (W): N 122.166 122.166 117.780 4.386 RESID 481 (W): HA 4.477 4.477 4.740 -0.263 RESID 481 (W): C 175.575 175.575 175.744 -0.169 RESID 481 (W): CA 58.762 58.762 58.060 0.702 RESID 481 (W): CB 28.041 28.041 30.424 -2.383 RESID 481 (W): H 8.914 8.914 7.699 1.215 RESID 482 (R): N 116.480 116.480 115.229 1.251 RESID 482 (R): HA 5.968 5.968 5.127 0.841 RESID 482 (R): C 175.807 175.807 174.571 1.236 RESID 482 (R): CA 54.121 54.121 55.276 -1.155 RESID 482 (R): CB 35.124 35.124 33.863 1.261 RESID 482 (R): H 9.147 9.147 9.264 -0.117 RESID 483 (I): N 119.579 119.579 124.376 -4.797 RESID 483 (I): HA 4.985 4.985 4.955 0.030 RESID 483 (I): C 175.670 175.670 175.643 0.027 RESID 483 (I): CA 60.400 60.400 60.478 -0.078 RESID 483 (I): CB 40.227 40.227 39.344 0.883 RESID 483 (I): H 9.000 9.000 8.824 0.176 RESID 484 (K): N 124.737 124.737 128.125 -3.388 RESID 484 (K): HA 5.463 5.463 4.794 0.669 RESID 484 (K): C 175.575 175.575 175.770 -0.195 RESID 484 (K): CA 54.613 54.613 56.480 -1.867 RESID 484 (K): CB 35.041 35.041 33.836 1.205 RESID 484 (K): H 9.678 9.678 8.742 0.936 RESID 485 (R): N 124.090 124.090 125.332 -1.242 RESID 485 (R): HA 5.525 5.525 5.213 0.312 RESID 485 (R): C 174.155 174.155 174.342 -0.187 RESID 485 (R): CA 53.903 53.903 55.455 -1.552 RESID 485 (R): H 9.314 9.314 8.808 0.506 RESID 486 (Q): N 126.576 126.576 126.928 -0.352 RESID 486 (Q): HA 4.842 4.842 4.728 0.114 RESID 486 (Q): C 174.991 174.991 174.539 0.452 RESID 486 (Q): CA 54.831 54.831 54.347 0.484 RESID 486 (Q): CB 31.465 31.465 29.223 2.242 RESID 486 (Q): H 8.831 8.831 8.737 0.094 RESID 487 (V): N 126.712 126.712 124.635 2.077 RESID 487 (V): HA 4.266 4.266 4.206 0.060 RESID 487 (V): C 175.916 175.916 177.664 -1.748 RESID 487 (V): CA 61.820 61.820 61.702 0.118 RESID 487 (V): CB 32.803 32.803 32.652 0.151 RESID 487 (V): H 8.786 8.786 8.504 0.282 RESID 488 (L): N 127.274 127.274 124.920 2.354 RESID 488 (L): HA 4.085 4.085 4.167 -0.082 RESID 488 (L): C 177.158 177.158 177.679 -0.521 RESID 488 (L): CA 56.906 56.906 57.666 -0.760 RESID 488 (L): CB 41.374 41.374 41.715 -0.341 RESID 488 (L): H 8.316 8.316 8.502 -0.186 RESID 489 (E): N 119.647 119.647 119.550 0.097 RESID 489 (E): HA 4.112 4.112 4.179 -0.067 RESID 489 (E): C 176.230 176.230 177.534 -1.304 RESID 489 (E): CA 57.015 57.015 56.787 0.228 RESID 489 (E): CB 28.149 28.149 29.241 -1.092 RESID 489 (E): H 8.636 8.636 8.317 0.319 RESID 490 (G): N 108.819 108.819 107.216 1.603 RESID 490 (G): C 173.568 173.568 173.697 -0.129 RESID 490 (G): CA 44.773 44.773 45.091 -0.318 RESID 490 (G): H 8.160 8.160 8.067 0.093 RESID 491 (E): N 121.009 121.009 122.351 -1.342 RESID 491 (E): HA 4.323 4.323 4.326 -0.003 RESID 491 (E): C 175.725 175.725 175.497 0.228 RESID 491 (E): CA 56.196 56.196 55.577 0.619 RESID 491 (E): CB 30.865 30.865 29.118 1.747 RESID 491 (E): H 8.320 8.320 8.223 0.097 RESID 492 (E): N 123.426 123.426 124.934 -1.508 RESID 492 (E): HA 5.054 5.054 5.506 -0.452 RESID 492 (E): C 175.930 175.930 176.312 -0.382 RESID 492 (E): CA 55.650 55.650 54.728 0.922 RESID 492 (E): CB 32.312 32.312 31.539 0.773 RESID 492 (E): H 8.594 8.594 8.441 0.153 RESID 493 (I): N 119.732 119.732 117.441 2.291 RESID 493 (I): HA 4.788 4.788 4.758 0.030 RESID 493 (I): C 174.647 174.647 174.123 0.524 RESID 493 (I): CA 60.181 60.181 59.249 0.932 RESID 493 (I): CB 41.183 41.183 41.629 -0.446 RESID 493 (I): H 8.523 8.523 8.314 0.209 RESID 494 (A): N 122.166 122.166 124.592 -2.426 RESID 494 (A): HA 5.521 5.521 5.194 0.328 RESID 494 (A): C 174.606 174.606 176.238 -1.632 RESID 494 (A): CA 51.528 51.528 50.957 0.571 RESID 494 (A): CB 22.239 22.239 20.642 1.597 RESID 494 (A): H 8.741 8.741 8.431 0.310 RESID 495 (Y): N 126.729 126.729 127.535 -0.806 RESID 495 (Y): HA 3.094 3.094 3.628 -0.534 RESID 495 (Y): C 173.036 173.036 173.670 -0.634 RESID 495 (Y): CA 56.905 56.905 56.038 0.867 RESID 495 (Y): CB 40.269 40.269 38.636 1.633 RESID 495 (Y): H 8.462 8.462 8.403 0.059 RESID 496 (K): N 128.108 128.108 127.095 1.013 RESID 496 (K): HA 4.822 4.822 4.415 0.407 RESID 496 (K): C 174.906 174.906 174.936 -0.030 RESID 496 (K): CA 53.739 53.739 54.845 -1.106 RESID 496 (K): CB 34.782 34.782 33.154 1.628 RESID 496 (K): H 7.010 7.010 7.284 -0.274 RESID 497 (F): N 125.299 125.299 121.221 4.078 RESID 497 (F): HA 3.932 3.932 4.138 -0.206 RESID 497 (F): C 177.990 177.990 175.781 2.209 RESID 497 (F): CA 59.007 59.007 57.745 1.262 RESID 497 (F): CB 40.981 40.981 40.308 0.673 RESID 497 (F): H 8.509 8.509 8.170 0.339 RESID 498 (T): N 116.191 116.191 111.933 4.258 RESID 498 (T): HA 4.417 4.417 4.655 -0.238 RESID 498 (T): CA 60.855 60.855 59.166 1.689 RESID 498 (T): CB 68.019 68.019 69.530 -1.511 RESID 498 (T): H 8.688 8.688 8.445 0.243 RESID 499 (P): HA 3.948 3.948 4.495 -0.547 RESID 499 (P): C 177.444 177.444 176.913 0.531 RESID 499 (P): CA 66.077 66.077 64.712 1.365 RESID 499 (P): CB 32.776 32.776 31.882 0.894 RESID 500 (K): N 113.552 113.552 116.364 -2.812 RESID 500 (K): HA 4.385 4.385 4.246 0.139 RESID 500 (K): C 176.325 176.325 176.173 0.152 RESID 500 (K): CA 54.995 54.995 56.454 -1.459 RESID 500 (K): CB 31.793 31.793 31.694 0.099 RESID 500 (K): H 8.016 8.016 7.882 0.134 RESID 501 (Y): N 121.860 121.860 121.266 0.594 RESID 501 (Y): HA 3.730 3.730 4.584 -0.854 RESID 501 (Y): C 174.838 174.838 173.578 1.260 RESID 501 (Y): CA 62.310 62.310 57.947 4.363 RESID 501 (Y): CB 38.781 38.781 40.335 -1.554 RESID 501 (Y): H 7.460 7.460 7.775 -0.315 RESID 502 (I): N 129.487 129.487 126.001 3.486 RESID 502 (I): HA 3.928 3.928 4.155 -0.227 RESID 502 (I): C 172.968 172.968 173.196 -0.228 RESID 502 (I): CA 59.308 59.308 59.460 -0.152 RESID 502 (I): CB 40.910 40.910 41.072 -0.162 RESID 502 (I): H 7.168 7.168 8.080 -0.912 RESID 503 (L): N 128.278 128.278 127.214 1.064 RESID 503 (L): HA 4.493 4.493 4.508 -0.015 RESID 503 (L): C 175.834 175.834 174.920 0.914 RESID 503 (L): CA 51.965 51.965 52.992 -1.027 RESID 503 (L): CB 42.548 42.548 43.702 -1.154 RESID 503 (L): H 8.483 8.483 8.137 0.346 RESID 504 (R): N 129.589 129.589 125.766 3.823 RESID 504 (R): HA 3.743 3.743 4.246 -0.503 RESID 504 (R): C 175.233 175.233 175.291 -0.058 RESID 504 (R): CA 56.851 56.851 55.146 1.705 RESID 504 (R): CB 30.292 30.292 30.976 -0.684 RESID 504 (R): H 8.673 8.673 8.400 0.273 RESID 505 (A): N 123.205 123.205 124.174 -0.969 RESID 505 (A): HA 3.522 3.522 4.432 -0.910 RESID 505 (A): C 178.441 178.441 178.371 0.070 RESID 505 (A): CA 53.794 53.794 52.102 1.692 RESID 505 (A): CB 18.910 18.910 18.784 0.126 RESID 505 (A): H 8.564 8.564 8.313 0.251 RESID 506 (G): N 112.241 112.241 111.410 0.831 RESID 506 (G): C 174.278 174.278 174.600 -0.322 RESID 506 (G): CA 46.725 46.725 45.575 1.150 RESID 506 (G): H 7.381 7.381 8.723 -1.342 RESID 507 (Q): N 117.382 117.382 119.410 -2.028 RESID 507 (Q): HA 4.364 4.364 4.715 -0.351 RESID 507 (Q): C 173.937 173.937 174.766 -0.829 RESID 507 (Q): CA 54.558 54.558 53.888 0.670 RESID 507 (Q): CB 30.073 30.073 30.803 -0.730 RESID 507 (Q): H 7.996 7.996 7.566 0.430 RESID 508 (M): N 116.957 116.957 115.649 1.308 RESID 508 (M): HA 5.388 5.388 5.049 0.339 RESID 508 (M): C 175.807 175.807 174.196 1.611 RESID 508 (M): CA 54.067 54.067 54.536 -0.469 RESID 508 (M): CB 37.198 37.198 36.392 0.806 RESID 508 (M): H 8.092 8.092 8.315 -0.223 RESID 509 (V): N 119.340 119.340 121.694 -2.354 RESID 509 (V): HA 4.956 4.956 4.760 0.196 RESID 509 (V): C 172.217 172.217 174.574 -2.357 RESID 509 (V): CA 59.471 59.471 59.816 -0.345 RESID 509 (V): CB 33.676 33.676 34.875 -1.199 RESID 509 (V): H 8.534 8.534 8.332 0.202 RESID 510 (T): N 124.533 124.533 125.061 -0.528 RESID 510 (T): HA 4.586 4.586 4.655 -0.069 RESID 510 (T): C 172.215 172.215 174.219 -2.004 RESID 510 (T): CA 62.119 62.119 61.744 0.375 RESID 510 (T): CB 69.407 69.407 68.577 0.830 RESID 510 (T): H 8.301 8.301 8.752 -0.451 RESID 511 (V): N 127.002 127.002 128.754 -1.752 RESID 511 (V): HA 4.596 4.596 4.525 0.071 RESID 511 (V): C 176.667 176.667 175.526 1.141 RESID 511 (V): CA 61.382 61.382 62.011 -0.629 RESID 511 (V): CB 30.945 30.945 31.187 -0.242 RESID 511 (V): H 8.796 8.796 8.642 0.154 RESID 512 (W): N 131.479 131.479 129.376 2.103 RESID 512 (W): HA 5.338 5.338 5.135 0.203 RESID 512 (W): C 176.885 176.885 175.411 1.474 RESID 512 (W): CA 56.442 56.442 57.165 -0.723 RESID 512 (W): CB 30.701 30.701 31.947 -1.246 RESID 512 (W): H 9.924 9.924 8.463 1.461 RESID 513 (A): N 123.954 123.954 120.537 3.417 RESID 513 (A): HA 4.308 4.308 5.159 -0.851 RESID 513 (A): C 178.140 178.140 178.109 0.031 RESID 513 (A): CA 52.211 52.211 50.463 1.748 RESID 513 (A): CB 18.745 18.745 20.816 -2.071 RESID 513 (A): H 9.048 9.048 8.566 0.482 RESID 514 (A): N 125.146 125.146 125.127 0.019 RESID 514 (A): HA 3.951 3.951 4.249 -0.298 RESID 514 (A): C 179.519 179.519 179.537 -0.018 RESID 514 (A): CA 54.804 54.804 55.020 -0.216 RESID 514 (A): CB 18.582 18.582 19.201 -0.619 RESID 514 (A): H 8.341 8.341 8.383 -0.042 RESID 515 (G): N 103.388 103.388 105.254 -1.866 RESID 515 (G): C 174.674 174.674 174.647 0.027 RESID 515 (G): CA 45.878 45.878 45.234 0.644 RESID 515 (G): H 7.996 7.996 8.112 -0.116 RESID 516 (A): N 120.140 120.140 123.178 -3.038 RESID 516 (A): HA 4.344 4.344 4.561 -0.217 RESID 516 (A): C 177.690 177.690 177.481 0.209 RESID 516 (A): CA 53.139 53.139 51.644 1.495 RESID 516 (A): CB 20.547 20.547 19.121 1.426 RESID 516 (A): H 7.474 7.474 7.482 -0.008 RESID 517 (G): N 105.720 105.720 108.315 -2.595 RESID 517 (G): C 173.650 173.650 173.886 -0.236 RESID 517 (G): CA 46.014 46.014 45.299 0.715 RESID 517 (G): H 7.779 7.779 8.021 -0.242 RESID 518 (V): N 121.537 121.537 119.581 1.956 RESID 518 (V): HA 3.585 3.585 4.238 -0.653 RESID 518 (V): C 174.851 174.851 173.634 1.217 RESID 518 (V): CA 61.274 61.274 61.007 0.267 RESID 518 (V): CB 33.376 33.376 33.921 -0.545 RESID 518 (V): H 7.499 7.499 7.527 -0.028 RESID 519 (A): N 128.295 128.295 129.687 -1.392 RESID 519 (A): HA 4.192 4.192 4.584 -0.392 RESID 519 (A): C 176.680 176.680 176.411 0.269 RESID 519 (A): CA 51.283 51.283 50.682 0.601 RESID 519 (A): CB 19.292 19.292 19.978 -0.686 RESID 519 (A): H 7.960 7.960 8.128 -0.168 RESID 520 (H): N 122.643 122.643 122.100 0.543 RESID 520 (H): HA 4.033 4.033 4.462 -0.429 RESID 520 (H): C 175.793 175.793 174.487 1.306 RESID 520 (H): CA 58.653 58.653 56.536 2.116 RESID 520 (H): CB 32.285 32.285 29.517 2.768 RESID 520 (H): H 8.394 8.394 8.807 -0.413 RESID 521 (S): N 121.247 121.247 123.724 -2.477 RESID 521 (S): HA 4.629 4.629 4.721 -0.092 RESID 521 (S): CA 55.843 55.843 55.941 -0.098 RESID 521 (S): CB 62.367 62.367 63.636 -1.269 RESID 521 (S): H 8.569 8.569 8.388 0.181 RESID 522 (P): HA 4.002 4.002 4.891 -0.889 RESID 522 (P): CA 62.244 62.244 62.282 -0.038 RESID 522 (P): CB 30.931 30.931 31.535 -0.604 RESID 523 (P): HA 4.672 4.672 5.038 -0.366 RESID 523 (P): C 177.786 177.786 177.654 0.132 RESID 523 (P): CA 64.003 64.003 63.674 0.329 RESID 523 (P): CB 34.905 34.905 32.685 2.220 RESID 524 (S): N 117.212 117.212 116.691 0.521 RESID 524 (S): HA 4.678 4.678 4.594 0.084 RESID 524 (S): C 174.851 174.851 174.333 0.518 RESID 524 (S): CA 61.874 61.874 60.165 1.709 RESID 524 (S): CB 64.057 64.057 64.281 -0.224 RESID 524 (S): H 8.463 8.463 8.059 0.404 RESID 525 (T): N 121.588 121.588 118.741 2.847 RESID 525 (T): HA 4.859 4.859 5.126 -0.267 RESID 525 (T): C 172.094 172.094 172.637 -0.543 RESID 525 (T): CA 62.309 62.309 61.894 0.415 RESID 525 (T): CB 70.281 70.281 70.607 -0.326 RESID 525 (T): H 7.631 7.631 7.916 -0.285 RESID 526 (L): N 127.274 127.274 129.851 -2.577 RESID 526 (L): HA 5.131 5.131 5.057 0.074 RESID 526 (L): C 175.916 175.916 176.032 -0.116 RESID 526 (L): CA 52.075 52.075 53.775 -1.700 RESID 526 (L): CB 43.790 43.790 42.978 0.812 RESID 526 (L): H 8.977 8.977 8.393 0.584 RESID 527 (V): N 124.056 124.056 124.696 -0.640 RESID 527 (V): HA 4.869 4.869 4.396 0.473 RESID 527 (V): C 176.230 176.230 175.832 0.398 RESID 527 (V): CA 61.519 61.519 62.105 -0.586 RESID 527 (V): CB 33.704 33.704 32.679 1.025 RESID 527 (V): H 10.724 10.724 8.653 2.071 RESID 528 (W): N 132.586 132.586 131.870 0.716 RESID 528 (W): HA 4.965 4.965 4.459 0.506 RESID 528 (W): C 173.391 173.391 174.806 -1.415 RESID 528 (W): CA 53.303 53.303 55.049 -1.746 RESID 528 (W): CB 28.245 28.245 28.033 0.212 RESID 528 (W): H 9.400 9.400 9.182 0.218 RESID 529 (K): N 126.644 126.644 128.307 -1.663 RESID 529 (K): HA 3.839 3.839 4.159 -0.320 RESID 529 (K): C 177.581 177.581 177.117 0.464 RESID 529 (K): CA 58.543 58.543 57.592 0.951 RESID 529 (K): CB 32.176 32.176 32.295 -0.119 RESID 529 (K): H 8.153 8.153 8.065 0.088 RESID 530 (G): N 110.385 110.385 113.656 -3.271 RESID 530 (G): C 172.367 172.367 173.857 -1.490 RESID 530 (G): CA 45.278 45.278 44.725 0.553 RESID 530 (G): H 8.363 8.363 8.540 -0.177 RESID 531 (Q): N 121.162 121.162 123.518 -2.356 RESID 531 (Q): HA 3.972 3.972 4.140 -0.168 RESID 531 (Q): CA 52.620 52.620 54.455 -1.835 RESID 531 (Q): CB 27.595 27.595 27.719 -0.124 RESID 531 (Q): H 6.815 6.815 7.410 -0.595 RESID 532 (S): N 122.728 122.728 121.978 0.750 RESID 532 (S): HA 3.866 3.866 4.368 -0.502 RESID 532 (S): C 174.537 174.537 175.772 -1.235 RESID 532 (S): CA 61.983 61.983 60.779 1.204 RESID 532 (S): CB 62.802 62.802 63.217 -0.415 RESID 532 (S): H 8.662 8.662 8.660 0.002 RESID 533 (S): N 110.811 110.811 114.426 -3.615 RESID 533 (S): HA 4.240 4.240 4.565 -0.325 RESID 533 (S): C 174.087 174.087 173.610 0.477 RESID 533 (S): CA 56.633 56.633 58.964 -2.331 RESID 533 (S): CB 64.658 64.658 64.045 0.613 RESID 533 (S): H 7.134 7.134 7.584 -0.450 RESID 534 (W): N 126.133 126.133 119.571 6.562 RESID 534 (W): HA 4.098 4.098 4.095 0.003 RESID 534 (W): C 176.066 176.066 175.238 0.828 RESID 534 (W): CA 60.127 60.127 58.256 1.871 RESID 534 (W): CB 28.764 28.764 28.679 0.085 RESID 534 (W): H 9.764 9.764 7.452 2.312 RESID 535 (G): N 105.907 105.907 104.906 1.001 RESID 535 (G): C 172.217 172.217 174.193 -1.976 RESID 535 (G): CA 44.240 44.240 45.053 -0.813 RESID 535 (G): H 8.095 8.095 7.578 0.517 RESID 536 (T): N 111.253 111.253 112.218 -0.965 RESID 536 (T): HA 3.859 3.859 4.289 -0.430 RESID 536 (T): C 172.872 172.872 174.432 -1.560 RESID 536 (T): CA 59.635 59.635 62.182 -2.547 RESID 536 (T): CB 70.526 70.526 69.506 1.020 RESID 536 (T): H 7.913 7.913 7.728 0.185 RESID 537 (G): N 107.712 107.712 108.846 -1.134 RESID 537 (G): C 172.709 172.709 172.929 -0.220 RESID 537 (G): CA 45.166 45.166 45.181 -0.015 RESID 537 (G): H 7.533 7.533 7.732 -0.199 RESID 538 (E): N 118.864 118.864 119.980 -1.116 RESID 538 (E): HA 4.136 4.136 4.289 -0.153 RESID 538 (E): C 176.353 176.353 175.234 1.119 RESID 538 (E): CA 58.352 58.352 57.831 0.521 RESID 538 (E): CB 30.156 30.156 30.550 -0.394 RESID 538 (E): H 8.558 8.558 8.886 -0.328 RESID 539 (S): N 110.419 110.419 112.375 -1.956 RESID 539 (S): HA 4.963 4.963 5.092 -0.129 RESID 539 (S): C 173.787 173.787 172.996 0.791 RESID 539 (S): CA 57.125 57.125 57.341 -0.216 RESID 539 (S): CB 64.439 64.439 65.271 -0.832 RESID 539 (S): H 7.620 7.620 7.845 -0.225 RESID 540 (F): N 118.778 118.778 119.454 -0.676 RESID 540 (F): HA 5.081 5.081 5.253 -0.172 RESID 540 (F): C 176.052 176.052 173.667 2.385 RESID 540 (F): CA 56.789 56.789 56.370 0.419 RESID 540 (F): CB 40.760 40.760 42.129 -1.369 RESID 540 (F): H 8.318 8.318 8.483 -0.165 RESID 542 (T): HA 5.468 5.468 5.200 0.268 RESID 542 (T): C 172.381 172.381 173.545 -1.164 RESID 542 (T): CA 61.818 61.818 62.111 -0.293 RESID 542 (T): CB 70.990 70.990 70.214 0.776 RESID 543 (V): N 124.771 124.771 128.154 -3.383 RESID 543 (V): HA 4.864 4.864 4.547 0.317 RESID 543 (V): C 173.132 173.132 174.159 -1.027 RESID 543 (V): CA 60.099 60.099 60.990 -0.891 RESID 543 (V): CB 36.433 36.433 33.993 2.440 RESID 543 (V): H 9.380 9.380 8.972 0.408 RESID 544 (L): N 128.789 128.789 130.331 -1.542 RESID 544 (L): HA 5.320 5.320 4.646 0.674 RESID 544 (L): C 174.237 174.237 174.695 -0.458 RESID 544 (L): CA 53.193 53.193 54.666 -1.473 RESID 544 (L): CB 45.879 45.879 42.871 3.008 RESID 544 (L): H 8.948 8.948 8.401 0.547 RESID 545 (V): N 127.002 127.002 126.478 0.524 RESID 545 (V): HA 4.854 4.854 4.363 0.491 RESID 545 (V): C 175.206 175.206 174.098 1.108 RESID 545 (V): CA 59.334 59.334 60.557 -1.223 RESID 545 (V): CB 34.495 34.495 35.298 -0.803 RESID 545 (V): H 9.564 9.564 8.786 0.778 RESID 546 (N): N 121.179 121.179 123.453 -2.274 RESID 546 (N): HA 2.897 2.897 3.608 -0.711 RESID 546 (N): C 176.885 176.885 176.268 0.617 RESID 546 (N): CA 50.409 50.409 51.303 -0.894 RESID 546 (N): CB 36.639 36.639 39.910 -3.271 RESID 546 (N): H 8.016 8.016 8.052 -0.036 RESID 547 (A): N 119.834 119.834 125.541 -5.707 RESID 547 (A): HA 3.866 3.866 4.030 -0.164 RESID 547 (A): C 177.772 177.772 179.042 -1.270 RESID 547 (A): CA 54.504 54.504 55.353 -0.849 RESID 547 (A): CB 18.200 18.200 18.649 -0.449 RESID 547 (A): H 6.444 6.444 8.598 -2.154 RESID 548 (D): N 115.646 115.646 116.386 -0.740 RESID 548 (D): HA 4.644 4.644 4.354 0.290 RESID 548 (D): C 176.052 176.052 177.621 -1.569 RESID 548 (D): CA 54.067 54.067 55.618 -1.551 RESID 548 (D): CB 41.674 41.674 41.077 0.597 RESID 548 (D): H 7.181 7.181 8.287 -1.106 RESID 549 (G): N 107.167 107.167 106.527 0.640 RESID 549 (G): C 173.841 173.841 173.218 0.623 RESID 549 (G): CA 45.455 45.455 44.932 0.523 RESID 549 (G): H 7.738 7.738 7.769 -0.031 RESID 550 (E): N 121.196 121.196 120.598 0.598 RESID 550 (E): HA 4.112 4.112 4.198 -0.086 RESID 550 (E): C 175.588 175.588 175.771 -0.183 RESID 550 (E): CA 54.831 54.831 55.958 -1.127 RESID 550 (E): CB 29.937 29.937 29.410 0.527 RESID 550 (E): H 7.587 7.587 8.303 -0.716 RESID 551 (E): N 123.886 123.886 125.800 -1.914 RESID 551 (E): HA 4.276 4.276 4.110 0.166 RESID 551 (E): C 176.817 176.817 176.561 0.256 RESID 551 (E): CA 56.796 56.796 56.781 0.015 RESID 551 (E): CB 28.955 28.955 29.608 -0.653 RESID 551 (E): H 8.697 8.697 8.706 -0.009 RESID 552 (V): N 120.055 120.055 119.433 0.622 RESID 552 (V): HA 4.364 4.364 4.186 0.178 RESID 552 (V): C 175.998 175.998 175.254 0.744 RESID 552 (V): CA 61.655 61.655 62.248 -0.593 RESID 552 (V): CB 33.049 33.049 32.672 0.377 RESID 552 (V): H 8.845 8.845 8.112 0.733 RESID 553 (A): N 122.098 122.098 121.931 0.167 RESID 553 (A): HA 4.890 4.890 4.690 0.200 RESID 553 (A): C 175.261 175.261 175.172 0.089 RESID 553 (A): CA 52.757 52.757 52.198 0.559 RESID 553 (A): CB 22.267 22.267 21.764 0.503 RESID 553 (A): H 7.788 7.788 7.811 -0.023 RESID 554 (M): N 118.217 118.217 117.979 0.238 RESID 554 (M): HA 5.286 5.286 5.245 0.041 RESID 554 (M): C 174.428 174.428 174.323 0.105 RESID 554 (M): CA 55.104 55.104 54.267 0.837 RESID 554 (M): CB 35.342 35.342 36.279 -0.937 RESID 554 (M): H 8.693 8.693 8.468 0.225 RESID 555 (R): N 122.132 122.132 121.080 1.052 RESID 555 (R): HA 4.900 4.900 4.626 0.274 RESID 555 (R): CA 56.388 56.388 56.234 0.154 RESID 555 (R): CB 34.378 34.378 33.552 0.826 RESID 555 (R): H 8.919 8.919 9.052 -0.133 RESID 556 (T): HA 4.685 4.685 4.461 0.224 RESID 556 (T): C 172.436 172.436 173.995 -1.559 RESID 556 (T): CA 61.382 61.382 62.952 -1.570 RESID 556 (T): CB 70.444 70.444 69.376 1.068 RESID 557 (V): N 124.976 124.976 125.866 -0.890 RESID 557 (V): HA 4.146 4.146 4.149 -0.003 RESID 557 (V): C 173.937 173.937 173.936 0.001 RESID 557 (V): CA 61.109 61.109 60.249 0.860 RESID 557 (V): CB 33.759 33.759 33.599 0.161 RESID 557 (V): H 8.127 8.127 8.565 -0.438 RESID 558 (K): N 125.384 125.384 123.321 2.063 RESID 558 (K): HA 4.706 4.706 4.768 -0.062 RESID 558 (K): C 175.534 175.534 175.692 -0.158 RESID 558 (K): CA 54.886 54.886 53.821 1.065 RESID 558 (K): CB 34.673 34.673 32.909 1.764 RESID 558 (K): H 8.289 8.289 8.273 0.016 RESID 559 (K): N 124.005 124.005 128.709 -4.704 RESID 559 (K): HA 4.310 4.310 4.037 0.273 RESID 559 (K): C 176.571 176.571 175.764 0.807 RESID 559 (K): CA 56.742 56.742 58.230 -1.488 RESID 559 (K): CB 33.362 33.362 31.996 1.366 RESID 559 (K): H 8.461 8.461 8.479 -0.018 RESID 560 (S): N 117.195 117.195 119.280 -2.085 RESID 560 (S): HA 4.384 4.384 4.551 -0.167 RESID 560 (S): C 174.565 174.565 175.047 -0.482 RESID 560 (S): CA 58.434 58.434 58.227 0.207 RESID 560 (S): CB 63.812 63.812 63.720 0.092 RESID 560 (S): H 8.465 8.465 8.543 -0.078 RESID 561 (S): N 118.149 118.149 120.978 -2.829 RESID 561 (S): HA 4.412 4.412 4.407 0.005 RESID 561 (S): C 174.456 174.456 173.912 0.544 RESID 561 (S): CA 58.489 58.489 59.617 -1.128 RESID 561 (S): CB 63.811 63.811 63.883 -0.072 RESID 561 (S): H 8.336 8.336 8.368 -0.032 RESID 562 (V): N 121.332 121.332 125.118 -3.786 RESID 562 (V): HA 4.035 4.035 4.318 -0.283 RESID 562 (V): C 176.066 176.066 174.547 1.519 RESID 562 (V): CA 62.446 62.446 62.911 -0.465 RESID 562 (V): CB 32.394 32.394 32.172 0.222 RESID 562 (V): H 7.982 7.982 8.464 -0.482 RESID 563 (M): N 124.022 124.022 124.495 -0.473 RESID 563 (M): HA 4.385 4.385 4.883 -0.498 RESID 563 (M): C 176.039 176.039 175.834 0.205 RESID 563 (M): CA 55.350 55.350 54.375 0.975 RESID 563 (M): CB 32.503 32.503 34.521 -2.018 RESID 563 (M): H 8.295 8.295 7.993 0.302 RESID 564 (R): N 122.677 122.677 121.989 0.688 RESID 564 (R): HA 4.262 4.262 4.433 -0.171 RESID 564 (R): C 176.298 176.298 176.020 0.278 RESID 564 (R): CA 56.087 56.087 55.702 0.385 RESID 564 (R): CB 30.702 30.702 30.610 0.092 RESID 564 (R): H 8.295 8.295 8.359 -0.064 RESID 565 (E): N 121.945 121.945 122.126 -0.181 RESID 565 (E): HA 4.160 4.160 4.366 -0.206 RESID 565 (E): C 176.080 176.080 176.344 -0.264 RESID 565 (E): CA 56.906 56.906 56.347 0.559 RESID 565 (E): CB 29.774 29.774 30.170 -0.396 RESID 565 (E): H 8.470 8.470 8.498 -0.028 RESID 566 (N): N 118.761 118.761 124.186 -5.425 RESID 566 (N): HA 4.617 4.617 4.778 -0.161 RESID 566 (N): C 175.315 175.315 175.477 -0.162 RESID 566 (N): CA 53.193 53.193 52.231 0.962 RESID 566 (N): CB 38.836 38.836 37.906 0.930 RESID 566 (N): H 8.341 8.341 8.751 -0.410 RESID 567 (E): N 121.349 121.349 120.864 0.485 RESID 567 (E): HA 4.152 4.152 4.187 -0.035 RESID 567 (E): C 176.243 176.243 176.639 -0.396 RESID 567 (E): CA 56.906 56.906 57.249 -0.343 RESID 567 (E): CB 29.992 29.992 29.934 0.058 RESID 567 (E): H 8.349 8.349 7.924 0.425 RESID 568 (N): N 118.761 118.761 117.821 0.940 RESID 568 (N): HA 4.712 4.712 4.452 0.260 RESID 568 (N): C 174.551 174.551 173.862 0.689 RESID 568 (N): CA 53.193 53.193 53.923 -0.730 RESID 568 (N): CB 39.327 39.327 37.735 1.592 RESID 568 (N): H 8.397 8.397 8.313 0.084 N HA C CA CB H RESID 451 (S): -1.167 0.192 -0.353 0.155 2.028 0.269 RESID 452 (G): -4.608 ----- -0.446 -0.027 ----- -0.273 RESID 453 (S): 0.955 -0.083 -0.698 -1.376 -0.107 0.477 RESID 454 (V): 3.897 0.764 -0.173 0.278 -0.850 -0.187 RESID 455 (S): 1.383 -0.260 1.139 0.107 0.007 0.292 RESID 456 (I): -2.407 -0.082 0.131 -0.063 -0.254 -0.344 RESID 457 (E): 0.241 -0.088 -1.681 -2.040 -1.200 -0.478 RESID 458 (E): -0.428 -0.473 -0.416 2.566 -0.939 -0.676 RESID 459 (I): 3.012 -0.321 -0.717 -0.026 -1.742 -0.076 RESID 460 (D): 0.356 0.033 0.881 -0.067 0.585 -0.744 RESID 461 (L): 6.851 -0.054 0.063 -0.022 -0.775 0.745 RESID 462 (E): -1.979 -0.038 0.109 -1.248 -1.208 -0.210 RESID 463 (G): -0.361 ----- -0.113 1.960 ----- -0.682 RESID 464 (K): -0.388 0.257 1.998 2.293 -0.295 1.437 RESID 465 (F): -2.612 0.628 1.463 1.320 -0.336 -0.232 RESID 466 (V): -0.414 -0.388 -1.670 1.560 2.429 -0.654 RESID 467 (Q): -1.761 0.655 0.059 -0.776 5.368 -0.032 RESID 468 (L): -4.881 0.504 -0.244 -1.290 0.805 -0.080 RESID 469 (K): -2.060 -0.011 -1.279 0.573 1.804 -0.109 RESID 470 (N): -2.405 -0.129 -0.017 -2.007 -2.947 -0.468 RESID 471 (N): -1.546 -0.290 0.081 0.945 0.074 0.335 RESID 472 (S): 0.933 0.259 -1.817 -0.636 1.786 0.333 RESID 473 (D): -1.962 -0.093 -0.439 -1.578 -0.994 -0.258 RESID 474 (K): 0.481 0.187 0.078 -0.669 1.246 0.764 RESID 475 (D): 4.925 -0.367 -1.004 0.958 -0.743 0.405 RESID 476 (Q): -1.826 0.016 -1.095 -0.965 1.865 -0.184 RESID 477 (S): 0.512 0.099 0.744 0.153 -0.110 0.167 RESID 478 (L): 1.448 -1.690 -0.473 -1.684 -2.419 0.354 RESID 479 (G): 0.220 ----- 1.321 2.080 ----- -0.987 RESID 480 (N): -2.090 -0.316 -0.603 1.164 -1.584 -1.020 RESID 481 (W): 4.386 -0.263 -0.169 0.702 -2.383 1.215 RESID 482 (R): 1.251 0.841 1.236 -1.155 1.261 -0.117 RESID 483 (I): -4.797 0.030 0.027 -0.078 0.883 0.176 RESID 484 (K): -3.388 0.669 -0.195 -1.867 1.205 0.936 RESID 485 (R): -1.242 0.312 -0.187 -1.552 ----- 0.506 RESID 486 (Q): -0.352 0.114 0.452 0.484 2.242 0.094 RESID 487 (V): 2.077 0.060 -1.748 0.118 0.151 0.282 RESID 488 (L): 2.354 -0.082 -0.521 -0.760 -0.341 -0.186 RESID 489 (E): 0.097 -0.067 -1.304 0.228 -1.092 0.319 RESID 490 (G): 1.603 ----- -0.129 -0.318 ----- 0.093 RESID 491 (E): -1.342 -0.003 0.228 0.619 1.747 0.097 RESID 492 (E): -1.508 -0.452 -0.382 0.922 0.773 0.153 RESID 493 (I): 2.291 0.030 0.524 0.932 -0.446 0.209 RESID 494 (A): -2.426 0.328 -1.632 0.571 1.597 0.310 RESID 495 (Y): -0.806 -0.534 -0.634 0.867 1.633 0.059 RESID 496 (K): 1.013 0.407 -0.030 -1.106 1.628 -0.274 RESID 497 (F): 4.078 -0.206 2.209 1.262 0.673 0.339 RESID 498 (T): 4.258 -0.238 ----- 1.689 -1.511 0.243 RESID 499 (P): ----- -0.547 0.531 1.365 0.894 ----- RESID 500 (K): -2.812 0.139 0.152 -1.459 0.099 0.134 RESID 501 (Y): 0.594 -0.854 1.260 4.363 -1.554 -0.315 RESID 502 (I): 3.486 -0.227 -0.228 -0.152 -0.162 -0.912 RESID 503 (L): 1.064 -0.015 0.914 -1.027 -1.154 0.346 RESID 504 (R): 3.823 -0.503 -0.058 1.705 -0.684 0.273 RESID 505 (A): -0.969 -0.910 0.070 1.692 0.126 0.251 RESID 506 (G): 0.831 ----- -0.322 1.150 ----- -1.342 RESID 507 (Q): -2.028 -0.351 -0.829 0.670 -0.730 0.430 RESID 508 (M): 1.308 0.339 1.611 -0.469 0.806 -0.223 RESID 509 (V): -2.354 0.196 -2.357 -0.345 -1.199 0.202 RESID 510 (T): -0.528 -0.069 -2.004 0.375 0.830 -0.451 RESID 511 (V): -1.752 0.071 1.141 -0.629 -0.242 0.154 RESID 512 (W): 2.103 0.203 1.474 -0.723 -1.246 1.461 RESID 513 (A): 3.417 -0.851 0.031 1.748 -2.071 0.482 RESID 514 (A): 0.019 -0.298 -0.018 -0.216 -0.619 -0.042 RESID 515 (G): -1.866 ----- 0.027 0.644 ----- -0.116 RESID 516 (A): -3.038 -0.217 0.209 1.495 1.426 -0.008 RESID 517 (G): -2.595 ----- -0.236 0.715 ----- -0.242 RESID 518 (V): 1.956 -0.653 1.217 0.267 -0.545 -0.028 RESID 519 (A): -1.392 -0.392 0.269 0.601 -0.686 -0.168 RESID 520 (H): 0.543 -0.429 1.306 2.116 2.768 -0.413 RESID 521 (S): -2.477 -0.092 ----- -0.098 -1.269 0.181 RESID 522 (P): ----- -0.889 ----- -0.038 -0.604 ----- RESID 523 (P): ----- -0.366 0.132 0.329 2.220 ----- RESID 524 (S): 0.521 0.084 0.518 1.709 -0.224 0.404 RESID 525 (T): 2.847 -0.267 -0.543 0.415 -0.326 -0.285 RESID 526 (L): -2.577 0.074 -0.116 -1.700 0.812 0.584 RESID 527 (V): -0.640 0.473 0.398 -0.586 1.025 2.071 RESID 528 (W): 0.716 0.506 -1.415 -1.746 0.212 0.218 RESID 529 (K): -1.663 -0.320 0.464 0.951 -0.119 0.088 RESID 530 (G): -3.271 ----- -1.490 0.553 ----- -0.177 RESID 531 (Q): -2.356 -0.168 ----- -1.835 -0.124 -0.595 RESID 532 (S): 0.750 -0.502 -1.235 1.204 -0.415 0.002 RESID 533 (S): -3.615 -0.325 0.477 -2.331 0.613 -0.450 RESID 534 (W): 6.562 0.003 0.828 1.871 0.085 2.312 RESID 535 (G): 1.001 ----- -1.976 -0.813 ----- 0.517 RESID 536 (T): -0.965 -0.430 -1.560 -2.547 1.020 0.185 RESID 537 (G): -1.134 ----- -0.220 -0.015 ----- -0.199 RESID 538 (E): -1.116 -0.153 1.119 0.521 -0.394 -0.328 RESID 539 (S): -1.956 -0.129 0.791 -0.216 -0.832 -0.225 RESID 540 (F): -0.676 -0.172 2.385 0.419 -1.369 -0.165 RESID 542 (T): ----- 0.268 -1.164 -0.293 0.776 ----- RESID 543 (V): -3.383 0.317 -1.027 -0.891 2.440 0.408 RESID 544 (L): -1.542 0.674 -0.458 -1.473 3.008 0.547 RESID 545 (V): 0.524 0.491 1.108 -1.223 -0.803 0.778 RESID 546 (N): -2.274 -0.711 0.617 -0.894 -3.271 -0.036 RESID 547 (A): -5.707 -0.164 -1.270 -0.849 -0.449 -2.154 RESID 548 (D): -0.740 0.290 -1.569 -1.551 0.597 -1.106 RESID 549 (G): 0.640 ----- 0.623 0.523 ----- -0.031 RESID 550 (E): 0.598 -0.086 -0.183 -1.127 0.527 -0.716 RESID 551 (E): -1.914 0.166 0.256 0.015 -0.653 -0.009 RESID 552 (V): 0.622 0.178 0.744 -0.593 0.377 0.733 RESID 553 (A): 0.167 0.200 0.089 0.559 0.503 -0.023 RESID 554 (M): 0.238 0.041 0.105 0.837 -0.937 0.225 RESID 555 (R): 1.052 0.274 ----- 0.154 0.826 -0.133 RESID 556 (T): ----- 0.224 -1.559 -1.570 1.068 ----- RESID 557 (V): -0.890 -0.003 0.001 0.860 0.161 -0.438 RESID 558 (K): 2.063 -0.062 -0.158 1.065 1.764 0.016 RESID 559 (K): -4.704 0.273 0.807 -1.488 1.366 -0.018 RESID 560 (S): -2.085 -0.167 -0.482 0.207 0.092 -0.078 RESID 561 (S): -2.829 0.005 0.544 -1.128 -0.072 -0.032 RESID 562 (V): -3.786 -0.283 1.519 -0.465 0.222 -0.482 RESID 563 (M): -0.473 -0.498 0.205 0.975 -2.018 0.302 RESID 564 (R): 0.688 -0.171 0.278 0.385 0.092 -0.064 RESID 565 (E): -0.181 -0.206 -0.264 0.559 -0.396 -0.028 RESID 566 (N): -5.425 -0.161 -0.162 0.962 0.930 -0.410 RESID 567 (E): 0.485 -0.035 -0.396 -0.343 0.058 0.425 RESID 568 (N): 0.940 0.260 0.689 -0.730 1.592 0.084 DATA CS_STAT_INFO N RMS: 2.413 ppm Count: 113 Average Difference: 0.340 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 129 Average Difference: 0.023 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 113 Average Difference: 0.043 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 118 Average Difference: -0.055 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.342 ppm Count: 106 Average Difference: -0.130 +/- 1.342 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 113 Average Difference: -0.033 +/- 0.587 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 125.116 0.064 RESID 450 (A): HA 4.706 4.706 4.587 0.119 RESID 450 (A): C 177.226 177.226 177.796 -0.570 RESID 450 (A): CA 52.757 52.757 51.578 1.179 RESID 450 (A): CB 20.411 20.411 19.500 0.911 RESID 450 (A): H 8.484 8.484 8.212 0.272 RESID 451 (S): N 115.714 115.714 119.857 -4.143 RESID 451 (S): HA 4.513 4.513 4.389 0.124 RESID 451 (S): C 174.742 174.742 175.861 -1.119 RESID 451 (S): CA 58.516 58.516 57.987 0.528 RESID 451 (S): CB 64.159 64.159 61.871 2.288 RESID 451 (S): H 8.487 8.487 8.571 -0.084 RESID 452 (G): N 111.509 111.509 115.117 -3.608 RESID 452 (G): C 174.401 174.401 174.996 -0.595 RESID 452 (G): CA 45.059 45.059 46.002 -0.943 RESID 452 (G): H 8.198 8.198 8.607 -0.409 RESID 453 (S): N 116.191 116.191 115.145 1.046 RESID 453 (S): HA 4.364 4.364 4.181 0.183 RESID 453 (S): C 173.432 173.432 173.160 0.272 RESID 453 (S): CA 59.744 59.744 59.920 -0.176 RESID 453 (S): CB 64.335 64.335 62.998 1.337 RESID 453 (S): H 8.494 8.494 8.349 0.145 RESID 454 (V): N 121.656 121.656 118.720 2.936 RESID 454 (V): HA 5.035 5.035 4.388 0.647 RESID 454 (V): C 174.606 174.606 174.991 -0.385 RESID 454 (V): CA 61.055 61.055 61.188 -0.133 RESID 454 (V): CB 32.503 32.503 33.620 -1.117 RESID 454 (V): H 7.830 7.830 7.611 0.219 RESID 455 (S): N 119.323 119.323 120.568 -1.245 RESID 455 (S): HA 4.672 4.672 4.883 -0.211 RESID 455 (S): C 174.426 174.426 173.386 1.040 RESID 455 (S): CA 55.268 55.268 55.547 -0.279 RESID 455 (S): CB 65.162 65.162 65.701 -0.539 RESID 455 (S): H 9.065 9.065 8.752 0.313 RESID 456 (I): N 119.468 119.468 121.957 -2.489 RESID 456 (I): HA 4.180 4.180 4.184 -0.004 RESID 456 (I): C 175.506 175.506 175.128 0.378 RESID 456 (I): CA 61.328 61.328 61.327 0.001 RESID 456 (I): CB 37.962 37.962 38.021 -0.059 RESID 456 (I): H 8.295 8.295 8.544 -0.249 RESID 457 (E): N 129.726 129.726 128.806 0.920 RESID 457 (E): HA 4.228 4.228 4.223 0.005 RESID 457 (E): C 175.179 175.179 176.345 -1.166 RESID 457 (E): CA 55.432 55.432 58.050 -2.618 RESID 457 (E): CB 30.142 30.142 30.512 -0.370 RESID 457 (E): H 8.393 8.393 8.484 -0.091 RESID 458 (E): N 117.076 117.076 115.948 1.128 RESID 458 (E): HA 4.168 4.168 4.638 -0.470 RESID 458 (E): C 174.701 174.701 174.559 0.142 RESID 458 (E): CA 56.906 56.906 55.243 1.663 RESID 458 (E): CB 31.848 31.848 34.038 -2.191 RESID 458 (E): H 7.489 7.489 7.993 -0.504 RESID 459 (I): N 122.183 122.183 119.834 2.349 RESID 459 (I): HA 3.764 3.764 4.075 -0.311 RESID 459 (I): C 174.169 174.169 174.259 -0.090 RESID 459 (I): CA 59.526 59.526 59.730 -0.204 RESID 459 (I): CB 40.309 40.309 40.817 -0.508 RESID 459 (I): H 8.126 8.126 8.282 -0.156 RESID 460 (D): N 123.205 123.205 124.757 -1.552 RESID 460 (D): HA 4.183 4.183 4.286 -0.103 RESID 460 (D): C 178.318 178.318 177.124 1.194 RESID 460 (D): CA 53.930 53.930 53.210 0.720 RESID 460 (D): CB 42.807 42.807 41.625 1.182 RESID 460 (D): H 6.704 6.704 7.587 -0.883 RESID 461 (L): N 128.551 128.551 123.411 5.140 RESID 461 (L): HA 4.064 4.064 4.308 -0.244 RESID 461 (L): C 177.513 177.513 177.669 -0.156 RESID 461 (L): CA 57.124 57.124 56.254 0.870 RESID 461 (L): CB 41.237 41.237 41.244 -0.007 RESID 461 (L): H 9.012 9.012 8.396 0.617 RESID 462 (E): N 115.101 115.101 119.264 -4.163 RESID 462 (E): HA 4.283 4.283 4.278 0.005 RESID 462 (E): C 177.062 177.062 177.012 0.050 RESID 462 (E): CA 55.759 55.759 57.213 -1.454 RESID 462 (E): CB 29.569 29.569 29.932 -0.363 RESID 462 (E): H 7.588 7.588 7.859 -0.271 RESID 463 (G): N 106.299 106.299 106.271 0.028 RESID 463 (G): C 174.824 174.824 175.781 -0.957 RESID 463 (G): CA 46.806 46.806 45.655 1.151 RESID 463 (G): H 7.372 7.372 8.174 -0.802 RESID 464 (K): N 118.744 118.744 118.512 0.232 RESID 464 (K): HA 4.562 4.562 4.545 0.017 RESID 464 (K): C 177.076 177.076 174.799 2.277 RESID 464 (K): CA 59.963 59.963 55.975 3.988 RESID 464 (K): CB 33.111 33.111 33.180 -0.069 RESID 464 (K): H 9.547 9.547 8.355 1.192 RESID 465 (F): N 109.125 109.125 112.699 -3.574 RESID 465 (F): HA 5.514 5.514 5.796 -0.282 RESID 465 (F): C 174.183 174.183 172.998 1.185 RESID 465 (F): CA 56.632 56.632 55.579 1.053 RESID 465 (F): CB 40.599 40.599 41.675 -1.076 RESID 465 (F): H 6.740 6.740 6.933 -0.193 RESID 466 (V): N 119.579 119.579 120.083 -0.504 RESID 466 (V): HA 3.709 3.709 4.322 -0.613 RESID 466 (V): C 172.668 172.668 174.489 -1.821 RESID 466 (V): CA 62.692 62.692 61.530 1.162 RESID 466 (V): CB 36.215 36.215 34.562 1.653 RESID 466 (V): H 7.628 7.628 9.161 -1.533 RESID 467 (Q): N 126.831 126.831 127.800 -0.969 RESID 467 (Q): HA 5.449 5.449 4.947 0.502 RESID 467 (Q): C 174.797 174.797 175.166 -0.369 RESID 467 (Q): CA 54.121 54.121 54.709 -0.588 RESID 467 (Q): CB 34.623 34.623 29.378 5.245 RESID 467 (Q): H 8.392 8.392 8.553 -0.161 RESID 468 (L): N 123.018 123.018 129.088 -6.070 RESID 468 (L): HA 5.422 5.422 4.702 0.720 RESID 468 (L): C 175.588 175.588 175.511 0.077 RESID 468 (L): CA 52.702 52.702 54.234 -1.532 RESID 468 (L): CB 45.046 45.046 43.712 1.334 RESID 468 (L): H 9.103 9.103 8.849 0.254 RESID 469 (K): N 118.983 118.983 121.997 -3.014 RESID 469 (K): HA 4.852 4.852 4.678 0.174 RESID 469 (K): C 173.309 173.309 174.851 -1.542 RESID 469 (K): CA 54.994 54.994 54.216 0.778 RESID 469 (K): CB 38.246 38.246 35.279 2.967 RESID 469 (K): H 8.496 8.496 8.739 -0.243 RESID 470 (N): N 121.758 121.758 123.958 -2.200 RESID 470 (N): HA 4.788 4.788 4.877 -0.089 RESID 470 (N): C 174.496 174.496 175.175 -0.679 RESID 470 (N): CA 51.119 51.119 51.935 -0.816 RESID 470 (N): CB 37.559 37.559 38.890 -1.331 RESID 470 (N): H 8.283 8.283 8.550 -0.267 RESID 471 (N): N 122.422 122.422 124.377 -1.955 RESID 471 (N): HA 4.588 4.588 4.738 -0.150 RESID 471 (N): C 174.810 174.810 175.235 -0.425 RESID 471 (N): CA 53.985 53.985 53.541 0.444 RESID 471 (N): CB 39.600 39.600 39.049 0.551 RESID 471 (N): H 8.681 8.681 8.551 0.130 RESID 472 (S): N 116.446 116.446 114.843 1.603 RESID 472 (S): HA 4.719 4.719 4.461 0.258 RESID 472 (S): C 172.804 172.804 174.635 -1.831 RESID 472 (S): CA 57.288 57.288 57.663 -0.374 RESID 472 (S): CB 66.241 66.241 64.478 1.763 RESID 472 (S): H 8.370 8.370 7.638 0.732 RESID 473 (D): N 117.706 117.706 122.350 -4.644 RESID 473 (D): HA 4.474 4.474 4.659 -0.185 RESID 473 (D): C 175.343 175.343 176.350 -1.007 RESID 473 (D): CA 53.521 53.521 55.263 -1.742 RESID 473 (D): CB 40.322 40.322 40.949 -0.627 RESID 473 (D): H 8.254 8.254 8.766 -0.512 RESID 474 (K): N 120.209 120.209 119.105 1.104 RESID 474 (K): HA 4.569 4.569 4.451 0.118 RESID 474 (K): C 175.397 175.397 174.559 0.838 RESID 474 (K): CA 54.012 54.012 54.237 -0.225 RESID 474 (K): CB 35.383 35.383 34.576 0.807 RESID 474 (K): H 8.305 8.305 7.392 0.913 RESID 475 (D): N 124.993 124.993 118.546 6.447 RESID 475 (D): HA 3.975 3.975 4.422 -0.447 RESID 475 (D): C 174.810 174.810 175.764 -0.954 RESID 475 (D): CA 54.995 54.995 54.141 0.854 RESID 475 (D): CB 40.364 40.364 40.502 -0.138 RESID 475 (D): H 8.722 8.722 8.301 0.421 RESID 476 (Q): N 120.549 120.549 125.473 -4.924 RESID 476 (Q): HA 4.436 4.436 4.398 0.038 RESID 476 (Q): C 174.019 174.019 174.924 -0.905 RESID 476 (Q): CA 53.138 53.138 54.597 -1.459 RESID 476 (Q): CB 31.466 31.466 30.044 1.422 RESID 476 (Q): H 7.878 7.878 8.226 -0.348 RESID 477 (S): N 121.537 121.537 122.016 -0.479 RESID 477 (S): HA 4.229 4.229 4.315 -0.086 RESID 477 (S): C 174.565 174.565 173.995 0.570 RESID 477 (S): CA 58.706 58.706 58.639 0.067 RESID 477 (S): CB 62.965 62.965 62.924 0.041 RESID 477 (S): H 8.748 8.748 8.614 0.134 RESID 478 (L): N 127.751 127.751 123.848 3.903 RESID 478 (L): HA 2.631 2.631 4.078 -1.447 RESID 478 (L): C 176.789 176.789 177.707 -0.918 RESID 478 (L): CA 52.102 52.102 53.818 -1.716 RESID 478 (L): CB 42.343 42.343 42.635 -0.292 RESID 478 (L): H 7.856 7.856 7.990 -0.134 RESID 479 (G): N 107.525 107.525 105.548 1.977 RESID 479 (G): C 176.653 176.653 175.086 1.567 RESID 479 (G): CA 48.062 48.062 45.668 2.394 RESID 479 (G): H 7.728 7.728 8.870 -1.142 RESID 480 (N): N 117.059 117.059 118.857 -1.798 RESID 480 (N): HA 4.255 4.255 4.624 -0.369 RESID 480 (N): C 174.961 174.961 174.871 0.090 RESID 480 (N): CA 56.360 56.360 54.092 2.268 RESID 480 (N): CB 37.416 37.416 38.581 -1.165 RESID 480 (N): H 7.552 7.552 8.588 -1.036 RESID 481 (W): N 122.166 122.166 118.691 3.475 RESID 481 (W): HA 4.477 4.477 4.899 -0.422 RESID 481 (W): C 175.575 175.575 175.648 -0.073 RESID 481 (W): CA 58.762 58.762 57.781 0.981 RESID 481 (W): CB 28.041 28.041 29.396 -1.355 RESID 481 (W): H 8.914 8.914 7.946 0.968 RESID 482 (R): N 116.480 116.480 120.711 -4.231 RESID 482 (R): HA 5.968 5.968 5.178 0.790 RESID 482 (R): C 175.807 175.807 175.147 0.660 RESID 482 (R): CA 54.121 54.121 54.524 -0.403 RESID 482 (R): CB 35.124 35.124 33.554 1.570 RESID 482 (R): H 9.147 9.147 8.747 0.400 RESID 483 (I): N 119.579 119.579 126.140 -6.561 RESID 483 (I): HA 4.985 4.985 4.957 0.028 RESID 483 (I): C 175.670 175.670 176.013 -0.343 RESID 483 (I): CA 60.400 60.400 60.873 -0.473 RESID 483 (I): CB 40.227 40.227 38.053 2.174 RESID 483 (I): H 9.000 9.000 8.781 0.219 RESID 484 (K): N 124.737 124.737 128.847 -4.110 RESID 484 (K): HA 5.463 5.463 4.790 0.673 RESID 484 (K): C 175.575 175.575 176.179 -0.604 RESID 484 (K): CA 54.613 54.613 56.462 -1.849 RESID 484 (K): CB 35.041 35.041 33.413 1.629 RESID 484 (K): H 9.678 9.678 8.726 0.952 RESID 485 (R): N 124.090 124.090 124.558 -0.468 RESID 485 (R): HA 5.525 5.525 4.545 0.980 RESID 485 (R): C 174.155 174.155 174.497 -0.342 RESID 485 (R): CA 53.903 53.903 54.150 -0.247 RESID 485 (R): H 9.314 9.314 8.544 0.770 RESID 486 (Q): N 126.576 126.576 125.847 0.729 RESID 486 (Q): HA 4.842 4.842 4.499 0.343 RESID 486 (Q): C 174.991 174.991 173.855 1.136 RESID 486 (Q): CA 54.831 54.831 55.063 -0.232 RESID 486 (Q): CB 31.465 31.465 29.852 1.613 RESID 486 (Q): H 8.831 8.831 8.455 0.376 RESID 487 (V): N 126.712 126.712 125.169 1.543 RESID 487 (V): HA 4.266 4.266 4.548 -0.282 RESID 487 (V): C 175.916 175.916 177.891 -1.975 RESID 487 (V): CA 61.820 61.820 60.451 1.369 RESID 487 (V): CB 32.803 32.803 33.062 -0.259 RESID 487 (V): H 8.786 8.786 8.349 0.437 RESID 488 (L): N 127.274 127.274 124.349 2.925 RESID 488 (L): HA 4.085 4.085 4.100 -0.015 RESID 488 (L): C 177.158 177.158 177.704 -0.546 RESID 488 (L): CA 56.906 56.906 57.866 -0.960 RESID 488 (L): CB 41.374 41.374 41.756 -0.382 RESID 488 (L): H 8.316 8.316 8.333 -0.017 RESID 489 (E): N 119.647 119.647 118.444 1.203 RESID 489 (E): HA 4.112 4.112 4.168 -0.056 RESID 489 (E): C 176.230 176.230 177.250 -1.020 RESID 489 (E): CA 57.015 57.015 57.328 -0.313 RESID 489 (E): CB 28.149 28.149 29.630 -1.481 RESID 489 (E): H 8.636 8.636 8.234 0.402 RESID 490 (G): N 108.819 108.819 107.379 1.440 RESID 490 (G): C 173.568 173.568 173.443 0.125 RESID 490 (G): CA 44.773 44.773 45.000 -0.227 RESID 490 (G): H 8.160 8.160 7.900 0.260 RESID 491 (E): N 121.009 121.009 122.367 -1.358 RESID 491 (E): HA 4.323 4.323 4.264 0.059 RESID 491 (E): C 175.725 175.725 175.453 0.272 RESID 491 (E): CA 56.196 56.196 55.549 0.647 RESID 491 (E): CB 30.865 30.865 28.395 2.470 RESID 491 (E): H 8.320 8.320 8.331 -0.011 RESID 492 (E): N 123.426 123.426 124.893 -1.467 RESID 492 (E): HA 5.054 5.054 5.198 -0.144 RESID 492 (E): C 175.930 175.930 176.237 -0.307 RESID 492 (E): CA 55.650 55.650 54.671 0.979 RESID 492 (E): CB 32.312 32.312 30.079 2.233 RESID 492 (E): H 8.594 8.594 8.335 0.259 RESID 493 (I): N 119.732 119.732 118.871 0.861 RESID 493 (I): HA 4.788 4.788 4.869 -0.081 RESID 493 (I): C 174.647 174.647 174.594 0.053 RESID 493 (I): CA 60.181 60.181 59.402 0.779 RESID 493 (I): CB 41.183 41.183 40.999 0.184 RESID 493 (I): H 8.523 8.523 8.379 0.144 RESID 494 (A): N 122.166 122.166 121.938 0.228 RESID 494 (A): HA 5.521 5.521 4.987 0.534 RESID 494 (A): C 174.606 174.606 175.901 -1.295 RESID 494 (A): CA 51.528 51.528 51.893 -0.365 RESID 494 (A): CB 22.239 22.239 21.183 1.056 RESID 494 (A): H 8.741 8.741 8.441 0.300 RESID 495 (Y): N 126.729 126.729 126.371 0.358 RESID 495 (Y): HA 3.094 3.094 3.626 -0.532 RESID 495 (Y): C 173.036 173.036 173.774 -0.738 RESID 495 (Y): CA 56.905 56.905 56.279 0.626 RESID 495 (Y): CB 40.269 40.269 38.640 1.629 RESID 495 (Y): H 8.462 8.462 8.665 -0.203 RESID 496 (K): N 128.108 128.108 126.994 1.114 RESID 496 (K): HA 4.822 4.822 4.478 0.344 RESID 496 (K): C 174.906 174.906 174.848 0.058 RESID 496 (K): CA 53.739 53.739 54.925 -1.185 RESID 496 (K): CB 34.782 34.782 33.545 1.237 RESID 496 (K): H 7.010 7.010 7.326 -0.316 RESID 497 (F): N 125.299 125.299 121.672 3.627 RESID 497 (F): HA 3.932 3.932 4.048 -0.116 RESID 497 (F): C 177.990 177.990 175.711 2.279 RESID 497 (F): CA 59.007 59.007 58.114 0.893 RESID 497 (F): CB 40.981 40.981 40.119 0.862 RESID 497 (F): H 8.509 8.509 8.173 0.336 RESID 498 (T): N 116.191 116.191 110.888 5.303 RESID 498 (T): HA 4.417 4.417 4.618 -0.201 RESID 498 (T): CA 60.855 60.855 59.550 1.305 RESID 498 (T): CB 68.019 68.019 69.217 -1.198 RESID 498 (T): H 8.688 8.688 8.233 0.455 RESID 499 (P): HA 3.948 3.948 4.504 -0.556 RESID 499 (P): C 177.444 177.444 177.275 0.169 RESID 499 (P): CA 66.077 66.077 65.038 1.039 RESID 499 (P): CB 32.776 32.776 31.773 1.003 RESID 500 (K): N 113.552 113.552 113.767 -0.215 RESID 500 (K): HA 4.385 4.385 4.163 0.222 RESID 500 (K): C 176.325 176.325 176.254 0.071 RESID 500 (K): CA 54.995 54.995 56.513 -1.518 RESID 500 (K): CB 31.793 31.793 32.245 -0.452 RESID 500 (K): H 8.016 8.016 8.235 -0.219 RESID 501 (Y): N 121.860 121.860 122.087 -0.227 RESID 501 (Y): HA 3.730 3.730 4.289 -0.559 RESID 501 (Y): C 174.838 174.838 174.029 0.809 RESID 501 (Y): CA 62.310 62.310 59.568 2.742 RESID 501 (Y): CB 38.781 38.781 39.003 -0.222 RESID 501 (Y): H 7.460 7.460 7.722 -0.262 RESID 502 (I): N 129.487 129.487 127.580 1.907 RESID 502 (I): HA 3.928 3.928 4.291 -0.363 RESID 502 (I): C 172.968 172.968 173.406 -0.438 RESID 502 (I): CA 59.308 59.308 59.439 -0.131 RESID 502 (I): CB 40.910 40.910 41.618 -0.708 RESID 502 (I): H 7.168 7.168 7.719 -0.551 RESID 503 (L): N 128.278 128.278 126.644 1.634 RESID 503 (L): HA 4.493 4.493 4.601 -0.108 RESID 503 (L): C 175.834 175.834 174.976 0.858 RESID 503 (L): CA 51.965 51.965 52.637 -0.672 RESID 503 (L): CB 42.548 42.548 44.843 -2.295 RESID 503 (L): H 8.483 8.483 8.352 0.131 RESID 504 (R): N 129.589 129.589 124.641 4.948 RESID 504 (R): HA 3.743 3.743 4.232 -0.489 RESID 504 (R): C 175.233 175.233 175.459 -0.226 RESID 504 (R): CA 56.851 56.851 55.233 1.618 RESID 504 (R): CB 30.292 30.292 30.739 -0.447 RESID 504 (R): H 8.673 8.673 8.371 0.302 RESID 505 (A): N 123.205 123.205 125.656 -2.451 RESID 505 (A): HA 3.522 3.522 3.967 -0.445 RESID 505 (A): C 178.441 178.441 177.981 0.460 RESID 505 (A): CA 53.794 53.794 53.051 0.743 RESID 505 (A): CB 18.910 18.910 18.101 0.809 RESID 505 (A): H 8.564 8.564 8.446 0.118 RESID 506 (G): N 112.241 112.241 112.822 -0.581 RESID 506 (G): C 174.278 174.278 174.165 0.113 RESID 506 (G): CA 46.725 46.725 44.965 1.760 RESID 506 (G): H 7.381 7.381 8.751 -1.370 RESID 507 (Q): N 117.382 117.382 119.266 -1.884 RESID 507 (Q): HA 4.364 4.364 4.667 -0.303 RESID 507 (Q): C 173.937 173.937 174.574 -0.637 RESID 507 (Q): CA 54.558 54.558 54.185 0.373 RESID 507 (Q): CB 30.073 30.073 30.655 -0.582 RESID 507 (Q): H 7.996 7.996 7.732 0.264 RESID 508 (M): N 116.957 116.957 115.011 1.946 RESID 508 (M): HA 5.388 5.388 5.160 0.228 RESID 508 (M): C 175.807 175.807 174.210 1.597 RESID 508 (M): CA 54.067 54.067 54.678 -0.611 RESID 508 (M): CB 37.198 37.198 36.114 1.084 RESID 508 (M): H 8.092 8.092 8.302 -0.210 RESID 509 (V): N 119.340 119.340 124.402 -5.062 RESID 509 (V): HA 4.956 4.956 4.896 0.060 RESID 509 (V): C 172.217 172.217 175.074 -2.857 RESID 509 (V): CA 59.471 59.471 60.265 -0.794 RESID 509 (V): CB 33.676 33.676 34.493 -0.817 RESID 509 (V): H 8.534 8.534 8.452 0.082 RESID 510 (T): N 124.533 124.533 126.890 -2.357 RESID 510 (T): HA 4.586 4.586 4.778 -0.192 RESID 510 (T): C 172.215 172.215 174.281 -2.066 RESID 510 (T): CA 62.119 62.119 62.415 -0.296 RESID 510 (T): CB 69.407 69.407 68.538 0.869 RESID 510 (T): H 8.301 8.301 8.797 -0.496 RESID 511 (V): N 127.002 127.002 127.502 -0.500 RESID 511 (V): HA 4.596 4.596 4.600 -0.004 RESID 511 (V): C 176.667 176.667 175.601 1.066 RESID 511 (V): CA 61.382 61.382 62.328 -0.946 RESID 511 (V): CB 30.945 30.945 30.884 0.061 RESID 511 (V): H 8.796 8.796 8.592 0.204 RESID 512 (W): N 131.479 131.479 129.383 2.096 RESID 512 (W): HA 5.338 5.338 5.504 -0.166 RESID 512 (W): C 176.885 176.885 175.080 1.805 RESID 512 (W): CA 56.442 56.442 56.388 0.054 RESID 512 (W): CB 30.701 30.701 32.017 -1.316 RESID 512 (W): H 9.924 9.924 9.203 0.721 RESID 513 (A): N 123.954 123.954 120.578 3.376 RESID 513 (A): HA 4.308 4.308 4.675 -0.367 RESID 513 (A): C 178.140 178.140 176.953 1.187 RESID 513 (A): CA 52.211 52.211 50.468 1.743 RESID 513 (A): CB 18.745 18.745 20.743 -1.998 RESID 513 (A): H 9.048 9.048 8.757 0.291 RESID 514 (A): N 125.146 125.146 125.819 -0.673 RESID 514 (A): HA 3.951 3.951 4.083 -0.132 RESID 514 (A): C 179.519 179.519 179.618 -0.099 RESID 514 (A): CA 54.804 54.804 54.629 0.175 RESID 514 (A): CB 18.582 18.582 19.040 -0.458 RESID 514 (A): H 8.341 8.341 8.199 0.142 RESID 515 (G): N 103.388 103.388 105.634 -2.246 RESID 515 (G): C 174.674 174.674 175.237 -0.563 RESID 515 (G): CA 45.878 45.878 45.810 0.068 RESID 515 (G): H 7.996 7.996 7.963 0.033 RESID 516 (A): N 120.140 120.140 122.454 -2.314 RESID 516 (A): HA 4.344 4.344 4.224 0.120 RESID 516 (A): C 177.690 177.690 178.309 -0.619 RESID 516 (A): CA 53.139 53.139 52.492 0.647 RESID 516 (A): CB 20.547 20.547 19.146 1.401 RESID 516 (A): H 7.474 7.474 7.203 0.271 RESID 517 (G): N 105.720 105.720 107.334 -1.614 RESID 517 (G): C 173.650 173.650 174.693 -1.043 RESID 517 (G): CA 46.014 46.014 45.600 0.414 RESID 517 (G): H 7.779 7.779 7.787 -0.008 RESID 518 (V): N 121.537 121.537 119.041 2.496 RESID 518 (V): HA 3.585 3.585 4.043 -0.458 RESID 518 (V): C 174.851 174.851 175.209 -0.358 RESID 518 (V): CA 61.274 61.274 60.884 0.390 RESID 518 (V): CB 33.376 33.376 32.933 0.443 RESID 518 (V): H 7.499 7.499 7.684 -0.185 RESID 519 (A): N 128.295 128.295 128.799 -0.504 RESID 519 (A): HA 4.192 4.192 4.217 -0.025 RESID 519 (A): C 176.680 176.680 176.314 0.366 RESID 519 (A): CA 51.283 51.283 52.071 -0.788 RESID 519 (A): CB 19.292 19.292 19.018 0.274 RESID 519 (A): H 7.960 7.960 8.101 -0.141 RESID 520 (H): N 122.643 122.643 123.564 -0.921 RESID 520 (H): HA 4.033 4.033 4.351 -0.318 RESID 520 (H): C 175.793 175.793 174.579 1.214 RESID 520 (H): CA 58.653 58.653 56.065 2.588 RESID 520 (H): CB 32.285 32.285 30.331 1.954 RESID 520 (H): H 8.394 8.394 8.630 -0.236 RESID 521 (S): N 121.247 121.247 122.591 -1.344 RESID 521 (S): HA 4.629 4.629 4.642 -0.013 RESID 521 (S): CA 55.843 55.843 56.608 -0.765 RESID 521 (S): CB 62.367 62.367 63.926 -1.559 RESID 521 (S): H 8.569 8.569 8.557 0.012 RESID 522 (P): HA 4.002 4.002 5.051 -1.049 RESID 522 (P): CA 62.244 62.244 62.112 0.132 RESID 522 (P): CB 30.931 30.931 31.601 -0.670 RESID 523 (P): HA 4.672 4.672 4.823 -0.151 RESID 523 (P): C 177.786 177.786 178.233 -0.447 RESID 523 (P): CA 64.003 64.003 64.182 -0.179 RESID 523 (P): CB 34.905 34.905 32.576 2.329 RESID 524 (S): N 117.212 117.212 115.737 1.475 RESID 524 (S): HA 4.678 4.678 4.578 0.100 RESID 524 (S): C 174.851 174.851 174.687 0.164 RESID 524 (S): CA 61.874 61.874 60.881 0.993 RESID 524 (S): CB 64.057 64.057 63.725 0.332 RESID 524 (S): H 8.463 8.463 8.356 0.107 RESID 525 (T): N 121.588 121.588 117.844 3.744 RESID 525 (T): HA 4.859 4.859 4.999 -0.140 RESID 525 (T): C 172.094 172.094 172.564 -0.470 RESID 525 (T): CA 62.309 62.309 61.760 0.549 RESID 525 (T): CB 70.281 70.281 70.092 0.189 RESID 525 (T): H 7.631 7.631 7.949 -0.318 RESID 526 (L): N 127.274 127.274 129.824 -2.550 RESID 526 (L): HA 5.131 5.131 5.262 -0.131 RESID 526 (L): C 175.916 175.916 174.680 1.236 RESID 526 (L): CA 52.075 52.075 53.512 -1.437 RESID 526 (L): CB 43.790 43.790 45.033 -1.243 RESID 526 (L): H 8.977 8.977 8.304 0.673 RESID 527 (V): N 124.056 124.056 125.635 -1.579 RESID 527 (V): HA 4.869 4.869 4.434 0.435 RESID 527 (V): C 176.230 176.230 174.631 1.599 RESID 527 (V): CA 61.519 61.519 61.274 0.245 RESID 527 (V): CB 33.704 33.704 33.755 -0.051 RESID 527 (V): H 10.724 10.724 7.739 2.985 RESID 528 (W): N 132.586 132.586 130.494 2.092 RESID 528 (W): HA 4.965 4.965 4.099 0.866 RESID 528 (W): C 173.391 173.391 174.705 -1.314 RESID 528 (W): CA 53.303 53.303 55.142 -1.839 RESID 528 (W): CB 28.245 28.245 28.456 -0.211 RESID 528 (W): H 9.400 9.400 8.465 0.935 RESID 529 (K): N 126.644 126.644 128.973 -2.329 RESID 529 (K): HA 3.839 3.839 4.072 -0.233 RESID 529 (K): C 177.581 177.581 176.941 0.640 RESID 529 (K): CA 58.543 58.543 57.187 1.356 RESID 529 (K): CB 32.176 32.176 32.158 0.017 RESID 529 (K): H 8.153 8.153 8.002 0.151 RESID 530 (G): N 110.385 110.385 113.882 -3.497 RESID 530 (G): C 172.367 172.367 173.674 -1.307 RESID 530 (G): CA 45.278 45.278 44.625 0.653 RESID 530 (G): H 8.363 8.363 8.491 -0.128 RESID 531 (Q): N 121.162 121.162 122.179 -1.017 RESID 531 (Q): HA 3.972 3.972 4.245 -0.273 RESID 531 (Q): CA 52.620 52.620 54.814 -2.194 RESID 531 (Q): CB 27.595 27.595 28.820 -1.225 RESID 531 (Q): H 6.815 6.815 7.282 -0.467 RESID 532 (S): N 122.728 122.728 120.982 1.746 RESID 532 (S): HA 3.866 3.866 4.585 -0.719 RESID 532 (S): C 174.537 174.537 175.985 -1.448 RESID 532 (S): CA 61.983 61.983 60.354 1.629 RESID 532 (S): CB 62.802 62.802 63.728 -0.926 RESID 532 (S): H 8.662 8.662 8.817 -0.155 RESID 533 (S): N 110.811 110.811 116.327 -5.516 RESID 533 (S): HA 4.240 4.240 4.276 -0.036 RESID 533 (S): C 174.087 174.087 174.336 -0.249 RESID 533 (S): CA 56.633 56.633 58.780 -2.147 RESID 533 (S): CB 64.658 64.658 63.898 0.759 RESID 533 (S): H 7.134 7.134 7.799 -0.665 RESID 534 (W): N 126.133 126.133 122.471 3.662 RESID 534 (W): HA 4.098 4.098 4.215 -0.117 RESID 534 (W): C 176.066 176.066 175.581 0.485 RESID 534 (W): CA 60.127 60.127 57.304 2.823 RESID 534 (W): CB 28.764 28.764 28.794 -0.030 RESID 534 (W): H 9.764 9.764 7.973 1.790 RESID 535 (G): N 105.907 105.907 105.161 0.746 RESID 535 (G): C 172.217 172.217 173.540 -1.323 RESID 535 (G): CA 44.240 44.240 45.205 -0.965 RESID 535 (G): H 8.095 8.095 8.193 -0.098 RESID 536 (T): N 111.253 111.253 115.028 -3.775 RESID 536 (T): HA 3.859 3.859 3.552 0.307 RESID 536 (T): C 172.872 172.872 173.295 -0.423 RESID 536 (T): CA 59.635 59.635 60.401 -0.766 RESID 536 (T): CB 70.526 70.526 70.668 -0.142 RESID 536 (T): H 7.913 7.913 7.615 0.298 RESID 537 (G): N 107.712 107.712 110.457 -2.745 RESID 537 (G): C 172.709 172.709 173.116 -0.407 RESID 537 (G): CA 45.166 45.166 45.598 -0.432 RESID 537 (G): H 7.533 7.533 7.993 -0.460 RESID 538 (E): N 118.864 118.864 119.717 -0.853 RESID 538 (E): HA 4.136 4.136 4.211 -0.075 RESID 538 (E): C 176.353 176.353 175.731 0.622 RESID 538 (E): CA 58.352 58.352 58.480 -0.128 RESID 538 (E): CB 30.156 30.156 30.150 0.006 RESID 538 (E): H 8.558 8.558 8.545 0.013 RESID 539 (S): N 110.419 110.419 111.138 -0.719 RESID 539 (S): HA 4.963 4.963 4.593 0.370 RESID 539 (S): C 173.787 173.787 172.304 1.483 RESID 539 (S): CA 57.125 57.125 58.212 -1.087 RESID 539 (S): CB 64.439 64.439 65.579 -1.140 RESID 539 (S): H 7.620 7.620 7.619 0.001 RESID 540 (F): N 118.778 118.778 118.827 -0.049 RESID 540 (F): HA 5.081 5.081 5.297 -0.216 RESID 540 (F): C 176.052 176.052 173.934 2.118 RESID 540 (F): CA 56.789 56.789 56.272 0.517 RESID 540 (F): CB 40.760 40.760 41.906 -1.146 RESID 540 (F): H 8.318 8.318 8.779 -0.461 RESID 542 (T): HA 5.468 5.468 5.169 0.299 RESID 542 (T): C 172.381 172.381 173.553 -1.172 RESID 542 (T): CA 61.818 61.818 62.549 -0.731 RESID 542 (T): CB 70.990 70.990 69.574 1.416 RESID 543 (V): N 124.771 124.771 127.013 -2.242 RESID 543 (V): HA 4.864 4.864 4.667 0.198 RESID 543 (V): C 173.132 173.132 173.854 -0.722 RESID 543 (V): CA 60.099 60.099 60.679 -0.580 RESID 543 (V): CB 36.433 36.433 35.303 1.130 RESID 543 (V): H 9.380 9.380 8.898 0.482 RESID 544 (L): N 128.789 128.789 129.461 -0.672 RESID 544 (L): HA 5.320 5.320 4.844 0.476 RESID 544 (L): C 174.237 174.237 174.740 -0.503 RESID 544 (L): CA 53.193 53.193 53.725 -0.532 RESID 544 (L): CB 45.879 45.879 43.166 2.712 RESID 544 (L): H 8.948 8.948 8.684 0.264 RESID 545 (V): N 127.002 127.002 127.176 -0.174 RESID 545 (V): HA 4.854 4.854 4.677 0.177 RESID 545 (V): C 175.206 175.206 175.090 0.116 RESID 545 (V): CA 59.334 59.334 60.393 -1.059 RESID 545 (V): CB 34.495 34.495 34.709 -0.214 RESID 545 (V): H 9.564 9.564 8.807 0.757 RESID 546 (N): N 121.179 121.179 121.106 0.073 RESID 546 (N): HA 2.897 2.897 3.986 -1.089 RESID 546 (N): C 176.885 176.885 174.633 2.252 RESID 546 (N): CA 50.409 50.409 51.206 -0.797 RESID 546 (N): CB 36.639 36.639 40.010 -3.371 RESID 546 (N): H 8.016 8.016 7.883 0.133 RESID 547 (A): N 119.834 119.834 121.133 -1.299 RESID 547 (A): HA 3.866 3.866 4.021 -0.155 RESID 547 (A): C 177.772 177.772 178.504 -0.732 RESID 547 (A): CA 54.504 54.504 54.328 0.176 RESID 547 (A): CB 18.200 18.200 18.617 -0.417 RESID 547 (A): H 6.444 6.444 8.112 -1.668 RESID 548 (D): N 115.646 115.646 117.445 -1.799 RESID 548 (D): HA 4.644 4.644 4.397 0.247 RESID 548 (D): C 176.052 176.052 177.384 -1.332 RESID 548 (D): CA 54.067 54.067 55.481 -1.414 RESID 548 (D): CB 41.674 41.674 41.336 0.338 RESID 548 (D): H 7.181 7.181 8.156 -0.975 RESID 549 (G): N 107.167 107.167 106.653 0.514 RESID 549 (G): C 173.841 173.841 174.038 -0.197 RESID 549 (G): CA 45.455 45.455 44.550 0.905 RESID 549 (G): H 7.738 7.738 7.527 0.211 RESID 550 (E): N 121.196 121.196 121.260 -0.064 RESID 550 (E): HA 4.112 4.112 4.249 -0.137 RESID 550 (E): C 175.588 175.588 175.082 0.506 RESID 550 (E): CA 54.831 54.831 55.558 -0.727 RESID 550 (E): CB 29.937 29.937 30.278 -0.341 RESID 550 (E): H 7.587 7.587 7.798 -0.211 RESID 551 (E): N 123.886 123.886 121.139 2.747 RESID 551 (E): HA 4.276 4.276 4.365 -0.089 RESID 551 (E): C 176.817 176.817 176.407 0.410 RESID 551 (E): CA 56.796 56.796 55.914 0.881 RESID 551 (E): CB 28.955 28.955 29.907 -0.952 RESID 551 (E): H 8.697 8.697 8.684 0.013 RESID 552 (V): N 120.055 120.055 120.265 -0.210 RESID 552 (V): HA 4.364 4.364 3.976 0.388 RESID 552 (V): C 175.998 175.998 175.469 0.529 RESID 552 (V): CA 61.655 61.655 63.092 -1.437 RESID 552 (V): CB 33.049 33.049 32.340 0.709 RESID 552 (V): H 8.845 8.845 8.101 0.744 RESID 553 (A): N 122.098 122.098 121.591 0.507 RESID 553 (A): HA 4.890 4.890 4.680 0.210 RESID 553 (A): C 175.261 175.261 175.257 0.004 RESID 553 (A): CA 52.757 52.757 51.980 0.777 RESID 553 (A): CB 22.267 22.267 21.983 0.284 RESID 553 (A): H 7.788 7.788 7.615 0.173 RESID 554 (M): N 118.217 118.217 124.236 -6.019 RESID 554 (M): HA 5.286 5.286 4.738 0.548 RESID 554 (M): C 174.428 174.428 174.747 -0.319 RESID 554 (M): CA 55.104 55.104 55.173 -0.069 RESID 554 (M): CB 35.342 35.342 34.725 0.617 RESID 554 (M): H 8.693 8.693 8.580 0.113 RESID 555 (R): N 122.132 122.132 128.936 -6.804 RESID 555 (R): HA 4.900 4.900 4.734 0.166 RESID 555 (R): CA 56.388 56.388 55.256 1.132 RESID 555 (R): CB 34.378 34.378 32.558 1.820 RESID 555 (R): H 8.919 8.919 8.865 0.054 RESID 556 (T): HA 4.685 4.685 4.405 0.280 RESID 556 (T): C 172.436 172.436 173.602 -1.166 RESID 556 (T): CA 61.382 61.382 63.232 -1.850 RESID 556 (T): CB 70.444 70.444 69.468 0.976 RESID 557 (V): N 124.976 124.976 126.224 -1.248 RESID 557 (V): HA 4.146 4.146 4.321 -0.175 RESID 557 (V): C 173.937 173.937 173.008 0.929 RESID 557 (V): CA 61.109 61.109 59.226 1.883 RESID 557 (V): CB 33.759 33.759 35.145 -1.386 RESID 557 (V): H 8.127 8.127 8.632 -0.505 RESID 558 (K): N 125.384 125.384 126.658 -1.274 RESID 558 (K): HA 4.706 4.706 4.324 0.382 RESID 558 (K): C 175.534 175.534 175.355 0.179 RESID 558 (K): CA 54.886 54.886 53.666 1.220 RESID 558 (K): CB 34.673 34.673 33.323 1.350 RESID 558 (K): H 8.289 8.289 8.230 0.059 RESID 559 (K): N 124.005 124.005 125.342 -1.337 RESID 559 (K): HA 4.310 4.310 4.130 0.180 RESID 559 (K): C 176.571 176.571 176.153 0.418 RESID 559 (K): CA 56.742 56.742 56.665 0.077 RESID 559 (K): CB 33.362 33.362 31.281 2.081 RESID 559 (K): H 8.461 8.461 8.189 0.272 RESID 560 (S): N 117.195 117.195 118.037 -0.842 RESID 560 (S): HA 4.384 4.384 4.582 -0.198 RESID 560 (S): C 174.565 174.565 174.962 -0.397 RESID 560 (S): CA 58.434 58.434 58.711 -0.277 RESID 560 (S): CB 63.812 63.812 63.838 -0.026 RESID 560 (S): H 8.465 8.465 8.037 0.428 RESID 561 (S): N 118.149 118.149 116.966 1.183 RESID 561 (S): HA 4.412 4.412 4.574 -0.162 RESID 561 (S): C 174.456 174.456 174.853 -0.397 RESID 561 (S): CA 58.489 58.489 57.191 1.298 RESID 561 (S): CB 63.811 63.811 64.051 -0.240 RESID 561 (S): H 8.336 8.336 7.637 0.699 RESID 562 (V): N 121.332 121.332 123.014 -1.682 RESID 562 (V): HA 4.035 4.035 4.258 -0.223 RESID 562 (V): C 176.066 176.066 174.960 1.106 RESID 562 (V): CA 62.446 62.446 60.922 1.524 RESID 562 (V): CB 32.394 32.394 32.107 0.287 RESID 562 (V): H 7.982 7.982 8.613 -0.631 RESID 563 (M): N 124.022 124.022 119.898 4.124 RESID 563 (M): HA 4.385 4.385 4.411 -0.026 RESID 563 (M): C 176.039 176.039 175.794 0.245 RESID 563 (M): CA 55.350 55.350 56.956 -1.605 RESID 563 (M): CB 32.503 32.503 33.051 -0.548 RESID 563 (M): H 8.295 8.295 7.364 0.931 RESID 564 (R): N 122.677 122.677 120.397 2.280 RESID 564 (R): HA 4.262 4.262 4.871 -0.609 RESID 564 (R): C 176.298 176.298 175.619 0.679 RESID 564 (R): CA 56.087 56.087 53.258 2.829 RESID 564 (R): CB 30.702 30.702 31.665 -0.963 RESID 564 (R): H 8.295 8.295 8.601 -0.306 RESID 565 (E): N 121.945 121.945 119.482 2.463 RESID 565 (E): HA 4.160 4.160 4.279 -0.119 RESID 565 (E): C 176.080 176.080 177.291 -1.211 RESID 565 (E): CA 56.906 56.906 57.404 -0.498 RESID 565 (E): CB 29.774 29.774 29.656 0.118 RESID 565 (E): H 8.470 8.470 8.590 -0.120 RESID 566 (N): N 118.761 118.761 121.417 -2.656 RESID 566 (N): HA 4.617 4.617 4.871 -0.254 RESID 566 (N): C 175.315 175.315 175.904 -0.589 RESID 566 (N): CA 53.193 53.193 56.587 -3.394 RESID 566 (N): CB 38.836 38.836 37.578 1.258 RESID 566 (N): H 8.341 8.341 9.390 -1.049 RESID 567 (E): N 121.349 121.349 120.406 0.943 RESID 567 (E): HA 4.152 4.152 4.110 0.042 RESID 567 (E): C 176.243 176.243 177.619 -1.376 RESID 567 (E): CA 56.906 56.906 58.224 -1.319 RESID 567 (E): CB 29.992 29.992 30.223 -0.231 RESID 567 (E): H 8.349 8.349 8.131 0.218 RESID 568 (N): N 118.761 118.761 116.274 2.487 RESID 568 (N): HA 4.712 4.712 4.555 0.157 RESID 568 (N): C 174.551 174.551 174.616 -0.065 RESID 568 (N): CA 53.193 53.193 55.003 -1.810 RESID 568 (N): CB 39.327 39.327 38.078 1.249 RESID 568 (N): H 8.397 8.397 8.128 0.269 N HA C CA CB H RESID 451 (S): -4.143 0.124 -1.119 0.528 2.288 -0.084 RESID 452 (G): -3.608 ----- -0.595 -0.943 ----- -0.409 RESID 453 (S): 1.046 0.183 0.272 -0.176 1.337 0.145 RESID 454 (V): 2.936 0.647 -0.385 -0.133 -1.117 0.219 RESID 455 (S): -1.245 -0.211 1.040 -0.279 -0.539 0.313 RESID 456 (I): -2.489 -0.004 0.378 0.001 -0.059 -0.249 RESID 457 (E): 0.920 0.005 -1.166 -2.618 -0.370 -0.091 RESID 458 (E): 1.128 -0.470 0.142 1.663 -2.191 -0.504 RESID 459 (I): 2.349 -0.311 -0.090 -0.204 -0.508 -0.156 RESID 460 (D): -1.552 -0.103 1.194 0.720 1.182 -0.883 RESID 461 (L): 5.140 -0.244 -0.156 0.870 -0.007 0.617 RESID 462 (E): -4.163 0.005 0.050 -1.454 -0.363 -0.271 RESID 463 (G): 0.028 ----- -0.957 1.151 ----- -0.802 RESID 464 (K): 0.232 0.017 2.277 3.988 -0.069 1.192 RESID 465 (F): -3.574 -0.282 1.185 1.053 -1.076 -0.193 RESID 466 (V): -0.504 -0.613 -1.821 1.162 1.653 -1.533 RESID 467 (Q): -0.969 0.502 -0.369 -0.588 5.245 -0.161 RESID 468 (L): -6.070 0.720 0.077 -1.532 1.334 0.254 RESID 469 (K): -3.014 0.174 -1.542 0.778 2.967 -0.243 RESID 470 (N): -2.200 -0.089 -0.679 -0.816 -1.331 -0.267 RESID 471 (N): -1.955 -0.150 -0.425 0.444 0.551 0.130 RESID 472 (S): 1.603 0.258 -1.831 -0.374 1.763 0.732 RESID 473 (D): -4.644 -0.185 -1.007 -1.742 -0.627 -0.512 RESID 474 (K): 1.104 0.118 0.838 -0.225 0.807 0.913 RESID 475 (D): 6.447 -0.447 -0.954 0.854 -0.138 0.421 RESID 476 (Q): -4.924 0.038 -0.905 -1.459 1.422 -0.348 RESID 477 (S): -0.479 -0.086 0.570 0.067 0.041 0.134 RESID 478 (L): 3.903 -1.447 -0.918 -1.716 -0.292 -0.134 RESID 479 (G): 1.977 ----- 1.567 2.394 ----- -1.142 RESID 480 (N): -1.798 -0.369 0.090 2.268 -1.165 -1.036 RESID 481 (W): 3.475 -0.422 -0.073 0.981 -1.355 0.968 RESID 482 (R): -4.231 0.790 0.660 -0.403 1.570 0.400 RESID 483 (I): -6.561 0.028 -0.343 -0.473 2.174 0.219 RESID 484 (K): -4.110 0.673 -0.604 -1.849 1.629 0.952 RESID 485 (R): -0.468 0.980 -0.342 -0.247 ----- 0.770 RESID 486 (Q): 0.729 0.343 1.136 -0.232 1.613 0.376 RESID 487 (V): 1.543 -0.282 -1.975 1.369 -0.259 0.437 RESID 488 (L): 2.925 -0.015 -0.546 -0.960 -0.382 -0.017 RESID 489 (E): 1.203 -0.056 -1.020 -0.313 -1.481 0.402 RESID 490 (G): 1.440 ----- 0.125 -0.227 ----- 0.260 RESID 491 (E): -1.358 0.059 0.272 0.647 2.470 -0.011 RESID 492 (E): -1.467 -0.144 -0.307 0.979 2.233 0.259 RESID 493 (I): 0.861 -0.081 0.053 0.779 0.184 0.144 RESID 494 (A): 0.228 0.534 -1.295 -0.365 1.056 0.300 RESID 495 (Y): 0.358 -0.532 -0.738 0.626 1.629 -0.203 RESID 496 (K): 1.114 0.344 0.058 -1.185 1.237 -0.316 RESID 497 (F): 3.627 -0.116 2.279 0.893 0.862 0.336 RESID 498 (T): 5.303 -0.201 ----- 1.305 -1.198 0.455 RESID 499 (P): ----- -0.556 0.169 1.039 1.003 ----- RESID 500 (K): -0.215 0.222 0.071 -1.518 -0.452 -0.219 RESID 501 (Y): -0.227 -0.559 0.809 2.742 -0.222 -0.262 RESID 502 (I): 1.907 -0.363 -0.438 -0.131 -0.708 -0.551 RESID 503 (L): 1.634 -0.108 0.858 -0.672 -2.295 0.131 RESID 504 (R): 4.948 -0.489 -0.226 1.618 -0.447 0.302 RESID 505 (A): -2.451 -0.445 0.460 0.743 0.809 0.118 RESID 506 (G): -0.581 ----- 0.113 1.760 ----- -1.370 RESID 507 (Q): -1.884 -0.303 -0.637 0.373 -0.582 0.264 RESID 508 (M): 1.946 0.228 1.597 -0.611 1.084 -0.210 RESID 509 (V): -5.062 0.060 -2.857 -0.794 -0.817 0.082 RESID 510 (T): -2.357 -0.192 -2.066 -0.296 0.869 -0.496 RESID 511 (V): -0.500 -0.004 1.066 -0.946 0.061 0.204 RESID 512 (W): 2.096 -0.166 1.805 0.054 -1.316 0.721 RESID 513 (A): 3.376 -0.367 1.187 1.743 -1.998 0.291 RESID 514 (A): -0.673 -0.132 -0.099 0.175 -0.458 0.142 RESID 515 (G): -2.246 ----- -0.563 0.068 ----- 0.033 RESID 516 (A): -2.314 0.120 -0.619 0.647 1.401 0.271 RESID 517 (G): -1.614 ----- -1.043 0.414 ----- -0.008 RESID 518 (V): 2.496 -0.458 -0.358 0.390 0.443 -0.185 RESID 519 (A): -0.504 -0.025 0.366 -0.788 0.274 -0.141 RESID 520 (H): -0.921 -0.318 1.214 2.588 1.954 -0.236 RESID 521 (S): -1.344 -0.013 ----- -0.765 -1.559 0.012 RESID 522 (P): ----- -1.049 ----- 0.132 -0.670 ----- RESID 523 (P): ----- -0.151 -0.447 -0.179 2.329 ----- RESID 524 (S): 1.475 0.100 0.164 0.993 0.332 0.107 RESID 525 (T): 3.744 -0.140 -0.470 0.549 0.189 -0.318 RESID 526 (L): -2.550 -0.131 1.236 -1.437 -1.243 0.673 RESID 527 (V): -1.579 0.435 1.599 0.245 -0.051 2.985 RESID 528 (W): 2.092 0.866 -1.314 -1.839 -0.211 0.935 RESID 529 (K): -2.329 -0.233 0.640 1.356 0.017 0.151 RESID 530 (G): -3.497 ----- -1.307 0.653 ----- -0.128 RESID 531 (Q): -1.017 -0.273 ----- -2.194 -1.225 -0.467 RESID 532 (S): 1.746 -0.719 -1.448 1.629 -0.926 -0.155 RESID 533 (S): -5.516 -0.036 -0.249 -2.147 0.759 -0.665 RESID 534 (W): 3.662 -0.117 0.485 2.823 -0.030 1.790 RESID 535 (G): 0.746 ----- -1.323 -0.965 ----- -0.098 RESID 536 (T): -3.775 0.307 -0.423 -0.766 -0.142 0.298 RESID 537 (G): -2.745 ----- -0.407 -0.432 ----- -0.460 RESID 538 (E): -0.853 -0.075 0.622 -0.128 0.006 0.013 RESID 539 (S): -0.719 0.370 1.483 -1.087 -1.140 0.001 RESID 540 (F): -0.049 -0.216 2.118 0.517 -1.146 -0.461 RESID 542 (T): ----- 0.299 -1.172 -0.731 1.416 ----- RESID 543 (V): -2.242 0.198 -0.722 -0.580 1.130 0.482 RESID 544 (L): -0.672 0.476 -0.503 -0.532 2.712 0.264 RESID 545 (V): -0.174 0.177 0.116 -1.059 -0.214 0.757 RESID 546 (N): 0.073 -1.089 2.252 -0.797 -3.371 0.133 RESID 547 (A): -1.299 -0.155 -0.732 0.176 -0.417 -1.668 RESID 548 (D): -1.799 0.247 -1.332 -1.414 0.338 -0.975 RESID 549 (G): 0.514 ----- -0.197 0.905 ----- 0.211 RESID 550 (E): -0.064 -0.137 0.506 -0.727 -0.341 -0.211 RESID 551 (E): 2.747 -0.089 0.410 0.881 -0.952 0.013 RESID 552 (V): -0.210 0.388 0.529 -1.437 0.709 0.744 RESID 553 (A): 0.507 0.210 0.004 0.777 0.284 0.173 RESID 554 (M): -6.019 0.548 -0.319 -0.069 0.617 0.113 RESID 555 (R): -6.804 0.166 ----- 1.132 1.820 0.054 RESID 556 (T): ----- 0.280 -1.166 -1.850 0.976 ----- RESID 557 (V): -1.248 -0.175 0.929 1.883 -1.386 -0.505 RESID 558 (K): -1.274 0.382 0.179 1.220 1.350 0.059 RESID 559 (K): -1.337 0.180 0.418 0.077 2.081 0.272 RESID 560 (S): -0.842 -0.198 -0.397 -0.277 -0.026 0.428 RESID 561 (S): 1.183 -0.162 -0.397 1.298 -0.240 0.699 RESID 562 (V): -1.682 -0.223 1.106 1.524 0.287 -0.631 RESID 563 (M): 4.124 -0.026 0.245 -1.605 -0.548 0.931 RESID 564 (R): 2.280 -0.609 0.679 2.829 -0.963 -0.306 RESID 565 (E): 2.463 -0.119 -1.211 -0.498 0.118 -0.120 RESID 566 (N): -2.656 -0.254 -0.589 -3.394 1.258 -1.049 RESID 567 (E): 0.943 0.042 -1.376 -1.319 -0.231 0.218 RESID 568 (N): 2.487 0.157 -0.065 -1.810 1.249 0.269 DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 113 Average Difference: 0.358 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 129 Average Difference: -0.004 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 113 Average Difference: 0.084 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 118 Average Difference: -0.054 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 106 Average Difference: -0.238 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 113 Average Difference: -0.049 +/- 0.612 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 126.736 -1.556 RESID 450 (A): HA 4.706 4.706 4.359 0.347 RESID 450 (A): C 177.226 177.226 176.983 0.243 RESID 450 (A): CA 52.757 52.757 52.745 0.012 RESID 450 (A): CB 20.411 20.411 18.097 2.314 RESID 450 (A): H 8.484 8.484 8.383 0.101 RESID 451 (S): N 115.714 115.714 118.716 -3.002 RESID 451 (S): HA 4.513 4.513 4.545 -0.032 RESID 451 (S): C 174.742 174.742 175.409 -0.667 RESID 451 (S): CA 58.516 58.516 57.231 1.285 RESID 451 (S): CB 64.159 64.159 64.148 0.011 RESID 451 (S): H 8.487 8.487 7.829 0.658 RESID 452 (G): N 111.509 111.509 115.446 -3.937 RESID 452 (G): C 174.401 174.401 175.385 -0.984 RESID 452 (G): CA 45.059 45.059 45.503 -0.444 RESID 452 (G): H 8.198 8.198 8.995 -0.797 RESID 453 (S): N 116.191 116.191 115.655 0.536 RESID 453 (S): HA 4.364 4.364 4.350 0.014 RESID 453 (S): C 173.432 173.432 173.901 -0.469 RESID 453 (S): CA 59.744 59.744 61.231 -1.487 RESID 453 (S): CB 64.335 64.335 64.099 0.236 RESID 453 (S): H 8.494 8.494 8.576 -0.082 RESID 454 (V): N 121.656 121.656 118.807 2.849 RESID 454 (V): HA 5.035 5.035 4.609 0.426 RESID 454 (V): C 174.606 174.606 175.134 -0.528 RESID 454 (V): CA 61.055 61.055 61.476 -0.421 RESID 454 (V): CB 32.503 32.503 34.989 -2.486 RESID 454 (V): H 7.830 7.830 7.878 -0.048 RESID 455 (S): N 119.323 119.323 121.027 -1.704 RESID 455 (S): HA 4.672 4.672 4.922 -0.250 RESID 455 (S): C 174.426 174.426 173.236 1.190 RESID 455 (S): CA 55.268 55.268 56.782 -1.514 RESID 455 (S): CB 65.162 65.162 66.310 -1.148 RESID 455 (S): H 9.065 9.065 9.014 0.051 RESID 456 (I): N 119.468 119.468 121.914 -2.446 RESID 456 (I): HA 4.180 4.180 4.261 -0.081 RESID 456 (I): C 175.506 175.506 175.895 -0.389 RESID 456 (I): CA 61.328 61.328 61.406 -0.078 RESID 456 (I): CB 37.962 37.962 38.163 -0.201 RESID 456 (I): H 8.295 8.295 8.574 -0.279 RESID 457 (E): N 129.726 129.726 129.110 0.616 RESID 457 (E): HA 4.228 4.228 4.298 -0.070 RESID 457 (E): C 175.179 175.179 176.219 -1.040 RESID 457 (E): CA 55.432 55.432 57.308 -1.876 RESID 457 (E): CB 30.142 30.142 30.823 -0.681 RESID 457 (E): H 8.393 8.393 8.622 -0.229 RESID 458 (E): N 117.076 117.076 117.211 -0.135 RESID 458 (E): HA 4.168 4.168 4.564 -0.396 RESID 458 (E): C 174.701 174.701 175.060 -0.359 RESID 458 (E): CA 56.906 56.906 55.479 1.427 RESID 458 (E): CB 31.848 31.848 32.881 -1.033 RESID 458 (E): H 7.489 7.489 7.737 -0.248 RESID 459 (I): N 122.183 122.183 121.695 0.488 RESID 459 (I): HA 3.764 3.764 4.105 -0.341 RESID 459 (I): C 174.169 174.169 174.230 -0.061 RESID 459 (I): CA 59.526 59.526 60.082 -0.556 RESID 459 (I): CB 40.309 40.309 40.612 -0.303 RESID 459 (I): H 8.126 8.126 8.534 -0.408 RESID 460 (D): N 123.205 123.205 125.468 -2.263 RESID 460 (D): HA 4.183 4.183 4.361 -0.178 RESID 460 (D): C 178.318 178.318 177.123 1.195 RESID 460 (D): CA 53.930 53.930 52.715 1.215 RESID 460 (D): CB 42.807 42.807 41.865 0.942 RESID 460 (D): H 6.704 6.704 7.536 -0.832 RESID 461 (L): N 128.551 128.551 123.482 5.069 RESID 461 (L): HA 4.064 4.064 4.220 -0.156 RESID 461 (L): C 177.513 177.513 178.043 -0.530 RESID 461 (L): CA 57.124 57.124 56.580 0.544 RESID 461 (L): CB 41.237 41.237 41.568 -0.331 RESID 461 (L): H 9.012 9.012 8.402 0.610 RESID 462 (E): N 115.101 115.101 120.342 -5.241 RESID 462 (E): HA 4.283 4.283 4.150 0.133 RESID 462 (E): C 177.062 177.062 177.394 -0.332 RESID 462 (E): CA 55.759 55.759 57.468 -1.709 RESID 462 (E): CB 29.569 29.569 29.293 0.276 RESID 462 (E): H 7.588 7.588 7.846 -0.258 RESID 463 (G): N 106.299 106.299 105.103 1.196 RESID 463 (G): C 174.824 174.824 175.410 -0.586 RESID 463 (G): CA 46.806 46.806 45.350 1.456 RESID 463 (G): H 7.372 7.372 8.350 -0.978 RESID 464 (K): N 118.744 118.744 119.039 -0.295 RESID 464 (K): HA 4.562 4.562 4.379 0.183 RESID 464 (K): C 177.076 177.076 174.877 2.199 RESID 464 (K): CA 59.963 59.963 58.037 1.926 RESID 464 (K): CB 33.111 33.111 33.483 -0.372 RESID 464 (K): H 9.547 9.547 8.368 1.179 RESID 465 (F): N 109.125 109.125 111.829 -2.704 RESID 465 (F): HA 5.514 5.514 4.863 0.651 RESID 465 (F): C 174.183 174.183 172.676 1.507 RESID 465 (F): CA 56.632 56.632 54.867 1.765 RESID 465 (F): CB 40.599 40.599 41.194 -0.595 RESID 465 (F): H 6.740 6.740 6.815 -0.075 RESID 466 (V): N 119.579 119.579 119.358 0.221 RESID 466 (V): HA 3.709 3.709 4.076 -0.367 RESID 466 (V): C 172.668 172.668 174.264 -1.596 RESID 466 (V): CA 62.692 62.692 61.136 1.556 RESID 466 (V): CB 36.215 36.215 34.577 1.638 RESID 466 (V): H 7.628 7.628 8.178 -0.550 RESID 467 (Q): N 126.831 126.831 127.430 -0.599 RESID 467 (Q): HA 5.449 5.449 4.830 0.619 RESID 467 (Q): C 174.797 174.797 174.882 -0.085 RESID 467 (Q): CA 54.121 54.121 54.809 -0.689 RESID 467 (Q): CB 34.623 34.623 29.673 4.950 RESID 467 (Q): H 8.392 8.392 8.416 -0.024 RESID 468 (L): N 123.018 123.018 127.217 -4.199 RESID 468 (L): HA 5.422 5.422 5.131 0.291 RESID 468 (L): C 175.588 175.588 176.122 -0.534 RESID 468 (L): CA 52.702 52.702 53.683 -0.981 RESID 468 (L): CB 45.046 45.046 44.652 0.394 RESID 468 (L): H 9.103 9.103 8.827 0.276 RESID 469 (K): N 118.983 118.983 120.009 -1.026 RESID 469 (K): HA 4.852 4.852 4.895 -0.043 RESID 469 (K): C 173.309 173.309 174.348 -1.039 RESID 469 (K): CA 54.994 54.994 54.693 0.301 RESID 469 (K): CB 38.246 38.246 36.502 1.744 RESID 469 (K): H 8.496 8.496 8.705 -0.209 RESID 470 (N): N 121.758 121.758 124.793 -3.035 RESID 470 (N): HA 4.788 4.788 4.988 -0.200 RESID 470 (N): C 174.496 174.496 175.574 -1.078 RESID 470 (N): CA 51.119 51.119 52.293 -1.174 RESID 470 (N): CB 37.559 37.559 39.181 -1.622 RESID 470 (N): H 8.283 8.283 8.644 -0.361 RESID 471 (N): N 122.422 122.422 124.706 -2.284 RESID 471 (N): HA 4.588 4.588 4.691 -0.103 RESID 471 (N): C 174.810 174.810 175.803 -0.993 RESID 471 (N): CA 53.985 53.985 53.946 0.039 RESID 471 (N): CB 39.600 39.600 38.848 0.752 RESID 471 (N): H 8.681 8.681 8.541 0.140 RESID 472 (S): N 116.446 116.446 116.173 0.273 RESID 472 (S): HA 4.719 4.719 4.411 0.308 RESID 472 (S): C 172.804 172.804 174.651 -1.847 RESID 472 (S): CA 57.288 57.288 58.385 -1.097 RESID 472 (S): CB 66.241 66.241 64.651 1.590 RESID 472 (S): H 8.370 8.370 7.754 0.616 RESID 473 (D): N 117.706 117.706 119.196 -1.490 RESID 473 (D): HA 4.474 4.474 4.553 -0.079 RESID 473 (D): C 175.343 175.343 175.398 -0.055 RESID 473 (D): CA 53.521 53.521 55.257 -1.736 RESID 473 (D): CB 40.322 40.322 41.052 -0.730 RESID 473 (D): H 8.254 8.254 8.668 -0.414 RESID 474 (K): N 120.209 120.209 117.309 2.900 RESID 474 (K): HA 4.569 4.569 4.380 0.189 RESID 474 (K): C 175.397 175.397 174.397 1.000 RESID 474 (K): CA 54.012 54.012 54.642 -0.630 RESID 474 (K): CB 35.383 35.383 34.000 1.383 RESID 474 (K): H 8.305 8.305 7.331 0.974 RESID 475 (D): N 124.993 124.993 118.065 6.928 RESID 475 (D): HA 3.975 3.975 4.525 -0.550 RESID 475 (D): C 174.810 174.810 175.699 -0.889 RESID 475 (D): CA 54.995 54.995 54.077 0.918 RESID 475 (D): CB 40.364 40.364 40.788 -0.424 RESID 475 (D): H 8.722 8.722 8.294 0.428 RESID 476 (Q): N 120.549 120.549 123.828 -3.279 RESID 476 (Q): HA 4.436 4.436 4.540 -0.104 RESID 476 (Q): C 174.019 174.019 175.152 -1.133 RESID 476 (Q): CA 53.138 53.138 53.787 -0.649 RESID 476 (Q): CB 31.466 31.466 31.038 0.428 RESID 476 (Q): H 7.878 7.878 8.470 -0.593 RESID 477 (S): N 121.537 121.537 120.748 0.789 RESID 477 (S): HA 4.229 4.229 4.181 0.048 RESID 477 (S): C 174.565 174.565 173.357 1.208 RESID 477 (S): CA 58.706 58.706 58.724 -0.018 RESID 477 (S): CB 62.965 62.965 63.455 -0.490 RESID 477 (S): H 8.748 8.748 8.655 0.093 RESID 478 (L): N 127.751 127.751 124.712 3.039 RESID 478 (L): HA 2.631 2.631 4.294 -1.663 RESID 478 (L): C 176.789 176.789 175.851 0.938 RESID 478 (L): CA 52.102 52.102 53.838 -1.736 RESID 478 (L): CB 42.343 42.343 44.612 -2.269 RESID 478 (L): H 7.856 7.856 8.119 -0.263 RESID 479 (G): N 107.525 107.525 109.395 -1.870 RESID 479 (G): C 176.653 176.653 175.321 1.332 RESID 479 (G): CA 48.062 48.062 45.965 2.097 RESID 479 (G): H 7.728 7.728 8.781 -1.053 RESID 480 (N): N 117.059 117.059 119.592 -2.533 RESID 480 (N): HA 4.255 4.255 4.620 -0.365 RESID 480 (N): C 174.961 174.961 174.882 0.079 RESID 480 (N): CA 56.360 56.360 54.165 2.195 RESID 480 (N): CB 37.416 37.416 38.756 -1.340 RESID 480 (N): H 7.552 7.552 8.597 -1.045 RESID 481 (W): N 122.166 122.166 118.934 3.232 RESID 481 (W): HA 4.477 4.477 4.915 -0.438 RESID 481 (W): C 175.575 175.575 175.847 -0.272 RESID 481 (W): CA 58.762 58.762 57.536 1.226 RESID 481 (W): CB 28.041 28.041 30.374 -2.333 RESID 481 (W): H 8.914 8.914 8.107 0.807 RESID 482 (R): N 116.480 116.480 116.259 0.221 RESID 482 (R): HA 5.968 5.968 5.232 0.736 RESID 482 (R): C 175.807 175.807 174.895 0.912 RESID 482 (R): CA 54.121 54.121 55.512 -1.391 RESID 482 (R): CB 35.124 35.124 33.549 1.575 RESID 482 (R): H 9.147 9.147 9.141 0.006 RESID 483 (I): N 119.579 119.579 125.476 -5.897 RESID 483 (I): HA 4.985 4.985 4.819 0.166 RESID 483 (I): C 175.670 175.670 175.796 -0.126 RESID 483 (I): CA 60.400 60.400 61.122 -0.722 RESID 483 (I): CB 40.227 40.227 38.574 1.653 RESID 483 (I): H 9.000 9.000 8.898 0.102 RESID 484 (K): N 124.737 124.737 127.817 -3.080 RESID 484 (K): HA 5.463 5.463 5.136 0.327 RESID 484 (K): C 175.575 175.575 176.080 -0.505 RESID 484 (K): CA 54.613 54.613 55.809 -1.196 RESID 484 (K): CB 35.041 35.041 34.126 0.915 RESID 484 (K): H 9.678 9.678 8.488 1.190 RESID 485 (R): N 124.090 124.090 123.520 0.570 RESID 485 (R): HA 5.525 5.525 4.648 0.877 RESID 485 (R): C 174.155 174.155 174.637 -0.482 RESID 485 (R): CA 53.903 53.903 55.325 -1.422 RESID 485 (R): H 9.314 9.314 8.760 0.554 RESID 486 (Q): N 126.576 126.576 128.468 -1.892 RESID 486 (Q): HA 4.842 4.842 4.595 0.247 RESID 486 (Q): C 174.991 174.991 174.627 0.364 RESID 486 (Q): CA 54.831 54.831 55.080 -0.249 RESID 486 (Q): CB 31.465 31.465 29.635 1.830 RESID 486 (Q): H 8.831 8.831 8.507 0.324 RESID 487 (V): N 126.712 126.712 125.081 1.631 RESID 487 (V): HA 4.266 4.266 4.033 0.233 RESID 487 (V): C 175.916 175.916 177.870 -1.954 RESID 487 (V): CA 61.820 61.820 63.222 -1.402 RESID 487 (V): CB 32.803 32.803 32.466 0.337 RESID 487 (V): H 8.786 8.786 8.180 0.606 RESID 488 (L): N 127.274 127.274 122.905 4.369 RESID 488 (L): HA 4.085 4.085 4.117 -0.032 RESID 488 (L): C 177.158 177.158 178.092 -0.934 RESID 488 (L): CA 56.906 56.906 58.097 -1.192 RESID 488 (L): CB 41.374 41.374 41.569 -0.195 RESID 488 (L): H 8.316 8.316 8.540 -0.224 RESID 489 (E): N 119.647 119.647 117.929 1.718 RESID 489 (E): HA 4.112 4.112 4.283 -0.171 RESID 489 (E): C 176.230 176.230 177.395 -1.165 RESID 489 (E): CA 57.015 57.015 55.859 1.156 RESID 489 (E): CB 28.149 28.149 29.387 -1.238 RESID 489 (E): H 8.636 8.636 8.120 0.516 RESID 490 (G): N 108.819 108.819 108.531 0.288 RESID 490 (G): C 173.568 173.568 174.082 -0.514 RESID 490 (G): CA 44.773 44.773 45.441 -0.668 RESID 490 (G): H 8.160 8.160 7.906 0.254 RESID 491 (E): N 121.009 121.009 122.286 -1.277 RESID 491 (E): HA 4.323 4.323 4.278 0.045 RESID 491 (E): C 175.725 175.725 175.833 -0.108 RESID 491 (E): CA 56.196 56.196 56.283 -0.087 RESID 491 (E): CB 30.865 30.865 29.212 1.653 RESID 491 (E): H 8.320 8.320 8.545 -0.225 RESID 492 (E): N 123.426 123.426 124.710 -1.284 RESID 492 (E): HA 5.054 5.054 4.976 0.078 RESID 492 (E): C 175.930 175.930 176.513 -0.583 RESID 492 (E): CA 55.650 55.650 54.914 0.736 RESID 492 (E): CB 32.312 32.312 30.015 2.297 RESID 492 (E): H 8.594 8.594 8.353 0.241 RESID 493 (I): N 119.732 119.732 119.956 -0.224 RESID 493 (I): HA 4.788 4.788 4.566 0.222 RESID 493 (I): C 174.647 174.647 174.878 -0.231 RESID 493 (I): CA 60.181 60.181 60.409 -0.228 RESID 493 (I): CB 41.183 41.183 39.712 1.471 RESID 493 (I): H 8.523 8.523 7.916 0.607 RESID 494 (A): N 122.166 122.166 126.584 -4.418 RESID 494 (A): HA 5.521 5.521 4.967 0.554 RESID 494 (A): C 174.606 174.606 175.970 -1.364 RESID 494 (A): CA 51.528 51.528 50.385 1.143 RESID 494 (A): CB 22.239 22.239 20.434 1.805 RESID 494 (A): H 8.741 8.741 8.245 0.496 RESID 495 (Y): N 126.729 126.729 126.996 -0.267 RESID 495 (Y): HA 3.094 3.094 3.274 -0.180 RESID 495 (Y): C 173.036 173.036 173.484 -0.448 RESID 495 (Y): CA 56.905 56.905 56.484 0.420 RESID 495 (Y): CB 40.269 40.269 38.609 1.660 RESID 495 (Y): H 8.462 8.462 8.395 0.067 RESID 496 (K): N 128.108 128.108 126.551 1.557 RESID 496 (K): HA 4.822 4.822 4.353 0.469 RESID 496 (K): C 174.906 174.906 174.695 0.211 RESID 496 (K): CA 53.739 53.739 54.843 -1.103 RESID 496 (K): CB 34.782 34.782 33.903 0.880 RESID 496 (K): H 7.010 7.010 7.196 -0.186 RESID 497 (F): N 125.299 125.299 121.521 3.778 RESID 497 (F): HA 3.932 3.932 4.308 -0.376 RESID 497 (F): C 177.990 177.990 175.531 2.459 RESID 497 (F): CA 59.007 59.007 57.225 1.782 RESID 497 (F): CB 40.981 40.981 40.811 0.170 RESID 497 (F): H 8.509 8.509 8.004 0.505 RESID 498 (T): N 116.191 116.191 111.564 4.627 RESID 498 (T): HA 4.417 4.417 4.671 -0.254 RESID 498 (T): CA 60.855 60.855 59.192 1.663 RESID 498 (T): CB 68.019 68.019 69.526 -1.507 RESID 498 (T): H 8.688 8.688 8.306 0.382 RESID 499 (P): HA 3.948 3.948 4.514 -0.566 RESID 499 (P): C 177.444 177.444 177.024 0.420 RESID 499 (P): CA 66.077 66.077 64.835 1.242 RESID 499 (P): CB 32.776 32.776 31.902 0.874 RESID 500 (K): N 113.552 113.552 115.508 -1.956 RESID 500 (K): HA 4.385 4.385 4.160 0.225 RESID 500 (K): C 176.325 176.325 176.666 -0.341 RESID 500 (K): CA 54.995 54.995 56.744 -1.749 RESID 500 (K): CB 31.793 31.793 31.813 -0.020 RESID 500 (K): H 8.016 8.016 7.866 0.150 RESID 501 (Y): N 121.860 121.860 121.579 0.281 RESID 501 (Y): HA 3.730 3.730 4.376 -0.646 RESID 501 (Y): C 174.838 174.838 174.158 0.680 RESID 501 (Y): CA 62.310 62.310 59.429 2.881 RESID 501 (Y): CB 38.781 38.781 39.674 -0.893 RESID 501 (Y): H 7.460 7.460 7.753 -0.293 RESID 502 (I): N 129.487 129.487 125.542 3.945 RESID 502 (I): HA 3.928 3.928 4.398 -0.470 RESID 502 (I): C 172.968 172.968 173.992 -1.024 RESID 502 (I): CA 59.308 59.308 59.332 -0.024 RESID 502 (I): CB 40.910 40.910 41.760 -0.850 RESID 502 (I): H 7.168 7.168 7.374 -0.206 RESID 503 (L): N 128.278 128.278 127.754 0.524 RESID 503 (L): HA 4.493 4.493 4.535 -0.042 RESID 503 (L): C 175.834 175.834 175.420 0.414 RESID 503 (L): CA 51.965 51.965 53.243 -1.278 RESID 503 (L): CB 42.548 42.548 43.947 -1.399 RESID 503 (L): H 8.483 8.483 8.524 -0.041 RESID 504 (R): N 129.589 129.589 125.035 4.554 RESID 504 (R): HA 3.743 3.743 4.179 -0.436 RESID 504 (R): C 175.233 175.233 175.525 -0.292 RESID 504 (R): CA 56.851 56.851 55.518 1.333 RESID 504 (R): CB 30.292 30.292 30.983 -0.692 RESID 504 (R): H 8.673 8.673 8.453 0.220 RESID 505 (A): N 123.205 123.205 122.838 0.367 RESID 505 (A): HA 3.522 3.522 4.133 -0.611 RESID 505 (A): C 178.441 178.441 178.101 0.340 RESID 505 (A): CA 53.794 53.794 53.335 0.459 RESID 505 (A): CB 18.910 18.910 18.246 0.664 RESID 505 (A): H 8.564 8.564 8.449 0.115 RESID 506 (G): N 112.241 112.241 114.490 -2.249 RESID 506 (G): C 174.278 174.278 174.874 -0.596 RESID 506 (G): CA 46.725 46.725 45.406 1.319 RESID 506 (G): H 7.381 7.381 8.501 -1.120 RESID 507 (Q): N 117.382 117.382 119.928 -2.546 RESID 507 (Q): HA 4.364 4.364 4.411 -0.047 RESID 507 (Q): C 173.937 173.937 175.398 -1.461 RESID 507 (Q): CA 54.558 54.558 55.514 -0.956 RESID 507 (Q): CB 30.073 30.073 29.953 0.120 RESID 507 (Q): H 7.996 7.996 7.591 0.405 RESID 508 (M): N 116.957 116.957 121.022 -4.065 RESID 508 (M): HA 5.388 5.388 5.092 0.296 RESID 508 (M): C 175.807 175.807 175.151 0.656 RESID 508 (M): CA 54.067 54.067 54.491 -0.424 RESID 508 (M): CB 37.198 37.198 35.819 1.379 RESID 508 (M): H 8.092 8.092 8.418 -0.326 RESID 509 (V): N 119.340 119.340 125.748 -6.408 RESID 509 (V): HA 4.956 4.956 4.721 0.235 RESID 509 (V): C 172.217 172.217 174.595 -2.378 RESID 509 (V): CA 59.471 59.471 60.215 -0.744 RESID 509 (V): CB 33.676 33.676 34.368 -0.692 RESID 509 (V): H 8.534 8.534 8.443 0.091 RESID 510 (T): N 124.533 124.533 126.894 -2.361 RESID 510 (T): HA 4.586 4.586 4.522 0.064 RESID 510 (T): C 172.215 172.215 174.031 -1.816 RESID 510 (T): CA 62.119 62.119 62.365 -0.246 RESID 510 (T): CB 69.407 69.407 68.751 0.656 RESID 510 (T): H 8.301 8.301 8.620 -0.319 RESID 511 (V): N 127.002 127.002 128.444 -1.442 RESID 511 (V): HA 4.596 4.596 4.546 0.050 RESID 511 (V): C 176.667 176.667 175.401 1.266 RESID 511 (V): CA 61.382 61.382 62.778 -1.396 RESID 511 (V): CB 30.945 30.945 31.004 -0.059 RESID 511 (V): H 8.796 8.796 8.353 0.443 RESID 512 (W): N 131.479 131.479 129.233 2.246 RESID 512 (W): HA 5.338 5.338 5.305 0.033 RESID 512 (W): C 176.885 176.885 175.967 0.918 RESID 512 (W): CA 56.442 56.442 56.943 -0.501 RESID 512 (W): CB 30.701 30.701 31.157 -0.456 RESID 512 (W): H 9.924 9.924 9.223 0.701 RESID 513 (A): N 123.954 123.954 120.905 3.049 RESID 513 (A): HA 4.308 4.308 4.946 -0.638 RESID 513 (A): C 178.140 178.140 176.895 1.245 RESID 513 (A): CA 52.211 52.211 50.697 1.514 RESID 513 (A): CB 18.745 18.745 21.071 -2.326 RESID 513 (A): H 9.048 9.048 8.359 0.689 RESID 514 (A): N 125.146 125.146 122.275 2.871 RESID 514 (A): HA 3.951 3.951 4.156 -0.205 RESID 514 (A): C 179.519 179.519 179.412 0.107 RESID 514 (A): CA 54.804 54.804 54.846 -0.042 RESID 514 (A): CB 18.582 18.582 19.273 -0.691 RESID 514 (A): H 8.341 8.341 8.147 0.194 RESID 515 (G): N 103.388 103.388 104.308 -0.920 RESID 515 (G): C 174.674 174.674 174.670 0.004 RESID 515 (G): CA 45.878 45.878 44.703 1.175 RESID 515 (G): H 7.996 7.996 7.794 0.202 RESID 516 (A): N 120.140 120.140 122.328 -2.188 RESID 516 (A): HA 4.344 4.344 4.455 -0.111 RESID 516 (A): C 177.690 177.690 178.333 -0.643 RESID 516 (A): CA 53.139 53.139 52.192 0.947 RESID 516 (A): CB 20.547 20.547 18.576 1.971 RESID 516 (A): H 7.474 7.474 7.174 0.300 RESID 517 (G): N 105.720 105.720 107.574 -1.854 RESID 517 (G): C 173.650 173.650 174.079 -0.429 RESID 517 (G): CA 46.014 46.014 45.459 0.555 RESID 517 (G): H 7.779 7.779 8.084 -0.305 RESID 518 (V): N 121.537 121.537 118.192 3.345 RESID 518 (V): HA 3.585 3.585 4.155 -0.570 RESID 518 (V): C 174.851 174.851 174.490 0.361 RESID 518 (V): CA 61.274 61.274 60.738 0.536 RESID 518 (V): CB 33.376 33.376 33.263 0.113 RESID 518 (V): H 7.499 7.499 7.608 -0.109 RESID 519 (A): N 128.295 128.295 129.901 -1.606 RESID 519 (A): HA 4.192 4.192 4.407 -0.215 RESID 519 (A): C 176.680 176.680 176.684 -0.004 RESID 519 (A): CA 51.283 51.283 51.572 -0.289 RESID 519 (A): CB 19.292 19.292 19.529 -0.237 RESID 519 (A): H 7.960 7.960 8.220 -0.260 RESID 520 (H): N 122.643 122.643 123.136 -0.493 RESID 520 (H): HA 4.033 4.033 4.406 -0.373 RESID 520 (H): C 175.793 175.793 174.477 1.316 RESID 520 (H): CA 58.653 58.653 56.304 2.349 RESID 520 (H): CB 32.285 32.285 29.740 2.545 RESID 520 (H): H 8.394 8.394 8.828 -0.434 RESID 521 (S): N 121.247 121.247 123.789 -2.542 RESID 521 (S): HA 4.629 4.629 4.721 -0.092 RESID 521 (S): CA 55.843 55.843 55.819 0.024 RESID 521 (S): CB 62.367 62.367 63.486 -1.119 RESID 521 (S): H 8.569 8.569 8.278 0.291 RESID 522 (P): HA 4.002 4.002 4.807 -0.805 RESID 522 (P): CA 62.244 62.244 62.403 -0.159 RESID 522 (P): CB 30.931 30.931 31.465 -0.534 RESID 523 (P): HA 4.672 4.672 4.990 -0.318 RESID 523 (P): C 177.786 177.786 177.353 0.433 RESID 523 (P): CA 64.003 64.003 63.460 0.543 RESID 523 (P): CB 34.905 34.905 32.653 2.252 RESID 524 (S): N 117.212 117.212 116.146 1.066 RESID 524 (S): HA 4.678 4.678 4.623 0.055 RESID 524 (S): C 174.851 174.851 174.150 0.701 RESID 524 (S): CA 61.874 61.874 60.036 1.838 RESID 524 (S): CB 64.057 64.057 64.177 -0.120 RESID 524 (S): H 8.463 8.463 7.832 0.631 RESID 525 (T): N 121.588 121.588 118.311 3.277 RESID 525 (T): HA 4.859 4.859 5.092 -0.233 RESID 525 (T): C 172.094 172.094 172.875 -0.781 RESID 525 (T): CA 62.309 62.309 61.955 0.354 RESID 525 (T): CB 70.281 70.281 70.318 -0.037 RESID 525 (T): H 7.631 7.631 7.962 -0.331 RESID 526 (L): N 127.274 127.274 128.366 -1.092 RESID 526 (L): HA 5.131 5.131 5.062 0.069 RESID 526 (L): C 175.916 175.916 175.370 0.546 RESID 526 (L): CA 52.075 52.075 53.954 -1.879 RESID 526 (L): CB 43.790 43.790 43.729 0.061 RESID 526 (L): H 8.977 8.977 8.446 0.531 RESID 527 (V): N 124.056 124.056 120.444 3.612 RESID 527 (V): HA 4.869 4.869 4.653 0.216 RESID 527 (V): C 176.230 176.230 175.549 0.681 RESID 527 (V): CA 61.519 61.519 60.867 0.652 RESID 527 (V): CB 33.704 33.704 33.332 0.372 RESID 527 (V): H 10.724 10.724 8.228 2.496 RESID 528 (W): N 132.586 132.586 131.352 1.234 RESID 528 (W): HA 4.965 4.965 4.606 0.359 RESID 528 (W): C 173.391 173.391 174.443 -1.052 RESID 528 (W): CA 53.303 53.303 55.172 -1.869 RESID 528 (W): CB 28.245 28.245 28.848 -0.602 RESID 528 (W): H 9.400 9.400 9.107 0.293 RESID 529 (K): N 126.644 126.644 128.489 -1.845 RESID 529 (K): HA 3.839 3.839 4.180 -0.341 RESID 529 (K): C 177.581 177.581 177.448 0.133 RESID 529 (K): CA 58.543 58.543 57.618 0.925 RESID 529 (K): CB 32.176 32.176 32.959 -0.783 RESID 529 (K): H 8.153 8.153 8.082 0.071 RESID 530 (G): N 110.385 110.385 112.143 -1.758 RESID 530 (G): C 172.367 172.367 173.641 -1.274 RESID 530 (G): CA 45.278 45.278 45.017 0.261 RESID 530 (G): H 8.363 8.363 8.599 -0.236 RESID 531 (Q): N 121.162 121.162 120.377 0.785 RESID 531 (Q): HA 3.972 3.972 4.248 -0.276 RESID 531 (Q): CA 52.620 52.620 53.947 -1.327 RESID 531 (Q): CB 27.595 27.595 29.077 -1.482 RESID 531 (Q): H 6.815 6.815 7.264 -0.449 RESID 532 (S): N 122.728 122.728 123.185 -0.457 RESID 532 (S): HA 3.866 3.866 4.388 -0.522 RESID 532 (S): C 174.537 174.537 175.130 -0.593 RESID 532 (S): CA 61.983 61.983 60.930 1.053 RESID 532 (S): CB 62.802 62.802 63.130 -0.329 RESID 532 (S): H 8.662 8.662 8.749 -0.087 RESID 533 (S): N 110.811 110.811 113.346 -2.535 RESID 533 (S): HA 4.240 4.240 4.702 -0.462 RESID 533 (S): C 174.087 174.087 174.398 -0.311 RESID 533 (S): CA 56.633 56.633 57.726 -1.093 RESID 533 (S): CB 64.658 64.658 63.437 1.221 RESID 533 (S): H 7.134 7.134 7.772 -0.638 RESID 534 (W): N 126.133 126.133 120.245 5.888 RESID 534 (W): HA 4.098 4.098 4.130 -0.032 RESID 534 (W): C 176.066 176.066 175.634 0.432 RESID 534 (W): CA 60.127 60.127 58.059 2.068 RESID 534 (W): CB 28.764 28.764 28.461 0.303 RESID 534 (W): H 9.764 9.764 8.089 1.675 RESID 535 (G): N 105.907 105.907 106.270 -0.363 RESID 535 (G): C 172.217 172.217 174.885 -2.668 RESID 535 (G): CA 44.240 44.240 44.837 -0.597 RESID 535 (G): H 8.095 8.095 7.724 0.371 RESID 536 (T): N 111.253 111.253 114.324 -3.071 RESID 536 (T): HA 3.859 3.859 4.243 -0.384 RESID 536 (T): C 172.872 172.872 174.787 -1.915 RESID 536 (T): CA 59.635 59.635 63.184 -3.549 RESID 536 (T): CB 70.526 70.526 69.408 1.118 RESID 536 (T): H 7.913 7.913 7.634 0.279 RESID 537 (G): N 107.712 107.712 112.784 -5.072 RESID 537 (G): C 172.709 172.709 173.275 -0.566 RESID 537 (G): CA 45.166 45.166 44.264 0.902 RESID 537 (G): H 7.533 7.533 8.281 -0.748 RESID 538 (E): N 118.864 118.864 120.200 -1.336 RESID 538 (E): HA 4.136 4.136 4.150 -0.014 RESID 538 (E): C 176.353 176.353 176.311 0.042 RESID 538 (E): CA 58.352 58.352 58.164 0.188 RESID 538 (E): CB 30.156 30.156 30.439 -0.283 RESID 538 (E): H 8.558 8.558 8.622 -0.064 RESID 539 (S): N 110.419 110.419 114.963 -4.544 RESID 539 (S): HA 4.963 4.963 4.925 0.038 RESID 539 (S): C 173.787 173.787 172.898 0.889 RESID 539 (S): CA 57.125 57.125 57.544 -0.419 RESID 539 (S): CB 64.439 64.439 64.183 0.256 RESID 539 (S): H 7.620 7.620 7.801 -0.181 RESID 540 (F): N 118.778 118.778 119.814 -1.036 RESID 540 (F): HA 5.081 5.081 5.200 -0.119 RESID 540 (F): C 176.052 176.052 173.419 2.633 RESID 540 (F): CA 56.789 56.789 55.928 0.861 RESID 540 (F): CB 40.760 40.760 42.062 -1.302 RESID 540 (F): H 8.318 8.318 8.777 -0.459 RESID 542 (T): HA 5.468 5.468 4.717 0.751 RESID 542 (T): C 172.381 172.381 173.542 -1.161 RESID 542 (T): CA 61.818 61.818 63.863 -2.045 RESID 542 (T): CB 70.990 70.990 69.861 1.129 RESID 543 (V): N 124.771 124.771 124.964 -0.193 RESID 543 (V): HA 4.864 4.864 4.670 0.194 RESID 543 (V): C 173.132 173.132 174.115 -0.983 RESID 543 (V): CA 60.099 60.099 61.144 -1.045 RESID 543 (V): CB 36.433 36.433 35.728 0.705 RESID 543 (V): H 9.380 9.380 8.840 0.540 RESID 544 (L): N 128.789 128.789 127.057 1.732 RESID 544 (L): HA 5.320 5.320 5.147 0.173 RESID 544 (L): C 174.237 174.237 175.012 -0.775 RESID 544 (L): CA 53.193 53.193 53.647 -0.453 RESID 544 (L): CB 45.879 45.879 45.190 0.689 RESID 544 (L): H 8.948 8.948 8.634 0.314 RESID 545 (V): N 127.002 127.002 125.727 1.275 RESID 545 (V): HA 4.854 4.854 4.745 0.109 RESID 545 (V): C 175.206 175.206 174.643 0.563 RESID 545 (V): CA 59.334 59.334 60.168 -0.834 RESID 545 (V): CB 34.495 34.495 35.736 -1.241 RESID 545 (V): H 9.564 9.564 8.875 0.689 RESID 546 (N): N 121.179 121.179 120.954 0.225 RESID 546 (N): HA 2.897 2.897 4.214 -1.317 RESID 546 (N): C 176.885 176.885 175.810 1.075 RESID 546 (N): CA 50.409 50.409 51.176 -0.767 RESID 546 (N): CB 36.639 36.639 39.506 -2.867 RESID 546 (N): H 8.016 8.016 7.817 0.199 RESID 547 (A): N 119.834 119.834 122.319 -2.485 RESID 547 (A): HA 3.866 3.866 3.992 -0.126 RESID 547 (A): C 177.772 177.772 178.417 -0.645 RESID 547 (A): CA 54.504 54.504 54.407 0.097 RESID 547 (A): CB 18.200 18.200 18.454 -0.254 RESID 547 (A): H 6.444 6.444 8.223 -1.779 RESID 548 (D): N 115.646 115.646 117.036 -1.390 RESID 548 (D): HA 4.644 4.644 4.402 0.242 RESID 548 (D): C 176.052 176.052 177.577 -1.525 RESID 548 (D): CA 54.067 54.067 55.523 -1.456 RESID 548 (D): CB 41.674 41.674 41.422 0.252 RESID 548 (D): H 7.181 7.181 7.745 -0.564 RESID 549 (G): N 107.167 107.167 106.559 0.608 RESID 549 (G): C 173.841 173.841 173.905 -0.064 RESID 549 (G): CA 45.455 45.455 44.671 0.784 RESID 549 (G): H 7.738 7.738 7.701 0.037 RESID 550 (E): N 121.196 121.196 121.123 0.073 RESID 550 (E): HA 4.112 4.112 4.149 -0.037 RESID 550 (E): C 175.588 175.588 176.300 -0.712 RESID 550 (E): CA 54.831 54.831 56.309 -1.478 RESID 550 (E): CB 29.937 29.937 29.892 0.045 RESID 550 (E): H 7.587 7.587 7.766 -0.179 RESID 551 (E): N 123.886 123.886 122.959 0.927 RESID 551 (E): HA 4.276 4.276 4.190 0.086 RESID 551 (E): C 176.817 176.817 175.812 1.005 RESID 551 (E): CA 56.796 56.796 56.133 0.663 RESID 551 (E): CB 28.955 28.955 28.481 0.474 RESID 551 (E): H 8.697 8.697 8.579 0.118 RESID 552 (V): N 120.055 120.055 122.918 -2.863 RESID 552 (V): HA 4.364 4.364 3.768 0.596 RESID 552 (V): C 175.998 175.998 175.263 0.735 RESID 552 (V): CA 61.655 61.655 64.031 -2.376 RESID 552 (V): CB 33.049 33.049 32.199 0.850 RESID 552 (V): H 8.845 8.845 7.970 0.875 RESID 553 (A): N 122.098 122.098 119.154 2.944 RESID 553 (A): HA 4.890 4.890 4.649 0.241 RESID 553 (A): C 175.261 175.261 174.874 0.387 RESID 553 (A): CA 52.757 52.757 51.392 1.365 RESID 553 (A): CB 22.267 22.267 21.756 0.511 RESID 553 (A): H 7.788 7.788 7.852 -0.064 RESID 554 (M): N 118.217 118.217 121.725 -3.508 RESID 554 (M): HA 5.286 5.286 5.019 0.267 RESID 554 (M): C 174.428 174.428 174.475 -0.047 RESID 554 (M): CA 55.104 55.104 55.818 -0.714 RESID 554 (M): CB 35.342 35.342 36.140 -0.798 RESID 554 (M): H 8.693 8.693 8.431 0.262 RESID 555 (R): N 122.132 122.132 127.279 -5.147 RESID 555 (R): HA 4.900 4.900 4.839 0.061 RESID 555 (R): CA 56.388 56.388 55.149 1.239 RESID 555 (R): CB 34.378 34.378 33.577 0.801 RESID 555 (R): H 8.919 8.919 9.087 -0.168 RESID 556 (T): HA 4.685 4.685 4.539 0.146 RESID 556 (T): C 172.436 172.436 173.737 -1.301 RESID 556 (T): CA 61.382 61.382 62.865 -1.483 RESID 556 (T): CB 70.444 70.444 69.693 0.751 RESID 557 (V): N 124.976 124.976 125.190 -0.214 RESID 557 (V): HA 4.146 4.146 4.299 -0.153 RESID 557 (V): C 173.937 173.937 173.298 0.639 RESID 557 (V): CA 61.109 61.109 60.270 0.839 RESID 557 (V): CB 33.759 33.759 35.330 -1.571 RESID 557 (V): H 8.127 8.127 8.881 -0.754 RESID 558 (K): N 125.384 125.384 127.507 -2.123 RESID 558 (K): HA 4.706 4.706 4.630 0.076 RESID 558 (K): C 175.534 175.534 175.329 0.205 RESID 558 (K): CA 54.886 54.886 53.398 1.488 RESID 558 (K): CB 34.673 34.673 32.833 1.840 RESID 558 (K): H 8.289 8.289 8.150 0.139 RESID 559 (K): N 124.005 124.005 126.485 -2.480 RESID 559 (K): HA 4.310 4.310 4.133 0.177 RESID 559 (K): C 176.571 176.571 176.273 0.298 RESID 559 (K): CA 56.742 56.742 56.755 -0.013 RESID 559 (K): CB 33.362 33.362 32.114 1.248 RESID 559 (K): H 8.461 8.461 8.057 0.404 RESID 560 (S): N 117.195 117.195 120.629 -3.434 RESID 560 (S): HA 4.384 4.384 4.283 0.101 RESID 560 (S): C 174.565 174.565 174.853 -0.288 RESID 560 (S): CA 58.434 58.434 60.020 -1.587 RESID 560 (S): CB 63.812 63.812 63.564 0.248 RESID 560 (S): H 8.465 8.465 8.732 -0.267 RESID 561 (S): N 118.149 118.149 111.317 6.832 RESID 561 (S): HA 4.412 4.412 4.510 -0.098 RESID 561 (S): C 174.456 174.456 173.073 1.383 RESID 561 (S): CA 58.489 58.489 57.441 1.048 RESID 561 (S): CB 63.811 63.811 63.901 -0.090 RESID 561 (S): H 8.336 8.336 7.649 0.687 RESID 562 (V): N 121.332 121.332 124.700 -3.368 RESID 562 (V): HA 4.035 4.035 4.115 -0.080 RESID 562 (V): C 176.066 176.066 174.324 1.742 RESID 562 (V): CA 62.446 62.446 63.025 -0.579 RESID 562 (V): CB 32.394 32.394 30.929 1.465 RESID 562 (V): H 7.982 7.982 8.560 -0.578 RESID 563 (M): N 124.022 124.022 123.070 0.952 RESID 563 (M): HA 4.385 4.385 4.699 -0.314 RESID 563 (M): C 176.039 176.039 174.149 1.890 RESID 563 (M): CA 55.350 55.350 54.461 0.889 RESID 563 (M): CB 32.503 32.503 34.654 -2.151 RESID 563 (M): H 8.295 8.295 7.846 0.449 RESID 564 (R): N 122.677 122.677 124.681 -2.004 RESID 564 (R): HA 4.262 4.262 4.408 -0.146 RESID 564 (R): C 176.298 176.298 175.802 0.496 RESID 564 (R): CA 56.087 56.087 56.199 -0.112 RESID 564 (R): CB 30.702 30.702 31.216 -0.514 RESID 564 (R): H 8.295 8.295 8.573 -0.278 RESID 565 (E): N 121.945 121.945 124.383 -2.438 RESID 565 (E): HA 4.160 4.160 4.427 -0.267 RESID 565 (E): C 176.080 176.080 176.122 -0.042 RESID 565 (E): CA 56.906 56.906 55.678 1.228 RESID 565 (E): CB 29.774 29.774 31.073 -1.299 RESID 565 (E): H 8.470 8.470 8.589 -0.119 RESID 566 (N): N 118.761 118.761 119.965 -1.204 RESID 566 (N): HA 4.617 4.617 4.433 0.184 RESID 566 (N): C 175.315 175.315 176.206 -0.891 RESID 566 (N): CA 53.193 53.193 54.941 -1.748 RESID 566 (N): CB 38.836 38.836 38.348 0.488 RESID 566 (N): H 8.341 8.341 8.657 -0.316 RESID 567 (E): N 121.349 121.349 117.211 4.138 RESID 567 (E): HA 4.152 4.152 3.874 0.278 RESID 567 (E): C 176.243 176.243 176.271 -0.028 RESID 567 (E): CA 56.906 56.906 58.602 -1.696 RESID 567 (E): CB 29.992 29.992 28.671 1.321 RESID 567 (E): H 8.349 8.349 8.713 -0.364 RESID 568 (N): N 118.761 118.761 121.806 -3.045 RESID 568 (N): HA 4.712 4.712 4.923 -0.211 RESID 568 (N): C 174.551 174.551 174.372 0.179 RESID 568 (N): CA 53.193 53.193 53.041 0.152 RESID 568 (N): CB 39.327 39.327 39.194 0.133 RESID 568 (N): H 8.397 8.397 8.270 0.127 N HA C CA CB H RESID 451 (S): -3.002 -0.032 -0.667 1.285 0.011 0.658 RESID 452 (G): -3.937 ----- -0.984 -0.444 ----- -0.797 RESID 453 (S): 0.536 0.014 -0.469 -1.487 0.236 -0.082 RESID 454 (V): 2.849 0.426 -0.528 -0.421 -2.486 -0.048 RESID 455 (S): -1.704 -0.250 1.190 -1.514 -1.148 0.051 RESID 456 (I): -2.446 -0.081 -0.389 -0.078 -0.201 -0.279 RESID 457 (E): 0.616 -0.070 -1.040 -1.876 -0.681 -0.229 RESID 458 (E): -0.135 -0.396 -0.359 1.427 -1.033 -0.248 RESID 459 (I): 0.488 -0.341 -0.061 -0.556 -0.303 -0.408 RESID 460 (D): -2.263 -0.178 1.195 1.215 0.942 -0.832 RESID 461 (L): 5.069 -0.156 -0.530 0.544 -0.331 0.610 RESID 462 (E): -5.241 0.133 -0.332 -1.709 0.276 -0.258 RESID 463 (G): 1.196 ----- -0.586 1.456 ----- -0.978 RESID 464 (K): -0.295 0.183 2.199 1.926 -0.372 1.179 RESID 465 (F): -2.704 0.651 1.507 1.765 -0.595 -0.075 RESID 466 (V): 0.221 -0.367 -1.596 1.556 1.638 -0.550 RESID 467 (Q): -0.599 0.619 -0.085 -0.689 4.950 -0.024 RESID 468 (L): -4.199 0.291 -0.534 -0.981 0.394 0.276 RESID 469 (K): -1.026 -0.043 -1.039 0.301 1.744 -0.209 RESID 470 (N): -3.035 -0.200 -1.078 -1.174 -1.622 -0.361 RESID 471 (N): -2.284 -0.103 -0.993 0.039 0.752 0.140 RESID 472 (S): 0.273 0.308 -1.847 -1.097 1.590 0.616 RESID 473 (D): -1.490 -0.079 -0.055 -1.736 -0.730 -0.414 RESID 474 (K): 2.900 0.189 1.000 -0.630 1.383 0.974 RESID 475 (D): 6.928 -0.550 -0.889 0.918 -0.424 0.428 RESID 476 (Q): -3.279 -0.104 -1.133 -0.649 0.428 -0.593 RESID 477 (S): 0.789 0.048 1.208 -0.018 -0.490 0.093 RESID 478 (L): 3.039 -1.663 0.938 -1.736 -2.269 -0.263 RESID 479 (G): -1.870 ----- 1.332 2.097 ----- -1.053 RESID 480 (N): -2.533 -0.365 0.079 2.195 -1.340 -1.045 RESID 481 (W): 3.232 -0.438 -0.272 1.226 -2.333 0.807 RESID 482 (R): 0.221 0.736 0.912 -1.391 1.575 0.006 RESID 483 (I): -5.897 0.166 -0.126 -0.722 1.653 0.102 RESID 484 (K): -3.080 0.327 -0.505 -1.196 0.915 1.190 RESID 485 (R): 0.570 0.877 -0.482 -1.422 ----- 0.554 RESID 486 (Q): -1.892 0.247 0.364 -0.249 1.830 0.324 RESID 487 (V): 1.631 0.233 -1.954 -1.402 0.337 0.606 RESID 488 (L): 4.369 -0.032 -0.934 -1.192 -0.195 -0.224 RESID 489 (E): 1.718 -0.171 -1.165 1.156 -1.238 0.516 RESID 490 (G): 0.288 ----- -0.514 -0.668 ----- 0.254 RESID 491 (E): -1.277 0.045 -0.108 -0.087 1.653 -0.225 RESID 492 (E): -1.284 0.078 -0.583 0.736 2.297 0.241 RESID 493 (I): -0.224 0.222 -0.231 -0.228 1.471 0.607 RESID 494 (A): -4.418 0.554 -1.364 1.143 1.805 0.496 RESID 495 (Y): -0.267 -0.180 -0.448 0.420 1.660 0.067 RESID 496 (K): 1.557 0.469 0.211 -1.103 0.880 -0.186 RESID 497 (F): 3.778 -0.376 2.459 1.782 0.170 0.505 RESID 498 (T): 4.627 -0.254 ----- 1.663 -1.507 0.382 RESID 499 (P): ----- -0.566 0.420 1.242 0.874 ----- RESID 500 (K): -1.956 0.225 -0.341 -1.749 -0.020 0.150 RESID 501 (Y): 0.281 -0.646 0.680 2.881 -0.893 -0.293 RESID 502 (I): 3.945 -0.470 -1.024 -0.024 -0.850 -0.206 RESID 503 (L): 0.524 -0.042 0.414 -1.278 -1.399 -0.041 RESID 504 (R): 4.554 -0.436 -0.292 1.333 -0.692 0.220 RESID 505 (A): 0.367 -0.611 0.340 0.459 0.664 0.115 RESID 506 (G): -2.249 ----- -0.596 1.319 ----- -1.120 RESID 507 (Q): -2.546 -0.047 -1.461 -0.956 0.120 0.405 RESID 508 (M): -4.065 0.296 0.656 -0.424 1.379 -0.326 RESID 509 (V): -6.408 0.235 -2.378 -0.744 -0.692 0.091 RESID 510 (T): -2.361 0.064 -1.816 -0.246 0.656 -0.319 RESID 511 (V): -1.442 0.050 1.266 -1.396 -0.059 0.443 RESID 512 (W): 2.246 0.033 0.918 -0.501 -0.456 0.701 RESID 513 (A): 3.049 -0.638 1.245 1.514 -2.326 0.689 RESID 514 (A): 2.871 -0.205 0.107 -0.042 -0.691 0.194 RESID 515 (G): -0.920 ----- 0.004 1.175 ----- 0.202 RESID 516 (A): -2.188 -0.111 -0.643 0.947 1.971 0.300 RESID 517 (G): -1.854 ----- -0.429 0.555 ----- -0.305 RESID 518 (V): 3.345 -0.570 0.361 0.536 0.113 -0.109 RESID 