For BMRB entry 18464: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 122.199 2.907 RESID 529 (A): HA 4.490 4.490 4.264 0.226 RESID 529 (A): CA 53.394 53.394 52.471 0.923 RESID 529 (A): CB 19.131 19.131 19.007 0.124 RESID 529 (A): H 8.245 8.245 7.431 0.814 RESID 530 (G): N 107.513 107.513 109.970 -2.457 RESID 530 (G): C 171.617 171.617 173.505 -1.888 RESID 530 (G): CA 44.529 44.529 43.954 0.575 RESID 530 (G): H 7.365 7.365 7.633 -0.268 RESID 531 (I): N 121.275 121.275 120.651 0.624 RESID 531 (I): HA 4.672 4.672 4.484 0.188 RESID 531 (I): C 177.630 177.630 175.277 2.353 RESID 531 (I): CA 60.320 60.320 61.500 -1.180 RESID 531 (I): CB 37.838 37.838 38.694 -0.856 RESID 531 (I): H 8.100 8.100 8.044 0.056 RESID 532 (F): N 126.918 126.918 126.724 0.194 RESID 532 (F): HA 5.333 5.333 5.529 -0.196 RESID 532 (F): C 175.636 175.636 175.224 0.412 RESID 532 (F): CA 57.659 57.659 56.468 1.191 RESID 532 (F): CB 41.159 41.159 42.297 -1.138 RESID 532 (F): H 8.857 8.857 8.214 0.643 RESID 533 (T): N 117.502 117.502 116.194 1.308 RESID 533 (T): HA 4.521 4.521 4.791 -0.270 RESID 533 (T): C 171.776 171.776 172.965 -1.189 RESID 533 (T): CA 60.237 60.237 60.780 -0.543 RESID 533 (T): CB 70.660 70.660 71.145 -0.485 RESID 533 (T): H 8.896 8.896 8.620 0.276 RESID 534 (F): N 123.348 123.348 120.950 2.398 RESID 534 (F): HA 5.256 5.256 5.363 -0.107 RESID 534 (F): C 178.264 178.264 176.594 1.670 RESID 534 (F): CA 60.092 60.092 54.597 5.495 RESID 534 (F): CB 40.134 40.134 40.579 -0.445 RESID 534 (F): H 8.700 8.700 8.974 -0.274 RESID 535 (E): N 119.865 119.865 120.204 -0.339 RESID 535 (E): HA 4.183 4.183 4.162 0.021 RESID 535 (E): CA 59.084 59.084 59.533 -0.449 RESID 535 (E): CB 31.337 31.337 30.353 0.984 RESID 535 (E): H 10.409 10.409 8.816 1.593 RESID 536 (C): N 112.803 112.803 115.342 -2.539 RESID 536 (C): HA 4.034 4.034 4.648 -0.614 RESID 536 (C): CA 54.827 54.827 56.687 -1.860 RESID 536 (C): CB 42.197 42.197 31.121 11.076 RESID 536 (C): H 7.573 7.573 7.788 -0.215 RESID 537 (D): N 111.845 111.845 119.461 -7.616 RESID 537 (D): HA 4.854 4.854 4.852 0.002 RESID 537 (D): CA 55.291 55.291 55.106 0.185 RESID 537 (D): CB 42.321 42.321 42.452 -0.131 RESID 537 (D): H 7.842 7.842 8.564 -0.722 RESID 538 (T): N 116.258 116.258 114.702 1.556 RESID 538 (T): HA 5.499 5.499 5.229 0.270 RESID 538 (T): CA 61.435 61.435 61.694 -0.259 RESID 538 (T): CB 72.869 72.869 71.770 1.099 RESID 538 (T): H 7.267 7.267 7.648 -0.381 RESID 539 (I): N 124.508 124.508 122.358 2.150 RESID 539 (I): HA 4.598 4.598 4.614 -0.016 RESID 539 (I): CA 59.533 59.533 59.626 -0.093 RESID 539 (I): CB 42.799 42.799 42.364 0.435 RESID 539 (I): H 8.999 8.999 9.227 -0.228 RESID 540 (H): N 124.190 124.190 123.374 0.816 RESID 540 (H): HA 5.411 5.411 5.663 -0.252 RESID 540 (H): CA 54.368 54.368 54.842 -0.474 RESID 540 (H): CB 30.304 30.304 32.430 -2.126 RESID 540 (H): H 8.448 8.448 8.421 0.027 RESID 541 (V): N 117.397 117.397 119.471 -2.074 RESID 541 (V): HA 4.675 4.675 4.763 -0.088 RESID 541 (V): C 173.626 173.626 174.700 -1.074 RESID 541 (V): CA 58.740 58.740 60.180 -1.440 RESID 541 (V): CB 36.067 36.067 35.247 0.820 RESID 541 (V): H 9.251 9.251 9.181 0.070 RESID 542 (S): N 116.666 116.666 114.821 1.845 RESID 542 (S): HA 4.462 4.462 4.906 -0.444 RESID 542 (S): C 176.302 176.302 175.620 0.682 RESID 542 (S): CA 57.219 57.219 56.852 0.367 RESID 542 (S): CB 63.946 63.946 66.009 -2.063 RESID 542 (S): H 8.264 8.264 8.459 -0.195 RESID 543 (E): N 125.811 125.811 122.689 3.122 RESID 543 (E): HA 3.840 3.840 4.047 -0.207 RESID 543 (E): C 175.878 175.878 178.150 -2.272 RESID 543 (E): CA 58.136 58.136 59.864 -1.728 RESID 543 (E): CB 30.006 30.006 29.567 0.439 RESID 543 (E): H 8.699 8.699 9.071 -0.372 RESID 544 (S): N 108.983 108.983 113.147 -4.164 RESID 544 (S): HA 4.362 4.362 4.327 0.035 RESID 544 (S): C 175.049 175.049 175.442 -0.393 RESID 544 (S): CA 57.579 57.579 60.743 -3.164 RESID 544 (S): CB 63.680 63.680 62.283 1.397 RESID 544 (S): H 7.884 7.884 8.443 -0.559 RESID 545 (I): N 121.625 121.625 120.201 1.424 RESID 545 (I): HA 3.970 3.970 3.861 0.109 RESID 545 (I): C 174.330 174.330 176.935 -2.605 RESID 545 (I): CA 63.143 63.143 63.106 0.037 RESID 545 (I): CB 39.126 39.126 38.053 1.073 RESID 545 (I): H 7.560 7.560 7.468 0.092 RESID 546 (G): N 112.886 112.886 108.758 4.128 RESID 546 (G): C 172.439 172.439 172.642 -0.203 RESID 546 (G): CA 46.135 46.135 45.985 0.150 RESID 546 (G): H 8.632 8.632 8.326 0.306 RESID 547 (V): N 125.744 125.744 121.121 4.623 RESID 547 (V): HA 4.495 4.495 4.678 -0.183 RESID 547 (V): C 175.111 175.111 174.076 1.035 RESID 547 (V): CA 61.410 61.410 60.466 0.944 RESID 547 (V): CB 33.597 33.597 34.370 -0.773 RESID 547 (V): H 7.926 7.926 7.697 0.229 RESID 548 (M): N 127.617 127.617 127.222 0.395 RESID 548 (M): HA 4.572 4.572 4.865 -0.293 RESID 548 (M): C 173.606 173.606 174.507 -0.901 RESID 548 (M): CA 54.344 54.344 54.562 -0.218 RESID 548 (M): CB 35.116 35.116 34.975 0.141 RESID 548 (M): H 9.067 9.067 8.989 0.078 RESID 549 (E): N 123.813 123.813 121.135 2.678 RESID 549 (E): HA 5.275 5.275 5.482 -0.207 RESID 549 (E): C 175.567 175.567 175.902 -0.335 RESID 549 (E): CA 55.009 55.009 54.494 0.515 RESID 549 (E): CB 32.791 32.791 33.423 -0.632 RESID 549 (E): H 8.456 8.456 8.268 0.188 RESID 550 (V): N 120.851 120.851 118.331 2.520 RESID 550 (V): HA 4.574 4.574 4.415 0.159 RESID 550 (V): C 174.302 174.302 174.098 0.204 RESID 550 (V): CA 59.507 59.507 59.432 0.075 RESID 550 (V): CB 35.123 35.123 34.654 0.469 RESID 550 (V): H 8.906 8.906 8.321 0.585 RESID 551 (K): N 121.748 121.748 124.854 -3.106 RESID 551 (K): HA 4.705 4.705 4.798 -0.093 RESID 551 (K): C 175.710 175.710 175.703 0.007 RESID 551 (K): CA 56.476 56.476 55.314 1.162 RESID 551 (K): CB 34.874 34.874 33.789 1.085 RESID 551 (K): H 8.570 8.570 8.166 0.404 RESID 552 (V): N 121.485 121.485 124.731 -3.246 RESID 552 (V): HA 4.013 4.013 4.743 -0.730 RESID 552 (V): C 174.213 174.213 175.199 -0.986 RESID 552 (V): CA 62.624 62.624 61.906 0.718 RESID 552 (V): CB 33.168 33.168 32.567 0.601 RESID 552 (V): H 8.920 8.920 8.965 -0.045 RESID 553 (L): N 125.296 125.296 127.884 -2.588 RESID 553 (L): HA 4.882 4.882 5.529 -0.647 RESID 553 (L): C 174.656 174.656 176.286 -1.630 RESID 553 (L): CA 53.946 53.946 52.789 1.157 RESID 553 (L): CB 43.713 43.713 43.726 -0.013 RESID 553 (L): H 8.844 8.844 9.315 -0.471 RESID 554 (R): N 122.811 122.811 120.271 2.540 RESID 554 (R): HA 3.797 3.797 5.021 -1.224 RESID 554 (R): C 175.732 175.732 175.613 0.119 RESID 554 (R): CA 53.663 53.663 54.608 -0.945 RESID 554 (R): CB 33.848 33.848 33.280 0.568 RESID 554 (R): H 8.135 8.135 8.040 0.095 RESID 555 (T): N 118.980 118.980 117.549 1.431 RESID 555 (T): HA 4.679 4.679 4.346 0.333 RESID 555 (T): C 174.418 174.418 175.985 -1.567 RESID 555 (T): CA 60.086 60.086 61.479 -1.393 RESID 555 (T): CB 71.330 71.330 70.473 0.857 RESID 555 (T): H 8.911 8.911 8.004 0.907 RESID 556 (S): N 112.158 112.158 115.665 -3.507 RESID 556 (S): HA 3.751 3.751 4.315 -0.564 RESID 556 (S): C 174.080 174.080 176.139 -2.059 RESID 556 (S): CA 62.080 62.080 59.683 2.397 RESID 556 (S): H 8.661 8.661 8.528 0.133 RESID 557 (G): N 108.479 108.479 108.900 -0.421 RESID 557 (G): C 171.501 171.501 174.074 -2.573 RESID 557 (G): CA 45.598 45.598 44.639 0.959 RESID 557 (G): H 7.715 7.715 8.218 -0.503 RESID 558 (A): N 121.977 121.977 124.654 -2.677 RESID 558 (A): HA 4.567 4.567 4.200 0.367 RESID 558 (A): C 176.241 176.241 176.250 -0.009 RESID 558 (A): CA 49.870 49.870 51.683 -1.813 RESID 558 (A): CB 19.889 19.889 17.685 2.204 RESID 558 (A): H 8.037 8.037 7.402 0.635 RESID 559 (R): N 119.461 119.461 122.381 -2.920 RESID 559 (R): HA 4.445 4.445 4.628 -0.183 RESID 559 (R): C 176.962 176.962 176.485 0.477 RESID 559 (R): CA 56.574 56.574 54.029 2.545 RESID 559 (R): CB 30.524 30.524 30.331 0.193 RESID 559 (R): H 8.056 8.056 8.380 -0.324 RESID 560 (G): N 114.916 114.916 113.840 1.076 RESID 560 (G): C 173.239 173.239 173.510 -0.271 RESID 560 (G): CA 44.755 44.755 44.645 0.110 RESID 560 (G): H 9.305 9.305 8.624 0.681 RESID 561 (T): N 116.156 116.156 117.440 -1.284 RESID 561 (T): HA 5.802 5.802 5.460 0.342 RESID 561 (T): C 174.797 174.797 174.191 0.606 RESID 561 (T): CA 61.473 61.473 63.005 -1.532 RESID 561 (T): CB 69.910 69.910 70.430 -0.520 RESID 561 (T): H 8.751 8.751 8.435 0.316 RESID 562 (V): N 128.765 128.765 126.687 2.078 RESID 562 (V): HA 4.983 4.983 5.065 -0.082 RESID 562 (V): C 174.086 174.086 174.013 0.073 RESID 562 (V): CA 60.297 60.297 60.817 -0.520 RESID 562 (V): CB 36.488 36.488 35.682 0.806 RESID 562 (V): H 9.577 9.577 9.457 0.120 RESID 563 (I): N 126.678 126.678 127.046 -0.368 RESID 563 (I): HA 5.269 5.269 5.081 0.188 RESID 563 (I): C 175.626 175.626 174.161 1.465 RESID 563 (I): CA 58.481 58.481 59.291 -0.810 RESID 563 (I): CB 39.476 39.476 41.362 -1.886 RESID 563 (I): H 8.845 8.845 9.234 -0.389 RESID 564 (V): N 127.918 127.918 127.008 0.910 RESID 564 (V): HA 4.415 4.415 4.605 -0.190 RESID 564 (V): CA 59.018 59.018 58.846 0.172 RESID 564 (V): CB 34.655 34.655 34.386 0.269 RESID 564 (V): H 9.327 9.327 9.185 0.142 RESID 565 (P): HA 5.206 5.206 5.369 -0.163 RESID 565 (P): C 175.686 175.686 176.640 -0.954 RESID 565 (P): CA 62.115 62.115 62.092 0.023 RESID 565 (P): CB 33.384 33.384 32.437 0.947 RESID 566 (F): N 115.589 115.589 115.402 0.187 RESID 566 (F): HA 5.837 5.837 5.772 0.065 RESID 566 (F): C 173.985 173.985 173.528 0.457 RESID 566 (F): CA 56.602 56.602 55.690 0.912 RESID 566 (F): CB 44.080 44.080 43.379 0.701 RESID 566 (F): H 8.494 8.494 8.547 -0.053 RESID 567 (R): N 115.601 115.601 115.885 -0.284 RESID 567 (R): HA 5.486 5.486 5.246 0.240 RESID 567 (R): C 175.280 175.280 175.341 -0.061 RESID 567 (R): CA 55.483 55.483 55.112 0.371 RESID 567 (R): CB 33.484 33.484 33.253 0.231 RESID 567 (R): H 8.608 8.608 8.972 -0.364 RESID 568 (T): N 111.816 111.816 118.009 -6.193 RESID 568 (T): HA 5.511 5.511 4.748 0.763 RESID 568 (T): C 175.407 175.407 174.323 1.084 RESID 568 (T): CA 60.831 60.831 63.211 -2.380 RESID 568 (T): CB 71.329 71.329 69.203 2.126 RESID 568 (T): H 8.488 8.488 8.336 0.152 RESID 569 (V): N 122.594 122.594 128.396 -5.802 RESID 569 (V): HA 4.484 4.484 4.434 0.050 RESID 569 (V): C 176.060 176.060 174.443 1.617 RESID 569 (V): CA 61.574 61.574 60.562 1.012 RESID 569 (V): CB 36.252 36.252 33.821 2.431 RESID 569 (V): H 9.386 9.386 9.332 0.054 RESID 570 (E): N 125.308 125.308 127.343 -2.035 RESID 570 (E): HA 4.530 4.530 4.209 0.321 RESID 570 (E): C 176.554 176.554 175.444 1.110 RESID 570 (E): CA 58.796 58.796 56.207 2.589 RESID 570 (E): CB 30.491 30.491 29.962 0.529 RESID 570 (E): H 9.057 9.057 8.726 0.331 RESID 571 (G): N 112.019 112.019 109.279 2.740 RESID 571 (G): C 175.080 175.080 174.019 1.061 RESID 571 (G): CA 46.187 46.187 45.367 0.820 RESID 571 (G): H 7.712 7.712 8.553 -0.841 RESID 572 (T): N 119.895 119.895 118.765 1.130 RESID 572 (T): HA 4.365 4.365 4.596 -0.231 RESID 572 (T): C 176.824 176.824 172.571 4.253 RESID 572 (T): CA 63.722 63.722 61.107 2.615 RESID 572 (T): CB 69.515 69.515 69.205 0.310 RESID 572 (T): H 8.959 8.959 8.031 0.928 RESID 573 (A): N 125.682 125.682 130.073 -4.391 RESID 573 (A): HA 4.755 4.755 5.319 -0.564 RESID 573 (A): C 176.378 176.378 175.884 0.494 RESID 573 (A): CA 51.093 51.093 51.300 -0.207 RESID 573 (A): CB 19.157 19.157 22.590 -3.433 RESID 573 (A): H 9.537 9.537 8.566 0.971 RESID 574 (K): N 121.739 121.739 119.833 1.906 RESID 574 (K): HA 4.536 4.536 4.366 0.170 RESID 574 (K): C 176.900 176.900 177.740 -0.840 RESID 574 (K): CA 53.714 53.714 55.772 -2.058 RESID 574 (K): CB 34.079 34.079 32.968 1.111 RESID 574 (K): H 9.681 9.681 8.665 1.016 RESID 575 (G): N 112.121 112.121 108.020 4.101 RESID 575 (G): C 177.301 177.301 174.646 2.655 RESID 575 (G): CA 42.909 42.909 44.263 -1.354 RESID 575 (G): H 9.328 9.328 8.022 1.306 RESID 576 (G): N 111.344 111.344 107.546 3.798 RESID 576 (G): C 175.524 175.524 174.923 0.601 RESID 576 (G): CA 46.970 46.970 45.935 1.035 RESID 576 (G): H 9.250 9.250 8.268 0.982 RESID 577 (G): N 104.364 104.364 110.443 -6.079 RESID 577 (G): C 173.186 173.186 173.854 -0.668 RESID 577 (G): CA 44.785 44.785 44.866 -0.081 RESID 577 (G): H 7.980 7.980 8.033 -0.053 RESID 578 (E): N 121.636 121.636 119.571 2.065 RESID 578 (E): HA 4.221 4.221 4.347 -0.126 RESID 578 (E): C 175.506 175.506 176.734 -1.228 RESID 578 (E): CA 58.572 58.572 58.249 0.323 RESID 578 (E): CB 28.251 28.251 30.321 -2.070 RESID 578 (E): H 7.230 7.230 7.512 -0.282 RESID 579 (D): N 111.867 111.867 114.307 -2.440 RESID 579 (D): HA 5.384 5.384 4.490 0.894 RESID 579 (D): C 176.690 176.690 175.022 1.668 RESID 579 (D): CA 55.157 55.157 54.572 0.585 RESID 579 (D): CB 42.846 42.846 41.912 0.934 RESID 579 (D): H 8.645 8.645 7.933 0.712 RESID 580 (F): N 116.532 116.532 115.459 1.073 RESID 580 (F): HA 4.996 4.996 4.796 0.200 RESID 580 (F): C 173.037 173.037 173.436 -0.399 RESID 580 (F): CA 56.284 56.284 55.259 1.025 RESID 580 (F): CB 40.029 40.029 40.376 -0.347 RESID 580 (F): H 7.630 7.630 6.853 0.777 RESID 581 (E): N 119.916 119.916 120.403 -0.487 RESID 581 (E): HA 4.256 4.256 4.720 -0.464 RESID 581 (E): C 175.507 175.507 176.133 -0.626 RESID 581 (E): CA 55.237 55.237 55.553 -0.316 RESID 581 (E): CB 30.264 30.264 31.646 -1.382 RESID 581 (E): H 8.297 8.297 8.449 -0.152 RESID 582 (D): N 124.005 124.005 125.436 -1.431 RESID 582 (D): HA 4.473 4.473 4.591 -0.118 RESID 582 (D): C 175.392 175.392 174.987 0.405 RESID 582 (D): CA 55.604 55.604 54.895 0.709 RESID 582 (D): CB 41.622 41.622 41.315 0.307 RESID 582 (D): H 8.353 8.353 8.811 -0.458 RESID 583 (A): N 124.597 124.597 130.261 -5.664 RESID 583 (A): HA 4.913 4.913 4.627 0.286 RESID 583 (A): C 174.334 174.334 175.606 -1.272 RESID 583 (A): CA 51.847 51.847 50.929 0.918 RESID 583 (A): CB 22.199 22.199 20.324 1.875 RESID 583 (A): H 8.657 8.657 8.275 0.382 RESID 584 (Y): N 118.797 118.797 120.426 -1.629 RESID 584 (Y): HA 4.750 4.750 4.928 -0.178 RESID 584 (Y): C 174.440 174.440 174.290 0.150 RESID 584 (Y): CA 55.517 55.517 55.295 0.222 RESID 584 (Y): CB 40.191 40.191 40.562 -0.371 RESID 584 (Y): H 7.913 7.913 7.508 0.405 RESID 585 (G): N 107.684 107.684 108.065 -0.381 RESID 585 (G): C 171.312 171.312 171.216 0.096 RESID 585 (G): CA 45.414 45.414 44.687 0.728 RESID 585 (G): H 7.101 7.101 6.982 0.119 RESID 586 (E): N 119.311 119.311 119.316 -0.005 RESID 586 (E): HA 4.858 4.858 4.915 -0.057 RESID 586 (E): C 175.356 175.356 175.668 -0.312 RESID 586 (E): CA 55.158 55.158 55.061 0.097 RESID 586 (E): CB 33.022 33.022 33.119 -0.097 RESID 586 (E): H 8.472 8.472 8.374 0.098 RESID 587 (L): N 124.179 124.179 123.346 0.833 RESID 587 (L): HA 4.603 4.603 4.710 -0.107 RESID 587 (L): C 175.087 175.087 175.764 -0.677 RESID 587 (L): CA 53.343 53.343 53.547 -0.204 RESID 587 (L): CB 44.581 44.581 44.487 0.094 RESID 587 (L): H 8.963 8.963 8.657 0.306 RESID 588 (E): N 125.384 125.384 123.841 1.543 RESID 588 (E): HA 4.860 4.860 4.768 0.092 RESID 588 (E): C 174.493 174.493 174.665 -0.172 RESID 588 (E): CA 55.222 55.222 54.831 0.391 RESID 588 (E): CB 31.439 31.439 30.547 0.892 RESID 588 (E): H 8.740 8.740 8.618 0.122 RESID 589 (F): N 127.941 127.941 124.332 3.609 RESID 589 (F): HA 4.750 4.750 4.888 -0.138 RESID 589 (F): C 175.073 175.073 175.072 0.001 RESID 589 (F): CA 56.483 56.483 57.168 -0.685 RESID 589 (F): CB 39.888 39.888 41.466 -1.578 RESID 589 (F): H 9.476 9.476 9.440 0.036 RESID 590 (K): N 121.653 121.653 123.994 -2.341 RESID 590 (K): C 176.871 176.871 177.390 -0.519 RESID 590 (K): CA 55.738 55.738 54.654 1.084 RESID 590 (K): CB 33.296 33.296 34.283 -0.987 RESID 590 (K): H 9.276 9.276 8.034 1.242 RESID 591 (N): N 120.637 120.637 120.114 0.523 RESID 591 (N): HA 4.721 4.721 4.544 0.177 RESID 591 (N): C 176.269 176.269 176.768 -0.499 RESID 591 (N): CA 56.270 56.270 56.035 0.235 RESID 591 (N): CB 40.229 40.229 38.584 1.645 RESID 591 (N): H 8.354 8.354 9.011 -0.657 RESID 592 (D): N 118.670 118.670 118.125 0.545 RESID 592 (D): HA 4.482 4.482 4.617 -0.135 RESID 592 (D): C 175.204 175.204 178.070 -2.866 RESID 592 (D): CA 57.692 57.692 55.419 2.273 RESID 592 (D): CB 40.237 40.237 40.725 -0.488 RESID 592 (D): H 9.453 9.453 8.529 0.924 RESID 593 (E): N 120.467 120.467 118.352 2.115 RESID 593 (E): HA 4.679 4.679 4.135 0.544 RESID 593 (E): C 178.504 178.504 176.714 1.790 RESID 593 (E): CA 57.324 57.324 57.345 -0.021 RESID 593 (E): CB 31.216 31.216 28.153 3.063 RESID 593 (E): H 8.265 8.265 8.688 -0.423 RESID 594 (T): N 111.250 111.250 110.748 0.502 RESID 594 (T): HA 4.895 4.895 4.367 0.528 RESID 594 (T): C 173.546 173.546 173.861 -0.315 RESID 594 (T): CA 62.349 62.349 63.638 -1.288 RESID 594 (T): CB 70.566 70.566 69.070 1.496 RESID 594 (T): H 8.849 8.849 8.032 0.817 RESID 595 (V): N 119.885 119.885 119.426 0.459 RESID 595 (V): HA 5.473 5.473 4.980 0.493 RESID 595 (V): C 174.332 174.332 173.810 0.522 RESID 595 (V): CA 61.526 61.526 60.319 1.207 RESID 595 (V): CB 35.050 35.050 33.667 1.383 RESID 595 (V): H 7.606 7.606 7.528 0.078 RESID 596 (K): N 125.638 125.638 127.516 -1.878 RESID 596 (K): HA 4.633 4.633 4.719 -0.086 RESID 596 (K): C 174.742 174.742 174.043 0.699 RESID 596 (K): CA 53.347 53.347 54.168 -0.821 RESID 596 (K): CB 37.385 37.385 36.297 1.088 RESID 596 (K): H 8.481 8.481 8.830 -0.349 RESID 597 (T): N 110.601 110.601 112.634 -2.033 RESID 597 (T): HA 5.306 5.306 5.242 0.064 RESID 597 (T): C 173.730 173.730 173.502 0.228 RESID 597 (T): CA 60.180 60.180 60.483 -0.303 RESID 597 (T): CB 71.976 71.976 71.969 0.007 RESID 597 (T): H 7.941 7.941 8.066 -0.125 RESID 598 (I): N 122.366 122.366 123.252 -0.886 RESID 598 (I): HA 3.787 3.787 3.890 -0.103 RESID 598 (I): C 174.183 174.183 174.334 -0.151 RESID 598 (I): CA 60.706 60.706 59.948 0.758 RESID 598 (I): CB 41.595 41.595 40.549 1.046 RESID 598 (I): H 8.779 8.779 8.580 0.199 RESID 599 (R): N 125.661 125.661 126.825 -1.164 RESID 599 (R): HA 5.421 5.421 5.268 0.153 RESID 599 (R): C 175.780 175.780 175.369 0.411 RESID 599 (R): CA 54.413 54.413 54.780 -0.367 RESID 599 (R): CB 32.629 32.629 32.261 0.368 RESID 599 (R): H 8.086 8.086 8.413 -0.327 RESID 600 (V): N 121.446 121.446 124.724 -3.278 RESID 600 (V): HA 4.686 4.686 4.350 0.336 RESID 600 (V): C 174.641 174.641 174.734 -0.093 RESID 600 (V): CA 60.556 60.556 60.390 0.166 RESID 600 (V): CB 36.179 36.179 34.131 2.048 RESID 600 (V): H 8.438 8.438 8.890 -0.452 RESID 601 (K): N 129.467 129.467 129.071 0.396 RESID 601 (K): HA 4.594 4.594 4.454 0.140 RESID 601 (K): C 174.488 174.488 175.835 -1.347 RESID 601 (K): CA 56.530 56.530 56.919 -0.389 RESID 601 (K): CB 33.186 33.186 32.998 0.188 RESID 601 (K): H 9.522 9.522 8.702 0.820 RESID 602 (I): N 128.157 128.157 125.626 2.531 RESID 602 (I): HA 4.307 4.307 4.253 0.054 RESID 602 (I): C 176.545 176.545 175.330 1.215 RESID 602 (I): CA 58.680 58.680 58.282 0.398 RESID 602 (I): CB 37.293 37.293 38.225 -0.932 RESID 602 (I): H 8.358 8.358 8.548 -0.190 RESID 603 (V): N 130.657 130.657 120.625 10.032 RESID 603 (V): HA 3.880 3.880 4.320 -0.440 RESID 603 (V): CA 63.148 63.148 60.477 2.671 RESID 603 (V): CB 32.598 32.598 33.385 -0.787 RESID 603 (V): H 