519 (A): -1.606 -0.215 -0.004 -0.289 -0.237 -0.260 RESID 520 (H): -0.493 -0.373 1.316 2.349 2.545 -0.434 RESID 521 (S): -2.542 -0.092 ----- 0.024 -1.119 0.291 RESID 522 (P): ----- -0.805 ----- -0.159 -0.534 ----- RESID 523 (P): ----- -0.318 0.433 0.543 2.252 ----- RESID 524 (S): 1.066 0.055 0.701 1.838 -0.120 0.631 RESID 525 (T): 3.277 -0.233 -0.781 0.354 -0.037 -0.331 RESID 526 (L): -1.092 0.069 0.546 -1.879 0.061 0.531 RESID 527 (V): 3.612 0.216 0.681 0.652 0.372 2.496 RESID 528 (W): 1.234 0.359 -1.052 -1.869 -0.602 0.293 RESID 529 (K): -1.845 -0.341 0.133 0.925 -0.783 0.071 RESID 530 (G): -1.758 ----- -1.274 0.261 ----- -0.236 RESID 531 (Q): 0.785 -0.276 ----- -1.327 -1.482 -0.449 RESID 532 (S): -0.457 -0.522 -0.593 1.053 -0.329 -0.087 RESID 533 (S): -2.535 -0.462 -0.311 -1.093 1.221 -0.638 RESID 534 (W): 5.888 -0.032 0.432 2.068 0.303 1.675 RESID 535 (G): -0.363 ----- -2.668 -0.597 ----- 0.371 RESID 536 (T): -3.071 -0.384 -1.915 -3.549 1.118 0.279 RESID 537 (G): -5.072 ----- -0.566 0.902 ----- -0.748 RESID 538 (E): -1.336 -0.014 0.042 0.188 -0.283 -0.064 RESID 539 (S): -4.544 0.038 0.889 -0.419 0.256 -0.181 RESID 540 (F): -1.036 -0.119 2.633 0.861 -1.302 -0.459 RESID 542 (T): ----- 0.751 -1.161 -2.045 1.129 ----- RESID 543 (V): -0.193 0.194 -0.983 -1.045 0.705 0.540 RESID 544 (L): 1.732 0.173 -0.775 -0.453 0.689 0.314 RESID 545 (V): 1.275 0.109 0.563 -0.834 -1.241 0.689 RESID 546 (N): 0.225 -1.317 1.075 -0.767 -2.867 0.199 RESID 547 (A): -2.485 -0.126 -0.645 0.097 -0.254 -1.779 RESID 548 (D): -1.390 0.242 -1.525 -1.456 0.252 -0.564 RESID 549 (G): 0.608 ----- -0.064 0.784 ----- 0.037 RESID 550 (E): 0.073 -0.037 -0.712 -1.478 0.045 -0.179 RESID 551 (E): 0.927 0.086 1.005 0.663 0.474 0.118 RESID 552 (V): -2.863 0.596 0.735 -2.376 0.850 0.875 RESID 553 (A): 2.944 0.241 0.387 1.365 0.511 -0.064 RESID 554 (M): -3.508 0.267 -0.047 -0.714 -0.798 0.262 RESID 555 (R): -5.147 0.061 ----- 1.239 0.801 -0.168 RESID 556 (T): ----- 0.146 -1.301 -1.483 0.751 ----- RESID 557 (V): -0.214 -0.153 0.639 0.839 -1.571 -0.754 RESID 558 (K): -2.123 0.076 0.205 1.488 1.840 0.139 RESID 559 (K): -2.480 0.177 0.298 -0.013 1.248 0.404 RESID 560 (S): -3.434 0.101 -0.288 -1.587 0.248 -0.267 RESID 561 (S): 6.832 -0.098 1.383 1.048 -0.090 0.687 RESID 562 (V): -3.368 -0.080 1.742 -0.579 1.465 -0.578 RESID 563 (M): 0.952 -0.314 1.890 0.889 -2.151 0.449 RESID 564 (R): -2.004 -0.146 0.496 -0.112 -0.514 -0.278 RESID 565 (E): -2.438 -0.267 -0.042 1.228 -1.299 -0.119 RESID 566 (N): -1.204 0.184 -0.891 -1.748 0.488 -0.316 RESID 567 (E): 4.138 0.278 -0.028 -1.696 1.321 -0.364 RESID 568 (N): -3.045 -0.211 0.179 0.152 0.133 0.127 DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 113 Average Difference: 0.424 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 129 Average Difference: 0.019 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 113 Average Difference: 0.096 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 118 Average Difference: 0.040 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 106 Average Difference: -0.139 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 113 Average Difference: -0.047 +/- 0.572 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 126.585 -1.405 RESID 450 (A): HA 4.706 4.706 4.451 0.255 RESID 450 (A): C 177.226 177.226 177.681 -0.455 RESID 450 (A): CA 52.757 52.757 52.375 0.382 RESID 450 (A): CB 20.411 20.411 18.394 2.017 RESID 450 (A): H 8.484 8.484 8.449 0.035 RESID 451 (S): N 115.714 115.714 118.448 -2.734 RESID 451 (S): HA 4.513 4.513 4.484 0.029 RESID 451 (S): C 174.742 174.742 175.551 -0.809 RESID 451 (S): CA 58.516 58.516 58.114 0.403 RESID 451 (S): CB 64.159 64.159 63.316 0.843 RESID 451 (S): H 8.487 8.487 7.978 0.509 RESID 452 (G): N 111.509 111.509 115.115 -3.606 RESID 452 (G): C 174.401 174.401 174.995 -0.594 RESID 452 (G): CA 45.059 45.059 45.214 -0.155 RESID 452 (G): H 8.198 8.198 8.970 -0.772 RESID 453 (S): N 116.191 116.191 118.388 -2.197 RESID 453 (S): HA 4.364 4.364 4.285 0.079 RESID 453 (S): C 173.432 173.432 174.778 -1.346 RESID 453 (S): CA 59.744 59.744 61.556 -1.812 RESID 453 (S): CB 64.335 64.335 63.960 0.375 RESID 453 (S): H 8.494 8.494 7.778 0.716 RESID 454 (V): N 121.656 121.656 121.956 -0.300 RESID 454 (V): HA 5.035 5.035 4.360 0.675 RESID 454 (V): C 174.606 174.606 175.353 -0.747 RESID 454 (V): CA 61.055 61.055 62.502 -1.446 RESID 454 (V): CB 32.503 32.503 31.005 1.498 RESID 454 (V): H 7.830 7.830 8.259 -0.429 RESID 455 (S): N 119.323 119.323 123.727 -4.404 RESID 455 (S): HA 4.672 4.672 4.751 -0.079 RESID 455 (S): C 174.426 174.426 173.733 0.693 RESID 455 (S): CA 55.268 55.268 56.501 -1.233 RESID 455 (S): CB 65.162 65.162 65.007 0.155 RESID 455 (S): H 9.065 9.065 8.763 0.302 RESID 456 (I): N 119.468 119.468 125.998 -6.530 RESID 456 (I): HA 4.180 4.180 4.023 0.157 RESID 456 (I): C 175.506 175.506 175.985 -0.479 RESID 456 (I): CA 61.328 61.328 62.285 -0.958 RESID 456 (I): CB 37.962 37.962 36.732 1.230 RESID 456 (I): H 8.295 8.295 8.808 -0.513 RESID 457 (E): N 129.726 129.726 127.878 1.848 RESID 457 (E): HA 4.228 4.228 4.297 -0.069 RESID 457 (E): C 175.179 175.179 176.532 -1.353 RESID 457 (E): CA 55.432 55.432 57.717 -2.285 RESID 457 (E): CB 30.142 30.142 30.336 -0.194 RESID 457 (E): H 8.393 8.393 8.429 -0.036 RESID 458 (E): N 117.076 117.076 117.558 -0.482 RESID 458 (E): HA 4.168 4.168 4.629 -0.461 RESID 458 (E): C 174.701 174.701 174.792 -0.091 RESID 458 (E): CA 56.906 56.906 55.157 1.749 RESID 458 (E): CB 31.848 31.848 32.954 -1.106 RESID 458 (E): H 7.489 7.489 7.965 -0.476 RESID 459 (I): N 122.183 122.183 119.984 2.199 RESID 459 (I): HA 3.764 3.764 4.223 -0.459 RESID 459 (I): C 174.169 174.169 174.907 -0.738 RESID 459 (I): CA 59.526 59.526 59.527 -0.001 RESID 459 (I): CB 40.309 40.309 42.486 -2.177 RESID 459 (I): H 8.126 8.126 8.312 -0.186 RESID 460 (D): N 123.205 123.205 123.785 -0.580 RESID 460 (D): HA 4.183 4.183 4.073 0.110 RESID 460 (D): C 178.318 178.318 177.886 0.432 RESID 460 (D): CA 53.930 53.930 54.080 -0.150 RESID 460 (D): CB 42.807 42.807 42.043 0.764 RESID 460 (D): H 6.704 6.704 7.344 -0.640 RESID 461 (L): N 128.551 128.551 121.411 7.140 RESID 461 (L): HA 4.064 4.064 4.070 -0.006 RESID 461 (L): C 177.513 177.513 177.334 0.179 RESID 461 (L): CA 57.124 57.124 56.844 0.280 RESID 461 (L): CB 41.237 41.237 41.715 -0.478 RESID 461 (L): H 9.012 9.012 8.422 0.590 RESID 462 (E): N 115.101 115.101 116.583 -1.482 RESID 462 (E): HA 4.283 4.283 4.922 -0.639 RESID 462 (E): C 177.062 177.062 176.517 0.545 RESID 462 (E): CA 55.759 55.759 55.142 0.617 RESID 462 (E): CB 29.569 29.569 30.788 -1.220 RESID 462 (E): H 7.588 7.588 8.235 -0.647 RESID 463 (G): N 106.299 106.299 109.136 -2.837 RESID 463 (G): C 174.824 174.824 175.056 -0.232 RESID 463 (G): CA 46.806 46.806 45.603 1.203 RESID 463 (G): H 7.372 7.372 7.973 -0.601 RESID 464 (K): N 118.744 118.744 118.089 0.655 RESID 464 (K): HA 4.562 4.562 4.211 0.351 RESID 464 (K): C 177.076 177.076 174.963 2.113 RESID 464 (K): CA 59.963 59.963 55.716 4.247 RESID 464 (K): CB 33.111 33.111 32.611 0.500 RESID 464 (K): H 9.547 9.547 7.958 1.589 RESID 465 (F): N 109.125 109.125 112.380 -3.255 RESID 465 (F): HA 5.514 5.514 4.875 0.639 RESID 465 (F): C 174.183 174.183 172.574 1.609 RESID 465 (F): CA 56.632 56.632 55.257 1.375 RESID 465 (F): CB 40.599 40.599 40.990 -0.391 RESID 465 (F): H 6.740 6.740 6.888 -0.148 RESID 466 (V): N 119.579 119.579 120.636 -1.057 RESID 466 (V): HA 3.709 3.709 4.102 -0.393 RESID 466 (V): C 172.668 172.668 174.344 -1.676 RESID 466 (V): CA 62.692 62.692 60.971 1.721 RESID 466 (V): CB 36.215 36.215 34.255 1.960 RESID 466 (V): H 7.628 7.628 8.218 -0.590 RESID 467 (Q): N 126.831 126.831 127.742 -0.911 RESID 467 (Q): HA 5.449 5.449 4.955 0.494 RESID 467 (Q): C 174.797 174.797 174.412 0.385 RESID 467 (Q): CA 54.121 54.121 53.862 0.259 RESID 467 (Q): CB 34.623 34.623 29.849 4.774 RESID 467 (Q): H 8.392 8.392 8.656 -0.264 RESID 468 (L): N 123.018 123.018 126.573 -3.555 RESID 468 (L): HA 5.422 5.422 5.388 0.034 RESID 468 (L): C 175.588 175.588 175.894 -0.306 RESID 468 (L): CA 52.702 52.702 53.337 -0.635 RESID 468 (L): CB 45.046 45.046 45.128 -0.082 RESID 468 (L): H 9.103 9.103 9.126 -0.023 RESID 469 (K): N 118.983 118.983 119.920 -0.937 RESID 469 (K): HA 4.852 4.852 4.832 0.020 RESID 469 (K): C 173.309 173.309 174.275 -0.966 RESID 469 (K): CA 54.994 54.994 54.734 0.260 RESID 469 (K): CB 38.246 38.246 36.459 1.787 RESID 469 (K): H 8.496 8.496 8.352 0.144 RESID 470 (N): N 121.758 121.758 124.709 -2.951 RESID 470 (N): HA 4.788 4.788 4.940 -0.152 RESID 470 (N): C 174.496 174.496 175.319 -0.823 RESID 470 (N): CA 51.119 51.119 52.399 -1.280 RESID 470 (N): CB 37.559 37.559 39.732 -2.173 RESID 470 (N): H 8.283 8.283 8.609 -0.326 RESID 471 (N): N 122.422 122.422 124.020 -1.598 RESID 471 (N): HA 4.588 4.588 4.829 -0.241 RESID 471 (N): C 174.810 174.810 175.257 -0.447 RESID 471 (N): CA 53.985 53.985 52.896 1.089 RESID 471 (N): CB 39.600 39.600 40.134 -0.534 RESID 471 (N): H 8.681 8.681 8.552 0.129 RESID 472 (S): N 116.446 116.446 116.474 -0.028 RESID 472 (S): HA 4.719 4.719 4.310 0.409 RESID 472 (S): C 172.804 172.804 174.671 -1.867 RESID 472 (S): CA 57.288 57.288 59.218 -1.930 RESID 472 (S): CB 66.241 66.241 64.361 1.880 RESID 472 (S): H 8.370 8.370 8.046 0.324 RESID 473 (D): N 117.706 117.706 122.371 -4.665 RESID 473 (D): HA 4.474 4.474 4.531 -0.057 RESID 473 (D): C 175.343 175.343 175.594 -0.251 RESID 473 (D): CA 53.521 53.521 55.589 -2.068 RESID 473 (D): CB 40.322 40.322 40.900 -0.578 RESID 473 (D): H 8.254 8.254 8.743 -0.489 RESID 474 (K): N 120.209 120.209 117.159 3.050 RESID 474 (K): HA 4.569 4.569 4.490 0.079 RESID 474 (K): C 175.397 175.397 174.196 1.201 RESID 474 (K): CA 54.012 54.012 54.309 -0.297 RESID 474 (K): CB 35.383 35.383 34.409 0.974 RESID 474 (K): H 8.305 8.305 7.499 0.806 RESID 475 (D): N 124.993 124.993 120.344 4.649 RESID 475 (D): HA 3.975 3.975 4.493 -0.518 RESID 475 (D): C 174.810 174.810 176.136 -1.326 RESID 475 (D): CA 54.995 54.995 55.541 -0.546 RESID 475 (D): CB 40.364 40.364 40.593 -0.229 RESID 475 (D): H 8.722 8.722 8.496 0.226 RESID 476 (Q): N 120.549 120.549 126.963 -6.414 RESID 476 (Q): HA 4.436 4.436 4.336 0.100 RESID 476 (Q): C 174.019 174.019 175.403 -1.384 RESID 476 (Q): CA 53.138 53.138 54.977 -1.839 RESID 476 (Q): CB 31.466 31.466 28.809 2.657 RESID 476 (Q): H 7.878 7.878 8.361 -0.483 RESID 477 (S): N 121.537 121.537 122.180 -0.643 RESID 477 (S): HA 4.229 4.229 4.279 -0.050 RESID 477 (S): C 174.565 174.565 173.984 0.581 RESID 477 (S): CA 58.706 58.706 58.446 0.260 RESID 477 (S): CB 62.965 62.965 62.630 0.335 RESID 477 (S): H 8.748 8.748 8.530 0.218 RESID 478 (L): N 127.751 127.751 125.385 2.366 RESID 478 (L): HA 2.631 2.631 4.371 -1.740 RESID 478 (L): C 176.789 176.789 176.740 0.049 RESID 478 (L): CA 52.102 52.102 54.236 -2.134 RESID 478 (L): CB 42.343 42.343 43.312 -0.969 RESID 478 (L): H 7.856 7.856 7.837 0.019 RESID 479 (G): N 107.525 107.525 105.854 1.671 RESID 479 (G): C 176.653 176.653 175.315 1.338 RESID 479 (G): CA 48.062 48.062 45.611 2.451 RESID 479 (G): H 7.728 7.728 8.723 -0.995 RESID 480 (N): N 117.059 117.059 119.788 -2.729 RESID 480 (N): HA 4.255 4.255 4.571 -0.316 RESID 480 (N): C 174.961 174.961 174.993 -0.032 RESID 480 (N): CA 56.360 56.360 53.647 2.713 RESID 480 (N): CB 37.416 37.416 38.604 -1.188 RESID 480 (N): H 7.552 7.552 8.764 -1.212 RESID 481 (W): N 122.166 122.166 117.910 4.256 RESID 481 (W): HA 4.477 4.477 4.812 -0.335 RESID 481 (W): C 175.575 175.575 175.978 -0.403 RESID 481 (W): CA 58.762 58.762 57.568 1.194 RESID 481 (W): CB 28.041 28.041 29.758 -1.717 RESID 481 (W): H 8.914 8.914 7.751 1.163 RESID 482 (R): N 116.480 116.480 119.270 -2.790 RESID 482 (R): HA 5.968 5.968 5.046 0.922 RESID 482 (R): C 175.807 175.807 174.894 0.913 RESID 482 (R): CA 54.121 54.121 54.858 -0.737 RESID 482 (R): CB 35.124 35.124 33.829 1.295 RESID 482 (R): H 9.147 9.147 9.156 -0.009 RESID 483 (I): N 119.579 119.579 125.775 -6.196 RESID 483 (I): HA 4.985 4.985 4.458 0.527 RESID 483 (I): C 175.670 175.670 175.498 0.172 RESID 483 (I): CA 60.400 60.400 61.383 -0.983 RESID 483 (I): CB 40.227 40.227 38.062 2.165 RESID 483 (I): H 9.000 9.000 8.764 0.236 RESID 484 (K): N 124.737 124.737 127.968 -3.231 RESID 484 (K): HA 5.463 5.463 5.018 0.445 RESID 484 (K): C 175.575 175.575 176.065 -0.490 RESID 484 (K): CA 54.613 54.613 55.860 -1.247 RESID 484 (K): CB 35.041 35.041 34.109 0.932 RESID 484 (K): H 9.678 9.678 8.826 0.852 RESID 485 (R): N 124.090 124.090 123.315 0.775 RESID 485 (R): HA 5.525 5.525 4.853 0.672 RESID 485 (R): C 174.155 174.155 173.998 0.157 RESID 485 (R): CA 53.903 53.903 55.798 -1.895 RESID 485 (R): H 9.314 9.314 8.479 0.835 RESID 486 (Q): N 126.576 126.576 128.124 -1.548 RESID 486 (Q): HA 4.842 4.842 5.022 -0.180 RESID 486 (Q): C 174.991 174.991 174.635 0.356 RESID 486 (Q): CA 54.831 54.831 54.528 0.303 RESID 486 (Q): CB 31.465 31.465 30.561 0.904 RESID 486 (Q): H 8.831 8.831 8.572 0.259 RESID 487 (V): N 126.712 126.712 126.450 0.262 RESID 487 (V): HA 4.266 4.266 4.168 0.098 RESID 487 (V): C 175.916 175.916 177.661 -1.745 RESID 487 (V): CA 61.820 61.820 62.346 -0.526 RESID 487 (V): CB 32.803 32.803 32.452 0.351 RESID 487 (V): H 8.786 8.786 8.796 -0.010 RESID 488 (L): N 127.274 127.274 125.103 2.171 RESID 488 (L): HA 4.085 4.085 4.138 -0.053 RESID 488 (L): C 177.158 177.158 178.350 -1.192 RESID 488 (L): CA 56.906 56.906 58.321 -1.415 RESID 488 (L): CB 41.374 41.374 41.620 -0.245 RESID 488 (L): H 8.316 8.316 8.388 -0.072 RESID 489 (E): N 119.647 119.647 119.564 0.083 RESID 489 (E): HA 4.112 4.112 4.313 -0.201 RESID 489 (E): C 176.230 176.230 177.444 -1.214 RESID 489 (E): CA 57.015 57.015 56.068 0.947 RESID 489 (E): CB 28.149 28.149 29.617 -1.468 RESID 489 (E): H 8.636 8.636 7.983 0.653 RESID 490 (G): N 108.819 108.819 107.136 1.683 RESID 490 (G): C 173.568 173.568 174.016 -0.448 RESID 490 (G): CA 44.773 44.773 45.133 -0.360 RESID 490 (G): H 8.160 8.160 7.754 0.406 RESID 491 (E): N 121.009 121.009 120.374 0.635 RESID 491 (E): HA 4.323 4.323 4.442 -0.119 RESID 491 (E): C 175.725 175.725 175.398 0.327 RESID 491 (E): CA 56.196 56.196 56.173 0.023 RESID 491 (E): CB 30.865 30.865 30.491 0.374 RESID 491 (E): H 8.320 8.320 8.327 -0.007 RESID 492 (E): N 123.426 123.426 119.469 3.957 RESID 492 (E): HA 5.054 5.054 5.515 -0.461 RESID 492 (E): C 175.930 175.930 175.799 0.131 RESID 492 (E): CA 55.650 55.650 54.540 1.110 RESID 492 (E): CB 32.312 32.312 33.351 -1.039 RESID 492 (E): H 8.594 8.594 8.419 0.175 RESID 493 (I): N 119.732 119.732 113.955 5.777 RESID 493 (I): HA 4.788 4.788 4.685 0.103 RESID 493 (I): C 174.647 174.647 174.403 0.244 RESID 493 (I): CA 60.181 60.181 59.626 0.555 RESID 493 (I): CB 41.183 41.183 41.326 -0.143 RESID 493 (I): H 8.523 8.523 8.154 0.369 RESID 494 (A): N 122.166 122.166 123.707 -1.541 RESID 494 (A): HA 5.521 5.521 5.015 0.506 RESID 494 (A): C 174.606 174.606 175.288 -0.682 RESID 494 (A): CA 51.528 51.528 51.133 0.395 RESID 494 (A): CB 22.239 22.239 20.506 1.733 RESID 494 (A): H 8.741 8.741 8.285 0.456 RESID 495 (Y): N 126.729 126.729 125.360 1.369 RESID 495 (Y): HA 3.094 3.094 3.846 -0.752 RESID 495 (Y): C 173.036 173.036 173.720 -0.684 RESID 495 (Y): CA 56.905 56.905 58.050 -1.145 RESID 495 (Y): CB 40.269 40.269 40.122 0.147 RESID 495 (Y): H 8.462 8.462 8.391 0.071 RESID 496 (K): N 128.108 128.108 123.124 4.984 RESID 496 (K): HA 4.822 4.822 4.246 0.576 RESID 496 (K): C 174.906 174.906 174.040 0.866 RESID 496 (K): CA 53.739 53.739 53.774 -0.035 RESID 496 (K): CB 34.782 34.782 34.701 0.081 RESID 496 (K): H 7.010 7.010 6.924 0.086 RESID 497 (F): N 125.299 125.299 122.432 2.867 RESID 497 (F): HA 3.932 3.932 4.532 -0.600 RESID 497 (F): C 177.990 177.990 175.747 2.243 RESID 497 (F): CA 59.007 59.007 57.756 1.251 RESID 497 (F): CB 40.981 40.981 40.698 0.283 RESID 497 (F): H 8.509 8.509 8.190 0.319 RESID 498 (T): N 116.191 116.191 112.847 3.344 RESID 498 (T): HA 4.417 4.417 4.639 -0.222 RESID 498 (T): CA 60.855 60.855 59.317 1.538 RESID 498 (T): CB 68.019 68.019 69.458 -1.439 RESID 498 (T): H 8.688 8.688 8.404 0.284 RESID 499 (P): HA 3.948 3.948 4.398 -0.450 RESID 499 (P): C 177.444 177.444 176.922 0.522 RESID 499 (P): CA 66.077 66.077 64.928 1.149 RESID 499 (P): CB 32.776 32.776 31.858 0.918 RESID 500 (K): N 113.552 113.552 115.717 -2.165 RESID 500 (K): HA 4.385 4.385 4.225 0.160 RESID 500 (K): C 176.325 176.325 176.661 -0.336 RESID 500 (K): CA 54.995 54.995 56.349 -1.354 RESID 500 (K): CB 31.793 31.793 31.846 -0.053 RESID 500 (K): H 8.016 8.016 7.771 0.245 RESID 501 (Y): N 121.860 121.860 122.197 -0.337 RESID 501 (Y): HA 3.730 3.730 4.306 -0.576 RESID 501 (Y): C 174.838 174.838 174.358 0.480 RESID 501 (Y): CA 62.310 62.310 59.710 2.600 RESID 501 (Y): CB 38.781 38.781 39.289 -0.508 RESID 501 (Y): H 7.460 7.460 7.758 -0.298 RESID 502 (I): N 129.487 129.487 127.044 2.443 RESID 502 (I): HA 3.928 3.928 4.466 -0.538 RESID 502 (I): C 172.968 172.968 174.240 -1.272 RESID 502 (I): CA 59.308 59.308 59.506 -0.198 RESID 502 (I): CB 40.910 40.910 40.824 0.086 RESID 502 (I): H 7.168 7.168 7.481 -0.313 RESID 503 (L): N 128.278 128.278 129.026 -0.748 RESID 503 (L): HA 4.493 4.493 4.496 -0.003 RESID 503 (L): C 175.834 175.834 175.373 0.461 RESID 503 (L): CA 51.965 51.965 53.909 -1.944 RESID 503 (L): CB 42.548 42.548 44.170 -1.622 RESID 503 (L): H 8.483 8.483 8.621 -0.138 RESID 504 (R): N 129.589 129.589 124.401 5.188 RESID 504 (R): HA 3.743 3.743 4.429 -0.686 RESID 504 (R): C 175.233 175.233 175.973 -0.740 RESID 504 (R): CA 56.851 56.851 55.277 1.574 RESID 504 (R): CB 30.292 30.292 30.934 -0.642 RESID 504 (R): H 8.673 8.673 8.288 0.385 RESID 505 (A): N 123.205 123.205 125.685 -2.480 RESID 505 (A): HA 3.522 3.522 4.071 -0.549 RESID 505 (A): C 178.441 178.441 177.982 0.459 RESID 505 (A): CA 53.794 53.794 53.169 0.625 RESID 505 (A): CB 18.910 18.910 17.954 0.956 RESID 505 (A): H 8.564 8.564 8.460 0.104 RESID 506 (G): N 112.241 112.241 111.634 0.607 RESID 506 (G): C 174.278 174.278 174.885 -0.607 RESID 506 (G): CA 46.725 46.725 45.159 1.566 RESID 506 (G): H 7.381 7.381 8.387 -1.006 RESID 507 (Q): N 117.382 117.382 120.890 -3.508 RESID 507 (Q): HA 4.364 4.364 4.479 -0.115 RESID 507 (Q): C 173.937 173.937 175.257 -1.320 RESID 507 (Q): CA 54.558 54.558 55.459 -0.901 RESID 507 (Q): CB 30.073 30.073 29.863 0.210 RESID 507 (Q): H 7.996 7.996 7.613 0.383 RESID 508 (M): N 116.957 116.957 116.194 0.763 RESID 508 (M): HA 5.388 5.388 4.991 0.397 RESID 508 (M): C 175.807 175.807 175.221 0.586 RESID 508 (M): CA 54.067 54.067 54.258 -0.191 RESID 508 (M): CB 37.198 37.198 36.336 0.862 RESID 508 (M): H 8.092 8.092 8.176 -0.084 RESID 509 (V): N 119.340 119.340 119.875 -0.535 RESID 509 (V): HA 4.956 4.956 4.967 -0.011 RESID 509 (V): C 172.217 172.217 173.718 -1.501 RESID 509 (V): CA 59.471 59.471 60.920 -1.449 RESID 509 (V): CB 33.676 33.676 35.361 -1.685 RESID 509 (V): H 8.534 8.534 8.845 -0.311 RESID 510 (T): N 124.533 124.533 125.914 -1.381 RESID 510 (T): HA 4.586 4.586 5.151 -0.565 RESID 510 (T): C 172.215 172.215 173.580 -1.365 RESID 510 (T): CA 62.119 62.119 61.187 0.932 RESID 510 (T): CB 69.407 69.407 70.422 -1.015 RESID 510 (T): H 8.301 8.301 9.020 -0.719 RESID 511 (V): N 127.002 127.002 126.984 0.018 RESID 511 (V): HA 4.596 4.596 4.587 0.009 RESID 511 (V): C 176.667 176.667 175.967 0.700 RESID 511 (V): CA 61.382 61.382 61.250 0.132 RESID 511 (V): CB 30.945 30.945 30.440 0.505 RESID 511 (V): H 8.796 8.796 8.774 0.022 RESID 512 (W): N 131.479 131.479 129.499 1.980 RESID 512 (W): HA 5.338 5.338 5.081 0.257 RESID 512 (W): C 176.885 176.885 175.703 1.182 RESID 512 (W): CA 56.442 56.442 57.279 -0.837 RESID 512 (W): CB 30.701 30.701 30.881 -0.180 RESID 512 (W): H 9.924 9.924 9.452 0.472 RESID 513 (A): N 123.954 123.954 120.556 3.398 RESID 513 (A): HA 4.308 4.308 5.259 -0.951 RESID 513 (A): C 178.140 178.140 178.173 -0.033 RESID 513 (A): CA 52.211 52.211 50.421 1.790 RESID 513 (A): CB 18.745 18.745 20.795 -2.050 RESID 513 (A): H 9.048 9.048 8.584 0.464 RESID 514 (A): N 125.146 125.146 124.491 0.655 RESID 514 (A): HA 3.951 3.951 4.169 -0.218 RESID 514 (A): C 179.519 179.519 178.987 0.532 RESID 514 (A): CA 54.804 54.804 55.174 -0.370 RESID 514 (A): CB 18.582 18.582 19.057 -0.475 RESID 514 (A): H 8.341 8.341 8.284 0.057 RESID 515 (G): N 103.388 103.388 103.699 -0.311 RESID 515 (G): C 174.674 174.674 174.681 -0.007 RESID 515 (G): CA 45.878 45.878 44.533 1.345 RESID 515 (G): H 7.996 7.996 7.941 0.055 RESID 516 (A): N 120.140 120.140 122.196 -2.056 RESID 516 (A): HA 4.344 4.344 4.598 -0.254 RESID 516 (A): C 177.690 177.690 178.256 -0.566 RESID 516 (A): CA 53.139 53.139 52.270 0.869 RESID 516 (A): CB 20.547 20.547 19.574 0.973 RESID 516 (A): H 7.474 7.474 7.306 0.168 RESID 517 (G): N 105.720 105.720 107.204 -1.484 RESID 517 (G): C 173.650 173.650 174.700 -1.050 RESID 517 (G): CA 46.014 46.014 45.391 0.623 RESID 517 (G): H 7.779 7.779 7.777 0.002 RESID 518 (V): N 121.537 121.537 119.984 1.553 RESID 518 (V): HA 3.585 3.585 4.123 -0.538 RESID 518 (V): C 174.851 174.851 175.290 -0.439 RESID 518 (V): CA 61.274 61.274 61.318 -0.044 RESID 518 (V): CB 33.376 33.376 32.774 0.602 RESID 518 (V): H 7.499 7.499 7.882 -0.383 RESID 519 (A): N 128.295 128.295 129.524 -1.229 RESID 519 (A): HA 4.192 4.192 4.385 -0.193 RESID 519 (A): C 176.680 176.680 176.617 0.063 RESID 519 (A): CA 51.283 51.283 51.526 -0.243 RESID 519 (A): CB 19.292 19.292 19.312 -0.020 RESID 519 (A): H 7.960 7.960 8.077 -0.117 RESID 520 (H): N 122.643 122.643 124.364 -1.721 RESID 520 (H): HA 4.033 4.033 4.434 -0.401 RESID 520 (H): C 175.793 175.793 174.595 1.198 RESID 520 (H): CA 58.653 58.653 56.078 2.575 RESID 520 (H): CB 32.285 32.285 29.832 2.453 RESID 520 (H): H 8.394 8.394 8.885 -0.491 RESID 521 (S): N 121.247 121.247 123.547 -2.300 RESID 521 (S): HA 4.629 4.629 4.734 -0.105 RESID 521 (S): CA 55.843 55.843 55.918 -0.075 RESID 521 (S): CB 62.367 62.367 63.180 -0.813 RESID 521 (S): H 8.569 8.569 8.535 0.034 RESID 522 (P): HA 4.002 4.002 4.826 -0.824 RESID 522 (P): CA 62.244 62.244 62.323 -0.079 RESID 522 (P): CB 30.931 30.931 31.484 -0.553 RESID 523 (P): HA 4.672 4.672 4.808 -0.136 RESID 523 (P): C 177.786 177.786 178.448 -0.662 RESID 523 (P): CA 64.003 64.003 63.805 0.198 RESID 523 (P): CB 34.905 34.905 32.807 2.098 RESID 524 (S): N 117.212 117.212 117.454 -0.242 RESID 524 (S): HA 4.678 4.678 4.390 0.288 RESID 524 (S): C 174.851 174.851 174.608 0.243 RESID 524 (S): CA 61.874 61.874 62.190 -0.316 RESID 524 (S): CB 64.057 64.057 63.717 0.340 RESID 524 (S): H 8.463 8.463 8.007 0.456 RESID 525 (T): N 121.588 121.588 119.273 2.315 RESID 525 (T): HA 4.859 4.859 5.009 -0.150 RESID 525 (T): C 172.094 172.094 173.406 -1.312 RESID 525 (T): CA 62.309 62.309 62.115 0.194 RESID 525 (T): CB 70.281 70.281 68.908 1.373 RESID 525 (T): H 7.631 7.631 7.977 -0.346 RESID 526 (L): N 127.274 127.274 129.206 -1.932 RESID 526 (L): HA 5.131 5.131 5.137 -0.006 RESID 526 (L): C 175.916 175.916 176.010 -0.094 RESID 526 (L): CA 52.075 52.075 54.536 -2.462 RESID 526 (L): CB 43.790 43.790 43.448 0.342 RESID 526 (L): H 8.977 8.977 8.330 0.647 RESID 527 (V): N 124.056 124.056 120.078 3.978 RESID 527 (V): HA 4.869 4.869 4.658 0.211 RESID 527 (V): C 176.230 176.230 175.314 0.916 RESID 527 (V): CA 61.519 61.519 61.384 0.135 RESID 527 (V): CB 33.704 33.704 34.396 -0.692 RESID 527 (V): H 10.724 10.724 7.944 2.780 RESID 528 (W): N 132.586 132.586 130.769 1.817 RESID 528 (W): HA 4.965 4.965 4.648 0.317 RESID 528 (W): C 173.391 173.391 175.381 -1.990 RESID 528 (W): CA 53.303 53.303 55.807 -2.504 RESID 528 (W): CB 28.245 28.245 28.911 -0.666 RESID 528 (W): H 9.400 9.400 8.919 0.481 RESID 529 (K): N 126.644 126.644 127.924 -1.280 RESID 529 (K): HA 3.839 3.839 4.155 -0.316 RESID 529 (K): C 177.581 177.581 177.296 0.285 RESID 529 (K): CA 58.543 58.543 57.329 1.214 RESID 529 (K): CB 32.176 32.176 32.440 -0.264 RESID 529 (K): H 8.153 8.153 8.148 0.005 RESID 530 (G): N 110.385 110.385 113.942 -3.557 RESID 530 (G): C 172.367 172.367 173.792 -1.425 RESID 530 (G): CA 45.278 45.278 45.001 0.277 RESID 530 (G): H 8.363 8.363 8.760 -0.397 RESID 531 (Q): N 121.162 121.162 122.668 -1.506 RESID 531 (Q): HA 3.972 3.972 4.337 -0.365 RESID 531 (Q): CA 52.620 52.620 54.010 -1.389 RESID 531 (Q): CB 27.595 27.595 27.878 -0.283 RESID 531 (Q): H 6.815 6.815 7.466 -0.651 RESID 532 (S): N 122.728 122.728 122.333 0.395 RESID 532 (S): HA 3.866 3.866 4.539 -0.673 RESID 532 (S): C 174.537 174.537 176.065 -1.528 RESID 532 (S): CA 61.983 61.983 60.553 1.430 RESID 532 (S): CB 62.802 62.802 63.427 -0.625 RESID 532 (S): H 8.662 8.662 8.803 -0.141 RESID 533 (S): N 110.811 110.811 117.668 -6.857 RESID 533 (S): HA 4.240 4.240 4.239 0.001 RESID 533 (S): C 174.087 174.087 175.471 -1.384 RESID 533 (S): CA 56.633 56.633 59.997 -3.364 RESID 533 (S): CB 64.658 64.658 63.481 1.177 RESID 533 (S): H 7.134 7.134 7.716 -0.582 RESID 534 (W): N 126.133 126.133 123.026 3.107 RESID 534 (W): HA 4.098 4.098 3.978 0.120 RESID 534 (W): C 176.066 176.066 175.074 0.992 RESID 534 (W): CA 60.127 60.127 58.249 1.878 RESID 534 (W): CB 28.764 28.764 28.141 0.623 RESID 534 (W): H 9.764 9.764 7.761 2.003 RESID 535 (G): N 105.907 105.907 106.116 -0.209 RESID 535 (G): C 172.217 172.217 174.058 -1.841 RESID 535 (G): CA 44.240 44.240 44.974 -0.734 RESID 535 (G): H 8.095 8.095 7.687 0.408 RESID 536 (T): N 111.253 111.253 115.896 -4.643 RESID 536 (T): HA 3.859 3.859 3.978 -0.119 RESID 536 (T): C 172.872 172.872 174.530 -1.658 RESID 536 (T): CA 59.635 59.635 63.762 -4.127 RESID 536 (T): CB 70.526 70.526 69.751 0.775 RESID 536 (T): H 7.913 7.913 7.695 0.218 RESID 537 (G): N 107.712 107.712 113.845 -6.133 RESID 537 (G): C 172.709 172.709 173.284 -0.575 RESID 537 (G): CA 45.166 45.166 45.330 -0.164 RESID 537 (G): H 7.533 7.533 7.974 -0.441 RESID 538 (E): N 118.864 118.864 119.526 -0.662 RESID 538 (E): HA 4.136 4.136 4.455 -0.319 RESID 538 (E): C 176.353 176.353 175.330 1.023 RESID 538 (E): CA 58.352 58.352 57.025 1.327 RESID 538 (E): CB 30.156 30.156 30.651 -0.495 RESID 538 (E): H 8.558 8.558 8.778 -0.220 RESID 539 (S): N 110.419 110.419 114.142 -3.723 RESID 539 (S): HA 4.963 4.963 5.553 -0.590 RESID 539 (S): C 173.787 173.787 172.963 0.824 RESID 539 (S): CA 57.125 57.125 57.147 -0.021 RESID 539 (S): CB 64.439 64.439 65.504 -1.065 RESID 539 (S): H 7.620 7.620 7.796 -0.176 RESID 540 (F): N 118.778 118.778 118.411 0.367 RESID 540 (F): HA 5.081 5.081 5.123 -0.042 RESID 540 (F): C 176.052 176.052 172.931 3.121 RESID 540 (F): CA 56.789 56.789 57.346 -0.557 RESID 540 (F): CB 40.760 40.760 41.675 -0.915 RESID 540 (F): H 8.318 8.318 8.805 -0.487 RESID 542 (T): HA 5.468 5.468 4.857 0.611 RESID 542 (T): C 172.381 172.381 173.625 -1.244 RESID 542 (T): CA 61.818 61.818 63.646 -1.828 RESID 542 (T): CB 70.990 70.990 69.615 1.375 RESID 543 (V): N 124.771 124.771 128.301 -3.530 RESID 543 (V): HA 4.864 4.864 4.494 0.370 RESID 543 (V): C 173.132 173.132 174.240 -1.108 RESID 543 (V): CA 60.099 60.099 61.390 -1.291 RESID 543 (V): CB 36.433 36.433 33.459 2.974 RESID 543 (V): H 9.380 9.380 8.668 0.712 RESID 544 (L): N 128.789 128.789 129.875 -1.086 RESID 544 (L): HA 5.320 5.320 4.849 0.471 RESID 544 (L): C 174.237 174.237 175.235 -0.998 RESID 544 (L): CA 53.193 53.193 54.273 -1.081 RESID 544 (L): CB 45.879 45.879 44.065 1.814 RESID 544 (L): H 8.948 8.948 8.215 0.733 RESID 545 (V): N 127.002 127.002 125.919 1.083 RESID 545 (V): HA 4.854 4.854 4.836 0.018 RESID 545 (V): C 175.206 175.206 175.486 -0.280 RESID 545 (V): CA 59.334 59.334 60.013 -0.679 RESID 545 (V): CB 34.495 34.495 34.141 0.354 RESID 545 (V): H 9.564 9.564 8.711 0.853 RESID 546 (N): N 121.179 121.179 124.892 -3.713 RESID 546 (N): HA 2.897 2.897 3.616 -0.719 RESID 546 (N): C 176.885 176.885 175.696 1.189 RESID 546 (N): CA 50.409 50.409 51.404 -0.995 RESID 546 (N): CB 36.639 36.639 38.899 -2.260 RESID 546 (N): H 8.016 8.016 8.120 -0.104 RESID 547 (A): N 119.834 119.834 119.976 -0.142 RESID 547 (A): HA 3.866 3.866 4.065 -0.199 RESID 547 (A): C 177.772 177.772 178.234 -0.462 RESID 547 (A): CA 54.504 54.504 54.416 0.088 RESID 547 (A): CB 18.200 18.200 18.438 -0.238 RESID 547 (A): H 6.444 6.444 7.931 -1.487 RESID 548 (D): N 115.646 115.646 116.755 -1.109 RESID 548 (D): HA 4.644 4.644 4.451 0.193 RESID 548 (D): C 176.052 176.052 177.246 -1.194 RESID 548 (D): CA 54.067 54.067 54.670 -0.603 RESID 548 (D): CB 41.674 41.674 40.889 0.785 RESID 548 (D): H 7.181 7.181 7.734 -0.553 RESID 549 (G): N 107.167 107.167 107.904 -0.737 RESID 549 (G): C 173.841 173.841 173.654 0.187 RESID 549 (G): CA 45.455 45.455 45.308 0.147 RESID 549 (G): H 7.738 7.738 7.590 0.148 RESID 550 (E): N 121.196 121.196 118.631 2.565 RESID 550 (E): HA 4.112 4.112 4.409 -0.297 RESID 550 (E): C 175.588 175.588 175.273 0.315 RESID 550 (E): CA 54.831 54.831 54.465 0.366 RESID 550 (E): CB 29.937 29.937 30.956 -1.019 RESID 550 (E): H 7.587 7.587 7.992 -0.405 RESID 551 (E): N 123.886 123.886 123.425 0.461 RESID 551 (E): HA 4.276 4.276 4.306 -0.030 RESID 551 (E): C 176.817 176.817 175.882 0.935 RESID 551 (E): CA 56.796 56.796 56.916 -0.120 RESID 551 (E): CB 28.955 28.955 28.549 0.406 RESID 551 (E): H 8.697 8.697 8.828 -0.131 RESID 552 (V): N 120.055 120.055 123.286 -3.231 RESID 552 (V): HA 4.364 4.364 3.886 0.478 RESID 552 (V): C 175.998 175.998 174.914 1.084 RESID 552 (V): CA 61.655 61.655 63.246 -1.591 RESID 552 (V): CB 33.049 33.049 32.365 0.684 RESID 552 (V): H 8.845 8.845 8.232 0.613 RESID 553 (A): N 122.098 122.098 119.696 2.402 RESID 553 (A): HA 4.890 4.890 4.718 0.172 RESID 553 (A): C 175.261 175.261 174.839 0.422 RESID 553 (A): CA 52.757 52.757 51.044 1.714 RESID 553 (A): CB 22.267 22.267 22.274 -0.007 RESID 553 (A): H 7.788 7.788 7.841 -0.053 RESID 554 (M): N 118.217 118.217 119.500 -1.283 RESID 554 (M): HA 5.286 5.286 5.212 0.074 RESID 554 (M): C 174.428 174.428 174.423 0.005 RESID 554 (M): CA 55.104 55.104 55.400 -0.296 RESID 554 (M): CB 35.342 35.342 36.929 -1.587 RESID 554 (M): H 8.693 8.693 8.333 0.360 RESID 555 (R): N 122.132 122.132 125.254 -3.122 RESID 555 (R): HA 4.900 4.900 4.679 0.221 RESID 555 (R): CA 56.388 56.388 56.340 0.049 RESID 555 (R): CB 34.378 34.378 33.927 0.451 RESID 555 (R): H 8.919 8.919 9.039 -0.120 RESID 556 (T): HA 4.685 4.685 4.629 0.056 RESID 556 (T): C 172.436 172.436 173.869 -1.433 RESID 556 (T): CA 61.382 61.382 62.252 -0.870 RESID 556 (T): CB 70.444 70.444 69.350 1.094 RESID 557 (V): N 124.976 124.976 128.686 -3.710 RESID 557 (V): HA 4.146 4.146 4.008 0.138 RESID 557 (V): C 173.937 173.937 174.221 -0.284 RESID 557 (V): CA 61.109 61.109 61.315 -0.205 RESID 557 (V): CB 33.759 33.759 32.733 1.026 RESID 557 (V): H 8.127 8.127 8.549 -0.422 RESID 558 (K): N 125.384 125.384 126.282 -0.898 RESID 558 (K): HA 4.706 4.706 4.422 0.284 RESID 558 (K): C 175.534 175.534 175.341 0.193 RESID 558 (K): CA 54.886 54.886 54.016 0.870 RESID 558 (K): CB 34.673 34.673 33.905 0.768 RESID 558 (K): H 8.289 8.289 8.479 -0.190 RESID 559 (K): N 124.005 124.005 127.106 -3.101 RESID 559 (K): HA 4.310 4.310 4.118 0.192 RESID 559 (K): C 176.571 176.571 176.242 0.329 RESID 559 (K): CA 56.742 56.742 56.938 -0.196 RESID 559 (K): CB 33.362 33.362 32.205 1.157 RESID 559 (K): H 8.461 8.461 8.185 0.276 RESID 560 (S): N 117.195 117.195 123.057 -5.862 RESID 560 (S): HA 4.384 4.384 4.712 -0.328 RESID 560 (S): C 174.565 174.565 173.439 1.126 RESID 560 (S): CA 58.434 58.434 57.483 0.951 RESID 560 (S): CB 63.812 63.812 63.054 0.757 RESID 560 (S): H 8.465 8.465 8.208 0.257 RESID 561 (S): N 118.149 118.149 118.896 -0.747 RESID 561 (S): HA 4.412 4.412 4.641 -0.229 RESID 561 (S): C 174.456 174.456 174.795 -0.339 RESID 561 (S): CA 58.489 58.489 57.771 0.718 RESID 561 (S): CB 63.811 63.811 64.955 -1.144 RESID 561 (S): H 8.336 8.336 8.110 0.226 RESID 562 (V): N 121.332 121.332 122.595 -1.263 RESID 562 (V): HA 4.035 4.035 4.089 -0.054 RESID 562 (V): C 176.066 176.066 176.433 -0.367 RESID 562 (V): CA 62.446 62.446 62.505 -0.059 RESID 562 (V): CB 32.394 32.394 32.000 0.394 RESID 562 (V): H 7.982 7.982 8.482 -0.499 RESID 563 (M): N 124.022 124.022 120.381 3.641 RESID 563 (M): HA 4.385 4.385 4.324 0.061 RESID 563 (M): C 176.039 176.039 176.254 -0.215 RESID 563 (M): CA 55.350 55.350 56.090 -0.740 RESID 563 (M): CB 32.503 32.503 32.347 0.156 RESID 563 (M): H 8.295 8.295 7.647 0.648 RESID 564 (R): N 122.677 122.677 123.652 -0.975 RESID 564 (R): HA 4.262 4.262 4.236 0.026 RESID 564 (R): C 176.298 176.298 176.490 -0.192 RESID 564 (R): CA 56.087 56.087 56.036 0.051 RESID 564 (R): CB 30.702 30.702 30.767 -0.065 RESID 564 (R): H 8.295 8.295 8.489 -0.194 RESID 565 (E): N 121.945 121.945 121.432 0.513 RESID 565 (E): HA 4.160 4.160 4.137 0.023 RESID 565 (E): C 176.080 176.080 176.111 -0.031 RESID 565 (E): CA 56.906 56.906 57.346 -0.440 RESID 565 (E): CB 29.774 29.774 28.902 0.872 RESID 565 (E): H 8.470 8.470 8.665 -0.195 RESID 566 (N): N 118.761 118.761 124.759 -5.998 RESID 566 (N): HA 4.617 4.617 4.946 -0.329 RESID 566 (N): C 175.315 175.315 175.279 0.036 RESID 566 (N): CA 53.193 53.193 53.151 0.042 RESID 566 (N): CB 38.836 38.836 38.983 -0.147 RESID 566 (N): H 8.341 8.341 8.505 -0.164 RESID 567 (E): N 121.349 121.349 123.015 -1.666 RESID 567 (E): HA 4.152 4.152 4.011 0.141 RESID 567 (E): C 176.243 176.243 176.309 -0.066 RESID 567 (E): CA 56.906 56.906 58.528 -1.622 RESID 567 (E): CB 29.992 29.992 29.758 0.235 RESID 567 (E): H 8.349 8.349 8.598 -0.249 RESID 568 (N): N 118.761 118.761 118.506 0.255 RESID 568 (N): HA 4.712 4.712 4.620 0.092 RESID 568 (N): C 174.551 174.551 174.170 0.381 RESID 568 (N): CA 53.193 53.193 53.352 -0.159 RESID 568 (N): CB 39.327 39.327 37.797 1.530 RESID 568 (N): H 8.397 8.397 8.466 -0.069 N HA C CA CB H RESID 451 (S): -2.734 0.029 -0.809 0.403 0.843 0.509 RESID 452 (G): -3.606 ----- -0.594 -0.155 ----- -0.772 RESID 453 (S): -2.197 0.079 -1.346 -1.812 0.375 0.716 RESID 454 (V): -0.300 0.675 -0.747 -1.446 1.498 -0.429 RESID 455 (S): -4.404 -0.079 0.693 -1.233 0.155 0.302 RESID 456 (I): -6.530 0.157 -0.479 -0.958 1.230 -0.513 RESID 457 (E): 1.848 -0.069 -1.353 -2.285 -0.194 -0.036 RESID 458 (E): -0.482 -0.461 -0.091 1.749 -1.106 -0.476 RESID 459 (I): 2.199 -0.459 -0.738 -0.001 -2.177 -0.186 RESID 460 (D): -0.580 0.110 0.432 -0.150 0.764 -0.640 RESID 461 (L): 7.140 -0.006 0.179 0.280 -0.478 0.590 RESID 462 (E): -1.482 -0.639 0.545 0.617 -1.220 -0.647 RESID 463 (G): -2.837 ----- -0.232 1.203 ----- -0.601 RESID 464 (K): 0.655 0.351 2.113 4.247 0.500 1.589 RESID 465 (F): -3.255 0.639 1.609 1.375 -0.391 -0.148 RESID 466 (V): -1.057 -0.393 -1.676 1.721 1.960 -0.590 RESID 467 (Q): -0.911 0.494 0.385 0.259 4.774 -0.264 RESID 468 (L): -3.555 0.034 -0.306 -0.635 -0.082 -0.023 RESID 469 (K): -0.937 0.020 -0.966 0.260 1.787 0.144 RESID 470 (N): -2.951 -0.152 -0.823 -1.280 -2.173 -0.326 RESID 471 (N): -1.598 -0.241 -0.447 1.089 -0.534 0.129 RESID 472 (S): -0.028 0.409 -1.867 -1.930 1.880 0.324 RESID 473 (D): -4.665 -0.057 -0.251 -2.068 -0.578 -0.489 RESID 474 (K): 3.050 0.079 1.201 -0.297 0.974 0.806 RESID 475 (D): 4.649 -0.518 -1.326 -0.546 -0.229 0.226 RESID 476 (Q): -6.414 0.100 -1.384 -1.839 2.657 -0.483 RESID 477 (S): -0.643 -0.050 0.581 0.260 0.335 0.218 RESID 478 (L): 2.366 -1.740 0.049 -2.134 -0.969 0.019 RESID 479 (G): 1.671 ----- 1.338 2.451 ----- -0.995 RESID 480 (N): -2.729 -0.316 -0.032 2.713 -1.188 -1.212 RESID 481 (W): 4.256 -0.335 -0.403 1.194 -1.717 1.163 RESID 482 (R): -2.790 0.922 0.913 -0.737 1.295 -0.009 RESID 483 (I): -6.196 0.527 0.172 -0.983 2.165 0.236 RESID 484 (K): -3.231 0.445 -0.490 -1.247 0.932 0.852 RESID 485 (R): 0.775 0.672 0.157 -1.895 ----- 0.835 RESID 486 (Q): -1.548 -0.180 0.356 0.303 0.904 0.259 RESID 487 (V): 0.262 0.098 -1.745 -0.526 0.351 -0.010 RESID 488 (L): 2.171 -0.053 -1.192 -1.415 -0.245 -0.072 RESID 489 (E): 0.083 -0.201 -1.214 0.947 -1.468 0.653 RESID 490 (G): 1.683 ----- -0.448 -0.360 ----- 0.406 RESID 491 (E): 0.635 -0.119 0.327 0.023 0.374 -0.007 RESID 492 (E): 3.957 -0.461 0.131 1.110 -1.039 0.175 RESID 493 (I): 5.777 0.103 0.244 0.555 -0.143 0.369 RESID 494 (A): -1.541 0.506 -0.682 0.395 1.733 0.456 RESID 495 (Y): 1.369 -0.752 -0.684 -1.145 0.147 0.071 RESID 496 (K): 4.984 0.576 0.866 -0.035 0.081 0.086 RESID 497 (F): 2.867 -0.600 2.243 1.251 0.283 0.319 RESID 498 (T): 3.344 -0.222 ----- 1.538 -1.439 0.284 RESID 499 (P): ----- -0.450 0.522 1.149 0.918 ----- RESID 500 (K): -2.165 0.160 -0.336 -1.354 -0.053 0.245 RESID 501 (Y): -0.337 -0.576 0.480 2.600 -0.508 -0.298 RESID 502 (I): 2.443 -0.538 -1.272 -0.198 0.086 -0.313 RESID 503 (L): -0.748 -0.003 0.461 -1.944 -1.622 -0.138 RESID 504 (R): 5.188 -0.686 -0.740 1.574 -0.642 0.385 RESID 505 (A): -2.480 -0.549 0.459 0.625 0.956 0.104 RESID 506 (G): 0.607 ----- -0.607 1.566 ----- -1.006 RESID 507 (Q): -3.508 -0.115 -1.320 -0.901 0.210 0.383 RESID 508 (M): 0.763 0.397 0.586 -0.191 0.862 -0.084 RESID 509 (V): -0.535 -0.011 -1.501 -1.449 -1.685 -0.311 RESID 510 (T): -1.381 -0.565 -1.365 0.932 -1.015 -0.719 RESID 511 (V): 0.018 0.009 0.700 0.132 0.505 0.022 RESID 512 (W): 1.980 0.257 1.182 -0.837 -0.180 0.472 RESID 513 (A): 3.398 -0.951 -0.033 1.790 -2.050 0.464 RESID 514 (A): 0.655 -0.218 0.532 -0.370 -0.475 0.057 RESID 515 (G): -0.311 ----- -0.007 1.345 ----- 0.055 RESID 516 (A): -2.056 -0.254 -0.566 0.869 0.973 0.168 RESID 517 (G): -1.484 ----- -1.050 0.623 ----- 0.002 RESID 518 (V): 1.553 -0.538 -0.439 -0.044 0.602 -0.383 RESID 519 (A): -1.229 -0.193 0.063 -0.243 -0.020 -0.117 RESID 520 (H): -1.721 -0.401 1.198 2.575 2.453 -0.491 RESID 521 (S): -2.300 -0.105 ----- -0.075 -0.813 0.034 RESID 522 (P): ----- -0.824 ----- -0.079 -0.553 ----- RESID 523 (P): ----- -0.136 -0.662 0.198 2.098 ----- RESID 524 (S): -0.242 0.288 0.243 -0.316 0.340 0.456 RESID 525 (T): 2.315 -0.150 -1.312 0.194 1.373 -0.346 RESID 526 (L): -1.932 -0.006 -0.094 -2.462 0.342 0.647 RESID 527 (V): 3.978 0.211 0.916 0.135 -0.692 2.780 RESID 528 (W): 1.817 0.317 -1.990 -2.504 -0.666 0.481 RESID 529 (K): -1.280 -0.316 0.285 1.214 -0.264 0.005 RESID 530 (G): -3.557 ----- -1.425 0.277 ----- -0.397 RESID 531 (Q): -1.506 -0.365 ----- -1.389 -0.283 -0.651 RESID 532 (S): 0.395 -0.673 -1.528 1.430 -0.625 -0.141 RESID 533 (S): -6.857 0.001 -1.384 -3.364 1.177 -0.582 RESID 534 (W): 3.107 0.120 0.992 1.878 0.623 2.003 RESID 535 (G): -0.209 ----- -1.841 -0.734 ----- 0.408 RESID 536 (T): -4.643 -0.119 -1.658 -4.127 0.775 0.218 RESID 537 (G): -6.133 ----- -0.575 -0.164 ----- -0.441 RESID 538 (E): -0.662 -0.319 1.023 1.327 -0.495 -0.220 RESID 539 (S): -3.723 -0.590 0.824 -0.021 -1.065 -0.176 RESID 540 (F): 0.367 -0.042 3.121 -0.557 -0.915 -0.487 RESID 542 (T): ----- 0.611 -1.244 -1.828 1.375 ----- RESID 543 (V): -3.530 0.370 -1.108 -1.291 2.974 0.712 RESID 544 (L): -1.086 0.471 -0.998 -1.081 1.814 0.733 RESID 545 (V): 1.083 0.018 -0.280 -0.679 0.354 0.853 RESID 546 (N): -3.713 -0.719 1.189 -0.995 -2.260 -0.104 RESID 547 (A): -0.142 -0.199 -0.462 0.088 -0.238 -1.487 RESID 548 (D): -1.109 0.193 -1.194 -0.603 0.785 -0.553 RESID 549 (G): -0.737 ----- 0.187 0.147 ----- 0.148 RESID 550 (E): 2.565 -0.297 0.315 0.366 -1.019 -0.405 RESID 551 (E): 0.461 -0.030 0.935 -0.120 0.406 -0.131 RESID 552 (V): -3.231 0.478 1.084 -1.591 0.684 0.613 RESID 553 (A): 2.402 0.172 0.422 1.714 -0.007 -0.053 RESID 554 (M): -1.283 0.074 0.005 -0.296 -1.587 0.360 RESID 555 (R): -3.122 0.221 ----- 0.049 0.451 -0.120 RESID 556 (T): ----- 0.056 -1.433 -0.870 1.094 ----- RESID 557 (V): -3.710 0.138 -0.284 -0.205 1.026 -0.422 RESID 558 (K): -0.898 0.284 0.193 0.870 0.768 -0.190 RESID 559 (K): -3.101 0.192 0.329 -0.196 1.157 0.276 RESID 560 (S): -5.862 -0.328 1.126 0.951 0.757 0.257 RESID 561 (S): -0.747 -0.229 -0.339 0.718 -1.144 0.226 RESID 562 (V): -1.263 -0.054 -0.367 -0.059 0.394 -0.499 RESID 563 (M): 3.641 0.061 -0.215 -0.740 0.156 0.648 RESID 564 (R): -0.975 0.026 -0.192 0.051 -0.065 -0.194 RESID 565 (E): 0.513 0.023 -0.031 -0.440 0.872 -0.195 RESID 566 (N): -5.998 -0.329 0.036 0.042 -0.147 -0.164 RESID 567 (E): -1.666 0.141 -0.066 -1.622 0.235 -0.249 RESID 568 (N): 0.255 0.092 0.381 -0.159 1.530 -0.069 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 113 Average Difference: 0.606 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 129 Average Difference: 0.022 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 113 Average Difference: 0.163 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 118 Average Difference: 0.080 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 106 Average Difference: -0.214 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 113 Average Difference: -0.044 +/- 0.584 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 125.530 -0.350 RESID 450 (A): HA 4.706 4.706 4.533 0.173 RESID 450 (A): C 177.226 177.226 177.378 -0.152 RESID 450 (A): CA 52.757 52.757 52.475 0.282 RESID 450 (A): CB 20.411 20.411 18.665 1.746 RESID 450 (A): H 8.484 8.484 8.843 -0.359 RESID 451 (S): N 115.714 115.714 121.481 -5.767 RESID 451 (S): HA 4.513 4.513 4.329 0.184 RESID 451 (S): C 174.742 174.742 174.826 -0.084 RESID 451 (S): CA 58.516 58.516 58.600 -0.084 RESID 451 (S): CB 64.159 64.159 62.193 1.966 RESID 451 (S): H 8.487 8.487 8.355 0.132 RESID 452 (G): N 111.509 111.509 113.436 -1.927 RESID 452 (G): C 174.401 174.401 175.444 -1.043 RESID 452 (G): CA 45.059 45.059 45.666 -0.607 RESID 452 (G): H 8.198 8.198 8.145 0.053 RESID 453 (S): N 116.191 116.191 114.664 1.527 RESID 453 (S): HA 4.364 4.364 4.297 0.067 RESID 453 (S): C 173.432 173.432 174.659 -1.227 RESID 453 (S): CA 59.744 59.744 61.471 -1.727 RESID 453 (S): CB 64.335 64.335 63.979 0.356 RESID 453 (S): H 8.494 8.494 7.934 0.560 RESID 454 (V): N 121.656 121.656 120.763 0.893 RESID 454 (V): HA 5.035 5.035 4.640 0.395 RESID 454 (V): C 174.606 174.606 176.076 -1.470 RESID 454 (V): CA 61.055 61.055 61.102 -0.047 RESID 454 (V): CB 32.503 32.503 30.754 1.749 RESID 454 (V): H 7.830 7.830 7.980 -0.150 RESID 455 (S): N 119.323 119.323 122.230 -2.907 RESID 455 (S): HA 4.672 4.672 4.810 -0.138 RESID 455 (S): C 174.426 174.426 174.649 -0.223 RESID 455 (S): CA 55.268 55.268 56.581 -1.313 RESID 455 (S): CB 65.162 65.162 65.296 -0.134 RESID 455 (S): H 9.065 9.065 8.644 0.421 RESID 456 (I): N 119.468 119.468 122.925 -3.457 RESID 456 (I): HA 4.180 4.180 4.218 -0.038 RESID 456 (I): C 175.506 175.506 176.317 -0.811 RESID 456 (I): CA 61.328 61.328 61.561 -0.233 RESID 456 (I): CB 37.962 37.962 36.751 1.212 RESID 456 (I): H 8.295 8.295 8.676 -0.381 RESID 457 (E): N 129.726 129.726 129.873 -0.147 RESID 457 (E): HA 4.228 4.228 4.202 0.026 RESID 457 (E): C 175.179 175.179 176.397 -1.218 RESID 457 (E): CA 55.432 55.432 58.535 -3.103 RESID 457 (E): CB 30.142 30.142 30.591 -0.449 RESID 457 (E): H 8.393 8.393 8.586 -0.193 RESID 458 (E): N 117.076 117.076 115.541 1.535 RESID 458 (E): HA 4.168 4.168 4.701 -0.533 RESID 458 (E): C 174.701 174.701 174.505 0.196 RESID 458 (E): CA 56.906 56.906 55.487 1.419 RESID 458 (E): CB 31.848 31.848 34.275 -2.427 RESID 458 (E): H 7.489 7.489 8.083 -0.594 RESID 459 (I): N 122.183 122.183 120.683 1.500 RESID 459 (I): HA 3.764 3.764 4.055 -0.291 RESID 459 (I): C 174.169 174.169 174.783 -0.614 RESID 459 (I): CA 59.526 59.526 59.457 0.069 RESID 459 (I): CB 40.309 40.309 40.889 -0.580 RESID 459 (I): H 8.126 8.126 8.379 -0.253 RESID 460 (D): N 123.205 123.205 124.753 -1.548 RESID 460 (D): HA 4.183 4.183 4.324 -0.141 RESID 460 (D): C 178.318 178.318 177.769 0.549 RESID 460 (D): CA 53.930 53.930 53.850 0.080 RESID 460 (D): CB 42.807 42.807 42.159 0.648 RESID 460 (D): H 6.704 6.704 7.517 -0.813 RESID 461 (L): N 128.551 128.551 121.678 6.873 RESID 461 (L): HA 4.064 4.064 4.101 -0.037 RESID 461 (L): C 177.513 177.513 177.698 -0.185 RESID 461 (L): CA 57.124 57.124 57.693 -0.569 RESID 461 (L): CB 41.237 41.237 42.214 -0.977 RESID 461 (L): H 9.012 9.012 8.504 0.508 RESID 462 (E): N 115.101 115.101 116.976 -1.875 RESID 462 (E): HA 4.283 4.283 4.259 0.024 RESID 462 (E): C 177.062 177.062 177.106 -0.044 RESID 462 (E): CA 55.759 55.759 57.337 -1.578 RESID 462 (E): CB 29.569 29.569 30.558 -0.989 RESID 462 (E): H 7.588 7.588 7.818 -0.230 RESID 463 (G): N 106.299 106.299 105.901 0.398 RESID 463 (G): C 174.824 174.824 174.287 0.537 RESID 463 (G): CA 46.806 46.806 44.797 2.009 RESID 463 (G): H 7.372 7.372 8.124 -0.752 RESID 464 (K): N 118.744 118.744 118.187 0.557 RESID 464 (K): HA 4.562 4.562 4.392 0.170 RESID 464 (K): C 177.076 177.076 174.942 2.134 RESID 464 (K): CA 59.963 59.963 57.830 2.133 RESID 464 (K): CB 33.111 33.111 33.691 -0.580 RESID 464 (K): H 9.547 9.547 8.134 1.413 RESID 465 (F): N 109.125 109.125 113.238 -4.113 RESID 465 (F): HA 5.514 5.514 5.707 -0.193 RESID 465 (F): C 174.183 174.183 172.843 1.340 RESID 465 (F): CA 56.632 56.632 56.008 0.624 RESID 465 (F): CB 40.599 40.599 40.883 -0.284 RESID 465 (F): H 6.740 6.740 7.240 -0.500 RESID 466 (V): N 119.579 119.579 119.904 -0.325 RESID 466 (V): HA 3.709 3.709 4.274 -0.565 RESID 466 (V): C 172.668 172.668 174.219 -1.551 RESID 466 (V): CA 62.692 62.692 61.534 1.158 RESID 466 (V): CB 36.215 36.215 35.472 0.743 RESID 466 (V): H 7.628 7.628 9.040 -1.412 RESID 467 (Q): N 126.831 126.831 127.258 -0.427 RESID 467 (Q): HA 5.449 5.449 4.993 0.456 RESID 467 (Q): C 174.797 174.797 175.058 -0.261 RESID 467 (Q): CA 54.121 54.121 54.703 -0.582 RESID 467 (Q): CB 34.623 34.623 29.776 4.847 RESID 467 (Q): H 8.392 8.392 8.494 -0.102 RESID 468 (L): N 123.018 123.018 128.270 -5.252 RESID 468 (L): HA 5.422 5.422 5.314 0.108 RESID 468 (L): C 175.588 175.588 175.700 -0.112 RESID 468 (L): CA 52.702 52.702 53.738 -1.036 RESID 468 (L): CB 45.046 45.046 44.968 0.078 RESID 468 (L): H 9.103 9.103 9.178 -0.075 RESID 469 (K): N 118.983 118.983 119.839 -0.856 RESID 469 (K): HA 4.852 4.852 4.680 0.172 RESID 469 (K): C 173.309 173.309 174.120 -0.811 RESID 469 (K): CA 54.994 54.994 55.237 -0.243 RESID 469 (K): CB 38.246 38.246 36.960 1.286 RESID 469 (K): H 8.496 8.496 8.843 -0.347 RESID 470 (N): N 121.758 121.758 122.318 -0.560 RESID 470 (N): HA 4.788 4.788 5.212 -0.424 RESID 470 (N): C 174.496 174.496 176.067 -1.571 RESID 470 (N): CA 51.119 51.119 52.214 -1.095 RESID 470 (N): CB 37.559 37.559 39.486 -1.927 RESID 470 (N): H 8.283 8.283 8.204 0.079 RESID 471 (N): N 122.422 122.422 124.900 -2.478 RESID 471 (N): HA 4.588 4.588 4.785 -0.197 RESID 471 (N): C 174.810 174.810 175.531 -0.721 RESID 471 (N): CA 53.985 53.985 53.821 0.164 RESID 471 (N): CB 39.600 39.600 39.656 -0.056 RESID 471 (N): H 8.681 8.681 8.808 -0.127 RESID 472 (S): N 116.446 116.446 117.110 -0.664 RESID 472 (S): HA 4.719 4.719 4.589 0.130 RESID 472 (S): C 172.804 172.804 173.460 -0.656 RESID 472 (S): CA 57.288 57.288 58.459 -1.171 RESID 472 (S): CB 66.241 66.241 64.314 1.927 RESID 472 (S): H 8.370 8.370 7.898 0.472 RESID 473 (D): N 117.706 117.706 121.644 -3.938 RESID 473 (D): HA 4.474 4.474 4.418 0.056 RESID 473 (D): C 175.343 175.343 176.049 -0.706 RESID 473 (D): CA 53.521 53.521 56.174 -2.653 RESID 473 (D): CB 40.322 40.322 40.948 -0.626 RESID 473 (D): H 8.254 8.254 8.634 -0.380 RESID 474 (K): N 120.209 120.209 119.716 0.493 RESID 474 (K): HA 4.569 4.569 4.242 0.327 RESID 474 (K): C 175.397 175.397 175.633 -0.236 RESID 474 (K): CA 54.012 54.012 55.596 -1.584 RESID 474 (K): CB 35.383 35.383 32.993 2.390 RESID 474 (K): H 8.305 8.305 7.816 0.489 RESID 475 (D): N 124.993 124.993 120.548 4.445 RESID 475 (D): HA 3.975 3.975 4.371 -0.396 RESID 475 (D): C 174.810 174.810 176.174 -1.364 RESID 475 (D): CA 54.995 54.995 54.608 0.387 RESID 475 (D): CB 40.364 40.364 41.340 -0.976 RESID 475 (D): H 8.722 8.722 8.425 0.297 RESID 476 (Q): N 120.549 120.549 122.945 -2.396 RESID 476 (Q): HA 4.436 4.436 4.544 -0.108 RESID 476 (Q): C 174.019 174.019 174.603 -0.584 RESID 476 (Q): CA 53.138 53.138 53.681 -0.543 RESID 476 (Q): CB 31.466 31.466 30.347 1.119 RESID 476 (Q): H 7.878 7.878 8.266 -0.388 RESID 477 (S): N 121.537 121.537 122.139 -0.602 RESID 477 (S): HA 4.229 4.229 4.252 -0.023 RESID 477 (S): C 174.565 174.565 173.656 0.909 RESID 477 (S): CA 58.706 58.706 59.182 -0.476 RESID 477 (S): CB 62.965 62.965 63.117 -0.152 RESID 477 (S): H 8.748 8.748 8.650 0.098 RESID 478 (L): N 127.751 127.751 123.702 4.049 RESID 478 (L): HA 2.631 2.631 4.245 -1.614 RESID 478 (L): C 176.789 176.789 177.437 -0.648 RESID 478 (L): CA 52.102 52.102 53.571 -1.469 RESID 478 (L): CB 42.343 42.343 42.872 -0.529 RESID 478 (L): H 7.856 7.856 7.886 -0.030 RESID 479 (G): N 107.525 107.525 106.919 0.606 RESID 479 (G): C 176.653 176.653 174.772 1.881 RESID 479 (G): CA 48.062 48.062 45.505 2.558 RESID 479 (G): H 7.728 7.728 8.964 -1.236 RESID 480 (N): N 117.059 117.059 119.144 -2.085 RESID 480 (N): HA 4.255 4.255 4.700 -0.445 RESID 480 (N): C 174.961 174.961 175.171 -0.210 RESID 480 (N): CA 56.360 56.360 54.358 2.002 RESID 480 (N): CB 37.416 37.416 39.162 -1.746 RESID 480 (N): H 7.552 7.552 8.705 -1.153 RESID 481 (W): N 122.166 122.166 119.301 2.865 RESID 481 (W): HA 4.477 4.477 5.185 -0.708 RESID 481 (W): C 175.575 175.575 175.659 -0.084 RESID 481 (W): CA 58.762 58.762 56.982 1.780 RESID 481 (W): CB 28.041 28.041 30.049 -2.008 RESID 481 (W): H 8.914 8.914 7.843 1.071 RESID 482 (R): N 116.480 116.480 119.009 -2.529 RESID 482 (R): HA 5.968 5.968 5.393 0.575 RESID 482 (R): C 175.807 175.807 174.957 0.850 RESID 482 (R): CA 54.121 54.121 54.164 -0.043 RESID 482 (R): CB 35.124 35.124 34.490 0.634 RESID 482 (R): H 9.147 9.147 9.168 -0.021 RESID 483 (I): N 119.579 119.579 123.976 -4.397 RESID 483 (I): HA 4.985 4.985 4.730 0.255 RESID 483 (I): C 175.670 175.670 175.781 -0.111 RESID 483 (I): CA 60.400 60.400 60.605 -0.205 RESID 483 (I): CB 40.227 40.227 38.074 2.153 RESID 483 (I): H 9.000 9.000 8.809 0.191 RESID 484 (K): N 124.737 124.737 128.495 -3.758 RESID 484 (K): HA 5.463 5.463 4.882 0.581 RESID 484 (K): C 175.575 175.575 175.894 -0.319 RESID 484 (K): CA 54.613 54.613 56.589 -1.976 RESID 484 (K): CB 35.041 35.041 33.337 1.704 RESID 484 (K): H 9.678 9.678 8.871 0.807 RESID 485 (R): N 124.090 124.090 124.383 -0.293 RESID 485 (R): HA 5.525 5.525 5.084 0.441 RESID 485 (R): C 174.155 174.155 175.064 -0.909 RESID 485 (R): CA 53.903 53.903 54.853 -0.950 RESID 485 (R): H 9.314 9.314 9.150 0.164 RESID 486 (Q): N 126.576 126.576 124.434 2.142 RESID 486 (Q): HA 4.842 4.842 4.941 -0.099 RESID 486 (Q): C 174.991 174.991 174.882 0.109 RESID 486 (Q): CA 54.831 54.831 54.022 0.809 RESID 486 (Q): CB 31.465 31.465 28.438 3.027 RESID 486 (Q): H 8.831 8.831 