7.872 7.872 7.730 0.142 RESID 604 (D): N 128.412 128.412 125.163 3.249 RESID 604 (D): HA 4.847 4.847 4.969 -0.122 RESID 604 (D): CA 52.989 52.989 53.467 -0.478 RESID 604 (D): CB 40.805 40.805 42.317 -1.512 RESID 604 (D): H 8.756 8.756 8.278 0.478 RESID 611 (Q): N 118.441 118.441 125.317 -6.876 RESID 611 (Q): HA 4.395 4.395 4.429 -0.034 RESID 611 (Q): CA 57.887 57.887 56.345 1.542 RESID 611 (Q): CB 29.486 29.486 29.669 -0.183 RESID 611 (Q): H 8.153 8.153 8.536 -0.383 RESID 612 (E): N 123.091 123.091 125.354 -2.263 RESID 612 (E): HA 4.676 4.676 4.698 -0.022 RESID 612 (E): C 174.635 174.635 175.147 -0.512 RESID 612 (E): CA 54.730 54.730 54.423 0.307 RESID 612 (E): CB 35.671 35.671 32.663 3.008 RESID 612 (E): H 7.741 7.741 8.141 -0.400 RESID 613 (N): N 116.331 116.331 120.817 -4.486 RESID 613 (N): HA 6.169 6.169 5.735 0.434 RESID 613 (N): C 174.069 174.069 173.358 0.711 RESID 613 (N): CA 50.206 50.206 52.752 -2.546 RESID 613 (N): CB 42.024 42.024 42.166 -0.142 RESID 613 (N): H 8.548 8.548 8.645 -0.097 RESID 614 (F): N 116.925 116.925 121.280 -4.355 RESID 614 (F): HA 4.479 4.479 4.754 -0.275 RESID 614 (F): C 170.555 170.555 172.011 -1.456 RESID 614 (F): CA 56.790 56.790 56.433 0.357 RESID 614 (F): CB 40.697 40.697 41.690 -0.993 RESID 614 (F): H 8.598 8.598 8.945 -0.347 RESID 615 (F): N 115.300 115.300 114.322 0.978 RESID 615 (F): HA 5.791 5.791 5.402 0.389 RESID 615 (F): C 175.558 175.558 174.312 1.246 RESID 615 (F): CA 55.320 55.320 55.262 0.058 RESID 615 (F): CB 43.092 43.092 42.635 0.457 RESID 615 (F): H 9.388 9.388 8.795 0.593 RESID 616 (I): N 119.503 119.503 119.642 -0.139 RESID 616 (I): HA 4.714 4.714 5.135 -0.421 RESID 616 (I): C 173.969 173.969 174.896 -0.927 RESID 616 (I): CA 61.377 61.377 60.462 0.915 RESID 616 (I): CB 39.034 39.034 41.218 -2.184 RESID 616 (I): H 9.149 9.149 8.201 0.948 RESID 617 (A): N 129.111 129.111 129.319 -0.208 RESID 617 (A): HA 5.202 5.202 5.420 -0.218 RESID 617 (A): C 177.331 177.331 176.123 1.208 RESID 617 (A): CA 51.188 51.188 49.305 1.883 RESID 617 (A): CB 21.703 21.703 22.136 -0.433 RESID 617 (A): H 9.404 9.404 8.630 0.774 RESID 618 (L): N 121.556 121.556 121.039 0.517 RESID 618 (L): HA 5.166 5.166 4.862 0.304 RESID 618 (L): C 177.673 177.673 177.851 -0.178 RESID 618 (L): CA 54.179 54.179 54.530 -0.351 RESID 618 (L): CB 42.634 42.634 42.599 0.035 RESID 618 (L): H 8.062 8.062 7.989 0.073 RESID 619 (G): N 110.294 110.294 110.280 0.014 RESID 619 (G): C 171.055 171.055 173.796 -2.741 RESID 619 (G): CA 43.099 43.099 45.395 -2.296 RESID 619 (G): H 8.552 8.552 8.573 -0.021 RESID 620 (E): N 116.697 116.697 119.172 -2.475 RESID 620 (E): HA 4.305 4.305 4.709 -0.404 RESID 620 (E): CA 54.652 54.652 53.709 0.943 RESID 620 (E): CB 29.986 29.986 32.965 -2.979 RESID 620 (E): H 7.838 7.838 8.283 -0.445 RESID 621 (P): HA 4.591 4.591 4.601 -0.010 RESID 621 (P): C 175.934 175.934 175.963 -0.029 RESID 621 (P): CA 62.137 62.137 62.434 -0.296 RESID 621 (P): CB 33.017 33.017 32.008 1.010 RESID 622 (K): N 121.759 121.759 123.496 -1.737 RESID 622 (K): HA 4.661 4.661 4.735 -0.074 RESID 622 (K): CA 54.880 54.880 54.965 -0.085 RESID 622 (K): CB 34.923 34.923 36.263 -1.340 RESID 622 (K): H 9.062 9.062 9.038 0.024 RESID 623 (W): N 128.407 128.407 126.575 1.832 RESID 623 (W): HA 5.113 5.113 4.883 0.230 RESID 623 (W): CA 54.687 54.687 56.003 -1.316 RESID 623 (W): CB 30.678 30.678 29.636 1.042 RESID 623 (W): H 9.291 9.291 8.960 0.331 RESID 624 (M): N 125.886 125.886 126.835 -0.949 RESID 624 (M): HA 4.694 4.694 4.587 0.107 RESID 624 (M): CA 54.868 54.868 54.313 0.555 RESID 624 (M): CB 31.452 31.452 32.889 -1.438 RESID 624 (M): H 8.753 8.753 8.164 0.589 RESID 625 (E): N 119.478 119.478 124.440 -4.962 RESID 625 (E): HA 4.220 4.220 4.306 -0.086 RESID 625 (E): CA 56.041 56.041 56.214 -0.173 RESID 625 (E): CB 30.733 30.733 31.073 -0.340 RESID 625 (E): H 7.328 7.328 8.252 -0.924 RESID 626 (R): HA 3.962 3.962 4.108 -0.146 RESID 626 (R): C 176.645 176.645 176.185 0.460 RESID 626 (R): CA 56.462 56.462 56.004 0.458 RESID 626 (R): CB 30.638 30.638 29.415 1.223 RESID 627 (G): N 108.692 108.692 110.064 -1.372 RESID 627 (G): C 174.095 174.095 174.115 -0.020 RESID 627 (G): CA 45.483 45.483 44.990 0.493 RESID 627 (G): H 8.374 8.374 8.241 0.133 RESID 628 (I): N 118.767 118.767 118.924 -0.157 RESID 628 (I): HA 4.235 4.235 4.198 0.037 RESID 628 (I): C 176.136 176.136 175.329 0.807 RESID 628 (I): CA 60.878 60.878 62.517 -1.639 RESID 628 (I): CB 39.271 39.271 38.706 0.565 RESID 628 (I): H 7.798 7.798 8.247 -0.449 RESID 629 (S): N 119.432 119.432 120.621 -1.189 RESID 629 (S): HA 4.453 4.453 4.650 -0.197 RESID 629 (S): C 174.236 174.236 173.232 1.004 RESID 629 (S): CA 58.393 58.393 57.229 1.164 RESID 629 (S): CB 63.776 63.776 64.367 -0.591 RESID 629 (S): H 8.338 8.338 8.174 0.164 RESID 630 (E): N 123.280 123.280 121.761 1.519 RESID 630 (E): HA 4.349 4.349 4.456 -0.107 RESID 630 (E): C 176.323 176.323 176.662 -0.339 RESID 630 (E): CA 56.538 56.538 56.306 0.232 RESID 630 (E): CB 30.468 30.468 30.753 -0.285 RESID 630 (E): H 8.411 8.411 8.681 -0.270 RESID 631 (V): N 121.838 121.838 127.522 -5.684 RESID 631 (V): HA 4.203 4.203 4.108 0.095 RESID 631 (V): C 176.411 176.411 175.906 0.505 RESID 631 (V): CA 62.509 62.509 62.921 -0.412 RESID 631 (V): CB 32.679 32.679 30.604 2.075 RESID 631 (V): H 8.203 8.203 8.632 -0.429 RESID 632 (T): N 116.733 116.733 122.518 -5.785 RESID 632 (T): C 174.523 174.523 174.478 0.045 RESID 632 (T): CA 61.638 61.638 64.674 -3.036 RESID 632 (T): CB 70.035 70.035 69.342 0.693 RESID 632 (T): H 8.286 8.286 8.030 0.256 RESID 633 (D): N 121.548 121.548 119.232 2.316 RESID 633 (D): HA 4.610 4.610 4.705 -0.095 RESID 633 (D): C 175.472 175.472 174.748 0.724 RESID 633 (D): CA 54.370 54.370 54.411 -0.041 RESID 633 (D): CB 40.856 40.856 42.219 -1.363 RESID 633 (D): H 8.355 8.355 8.224 0.131 RESID 634 (R): N 118.365 118.365 123.162 -4.797 RESID 634 (R): HA 4.420 4.420 4.420 -0.000 RESID 634 (R): C 175.259 175.259 175.235 0.024 RESID 634 (R): CA 55.504 55.504 55.600 -0.096 RESID 634 (R): CB 31.159 31.159 30.555 0.604 RESID 634 (R): H 7.767 7.767 8.370 -0.603 RESID 635 (K): N 121.629 121.629 123.700 -2.071 RESID 635 (K): HA 4.328 4.328 4.257 0.071 RESID 635 (K): C 176.757 176.757 175.619 1.138 RESID 635 (K): CA 56.207 56.207 57.006 -0.799 RESID 635 (K): CB 32.705 32.705 32.203 0.502 RESID 635 (K): H 8.315 8.315 8.329 -0.014 RESID 636 (L): N 124.700 124.700 125.248 -0.548 RESID 636 (L): HA 4.526 4.526 4.610 -0.084 RESID 636 (L): C 178.439 178.439 176.519 1.920 RESID 636 (L): CA 55.062 55.062 52.880 2.183 RESID 636 (L): CB 42.534 42.534 44.865 -2.331 RESID 636 (L): H 8.367 8.367 8.443 -0.076 RESID 637 (T): N 114.124 114.124 114.975 -0.851 RESID 637 (T): HA 4.453 4.453 4.419 0.034 RESID 637 (T): C 175.386 175.386 175.900 -0.514 RESID 637 (T): CA 61.340 61.340 61.198 0.142 RESID 637 (T): CB 70.821 70.821 70.757 0.064 RESID 637 (T): H 8.790 8.790 8.546 0.244 RESID 638 (V): N 120.499 120.499 121.189 -0.690 RESID 638 (V): HA 3.974 3.974 3.705 0.269 RESID 638 (V): C 178.076 178.076 177.715 0.361 RESID 638 (V): CA 65.198 65.198 66.097 -0.899 RESID 638 (V): CB 32.024 32.024 32.085 -0.061 RESID 638 (V): H 8.434 8.434 8.472 -0.038 RESID 639 (E): N 120.927 120.927 119.060 1.867 RESID 639 (E): HA 4.177 4.177 4.002 0.175 RESID 639 (E): C 179.289 179.289 178.724 0.565 RESID 639 (E): CA 59.355 59.355 59.757 -0.402 RESID 639 (E): CB 29.356 29.356 28.769 0.587 RESID 639 (E): H 8.605 8.605 8.775 -0.170 RESID 640 (E): N 121.569 121.569 118.625 2.944 RESID 640 (E): HA 4.087 4.087 4.177 -0.090 RESID 640 (E): C 179.220 179.220 178.661 0.559 RESID 640 (E): CA 58.880 58.880 58.635 0.245 RESID 640 (E): CB 30.705 30.705 29.148 1.557 RESID 640 (E): H 8.030 8.030 8.594 -0.564 RESID 641 (E): N 121.178 121.178 119.264 1.914 RESID 641 (E): HA 4.038 4.038 3.920 0.118 RESID 641 (E): C 179.216 179.216 178.377 0.839 RESID 641 (E): CA 59.503 59.503 60.297 -0.795 RESID 641 (E): CB 29.494 29.494 29.866 -0.372 RESID 641 (E): H 8.704 8.704 7.823 0.881 RESID 642 (E): N 120.728 120.728 118.143 2.585 RESID 642 (E): HA 4.193 4.193 4.281 -0.088 RESID 642 (E): C 178.111 178.111 178.707 -0.596 RESID 642 (E): CA 58.929 58.929 58.715 0.214 RESID 642 (E): CB 29.366 29.366 29.211 0.155 RESID 642 (E): H 8.115 8.115 7.925 0.190 RESID 643 (A): N 121.287 121.287 122.869 -1.582 RESID 643 (A): HA 4.078 4.078 4.080 -0.002 RESID 643 (A): C 180.406 180.406 179.774 0.632 RESID 643 (A): CA 54.985 54.985 55.190 -0.205 RESID 643 (A): CB 18.126 18.126 18.324 -0.198 RESID 643 (A): H 7.934 7.934 8.085 -0.151 RESID 644 (K): N 119.267 119.267 118.848 0.419 RESID 644 (K): HA 4.077 4.077 4.123 -0.046 RESID 644 (K): C 177.962 177.962 178.622 -0.660 RESID 644 (K): CA 59.112 59.112 58.522 0.590 RESID 644 (K): CB 32.615 32.615 32.229 0.386 RESID 644 (K): H 7.976 7.976 7.861 0.115 RESID 645 (R): N 119.852 119.852 120.328 -0.476 RESID 645 (R): HA 4.144 4.144 4.089 0.055 RESID 645 (R): C 179.120 179.120 178.964 0.156 RESID 645 (R): CA 59.061 59.061 59.568 -0.507 RESID 645 (R): CB 30.373 30.373 30.153 0.220 RESID 645 (R): H 7.858 7.858 7.571 0.287 RESID 646 (I): N 119.154 119.154 118.829 0.325 RESID 646 (I): HA 3.852 3.852 3.773 0.079 RESID 646 (I): C 178.465 178.465 177.658 0.807 RESID 646 (I): CA 63.897 63.897 65.083 -1.186 RESID 646 (I): CB 38.099 38.099 37.882 0.217 RESID 646 (I): H 8.062 8.062 8.523 -0.461 RESID 647 (A): N 123.362 123.362 121.860 1.502 RESID 647 (A): HA 4.250 4.250 4.123 0.127 RESID 647 (A): C 179.661 179.661 179.560 0.101 RESID 647 (A): CA 54.612 54.612 55.210 -0.598 RESID 647 (A): CB 18.442 18.442 18.270 0.172 RESID 647 (A): H 7.982 7.982 7.808 0.174 RESID 648 (E): N 116.558 116.558 116.269 0.289 RESID 648 (E): HA 4.255 4.255 4.267 -0.012 RESID 648 (E): C 178.120 178.120 178.192 -0.072 RESID 648 (E): CA 58.045 58.045 58.244 -0.199 RESID 648 (E): CB 29.968 29.968 29.471 0.497 RESID 648 (E): H 8.003 8.003 8.194 -0.191 RESID 649 (M): N 118.063 118.063 116.740 1.323 RESID 649 (M): HA 4.341 4.341 4.392 -0.051 RESID 649 (M): C 177.201 177.201 177.660 -0.459 RESID 649 (M): CA 57.171 57.171 57.711 -0.540 RESID 649 (M): CB 32.859 32.859 33.593 -0.734 RESID 649 (M): H 7.891 7.891 7.653 0.238 RESID 650 (G): N 108.539 108.539 105.568 2.971 RESID 650 (G): C 171.582 171.582 173.793 -2.211 RESID 650 (G): CA 45.352 45.352 45.075 0.278 RESID 650 (G): H 8.101 8.101 7.919 0.182 RESID 651 (K): N 118.050 118.050 120.171 -2.121 RESID 651 (K): HA 3.474 3.474 4.166 -0.692 RESID 651 (K): CA 54.441 54.441 55.332 -0.891 RESID 651 (K): CB 31.510 31.510 31.905 -0.395 RESID 651 (K): H 6.851 6.851 7.988 -1.137 RESID 652 (P): HA 5.201 5.201 4.598 0.603 RESID 652 (P): C 176.376 176.376 175.955 0.421 RESID 652 (P): CA 62.151 62.151 62.364 -0.213 RESID 652 (P): CB 32.731 32.731 32.936 -0.205 RESID 653 (V): N 111.326 111.326 113.774 -2.448 RESID 653 (V): HA 4.733 4.733 4.510 0.223 RESID 653 (V): C 175.388 175.388 174.833 0.555 RESID 653 (V): CA 59.019 59.019 58.903 0.116 RESID 653 (V): CB 37.544 37.544 34.737 2.807 RESID 653 (V): H 8.045 8.045 7.932 0.113 RESID 654 (L): N 120.185 120.185 121.574 -1.389 RESID 654 (L): HA 5.003 5.003 4.648 0.355 RESID 654 (L): C 178.278 178.278 177.550 0.728 RESID 654 (L): CA 54.433 54.433 55.097 -0.664 RESID 654 (L): CB 43.171 43.171 42.929 0.242 RESID 654 (L): H 8.688 8.688 8.316 0.372 RESID 655 (G): N 108.421 108.421 109.167 -0.746 RESID 655 (G): C 174.170 174.170 174.167 0.003 RESID 655 (G): CA 44.245 44.245 44.954 -0.709 RESID 655 (G): H 8.834 8.834 8.434 0.400 RESID 656 (E): N 120.940 120.940 119.922 1.018 RESID 656 (E): HA 3.728 3.728 4.053 -0.325 RESID 656 (E): C 176.258 176.258 176.154 0.104 RESID 656 (E): CA 59.290 59.290 58.070 1.220 RESID 656 (E): CB 30.295 30.295 29.892 0.403 RESID 656 (E): H 8.744 8.744 8.733 0.011 RESID 657 (H): N 112.244 112.244 115.372 -3.128 RESID 657 (H): HA 5.674 5.674 5.030 0.644 RESID 657 (H): CA 51.066 51.066 53.198 -2.132 RESID 657 (H): CB 29.065 29.065 29.812 -0.747 RESID 657 (H): H 8.096 8.096 7.800 0.296 RESID 658 (P): HA 4.684 4.684 4.072 0.612 RESID 658 (P): C 174.343 174.343 174.702 -0.359 RESID 658 (P): CA 64.076 64.076 62.925 1.151 RESID 658 (P): CB 33.586 33.586 30.797 2.789 RESID 659 (K): N 120.271 120.271 117.170 3.101 RESID 659 (K): HA 5.418 5.418 4.907 0.511 RESID 659 (K): C 173.164 173.164 174.245 -1.081 RESID 659 (K): CA 55.458 55.458 55.218 0.240 RESID 659 (K): CB 35.868 35.868 36.431 -0.563 RESID 659 (K): H 7.689 7.689 6.985 0.704 RESID 660 (L): N 131.198 131.198 124.942 6.256 RESID 660 (L): HA 4.434 4.434 4.878 -0.444 RESID 660 (L): C 174.531 174.531 174.281 0.250 RESID 660 (L): CA 53.283 53.283 53.781 -0.497 RESID 660 (L): CB 44.075 44.075 45.963 -1.888 RESID 660 (L): H 8.955 8.955 8.633 0.322 RESID 661 (E): N 129.180 129.180 127.267 1.913 RESID 661 (E): HA 4.135 4.135 4.862 -0.727 RESID 661 (E): C 173.054 173.054 175.191 -2.137 RESID 661 (E): CA 55.017 55.017 55.794 -0.777 RESID 661 (E): CB 30.913 30.913 31.097 -0.184 RESID 661 (E): H 8.716 8.716 8.794 -0.078 RESID 662 (V): N 129.019 129.019 126.728 2.291 RESID 662 (V): HA 3.987 3.987 4.820 -0.833 RESID 662 (V): C 174.338 174.338 174.615 -0.277 RESID 662 (V): CA 60.341 60.341 60.719 -0.378 RESID 662 (V): CB 31.242 31.242 33.546 -2.304 RESID 662 (V): H 8.595 8.595 9.020 -0.425 RESID 663 (I): N 126.055 126.055 125.760 0.295 RESID 663 (I): HA 4.329 4.329 4.669 -0.340 RESID 663 (I): C 175.230 175.230 175.025 0.205 RESID 663 (I): CA 59.644 59.644 58.934 0.710 RESID 663 (I): CB 38.628 38.628 40.316 -1.688 RESID 663 (I): H 8.497 8.497 8.186 0.311 RESID 664 (I): N 127.054 127.054 127.589 -0.535 RESID 664 (I): HA 4.337 4.337 4.883 -0.546 RESID 664 (I): CA 61.068 61.068 60.774 0.294 RESID 664 (I): CB 38.990 38.990 38.205 0.785 RESID 664 (I): H 9.081 9.081 8.891 0.190 RESID 670 (F): HA 4.542 4.542 5.087 -0.545 RESID 670 (F): C 175.319 175.319 173.631 1.688 RESID 670 (F): CA 57.841 57.841 56.980 0.861 RESID 670 (F): CB 39.670 39.670 40.590 -0.921 RESID 671 (K): N 123.906 123.906 121.731 2.175 RESID 671 (K): HA 4.322 4.322 4.884 -0.562 RESID 671 (K): C 175.912 175.912 174.230 1.682 RESID 671 (K): CA 55.951 55.951 55.330 0.621 RESID 671 (K): CB 33.449 33.449 35.962 -2.513 RESID 671 (K): H 8.068 8.068 9.284 -1.216 RESID 672 (S): N 117.458 117.458 115.595 1.863 RESID 672 (S): HA 4.454 4.454 5.119 -0.665 RESID 672 (S): C 174.757 174.757 172.798 1.959 RESID 672 (S): CA 58.328 58.328 57.505 0.823 RESID 672 (S): CB 63.949 63.949 65.941 -1.992 RESID 672 (S): H 8.306 8.306 8.796 -0.490 RESID 673 (T): N 115.639 115.639 115.670 -0.031 RESID 673 (T): HA 4.950 4.950 4.781 0.169 RESID 673 (T): C 174.420 174.420 172.645 1.775 RESID 673 (T): CA 61.652 61.652 62.081 -0.429 RESID 673 (T): CB 69.937 69.937 69.743 0.194 RESID 673 (T): H 8.113 8.113 8.510 -0.397 RESID 674 (V): N 120.957 120.957 122.820 -1.863 RESID 674 (V): HA 4.225 4.225 3.863 0.362 RESID 674 (V): C 174.979 174.979 175.154 -0.175 RESID 674 (V): CA 62.169 62.169 63.491 -1.322 RESID 674 (V): CB 32.937 32.937 31.754 1.183 RESID 674 (V): H 8.087 8.087 8.801 -0.714 N HA C CA CB H RESID 530 (G): -2.457 ----- -1.888 0.575 ----- -0.268 RESID 531 (I): 0.624 0.188 2.353 -1.180 -0.856 0.056 RESID 532 (F): 0.194 -0.196 0.412 1.191 -1.138 0.643 RESID 533 (T): 1.308 -0.270 -1.189 -0.543 -0.485 0.276 RESID 534 (F): 2.398 -0.107 1.670 5.495 -0.445 -0.274 RESID 535 (E): -0.339 0.021 ----- -0.449 0.984 1.593 RESID 536 (C): -2.539 -0.614 ----- -1.860 11.076 -0.215 RESID 537 (D): -7.616 0.002 ----- 0.185 -0.131 -0.722 RESID 538 (T): 1.556 0.270 ----- -0.259 1.099 -0.381 RESID 539 (I): 2.150 -0.016 ----- -0.093 0.435 -0.228 RESID 540 (H): 0.816 -0.252 ----- -0.474 -2.126 0.027 RESID 541 (V): -2.074 -0.088 -1.074 -1.440 0.820 0.070 RESID 542 (S): 1.845 -0.444 0.682 0.367 -2.063 -0.195 RESID 543 (E): 3.122 -0.207 -2.272 -1.728 0.439 -0.372 RESID 544 (S): -4.164 0.035 -0.393 -3.164 1.397 -0.559 RESID 545 (I): 1.424 0.109 -2.605 0.037 1.073 0.092 RESID 546 (G): 4.128 ----- -0.203 0.150 ----- 0.306 RESID 547 (V): 4.623 -0.183 1.035 0.944 -0.773 0.229 RESID 548 (M): 0.395 -0.293 -0.901 -0.218 0.141 0.078 RESID 549 (E): 2.678 -0.207 -0.335 0.515 -0.632 0.188 RESID 550 (V): 2.520 0.159 0.204 0.075 0.469 0.585 RESID 551 (K): -3.106 -0.093 0.007 1.162 1.085 0.404 RESID 552 (V): -3.246 -0.730 -0.986 0.718 0.601 -0.045 RESID 553 (L): -2.588 -0.647 -1.630 1.157 -0.013 -0.471 RESID 554 (R): 2.540 -1.224 0.119 -0.945 0.568 0.095 RESID 555 (T): 1.431 0.333 -1.567 -1.393 0.857 0.907 RESID 556 (S): -3.507 -0.564 -2.059 2.397 ----- 0.133 RESID 557 (G): -0.421 ----- -2.573 0.959 ----- -0.503 RESID 558 (A): -2.677 0.367 -0.009 -1.813 2.204 0.635 RESID 559 (R): -2.920 -0.183 0.477 2.545 0.193 -0.324 RESID 560 (G): 1.076 ----- -0.271 0.110 ----- 0.681 RESID 561 (T): -1.284 0.342 0.606 -1.532 -0.520 0.316 RESID 562 (V): 2.078 -0.082 0.073 -0.520 0.806 0.120 RESID 563 (I): -0.368 0.188 1.465 -0.810 -1.886 -0.389 RESID 564 (V): 0.910 -0.190 ----- 0.172 0.269 0.142 RESID 565 (P): ----- -0.163 -0.954 0.023 0.947 ----- RESID 566 (F): 0.187 0.065 0.457 0.912 0.701 -0.053 RESID 567 (R): -0.284 0.240 -0.061 0.371 0.231 -0.364 RESID 568 (T): -6.193 0.763 1.084 -2.380 2.126 0.152 RESID 569 (V): -5.802 0.050 1.617 1.012 2.431 0.054 RESID 570 (E): -2.035 0.321 1.110 2.589 0.529 0.331 RESID 571 (G): 2.740 ----- 1.061 0.820 ----- -0.841 RESID 572 (T): 1.130 -0.231 4.253 2.615 0.310 0.928 RESID 573 (A): -4.391 -0.564 0.494 -0.207 -3.433 0.971 RESID 574 (K): 1.906 0.170 -0.840 -2.058 1.111 1.016 RESID 575 (G): 4.101 ----- 2.655 -1.354 ----- 1.306 RESID 576 (G): 3.798 ----- 0.601 1.035 ----- 0.982 RESID 577 (G): -6.079 ----- -0.668 -0.081 ----- -0.053 RESID 578 (E): 2.065 -0.126 -1.228 0.323 -2.070 -0.282 RESID 579 (D): -2.440 0.894 1.668 0.585 0.934 0.712 RESID 580 (F): 1.073 0.200 -0.399 1.025 -0.347 0.777 RESID 581 (E): -0.487 -0.464 -0.626 -0.316 -1.382 -0.152 RESID 582 (D): -1.431 -0.118 0.405 0.709 0.307 -0.458 RESID 583 (A): -5.664 0.286 -1.272 0.918 1.875 0.382 RESID 584 (Y): -1.629 -0.178 0.150 0.222 -0.371 0.405 RESID 585 (G): -0.381 ----- 0.096 0.728 ----- 0.119 RESID 586 (E): -0.005 -0.057 -0.312 0.097 -0.097 0.098 RESID 587 (L): 0.833 -0.107 -0.677 -0.204 0.094 0.306 RESID 588 (E): 1.543 0.092 -0.172 0.391 0.892 0.122 RESID 589 (F): 3.609 -0.138 0.001 -0.685 -1.578 0.036 RESID 590 (K): -2.341 ----- -0.519 1.084 -0.987 1.242 RESID 591 (N): 0.523 0.177 -0.499 0.235 1.645 -0.657 RESID 592 (D): 0.545 -0.135 -2.866 2.273 -0.488 0.924 RESID 593 (E): 2.115 0.544 1.790 -0.021 3.063 -0.423 RESID 594 (T): 0.502 0.528 -0.315 -1.288 1.496 0.817 RESID 595 (V): 0.459 0.493 0.522 1.207 1.383 0.078 RESID 596 (K): -1.878 -0.086 0.699 -0.821 1.088 -0.349 RESID 597 (T): -2.033 0.064 0.228 -0.303 0.007 -0.125 RESID 598 (I): -0.886 -0.103 -0.151 0.758 1.046 0.199 RESID 599 (R): -1.164 0.153 0.411 -0.367 0.368 -0.327 RESID 600 (V): -3.278 0.336 -0.093 0.166 2.048 -0.452 RESID 601 (K): 0.396 0.140 -1.347 -0.389 0.188 0.820 RESID 602 (I): 2.531 0.054 1.215 0.398 -0.932 -0.190 RESID 603 (V): 10.032 -0.440 ----- 2.671 -0.787 0.142 RESID 604 (D): 3.249 -0.122 ----- -0.478 -1.512 0.478 RESID 611 (Q): -6.876 -0.034 ----- 1.542 -0.183 -0.383 RESID 612 (E): -2.263 -0.022 -0.512 0.307 3.008 -0.400 RESID 613 (N): -4.486 0.434 0.711 -2.546 -0.142 -0.097 RESID 614 (F): -4.355 -0.275 -1.456 0.357 -0.993 -0.347 RESID 615 (F): 0.978 0.389 1.246 0.058 0.457 0.593 RESID 616 (I): -0.139 -0.421 -0.927 0.915 -2.184 0.948 RESID 617 (A): -0.208 -0.218 1.208 1.883 -0.433 0.774 RESID 618 (L): 0.517 0.304 -0.178 -0.351 0.035 0.073 RESID 619 (G): 0.014 ----- -2.741 -2.296 ----- -0.021 RESID 620 (E): -2.475 -0.404 ----- 0.943 -2.979 -0.445 RESID 621 (P): ----- -0.010 -0.029 -0.296 1.010 ----- RESID 622 (K): -1.737 -0.074 ----- -0.085 -1.340 0.024 RESID 623 (W): 1.832 0.230 ----- -1.316 1.042 0.331 RESID 624 (M): -0.949 0.107 ----- 0.555 -1.438 0.589 RESID 625 (E): -4.962 -0.086 ----- -0.173 -0.340 -0.924 RESID 626 (R): ----- -0.146 0.460 0.458 1.223 ----- RESID 627 (G): -1.372 ----- -0.020 0.493 ----- 0.133 RESID 628 (I): -0.157 0.037 0.807 -1.639 0.565 -0.449 RESID 629 (S): -1.189 -0.197 1.004 1.164 -0.591 0.164 RESID 630 (E): 1.519 -0.107 -0.339 0.232 -0.285 -0.270 RESID 631 (V): -5.684 0.095 0.505 -0.412 2.075 -0.429 RESID 632 (T): -5.785 ----- 0.045 -3.036 0.693 0.256 RESID 633 (D): 2.316 -0.095 0.724 -0.041 -1.363 0.131 RESID 634 (R): -4.797 -0.000 0.024 -0.096 0.604 -0.603 RESID 635 (K): -2.071 0.071 1.138 -0.799 0.502 -0.014 RESID 636 (L): -0.548 -0.084 1.920 2.183 -2.331 -0.076 RESID 637 (T): -0.851 0.034 -0.514 0.142 0.064 0.244 RESID 638 (V): -0.690 0.269 0.361 -0.899 -0.061 -0.038 RESID 639 (E): 1.867 0.175 0.565 -0.402 0.587 -0.170 RESID 640 (E): 2.944 -0.090 0.559 0.245 1.557 -0.564 RESID 641 (E): 1.914 0.118 0.839 -0.795 -0.372 0.881 RESID 642 (E): 2.585 -0.088 -0.596 0.214 0.155 0.190 RESID 643 (A): -1.582 -0.002 0.632 -0.205 -0.198 -0.151 RESID 644 (K): 0.419 -0.046 -0.660 0.590 0.386 0.115 RESID 645 (R): -0.476 0.055 0.156 -0.507 0.220 0.287 RESID 646 (I): 0.325 0.079 0.807 -1.186 0.217 -0.461 RESID 647 (A): 1.502 0.127 0.101 -0.598 0.172 0.174 RESID 648 (E): 0.289 -0.012 -0.072 -0.199 0.497 -0.191 RESID 649 (M): 1.323 -0.051 -0.459 -0.540 -0.734 0.238 RESID 650 (G): 2.971 ----- -2.211 0.278 ----- 0.182 RESID 651 (K): -2.121 -0.692 ----- -0.891 -0.395 -1.137 RESID 652 (P): ----- 0.603 0.421 -0.213 -0.205 ----- RESID 653 (V): -2.448 0.223 0.555 0.116 2.807 0.113 RESID 654 (L): -1.389 0.355 0.728 -0.664 0.242 0.372 RESID 655 (G): -0.746 ----- 0.003 -0.709 ----- 0.400 RESID 656 (E): 1.018 -0.325 0.104 1.220 0.403 0.011 RESID 657 (H): -3.128 0.644 ----- -2.132 -0.747 0.296 RESID 658 (P): ----- 0.612 -0.359 1.151 2.789 ----- RESID 659 (K): 3.101 0.511 -1.081 0.240 -0.563 0.704 RESID 660 (L): 6.256 -0.444 0.250 -0.497 -1.888 0.322 RESID 661 (E): 1.913 -0.727 -2.137 -0.777 -0.184 -0.078 RESID 662 (V): 2.291 -0.833 -0.277 -0.378 -2.304 -0.425 RESID 663 (I): 0.295 -0.340 0.205 0.710 -1.688 0.311 RESID 664 (I): -0.535 -0.546 ----- 0.294 0.785 0.190 RESID 670 (F): ----- -0.545 1.688 0.861 -0.921 ----- RESID 671 (K): 2.175 -0.562 1.682 0.621 -2.513 -1.216 RESID 672 (S): 1.863 -0.665 1.959 0.823 -1.992 -0.490 RESID 673 (T): -0.031 0.169 1.775 -0.429 0.194 -0.397 RESID 674 (V): -1.863 0.362 -0.175 -1.322 1.183 -0.714 DATA CS_STAT_INFO N RMS: 2.803 ppm Count: 129 Average Difference: 0.212 +/- 2.806 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 146 Average Difference: 0.029 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 116 Average Difference: -0.044 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 135 Average Difference: -0.042 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.606 ppm Count: 121 Average Difference: -0.153 +/- 1.605 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 129 Average Difference: -0.083 +/- 0.503 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 126.220 -1.114 RESID 529 (A): HA 4.490 4.490 4.387 0.103 RESID 529 (A): CA 53.394 53.394 52.036 1.358 RESID 529 (A): CB 19.131 19.131 19.390 -0.259 RESID 529 (A): H 8.245 8.245 7.471 0.774 RESID 530 (G): N 107.513 107.513 109.299 -1.786 RESID 530 (G): C 171.617 171.617 173.454 -1.837 RESID 530 (G): CA 44.529 44.529 44.219 0.310 RESID 530 (G): H 7.365 7.365 7.656 -0.291 RESID 531 (I): N 121.275 121.275 121.831 -0.556 RESID 531 (I): HA 4.672 4.672 4.387 0.285 RESID 531 (I): C 177.630 177.630 175.473 2.157 RESID 531 (I): CA 60.320 60.320 61.881 -1.561 RESID 531 (I): CB 37.838 37.838 38.476 -0.638 RESID 531 (I): H 8.100 8.100 7.903 0.197 RESID 532 (F): N 126.918 126.918 127.012 -0.094 RESID 532 (F): HA 5.333 5.333 5.507 -0.174 RESID 532 (F): C 175.636 175.636 175.304 0.332 RESID 532 (F): CA 57.659 57.659 56.633 1.026 RESID 532 (F): CB 41.159 41.159 42.261 -1.102 RESID 532 (F): H 8.857 8.857 8.284 0.573 RESID 533 (T): N 117.502 117.502 115.671 1.831 RESID 533 (T): HA 4.521 4.521 4.714 -0.193 RESID 533 (T): C 171.776 171.776 172.944 -1.168 RESID 533 (T): CA 60.237 60.237 60.832 -0.595 RESID 533 (T): CB 70.660 70.660 71.124 -0.464 RESID 533 (T): H 8.896 8.896 8.872 0.024 RESID 534 (F): N 123.348 123.348 120.989 2.359 RESID 534 (F): HA 5.256 5.256 5.390 -0.134 RESID 534 (F): C 178.264 178.264 176.889 1.375 RESID 534 (F): CA 60.092 60.092 54.671 5.421 RESID 534 (F): CB 40.134 40.134 40.198 -0.064 RESID 534 (F): H 8.700 8.700 8.870 -0.170 RESID 535 (E): N 119.865 119.865 120.556 -0.691 RESID 535 (E): HA 4.183 4.183 4.127 0.056 RESID 535 (E): CA 59.084 59.084 59.617 -0.534 RESID 535 (E): CB 31.337 31.337 30.491 0.846 RESID 535 (E): H 10.409 10.409 8.586 1.823 RESID 536 (C): N 112.803 112.803 112.034 0.769 RESID 536 (C): HA 4.034 4.034 4.620 -0.586 RESID 536 (C): CA 54.827 54.827 57.560 -2.733 RESID 536 (C): CB 42.197 42.197 31.566 10.631 RESID 536 (C): H 7.573 7.573 7.826 -0.253 RESID 537 (D): N 111.845 111.845 116.618 -4.773 RESID 537 (D): HA 4.854 4.854 5.078 -0.224 RESID 537 (D): CA 55.291 55.291 54.136 1.155 RESID 537 (D): CB 42.321 42.321 42.085 0.236 RESID 537 (D): H 7.842 7.842 8.637 -0.795 RESID 538 (T): N 116.258 116.258 115.727 0.531 RESID 538 (T): HA 5.499 5.499 5.036 0.463 RESID 538 (T): CA 61.435 61.435 61.953 -0.518 RESID 538 (T): CB 72.869 72.869 71.585 1.284 RESID 538 (T): H 7.267 7.267 7.664 -0.397 RESID 539 (I): N 124.508 124.508 123.328 1.180 RESID 539 (I): HA 4.598 4.598 4.480 0.118 RESID 539 (I): CA 59.533 59.533 59.189 0.344 RESID 539 (I): CB 42.799 42.799 41.847 0.952 RESID 539 (I): H 8.999 8.999 9.165 -0.166 RESID 540 (H): N 124.190 124.190 122.663 1.527 RESID 540 (H): HA 5.411 5.411 5.457 -0.046 RESID 540 (H): CA 54.368 54.368 54.703 -0.335 RESID 540 (H): CB 30.304 30.304 33.361 -3.057 RESID 540 (H): H 8.448 8.448 8.608 -0.160 RESID 541 (V): N 117.397 117.397 117.995 -0.598 RESID 541 (V): HA 4.675 4.675 4.674 0.001 RESID 541 (V): C 173.626 173.626 174.081 -0.455 RESID 541 (V): CA 58.740 58.740 59.551 -0.811 RESID 541 (V): CB 36.067 36.067 35.053 1.014 RESID 541 (V): H 9.251 9.251 8.913 0.338 RESID 542 (S): N 116.666 116.666 115.590 1.076 RESID 542 (S): HA 4.462 4.462 4.770 -0.308 RESID 542 (S): C 176.302 176.302 175.410 0.892 RESID 542 (S): CA 57.219 57.219 56.358 0.862 RESID 542 (S): CB 63.946 63.946 64.823 -0.877 RESID 542 (S): H 8.264 8.264 8.491 -0.227 RESID 543 (E): N 125.811 125.811 127.226 -1.415 RESID 543 (E): HA 3.840 3.840 4.032 -0.192 RESID 543 (E): C 175.878 175.878 178.693 -2.815 RESID 543 (E): CA 58.136 58.136 59.229 -1.093 RESID 543 (E): CB 30.006 30.006 28.942 1.063 RESID 543 (E): H 8.699 8.699 9.020 -0.321 RESID 544 (S): N 108.983 108.983 114.274 -5.291 RESID 544 (S): HA 4.362 4.362 4.287 0.075 RESID 544 (S): C 175.049 175.049 175.726 -0.677 RESID 544 (S): CA 57.579 57.579 59.867 -2.288 RESID 544 (S): CB 63.680 63.680 62.724 0.956 RESID 544 (S): H 7.884 7.884 7.704 0.180 RESID 545 (I): N 121.625 121.625 119.997 1.628 RESID 545 (I): HA 3.970 3.970 3.920 0.050 RESID 545 (I): C 174.330 174.330 177.105 -2.775 RESID 545 (I): CA 63.143 63.143 63.070 0.073 RESID 545 (I): CB 39.126 39.126 38.104 1.022 RESID 545 (I): H 7.560 7.560 7.791 -0.231 RESID 546 (G): N 112.886 112.886 108.748 4.138 RESID 546 (G): C 172.439 172.439 173.072 -0.633 RESID 546 (G): CA 46.135 46.135 46.325 -0.190 RESID 546 (G): H 8.632 8.632 8.278 0.354 RESID 547 (V): N 125.744 125.744 122.119 3.625 RESID 547 (V): HA 4.495 4.495 4.968 -0.473 RESID 547 (V): C 175.111 175.111 175.155 -0.044 RESID 547 (V): CA 61.410 61.410 60.828 0.582 RESID 547 (V): CB 33.597 33.597 34.579 -0.982 RESID 547 (V): H 7.926 7.926 7.856 0.070 RESID 548 (M): N 127.617 127.617 126.709 0.908 RESID 548 (M): HA 4.572 4.572 4.771 -0.199 RESID 548 (M): C 173.606 173.606 174.619 -1.013 RESID 548 (M): CA 54.344 54.344 54.688 -0.344 RESID 548 (M): CB 35.116 35.116 34.903 0.213 RESID 548 (M): H 9.067 9.067 8.655 0.412 RESID 549 (E): N 123.813 123.813 122.003 1.810 RESID 549 (E): HA 5.275 5.275 5.505 -0.230 RESID 549 (E): C 175.567 175.567 175.273 0.294 RESID 549 (E): CA 55.009 55.009 54.124 0.885 RESID 549 (E): CB 32.791 32.791 33.851 -1.060 RESID 549 (E): H 8.456 8.456 8.290 0.166 RESID 550 (V): N 120.851 120.851 121.470 -0.619 RESID 550 (V): HA 4.574 4.574 4.460 0.114 RESID 550 (V): C 174.302 174.302 174.246 0.056 RESID 550 (V): CA 59.507 59.507 59.062 0.445 RESID 550 (V): CB 35.123 35.123 33.687 1.436 RESID 550 (V): H 8.906 8.906 8.306 0.600 RESID 551 (K): N 121.748 121.748 126.732 -4.984 RESID 551 (K): HA 4.705 4.705 4.621 0.084 RESID 551 (K): C 175.710 175.710 175.860 -0.150 RESID 551 (K): CA 56.476 56.476 55.383 1.093 RESID 551 (K): CB 34.874 34.874 32.513 2.361 RESID 551 (K): H 8.570 8.570 8.466 0.104 RESID 552 (V): N 121.485 121.485 125.770 -4.285 RESID 552 (V): HA 4.013 4.013 4.801 -0.788 RESID 552 (V): C 174.213 174.213 175.035 -0.822 RESID 552 (V): CA 62.624 62.624 62.207 0.417 RESID 552 (V): CB 33.168 33.168 32.350 0.818 RESID 552 (V): H 8.920 8.920 9.022 -0.102 RESID 553 (L): N 125.296 125.296 127.855 -2.559 RESID 553 (L): HA 4.882 4.882 5.122 -0.240 RESID 553 (L): C 174.656 174.656 176.291 -1.635 RESID 553 (L): CA 53.946 53.946 52.801 1.145 RESID 553 (L): CB 43.713 43.713 44.179 -0.466 RESID 553 (L): H 8.844 8.844 9.273 -0.429 RESID 554 (R): N 122.811 122.811 120.271 2.540 RESID 554 (R): HA 3.797 3.797 5.174 -1.377 RESID 554 (R): C 175.732 175.732 175.677 0.055 RESID 554 (R): CA 53.663 53.663 54.017 -0.354 RESID 554 (R): CB 33.848 33.848 32.815 1.033 RESID 554 (R): H 8.135 8.135 8.415 -0.280 RESID 555 (T): N 118.980 118.980 116.420 2.560 RESID 555 (T): HA 4.679 4.679 4.347 0.332 RESID 555 (T): C 174.418 174.418 176.460 -2.042 RESID 555 (T): CA 60.086 60.086 61.623 -1.537 RESID 555 (T): CB 71.330 71.330 70.114 1.216 RESID 555 (T): H 8.911 8.911 8.240 0.671 RESID 556 (S): N 112.158 112.158 117.437 -5.279 RESID 556 (S): HA 3.751 3.751 4.232 -0.481 RESID 556 (S): C 174.080 174.080 174.243 -0.163 RESID 556 (S): CA 62.080 62.080 59.114 2.966 RESID 556 (S): H 8.661 8.661 8.543 0.118 RESID 557 (G): N 108.479 108.479 107.596 0.883 RESID 557 (G): C 171.501 171.501 173.139 -1.638 RESID 557 (G): CA 45.598 45.598 44.307 1.290 RESID 557 (G): H 7.715 7.715 7.678 0.037 RESID 558 (A): N 121.977 121.977 123.273 -1.296 RESID 558 (A): HA 4.567 4.567 4.313 0.254 RESID 558 (A): C 176.241 176.241 177.247 -1.006 RESID 558 (A): CA 49.870 49.870 52.369 -2.499 RESID 558 (A): CB 19.889 19.889 18.446 1.443 RESID 558 (A): H 8.037 8.037 7.823 0.214 RESID 559 (R): N 119.461 119.461 126.001 -6.540 RESID 559 (R): HA 4.445 4.445 4.789 -0.344 RESID 559 (R): C 176.962 176.962 176.028 0.934 RESID 559 (R): CA 56.574 56.574 54.135 2.439 RESID 559 (R): CB 30.524 30.524 30.752 -0.228 RESID 559 (R): H 8.056 8.056 8.027 0.029 RESID 560 (G): N 114.916 114.916 114.260 0.656 RESID 560 (G): C 173.239 173.239 172.826 0.413 RESID 560 (G): CA 44.755 44.755 45.103 -0.348 RESID 560 (G): H 9.305 9.305 8.601 0.704 RESID 561 (T): N 116.156 116.156 117.644 -1.488 RESID 561 (T): HA 5.802 5.802 5.189 0.613 RESID 561 (T): C 174.797 174.797 173.991 0.806 RESID 561 (T): CA 61.473 61.473 61.864 -0.391 RESID 561 (T): CB 69.910 69.910 71.228 -1.318 RESID 561 (T): H 8.751 8.751 8.172 0.579 RESID 562 (V): N 128.765 128.765 125.765 3.000 RESID 562 (V): HA 4.983 4.983 5.107 -0.124 RESID 562 (V): C 174.086 174.086 173.643 0.443 RESID 562 (V): CA 60.297 60.297 61.012 -0.715 RESID 562 (V): CB 36.488 36.488 36.602 -0.114 RESID 562 (V): H 9.577 9.577 9.595 -0.018 RESID 563 (I): N 126.678 126.678 125.864 0.814 RESID 563 (I): HA 5.269 5.269 5.194 0.075 RESID 563 (I): C 175.626 175.626 173.922 1.704 RESID 563 (I): CA 58.481 58.481 58.936 -0.455 RESID 563 (I): CB 39.476 39.476 41.960 -2.484 RESID 563 (I): H 8.845 8.845 9.262 -0.417 RESID 564 (V): N 127.918 127.918 126.941 0.977 RESID 564 (V): HA 4.415 4.415 4.637 -0.222 RESID 564 (V): CA 59.018 59.018 58.679 0.339 RESID 564 (V): CB 34.655 34.655 34.082 0.573 RESID 564 (V): H 9.327 9.327 8.924 0.403 RESID 565 (P): HA 5.206 5.206 5.385 -0.179 RESID 565 (P): C 175.686 175.686 176.569 -0.883 RESID 565 (P): CA 62.115 62.115 62.076 0.039 RESID 565 (P): CB 33.384 33.384 32.627 0.757 RESID 566 (F): N 115.589 115.589 115.436 0.153 RESID 566 (F): HA 5.837 5.837 5.766 0.071 RESID 566 (F): C 173.985 173.985 173.387 0.598 RESID 566 (F): CA 56.602 56.602 55.829 0.773 RESID 566 (F): CB 44.080 44.080 43.376 0.704 RESID 566 (F): H 8.494 8.494 8.631 -0.137 RESID 567 (R): N 115.601 115.601 116.259 -0.658 RESID 567 (R): HA 5.486 5.486 5.250 0.236 RESID 567 (R): C 175.280 175.280 175.279 0.001 RESID 567 (R): CA 55.483 55.483 55.133 0.350 RESID 567 (R): CB 33.484 33.484 33.257 0.227 RESID 567 (R): H 8.608 8.608 8.997 -0.389 RESID 568 (T): N 111.816 111.816 117.883 -6.067 RESID 568 (T): HA 5.511 5.511 4.825 0.686 RESID 568 (T): C 175.407 175.407 174.620 0.787 RESID 568 (T): CA 60.831 60.831 63.231 -2.400 RESID 568 (T): CB 71.329 71.329 69.376 1.952 RESID 568 (T): H 8.488 8.488 8.821 -0.333 RESID 569 (V): N 122.594 122.594 125.956 -3.362 RESID 569 (V): HA 4.484 4.484 4.394 0.090 RESID 569 (V): C 176.060 176.060 174.148 1.912 RESID 569 (V): CA 61.574 61.574 60.923 0.651 RESID 569 (V): CB 36.252 36.252 34.656 1.596 RESID 569 (V): H 9.386 9.386 9.232 0.154 RESID 570 (E): N 125.308 125.308 126.980 -1.672 RESID 570 (E): HA 4.530 4.530 4.193 0.337 RESID 570 (E): C 176.554 176.554 175.568 0.986 RESID 570 (E): CA 58.796 58.796 55.483 3.313 RESID 570 (E): CB 30.491 30.491 29.555 0.936 RESID 570 (E): H 9.057 9.057 8.647 0.410 RESID 571 (G): N 112.019 112.019 110.000 2.019 RESID 571 (G): C 175.080 175.080 174.077 1.003 RESID 571 (G): CA 46.187 46.187 45.350 0.837 RESID 571 (G): H 7.712 7.712 8.427 -0.715 RESID 572 (T): N 119.895 119.895 117.418 2.477 RESID 572 (T): HA 4.365 4.365 4.564 -0.199 RESID 572 (T): C 176.824 176.824 172.746 4.078 RESID 572 (T): CA 63.722 63.722 61.147 2.575 RESID 572 (T): CB 69.515 69.515 68.907 0.608 RESID 572 (T): H 8.959 8.959 8.676 0.283 RESID 573 (A): N 125.682 125.682 128.545 -2.863 RESID 573 (A): HA 4.755 4.755 4.832 -0.077 RESID 573 (A): C 176.378 176.378 175.448 0.930 RESID 573 (A): CA 51.093 51.093 52.096 -1.003 RESID 573 (A): CB 19.157 19.157 21.663 -2.506 RESID 573 (A): H 9.537 9.537 8.373 1.163 RESID 574 (K): N 121.739 121.739 121.922 -0.183 RESID 574 (K): HA 4.536 4.536 4.002 0.534 RESID 574 (K): C 176.900 176.900 177.568 -0.668 RESID 574 (K): CA 53.714 53.714 55.538 -1.824 RESID 574 (K): CB 34.079 34.079 32.355 1.724 RESID 574 (K): H 9.681 9.681 8.992 0.689 RESID 575 (G): N 112.121 112.121 107.828 4.293 RESID 575 (G): C 177.301 177.301 174.747 2.554 RESID 575 (G): CA 42.909 42.909 44.338 -1.429 RESID 575 (G): H 9.328 9.328 7.215 2.113 RESID 576 (G): N 111.344 111.344 108.134 3.210 RESID 576 (G): C 175.524 175.524 175.156 0.368 RESID 576 (G): CA 46.970 46.970 45.928 1.042 RESID 576 (G): H 9.250 9.250 7.940 1.310 RESID 577 (G): N 104.364 104.364 109.777 -5.413 RESID 577 (G): C 173.186 173.186 173.927 -0.741 RESID 577 (G): CA 44.785 44.785 44.846 -0.061 RESID 577 (G): H 7.980 7.980 7.762 0.218 RESID 578 (E): N 121.636 121.636 119.616 2.020 RESID 578 (E): HA 4.221 4.221 4.206 0.015 RESID 578 (E): C 175.506 175.506 176.246 -0.740 RESID 578 (E): CA 58.572 58.572 58.180 0.392 RESID 578 (E): CB 28.251 28.251 30.590 -2.339 RESID 578 (E): H 7.230 7.230 7.427 -0.197 RESID 579 (D): N 111.867 111.867 116.270 -4.403 RESID 579 (D): HA 5.384 5.384 4.488 0.896 RESID 579 (D): C 176.690 176.690 175.837 0.853 RESID 579 (D): CA 55.157 55.157 55.937 -0.780 RESID 579 (D): CB 42.846 42.846 41.646 1.200 RESID 579 (D): H 8.645 8.645 7.952 0.693 RESID 580 (F): N 116.532 116.532 111.595 4.937 RESID 580 (F): HA 4.996 4.996 5.154 -0.158 RESID 580 (F): C 173.037 173.037 173.670 -0.633 RESID 580 (F): CA 56.284 56.284 55.517 0.767 RESID 580 (F): CB 40.029 40.029 40.857 -0.828 RESID 580 (F): H 7.630 7.630 6.840 0.790 RESID 581 (E): N 119.916 119.916 120.861 -0.945 RESID 581 (E): HA 4.256 4.256 4.750 -0.494 RESID 581 (E): C 175.507 175.507 176.551 -1.044 RESID 581 (E): CA 55.237 55.237 55.367 -0.130 RESID 581 (E): CB 30.264 30.264 31.650 -1.386 RESID 581 (E): H 8.297 8.297 8.423 -0.126 RESID 582 (D): N 124.005 124.005 125.394 -1.389 RESID 582 (D): HA 4.473 4.473 4.667 -0.194 RESID 582 (D): C 175.392 175.392 175.345 0.047 RESID 582 (D): CA 55.604 55.604 54.625 0.979 RESID 582 (D): CB 41.622 41.622 41.600 0.022 RESID 582 (D): H 8.353 8.353 8.133 0.220 RESID 583 (A): N 124.597 124.597 129.812 -5.215 RESID 583 (A): HA 4.913 4.913 4.610 0.303 RESID 583 (A): C 174.334 174.334 175.889 -1.555 RESID 583 (A): CA 51.847 51.847 51.292 0.555 RESID 583 (A): CB 22.199 22.199 19.644 2.555 RESID 583 (A): H 8.657 8.657 8.185 0.472 RESID 584 (Y): N 118.797 118.797 120.990 -2.193 RESID 584 (Y): HA 4.750 4.750 4.920 -0.170 RESID 584 (Y): C 174.440 174.440 174.153 0.287 RESID 584 (Y): CA 55.517 55.517 55.499 0.018 RESID 584 (Y): CB 40.191 40.191 40.771 -0.580 RESID 584 (Y): H 7.913 7.913 7.554 0.359 RESID 585 (G): N 107.684 107.684 107.312 0.372 RESID 585 (G): C 171.312 171.312 171.077 0.235 RESID 585 (G): CA 45.414 45.414 44.992 0.423 RESID 585 (G): H 7.101 7.101 7.296 -0.195 RESID 586 (E): N 119.311 119.311 119.387 -0.076 RESID 586 (E): HA 4.858 4.858 4.917 -0.059 RESID 586 (E): C 175.356 175.356 175.654 -0.298 RESID 586 (E): CA 55.158 55.158 55.031 0.128 RESID 586 (E): CB 33.022 33.022 33.216 -0.194 RESID 586 (E): H 8.472 8.472 8.348 0.124 RESID 587 (L): N 124.179 124.179 123.455 0.724 RESID 587 (L): HA 4.603 4.603 4.734 -0.131 RESID 587 (L): C 175.087 175.087 175.765 -0.678 RESID 587 (L): CA 53.343 53.343 53.716 -0.373 RESID 587 (L): CB 44.581 44.581 44.572 0.009 RESID 587 (L): H 8.963 8.963 8.753 0.210 RESID 588 (E): N 125.384 125.384 125.055 0.329 RESID 588 (E): HA 4.860 4.860 4.616 0.244 RESID 588 (E): C 174.493 174.493 175.104 -0.611 RESID 588 (E): CA 55.222 55.222 56.414 -1.192 RESID 588 (E): CB 31.439 31.439 30.797 0.642 RESID 588 (E): H 8.740 8.740 8.728 0.012 RESID 589 (F): N 127.941 127.941 124.947 2.994 RESID 589 (F): HA 4.750 4.750 4.958 -0.208 RESID 589 (F): C 175.073 175.073 174.946 0.127 RESID 