8.257 0.574 RESID 487 (V): N 126.712 126.712 125.543 1.169 RESID 487 (V): HA 4.266 4.266 4.233 0.033 RESID 487 (V): C 175.916 175.916 177.873 -1.957 RESID 487 (V): CA 61.820 61.820 62.545 -0.725 RESID 487 (V): CB 32.803 32.803 32.408 0.395 RESID 487 (V): H 8.786 8.786 8.631 0.155 RESID 488 (L): N 127.274 127.274 124.388 2.886 RESID 488 (L): HA 4.085 4.085 4.157 -0.072 RESID 488 (L): C 177.158 177.158 177.729 -0.571 RESID 488 (L): CA 56.906 56.906 57.666 -0.760 RESID 488 (L): CB 41.374 41.374 41.761 -0.387 RESID 488 (L): H 8.316 8.316 8.489 -0.173 RESID 489 (E): N 119.647 119.647 118.151 1.496 RESID 489 (E): HA 4.112 4.112 4.228 -0.116 RESID 489 (E): C 176.230 176.230 177.131 -0.901 RESID 489 (E): CA 57.015 57.015 56.782 0.233 RESID 489 (E): CB 28.149 28.149 29.693 -1.544 RESID 489 (E): H 8.636 8.636 8.041 0.595 RESID 490 (G): N 108.819 108.819 107.948 0.871 RESID 490 (G): C 173.568 173.568 173.703 -0.135 RESID 490 (G): CA 44.773 44.773 44.867 -0.094 RESID 490 (G): H 8.160 8.160 7.777 0.383 RESID 491 (E): N 121.009 121.009 123.192 -2.183 RESID 491 (E): HA 4.323 4.323 4.231 0.092 RESID 491 (E): C 175.725 175.725 175.530 0.195 RESID 491 (E): CA 56.196 56.196 56.644 -0.448 RESID 491 (E): CB 30.865 30.865 29.171 1.694 RESID 491 (E): H 8.320 8.320 8.578 -0.258 RESID 492 (E): N 123.426 123.426 124.566 -1.140 RESID 492 (E): HA 5.054 5.054 5.049 0.005 RESID 492 (E): C 175.930 175.930 176.145 -0.215 RESID 492 (E): CA 55.650 55.650 54.790 0.860 RESID 492 (E): CB 32.312 32.312 30.858 1.454 RESID 492 (E): H 8.594 8.594 8.437 0.157 RESID 493 (I): N 119.732 119.732 118.197 1.535 RESID 493 (I): HA 4.788 4.788 4.847 -0.059 RESID 493 (I): C 174.647 174.647 174.168 0.479 RESID 493 (I): CA 60.181 60.181 59.328 0.853 RESID 493 (I): CB 41.183 41.183 41.890 -0.707 RESID 493 (I): H 8.523 8.523 8.159 0.364 RESID 494 (A): N 122.166 122.166 126.550 -4.384 RESID 494 (A): HA 5.521 5.521 5.069 0.452 RESID 494 (A): C 174.606 174.606 176.223 -1.617 RESID 494 (A): CA 51.528 51.528 50.893 0.635 RESID 494 (A): CB 22.239 22.239 20.522 1.717 RESID 494 (A): H 8.741 8.741 8.690 0.051 RESID 495 (Y): N 126.729 126.729 126.738 -0.009 RESID 495 (Y): HA 3.094 3.094 3.604 -0.510 RESID 495 (Y): C 173.036 173.036 174.432 -1.396 RESID 495 (Y): CA 56.905 56.905 57.129 -0.224 RESID 495 (Y): CB 40.269 40.269 38.835 1.434 RESID 495 (Y): H 8.462 8.462 8.549 -0.087 RESID 496 (K): N 128.108 128.108 127.846 0.262 RESID 496 (K): HA 4.822 4.822 4.518 0.304 RESID 496 (K): C 174.906 174.906 174.986 -0.080 RESID 496 (K): CA 53.739 53.739 54.756 -1.017 RESID 496 (K): CB 34.782 34.782 32.501 2.281 RESID 496 (K): H 7.010 7.010 7.232 -0.222 RESID 497 (F): N 125.299 125.299 123.455 1.844 RESID 497 (F): HA 3.932 3.932 4.121 -0.189 RESID 497 (F): C 177.990 177.990 175.747 2.243 RESID 497 (F): CA 59.007 59.007 58.968 0.039 RESID 497 (F): CB 40.981 40.981 39.833 1.148 RESID 497 (F): H 8.509 8.509 8.288 0.221 RESID 498 (T): N 116.191 116.191 111.836 4.355 RESID 498 (T): HA 4.417 4.417 4.523 -0.106 RESID 498 (T): CA 60.855 60.855 59.788 1.067 RESID 498 (T): CB 68.019 68.019 69.347 -1.327 RESID 498 (T): H 8.688 8.688 8.340 0.348 RESID 499 (P): HA 3.948 3.948 4.617 -0.669 RESID 499 (P): C 177.444 177.444 176.794 0.650 RESID 499 (P): CA 66.077 66.077 64.409 1.669 RESID 499 (P): CB 32.776 32.776 31.895 0.881 RESID 500 (K): N 113.552 113.552 115.534 -1.982 RESID 500 (K): HA 4.385 4.385 4.252 0.133 RESID 500 (K): C 176.325 176.325 175.724 0.601 RESID 500 (K): CA 54.995 54.995 56.110 -1.115 RESID 500 (K): CB 31.793 31.793 32.270 -0.477 RESID 500 (K): H 8.016 8.016 8.120 -0.104 RESID 501 (Y): N 121.860 121.860 122.589 -0.729 RESID 501 (Y): HA 3.730 3.730 4.464 -0.734 RESID 501 (Y): C 174.838 174.838 173.580 1.258 RESID 501 (Y): CA 62.310 62.310 58.367 3.943 RESID 501 (Y): CB 38.781 38.781 39.071 -0.290 RESID 501 (Y): H 7.460 7.460 7.754 -0.294 RESID 502 (I): N 129.487 129.487 127.315 2.172 RESID 502 (I): HA 3.928 3.928 3.988 -0.060 RESID 502 (I): C 172.968 172.968 173.972 -1.004 RESID 502 (I): CA 59.308 59.308 59.639 -0.332 RESID 502 (I): CB 40.910 40.910 39.769 1.141 RESID 502 (I): H 7.168 7.168 8.166 -0.998 RESID 503 (L): N 128.278 128.278 128.841 -0.563 RESID 503 (L): HA 4.493 4.493 4.284 0.209 RESID 503 (L): C 175.834 175.834 175.201 0.633 RESID 503 (L): CA 51.965 51.965 53.315 -1.349 RESID 503 (L): CB 42.548 42.548 42.688 -0.140 RESID 503 (L): H 8.483 8.483 8.220 0.263 RESID 504 (R): N 129.589 129.589 126.029 3.560 RESID 504 (R): HA 3.743 3.743 4.266 -0.523 RESID 504 (R): C 175.233 175.233 175.739 -0.506 RESID 504 (R): CA 56.851 56.851 55.003 1.848 RESID 504 (R): CB 30.292 30.292 31.202 -0.910 RESID 504 (R): H 8.673 8.673 8.563 0.110 RESID 505 (A): N 123.205 123.205 127.920 -4.715 RESID 505 (A): HA 3.522 3.522 4.113 -0.591 RESID 505 (A): C 178.441 178.441 177.419 1.022 RESID 505 (A): CA 53.794 53.794 53.300 0.494 RESID 505 (A): CB 18.910 18.910 18.255 0.655 RESID 505 (A): H 8.564 8.564 8.353 0.211 RESID 506 (G): N 112.241 112.241 111.605 0.636 RESID 506 (G): C 174.278 174.278 174.785 -0.507 RESID 506 (G): CA 46.725 46.725 45.028 1.697 RESID 506 (G): H 7.381 7.381 8.553 -1.172 RESID 507 (Q): N 117.382 117.382 120.033 -2.651 RESID 507 (Q): HA 4.364 4.364 4.561 -0.197 RESID 507 (Q): C 173.937 173.937 174.457 -0.520 RESID 507 (Q): CA 54.558 54.558 54.833 -0.275 RESID 507 (Q): CB 30.073 30.073 30.334 -0.261 RESID 507 (Q): H 7.996 7.996 7.817 0.179 RESID 508 (M): N 116.957 116.957 114.662 2.295 RESID 508 (M): HA 5.388 5.388 4.793 0.595 RESID 508 (M): C 175.807 175.807 173.809 1.998 RESID 508 (M): CA 54.067 54.067 54.990 -0.923 RESID 508 (M): CB 37.198 37.198 36.677 0.521 RESID 508 (M): H 8.092 8.092 8.223 -0.131 RESID 509 (V): N 119.340 119.340 122.075 -2.735 RESID 509 (V): HA 4.956 4.956 4.797 0.159 RESID 509 (V): C 172.217 172.217 174.646 -2.429 RESID 509 (V): CA 59.471 59.471 60.279 -0.808 RESID 509 (V): CB 33.676 33.676 35.134 -1.458 RESID 509 (V): H 8.534 8.534 8.459 0.075 RESID 510 (T): N 124.533 124.533 126.383 -1.850 RESID 510 (T): HA 4.586 4.586 5.018 -0.432 RESID 510 (T): C 172.215 172.215 173.509 -1.294 RESID 510 (T): CA 62.119 62.119 61.403 0.716 RESID 510 (T): CB 69.407 69.407 69.204 0.203 RESID 510 (T): H 8.301 8.301 8.982 -0.681 RESID 511 (V): N 127.002 127.002 127.339 -0.337 RESID 511 (V): HA 4.596 4.596 4.533 0.063 RESID 511 (V): C 176.667 176.667 175.171 1.496 RESID 511 (V): CA 61.382 61.382 61.180 0.202 RESID 511 (V): CB 30.945 30.945 30.666 0.279 RESID 511 (V): H 8.796 8.796 8.662 0.134 RESID 512 (W): N 131.479 131.479 128.845 2.634 RESID 512 (W): HA 5.338 5.338 5.160 0.178 RESID 512 (W): C 176.885 176.885 174.840 2.045 RESID 512 (W): CA 56.442 56.442 56.134 0.308 RESID 512 (W): CB 30.701 30.701 31.999 -1.298 RESID 512 (W): H 9.924 9.924 9.001 0.923 RESID 513 (A): N 123.954 123.954 120.838 3.116 RESID 513 (A): HA 4.308 4.308 4.717 -0.409 RESID 513 (A): C 178.140 178.140 178.533 -0.393 RESID 513 (A): CA 52.211 52.211 50.928 1.283 RESID 513 (A): CB 18.745 18.745 20.072 -1.327 RESID 513 (A): H 9.048 9.048 8.511 0.537 RESID 514 (A): N 125.146 125.146 125.906 -0.760 RESID 514 (A): HA 3.951 3.951 4.068 -0.117 RESID 514 (A): C 179.519 179.519 178.759 0.760 RESID 514 (A): CA 54.804 54.804 54.868 -0.064 RESID 514 (A): CB 18.582 18.582 18.982 -0.400 RESID 514 (A): H 8.341 8.341 8.434 -0.093 RESID 515 (G): N 103.388 103.388 104.972 -1.584 RESID 515 (G): C 174.674 174.674 174.435 0.239 RESID 515 (G): CA 45.878 45.878 45.046 0.832 RESID 515 (G): H 7.996 7.996 7.897 0.099 RESID 516 (A): N 120.140 120.140 123.458 -3.318 RESID 516 (A): HA 4.344 4.344 4.646 -0.302 RESID 516 (A): C 177.690 177.690 178.190 -0.500 RESID 516 (A): CA 53.139 53.139 51.828 1.311 RESID 516 (A): CB 20.547 20.547 19.242 1.305 RESID 516 (A): H 7.474 7.474 7.291 0.183 RESID 517 (G): N 105.720 105.720 107.544 -1.824 RESID 517 (G): C 173.650 173.650 174.624 -0.974 RESID 517 (G): CA 46.014 46.014 45.401 0.613 RESID 517 (G): H 7.779 7.779 7.928 -0.149 RESID 518 (V): N 121.537 121.537 119.494 2.043 RESID 518 (V): HA 3.585 3.585 4.054 -0.469 RESID 518 (V): C 174.851 174.851 175.076 -0.225 RESID 518 (V): CA 61.274 61.274 60.953 0.320 RESID 518 (V): CB 33.376 33.376 33.118 0.258 RESID 518 (V): H 7.499 7.499 7.664 -0.165 RESID 519 (A): N 128.295 128.295 129.579 -1.284 RESID 519 (A): HA 4.192 4.192 4.363 -0.171 RESID 519 (A): C 176.680 176.680 176.595 0.085 RESID 519 (A): CA 51.283 51.283 51.350 -0.067 RESID 519 (A): CB 19.292 19.292 19.120 0.172 RESID 519 (A): H 7.960 7.960 8.064 -0.104 RESID 520 (H): N 122.643 122.643 124.609 -1.966 RESID 520 (H): HA 4.033 4.033 4.327 -0.294 RESID 520 (H): C 175.793 175.793 174.344 1.449 RESID 520 (H): CA 58.653 58.653 56.076 2.577 RESID 520 (H): CB 32.285 32.285 29.662 2.623 RESID 520 (H): H 8.394 8.394 8.894 -0.500 RESID 521 (S): N 121.247 121.247 124.066 -2.819 RESID 521 (S): HA 4.629 4.629 4.669 -0.040 RESID 521 (S): CA 55.843 55.843 55.971 -0.128 RESID 521 (S): CB 62.367 62.367 63.608 -1.241 RESID 521 (S): H 8.569 8.569 8.311 0.258 RESID 522 (P): HA 4.002 4.002 4.627 -0.625 RESID 522 (P): CA 62.244 62.244 62.499 -0.255 RESID 522 (P): CB 30.931 30.931 31.337 -0.406 RESID 523 (P): HA 4.672 4.672 4.856 -0.184 RESID 523 (P): C 177.786 177.786 177.681 0.105 RESID 523 (P): CA 64.003 64.003 63.745 0.258 RESID 523 (P): CB 34.905 34.905 32.625 2.280 RESID 524 (S): N 117.212 117.212 117.465 -0.253 RESID 524 (S): HA 4.678 4.678 4.646 0.032 RESID 524 (S): C 174.851 174.851 174.763 0.088 RESID 524 (S): CA 61.874 61.874 61.175 0.699 RESID 524 (S): CB 64.057 64.057 64.030 0.027 RESID 524 (S): H 8.463 8.463 7.906 0.557 RESID 525 (T): N 121.588 121.588 119.913 1.675 RESID 525 (T): HA 4.859 4.859 4.820 0.039 RESID 525 (T): C 172.094 172.094 173.080 -0.986 RESID 525 (T): CA 62.309 62.309 62.327 -0.018 RESID 525 (T): CB 70.281 70.281 68.620 1.661 RESID 525 (T): H 7.631 7.631 8.043 -0.412 RESID 526 (L): N 127.274 127.274 128.875 -1.601 RESID 526 (L): HA 5.131 5.131 4.762 0.369 RESID 526 (L): C 175.916 175.916 175.651 0.265 RESID 526 (L): CA 52.075 52.075 54.671 -2.596 RESID 526 (L): CB 43.790 43.790 43.501 0.289 RESID 526 (L): H 8.977 8.977 8.116 0.861 RESID 527 (V): N 124.056 124.056 120.845 3.211 RESID 527 (V): HA 4.869 4.869 4.417 0.452 RESID 527 (V): C 176.230 176.230 175.069 1.161 RESID 527 (V): CA 61.519 61.519 60.936 0.583 RESID 527 (V): CB 33.704 33.704 34.438 -0.735 RESID 527 (V): H 10.724 10.724 7.813 2.911 RESID 528 (W): N 132.586 132.586 130.473 2.113 RESID 528 (W): HA 4.965 4.965 4.583 0.382 RESID 528 (W): C 173.391 173.391 174.678 -1.287 RESID 528 (W): CA 53.303 53.303 54.727 -1.424 RESID 528 (W): CB 28.245 28.245 28.360 -0.115 RESID 528 (W): H 9.400 9.400 8.337 1.063 RESID 529 (K): N 126.644 126.644 129.214 -2.570 RESID 529 (K): HA 3.839 3.839 4.065 -0.226 RESID 529 (K): C 177.581 177.581 176.918 0.663 RESID 529 (K): CA 58.543 58.543 57.363 1.180 RESID 529 (K): CB 32.176 32.176 31.735 0.441 RESID 529 (K): H 8.153 8.153 8.068 0.085 RESID 530 (G): N 110.385 110.385 114.019 -3.634 RESID 530 (G): C 172.367 172.367 173.627 -1.260 RESID 530 (G): CA 45.278 45.278 44.819 0.459 RESID 530 (G): H 8.363 8.363 8.501 -0.138 RESID 531 (Q): N 121.162 121.162 122.371 -1.209 RESID 531 (Q): HA 3.972 3.972 4.152 -0.180 RESID 531 (Q): CA 52.620 52.620 54.011 -1.391 RESID 531 (Q): CB 27.595 27.595 27.560 0.035 RESID 531 (Q): H 6.815 6.815 7.531 -0.716 RESID 532 (S): N 122.728 122.728 122.329 0.399 RESID 532 (S): HA 3.866 3.866 4.219 -0.353 RESID 532 (S): C 174.537 174.537 175.793 -1.256 RESID 532 (S): CA 61.983 61.983 62.008 -0.025 RESID 532 (S): CB 62.802 62.802 62.878 -0.076 RESID 532 (S): H 8.662 8.662 8.257 0.405 RESID 533 (S): N 110.811 110.811 116.267 -5.456 RESID 533 (S): HA 4.240 4.240 4.284 -0.044 RESID 533 (S): C 174.087 174.087 174.866 -0.779 RESID 533 (S): CA 56.633 56.633 58.271 -1.638 RESID 533 (S): CB 64.658 64.658 63.252 1.406 RESID 533 (S): H 7.134 7.134 8.164 -1.030 RESID 534 (W): N 126.133 126.133 121.849 4.284 RESID 534 (W): HA 4.098 4.098 4.142 -0.044 RESID 534 (W): C 176.066 176.066 175.705 0.361 RESID 534 (W): CA 60.127 60.127 56.800 3.327 RESID 534 (W): CB 28.764 28.764 28.338 0.426 RESID 534 (W): H 9.764 9.764 8.192 1.572 RESID 535 (G): N 105.907 105.907 105.208 0.699 RESID 535 (G): C 172.217 172.217 173.170 -0.953 RESID 535 (G): CA 44.240 44.240 44.873 -0.632 RESID 535 (G): H 8.095 8.095 7.532 0.563 RESID 536 (T): N 111.253 111.253 112.280 -1.027 RESID 536 (T): HA 3.859 3.859 4.641 -0.782 RESID 536 (T): C 172.872 172.872 174.041 -1.169 RESID 536 (T): CA 59.635 59.635 61.191 -1.556 RESID 536 (T): CB 70.526 70.526 69.448 1.078 RESID 536 (T): H 7.913 7.913 7.692 0.221 RESID 537 (G): N 107.712 107.712 113.827 -6.115 RESID 537 (G): C 172.709 172.709 172.890 -0.181 RESID 537 (G): CA 45.166 45.166 44.741 0.425 RESID 537 (G): H 7.533 7.533 7.963 -0.430 RESID 538 (E): N 118.864 118.864 118.225 0.639 RESID 538 (E): HA 4.136 4.136 4.219 -0.083 RESID 538 (E): C 176.353 176.353 175.474 0.879 RESID 538 (E): CA 58.352 58.352 58.097 0.255 RESID 538 (E): CB 30.156 30.156 30.146 0.010 RESID 538 (E): H 8.558 8.558 8.763 -0.205 RESID 539 (S): N 110.419 110.419 111.848 -1.429 RESID 539 (S): HA 4.963 4.963 4.881 0.082 RESID 539 (S): C 173.787 173.787 172.549 1.238 RESID 539 (S): CA 57.125 57.125 57.073 0.052 RESID 539 (S): CB 64.439 64.439 64.564 -0.125 RESID 539 (S): H 7.620 7.620 7.600 0.020 RESID 540 (F): N 118.778 118.778 119.262 -0.484 RESID 540 (F): HA 5.081 5.081 5.316 -0.235 RESID 540 (F): C 176.052 176.052 173.218 2.834 RESID 540 (F): CA 56.789 56.789 55.819 0.970 RESID 540 (F): CB 40.760 40.760 42.438 -1.678 RESID 540 (F): H 8.318 8.318 8.333 -0.015 RESID 542 (T): HA 5.468 5.468 5.240 0.228 RESID 542 (T): C 172.381 172.381 173.571 -1.190 RESID 542 (T): CA 61.818 61.818 62.440 -0.622 RESID 542 (T): CB 70.990 70.990 69.709 1.281 RESID 543 (V): N 124.771 124.771 128.223 -3.452 RESID 543 (V): HA 4.864 4.864 4.638 0.226 RESID 543 (V): C 173.132 173.132 174.009 -0.877 RESID 543 (V): CA 60.099 60.099 60.932 -0.833 RESID 543 (V): CB 36.433 36.433 34.442 1.991 RESID 543 (V): H 9.380 9.380 9.120 0.260 RESID 544 (L): N 128.789 128.789 130.991 -2.202 RESID 544 (L): HA 5.320 5.320 5.252 0.068 RESID 544 (L): C 174.237 174.237 175.044 -0.807 RESID 544 (L): CA 53.193 53.193 53.836 -0.643 RESID 544 (L): CB 45.879 45.879 43.045 2.834 RESID 544 (L): H 8.948 8.948 8.335 0.613 RESID 545 (V): N 127.002 127.002 127.045 -0.043 RESID 545 (V): HA 4.854 4.854 4.426 0.428 RESID 545 (V): C 175.206 175.206 175.067 0.139 RESID 545 (V): CA 59.334 59.334 60.164 -0.830 RESID 545 (V): CB 34.495 34.495 33.534 0.961 RESID 545 (V): H 9.564 9.564 8.586 0.978 RESID 546 (N): N 121.179 121.179 122.622 -1.443 RESID 546 (N): HA 2.897 2.897 3.844 -0.947 RESID 546 (N): C 176.885 176.885 174.768 2.117 RESID 546 (N): CA 50.409 50.409 51.178 -0.769 RESID 546 (N): CB 36.639 36.639 39.950 -3.311 RESID 546 (N): H 8.016 8.016 7.740 0.276 RESID 547 (A): N 119.834 119.834 121.123 -1.289 RESID 547 (A): HA 3.866 3.866 3.987 -0.121 RESID 547 (A): C 177.772 177.772 178.176 -0.404 RESID 547 (A): CA 54.504 54.504 54.391 0.114 RESID 547 (A): CB 18.200 18.200 18.641 -0.441 RESID 547 (A): H 6.444 6.444 8.145 -1.701 RESID 548 (D): N 115.646 115.646 117.739 -2.093 RESID 548 (D): HA 4.644 4.644 4.388 0.256 RESID 548 (D): C 176.052 176.052 177.582 -1.530 RESID 548 (D): CA 54.067 54.067 55.221 -1.154 RESID 548 (D): CB 41.674 41.674 41.307 0.367 RESID 548 (D): H 7.181 7.181 8.122 -0.941 RESID 549 (G): N 107.167 107.167 107.402 -0.235 RESID 549 (G): C 173.841 173.841 173.825 0.016 RESID 549 (G): CA 45.455 45.455 44.684 0.771 RESID 549 (G): H 7.738 7.738 7.615 0.123 RESID 550 (E): N 121.196 121.196 121.324 -0.128 RESID 550 (E): HA 4.112 4.112 4.237 -0.125 RESID 550 (E): C 175.588 175.588 175.968 -0.380 RESID 550 (E): CA 54.831 54.831 56.054 -1.223 RESID 550 (E): CB 29.937 29.937 30.256 -0.319 RESID 550 (E): H 7.587 7.587 7.758 -0.171 RESID 551 (E): N 123.886 123.886 122.479 1.407 RESID 551 (E): HA 4.276 4.276 4.197 0.079 RESID 551 (E): C 176.817 176.817 176.690 0.127 RESID 551 (E): CA 56.796 56.796 56.485 0.311 RESID 551 (E): CB 28.955 28.955 28.851 0.104 RESID 551 (E): H 8.697 8.697 8.592 0.105 RESID 552 (V): N 120.055 120.055 119.033 1.022 RESID 552 (V): HA 4.364 4.364 4.077 0.287 RESID 552 (V): C 175.998 175.998 174.980 1.018 RESID 552 (V): CA 61.655 61.655 62.507 -0.852 RESID 552 (V): CB 33.049 33.049 32.274 0.775 RESID 552 (V): H 8.845 8.845 7.804 1.041 RESID 553 (A): N 122.098 122.098 120.075 2.023 RESID 553 (A): HA 4.890 4.890 4.651 0.239 RESID 553 (A): C 175.261 175.261 174.759 0.502 RESID 553 (A): CA 52.757 52.757 51.461 1.296 RESID 553 (A): CB 22.267 22.267 21.746 0.521 RESID 553 (A): H 7.788 7.788 7.567 0.221 RESID 554 (M): N 118.217 118.217 121.727 -3.510 RESID 554 (M): HA 5.286 5.286 5.179 0.107 RESID 554 (M): C 174.428 174.428 174.351 0.077 RESID 554 (M): CA 55.104 55.104 55.310 -0.207 RESID 554 (M): CB 35.342 35.342 36.464 -1.122 RESID 554 (M): H 8.693 8.693 8.390 0.303 RESID 555 (R): N 122.132 122.132 127.078 -4.946 RESID 555 (R): HA 4.900 4.900 4.688 0.212 RESID 555 (R): CA 56.388 56.388 55.989 0.399 RESID 555 (R): CB 34.378 34.378 34.174 0.204 RESID 555 (R): H 8.919 8.919 9.047 -0.128 RESID 556 (T): HA 4.685 4.685 4.692 -0.007 RESID 556 (T): C 172.436 172.436 173.723 -1.287 RESID 556 (T): CA 61.382 61.382 61.884 -0.502 RESID 556 (T): CB 70.444 70.444 69.437 1.007 RESID 557 (V): N 124.976 124.976 128.879 -3.903 RESID 557 (V): HA 4.146 4.146 4.053 0.093 RESID 557 (V): C 173.937 173.937 174.214 -0.277 RESID 557 (V): CA 61.109 61.109 60.971 0.138 RESID 557 (V): CB 33.759 33.759 32.842 0.917 RESID 557 (V): H 8.127 8.127 8.629 -0.502 RESID 558 (K): N 125.384 125.384 127.336 -1.952 RESID 558 (K): HA 4.706 4.706 4.505 0.201 RESID 558 (K): C 175.534 175.534 175.772 -0.238 RESID 558 (K): CA 54.886 54.886 53.977 0.909 RESID 558 (K): CB 34.673 34.673 32.920 1.753 RESID 558 (K): H 8.289 8.289 8.591 -0.302 RESID 559 (K): N 124.005 124.005 127.775 -3.770 RESID 559 (K): HA 4.310 4.310 4.014 0.296 RESID 559 (K): C 176.571 176.571 175.861 0.710 RESID 559 (K): CA 56.742 56.742 57.480 -0.738 RESID 559 (K): CB 33.362 33.362 31.792 1.570 RESID 559 (K): H 8.461 8.461 8.206 0.255 RESID 560 (S): N 117.195 117.195 121.855 -4.660 RESID 560 (S): HA 4.384 4.384 4.360 0.024 RESID 560 (S): C 174.565 174.565 174.142 0.423 RESID 560 (S): CA 58.434 58.434 59.807 -1.373 RESID 560 (S): CB 63.812 63.812 63.858 -0.046 RESID 560 (S): H 8.465 8.465 8.369 0.096 RESID 561 (S): N 118.149 118.149 114.183 3.966 RESID 561 (S): HA 4.412 4.412 4.611 -0.199 RESID 561 (S): C 174.456 174.456 173.682 0.774 RESID 561 (S): CA 58.489 58.489 57.767 0.722 RESID 561 (S): CB 63.811 63.811 64.948 -1.137 RESID 561 (S): H 8.336 8.336 7.947 0.389 RESID 562 (V): N 121.332 121.332 116.848 4.484 RESID 562 (V): HA 4.035 4.035 4.458 -0.423 RESID 562 (V): C 176.066 176.066 175.880 0.186 RESID 562 (V): CA 62.446 62.446 61.889 0.557 RESID 562 (V): CB 32.394 32.394 31.442 0.952 RESID 562 (V): H 7.982 7.982 8.506 -0.524 RESID 563 (M): N 124.022 124.022 119.099 4.923 RESID 563 (M): HA 4.385 4.385 4.287 0.098 RESID 563 (M): C 176.039 176.039 176.746 -0.707 RESID 563 (M): CA 55.350 55.350 57.158 -1.808 RESID 563 (M): CB 32.503 32.503 32.487 0.016 RESID 563 (M): H 8.295 8.295 7.767 0.528 RESID 564 (R): N 122.677 122.677 119.374 3.303 RESID 564 (R): HA 4.262 4.262 4.456 -0.194 RESID 564 (R): C 176.298 176.298 175.032 1.266 RESID 564 (R): CA 56.087 56.087 55.578 0.509 RESID 564 (R): CB 30.702 30.702 32.148 -1.446 RESID 564 (R): H 8.295 8.295 7.778 0.517 RESID 565 (E): N 121.945 121.945 120.665 1.280 RESID 565 (E): HA 4.160 4.160 4.156 0.004 RESID 565 (E): C 176.080 176.080 174.985 1.095 RESID 565 (E): CA 56.906 56.906 56.199 0.707 RESID 565 (E): CB 29.774 29.774 29.462 0.312 RESID 565 (E): H 8.470 8.470 8.666 -0.196 RESID 566 (N): N 118.761 118.761 120.615 -1.854 RESID 566 (N): HA 4.617 4.617 4.575 0.042 RESID 566 (N): C 175.315 175.315 175.807 -0.492 RESID 566 (N): CA 53.193 53.193 53.747 -0.554 RESID 566 (N): CB 38.836 38.836 38.150 0.686 RESID 566 (N): H 8.341 8.341 8.468 -0.127 RESID 567 (E): N 121.349 121.349 125.596 -4.247 RESID 567 (E): HA 4.152 4.152 4.432 -0.280 RESID 567 (E): C 176.243 176.243 177.271 -1.028 RESID 567 (E): CA 56.906 56.906 56.700 0.206 RESID 567 (E): CB 29.992 29.992 29.663 0.330 RESID 567 (E): H 8.349 8.349 8.664 -0.315 RESID 568 (N): N 118.761 118.761 118.835 -0.074 RESID 568 (N): HA 4.712 4.712 4.718 -0.006 RESID 568 (N): C 174.551 174.551 176.781 -2.230 RESID 568 (N): CA 53.193 53.193 53.512 -0.319 RESID 568 (N): CB 39.327 39.327 38.881 0.446 RESID 568 (N): H 8.397 8.397 8.408 -0.011 N HA C CA CB H RESID 451 (S): -5.767 0.184 -0.084 -0.084 1.966 0.132 RESID 452 (G): -1.927 ----- -1.043 -0.607 ----- 0.053 RESID 453 (S): 1.527 0.067 -1.227 -1.727 0.356 0.560 RESID 454 (V): 0.893 0.395 -1.470 -0.047 1.749 -0.150 RESID 455 (S): -2.907 -0.138 -0.223 -1.313 -0.134 0.421 RESID 456 (I): -3.457 -0.038 -0.811 -0.233 1.212 -0.381 RESID 457 (E): -0.147 0.026 -1.218 -3.103 -0.449 -0.193 RESID 458 (E): 1.535 -0.533 0.196 1.419 -2.427 -0.594 RESID 459 (I): 1.500 -0.291 -0.614 0.069 -0.580 -0.253 RESID 460 (D): -1.548 -0.141 0.549 0.080 0.648 -0.813 RESID 461 (L): 6.873 -0.037 -0.185 -0.569 -0.977 0.508 RESID 462 (E): -1.875 0.024 -0.044 -1.578 -0.989 -0.230 RESID 463 (G): 0.398 ----- 0.537 2.009 ----- -0.752 RESID 464 (K): 0.557 0.170 2.134 2.133 -0.580 1.413 RESID 465 (F): -4.113 -0.193 1.340 0.624 -0.284 -0.500 RESID 466 (V): -0.325 -0.565 -1.551 1.158 0.743 -1.412 RESID 467 (Q): -0.427 0.456 -0.261 -0.582 4.847 -0.102 RESID 468 (L): -5.252 0.108 -0.112 -1.036 0.078 -0.075 RESID 469 (K): -0.856 0.172 -0.811 -0.243 1.286 -0.347 RESID 470 (N): -0.560 -0.424 -1.571 -1.095 -1.927 0.079 RESID 471 (N): -2.478 -0.197 -0.721 0.164 -0.056 -0.127 RESID 472 (S): -0.664 0.130 -0.656 -1.171 1.927 0.472 RESID 473 (D): -3.938 0.056 -0.706 -2.653 -0.626 -0.380 RESID 474 (K): 0.493 0.327 -0.236 -1.584 2.390 0.489 RESID 475 (D): 4.445 -0.396 -1.364 0.387 -0.976 0.297 RESID 476 (Q): -2.396 -0.108 -0.584 -0.543 1.119 -0.388 RESID 477 (S): -0.602 -0.023 0.909 -0.476 -0.152 0.098 RESID 478 (L): 4.049 -1.614 -0.648 -1.469 -0.529 -0.030 RESID 479 (G): 0.606 ----- 1.881 2.558 ----- -1.236 RESID 480 (N): -2.085 -0.445 -0.210 2.002 -1.746 -1.153 RESID 481 (W): 2.865 -0.708 -0.084 1.780 -2.008 1.071 RESID 482 (R): -2.529 0.575 0.850 -0.043 0.634 -0.021 RESID 483 (I): -4.397 0.255 -0.111 -0.205 2.153 0.191 RESID 484 (K): -3.758 0.581 -0.319 -1.976 1.704 0.807 RESID 485 (R): -0.293 0.441 -0.909 -0.950 ----- 0.164 RESID 486 (Q): 2.142 -0.099 0.109 0.809 3.027 0.574 RESID 487 (V): 1.169 0.033 -1.957 -0.725 0.395 0.155 RESID 488 (L): 2.886 -0.072 -0.571 -0.760 -0.387 -0.173 RESID 489 (E): 1.496 -0.116 -0.901 0.233 -1.544 0.595 RESID 490 (G): 0.871 ----- -0.135 -0.094 ----- 0.383 RESID 491 (E): -2.183 0.092 0.195 -0.448 1.694 -0.258 RESID 492 (E): -1.140 0.005 -0.215 0.860 1.454 0.157 RESID 493 (I): 1.535 -0.059 0.479 0.853 -0.707 0.364 RESID 494 (A): -4.384 0.452 -1.617 0.635 1.717 0.051 RESID 495 (Y): -0.009 -0.510 -1.396 -0.224 1.434 -0.087 RESID 496 (K): 0.262 0.304 -0.080 -1.017 2.281 -0.222 RESID 497 (F): 1.844 -0.189 2.243 0.039 1.148 0.221 RESID 498 (T): 4.355 -0.106 ----- 1.067 -1.327 0.348 RESID 499 (P): ----- -0.669 0.650 1.669 0.881 ----- RESID 500 (K): -1.982 0.133 0.601 -1.115 -0.477 -0.104 RESID 501 (Y): -0.729 -0.734 1.258 3.943 -0.290 -0.294 RESID 502 (I): 2.172 -0.060 -1.004 -0.332 1.141 -0.998 RESID 503 (L): -0.563 0.209 0.633 -1.349 -0.140 0.263 RESID 504 (R): 3.560 -0.523 -0.506 1.848 -0.910 0.110 RESID 505 (A): -4.715 -0.591 1.022 0.494 0.655 0.211 RESID 506 (G): 0.636 ----- -0.507 1.697 ----- -1.172 RESID 507 (Q): -2.651 -0.197 -0.520 -0.275 -0.261 0.179 RESID 508 (M): 2.295 0.595 1.998 -0.923 0.521 -0.131 RESID 509 (V): -2.735 0.159 -2.429 -0.808 -1.458 0.075 RESID 510 (T): -1.850 -0.432 -1.294 0.716 0.203 -0.681 RESID 511 (V): -0.337 0.063 1.496 0.202 0.279 0.134 RESID 512 (W): 2.634 0.178 2.045 0.308 -1.298 0.923 RESID 513 (A): 3.116 -0.409 -0.393 1.283 -1.327 0.537 RESID 514 (A): -0.760 -0.117 0.760 -0.064 -0.400 -0.093 RESID 515 (G): -1.584 ----- 0.239 0.832 ----- 0.099 RESID 516 (A): -3.318 -0.302 -0.500 1.311 1.305 0.183 RESID 517 (G): -1.824 ----- -0.974 0.613 ----- -0.149 RESID 518 (V): 2.043 -0.469 -0.225 0.320 0.258 -0.165 RESID 519 (A): -1.284 -0.171 0.085 -0.067 0.172 -0.104 RESID 520 (H): -1.966 -0.294 1.449 2.577 2.623 -0.500 RESID 521 (S): -2.819 -0.040 ----- -0.128 -1.241 0.258 RESID 522 (P): ----- -0.625 ----- -0.255 -0.406 ----- RESID 523 (P): ----- -0.184 0.105 0.258 2.280 ----- RESID 524 (S): -0.253 0.032 0.088 0.699 0.027 0.557 RESID 525 (T): 1.675 0.039 -0.986 -0.018 1.661 -0.412 RESID 526 (L): -1.601 0.369 0.265 -2.596 0.289 0.861 RESID 527 (V): 3.211 0.452 1.161 0.583 -0.735 2.911 RESID 528 (W): 2.113 0.382 -1.287 -1.424 -0.115 1.063 RESID 529 (K): -2.570 -0.226 0.663 1.180 0.441 0.085 RESID 530 (G): -3.634 ----- -1.260 0.459 ----- -0.138 RESID 531 (Q): -1.209 -0.180 ----- -1.391 0.035 -0.716 RESID 532 (S): 0.399 -0.353 -1.256 -0.025 -0.076 0.405 RESID 533 (S): -5.456 -0.044 -0.779 -1.638 1.406 -1.030 RESID 534 (W): 4.284 -0.044 0.361 3.327 0.426 1.572 RESID 535 (G): 0.699 ----- -0.953 -0.632 ----- 0.563 RESID 536 (T): -1.027 -0.782 -1.169 -1.556 1.078 0.221 RESID 537 (G): -6.115 ----- -0.181 0.425 ----- -0.430 RESID 538 (E): 0.639 -0.083 0.879 0.255 0.010 -0.205 RESID 539 (S): -1.429 0.082 1.238 0.052 -0.125 0.020 RESID 540 (F): -0.484 -0.235 2.834 0.970 -1.678 -0.015 RESID 542 (T): ----- 0.228 -1.190 -0.622 1.281 ----- RESID 543 (V): -3.452 0.226 -0.877 -0.833 1.991 0.260 RESID 544 (L): -2.202 0.068 -0.807 -0.643 2.834 0.613 RESID 545 (V): -0.043 0.428 0.139 -0.830 0.961 0.978 RESID 546 (N): -1.443 -0.947 2.117 -0.769 -3.311 0.276 RESID 547 (A): -1.289 -0.121 -0.404 0.114 -0.441 -1.701 RESID 548 (D): -2.093 0.256 -1.530 -1.154 0.367 -0.941 RESID 549 (G): -0.235 ----- 0.016 0.771 ----- 0.123 RESID 550 (E): -0.128 -0.125 -0.380 -1.223 -0.319 -0.171 RESID 551 (E): 1.407 0.079 0.127 0.311 0.104 0.105 RESID 552 (V): 1.022 0.287 1.018 -0.852 0.775 1.041 RESID 553 (A): 2.023 0.239 0.502 1.296 0.521 0.221 RESID 554 (M): -3.510 0.107 0.077 -0.207 -1.122 0.303 RESID 555 (R): -4.946 0.212 ----- 0.399 0.204 -0.128 RESID 556 (T): ----- -0.007 -1.287 -0.502 1.007 ----- RESID 557 (V): -3.903 0.093 -0.277 0.138 0.917 -0.502 RESID 558 (K): -1.952 0.201 -0.238 0.909 1.753 -0.302 RESID 559 (K): -3.770 0.296 0.710 -0.738 1.570 0.255 RESID 560 (S): -4.660 0.024 0.423 -1.373 -0.046 0.096 RESID 561 (S): 3.966 -0.199 0.774 0.722 -1.137 0.389 RESID 562 (V): 4.484 -0.423 0.186 0.557 0.952 -0.524 RESID 563 (M): 4.923 0.098 -0.707 -1.808 0.016 0.528 RESID 564 (R): 3.303 -0.194 1.266 0.509 -1.446 0.517 RESID 565 (E): 1.280 0.004 1.095 0.707 0.312 -0.196 RESID 566 (N): -1.854 0.042 -0.492 -0.554 0.686 -0.127 RESID 567 (E): -4.247 -0.280 -1.028 0.206 0.330 -0.315 RESID 568 (N): -0.074 -0.006 -2.230 -0.319 0.446 -0.011 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 113 Average Difference: 0.521 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 129 Average Difference: 0.017 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 113 Average Difference: 0.113 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 118 Average Difference: 0.015 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 106 Average Difference: -0.314 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 113 Average Difference: -0.036 +/- 0.615 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 127.616 -2.436 RESID 450 (A): HA 4.706 4.706 4.789 -0.083 RESID 450 (A): C 177.226 177.226 176.499 0.727 RESID 450 (A): CA 52.757 52.757 51.934 0.823 RESID 450 (A): CB 20.411 20.411 20.235 0.176 RESID 450 (A): H 8.484 8.484 8.600 -0.116 RESID 451 (S): N 115.714 115.714 116.968 -1.254 RESID 451 (S): HA 4.513 4.513 4.426 0.087 RESID 451 (S): C 174.742 174.742 175.605 -0.863 RESID 451 (S): CA 58.516 58.516 58.015 0.501 RESID 451 (S): CB 64.159 64.159 62.059 2.100 RESID 451 (S): H 8.487 8.487 8.411 0.076 RESID 452 (G): N 111.509 111.509 116.294 -4.785 RESID 452 (G): C 174.401 174.401 175.215 -0.814 RESID 452 (G): CA 45.059 45.059 45.340 -0.281 RESID 452 (G): H 8.198 8.198 8.448 -0.250 RESID 453 (S): N 116.191 116.191 114.572 1.619 RESID 453 (S): HA 4.364 4.364 4.378 -0.014 RESID 453 (S): C 173.432 173.432 174.186 -0.754 RESID 453 (S): CA 59.744 59.744 61.249 -1.505 RESID 453 (S): CB 64.335 64.335 64.358 -0.023 RESID 453 (S): H 8.494 8.494 8.265 0.229 RESID 454 (V): N 121.656 121.656 117.746 3.910 RESID 454 (V): HA 5.035 5.035 4.739 0.296 RESID 454 (V): C 174.606 174.606 174.507 0.099 RESID 454 (V): CA 61.055 61.055 60.786 0.269 RESID 454 (V): CB 32.503 32.503 35.671 -3.168 RESID 454 (V): H 7.830 7.830 7.896 -0.066 RESID 455 (S): N 119.323 119.323 118.428 0.895 RESID 455 (S): HA 4.672 4.672 4.906 -0.234 RESID 455 (S): C 174.426 174.426 173.187 1.239 RESID 455 (S): CA 55.268 55.268 55.371 -0.103 RESID 455 (S): CB 65.162 65.162 65.985 -0.823 RESID 455 (S): H 9.065 9.065 8.779 0.286 RESID 456 (I): N 119.468 119.468 125.278 -5.810 RESID 456 (I): HA 4.180 4.180 4.124 0.056 RESID 456 (I): C 175.506 175.506 176.168 -0.662 RESID 456 (I): CA 61.328 61.328 62.126 -0.798 RESID 456 (I): CB 37.962 37.962 37.515 0.447 RESID 456 (I): H 8.295 8.295 8.766 -0.471 RESID 457 (E): N 129.726 129.726 127.803 1.923 RESID 457 (E): HA 4.228 4.228 4.270 -0.042 RESID 457 (E): C 175.179 175.179 176.574 -1.395 RESID 457 (E): CA 55.432 55.432 58.763 -3.331 RESID 457 (E): CB 30.142 30.142 30.760 -0.618 RESID 457 (E): H 8.393 8.393 8.416 -0.023 RESID 458 (E): N 117.076 117.076 116.890 0.186 RESID 458 (E): HA 4.168 4.168 4.613 -0.445 RESID 458 (E): C 174.701 174.701 174.648 0.053 RESID 458 (E): CA 56.906 56.906 55.224 1.682 RESID 458 (E): CB 31.848 31.848 32.683 -0.835 RESID 458 (E): H 7.489 7.489 7.861 -0.372 RESID 459 (I): N 122.183 122.183 120.783 1.400 RESID 459 (I): HA 3.764 3.764 4.016 -0.252 RESID 459 (I): C 174.169 174.169 174.412 -0.243 RESID 459 (I): CA 59.526 59.526 59.272 0.254 RESID 459 (I): CB 40.309 40.309 41.908 -1.599 RESID 459 (I): H 8.126 8.126 8.283 -0.157 RESID 460 (D): N 123.205 123.205 124.506 -1.301 RESID 460 (D): HA 4.183 4.183 4.145 0.038 RESID 460 (D): C 178.318 178.318 177.588 0.730 RESID 460 (D): CA 53.930 53.930 53.979 -0.049 RESID 460 (D): CB 42.807 42.807 42.263 0.544 RESID 460 (D): H 6.704 6.704 7.041 -0.337 RESID 461 (L): N 128.551 128.551 121.761 6.790 RESID 461 (L): HA 4.064 4.064 4.079 -0.015 RESID 461 (L): C 177.513 177.513 177.418 0.095 RESID 461 (L): CA 57.124 57.124 57.097 0.027 RESID 461 (L): CB 41.237 41.237 41.802 -0.565 RESID 461 (L): H 9.012 9.012 8.210 0.802 RESID 462 (E): N 115.101 115.101 117.412 -2.311 RESID 462 (E): HA 4.283 4.283 4.223 0.060 RESID 462 (E): C 177.062 177.062 177.093 -0.031 RESID 462 (E): CA 55.759 55.759 57.279 -1.520 RESID 462 (E): CB 29.569 29.569 30.518 -0.949 RESID 462 (E): H 7.588 7.588 7.908 -0.320 RESID 463 (G): N 106.299 106.299 105.674 0.625 RESID 463 (G): C 174.824 174.824 174.843 -0.019 RESID 463 (G): CA 46.806 46.806 44.921 1.885 RESID 463 (G): H 7.372 7.372 7.853 -0.481 RESID 464 (K): N 118.744 118.744 118.670 0.074 RESID 464 (K): HA 4.562 4.562 4.470 0.092 RESID 464 (K): C 177.076 177.076 174.964 2.112 RESID 464 (K): CA 59.963 59.963 56.900 3.063 RESID 464 (K): CB 33.111 33.111 33.885 -0.774 RESID 464 (K): H 9.547 9.547 8.217 1.330 RESID 465 (F): N 109.125 109.125 112.775 -3.650 RESID 465 (F): HA 5.514 5.514 4.864 0.650 RESID 465 (F): C 174.183 174.183 172.662 1.521 RESID 465 (F): CA 56.632 56.632 55.112 1.520 RESID 465 (F): CB 40.599 40.599 40.965 -0.366 RESID 465 (F): H 6.740 6.740 6.988 -0.248 RESID 466 (V): N 119.579 119.579 118.285 1.294 RESID 466 (V): HA 3.709 3.709 4.112 -0.403 RESID 466 (V): C 172.668 172.668 174.106 -1.438 RESID 466 (V): CA 62.692 62.692 60.812 1.880 RESID 466 (V): CB 36.215 36.215 35.466 0.749 RESID 466 (V): H 7.628 7.628 8.138 -0.510 RESID 467 (Q): N 126.831 126.831 125.754 1.077 RESID 467 (Q): HA 5.449 5.449 4.970 0.479 RESID 467 (Q): C 174.797 174.797 174.285 0.512 RESID 467 (Q): CA 54.121 54.121 53.757 0.364 RESID 467 (Q): CB 34.623 34.623 30.233 4.391 RESID 467 (Q): H 8.392 8.392 8.681 -0.289 RESID 468 (L): N 123.018 123.018 126.380 -3.362 RESID 468 (L): HA 5.422 5.422 5.175 0.247 RESID 468 (L): C 175.588 175.588 176.169 -0.581 RESID 468 (L): CA 52.702 52.702 53.826 -1.124 RESID 468 (L): CB 45.046 45.046 44.122 0.924 RESID 468 (L): H 9.103 9.103 9.076 0.027 RESID 469 (K): N 118.983 118.983 119.982 -0.999 RESID 469 (K): HA 4.852 4.852 4.769 0.083 RESID 469 (K): C 173.309 173.309 174.499 -1.190 RESID 469 (K): CA 54.994 54.994 54.391 0.603 RESID 469 (K): CB 38.246 38.246 36.381 1.865 RESID 469 (K): H 8.496 8.496 8.637 -0.141 RESID 470 (N): N 121.758 121.758 125.027 -3.269 RESID 470 (N): HA 4.788 4.788 4.870 -0.082 RESID 470 (N): C 174.496 174.496 175.330 -0.834 RESID 470 (N): CA 51.119 51.119 52.506 -1.387 RESID 470 (N): CB 37.559 37.559 38.594 -1.035 RESID 470 (N): H 8.283 8.283 8.663 -0.380 RESID 471 (N): N 122.422 122.422 124.621 -2.199 RESID 471 (N): HA 4.588 4.588 4.638 -0.050 RESID 471 (N): C 174.810 174.810 175.217 -0.407 RESID 471 (N): CA 53.985 53.985 53.967 0.018 RESID 471 (N): CB 39.600 39.600 39.028 0.572 RESID 471 (N): H 8.681 8.681 8.355 0.326 RESID 472 (S): N 116.446 116.446 116.397 0.049 RESID 472 (S): HA 4.719 4.719 4.445 0.274 RESID 472 (S): C 172.804 172.804 174.252 -1.448 RESID 472 (S): CA 57.288 57.288 59.182 -1.894 RESID 472 (S): CB 66.241 66.241 64.069 2.172 RESID 472 (S): H 8.370 8.370 7.701 0.669 RESID 473 (D): N 117.706 117.706 123.133 -5.427 RESID 473 (D): HA 4.474 4.474 4.426 0.048 RESID 473 (D): C 175.343 175.343 175.946 -0.603 RESID 473 (D): CA 53.521 53.521 55.764 -2.243 RESID 473 (D): CB 40.322 40.322 41.011 -0.689 RESID 473 (D): H 8.254 8.254 8.791 -0.537 RESID 474 (K): N 120.209 120.209 117.184 3.025 RESID 474 (K): HA 4.569 4.569 4.448 0.121 RESID 474 (K): C 175.397 175.397 175.466 -0.069 RESID 474 (K): CA 54.012 54.012 54.364 -0.352 RESID 474 (K): CB 35.383 35.383 34.033 1.350 RESID 474 (K): H 8.305 8.305 7.572 0.733 RESID 475 (D): N 124.993 124.993 119.885 5.108 RESID 475 (D): HA 3.975 3.975 4.506 -0.531 RESID 475 (D): C 174.810 174.810 175.978 -1.168 RESID 475 (D): CA 54.995 54.995 55.028 -0.033 RESID 475 (D): CB 40.364 40.364 41.212 -0.848 RESID 475 (D): H 8.722 8.722 8.436 0.286 RESID 476 (Q): N 120.549 120.549 122.591 -2.042 RESID 476 (Q): HA 4.436 4.436 4.592 -0.156 RESID 476 (Q): C 174.019 174.019 174.558 -0.539 RESID 476 (Q): CA 53.138 53.138 53.967 -0.829 RESID 476 (Q): CB 31.466 31.466 30.681 0.785 RESID 476 (Q): H 7.878 7.878 8.374 -0.496 RESID 477 (S): N 121.537 121.537 121.402 0.135 RESID 477 (S): HA 4.229 4.229 4.328 -0.099 RESID 477 (S): C 174.565 174.565 174.037 0.528 RESID 477 (S): CA 58.706 58.706 58.797 -0.091 RESID 477 (S): CB 62.965 62.965 63.070 -0.105 RESID 477 (S): H 8.748 8.748 8.682 0.066 RESID 478 (L): N 127.751 127.751 124.071 3.680 RESID 478 (L): HA 2.631 2.631 4.401 -1.770 RESID 478 (L): C 176.789 176.789 177.840 -1.051 RESID 478 (L): CA 52.102 52.102 53.805 -1.703 RESID 478 (L): CB 42.343 42.343 42.933 -0.590 RESID 478 (L): H 7.856 7.856 7.789 0.067 RESID 479 (G): N 107.525 107.525 106.423 1.102 RESID 479 (G): C 176.653 176.653 175.288 1.365 RESID 479 (G): CA 48.062 48.062 45.910 2.152 RESID 479 (G): H 7.728 7.728 8.954 -1.226 RESID 480 (N): N 117.059 117.059 119.553 -2.494 RESID 480 (N): HA 4.255 4.255 4.633 -0.378 RESID 480 (N): C 174.961 174.961 175.452 -0.491 RESID 480 (N): CA 56.360 56.360 54.533 1.827 RESID 480 (N): CB 37.416 37.416 38.655 -1.239 RESID 480 (N): H 7.552 7.552 8.650 -1.098 RESID 481 (W): N 122.166 122.166 118.819 3.347 RESID 481 (W): HA 4.477 4.477 4.995 -0.518 RESID 481 (W): C 175.575 175.575 175.664 -0.089 RESID 481 (W): CA 58.762 58.762 58.114 0.648 RESID 481 (W): CB 28.041 28.041 30.496 -2.455 RESID 481 (W): H 8.914 8.914 7.865 1.049 RESID 482 (R): N 116.480 116.480 117.529 -1.049 RESID 482 (R): HA 5.968 5.968 5.321 0.647 RESID 482 (R): C 175.807 175.807 174.580 1.227 RESID 482 (R): CA 54.121 54.121 54.901 -0.780 RESID 482 (R): CB 35.124 35.124 34.438 0.687 RESID 482 (R): H 9.147 9.147 9.198 -0.051 RESID 483 (I): N 119.579 119.579 123.518 -3.939 RESID 483 (I): HA 4.985 4.985 4.926 0.059 RESID 483 (I): C 175.670 175.670 175.724 -0.054 RESID 483 (I): CA 60.400 60.400 60.439 -0.039 RESID 483 (I): CB 40.227 40.227 38.564 1.663 RESID 483 (I): H 9.000 9.000 8.819 0.181 RESID 484 (K): N 124.737 124.737 127.782 -3.045 RESID 484 (K): HA 5.463 5.463 4.780 0.683 RESID 484 (K): C 175.575 175.575 176.280 -0.705 RESID 484 (K): CA 54.613 54.613 56.480 -1.867 RESID 484 (K): CB 35.041 35.041 33.884 1.157 RESID 484 (K): H 9.678 9.678 8.592 1.086 RESID 485 (R): N 124.090 124.090 122.184 1.906 RESID 485 (R): HA 5.525 5.525 4.980 0.545 RESID 485 (R): C 174.155 174.155 174.516 -0.361 RESID 485 (R): CA 53.903 53.903 55.971 -2.068 RESID 485 (R): H 9.314 9.314 8.729 0.585 RESID 486 (Q): N 126.576 126.576 127.541 -0.965 RESID 486 (Q): HA 4.842 4.842 4.555 0.287 RESID 486 (Q): C 174.991 174.991 174.984 0.007 RESID 486 (Q): CA 54.831 54.831 55.455 -0.624 RESID 486 (Q): CB 31.465 31.465 29.271 2.194 RESID 486 (Q): H 8.831 8.831 8.729 0.102 RESID 487 (V): N 126.712 126.712 125.013 1.699 RESID 487 (V): HA 4.266 4.266 4.264 0.002 RESID 487 (V): C 175.916 175.916 177.029 -1.113 RESID 487 (V): CA 61.820 61.820 61.567 0.253 RESID 487 (V): CB 32.803 32.803 31.651 1.152 RESID 487 (V): H 8.786 8.786 8.461 0.325 RESID 488 (L): N 127.274 127.274 125.889 1.385 RESID 488 (L): HA 4.085 4.085 4.210 -0.125 RESID 488 (L): C 177.158 177.158 177.729 -0.571 RESID 488 (L): CA 56.906 56.906 57.427 -0.521 RESID 488 (L): CB 41.374 41.374 41.518 -0.144 RESID 488 (L): H 8.316 8.316 8.761 -0.445 RESID 489 (E): N 119.647 119.647 118.579 1.068 RESID 489 (E): HA 4.112 4.112 4.275 -0.163 RESID 489 (E): C 176.230 176.230 177.219 -0.989 RESID 489 (E): CA 57.015 57.015 56.589 0.426 RESID 489 (E): CB 28.149 28.149 29.554 -1.405 RESID 489 (E): H 8.636 8.636 8.259 0.377 RESID 490 (G): N 108.819 108.819 107.764 1.055 RESID 490 (G): C 173.568 173.568 173.931 -0.363 RESID 490 (G): CA 44.773 44.773 44.650 0.123 RESID 490 (G): H 8.160 8.160 7.861 0.299 RESID 491 (E): N 121.009 121.009 121.076 -0.067 RESID 491 (E): HA 4.323 4.323 4.606 -0.283 RESID 491 (E): C 175.725 175.725 174.920 0.805 RESID 491 (E): CA 56.196 56.196 55.333 0.863 RESID 491 (E): CB 30.865 30.865 31.233 -0.368 RESID 491 (E): H 8.320 8.320 7.914 0.406 RESID 492 (E): N 123.426 123.426 124.674 -1.248 RESID 492 (E): HA 5.054 5.054 5.277 -0.223 RESID 492 (E): C 175.930 175.930 175.936 -0.006 RESID 492 (E): CA 55.650 55.650 55.195 0.455 RESID 492 (E): CB 32.312 32.312 30.760 1.552 RESID 492 (E): H 8.594 8.594 8.663 -0.069 RESID 493 (I): N 119.732 119.732 118.733 0.999 RESID 493 (I): HA 4.788 4.788 4.816 -0.028 RESID 493 (I): C 174.647 174.647 174.221 0.426 RESID 493 (I): CA 60.181 60.181 59.243 0.938 RESID 493 (I): CB 41.183 41.183 41.501 -0.318 RESID 493 (I): H 8.523 8.523 8.475 0.048 RESID 494 (A): N 122.166 122.166 121.820 0.346 RESID 494 (A): HA 5.521 5.521 4.843 0.678 RESID 494 (A): C 174.606 174.606 175.614 -1.008 RESID 494 (A): CA 51.528 51.528 51.905 -0.377 RESID 494 (A): CB 22.239 22.239 21.049 1.190 RESID 494 (A): H 8.741 8.741 8.293 0.448 RESID 495 (Y): N 126.729 126.729 126.021 0.708 RESID 495 (Y): HA 3.094 3.094 3.556 -0.462 RESID 495 (Y): C 173.036 173.036 173.973 -0.937 RESID 495 (Y): CA 56.905 56.905 57.093 -0.188 RESID 495 (Y): CB 40.269 40.269 38.668 1.601 RESID 495 (Y): H 8.462 8.462 8.439 0.023 RESID 496 (K): N 128.108 128.108 127.411 0.697 RESID 496 (K): HA 4.822 4.822 4.060 0.762 RESID 496 (K): C 174.906 174.906 174.596 0.310 RESID 496 (K): CA 53.739 53.739 55.237 -1.498 RESID 496 (K): CB 34.782 34.782 33.204 1.578 RESID 496 (K): H 7.010 7.010 7.517 -0.507 RESID 497 (F): N 125.299 125.299 122.137 3.162 RESID 497 (F): HA 3.932 3.932 4.221 -0.289 RESID 497 (F): C 177.990 177.990 176.000 1.990 RESID 497 (F): CA 59.007 59.007 57.637 1.370 RESID 497 (F): CB 40.981 40.981 40.534 0.447 RESID 497 (F): H 8.509 8.509 7.829 0.680 RESID 498 (T): N 116.191 116.191 112.104 4.087 RESID 498 (T): HA 4.417 4.417 4.736 -0.319 RESID 498 (T): CA 60.855 60.855 59.246 1.609 RESID 498 (T): CB 68.019 68.019 69.507 -1.488 RESID 498 (T): H 8.688 8.688 8.406 0.282 RESID 499 (P): HA 3.948 3.948 4.551 -0.603 RESID 499 (P): C 177.444 177.444 177.049 0.395 RESID 499 (P): CA 66.077 66.077 64.663 1.414 RESID 499 (P): CB 32.776 32.776 31.943 0.833 RESID 500 (K): N 113.552 113.552 115.186 -1.634 RESID 500 (K): HA 4.385 4.385 4.166 0.219 RESID 500 (K): C 176.325 176.325 176.569 -0.244 RESID 500 (K): CA 54.995 54.995 56.842 -1.847 RESID 500 (K): CB 31.793 31.793 31.762 0.031 RESID 500 (K): H 8.016 8.016 8.025 -0.009 RESID 501 (Y): N 121.860 121.860 121.811 0.049 RESID 501 (Y): HA 3.730 3.730 4.436 -0.706 RESID 501 (Y): C 174.838 174.838 173.698 1.140 RESID 501 (Y): CA 62.310 62.310 58.711 3.599 RESID 501 (Y): CB 38.781 38.781 39.117 -0.336 RESID 501 (Y): H 7.460 7.460 7.727 -0.267 RESID 502 (I): N 129.487 129.487 127.035 2.452 RESID 502 (I): HA 3.928 3.928 4.274 -0.346 RESID 502 (I): C 172.968 172.968 174.081 -1.113 RESID 502 (I): CA 59.308 59.308 59.499 -0.191 RESID 502 (I): CB 40.910 40.910 40.362 0.548 RESID 502 (I): H 7.168 7.168 8.042 -0.874 RESID 503 (L): N 128.278 128.278 127.544 0.734 RESID 503 (L): HA 4.493 4.493 4.420 0.073 RESID 503 (L): C 175.834 175.834 175.561 0.273 RESID 503 (L): CA 51.965 51.965 52.989 -1.024 RESID 503 (L): CB 42.548 42.548 44.586 -2.038 RESID 503 (L): H 8.483 8.483 8.459 0.024 RESID 504 (R): N 129.589 129.589 123.415 6.174 RESID 504 (R): HA 3.743 3.743 4.423 -0.680 RESID 504 (R): C 175.233 175.233 176.249 -1.016 RESID 504 (R): CA 56.851 56.851 55.454 1.397 RESID 504 (R): CB 30.292 30.292 31.009 -0.717 RESID 504 (R): H 8.673 8.673 8.477 0.196 RESID 505 (A): N 123.205 123.205 124.643 -1.438 RESID 505 (A): HA 3.522 3.522 4.157 -0.635 RESID 505 (A): C 178.441 178.441 178.161 0.280 RESID 505 (A): CA 53.794 53.794 53.128 0.666 RESID 505 (A): CB 18.910 18.910 18.371 0.539 RESID 505 (A): H 8.564 8.564 8.141 0.423 RESID 506 (G): N 112.241 112.241 112.699 -0.458 RESID 506 (G): C 174.278 174.278 174.037 0.241 RESID 506 (G): CA 46.725 46.725 45.341 1.384 RESID 506 (G): H 7.381 7.381 8.563 -1.182 RESID 507 (Q): N 117.382 117.382 118.612 -1.230 RESID 507 (Q): HA 4.364 4.364 4.592 -0.228 RESID 507 (Q): C 173.937 173.937 174.996 -1.059 RESID 507 (Q): CA 54.558 54.558 54.163 0.395 RESID 507 (Q): CB 30.073 30.073 30.475 -0.402 RESID 507 (Q): H 7.996 7.996 7.645 0.351 RESID 508 (M): N 116.957 116.957 115.158 1.799 RESID 508 (M): HA 5.388 5.388 4.808 0.580 RESID 508 (M): C 175.807 175.807 173.669 2.138 RESID 508 (M): CA 54.067 54.067 54.746 -0.679 RESID 508 (M): CB 37.198 37.198 36.539 0.659 RESID 508 (M): H 8.092 8.092 8.189 -0.097 RESID 509 (V): N 119.340 119.340 119.819 -0.479 RESID 509 (V): HA 4.956 4.956 4.829 0.127 RESID 509 (V): C 172.217 172.217 174.036 -1.819 RESID 509 (V): CA 59.471 59.471 60.549 -1.078 RESID 509 (V): CB 33.676 33.676 35.091 -1.415 RESID 509 (V): H 8.534 8.534 8.682 -0.148 RESID 510 (T): N 124.533 124.533 125.244 -0.711 RESID 510 (T): HA 4.586 4.586 5.194 -0.608 RESID 510 (T): C 172.215 172.215 173.843 -1.628 RESID 510 (T): CA 62.119 62.119 61.206 0.913 RESID 510 (T): CB 69.407 69.407 69.617 -0.210 RESID 510 (T): H 8.301 8.301 9.031 -0.730 RESID 511 (V): N 127.002 127.002 127.342 -0.340 RESID 511 (V): HA 4.596 4.596 4.541 0.055 RESID 511 (V): C 176.667 176.667 175.752 0.915 RESID 511 (V): CA 61.382 61.382 61.097 0.285 RESID 511 (V): CB 30.945 30.945 30.511 0.434 RESID 511 (V): H 8.796 8.796 8.737 0.059 RESID 512 (W): N 131.479 131.479 129.391 2.088 RESID 512 (W): HA 5.338 5.338 5.181 0.157 RESID 512 (W): C 176.885 176.885 175.545 1.340 RESID 512 (W): CA 56.442 56.442 56.998 -0.556 RESID 512 (W): CB 30.701 30.701 31.075 -0.374 RESID 512 (W): H 9.924 9.924 9.420 0.504 RESID 513 (A): N 123.954 123.954 120.794 3.160 RESID 513 (A): HA 4.308 4.308 5.145 -0.837 RESID 513 (A): C 178.140 178.140 178.274 -0.134 RESID 513 (A): CA 52.211 52.211 50.627 1.584 RESID 513 (A): CB 18.745 18.745 20.702 -1.957 RESID 513 (A): H 9.048 9.048 8.631 0.417 RESID 514 (A): N 125.146 125.146 123.788 1.358 RESID 514 (A): HA 3.951 3.951 4.243 -0.292 RESID 514 (A): C 179.519 179.519 178.112 1.407 RESID 514 (A): CA 54.804 54.804 54.573 0.231 RESID 514 (A): CB 18.582 18.582 19.160 -0.577 RESID 514 (A): H 8.341 8.341 8.194 0.147 RESID 515 (G): N 103.388 103.388 103.489 -0.101 RESID 515 (G): C 174.674 174.674 174.934 -0.260 RESID 515 (G): CA 45.878 45.878 44.086 1.792 RESID 515 (G): H 7.996 7.996 7.766 0.230 RESID 516 (A): N 120.140 120.140 123.957 -3.817 RESID 516 (A): HA 4.344 4.344 4.493 -0.149 RESID 516 (A): C 177.690 177.690 177.779 -0.089 RESID 516 (A): CA 53.139 53.139 52.421 0.718 RESID 516 (A): CB 20.547 20.547 19.596 0.951 RESID 516 (A): H 7.474 7.474 7.322 0.152 RESID 517 (G): N 105.720 105.720 107.048 -1.328 RESID 517 (G): C 173.650 173.650 174.112 -0.462 RESID 517 (G): CA 46.014 46.014 45.208 0.806 RESID 517 (G): H 7.779 7.779 8.407 -0.628 RESID 518 (V): N 121.537 121.537 118.748 2.789 RESID 518 (V): HA 3.585 3.585 4.235 -0.650 RESID 518 (V): C 174.851 174.851 174.185 0.666 RESID 518 (V): CA 61.274 61.274 60.918 0.356 RESID 518 (V): CB 33.376 33.376 33.840 -0.464 RESID 518 (V): H 7.499 7.499 7.675 -0.176 RESID 519 (A): N 128.295 128.295 129.063 -0.768 RESID 519 (A): HA 4.192 4.192 4.546 -0.354 RESID 519 (A): C 176.680 176.680 176.251 0.429 RESID 519 (A): CA 51.283 51.283 51.327 -0.044 RESID 519 (A): CB 19.292 19.292 19.959 -0.667 RESID 519 (A): H 7.960 7.960 7.996 -0.036 RESID 520 (H): N 122.643 122.643 120.086 2.557 RESID 520 (H): HA 4.033 4.033 4.444 -0.411 RESID 520 (H): C 175.793 175.793 174.435 1.358 RESID 520 (H): CA 58.653 58.653 56.223 2.430 RESID 520 (H): CB 32.285 32.285 30.172 2.114 RESID 520 (H): H 8.394 8.394 8.511 -0.117 RESID 521 (S): N 121.247 121.247 123.199 -1.952 RESID 521 (S): HA 4.629 4.629 4.730 -0.101 RESID 521 (S): CA 55.843 55.843 55.929 -0.086 RESID 521 (S): CB 62.367 62.367 63.356 -0.989 RESID 521 (S): H 8.569 8.569 8.555 0.014 RESID 522 (P): HA 4.002 4.002 4.792 -0.790 RESID 522 (P): CA 62.244 62.244 61.894 0.350 RESID 522 (P): CB 30.931 30.931 31.738 -0.807 RESID 523 (P): HA 4.672 4.672 4.743 -0.071 RESID 523 (P): C 177.786 177.786 178.472 -0.686 RESID 523 (P): CA 64.003 64.003 64.106 -0.103 RESID 523 (P): CB 34.905 34.905 32.492 2.413 RESID 524 (S): N 117.212 117.212 117.517 -0.305 RESID 524 (S): HA 4.678 4.678 4.371 0.307 RESID 524 (S): C 174.851 174.851 174.806 0.045 RESID 524 (S): CA 61.874 61.874 61.666 0.208 RESID 524 (S): CB 64.057 64.057 63.397 0.660 RESID 524 (S): H 8.463 8.463 8.301 0.162 RESID 525 (T): N 121.588 121.588 119.426 2.162 RESID 525 (T): HA 4.859 4.859 5.061 -0.202 RESID 525 (T): C 172.094 172.094 173.638 -1.544 RESID 525 (T): CA 62.309 62.309 62.416 -0.107 RESID 525 (T): CB 70.281 70.281 68.435 1.846 RESID 525 (T): H 7.631 7.631 7.934 -0.303 RESID 526 (L): N 127.274 127.274 128.338 -1.064 RESID 526 (L): HA 5.131 5.131 4.901 0.230 RESID 526 (L): C 175.916 175.916 175.804 0.112 RESID 526 (L): CA 52.075 52.075 54.605 -2.530 RESID 526 (L): CB 43.790 43.790 43.484 0.306 RESID 526 (L): H 8.977 8.977 8.150 0.827 RESID 527 (V): N 124.056 124.056 119.536 4.520 RESID 527 (V): HA 4.869 4.869 4.673 0.196 RESID 527 (V): C 176.230 176.230 175.545 0.685 RESID 527 (V): CA 61.519 61.519 61.486 0.033 RESID 527 (V): CB 33.704 33.704 34.519 -0.815 RESID 527 (V): H 10.724 10.724 8.242 2.482 RESID 528 (W): N 132.586 132.586 130.650 1.936 RESID 528 (W): HA 4.965 4.965 4.542 0.423 RESID 528 (W): C 173.391 173.391 174.924 -1.533 RESID 528 (W): CA 53.303 53.303 55.635 -2.332 RESID 528 (W): CB 28.245 28.245 28.453 -0.208 RESID 528 (W): H 9.400 9.400 9.151 0.249 RESID 529 (K): N 126.644 126.644 127.226 -0.582 RESID 529 (K): HA 3.839 3.839 4.194 -0.355 RESID 529 (K): C 177.581 177.581 177.236 0.345 RESID 529 (K): CA 58.543 58.543 57.337 1.206 RESID 529 (K): CB 32.176 32.176 32.748 -0.572 RESID 529 (K): H 8.153 8.153 8.030 0.123 RESID 530 (G): N 110.385 110.385 113.697 -3.312 RESID 530 (G): C 172.367 172.367 173.765 -1.398 RESID 530 (G): CA 45.278 45.278 44.815 0.464 RESID 530 (G): H 8.363 8.363 8.657 -0.294 RESID 531 (Q): N 121.162 121.162 122.534 -1.372 RESID 531 (Q): HA 3.972 3.972 4.409 -0.437 RESID 531 (Q): CA 52.620 52.620 54.051 -1.431 RESID 531 (Q): CB 27.595 27.595 29.241 -1.646 RESID 531 (Q): H 6.815 6.815 7.412 -0.597 RESID 532 (S): N 122.728 122.728 120.898 1.830 RESID 532 (S): HA 3.866 3.866 4.499 -0.633 RESID 532 (S): C 174.537 174.537 175.630 -1.093 RESID 532 (S): CA 61.983 61.983 60.399 1.584 RESID 532 (S): CB 62.802 62.802 63.124 -0.322 RESID 532 (S): H 8.662 8.662 8.894 -0.232 RESID 533 (S): N 110.811 110.811 115.800 -4.989 RESID 533 (S): HA 4.240 4.240 4.434 -0.194 RESID 533 (S): C 174.087 174.087 174.298 -0.211 RESID 533 (S): CA 56.633 56.633 59.295 -2.662 RESID 533 (S): CB 64.658 64.658 63.202 1.456 RESID 533 (S): H 7.134 7.134 7.618 -0.484 RESID 534 (W): N 126.133 126.133 118.633 7.500 RESID 534 (W): HA 4.098 4.098 4.233 -0.135 RESID 534 (W): C 176.066 176.066 175.741 0.325 RESID 534 (W): CA 60.127 60.127 57.650 2.477 RESID 534 (W): CB 28.764 28.764 29.181 -0.417 RESID 534 (W): H 9.764 9.764 7.991 1.773 RESID 535 (G): N 105.907 105.907 104.532 1.375 RESID 535 (G): C 172.217 172.217 175.071 -2.854 RESID 535 (G): CA 44.240 44.240 44.932 -0.692 RESID 535 (G): H 8.095 8.095 7.939 0.156 RESID 536 (T): N 111.253 111.253 116.730 -5.477 RESID 536 (T): HA 3.859 3.859 4.252 -0.393 RESID 536 (T): C 172.872 172.872 174.483 -1.611 RESID 536 (T): CA 59.635 59.635 63.795 -4.160 RESID 536 (T): CB 70.526 70.526 69.891 0.634 RESID 536 (T): H 7.913 7.913 7.880 0.033 RESID 537 (G): N 107.712 107.712 113.687 -5.975 RESID 537 (G): C 172.709 172.709 173.070 -0.361 RESID 537 (G): CA 45.166 45.166 45.427 -0.261 RESID 537 (G): H 7.533 7.533 8.243 -0.710 RESID 538 (E): N 118.864 118.864 119.787 -0.923 RESID 538 (E): HA 4.136 4.136 4.301 -0.165 RESID 538 (E): C 176.353 176.353 175.968 0.385 RESID 538 (E): CA 58.352 58.352 57.840 