589 (F): CA 56.483 56.483 57.173 -0.690 RESID 589 (F): CB 39.888 39.888 42.548 -2.660 RESID 589 (F): H 9.476 9.476 9.362 0.114 RESID 590 (K): N 121.653 121.653 121.854 -0.201 RESID 590 (K): C 176.871 176.871 175.720 1.151 RESID 590 (K): CA 55.738 55.738 54.537 1.201 RESID 590 (K): CB 33.296 33.296 35.709 -2.413 RESID 590 (K): H 9.276 9.276 8.501 0.775 RESID 591 (N): N 120.637 120.637 119.499 1.138 RESID 591 (N): HA 4.721 4.721 4.406 0.315 RESID 591 (N): C 176.269 176.269 176.632 -0.363 RESID 591 (N): CA 56.270 56.270 56.372 -0.102 RESID 591 (N): CB 40.229 40.229 38.644 1.585 RESID 591 (N): H 8.354 8.354 8.918 -0.564 RESID 592 (D): N 118.670 118.670 118.262 0.408 RESID 592 (D): HA 4.482 4.482 4.613 -0.131 RESID 592 (D): C 175.204 175.204 177.577 -2.373 RESID 592 (D): CA 57.692 57.692 55.851 1.841 RESID 592 (D): CB 40.237 40.237 40.813 -0.576 RESID 592 (D): H 9.453 9.453 8.509 0.944 RESID 593 (E): N 120.467 120.467 117.879 2.588 RESID 593 (E): HA 4.679 4.679 4.182 0.497 RESID 593 (E): C 178.504 178.504 177.161 1.343 RESID 593 (E): CA 57.324 57.324 57.243 0.081 RESID 593 (E): CB 31.216 31.216 28.399 2.817 RESID 593 (E): H 8.265 8.265 8.832 -0.567 RESID 594 (T): N 111.250 111.250 110.288 0.962 RESID 594 (T): HA 4.895 4.895 4.582 0.313 RESID 594 (T): C 173.546 173.546 174.109 -0.563 RESID 594 (T): CA 62.349 62.349 63.364 -1.015 RESID 594 (T): CB 70.566 70.566 68.993 1.573 RESID 594 (T): H 8.849 8.849 7.922 0.927 RESID 595 (V): N 119.885 119.885 119.373 0.512 RESID 595 (V): HA 5.473 5.473 4.878 0.595 RESID 595 (V): C 174.332 174.332 174.715 -0.383 RESID 595 (V): CA 61.526 61.526 61.161 0.365 RESID 595 (V): CB 35.050 35.050 33.294 1.756 RESID 595 (V): H 7.606 7.606 7.515 0.091 RESID 596 (K): N 125.638 125.638 127.625 -1.987 RESID 596 (K): HA 4.633 4.633 4.678 -0.045 RESID 596 (K): C 174.742 174.742 174.222 0.520 RESID 596 (K): CA 53.347 53.347 53.997 -0.650 RESID 596 (K): CB 37.385 37.385 36.340 1.046 RESID 596 (K): H 8.481 8.481 8.828 -0.347 RESID 597 (T): N 110.601 110.601 112.600 -1.999 RESID 597 (T): HA 5.306 5.306 5.317 -0.011 RESID 597 (T): C 173.730 173.730 173.273 0.457 RESID 597 (T): CA 60.180 60.180 60.597 -0.417 RESID 597 (T): CB 71.976 71.976 71.951 0.025 RESID 597 (T): H 7.941 7.941 8.060 -0.119 RESID 598 (I): N 122.366 122.366 122.909 -0.543 RESID 598 (I): HA 3.787 3.787 3.938 -0.151 RESID 598 (I): C 174.183 174.183 174.319 -0.136 RESID 598 (I): CA 60.706 60.706 59.973 0.733 RESID 598 (I): CB 41.595 41.595 40.274 1.321 RESID 598 (I): H 8.779 8.779 8.422 0.357 RESID 599 (R): N 125.661 125.661 127.173 -1.512 RESID 599 (R): HA 5.421 5.421 5.511 -0.090 RESID 599 (R): C 175.780 175.780 175.199 0.581 RESID 599 (R): CA 54.413 54.413 54.495 -0.082 RESID 599 (R): CB 32.629 32.629 32.978 -0.349 RESID 599 (R): H 8.086 8.086 8.307 -0.221 RESID 600 (V): N 121.446 121.446 118.857 2.589 RESID 600 (V): HA 4.686 4.686 4.443 0.243 RESID 600 (V): C 174.641 174.641 173.901 0.740 RESID 600 (V): CA 60.556 60.556 59.285 1.270 RESID 600 (V): CB 36.179 36.179 35.817 0.362 RESID 600 (V): H 8.438 8.438 8.416 0.022 RESID 601 (K): N 129.467 129.467 126.817 2.650 RESID 601 (K): HA 4.594 4.594 4.810 -0.216 RESID 601 (K): C 174.488 174.488 175.594 -1.106 RESID 601 (K): CA 56.530 56.530 54.575 1.955 RESID 601 (K): CB 33.186 33.186 33.383 -0.197 RESID 601 (K): H 9.522 9.522 8.598 0.924 RESID 602 (I): N 128.157 128.157 127.627 0.530 RESID 602 (I): HA 4.307 4.307 4.334 -0.027 RESID 602 (I): C 176.545 176.545 175.392 1.153 RESID 602 (I): CA 58.680 58.680 59.106 -0.426 RESID 602 (I): CB 37.293 37.293 36.903 0.390 RESID 602 (I): H 8.358 8.358 8.669 -0.311 RESID 603 (V): N 130.657 130.657 127.635 3.022 RESID 603 (V): HA 3.880 3.880 4.047 -0.167 RESID 603 (V): CA 63.148 63.148 61.781 1.367 RESID 603 (V): CB 32.598 32.598 33.026 -0.428 RESID 603 (V): H 7.872 7.872 7.732 0.140 RESID 604 (D): N 128.412 128.412 124.837 3.575 RESID 604 (D): HA 4.847 4.847 4.672 0.175 RESID 604 (D): CA 52.989 52.989 54.574 -1.585 RESID 604 (D): CB 40.805 40.805 41.315 -0.510 RESID 604 (D): H 8.756 8.756 8.405 0.351 RESID 611 (Q): N 118.441 118.441 123.343 -4.902 RESID 611 (Q): HA 4.395 4.395 4.106 0.289 RESID 611 (Q): CA 57.887 57.887 57.244 0.643 RESID 611 (Q): CB 29.486 29.486 29.578 -0.092 RESID 611 (Q): H 8.153 8.153 8.459 -0.306 RESID 612 (E): N 123.091 123.091 124.233 -1.142 RESID 612 (E): HA 4.676 4.676 4.994 -0.318 RESID 612 (E): C 174.635 174.635 174.998 -0.363 RESID 612 (E): CA 54.730 54.730 54.621 0.109 RESID 612 (E): CB 35.671 35.671 33.471 2.200 RESID 612 (E): H 7.741 7.741 8.498 -0.757 RESID 613 (N): N 116.331 116.331 118.600 -2.269 RESID 613 (N): HA 6.169 6.169 5.574 0.595 RESID 613 (N): C 174.069 174.069 173.282 0.787 RESID 613 (N): CA 50.206 50.206 52.680 -2.474 RESID 613 (N): CB 42.024 42.024 42.490 -0.466 RESID 613 (N): H 8.548 8.548 9.021 -0.473 RESID 614 (F): N 116.925 116.925 117.376 -0.451 RESID 614 (F): HA 4.479 4.479 4.821 -0.342 RESID 614 (F): C 170.555 170.555 172.255 -1.700 RESID 614 (F): CA 56.790 56.790 56.217 0.573 RESID 614 (F): CB 40.697 40.697 41.447 -0.750 RESID 614 (F): H 8.598 8.598 8.606 -0.008 RESID 615 (F): N 115.300 115.300 113.952 1.348 RESID 615 (F): HA 5.791 5.791 5.597 0.194 RESID 615 (F): C 175.558 175.558 174.497 1.061 RESID 615 (F): CA 55.320 55.320 55.179 0.141 RESID 615 (F): CB 43.092 43.092 42.627 0.466 RESID 615 (F): H 9.388 9.388 8.798 0.590 RESID 616 (I): N 119.503 119.503 119.243 0.260 RESID 616 (I): HA 4.714 4.714 5.135 -0.421 RESID 616 (I): C 173.969 173.969 174.906 -0.937 RESID 616 (I): CA 61.377 61.377 60.356 1.021 RESID 616 (I): CB 39.034 39.034 41.064 -2.030 RESID 616 (I): H 9.149 9.149 8.258 0.891 RESID 617 (A): N 129.111 129.111 129.143 -0.032 RESID 617 (A): HA 5.202 5.202 5.446 -0.244 RESID 617 (A): C 177.331 177.331 176.106 1.225 RESID 617 (A): CA 51.188 51.188 49.367 1.821 RESID 617 (A): CB 21.703 21.703 22.375 -0.672 RESID 617 (A): H 9.404 9.404 8.903 0.501 RESID 618 (L): N 121.556 121.556 121.581 -0.025 RESID 618 (L): HA 5.166 5.166 4.889 0.277 RESID 618 (L): C 177.673 177.673 178.096 -0.423 RESID 618 (L): CA 54.179 54.179 54.457 -0.278 RESID 618 (L): CB 42.634 42.634 42.547 0.087 RESID 618 (L): H 8.062 8.062 8.089 -0.027 RESID 619 (G): N 110.294 110.294 110.600 -0.306 RESID 619 (G): C 171.055 171.055 173.560 -2.505 RESID 619 (G): CA 43.099 43.099 45.870 -2.771 RESID 619 (G): H 8.552 8.552 8.506 0.046 RESID 620 (E): N 116.697 116.697 118.555 -1.858 RESID 620 (E): HA 4.305 4.305 4.636 -0.331 RESID 620 (E): CA 54.652 54.652 53.283 1.369 RESID 620 (E): CB 29.986 29.986 31.517 -1.531 RESID 620 (E): H 7.838 7.838 8.053 -0.215 RESID 621 (P): HA 4.591 4.591 4.664 -0.073 RESID 621 (P): C 175.934 175.934 175.993 -0.059 RESID 621 (P): CA 62.137 62.137 62.527 -0.390 RESID 621 (P): CB 33.017 33.017 32.508 0.509 RESID 622 (K): N 121.759 121.759 121.141 0.618 RESID 622 (K): HA 4.661 4.661 4.793 -0.132 RESID 622 (K): CA 54.880 54.880 55.009 -0.129 RESID 622 (K): CB 34.923 34.923 37.007 -2.084 RESID 622 (K): H 9.062 9.062 9.052 0.010 RESID 623 (W): N 128.407 128.407 124.775 3.632 RESID 623 (W): HA 5.113 5.113 4.800 0.313 RESID 623 (W): CA 54.687 54.687 56.175 -1.488 RESID 623 (W): CB 30.678 30.678 29.702 0.976 RESID 623 (W): H 9.291 9.291 8.833 0.458 RESID 624 (M): N 125.886 125.886 126.182 -0.296 RESID 624 (M): HA 4.694 4.694 4.700 -0.006 RESID 624 (M): CA 54.868 54.868 54.439 0.429 RESID 624 (M): CB 31.452 31.452 33.261 -1.808 RESID 624 (M): H 8.753 8.753 8.132 0.621 RESID 625 (E): N 119.478 119.478 122.425 -2.947 RESID 625 (E): HA 4.220 4.220 4.493 -0.273 RESID 625 (E): CA 56.041 56.041 55.622 0.419 RESID 625 (E): CB 30.733 30.733 32.698 -1.965 RESID 625 (E): H 7.328 7.328 7.796 -0.468 RESID 626 (R): HA 3.962 3.962 3.777 0.185 RESID 626 (R): C 176.645 176.645 176.247 0.398 RESID 626 (R): CA 56.462 56.462 57.210 -0.748 RESID 626 (R): CB 30.638 30.638 28.027 2.611 RESID 627 (G): N 108.692 108.692 109.544 -0.852 RESID 627 (G): C 174.095 174.095 174.784 -0.689 RESID 627 (G): CA 45.483 45.483 45.293 0.190 RESID 627 (G): H 8.374 8.374 8.215 0.159 RESID 628 (I): N 118.767 118.767 118.355 0.412 RESID 628 (I): HA 4.235 4.235 4.125 0.110 RESID 628 (I): C 176.136 176.136 175.547 0.589 RESID 628 (I): CA 60.878 60.878 62.139 -1.261 RESID 628 (I): CB 39.271 39.271 38.711 0.560 RESID 628 (I): H 7.798 7.798 7.741 0.057 RESID 629 (S): N 119.432 119.432 122.302 -2.870 RESID 629 (S): HA 4.453 4.453 4.557 -0.104 RESID 629 (S): C 174.236 174.236 173.579 0.657 RESID 629 (S): CA 58.393 58.393 58.068 0.325 RESID 629 (S): CB 63.776 63.776 64.258 -0.482 RESID 629 (S): H 8.338 8.338 8.553 -0.215 RESID 630 (E): N 123.280 123.280 120.496 2.784 RESID 630 (E): HA 4.349 4.349 4.633 -0.284 RESID 630 (E): C 176.323 176.323 174.784 1.539 RESID 630 (E): CA 56.538 56.538 56.068 0.470 RESID 630 (E): CB 30.468 30.468 33.049 -2.581 RESID 630 (E): H 8.411 8.411 8.162 0.249 RESID 631 (V): N 121.838 121.838 121.783 0.055 RESID 631 (V): HA 4.203 4.203 4.475 -0.272 RESID 631 (V): C 176.411 176.411 174.067 2.344 RESID 631 (V): CA 62.509 62.509 61.363 1.146 RESID 631 (V): CB 32.679 32.679 33.920 -1.241 RESID 631 (V): H 8.203 8.203 8.598 -0.395 RESID 632 (T): N 116.733 116.733 119.380 -2.647 RESID 632 (T): C 174.523 174.523 174.133 0.390 RESID 632 (T): CA 61.638 61.638 60.614 1.024 RESID 632 (T): CB 70.035 70.035 71.443 -1.408 RESID 632 (T): H 8.286 8.286 8.379 -0.093 RESID 633 (D): N 121.548 121.548 119.597 1.951 RESID 633 (D): HA 4.610 4.610 4.377 0.233 RESID 633 (D): C 175.472 175.472 175.880 -0.408 RESID 633 (D): CA 54.370 54.370 55.277 -0.907 RESID 633 (D): CB 40.856 40.856 40.679 0.177 RESID 633 (D): H 8.355 8.355 8.771 -0.416 RESID 634 (R): N 118.365 118.365 119.207 -0.842 RESID 634 (R): HA 4.420 4.420 4.397 0.023 RESID 634 (R): C 175.259 175.259 175.134 0.125 RESID 634 (R): CA 55.504 55.504 54.426 1.077 RESID 634 (R): CB 31.159 31.159 28.221 2.938 RESID 634 (R): H 7.767 7.767 8.459 -0.692 RESID 635 (K): N 121.629 121.629 122.353 -0.724 RESID 635 (K): HA 4.328 4.328 4.346 -0.018 RESID 635 (K): C 176.757 176.757 175.652 1.105 RESID 635 (K): CA 56.207 56.207 57.139 -0.932 RESID 635 (K): CB 32.705 32.705 32.292 0.413 RESID 635 (K): H 8.315 8.315 7.642 0.673 RESID 636 (L): N 124.700 124.700 123.680 1.020 RESID 636 (L): HA 4.526 4.526 4.568 -0.042 RESID 636 (L): C 178.439 178.439 175.856 2.583 RESID 636 (L): CA 55.062 55.062 52.510 2.552 RESID 636 (L): CB 42.534 42.534 45.738 -3.204 RESID 636 (L): H 8.367 8.367 8.214 0.153 RESID 637 (T): N 114.124 114.124 115.405 -1.281 RESID 637 (T): HA 4.453 4.453 4.257 0.196 RESID 637 (T): C 175.386 175.386 176.378 -0.992 RESID 637 (T): CA 61.340 61.340 61.770 -0.430 RESID 637 (T): CB 70.821 70.821 70.030 0.791 RESID 637 (T): H 8.790 8.790 8.408 0.382 RESID 638 (V): N 120.499 120.499 121.037 -0.538 RESID 638 (V): HA 3.974 3.974 3.931 0.043 RESID 638 (V): C 178.076 178.076 176.929 1.147 RESID 638 (V): CA 65.198 65.198 64.746 0.452 RESID 638 (V): CB 32.024 32.024 32.022 0.002 RESID 638 (V): H 8.434 8.434 8.449 -0.015 RESID 639 (E): N 120.927 120.927 120.079 0.848 RESID 639 (E): HA 4.177 4.177 4.056 0.121 RESID 639 (E): C 179.289 179.289 178.797 0.492 RESID 639 (E): CA 59.355 59.355 59.964 -0.609 RESID 639 (E): CB 29.356 29.356 29.181 0.175 RESID 639 (E): H 8.605 8.605 8.654 -0.049 RESID 640 (E): N 121.569 121.569 119.241 2.328 RESID 640 (E): HA 4.087 4.087 4.167 -0.080 RESID 640 (E): C 179.220 179.220 179.240 -0.020 RESID 640 (E): CA 58.880 58.880 58.659 0.221 RESID 640 (E): CB 30.705 30.705 29.430 1.276 RESID 640 (E): H 8.030 8.030 7.874 0.156 RESID 641 (E): N 121.178 121.178 119.285 1.893 RESID 641 (E): HA 4.038 4.038 4.216 -0.178 RESID 641 (E): C 179.216 179.216 177.792 1.424 RESID 641 (E): CA 59.503 59.503 59.492 0.011 RESID 641 (E): CB 29.494 29.494 29.851 -0.357 RESID 641 (E): H 8.704 8.704 7.992 0.712 RESID 642 (E): N 120.728 120.728 117.499 3.229 RESID 642 (E): HA 4.193 4.193 4.177 0.016 RESID 642 (E): C 178.111 178.111 178.298 -0.187 RESID 642 (E): CA 58.929 58.929 58.644 0.285 RESID 642 (E): CB 29.366 29.366 29.462 -0.096 RESID 642 (E): H 8.115 8.115 7.689 0.426 RESID 643 (A): N 121.287 121.287 122.867 -1.580 RESID 643 (A): HA 4.078 4.078 4.075 0.003 RESID 643 (A): C 180.406 180.406 179.756 0.650 RESID 643 (A): CA 54.985 54.985 55.184 -0.199 RESID 643 (A): CB 18.126 18.126 18.327 -0.201 RESID 643 (A): H 7.934 7.934 8.473 -0.539 RESID 644 (K): N 119.267 119.267 118.893 0.374 RESID 644 (K): HA 4.077 4.077 4.069 0.008 RESID 644 (K): C 177.962 177.962 178.535 -0.573 RESID 644 (K): CA 59.112 59.112 59.102 0.010 RESID 644 (K): CB 32.615 32.615 32.443 0.172 RESID 644 (K): H 7.976 7.976 8.099 -0.123 RESID 645 (R): N 119.852 119.852 120.244 -0.392 RESID 645 (R): HA 4.144 4.144 4.099 0.045 RESID 645 (R): C 179.120 179.120 178.963 0.157 RESID 645 (R): CA 59.061 59.061 59.448 -0.387 RESID 645 (R): CB 30.373 30.373 30.151 0.222 RESID 645 (R): H 7.858 7.858 7.483 0.375 RESID 646 (I): N 119.154 119.154 118.352 0.802 RESID 646 (I): HA 3.852 3.852 3.785 0.067 RESID 646 (I): C 178.465 178.465 177.643 0.822 RESID 646 (I): CA 63.897 63.897 65.101 -1.204 RESID 646 (I): CB 38.099 38.099 37.957 0.142 RESID 646 (I): H 8.062 8.062 8.569 -0.507 RESID 647 (A): N 123.362 123.362 121.788 1.574 RESID 647 (A): HA 4.250 4.250 4.263 -0.013 RESID 647 (A): C 179.661 179.661 179.465 0.196 RESID 647 (A): CA 54.612 54.612 55.151 -0.539 RESID 647 (A): CB 18.442 18.442 18.287 0.155 RESID 647 (A): H 7.982 7.982 7.724 0.258 RESID 648 (E): N 116.558 116.558 116.271 0.287 RESID 648 (E): HA 4.255 4.255 4.271 -0.016 RESID 648 (E): C 178.120 178.120 178.491 -0.371 RESID 648 (E): CA 58.045 58.045 58.384 -0.339 RESID 648 (E): CB 29.968 29.968 29.583 0.385 RESID 648 (E): H 8.003 8.003 8.189 -0.186 RESID 649 (M): N 118.063 118.063 117.165 0.898 RESID 649 (M): HA 4.341 4.341 4.393 -0.052 RESID 649 (M): C 177.201 177.201 177.846 -0.645 RESID 649 (M): CA 57.171 57.171 57.437 -0.266 RESID 649 (M): CB 32.859 32.859 33.555 -0.696 RESID 649 (M): H 7.891 7.891 7.639 0.252 RESID 650 (G): N 108.539 108.539 105.165 3.374 RESID 650 (G): C 171.582 171.582 174.223 -2.641 RESID 650 (G): CA 45.352 45.352 45.637 -0.285 RESID 650 (G): H 8.101 8.101 7.783 0.318 RESID 651 (K): N 118.050 118.050 120.265 -2.215 RESID 651 (K): HA 3.474 3.474 4.164 -0.690 RESID 651 (K): CA 54.441 54.441 54.986 -0.545 RESID 651 (K): CB 31.510 31.510 31.691 -0.181 RESID 651 (K): H 6.851 6.851 7.983 -1.132 RESID 652 (P): HA 5.201 5.201 4.453 0.748 RESID 652 (P): C 176.376 176.376 175.593 0.783 RESID 652 (P): CA 62.151 62.151 62.446 -0.295 RESID 652 (P): CB 32.731 32.731 32.733 -0.002 RESID 653 (V): N 111.326 111.326 113.491 -2.165 RESID 653 (V): HA 4.733 4.733 4.479 0.254 RESID 653 (V): C 175.388 175.388 174.880 0.508 RESID 653 (V): CA 59.019 59.019 59.240 -0.221 RESID 653 (V): CB 37.544 37.544 34.889 2.655 RESID 653 (V): H 8.045 8.045 7.841 0.204 RESID 654 (L): N 120.185 120.185 121.559 -1.374 RESID 654 (L): HA 5.003 5.003 4.772 0.231 RESID 654 (L): C 178.278 178.278 177.701 0.577 RESID 654 (L): CA 54.433 54.433 55.022 -0.589 RESID 654 (L): CB 43.171 43.171 42.891 0.280 RESID 654 (L): H 8.688 8.688 8.190 0.498 RESID 655 (G): N 108.421 108.421 109.254 -0.833 RESID 655 (G): C 174.170 174.170 174.188 -0.018 RESID 655 (G): CA 44.245 44.245 44.945 -0.700 RESID 655 (G): H 8.834 8.834 8.347 0.487 RESID 656 (E): N 120.940 120.940 119.910 1.030 RESID 656 (E): HA 3.728 3.728 4.049 -0.321 RESID 656 (E): C 176.258 176.258 176.255 0.003 RESID 656 (E): CA 59.290 59.290 58.164 1.125 RESID 656 (E): CB 30.295 30.295 29.888 0.407 RESID 656 (E): H 8.744 8.744 8.735 0.009 RESID 657 (H): N 112.244 112.244 116.055 -3.811 RESID 657 (H): HA 5.674 5.674 4.952 0.722 RESID 657 (H): CA 51.066 51.066 52.793 -1.727 RESID 657 (H): CB 29.065 29.065 29.607 -0.542 RESID 657 (H): H 8.096 8.096 7.970 0.126 RESID 658 (P): HA 4.684 4.684 4.030 0.654 RESID 658 (P): C 174.343 174.343 174.726 -0.383 RESID 658 (P): CA 64.076 64.076 62.742 1.334 RESID 658 (P): CB 33.586 33.586 30.796 2.790 RESID 659 (K): N 120.271 120.271 117.260 3.011 RESID 659 (K): HA 5.418 5.418 5.251 0.167 RESID 659 (K): C 173.164 173.164 174.383 -1.219 RESID 659 (K): CA 55.458 55.458 55.517 -0.059 RESID 659 (K): CB 35.868 35.868 36.518 -0.650 RESID 659 (K): H 7.689 7.689 7.074 0.615 RESID 660 (L): N 131.198 131.198 125.280 5.918 RESID 660 (L): HA 4.434 4.434 4.849 -0.415 RESID 660 (L): C 174.531 174.531 174.314 0.217 RESID 660 (L): CA 53.283 53.283 53.797 -0.514 RESID 660 (L): CB 44.075 44.075 45.680 -1.605 RESID 660 (L): H 8.955 8.955 8.877 0.078 RESID 661 (E): N 129.180 129.180 126.740 2.440 RESID 661 (E): HA 4.135 4.135 4.881 -0.746 RESID 661 (E): C 173.054 173.054 175.283 -2.229 RESID 661 (E): CA 55.017 55.017 55.594 -0.577 RESID 661 (E): CB 30.913 30.913 31.247 -0.334 RESID 661 (E): H 8.716 8.716 8.569 0.147 RESID 662 (V): N 129.019 129.019 125.727 3.292 RESID 662 (V): HA 3.987 3.987 4.754 -0.767 RESID 662 (V): C 174.338 174.338 174.522 -0.184 RESID 662 (V): CA 60.341 60.341 59.890 0.451 RESID 662 (V): CB 31.242 31.242 33.489 -2.248 RESID 662 (V): H 8.595 8.595 8.954 -0.359 RESID 663 (I): N 126.055 126.055 124.916 1.139 RESID 663 (I): HA 4.329 4.329 4.503 -0.174 RESID 663 (I): C 175.230 175.230 174.901 0.329 RESID 663 (I): CA 59.644 59.644 59.059 0.585 RESID 663 (I): CB 38.628 38.628 40.749 -2.121 RESID 663 (I): H 8.497 8.497 7.700 0.797 RESID 664 (I): N 127.054 127.054 128.589 -1.535 RESID 664 (I): HA 4.337 4.337 4.883 -0.546 RESID 664 (I): CA 61.068 61.068 60.964 0.104 RESID 664 (I): CB 38.990 38.990 38.036 0.954 RESID 664 (I): H 9.081 9.081 8.800 0.281 RESID 670 (F): HA 4.542 4.542 4.626 -0.084 RESID 670 (F): C 175.319 175.319 176.527 -1.208 RESID 670 (F): CA 57.841 57.841 57.147 0.694 RESID 670 (F): CB 39.670 39.670 39.359 0.311 RESID 671 (K): N 123.906 123.906 120.503 3.403 RESID 671 (K): HA 4.322 4.322 4.154 0.168 RESID 671 (K): C 175.912 175.912 176.146 -0.234 RESID 671 (K): CA 55.951 55.951 56.966 -1.015 RESID 671 (K): CB 33.449 33.449 31.826 1.623 RESID 671 (K): H 8.068 8.068 8.508 -0.440 RESID 672 (S): N 117.458 117.458 114.468 2.990 RESID 672 (S): HA 4.454 4.454 4.317 0.137 RESID 672 (S): C 174.757 174.757 173.585 1.172 RESID 672 (S): CA 58.328 58.328 59.559 -1.232 RESID 672 (S): CB 63.949 63.949 62.528 1.421 RESID 672 (S): H 8.306 8.306 8.095 0.211 RESID 673 (T): N 115.639 115.639 115.272 0.367 RESID 673 (T): HA 4.950 4.950 4.471 0.479 RESID 673 (T): C 174.420 174.420 172.608 1.812 RESID 673 (T): CA 61.652 61.652 61.886 -0.234 RESID 673 (T): CB 69.937 69.937 69.900 0.036 RESID 673 (T): H 8.113 8.113 7.997 0.116 RESID 674 (V): N 120.957 120.957 124.018 -3.061 RESID 674 (V): HA 4.225 4.225 4.532 -0.307 RESID 674 (V): C 174.979 174.979 174.651 0.328 RESID 674 (V): CA 62.169 62.169 61.905 0.264 RESID 674 (V): CB 32.937 32.937 34.480 -1.543 RESID 674 (V): H 8.087 8.087 8.583 -0.496 N HA C CA CB H RESID 530 (G): -1.786 ----- -1.837 0.310 ----- -0.291 RESID 531 (I): -0.556 0.285 2.157 -1.561 -0.638 0.197 RESID 532 (F): -0.094 -0.174 0.332 1.026 -1.102 0.573 RESID 533 (T): 1.831 -0.193 -1.168 -0.595 -0.464 0.024 RESID 534 (F): 2.359 -0.134 1.375 5.421 -0.064 -0.170 RESID 535 (E): -0.691 0.056 ----- -0.534 0.846 1.823 RESID 536 (C): 0.769 -0.586 ----- -2.733 10.631 -0.253 RESID 537 (D): -4.773 -0.224 ----- 1.155 0.236 -0.795 RESID 538 (T): 0.531 0.463 ----- -0.518 1.284 -0.397 RESID 539 (I): 1.180 0.118 ----- 0.344 0.952 -0.166 RESID 540 (H): 1.527 -0.046 ----- -0.335 -3.057 -0.160 RESID 541 (V): -0.598 0.001 -0.455 -0.811 1.014 0.338 RESID 542 (S): 1.076 -0.308 0.892 0.862 -0.877 -0.227 RESID 543 (E): -1.415 -0.192 -2.815 -1.093 1.063 -0.321 RESID 544 (S): -5.291 0.075 -0.677 -2.288 0.956 0.180 RESID 545 (I): 1.628 0.050 -2.775 0.073 1.022 -0.231 RESID 546 (G): 4.138 ----- -0.633 -0.190 ----- 0.354 RESID 547 (V): 3.625 -0.473 -0.044 0.582 -0.982 0.070 RESID 548 (M): 0.908 -0.199 -1.013 -0.344 0.213 0.412 RESID 549 (E): 1.810 -0.230 0.294 0.885 -1.060 0.166 RESID 550 (V): -0.619 0.114 0.056 0.445 1.436 0.600 RESID 551 (K): -4.984 0.084 -0.150 1.093 2.361 0.104 RESID 552 (V): -4.285 -0.788 -0.822 0.417 0.818 -0.102 RESID 553 (L): -2.559 -0.240 -1.635 1.145 -0.466 -0.429 RESID 554 (R): 2.540 -1.377 0.055 -0.354 1.033 -0.280 RESID 555 (T): 2.560 0.332 -2.042 -1.537 1.216 0.671 RESID 556 (S): -5.279 -0.481 -0.163 2.966 ----- 0.118 RESID 557 (G): 0.883 ----- -1.638 1.290 ----- 0.037 RESID 558 (A): -1.296 0.254 -1.006 -2.499 1.443 0.214 RESID 559 (R): -6.540 -0.344 0.934 2.439 -0.228 0.029 RESID 560 (G): 0.656 ----- 0.413 -0.348 ----- 0.704 RESID 561 (T): -1.488 0.613 0.806 -0.391 -1.318 0.579 RESID 562 (V): 3.000 -0.124 0.443 -0.715 -0.114 -0.018 RESID 563 (I): 0.814 0.075 1.704 -0.455 -2.484 -0.417 RESID 564 (V): 0.977 -0.222 ----- 0.339 0.573 0.403 RESID 565 (P): ----- -0.179 -0.883 0.039 0.757 ----- RESID 566 (F): 0.153 0.071 0.598 0.773 0.704 -0.137 RESID 567 (R): -0.658 0.236 0.001 0.350 0.227 -0.389 RESID 568 (T): -6.067 0.686 0.787 -2.400 1.952 -0.333 RESID 569 (V): -3.362 0.090 1.912 0.651 1.596 0.154 RESID 570 (E): -1.672 0.337 0.986 3.313 0.936 0.410 RESID 571 (G): 2.019 ----- 1.003 0.837 ----- -0.715 RESID 572 (T): 2.477 -0.199 4.078 2.575 0.608 0.283 RESID 573 (A): -2.863 -0.077 0.930 -1.003 -2.506 1.163 RESID 574 (K): -0.183 0.534 -0.668 -1.824 1.724 0.689 RESID 575 (G): 4.293 ----- 2.554 -1.429 ----- 2.113 RESID 576 (G): 3.210 ----- 0.368 1.042 ----- 1.310 RESID 577 (G): -5.413 ----- -0.741 -0.061 ----- 0.218 RESID 578 (E): 2.020 0.015 -0.740 0.392 -2.339 -0.197 RESID 579 (D): -4.403 0.896 0.853 -0.780 1.200 0.693 RESID 580 (F): 4.937 -0.158 -0.633 0.767 -0.828 0.790 RESID 581 (E): -0.945 -0.494 -1.044 -0.130 -1.386 -0.126 RESID 582 (D): -1.389 -0.194 0.047 0.979 0.022 0.220 RESID 583 (A): -5.215 0.303 -1.555 0.555 2.555 0.472 RESID 584 (Y): -2.193 -0.170 0.287 0.018 -0.580 0.359 RESID 585 (G): 0.372 ----- 0.235 0.423 ----- -0.195 RESID 586 (E): -0.076 -0.059 -0.298 0.128 -0.194 0.124 RESID 587 (L): 0.724 -0.131 -0.678 -0.373 0.009 0.210 RESID 588 (E): 0.329 0.244 -0.611 -1.192 0.642 0.012 RESID 589 (F): 2.994 -0.208 0.127 -0.690 -2.660 0.114 RESID 590 (K): -0.201 ----- 1.151 1.201 -2.413 0.775 RESID 591 (N): 1.138 0.315 -0.363 -0.102 1.585 -0.564 RESID 592 (D): 0.408 -0.131 -2.373 1.841 -0.576 0.944 RESID 593 (E): 2.588 0.497 1.343 0.081 2.817 -0.567 RESID 594 (T): 0.962 0.313 -0.563 -1.015 1.573 0.927 RESID 595 (V): 0.512 0.595 -0.383 0.365 1.756 0.091 RESID 596 (K): -1.987 -0.045 0.520 -0.650 1.046 -0.347 RESID 597 (T): -1.999 -0.011 0.457 -0.417 0.025 -0.119 RESID 598 (I): -0.543 -0.151 -0.136 0.733 1.321 0.357 RESID 599 (R): -1.512 -0.090 0.581 -0.082 -0.349 -0.221 RESID 600 (V): 2.589 0.243 0.740 1.270 0.362 0.022 RESID 601 (K): 2.650 -0.216 -1.106 1.955 -0.197 0.924 RESID 602 (I): 0.530 -0.027 1.153 -0.426 0.390 -0.311 RESID 603 (V): 3.022 -0.167 ----- 1.367 -0.428 0.140 RESID 604 (D): 3.575 0.175 ----- -1.585 -0.510 0.351 RESID 611 (Q): -4.902 0.289 ----- 0.643 -0.092 -0.306 RESID 612 (E): -1.142 -0.318 -0.363 0.109 2.200 -0.757 RESID 613 (N): -2.269 0.595 0.787 -2.474 -0.466 -0.473 RESID 614 (F): -0.451 -0.342 -1.700 0.573 -0.750 -0.008 RESID 615 (F): 1.348 0.194 1.061 0.141 0.466 0.590 RESID 616 (I): 0.260 -0.421 -0.937 1.021 -2.030 0.891 RESID 617 (A): -0.032 -0.244 1.225 1.821 -0.672 0.501 RESID 618 (L): -0.025 0.277 -0.423 -0.278 0.087 -0.027 RESID 619 (G): -0.306 ----- -2.505 -2.771 ----- 0.046 RESID 620 (E): -1.858 -0.331 ----- 1.369 -1.531 -0.215 RESID 621 (P): ----- -0.073 -0.059 -0.390 0.509 ----- RESID 622 (K): 0.618 -0.132 ----- -0.129 -2.084 0.010 RESID 623 (W): 3.632 0.313 ----- -1.488 0.976 0.458 RESID 624 (M): -0.296 -0.006 ----- 0.429 -1.808 0.621 RESID 625 (E): -2.947 -0.273 ----- 0.419 -1.965 -0.468 RESID 626 (R): ----- 0.185 0.398 -0.748 2.611 ----- RESID 627 (G): -0.852 ----- -0.689 0.190 ----- 0.159 RESID 628 (I): 0.412 0.110 0.589 -1.261 0.560 0.057 RESID 629 (S): -2.870 -0.104 0.657 0.325 -0.482 -0.215 RESID 630 (E): 2.784 -0.284 1.539 0.470 -2.581 0.249 RESID 631 (V): 0.055 -0.272 2.344 1.146 -1.241 -0.395 RESID 632 (T): -2.647 ----- 0.390 1.024 -1.408 -0.093 RESID 633 (D): 1.951 0.233 -0.408 -0.907 0.177 -0.416 RESID 634 (R): -0.842 0.023 0.125 1.077 2.938 -0.692 RESID 635 (K): -0.724 -0.018 1.105 -0.932 0.413 0.673 RESID 636 (L): 1.020 -0.042 2.583 2.552 -3.204 0.153 RESID 637 (T): -1.281 0.196 -0.992 -0.430 0.791 0.382 RESID 638 (V): -0.538 0.043 1.147 0.452 0.002 -0.015 RESID 639 (E): 0.848 0.121 0.492 -0.609 0.175 -0.049 RESID 640 (E): 2.328 -0.080 -0.020 0.221 1.276 0.156 RESID 641 (E): 1.893 -0.178 1.424 0.011 -0.357 0.712 RESID 642 (E): 3.229 0.016 -0.187 0.285 -0.096 0.426 RESID 643 (A): -1.580 0.003 0.650 -0.199 -0.201 -0.539 RESID 644 (K): 0.374 0.008 -0.573 0.010 0.172 -0.123 RESID 645 (R): -0.392 0.045 0.157 -0.387 0.222 0.375 RESID 646 (I): 0.802 0.067 0.822 -1.204 0.142 -0.507 RESID 647 (A): 1.574 -0.013 0.196 -0.539 0.155 0.258 RESID 648 (E): 0.287 -0.016 -0.371 -0.339 0.385 -0.186 RESID 649 (M): 0.898 -0.052 -0.645 -0.266 -0.696 0.252 RESID 650 (G): 3.374 ----- -2.641 -0.285 ----- 0.318 RESID 651 (K): -2.215 -0.690 ----- -0.545 -0.181 -1.132 RESID 652 (P): ----- 0.748 0.783 -0.295 -0.002 ----- RESID 653 (V): -2.165 0.254 0.508 -0.221 2.655 0.204 RESID 654 (L): -1.374 0.231 0.577 -0.589 0.280 0.498 RESID 655 (G): -0.833 ----- -0.018 -0.700 ----- 0.487 RESID 656 (E): 1.030 -0.321 0.003 1.125 0.407 0.009 RESID 657 (H): -3.811 0.722 ----- -1.727 -0.542 0.126 RESID 658 (P): ----- 0.654 -0.383 1.334 2.790 ----- RESID 659 (K): 3.011 0.167 -1.219 -0.059 -0.650 0.615 RESID 660 (L): 5.918 -0.415 0.217 -0.514 -1.605 0.078 RESID 661 (E): 2.440 -0.746 -2.229 -0.577 -0.334 0.147 RESID 662 (V): 3.292 -0.767 -0.184 0.451 -2.248 -0.359 RESID 663 (I): 1.139 -0.174 0.329 0.585 -2.121 0.797 RESID 664 (I): -1.535 -0.546 ----- 0.104 0.954 0.281 RESID 670 (F): ----- -0.084 -1.208 0.694 0.311 ----- RESID 671 (K): 3.403 0.168 -0.234 -1.015 1.623 -0.440 RESID 672 (S): 2.990 0.137 1.172 -1.232 1.421 0.211 RESID 673 (T): 0.367 0.479 1.812 -0.234 0.036 0.116 RESID 674 (V): -3.061 -0.307 0.328 0.264 -1.543 -0.496 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 129 Average Difference: -0.005 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 146 Average Difference: 0.015 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 116 Average Difference: -0.034 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 135 Average Difference: -0.058 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.640 ppm Count: 121 Average Difference: -0.138 +/- 1.641 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 129 Average Difference: -0.129 +/- 0.495 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 121.970 3.136 RESID 529 (A): HA 4.490 4.490 4.936 -0.446 RESID 529 (A): CA 53.394 53.394 50.297 3.097 RESID 529 (A): CB 19.131 19.131 20.637 -1.506 RESID 529 (A): H 8.245 8.245 7.406 0.839 RESID 530 (G): N 107.513 107.513 107.981 -0.468 RESID 530 (G): C 171.617 171.617 173.728 -2.111 RESID 530 (G): CA 44.529 44.529 43.464 1.065 RESID 530 (G): H 7.365 7.365 7.728 -0.363 RESID 531 (I): N 121.275 121.275 119.776 1.499 RESID 531 (I): HA 4.672 4.672 4.358 0.314 RESID 531 (I): C 177.630 177.630 175.086 2.544 RESID 531 (I): CA 60.320 60.320 62.217 -1.897 RESID 531 (I): CB 37.838 37.838 38.715 -0.877 RESID 531 (I): H 8.100 8.100 8.047 0.053 RESID 532 (F): N 126.918 126.918 126.370 0.548 RESID 532 (F): HA 5.333 5.333 5.486 -0.153 RESID 532 (F): C 175.636 175.636 175.110 0.526 RESID 532 (F): CA 57.659 57.659 56.460 1.199 RESID 532 (F): CB 41.159 41.159 42.427 -1.268 RESID 532 (F): H 8.857 8.857 8.362 0.495 RESID 533 (T): N 117.502 117.502 116.082 1.420 RESID 533 (T): HA 4.521 4.521 4.769 -0.248 RESID 533 (T): C 171.776 171.776 172.919 -1.143 RESID 533 (T): CA 60.237 60.237 60.674 -0.437 RESID 533 (T): CB 70.660 70.660 71.148 -0.488 RESID 533 (T): H 8.896 8.896 8.687 0.209 RESID 534 (F): N 123.348 123.348 120.824 2.524 RESID 534 (F): HA 5.256 5.256 5.355 -0.099 RESID 534 (F): C 178.264 178.264 176.425 1.839 RESID 534 (F): CA 60.092 60.092 54.703 5.389 RESID 534 (F): CB 40.134 40.134 40.449 -0.315 RESID 534 (F): H 8.700 8.700 8.975 -0.275 RESID 535 (E): N 119.865 119.865 120.270 -0.405 RESID 535 (E): HA 4.183 4.183 4.231 -0.048 RESID 535 (E): CA 59.084 59.084 59.998 -0.914 RESID 535 (E): CB 31.337 31.337 30.673 0.664 RESID 535 (E): H 10.409 10.409 8.480 1.929 RESID 536 (C): N 112.803 112.803 113.502 -0.699 RESID 536 (C): HA 4.034 4.034 4.616 -0.582 RESID 536 (C): CA 54.827 54.827 56.963 -2.136 RESID 536 (C): CB 42.197 42.197 31.222 10.975 RESID 536 (C): H 7.573 7.573 7.891 -0.318 RESID 537 (D): N 111.845 111.845 116.825 -4.980 RESID 537 (D): HA 4.854 4.854 5.026 -0.172 RESID 537 (D): CA 55.291 55.291 53.934 1.357 RESID 537 (D): CB 42.321 42.321 41.917 0.404 RESID 537 (D): H 7.842 7.842 8.604 -0.762 RESID 538 (T): N 116.258 116.258 114.995 1.263 RESID 538 (T): HA 5.499 5.499 4.860 0.639 RESID 538 (T): CA 61.435 61.435 61.079 0.356 RESID 538 (T): CB 72.869 72.869 71.165 1.704 RESID 538 (T): H 7.267 7.267 7.414 -0.147 RESID 539 (I): N 124.508 124.508 121.817 2.691 RESID 539 (I): HA 4.598 4.598 4.587 0.011 RESID 539 (I): CA 59.533 59.533 59.244 0.289 RESID 539 (I): CB 42.799 42.799 42.101 0.698 RESID 539 (I): H 8.999 8.999 8.891 0.108 RESID 540 (H): N 124.190 124.190 123.010 1.180 RESID 540 (H): HA 5.411 5.411 5.613 -0.202 RESID 540 (H): CA 54.368 54.368 54.713 -0.345 RESID 540 (H): CB 30.304 30.304 32.787 -2.483 RESID 540 (H): H 8.448 8.448 8.569 -0.121 RESID 541 (V): N 117.397 117.397 120.391 -2.994 RESID 541 (V): HA 4.675 4.675 4.657 0.018 RESID 541 (V): C 173.626 173.626 174.092 -0.466 RESID 541 (V): CA 58.740 58.740 59.969 -1.229 RESID 541 (V): CB 36.067 36.067 35.047 1.020 RESID 541 (V): H 9.251 9.251 9.020 0.231 RESID 542 (S): N 116.666 116.666 114.701 1.965 RESID 542 (S): HA 4.462 4.462 4.904 -0.442 RESID 542 (S): C 176.302 176.302 175.229 1.073 RESID 542 (S): CA 57.219 57.219 56.292 0.927 RESID 542 (S): CB 63.946 63.946 65.127 -1.181 RESID 542 (S): H 8.264 8.264 8.340 -0.076 RESID 543 (E): N 125.811 125.811 126.205 -0.394 RESID 543 (E): HA 3.840 3.840 4.059 -0.219 RESID 543 (E): C 175.878 175.878 178.257 -2.379 RESID 543 (E): CA 58.136 58.136 59.667 -1.531 RESID 543 (E): CB 30.006 30.006 28.755 1.251 RESID 543 (E): H 8.699 8.699 8.996 -0.297 RESID 544 (S): N 108.983 108.983 115.043 -6.060 RESID 544 (S): HA 4.362 4.362 4.274 0.088 RESID 544 (S): C 175.049 175.049 175.547 -0.498 RESID 544 (S): CA 57.579 57.579 60.575 -2.995 RESID 544 (S): CB 63.680 63.680 62.866 0.814 RESID 544 (S): H 7.884 7.884 7.877 0.007 RESID 545 (I): N 121.625 121.625 120.201 1.424 RESID 545 (I): HA 3.970 3.970 3.859 0.111 RESID 545 (I): C 174.330 174.330 177.026 -2.696 RESID 545 (I): CA 63.143 63.143 62.739 0.405 RESID 545 (I): CB 39.126 39.126 38.096 1.030 RESID 545 (I): H 7.560 7.560 7.581 -0.021 RESID 546 (G): N 112.886 112.886 108.612 4.274 RESID 546 (G): C 172.439 172.439 172.663 -0.224 RESID 546 (G): CA 46.135 46.135 46.296 -0.161 RESID 546 (G): H 8.632 8.632 8.456 0.176 RESID 547 (V): N 125.744 125.744 121.645 4.099 RESID 547 (V): HA 4.495 4.495 4.765 -0.270 RESID 547 (V): C 175.111 175.111 174.431 0.680 RESID 547 (V): CA 61.410 61.410 60.910 0.500 RESID 547 (V): CB 33.597 33.597 35.016 -1.419 RESID 547 (V): H 7.926 7.926 7.696 0.230 RESID 548 (M): N 127.617 127.617 127.506 0.111 RESID 548 (M): HA 4.572 4.572 4.848 -0.276 RESID 548 (M): C 173.606 173.606 174.854 -1.248 RESID 548 (M): CA 54.344 54.344 54.892 -0.548 RESID 548 (M): CB 35.116 35.116 34.753 0.363 RESID 548 (M): H 9.067 9.067 8.952 0.115 RESID 549 (E): N 123.813 123.813 121.703 2.110 RESID 549 (E): HA 5.275 5.275 5.494 -0.219 RESID 549 (E): C 175.567 175.567 175.722 -0.155 RESID 549 (E): CA 55.009 55.009 54.440 0.569 RESID 549 (E): CB 32.791 32.791 33.700 -0.909 RESID 549 (E): H 8.456 8.456 8.163 0.293 RESID 550 (V): N 120.851 120.851 120.051 0.800 RESID 550 (V): HA 4.574 4.574 4.389 0.185 RESID 550 (V): C 174.302 174.302 174.530 -0.228 RESID 550 (V): CA 59.507 59.507 59.763 -0.256 RESID 550 (V): CB 35.123 35.123 34.792 0.331 RESID 550 (V): H 8.906 8.906 8.382 0.524 RESID 551 (K): N 121.748 121.748 125.892 -4.144 RESID 551 (K): HA 4.705 4.705 4.700 0.005 RESID 551 (K): C 175.710 175.710 175.679 0.031 RESID 551 (K): CA 56.476 56.476 55.756 0.720 RESID 551 (K): CB 34.874 34.874 33.330 1.544 RESID 551 (K): H 8.570 8.570 8.341 0.229 RESID 552 (V): N 121.485 121.485 125.062 -3.577 RESID 552 (V): HA 4.013 4.013 4.837 -0.824 RESID 552 (V): C 174.213 174.213 175.162 -0.949 RESID 552 (V): CA 62.624 62.624 62.059 0.565 RESID 552 (V): CB 33.168 33.168 32.771 0.397 RESID 552 (V): H 8.920 8.920 9.051 -0.131 RESID 553 (L): N 125.296 125.296 127.837 -2.541 RESID 553 (L): HA 4.882 4.882 5.651 -0.769 RESID 553 (L): C 174.656 174.656 176.278 -1.622 RESID 553 (L): CA 53.946 53.946 52.682 1.264 RESID 553 (L): CB 43.713 43.713 44.056 -0.343 RESID 553 (L): H 8.844 8.844 9.462 -0.618 RESID 554 (R): N 122.811 122.811 120.232 2.579 RESID 554 (R): HA 3.797 3.797 4.895 -1.098 RESID 554 (R): C 175.732 175.732 175.686 0.046 RESID 554 (R): CA 53.663 53.663 54.466 -0.803 RESID 554 (R): CB 33.848 33.848 33.165 0.683 RESID 554 (R): H 8.135 8.135 8.019 0.116 RESID 555 (T): N 118.980 118.980 117.219 1.761 RESID 555 (T): HA 4.679 4.679 4.292 0.387 RESID 555 (T): C 174.418 174.418 176.018 -1.600 RESID 555 (T): CA 60.086 60.086 61.472 -1.386 RESID 555 (T): CB 71.330 71.330 70.235 1.095 RESID 555 (T): H 8.911 8.911 8.190 0.721 RESID 556 (S): N 112.158 112.158 117.379 -5.221 RESID 556 (S): HA 3.751 3.751 4.261 -0.510 RESID 556 (S): C 174.080 174.080 175.558 -1.478 RESID 556 (S): CA 62.080 62.080 59.877 2.203 RESID 556 (S): H 8.661 8.661 8.584 0.077 RESID 557 (G): N 108.479 108.479 108.602 -0.123 RESID 557 (G): C 171.501 171.501 173.626 -2.125 RESID 557 (G): CA 45.598 45.598 44.477 1.121 RESID 557 (G): H 7.715 7.715 8.295 -0.580 RESID 558 (A): N 121.977 121.977 124.443 -2.466 RESID 558 (A): HA 4.567 4.567 4.225 0.342 RESID 558 (A): C 176.241 176.241 176.244 -0.003 RESID 558 (A): CA 49.870 49.870 51.449 -1.579 RESID 558 (A): CB 19.889 19.889 17.752 2.137 RESID 558 (A): H 8.037 8.037 7.450 0.587 RESID 559 (R): N 119.461 119.461 121.734 -2.273 RESID 559 (R): HA 4.445 4.445 4.734 -0.289 RESID 559 (R): C 176.962 176.962 176.646 0.316 RESID 559 (R): CA 56.574 56.574 53.790 2.784 RESID 559 (R): CB 30.524 30.524 30.099 0.425 RESID 559 (R): H 8.056 8.056 8.195 -0.139 RESID 560 (G): N 114.916 114.916 113.732 1.184 RESID 560 (G): C 173.239 173.239 173.438 -0.199 RESID 560 (G): CA 44.755 44.755 44.667 0.088 RESID 560 (G): H 9.305 9.305 8.608 0.697 RESID 561 (T): N 116.156 116.156 117.287 -1.131 RESID 561 (T): HA 5.802 5.802 5.400 0.402 RESID 561 (T): C 174.797 174.797 174.236 0.561 RESID 561 (T): CA 61.473 61.473 62.714 -1.241 RESID 561 (T): CB 69.910 69.910 70.879 -0.969 RESID 561 (T): H 8.751 8.751 8.429 0.322 RESID 562 (V): N 128.765 128.765 126.597 2.168 RESID 562 (V): HA 4.983 4.983 5.049 -0.066 RESID 562 (V): C 174.086 174.086 173.958 0.128 RESID 562 (V): CA 60.297 60.297 61.186 -0.889 RESID 562 (V): CB 36.488 36.488 36.152 0.336 RESID 562 (V): H 9.577 9.577 9.524 0.053 RESID 563 (I): N 126.678 126.678 125.387 1.291 RESID 563 (I): HA 5.269 5.269 5.104 0.165 RESID 563 (I): C 175.626 175.626 174.152 1.474 RESID 563 (I): CA 58.481 58.481 58.956 -0.475 RESID 563 (I): CB 39.476 39.476 41.553 -2.077 RESID 563 (I): H 8.845 8.845 9.179 -0.334 RESID 564 (V): N 127.918 127.918 126.928 0.990 RESID 564 (V): HA 4.415 4.415 4.577 -0.162 RESID 564 (V): CA 59.018 59.018 58.787 0.231 RESID 564 (V): CB 34.655 34.655 34.287 0.368 RESID 564 (V): H 9.327 9.327 8.840 0.487 RESID 565 (P): HA 5.206 5.206 5.420 -0.214 RESID 565 (P): C 175.686 175.686 176.656 -0.970 RESID 565 (P): CA 62.115 62.115 62.043 0.072 RESID 565 (P): CB 33.384 33.384 32.446 0.938 RESID 566 (F): N 115.589 115.589 115.975 -0.386 RESID 566 (F): HA 5.837 5.837 5.743 0.094 RESID 566 (F): C 173.985 173.985 173.626 0.359 RESID 566 (F): CA 56.602 56.602 55.667 0.935 RESID 566 (F): CB 44.080 44.080 43.266 0.814 RESID 566 (F): H 8.494 8.494 8.504 -0.010 RESID 567 (R): N 115.601 115.601 115.852 -0.251 RESID 567 (R): HA 5.486 5.486 5.270 0.216 RESID 567 (R): C 175.280 175.280 175.194 0.086 RESID 567 (R): CA 55.483 55.483 54.889 0.594 RESID 567 (R): CB 33.484 33.484 32.961 0.523 RESID 567 (R): H 8.608 8.608 8.844 -0.236 RESID 568 (T): N 111.816 111.816 116.841 -5.025 RESID 568 (T): HA 5.511 5.511 4.850 0.661 RESID 568 (T): C 175.407 175.407 174.398 1.009 RESID 568 (T): CA 60.831 60.831 62.593 -1.762 RESID 568 (T): CB 71.329 71.329 69.650 1.679 RESID 568 (T): H 8.488 8.488 8.378 0.110 RESID 569 (V): N 122.594 122.594 127.653 -5.059 RESID 569 (V): HA 4.484 4.484 4.402 0.082 RESID 569 (V): C 176.060 176.060 174.292 1.768 RESID 569 (V): CA 61.574 61.574 60.691 0.883 RESID 569 (V): CB 36.252 36.252 33.972 2.280 RESID 569 (V): H 9.386 9.386 9.280 0.106 RESID 570 (E): N 125.308 125.308 126.863 -1.555 RESID 570 (E): HA 4.530 4.530 4.378 0.152 RESID 570 (E): C 176.554 176.554 175.485 1.069 RESID 570 (E): CA 58.796 58.796 55.429 3.367 RESID 570 (E): CB 30.491 30.491 29.714 0.777 RESID 570 (E): H 9.057 9.057 8.777 0.280 RESID 571 (G): N 112.019 112.019 110.612 1.407 RESID 571 (G): C 175.080 175.080 174.233 0.847 RESID 571 (G): CA 46.187 46.187 45.550 0.637 RESID 571 (G): H 7.712 7.712 8.440 -0.728 RESID 572 (T): N 119.895 119.895 117.923 1.972 RESID 572 (T): HA 4.365 4.365 4.526 -0.161 RESID 572 (T): C 176.824 176.824 172.698 4.126 RESID 572 (T): CA 63.722 63.722 61.433 2.289 RESID 572 (T): CB 69.515 69.515 68.453 1.062 RESID 572 (T): H 8.959 8.959 8.056 0.903 RESID 573 (A): N 125.682 125.682 128.434 -2.752 RESID 573 (A): HA 4.755 4.755 4.599 0.156 RESID 573 (A): C 176.378 176.378 176.237 0.141 RESID 573 (A): CA 51.093 51.093 52.052 -0.959 RESID 573 (A): CB 19.157 19.157 20.856 -1.699 RESID 573 (A): H 9.537 9.537 8.074 1.463 RESID 574 (K): N 121.739 121.739 121.211 0.528 RESID 574 (K): HA 4.536 4.536 4.150 0.386 RESID 574 (K): C 176.900 176.900 177.337 -0.437 RESID 574 (K): CA 53.714 53.714 56.185 -2.471 RESID 574 (K): CB 34.079 34.079 32.537 1.542 RESID 574 (K): H 9.681 9.681 8.357 1.324 RESID 575 (G): N 112.121 112.121 106.401 5.720 RESID 575 (G): C 177.301 177.301 174.504 2.797 RESID 575 (G): CA 42.909 42.909 44.126 -1.217 RESID 575 (G): H 9.328 9.328 7.178 2.150 RESID 576 (G): N 111.344 111.344 107.816 3.528 RESID 576 (G): C 175.524 175.524 175.133 0.391 RESID 576 (G): CA 46.970 46.970 46.085 0.885 RESID 576 (G): H 9.250 9.250 8.194 1.056 RESID 577 (G): N 104.364 104.364 110.322 -5.958 RESID 577 (G): C 173.186 173.186 173.878 -0.692 RESID 577 (G): CA 44.785 44.785 44.816 -0.031 RESID 577 (G): H 7.980 7.980 8.110 -0.130 RESID 578 (E): N 121.636 121.636 119.706 1.930 RESID 578 (E): HA 4.221 4.221 4.312 -0.091 RESID 578 (E): C 175.506 175.506 176.450 -0.944 RESID 578 (E): CA 58.572 58.572 58.041 0.531 RESID 578 (E): CB 28.251 28.251 30.548 -2.297 RESID 578 (E): H 7.230 7.230 7.860 -0.630 RESID 579 (D): N 111.867 111.867 116.481 -4.614 RESID 579 (D): HA 5.384 5.384 4.613 0.771 RESID 579 (D): C 176.690 176.690 175.258 1.432 RESID 579 (D): CA 55.157 55.157 55.520 -0.363 RESID 579 (D): CB 42.846 42.846 42.335 0.511 RESID 579 (D): H 8.645 8.645 7.543 1.102 RESID 580 (F): N 116.532 116.532 113.160 3.372 RESID 580 (F): HA 4.996 4.996 5.048 -0.052 RESID 580 (F): C 173.037 173.037 173.734 -0.697 RESID 580 (F): CA 56.284 56.284 55.072 1.212 RESID 580 (F): CB 40.029 40.029 41.199 -1.170 RESID 580 (F): H 7.630 7.630 6.929 0.701 RESID 581 (E): N 119.916 119.916 120.881 -0.965 RESID 581 (E): HA 4.256 4.256 4.676 -0.420 RESID 581 (E): C 175.507 175.507 176.268 -0.761 RESID 581 (E): CA 55.237 55.237 55.704 -0.467 RESID 581 (E): CB 30.264 30.264 31.268 -1.004 RESID 581 (E): H 8.297 8.297 8.712 -0.415 RESID 582 (D): N 124.005 124.005 126.378 -2.373 RESID 582 (D): HA 4.473 4.473 4.629 -0.156 RESID 582 (D): C 175.392 175.392 175.609 -0.217 RESID 582 (D): CA 55.604 55.604 55.054 0.549 RESID 582 (D): CB 41.622 41.622 41.439 0.183 RESID 582 (D): H 8.353 8.353 8.797 -0.444 RESID 583 (A): N 124.597 124.597 131.067 -6.470 RESID 583 (A): HA 4.913 4.913 4.462 0.451 RESID 583 (A): C 174.334 174.334 175.696 -1.362 RESID 583 (A): CA 51.847 51.847 51.072 0.775 RESID 583 (A): CB 22.199 22.199 19.899 2.300 RESID 583 (A): H 8.657 8.657 8.678 -0.021 RESID 584 (Y): N 118.797 118.797 120.318 -1.521 RESID 584 (Y): HA 4.750 4.750 4.892 -0.142 RESID 584 (Y): C 174.440 174.440 174.311 0.129 RESID 584 (Y): CA 55.517 55.517 55.310 0.207 RESID 584 (Y): CB 40.191 40.191 40.550 -0.359 RESID 584 (Y): H 7.913 7.913 7.429 0.484 RESID 585 (G): N 107.684 107.684 108.125 -0.441 RESID 585 (G): C 171.312 171.312 171.177 0.135 RESID 585 (G): CA 45.414 45.414 44.782 0.632 RESID 585 (G): H 7.101 7.101 6.950 0.151 RESID 586 (E): N 119.311 119.311 119.249 0.062 RESID 586 (E): HA 4.858 4.858 4.968 -0.110 RESID 586 (E): C 175.356 175.356 175.738 -0.382 RESID 586 (E): CA 55.158 55.158 54.969 0.189 RESID 586 (E): CB 33.022 33.022 33.318 -0.296 RESID 586 (E): H 8.472 8.472 8.367 0.105 RESID 587 (L): N 124.179 124.179 123.181 0.998 RESID 587 (L): HA 4.603 4.603 4.807 -0.204 RESID 587 (L): C 175.087 175.087 175.971 -0.884 RESID 587 (L): CA 53.343 53.343 53.700 -0.357 RESID 587 (L): CB 44.581 44.581 44.566 0.015 RESID 587 (L): H 8.963 8.963 8.764 0.199 RESID 588 (E): N 125.384 125.384 124.889 0.495 RESID 588 (E): HA 4.860 4.860 4.564 0.296 RESID 588 (E): C 174.493 174.493 175.537 -1.044 RESID 588 (E): CA 55.222 55.222 56.646 -1.424 RESID 588 (E): CB 31.439 31.439 30.696 0.743 RESID 588 (E): H 8.740 8.740 8.837 -0.097 RESID 589 (F): N 127.941 127.941 127.897 0.044 RESID 589 (F): HA 4.750 4.750 4.926 -0.176 RESID 589 (F): C 175.073 175.073 174.671 0.402 RESID 589 (F): CA 56.483 56.483 57.543 -1.060 RESID 589 (F): CB 39.888 39.888 41.868 -1.980 RESID 589 (F): H 9.476 9.476 9.587 -0.111 RESID 590 (K): N 121.653 121.653 124.194 -2.541 RESID 590 (K): C 176.871 176.871 177.317 -0.446 RESID 590 (K): CA 55.738 55.738 54.737 1.001 RESID 590 (K): CB 33.296 33.296 34.582 -1.286 RESID 590 (K): H 9.276 9.276 8.567 0.709 RESID 591 (N): N 120.637 120.637 120.230 0.407 RESID 591 (N): HA 4.721 4.721 4.587 0.134 RESID 591 (N): C 176.269 176.269 176.832 -0.563 RESID 591 (N): CA 56.270 56.270 55.997 0.273 RESID 591 (N): CB 40.229 40.229 38.559 1.670 RESID 591 (N): H 8.354 8.354 8.978 -0.624 RESID 592 (D): N 118.670 118.670 117.736 0.934 RESID 592 (D): HA 4.482 4.482 4.612 -0.130 RESID 592 (D): C 175.204 175.204 177.841 -2.637 RESID 592 (D): CA 57.692 57.692 55.433 2.259 RESID 592 (D): CB 40.237 40.237 40.623 -0.386 RESID 592 (D): H 9.453 9.453 8.538 0.915 RESID 593 (E): N 120.467 120.467 118.420 2.047 RESID 593 (E): HA 4.679 4.679 4.146 0.533 RESID 593 (E): C 178.504 178.504 177.008 1.496 RESID 593 (E): CA 57.324 57.324 57.234 0.090 RESID 593 (E): CB 31.216 31.216 27.374 3.842 RESID 593 (E): H 8.265 8.265 8.859 -0.594 RESID 594 (T): N 111.250 111.250 110.222 1.028 RESID 594 (T): HA 4.895 4.895 4.529 0.366 RESID 594 (T): C 173.546 173.546 173.619 -0.073 RESID 594 (T): CA 62.349 62.349 63.547 -1.198 RESID 594 (T): CB 70.566 70.566 68.868 1.698 RESID 594 (T): H 8.849 8.849 8.042 0.807 RESID 595 (V): N 119.885 119.885 118.547 1.338 RESID 595 (V): HA 5.473 5.473 5.075 0.398 RESID 595 (V): C 174.332 174.332 174.387 -0.055 RESID 595 (V): CA 61.526 61.526 60.685 0.841 RESID 595 (V): CB 35.050 35.050 34.004 1.046 RESID 595 (V): H 7.606 7.606 7.353 0.253 RESID 596 (K): N 125.638 125.638 126.142 -0.504 RESID 596 (K): HA 4.633 4.633 4.631 0.002 RESID 596 (K): C 174.742 174.742 174.536 0.206 RESID 596 (K): CA 53.347 53.347 53.419 -0.072 RESID 596 (K): CB 37.385 37.385 36.347 1.038 RESID 596 (K): H 8.481 8.481 9.054 -0.573 RESID 597 (T): N 110.601 110.601 112.433 -1.832 RESID 597 (T): HA 5.306 5.306 5.283 0.023 RESID 597 (T): C 173.730 173.730 173.225 0.505 RESID 597 (T): CA 60.180 60.180 60.586 -0.406 RESID 597 (T): CB 71.976 71.976 71.958 0.018 RESID 597 (T): H 7.941 7.941 8.037 -0.096 RESID 598 (I): N 122.366 122.366 122.834 -0.468 RESID 598 (I): HA 3.787 3.787 3.901 -0.114 RESID 598 (I): C 174.183 174.183 174.159 0.024 RESID 598 (I): CA 60.706 60.706 59.929 0.777 RESID 598 (I): CB 41.595 41.595 40.453 1.142 RESID 598 (I): H 8.779 8.779 8.416 0.363 RESID 599 (R): N 125.661 125.661 126.069 -0.408 RESID 599 (R): HA 5.421 5.421 5.315 0.106 RESID 599 (R): C 175.780 175.780 175.374 0.406 RESID 599 (R): CA 54.413 54.413 54.829 -0.416 RESID 599 (R): CB 32.629 32.629 32.455 0.174 RESID 599 (R): H 8.086 8.086 8.392 -0.306 RESID 600 (V): N 121.446 121.446 124.783 -3.337 RESID 600 (V): HA 4.686 4.686 4.350 0.336 RESID 600 (V): C 174.641 174.641 174.709 -0.068 RESID 600 (V): CA 60.556 60.556 60.976 -0.420 RESID 600 (V): CB 36.179 36.179 34.545 1.634 RESID 600 (V): H 8.438 8.438 8.902 -0.464 RESID 601 (K): N 129.467 129.467 128.700 0.767 RESID 601 (K): HA 4.594 4.594 4.547 0.047 RESID 601 (K): C 174.488 174.488 175.833 -1.345 RESID 601 (K): CA 56.530 56.530 56.622 -0.092 RESID 601 (K): CB 33.186 33.186 33.272 -0.086 RESID 601 (K): H 9.522 9.522 8.667 0.855 RESID 602 (I): N 128.157 128.157 126.188 1.969 RESID 602 (I): HA 4.307 4.307 4.242 0.065 RESID 602 (I): C 176.545 176.545 175.752 0.793 RESID 602 (I): CA 58.680 58.680 58.674 0.006 RESID 602 (I): CB 37.293 37.293 37.844 -0.551 RESID 602 (I): H 8.358 8.358 8.476 -0.118 RESID 603 (V): N 130.657 130.657 124.434 6.223 RESID 603 (V): HA 3.880 3.880 4.142 -0.262 RESID 603 (V): CA 63.148 63.148 60.866 2.282 RESID 603 (V): CB 32.598 32.598 33.090 -0.492 RESID 603 (V): H 7.872 7.872 8.347 -0.475 RESID 604 (D): N 128.412 128.412 124.389 4.023 RESID 604 (D): HA 4.847 4.847 4.771 0.076 RESID 604 (D): CA 52.989 52.989 53.727 -0.739 RESID 604 (D): CB 40.805 40.805 42.328 -1.523 RESID 604 (D): H 8.756 8.756 8.374 0.382 RESID 611 (Q): N 118.441 118.441 122.876 -4.435 RESID 611 (Q): HA 4.395 4.395 4.436 -0.041 RESID 611 (Q): CA 57.887 57.887 56.053 1.833 RESID 611 (Q): CB 29.486 29.486 29.522 -0.036 RESID 611 (Q): H 8.153 8.153 8.465 -0.312 RESID 612 (E): N 123.091 123.091 124.562 -1.471 RESID 612 (E): HA 4.676 4.676 4.624 0.052 RESID 612 (E): C 174.635 174.635 174.625 0.010 RESID 612 (E): CA 54.730 54.730 54.817 -0.087 RESID 612 (E): CB 35.671 35.671 33.836 1.835 RESID 612 (E): H 7.741 7.741 8.155 -0.414 RESID 613 (N): N 116.331 116.331 121.888 -5.557 RESID 613 (N): HA 6.169 6.169 5.811 0.358 RESID 613 (N): C 174.069 174.069 173.352 0.717 RESID 613 (N): CA 50.206 50.206 52.779 -2.573 RESID 613 (N): CB 42.024 42.024 41.980 0.044 RESID 613 (N): H 8.548 8.548 8.860 -0.312 RESID 614 (F): N 116.925 116.925 121.797 -4.872 RESID 614 (F): HA 4.479 4.479 4.757 -0.278 RESID 614 (F): C 170.555 170.555 172.127 -1.572 RESID 614 (F): CA 56.790 56.790 56.553 0.237 RESID 614 (F): CB 40.697 40.697 41.700 -1.004 RESID 614 (F): H 8.598 8.598 8.893 -0.295 RESID 615 (F): N 115.300 115.300 114.284 1.016 RESID 615 (F): HA 5.791 5.791 5.266 0.525 RESID 615 (F): C 175.558 175.558 174.018 1.540 RESID 615 (F): CA 55.320 55.320 55.193 0.127 RESID 615 (F): CB 43.092 43.092 42.444 0.648 RESID 615 (F): H 9.388 9.388 8.752 0.636 RESID 616 (I): N 119.503 119.503 119.516 -0.013 RESID 616 (I): HA 4.714 4.714 5.149 -0.435 RESID 616 (I): C 173.969 173.969 174.847 -0.878 RESID 616 (I): CA 61.377 61.377 60.398 0.979 RESID 616 (I): CB 39.034 39.034 41.300 -2.266 RESID 616 (I): H 9.149 9.149 8.128 1.021 RESID 617 (A): N 129.111 129.111 129.276 -0.165 RESID 617 (A): HA 5.202 5.202 5.433 -0.231 RESID 617 (A): C 177.331 177.331 176.086 1.245 RESID 617 (A): CA 51.188 51.188 49.314 1.874 RESID 617 (A): CB 21.703 21.703 22.201 -0.498 RESID 617 (A): H 9.404 9.404 8.475 0.929 RESID 618 (L): N 121.556 121.556 120.976 0.580 RESID 618 (L): HA 5.166 5.166 4.829 0.337 RESID 618 (L): C 177.673 177.673 177.825 -0.152 RESID 618 (L): CA 54.179 54.179 54.531 -0.352 RESID 618 (L): CB 42.634 42.634 42.616 0.018 RESID 618 (L): H 8.062 8.062 8.027 0.035 RESID 619 (G): N 110.294 110.294 110.266 0.028 RESID 619 (G): C 171.055 171.055 173.796 -2.741 RESID 619 (G): CA 43.099 43.099 45.398 -2.299 RESID 619 (G): H 8.552 8.552 8.602 -0.050 RESID 620 (E): N 116.697 116.697 119.153 -2.456 RESID 620 (E): HA 4.305 4.305 4.710 -0.405 RESID 620 (E): CA 54.652 54.652 53.988 0.664 RESID 620 (E): CB 29.986 29.986 32.973 -2.987 RESID 620 (E): H 7.838 7.838 8.294 -0.456 RESID 621 (P): HA 4.591 4.591 4.597 -0.006 RESID 621 (P): C 175.934 175.934 175.782 0.152 RESID 621 (P): CA 62.137 62.137 62.597 -0.460 RESID 621 (P): CB 33.017 33.017 32.136 0.881 RESID 622 (K): N 121.759 121.759 121.401 0.358 RESID 622 (K): HA 4.661 4.661 4.775 -0.114 RESID 622 (K): CA 54.880 54.880 54.961 -0.081 RESID 622 (K): CB 34.923 34.923 36.847 -1.925 RESID 622 (K): H 9.062 9.062 8.995 0.067 RESID 623 (W): N 128.407 128.407 126.142 2.265 RESID 623 (W): HA 5.113 5.113 4.869 0.244 RESID 623 (W): CA 54.687 54.687 56.042 -1.355 RESID 623 (W): CB 30.678 30.678 29.689 0.989 RESID 623 (W): H 9.291 9.291 8.921 0.370 RESID 624 (M): N 125.886 125.886 127.167 -1.281 RESID 624 (M): HA 4.694 4.694 4.601 0.093 RESID 624 (M): CA 54.868 54.868 54.231 0.637 RESID 624 (M): CB 31.452 31.452 32.405 -0.953 RESID 624 (M): H 8.753 8.753 8.211 0.542 RESID 625 (E): N 119.478 119.478 122.415 -2.937 RESID 625 (E): HA 4.220 4.220 4.303 -0.083 RESID 625 (E): CA 56.041 56.041 56.620 -0.579 RESID 625 (E): CB 30.733 30.733 30.632 0.101 RESID 625 (E): H 7.328 7.328 8.032 -0.704 RESID 626 (R): HA 3.962 3.962 4.079 -0.117 RESID 626 (R): C 176.645 176.645 176.021 0.624 RESID 626 (R): CA 56.462 56.462 56.181 0.282 RESID 626 (R): CB 30.638 30.638 29.031 1.607 RESID 627 (G): N 108.692 108.692 111.332 -2.640 RESID 627 (G): C 174.095 174.095 174.016 0.079 RESID 627 (G): CA 45.483 45.483 44.976 0.507 RESID 627 (G): H 8.374 8.374 8.312 0.062 RESID 628 (I): N 118.767 118.767 119.636 -0.869 RESID 628 (I): HA 4.235 4.235 4.090 0.145 RESID 628 (I): C 176.136 176.136 174.715 1.421 RESID 628 (I): CA 60.878 60.878 62.585 -1.707 RESID 628 (I): CB 39.271 39.271 38.490 0.781 RESID 628 (I): H 7.798 7.798 8.545 -0.747 RESID 629 (S): N 119.432 119.432 123.788 -4.356 RESID 629 (S): HA 4.453 4.453 4.623 -0.170 RESID 629 (S): C 174.236 174.236 172.989 1.247 RESID 629 (S): CA 58.393 58.393 57.193 1.200 RESID 629 (S): CB 63.776 63.776 65.363 -1.587 RESID 629 (S): H 8.338 8.338 8.255 0.083 RESID 630 (E): N 123.280 123.280 121.601 1.679 RESID 630 (E): HA 4.349 4.349 4.501 -0.152 RESID 630 (E): C 176.323 176.323 175.887 0.436 RESID 630 (E): CA 56.538 56.538 56.486 0.052 RESID 630 (E): CB 30.468 30.468 30.218 0.250 RESID 630 (E): H 8.411 8.411 8.418 -0.007 RESID 631 (V): N 121.838 121.838 119.647 2.191 RESID 631 (V): HA 4.203 4.203 4.582 -0.379 RESID 631 (V): C 176.411 176.411 175.996 0.415 RESID 631 (V): CA 62.509 62.509 60.469 2.040 RESID 631 (V): CB 32.679 32.679 34.708 -2.029 RESID 631 (V): H 8.203 8.203 7.918 0.285 RESID 632 (T): N 116.733 116.733 113.370 3.363 RESID 632 (T): C 174.523 174.523 175.160 -0.637 RESID 632 (T): CA 61.638 61.638 62.945 -1.307 RESID 632 (T): CB 70.035 70.035 69.239 0.796 RESID 632 (T): H 8.286 8.286 8.137 0.149 RESID 633 (D): N 121.548 121.548 124.848 -3.300 RESID 633 (D): HA 4.610 4.610 4.696 -0.086 RESID 633 (D): C 175.472 175.472 175.819 -0.347 RESID 633 (D): CA 54.370 54.370 53.813 0.557 RESID 633 (D): CB 40.856 40.856 39.883 0.973 RESID 633 (D): H 8.355 8.355 8.474 -0.119 RESID 634 (R): N 118.365 118.365 125.003 -6.638 RESID 634 (R): HA 4.420 4.420 4.465 -0.045 RESID 634 (R): C 175.259 175.259 175.148 0.111 RESID 634 (R): CA 55.504 55.504 54.159 1.345 RESID 634 (R): CB 31.159 31.159 28.659 2.500 RESID 634 (R): H 7.767 7.767 8.043 -0.276 RESID 635 (K): N 121.629 121.629 122.582 -0.953 RESID 635 (K): HA 4.328 4.328 4.105 0.223 RESID 635 (K): C 176.757 176.757 175.422 1.335 RESID 635 (K): CA 56.207 56.207 57.516 -1.309 RESID 635 (K): CB 32.705 32.705 31.364 1.341 RESID 635 (K): H 8.315 8.315 7.708 0.607 RESID 636 (L): N 124.700 124.700 123.982 0.718 RESID 636 (L): HA 4.526 4.526 4.627 -0.101 RESID 636 (L): C 178.439 178.439 176.201 2.238 RESID 636 (L): CA 55.062 55.062 52.389 2.673 RESID 636 (L): CB 42.534 42.534 45.554 -3.020 RESID 636 (L): H 8.367 8.367 7.900 0.467 RESID 637 (T): N 114.124 114.124 115.103 -0.979 RESID 637 (T): HA 4.453 4.453 4.283 0.170 RESID 637 (T): C 175.386 175.386 176.260 -0.874 RESID 637 (T): CA 61.340 61.340 61.525 -0.185 RESID 637 (T): CB 70.821 70.821 70.203 0.618 RESID 637 (T): H 8.790 8.790 8.332 0.458 RESID 638 (V): N 120.499 120.499 123.963 -3.464 RESID 638 (V): HA 3.974 3.974 3.644 0.330 RESID 638 (V): C 178.076 178.076 177.837 0.239 RESID 638 (V): CA 65.198 65.198 65.913 -0.715 RESID 638 (V): CB 32.024 32.024 31.934 0.090 RESID 638 (V): H 8.434 8.434 8.621 -0.187 RESID 639 (E): N 120.927 120.927 118.680 2.247 RESID 639 (E): HA 4.177 4.177 3.959 0.218 RESID 639 (E): C 179.289 179.289 178.830 0.459 RESID 639 (E): CA 59.355 59.355 59.639 -0.284 RESID 639 (E): CB 29.356 29.356 29.224 0.132 RESID 639 (E): H 8.605 8.605 8.614 -0.009 RESID 640 (E): N 121.569 121.569 118.608 2.961 RESID 640 (E): HA 4.087 4.087 4.174 -0.087 RESID 640 (E): C 179.220 179.220 179.208 0.012 RESID 640 (E): CA 58.880 58.880 58.635 0.245 RESID 640 (E): CB 30.705 30.705 29.248 1.457 RESID 640 (E): H 8.030 8.030 7.897 0.133 RESID 641 (E): N 121.178 121.178 120.901 0.277 RESID 641 (E): HA 4.038 4.038 4.003 0.035 RESID 641 (E): C 179.216 179.216 178.494 0.722 RESID 641 (E): CA 59.503 59.503 60.073 -0.570 RESID 641 (E): CB 29.494 29.494 29.855 -0.361 RESID 641 (E): H 8.704 8.704 8.306 0.398 RESID 642 (E): N 120.728 120.728 117.908 2.820 RESID 642 (E): HA 4.193 4.193 4.279 -0.086 RESID 642 (E): C 178.111 178.111 178.839 -0.728 RESID 642 (E): CA 58.929 58.929 58.844 0.084 RESID 642 (E): CB 29.366 29.366 29.356 0.010 RESID 642 (E): H 8.115 8.115 7.658 0.457 RESID 643 (A): N 121.287 121.287 122.862 -1.575 RESID 643 (A): HA 4.078 4.078 4.077 0.001 RESID 643 (A): C 180.406 180.406 179.862 0.544 RESID 643 (A): CA 54.985 54.985 55.121 -0.136 RESID 643 (A): CB 18.126 18.126 18.352 -0.226 RESID 643 (A): H 7.934 7.934 8.338 -0.404 RESID 644 (K): N 119.267 119.267 118.583 0.684 RESID 644 (K): HA 4.077 4.077 4.154 -0.077 RESID 644 (K): C 177.962 177.962 178.512 -0.550 RESID 644 (K): CA 59.112 59.112 58.495 0.617 RESID 644 (K): CB 32.615 32.615 32.392 0.223 RESID 644 (K): H 7.976 7.976 8.134 -0.158 RESID 645 (R): N 119.852 119.852 120.477 -0.625 RESID 645 (R): HA 4.144 4.144 4.118 0.026 RESID 645 (R): C 179.120 179.120 178.997 0.123 RESID 645 (R): CA 59.061 59.061 59.475 -0.414 RESID 645 (R): CB 30.373 30.373 30.156 0.217 RESID 645 (R): H 7.858 7.858 7.497 0.361 RESID 646 (I): N 119.154 119.154 118.344 0.810 RESID 646 (I): HA 3.852 3.852 3.848 0.004 RESID 646 (I): C 178.465 178.465 177.579 0.886 RESID 646 (I): CA 63.897 63.897 65.133 -1.236 RESID 646 (I): CB 38.099 38.099 37.971 0.128 RESID 646 (I): H 8.062 8.062 8.617 -0.555 RESID 647 (A): N 123.362 123.362 122.061 1.301 RESID 647 (A): HA 4.250 4.250 4.342 -0.092 RESID 647 (A): C 179.661 179.661 179.281 0.380 RESID 647 (A): CA 54.612 54.612 54.770 -0.158 RESID 647 (A): CB 18.442 18.442 18.546 -0.104 RESID 647 (A): H 7.982 7.982 7.706 0.276 RESID 648 (E): N 116.558 116.558 116.296 0.262 RESID 648 (E): HA 4.255 4.255 4.299 -0.044 RESID 648 (E): C 178.120 178.120 178.243 -0.123 RESID 648 (E): CA 58.045 58.045 57.942 0.103 RESID 648 (E): CB 29.968 29.968 29.571 0.397 RESID 648 (E): H 8.003 8.003 8.176 -0.173 RESID 649 (M): N 118.063 118.063 117.122 0.941 RESID 649 (M): HA 4.341 4.341 4.373 -0.032 RESID 649 (M): C 177.201 177.201 177.695 -0.494 RESID 649 (M): CA 57.171 57.171 57.726 -0.555 RESID 649 (M): CB 32.859 32.859 33.553 -0.694 RESID 649 (M): H 7.891 7.891 7.727 0.164 RESID 650 (G): N 108.539 108.539 105.716 2.823 RESID 650 (G): C 171.582 171.582 173.895 -2.313 RESID 650 (G): CA 45.352 45.352 45.211 0.141 RESID 650 (G): H 8.101 8.101 8.034 0.067 RESID 651 (K): N 118.050 118.050 120.006 -1.956 RESID 651 (K): HA 3.474 3.474 4.191 -0.717 RESID 651 (K): CA 54.441 54.441 54.783 -0.342 RESID 651 (K): CB 31.510 31.510 31.627 -0.117 RESID 651 (K): H 6.851 6.851 7.882 -1.031 RESID 652 (P): HA 5.201 5.201 4.373 0.828 RESID 652 (P): C 176.376 176.376 175.926 0.450 RESID 652 (P): CA 62.151 62.151 62.394 -0.243 RESID 652 (P): CB 32.731 32.731 32.982 -0.251 RESID 653 (V): N 111.326 111.326 112.998 -1.672 RESID 653 (V): HA 4.733 4.733 4.539 0.194 RESID 653 (V): C 175.388 175.388 174.836 0.552 RESID 653 (V): CA 59.019 59.019 58.896 0.123 RESID 653 (V): CB 37.544 37.544 35.015 2.529 RESID 653 (V): H 8.045 8.045 7.748 0.297 RESID 654 (L): N 120.185 120.185 121.296 -1.111 RESID 654 (L): HA 5.003 5.003 4.777 0.226 RESID 654 (L): C 178.278 178.278 177.400 0.878 RESID 654 (L): CA 54.433 54.433 55.065 -0.632 RESID 654 (L): CB 43.171 43.171 42.629 0.542 RESID 654 (L): H 8.688 8.688 8.387 0.301 RESID 655 (G): N 108.421 108.421 108.660 -0.239 RESID 655 (G): C 174.170 174.170 