0.513 RESID 538 (E): CB 30.156 30.156 30.801 -0.645 RESID 538 (E): H 8.558 8.558 8.777 -0.219 RESID 539 (S): N 110.419 110.419 111.691 -1.272 RESID 539 (S): HA 4.963 4.963 5.066 -0.103 RESID 539 (S): C 173.787 173.787 173.169 0.618 RESID 539 (S): CA 57.125 57.125 57.667 -0.542 RESID 539 (S): CB 64.439 64.439 65.839 -1.400 RESID 539 (S): H 7.620 7.620 7.574 0.046 RESID 540 (F): N 118.778 118.778 117.582 1.196 RESID 540 (F): HA 5.081 5.081 5.033 0.048 RESID 540 (F): C 176.052 176.052 172.824 3.228 RESID 540 (F): CA 56.789 56.789 57.121 -0.332 RESID 540 (F): CB 40.760 40.760 41.606 -0.846 RESID 540 (F): H 8.318 8.318 8.839 -0.521 RESID 542 (T): HA 5.468 5.468 4.925 0.543 RESID 542 (T): C 172.381 172.381 173.949 -1.568 RESID 542 (T): CA 61.818 61.818 62.454 -0.636 RESID 542 (T): CB 70.990 70.990 69.595 1.395 RESID 543 (V): N 124.771 124.771 127.428 -2.657 RESID 543 (V): HA 4.864 4.864 4.396 0.468 RESID 543 (V): C 173.132 173.132 174.161 -1.029 RESID 543 (V): CA 60.099 60.099 61.105 -1.006 RESID 543 (V): CB 36.433 36.433 34.151 2.282 RESID 543 (V): H 9.380 9.380 8.496 0.884 RESID 544 (L): N 128.789 128.789 126.772 2.017 RESID 544 (L): HA 5.320 5.320 4.976 0.344 RESID 544 (L): C 174.237 174.237 175.011 -0.774 RESID 544 (L): CA 53.193 53.193 53.631 -0.438 RESID 544 (L): CB 45.879 45.879 45.114 0.765 RESID 544 (L): H 8.948 8.948 8.405 0.543 RESID 545 (V): N 127.002 127.002 124.579 2.423 RESID 545 (V): HA 4.854 4.854 4.887 -0.033 RESID 545 (V): C 175.206 175.206 174.370 0.836 RESID 545 (V): CA 59.334 59.334 60.196 -0.862 RESID 545 (V): CB 34.495 34.495 35.602 -1.107 RESID 545 (V): H 9.564 9.564 9.049 0.515 RESID 546 (N): N 121.179 121.179 121.672 -0.493 RESID 546 (N): HA 2.897 2.897 3.806 -0.909 RESID 546 (N): C 176.885 176.885 175.342 1.543 RESID 546 (N): CA 50.409 50.409 51.150 -0.741 RESID 546 (N): CB 36.639 36.639 38.906 -2.267 RESID 546 (N): H 8.016 8.016 7.893 0.123 RESID 547 (A): N 119.834 119.834 121.704 -1.870 RESID 547 (A): HA 3.866 3.866 4.114 -0.248 RESID 547 (A): C 177.772 177.772 178.087 -0.315 RESID 547 (A): CA 54.504 54.504 54.155 0.349 RESID 547 (A): CB 18.200 18.200 18.339 -0.139 RESID 547 (A): H 6.444 6.444 8.083 -1.639 RESID 548 (D): N 115.646 115.646 117.882 -2.236 RESID 548 (D): HA 4.644 4.644 4.401 0.243 RESID 548 (D): C 176.052 176.052 177.569 -1.517 RESID 548 (D): CA 54.067 54.067 55.543 -1.476 RESID 548 (D): CB 41.674 41.674 41.404 0.270 RESID 548 (D): H 7.181 7.181 7.691 -0.510 RESID 549 (G): N 107.167 107.167 106.873 0.294 RESID 549 (G): C 173.841 173.841 173.475 0.366 RESID 549 (G): CA 45.455 45.455 44.603 0.852 RESID 549 (G): H 7.738 7.738 7.697 0.041 RESID 550 (E): N 121.196 121.196 119.781 1.415 RESID 550 (E): HA 4.112 4.112 4.353 -0.241 RESID 550 (E): C 175.588 175.588 175.461 0.127 RESID 550 (E): CA 54.831 54.831 55.233 -0.402 RESID 550 (E): CB 29.937 29.937 30.613 -0.676 RESID 550 (E): H 7.587 7.587 7.695 -0.108 RESID 551 (E): N 123.886 123.886 123.213 0.673 RESID 551 (E): HA 4.276 4.276 4.384 -0.108 RESID 551 (E): C 176.817 176.817 175.940 0.877 RESID 551 (E): CA 56.796 56.796 56.161 0.635 RESID 551 (E): CB 28.955 28.955 28.648 0.307 RESID 551 (E): H 8.697 8.697 8.723 -0.026 RESID 552 (V): N 120.055 120.055 123.687 -3.632 RESID 552 (V): HA 4.364 4.364 4.019 0.345 RESID 552 (V): C 175.998 175.998 175.296 0.702 RESID 552 (V): CA 61.655 61.655 62.461 -0.806 RESID 552 (V): CB 33.049 33.049 32.328 0.721 RESID 552 (V): H 8.845 8.845 8.529 0.316 RESID 553 (A): N 122.098 122.098 119.545 2.553 RESID 553 (A): HA 4.890 4.890 4.675 0.215 RESID 553 (A): C 175.261 175.261 175.308 -0.047 RESID 553 (A): CA 52.757 52.757 51.691 1.066 RESID 553 (A): CB 22.267 22.267 21.521 0.746 RESID 553 (A): H 7.788 7.788 7.596 0.192 RESID 554 (M): N 118.217 118.217 119.608 -1.391 RESID 554 (M): HA 5.286 5.286 5.096 0.190 RESID 554 (M): C 174.428 174.428 174.293 0.135 RESID 554 (M): CA 55.104 55.104 55.719 -0.615 RESID 554 (M): CB 35.342 35.342 37.006 -1.664 RESID 554 (M): H 8.693 8.693 8.475 0.218 RESID 555 (R): N 122.132 122.132 125.303 -3.171 RESID 555 (R): HA 4.900 4.900 4.763 0.137 RESID 555 (R): CA 56.388 56.388 55.253 1.135 RESID 555 (R): CB 34.378 34.378 32.519 1.859 RESID 555 (R): H 8.919 8.919 8.942 -0.023 RESID 556 (T): HA 4.685 4.685 4.439 0.246 RESID 556 (T): C 172.436 172.436 173.817 -1.381 RESID 556 (T): CA 61.382 61.382 63.109 -1.727 RESID 556 (T): CB 70.444 70.444 68.902 1.542 RESID 557 (V): N 124.976 124.976 127.861 -2.885 RESID 557 (V): HA 4.146 4.146 4.094 0.052 RESID 557 (V): C 173.937 173.937 173.939 -0.002 RESID 557 (V): CA 61.109 61.109 60.942 0.167 RESID 557 (V): CB 33.759 33.759 33.127 0.632 RESID 557 (V): H 8.127 8.127 8.437 -0.309 RESID 558 (K): N 125.384 125.384 125.892 -0.508 RESID 558 (K): HA 4.706 4.706 4.604 0.102 RESID 558 (K): C 175.534 175.534 175.370 0.164 RESID 558 (K): CA 54.886 54.886 53.304 1.582 RESID 558 (K): CB 34.673 34.673 33.245 1.428 RESID 558 (K): H 8.289 8.289 8.284 0.005 RESID 559 (K): N 124.005 124.005 127.923 -3.918 RESID 559 (K): HA 4.310 4.310 4.130 0.180 RESID 559 (K): C 176.571 176.571 175.436 1.135 RESID 559 (K): CA 56.742 56.742 57.167 -0.425 RESID 559 (K): CB 33.362 33.362 31.663 1.699 RESID 559 (K): H 8.461 8.461 8.522 -0.061 RESID 560 (S): N 117.195 117.195 120.156 -2.961 RESID 560 (S): HA 4.384 4.384 4.560 -0.176 RESID 560 (S): C 174.565 174.565 174.342 0.223 RESID 560 (S): CA 58.434 58.434 58.030 0.404 RESID 560 (S): CB 63.812 63.812 64.328 -0.516 RESID 560 (S): H 8.465 8.465 8.189 0.276 RESID 561 (S): N 118.149 118.149 116.766 1.383 RESID 561 (S): HA 4.412 4.412 4.302 0.110 RESID 561 (S): C 174.456 174.456 174.492 -0.036 RESID 561 (S): CA 58.489 58.489 58.575 -0.086 RESID 561 (S): CB 63.811 63.811 63.881 -0.070 RESID 561 (S): H 8.336 8.336 8.355 -0.019 RESID 562 (V): N 121.332 121.332 122.745 -1.413 RESID 562 (V): HA 4.035 4.035 4.025 0.010 RESID 562 (V): C 176.066 176.066 176.075 -0.009 RESID 562 (V): CA 62.446 62.446 63.559 -1.113 RESID 562 (V): CB 32.394 32.394 32.111 0.283 RESID 562 (V): H 7.982 7.982 8.170 -0.188 RESID 563 (M): N 124.022 124.022 119.394 4.628 RESID 563 (M): HA 4.385 4.385 4.426 -0.041 RESID 563 (M): C 176.039 176.039 176.329 -0.290 RESID 563 (M): CA 55.350 55.350 55.761 -0.411 RESID 563 (M): CB 32.503 32.503 32.658 -0.155 RESID 563 (M): H 8.295 8.295 7.579 0.716 RESID 564 (R): N 122.677 122.677 124.097 -1.420 RESID 564 (R): HA 4.262 4.262 4.545 -0.283 RESID 564 (R): C 176.298 176.298 175.991 0.307 RESID 564 (R): CA 56.087 56.087 54.800 1.287 RESID 564 (R): CB 30.702 30.702 31.514 -0.812 RESID 564 (R): H 8.295 8.295 8.570 -0.275 RESID 565 (E): N 121.945 121.945 122.399 -0.454 RESID 565 (E): HA 4.160 4.160 4.260 -0.100 RESID 565 (E): C 176.080 176.080 175.906 0.174 RESID 565 (E): CA 56.906 56.906 56.981 -0.075 RESID 565 (E): CB 29.774 29.774 29.018 0.756 RESID 565 (E): H 8.470 8.470 8.561 -0.091 RESID 566 (N): N 118.761 118.761 123.379 -4.618 RESID 566 (N): HA 4.617 4.617 4.712 -0.095 RESID 566 (N): C 175.315 175.315 175.623 -0.308 RESID 566 (N): CA 53.193 53.193 53.149 0.044 RESID 566 (N): CB 38.836 38.836 38.803 0.033 RESID 566 (N): H 8.341 8.341 8.659 -0.318 RESID 567 (E): N 121.349 121.349 121.888 -0.539 RESID 567 (E): HA 4.152 4.152 4.323 -0.171 RESID 567 (E): C 176.243 176.243 176.241 0.002 RESID 567 (E): CA 56.906 56.906 57.519 -0.613 RESID 567 (E): CB 29.992 29.992 29.576 0.416 RESID 567 (E): H 8.349 8.349 8.413 -0.064 RESID 568 (N): N 118.761 118.761 117.676 1.085 RESID 568 (N): HA 4.712 4.712 4.587 0.125 RESID 568 (N): C 174.551 174.551 174.109 0.442 RESID 568 (N): CA 53.193 53.193 54.304 -1.111 RESID 568 (N): CB 39.327 39.327 37.475 1.852 RESID 568 (N): H 8.397 8.397 8.553 -0.156 N HA C CA CB H RESID 451 (S): -1.254 0.087 -0.863 0.501 2.100 0.076 RESID 452 (G): -4.785 ----- -0.814 -0.281 ----- -0.250 RESID 453 (S): 1.619 -0.014 -0.754 -1.505 -0.023 0.229 RESID 454 (V): 3.910 0.296 0.099 0.269 -3.168 -0.066 RESID 455 (S): 0.895 -0.234 1.239 -0.103 -0.823 0.286 RESID 456 (I): -5.810 0.056 -0.662 -0.798 0.447 -0.471 RESID 457 (E): 1.923 -0.042 -1.395 -3.331 -0.618 -0.023 RESID 458 (E): 0.186 -0.445 0.053 1.682 -0.835 -0.372 RESID 459 (I): 1.400 -0.252 -0.243 0.254 -1.599 -0.157 RESID 460 (D): -1.301 0.038 0.730 -0.049 0.544 -0.337 RESID 461 (L): 6.790 -0.015 0.095 0.027 -0.565 0.802 RESID 462 (E): -2.311 0.060 -0.031 -1.520 -0.949 -0.320 RESID 463 (G): 0.625 ----- -0.019 1.885 ----- -0.481 RESID 464 (K): 0.074 0.092 2.112 3.063 -0.774 1.330 RESID 465 (F): -3.650 0.650 1.521 1.520 -0.366 -0.248 RESID 466 (V): 1.294 -0.403 -1.438 1.880 0.749 -0.510 RESID 467 (Q): 1.077 0.479 0.512 0.364 4.391 -0.289 RESID 468 (L): -3.362 0.247 -0.581 -1.124 0.924 0.027 RESID 469 (K): -0.999 0.083 -1.190 0.603 1.865 -0.141 RESID 470 (N): -3.269 -0.082 -0.834 -1.387 -1.035 -0.380 RESID 471 (N): -2.199 -0.050 -0.407 0.018 0.572 0.326 RESID 472 (S): 0.049 0.274 -1.448 -1.894 2.172 0.669 RESID 473 (D): -5.427 0.048 -0.603 -2.243 -0.689 -0.537 RESID 474 (K): 3.025 0.121 -0.069 -0.352 1.350 0.733 RESID 475 (D): 5.108 -0.531 -1.168 -0.033 -0.848 0.286 RESID 476 (Q): -2.042 -0.156 -0.539 -0.829 0.785 -0.496 RESID 477 (S): 0.135 -0.099 0.528 -0.091 -0.105 0.066 RESID 478 (L): 3.680 -1.770 -1.051 -1.703 -0.590 0.067 RESID 479 (G): 1.102 ----- 1.365 2.152 ----- -1.226 RESID 480 (N): -2.494 -0.378 -0.491 1.827 -1.239 -1.098 RESID 481 (W): 3.347 -0.518 -0.089 0.648 -2.455 1.049 RESID 482 (R): -1.049 0.647 1.227 -0.780 0.687 -0.051 RESID 483 (I): -3.939 0.059 -0.054 -0.039 1.663 0.181 RESID 484 (K): -3.045 0.683 -0.705 -1.867 1.157 1.086 RESID 485 (R): 1.906 0.545 -0.361 -2.068 ----- 0.585 RESID 486 (Q): -0.965 0.287 0.007 -0.624 2.194 0.102 RESID 487 (V): 1.699 0.002 -1.113 0.253 1.152 0.325 RESID 488 (L): 1.385 -0.125 -0.571 -0.521 -0.144 -0.445 RESID 489 (E): 1.068 -0.163 -0.989 0.426 -1.405 0.377 RESID 490 (G): 1.055 ----- -0.363 0.123 ----- 0.299 RESID 491 (E): -0.067 -0.283 0.805 0.863 -0.368 0.406 RESID 492 (E): -1.248 -0.223 -0.006 0.455 1.552 -0.069 RESID 493 (I): 0.999 -0.028 0.426 0.938 -0.318 0.048 RESID 494 (A): 0.346 0.678 -1.008 -0.377 1.190 0.448 RESID 495 (Y): 0.708 -0.462 -0.937 -0.188 1.601 0.023 RESID 496 (K): 0.697 0.762 0.310 -1.498 1.578 -0.507 RESID 497 (F): 3.162 -0.289 1.990 1.370 0.447 0.680 RESID 498 (T): 4.087 -0.319 ----- 1.609 -1.488 0.282 RESID 499 (P): ----- -0.603 0.395 1.414 0.833 ----- RESID 500 (K): -1.634 0.219 -0.244 -1.847 0.031 -0.009 RESID 501 (Y): 0.049 -0.706 1.140 3.599 -0.336 -0.267 RESID 502 (I): 2.452 -0.346 -1.113 -0.191 0.548 -0.874 RESID 503 (L): 0.734 0.073 0.273 -1.024 -2.038 0.024 RESID 504 (R): 6.174 -0.680 -1.016 1.397 -0.717 0.196 RESID 505 (A): -1.438 -0.635 0.280 0.666 0.539 0.423 RESID 506 (G): -0.458 ----- 0.241 1.384 ----- -1.182 RESID 507 (Q): -1.230 -0.228 -1.059 0.395 -0.402 0.351 RESID 508 (M): 1.799 0.580 2.138 -0.679 0.659 -0.097 RESID 509 (V): -0.479 0.127 -1.819 -1.078 -1.415 -0.148 RESID 510 (T): -0.711 -0.608 -1.628 0.913 -0.210 -0.730 RESID 511 (V): -0.340 0.055 0.915 0.285 0.434 0.059 RESID 512 (W): 2.088 0.157 1.340 -0.556 -0.374 0.504 RESID 513 (A): 3.160 -0.837 -0.134 1.584 -1.957 0.417 RESID 514 (A): 1.358 -0.292 1.407 0.231 -0.577 0.147 RESID 515 (G): -0.101 ----- -0.260 1.792 ----- 0.230 RESID 516 (A): -3.817 -0.149 -0.089 0.718 0.951 0.152 RESID 517 (G): -1.328 ----- -0.462 0.806 ----- -0.628 RESID 518 (V): 2.789 -0.650 0.666 0.356 -0.464 -0.176 RESID 519 (A): -0.768 -0.354 0.429 -0.044 -0.667 -0.036 RESID 520 (H): 2.557 -0.411 1.358 2.430 2.114 -0.117 RESID 521 (S): -1.952 -0.101 ----- -0.086 -0.989 0.014 RESID 522 (P): ----- -0.790 ----- 0.350 -0.807 ----- RESID 523 (P): ----- -0.071 -0.686 -0.103 2.413 ----- RESID 524 (S): -0.305 0.307 0.045 0.208 0.660 0.162 RESID 525 (T): 2.162 -0.202 -1.544 -0.107 1.846 -0.303 RESID 526 (L): -1.064 0.230 0.112 -2.530 0.306 0.827 RESID 527 (V): 4.520 0.196 0.685 0.033 -0.815 2.482 RESID 528 (W): 1.936 0.423 -1.533 -2.332 -0.208 0.249 RESID 529 (K): -0.582 -0.355 0.345 1.206 -0.572 0.123 RESID 530 (G): -3.312 ----- -1.398 0.464 ----- -0.294 RESID 531 (Q): -1.372 -0.437 ----- -1.431 -1.646 -0.597 RESID 532 (S): 1.830 -0.633 -1.093 1.584 -0.322 -0.232 RESID 533 (S): -4.989 -0.194 -0.211 -2.662 1.456 -0.484 RESID 534 (W): 7.500 -0.135 0.325 2.477 -0.417 1.773 RESID 535 (G): 1.375 ----- -2.854 -0.692 ----- 0.156 RESID 536 (T): -5.477 -0.393 -1.611 -4.160 0.634 0.033 RESID 537 (G): -5.975 ----- -0.361 -0.261 ----- -0.710 RESID 538 (E): -0.923 -0.165 0.385 0.513 -0.645 -0.219 RESID 539 (S): -1.272 -0.103 0.618 -0.542 -1.400 0.046 RESID 540 (F): 1.196 0.048 3.228 -0.332 -0.846 -0.521 RESID 542 (T): ----- 0.543 -1.568 -0.636 1.395 ----- RESID 543 (V): -2.657 0.468 -1.029 -1.006 2.282 0.884 RESID 544 (L): 2.017 0.344 -0.774 -0.438 0.765 0.543 RESID 545 (V): 2.423 -0.033 0.836 -0.862 -1.107 0.515 RESID 546 (N): -0.493 -0.909 1.543 -0.741 -2.267 0.123 RESID 547 (A): -1.870 -0.248 -0.315 0.349 -0.139 -1.639 RESID 548 (D): -2.236 0.243 -1.517 -1.476 0.270 -0.510 RESID 549 (G): 0.294 ----- 0.366 0.852 ----- 0.041 RESID 550 (E): 1.415 -0.241 0.127 -0.402 -0.676 -0.108 RESID 551 (E): 0.673 -0.108 0.877 0.635 0.307 -0.026 RESID 552 (V): -3.632 0.345 0.702 -0.806 0.721 0.316 RESID 553 (A): 2.553 0.215 -0.047 1.066 0.746 0.192 RESID 554 (M): -1.391 0.190 0.135 -0.615 -1.664 0.218 RESID 555 (R): -3.171 0.137 ----- 1.135 1.859 -0.023 RESID 556 (T): ----- 0.246 -1.381 -1.727 1.542 ----- RESID 557 (V): -2.885 0.052 -0.002 0.167 0.632 -0.309 RESID 558 (K): -0.508 0.102 0.164 1.582 1.428 0.005 RESID 559 (K): -3.918 0.180 1.135 -0.425 1.699 -0.061 RESID 560 (S): -2.961 -0.176 0.223 0.404 -0.516 0.276 RESID 561 (S): 1.383 0.110 -0.036 -0.086 -0.070 -0.019 RESID 562 (V): -1.413 0.010 -0.009 -1.113 0.283 -0.188 RESID 563 (M): 4.628 -0.041 -0.290 -0.411 -0.155 0.716 RESID 564 (R): -1.420 -0.283 0.307 1.287 -0.812 -0.275 RESID 565 (E): -0.454 -0.100 0.174 -0.075 0.756 -0.091 RESID 566 (N): -4.618 -0.095 -0.308 0.044 0.033 -0.318 RESID 567 (E): -0.539 -0.171 0.002 -0.613 0.416 -0.064 RESID 568 (N): 1.085 0.125 0.442 -1.111 1.852 -0.156 DATA CS_STAT_INFO N RMS: 2.667 ppm Count: 113 Average Difference: 0.105 +/- 2.677 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 129 Average Difference: 0.039 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 113 Average Difference: 0.089 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 118 Average Difference: 0.021 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 106 Average Difference: -0.133 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 113 Average Difference: -0.026 +/- 0.552 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 128.002 -2.822 RESID 450 (A): HA 4.706 4.706 4.582 0.124 RESID 450 (A): C 177.226 177.226 175.610 1.616 RESID 450 (A): CA 52.757 52.757 52.593 0.164 RESID 450 (A): CB 20.411 20.411 21.037 -0.626 RESID 450 (A): H 8.484 8.484 8.463 0.021 RESID 451 (S): N 115.714 115.714 119.007 -3.293 RESID 451 (S): HA 4.513 4.513 4.323 0.190 RESID 451 (S): C 174.742 174.742 176.235 -1.493 RESID 451 (S): CA 58.516 58.516 57.518 0.998 RESID 451 (S): CB 64.159 64.159 62.211 1.948 RESID 451 (S): H 8.487 8.487 8.509 -0.022 RESID 452 (G): N 111.509 111.509 117.374 -5.865 RESID 452 (G): C 174.401 174.401 175.810 -1.409 RESID 452 (G): CA 45.059 45.059 45.690 -0.631 RESID 452 (G): H 8.198 8.198 8.310 -0.112 RESID 453 (S): N 116.191 116.191 116.366 -0.175 RESID 453 (S): HA 4.364 4.364 4.256 0.108 RESID 453 (S): C 173.432 173.432 174.414 -0.982 RESID 453 (S): CA 59.744 59.744 61.797 -2.053 RESID 453 (S): CB 64.335 64.335 63.773 0.562 RESID 453 (S): H 8.494 8.494 7.955 0.539 RESID 454 (V): N 121.656 121.656 120.807 0.849 RESID 454 (V): HA 5.035 5.035 4.395 0.640 RESID 454 (V): C 174.606 174.606 175.363 -0.757 RESID 454 (V): CA 61.055 61.055 62.238 -1.183 RESID 454 (V): CB 32.503 32.503 32.429 0.074 RESID 454 (V): H 7.830 7.830 8.115 -0.285 RESID 455 (S): N 119.323 119.323 122.561 -3.238 RESID 455 (S): HA 4.672 4.672 4.859 -0.187 RESID 455 (S): C 174.426 174.426 173.885 0.541 RESID 455 (S): CA 55.268 55.268 56.194 -0.926 RESID 455 (S): CB 65.162 65.162 65.421 -0.259 RESID 455 (S): H 9.065 9.065 8.742 0.323 RESID 456 (I): N 119.468 119.468 124.886 -5.418 RESID 456 (I): HA 4.180 4.180 3.980 0.200 RESID 456 (I): C 175.506 175.506 176.299 -0.793 RESID 456 (I): CA 61.328 61.328 62.273 -0.945 RESID 456 (I): CB 37.962 37.962 38.104 -0.142 RESID 456 (I): H 8.295 8.295 8.801 -0.506 RESID 457 (E): N 129.726 129.726 127.922 1.804 RESID 457 (E): HA 4.228 4.228 4.292 -0.064 RESID 457 (E): C 175.179 175.179 177.101 -1.922 RESID 457 (E): CA 55.432 55.432 57.956 -2.524 RESID 457 (E): CB 30.142 30.142 30.393 -0.251 RESID 457 (E): H 8.393 8.393 8.597 -0.204 RESID 458 (E): N 117.076 117.076 117.366 -0.290 RESID 458 (E): HA 4.168 4.168 4.612 -0.444 RESID 458 (E): C 174.701 174.701 174.738 -0.037 RESID 458 (E): CA 56.906 56.906 55.158 1.748 RESID 458 (E): CB 31.848 31.848 33.115 -1.267 RESID 458 (E): H 7.489 7.489 8.023 -0.534 RESID 459 (I): N 122.183 122.183 120.854 1.329 RESID 459 (I): HA 3.764 3.764 4.133 -0.369 RESID 459 (I): C 174.169 174.169 175.370 -1.201 RESID 459 (I): CA 59.526 59.526 57.751 1.775 RESID 459 (I): CB 40.309 40.309 40.812 -0.503 RESID 459 (I): H 8.126 8.126 8.273 -0.147 RESID 460 (D): N 123.205 123.205 125.558 -2.353 RESID 460 (D): HA 4.183 4.183 4.217 -0.034 RESID 460 (D): C 178.318 178.318 176.105 2.213 RESID 460 (D): CA 53.930 53.930 53.756 0.174 RESID 460 (D): CB 42.807 42.807 41.221 1.586 RESID 460 (D): H 6.704 6.704 7.730 -1.026 RESID 461 (L): N 128.551 128.551 114.558 13.993 RESID 461 (L): HA 4.064 4.064 4.469 -0.405 RESID 461 (L): C 177.513 177.513 176.527 0.986 RESID 461 (L): CA 57.124 57.124 55.130 1.994 RESID 461 (L): CB 41.237 41.237 42.184 -0.947 RESID 461 (L): H 9.012 9.012 7.842 1.170 RESID 462 (E): N 115.101 115.101 117.442 -2.341 RESID 462 (E): HA 4.283 4.283 4.533 -0.250 RESID 462 (E): C 177.062 177.062 176.198 0.864 RESID 462 (E): CA 55.759 55.759 55.523 0.236 RESID 462 (E): CB 29.569 29.569 30.598 -1.029 RESID 462 (E): H 7.588 7.588 7.998 -0.410 RESID 463 (G): N 106.299 106.299 108.436 -2.137 RESID 463 (G): C 174.824 174.824 174.087 0.737 RESID 463 (G): CA 46.806 46.806 45.713 1.093 RESID 463 (G): H 7.372 7.372 8.283 -0.911 RESID 464 (K): N 118.744 118.744 116.702 2.042 RESID 464 (K): HA 4.562 4.562 4.647 -0.085 RESID 464 (K): C 177.076 177.076 174.704 2.372 RESID 464 (K): CA 59.963 59.963 56.959 3.004 RESID 464 (K): CB 33.111 33.111 34.435 -1.324 RESID 464 (K): H 9.547 9.547 8.210 1.337 RESID 465 (F): N 109.125 109.125 112.481 -3.356 RESID 465 (F): HA 5.514 5.514 4.904 0.610 RESID 465 (F): C 174.183 174.183 172.470 1.713 RESID 465 (F): CA 56.632 56.632 56.126 0.506 RESID 465 (F): CB 40.599 40.599 40.188 0.411 RESID 465 (F): H 6.740 6.740 7.348 -0.608 RESID 466 (V): N 119.579 119.579 120.640 -1.061 RESID 466 (V): HA 3.709 3.709 3.959 -0.250 RESID 466 (V): C 172.668 172.668 174.532 -1.864 RESID 466 (V): CA 62.692 62.692 61.224 1.468 RESID 466 (V): CB 36.215 36.215 33.076 3.139 RESID 466 (V): H 7.628 7.628 8.418 -0.790 RESID 467 (Q): N 126.831 126.831 128.191 -1.360 RESID 467 (Q): HA 5.449 5.449 4.644 0.805 RESID 467 (Q): C 174.797 174.797 174.803 -0.006 RESID 467 (Q): CA 54.121 54.121 54.837 -0.716 RESID 467 (Q): CB 34.623 34.623 28.660 5.963 RESID 467 (Q): H 8.392 8.392 8.294 0.098 RESID 468 (L): N 123.018 123.018 127.489 -4.471 RESID 468 (L): HA 5.422 5.422 4.629 0.793 RESID 468 (L): C 175.588 175.588 176.179 -0.591 RESID 468 (L): CA 52.702 52.702 54.183 -1.481 RESID 468 (L): CB 45.046 45.046 43.914 1.132 RESID 468 (L): H 9.103 9.103 8.891 0.212 RESID 469 (K): N 118.983 118.983 119.096 -0.113 RESID 469 (K): HA 4.852 4.852 4.549 0.303 RESID 469 (K): C 173.309 173.309 174.067 -0.758 RESID 469 (K): CA 54.994 54.994 55.563 -0.569 RESID 469 (K): CB 38.246 38.246 36.714 1.532 RESID 469 (K): H 8.496 8.496 8.635 -0.139 RESID 470 (N): N 121.758 121.758 122.604 -0.846 RESID 470 (N): HA 4.788 4.788 4.739 0.049 RESID 470 (N): C 174.496 174.496 174.920 -0.424 RESID 470 (N): CA 51.119 51.119 52.673 -1.554 RESID 470 (N): CB 37.559 37.559 39.707 -2.148 RESID 470 (N): H 8.283 8.283 8.655 -0.372 RESID 471 (N): N 122.422 122.422 123.339 -0.917 RESID 471 (N): HA 4.588 4.588 4.828 -0.240 RESID 471 (N): C 174.810 174.810 174.378 0.432 RESID 471 (N): CA 53.985 53.985 53.001 0.985 RESID 471 (N): CB 39.600 39.600 40.464 -0.864 RESID 471 (N): H 8.681 8.681 8.865 -0.184 RESID 472 (S): N 116.446 116.446 117.010 -0.564 RESID 472 (S): HA 4.719 4.719 4.487 0.232 RESID 472 (S): C 172.804 172.804 174.675 -1.871 RESID 472 (S): CA 57.288 57.288 58.246 -0.959 RESID 472 (S): CB 66.241 66.241 64.711 1.530 RESID 472 (S): H 8.370 8.370 8.025 0.345 RESID 473 (D): N 117.706 117.706 123.851 -6.145 RESID 473 (D): HA 4.474 4.474 4.534 -0.060 RESID 473 (D): C 175.343 175.343 176.026 -0.683 RESID 473 (D): CA 53.521 53.521 55.470 -1.949 RESID 473 (D): CB 40.322 40.322 41.330 -1.008 RESID 473 (D): H 8.254 8.254 8.720 -0.466 RESID 474 (K): N 120.209 120.209 118.296 1.913 RESID 474 (K): HA 4.569 4.569 4.490 0.079 RESID 474 (K): C 175.397 175.397 175.391 0.006 RESID 474 (K): CA 54.012 54.012 54.555 -0.543 RESID 474 (K): CB 35.383 35.383 33.945 1.438 RESID 474 (K): H 8.305 8.305 7.312 0.993 RESID 475 (D): N 124.993 124.993 121.226 3.767 RESID 475 (D): HA 3.975 3.975 4.530 -0.555 RESID 475 (D): C 174.810 174.810 176.029 -1.219 RESID 475 (D): CA 54.995 54.995 54.532 0.463 RESID 475 (D): CB 40.364 40.364 40.540 -0.176 RESID 475 (D): H 8.722 8.722 8.489 0.233 RESID 476 (Q): N 120.549 120.549 125.282 -4.733 RESID 476 (Q): HA 4.436 4.436 4.393 0.043 RESID 476 (Q): C 174.019 174.019 175.097 -1.078 RESID 476 (Q): CA 53.138 53.138 54.672 -1.534 RESID 476 (Q): CB 31.466 31.466 29.970 1.496 RESID 476 (Q): H 7.878 7.878 8.223 -0.345 RESID 477 (S): N 121.537 121.537 121.692 -0.155 RESID 477 (S): HA 4.229 4.229 4.231 -0.002 RESID 477 (S): C 174.565 174.565 173.992 0.573 RESID 477 (S): CA 58.706 58.706 58.517 0.189 RESID 477 (S): CB 62.965 62.965 62.763 0.202 RESID 477 (S): H 8.748 8.748 8.744 0.004 RESID 478 (L): N 127.751 127.751 126.335 1.416 RESID 478 (L): HA 2.631 2.631 4.259 -1.628 RESID 478 (L): C 176.789 176.789 177.190 -0.401 RESID 478 (L): CA 52.102 52.102 54.110 -2.008 RESID 478 (L): CB 42.343 42.343 43.739 -1.396 RESID 478 (L): H 7.856 7.856 7.603 0.253 RESID 479 (G): N 107.525 107.525 110.569 -3.044 RESID 479 (G): C 176.653 176.653 175.131 1.522 RESID 479 (G): CA 48.062 48.062 45.774 2.288 RESID 479 (G): H 7.728 7.728 8.388 -0.660 RESID 480 (N): N 117.059 117.059 119.637 -2.578 RESID 480 (N): HA 4.255 4.255 4.598 -0.343 RESID 480 (N): C 174.961 174.961 175.570 -0.609 RESID 480 (N): CA 56.360 56.360 54.617 1.743 RESID 480 (N): CB 37.416 37.416 39.000 -1.584 RESID 480 (N): H 7.552 7.552 8.735 -1.183 RESID 481 (W): N 122.166 122.166 117.991 4.175 RESID 481 (W): HA 4.477 4.477 4.647 -0.170 RESID 481 (W): C 175.575 175.575 175.747 -0.172 RESID 481 (W): CA 58.762 58.762 58.431 0.331 RESID 481 (W): CB 28.041 28.041 30.209 -2.168 RESID 481 (W): H 8.914 8.914 7.842 1.072 RESID 482 (R): N 116.480 116.480 115.198 1.282 RESID 482 (R): HA 5.968 5.968 5.373 0.595 RESID 482 (R): C 175.807 175.807 174.526 1.281 RESID 482 (R): CA 54.121 54.121 55.385 -1.264 RESID 482 (R): CB 35.124 35.124 34.251 0.873 RESID 482 (R): H 9.147 9.147 9.187 -0.040 RESID 483 (I): N 119.579 119.579 124.017 -4.438 RESID 483 (I): HA 4.985 4.985 4.991 -0.006 RESID 483 (I): C 175.670 175.670 175.978 -0.308 RESID 483 (I): CA 60.400 60.400 60.516 -0.116 RESID 483 (I): CB 40.227 40.227 38.562 1.665 RESID 483 (I): H 9.000 9.000 8.592 0.408 RESID 484 (K): N 124.737 124.737 128.261 -3.524 RESID 484 (K): HA 5.463 5.463 5.081 0.382 RESID 484 (K): C 175.575 175.575 176.272 -0.697 RESID 484 (K): CA 54.613 54.613 56.316 -1.702 RESID 484 (K): CB 35.041 35.041 34.077 0.964 RESID 484 (K): H 9.678 9.678 8.512 1.166 RESID 485 (R): N 124.090 124.090 122.084 2.006 RESID 485 (R): HA 5.525 5.525 5.056 0.469 RESID 485 (R): C 174.155 174.155 174.055 0.100 RESID 485 (R): CA 53.903 53.903 56.148 -2.245 RESID 485 (R): H 9.314 9.314 8.693 0.621 RESID 486 (Q): N 126.576 126.576 128.394 -1.818 RESID 486 (Q): HA 4.842 4.842 4.948 -0.106 RESID 486 (Q): C 174.991 174.991 174.828 0.163 RESID 486 (Q): CA 54.831 54.831 54.537 0.294 RESID 486 (Q): CB 31.465 31.465 31.090 0.375 RESID 486 (Q): H 8.831 8.831 8.663 0.168 RESID 487 (V): N 126.712 126.712 125.608 1.104 RESID 487 (V): HA 4.266 4.266 4.193 0.073 RESID 487 (V): C 175.916 175.916 178.201 -2.285 RESID 487 (V): CA 61.820 61.820 63.467 -1.647 RESID 487 (V): CB 32.803 32.803 32.052 0.751 RESID 487 (V): H 8.786 8.786 8.632 0.154 RESID 488 (L): N 127.274 127.274 123.525 3.749 RESID 488 (L): HA 4.085 4.085 4.097 -0.012 RESID 488 (L): C 177.158 177.158 177.958 -0.800 RESID 488 (L): CA 56.906 56.906 57.989 -1.083 RESID 488 (L): CB 41.374 41.374 41.678 -0.304 RESID 488 (L): H 8.316 8.316 8.561 -0.245 RESID 489 (E): N 119.647 119.647 118.366 1.281 RESID 489 (E): HA 4.112 4.112 4.215 -0.103 RESID 489 (E): C 176.230 176.230 177.214 -0.984 RESID 489 (E): CA 57.015 57.015 57.378 -0.363 RESID 489 (E): CB 28.149 28.149 29.907 -1.758 RESID 489 (E): H 8.636 8.636 8.237 0.399 RESID 490 (G): N 108.819 108.819 106.853 1.966 RESID 490 (G): C 173.568 173.568 173.292 0.276 RESID 490 (G): CA 44.773 44.773 44.735 0.038 RESID 490 (G): H 8.160 8.160 7.694 0.466 RESID 491 (E): N 121.009 121.009 123.145 -2.136 RESID 491 (E): HA 4.323 4.323 4.258 0.065 RESID 491 (E): C 175.725 175.725 175.653 0.072 RESID 491 (E): CA 56.196 56.196 56.734 -0.538 RESID 491 (E): CB 30.865 30.865 29.426 1.439 RESID 491 (E): H 8.320 8.320 8.622 -0.302 RESID 492 (E): N 123.426 123.426 124.544 -1.118 RESID 492 (E): HA 5.054 5.054 5.164 -0.110 RESID 492 (E): C 175.930 175.930 176.289 -0.359 RESID 492 (E): CA 55.650 55.650 54.551 1.099 RESID 492 (E): CB 32.312 32.312 30.712 1.600 RESID 492 (E): H 8.594 8.594 8.538 0.056 RESID 493 (I): N 119.732 119.732 119.830 -0.098 RESID 493 (I): HA 4.788 4.788 4.702 0.086 RESID 493 (I): C 174.647 174.647 174.507 0.140 RESID 493 (I): CA 60.181 60.181 60.017 0.164 RESID 493 (I): CB 41.183 41.183 40.375 0.808 RESID 493 (I): H 8.523 8.523 8.281 0.242 RESID 494 (A): N 122.166 122.166 126.628 -4.462 RESID 494 (A): HA 5.521 5.521 4.909 0.612 RESID 494 (A): C 174.606 174.606 176.073 -1.467 RESID 494 (A): CA 51.528 51.528 50.383 1.145 RESID 494 (A): CB 22.239 22.239 21.041 1.198 RESID 494 (A): H 8.741 8.741 8.280 0.461 RESID 495 (Y): N 126.729 126.729 126.089 0.640 RESID 495 (Y): HA 3.094 3.094 3.376 -0.282 RESID 495 (Y): C 173.036 173.036 174.103 -1.067 RESID 495 (Y): CA 56.905 56.905 56.055 0.850 RESID 495 (Y): CB 40.269 40.269 38.119 2.150 RESID 495 (Y): H 8.462 8.462 8.511 -0.049 RESID 496 (K): N 128.108 128.108 127.945 0.163 RESID 496 (K): HA 4.822 4.822 4.088 0.734 RESID 496 (K): C 174.906 174.906 175.775 -0.869 RESID 496 (K): CA 53.739 53.739 54.799 -1.060 RESID 496 (K): CB 34.782 34.782 31.542 3.240 RESID 496 (K): H 7.010 7.010 7.605 -0.595 RESID 497 (F): N 125.299 125.299 124.144 1.155 RESID 497 (F): HA 3.932 3.932 3.954 -0.022 RESID 497 (F): C 177.990 177.990 175.855 2.135 RESID 497 (F): CA 59.007 59.007 58.354 0.653 RESID 497 (F): CB 40.981 40.981 39.850 1.131 RESID 497 (F): H 8.509 8.509 7.868 0.641 RESID 498 (T): N 116.191 116.191 112.048 4.143 RESID 498 (T): HA 4.417 4.417 4.734 -0.317 RESID 498 (T): CA 60.855 60.855 59.050 1.805 RESID 498 (T): CB 68.019 68.019 69.439 -1.420 RESID 498 (T): H 8.688 8.688 8.406 0.282 RESID 499 (P): HA 3.948 3.948 4.520 -0.572 RESID 499 (P): C 177.444 177.444 176.957 0.487 RESID 499 (P): CA 66.077 66.077 64.522 1.555 RESID 499 (P): CB 32.776 32.776 31.933 0.843 RESID 500 (K): N 113.552 113.552 115.416 -1.864 RESID 500 (K): HA 4.385 4.385 4.171 0.214 RESID 500 (K): C 176.325 176.325 176.689 -0.364 RESID 500 (K): CA 54.995 54.995 56.953 -1.958 RESID 500 (K): CB 31.793 31.793 31.877 -0.084 RESID 500 (K): H 8.016 8.016 7.934 0.082 RESID 501 (Y): N 121.860 121.860 121.111 0.749 RESID 501 (Y): HA 3.730 3.730 4.473 -0.743 RESID 501 (Y): C 174.838 174.838 174.014 0.824 RESID 501 (Y): CA 62.310 62.310 58.778 3.532 RESID 501 (Y): CB 38.781 38.781 40.007 -1.226 RESID 501 (Y): H 7.460 7.460 7.697 -0.237 RESID 502 (I): N 129.487 129.487 125.395 4.092 RESID 502 (I): HA 3.928 3.928 4.390 -0.462 RESID 502 (I): C 172.968 172.968 173.905 -0.937 RESID 502 (I): CA 59.308 59.308 59.417 -0.109 RESID 502 (I): CB 40.910 40.910 41.218 -0.308 RESID 502 (I): H 7.168 7.168 7.616 -0.448 RESID 503 (L): N 128.278 128.278 127.249 1.029 RESID 503 (L): HA 4.493 4.493 4.508 -0.015 RESID 503 (L): C 175.834 175.834 175.530 0.304 RESID 503 (L): CA 51.965 51.965 52.822 -0.857 RESID 503 (L): CB 42.548 42.548 44.242 -1.694 RESID 503 (L): H 8.483 8.483 8.601 -0.118 RESID 504 (R): N 129.589 129.589 122.774 6.815 RESID 504 (R): HA 3.743 3.743 4.530 -0.787 RESID 504 (R): C 175.233 175.233 175.743 -0.510 RESID 504 (R): CA 56.851 56.851 54.876 1.975 RESID 504 (R): CB 30.292 30.292 30.756 -0.464 RESID 504 (R): H 8.673 8.673 8.508 0.165 RESID 505 (A): N 123.205 123.205 125.026 -1.821 RESID 505 (A): HA 3.522 3.522 4.112 -0.590 RESID 505 (A): C 178.441 178.441 177.997 0.444 RESID 505 (A): CA 53.794 53.794 53.112 0.681 RESID 505 (A): CB 18.910 18.910 18.565 0.345 RESID 505 (A): H 8.564 8.564 8.210 0.354 RESID 506 (G): N 112.241 112.241 111.909 0.332 RESID 506 (G): C 174.278 174.278 174.605 -0.327 RESID 506 (G): CA 46.725 46.725 45.276 1.449 RESID 506 (G): H 7.381 7.381 8.727 -1.346 RESID 507 (Q): N 117.382 117.382 119.975 -2.593 RESID 507 (Q): HA 4.364 4.364 4.483 -0.119 RESID 507 (Q): C 173.937 173.937 175.378 -1.441 RESID 507 (Q): CA 54.558 54.558 54.919 -0.361 RESID 507 (Q): CB 30.073 30.073 29.691 0.382 RESID 507 (Q): H 7.996 7.996 7.530 0.466 RESID 508 (M): N 116.957 116.957 117.583 -0.626 RESID 508 (M): HA 5.388 5.388 4.691 0.697 RESID 508 (M): C 175.807 175.807 174.504 1.303 RESID 508 (M): CA 54.067 54.067 54.722 -0.655 RESID 508 (M): CB 37.198 37.198 35.523 1.675 RESID 508 (M): H 8.092 8.092 8.329 -0.237 RESID 509 (V): N 119.340 119.340 118.454 0.886 RESID 509 (V): HA 4.956 4.956 4.615 0.341 RESID 509 (V): C 172.217 172.217 173.937 -1.720 RESID 509 (V): CA 59.471 59.471 61.127 -1.656 RESID 509 (V): CB 33.676 33.676 36.775 -3.099 RESID 509 (V): H 8.534 8.534 8.146 0.388 RESID 510 (T): N 124.533 124.533 123.709 0.824 RESID 510 (T): HA 4.586 4.586 5.121 -0.535 RESID 510 (T): C 172.215 172.215 174.071 -1.856 RESID 510 (T): CA 62.119 62.119 61.592 0.527 RESID 510 (T): CB 69.407 69.407 69.955 -0.548 RESID 510 (T): H 8.301 8.301 8.889 -0.588 RESID 511 (V): N 127.002 127.002 127.687 -0.685 RESID 511 (V): HA 4.596 4.596 4.794 -0.198 RESID 511 (V): C 176.667 176.667 176.164 0.503 RESID 511 (V): CA 61.382 61.382 62.041 -0.659 RESID 511 (V): CB 30.945 30.945 31.753 -0.808 RESID 511 (V): H 8.796 8.796 8.682 0.114 RESID 512 (W): N 131.479 131.479 129.756 1.723 RESID 512 (W): HA 5.338 5.338 5.279 0.059 RESID 512 (W): C 176.885 176.885 175.802 1.083 RESID 512 (W): CA 56.442 56.442 57.823 -1.381 RESID 512 (W): CB 30.701 30.701 31.314 -0.613 RESID 512 (W): H 9.924 9.924 8.842 1.082 RESID 513 (A): N 123.954 123.954 120.570 3.384 RESID 513 (A): HA 4.308 4.308 4.830 -0.522 RESID 513 (A): C 178.140 178.140 178.025 0.115 RESID 513 (A): CA 52.211 52.211 50.399 1.812 RESID 513 (A): CB 18.745 18.745 20.631 -1.887 RESID 513 (A): H 9.048 9.048 8.832 0.216 RESID 514 (A): N 125.146 125.146 124.121 1.025 RESID 514 (A): HA 3.951 3.951 4.197 -0.246 RESID 514 (A): C 179.519 179.519 177.778 1.741 RESID 514 (A): CA 54.804 54.804 54.142 0.662 RESID 514 (A): CB 18.582 18.582 19.148 -0.565 RESID 514 (A): H 8.341 8.341 8.327 0.014 RESID 515 (G): N 103.388 103.388 103.547 -0.159 RESID 515 (G): C 174.674 174.674 174.557 0.117 RESID 515 (G): CA 45.878 45.878 44.146 1.732 RESID 515 (G): H 7.996 7.996 7.608 0.388 RESID 516 (A): N 120.140 120.140 122.656 -2.516 RESID 516 (A): HA 4.344 4.344 4.723 -0.379 RESID 516 (A): C 177.690 177.690 177.867 -0.177 RESID 516 (A): CA 53.139 53.139 51.960 1.179 RESID 516 (A): CB 20.547 20.547 19.525 1.022 RESID 516 (A): H 7.474 7.474 7.313 0.161 RESID 517 (G): N 105.720 105.720 107.579 -1.859 RESID 517 (G): C 173.650 173.650 174.438 -0.788 RESID 517 (G): CA 46.014 46.014 45.345 0.669 RESID 517 (G): H 7.779 7.779 8.234 -0.455 RESID 518 (V): N 121.537 121.537 118.019 3.518 RESID 518 (V): HA 3.585 3.585 4.207 -0.622 RESID 518 (V): C 174.851 174.851 174.343 0.508 RESID 518 (V): CA 61.274 61.274 60.751 0.523 RESID 518 (V): CB 33.376 33.376 33.581 -0.205 RESID 518 (V): H 7.499 7.499 7.731 -0.232 RESID 519 (A): N 128.295 128.295 128.530 -0.235 RESID 519 (A): HA 4.192 4.192 4.445 -0.253 RESID 519 (A): C 176.680 176.680 176.739 -0.059 RESID 519 (A): CA 51.283 51.283 51.277 0.006 RESID 519 (A): CB 19.292 19.292 19.601 -0.309 RESID 519 (A): H 7.960 7.960 8.130 -0.170 RESID 520 (H): N 122.643 122.643 123.355 -0.712 RESID 520 (H): HA 4.033 4.033 4.552 -0.519 RESID 520 (H): C 175.793 175.793 174.471 1.322 RESID 520 (H): CA 58.653 58.653 56.530 2.123 RESID 520 (H): CB 32.285 32.285 29.285 3.000 RESID 520 (H): H 8.394 8.394 8.813 -0.419 RESID 521 (S): N 121.247 121.247 123.635 -2.388 RESID 521 (S): HA 4.629 4.629 4.681 -0.052 RESID 521 (S): CA 55.843 55.843 55.964 -0.121 RESID 521 (S): CB 62.367 62.367 63.600 -1.233 RESID 521 (S): H 8.569 8.569 8.461 0.108 RESID 522 (P): HA 4.002 4.002 4.850 -0.848 RESID 522 (P): CA 62.244 62.244 62.237 0.007 RESID 522 (P): CB 30.931 30.931 31.453 -0.522 RESID 523 (P): HA 4.672 4.672 4.954 -0.282 RESID 523 (P): C 177.786 177.786 176.671 1.115 RESID 523 (P): CA 64.003 64.003 63.474 0.529 RESID 523 (P): CB 34.905 34.905 32.448 2.457 RESID 524 (S): N 117.212 117.212 117.038 0.174 RESID 524 (S): HA 4.678 4.678 4.690 -0.012 RESID 524 (S): C 174.851 174.851 174.592 0.259 RESID 524 (S): CA 61.874 61.874 60.052 1.822 RESID 524 (S): CB 64.057 64.057 64.138 -0.081 RESID 524 (S): H 8.463 8.463 7.680 0.783 RESID 525 (T): N 121.588 121.588 121.188 0.400 RESID 525 (T): HA 4.859 4.859 4.808 0.051 RESID 525 (T): C 172.094 172.094 173.196 -1.102 RESID 525 (T): CA 62.309 62.309 62.743 -0.434 RESID 525 (T): CB 70.281 70.281 67.776 2.505 RESID 525 (T): H 7.631 7.631 8.058 -0.427 RESID 526 (L): N 127.274 127.274 130.509 -3.235 RESID 526 (L): HA 5.131 5.131 4.867 0.264 RESID 526 (L): C 175.916 175.916 175.987 -0.071 RESID 526 (L): CA 52.075 52.075 54.213 -2.138 RESID 526 (L): CB 43.790 43.790 42.695 1.095 RESID 526 (L): H 8.977 8.977 8.194 0.783 RESID 527 (V): N 124.056 124.056 124.769 -0.713 RESID 527 (V): HA 4.869 4.869 4.434 0.435 RESID 527 (V): C 176.230 176.230 175.569 0.661 RESID 527 (V): CA 61.519 61.519 61.888 -0.368 RESID 527 (V): CB 33.704 33.704 32.045 1.659 RESID 527 (V): H 10.724 10.724 8.639 2.085 RESID 528 (W): N 132.586 132.586 132.039 0.547 RESID 528 (W): HA 4.965 4.965 4.244 0.721 RESID 528 (W): C 173.391 173.391 174.505 -1.114 RESID 528 (W): CA 53.303 53.303 55.083 -1.780 RESID 528 (W): CB 28.245 28.245 28.135 0.110 RESID 528 (W): H 9.400 9.400 9.009 0.391 RESID 529 (K): N 126.644 126.644 128.522 -1.878 RESID 529 (K): HA 3.839 3.839 4.182 -0.343 RESID 529 (K): C 177.581 177.581 177.226 0.355 RESID 529 (K): CA 58.543 58.543 57.190 1.353 RESID 529 (K): CB 32.176 32.176 32.794 -0.618 RESID 529 (K): H 8.153 8.153 7.962 0.191 RESID 530 (G): N 110.385 110.385 112.810 -2.425 RESID 530 (G): C 172.367 172.367 173.396 -1.029 RESID 530 (G): CA 45.278 45.278 44.692 0.586 RESID 530 (G): H 8.363 8.363 8.533 -0.170 RESID 531 (Q): N 121.162 121.162 121.022 0.140 RESID 531 (Q): HA 3.972 3.972 4.218 -0.246 RESID 531 (Q): CA 52.620 52.620 52.756 -0.136 RESID 531 (Q): CB 27.595 27.595 28.742 -1.147 RESID 531 (Q): H 6.815 6.815 7.134 -0.319 RESID 532 (S): N 122.728 122.728 122.638 0.090 RESID 532 (S): HA 3.866 3.866 4.356 -0.490 RESID 532 (S): C 174.537 174.537 175.613 -1.076 RESID 532 (S): CA 61.983 61.983 61.261 0.723 RESID 532 (S): CB 62.802 62.802 63.127 -0.325 RESID 532 (S): H 8.662 8.662 8.836 -0.174 RESID 533 (S): N 110.811 110.811 115.931 -5.120 RESID 533 (S): HA 4.240 4.240 4.847 -0.607 RESID 533 (S): C 174.087 174.087 173.544 0.543 RESID 533 (S): CA 56.633 56.633 57.358 -0.725 RESID 533 (S): CB 64.658 64.658 63.821 0.837 RESID 533 (S): H 7.134 7.134 7.656 -0.522 RESID 534 (W): N 126.133 126.133 121.557 4.576 RESID 534 (W): HA 4.098 4.098 4.091 0.007 RESID 534 (W): C 176.066 176.066 175.640 0.426 RESID 534 (W): CA 60.127 60.127 58.163 1.964 RESID 534 (W): CB 28.764 28.764 28.580 0.184 RESID 534 (W): H 9.764 9.764 7.746 2.018 RESID 535 (G): N 105.907 105.907 106.223 -0.316 RESID 535 (G): C 172.217 172.217 173.911 -1.694 RESID 535 (G): CA 44.240 44.240 44.905 -0.665 RESID 535 (G): H 8.095 8.095 7.624 0.471 RESID 536 (T): N 111.253 111.253 112.980 -1.727 RESID 536 (T): HA 3.859 3.859 4.166 -0.307 RESID 536 (T): C 172.872 172.872 174.383 -1.511 RESID 536 (T): CA 59.635 59.635 62.450 -2.814 RESID 536 (T): CB 70.526 70.526 69.110 1.416 RESID 536 (T): H 7.913 7.913 7.905 0.008 RESID 537 (G): N 107.712 107.712 111.294 -3.582 RESID 537 (G): C 172.709 172.709 173.406 -0.697 RESID 537 (G): CA 45.166 45.166 44.923 0.242 RESID 537 (G): H 7.533 7.533 7.874 -0.341 RESID 538 (E): N 118.864 118.864 118.575 0.289 RESID 538 (E): HA 4.136 4.136 4.187 -0.051 RESID 538 (E): C 176.353 176.353 175.302 1.051 RESID 538 (E): CA 58.352 58.352 58.132 0.220 RESID 538 (E): CB 30.156 30.156 30.013 0.143 RESID 538 (E): H 8.558 8.558 8.535 0.023 RESID 539 (S): N 110.419 110.419 109.797 0.622 RESID 539 (S): HA 4.963 4.963 4.772 0.191 RESID 539 (S): C 173.787 173.787 172.529 1.258 RESID 539 (S): CA 57.125 57.125 57.104 0.021 RESID 539 (S): CB 64.439 64.439 65.757 -1.318 RESID 539 (S): H 7.620 7.620 7.557 0.063 RESID 540 (F): N 118.778 118.778 115.647 3.131 RESID 540 (F): HA 5.081 5.081 5.292 -0.211 RESID 540 (F): C 176.052 176.052 173.594 2.458 RESID 540 (F): CA 56.789 56.789 56.913 -0.124 RESID 540 (F): CB 40.760 40.760 42.250 -1.490 RESID 540 (F): H 8.318 8.318 8.551 -0.233 RESID 542 (T): HA 5.468 5.468 4.827 0.641 RESID 542 (T): C 172.381 172.381 173.693 -1.312 RESID 542 (T): CA 61.818 61.818 62.633 -0.815 RESID 542 (T): CB 70.990 70.990 68.895 2.095 RESID 543 (V): N 124.771 124.771 127.727 -2.956 RESID 543 (V): HA 4.864 4.864 4.560 0.304 RESID 543 (V): C 173.132 173.132 174.341 -1.209 RESID 543 (V): CA 60.099 60.099 60.884 -0.785 RESID 543 (V): CB 36.433 36.433 33.849 2.583 RESID 543 (V): H 9.380 9.380 8.601 0.779 RESID 544 (L): N 128.789 128.789 127.750 1.039 RESID 544 (L): HA 5.320 5.320 5.110 0.210 RESID 544 (L): C 174.237 174.237 174.942 -0.705 RESID 544 (L): CA 53.193 53.193 53.685 -0.492 RESID 544 (L): CB 45.879 45.879 44.604 1.275 RESID 544 (L): H 8.948 8.948 8.507 0.441 RESID 545 (V): N 127.002 127.002 125.288 1.714 RESID 545 (V): HA 4.854 4.854 4.846 0.008 RESID 545 (V): C 175.206 175.206 174.332 0.874 RESID 545 (V): CA 59.334 59.334 59.824 -0.490 RESID 545 (V): CB 34.495 34.495 35.336 -0.841 RESID 545 (V): H 9.564 9.564 9.100 0.464 RESID 546 (N): N 121.179 121.179 119.632 1.547 RESID 546 (N): HA 2.897 2.897 4.376 -1.479 RESID 546 (N): C 176.885 176.885 175.441 1.444 RESID 546 (N): CA 50.409 50.409 51.389 -0.980 RESID 546 (N): CB 36.639 36.639 39.675 -3.036 RESID 546 (N): H 8.016 8.016 7.857 0.159 RESID 547 (A): N 119.834 119.834 122.101 -2.267 RESID 547 (A): HA 3.866 3.866 4.040 -0.174 RESID 547 (A): C 177.772 177.772 177.952 -0.180 RESID 547 (A): CA 54.504 54.504 54.496 0.008 RESID 547 (A): CB 18.200 18.200 18.415 -0.215 RESID 547 (A): H 6.444 6.444 8.304 -1.860 RESID 548 (D): N 115.646 115.646 117.036 -1.390 RESID 548 (D): HA 4.644 4.644 4.349 0.295 RESID 548 (D): C 176.052 176.052 177.605 -1.553 RESID 548 (D): CA 54.067 54.067 55.693 -1.626 RESID 548 (D): CB 41.674 41.674 41.455 0.220 RESID 548 (D): H 7.181 7.181 7.918 -0.737 RESID 549 (G): N 107.167 107.167 106.487 0.680 RESID 549 (G): C 173.841 173.841 173.547 0.294 RESID 549 (G): CA 45.455 45.455 44.855 0.600 RESID 549 (G): H 7.738 7.738 7.708 0.030 RESID 550 (E): N 121.196 121.196 120.198 0.998 RESID 550 (E): HA 4.112 4.112 4.209 -0.097 RESID 550 (E): C 175.588 175.588 175.709 -0.121 RESID 550 (E): CA 54.831 54.831 56.022 -1.191 RESID 550 (E): CB 29.937 29.937 30.065 -0.128 RESID 550 (E): H 7.587 7.587 7.682 -0.095 RESID 551 (E): N 123.886 123.886 124.005 -0.119 RESID 551 (E): HA 4.276 4.276 4.421 -0.145 RESID 551 (E): C 176.817 176.817 176.550 0.267 RESID 551 (E): CA 56.796 56.796 55.657 1.139 RESID 551 (E): CB 28.955 28.955 29.062 -0.107 RESID 551 (E): H 8.697 8.697 8.630 0.067 RESID 552 (V): N 120.055 120.055 119.347 0.708 RESID 552 (V): HA 4.364 4.364 3.920 0.444 RESID 552 (V): C 175.998 175.998 175.224 0.774 RESID 552 (V): CA 61.655 61.655 62.793 -1.138 RESID 552 (V): CB 33.049 33.049 31.714 1.335 RESID 552 (V): H 8.845 8.845 8.150 0.695 RESID 553 (A): N 122.098 122.098 119.950 2.148 RESID 553 (A): HA 4.890 4.890 4.581 0.309 RESID 553 (A): C 175.261 175.261 174.590 0.671 RESID 553 (A): CA 52.757 52.757 51.960 0.797 RESID 553 (A): CB 22.267 22.267 21.780 0.487 RESID 553 (A): H 7.788 7.788 7.511 0.277 RESID 554 (M): N 118.217 118.217 120.837 -2.620 RESID 554 (M): HA 5.286 5.286 4.979 0.307 RESID 554 (M): C 174.428 174.428 174.746 -0.318 RESID 554 (M): CA 55.104 55.104 55.790 -0.686 RESID 554 (M): CB 35.342 35.342 35.648 -0.306 RESID 554 (M): H 8.693 8.693 8.473 0.220 RESID 555 (R): N 122.132 122.132 127.637 -5.505 RESID 555 (R): HA 4.900 4.900 4.760 0.140 RESID 555 (R): CA 56.388 56.388 54.201 2.187 RESID 555 (R): CB 34.378 34.378 30.363 4.015 RESID 555 (R): H 8.919 8.919 8.831 0.088 RESID 556 (T): HA 4.685 4.685 4.457 0.228 RESID 556 (T): C 172.436 172.436 174.189 -1.753 RESID 556 (T): CA 61.382 61.382 62.753 -1.371 RESID 556 (T): CB 70.444 70.444 68.488 1.956 RESID 557 (V): N 124.976 124.976 123.674 1.302 RESID 557 (V): HA 4.146 4.146 4.385 -0.239 RESID 557 (V): C 173.937 173.937 174.462 -0.525 RESID 557 (V): CA 61.109 61.109 60.111 0.998 RESID 557 (V): CB 33.759 33.759 33.169 0.590 RESID 557 (V): H 8.127 8.127 8.004 0.123 RESID 558 (K): N 125.384 125.384 122.460 2.924 RESID 558 (K): HA 4.706 4.706 4.598 0.107 RESID 558 (K): C 175.534 175.534 176.159 -0.625 RESID 558 (K): CA 54.886 54.886 53.635 1.251 RESID 558 (K): CB 34.673 34.673 35.128 -0.455 RESID 558 (K): H 8.289 8.289 8.278 0.011 RESID 559 (K): N 124.005 124.005 122.775 1.230 RESID 559 (K): HA 4.310 4.310 4.218 0.092 RESID 559 (K): C 176.571 176.571 176.172 0.399 RESID 559 (K): CA 56.742 56.742 57.259 -0.517 RESID 559 (K): CB 33.362 33.362 31.401 1.961 RESID 559 (K): H 8.461 8.461 8.421 0.040 RESID 560 (S): N 117.195 117.195 120.667 -3.472 RESID 560 (S): HA 4.384 4.384 4.422 -0.038 RESID 560 (S): C 174.565 174.565 173.752 0.813 RESID 560 (S): CA 58.434 58.434 58.157 0.277 RESID 560 (S): CB 63.812 63.812 63.335 0.477 RESID 560 (S): H 8.465 8.465 8.140 0.325 RESID 561 (S): N 118.149 118.149 116.172 1.977 RESID 561 (S): HA 4.412 4.412 4.298 0.114 RESID 561 (S): C 174.456 174.456 173.640 0.816 RESID 561 (S): CA 58.489 58.489 58.547 -0.058 RESID 561 (S): CB 63.811 63.811 63.504 0.307 RESID 561 (S): H 8.336 8.336 8.217 0.119 RESID 562 (V): N 121.332 121.332 124.582 -3.250 RESID 562 (V): HA 4.035 4.035 3.996 0.039 RESID 562 (V): C 176.066 176.066 174.960 1.106 RESID 562 (V): CA 62.446 62.446 61.853 0.593 RESID 562 (V): CB 32.394 32.394 31.060 1.334 RESID 562 (V): H 7.982 7.982 8.406 -0.424 RESID 563 (M): N 124.022 124.022 124.792 -0.770 RESID 563 (M): HA 4.385 4.385 4.497 -0.112 RESID 563 (M): C 176.039 176.039 176.262 -0.223 RESID 563 (M): CA 55.350 55.350 55.510 -0.160 RESID 563 (M): CB 32.503 32.503 31.123 1.380 RESID 563 (M): H 8.295 8.295 7.915 0.380 RESID 564 (R): N 122.677 122.677 123.191 -0.514 RESID 564 (R): HA 4.262 4.262 3.915 0.347 RESID 564 (R): C 176.298 176.298 176.984 -0.686 RESID 564 (R): CA 56.087 56.087 56.974 -0.887 RESID 564 (R): CB 30.702 30.702 29.421 1.281 RESID 564 (R): H 8.295 8.295 8.693 -0.398 RESID 565 (E): N 121.945 121.945 116.570 5.375 RESID 565 (E): HA 4.160 4.160 3.827 0.333 RESID 565 (E): C 176.080 176.080 175.782 0.298 RESID 565 (E): CA 56.906 56.906 58.200 -1.294 RESID 565 (E): CB 29.774 29.774 28.946 0.828 RESID 565 (E): H 8.470 8.470 8.792 -0.322 RESID 566 (N): N 118.761 118.761 121.114 -2.353 RESID 566 (N): HA 4.617 4.617 4.594 0.023 RESID 566 (N): C 175.315 175.315 176.104 -0.789 RESID 566 (N): CA 53.193 53.193 53.643 -0.450 RESID 566 (N): CB 38.836 38.836 38.638 0.198 RESID 566 (N): H 8.341 8.341 8.144 0.197 RESID 567 (E): N 121.349 121.349 126.924 -5.575 RESID 567 (E): HA 4.152 4.152 4.207 -0.055 RESID 567 (E): C 176.243 176.243 176.180 0.063 RESID 567 (E): CA 56.906 56.906 57.214 -0.308 RESID 567 (E): CB 29.992 29.992 30.317 -0.325 RESID 567 (E): H 8.349 8.349 8.430 -0.081 RESID 568 (N): N 118.761 118.761 117.146 1.615 RESID 568 (N): HA 4.712 4.712 4.512 0.200 RESID 568 (N): C 174.551 174.551 174.271 0.280 RESID 568 (N): CA 53.193 53.193 53.690 -0.497 RESID 568 (N): CB 39.327 39.327 38.693 0.634 RESID 568 (N): H 8.397 8.397 8.269 0.128 N HA C CA CB H RESID 451 (S): -3.293 0.190 -1.493 0.998 1.948 -0.022 RESID 452 (G): -5.865 ----- -1.409 -0.631 ----- -0.112 RESID 453 (S): -0.175 0.108 -0.982 -2.053 0.562 0.539 RESID 454 (V): 0.849 0.640 -0.757 -1.183 0.074 -0.285 RESID 455 (S): -3.238 -0.187 0.541 -0.926 -0.259 0.323 RESID 456 (I): -5.418 0.200 -0.793 -0.945 -0.142 -0.506 RESID 457 (E): 1.804 -0.064 -1.922 -2.524 -0.251 -0.204 RESID 458 (E): -0.290 -0.444 -0.037 1.748 -1.267 -0.534 RESID 459 (I): 1.329 -0.369 -1.201 1.775 -0.503 -0.147 RESID 460 (D): -2.353 -0.034 2.213 0.174 1.586 -1.026 RESID 461 (L): 13.993 -0.405 0.986 1.994 -0.947 1.170 RESID 462 (E): -2.341 -0.250 0.864 0.236 -1.029 -0.410 RESID 463 (G): -2.137 ----- 0.737 1.093 ----- -0.911 RESID 464 (K): 2.042 -0.085 2.372 3.004 -1.324 1.337 RESID 465 (F): -3.356 0.610 1.713 0.506 0.411 -0.608 RESID 466 (V): -1.061 -0.250 -1.864 1.468 3.139 -0.790 RESID 467 (Q): -1.360 0.805 -0.006 -0.716 5.963 0.098 RESID 468 (L): -4.471 0.793 -0.591 -1.481 1.132 0.212 RESID 469 (K): -0.113 0.303 -0.758 -0.569 1.532 -0.139 RESID 470 (N): -0.846 0.049 -0.424 -1.554 -2.148 -0.372 RESID 471 (N): -0.917 -0.240 0.432 0.985 -0.864 -0.184 RESID 472 (S): -0.564 0.232 -1.871 -0.959 1.530 0.345 RESID 473 (D): -6.145 -0.060 -0.683 -1.949 -1.008 -0.466 RESID 474 (K): 1.913 0.079 0.006 -0.543 1.438 0.993 RESID 475 (D): 3.767 -0.555 -1.219 0.463 -0.176 0.233 RESID 476 (Q): -4.733 0.043 -1.078 -1.534 1.496 -0.345 RESID 477 (S): -0.155 -0.002 0.573 0.189 0.202 0.004 RESID 478 (L): 1.416 -1.628 -0.401 -2.008 -1.396 0.253 RESID 479 (G): -3.044 ----- 1.522 2.288 ----- -0.660 RESID 480 (N): -2.578 -0.343 -0.609 1.743 -1.584 -1.183 RESID 481 (W): 4.175 -0.170 -0.172 0.331 -2.168 1.072 RESID 482 (R): 1.282 0.595 1.281 -1.264 0.873 -0.040 RESID 483 (I): -4.438 -0.006 -0.308 -0.116 1.665 0.408 RESID 484 (K): -3.524 0.382 -0.697 -1.702 0.964 1.166 RESID 485 (R): 2.006 0.469 0.100 -2.245 ----- 0.621 RESID 486 (Q): -1.818 -0.106 0.163 0.294 0.375 0.168 RESID 487 (V): 1.104 0.073 -2.285 -1.647 0.751 0.154 RESID 488 (L): 3.749 -0.012 -0.800 -1.083 -0.304 -0.245 RESID 489 (E): 1.281 -0.103 -0.984 -0.363 -1.758 0.399 RESID 490 (G): 1.966 ----- 0.276 0.038 ----- 0.466 RESID 491 (E): -2.136 0.065 0.072 -0.538 1.439 -0.302 RESID 492 (E): -1.118 -0.110 -0.359 1.099 1.600 0.056 RESID 493 (I): -0.098 0.086 0.140 0.164 0.808 0.242 RESID 494 (A): -4.462 0.612 -1.467 1.145 1.198 0.461 RESID 495 (Y): 0.640 -0.282 -1.067 0.850 2.150 -0.049 RESID 496 (K): 0.163 0.734 -0.869 -1.060 3.240 -0.595 RESID 497 (F): 1.155 -0.022 2.135 0.653 1.131 0.641 RESID 498 (T): 4.143 -0.317 ----- 1.805 -1.420 0.282 RESID 499 (P): ----- -0.572 0.487 1.555 0.843 ----- RESID 500 (K): -1.864 0.214 -0.364 -1.958 -0.084 0.082 RESID 501 (Y): 0.749 -0.743 0.824 3.532 -1.226 -0.237 RESID 502 (I): 4.092 -0.462 -0.937 -0.109 -0.308 -0.448 RESID 503 (L): 1.029 -0.015 0.304 -0.857 -1.694 -0.118 RESID 504 (R): 6.815 -0.787 -0.510 1.975 -0.464 0.165 RESID 505 (A): -1.821 -0.590 0.444 0.681 0.345 0.354 RESID 506 (G): 0.332 ----- -0.327 1.449 ----- -1.346 RESID 507 (Q): -2.593 -0.119 -1.441 -0.361 0.382 0.466 RESID 508 (M): -0.626 0.697 1.303 -0.655 1.675 -0.237 RESID 509 (V): 0.886 0.341 -1.720 -1.656 -3.099 0.388 RESID 510 (T): 0.824 -0.535 -1.856 0.527 -0.548 -0.588 RESID 511 (V): -0.685 -0.198 0.503 -0.659 -0.808 0.114 RESID 512 (W): 1.723 0.059 1.083 -1.381 -0.613 1.082 RESID 513 (A): 3.384 -0.522 0.115 1.812 -1.887 0.216 RESID 514 (A): 1.025 -0.246 1.741 0.662 -0.565 0.014 RESID 515 (G): -0.159 ----- 0.117 1.732 ----- 0.388 RESID 516 (A): -2.516 -0.379 -0.177 1.179 1.022 0.161 RESID 517 (G): -1.859 ----- -0.788 0.669 ----- -0.455 RESID 518 (V): 3.518 -0.622 0.508 0.523 -0.205 -0.232 RESID 519 (A): -0.235 -0.253 -0.059 0.006 -0.309 -0.170 RESID 520 (H): -0.712 -0.519 1.322 2.123 3.000 -0.419 RESID 521 (S): -2.388 -0.052 ----- -0.121 -1.233 0.108 RESID 522 (P): ----- -0.848 ----- 0.007 -0.522 ----- RESID 523 (P): ----- -0.282 1.115 0.529 2.457 ----- RESID 524 (S): 0.174 -0.012 0.259 1.822 -0.081 0.783 RESID 525 (T): 0.400 0.051 -1.102 -0.434 2.505 -0.427 RESID 526 (L): -3.235 0.264 -0.071 -2.138 1.095 0.783 RESID 527 (V): -0.713 0.435 0.661 -0.368 1.659 2.085 RESID 528 (W): 0.547 0.721 -1.114 -1.780 0.110 0.391 RESID 529 (K): -1.878 -0.343 0.355 1.353 -0.618 0.191 RESID 530 (G): -2.425 ----- -1.029 0.586 ----- -0.170 RESID 531 (Q): 0.140 -0.246 ----- -0.136 -1.147 -0.319 RESID 532 (S): 0.090 -0.490 -1.076 0.723 -0.325 -0.174 RESID 533 (S): -5.120 -0.607 0.543 -0.725 0.837 -0.522 RESID 534 (W): 4.576 0.007 0.426 1.964 0.184 2.018 RESID 535 (G): -0.316 ----- -1.694 -0.665 ----- 0.471 RESID 536 (T): -1.727 -0.307 -1.511 -2.814 1.416 0.008 RESID 537 (G): -3.582 ----- -0.697 0.242 ----- -0.341 RESID 538 (E): 0.289 -0.051 1.051 0.220 0.143 0.023 RESID 539 (S): 0.622 0.191 1.258 0.021 -1.318 0.063 RESID 540 (F): 3.131 -0.211 2.458 -0.124 -1.490 -0.233 RESID 542 (T): ----- 0.641 -1.312 -0.815 2.095 ----- RESID 543 (V): -2.956 0.304 -1.209 -0.785 2.583 0.779 RESID 544 (L): 1.039 0.210 -0.705 -0.492 1.275 0.441 RESID 545 (V): 1.714 0.008 0.874 -0.490 -0.841 0.464 RESID 546 (N): 1.547 -1.479 1.444 -0.980 -3.036 0.159 RESID 547 (A): -2.267 -0.174 -0.180 0.008 -0.215 -1.860 RESID 548 (D): -1.390 0.295 -1.553 -1.626 0.220 -0.737 RESID 549 (G): 0.680 ----- 0.294 0.600 ----- 0.030 RESID 550 (E): 0.998 -0.097 -0.121 -1.191 -0.128 -0.095 RESID 551 (E): -0.119 -0.145 0.267 1.139 -0.107 0.067 RESID 552 (V): 0.708 0.444 0.774 -1.138 1.335 0.695 RESID 553 (A): 2.148 0.309 0.671 0.797 0.487 0.277 RESID 554 (M): -2.620 0.307 -0.318 -0.686 -0.306 0.220 RESID 555 (R): -5.505 0.140 ----- 2.187 4.015 0.088 RESID 556 (T): ----- 0.228 -1.753 -1.371 1.956 ----- RESID 557 (V): 1.302 -0.239 -0.525 0.998 0.590 0.123 RESID 558 (K): 2.924 0.107 -0.625 1.251 -0.455 0.011 RESID 559 (K): 1.230 0.092 0.399 -0.517 1.961 0.040 RESID 560 (S): -3.472 -0.038 0.813 0.277 0.477 0.325 RESID 561 (S): 1.977 0.114 0.816 -0.058 0.307 0.119 RESID 562 (V): -3.250 0.039 1.106 0.593 1.334 -0.424 RESID 563 (M): -0.770 -0.112 -0.223 -0.160 1.380 0.380 RESID 564 (R): -0.514 0.347 -0.686 -0.887 1.281 -0.398 RESID 565 (E): 5.375 0.333 0.298 -1.294 0.828 -0.322 RESID 566 (N): -2.353 0.023 -0.789 -0.450 0.198 0.197 RESID 567 (E): -5.575 -0.055 0.063 -0.308 -0.325 -0.081 RESID 568 (N): 1.615 0.200 0.280 -0.497 0.634 0.128 DATA CS_STAT_INFO N RMS: 2.919 ppm Count: 113 Average Difference: 0.299 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 129 Average Difference: 0.013 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 113 Average Difference: 0.096 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 118 Average Difference: 0.011 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 106 Average Difference: -0.327 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 113 Average Difference: -0.054 +/- 0.579 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 128.071 -2.891 RESID 450 (A): HA 4.706 4.706 4.338 0.368 RESID 450 (A): C 177.226 177.226 177.865 -0.639 RESID 450 (A): CA 52.757 52.757 51.891 0.866 RESID 450 (A): CB 20.411 20.411 19.140 1.271 RESID 450 (A): H 8.484 8.484 8.562 -0.078 RESID 451 (S): N 115.714 115.714 121.632 -5.918 RESID 451 (S): HA 4.513 4.513 4.476 0.036 RESID 451 (S): C 174.742 174.742 175.504 -0.762 RESID 451 (S): CA 58.516 58.516 58.199 0.317 RESID 451 (S): CB 64.159 64.159 61.515 2.644 RESID 451 (S): H 8.487 8.487 8.306 0.181 RESID 452 (G): N 111.509 111.509 114.180 -2.671 RESID 452 (G): C 174.401 174.401 174.271 0.130 RESID 452 (G): CA 45.059 45.059 46.777 -1.718 RESID 452 (G): H 8.198 8.198 8.445 -0.247 RESID 453 (S): N 116.191 116.191 113.724 2.467 RESID 453 (S): HA 4.364 4.364 4.530 -0.166 RESID 453 (S): C 173.432 173.432 173.250 0.182 RESID 453 (S): CA 59.744 59.744 58.567 1.177 RESID 453 (S): CB 64.335 64.335 64.804 -0.469 RESID 453 (S): H 8.494 8.494 8.141 0.353 RESID 454 (V): N 121.656 121.656 123.415 -1.759 RESID 454 (V): HA 5.035 5.035 4.410 0.625 RESID 454 (V): C 174.606 174.606 175.067 -0.461 RESID 454 (V): CA 61.055 61.055 61.697 -0.642 RESID 454 (V): CB 32.503 32.503 33.329 -0.826 RESID 454 (V): H 7.830 7.830 7.764 0.066 RESID 455 (S): N 119.323 119.323 114.945 4.378 RESID 455 (S): HA 4.672 4.672 4.871 -0.199 RESID 455 (S): C 174.426 174.426 172.967 1.459 RESID 455 (S): CA 55.268 55.268 56.543 -1.275 RESID 455 (S): CB 65.162 65.162 64.956 0.206 RESID 455 (S): H 9.065 9.065 8.543 0.522 RESID 456 (I): N 119.468 119.468 126.125 -6.657 RESID 456 (I): HA 4.180 4.180 4.164 0.016 RESID 456 (I): C 175.506 175.506 175.752 -0.246 RESID 456 (I): CA 61.328 61.328 62.307 -0.979 RESID 456 (I): CB 37.962 37.962 36.820 1.142 RESID 456 (I): H 8.295 8.295 8.790 -0.495 RESID 457 (E): N 129.726 129.726 129.313 0.413 RESID 457 (E): HA 4.228 4.228 4.198 0.030 RESID 457 (E): C 175.179 175.179 176.484 -1.305 RESID 457 (E): CA 55.432 55.432 57.999 -2.567 RESID 457 (E): CB 30.142 30.142 30.658 -0.516 RESID 457 (E): H 8.393 8.393 8.290 0.103 RESID 458 (E): N 117.076 117.076 116.877 0.199 RESID 458 (E): HA 4.168 4.168 4.556 -0.388 RESID 458 (E): C 174.701 174.701 174.505 0.196 RESID 458 (E): CA 56.906 56.906 55.116 1.790 RESID 458 (E): CB 31.848 31.848 33.353 -1.505 RESID 458 (E): H 7.489 7.489 8.007 -0.518 RESID 459 (I): N 122.183 122.183 119.931 2.252 RESID 459 (I): HA 3.764 3.764 3.789 -0.025 RESID 459 (I): C 174.169 174.169 174.413 -0.244 RESID 459 (I): CA 59.526 59.526 59.495 0.031 RESID 459 (I): CB 40.309 40.309 41.501 -1.192 RESID 459 (I): H 8.126 8.126 8.300 -0.174 RESID 460 (D): N 123.205 123.205 124.255 -1.050 RESID 460 (D): HA 4.183 4.183 4.538 -0.355 RESID 460 (D): C 178.318 178.318 176.556 1.762 RESID 460 (D): CA 53.930 53.930 53.230 0.700 RESID 460 (D): CB 42.807 42.807 42.562 0.245 RESID 460 (D): H 6.704 6.704 7.472 -0.768 RESID 461 (L): N 128.551 128.551 115.926 12.625 RESID 461 (L): HA 4.064 4.064 4.135 -0.071 RESID 461 (L): C 177.513 177.513 177.791 -0.278 RESID 461 (L): CA 57.124 57.124 56.803 0.321 RESID 461 (L): CB 41.237 41.237 41.632 -0.395 RESID 461 (L): H 9.012 9.012 8.412 0.600 RESID 462 (E): N 115.101 115.101 117.305 -2.204 RESID 462 (E): HA 4.283 4.283 4.315 -0.032 RESID 462 (E): C 177.062 177.062 176.803 0.259 RESID 462 (E): CA 55.759 55.759 57.406 -1.647 RESID 462 (E): CB 29.569 29.569 30.459 -0.890 RESID 462 (E): H 7.588 7.588 7.858 -0.270 RESID 463 (G): N 106.299 106.299 106.301 -0.002 RESID 463 (G): C 174.824 174.824 175.063 -0.239 RESID 463 (G): CA 46.806 46.806 45.139 1.667 RESID 463 (G): H 7.372 7.372 7.831 -0.459 RESID 464 (K): N 118.744 118.744 119.873 -1.129 RESID 464 (K): HA 4.562 4.562 4.569 -0.007 RESID 464 (K): C 177.076 177.076 175.238 1.838 RESID 464 (K): CA 59.963 59.963 57.326 2.637 RESID 464 (K): CB 33.111 33.111 34.152 -1.041 RESID 464 (K): H 9.547 9.547 8.406 1.141 RESID 465 (F): N 109.125 109.125 114.619 -5.494 RESID 465 (F): HA 5.514 5.514 5.321 0.193 RESID 465 (F): C 174.183 174.183 173.031 1.152 RESID 465 (F): CA 56.632 56.632 55.747 0.885 RESID 465 (F): CB 40.599 40.599 41.262 -0.663 RESID 465 (F): H 6.740 6.740 8.110 -1.370 RESID 466 (V): N 119.579 119.579 119.925 -0.346 RESID 466 (V): HA 3.709 3.709 3.958 -0.249 RESID 466 (V): C 172.668 172.668 174.098 -1.430 RESID 466 (V): CA 62.692 62.692 61.148 1.544 RESID 466 (V): CB 36.215 36.215 34.448 1.767 RESID 466 (V): H 7.628 7.628 8.565 -0.937 RESID 467 (Q): N 126.831 126.831 128.413 -1.582 RESID 467 (Q): HA 5.449 5.449 4.780 0.669 RESID 467 (Q): C 174.797 174.797 174.124 0.673 RESID 467 (Q): CA 54.121 54.121 54.784 -0.663 RESID 467 (Q): CB 34.623 34.623 29.440 5.183 RESID 467 (Q): H 8.392 8.392 8.546 -0.154 RESID 468 (L): N 123.018 123.018 129.261 -6.243 RESID 468 (L): HA 5.422 5.422 4.799 0.623 RESID 468 (L): C 175.588 175.588 174.313 1.275 RESID 468 (L): CA 52.702 52.702 54.441 -1.739 RESID 468 (L): CB 45.046 45.046 45.723 -0.677 RESID 468 (L): H 9.103 9.103 8.913 0.190 RESID 469 (K): N 118.983 118.983 126.794 -7.811 RESID 469 (K): HA 4.852 4.852 4.887 -0.035 RESID 469 (K): C 173.309 173.309 174.764 -1.455 RESID 469 (K): CA 54.994 54.994 53.879 1.115 RESID 469 (K): CB 38.246 38.246 35.411 2.835 RESID 469 (K): H 8.496 8.496 8.715 -0.219 RESID 470 (N): N 121.758 121.758 124.784 -3.026 RESID 470 (N): HA 4.788 4.788 4.629 0.159 RESID 470 (N): C 174.496 174.496 175.084 -0.588 RESID 470 (N): CA 51.119 51.119 52.612 -1.493 RESID 470 (N): CB 37.559 37.559 38.934 -1.375 RESID 470 (N): H 8.283 8.283 8.751 -0.468 RESID 471 (N): N 122.422 122.422 124.262 -1.840 RESID 471 (N): HA 4.588 4.588 4.725 -0.137 RESID 471 (N): C 174.810 174.810 175.278 -0.468 RESID 471 (N): CA 53.985 53.985 54.222 -0.237 RESID 471 (N): CB 39.600 39.600 39.132 0.468 RESID 471 (N): H 8.681 8.681 8.420 0.261 RESID 472 (S): N 116.446 116.446 116.745 -0.299 RESID 472 (S): HA 4.719 4.719 4.464 0.255 RESID 472 (S): C 172.804 172.804 174.156 -1.352 RESID 472 (S): CA 57.288 57.288 58.976 -1.688 RESID 472 (S): CB 66.241 66.241 63.992 2.248 RESID 472 (S): H 8.370 8.370 7.709 0.661 RESID 473 (D): N 117.706 117.706 120.720 -3.014 RESID 473 (D): HA 4.474 4.474 4.566 -0.092 RESID 473 (D): C 175.343 175.343 175.177 0.166 RESID 473 (D): CA 53.521 53.521 55.410 -1.889 RESID 473 (D): CB 40.322 40.322 40.822 -0.500 RESID 473 (D): H 8.254 8.254 8.686 -0.432 RESID 474 (K): N 120.209 120.209 117.878 2.331 RESID 474 (K): HA 4.569 4.569 4.532 0.037 RESID 474 (K): C 175.397 175.397 174.545 0.852 RESID 474 (K): CA 54.012 54.012 54.305 -0.293 RESID 474 (K): CB 35.383 35.383 34.613 0.770 RESID 474 (K): H 8.305 8.305 7.288 1.017 RESID 475 (D): N 124.993 124.993 120.598 4.395 RESID 475 (D): HA 3.975 3.975 4.623 -0.648 RESID 475 (D): C 174.810 174.810 176.102 -1.292 RESID 475 (D): CA 54.995 54.995 54.401 0.593 RESID 475 (D): CB 40.364 40.364 40.565 -0.201 RESID 475 (D): H 8.722 8.722 8.422 0.300 RESID 476 (Q): N 120.549 120.549 125.374 -4.825 RESID 476 (Q): HA 4.436 4.436 4.393 0.043 RESID 476 (Q): C 174.019 174.019 174.980 -0.961 RESID 476 (Q): CA 53.138 53.138 54.580 -1.442 RESID 476 (Q): CB 31.466 31.466 29.721 1.745 RESID 476 (Q): H 7.878 7.878 8.234 -0.356 RESID 477 (S): N 121.537 121.537 121.134 0.403 RESID 477 (S): HA 4.229 4.229 4.257 -0.028 RESID 477 (S): C 174.565 174.565 173.921 0.644 RESID 477 (S): CA 58.706 58.706 58.670 0.036 RESID 477 (S): CB 62.965 62.965 62.829 0.136 RESID 477 (S): H 8.748 8.748 8.651 0.097 RESID 478 (L): N 127.751 127.751 125.651 2.100 RESID 478 (L): HA 2.631 2.631 4.177 -1.546 RESID 478 (L): C 176.789 176.789 178.263 -1.474 RESID 478 (L): CA 52.102 52.102 54.067 -1.965 RESID 478 (L): CB 42.343 42.343 43.765 -1.422 RESID 478 (L): H 7.856 7.856 7.635 0.221 RESID 479 (G): N 107.525 107.525 105.598 1.927 RESID 479 (G): C 176.653 176.653 175.268 1.385 RESID 479 (G): CA 48.062 48.062 45.870 2.192 RESID 479 (G): H 7.728 7.728 8.652 -0.924 RESID 480 (N): N 117.059 117.059 119.753 -2.694 RESID 480 (N): HA 4.255 4.255 4.594 -0.339 RESID 480 (N): C 174.961 174.961 175.632 -0.671 RESID 480 (N): CA 56.360 56.360 53.822 2.538 RESID 480 (N): CB 37.416 37.416 38.787 -1.371 RESID 480 (N): H 7.552 7.552 8.500 -0.948 RESID 481 (W): N 122.166 122.166 119.405 2.761 RESID 481 (W): HA 4.477 4.477 4.797 -0.320 RESID 481 (W): C 175.575 175.575 175.619 -0.044 RESID 481 (W): CA 58.762 58.762 58.407 0.355 RESID 481 (W): CB 28.041 28.041 29.779 -1.738 RESID 481 (W): H 8.914 8.914 7.893 1.021 RESID 482 (R): N 116.480 116.480 118.229 -1.749 RESID 482 (R): HA 5.968 5.968 5.418 0.550 RESID 482 (R): C 175.807 175.807 174.927 0.880 RESID 482 (R): CA 54.121 54.121 54.861 -0.740 RESID 482 (R): CB 35.124 35.124 34.058 1.066 RESID 482 (R): H 9.147 9.147 9.071 0.076 RESID 483 (I): N 119.579 119.579 125.055 -5.476 RESID 483 (I): HA 4.985 4.985 4.889 0.096 RESID 483 (I): C 175.670 175.670 175.787 -0.117 RESID 483 (I): CA 60.400 60.400 60.869 -0.469 RESID 483 (I): CB 40.227 40.227 38.486 1.742 RESID 483 (I): H 9.000 9.000 8.769 0.231 RESID 484 (K): N 124.737 124.737 128.375 -3.638 RESID 484 (K): HA 5.463 5.463 5.145 0.318 RESID 484 (K): C 175.575 175.575 176.249 -0.674 RESID 484 (K): CA 54.613 54.613 56.422 -1.810 RESID 484 (K): CB 35.041 35.041 33.873 1.168 RESID 484 (K): H 9.678 9.678 8.831 0.847 RESID 485 (R): N 124.090 124.090 121.492 2.598 RESID 485 (R): HA 5.525 5.525 5.100 0.425 RESID 485 (R): C 174.155 174.155 174.342 -0.187 RESID 485 (R): CA 53.903 53.903 55.303 -1.400 RESID 485 (R): H 9.314 9.314 8.920 0.394 RESID 486 (Q): N 126.576 126.576 125.853 0.723 RESID 486 (Q): HA 4.842 4.842 5.542 -0.700 RESID 486 (Q): C 174.991 174.991 174.606 0.385 RESID 486 (Q): CA 54.831 54.831 54.382 0.449 RESID 486 (Q): CB 31.465 31.465 31.617 -0.152 RESID 486 (Q): H 8.831 8.831 8.572 0.259 RESID 487 (V): N 126.712 126.712 124.702 2.010 RESID 487 (V): HA 4.266 4.266 4.438 -0.172 RESID 487 (V): C 175.916 175.916 178.084 -2.168 RESID 487 (V): CA 61.820 61.820 61.464 0.356 RESID 487 (V): CB 32.803 32.803 32.446 0.357 RESID 487 (V): H 8.786 8.786 8.860 -0.074 RESID 488 (L): N 127.274 127.274 124.502 2.772 RESID 488 (L): HA 4.085 4.085 4.151 -0.066 RESID 488 (L): C 177.158 177.158 178.159 -1.001 RESID 488 (L): CA 56.906 56.906 58.024 -1.118 RESID 488 (L): CB 41.374 41.374 41.425 -0.051 RESID 488 (L): H 8.316 8.316 8.491 -0.175 RESID 489 (E): N 119.647 119.647 119.431 0.216 RESID 489 (E): HA 4.112 4.112 4.184 -0.072 RESID 489 (E): C 176.230 176.230 177.514 -1.284 RESID 489 (E): CA 57.015 57.015 56.823 0.192 RESID 489 (E): CB 28.149 28.149 29.343 -1.194 RESID 489 (E): H 8.636 8.636 8.245 0.391 RESID 490 (G): N 108.819 108.819 107.103 1.716 RESID 490 (G): C 173.568 173.568 173.660 -0.092 RESID 490 (G): CA 44.773 44.773 45.009 -0.236 RESID 490 (G): H 8.160 8.160 7.905 0.255 RESID 491 (E): N 121.009 121.009 121.432 -0.423 RESID 491 (E): HA 4.323 4.323 4.315 0.008 RESID 491 (E): C 175.725 175.725 175.330 0.395 RESID 491 (E): CA 56.196 56.196 56.082 0.114 RESID 491 (E): CB 30.865 30.865 29.765 1.101 RESID 491 (E): H 8.320 8.320 8.198 0.122 RESID 492 (E): N 123.426 123.426 124.063 -0.637 RESID 492 (E): HA 5.054 5.054 5.277 -0.223 RESID 492 (E): C 175.930 175.930 175.903 0.027 RESID 492 (E): CA 55.650 55.650 55.115 0.535 RESID 492 (E): CB 32.312 32.312 30.797 1.515 RESID 492 (E): H 8.594 8.594 8.675 -0.081 RESID 493 (I): N 119.732 119.732 118.344 1.388 RESID 493 (I): HA 4.788 4.788 4.847 -0.059 RESID 493 (I): C 174.647 174.647 173.777 0.870 RESID 493 (I): CA 60.181 60.181 59.263 0.918 RESID 493 (I): CB 41.183 41.183 42.376 -1.193 RESID 493 (I): H 8.523 8.523 8.401 0.122 RESID 494 (A): N 122.166 122.166 122.610 -0.444 RESID 494 (A): HA 5.521 5.521 5.033 0.488 RESID 494 (A): C 174.606 174.606 175.601 -0.995 RESID 494 (A): CA 51.528 51.528 51.380 0.148 RESID 494 (A): CB 22.239 22.239 21.897 0.342 RESID 494 (A): H 8.741 8.741 8.192 0.549 RESID 495 (Y): N 126.729 126.729 125.213 1.516 RESID 495 (Y): HA 3.094 3.094 2.983 0.111 RESID 495 (Y): C 173.036 173.036 173.765 -0.729 RESID 495 (Y): CA 56.905 56.905 56.146 0.759 RESID 495 (Y): CB 40.269 40.269 38.283 1.986 RESID 495 (Y): H 8.462 8.462 8.256 0.206 RESID 496 (K): N 128.108 128.108 127.418 0.690 RESID 496 (K): HA 4.822 4.822 4.250 0.572 RESID 496 (K): C 174.906 174.906 174.923 -0.017 RESID 496 (K): CA 53.739 53.739 54.989 -1.250 RESID 496 (K): CB 34.782 34.782 32.591 2.191 RESID 496 (K): H 7.010 7.010 7.259 -0.249 RESID 497 (F): N 125.299 125.299 124.015 1.284 RESID 497 (F): HA 3.932 3.932 3.935 -0.003 RESID 497 (F): C 177.990 177.990 175.969 2.021 RESID 497 (F): CA 59.007 59.007 59.039 -0.032 RESID 497 (F): CB 40.981 40.981 39.821 1.160 RESID 497 (F): H 8.509 8.509 8.216 0.293 RESID 498 (T): N 116.191 116.191 112.886 3.305 RESID 498 (T): HA 4.417 4.417 4.688 -0.271 RESID 498 (T): CA 60.855 60.855 59.560 1.295 RESID 498 (T): CB 68.019 68.019 69.158 -1.139 RESID 498 (T): H 8.688 8.688 8.616 0.072 RESID 499 (P): HA 3.948 3.948 4.472 -0.524 RESID 499 (P): C 177.444 177.444 176.924 0.520 RESID 499 (P): CA 66.077 66.077 64.855 1.222 RESID 499 (P): CB 32.776 32.776 32.110 0.666 RESID 500 (K): N 113.552 113.552 116.234 -2.682 RESID 500 (K): HA 4.385 4.385 4.167 0.218 RESID 500 (K): C 176.325 176.325 176.743 -0.418 RESID 500 (K): CA 54.995 54.995 56.832 -1.837 RESID 500 (K): CB 31.793 31.793 31.721 0.072 RESID 500 (K): H 8.016 8.016 7.913 0.103 RESID 501 (Y): N 121.860 121.860 121.855 0.005 RESID 501 (Y): HA 3.730 3.730 4.390 -0.660 RESID 501 (Y): C 174.838 174.838 173.962 0.876 RESID 501 (Y): CA 62.310 62.310 59.278 3.032 RESID 501 (Y): CB 38.781 38.781 39.106 -0.325 RESID 501 (Y): H 7.460 7.460 7.777 -0.317 RESID 502 (I): N 129.487 129.487 127.657 1.830 RESID 502 (I): HA 3.928 3.928 4.294 -0.366 RESID 502 (I): C 172.968 172.968 174.211 -1.243 RESID 502 (I): CA 59.308 59.308 59.468 -0.160 RESID 502 (I): CB 40.910 40.910 39.714 1.196 RESID 502 (I): H 7.168 7.168 7.922 -0.754 RESID 503 (L): N 128.278 128.278 129.398 -1.120 RESID 503 (L): HA 4.493 4.493 4.243 0.250 RESID 503 (L): C 175.834 175.834 175.646 0.188 RESID 503 (L): CA 51.965 51.965 54.274 -2.309 RESID 503 (L): CB 42.548 42.548 43.230 -0.682 RESID 503 (L): H 8.483 8.483 8.287 0.196 RESID 504 (R): N 129.589 129.589 123.767 5.822 RESID 504 (R): HA 3.743 3.743 4.428 -0.685 RESID 504 (R): C 175.233 175.233 175.903 -0.670 RESID 504 (R): CA 56.851 56.851 55.511 1.340 RESID 504 (R): CB 30.292 30.292 30.674 -0.382 RESID 504 (R): H 8.673 8.673 8.418 0.255 RESID 505 (A): N 123.205 123.205 124.752 -1.547 RESID 505 (A): HA 3.522 3.522 4.207 -0.685 RESID 505 (A): C 178.441 178.441 178.075 0.366 RESID 505 (A): CA 53.794 53.794 53.013 0.781 RESID 505 (A): CB 18.910 18.910 18.252 0.658 RESID 505 (A): H 8.564 8.564 8.139 0.425 RESID 506 (G): N 112.241 112.241 113.163 -0.922 RESID 506 (G): C 174.278 174.278 174.268 0.010 RESID 506 (G): CA 46.725 46.725 45.209 1.516 RESID 506 (G): H 7.381 7.381 8.583 -1.202 RESID 507 (Q): N 117.382 117.382 118.665 -1.283 RESID 507 (Q): HA 4.364 4.364 4.713 -0.349 RESID 507 (Q): C 173.937 173.937 174.477 -0.540 RESID 507 (Q): CA 54.558 54.558 53.866 0.692 RESID 507 (Q): CB 30.073 30.073 30.616 -0.543 RESID 507 (Q): H 7.996 7.996 7.748 0.248 RESID 508 (M): N 116.957 116.957 115.142 1.815 RESID 508 (M): HA 5.388 5.388 5.233 0.155 RESID 508 (M): C 175.807 175.807 174.537 1.270 RESID 508 (M): CA 54.067 54.067 53.790 0.277 RESID 508 (M): CB 37.198 37.198 36.210 0.988 RESID 508 (M): H 8.092 8.092 8.303 -0.211 RESID 509 (V): N 119.340 119.340 120.710 -1.370 RESID 509 (V): HA 4.956 4.956 4.746 0.210 RESID 509 (V): C 172.217 172.217 174.598 -2.381 RESID 509 (V): CA 59.471 59.471 60.117 -0.646 RESID 509 (V): CB 33.676 33.676 34.445 -0.769 RESID 509 (V): H 8.534 8.534 8.964 -0.430 RESID 510 (T): N 124.533 124.533 126.144 -1.611 RESID 510 (T): HA 4.586 4.586 4.834 -0.248 RESID 510 (T): C 172.215 172.215 174.197 -1.982 RESID 510 (T): CA 62.119 62.119 62.143 -0.024 RESID 510 (T): CB 69.407 69.407 68.722 0.684 RESID 510 (T): H 8.301 8.301 8.979 -0.678 RESID 511 (V): N 127.002 127.002 127.943 -0.941 RESID 511 (V): HA 4.596 4.596 4.324 0.272 RESID 511 (V): C 176.667 176.667 175.922 0.745 RESID 511 (V): CA 61.382 61.382 62.245 -0.862 RESID 511 (V): CB 30.945 30.945 31.246 -0.301 RESID 511 (V): H 8.796 8.796 8.678 0.118 RESID 512 (W): N 131.479 131.479 129.258 2.221 RESID 512 (W): HA 5.338 5.338 5.354 -0.016 RESID 512 (W): C 176.885 176.885 175.906 0.979 RESID 512 (W): CA 56.442 56.442 57.504 -1.062 RESID 512 (W): CB 30.701 30.701 30.768 -0.067 RESID 512 (W): H 9.924 9.924 9.358 0.566 RESID 513 (A): N 123.954 123.954 121.036 2.918 RESID 513 (A): HA 4.308 4.308 4.778 -0.470 RESID 513 (A): C 178.140 178.140 178.437 -0.297 RESID 513 (A): CA 52.211 52.211 50.635 1.576 RESID 513 (A): CB 18.745 18.745 20.385 -1.640 RESID 513 (A): H 9.048 9.048 8.857 0.191 RESID 514 (A): N 125.146 125.146 122.860 2.286 RESID 514 (A): HA 3.951 3.951 4.085 -0.134 RESID 514 (A): C 179.519 179.519 178.972 0.547 RESID 514 (A): CA 54.804 54.804 55.011 -0.207 RESID 514 (A): CB 18.582 18.582 18.949 -0.367 RESID 514 (A): H 8.341 8.341 8.248 0.093 RESID 515 (G): N 103.388 103.388 103.963 -0.575 RESID 515 (G): C 174.674 174.674 174.498 0.176 RESID 515 (G): CA 45.878 45.878 44.648 1.230 RESID 515 (G): H 7.996 7.996 7.926 0.070 RESID 516 (A): N 120.140 120.140 123.169 -3.029 RESID 516 (A): HA 4.344 4.344 4.561 -0.217 RESID 516 (A): C 177.690 177.690 177.973 -0.283 RESID 516 (A): CA 53.139 53.139 52.437 0.702 RESID 516 (A): CB 20.547 20.547 19.350 1.197 RESID 516 (A): H 7.474 7.474 7.402 0.072 RESID 517 (G): N 105.720 105.720 107.899 -2.179 RESID 517 (G): C 173.650 173.650 174.127 -0.477 RESID 517 (G): CA 46.014 46.014 45.328 0.686 RESID 517 (G): H 7.779 7.779 8.040 -0.261 RESID 518 (V): N 121.537 121.537 118.046 3.491 RESID 518 (V): HA 3.585 3.585 4.156 -0.571 RESID 518 (V): C 174.851 174.851 174.769 0.082 RESID 518 (V): CA 61.274 61.274 60.602 0.672 RESID 518 (V): CB 33.376 33.376 33.157 0.219 RESID 518 (V): H 7.499 7.499 7.707 -0.208 RESID 519 (A): N 128.295 128.295 129.512 -1.217 RESID 519 (A): HA 4.192 4.192 4.332 -0.140 RESID 519 (A): C 176.680 176.680 176.790 -0.110 RESID 519 (A): CA 51.283 51.283 51.768 -0.485 RESID 519 (A): CB 19.292 19.292 19.230 0.062 RESID 519 (A): H 7.960 7.960 8.277 -0.317 RESID 520 (H): N 122.643 122.643 124.487 -1.844 RESID 520 (H): HA 4.033 4.033 4.380 -0.347 RESID 520 (H): C 175.793 175.793 174.345 1.448 RESID 520 (H): CA 58.653 58.653 56.321 2.333 RESID 520 (H): CB 32.285 32.285 29.745 2.540 RESID 520 (H): H 8.394 8.394 8.884 -0.490 RESID 521 (S): N 121.247 121.247 123.511 -2.264 RESID 521 (S): HA 4.629 4.629 4.702 -0.073 RESID 521 (S): CA 55.843 55.843 55.961 -0.118 RESID 521 (S): CB 62.367 62.367 63.573 -1.206 RESID 521 (S): H 8.569 8.569 8.326 0.243 RESID 522 (P): HA 4.002 4.002 4.849 -0.847 RESID 522 (P): CA 62.244 62.244 62.390 -0.146 RESID 522 (P): CB 30.931 30.931 31.330 -0.399 RESID 523 (P): HA 4.672 4.672 4.732 -0.060 RESID 523 (P): C 177.786 177.786 178.143 -0.357 RESID 523 (P): CA 64.003 64.003 63.910 0.093 RESID 523 (P): CB 34.905 34.905 32.283 2.622 RESID 524 (S): N 117.212 117.212 116.797 0.415 RESID 524 (S): HA 4.678 4.678 4.416 0.262 RESID 524 (S): C 174.851 174.851 174.374 0.477 RESID 524 (S): CA 61.874 61.874 60.718 1.156 RESID 524 (S): CB 64.057 64.057 63.662 0.395 RESID 524 (S): H 8.463 8.463 8.006 0.457 RESID 525 (T): N 121.588 121.588 119.310 2.278 RESID 525 (T): HA 4.859 4.859 4.980 -0.121 RESID 525 (T): C 172.094 172.094 173.368 -1.274 RESID 525 (T): CA 62.309 62.309 62.374 -0.065 RESID 525 (T): CB 70.281 70.281 69.087 1.194 RESID 525 (T): H 7.631 7.631 7.943 -0.312 RESID 526 (L): N 127.274 127.274 129.888 -2.614 RESID 526 (L): HA 5.131 5.131 5.043 0.088 RESID 526 (L): C 175.916 175.916 175.414 0.502 RESID 526 (L): CA 52.075 52.075 54.137 -2.062 RESID 526 (L): CB 43.790 43.790 44.275 -0.485 RESID 526 (L): H 8.977 8.977 8.603 0.374 RESID 527 (V): N 124.056 124.056 120.377 3.679 RESID 527 (V): HA 4.869 4.869 4.660 0.209 RESID 527 (V): C 176.230 176.230 175.165 1.065 RESID 527 (V): CA 61.519 61.519 60.994 0.525 RESID 527 (V): CB 33.704 33.704 33.593 0.111 RESID 527 (V): H 10.724 10.724 8.174 2.550 RESID 528 (W): N 132.586 132.586 131.305 1.281 RESID 528 (W): HA 4.965 4.965 4.337 0.628 RESID 528 (W): C 173.391 173.391 174.414 -1.023 RESID 528 (W): CA 53.303 53.303 54.698 -1.395 RESID 528 (W): CB 28.245 28.245 28.239 0.006 RESID 528 (W): H 9.400 9.400 8.965 0.435 RESID 529 (K): N 126.644 126.644 128.845 -2.201 RESID 529 (K): HA 3.839 3.839 4.151 -0.312 RESID 529 (K): C 177.581 177.581 176.956 0.625 RESID 529 (K): CA 58.543 58.543 56.940 1.603 RESID 529 (K): CB 32.176 32.176 32.321 -0.145 RESID 529 (K): H 8.153 8.153 7.968 0.185 RESID 530 (G): N 110.385 110.385 113.886 -3.501 RESID 530 (G): C 172.367 172.367 173.373 -1.006 RESID 530 (G): CA 45.278 45.278 44.640 0.638 RESID 530 (G): H 8.363 8.363 8.541 -0.178 RESID 531 (Q): N 121.162 121.162 121.379 -0.217 RESID 531 (Q): HA 3.972 3.972 4.342 -0.370 RESID 531 (Q): CA 52.620 52.620 53.460 -0.840 RESID 531 (Q): CB 27.595 27.595 28.989 -1.395 RESID 531 (Q): H 6.815 6.815 7.062 -0.247 RESID 532 (S): N 122.728 122.728 122.081 0.647 RESID 532 (S): HA 3.866 3.866 4.322 -0.456 RESID 532 (S): C 174.537 174.537 176.021 -1.484 RESID 532 (S): CA 61.983 61.983 60.940 1.043 RESID 532 (S): CB 62.802 62.802 63.111 -0.309 RESID 532 (S): H 8.662 8.662 8.751 -0.089 RESID 533 (S): N 110.811 110.811 116.842 -6.031 RESID 533 (S): HA 4.240 4.240 4.440 -0.200 RESID 533 (S): C 174.087 174.087 174.158 -0.071 RESID 533 (S): CA 56.633 56.633 59.717 -3.084 RESID 533 (S): CB 64.658 64.658 63.154 1.504 RESID 533 (S): H 7.134 7.134 7.799 -0.665 RESID 534 (W): N 126.133 126.133 119.099 7.034 RESID 534 (W): HA 4.098 4.098 4.287 -0.189 RESID 534 (W): C 176.066 176.066 175.914 0.152 RESID 534 (W): CA 60.127 60.127 57.330 2.797 RESID 534 (W): CB 28.764 28.764 29.149 -0.385 RESID 534 (W): H 9.764 9.764 8.039 1.725 RESID 535 (G): N 105.907 105.907 104.849 1.058 RESID 535 (G): C 172.217 172.217 173.745 -1.528 RESID 535 (G): CA 44.240 44.240 44.897 -0.657 RESID 535 (G): H 8.095 8.095 8.317 -0.222 RESID 536 (T): N 111.253 111.253 112.265 -1.012 RESID 536 (T): HA 3.859 3.859 4.008 -0.149 RESID 536 (T): C 172.872 172.872 173.813 -0.941 RESID 536 (T): CA 59.635 59.635 61.120 -1.485 RESID 536 (T): CB 70.526 70.526 69.790 0.736 RESID 536 (T): H 7.913 7.913 7.566 0.347 RESID 537 (G): N 107.712 107.712 109.174 -1.462 RESID 537 (G): C 172.709 172.709 173.053 -0.344 RESID 537 (G): CA 45.166 45.166 45.323 -0.157 RESID 537 (G): H 7.533 7.533 7.514 0.019 RESID 538 (E): N 118.864 118.864 118.834 0.030 RESID 538 (E): HA 4.136 4.136 4.337 -0.201 RESID 538 (E): C 176.353 176.353 175.524 0.829 RESID 538 (E): CA 58.352 58.352 57.718 0.635 RESID 538 (E): CB 30.156 30.156 30.397 -0.241 RESID 538 (E): H 8.558 8.558 8.620 -0.062 RESID 539 (S): N 110.419 110.419 112.880 -2.461 RESID 539 (S): HA 4.963 4.963 4.714 0.249 RESID 539 (S): C 173.787 173.787 172.561 1.226 RESID 539 (S): CA 57.125 57.125 57.873 -0.748 RESID 539 (S): CB 64.439 64.439 64.944 -0.505 RESID 539 (S): H 7.620 7.620 7.788 -0.169 RESID 540 (F): N 118.778 118.778 119.794 -1.016 RESID 540 (F): HA 5.081 5.081 5.319 -0.238 RESID 540 (F): C 176.052 176.052 173.711 2.341 RESID 540 (F): CA 56.789 56.789 56.346 0.443 RESID 540 (F): CB 40.760 40.760 42.092 -1.332 RESID 540 (F): H 8.318 8.318 8.825 -0.507 RESID 542 (T): HA 5.468 5.468 4.996 0.472 RESID 542 (T): C 172.381 172.381 173.657 -1.276 RESID 542 (T): CA 61.818 61.818 63.142 -1.325 RESID 542 (T): CB 70.990 70.990 70.115 0.875 RESID 543 (V): N 124.771 124.771 125.585 -0.814 RESID 543 (V): HA 4.864 4.864 4.533 0.331 RESID 543 (V): C 173.132 173.132 173.845 -0.713 RESID 543 (V): CA 60.099 60.099 61.373 -1.274 RESID 543 (V): CB 36.433 36.433 35.391 1.042 RESID 543 (V): H 9.380 9.380 8.958 0.422 RESID 544 (L): N 128.789 128.789 128.583 0.206 RESID 544 (L): HA 5.320 5.320 4.853 0.467 RESID 544 (L): C 174.237 174.237 175.218 -0.981 RESID 544 (L): CA 53.193 53.193 54.187 -0.994 RESID 544 (L): CB 45.879 45.879 44.112 1.767 RESID 544 (L): H 8.948 8.948 8.312 0.636 RESID 545 (V): N 127.002 127.002 126.064 0.938 RESID 545 (V): HA 4.854 4.854 4.656 0.198 RESID 545 (V): C 175.206 175.206 175.085 0.121 RESID 545 (V): CA 59.334 59.334 59.769 -0.435 RESID 545 (V): CB 34.495 34.495 34.280 0.215 RESID 545 (V): H 9.564 9.564 8.755 0.809 RESID 546 (N): N 121.179 121.179 124.257 -3.078 RESID 546 (N): HA 2.897 2.897 3.455 -0.558 RESID 546 (N): C 176.885 176.885 175.789 1.096 RESID 546 (N): CA 50.409 50.409 50.420 -0.011 RESID 546 (N): CB 36.639 36.639 39.309 -2.670 RESID 546 (N): H 8.016 8.016 7.862 0.154 RESID 547 (A): N 119.834 119.834 121.131 -1.297 RESID 547 (A): HA 3.866 3.866 4.118 -0.252 RESID 547 (A): C 177.772 177.772 178.030 -0.258 RESID 547 (A): CA 54.504 54.504 54.078 0.426 RESID 547 (A): CB 18.200 18.200 18.419 -0.219 RESID 547 (A): H 6.444 6.444 8.009 -1.565 RESID 548 (D): N 115.646 115.646 117.561 -1.915 RESID 548 (D): HA 4.644 4.644 4.379 0.265 RESID 548 (D): C 176.052 176.052 177.431 -1.379 RESID 548 (D): CA 54.067 54.067 55.557 -1.490 RESID 548 (D): CB 41.674 41.674 41.356 0.318 RESID 548 (D): H 7.181 7.181 8.052 -0.871 RESID 549 (G): N 107.167 107.167 106.690 0.477 RESID 549 (G): C 173.841 173.841 173.884 -0.043 RESID 549 (G): CA 45.455 45.455 44.578 0.877 RESID 549 (G): H 7.738 7.738 7.614 0.124 RESID 550 (E): N 121.196 121.196 120.662 0.534 RESID 550 (E): HA 4.112 4.112 4.311 -0.199 RESID 550 (E): C 175.588 175.588 175.329 0.259 RESID 550 (E): CA 54.831 54.831 55.485 -0.654 RESID 550 (E): CB 29.937 29.937 30.533 -0.596 RESID 550 (E): H 7.587 7.587 7.616 -0.029 RESID 551 (E): N 123.886 123.886 122.751 1.135 RESID 551 (E): HA 4.276 4.276 4.390 -0.114 RESID 551 (E): C 176.817 176.817 176.614 0.203 RESID 551 (E): CA 56.796 56.796 56.616 0.180 RESID 551 (E): CB 28.955 28.955 29.245 -0.290 RESID 551 (E): H 8.697 8.697 8.654 0.043 RESID 552 (V): N 120.055 120.055 119.289 0.766 RESID 552 (V): HA 4.364 4.364 4.163 0.201 RESID 552 (V): C 175.998 175.998 175.249 0.749 RESID 552 (V): CA 61.655 61.655 62.291 -0.636 RESID 552 (V): CB 33.049 33.049 32.479 0.570 RESID 552 (V): H 8.845 8.845 8.342 0.503 RESID 553 (A): N 122.098 122.098 120.982 1.116 RESID 553 (A): HA 4.890 4.890 4.686 0.204 RESID 553 (A): C 175.261 175.261 175.250 0.011 RESID 553 (A): CA 52.757 52.757 50.989 1.768 RESID 553 (A): CB 22.267 22.267 22.121 0.146 RESID 553 (A): H 7.788 7.788 7.651 0.137 RESID 554 (M): N 118.217 118.217 120.352 -2.135 RESID 554 (M): HA 5.286 5.286 4.997 0.289 RESID 554 (M): C 174.428 174.428 174.175 0.253 RESID 554 (M): CA 55.104 55.104 55.743 -0.639 RESID 554 (M): CB 35.342 35.342 35.694 -0.352 RESID 554 (M): H 8.693 8.693 8.578 0.115 RESID 555 (R): N 122.132 122.132 127.542 -5.410 RESID 555 (R): HA 4.900 4.900 4.763 0.137 RESID 555 (R): CA 56.388 56.388 54.980 1.407 RESID 555 (R): CB 34.378 34.378 33.374 1.004 RESID 555 (R): H 8.919 8.919 8.775 0.144 RESID 556 (T): HA 4.685 4.685 4.155 0.530 RESID 556 (T): C 172.436 172.436 173.624 -1.188 RESID 556 (T): CA 61.382 61.382 63.819 -2.437 RESID 556 (T): CB 70.444 70.444 69.281 1.163 RESID 557 (V): N 124.976 124.976 126.227 -1.251 RESID 557 (V): HA 4.146 4.146 4.322 -0.176 RESID 557 (V): C 173.937 173.937 172.895 1.042 RESID 557 (V): CA 61.109 61.109 59.700 1.409 RESID 557 (V): CB 33.759 33.759 34.097 -0.338 RESID 557 (V): H 8.127 8.127 8.029 0.098 RESID 558 (K): N 125.384 125.384 123.898 1.486 RESID 558 (K): HA 4.706 4.706 4.356 0.350 RESID 558 (K): C 175.534 175.534 174.269 1.265 RESID 558 (K): CA 54.886 54.886 54.279 0.607 RESID 558 (K): CB 34.673 34.673 35.099 -0.425 RESID 558 (K): H 8.289 8.289 7.844 0.445 RESID 559 (K): N 124.005 124.005 124.437 -0.432 RESID 559 (K): HA 4.310 4.310 4.056 0.254 RESID 559 (K): C 176.571 176.571 175.540 1.031 RESID 559 (K): CA 56.742 56.742 57.829 -1.087 RESID 559 (K): CB 33.362 33.362 32.409 0.953 RESID 559 (K): H 8.461 8.461 8.163 0.298 RESID 560 (S): N 117.195 117.195 122.371 -5.176 RESID 560 (S): HA 4.384 4.384 4.665 -0.281 RESID 560 (S): C 174.565 174.565 173.271 1.294 RESID 560 (S): CA 58.434 58.434 57.866 0.568 RESID 560 (S): CB 63.812 63.812 63.191 0.621 RESID 560 (S): H 8.465 8.465 8.574 -0.109 RESID 561 (S): N 118.149 118.149 116.274 1.875 RESID 561 (S): HA 4.412 4.412 4.160 0.252 RESID 561 (S): C 174.456 174.456 173.435 1.021 RESID 561 (S): CA 58.489 58.489 59.085 -0.596 RESID 561 (S): CB 63.811 63.811 63.252 0.559 RESID 561 (S): H 8.336 8.336 8.007 0.329 RESID 562 (V): N 121.332 121.332 117.171 4.161 RESID 562 (V): HA 4.035 4.035 3.773 0.262 RESID 562 (V): C 176.066 176.066 174.993 1.073 RESID 562 (V): CA 62.446 62.446 63.363 -0.917 RESID 562 (V): CB 32.394 32.394 31.218 1.176 RESID 562 (V): H 7.982 7.982 8.185 -0.203 RESID 563 (M): N 124.022 124.022 120.188 3.834 RESID 563 (M): HA 4.385 4.385 4.438 -0.053 RESID 563 (M): C 176.039 176.039 176.343 -0.304 RESID 563 (M): CA 55.350 55.350 53.761 1.589 RESID 563 (M): CB 32.503 32.503 32.351 0.152 RESID 563 (M): H 8.295 8.295 7.822 0.473 RESID 564 (R): N 122.677 122.677 123.586 -0.909 RESID 564 (R): HA 4.262 4.262 4.427 -0.165 RESID 564 (R): C 176.298 176.298 176.538 -0.240 RESID 564 (R): CA 56.087 56.087 54.438 1.649 RESID 564 (R): CB 30.702 30.702 30.017 0.685 RESID 564 (R): H 8.295 8.295 8.626 -0.331 RESID 565 (E): N 121.945 121.945 126.367 -4.422 RESID 565 (E): HA 4.160 4.160 4.340 -0.180 RESID 565 (E): C 176.080 176.080 176.433 -0.353 RESID 565 (E): CA 56.906 56.906 56.633 0.272 RESID 565 (E): CB 29.774 29.774 28.150 1.624 RESID 565 (E): H 8.470 8.470 8.959 -0.489 RESID 566 (N): N 118.761 118.761 120.608 -1.847 RESID 566 (N): HA 4.617 4.617 4.587 0.030 RESID 566 (N): C 175.315 175.315 175.960 -0.645 RESID 566 (N): CA 53.193 53.193 54.441 -1.248 RESID 566 (N): CB 38.836 38.836 38.836 -0.000 RESID 566 (N): H 8.341 8.341 8.168 0.173 RESID 567 (E): N 121.349 121.349 118.272 3.077 RESID 567 (E): HA 4.152 4.152 4.158 -0.006 RESID 567 (E): C 176.243 176.243 176.443 -0.200 RESID 567 (E): CA 56.906 56.906 57.775 -0.869 RESID 567 (E): CB 29.992 29.992 29.627 0.365 RESID 567 (E): H 8.349 8.349 8.571 -0.222 RESID 568 (N): N 118.761 118.761 116.942 1.819 RESID 568 (N): HA 4.712 4.712 4.893 -0.181 RESID 568 (N): C 174.551 174.551 173.736 0.815 RESID 568 (N): CA 53.193 53.193 52.656 0.537 RESID 568 (N): CB 39.327 39.327 41.866 -2.539 RESID 568 (N): H 8.397 8.397 7.672 0.725 N HA C CA CB H RESID 451 (S): -5.918 0.036 -0.762 0.317 2.644 0.181 RESID 452 (G): -2.671 ----- 0.130 -1.718 ----- -0.247 RESID 453 (S): 2.467 -0.166 0.182 1.177 -0.469 0.353 RESID 454 (V): -1.759 0.625 -0.461 -0.642 -0.826 0.066 RESID 455 (S): 4.378 -0.199 1.459 -1.275 0.206 0.522 RESID 456 (I): -6.657 0.016 -0.246 -0.979 1.142 -0.495 RESID 457 (E): 0.413 0.030 -1.305 -2.567 -0.516 0.103 RESID 458 (E): 0.199 -0.388 0.196 1.790 -1.505 -0.518 RESID 459 (I): 2.252 -0.025 -0.244 0.031 -1.192 -0.174 RESID 460 (D): -1.050 -0.355 1.762 0.700 0.245 -0.768 RESID 461 (L): 12.625 -0.071 -0.278 0.321 -0.395 0.600 RESID 462 (E): -2.204 -0.032 0.259 -1.647 -0.890 -0.270 RESID 463 (G): -0.002 ----- -0.239 1.667 ----- -0.459 RESID 464 (K): -1.129 -0.007 1.838 2.637 -1.041 1.141 RESID 465 (F): -5.494 0.193 1.152 0.885 -0.663 -1.370 RESID 466 (V): -0.346 -0.249 -1.430 1.544 1.767 -0.937 RESID 467 (Q): -1.582 0.669 0.673 -0.663 5.183 -0.154 RESID 468 (L): -6.243 0.623 1.275 -1.739 -0.677 0.190 RESID 469 (K): -7.811 -0.035 -1.455 1.115 2.835 -0.219 RESID 470 (N): -3.026 0.159 -0.588 -1.493 -1.375 -0.468 RESID 471 (N): -1.840 -0.137 -0.468 -0.237 0.468 0.261 RESID 472 (S): -0.299 0.255 -1.352 -1.688 2.248 0.661 RESID 473 (D): -3.014 -0.092 0.166 -1.889 -0.500 -0.432 RESID 474 (K): 2.331 0.037 0.852 -0.293 0.770 1.017 RESID 475 (D): 4.395 -0.648 -1.292 0.593 -0.201 0.300 RESID 476 (Q): -4.825 0.043 -0.961 -1.442 1.745 -0.356 RESID 477 (S): 0.403 -0.028 0.644 0.036 0.136 0.097 RESID 478 (L): 2.100 -1.546 -1.474 -1.965 -1.422 0.221 RESID 479 (G): 1.927 ----- 1.385 2.192 ----- -0.924 RESID 480 (N): -2.694 -0.339 -0.671 2.538 -1.371 -0.948 RESID 481 (W): 2.761 -0.320 -0.044 0.355 -1.738 1.021 RESID 482 (R): -1.749 0.550 0.880 -0.740 1.066 0.076 RESID 483 (I): -5.476 0.096 -0.117 -0.469 1.742 0.231 RESID 484 (K): -3.638 0.318 -0.674 -1.810 1.168 0.847 RESID 485 (R): 2.598 0.425 -0.187 -1.400 ----- 0.394 RESID 486 (Q): 0.723 -0.700 0.385 0.449 -0.152 0.259 RESID 487 (V): 2.010 -0.172 -2.168 0.356 0.357 -0.074 RESID 488 (L): 2.772 -0.066 -1.001 -1.118 -0.051 -0.175 RESID 489 (E): 0.216 -0.072 -1.284 0.192 -1.194 0.391 RESID 490 (G): 1.716 ----- -0.092 -0.236 ----- 0.255 RESID 491 (E): -0.423 0.008 0.395 0.114 1.101 0.122 RESID 492 (E): -0.637 -0.223 0.027 0.535 1.515 -0.081 RESID 493 (I): 1.388 -0.059 0.870 0.918 -1.193 0.122 RESID 494 (A): -0.444 0.488 -0.995 0.148 0.342 0.549 RESID 495 (Y): 1.516 0.111 -0.729 0.759 1.986 0.206 RESID 496 (K): 0.690 0.572 -0.017 -1.250 2.191 -0.249 RESID 497 (F): 1.284 -0.003 2.021 -0.032 1.160 0.293 RESID 498 (T): 3.305 -0.271 ----- 1.295 -1.139 0.072 RESID 499 (P): ----- -0.524 0.520 1.222 0.666 ----- RESID 500 (K): -2.682 0.218 -0.418 -1.837 0.072 0.103 RESID 501 (Y): 0.005 -0.660 0.876 3.032 -0.325 -0.317 RESID 502 (I): 1.830 -0.366 -1.243 -0.160 1.196 -0.754 RESID 503 (L): -1.120 0.250 0.188 -2.309 -0.682 0.196 RESID 504 (R): 5.822 -0.685 -0.670 1.340 -0.382 0.255 RESID 505 (A): -1.547 -0.685 0.366 0.781 0.658 0.425 RESID 506 (G): -0.922 ----- 0.010 1.516 ----- -1.202 RESID 507 (Q): -1.283 -0.349 -0.540 0.692 -0.543 0.248 RESID 508 (M): 1.815 0.155 1.270 0.277 0.988 -0.211 RESID 509 (V): -1.370 0.210 -2.381 -0.646 -0.769 -0.430 RESID 510 (T): -1.611 -0.248 -1.982 -0.024 0.684 -0.678 RESID 511 (V): -0.941 0.272 0.745 -0.862 -0.301 0.118 RESID 512 (W): 2.221 -0.016 0.979 -1.062 -0.067 0.566 RESID 513 (A): 2.918 -0.470 -0.297 1.576 -1.640 0.191 RESID 514 (A): 2.286 -0.134 0.547 -0.207 -0.367 0.093 RESID 515 (G): -0.575 ----- 0.176 1.230 ----- 0.070 RESID 516 (A): -3.029 -0.217 -0.283 0.702 1.197 0.072 RESID 517 (G): -2.179 ----- -0.477 0.686 ----- -0.261 RESID 518 (V): 3.491 -0.571 0.082 0.672 0.219 -0.208 RESID 519 (A): -1.217 -0.140 -0.110 -0.485 0.062 -0.317 RESID 520 (H): -1.844 -0.347 1.448 2.333 2.540 -0.490 RESID 521 (S): -2.264 -0.073 ----- -0.118 -1.206 0.243 RESID 522 (P): ----- -0.847 ----- -0.146 -0.399 ----- RESID 523 (P): ----- -0.060 -0.357 0.093 2.622 ----- RESID 524 (S): 0.415 0.262 0.477 1.156 0.395 0.457 RESID 525 (T): 2.278 -0.121 -1.274 -0.065 1.194 -0.312 RESID 526 (L): -2.614 0.088 0.502 -2.062 -0.485 0.374 RESID 527 (V): 3.679 0.209 1.065 0.525 0.111 2.550 RESID 528 (W): 1.281 0.628 -1.023 -1.395 0.006 0.435 RESID 529 (K): -2.201 -0.312 0.625 1.603 -0.145 0.185 RESID 530 (G): -3.501 ----- -1.006 0.638 ----- -0.178 RESID 531 (Q): -0.217 -0.370 ----- -0.840 -1.395 -0.247 RESID 532 (S): 0.647 -0.456 -1.484 1.043 -0.309 -0.089 RESID 533 (S): -6.031 -0.200 -0.071 -3.084 1.504 -0.665 RESID 534 (W): 7.034 -0.189 0.152 2.797 -0.385 1.725 RESID 535 (G): 1.058 ----- -1.528 -0.657 ----- -0.222 RESID 536 (T): -1.012 -0.149 -0.941 -1.485 0.736 0.347 RESID 537 (G): -1.462 ----- -0.344 -0.157 ----- 0.019 RESID 538 (E): 0.030 -0.201 0.829 0.635 -0.241 -0.062 RESID 539 (S): -2.461 0.249 1.226 -0.748 -0.505 -0.169 RESID 540 (F): -1.016 -0.238 2.341 0.443 -1.332 -0.507 RESID 542 (T): ----- 0.472 -1.276 -1.325 0.875 ----- RESID 543 (V): -0.814 0.331 -0.713 -1.274 1.042 0.422 RESID 544 (L): 0.206 0.467 -0.981 -0.994 1.767 0.636 RESID 545 (V): 0.938 0.198 0.121 -0.435 0.215 0.809 RESID 546 (N): -3.078 -0.558 1.096 -0.011 -2.670 0.154 RESID 547 (A): -1.297 -0.252 -0.258 0.426 -0.219 -1.565 RESID 548 (D): -1.915 0.265 -1.379 -1.490 0.318 -0.871 RESID 549 (G): 0.477 ----- -0.043 0.877 ----- 0.124 RESID 550 (E): 0.534 -0.199 0.259 -0.654 -0.596 -0.029 RESID 551 (E): 1.135 -0.114 0.203 0.180 -0.290 0.043 RESID 552 (V): 0.766 0.201 0.749 -0.636 0.570 0.503 RESID 553 (A): 1.116 0.204 0.011 1.768 0.146 0.137 RESID 554 (M): -2.135 0.289 0.253 -0.639 -0.352 0.115 RESID 555 (R): -5.410 0.137 ----- 1.407 1.004 0.144 RESID 556 (T): ----- 0.530 -1.188 -2.437 1.163 ----- RESID 557 (V): -1.251 -0.176 1.042 1.409 -0.338 0.098 RESID 558 (K): 1.486 0.350 1.265 0.607 -0.425 0.445 RESID 559 (K): -0.432 0.254 1.031 -1.087 0.953 0.298 RESID 560 (S): -5.176 -0.281 1.294 0.568 0.621 -0.109 RESID 561 (S): 1.875 0.252 1.021 -0.596 0.559 0.329 RESID 562 (V): 4.161 0.262 1.073 -0.917 1.176 -0.203 RESID 563 (M): 3.834 -0.053 -0.304 1.589 0.152 0.473 RESID 564 (R): -0.909 -0.165 -0.240 1.649 0.685 -0.331 RESID 565 (E): -4.422 -0.180 -0.353 0.272 1.624 -0.489 RESID 566 (N): -1.847 0.030 -0.645 -1.248 -0.000 0.173 RESID 567 (E): 3.077 -0.006 -0.200 -0.869 0.365 -0.222 RESID 568 (N): 1.819 -0.181 0.815 0.537 -2.539 0.725 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 113 Average Difference: 0.291 +/- 3.004 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 129 Average Difference: 0.006 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 113 Average Difference: 0.035 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 118 Average Difference: 0.004 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 106 Average Difference: -0.226 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 113 Average Difference: -0.038 +/- 0.557 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 124.662 0.518 RESID 450 (A): HA 4.706 4.706 4.528 0.178 RESID 450 (A): C 177.226 177.226 176.647 0.579 RESID 450 (A): CA 52.757 52.757 52.707 0.050 RESID 450 (A): CB 20.411 20.411 19.452 0.959 RESID 450 (A): H 8.484 8.484 8.572 -0.088 RESID 451 (S): N 115.714 115.714 119.858 -4.144 RESID 451 (S): HA 4.513 4.513 4.451 0.062 RESID 451 (S): C 174.742 174.742 174.950 -0.208 RESID 451 (S): CA 58.516 58.516 58.313 0.203 RESID 451 (S): CB 64.159 64.159 64.256 -0.097 RESID 451 (S): H 8.487 8.487 8.638 -0.151 RESID 452 (G): N 111.509 111.509 114.434 -2.925 RESID 452 (G): C 174.401 174.401 174.770 -0.369 RESID 452 (G): CA 45.059 45.059 45.620 -0.561 RESID 452 (G): H 8.198 8.198 8.860 -0.662 RESID 453 (S): N 116.191 116.191 116.389 -0.198 RESID 453 (S): HA 4.364 4.364 4.452 -0.088 RESID 453 (S): C 173.432 173.432 174.813 -1.381 RESID 453 (S): CA 59.744 59.744 60.008 -0.265 RESID 453 (S): CB 64.335 64.335 63.284 1.051 RESID 453 (S): H 8.494 8.494 8.508 -0.014 RESID 454 (V): N 121.656 121.656 120.446 1.210 RESID 454 (V): HA 5.035 5.035 4.130 0.904 RESID 454 (V): C 174.606 174.606 175.589 -0.983 RESID 454 (V): CA 61.055 61.055 61.716 -0.661 RESID 454 (V): CB 32.503 32.503 31.581 0.922 RESID 454 (V): H 7.830 7.830 7.662 0.168 RESID 455 (S): N 119.323 119.323 121.090 -1.767 RESID 455 (S): HA 4.672 4.672 4.855 -0.183 RESID 455 (S): C 174.426 174.426 173.438 0.988 RESID 455 (S): CA 55.268 55.268 55.513 -0.245 RESID 455 (S): CB 65.162 65.162 65.570 -0.408 RESID 455 (S): H 9.065 9.065 8.754 0.311 RESID 456 (I): N 119.468 119.468 128.021 -8.553 RESID 456 (I): HA 4.180 4.180 4.167 0.013 RESID 456 (I): C 175.506 175.506 175.943 -0.437 RESID 456 (I): CA 61.328 61.328 61.868 -0.540 RESID 456 (I): CB 37.962 37.962 36.953 1.009 RESID 456 (I): H 8.295 8.295 8.839 -0.544 RESID 457 (E): N 129.726 129.726 129.170 0.556 RESID 457 (E): HA 4.228 4.228 4.222 0.006 RESID 457 (E): C 175.179 175.179 176.148 -0.969 RESID 457 (E): CA 55.432 55.432 58.561 -3.129 RESID 457 (E): CB 30.142 30.142 30.979 -0.837 RESID 457 (E): H 8.393 8.393 8.192 0.201 RESID 458 (E): N 117.076 117.076 116.446 0.630 RESID 458 (E): HA 4.168 4.168 4.617 -0.449 RESID 458 (E): C 174.701 174.701 175.188 -0.487 RESID 458 (E): CA 56.906 56.906 54.930 1.976 RESID 458 (E): CB 31.848 31.848 32.622 -0.774 RESID 458 (E): H 7.489 7.489 8.052 -0.563 RESID 459 (I): N 122.183 122.183 120.879 1.304 RESID 459 (I): HA 3.764 3.764 3.983 -0.219 RESID 459 (I): C 174.169 174.169 174.580 -0.411 RESID 459 (I): CA 59.526 59.526 59.501 0.025 RESID 459 (I): CB 40.309 40.309 41.965 -1.656 RESID 459 (I): H 8.126 8.126 8.315 -0.189 RESID 460 (D): N 123.205 123.205 124.115 -0.910 RESID 460 (D): HA 4.183 4.183 4.158 0.025 RESID 460 (D): C 178.318 178.318 177.663 0.655 RESID 460 (D): CA 53.930 53.930 53.298 0.632 RESID 460 (D): CB 42.807 42.807 42.287 0.520 RESID 460 (D): H 6.704 6.704 7.486 -0.782 RESID 461 (L): N 128.551 128.551 119.787 8.764 RESID 461 (L): HA 4.064 4.064 4.039 0.025 RESID 461 (L): C 177.513 177.513 177.630 -0.117 RESID 461 (L): CA 57.124 57.124 57.406 -0.282 RESID 461 (L): CB 41.237 41.237 42.141 -0.904 RESID 461 (L): H 9.012 9.012 8.069 0.943 RESID 462 (E): N 115.101 115.101 116.818 -1.717 RESID 462 (E): HA 4.283 4.283 4.734 -0.451 RESID 462 (E): C 177.062 177.062 176.993 0.069 RESID 462 (E): CA 55.759 55.759 56.330 -0.571 RESID 462 (E): CB 29.569 29.569 30.781 -1.212 RESID 462 (E): H 7.588 7.588 7.914 -0.326 RESID 463 (G): N 106.299 106.299 107.775 -1.476 RESID 463 (G): C 174.824 174.824 174.705 0.119 RESID 463 (G): CA 46.806 46.806 44.960 1.846 RESID 463 (G): H 7.372 7.372 8.167 -0.795 RESID 464 (K): N 118.744 118.744 119.101 -0.357 RESID 464 (K): HA 4.562 4.562 4.381 0.181 RESID 464 (K): C 177.076 177.076 174.771 2.305 RESID 464 (K): CA 59.963 59.963 57.500 2.463 RESID 464 (K): CB 33.111 33.111 33.689 -0.578 RESID 464 (K): H 9.547 9.547 8.226 1.321 RESID 465 (F): N 109.125 109.125 112.769 -3.644 RESID 465 (F): HA 5.514 5.514 4.778 0.736 RESID 465 (F): C 174.183 174.183 172.454 1.729 RESID 465 (F): CA 56.632 56.632 55.398 1.234 RESID 465 (F): CB 40.599 40.599 40.944 -0.345 RESID 465 (F): H 6.740 6.740 6.968 -0.228 RESID 466 (V): N 119.579 119.579 118.867 0.712 RESID 466 (V): HA 3.709 3.709 4.126 -0.417 RESID 466 (V): C 172.668 172.668 173.913 -1.245 RESID 466 (V): CA 62.692 62.692 60.978 1.714 RESID 466 (V): CB 36.215 36.215 35.452 0.763 RESID 466 (V): H 7.628 7.628 7.852 -0.224 RESID 467 (Q): N 126.831 126.831 127.875 -1.044 RESID 467 (Q): HA 5.449 5.449 4.869 0.580 RESID 467 (Q): C 174.797 174.797 175.070 -0.273 RESID 467 (Q): CA 54.121 54.121 54.988 -0.867 RESID 467 (Q): CB 34.623 34.623 29.782 4.841 RESID 467 (Q): H 8.392 8.392 8.315 0.077 RESID 468 (L): N 123.018 123.018 128.445 -5.427 RESID 468 (L): HA 5.422 5.422 5.223 0.199 RESID 468 (L): C 175.588 175.588 176.353 -0.765 RESID 468 (L): CA 52.702 52.702 54.086 -1.384 RESID 468 (L): CB 45.046 45.046 43.725 1.321 RESID 468 (L): H 9.103 9.103 8.714 0.389 RESID 469 (K): N 118.983 118.983 120.015 -1.032 RESID 469 (K): HA 4.852 4.852 4.744 0.108 RESID 469 (K): C 173.309 173.309 174.264 -0.955 RESID 469 (K): CA 54.994 54.994 55.106 -0.112 RESID 469 (K): CB 38.246 38.246 36.319 1.927 RESID 469 (K): H 8.496 8.496 8.796 -0.300 RESID 470 (N): N 121.758 121.758 125.827 -4.069 RESID 470 (N): HA 4.788 4.788 5.233 -0.445 RESID 470 (N): C 174.496 174.496 175.131 -0.635 RESID 470 (N): CA 51.119 51.119 51.459 -0.341 RESID 470 (N): CB 37.559 37.559 39.192 -1.633 RESID 470 (N): H 8.283 8.283 8.585 -0.302 RESID 471 (N): N 122.422 122.422 122.678 -0.256 RESID 471 (N): HA 4.588 4.588 4.545 0.043 RESID 471 (N): C 174.810 174.810 175.505 -0.695 RESID 471 (N): CA 53.985 53.985 54.035 -0.050 RESID 471 (N): CB 39.600 39.600 38.680 0.920 RESID 471 (N): H 8.681 8.681 8.544 0.137 RESID 472 (S): N 116.446 116.446 115.739 0.707 RESID 472 (S): HA 4.719 4.719 4.420 0.299 RESID 472 (S): C 172.804 172.804 174.658 -1.854 RESID 472 (S): CA 57.288 57.288 57.619 -0.331 RESID 472 (S): CB 66.241 66.241 64.682 1.559 RESID 472 (S): H 8.370 8.370 7.624 0.746 RESID 473 (D): N 117.706 117.706 122.536 -4.830 RESID 473 (D): HA 4.474 4.474 4.473 0.001 RESID 473 (D): C 175.343 175.343 176.024 -0.681 RESID 473 (D): CA 53.521 53.521 55.112 -1.591 RESID 473 (D): CB 40.322 40.322 41.060 -0.738 RESID 473 (D): H 8.254 8.254 8.753 -0.499 RESID 474 (K): N 120.209 120.209 119.691 0.518 RESID 474 (K): HA 4.569 4.569 4.442 0.127 RESID 474 (K): C 175.397 175.397 175.981 -0.584 RESID 474 (K): CA 54.012 54.012 54.256 -0.244 RESID 474 (K): CB 35.383 35.383 33.318 2.065 RESID 474 (K): H 8.305 8.305 7.537 0.768 RESID 475 (D): N 124.993 124.993 122.907 2.086 RESID 475 (D): HA 3.975 3.975 4.529 -0.554 RESID 475 (D): C 174.810 174.810 175.949 -1.139 RESID 475 (D): CA 54.995 54.995 55.035 -0.040 RESID 475 (D): CB 40.364 40.364 40.486 -0.122 RESID 475 (D): H 8.722 8.722 8.540 0.182 RESID 476 (Q): N 120.549 120.549 126.709 -6.160 RESID 476 (Q): HA 4.436 4.436 4.193 0.243 RESID 476 (Q): C 174.019 174.019 175.494 -1.475 RESID 476 (Q): CA 53.138 53.138 55.047 -1.909 RESID 476 (Q): CB 31.466 31.466 28.886 2.580 RESID 476 (Q): H 7.878 7.878 8.251 -0.373 RESID 477 (S): N 121.537 121.537 123.381 -1.844 RESID 477 (S): HA 4.229 4.229 4.159 0.070 RESID 477 (S): C 174.565 174.565 173.172 1.393 RESID 477 (S): CA 58.706 58.706 59.374 -0.668 RESID 477 (S): CB 62.965 62.965 62.870 0.095 RESID 477 (S): H 8.748 8.748 8.671 0.077 RESID 478 (L): N 127.751 127.751 126.010 1.741 RESID 478 (L): HA 2.631 2.631 4.208 -1.577 RESID 478 (L): C 176.789 176.789 176.503 0.286 RESID 478 (L): CA 52.102 52.102 53.928 -1.826 RESID 478 (L): CB 42.343 42.343 44.145 -1.802 RESID 478 (L): H 7.856 7.856 7.536 0.320 RESID 479 (G): N 107.525 107.525 109.531 -2.006 RESID 479 (G): C 176.653 176.653 175.115 1.538 RESID 479 (G): CA 48.062 48.062 45.907 2.155 RESID 479 (G): H 7.728 7.728 8.640 -0.912 RESID 480 (N): N 117.059 117.059 119.823 -2.764 RESID 480 (N): HA 4.255 4.255 4.578 -0.323 RESID 480 (N): C 174.961 174.961 175.375 -0.414 RESID 480 (N): CA 56.360 56.360 54.404 1.956 RESID 480 (N): CB 37.416 37.416 38.869 -1.453 RESID 480 (N): H 7.552 7.552 8.705 -1.153 RESID 481 (W): N 122.166 122.166 119.097 3.069 RESID 481 (W): HA 4.477 4.477 5.023 -0.546 RESID 481 (W): C 175.575 175.575 175.899 -0.324 RESID 481 (W): CA 58.762 58.762 57.698 1.064 RESID 481 (W): CB 28.041 28.041 29.393 -1.352 RESID 481 (W): H 8.914 8.914 7.896 1.018 RESID 482 (R): N 116.480 116.480 120.355 -3.875 RESID 482 (R): HA 5.968 5.968 5.316 0.652 RESID 482 (R): C 175.807 175.807 175.167 0.640 RESID 482 (R): CA 54.121 54.121 54.317 -0.196 RESID 482 (R): CB 35.124 35.124 34.595 0.529 RESID 482 (R): H 9.147 9.147 9.141 0.006 RESID 483 (I): N 119.579 119.579 124.230 -4.651 RESID 483 (I): HA 4.985 4.985 4.947 0.038 RESID 483 (I): C 175.670 175.670 175.980 -0.310 RESID 483 (I): CA 60.400 60.400 60.273 0.127 RESID 483 (I): CB 40.227 40.227 38.822 1.405 RESID 483 (I): H 9.000 9.000 8.660 0.340 RESID 484 (K): N 124.737 124.737 129.388 -4.651 RESID 484 (K): HA 5.463 5.463 4.644 0.819 RESID 484 (K): C 175.575 175.575 176.089 -0.514 RESID 484 (K): CA 54.613 54.613 56.160 -1.546 RESID 484 (K): CB 35.041 35.041 32.137 2.904 RESID 484 (K): H 9.678 9.678 8.434 1.244 RESID 485 (R): N 124.090 124.090 127.810 -3.720 RESID 485 (R): HA 5.525 5.525 4.685 0.840 RESID 485 (R): C 174.155 174.155 175.019 -0.864 RESID 485 (R): CA 53.903 53.903 54.787 -0.884 RESID 485 (R): H 9.314 9.314 8.740 0.574 RESID 486 (Q): N 126.576 126.576 126.941 -0.365 RESID 486 (Q): HA 4.842 4.842 4.889 -0.047 RESID 486 (Q): C 174.991 174.991 175.046 -0.055 RESID 486 (Q): CA 54.831 54.831 54.743 0.088 RESID 486 (Q): CB 31.465 31.465 29.387 2.078 RESID 486 (Q): H 8.831 8.831 8.500 0.331 RESID 487 (V): N 126.712 126.712 124.485 2.227 RESID 487 (V): HA 4.266 4.266 4.270 -0.004 RESID 487 (V): C 175.916 175.916 177.072 -1.156 RESID 487 (V): CA 61.820 61.820 61.781 0.039 RESID 487 (V): CB 32.803 32.803 32.504 0.299 RESID 487 (V): H 8.786 8.786 8.798 -0.012 RESID 488 (L): N 127.274 127.274 125.657 1.617 RESID 488 (L): HA 4.085 4.085 4.175 -0.090 RESID 488 (L): C 177.158 177.158 177.747 -0.589 RESID 488 (L): CA 56.906 56.906 57.461 -0.555 RESID 488 (L): CB 41.374 41.374 41.564 -0.190 RESID 488 (L): H 8.316 8.316 8.544 -0.228 RESID 489 (E): N 119.647 119.647 119.032 0.615 RESID 489 (E): HA 4.112 4.112 4.209 -0.097 RESID 489 (E): C 176.230 176.230 177.241 -1.011 RESID 489 (E): CA 57.015 57.015 56.566 0.450 RESID 489 (E): CB 28.149 28.149 29.826 -1.677 RESID 489 (E): H 8.636 8.636 8.092 0.544 RESID 490 (G): N 108.819 108.819 107.608 1.211 RESID 490 (G): C 173.568 173.568 173.907 -0.339 RESID 490 (G): CA 44.773 44.773 44.591 0.182 RESID 490 (G): H 8.160 8.160 7.829 0.331 RESID 491 (E): N 121.009 121.009 121.590 -0.581 RESID 491 (E): HA 4.323 4.323 4.570 -0.247 RESID 491 (E): C 175.725 175.725 175.048 0.677 RESID 491 (E): CA 56.196 56.196 55.163 1.032 RESID 491 (E): CB 30.865 30.865 30.961 -0.096 RESID 491 (E): H 8.320 8.320 7.870 0.450 RESID 492 (E): N 123.426 123.426 124.266 -0.840 RESID 492 (E): HA 5.054 5.054 4.949 0.105 RESID 492 (E): C 175.930 175.930 176.197 -0.267 RESID 492 (E): CA 55.650 55.650 55.125 0.525 RESID 492 (E): CB 32.312 32.312 29.023 3.289 RESID 492 (E): H 8.594 8.594 8.789 -0.195 RESID 493 (I): N 119.732 119.732 119.194 0.538 RESID 493 (I): HA 4.788 4.788 4.574 0.214 RESID 493 (I): C 174.647 174.647 