173.974 0.196 RESID 655 (G): CA 44.245 44.245 44.727 -0.482 RESID 655 (G): H 8.834 8.834 8.260 0.574 RESID 656 (E): N 120.940 120.940 119.666 1.274 RESID 656 (E): HA 3.728 3.728 4.095 -0.367 RESID 656 (E): C 176.258 176.258 175.889 0.369 RESID 656 (E): CA 59.290 59.290 57.830 1.460 RESID 656 (E): CB 30.295 30.295 29.793 0.502 RESID 656 (E): H 8.744 8.744 8.460 0.284 RESID 657 (H): N 112.244 112.244 116.237 -3.993 RESID 657 (H): HA 5.674 5.674 4.960 0.714 RESID 657 (H): CA 51.066 51.066 53.331 -2.265 RESID 657 (H): CB 29.065 29.065 30.573 -1.508 RESID 657 (H): H 8.096 8.096 7.896 0.200 RESID 658 (P): HA 4.684 4.684 4.084 0.600 RESID 658 (P): C 174.343 174.343 174.914 -0.571 RESID 658 (P): CA 64.076 64.076 62.905 1.171 RESID 658 (P): CB 33.586 33.586 31.768 1.818 RESID 659 (K): N 120.271 120.271 117.403 2.868 RESID 659 (K): HA 5.418 5.418 5.207 0.211 RESID 659 (K): C 173.164 173.164 174.135 -0.971 RESID 659 (K): CA 55.458 55.458 55.154 0.304 RESID 659 (K): CB 35.868 35.868 36.235 -0.367 RESID 659 (K): H 7.689 7.689 7.170 0.519 RESID 660 (L): N 131.198 131.198 125.271 5.927 RESID 660 (L): HA 4.434 4.434 4.787 -0.353 RESID 660 (L): C 174.531 174.531 174.206 0.325 RESID 660 (L): CA 53.283 53.283 53.716 -0.433 RESID 660 (L): CB 44.075 44.075 45.423 -1.348 RESID 660 (L): H 8.955 8.955 8.753 0.202 RESID 661 (E): N 129.180 129.180 126.260 2.920 RESID 661 (E): HA 4.135 4.135 4.517 -0.382 RESID 661 (E): C 173.054 173.054 175.127 -2.073 RESID 661 (E): CA 55.017 55.017 55.684 -0.667 RESID 661 (E): CB 30.913 30.913 30.938 -0.025 RESID 661 (E): H 8.716 8.716 8.294 0.422 RESID 662 (V): N 129.019 129.019 125.703 3.316 RESID 662 (V): HA 3.987 3.987 4.780 -0.793 RESID 662 (V): C 174.338 174.338 174.523 -0.185 RESID 662 (V): CA 60.341 60.341 60.256 0.085 RESID 662 (V): CB 31.242 31.242 33.517 -2.275 RESID 662 (V): H 8.595 8.595 8.953 -0.358 RESID 663 (I): N 126.055 126.055 126.004 0.051 RESID 663 (I): HA 4.329 4.329 4.823 -0.494 RESID 663 (I): C 175.230 175.230 175.320 -0.090 RESID 663 (I): CA 59.644 59.644 58.469 1.175 RESID 663 (I): CB 38.628 38.628 40.452 -1.824 RESID 663 (I): H 8.497 8.497 8.265 0.232 RESID 664 (I): N 127.054 127.054 128.183 -1.129 RESID 664 (I): HA 4.337 4.337 4.767 -0.430 RESID 664 (I): CA 61.068 61.068 60.872 0.196 RESID 664 (I): CB 38.990 38.990 37.788 1.202 RESID 664 (I): H 9.081 9.081 8.763 0.318 RESID 670 (F): HA 4.542 4.542 4.170 0.372 RESID 670 (F): C 175.319 175.319 175.614 -0.295 RESID 670 (F): CA 57.841 57.841 58.530 -0.689 RESID 670 (F): CB 39.670 39.670 38.800 0.870 RESID 671 (K): N 123.906 123.906 120.789 3.117 RESID 671 (K): HA 4.322 4.322 4.008 0.314 RESID 671 (K): C 175.912 175.912 175.748 0.164 RESID 671 (K): CA 55.951 55.951 56.928 -0.977 RESID 671 (K): CB 33.449 33.449 31.444 2.006 RESID 671 (K): H 8.068 8.068 8.619 -0.551 RESID 672 (S): N 117.458 117.458 115.007 2.451 RESID 672 (S): HA 4.454 4.454 4.395 0.059 RESID 672 (S): C 174.757 174.757 175.584 -0.827 RESID 672 (S): CA 58.328 58.328 58.749 -0.421 RESID 672 (S): CB 63.949 63.949 63.917 0.032 RESID 672 (S): H 8.306 8.306 8.092 0.214 RESID 673 (T): N 115.639 115.639 116.716 -1.077 RESID 673 (T): HA 4.950 4.950 4.328 0.622 RESID 673 (T): C 174.420 174.420 174.026 0.394 RESID 673 (T): CA 61.652 61.652 62.351 -0.699 RESID 673 (T): CB 69.937 69.937 68.978 0.959 RESID 673 (T): H 8.113 8.113 8.409 -0.296 RESID 674 (V): N 120.957 120.957 119.018 1.939 RESID 674 (V): HA 4.225 4.225 4.629 -0.404 RESID 674 (V): C 174.979 174.979 173.702 1.277 RESID 674 (V): CA 62.169 62.169 60.344 1.825 RESID 674 (V): CB 32.937 32.937 35.007 -2.070 RESID 674 (V): H 8.087 8.087 7.520 0.567 N HA C CA CB H RESID 530 (G): -0.468 ----- -2.111 1.065 ----- -0.363 RESID 531 (I): 1.499 0.314 2.544 -1.897 -0.877 0.053 RESID 532 (F): 0.548 -0.153 0.526 1.199 -1.268 0.495 RESID 533 (T): 1.420 -0.248 -1.143 -0.437 -0.488 0.209 RESID 534 (F): 2.524 -0.099 1.839 5.389 -0.315 -0.275 RESID 535 (E): -0.405 -0.048 ----- -0.914 0.664 1.929 RESID 536 (C): -0.699 -0.582 ----- -2.136 10.975 -0.318 RESID 537 (D): -4.980 -0.172 ----- 1.357 0.404 -0.762 RESID 538 (T): 1.263 0.639 ----- 0.356 1.704 -0.147 RESID 539 (I): 2.691 0.011 ----- 0.289 0.698 0.108 RESID 540 (H): 1.180 -0.202 ----- -0.345 -2.483 -0.121 RESID 541 (V): -2.994 0.018 -0.466 -1.229 1.020 0.231 RESID 542 (S): 1.965 -0.442 1.073 0.927 -1.181 -0.076 RESID 543 (E): -0.394 -0.219 -2.379 -1.531 1.251 -0.297 RESID 544 (S): -6.060 0.088 -0.498 -2.995 0.814 0.007 RESID 545 (I): 1.424 0.111 -2.696 0.405 1.030 -0.021 RESID 546 (G): 4.274 ----- -0.224 -0.161 ----- 0.176 RESID 547 (V): 4.099 -0.270 0.680 0.500 -1.419 0.230 RESID 548 (M): 0.111 -0.276 -1.248 -0.548 0.363 0.115 RESID 549 (E): 2.110 -0.219 -0.155 0.569 -0.909 0.293 RESID 550 (V): 0.800 0.185 -0.228 -0.256 0.331 0.524 RESID 551 (K): -4.144 0.005 0.031 0.720 1.544 0.229 RESID 552 (V): -3.577 -0.824 -0.949 0.565 0.397 -0.131 RESID 553 (L): -2.541 -0.769 -1.622 1.264 -0.343 -0.618 RESID 554 (R): 2.579 -1.098 0.046 -0.803 0.683 0.116 RESID 555 (T): 1.761 0.387 -1.600 -1.386 1.095 0.721 RESID 556 (S): -5.221 -0.510 -1.478 2.203 ----- 0.077 RESID 557 (G): -0.123 ----- -2.125 1.121 ----- -0.580 RESID 558 (A): -2.466 0.342 -0.003 -1.579 2.137 0.587 RESID 559 (R): -2.273 -0.289 0.316 2.784 0.425 -0.139 RESID 560 (G): 1.184 ----- -0.199 0.088 ----- 0.697 RESID 561 (T): -1.131 0.402 0.561 -1.241 -0.969 0.322 RESID 562 (V): 2.168 -0.066 0.128 -0.889 0.336 0.053 RESID 563 (I): 1.291 0.165 1.474 -0.475 -2.077 -0.334 RESID 564 (V): 0.990 -0.162 ----- 0.231 0.368 0.487 RESID 565 (P): ----- -0.214 -0.970 0.072 0.938 ----- RESID 566 (F): -0.386 0.094 0.359 0.935 0.814 -0.010 RESID 567 (R): -0.251 0.216 0.086 0.594 0.523 -0.236 RESID 568 (T): -5.025 0.661 1.009 -1.762 1.679 0.110 RESID 569 (V): -5.059 0.082 1.768 0.883 2.280 0.106 RESID 570 (E): -1.555 0.152 1.069 3.367 0.777 0.280 RESID 571 (G): 1.407 ----- 0.847 0.637 ----- -0.728 RESID 572 (T): 1.972 -0.161 4.126 2.289 1.062 0.903 RESID 573 (A): -2.752 0.156 0.141 -0.959 -1.699 1.463 RESID 574 (K): 0.528 0.386 -0.437 -2.471 1.542 1.324 RESID 575 (G): 5.720 ----- 2.797 -1.217 ----- 2.150 RESID 576 (G): 3.528 ----- 0.391 0.885 ----- 1.056 RESID 577 (G): -5.958 ----- -0.692 -0.031 ----- -0.130 RESID 578 (E): 1.930 -0.091 -0.944 0.531 -2.297 -0.630 RESID 579 (D): -4.614 0.771 1.432 -0.363 0.511 1.102 RESID 580 (F): 3.372 -0.052 -0.697 1.212 -1.170 0.701 RESID 581 (E): -0.965 -0.420 -0.761 -0.467 -1.004 -0.415 RESID 582 (D): -2.373 -0.156 -0.217 0.549 0.183 -0.444 RESID 583 (A): -6.470 0.451 -1.362 0.775 2.300 -0.021 RESID 584 (Y): -1.521 -0.142 0.129 0.207 -0.359 0.484 RESID 585 (G): -0.441 ----- 0.135 0.632 ----- 0.151 RESID 586 (E): 0.062 -0.110 -0.382 0.189 -0.296 0.105 RESID 587 (L): 0.998 -0.204 -0.884 -0.357 0.015 0.199 RESID 588 (E): 0.495 0.296 -1.044 -1.424 0.743 -0.097 RESID 589 (F): 0.044 -0.176 0.402 -1.060 -1.980 -0.111 RESID 590 (K): -2.541 ----- -0.446 1.001 -1.286 0.709 RESID 591 (N): 0.407 0.134 -0.563 0.273 1.670 -0.624 RESID 592 (D): 0.934 -0.130 -2.637 2.259 -0.386 0.915 RESID 593 (E): 2.047 0.533 1.496 0.090 3.842 -0.594 RESID 594 (T): 1.028 0.366 -0.073 -1.198 1.698 0.807 RESID 595 (V): 1.338 0.398 -0.055 0.841 1.046 0.253 RESID 596 (K): -0.504 0.002 0.206 -0.072 1.038 -0.573 RESID 597 (T): -1.832 0.023 0.505 -0.406 0.018 -0.096 RESID 598 (I): -0.468 -0.114 0.024 0.777 1.142 0.363 RESID 599 (R): -0.408 0.106 0.406 -0.416 0.174 -0.306 RESID 600 (V): -3.337 0.336 -0.068 -0.420 1.634 -0.464 RESID 601 (K): 0.767 0.047 -1.345 -0.092 -0.086 0.855 RESID 602 (I): 1.969 0.065 0.793 0.006 -0.551 -0.118 RESID 603 (V): 6.223 -0.262 ----- 2.282 -0.492 -0.475 RESID 604 (D): 4.023 0.076 ----- -0.739 -1.523 0.382 RESID 611 (Q): -4.435 -0.041 ----- 1.833 -0.036 -0.312 RESID 612 (E): -1.471 0.052 0.010 -0.087 1.835 -0.414 RESID 613 (N): -5.557 0.358 0.717 -2.573 0.044 -0.312 RESID 614 (F): -4.872 -0.278 -1.572 0.237 -1.004 -0.295 RESID 615 (F): 1.016 0.525 1.540 0.127 0.648 0.636 RESID 616 (I): -0.013 -0.435 -0.878 0.979 -2.266 1.021 RESID 617 (A): -0.165 -0.231 1.245 1.874 -0.498 0.929 RESID 618 (L): 0.580 0.337 -0.152 -0.352 0.018 0.035 RESID 619 (G): 0.028 ----- -2.741 -2.299 ----- -0.050 RESID 620 (E): -2.456 -0.405 ----- 0.664 -2.987 -0.456 RESID 621 (P): ----- -0.006 0.152 -0.460 0.881 ----- RESID 622 (K): 0.358 -0.114 ----- -0.081 -1.925 0.067 RESID 623 (W): 2.265 0.244 ----- -1.355 0.989 0.370 RESID 624 (M): -1.281 0.093 ----- 0.637 -0.953 0.542 RESID 625 (E): -2.937 -0.083 ----- -0.579 0.101 -0.704 RESID 626 (R): ----- -0.117 0.624 0.282 1.607 ----- RESID 627 (G): -2.640 ----- 0.079 0.507 ----- 0.062 RESID 628 (I): -0.869 0.145 1.421 -1.707 0.781 -0.747 RESID 629 (S): -4.356 -0.170 1.247 1.200 -1.587 0.083 RESID 630 (E): 1.679 -0.152 0.436 0.052 0.250 -0.007 RESID 631 (V): 2.191 -0.379 0.415 2.040 -2.029 0.285 RESID 632 (T): 3.363 ----- -0.637 -1.307 0.796 0.149 RESID 633 (D): -3.300 -0.086 -0.347 0.557 0.973 -0.119 RESID 634 (R): -6.638 -0.045 0.111 1.345 2.500 -0.276 RESID 635 (K): -0.953 0.223 1.335 -1.309 1.341 0.607 RESID 636 (L): 0.718 -0.101 2.238 2.673 -3.020 0.467 RESID 637 (T): -0.979 0.170 -0.874 -0.185 0.618 0.458 RESID 638 (V): -3.464 0.330 0.239 -0.715 0.090 -0.187 RESID 639 (E): 2.247 0.218 0.459 -0.284 0.132 -0.009 RESID 640 (E): 2.961 -0.087 0.012 0.245 1.457 0.133 RESID 641 (E): 0.277 0.035 0.722 -0.570 -0.361 0.398 RESID 642 (E): 2.820 -0.086 -0.728 0.084 0.010 0.457 RESID 643 (A): -1.575 0.001 0.544 -0.136 -0.226 -0.404 RESID 644 (K): 0.684 -0.077 -0.550 0.617 0.223 -0.158 RESID 645 (R): -0.625 0.026 0.123 -0.414 0.217 0.361 RESID 646 (I): 0.810 0.004 0.886 -1.236 0.128 -0.555 RESID 647 (A): 1.301 -0.092 0.380 -0.158 -0.104 0.276 RESID 648 (E): 0.262 -0.044 -0.123 0.103 0.397 -0.173 RESID 649 (M): 0.941 -0.032 -0.494 -0.555 -0.694 0.164 RESID 650 (G): 2.823 ----- -2.313 0.141 ----- 0.067 RESID 651 (K): -1.956 -0.717 ----- -0.342 -0.117 -1.031 RESID 652 (P): ----- 0.828 0.450 -0.243 -0.251 ----- RESID 653 (V): -1.672 0.194 0.552 0.123 2.529 0.297 RESID 654 (L): -1.111 0.226 0.878 -0.632 0.542 0.301 RESID 655 (G): -0.239 ----- 0.196 -0.482 ----- 0.574 RESID 656 (E): 1.274 -0.367 0.369 1.460 0.502 0.284 RESID 657 (H): -3.993 0.714 ----- -2.265 -1.508 0.200 RESID 658 (P): ----- 0.600 -0.571 1.171 1.818 ----- RESID 659 (K): 2.868 0.211 -0.971 0.304 -0.367 0.519 RESID 660 (L): 5.927 -0.353 0.325 -0.433 -1.348 0.202 RESID 661 (E): 2.920 -0.382 -2.073 -0.667 -0.025 0.422 RESID 662 (V): 3.316 -0.793 -0.185 0.085 -2.275 -0.358 RESID 663 (I): 0.051 -0.494 -0.090 1.175 -1.824 0.232 RESID 664 (I): -1.129 -0.430 ----- 0.196 1.202 0.318 RESID 670 (F): ----- 0.372 -0.295 -0.689 0.870 ----- RESID 671 (K): 3.117 0.314 0.164 -0.977 2.006 -0.551 RESID 672 (S): 2.451 0.059 -0.827 -0.421 0.032 0.214 RESID 673 (T): -1.077 0.622 0.394 -0.699 0.959 -0.296 RESID 674 (V): 1.939 -0.404 1.277 1.825 -2.070 0.567 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 129 Average Difference: 0.114 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 146 Average Difference: 0.016 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 116 Average Difference: 0.019 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 135 Average Difference: -0.085 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.619 ppm Count: 121 Average Difference: -0.198 +/- 1.613 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 129 Average Difference: -0.131 +/- 0.524 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 126.554 -1.448 RESID 529 (A): HA 4.490 4.490 4.376 0.114 RESID 529 (A): CA 53.394 53.394 51.744 1.650 RESID 529 (A): CB 19.131 19.131 19.511 -0.380 RESID 529 (A): H 8.245 8.245 7.363 0.882 RESID 530 (G): N 107.513 107.513 107.928 -0.415 RESID 530 (G): C 171.617 171.617 173.424 -1.807 RESID 530 (G): CA 44.529 44.529 44.357 0.172 RESID 530 (G): H 7.365 7.365 7.790 -0.425 RESID 531 (I): N 121.275 121.275 121.772 -0.497 RESID 531 (I): HA 4.672 4.672 4.489 0.183 RESID 531 (I): C 177.630 177.630 175.337 2.293 RESID 531 (I): CA 60.320 60.320 61.572 -1.252 RESID 531 (I): CB 37.838 37.838 38.903 -1.065 RESID 531 (I): H 8.100 8.100 7.814 0.286 RESID 532 (F): N 126.918 126.918 125.856 1.062 RESID 532 (F): HA 5.333 5.333 5.475 -0.142 RESID 532 (F): C 175.636 175.636 175.221 0.415 RESID 532 (F): CA 57.659 57.659 56.570 1.089 RESID 532 (F): CB 41.159 41.159 42.224 -1.065 RESID 532 (F): H 8.857 8.857 8.162 0.695 RESID 533 (T): N 117.502 117.502 115.310 2.192 RESID 533 (T): HA 4.521 4.521 4.781 -0.260 RESID 533 (T): C 171.776 171.776 172.981 -1.205 RESID 533 (T): CA 60.237 60.237 60.848 -0.611 RESID 533 (T): CB 70.660 70.660 71.264 -0.604 RESID 533 (T): H 8.896 8.896 8.930 -0.034 RESID 534 (F): N 123.348 123.348 121.141 2.207 RESID 534 (F): HA 5.256 5.256 5.377 -0.121 RESID 534 (F): C 178.264 178.264 176.524 1.740 RESID 534 (F): CA 60.092 60.092 54.548 5.544 RESID 534 (F): CB 40.134 40.134 40.383 -0.249 RESID 534 (F): H 8.700 8.700 8.940 -0.240 RESID 535 (E): N 119.865 119.865 120.407 -0.542 RESID 535 (E): HA 4.183 4.183 4.114 0.069 RESID 535 (E): CA 59.084 59.084 59.423 -0.340 RESID 535 (E): CB 31.337 31.337 30.397 0.940 RESID 535 (E): H 10.409 10.409 8.720 1.689 RESID 536 (C): N 112.803 112.803 114.989 -2.186 RESID 536 (C): HA 4.034 4.034 4.559 -0.525 RESID 536 (C): CA 54.827 54.827 56.584 -1.757 RESID 536 (C): CB 42.197 42.197 31.020 11.177 RESID 536 (C): H 7.573 7.573 7.743 -0.170 RESID 537 (D): N 111.845 111.845 119.178 -7.333 RESID 537 (D): HA 4.854 4.854 4.729 0.125 RESID 537 (D): CA 55.291 55.291 55.029 0.262 RESID 537 (D): CB 42.321 42.321 42.237 0.084 RESID 537 (D): H 7.842 7.842 8.331 -0.489 RESID 538 (T): N 116.258 116.258 114.490 1.768 RESID 538 (T): HA 5.499 5.499 5.118 0.381 RESID 538 (T): CA 61.435 61.435 61.436 -0.001 RESID 538 (T): CB 72.869 72.869 71.297 1.572 RESID 538 (T): H 7.267 7.267 7.364 -0.097 RESID 539 (I): N 124.508 124.508 123.442 1.066 RESID 539 (I): HA 4.598 4.598 4.684 -0.086 RESID 539 (I): CA 59.533 59.533 58.711 0.822 RESID 539 (I): CB 42.799 42.799 42.258 0.541 RESID 539 (I): H 8.999 8.999 8.944 0.055 RESID 540 (H): N 124.190 124.190 126.317 -2.127 RESID 540 (H): HA 5.411 5.411 5.640 -0.229 RESID 540 (H): CA 54.368 54.368 55.039 -0.671 RESID 540 (H): CB 30.304 30.304 31.258 -0.954 RESID 540 (H): H 8.448 8.448 8.577 -0.129 RESID 541 (V): N 117.397 117.397 120.805 -3.408 RESID 541 (V): HA 4.675 4.675 4.786 -0.111 RESID 541 (V): C 173.626 173.626 174.819 -1.193 RESID 541 (V): CA 58.740 58.740 59.851 -1.111 RESID 541 (V): CB 36.067 36.067 35.174 0.893 RESID 541 (V): H 9.251 9.251 9.101 0.150 RESID 542 (S): N 116.666 116.666 115.818 0.848 RESID 542 (S): HA 4.462 4.462 4.807 -0.345 RESID 542 (S): C 176.302 176.302 175.196 1.106 RESID 542 (S): CA 57.219 57.219 57.319 -0.100 RESID 542 (S): CB 63.946 63.946 65.665 -1.719 RESID 542 (S): H 8.264 8.264 8.531 -0.267 RESID 543 (E): N 125.811 125.811 122.220 3.591 RESID 543 (E): HA 3.840 3.840 4.078 -0.238 RESID 543 (E): C 175.878 175.878 178.197 -2.319 RESID 543 (E): CA 58.136 58.136 59.192 -1.056 RESID 543 (E): CB 30.006 30.006 28.966 1.040 RESID 543 (E): H 8.699 8.699 9.031 -0.332 RESID 544 (S): N 108.983 108.983 115.402 -6.419 RESID 544 (S): HA 4.362 4.362 4.269 0.093 RESID 544 (S): C 175.049 175.049 175.424 -0.375 RESID 544 (S): CA 57.579 57.579 60.572 -2.993 RESID 544 (S): CB 63.680 63.680 62.279 1.401 RESID 544 (S): H 7.884 7.884 8.492 -0.608 RESID 545 (I): N 121.625 121.625 121.013 0.612 RESID 545 (I): HA 3.970 3.970 3.917 0.053 RESID 545 (I): C 174.330 174.330 176.948 -2.618 RESID 545 (I): CA 63.143 63.143 62.787 0.356 RESID 545 (I): CB 39.126 39.126 38.139 0.987 RESID 545 (I): H 7.560 7.560 7.510 0.050 RESID 546 (G): N 112.886 112.886 108.840 4.046 RESID 546 (G): C 172.439 172.439 172.582 -0.143 RESID 546 (G): CA 46.135 46.135 46.052 0.083 RESID 546 (G): H 8.632 8.632 8.360 0.272 RESID 547 (V): N 125.744 125.744 121.306 4.438 RESID 547 (V): HA 4.495 4.495 4.736 -0.241 RESID 547 (V): C 175.111 175.111 174.214 0.897 RESID 547 (V): CA 61.410 61.410 60.423 0.987 RESID 547 (V): CB 33.597 33.597 34.377 -0.780 RESID 547 (V): H 7.926 7.926 7.738 0.188 RESID 548 (M): N 127.617 127.617 127.156 0.461 RESID 548 (M): HA 4.572 4.572 4.829 -0.257 RESID 548 (M): C 173.606 173.606 174.567 -0.961 RESID 548 (M): CA 54.344 54.344 54.824 -0.480 RESID 548 (M): CB 35.116 35.116 34.707 0.409 RESID 548 (M): H 9.067 9.067 8.997 0.070 RESID 549 (E): N 123.813 123.813 121.591 2.222 RESID 549 (E): HA 5.275 5.275 5.504 -0.229 RESID 549 (E): C 175.567 175.567 175.775 -0.208 RESID 549 (E): CA 55.009 55.009 54.466 0.543 RESID 549 (E): CB 32.791 32.791 33.847 -1.056 RESID 549 (E): H 8.456 8.456 8.190 0.266 RESID 550 (V): N 120.851 120.851 121.065 -0.214 RESID 550 (V): HA 4.574 4.574 4.389 0.185 RESID 550 (V): C 174.302 174.302 174.246 0.056 RESID 550 (V): CA 59.507 59.507 59.706 -0.199 RESID 550 (V): CB 35.123 35.123 34.517 0.606 RESID 550 (V): H 8.906 8.906 8.505 0.401 RESID 551 (K): N 121.748 121.748 126.194 -4.446 RESID 551 (K): HA 4.705 4.705 4.677 0.028 RESID 551 (K): C 175.710 175.710 176.018 -0.308 RESID 551 (K): CA 56.476 56.476 55.068 1.409 RESID 551 (K): CB 34.874 34.874 33.019 1.855 RESID 551 (K): H 8.570 8.570 8.422 0.148 RESID 552 (V): N 121.485 121.485 125.256 -3.771 RESID 552 (V): HA 4.013 4.013 4.705 -0.692 RESID 552 (V): C 174.213 174.213 174.871 -0.658 RESID 552 (V): CA 62.624 62.624 61.864 0.760 RESID 552 (V): CB 33.168 33.168 32.559 0.609 RESID 552 (V): H 8.920 8.920 8.979 -0.059 RESID 553 (L): N 125.296 125.296 127.700 -2.404 RESID 553 (L): HA 4.882 4.882 5.018 -0.136 RESID 553 (L): C 174.656 174.656 176.058 -1.402 RESID 553 (L): CA 53.946 53.946 52.793 1.153 RESID 553 (L): CB 43.713 43.713 43.888 -0.175 RESID 553 (L): H 8.844 8.844 9.263 -0.419 RESID 554 (R): N 122.811 122.811 120.418 2.393 RESID 554 (R): HA 3.797 3.797 5.081 -1.284 RESID 554 (R): C 175.732 175.732 175.464 0.268 RESID 554 (R): CA 53.663 53.663 53.864 -0.201 RESID 554 (R): CB 33.848 33.848 32.702 1.147 RESID 554 (R): H 8.135 8.135 8.406 -0.271 RESID 555 (T): N 118.980 118.980 116.529 2.451 RESID 555 (T): HA 4.679 4.679 4.284 0.395 RESID 555 (T): C 174.418 174.418 176.375 -1.957 RESID 555 (T): CA 60.086 60.086 62.133 -2.047 RESID 555 (T): CB 71.330 71.330 69.822 1.508 RESID 555 (T): H 8.911 8.911 8.216 0.695 RESID 556 (S): N 112.158 112.158 117.196 -5.038 RESID 556 (S): HA 3.751 3.751 4.352 -0.601 RESID 556 (S): C 174.080 174.080 174.364 -0.284 RESID 556 (S): CA 62.080 62.080 59.239 2.841 RESID 556 (S): H 8.661 8.661 8.663 -0.002 RESID 557 (G): N 108.479 108.479 108.672 -0.193 RESID 557 (G): C 171.501 171.501 173.055 -1.554 RESID 557 (G): CA 45.598 45.598 44.372 1.226 RESID 557 (G): H 7.715 7.715 7.941 -0.226 RESID 558 (A): N 121.977 121.977 123.192 -1.215 RESID 558 (A): HA 4.567 4.567 4.238 0.329 RESID 558 (A): C 176.241 176.241 177.207 -0.966 RESID 558 (A): CA 49.870 49.870 52.643 -2.773 RESID 558 (A): CB 19.889 19.889 18.802 1.087 RESID 558 (A): H 8.037 8.037 7.771 0.266 RESID 559 (R): N 119.461 119.461 