174.492 0.155 RESID 493 (I): CA 60.181 60.181 60.245 -0.064 RESID 493 (I): CB 41.183 41.183 39.690 1.493 RESID 493 (I): H 8.523 8.523 7.942 0.581 RESID 494 (A): N 122.166 122.166 128.387 -6.221 RESID 494 (A): HA 5.521 5.521 4.652 0.869 RESID 494 (A): C 174.606 174.606 176.095 -1.489 RESID 494 (A): CA 51.528 51.528 50.188 1.340 RESID 494 (A): CB 22.239 22.239 19.889 2.350 RESID 494 (A): H 8.741 8.741 8.372 0.369 RESID 495 (Y): N 126.729 126.729 126.698 0.031 RESID 495 (Y): HA 3.094 3.094 3.465 -0.371 RESID 495 (Y): C 173.036 173.036 174.193 -1.157 RESID 495 (Y): CA 56.905 56.905 56.650 0.255 RESID 495 (Y): CB 40.269 40.269 38.190 2.079 RESID 495 (Y): H 8.462 8.462 8.305 0.157 RESID 496 (K): N 128.108 128.108 127.729 0.379 RESID 496 (K): HA 4.822 4.822 4.410 0.412 RESID 496 (K): C 174.906 174.906 174.877 0.029 RESID 496 (K): CA 53.739 53.739 54.553 -0.814 RESID 496 (K): CB 34.782 34.782 32.389 2.393 RESID 496 (K): H 7.010 7.010 7.292 -0.282 RESID 497 (F): N 125.299 125.299 123.144 2.155 RESID 497 (F): HA 3.932 3.932 4.124 -0.192 RESID 497 (F): C 177.990 177.990 175.841 2.149 RESID 497 (F): CA 59.007 59.007 58.292 0.715 RESID 497 (F): CB 40.981 40.981 40.037 0.944 RESID 497 (F): H 8.509 8.509 7.996 0.513 RESID 498 (T): N 116.191 116.191 111.764 4.427 RESID 498 (T): HA 4.417 4.417 4.674 -0.257 RESID 498 (T): CA 60.855 60.855 59.027 1.828 RESID 498 (T): CB 68.019 68.019 69.520 -1.501 RESID 498 (T): H 8.688 8.688 8.312 0.376 RESID 499 (P): HA 3.948 3.948 4.574 -0.626 RESID 499 (P): C 177.444 177.444 176.859 0.585 RESID 499 (P): CA 66.077 66.077 64.456 1.621 RESID 499 (P): CB 32.776 32.776 31.849 0.927 RESID 500 (K): N 113.552 113.552 115.707 -2.155 RESID 500 (K): HA 4.385 4.385 4.158 0.227 RESID 500 (K): C 176.325 176.325 176.697 -0.372 RESID 500 (K): CA 54.995 54.995 56.734 -1.739 RESID 500 (K): CB 31.793 31.793 31.852 -0.059 RESID 500 (K): H 8.016 8.016 7.828 0.188 RESID 501 (Y): N 121.860 121.860 121.716 0.144 RESID 501 (Y): HA 3.730 3.730 4.406 -0.676 RESID 501 (Y): C 174.838 174.838 173.842 0.996 RESID 501 (Y): CA 62.310 62.310 59.083 3.227 RESID 501 (Y): CB 38.781 38.781 39.315 -0.534 RESID 501 (Y): H 7.460 7.460 7.770 -0.310 RESID 502 (I): N 129.487 129.487 127.195 2.292 RESID 502 (I): HA 3.928 3.928 4.428 -0.500 RESID 502 (I): C 172.968 172.968 174.032 -1.064 RESID 502 (I): CA 59.308 59.308 59.356 -0.048 RESID 502 (I): CB 40.910 40.910 40.544 0.366 RESID 502 (I): H 7.168 7.168 7.906 -0.738 RESID 503 (L): N 128.278 128.278 129.120 -0.842 RESID 503 (L): HA 4.493 4.493 4.449 0.044 RESID 503 (L): C 175.834 175.834 175.360 0.474 RESID 503 (L): CA 51.965 51.965 53.088 -1.123 RESID 503 (L): CB 42.548 42.548 43.246 -0.698 RESID 503 (L): H 8.483 8.483 8.360 0.123 RESID 504 (R): N 129.589 129.589 125.519 4.070 RESID 504 (R): HA 3.743 3.743 4.347 -0.604 RESID 504 (R): C 175.233 175.233 175.883 -0.650 RESID 504 (R): CA 56.851 56.851 55.245 1.606 RESID 504 (R): CB 30.292 30.292 30.962 -0.670 RESID 504 (R): H 8.673 8.673 8.370 0.303 RESID 505 (A): N 123.205 123.205 123.589 -0.384 RESID 505 (A): HA 3.522 3.522 4.413 -0.891 RESID 505 (A): C 178.441 178.441 178.199 0.242 RESID 505 (A): CA 53.794 53.794 52.585 1.209 RESID 505 (A): CB 18.910 18.910 18.469 0.441 RESID 505 (A): H 8.564 8.564 8.360 0.204 RESID 506 (G): N 112.241 112.241 112.685 -0.444 RESID 506 (G): C 174.278 174.278 173.982 0.296 RESID 506 (G): CA 46.725 46.725 45.135 1.591 RESID 506 (G): H 7.381 7.381 8.552 -1.171 RESID 507 (Q): N 117.382 117.382 118.534 -1.152 RESID 507 (Q): HA 4.364 4.364 4.716 -0.352 RESID 507 (Q): C 173.937 173.937 174.578 -0.641 RESID 507 (Q): CA 54.558 54.558 53.717 0.841 RESID 507 (Q): CB 30.073 30.073 30.767 -0.694 RESID 507 (Q): H 7.996 7.996 7.626 0.370 RESID 508 (M): N 116.957 116.957 115.673 1.284 RESID 508 (M): HA 5.388 5.388 4.689 0.699 RESID 508 (M): C 175.807 175.807 174.065 1.742 RESID 508 (M): CA 54.067 54.067 54.201 -0.134 RESID 508 (M): CB 37.198 37.198 34.796 2.402 RESID 508 (M): H 8.092 8.092 8.239 -0.147 RESID 509 (V): N 119.340 119.340 119.395 -0.055 RESID 509 (V): HA 4.956 4.956 4.725 0.231 RESID 509 (V): C 172.217 172.217 174.054 -1.837 RESID 509 (V): CA 59.471 59.471 60.722 -1.251 RESID 509 (V): CB 33.676 33.676 36.210 -2.534 RESID 509 (V): H 8.534 8.534 8.606 -0.072 RESID 510 (T): N 124.533 124.533 124.509 0.024 RESID 510 (T): HA 4.586 4.586 4.947 -0.361 RESID 510 (T): C 172.215 172.215 173.986 -1.771 RESID 510 (T): CA 62.119 62.119 61.545 0.574 RESID 510 (T): CB 69.407 69.407 69.576 -0.169 RESID 510 (T): H 8.301 8.301 8.532 -0.231 RESID 511 (V): N 127.002 127.002 121.706 5.296 RESID 511 (V): HA 4.596 4.596 4.944 -0.348 RESID 511 (V): C 176.667 176.667 175.125 1.542 RESID 511 (V): CA 61.382 61.382 59.962 1.420 RESID 511 (V): CB 30.945 30.945 31.614 -0.669 RESID 511 (V): H 8.796 8.796 8.646 0.150 RESID 512 (W): N 131.479 131.479 129.163 2.316 RESID 512 (W): HA 5.338 5.338 5.097 0.241 RESID 512 (W): C 176.885 176.885 175.689 1.196 RESID 512 (W): CA 56.442 56.442 56.597 -0.155 RESID 512 (W): CB 30.701 30.701 31.405 -0.704 RESID 512 (W): H 9.924 9.924 9.163 0.761 RESID 513 (A): N 123.954 123.954 120.807 3.147 RESID 513 (A): HA 4.308 4.308 5.195 -0.887 RESID 513 (A): C 178.140 178.140 178.223 -0.083 RESID 513 (A): CA 52.211 52.211 50.680 1.531 RESID 513 (A): CB 18.745 18.745 20.603 -1.858 RESID 513 (A): H 9.048 9.048 8.596 0.452 RESID 514 (A): N 125.146 125.146 124.247 0.899 RESID 514 (A): HA 3.951 3.951 4.169 -0.218 RESID 514 (A): C 179.519 179.519 178.157 1.362 RESID 514 (A): CA 54.804 54.804 54.722 0.082 RESID 514 (A): CB 18.582 18.582 19.012 -0.430 RESID 514 (A): H 8.341 8.341 8.280 0.061 RESID 515 (G): N 103.388 103.388 103.492 -0.104 RESID 515 (G): C 174.674 174.674 174.870 -0.196 RESID 515 (G): CA 45.878 45.878 44.144 1.734 RESID 515 (G): H 7.996 7.996 7.593 0.403 RESID 516 (A): N 120.140 120.140 123.934 -3.794 RESID 516 (A): HA 4.344 4.344 4.575 -0.231 RESID 516 (A): C 177.690 177.690 177.412 0.278 RESID 516 (A): CA 53.139 53.139 51.910 1.229 RESID 516 (A): CB 20.547 20.547 19.426 1.121 RESID 516 (A): H 7.474 7.474 7.310 0.164 RESID 517 (G): N 105.720 105.720 106.381 -0.661 RESID 517 (G): C 173.650 173.650 174.303 -0.653 RESID 517 (G): CA 46.014 46.014 45.077 0.937 RESID 517 (G): H 7.779 7.779 8.392 -0.613 RESID 518 (V): N 121.537 121.537 117.560 3.977 RESID 518 (V): HA 3.585 3.585 4.103 -0.518 RESID 518 (V): C 174.851 174.851 174.545 0.306 RESID 518 (V): CA 61.274 61.274 60.511 0.763 RESID 518 (V): CB 33.376 33.376 33.375 0.001 RESID 518 (V): H 7.499 7.499 7.510 -0.011 RESID 519 (A): N 128.295 128.295 128.668 -0.373 RESID 519 (A): HA 4.192 4.192 4.568 -0.376 RESID 519 (A): C 176.680 176.680 176.486 0.194 RESID 519 (A): CA 51.283 51.283 50.808 0.475 RESID 519 (A): CB 19.292 19.292 19.698 -0.406 RESID 519 (A): H 7.960 7.960 8.143 -0.183 RESID 520 (H): N 122.643 122.643 124.371 -1.728 RESID 520 (H): HA 4.033 4.033 4.412 -0.379 RESID 520 (H): C 175.793 175.793 174.410 1.383 RESID 520 (H): CA 58.653 58.653 56.366 2.287 RESID 520 (H): CB 32.285 32.285 29.623 2.662 RESID 520 (H): H 8.394 8.394 8.895 -0.501 RESID 521 (S): N 121.247 121.247 123.475 -2.228 RESID 521 (S): HA 4.629 4.629 4.702 -0.073 RESID 521 (S): CA 55.843 55.843 55.948 -0.105 RESID 521 (S): CB 62.367 62.367 63.360 -0.993 RESID 521 (S): H 8.569 8.569 8.339 0.230 RESID 522 (P): HA 4.002 4.002 4.780 -0.778 RESID 522 (P): CA 62.244 62.244 62.406 -0.162 RESID 522 (P): CB 30.931 30.931 31.430 -0.499 RESID 523 (P): HA 4.672 4.672 4.766 -0.094 RESID 523 (P): C 177.786 177.786 177.727 0.059 RESID 523 (P): CA 64.003 64.003 64.202 -0.199 RESID 523 (P): CB 34.905 34.905 32.547 2.358 RESID 524 (S): N 117.212 117.212 115.210 2.002 RESID 524 (S): HA 4.678 4.678 4.367 0.311 RESID 524 (S): C 174.851 174.851 174.513 0.338 RESID 524 (S): CA 61.874 61.874 61.137 0.737 RESID 524 (S): CB 64.057 64.057 63.522 0.535 RESID 524 (S): H 8.463 8.463 8.324 0.139 RESID 525 (T): N 121.588 121.588 118.617 2.971 RESID 525 (T): HA 4.859 4.859 5.106 -0.247 RESID 525 (T): C 172.094 172.094 173.178 -1.084 RESID 525 (T): CA 62.309 62.309 61.578 0.731 RESID 525 (T): CB 70.281 70.281 69.564 0.717 RESID 525 (T): H 7.631 7.631 7.824 -0.193 RESID 526 (L): N 127.274 127.274 128.059 -0.785 RESID 526 (L): HA 5.131 5.131 5.091 0.040 RESID 526 (L): C 175.916 175.916 175.736 0.180 RESID 526 (L): CA 52.075 52.075 54.309 -2.233 RESID 526 (L): CB 43.790 43.790 43.751 0.039 RESID 526 (L): H 8.977 8.977 8.348 0.629 RESID 527 (V): N 124.056 124.056 119.053 5.003 RESID 527 (V): HA 4.869 4.869 4.797 0.072 RESID 527 (V): C 176.230 176.230 175.525 0.705 RESID 527 (V): CA 61.519 61.519 60.892 0.627 RESID 527 (V): CB 33.704 33.704 34.971 -1.267 RESID 527 (V): H 10.724 10.724 8.171 2.553 RESID 528 (W): N 132.586 132.586 130.507 2.079 RESID 528 (W): HA 4.965 4.965 4.658 0.307 RESID 528 (W): C 173.391 173.391 174.832 -1.441 RESID 528 (W): CA 53.303 53.303 55.461 -2.158 RESID 528 (W): CB 28.245 28.245 28.420 -0.175 RESID 528 (W): H 9.400 9.400 9.267 0.133 RESID 529 (K): N 126.644 126.644 127.632 -0.988 RESID 529 (K): HA 3.839 3.839 4.181 -0.342 RESID 529 (K): C 177.581 177.581 177.324 0.257 RESID 529 (K): CA 58.543 58.543 57.368 1.175 RESID 529 (K): CB 32.176 32.176 32.629 -0.453 RESID 529 (K): H 8.153 8.153 8.062 0.091 RESID 530 (G): N 110.385 110.385 113.525 -3.140 RESID 530 (G): C 172.367 172.367 173.712 -1.345 RESID 530 (G): CA 45.278 45.278 44.906 0.372 RESID 530 (G): H 8.363 8.363 8.661 -0.298 RESID 531 (Q): N 121.162 121.162 121.505 -0.343 RESID 531 (Q): HA 3.972 3.972 4.411 -0.439 RESID 531 (Q): CA 52.620 52.620 54.414 -1.794 RESID 531 (Q): CB 27.595 27.595 28.614 -1.019 RESID 531 (Q): H 6.815 6.815 7.487 -0.672 RESID 532 (S): N 122.728 122.728 122.234 0.494 RESID 532 (S): HA 3.866 3.866 4.644 -0.778 RESID 532 (S): C 174.537 174.537 175.638 -1.101 RESID 532 (S): CA 61.983 61.983 59.994 1.989 RESID 532 (S): CB 62.802 62.802 63.294 -0.492 RESID 532 (S): H 8.662 8.662 8.994 -0.332 RESID 533 (S): N 110.811 110.811 116.569 -5.758 RESID 533 (S): HA 4.240 4.240 4.579 -0.339 RESID 533 (S): C 174.087 174.087 174.334 -0.247 RESID 533 (S): CA 56.633 56.633 58.992 -2.359 RESID 533 (S): CB 64.658 64.658 64.300 0.358 RESID 533 (S): H 7.134 7.134 7.792 -0.658 RESID 534 (W): N 126.133 126.133 120.942 5.191 RESID 534 (W): HA 4.098 4.098 4.128 -0.030 RESID 534 (W): C 176.066 176.066 175.184 0.882 RESID 534 (W): CA 60.127 60.127 58.382 1.745 RESID 534 (W): CB 28.764 28.764 28.650 0.114 RESID 534 (W): H 9.764 9.764 7.554 2.210 RESID 535 (G): N 105.907 105.907 105.906 0.001 RESID 535 (G): C 172.217 172.217 174.279 -2.062 RESID 535 (G): CA 44.240 44.240 44.871 -0.631 RESID 535 (G): H 8.095 8.095 7.505 0.590 RESID 536 (T): N 111.253 111.253 113.620 -2.367 RESID 536 (T): HA 3.859 3.859 4.699 -0.840 RESID 536 (T): C 172.872 172.872 174.270 -1.398 RESID 536 (T): CA 59.635 59.635 61.736 -2.101 RESID 536 (T): CB 70.526 70.526 69.612 0.914 RESID 536 (T): H 7.913 7.913 7.920 -0.007 RESID 537 (G): N 107.712 107.712 109.024 -1.312 RESID 537 (G): C 172.709 172.709 172.893 -0.184 RESID 537 (G): CA 45.166 45.166 45.163 0.004 RESID 537 (G): H 7.533 7.533 8.286 -0.753 RESID 538 (E): N 118.864 118.864 119.598 -0.734 RESID 538 (E): HA 4.136 4.136 4.272 -0.136 RESID 538 (E): C 176.353 176.353 175.276 1.077 RESID 538 (E): CA 58.352 58.352 57.657 0.695 RESID 538 (E): CB 30.156 30.156 30.192 -0.036 RESID 538 (E): H 8.558 8.558 8.835 -0.277 RESID 539 (S): N 110.419 110.419 112.490 -2.071 RESID 539 (S): HA 4.963 4.963 4.547 0.416 RESID 539 (S): C 173.787 173.787 172.899 0.888 RESID 539 (S): CA 57.125 57.125 57.651 -0.526 RESID 539 (S): CB 64.439 64.439 64.642 -0.203 RESID 539 (S): H 7.620 7.620 7.688 -0.068 RESID 540 (F): N 118.778 118.778 119.216 -0.438 RESID 540 (F): HA 5.081 5.081 5.070 0.011 RESID 540 (F): C 176.052 176.052 172.910 3.142 RESID 540 (F): CA 56.789 56.789 56.976 -0.187 RESID 540 (F): CB 40.760 40.760 41.373 -0.613 RESID 540 (F): H 8.318 8.318 8.156 0.162 RESID 542 (T): HA 5.468 5.468 5.161 0.307 RESID 542 (T): C 172.381 172.381 173.469 -1.088 RESID 542 (T): CA 61.818 61.818 62.151 -0.334 RESID 542 (T): CB 70.990 70.990 70.689 0.301 RESID 543 (V): N 124.771 124.771 126.813 -2.042 RESID 543 (V): HA 4.864 4.864 4.521 0.343 RESID 543 (V): C 173.132 173.132 173.877 -0.745 RESID 543 (V): CA 60.099 60.099 60.658 -0.559 RESID 543 (V): CB 36.433 36.433 34.742 1.691 RESID 543 (V): H 9.380 9.380 8.999 0.381 RESID 544 (L): N 128.789 128.789 127.116 1.673 RESID 544 (L): HA 5.320 5.320 5.248 0.072 RESID 544 (L): C 174.237 174.237 174.662 -0.425 RESID 544 (L): CA 53.193 53.193 53.696 -0.503 RESID 544 (L): CB 45.879 45.879 44.769 1.110 RESID 544 (L): H 8.948 8.948 8.680 0.268 RESID 545 (V): N 127.002 127.002 127.221 -0.219 RESID 545 (V): HA 4.854 4.854 4.598 0.256 RESID 545 (V): C 175.206 175.206 173.696 1.510 RESID 545 (V): CA 59.334 59.334 59.708 -0.374 RESID 545 (V): CB 34.495 34.495 34.405 0.090 RESID 545 (V): H 9.564 9.564 8.843 0.721 RESID 546 (N): N 121.179 121.179 124.724 -3.545 RESID 546 (N): HA 2.897 2.897 4.148 -1.251 RESID 546 (N): C 176.885 176.885 175.136 1.749 RESID 546 (N): CA 50.409 50.409 51.253 -0.844 RESID 546 (N): CB 36.639 36.639 39.323 -2.684 RESID 546 (N): H 8.016 8.016 8.180 -0.164 RESID 547 (A): N 119.834 119.834 121.081 -1.247 RESID 547 (A): HA 3.866 3.866 4.104 -0.238 RESID 547 (A): C 177.772 177.772 177.922 -0.150 RESID 547 (A): CA 54.504 54.504 54.062 0.442 RESID 547 (A): CB 18.200 18.200 18.427 -0.227 RESID 547 (A): H 6.444 6.444 8.453 -2.009 RESID 548 (D): N 115.646 115.646 117.920 -2.274 RESID 548 (D): HA 4.644 4.644 4.500 0.144 RESID 548 (D): C 176.052 176.052 177.558 -1.506 RESID 548 (D): CA 54.067 54.067 54.837 -0.770 RESID 548 (D): CB 41.674 41.674 41.060 0.614 RESID 548 (D): H 7.181 7.181 8.033 -0.852 RESID 549 (G): N 107.167 107.167 107.747 -0.580 RESID 549 (G): C 173.841 173.841 173.380 0.461 RESID 549 (G): CA 45.455 45.455 45.241 0.214 RESID 549 (G): H 7.738 7.738 7.749 -0.011 RESID 550 (E): N 121.196 121.196 119.191 2.005 RESID 550 (E): HA 4.112 4.112 4.369 -0.257 RESID 550 (E): C 175.588 175.588 175.479 0.109 RESID 550 (E): CA 54.831 54.831 54.637 0.194 RESID 550 (E): CB 29.937 29.937 30.300 -0.363 RESID 550 (E): H 7.587 7.587 7.999 -0.412 RESID 551 (E): N 123.886 123.886 124.620 -0.734 RESID 551 (E): HA 4.276 4.276 4.181 0.095 RESID 551 (E): C 176.817 176.817 176.351 0.466 RESID 551 (E): CA 56.796 56.796 56.890 -0.094 RESID 551 (E): CB 28.955 28.955 29.653 -0.698 RESID 551 (E): H 8.697 8.697 8.785 -0.088 RESID 552 (V): N 120.055 120.055 120.490 -0.435 RESID 552 (V): HA 4.364 4.364 4.127 0.237 RESID 552 (V): C 175.998 175.998 174.976 1.022 RESID 552 (V): CA 61.655 61.655 62.137 -0.482 RESID 552 (V): CB 33.049 33.049 32.504 0.545 RESID 552 (V): H 8.845 8.845 8.213 0.631 RESID 553 (A): N 122.098 122.098 121.512 0.586 RESID 553 (A): HA 4.890 4.890 4.793 0.097 RESID 553 (A): C 175.261 175.261 175.177 0.084 RESID 553 (A): CA 52.757 52.757 51.440 1.317 RESID 553 (A): CB 22.267 22.267 21.865 0.402 RESID 553 (A): H 7.788 7.788 7.682 0.106 RESID 554 (M): N 118.217 118.217 120.656 -2.439 RESID 554 (M): HA 5.286 5.286 5.129 0.157 RESID 554 (M): C 174.428 174.428 173.965 0.463 RESID 554 (M): CA 55.104 55.104 55.666 -0.562 RESID 554 (M): CB 35.342 35.342 36.974 -1.632 RESID 554 (M): H 8.693 8.693 8.380 0.313 RESID 555 (R): N 122.132 122.132 125.912 -3.780 RESID 555 (R): HA 4.900 4.900 4.771 0.129 RESID 555 (R): CA 56.388 56.388 55.642 0.745 RESID 555 (R): CB 34.378 34.378 34.357 0.021 RESID 555 (R): H 8.919 8.919 9.114 -0.195 RESID 556 (T): HA 4.685 4.685 4.431 0.254 RESID 556 (T): C 172.436 172.436 173.849 -1.413 RESID 556 (T): CA 61.382 61.382 62.914 -1.532 RESID 556 (T): CB 70.444 70.444 69.038 1.406 RESID 557 (V): N 124.976 124.976 127.184 -2.208 RESID 557 (V): HA 4.146 4.146 4.204 -0.058 RESID 557 (V): C 173.937 173.937 173.207 0.730 RESID 557 (V): CA 61.109 61.109 60.597 0.512 RESID 557 (V): CB 33.759 33.759 34.991 -1.232 RESID 557 (V): H 8.127 8.127 8.235 -0.108 RESID 558 (K): N 125.384 125.384 123.416 1.968 RESID 558 (K): HA 4.706 4.706 4.200 0.505 RESID 558 (K): C 175.534 175.534 174.986 0.548 RESID 558 (K): CA 54.886 54.886 53.388 1.498 RESID 558 (K): CB 34.673 34.673 34.854 -0.181 RESID 558 (K): H 8.289 8.289 8.096 0.193 RESID 559 (K): N 124.005 124.005 125.352 -1.347 RESID 559 (K): HA 4.310 4.310 4.181 0.129 RESID 559 (K): C 176.571 176.571 175.537 1.034 RESID 559 (K): CA 56.742 56.742 57.023 -0.281 RESID 559 (K): CB 33.362 33.362 30.906 2.456 RESID 559 (K): H 8.461 8.461 8.254 0.207 RESID 560 (S): N 117.195 117.195 119.532 -2.337 RESID 560 (S): HA 4.384 4.384 4.397 -0.013 RESID 560 (S): C 174.565 174.565 175.022 -0.457 RESID 560 (S): CA 58.434 58.434 59.250 -0.816 RESID 560 (S): CB 63.812 63.812 64.072 -0.260 RESID 560 (S): H 8.465 8.465 8.111 0.354 RESID 561 (S): N 118.149 118.149 119.307 -1.158 RESID 561 (S): HA 4.412 4.412 4.422 -0.010 RESID 561 (S): C 174.456 174.456 174.259 0.197 RESID 561 (S): CA 58.489 58.489 58.336 0.153 RESID 561 (S): CB 63.811 63.811 63.866 -0.055 RESID 561 (S): H 8.336 8.336 8.278 0.058 RESID 562 (V): N 121.332 121.332 125.170 -3.838 RESID 562 (V): HA 4.035 4.035 3.812 0.223 RESID 562 (V): C 176.066 176.066 175.662 0.404 RESID 562 (V): CA 62.446 62.446 63.690 -1.244 RESID 562 (V): CB 32.394 32.394 32.454 -0.060 RESID 562 (V): H 7.982 7.982 8.596 -0.614 RESID 563 (M): N 124.022 124.022 118.556 5.466 RESID 563 (M): HA 4.385 4.385 4.552 -0.167 RESID 563 (M): C 176.039 176.039 175.412 0.627 RESID 563 (M): CA 55.350 55.350 54.733 0.617 RESID 563 (M): CB 32.503 32.503 33.506 -1.003 RESID 563 (M): H 8.295 8.295 7.568 0.727 RESID 564 (R): N 122.677 122.677 121.758 0.919 RESID 564 (R): HA 4.262 4.262 4.272 -0.010 RESID 564 (R): C 176.298 176.298 176.180 0.118 RESID 564 (R): CA 56.087 56.087 56.307 -0.220 RESID 564 (R): CB 30.702 30.702 30.111 0.591 RESID 564 (R): H 8.295 8.295 8.371 -0.076 RESID 565 (E): N 121.945 121.945 125.574 -3.629 RESID 565 (E): HA 4.160 4.160 4.173 -0.013 RESID 565 (E): C 176.080 176.080 176.070 0.010 RESID 565 (E): CA 56.906 56.906 56.614 0.292 RESID 565 (E): CB 29.774 29.774 30.201 -0.427 RESID 565 (E): H 8.470 8.470 8.645 -0.175 RESID 566 (N): N 118.761 118.761 124.521 -5.760 RESID 566 (N): HA 4.617 4.617 4.672 -0.055 RESID 566 (N): C 175.315 175.315 174.626 0.689 RESID 566 (N): CA 53.193 53.193 53.603 -0.410 RESID 566 (N): CB 38.836 38.836 38.801 0.035 RESID 566 (N): H 8.341 8.341 8.579 -0.238 RESID 567 (E): N 121.349 121.349 126.982 -5.633 RESID 567 (E): HA 4.152 4.152 4.414 -0.262 RESID 567 (E): C 176.243 176.243 175.705 0.538 RESID 567 (E): CA 56.906 56.906 56.194 0.711 RESID 567 (E): CB 29.992 29.992 31.052 -1.060 RESID 567 (E): H 8.349 8.349 8.539 -0.190 RESID 568 (N): N 118.761 118.761 120.674 -1.913 RESID 568 (N): HA 4.712 4.712 4.581 0.131 RESID 568 (N): C 174.551 174.551 174.598 -0.047 RESID 568 (N): CA 53.193 53.193 53.950 -0.757 RESID 568 (N): CB 39.327 39.327 37.865 1.462 RESID 568 (N): H 8.397 8.397 8.531 -0.134 N HA C CA CB H RESID 451 (S): -4.144 0.062 -0.208 0.203 -0.097 -0.151 RESID 452 (G): -2.925 ----- -0.369 -0.561 ----- -0.662 RESID 453 (S): -0.198 -0.088 -1.381 -0.265 1.051 -0.014 RESID 454 (V): 1.210 0.904 -0.983 -0.661 0.922 0.168 RESID 455 (S): -1.767 -0.183 0.988 -0.245 -0.408 0.311 RESID 456 (I): -8.553 0.013 -0.437 -0.540 1.009 -0.544 RESID 457 (E): 0.556 0.006 -0.969 -3.129 -0.837 0.201 RESID 458 (E): 0.630 -0.449 -0.487 1.976 -0.774 -0.563 RESID 459 (I): 1.304 -0.219 -0.411 0.025 -1.656 -0.189 RESID 460 (D): -0.910 0.025 0.655 0.632 0.520 -0.782 RESID 461 (L): 8.764 0.025 -0.117 -0.282 -0.904 0.943 RESID 462 (E): -1.717 -0.451 0.069 -0.571 -1.212 -0.326 RESID 463 (G): -1.476 ----- 0.119 1.846 ----- -0.795 RESID 464 (K): -0.357 0.181 2.305 2.463 -0.578 1.321 RESID 465 (F): -3.644 0.736 1.729 1.234 -0.345 -0.228 RESID 466 (V): 0.712 -0.417 -1.245 1.714 0.763 -0.224 RESID 467 (Q): -1.044 0.580 -0.273 -0.867 4.841 0.077 RESID 468 (L): -5.427 0.199 -0.765 -1.384 1.321 0.389 RESID 469 (K): -1.032 0.108 -0.955 -0.112 1.927 -0.300 RESID 470 (N): -4.069 -0.445 -0.635 -0.341 -1.633 -0.302 RESID 471 (N): -0.256 0.043 -0.695 -0.050 0.920 0.137 RESID 472 (S): 0.707 0.299 -1.854 -0.331 1.559 0.746 RESID 473 (D): -4.830 0.001 -0.681 -1.591 -0.738 -0.499 RESID 474 (K): 0.518 0.127 -0.584 -0.244 2.065 0.768 RESID 475 (D): 2.086 -0.554 -1.139 -0.040 -0.122 0.182 RESID 476 (Q): -6.160 0.243 -1.475 -1.909 2.580 -0.373 RESID 477 (S): -1.844 0.070 1.393 -0.668 0.095 0.077 RESID 478 (L): 1.741 -1.577 0.286 -1.826 -1.802 0.320 RESID 479 (G): -2.006 ----- 1.538 2.155 ----- -0.912 RESID 480 (N): -2.764 -0.323 -0.414 1.956 -1.453 -1.153 RESID 481 (W): 3.069 -0.546 -0.324 1.064 -1.352 1.018 RESID 482 (R): -3.875 0.652 0.640 -0.196 0.529 0.006 RESID 483 (I): -4.651 0.038 -0.310 0.127 1.405 0.340 RESID 484 (K): -4.651 0.819 -0.514 -1.546 2.904 1.244 RESID 485 (R): -3.720 0.840 -0.864 -0.884 ----- 0.574 RESID 486 (Q): -0.365 -0.047 -0.055 0.088 2.078 0.331 RESID 487 (V): 2.227 -0.004 -1.156 0.039 0.299 -0.012 RESID 488 (L): 1.617 -0.090 -0.589 -0.555 -0.190 -0.228 RESID 489 (E): 0.615 -0.097 -1.011 0.450 -1.677 0.544 RESID 490 (G): 1.211 ----- -0.339 0.182 ----- 0.331 RESID 491 (E): -0.581 -0.247 0.677 1.032 -0.096 0.450 RESID 492 (E): -0.840 0.105 -0.267 0.525 3.289 -0.195 RESID 493 (I): 0.538 0.214 0.155 -0.064 1.493 0.581 RESID 494 (A): -6.221 0.869 -1.489 1.340 2.350 0.369 RESID 495 (Y): 0.031 -0.371 -1.157 0.255 2.079 0.157 RESID 496 (K): 0.379 0.412 0.029 -0.814 2.393 -0.282 RESID 497 (F): 2.155 -0.192 2.149 0.715 0.944 0.513 RESID 498 (T): 4.427 -0.257 ----- 1.828 -1.501 0.376 RESID 499 (P): ----- -0.626 0.585 1.621 0.927 ----- RESID 500 (K): -2.155 0.227 -0.372 -1.739 -0.059 0.188 RESID 501 (Y): 0.144 -0.676 0.996 3.227 -0.534 -0.310 RESID 502 (I): 2.292 -0.500 -1.064 -0.048 0.366 -0.738 RESID 503 (L): -0.842 0.044 0.474 -1.123 -0.698 0.123 RESID 504 (R): 4.070 -0.604 -0.650 1.606 -0.670 0.303 RESID 505 (A): -0.384 -0.891 0.242 1.209 0.441 0.204 RESID 506 (G): -0.444 ----- 0.296 1.591 ----- -1.171 RESID 507 (Q): -1.152 -0.352 -0.641 0.841 -0.694 0.370 RESID 508 (M): 1.284 0.699 1.742 -0.134 2.402 -0.147 RESID 509 (V): -0.055 0.231 -1.837 -1.251 -2.534 -0.072 RESID 510 (T): 0.024 -0.361 -1.771 0.574 -0.169 -0.231 RESID 511 (V): 5.296 -0.348 1.542 1.420 -0.669 0.150 RESID 512 (W): 2.316 0.241 1.196 -0.155 -0.704 0.761 RESID 513 (A): 3.147 -0.887 -0.083 1.531 -1.858 0.452 RESID 514 (A): 0.899 -0.218 1.362 0.082 -0.430 0.061 RESID 515 (G): -0.104 ----- -0.196 1.734 ----- 0.403 RESID 516 (A): -3.794 -0.231 0.278 1.229 1.121 0.164 RESID 517 (G): -0.661 ----- -0.653 0.937 ----- -0.613 RESID 518 (V): 3.977 -0.518 0.306 0.763 0.001 -0.011 RESID 519 (A): -0.373 -0.376 0.194 0.475 -0.406 -0.183 RESID 520 (H): -1.728 -0.379 1.383 2.287 2.662 -0.501 RESID 521 (S): -2.228 -0.073 ----- -0.105 -0.993 0.230 RESID 522 (P): ----- -0.778 ----- -0.162 -0.499 ----- RESID 523 (P): ----- -0.094 0.059 -0.199 2.358 ----- RESID 524 (S): 2.002 0.311 0.338 0.737 0.535 0.139 RESID 525 (T): 2.971 -0.247 -1.084 0.731 0.717 -0.193 RESID 526 (L): -0.785 0.040 0.180 -2.233 0.039 0.629 RESID 527 (V): 5.003 0.072 0.705 0.627 -1.267 2.553 RESID 528 (W): 2.079 0.307 -1.441 -2.158 -0.175 0.133 RESID 529 (K): -0.988 -0.342 0.257 1.175 -0.453 0.091 RESID 530 (G): -3.140 ----- -1.345 0.372 ----- -0.298 RESID 531 (Q): -0.343 -0.439 ----- -1.794 -1.019 -0.672 RESID 532 (S): 0.494 -0.778 -1.101 1.989 -0.492 -0.332 RESID 533 (S): -5.758 -0.339 -0.247 -2.359 0.358 -0.658 RESID 534 (W): 5.191 -0.030 0.882 1.745 0.114 2.210 RESID 535 (G): 0.001 ----- -2.062 -0.631 ----- 0.590 RESID 536 (T): -2.367 -0.840 -1.398 -2.101 0.914 -0.007 RESID 537 (G): -1.312 ----- -0.184 0.004 ----- -0.753 RESID 538 (E): -0.734 -0.136 1.077 0.695 -0.036 -0.277 RESID 539 (S): -2.071 0.416 0.888 -0.526 -0.203 -0.068 RESID 540 (F): -0.438 0.011 3.142 -0.187 -0.613 0.162 RESID 542 (T): ----- 0.307 -1.088 -0.334 0.301 ----- RESID 543 (V): -2.042 0.343 -0.745 -0.559 1.691 0.381 RESID 544 (L): 1.673 0.072 -0.425 -0.503 1.110 0.268 RESID 545 (V): -0.219 0.256 1.510 -0.374 0.090 0.721 RESID 546 (N): -3.545 -1.251 1.749 -0.844 -2.684 -0.164 RESID 547 (A): -1.247 -0.238 -0.150 0.442 -0.227 -2.009 RESID 548 (D): -2.274 0.144 -1.506 -0.770 0.614 -0.852 RESID 549 (G): -0.580 ----- 0.461 0.214 ----- -0.011 RESID 550 (E): 2.005 -0.257 0.109 0.194 -0.363 -0.412 RESID 551 (E): -0.734 0.095 0.466 -0.094 -0.698 -0.088 RESID 552 (V): -0.435 0.237 1.022 -0.482 0.545 0.631 RESID 553 (A): 0.586 0.097 0.084 1.317 0.402 0.106 RESID 554 (M): -2.439 0.157 0.463 -0.562 -1.632 0.313 RESID 555 (R): -3.780 0.129 ----- 0.745 0.021 -0.195 RESID 556 (T): ----- 0.254 -1.413 -1.532 1.406 ----- RESID 557 (V): -2.208 -0.058 0.730 0.512 -1.232 -0.108 RESID 558 (K): 1.968 0.505 0.548 1.498 -0.181 0.193 RESID 559 (K): -1.347 0.129 1.034 -0.281 2.456 0.207 RESID 560 (S): -2.337 -0.013 -0.457 -0.816 -0.260 0.354 RESID 561 (S): -1.158 -0.010 0.197 0.153 -0.055 0.058 RESID 562 (V): -3.838 0.223 0.404 -1.244 -0.060 -0.614 RESID 563 (M): 5.466 -0.167 0.627 0.617 -1.003 0.727 RESID 564 (R): 0.919 -0.010 0.118 -0.220 0.591 -0.076 RESID 565 (E): -3.629 -0.013 0.010 0.292 -0.427 -0.175 RESID 566 (N): -5.760 -0.055 0.689 -0.410 0.035 -0.238 RESID 567 (E): -5.633 -0.262 0.538 0.711 -1.060 -0.190 RESID 568 (N): -1.913 0.131 -0.047 -0.757 1.462 -0.134 DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 113 Average Difference: 0.603 +/- 2.813 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 129 Average Difference: 0.027 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 113 Average Difference: 0.035 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 118 Average Difference: -0.097 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 106 Average Difference: -0.203 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 113 Average Difference: -0.044 +/- 0.596 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 125.171 0.009 RESID 450 (A): HA 4.706 4.706 4.236 0.470 RESID 450 (A): C 177.226 177.226 177.069 0.157 RESID 450 (A): CA 52.757 52.757 52.725 0.032 RESID 450 (A): CB 20.411 20.411 18.284 2.127 RESID 450 (A): H 8.484 8.484 8.503 -0.019 RESID 451 (S): N 115.714 115.714 121.102 -5.388 RESID 451 (S): HA 4.513 4.513 4.636 -0.123 RESID 451 (S): C 174.742 174.742 175.064 -0.322 RESID 451 (S): CA 58.516 58.516 57.335 1.181 RESID 451 (S): CB 64.159 64.159 62.879 1.280 RESID 451 (S): H 8.487 8.487 8.042 0.445 RESID 452 (G): N 111.509 111.509 115.035 -3.526 RESID 452 (G): C 174.401 174.401 174.825 -0.424 RESID 452 (G): CA 45.059 45.059 47.033 -1.974 RESID 452 (G): H 8.198 8.198 8.708 -0.510 RESID 453 (S): N 116.191 116.191 114.680 1.511 RESID 453 (S): HA 4.364 4.364 4.509 -0.145 RESID 453 (S): C 173.432 173.432 172.581 0.851 RESID 453 (S): CA 59.744 59.744 59.685 0.059 RESID 453 (S): CB 64.335 64.335 64.372 -0.037 RESID 453 (S): H 8.494 8.494 8.144 0.350 RESID 454 (V): N 121.656 121.656 121.507 0.149 RESID 454 (V): HA 5.035 5.035 4.602 0.433 RESID 454 (V): C 174.606 174.606 175.186 -0.580 RESID 454 (V): CA 61.055 61.055 60.849 0.206 RESID 454 (V): CB 32.503 32.503 34.426 -1.923 RESID 454 (V): H 7.830 7.830 7.807 0.023 RESID 455 (S): N 119.323 119.323 119.318 0.005 RESID 455 (S): HA 4.672 4.672 4.878 -0.206 RESID 455 (S): C 174.426 174.426 173.805 0.621 RESID 455 (S): CA 55.268 55.268 56.173 -0.905 RESID 455 (S): CB 65.162 65.162 66.267 -1.105 RESID 455 (S): H 9.065 9.065 8.600 0.465 RESID 456 (I): N 119.468 119.468 121.616 -2.148 RESID 456 (I): HA 4.180 4.180 4.249 -0.069 RESID 456 (I): C 175.506 175.506 176.482 -0.976 RESID 456 (I): CA 61.328 61.328 61.638 -0.310 RESID 456 (I): CB 37.962 37.962 36.926 1.036 RESID 456 (I): H 8.295 8.295 8.623 -0.328 RESID 457 (E): N 129.726 129.726 129.827 -0.101 RESID 457 (E): HA 4.228 4.228 4.189 0.039 RESID 457 (E): C 175.179 175.179 176.263 -1.084 RESID 457 (E): CA 55.432 55.432 58.678 -3.245 RESID 457 (E): CB 30.142 30.142 30.602 -0.459 RESID 457 (E): H 8.393 8.393 8.584 -0.191 RESID 458 (E): N 117.076 117.076 115.296 1.780 RESID 458 (E): HA 4.168 4.168 4.668 -0.500 RESID 458 (E): C 174.701 174.701 174.501 0.200 RESID 458 (E): CA 56.906 56.906 55.428 1.478 RESID 458 (E): CB 31.848 31.848 34.081 -2.232 RESID 458 (E): H 7.489 7.489 7.902 -0.413 RESID 459 (I): N 122.183 122.183 119.786 2.397 RESID 459 (I): HA 3.764 3.764 3.971 -0.207 RESID 459 (I): C 174.169 174.169 174.702 -0.533 RESID 459 (I): CA 59.526 59.526 59.362 0.164 RESID 459 (I): CB 40.309 40.309 41.265 -0.956 RESID 459 (I): H 8.126 8.126 8.271 -0.145 RESID 460 (D): N 123.205 123.205 124.157 -0.952 RESID 460 (D): HA 4.183 4.183 4.199 -0.016 RESID 460 (D): C 178.318 178.318 177.793 0.525 RESID 460 (D): CA 53.930 53.930 54.050 -0.119 RESID 460 (D): CB 42.807 42.807 42.238 0.569 RESID 460 (D): H 6.704 6.704 7.349 -0.645 RESID 461 (L): N 128.551 128.551 122.863 5.688 RESID 461 (L): HA 4.064 4.064 4.181 -0.117 RESID 461 (L): C 177.513 177.513 178.521 -1.008 RESID 461 (L): CA 57.124 57.124 56.959 0.165 RESID 461 (L): CB 41.237 41.237 41.501 -0.264 RESID 461 (L): H 9.012 9.012 8.435 0.577 RESID 462 (E): N 115.101 115.101 119.208 -4.107 RESID 462 (E): HA 4.283 4.283 4.494 -0.211 RESID 462 (E): C 177.062 177.062 177.133 -0.071 RESID 462 (E): CA 55.759 55.759 57.086 -1.327 RESID 462 (E): CB 29.569 29.569 30.604 -1.035 RESID 462 (E): H 7.588 7.588 8.252 -0.664 RESID 463 (G): N 106.299 106.299 105.793 0.506 RESID 463 (G): C 174.824 174.824 175.140 -0.316 RESID 463 (G): CA 46.806 46.806 44.676 2.130 RESID 463 (G): H 7.372 7.372 8.026 -0.654 RESID 464 (K): N 118.744 118.744 119.180 -0.436 RESID 464 (K): HA 4.562 4.562 4.266 0.296 RESID 464 (K): C 177.076 177.076 175.521 1.555 RESID 464 (K): CA 59.963 59.963 58.275 1.688 RESID 464 (K): CB 33.111 33.111 33.294 -0.183 RESID 464 (K): H 9.547 9.547 8.208 1.339 RESID 465 (F): N 109.125 109.125 112.052 -2.927 RESID 465 (F): HA 5.514 5.514 5.353 0.161 RESID 465 (F): C 174.183 174.183 172.865 1.318 RESID 465 (F): CA 56.632 56.632 55.271 1.361 RESID 465 (F): CB 40.599 40.599 41.137 -0.538 RESID 465 (F): H 6.740 6.740 7.038 -0.298 RESID 466 (V): N 119.579 119.579 119.854 -0.275 RESID 466 (V): HA 3.709 3.709 4.188 -0.479 RESID 466 (V): C 172.668 172.668 174.470 -1.802 RESID 466 (V): CA 62.692 62.692 61.356 1.336 RESID 466 (V): CB 36.215 36.215 33.950 2.265 RESID 466 (V): H 7.628 7.628 8.943 -1.315 RESID 467 (Q): N 126.831 126.831 127.780 -0.949 RESID 467 (Q): HA 5.449 5.449 4.826 0.623 RESID 467 (Q): C 174.797 174.797 174.923 -0.126 RESID 467 (Q): CA 54.121 54.121 54.873 -0.752 RESID 467 (Q): CB 34.623 34.623 29.545 5.078 RESID 467 (Q): H 8.392 8.392 8.499 -0.107 RESID 468 (L): N 123.018 123.018 129.067 -6.049 RESID 468 (L): HA 5.422 5.422 5.222 0.200 RESID 468 (L): C 175.588 175.588 175.286 0.302 RESID 468 (L): CA 52.702 52.702 53.747 -1.045 RESID 468 (L): CB 45.046 45.046 44.748 0.298 RESID 468 (L): H 9.103 9.103 8.950 0.153 RESID 469 (K): N 118.983 118.983 122.726 -3.743 RESID 469 (K): HA 4.852 4.852 4.890 -0.038 RESID 469 (K): C 173.309 173.309 174.930 -1.621 RESID 469 (K): CA 54.994 54.994 53.823 1.171 RESID 469 (K): CB 38.246 38.246 35.889 2.357 RESID 469 (K): H 8.496 8.496 8.625 -0.129 RESID 470 (N): N 121.758 121.758 124.533 -2.775 RESID 470 (N): HA 4.788 4.788 4.623 0.165 RESID 470 (N): C 174.496 174.496 174.811 -0.315 RESID 470 (N): CA 51.119 51.119 52.928 -1.809 RESID 470 (N): CB 37.559 37.559 39.354 -1.795 RESID 470 (N): H 8.283 8.283 8.728 -0.445 RESID 471 (N): N 122.422 122.422 124.201 -1.779 RESID 471 (N): HA 4.588 4.588 4.788 -0.200 RESID 471 (N): C 174.810 174.810 174.312 0.498 RESID 471 (N): CA 53.985 53.985 53.236 0.749 RESID 471 (N): CB 39.600 39.600 39.316 0.284 RESID 471 (N): H 8.681 8.681 8.463 0.218 RESID 472 (S): N 116.446 116.446 116.087 0.359 RESID 472 (S): HA 4.719 4.719 4.557 0.162 RESID 472 (S): C 172.804 172.804 174.520 -1.716 RESID 472 (S): CA 57.288 57.288 58.411 -1.123 RESID 472 (S): CB 66.241 66.241 64.727 1.514 RESID 472 (S): H 8.370 8.370 7.427 0.943 RESID 473 (D): N 117.706 117.706 122.279 -4.573 RESID 473 (D): HA 4.474 4.474 4.572 -0.098 RESID 473 (D): C 175.343 175.343 175.394 -0.051 RESID 473 (D): CA 53.521 53.521 55.999 -2.478 RESID 473 (D): CB 40.322 40.322 41.064 -0.742 RESID 473 (D): H 8.254 8.254 8.827 -0.573 RESID 474 (K): N 120.209 120.209 117.344 2.865 RESID 474 (K): HA 4.569 4.569 4.431 0.138 RESID 474 (K): C 175.397 175.397 174.466 0.931 RESID 474 (K): CA 54.012 54.012 54.047 -0.035 RESID 474 (K): CB 35.383 35.383 34.684 0.699 RESID 474 (K): H 8.305 8.305 7.503 0.802 RESID 475 (D): N 124.993 124.993 118.228 6.765 RESID 475 (D): HA 3.975 3.975 4.401 -0.426 RESID 475 (D): C 174.810 174.810 175.785 -0.975 RESID 475 (D): CA 54.995 54.995 54.277 0.718 RESID 475 (D): CB 40.364 40.364 40.333 0.031 RESID 475 (D): H 8.722 8.722 8.332 0.390 RESID 476 (Q): N 120.549 120.549 124.987 -4.438 RESID 476 (Q): HA 4.436 4.436 4.357 0.079 RESID 476 (Q): C 174.019 174.019 174.976 -0.957 RESID 476 (Q): CA 53.138 53.138 54.618 -1.480 RESID 476 (Q): CB 31.466 31.466 29.440 2.026 RESID 476 (Q): H 7.878 7.878 8.326 -0.448 RESID 477 (S): N 121.537 121.537 121.895 -0.358 RESID 477 (S): HA 4.229 4.229 4.235 -0.006 RESID 477 (S): C 174.565 174.565 173.872 0.693 RESID 477 (S): CA 58.706 58.706 58.948 -0.242 RESID 477 (S): CB 62.965 62.965 62.939 0.026 RESID 477 (S): H 8.748 8.748 8.582 0.166 RESID 478 (L): N 127.751 127.751 125.856 1.895 RESID 478 (L): HA 2.631 2.631 4.372 -1.741 RESID 478 (L): C 176.789 176.789 176.300 0.489 RESID 478 (L): CA 52.102 52.102 53.749 -1.647 RESID 478 (L): CB 42.343 42.343 43.703 -1.360 RESID 478 (L): H 7.856 7.856 7.991 -0.135 RESID 479 (G): N 107.525 107.525 106.508 1.017 RESID 479 (G): C 176.653 176.653 175.203 1.450 RESID 479 (G): CA 48.062 48.062 45.588 2.474 RESID 479 (G): H 7.728 7.728 8.712 -0.984 RESID 480 (N): N 117.059 117.059 120.397 -3.338 RESID 480 (N): HA 4.255 4.255 4.593 -0.338 RESID 480 (N): C 174.961 174.961 175.539 -0.578 RESID 480 (N): CA 56.360 56.360 53.897 2.463 RESID 480 (N): CB 37.416 37.416 38.749 -1.333 RESID 480 (N): H 7.552 7.552 8.691 -1.139 RESID 481 (W): N 122.166 122.166 121.251 0.915 RESID 481 (W): HA 4.477 4.477 4.673 -0.196 RESID 481 (W): C 175.575 175.575 175.783 -0.208 RESID 481 (W): CA 58.762 58.762 58.374 0.388 RESID 481 (W): CB 28.041 28.041 29.772 -1.731 RESID 481 (W): H 8.914 8.914 8.144 0.770 RESID 482 (R): N 116.480 116.480 118.597 -2.117 RESID 482 (R): HA 5.968 5.968 5.144 0.824 RESID 482 (R): C 175.807 175.807 175.196 0.611 RESID 482 (R): CA 54.121 54.121 54.971 -0.850 RESID 482 (R): CB 35.124 35.124 33.263 1.861 RESID 482 (R): H 9.147 9.147 9.051 0.096 RESID 483 (I): N 119.579 119.579 125.995 -6.416 RESID 483 (I): HA 4.985 4.985 4.776 0.209 RESID 483 (I): C 175.670 175.670 175.792 -0.122 RESID 483 (I): CA 60.400 60.400 61.246 -0.846 RESID 483 (I): CB 40.227 40.227 38.396 1.831 RESID 483 (I): H 9.000 9.000 8.864 0.136 RESID 484 (K): N 124.737 124.737 127.918 -3.181 RESID 484 (K): HA 5.463 5.463 5.024 0.439 RESID 484 (K): C 175.575 175.575 176.099 -0.524 RESID 484 (K): CA 54.613 54.613 56.140 -1.527 RESID 484 (K): CB 35.041 35.041 34.109 0.932 RESID 484 (K): H 9.678 9.678 8.584 1.094 RESID 485 (R): N 124.090 124.090 123.342 0.748 RESID 485 (R): HA 5.525 5.525 4.981 0.544 RESID 485 (R): C 174.155 174.155 173.675 0.480 RESID 485 (R): CA 53.903 53.903 55.356 -1.453 RESID 485 (R): H 9.314 9.314 8.924 0.390 RESID 486 (Q): N 126.576 126.576 128.327 -1.751 RESID 486 (Q): HA 4.842 4.842 5.261 -0.419 RESID 486 (Q): C 174.991 174.991 174.227 0.764 RESID 486 (Q): CA 54.831 54.831 54.261 0.570 RESID 486 (Q): CB 31.465 31.465 31.489 -0.024 RESID 486 (Q): H 8.831 8.831 8.661 0.170 RESID 487 (V): N 126.712 126.712 125.924 0.788 RESID 487 (V): HA 4.266 4.266 4.391 -0.125 RESID 487 (V): C 175.916 175.916 177.489 -1.573 RESID 487 (V): CA 61.820 61.820 62.318 -0.498 RESID 487 (V): CB 32.803 32.803 32.395 0.408 RESID 487 (V): H 8.786 8.786 8.737 0.049 RESID 488 (L): N 127.274 127.274 126.771 0.503 RESID 488 (L): HA 4.085 4.085 3.979 0.106 RESID 488 (L): C 177.158 177.158 178.226 -1.068 RESID 488 (L): CA 56.906 56.906 58.208 -1.302 RESID 488 (L): CB 41.374 41.374 42.217 -0.843 RESID 488 (L): H 8.316 8.316 8.739 -0.423 RESID 489 (E): N 119.647 119.647 117.435 2.212 RESID 489 (E): HA 4.112 4.112 4.184 -0.072 RESID 489 (E): C 176.230 176.230 176.867 -0.637 RESID 489 (E): CA 57.015 57.015 58.061 -1.046 RESID 489 (E): CB 28.149 28.149 29.631 -1.482 RESID 489 (E): H 8.636 8.636 8.667 -0.031 RESID 490 (G): N 108.819 108.819 104.749 4.070 RESID 490 (G): C 173.568 173.568 173.566 0.002 RESID 490 (G): CA 44.773 44.773 44.827 -0.054 RESID 490 (G): H 8.160 8.160 7.586 0.574 RESID 491 (E): N 121.009 121.009 123.419 -2.410 RESID 491 (E): HA 4.323 4.323 4.161 0.162 RESID 491 (E): C 175.725 175.725 175.709 0.016 RESID 491 (E): CA 56.196 56.196 56.736 -0.540 RESID 491 (E): CB 30.865 30.865 28.763 2.102 RESID 491 (E): H 8.320 8.320 8.377 -0.057 RESID 492 (E): N 123.426 123.426 125.070 -1.644 RESID 492 (E): HA 5.054 5.054 4.998 0.056 RESID 492 (E): C 175.930 175.930 176.124 -0.194 RESID 492 (E): CA 55.650 55.650 55.014 0.636 RESID 492 (E): CB 32.312 32.312 29.371 2.941 RESID 492 (E): H 8.594 8.594 8.506 0.088 RESID 493 (I): N 119.732 119.732 117.690 2.042 RESID 493 (I): HA 4.788 4.788 4.918 -0.130 RESID 493 (I): C 174.647 174.647 174.270 0.377 RESID 493 (I): CA 60.181 60.181 59.486 0.695 RESID 493 (I): CB 41.183 41.183 41.303 -0.121 RESID 493 (I): H 8.523 8.523 8.672 -0.149 RESID 494 (A): N 122.166 122.166 122.706 -0.540 RESID 494 (A): HA 5.521 5.521 5.166 0.355 RESID 494 (A): C 174.606 174.606 175.800 -1.194 RESID 494 (A): CA 51.528 51.528 51.832 -0.304 RESID 494 (A): CB 22.239 22.239 21.281 0.958 RESID 494 (A): H 8.741 8.741 8.409 0.332 RESID 495 (Y): N 126.729 126.729 126.287 0.442 RESID 495 (Y): HA 3.094 3.094 3.831 -0.737 RESID 495 (Y): C 173.036 173.036 173.353 -0.317 RESID 495 (Y): CA 56.905 56.905 55.959 0.946 RESID 495 (Y): CB 40.269 40.269 39.477 0.792 RESID 495 (Y): H 8.462 8.462 8.606 -0.144 RESID 496 (K): N 128.108 128.108 126.646 1.462 RESID 496 (K): HA 4.822 4.822 4.414 0.408 RESID 496 (K): C 174.906 174.906 174.843 0.063 RESID 496 (K): CA 53.739 53.739 54.745 -1.006 RESID 496 (K): CB 34.782 34.782 33.771 1.011 RESID 496 (K): H 7.010 7.010 7.558 -0.548 RESID 497 (F): N 125.299 125.299 121.094 4.205 RESID 497 (F): HA 3.932 3.932 4.148 -0.216 RESID 497 (F): C 177.990 177.990 175.953 2.037 RESID 497 (F): CA 59.007 59.007 58.125 0.882 RESID 497 (F): CB 40.981 40.981 40.049 0.932 RESID 497 (F): H 8.509 8.509 8.307 0.202 RESID 498 (T): N 116.191 116.191 112.207 3.984 RESID 498 (T): HA 4.417 4.417 4.654 -0.237 RESID 498 (T): CA 60.855 60.855 59.338 1.517 RESID 498 (T): CB 68.019 68.019 69.412 -1.393 RESID 498 (T): H 8.688 8.688 8.362 0.326 RESID 499 (P): HA 3.948 3.948 4.300 -0.352 RESID 499 (P): C 177.444 177.444 176.945 0.499 RESID 499 (P): CA 66.077 66.077 65.126 0.951 RESID 499 (P): CB 32.776 32.776 31.838 0.938 RESID 500 (K): N 113.552 113.552 114.046 -0.494 RESID 500 (K): HA 4.385 4.385 4.203 0.182 RESID 500 (K): C 176.325 176.325 176.620 -0.295 RESID 500 (K): CA 54.995 54.995 56.369 -1.374 RESID 500 (K): CB 31.793 31.793 31.919 -0.126 RESID 500 (K): H 8.016 8.016 7.832 0.184 RESID 501 (Y): N 121.860 121.860 122.207 -0.347 RESID 501 (Y): HA 3.730 3.730 4.300 -0.570 RESID 501 (Y): C 174.838 174.838 174.314 0.524 RESID 501 (Y): CA 62.310 62.310 59.696 2.614 RESID 501 (Y): CB 38.781 38.781 39.278 -0.497 RESID 501 (Y): H 7.460 7.460 7.765 -0.305 RESID 502 (I): N 129.487 129.487 127.595 1.892 RESID 502 (I): HA 3.928 3.928 4.289 -0.361 RESID 502 (I): C 172.968 172.968 173.517 -0.549 RESID 502 (I): CA 59.308 59.308 59.529 -0.221 RESID 502 (I): CB 40.910 40.910 41.492 -0.582 RESID 502 (I): H 7.168 7.168 7.449 -0.281 RESID 503 (L): N 128.278 128.278 128.227 0.051 RESID 503 (L): HA 4.493 4.493 4.463 0.030 RESID 503 (L): C 175.834 175.834 175.228 0.606 RESID 503 (L): CA 51.965 51.965 53.955 -1.990 RESID 503 (L): CB 42.548 42.548 43.558 -1.010 RESID 503 (L): H 8.483 8.483 8.331 0.152 RESID 504 (R): N 129.589 129.589 124.961 4.628 RESID 504 (R): HA 3.743 3.743 4.197 -0.454 RESID 504 (R): C 175.233 175.233 175.490 -0.257 RESID 504 (R): CA 56.851 56.851 55.550 1.301 RESID 504 (R): CB 30.292 30.292 30.730 -0.438 RESID 504 (R): H 8.673 8.673 8.364 0.309 RESID 505 (A): N 123.205 123.205 125.142 -1.937 RESID 505 (A): HA 3.522 3.522 4.108 -0.586 RESID 505 (A): C 178.441 178.441 178.144 0.297 RESID 505 (A): CA 53.794 53.794 52.992 0.802 RESID 505 (A): CB 18.910 18.910 18.161 0.749 RESID 505 (A): H 8.564 8.564 8.426 0.138 RESID 506 (G): N 112.241 112.241 113.188 -0.947 RESID 506 (G): C 174.278 174.278 174.735 -0.457 RESID 506 (G): CA 46.725 46.725 45.064 1.661 RESID 506 (G): H 7.381 7.381 8.598 -1.217 RESID 507 (Q): N 117.382 117.382 118.963 -1.581 RESID 507 (Q): HA 4.364 4.364 4.548 -0.184 RESID 507 (Q): C 173.937 173.937 175.009 -1.072 RESID 507 (Q): CA 54.558 54.558 54.971 -0.413 RESID 507 (Q): CB 30.073 30.073 30.303 -0.230 RESID 507 (Q): H 7.996 7.996 7.803 0.193 RESID 508 (M): N 116.957 116.957 114.077 2.880 RESID 508 (M): HA 5.388 5.388 5.240 0.148 RESID 508 (M): C 175.807 175.807 174.193 1.614 RESID 508 (M): CA 54.067 54.067 54.748 -0.681 RESID 508 (M): CB 37.198 37.198 36.932 0.266 RESID 508 (M): H 8.092 8.092 8.389 -0.297 RESID 509 (V): N 119.340 119.340 124.046 -4.706 RESID 509 (V): HA 4.956 4.956 4.631 0.325 RESID 509 (V): C 172.217 172.217 174.737 -2.520 RESID 509 (V): CA 59.471 59.471 60.291 -0.820 RESID 509 (V): CB 33.676 33.676 33.905 -0.229 RESID 509 (V): H 8.534 8.534 8.798 -0.264 RESID 510 (T): N 124.533 124.533 126.421 -1.888 RESID 510 (T): HA 4.586 4.586 4.702 -0.116 RESID 510 (T): C 172.215 172.215 174.343 -2.128 RESID 510 (T): CA 62.119 62.119 62.424 -0.305 RESID 510 (T): CB 69.407 69.407 68.522 0.885 RESID 510 (T): H 8.301 8.301 8.706 -0.405 RESID 511 (V): N 127.002 127.002 127.796 -0.794 RESID 511 (V): HA 4.596 4.596 4.675 -0.079 RESID 511 (V): C 176.667 176.667 175.587 1.080 RESID 511 (V): CA 61.382 61.382 62.179 -0.797 RESID 511 (V): CB 30.945 30.945 31.125 -0.180 RESID 511 (V): H 8.796 8.796 8.609 0.187 RESID 512 (W): N 131.479 131.479 129.346 2.133 RESID 512 (W): HA 5.338 5.338 5.333 0.005 RESID 512 (W): C 176.885 176.885 175.205 1.680 RESID 512 (W): CA 56.442 56.442 56.603 -0.161 RESID 512 (W): CB 30.701 30.701 32.329 -1.628 RESID 512 (W): H 9.924 9.924 8.402 1.522 RESID 513 (A): N 123.954 123.954 121.169 2.785 RESID 513 (A): HA 4.308 4.308 4.752 -0.444 RESID 513 (A): C 178.140 178.140 178.209 -0.069 RESID 513 (A): CA 52.211 52.211 50.858 1.353 RESID 513 (A): CB 18.745 18.745 20.183 -1.438 RESID 513 (A): H 9.048 9.048 8.679 0.369 RESID 514 (A): N 125.146 125.146 126.140 -0.994 RESID 514 (A): HA 3.951 3.951 4.088 -0.137 RESID 514 (A): C 179.519 179.519 178.967 0.552 RESID 514 (A): CA 54.804 54.804 54.953 -0.149 RESID 514 (A): CB 18.582 18.582 18.970 -0.388 RESID 514 (A): H 8.341 8.341 8.300 0.041 RESID 515 (G): N 103.388 103.388 105.245 -1.857 RESID 515 (G): C 174.674 174.674 174.806 -0.132 RESID 515 (G): CA 45.878 45.878 45.362 0.516 RESID 515 (G): H 7.996 7.996 7.970 0.026 RESID 516 (A): N 120.140 120.140 123.666 -3.526 RESID 516 (A): HA 4.344 4.344 4.316 0.028 RESID 516 (A): C 177.690 177.690 178.288 -0.598 RESID 516 (A): CA 53.139 53.139 52.523 0.616 RESID 516 (A): CB 20.547 20.547 19.815 0.732 RESID 516 (A): H 7.474 7.474 7.354 0.120 RESID 517 (G): N 105.720 105.720 107.282 -1.562 RESID 517 (G): C 173.650 173.650 174.014 -0.364 RESID 517 (G): CA 46.014 46.014 45.069 0.945 RESID 517 (G): H 7.779 7.779 7.949 -0.170 RESID 518 (V): N 121.537 121.537 118.958 2.579 RESID 518 (V): HA 3.585 3.585 4.116 -0.531 RESID 518 (V): C 174.851 174.851 174.946 -0.095 RESID 518 (V): CA 61.274 61.274 60.769 0.505 RESID 518 (V): CB 33.376 33.376 33.143 0.233 RESID 518 (V): H 7.499 7.499 7.664 -0.165 RESID 519 (A): N 128.295 128.295 129.262 -0.967 RESID 519 (A): HA 4.192 4.192 4.359 -0.167 RESID 519 (A): C 176.680 176.680 176.470 0.210 RESID 519 (A): CA 51.283 51.283 51.547 -0.264 RESID 519 (A): CB 19.292 19.292 19.266 0.026 RESID 519 (A): H 7.960 7.960 8.079 -0.119 RESID 520 (H): N 122.643 122.643 123.745 -1.102 RESID 520 (H): HA 4.033 4.033 4.424 -0.391 RESID 520 (H): C 175.793 175.793 174.335 1.458 RESID 520 (H): CA 58.653 58.653 55.938 2.715 RESID 520 (H): CB 32.285 32.285 29.982 2.303 RESID 520 (H): H 8.394 8.394 8.885 -0.491 RESID 521 (S): N 121.247 121.247 124.379 -3.132 RESID 521 (S): HA 4.629 4.629 4.862 -0.233 RESID 521 (S): CA 55.843 55.843 56.007 -0.164 RESID 521 (S): CB 62.367 62.367 63.672 -1.305 RESID 521 (S): H 8.569 8.569 8.260 0.309 RESID 522 (P): HA 4.002 4.002 4.847 -0.845 RESID 522 (P): CA 62.244 62.244 62.491 -0.247 RESID 522 (P): CB 30.931 30.931 31.576 -0.645 RESID 523 (P): HA 4.672 4.672 4.808 -0.136 RESID 523 (P): C 177.786 177.786 177.965 -0.179 RESID 523 (P): CA 64.003 64.003 64.420 -0.417 RESID 523 (P): CB 34.905 34.905 32.232 2.673 RESID 524 (S): N 117.212 117.212 116.318 0.894 RESID 524 (S): HA 4.678 4.678 4.772 -0.094 RESID 524 (S): C 174.851 174.851 174.440 0.411 RESID 524 (S): CA 61.874 61.874 60.858 1.016 RESID 524 (S): CB 64.057 64.057 63.701 0.356 RESID 524 (S): H 8.463 8.463 8.389 0.074 RESID 525 (T): N 121.588 121.588 118.737 2.851 RESID 525 (T): HA 4.859 4.859 4.991 -0.132 RESID 525 (T): C 172.094 172.094 172.474 -0.380 RESID 525 (T): CA 62.309 62.309 61.954 0.355 RESID 525 (T): CB 70.281 70.281 70.124 0.157 RESID 525 (T): H 7.631 7.631 8.075 -0.444 RESID 526 (L): N 127.274 127.274 131.278 -4.004 RESID 526 (L): HA 5.131 5.131 4.588 0.543 RESID 526 (L): C 175.916 175.916 174.537 1.379 RESID 526 (L): CA 52.075 52.075 53.196 -1.121 RESID 526 (L): CB 43.790 43.790 44.407 -0.617 RESID 526 (L): H 8.977 8.977 8.222 0.755 RESID 527 (V): N 124.056 124.056 127.352 -3.296 RESID 527 (V): HA 4.869 4.869 4.229 0.640 RESID 527 (V): C 176.230 176.230 175.297 0.933 RESID 527 (V): CA 61.519 61.519 61.843 -0.324 RESID 527 (V): CB 33.704 33.704 31.983 1.721 RESID 527 (V): H 10.724 10.724 7.175 3.549 RESID 528 (W): N 132.586 132.586 131.564 1.022 RESID 528 (W): HA 4.965 4.965 4.041 0.924 RESID 528 (W): C 173.391 173.391 174.423 -1.032 RESID 528 (W): CA 53.303 53.303 55.298 -1.995 RESID 528 (W): CB 28.245 28.245 28.310 -0.065 RESID 528 (W): H 9.400 9.400 8.690 0.710 RESID 529 (K): N 126.644 126.644 128.435 -1.791 RESID 529 (K): HA 3.839 3.839 4.102 -0.263 RESID 529 (K): C 177.581 177.581 177.130 0.451 RESID 529 (K): CA 58.543 58.543 57.379 1.164 RESID 529 (K): CB 32.176 32.176 32.615 -0.439 RESID 529 (K): H 8.153 8.153 8.007 0.146 RESID 530 (G): N 110.385 110.385 113.640 -3.255 RESID 530 (G): C 172.367 172.367 173.577 -1.210 RESID 530 (G): CA 45.278 45.278 44.610 0.668 RESID 530 (G): H 8.363 8.363 8.554 -0.191 RESID 531 (Q): N 121.162 121.162 121.664 -0.502 RESID 531 (Q): HA 3.972 3.972 4.347 -0.375 RESID 531 (Q): CA 52.620 52.620 53.726 -1.106 RESID 531 (Q): CB 27.595 27.595 28.983 -1.389 RESID 531 (Q): H 6.815 6.815 7.012 -0.197 RESID 532 (S): N 122.728 122.728 121.367 1.361 RESID 532 (S): HA 3.866 3.866 4.382 -0.516 RESID 532 (S): C 174.537 174.537 175.878 -1.341 RESID 532 (S): CA 61.983 61.983 60.468 1.515 RESID 532 (S): CB 62.802 62.802 63.311 -0.509 RESID 532 (S): H 8.662 8.662 9.030 -0.368 RESID 533 (S): N 110.811 110.811 116.077 -5.266 RESID 533 (S): HA 4.240 4.240 4.502 -0.262 RESID 533 (S): C 174.087 174.087 174.179 -0.092 RESID 533 (S): CA 56.633 56.633 59.164 -2.531 RESID 533 (S): CB 64.658 64.658 64.571 0.087 RESID 533 (S): H 7.134 7.134 7.974 -0.840 RESID 534 (W): N 126.133 126.133 122.056 4.077 RESID 534 (W): HA 4.098 4.098 4.243 -0.145 RESID 534 (W): C 176.066 176.066 175.377 0.689 RESID 534 (W): CA 60.127 60.127 57.343 2.784 RESID 534 (W): CB 28.764 28.764 28.759 0.004 RESID 534 (W): H 9.764 9.764 7.873 1.891 RESID 535 (G): N 105.907 105.907 105.268 0.639 RESID 535 (G): C 172.217 172.217 174.166 -1.949 RESID 535 (G): CA 44.240 44.240 44.994 -0.754 RESID 535 (G): H 8.095 8.095 7.934 0.162 RESID 536 (T): N 111.253 111.253 112.208 -0.955 RESID 536 (T): HA 3.859 3.859 4.759 -0.900 RESID 536 (T): C 172.872 172.872 174.755 -1.883 RESID 536 (T): CA 59.635 59.635 61.018 -1.383 RESID 536 (T): CB 70.526 70.526 69.745 0.781 RESID 536 (T): H 7.913 7.913 7.613 0.300 RESID 537 (G): N 107.712 107.712 110.855 -3.143 RESID 537 (G): C 172.709 172.709 173.031 -0.322 RESID 537 (G): CA 45.166 45.166 45.468 -0.302 RESID 537 (G): H 7.533 7.533 8.278 -0.745 RESID 538 (E): N 118.864 118.864 121.143 -2.279 RESID 538 (E): HA 4.136 4.136 4.291 -0.155 RESID 538 (E): C 176.353 176.353 175.532 0.821 RESID 538 (E): CA 58.352 58.352 58.718 -0.366 RESID 538 (E): CB 30.156 30.156 31.029 -0.873 RESID 538 (E): H 8.558 8.558 8.562 -0.004 RESID 539 (S): N 110.419 110.419 112.460 -2.041 RESID 539 (S): HA 4.963 4.963 5.072 -0.109 RESID 539 (S): C 173.787 173.787 172.968 0.819 RESID 539 (S): CA 57.125 57.125 56.497 0.628 RESID 539 (S): CB 64.439 64.439 65.652 -1.213 RESID 539 (S): H 7.620 7.620 7.998 -0.378 RESID 540 (F): N 118.778 118.778 118.779 -0.001 RESID 540 (F): HA 5.081 5.081 5.268 -0.187 RESID 540 (F): C 176.052 176.052 173.649 2.403 RESID 540 (F): CA 56.789 56.789 56.367 0.422 RESID 540 (F): CB 40.760 40.760 41.767 -1.007 RESID 540 (F): H 8.318 8.318 8.256 0.062 RESID 542 (T): HA 5.468 5.468 4.742 0.726 RESID 542 (T): C 172.381 172.381 173.620 -1.239 RESID 542 (T): CA 61.818 61.818 63.231 -1.413 RESID 542 (T): CB 70.990 70.990 69.144 1.846 RESID 543 (V): N 124.771 124.771 127.860 -3.089 RESID 543 (V): HA 4.864 4.864 4.529 0.335 RESID 543 (V): C 173.132 173.132 173.985 -0.853 RESID 543 (V): CA 60.099 60.099 61.142 -1.043 RESID 543 (V): CB 36.433 36.433 34.899 1.534 RESID 543 (V): H 9.380 9.380 8.787 0.593 RESID 544 (L): N 128.789 128.789 127.605 1.184 RESID 544 (L): HA 5.320 5.320 4.877 0.443 RESID 544 (L): C 174.237 174.237 174.860 -0.623 RESID 544 (L): CA 53.193 53.193 53.806 -0.613 RESID 544 (L): CB 45.879 45.879 45.025 0.854 RESID 544 (L): H 8.948 8.948 8.580 0.368 RESID 545 (V): N 127.002 127.002 125.428 1.574 RESID 545 (V): HA 4.854 4.854 4.596 0.258 RESID 545 (V): C 175.206 175.206 175.109 0.097 RESID 545 (V): CA 59.334 59.334 59.671 -0.337 RESID 545 (V): CB 34.495 34.495 34.663 -0.168 RESID 545 (V): H 9.564 9.564 8.646 0.918 RESID 546 (N): N 121.179 121.179 124.116 -2.937 RESID 546 (N): HA 2.897 2.897 3.487 -0.590 RESID 546 (N): C 176.885 176.885 175.029 1.856 RESID 546 (N): CA 50.409 50.409 51.433 -1.024 RESID 546 (N): CB 36.639 36.639 39.421 -2.782 RESID 546 (N): H 8.016 8.016 7.872 0.144 RESID 547 (A): N 119.834 119.834 118.908 0.926 RESID 547 (A): HA 3.866 3.866 4.203 -0.337 RESID 547 (A): C 177.772 177.772 178.459 -0.687 RESID 547 (A): CA 54.504 54.504 54.220 0.284 RESID 547 (A): CB 18.200 18.200 18.345 -0.145 RESID 547 (A): H 6.444 6.444 7.878 -1.434 RESID 548 (D): N 115.646 115.646 117.600 -1.954 RESID 548 (D): HA 4.644 4.644 4.414 0.230 RESID 548 (D): C 176.052 176.052 177.401 -1.349 RESID 548 (D): CA 54.067 54.067 55.276 -1.208 RESID 548 (D): CB 41.674 41.674 41.420 0.254 RESID 548 (D): H 7.181 7.181 8.033 -0.852 RESID 549 (G): N 107.167 107.167 106.259 0.908 RESID 549 (G): C 173.841 173.841 173.702 0.139 RESID 549 (G): CA 45.455 45.455 44.640 0.815 RESID 549 (G): H 7.738 7.738 7.693 0.045 RESID 550 (E): N 121.196 121.196 120.724 0.472 RESID 550 (E): HA 4.112 4.112 4.341 -0.229 RESID 550 (E): C 175.588 175.588 175.671 -0.083 RESID 550 (E): CA 54.831 54.831 55.432 -0.601 RESID 550 (E): CB 29.937 29.937 30.584 -0.647 RESID 550 (E): H 7.587 7.587 7.633 -0.046 RESID 551 (E): N 123.886 123.886 122.961 0.925 RESID 551 (E): HA 4.276 4.276 4.341 -0.065 RESID 551 (E): C 176.817 176.817 176.540 0.277 RESID 551 (E): CA 56.796 56.796 56.920 -0.124 RESID 551 (E): CB 28.955 28.955 29.021 -0.066 RESID 551 (E): H 8.697 8.697 8.705 -0.008 RESID 552 (V): N 120.055 120.055 120.877 -0.822 RESID 552 (V): HA 4.364 4.364 4.119 0.245 RESID 552 (V): C 175.998 175.998 175.176 0.822 RESID 552 (V): CA 61.655 61.655 62.053 -0.398 RESID 552 (V): CB 33.049 33.049 32.598 0.451 RESID 552 (V): H 8.845 8.845 8.162 0.683 RESID 553 (A): N 122.098 122.098 120.035 2.063 RESID 553 (A): HA 4.890 4.890 4.759 0.131 RESID 553 (A): C 175.261 175.261 175.244 0.017 RESID 553 (A): CA 52.757 52.757 51.331 1.425 RESID 553 (A): CB 22.267 22.267 21.733 0.534 RESID 553 (A): H 7.788 7.788 7.700 0.088 RESID 554 (M): N 118.217 118.217 121.718 -3.501 RESID 554 (M): HA 5.286 5.286 5.010 0.276 RESID 554 (M): C 174.428 174.428 174.223 0.205 RESID 554 (M): CA 55.104 55.104 55.306 -0.202 RESID 554 (M): CB 35.342 35.342 36.790 -1.448 RESID 554 (M): H 8.693 8.693 8.433 0.260 RESID 555 (R): N 122.132 122.132 127.091 -4.959 RESID 555 (R): HA 4.900 4.900 4.674 0.226 RESID 555 (R): CA 56.388 56.388 56.297 0.091 RESID 555 (R): CB 34.378 34.378 33.755 0.623 RESID 555 (R): H 8.919 8.919 9.092 -0.173 RESID 556 (T): HA 4.685 4.685 4.852 -0.167 RESID 556 (T): C 172.436 172.436 173.826 -1.390 RESID 556 (T): CA 61.382 61.382 61.792 -0.410 RESID 556 (T): CB 70.444 70.444 69.541 0.903 RESID 557 (V): N 124.976 124.976 129.066 -4.090 RESID 557 (V): HA 4.146 4.146 4.106 0.040 RESID 557 (V): C 173.937 173.937 174.480 -0.543 RESID 557 (V): CA 61.109 61.109 60.694 0.415 RESID 557 (V): CB 33.759 33.759 32.627 1.132 RESID 557 (V): H 8.127 8.127 8.152 -0.025 RESID 558 (K): N 125.384 125.384 126.264 -0.880 RESID 558 (K): HA 4.706 4.706 4.712 -0.006 RESID 558 (K): C 175.534 175.534 176.157 -0.623 RESID 558 (K): CA 54.886 54.886 52.541 2.345 RESID 558 (K): CB 34.673 34.673 33.838 0.835 RESID 558 (K): H 8.289 8.289 8.274 0.015 RESID 559 (K): N 124.005 124.005 123.168 0.837 RESID 559 (K): HA 4.310 4.310 4.123 0.186 RESID 559 (K): C 176.571 176.571 175.707 0.864 RESID 559 (K): CA 56.742 56.742 57.392 -0.650 RESID 559 (K): CB 33.362 33.362 31.106 2.256 RESID 559 (K): H 8.461 8.461 8.181 0.280 RESID 560 (S): N 117.195 117.195 120.836 -3.641 RESID 560 (S): HA 4.384 4.384 4.517 -0.133 RESID 560 (S): C 174.565 174.565 173.240 1.325 RESID 560 (S): CA 58.434 58.434 57.270 1.164 RESID 560 (S): CB 63.812 63.812 63.427 0.385 RESID 560 (S): H 8.465 8.465 8.089 0.376 RESID 561 (S): N 118.149 118.149 119.218 -1.069 RESID 561 (S): HA 4.412 4.412 4.512 -0.100 RESID 561 (S): C 174.456 174.456 175.252 -0.796 RESID 561 (S): CA 58.489 58.489 57.904 0.585 RESID 561 (S): CB 63.811 63.811 63.206 0.605 RESID 561 (S): H 8.336 8.336 8.367 -0.031 RESID 562 (V): N 121.332 121.332 121.459 -0.127 RESID 562 (V): HA 4.035 4.035 4.061 -0.026 RESID 562 (V): C 176.066 176.066 175.813 0.253 RESID 562 (V): CA 62.446 62.446 63.333 -0.887 RESID 562 (V): CB 32.394 32.394 31.911 0.483 RESID 562 (V): H 7.982 7.982 8.538 -0.556 RESID 563 (M): N 124.022 124.022 117.884 6.138 RESID 563 (M): HA 4.385 4.385 4.265 0.120 RESID 563 (M): C 176.039 176.039 175.416 0.623 RESID 563 (M): CA 55.350 55.350 55.413 -0.064 RESID 563 (M): CB 32.503 32.503 32.385 0.118 RESID 563 (M): H 8.295 8.295 7.787 0.508 RESID 564 (R): N 122.677 122.677 123.266 -0.589 RESID 564 (R): HA 4.262 4.262 4.480 -0.218 RESID 564 (R): C 176.298 176.298 175.936 0.362 RESID 564 (R): CA 56.087 56.087 56.167 -0.080 RESID 564 (R): CB 30.702 30.702 29.606 1.096 RESID 564 (R): H 8.295 8.295 8.637 -0.342 RESID 565 (E): N 121.945 121.945 123.660 -1.715 RESID 565 (E): HA 4.160 4.160 4.518 -0.358 RESID 565 (E): C 176.080 176.080 176.352 -0.272 RESID 565 (E): CA 56.906 56.906 55.569 1.337 RESID 565 (E): CB 29.774 29.774 30.955 -1.181 RESID 565 (E): H 8.470 8.470 8.511 -0.041 RESID 566 (N): N 118.761 118.761 119.192 -0.431 RESID 566 (N): HA 4.617 4.617 4.769 -0.152 RESID 566 (N): C 175.315 175.315 175.717 -0.402 RESID 566 (N): CA 53.193 53.193 52.880 0.313 RESID 566 (N): CB 38.836 38.836 38.841 -0.005 RESID 566 (N): H 8.341 8.341 8.615 -0.274 RESID 567 (E): N 121.349 121.349 120.104 1.245 RESID 567 (E): HA 4.152 4.152 4.049 0.103 RESID 567 (E): C 176.243 176.243 176.533 -0.290 RESID 567 (E): CA 56.906 56.906 58.011 -1.105 RESID 567 (E): CB 29.992 29.992 29.791 0.201 RESID 567 (E): H 8.349 8.349 8.282 0.067 RESID 568 (N): N 118.761 118.761 118.917 -0.156 RESID 568 (N): HA 4.712 4.712 4.636 0.076 RESID 568 (N): C 174.551 174.551 175.269 -0.718 RESID 568 (N): CA 53.193 53.193 53.059 0.134 RESID 568 (N): CB 39.327 39.327 38.645 0.682 RESID 568 (N): H 8.397 8.397 8.239 0.158 N HA C CA CB H RESID 451 (S): -5.388 -0.123 -0.322 1.181 1.280 0.445 RESID 452 (G): -3.526 ----- -0.424 -1.974 ----- -0.510 RESID 453 (S): 1.511 -0.145 0.851 0.059 -0.037 0.350 RESID 454 (V): 0.149 0.433 -0.580 0.206 -1.923 0.023 RESID 455 (S): 0.005 -0.206 0.621 -0.905 -1.105 0.465 RESID 456 (I): -2.148 -0.069 -0.976 -0.310 1.036 -0.328 RESID 457 (E): -0.101 0.039 -1.084 -3.245 -0.459 -0.191 RESID 458 (E): 1.780 -0.500 0.200 1.478 -2.232 -0.413 RESID 459 (I): 2.397 -0.207 -0.533 0.164 -0.956 -0.145 RESID 460 (D): -0.952 -0.016 0.525 -0.119 0.569 -0.645 RESID 461 (L): 5.688 -0.117 -1.008 0.165 -0.264 0.577 RESID 462 (E): -4.107 -0.211 -0.071 -1.327 -1.035 -0.664 RESID 463 (G): 0.506 ----- -0.316 2.130 ----- -0.654 RESID 464 (K): -0.436 0.296 1.555 1.688 -0.183 1.339 RESID 465 (F): -2.927 0.161 1.318 1.361 -0.538 -0.298 RESID 466 (V): -0.275 -0.479 -1.802 1.336 2.265 -1.315 RESID 467 (Q): -0.949 0.623 -0.126 -0.752 5.078 -0.107 RESID 468 (L): -6.049 0.200 0.302 -1.045 0.298 0.153 RESID 469 (K): -3.743 -0.038 -1.621 1.171 2.357 -0.129 RESID 470 (N): -2.775 0.165 -0.315 -1.809 -1.795 -0.445 RESID 471 (N): -1.779 -0.200 0.498 0.749 0.284 0.218 RESID 472 (S): 0.359 0.162 -1.716 -1.123 1.514 0.943 RESID 473 (D): -4.573 -0.098 -0.051 -2.478 -0.742 -0.573 RESID 474 (K): 2.865 0.138 0.931 -0.035 0.699 0.802 RESID 475 (D): 6.765 -0.426 -0.975 0.718 0.031 0.390 RESID 476 (Q): -4.438 0.079 -0.957 -1.480 2.026 -0.448 RESID 477 (S): -0.358 -0.006 0.693 -0.242 0.026 0.166 RESID 478 (L): 1.895 -1.741 0.489 -1.647 -1.360 -0.135 RESID 479 (G): 1.017 ----- 1.450 2.474 ----- -0.984 RESID 480 (N): -3.338 -0.338 -0.578 2.463 -1.333 -1.139 RESID 481 (W): 0.915 -0.196 -0.208 0.388 -1.731 0.770 RESID 482 (R): -2.117 0.824 0.611 -0.850 1.861 0.096 RESID 483 (I): -6.416 0.209 -0.122 -0.846 1.831 0.136 RESID 484 (K): -3.181 0.439 -0.524 -1.527 0.932 1.094 RESID 485 (R): 0.748 0.544 0.480 -1.453 ----- 0.390 RESID 486 (Q): -1.751 -0.419 0.764 0.570 -0.024 0.170 RESID 487 (V): 0.788 -0.125 -1.573 -0.498 0.408 0.049 RESID 488 (L): 0.503 0.106 -1.068 -1.302 -0.843 -0.423 RESID 489 (E): 2.212 -0.072 -0.637 -1.046 -1.482 -0.031 RESID 490 (G): 4.070 ----- 0.002 -0.054 ----- 0.574 RESID 491 (E): -2.410 0.162 0.016 -0.540 2.102 -0.057 RESID 492 (E): -1.644 0.056 -0.194 0.636 2.941 0.088 RESID 493 (I): 2.042 -0.130 0.377 0.695 -0.121 -0.149 RESID 494 (A): -0.540 0.355 -1.194 -0.304 0.958 0.332 RESID 495 (Y): 0.442 -0.737 -0.317 0.946 0.792 -0.144 RESID 496 (K): 1.462 0.408 0.063 -1.006 1.011 -0.548 RESID 497 (F): 4.205 -0.216 2.037 0.882 0.932 0.202 RESID 498 (T): 3.984 -0.237 ----- 1.517 -1.393 0.326 RESID 499 (P): ----- -0.352 0.499 0.951 0.938 ----- RESID 500 (K): -0.494 0.182 -0.295 -1.374 -0.126 0.184 RESID 501 (Y): -0.347 -0.570 0.524 2.614 -0.497 -0.305 RESID 502 (I): 1.892 -0.361 -0.549 -0.221 -0.582 -0.281 RESID 503 (L): 0.051 0.030 0.606 -1.990 -1.010 0.152 RESID 504 (R): 4.628 -0.454 -0.257 1.301 -0.438 0.309 RESID 505 (A): -1.937 -0.586 0.297 0.802 0.749 0.138 RESID 506 (G): -0.947 ----- -0.457 1.661 ----- -1.217 RESID 507 (Q): -1.581 -0.184 -1.072 -0.413 -0.230 0.193 RESID 508 (M): 2.880 0.148 1.614 -0.681 0.266 -0.297 RESID 509 (V): -4.706 0.325 -2.520 -0.820 -0.229 -0.264 RESID 510 (T): -1.888 -0.116 -2.128 -0.305 0.885 -0.405 RESID 511 (V): -0.794 -0.079 1.080 -0.797 -0.180 0.187 RESID 512 (W): 2.133 0.005 1.680 -0.161 -1.628 1.522 RESID 513 (A): 2.785 -0.444 -0.069 1.353 -1.438 0.369 RESID 514 (A): -0.994 -0.137 0.552 -0.149 -0.388 0.041 RESID 515 (G): -1.857 ----- -0.132 0.516 ----- 0.026 RESID 516 (A): -3.526 0.028 -0.598 0.616 0.732 0.120 RESID 517 (G): -1.562 ----- -0.364 0.945 ----- -0.170 RESID 518 (V): 2.579 -0.531 -0.095 0.505 0.233 -0.165 RESID 519 (A): -0.967 -0.167 0.210 -0.264 0.026 -0.119 RESID 520 (H): -1.102 -0.391 1.458 2.715 2.303 -0.491 RESID 521 (S): -3.132 -0.233 ----- -0.164 -1.305 0.309 RESID 522 (P): ----- -0.845 ----- -0.247 -0.645 ----- RESID 523 (P): ----- -0.136 -0.179 -0.417 2.673 ----- RESID 524 (S): 0.894 -0.094 0.411 1.016 0.356 0.074 RESID 525 (T): 2.851 -0.132 -0.380 0.355 0.157 -0.444 RESID 526 (L): -4.004 0.543 1.379 -1.121 -0.617 0.755 RESID 527 (V): -3.296 0.640 0.933 -0.324 1.721 3.549 RESID 528 (W): 1.022 0.924 -1.032 -1.995 -0.065 0.710 RESID 529 (K): -1.791 -0.263 0.451 1.164 -0.439 0.146 RESID 530 (G): -3.255 ----- -1.210 0.668 ----- -0.191 RESID 531 (Q): -0.502 -0.375 ----- -1.106 -1.389 -0.197 RESID 532 (S): 1.361 -0.516 -1.341 1.515 -0.509 -0.368 RESID 533 (S): -5.266 -0.262 -0.092 -2.531 0.087 -0.840 RESID 534 (W): 4.077 -0.145 0.689 2.784 0.004 1.891 RESID 535 (G): 0.639 ----- -1.949 -0.754 ----- 0.162 RESID 536 (T): -0.955 -0.900 -1.883 -1.383 0.781 0.300 RESID 537 (G): -3.143 ----- -0.322 -0.302 ----- -0.745 RESID 538 (E): -2.279 -0.155 0.821 -0.366 -0.873 -0.004 RESID 539 (S): -2.041 -0.109 0.819 0.628 -1.213 -0.378 RESID 540 (F): -0.001 -0.187 2.403 0.422 -1.007 0.062 RESID 542 (T): ----- 0.726 -1.239 -1.413 1.846 ----- RESID 543 (V): -3.089 0.335 -0.853 -1.043 1.534 0.593 RESID 544 (L): 1.184 0.443 -0.623 -0.613 0.854 0.368 RESID 545 (V): 1.574 0.258 0.097 -0.337 -0.168 0.918 RESID 546 (N): -2.937 -0.590 1.856 -1.024 -2.782 0.144 RESID 547 (A): 0.926 -0.337 -0.687 0.284 -0.145 -1.434 RESID 548 (D): -1.954 0.230 -1.349 -1.208 0.254 -0.852 RESID 549 (G): 0.908 ----- 0.139 0.815 ----- 0.045 RESID 550 (E): 0.472 -0.229 -0.083 -0.601 -0.647 -0.046 RESID 551 (E): 0.925 -0.065 0.277 -0.124 -0.066 -0.008 RESID 552 (V): -0.822 0.245 0.822 -0.398 0.451 0.683 RESID 553 (A): 2.063 0.131 0.017 1.425 0.534 0.088 RESID 554 (M): -3.501 0.276 0.205 -0.202 -1.448 0.260 RESID 555 (R): -4.959 0.226 ----- 0.091 0.623 -0.173 RESID 556 (T): ----- -0.167 -1.390 -0.410 0.903 ----- RESID 557 (V): -4.090 0.040 -0.543 0.415 1.132 -0.025 RESID 558 (K): -0.880 -0.006 -0.623 2.345 0.835 0.015 RESID 559 (K): 0.837 0.186 0.864 -0.650 2.256 0.280 RESID 560 (S): -3.641 -0.133 1.325 1.164 0.385 0.376 RESID 561 (S): -1.069 -0.100 -0.796 0.585 0.605 -0.031 RESID 562 (V): -0.127 -0.026 0.253 -0.887 0.483 -0.556 RESID 563 (M): 6.138 0.120 0.623 -0.064 0.118 0.508 RESID 564 (R): -0.589 -0.218 0.362 -0.080 1.096 -0.342 RESID 565 (E): -1.715 -0.358 -0.272 1.337 -1.181 -0.041 RESID 566 (N): -0.431 -0.152 -0.402 0.313 -0.005 -0.274 RESID 567 (E): 1.245 0.103 -0.290 -1.105 0.201 0.067 RESID 568 (N): -0.156 0.076 -0.718 0.134 0.682 0.158 DATA CS_STAT_INFO N RMS: 2.664 ppm Count: 113 Average Difference: 0.512 +/- 2.626 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 129 Average Difference: 0.010 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 113 Average Difference: 0.079 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 118 Average Difference: 0.013 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 106 Average Difference: -0.182 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 113 Average Difference: -0.041 +/- 0.628 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 450 (A): N 125.180 125.180 126.332 -1.152 RESID 450 (A): HA 4.706 4.706 4.496 0.210 RESID 450 (A): C 177.226 177.226 177.051 0.175 RESID 450 (A): CA 52.757 52.757 51.873 0.883 RESID 450 (A): CB 20.411 20.411 18.463 1.948 RESID 450 (A): H 8.484 8.484 8.560 -0.076 RESID 451 (S): N 115.714 115.714 118.008 -2.294 RESID 451 (S): HA 4.513 4.513 4.368 0.145 RESID 451 (S): C 174.742 174.742 175.544 -0.802 RESID 451 (S): CA 58.516 58.516 57.356 1.160 RESID 451 (S): CB 64.159 64.159 62.515 1.644 RESID 451 (S): H 8.487 8.487 7.881 0.606 RESID 452 (G): N 111.509 111.509 114.064 -2.555 RESID 452 (G): C 174.401 174.401 175.212 -0.811 RESID 452 (G): CA 45.059 45.059 45.925 -0.866 RESID 452 (G): H 8.198 8.198 8.243 -0.045 RESID 453 (S): N 116.191 116.191 115.546 0.645 RESID 453 (S): HA 4.364 4.364 4.278 0.086 RESID 453 (S): C 173.432 173.432 174.246 -0.814 RESID 453 (S): CA 59.744 59.744 61.678 -1.934 RESID 453 (S): CB 64.335 64.335 64.051 0.284 RESID 453 (S): H 8.494 8.494 8.108 0.386 RESID 454 (V): N 121.656 121.656 118.817 2.839 RESID 454 (V): HA 5.035 5.035 4.468 0.567 RESID 454 (V): C 174.606 174.606 174.552 0.054 RESID 454 (V): CA 61.055 61.055 60.943 0.112 RESID 454 (V): CB 32.503 32.503 35.345 -2.842 RESID 454 (V): H 7.830 7.830 7.916 -0.086 RESID 455 (S): N 119.323 119.323 118.122 1.201 RESID 455 (S): HA 4.672 4.672 4.963 -0.291 RESID 455 (S): C 174.426 174.426 172.800 1.626 RESID 455 (S): CA 55.268 55.268 56.351 -1.083 RESID 455 (S): CB 65.162 65.162 66.505 -1.343 RESID 455 (S): H 9.065 9.065 8.725 0.340 RESID 456 (I): N 119.468 119.468 121.910 -2.442 RESID 456 (I): HA 4.180 4.180 4.273 -0.093 RESID 456 (I): C 175.506 175.506 176.285 -0.779 RESID 456 (I): CA 61.328 61.328 61.290 0.038 RESID 456 (I): CB 37.962 37.962 38.085 -0.123 RESID 456 (I): H 8.295 8.295 8.565 -0.270 RESID 457 (E): N 129.726 129.726 129.428 0.298 RESID 457 (E): HA 4.228 4.228 4.262 -0.034 RESID 457 (E): C 175.179 175.179 176.284 -1.105 RESID 457 (E): CA 55.432 55.432 57.993 -2.561 RESID 457 (E): CB 30.142 30.142 30.999 -0.857 RESID 457 (E): H 8.393 8.393 8.622 -0.229 RESID 458 (E): N 117.076 117.076 116.109 0.967 RESID 458 (E): HA 4.168 4.168 4.782 -0.614 RESID 458 (E): C 174.701 174.701 175.120 -0.419 RESID 458 (E): CA 56.906 56.906 54.911 1.995 RESID 458 (E): CB 31.848 31.848 34.005 -2.158 RESID 458 (E): H 7.489 7.489 7.681 -0.192 RESID 459 (I): N 122.183 122.183 120.133 2.050 RESID 459 (I): HA 3.764 3.764 4.189 -0.425 RESID 459 (I): C 174.169 174.169 174.548 -0.379 RESID 459 (I): CA 59.526 59.526 59.569 -0.043 RESID 459 (I): CB 40.309 40.309 41.177 -0.868 RESID 459 (I): H 8.126 8.126 8.325 -0.199 RESID 460 (D): N 123.205 123.205 125.481 -2.276 RESID 460 (D): HA 4.183 4.183 4.279 -0.096 RESID 460 (D): C 178.318 178.318 177.525 0.793 RESID 460 (D): CA 53.930 53.930 53.838 0.092 RESID 460 (D): CB 42.807 42.807 42.207 0.600 RESID 460 (D): H 6.704 6.704 7.659 -0.955 RESID 461 (L): N 128.551 128.551 121.896 6.655 RESID 461 (L): HA 4.064 4.064 4.116 -0.052 RESID 461 (L): C 177.513 177.513 177.664 -0.151 RESID 461 (L): CA 57.124 57.124 57.249 -0.125 RESID 461 (L): CB 41.237 41.237 41.874 -0.637 RESID 461 (L): H 9.012 9.012 8.254 0.758 RESID 462 (E): N 115.101 115.101 117.747 -2.646 RESID 462 (E): HA 4.283 4.283 4.281 0.002 RESID 462 (E): C 177.062 177.062 177.338 -0.276 RESID 462 (E): CA 55.759 55.759 57.441 -1.682 RESID 462 (E): CB 29.569 29.569 30.428 -0.859 RESID 462 (E): H 7.588 7.588 7.852 -0.264 RESID 463 (G): N 106.299 106.299 106.891 -0.592 RESID 463 (G): C 174.824 174.824 175.136 -0.312 RESID 463 (G): CA 46.806 46.806 45.148 1.658 RESID 463 (G): H 7.372 7.372 8.038 -0.666 RESID 464 (K): N 118.744 118.744 119.481 -0.737 RESID 464 (K): HA 4.562 4.562 4.418 0.144 RESID 464 (K): C 177.076 177.076 175.450 1.626 RESID 464 (K): CA 59.963 59.963 58.342 1.621 RESID 464 (K): CB 33.111 33.111 33.398 -0.287 RESID 464 (K): H 9.547 9.547 8.227 1.320 RESID 465 (F): N 109.125 109.125 112.031 -2.906 RESID 465 (F): HA 5.514 5.514 5.639 -0.125 RESID 465 (F): C 174.183 174.183 172.955 1.228 RESID 465 (F): CA 56.632 56.632 55.836 0.796 RESID 465 (F): CB 40.599 40.599 40.804 -0.205 RESID 465 (F): H 6.740 6.740 7.215 -0.475 RESID 466 (V): N 119.579 119.579 119.874 -0.295 RESID 466 (V): HA 3.709 3.709 4.499 -0.790 RESID 466 (V): C 172.668 172.668 174.308 -1.640 RESID 466 (V): CA 62.692 62.692 61.326 1.366 RESID 466 (V): CB 36.215 36.215 35.511 0.704 RESID 466 (V): H 7.628 7.628 9.191 -1.563 RESID 467 (Q): N 126.831 126.831 126.070 0.761 RESID 467 (Q): HA 5.449 5.449 4.871 0.578 RESID 467 (Q): C 174.797 174.797 174.898 -0.101 RESID 467 (Q): CA 54.121 54.121 54.615 -0.494 RESID 467 (Q): CB 34.623 34.623 30.609 4.014 RESID 467 (Q): H 8.392 8.392 8.564 -0.172 RESID 468 (L): N 123.018 123.018 125.917 -2.899 RESID 468 (L): HA 5.422 5.422 5.275 0.147 RESID 468 (L): C 175.588 175.588 175.804 -0.216 RESID 468 (L): CA 52.702 52.702 53.438 -0.736 RESID 468 (L): CB 45.046 45.046 45.970 -0.924 RESID 468 (L): H 9.103 9.103 8.944 0.159 RESID 469 (K): N 118.983 118.983 120.234 -1.251 RESID 469 (K): HA 4.852 4.852 4.863 -0.011 RESID 469 (K): C 173.309 173.309 174.364 -1.055 RESID 469 (K): CA 54.994 54.994 54.696 0.298 RESID 469 (K): CB 38.246 38.246 36.598 1.648 RESID 469 (K): H 8.496 8.496 8.749 -0.253 RESID 470 (N): N 121.758 121.758 125.089 -3.331 RESID 470 (N): HA 4.788 4.788 4.770 0.018 RESID 470 (N): C 174.496 174.496 175.442 -0.946 RESID 470 (N): CA 51.119 51.119 52.543 -1.424 RESID 470 (N): CB 37.559 37.559 39.313 -1.754 RESID 470 (N): H 8.283 8.283 8.460 -0.177 RESID 471 (N): N 122.422 122.422 124.357 -1.935 RESID 471 (N): HA 4.588 4.588 4.664 -0.076 RESID 471 (N): C 174.810 174.810 175.812 -1.002 RESID 471 (N): CA 53.985 53.985 53.852 0.133 RESID 471 (N): CB 39.600 39.600 38.805 0.795 RESID 471 (N): H 8.681 8.681 8.634 0.047 RESID 472 (S): N 116.446 116.446 116.210 0.236 RESID 472 (S): HA 4.719 4.719 4.423 0.296 RESID 472 (S): C 172.804 172.804 174.310 -1.506 RESID 472 (S): CA 57.288 57.288 59.315 -2.027 RESID 472 (S): CB 66.241 66.241 63.968 2.273 RESID 472 (S): H 8.370 8.370 7.817 0.553 RESID 473 (D): N 117.706 117.706 122.337 -4.631 RESID 473 (D): HA 4.474 4.474 4.651 -0.177 RESID 473 (D): C 175.343 175.343 175.052 0.291 RESID 473 (D): CA 53.521 53.521 54.895 -1.374 RESID 473 (D): CB 40.322 40.322 40.474 -0.152 RESID 473 (D): H 8.254 8.254 8.752 -0.498 RESID 474 (K): N 120.209 120.209 117.927 2.282 RESID 474 (K): HA 4.569 4.569 4.461 0.108 RESID 474 (K): C 175.397 175.397 174.040 1.357 RESID 474 (K): CA 54.012 54.012 54.579 -0.567 RESID 474 (K): CB 35.383 35.383 33.590 1.793 RESID 474 (K): H 8.305 8.305 7.324 0.981 RESID 475 (D): N 124.993 124.993 120.491 4.502 RESID 475 (D): HA 3.975 3.975 4.315 -0.340 RESID 475 (D): C 174.810 174.810 175.760 -0.950 RESID 475 (D): CA 54.995 54.995 55.854 -0.859 RESID 475 (D): CB 40.364 40.364 40.317 0.047 RESID 475 (D): H 8.722 8.722 8.534 0.188 RESID 476 (Q): N 120.549 120.549 126.903 -6.354 RESID 476 (Q): HA 4.436 4.436 4.497 -0.061 RESID 476 (Q): C 174.019 174.019 175.206 -1.187 RESID 476 (Q): CA 53.138 53.138 53.655 -0.517 RESID 476 (Q): CB 31.466 31.466 29.308 2.158 RESID 476 (Q): H 7.878 7.878 8.235 -0.357 RESID 477 (S): N 121.537 121.537 121.891 -0.354 RESID 477 (S): HA 4.229 4.229 4.174 0.055 RESID 477 (S): C 174.565 174.565 173.443 1.122 RESID 477 (S): CA 58.706 58.706 58.963 -0.257 RESID 477 (S): CB 62.965 62.965 63.240 -0.275 RESID 477 (S): H 8.748 8.748 8.704 0.044 RESID 478 (L): N 127.751 127.751 124.611 3.140 RESID 478 (L): HA 2.631 2.631 4.327 -1.696 RESID 478 (L): C 176.789 176.789 176.082 0.707 RESID 478 (L): CA 52.102 52.102 54.132 -2.030 RESID 478 (L): CB 42.343 42.343 43.806 -1.463 RESID 478 (L): H 7.856 7.856 7.807 0.049 RESID 479 (G): N 107.525 107.525 109.746 -2.221 RESID 479 (G): C 176.653 176.653 175.027 1.626 RESID 479 (G): CA 48.062 48.062 45.936 2.126 RESID 479 (G): H 7.728 7.728 8.731 -1.003 RESID 480 (N): N 117.059 117.059 119.558 -2.499 RESID 480 (N): HA 4.255 4.255 4.620 -0.365 RESID 480 (N): C 174.961 174.961 175.288 -0.327 RESID 480 (N): CA 56.360 56.360 54.282 2.078 RESID 480 (N): CB 37.416 37.416 38.884 -1.468 RESID 480 (N): H 7.552 7.552 8.710 -1.158 RESID 481 (W): N 122.166 122.166 120.760 1.406 RESID 481 (W): HA 4.477 4.477 4.795 -0.318 RESID 481 (W): C 175.575 175.575 175.698 -0.123 RESID 481 (W): CA 58.762 58.762 57.393 1.369 RESID 481 (W): CB 28.041 28.041 29.713 -1.672 RESID 481 (W): H 8.914 8.914 8.126 0.788 RESID 482 (R): N 116.480 116.480 119.753 -3.273 RESID 482 (R): HA 5.968 5.968 5.352 0.616 RESID 482 (R): C 175.807 175.807 175.218 0.589 RESID 482 (R): CA 54.121 54.121 54.380 -0.259 RESID 482 (R): CB 35.124 35.124 33.716 1.408 RESID 482 (R): H 9.147 9.147 8.912 0.235 RESID 483 (I): N 119.579 119.579 125.860 -6.281 RESID 483 (I): HA 4.985 4.985 4.688 0.297 RESID 483 (I): C 175.670 175.670 175.871 -0.201 RESID 483 (I): CA 60.400 60.400 61.046 -0.646 RESID 483 (I): CB 40.227 40.227 38.551 1.676 RESID 483 (I): H 9.000 9.000 8.860 0.140 RESID 484 (K): N 124.737 124.737 129.549 -4.812 RESID 484 (K): HA 5.463 5.463 4.712 0.751 RESID 484 (K): C 175.575 175.575 176.107 -0.532 RESID 484 (K): CA 54.613 54.613 56.263 -1.650 RESID 484 (K): CB 35.041 35.041 32.288 2.753 RESID 484 (K): H 9.678 9.678 8.790 0.888 RESID 485 (R): N 124.090 124.090 126.109 -2.019 RESID 485 (R): HA 5.525 5.525 4.292 1.233 RESID 485 (R): C 174.155 174.155 175.261 -1.106 RESID 485 (R): CA 53.903 53.903 54.749 -0.846 RESID 485 (R): H 9.314 9.314 8.604 0.710 RESID 486 (Q): N 126.576 126.576 125.722 0.854 RESID 486 (Q): HA 4.842 4.842 4.805 0.037 RESID 486 (Q): C 174.991 174.991 174.504 0.487 RESID 486 (Q): CA 54.831 54.831 54.175 0.656 RESID 486 (Q): CB 31.465 31.465 30.093 1.372 RESID 486 (Q): H 8.831 8.831 8.414 0.417 RESID 487 (V): N 126.712 126.712 127.080 -0.368 RESID 487 (V): HA 4.266 4.266 4.163 0.103 RESID 487 (V): C 175.916 175.916 176.865 -0.949 RESID 487 (V): CA 61.820 61.820 62.092 -0.272 RESID 487 (V): CB 32.803 32.803 31.963 0.840 RESID 487 (V): H 8.786 8.786 8.820 -0.034 RESID 488 (L): N 127.274 127.274 125.105 2.169 RESID 488 (L): HA 4.085 4.085 4.174 -0.089 RESID 488 (L): C 177.158 177.158 177.645 -0.487 RESID 488 (L): CA 56.906 56.906 57.395 -0.489 RESID 488 (L): CB 41.374 41.374 41.455 -0.081 RESID 488 (L): H 8.316 8.316 8.341 -0.025 RESID 489 (E): N 119.647 119.647 118.760 0.887 RESID 489 (E): HA 4.112 4.112 4.237 -0.125 RESID 489 (E): C 176.230 176.230 177.366 -1.136 RESID 489 (E): CA 57.015 57.015 56.904 0.111 RESID 489 (E): CB 28.149 28.149 29.724 -1.575 RESID 489 (E): H 8.636 8.636 8.346 0.290 RESID 490 (G): N 108.819 108.819 107.665 1.154 RESID 490 (G): C 173.568 173.568 173.524 0.044 RESID 490 (G): CA 44.773 44.773 44.647 0.126 RESID 490 (G): H 8.160 8.160 7.880 0.280 RESID 491 (E): N 121.009 121.009 118.989 2.020 RESID 491 (E): HA 4.323 4.323 4.740 -0.417 RESID 491 (E): C 175.725 175.725 174.235 1.490 RESID 491 (E): CA 56.196 56.196 54.896 1.300 RESID 491 (E): CB 30.865 30.865 32.511 -1.646 RESID 491 (E): H 8.320 8.320 7.933 0.387 RESID 492 (E): N 123.426 123.426 120.695 2.731 RESID 492 (E): HA 5.054 5.054 5.281 -0.227 RESID 492 (E): C 175.930 175.930 175.641 0.289 RESID 492 (E): CA 55.650 55.650 55.056 0.594 RESID 492 (E): CB 32.312 32.312 31.618 0.694 RESID 492 (E): H 8.594 8.594 8.452 0.142 RESID 493 (I): N 119.732 119.732 119.651 0.081 RESID 493 (I): HA 4.788 4.788 4.796 -0.008 RESID 493 (I): C 174.647 174.647 174.558 0.089 RESID 493 (I): CA 60.181 60.181 59.924 0.257 RESID 493 (I): CB 41.183 41.183 40.915 0.268 RESID 493 (I): H 8.523 8.523 8.101 0.422 RESID 494 (A): N 122.166 122.166 126.904 -4.738 RESID 494 (A): HA 5.521 5.521 5.099 0.422 RESID 494 (A): C 174.606 174.606 176.239 -1.633 RESID 494 (A): CA 51.528 51.528 50.503 1.025 RESID 494 (A): CB 22.239 22.239 20.369 1.870 RESID 494 (A): H 8.741 8.741 8.474 0.267 RESID 495 (Y): N 126.729 126.729 127.240 -0.511 RESID 495 (Y): HA 3.094 3.094 3.750 -0.656 RESID 495 (Y): C 173.036 173.036 173.810 -0.774 RESID 495 (Y): CA 56.905 56.905 56.087 0.818 RESID 495 (Y): CB 40.269 40.269 38.781 1.488 RESID 495 (Y): H 8.462 8.462 8.569 -0.107 RESID 496 (K): N 128.108 128.108 127.283 0.825 RESID 496 (K): HA 4.822 4.822 4.630 0.192 RESID 496 (K): C 174.906 174.906 175.103 -0.197 RESID 496 (K): CA 53.739 53.739 54.930 -1.191 RESID 496 (K): CB 34.782 34.782 33.018 1.764 RESID 496 (K): H 7.010 7.010 7.487 -0.477 RESID 497 (F): N 125.299 125.299 124.178 1.121 RESID 497 (F): HA 3.932 3.932 3.899 0.033 RESID 497 (F): C 177.990 177.990 176.216 1.774 RESID 497 (F): CA 59.007 59.007 59.137 -0.130 RESID 497 (F): CB 40.981 40.981 39.704 1.277 RESID 497 (F): H 8.509 8.509 8.350 0.159 RESID 498 (T): N 116.191 116.191 113.118 3.073 RESID 498 (T): HA 4.417 4.417 4.571 -0.154 RESID 498 (T): CA 60.855 60.855 60.160 0.695 RESID 498 (T): CB 68.019 68.019 69.073 -1.054 RESID 498 (T): H 8.688 8.688 8.565 0.123 RESID 499 (P): HA 3.948 3.948 4.648 -0.700 RESID 499 (P): C 177.444 177.444 177.005 0.439 RESID 499 (P): CA 66.077 66.077 64.572 1.505 RESID 499 (P): CB 32.776 32.776 31.961 0.815 RESID 500 (K): N 113.552 113.552 116.806 -3.254 RESID 500 (K): HA 4.385 4.385 4.171 0.214 RESID 500 (K): C 176.325 176.325 176.710 -0.385 RESID 500 (K): CA 54.995 54.995 56.770 -1.775 RESID 500 (K): CB 31.793 31.793 31.755 0.038 RESID 500 (K): H 8.016 8.016 7.870 0.146 RESID 501 (Y): N 121.860 121.860 121.642 0.218 RESID 501 (Y): HA 3.730 3.730 4.399 -0.669 RESID 501 (Y): C 174.838 174.838 173.976 0.862 RESID 501 (Y): CA 62.310 62.310 59.177 3.133 RESID 501 (Y): CB 38.781 38.781 39.501 -0.720 RESID 501 (Y): H 7.460 7.460 7.698 -0.238 RESID 502 (I): N 129.487 129.487 126.704 2.783 RESID 502 (I): HA 3.928 3.928 4.186 -0.258 RESID 502 (I): C 172.968 172.968 173.525 -0.557 RESID 502 (I): CA 59.308 59.308 59.500 -0.192 RESID 502 (I): CB 40.910 40.910 41.247 -0.337 RESID 502 (I): H 7.168 7.168 7.810 -0.642 RESID 503 (L): N 128.278 128.278 128.826 -0.548 RESID 503 (L): HA 4.493 4.493 4.539 -0.046 RESID 503 (L): C 175.834 175.834 175.078 0.756 RESID 503 (L): CA 51.965 51.965 53.217 -1.252 RESID 503 (L): CB 42.548 42.548 43.404 -0.856 RESID 503 (L): H 8.483 8.483 8.472 0.011 RESID 504 (R): N 129.589 129.589 126.763 2.826 RESID 504 (R): HA 3.743 3.743 4.239 -0.496 RESID 504 (R): C 175.233 175.233 175.697 -0.464 RESID 504 (R): CA 56.851 56.851 54.433 2.418 RESID 504 (R): CB 30.292 30.292 30.810 -0.518 RESID 504 (R): H 8.673 8.673 8.310 0.363 RESID 505 (A): N 123.205 123.205 122.665 0.540 RESID 505 (A): HA 3.522 3.522 4.398 -0.876 RESID 505 (A): C 178.441 178.441 178.354 0.087 RESID 505 (A): CA 53.794 53.794 53.524 0.270 RESID 505 (A): CB 18.910 18.910 18.577 0.333 RESID 505 (A): H 8.564 8.564 8.149 0.415 RESID 506 (G): N 112.241 112.241 113.012 -0.771 RESID 506 (G): C 174.278 174.278 175.134 -0.856 RESID 506 (G): CA 46.725 46.725 45.541 1.184 RESID 506 (G): H 7.381 7.381 8.450 -1.069 RESID 507 (Q): N 117.382 117.382 119.656 -2.274 RESID 507 (Q): HA 4.364 4.364 4.427 -0.063 RESID 507 (Q): C 173.937 173.937 174.961 -1.024 RESID 507 (Q): CA 54.558 54.558 55.071 -0.513 RESID 507 (Q): CB 30.073 30.073 30.060 0.013 RESID 507 (Q): H 7.996 7.996 7.706 0.290 RESID 508 (M): N 116.957 116.957 120.312 -3.355 RESID 508 (M): HA 5.388 5.388 5.028 0.360 RESID 508 (M): C 175.807 175.807 175.106 0.701 RESID 508 (M): CA 54.067 54.067 54.648 -0.581 RESID 508 (M): CB 37.198 37.198 36.214 0.984 RESID 508 (M): H 8.092 8.092 8.399 -0.307 RESID 509 (V): N 119.340 119.340 122.478 -3.138 RESID 509 (V): HA 4.956 4.956 4.537 0.419 RESID 509 (V): C 172.217 172.217 174.470 -2.253 RESID 509 (V): CA 59.471 59.471 60.288 -0.817 RESID 509 (V): CB 33.676 33.676 35.190 -1.514 RESID 509 (V): H 8.534 8.534 8.427 0.107 RESID 510 (T): N 124.533 124.533 126.285 -1.752 RESID 510 (T): HA 4.586 4.586 4.910 -0.324 RESID 510 (T): C 172.215 172.215 174.289 -2.074 RESID 510 (T): CA 62.119 62.119 61.658 0.461 RESID 510 (T): CB 69.407 69.407 68.938 0.469 RESID 510 (T): H 8.301 8.301 8.725 -0.424 RESID 511 (V): N 127.002 127.002 128.693 -1.691 RESID 511 (V): HA 4.596 4.596 4.740 -0.144 RESID 511 (V): C 176.667 176.667 175.549 1.118 RESID 511 (V): CA 61.382 61.382 62.512 -1.130 RESID 511 (V): CB 30.945 30.945 30.968 -0.023 RESID 511 (V): H 8.796 8.796 9.047 -0.251 RESID 512 (W): N 131.479 131.479 129.492 1.987 RESID 512 (W): HA 5.338 5.338 5.330 0.008 RESID 512 (W): C 176.885 176.885 175.055 1.830 RESID 512 (W): CA 56.442 56.442 56.726 -0.284 RESID 512 (W): CB 30.701 30.701 31.591 -0.890 RESID 512 (W): H 9.924 9.924 9.090 0.834 RESID 513 (A): N 123.954 123.954 120.283 3.671 RESID 513 (A): HA 4.308 4.308 4.523 -0.215 RESID 513 (A): C 178.140 178.140 178.166 -0.026 RESID 513 (A): CA 52.211 52.211 50.114 2.097 RESID 513 (A): CB 18.745 18.745 20.407 -1.662 RESID 513 (A): H 9.048 9.048 8.590 0.458 RESID 514 (A): N 125.146 125.146 125.569 -0.423 RESID 514 (A): HA 3.951 3.951 4.143 -0.192 RESID 514 (A): C 179.519 179.519 179.399 0.120 RESID 514 (A): CA 54.804 54.804 54.657 0.146 RESID 514 (A): CB 18.582 18.582 19.086 -0.504 RESID 514 (A): H 8.341 8.341 8.322 0.019 RESID 515 (G): N 103.388 103.388 105.971 -2.583 RESID 515 (G): C 174.674 174.674 174.918 -0.244 RESID 515 (G): CA 45.878 45.878 45.672 0.206 RESID 515 (G): H 7.996 7.996 7.928 0.069 RESID 516 (A): N 120.140 120.140 123.394 -3.254 RESID 516 (A): HA 4.344 4.344 4.489 -0.145 RESID 516 (A): C 177.690 177.690 177.770 -0.080 RESID 516 (A): CA 53.139 53.139 51.955 1.185 RESID 516 (A): CB 20.547 20.547 19.486 1.061 RESID 516 (A): H 7.474 7.474 7.371 0.103 RESID 517 (G): N 105.720 105.720 106.947 -1.227 RESID 517 (G): C 173.650 173.650 174.163 -0.513 RESID 517 (G): CA 46.014 46.014 45.247 0.767 RESID 517 (G): H 7.779 7.779 7.704 0.075 RESID 518 (V): N 121.537 121.537 118.574 2.963 RESID 518 (V): HA 3.585 3.585 4.215 -0.630 RESID 518 (V): C 174.851 174.851 174.208 0.643 RESID 518 (V): CA 61.274 61.274 60.590 0.684 RESID 518 (V): CB 33.376 33.376 33.675 -0.299 RESID 518 (V): H 7.499 7.499 7.570 -0.071 RESID 519 (A): N 128.295 128.295 129.217 -0.922 RESID 519 (A): HA 4.192 4.192 4.427 -0.235 RESID 519 (A): C 176.680 176.680 176.682 -0.002 RESID 519 (A): CA 51.283 51.283 51.018 0.265 RESID 519 (A): CB 19.292 19.292 19.517 -0.225 RESID 519 (A): H 7.960 7.960 8.207 -0.247 RESID 520 (H): N 122.643 122.643 123.299 -0.656 RESID 520 (H): HA 4.033 4.033 4.361 -0.328 RESID 520 (H): C 175.793 175.793 174.276 1.517 RESID 520 (H): CA 58.653 58.653 56.415 2.238 RESID 520 (H): CB 32.285 32.285 29.608 2.677 RESID 520 (H): H 8.394 8.394 8.813 -0.419 RESID 521 (S): N 121.247 121.247 123.711 -2.464 RESID 521 (S): HA 4.629 4.629 4.694 -0.065 RESID 521 (S): CA 55.843 55.843 55.764 0.079 RESID 521 (S): CB 62.367 62.367 63.451 -1.084 RESID 521 (S): H 8.569 8.569 8.236 0.333 RESID 522 (P): HA 4.002 4.002 4.819 -0.817 RESID 522 (P): CA 62.244 62.244 62.281 -0.037 RESID 522 (P): CB 30.931 30.931 31.503 -0.573 RESID 523 (P): HA 4.672 4.672 4.774 -0.102 RESID 523 (P): C 177.786 177.786 178.348 -0.562 RESID 523 (P): CA 64.003 64.003 64.270 -0.267 RESID 523 (P): CB 34.905 34.905 32.169 2.736 RESID 524 (S): N 117.212 117.212 116.746 0.466 RESID 524 (S): HA 4.678 4.678 4.460 0.218 RESID 524 (S): C 174.851 174.851 174.545 0.306 RESID 524 (S): CA 61.874 61.874 61.478 0.396 RESID 524 (S): CB 64.057 64.057 63.602 0.455 RESID 524 (S): H 8.463 8.463 8.486 -0.023 RESID 525 (T): N 121.588 121.588 118.237 3.351 RESID 525 (T): HA 4.859 4.859 5.068 -0.209 RESID 525 (T): C 172.094 172.094 172.794 -0.700 RESID 525 (T): CA 62.309 62.309 61.729 0.580 RESID 525 (T): CB 70.281 70.281 70.237 0.044 RESID 525 (T): H 7.631 7.631 7.870 -0.239 RESID 526 (L): N 127.274 127.274 129.320 -2.046 RESID 526 (L): HA 5.131 5.131 4.972 0.159 RESID 526 (L): C 175.916 175.916 175.431 0.485 RESID 526 (L): CA 52.075 52.075 54.113 -2.038 RESID 526 (L): CB 43.790 43.790 43.645 0.145 RESID 526 (L): H 8.977 8.977 8.279 0.698 RESID 527 (V): N 124.056 124.056 121.917 2.139 RESID 527 (V): HA 4.869 4.869 4.486 0.383 RESID 527 (V): C 176.230 176.230 175.313 0.917 RESID 527 (V): CA 61.519 61.519 61.155 0.364 RESID 527 (V): CB 33.704 33.704 33.724 -0.020 RESID 527 (V): H 10.724 10.724 8.270 2.454 RESID 528 (W): N 132.586 132.586 130.588 1.998 RESID 528 (W): HA 4.965 4.965 4.203 0.762 RESID 528 (W): C 173.391 173.391 174.464 -1.073 RESID 528 (W): CA 53.303 53.303 55.394 -2.091 RESID 528 (W): CB 28.245 28.245 28.679 -0.434 RESID 528 (W): H 9.400 9.400 8.432 0.968 RESID 529 (K): N 126.644 126.644 128.736 -2.092 RESID 529 (K): HA 3.839 3.839 4.106 -0.267 RESID 529 (K): C 177.581 177.581 177.361 0.220 RESID 529 (K): CA 58.543 58.543 57.641 0.902 RESID 529 (K): CB 32.176 32.176 32.895 -0.719 RESID 529 (K): H 8.153 8.153 8.105 0.048 RESID 530 (G): N 110.385 110.385 112.241 -1.856 RESID 530 (G): C 172.367 172.367 173.835 -1.468 RESID 530 (G): CA 45.278 45.278 45.023 0.256 RESID 530 (G): H 8.363 8.363 8.548 -0.185 RESID 531 (Q): N 121.162 121.162 121.616 -0.454 RESID 531 (Q): HA 3.972 3.972 4.018 -0.046 RESID 531 (Q): CA 52.620 52.620 54.652 -2.032 RESID 531 (Q): CB 27.595 27.595 28.160 -0.565 RESID 531 (Q): H 6.815 6.815 7.283 -0.468 RESID 532 (S): N 122.728 122.728 122.853 -0.125 RESID 532 (S): HA 3.866 3.866 4.437 -0.571 RESID 532 (S): C 174.537 174.537 175.803 -1.266 RESID 532 (S): CA 61.983 61.983 60.536 1.447 RESID 532 (S): CB 62.802 62.802 63.594 -0.792 RESID 532 (S): H 8.662 8.662 8.695 -0.033 RESID 533 (S): N 110.811 110.811 115.858 -5.047 RESID 533 (S): HA 4.240 4.240 4.255 -0.015 RESID 533 (S): C 174.087 174.087 174.485 -0.398 RESID 533 (S): CA 56.633 56.633 58.779 -2.146 RESID 533 (S): CB 64.658 64.658 63.099 1.559 RESID 533 (S): H 7.134 7.134 8.013 -0.879 RESID 534 (W): N 126.133 126.133 121.953 4.180 RESID 534 (W): HA 4.098 4.098 4.101 -0.003 RESID 534 (W): C 176.066 176.066 175.539 0.527 RESID 534 (W): CA 60.127 60.127 56.982 3.145 RESID 534 (W): CB 28.764 28.764 29.053 -0.289 RESID 534 (W): H 9.764 9.764 7.748 2.016 RESID 535 (G): N 105.907 105.907 104.826 1.081 RESID 535 (G): C 172.217 172.217 173.709 -1.492 RESID 535 (G): CA 44.240 44.240 44.816 -0.576 RESID 535 (G): H 8.095 8.095 7.652 0.443 RESID 536 (T): N 111.253 111.253 113.684 -2.431 RESID 536 (T): HA 3.859 3.859 3.932 -0.073 RESID 536 (T): C 172.872 172.872 173.502 -0.630 RESID 536 (T): CA 59.635 59.635 61.977 -2.342 RESID 536 (T): CB 70.526 70.526 69.612 0.914 RESID 536 (T): H 7.913 7.913 7.908 0.005 RESID 537 (G): N 107.712 107.712 113.856 -6.144 RESID 537 (G): C 172.709 172.709 173.115 -0.406 RESID 537 (G): CA 45.166 45.166 44.894 0.272 RESID 537 (G): H 7.533 7.533 7.954 -0.421 RESID 538 (E): N 118.864 118.864 119.588 -0.724 RESID 538 (E): HA 4.136 4.136 4.281 -0.145 RESID 538 (E): C 176.353 176.353 176.124 0.229 RESID 538 (E): CA 58.352 58.352 58.469 -0.117 RESID 538 (E): CB 30.156 30.156 30.918 -0.762 RESID 538 (E): H 8.558 8.558 8.637 -0.079 RESID 539 (S): N 110.419 110.419 113.638 -3.219 RESID 539 (S): HA 4.963 4.963 4.764 0.199 RESID 539 (S): C 173.787 173.787 172.992 0.795 RESID 539 (S): CA 57.125 57.125 57.717 -0.592 RESID 539 (S): CB 64.439 64.439 65.040 -0.601 RESID 539 (S): H 7.620 7.620 7.713 -0.093 RESID 540 (F): N 118.778 118.778 120.643 -1.865 RESID 540 (F): HA 5.081 5.081 5.283 -0.202 RESID 540 (F): C 176.052 176.052 172.951 3.101 RESID 540 (F): CA 56.789 56.789 55.772 1.017 RESID 540 (F): CB 40.760 40.760 42.282 -1.522 RESID 540 (F): H 8.318 8.318 8.580 -0.262 RESID 542 (T): HA 5.468 5.468 4.771 0.697 RESID 542 (T): C 172.381 172.381 173.507 -1.126 RESID 542 (T): CA 61.818 61.818 63.016 -1.198 RESID 542 (T): CB 70.990 70.990 69.754 1.236 RESID 543 (V): N 124.771 124.771 127.942 -3.171 RESID 543 (V): HA 4.864 4.864 4.536 0.328 RESID 543 (V): C 173.132 173.132 173.888 -0.756 RESID 543 (V): CA 60.099 60.099 61.033 -0.934 RESID 543 (V): CB 36.433 36.433 34.385 2.048 RESID 543 (V): H 9.380 9.380 8.989 0.391 RESID 544 (L): N 128.789 128.789 130.697 -1.908 RESID 544 (L): HA 5.320 5.320 4.738 0.582 RESID 544 (L): C 174.237 174.237 175.025 -0.788 RESID 544 (L): CA 53.193 53.193 54.138 -0.945 RESID 544 (L): CB 45.879 45.879 42.751 3.128 RESID 544 (L): H 8.948 8.948 8.265 0.683 RESID 545 (V): N 127.002 127.002 127.195 -0.193 RESID 545 (V): HA 4.854 4.854 4.494 0.360 RESID 545 (V): C 175.206 175.206 175.708 -0.502 RESID 545 (V): CA 59.334 59.334 60.380 -1.046 RESID 545 (V): CB 34.495 34.495 32.882 1.613 RESID 545 (V): H 9.564 9.564 8.736 0.828 RESID 546 (N): N 121.179 121.179 122.713 -1.534 RESID 546 (N): HA 2.897 2.897 3.980 -1.083 RESID 546 (N): C 176.885 176.885 175.612 1.273 RESID 546 (N): CA 50.409 50.409 51.426 -1.017 RESID 546 (N): CB 36.639 36.639 39.437 -2.798 RESID 546 (N): H 8.016 8.016 7.932 0.084 RESID 547 (A): N 119.834 119.834 121.700 -1.866 RESID 547 (A): HA 3.866 3.866 4.059 -0.193 RESID 547 (A): C 177.772 177.772 177.999 -0.227 RESID 547 (A): CA 54.504 54.504 54.500 0.004 RESID 547 (A): CB 18.200 18.200 18.418 -0.218 RESID 547 (A): H 6.444 6.444 8.000 -1.556 RESID 548 (D): N 115.646 115.646 116.956 -1.310 RESID 548 (D): HA 4.644 4.644 4.345 0.299 RESID 548 (D): C 176.052 176.052 177.534 -1.482 RESID 548 (D): CA 54.067 54.067 55.668 -1.601 RESID 548 (D): CB 41.674 41.674 41.325 0.349 RESID 548 (D): H 7.181 7.181 7.935 -0.754 RESID 549 (G): N 107.167 107.167 106.178 0.989 RESID 549 (G): C 173.841 173.841 173.819 0.022 RESID 549 (G): CA 45.455 45.455 44.672 0.783 RESID 549 (G): H 7.738 7.738 7.693 0.045 RESID 550 (E): N 121.196 121.196 121.038 0.158 RESID 550 (E): HA 4.112 4.112 4.292 -0.180 RESID 550 (E): C 175.588 175.588 175.840 -0.252 RESID 550 (E): CA 54.831 54.831 55.805 -0.974 RESID 550 (E): CB 29.937 29.937 30.380 -0.443 RESID 550 (E): H 7.587 7.587 7.715 -0.128 RESID 551 (E): N 123.886 123.886 123.179 0.707 RESID 551 (E): HA 4.276 4.276 4.239 0.037 RESID 551 (E): C 176.817 176.817 176.679 0.138 RESID 551 (E): CA 56.796 56.796 56.554 0.242 RESID 551 (E): CB 28.955 28.955 29.078 -0.123 RESID 551 (E): H 8.697 8.697 8.685 0.012 RESID 552 (V): N 120.055 120.055 117.935 2.120 RESID 552 (V): HA 4.364 4.364 4.094 0.270 RESID 552 (V): C 175.998 175.998 175.052 0.946 RESID 552 (V): CA 61.655 61.655 62.637 -0.982 RESID 552 (V): CB 33.049 33.049 32.358 0.691 RESID 552 (V): H 8.845 8.845 8.011 0.834 RESID 553 (A): N 122.098 122.098 120.591 1.507 RESID 553 (A): HA 4.890 4.890 4.661 0.229 RESID 553 (A): C 175.261 175.261 174.798 0.463 RESID 553 (A): CA 52.757 52.757 51.672 1.085 RESID 553 (A): CB 22.267 22.267 21.900 0.367 RESID 553 (A): H 7.788 7.788 7.648 0.140 RESID 554 (M): N 118.217 118.217 122.558 -4.341 RESID 554 (M): HA 5.286 5.286 4.891 0.395 RESID 554 (M): C 174.428 174.428 174.318 0.110 RESID 554 (M): CA 55.104 55.104 55.686 -0.582 RESID 554 (M): CB 35.342 35.342 35.611 -0.269 RESID 554 (M): H 8.693 8.693 8.406 0.287 RESID 555 (R): N 122.132 122.132 128.475 -6.343 RESID 555 (R): HA 4.900 4.900 4.771 0.129 RESID 555 (R): CA 56.388 56.388 54.918 1.470 RESID 555 (R): CB 34.378 34.378 32.075 2.303 RESID 555 (R): H 8.919 8.919 9.145 -0.226 RESID 556 (T): HA 4.685 4.685 4.280 0.405 RESID 556 (T): C 172.436 172.436 173.678 -1.242 RESID 556 (T): CA 61.382 61.382 63.136 -1.754 RESID 556 (T): CB 70.444 70.444 69.615 0.829 RESID 557 (V): N 124.976 124.976 126.362 -1.386 RESID 557 (V): HA 4.146 4.146 4.220 -0.074 RESID 557 (V): C 173.937 173.937 173.206 0.731 RESID 557 (V): CA 61.109 61.109 60.588 0.521 RESID 557 (V): CB 33.759 33.759 34.278 -0.519 RESID 557 (V): H 8.127 8.127 8.777 -0.650 RESID 558 (K): N 125.384 125.384 129.395 -4.011 RESID 558 (K): HA 4.706 4.706 4.234 0.472 RESID 558 (K): C 175.534 175.534 175.647 -0.113 RESID 558 (K): CA 54.886 54.886 54.757 0.129 RESID 558 (K): CB 34.673 34.673 32.307 2.366 RESID 558 (K): H 8.289 8.289 8.299 -0.010 RESID 559 (K): N 124.005 124.005 126.889 -2.884 RESID 559 (K): HA 4.310 4.310 4.063 0.247 RESID 559 (K): C 176.571 176.571 176.394 0.177 RESID 559 (K): CA 56.742 56.742 57.277 -0.535 RESID 559 (K): CB 33.362 33.362 32.145 1.217 RESID 559 (K): H 8.461 8.461 8.105 0.356 RESID 560 (S): N 117.195 117.195 120.387 -3.192 RESID 560 (S): HA 4.384 4.384 4.503 -0.119 RESID 560 (S): C 174.565 174.565 174.995 -0.430 RESID 560 (S): CA 58.434 58.434 58.734 -0.300 RESID 560 (S): CB 63.812 63.812 63.561 0.251 RESID 560 (S): H 8.465 8.465 8.352 0.113 RESID 561 (S): N 118.149 118.149 116.089 2.060 RESID 561 (S): HA 4.412 4.412 4.641 -0.229 RESID 561 (S): C 174.456 174.456 173.210 1.246 RESID 561 (S): CA 58.489 58.489 56.694 1.795 RESID 561 (S): CB 63.811 63.811 64.591 -0.780 RESID 561 (S): H 8.336 8.336 7.376 0.960 RESID 562 (V): N 121.332 121.332 119.236 2.096 RESID 562 (V): HA 4.035 4.035 4.342 -0.307 RESID 562 (V): C 176.066 176.066 175.851 0.215 RESID 562 (V): CA 62.446 62.446 61.134 1.312 RESID 562 (V): CB 32.394 32.394 32.052 0.342 RESID 562 (V): H 7.982 7.982 8.634 -0.652 RESID 563 (M): N 124.022 124.022 117.025 6.997 RESID 563 (M): HA 4.385 4.385 4.006 0.379 RESID 563 (M): C 176.039 176.039 175.147 0.892 RESID 563 (M): CA 55.350 55.350 57.080 -1.730 RESID 563 (M): CB 32.503 32.503 31.733 0.770 RESID 563 (M): H 8.295 8.295 7.730 0.565 RESID 564 (R): N 122.677 122.677 120.704 1.973 RESID 564 (R): HA 4.262 4.262 4.578 -0.316 RESID 564 (R): C 176.298 176.298 175.919 0.379 RESID 564 (R): CA 56.087 56.087 55.672 0.415 RESID 564 (R): CB 30.702 30.702 31.081 -0.379 RESID 564 (R): H 8.295 8.295 8.326 -0.031 RESID 565 (E): N 121.945 121.945 119.122 2.823 RESID 565 (E): HA 4.160 4.160 4.274 -0.114 RESID 565 (E): C 176.080 176.080 176.342 -0.262 RESID 565 (E): CA 56.906 56.906 56.199 0.707 RESID 565 (E): CB 29.774 29.774 29.661 0.113 RESID 565 (E): H 8.470 8.470 8.674 -0.204 RESID 566 (N): N 118.761 118.761 119.963 -1.202 RESID 566 (N): HA 4.617 4.617 4.604 0.013 RESID 566 (N): C 175.315 175.315 175.530 -0.215 RESID 566 (N): CA 53.193 53.193 53.092 0.101 RESID 566 (N): CB 38.836 38.836 37.911 0.925 RESID 566 (N): H 8.341 8.341 8.350 -0.009 RESID 567 (E): N 121.349 121.349 123.002 -1.653 RESID 567 (E): HA 4.152 4.152 4.373 -0.221 RESID 567 (E): C 176.243 176.243 176.741 -0.498 RESID 567 (E): CA 56.906 56.906 57.051 -0.145 RESID 567 (E): CB 29.992 29.992 30.244 -0.252 RESID 567 (E): H 8.349 8.349 8.456 -0.107 RESID 568 (N): N 118.761 118.761 118.071 0.690 RESID 568 (N): HA 4.712 4.712 4.791 -0.079 RESID 568 (N): C 174.551 174.551 174.497 0.054 RESID 568 (N): CA 53.193 53.193 53.620 -0.427 RESID 568 (N): CB 39.327 39.327 39.873 -0.547 RESID 568 (N): H 8.397 8.397 8.249 0.148 N HA C CA CB H RESID 451 (S): -2.294 0.145 -0.802 1.160 1.644 0.606 RESID 452 (G): -2.555 ----- -0.811 -0.866 ----- -0.045 RESID 453 (S): 0.645 0.086 -0.814 -1.934 0.284 0.386 RESID 454 (V): 2.839 0.567 0.054 0.112 -2.842 -0.086 RESID 455 (S): 1.201 -0.291 1.626 -1.083 -1.343 0.340 RESID 456 (I): -2.442 -0.093 -0.779 0.038 -0.123 -0.270 RESID 457 (E): 0.298 -0.034 -1.105 -2.561 -0.857 -0.229 RESID 458 (E): 0.967 -0.614 -0.419 1.995 -2.158 -0.192 RESID 459 (I): 2.050 -0.425 -0.379 -0.043 -0.868 -0.199 RESID 460 (D): -2.276 -0.096 0.793 0.092 0.600 -0.955 RESID 461 (L): 6.655 -0.052 -0.151 -0.125 -0.637 0.758 RESID 462 (E): -2.646 0.002 -0.276 -1.682 -0.859 -0.264 RESID 463 (G): -0.592 ----- -0.312 1.658 ----- -0.666 RESID 464 (K): -0.737 0.144 1.626 1.621 -0.287 1.320 RESID 465 (F): -2.906 -0.125 1.228 0.796 -0.205 -0.475 RESID 466 (V): -0.295 -0.790 -1.640 1.366 0.704 -1.563 RESID 467 (Q): 0.761 0.578 -0.101 -0.494 4.014 -0.172 RESID 468 (L): -2.899 0.147 -0.216 -0.736 -0.924 0.159 RESID 469 (K): -1.251 -0.011 -1.055 0.298 1.648 -0.253 RESID 470 (N): -3.331 0.018 -0.946 -1.424 -1.754 -0.177 RESID 471 (N): -1.935 -0.076 -1.002 0.133 0.795 0.047 RESID 472 (S): 0.236 0.296 -1.506 -2.027 2.273 0.553 RESID 473 (D): -4.631 -0.177 0.291 -1.374 -0.152 -0.498 RESID 474 (K): 2.282 0.108 1.357 -0.567 1.793 0.981 RESID 475 (D): 4.502 -0.340 -0.950 -0.859 0.047 0.188 RESID 476 (Q): -6.354 -0.061 -1.187 -0.517 2.158 -0.357 RESID 477 (S): -0.354 0.055 1.122 -0.257 -0.275 0.044 RESID 478 (L): 3.140 -1.696 0.707 -2.030 -1.463 0.049 RESID 479 (G): -2.221 ----- 1.626 2.126 ----- -1.003 RESID 480 (N): -2.499 -0.365 -0.327 2.078 -1.468 -1.158 RESID 481 (W): 1.406 -0.318 -0.123 1.369 -1.672 0.788 RESID 482 (R): -3.273 0.616 0.589 -0.259 1.408 0.235 RESID 483 (I): -6.281 0.297 -0.201 -0.646 1.676 0.140 RESID 484 (K): -4.812 0.751 -0.532 -1.650 2.753 0.888 RESID 485 (R): -2.019 1.233 -1.106 -0.846 ----- 0.710 RESID 486 (Q): 0.854 0.037 0.487 0.656 1.372 0.417 RESID 487 (V): -0.368 0.103 -0.949 -0.272 0.840 -0.034 RESID 488 (L): 2.169 -0.089 -0.487 -0.489 -0.081 -0.025 RESID 489 (E): 0.887 -0.125 -1.136 0.111 -1.575 0.290 RESID 490 (G): 1.154 ----- 0.044 0.126 ----- 0.280 RESID 491 (E): 2.020 -0.417 1.490 1.300 -1.646 0.387 RESID 492 (E): 2.731 -0.227 0.289 0.594 0.694 0.142 RESID 493 (I): 0.081 -0.008 0.089 0.257 0.268 0.422 RESID 494 (A): -4.738 0.422 -1.633 1.025 1.870 0.267 RESID 495 (Y): -0.511 -0.656 -0.774 0.818 1.488 -0.107 RESID 496 (K): 0.825 0.192 -0.197 -1.191 1.764 -0.477 RESID 497 (F): 1.121 0.033 1.774 -0.130 1.277 0.159 RESID 498 (T): 3.073 -0.154 ----- 0.695 -1.054 0.123 RESID 499 (P): ----- -0.700 0.439 1.505 0.815 ----- RESID 500 (K): -3.254 0.214 -0.385 -1.775 0.038 0.146 RESID 501 (Y): 0.218 -0.669 0.862 3.133 -0.720 -0.238 RESID 502 (I): 2.783 -0.258 -0.557 -0.192 -0.337 -0.642 RESID 503 (L): -0.548 -0.046 0.756 -1.252 -0.856 0.011 RESID 504 (R): 2.826 -0.496 -0.464 2.418 -0.518 0.363 RESID 505 (A): 0.540 -0.876 0.087 0.270 0.333 0.415 RESID 506 (G): -0.771 ----- -0.856 1.184 ----- -1.069 RESID 507 (Q): -2.274 -0.063 -1.024 -0.513 0.013 0.290 RESID 508 (M): -3.355 0.360 0.701 -0.581 0.984 -0.307 RESID 509 (V): -3.138 0.419 -2.253 -0.817 -1.514 0.107 RESID 510 (T): -1.752 -0.324 -2.074 0.461 0.469 -0.424 RESID 511 (V): -1.691 -0.144 1.118 -1.130 -0.023 -0.251 RESID 512 (W): 1.987 0.008 1.830 -0.284 -0.890 0.834 RESID 513 (A): 3.671 -0.215 -0.026 2.097 -1.662 0.458 RESID 514 (A): -0.423 -0.192 0.120 0.146 -0.504 0.019 RESID 515 (G): -2.583 ----- -0.244 0.206 ----- 0.069 RESID 516 (A): -3.254 -0.145 -0.080 1.185 1.061 0.103 RESID 517 (G): -1.227 ----- -0.513 0.767 ----- 0.075 RESID 518 (V): 2.963 -0.630 0.643 0.684 -0.299 -0.071 RESID 519 (A): -0.922 -0.235 -0.002 0.265 -0.225 -0.247 RESID 520 (H): -0.656 -0.328 1.517 2.238 2.677 -0.419 RESID 521 (S): -2.464 -0.065 ----- 0.079 -1.084 0.333 RESID 522 (P): ----- -0.817 ----- -0.037 -0.573 ----- RESID 523 (P): ----- -0.102 -0.562 -0.267 2.736 ----- RESID 524 (S): 0.466 0.218 0.306 0.396 0.455 -0.023 RESID 525 (T): 3.351 -0.209 -0.700 0.580 0.044 -0.239 RESID 526 (L): -2.046 0.159 0.485 -2.038 0.145 0.698 RESID 527 (V): 2.139 0.383 0.917 0.364 -0.020 2.454 RESID 528 (W): 1.998 0.762 -1.073 -2.091 -0.434 0.968 RESID 529 (K): -2.092 -0.267 0.220 0.902 -0.719 0.048 RESID 530 (G): -1.856 ----- -1.468 0.256 ----- -0.185 RESID 531 (Q): -0.454 -0.046 ----- -2.032 -0.565 -0.468 RESID 532 (S): -0.125 -0.571 -1.266 1.447 -0.792 -0.033 RESID 533 (S): -5.047 -0.015 -0.398 -2.146 1.559 -0.879 RESID 534 (W): 4.180 -0.003 0.527 3.145 -0.289 2.016 RESID 535 (G): 1.081 ----- -1.492 -0.576 ----- 0.443 RESID 536 (T): -2.431 -0.073 -0.630 -2.342 0.914 0.005 RESID 537 (G): -6.144 ----- -0.406 0.272 ----- -0.421 RESID 538 (E): -0.724 -0.145 0.229 -0.117 -0.762 -0.079 RESID 539 (S): -3.219 0.199 0.795 -0.592 -0.601 -0.093 RESID 540 (F): -1.865 -0.202 3.101 1.017 -1.522 -0.262 RESID 542 (T): ----- 0.697 -1.126 -1.198 1.236 ----- RESID 543 (V): -3.171 0.328 -0.756 -0.934 2.048 0.391 RESID 544 (L): -1.908 0.582 -0.788 -0.945 3.128 0.683 RESID 545 (V): -0.193 0.360 -0.502 -1.046 1.613 0.828 RESID 546 (N): -1.534 -1.083 1.273 -1.017 -2.798 0.084 RESID 547 (A): -1.866 -0.193 -0.227 0.004 -0.218 -1.556 RESID 548 (D): -1.310 0.299 -1.482 -1.601 0.349 -0.754 RESID 549 (G): 0.989 ----- 0.022 0.783 ----- 0.045 RESID 550 (E): 0.158 -0.180 -0.252 -0.974 -0.443 -0.128 RESID 551 (E): 0.707 0.037 0.138 0.242 -0.123 0.012 RESID 552 (V): 2.120 0.270 0.946 -0.982 0.691 0.834 RESID 553 (A): 1.507 0.229 0.463 1.085 0.367 0.140 RESID 554 (M): -4.341 0.395 0.110 -0.582 -0.269 0.287 RESID 555 (R): -6.343 0.129 ----- 1.470 2.303 -0.226 RESID 556 (T): ----- 0.405 -1.242 -1.754 0.829 ----- RESID 557 (V): -1.386 -0.074 0.731 0.521 -0.519 -0.650 RESID 558 (K): -4.011 0.472 -0.113 0.129 2.366 -0.010 RESID 559 (K): -2.884 0.247 0.177 -0.535 1.217 0.356 RESID 560 (S): -3.192 -0.119 -0.430 -0.300 0.251 0.113 RESID 561 (S): 2.060 -0.229 1.246 1.795 -0.780 0.960 RESID 562 (V): 2.096 -0.307 0.215 1.312 0.342 -0.652 RESID 563 (M): 6.997 0.379 0.892 -1.730 0.770 0.565 RESID 564 (R): 1.973 -0.316 0.379 0.415 -0.379 -0.031 RESID 565 (E): 2.823 -0.114 -0.262 0.707 0.113 -0.204 RESID 566 (N): -1.202 0.013 -0.215 0.101 0.925 -0.009 RESID 567 (E): -1.653 -0.221 -0.498 -0.145 -0.252 -0.107 RESID 568 (N): 0.690 -0.079 0.054 -0.427 -0.547 0.148 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 113 Average Difference: 0.553 +/- 2.636 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 129 Average Difference: -0.000 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 113 Average Difference: 0.085 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 118 Average Difference: 0.018 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 106 Average Difference: -0.195 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 113 Average Difference: -0.053 +/- 0.585 ppm