126.141 -6.680 RESID 559 (R): HA 4.445 4.445 4.629 -0.184 RESID 559 (R): C 176.962 176.962 175.894 1.068 RESID 559 (R): CA 56.574 56.574 54.548 2.026 RESID 559 (R): CB 30.524 30.524 30.213 0.311 RESID 559 (R): H 8.056 8.056 8.384 -0.328 RESID 560 (G): N 114.916 114.916 112.593 2.323 RESID 560 (G): C 173.239 173.239 172.850 0.389 RESID 560 (G): CA 44.755 44.755 44.690 0.065 RESID 560 (G): H 9.305 9.305 8.505 0.800 RESID 561 (T): N 116.156 116.156 117.304 -1.148 RESID 561 (T): HA 5.802 5.802 5.292 0.510 RESID 561 (T): C 174.797 174.797 174.193 0.604 RESID 561 (T): CA 61.473 61.473 62.793 -1.320 RESID 561 (T): CB 69.910 69.910 70.939 -1.029 RESID 561 (T): H 8.751 8.751 8.347 0.404 RESID 562 (V): N 128.765 128.765 126.319 2.446 RESID 562 (V): HA 4.983 4.983 5.034 -0.051 RESID 562 (V): C 174.086 174.086 173.787 0.299 RESID 562 (V): CA 60.297 60.297 61.064 -0.767 RESID 562 (V): CB 36.488 36.488 36.013 0.475 RESID 562 (V): H 9.577 9.577 9.544 0.033 RESID 563 (I): N 126.678 126.678 126.894 -0.216 RESID 563 (I): HA 5.269 5.269 5.141 0.128 RESID 563 (I): C 175.626 175.626 173.957 1.669 RESID 563 (I): CA 58.481 58.481 59.182 -0.701 RESID 563 (I): CB 39.476 39.476 41.666 -2.190 RESID 563 (I): H 8.845 8.845 9.237 -0.392 RESID 564 (V): N 127.918 127.918 127.350 0.568 RESID 564 (V): HA 4.415 4.415 4.643 -0.228 RESID 564 (V): CA 59.018 59.018 58.688 0.331 RESID 564 (V): CB 34.655 34.655 34.056 0.599 RESID 564 (V): H 9.327 9.327 9.028 0.299 RESID 565 (P): HA 5.206 5.206 5.347 -0.141 RESID 565 (P): C 175.686 175.686 176.614 -0.928 RESID 565 (P): CA 62.115 62.115 62.189 -0.074 RESID 565 (P): CB 33.384 33.384 32.584 0.800 RESID 566 (F): N 115.589 115.589 115.812 -0.223 RESID 566 (F): HA 5.837 5.837 5.656 0.181 RESID 566 (F): C 173.985 173.985 173.586 0.399 RESID 566 (F): CA 56.602 56.602 55.668 0.934 RESID 566 (F): CB 44.080 44.080 43.252 0.828 RESID 566 (F): H 8.494 8.494 8.716 -0.222 RESID 567 (R): N 115.601 115.601 116.254 -0.653 RESID 567 (R): HA 5.486 5.486 5.094 0.392 RESID 567 (R): C 175.280 175.280 174.658 0.622 RESID 567 (R): CA 55.483 55.483 54.960 0.523 RESID 567 (R): CB 33.484 33.484 32.466 1.018 RESID 567 (R): H 8.608 8.608 8.635 -0.027 RESID 568 (T): N 111.816 111.816 117.001 -5.185 RESID 568 (T): HA 5.511 5.511 4.811 0.700 RESID 568 (T): C 175.407 175.407 174.257 1.150 RESID 568 (T): CA 60.831 60.831 62.354 -1.523 RESID 568 (T): CB 71.329 71.329 69.551 1.778 RESID 568 (T): H 8.488 8.488 8.477 0.011 RESID 569 (V): N 122.594 122.594 127.426 -4.832 RESID 569 (V): HA 4.484 4.484 4.399 0.085 RESID 569 (V): C 176.060 176.060 174.207 1.853 RESID 569 (V): CA 61.574 61.574 60.631 0.943 RESID 569 (V): CB 36.252 36.252 34.721 1.531 RESID 569 (V): H 9.386 9.386 9.283 0.103 RESID 570 (E): N 125.308 125.308 126.395 -1.087 RESID 570 (E): HA 4.530 4.530 4.364 0.166 RESID 570 (E): C 176.554 176.554 175.405 1.149 RESID 570 (E): CA 58.796 58.796 55.285 3.511 RESID 570 (E): CB 30.491 30.491 29.861 0.630 RESID 570 (E): H 9.057 9.057 8.670 0.387 RESID 571 (G): N 112.019 112.019 110.206 1.813 RESID 571 (G): C 175.080 175.080 174.108 0.972 RESID 571 (G): CA 46.187 46.187 45.441 0.746 RESID 571 (G): H 7.712 7.712 8.210 -0.498 RESID 572 (T): N 119.895 119.895 117.545 2.350 RESID 572 (T): HA 4.365 4.365 4.559 -0.194 RESID 572 (T): C 176.824 176.824 172.729 4.095 RESID 572 (T): CA 63.722 63.722 61.183 2.539 RESID 572 (T): CB 69.515 69.515 68.797 0.718 RESID 572 (T): H 8.959 8.959 8.041 0.918 RESID 573 (A): N 125.682 125.682 129.064 -3.382 RESID 573 (A): HA 4.755 4.755 5.005 -0.250 RESID 573 (A): C 176.378 176.378 175.776 0.602 RESID 573 (A): CA 51.093 51.093 51.693 -0.600 RESID 573 (A): CB 19.157 19.157 21.722 -2.565 RESID 573 (A): H 9.537 9.537 8.467 1.070 RESID 574 (K): N 121.739 121.739 120.408 1.331 RESID 574 (K): HA 4.536 4.536 4.359 0.177 RESID 574 (K): C 176.900 176.900 177.471 -0.571 RESID 574 (K): CA 53.714 53.714 55.097 -1.383 RESID 574 (K): CB 34.079 34.079 32.957 1.122 RESID 574 (K): H 9.681 9.681 9.022 0.659 RESID 575 (G): N 112.121 112.121 106.440 5.681 RESID 575 (G): C 177.301 177.301 174.920 2.381 RESID 575 (G): CA 42.909 42.909 43.960 -1.051 RESID 575 (G): H 9.328 9.328 7.068 2.260 RESID 576 (G): N 111.344 111.344 109.114 2.230 RESID 576 (G): C 175.524 175.524 174.603 0.921 RESID 576 (G): CA 46.970 46.970 46.207 0.763 RESID 576 (G): H 9.250 9.250 8.276 0.974 RESID 577 (G): N 104.364 104.364 110.535 -6.171 RESID 577 (G): C 173.186 173.186 173.956 -0.770 RESID 577 (G): CA 44.785 44.785 44.878 -0.093 RESID 577 (G): H 7.980 7.980 8.100 -0.120 RESID 578 (E): N 121.636 121.636 119.435 2.201 RESID 578 (E): HA 4.221 4.221 4.281 -0.060 RESID 578 (E): C 175.506 175.506 176.529 -1.023 RESID 578 (E): CA 58.572 58.572 58.038 0.534 RESID 578 (E): CB 28.251 28.251 30.580 -2.329 RESID 578 (E): H 7.230 7.230 7.789 -0.559 RESID 579 (D): N 111.867 111.867 116.018 -4.151 RESID 579 (D): HA 5.384 5.384 4.681 0.703 RESID 579 (D): C 176.690 176.690 175.009 1.681 RESID 579 (D): CA 55.157 55.157 55.032 0.125 RESID 579 (D): CB 42.846 42.846 42.864 -0.018 RESID 579 (D): H 8.645 8.645 7.904 0.741 RESID 580 (F): N 116.532 116.532 112.693 3.839 RESID 580 (F): HA 4.996 4.996 5.053 -0.057 RESID 580 (F): C 173.037 173.037 173.452 -0.415 RESID 580 (F): CA 56.284 56.284 54.782 1.502 RESID 580 (F): CB 40.029 40.029 41.086 -1.057 RESID 580 (F): H 7.630 7.630 6.770 0.860 RESID 581 (E): N 119.916 119.916 120.180 -0.264 RESID 581 (E): HA 4.256 4.256 4.746 -0.490 RESID 581 (E): C 175.507 175.507 176.744 -1.237 RESID 581 (E): CA 55.237 55.237 55.327 -0.090 RESID 581 (E): CB 30.264 30.264 31.695 -1.431 RESID 581 (E): H 8.297 8.297 8.712 -0.415 RESID 582 (D): N 124.005 124.005 125.408 -1.403 RESID 582 (D): HA 4.473 4.473 4.704 -0.231 RESID 582 (D): C 175.392 175.392 175.546 -0.154 RESID 582 (D): CA 55.604 55.604 55.268 0.336 RESID 582 (D): CB 41.622 41.622 40.142 1.480 RESID 582 (D): H 8.353 8.353 8.702 -0.349 RESID 583 (A): N 124.597 124.597 127.837 -3.240 RESID 583 (A): HA 4.913 4.913 4.631 0.282 RESID 583 (A): C 174.334 174.334 175.592 -1.258 RESID 583 (A): CA 51.847 51.847 51.402 0.445 RESID 583 (A): CB 22.199 22.199 20.002 2.197 RESID 583 (A): H 8.657 8.657 8.223 0.434 RESID 584 (Y): N 118.797 118.797 119.496 -0.699 RESID 584 (Y): HA 4.750 4.750 4.698 0.052 RESID 584 (Y): C 174.440 174.440 174.182 0.258 RESID 584 (Y): CA 55.517 55.517 55.478 0.039 RESID 584 (Y): CB 40.191 40.191 40.706 -0.514 RESID 584 (Y): H 7.913 7.913 7.384 0.529 RESID 585 (G): N 107.684 107.684 107.953 -0.269 RESID 585 (G): C 171.312 171.312 171.201 0.111 RESID 585 (G): CA 45.414 45.414 44.685 0.729 RESID 585 (G): H 7.101 7.101 6.986 0.115 RESID 586 (E): N 119.311 119.311 119.391 -0.080 RESID 586 (E): HA 4.858 4.858 4.858 0.000 RESID 586 (E): C 175.356 175.356 175.691 -0.335 RESID 586 (E): CA 55.158 55.158 55.074 0.084 RESID 586 (E): CB 33.022 33.022 32.959 0.063 RESID 586 (E): H 8.472 8.472 8.369 0.103 RESID 587 (L): N 124.179 124.179 123.252 0.927 RESID 587 (L): HA 4.603 4.603 4.708 -0.105 RESID 587 (L): C 175.087 175.087 175.591 -0.504 RESID 587 (L): CA 53.343 53.343 53.639 -0.296 RESID 587 (L): CB 44.581 44.581 44.832 -0.251 RESID 587 (L): H 8.963 8.963 8.595 0.368 RESID 588 (E): N 125.384 125.384 124.663 0.721 RESID 588 (E): HA 4.860 4.860 4.495 0.365 RESID 588 (E): C 174.493 174.493 174.926 -0.433 RESID 588 (E): CA 55.222 55.222 56.050 -0.828 RESID 588 (E): CB 31.439 31.439 30.735 0.704 RESID 588 (E): H 8.740 8.740 8.751 -0.011 RESID 589 (F): N 127.941 127.941 126.103 1.838 RESID 589 (F): HA 4.750 4.750 5.115 -0.365 RESID 589 (F): C 175.073 175.073 175.188 -0.115 RESID 589 (F): CA 56.483 56.483 56.894 -0.411 RESID 589 (F): CB 39.888 39.888 40.854 -0.966 RESID 589 (F): H 9.476 9.476 9.451 0.025 RESID 590 (K): N 121.653 121.653 123.762 -2.109 RESID 590 (K): C 176.871 176.871 175.955 0.916 RESID 590 (K): CA 55.738 55.738 54.973 0.765 RESID 590 (K): CB 33.296 33.296 34.217 -0.921 RESID 590 (K): H 9.276 9.276 8.588 0.688 RESID 591 (N): N 120.637 120.637 117.822 2.815 RESID 591 (N): HA 4.721 4.721 4.405 0.316 RESID 591 (N): C 176.269 176.269 176.925 -0.656 RESID 591 (N): CA 56.270 56.270 56.225 0.045 RESID 591 (N): CB 40.229 40.229 38.695 1.534 RESID 591 (N): H 8.354 8.354 8.997 -0.643 RESID 592 (D): N 118.670 118.670 119.838 -1.168 RESID 592 (D): HA 4.482 4.482 4.566 -0.084 RESID 592 (D): C 175.204 175.204 177.286 -2.082 RESID 592 (D): CA 57.692 57.692 55.949 1.743 RESID 592 (D): CB 40.237 40.237 40.626 -0.389 RESID 592 (D): H 9.453 9.453 8.662 0.791 RESID 593 (E): N 120.467 120.467 118.035 2.432 RESID 593 (E): HA 4.679 4.679 4.208 0.471 RESID 593 (E): C 178.504 178.504 176.540 1.964 RESID 593 (E): CA 57.324 57.324 57.137 0.187 RESID 593 (E): CB 31.216 31.216 28.115 3.101 RESID 593 (E): H 8.265 8.265 8.797 -0.532 RESID 594 (T): N 111.250 111.250 111.164 0.086 RESID 594 (T): HA 4.895 4.895 4.618 0.277 RESID 594 (T): C 173.546 173.546 173.905 -0.359 RESID 594 (T): CA 62.349 62.349 63.420 -1.071 RESID 594 (T): CB 70.566 70.566 68.890 1.676 RESID 594 (T): H 8.849 8.849 7.886 0.963 RESID 595 (V): N 119.885 119.885 119.392 0.493 RESID 595 (V): HA 5.473 5.473 4.912 0.561 RESID 595 (V): C 174.332 174.332 174.699 -0.367 RESID 595 (V): CA 61.526 61.526 61.130 0.396 RESID 595 (V): CB 35.050 35.050 33.334 1.716 RESID 595 (V): H 7.606 7.606 7.529 0.077 RESID 596 (K): N 125.638 125.638 127.840 -2.202 RESID 596 (K): HA 4.633 4.633 4.747 -0.114 RESID 596 (K): C 174.742 174.742 174.122 0.620 RESID 596 (K): CA 53.347 53.347 53.958 -0.611 RESID 596 (K): CB 37.385 37.385 36.699 0.686 RESID 596 (K): H 8.481 8.481 8.694 -0.213 RESID 597 (T): N 110.601 110.601 112.086 -1.485 RESID 597 (T): HA 5.306 5.306 5.340 -0.034 RESID 597 (T): C 173.730 173.730 173.398 0.332 RESID 597 (T): CA 60.180 60.180 60.036 0.144 RESID 597 (T): CB 71.976 71.976 72.175 -0.199 RESID 597 (T): H 7.941 7.941 8.021 -0.080 RESID 598 (I): N 122.366 122.366 123.020 -0.654 RESID 598 (I): HA 3.787 3.787 3.863 -0.076 RESID 598 (I): C 174.183 174.183 174.449 -0.266 RESID 598 (I): CA 60.706 60.706 59.866 0.840 RESID 598 (I): CB 41.595 41.595 40.364 1.232 RESID 598 (I): H 8.779 8.779 8.630 0.149 RESID 599 (R): N 125.661 125.661 126.350 -0.689 RESID 599 (R): HA 5.421 5.421 5.295 0.126 RESID 599 (R): C 175.780 175.780 175.339 0.441 RESID 599 (R): CA 54.413 54.413 54.814 -0.401 RESID 599 (R): CB 32.629 32.629 32.563 0.066 RESID 599 (R): H 8.086 8.086 8.372 -0.286 RESID 600 (V): N 121.446 121.446 124.371 -2.925 RESID 600 (V): HA 4.686 4.686 4.357 0.329 RESID 600 (V): C 174.641 174.641 174.799 -0.158 RESID 600 (V): CA 60.556 60.556 60.893 -0.337 RESID 600 (V): CB 36.179 36.179 34.790 1.389 RESID 600 (V): H 8.438 8.438 8.988 -0.550 RESID 601 (K): N 129.467 129.467 128.507 0.960 RESID 601 (K): HA 4.594 4.594 4.517 0.077 RESID 601 (K): C 174.488 174.488 175.815 -1.327 RESID 601 (K): CA 56.530 56.530 56.946 -0.416 RESID 601 (K): CB 33.186 33.186 33.242 -0.056 RESID 601 (K): H 9.522 9.522 8.695 0.827 RESID 602 (I): N 128.157 128.157 126.249 1.908 RESID 602 (I): HA 4.307 4.307 4.264 0.043 RESID 602 (I): C 176.545 176.545 175.709 0.836 RESID 602 (I): CA 58.680 58.680 58.242 0.438 RESID 602 (I): CB 37.293 37.293 37.532 -0.239 RESID 602 (I): H 8.358 8.358 8.463 -0.105 RESID 603 (V): N 130.657 130.657 126.346 4.311 RESID 603 (V): HA 3.880 3.880 4.074 -0.194 RESID 603 (V): CA 63.148 63.148 61.367 1.781 RESID 603 (V): CB 32.598 32.598 32.958 -0.360 RESID 603 (V): H 7.872 7.872 8.263 -0.391 RESID 604 (D): N 128.412 128.412 125.210 3.202 RESID 604 (D): HA 4.847 4.847 4.713 0.134 RESID 604 (D): CA 52.989 52.989 53.370 -0.381 RESID 604 (D): CB 40.805 40.805 41.696 -0.890 RESID 604 (D): H 8.756 8.756 8.377 0.379 RESID 611 (Q): N 118.441 118.441 125.174 -6.733 RESID 611 (Q): HA 4.395 4.395 4.489 -0.094 RESID 611 (Q): CA 57.887 57.887 55.947 1.940 RESID 611 (Q): CB 29.486 29.486 29.408 0.078 RESID 611 (Q): H 8.153 8.153 8.468 -0.315 RESID 612 (E): N 123.091 123.091 125.592 -2.501 RESID 612 (E): HA 4.676 4.676 4.643 0.033 RESID 612 (E): C 174.635 174.635 174.456 0.179 RESID 612 (E): CA 54.730 54.730 54.835 -0.105 RESID 612 (E): CB 35.671 35.671 33.922 1.748 RESID 612 (E): H 7.741 7.741 8.536 -0.795 RESID 613 (N): N 116.331 116.331 120.854 -4.523 RESID 613 (N): HA 6.169 6.169 5.699 0.470 RESID 613 (N): C 174.069 174.069 173.314 0.755 RESID 613 (N): CA 50.206 50.206 52.790 -2.584 RESID 613 (N): CB 42.024 42.024 42.365 -0.341 RESID 613 (N): H 8.548 8.548 8.926 -0.378 RESID 614 (F): N 116.925 116.925 120.094 -3.169 RESID 614 (F): HA 4.479 4.479 4.617 -0.138 RESID 614 (F): C 170.555 170.555 172.311 -1.756 RESID 614 (F): CA 56.790 56.790 56.550 0.240 RESID 614 (F): CB 40.697 40.697 41.573 -0.876 RESID 614 (F): H 8.598 8.598 8.533 0.065 RESID 615 (F): N 115.300 115.300 113.608 1.692 RESID 615 (F): HA 5.791 5.791 5.240 0.551 RESID 615 (F): C 175.558 175.558 173.855 1.703 RESID 615 (F): CA 55.320 55.320 55.504 -0.184 RESID 615 (F): CB 43.092 43.092 42.345 0.747 RESID 615 (F): H 9.388 9.388 8.832 0.556 RESID 616 (I): N 119.503 119.503 119.621 -0.118 RESID 616 (I): HA 4.714 4.714 5.181 -0.467 RESID 616 (I): C 173.969 173.969 174.844 -0.875 RESID 616 (I): CA 61.377 61.377 60.413 0.964 RESID 616 (I): CB 39.034 39.034 41.550 -2.517 RESID 616 (I): H 9.149 9.149 8.135 1.014 RESID 617 (A): N 129.111 129.111 129.759 -0.648 RESID 617 (A): HA 5.202 5.202 5.356 -0.154 RESID 617 (A): C 177.331 177.331 176.384 0.947 RESID 617 (A): CA 51.188 51.188 49.664 1.524 RESID 617 (A): CB 21.703 21.703 21.891 -0.188 RESID 617 (A): H 9.404 9.404 8.412 0.992 RESID 618 (L): N 121.556 121.556 120.898 0.658 RESID 618 (L): HA 5.166 5.166 4.761 0.405 RESID 618 (L): C 177.673 177.673 178.314 -0.641 RESID 618 (L): CA 54.179 54.179 54.046 0.133 RESID 618 (L): CB 42.634 42.634 41.185 1.449 RESID 618 (L): H 8.062 8.062 7.891 0.171 RESID 619 (G): N 110.294 110.294 110.241 0.053 RESID 619 (G): C 171.055 171.055 173.456 -2.401 RESID 619 (G): CA 43.099 43.099 45.870 -2.771 RESID 619 (G): H 8.552 8.552 8.696 -0.144 RESID 620 (E): N 116.697 116.697 117.758 -1.061 RESID 620 (E): HA 4.305 4.305 4.638 -0.333 RESID 620 (E): CA 54.652 54.652 53.226 1.426 RESID 620 (E): CB 29.986 29.986 31.307 -1.321 RESID 620 (E): H 7.838 7.838 7.968 -0.130 RESID 621 (P): HA 4.591 4.591 4.584 0.007 RESID 621 (P): C 175.934 175.934 176.097 -0.163 RESID 621 (P): CA 62.137 62.137 62.550 -0.413 RESID 621 (P): CB 33.017 33.017 32.182 0.835 RESID 622 (K): N 121.759 121.759 123.161 -1.402 RESID 622 (K): HA 4.661 4.661 4.744 -0.083 RESID 622 (K): CA 54.880 54.880 54.972 -0.092 RESID 622 (K): CB 34.923 34.923 36.284 -1.361 RESID 622 (K): H 9.062 9.062 9.052 0.010 RESID 623 (W): N 128.407 128.407 126.212 2.195 RESID 623 (W): HA 5.113 5.113 4.782 0.331 RESID 623 (W): CA 54.687 54.687 56.099 -1.412 RESID 623 (W): CB 30.678 30.678 29.757 0.921 RESID 623 (W): H 9.291 9.291 8.977 0.314 RESID 624 (M): N 125.886 125.886 126.533 -0.647 RESID 624 (M): HA 4.694 4.694 4.602 0.092 RESID 624 (M): CA 54.868 54.868 54.180 0.688 RESID 624 (M): CB 31.452 31.452 32.957 -1.505 RESID 624 (M): H 8.753 8.753 8.119 0.634 RESID 625 (E): N 119.478 119.478 124.656 -5.178 RESID 625 (E): HA 4.220 4.220 4.316 -0.096 RESID 625 (E): CA 56.041 56.041 56.288 -0.248 RESID 625 (E): CB 30.733 30.733 31.135 -0.402 RESID 625 (E): H 7.328 7.328 8.256 -0.928 RESID 626 (R): HA 3.962 3.962 4.114 -0.152 RESID 626 (R): C 176.645 176.645 176.362 0.283 RESID 626 (R): CA 56.462 56.462 56.129 0.333 RESID 626 (R): CB 30.638 30.638 29.529 1.109 RESID 627 (G): N 108.692 108.692 110.655 -1.963 RESID 627 (G): C 174.095 174.095 174.683 -0.588 RESID 627 (G): CA 45.483 45.483 45.132 0.351 RESID 627 (G): H 8.374 8.374 8.310 0.064 RESID 628 (I): N 118.767 118.767 118.905 -0.138 RESID 628 (I): HA 4.235 4.235 4.071 0.164 RESID 628 (I): C 176.136 176.136 174.703 1.433 RESID 628 (I): CA 60.878 60.878 62.689 -1.811 RESID 628 (I): CB 39.271 39.271 38.541 0.730 RESID 628 (I): H 7.798 7.798 8.460 -0.662 RESID 629 (S): N 119.432 119.432 123.001 -3.569 RESID 629 (S): HA 4.453 4.453 4.651 -0.198 RESID 629 (S): C 174.236 174.236 172.550 1.686 RESID 629 (S): CA 58.393 58.393 57.287 1.106 RESID 629 (S): CB 63.776 63.776 65.740 -1.964 RESID 629 (S): H 8.338 8.338 8.096 0.242 RESID 630 (E): N 123.280 123.280 121.568 1.712 RESID 630 (E): HA 4.349 4.349 4.452 -0.103 RESID 630 (E): C 176.323 176.323 175.375 0.948 RESID 630 (E): CA 56.538 56.538 55.839 0.699 RESID 630 (E): CB 30.468 30.468 30.497 -0.028 RESID 630 (E): H 8.411 8.411 8.476 -0.065 RESID 631 (V): N 121.838 121.838 120.860 0.978 RESID 631 (V): HA 4.203 4.203 4.313 -0.110 RESID 631 (V): C 176.411 176.411 174.939 1.472 RESID 631 (V): CA 62.509 62.509 61.767 0.742 RESID 631 (V): CB 32.679 32.679 34.831 -2.152 RESID 631 (V): H 8.203 8.203 7.931 0.272 RESID 632 (T): N 116.733 116.733 118.870 -2.137 RESID 632 (T): C 174.523 174.523 174.621 -0.098 RESID 632 (T): CA 61.638 61.638 62.209 -0.571 RESID 632 (T): CB 70.035 70.035 69.034 1.001 RESID 632 (T): H 8.286 8.286 8.533 -0.247 RESID 633 (D): N 121.548 121.548 120.678 0.870 RESID 633 (D): HA 4.610 4.610 4.556 0.054 RESID 633 (D): C 175.472 175.472 176.984 -1.512 RESID 633 (D): CA 54.370 54.370 54.701 -0.331 RESID 633 (D): CB 40.856 40.856 40.509 0.347 RESID 633 (D): H 8.355 8.355 8.343 0.012 RESID 634 (R): N 118.365 118.365 120.923 -2.558 RESID 634 (R): HA 4.420 4.420 4.340 0.080 RESID 634 (R): C 175.259 175.259 175.278 -0.019 RESID 634 (R): CA 55.504 55.504 55.186 0.318 RESID 634 (R): CB 31.159 31.159 28.267 2.892 RESID 634 (R): H 7.767 7.767 8.011 -0.244 RESID 635 (K): N 121.629 121.629 123.264 -1.635 RESID 635 (K): HA 4.328 4.328 4.270 0.058 RESID 635 (K): C 176.757 176.757 175.696 1.061 RESID 635 (K): CA 56.207 56.207 56.953 -0.746 RESID 635 (K): CB 32.705 32.705 32.804 -0.099 RESID 635 (K): H 8.315 8.315 7.816 0.499 RESID 636 (L): N 124.700 124.700 125.245 -0.545 RESID 636 (L): HA 4.526 4.526 4.683 -0.157 RESID 636 (L): C 178.439 178.439 176.617 1.822 RESID 636 (L): CA 55.062 55.062 52.672 2.390 RESID 636 (L): CB 42.534 42.534 44.683 -2.149 RESID 636 (L): H 8.367 8.367 8.051 0.316 RESID 637 (T): N 114.124 114.124 114.570 -0.446 RESID 637 (T): HA 4.453 4.453 4.346 0.107 RESID 637 (T): C 175.386 175.386 175.721 -0.335 RESID 637 (T): CA 61.340 61.340 62.305 -0.965 RESID 637 (T): CB 70.821 70.821 69.713 1.108 RESID 637 (T): H 8.790 8.790 8.131 0.659 RESID 638 (V): N 120.499 120.499 121.658 -1.159 RESID 638 (V): HA 3.974 3.974 3.847 0.127 RESID 638 (V): C 178.076 178.076 176.988 1.088 RESID 638 (V): CA 65.198 65.198 65.096 0.102 RESID 638 (V): CB 32.024 32.024 32.013 0.011 RESID 638 (V): H 8.434 8.434 8.504 -0.070 RESID 639 (E): N 120.927 120.927 120.417 0.510 RESID 639 (E): HA 4.177 4.177 4.014 0.163 RESID 639 (E): C 179.289 179.289 178.761 0.528 RESID 639 (E): CA 59.355 59.355 60.184 -0.829 RESID 639 (E): CB 29.356 29.356 28.929 0.427 RESID 639 (E): H 8.605 8.605 8.579 0.026 RESID 640 (E): N 121.569 121.569 118.723 2.846 RESID 640 (E): HA 4.087 4.087 4.104 -0.017 RESID 640 (E): C 179.220 179.220 179.355 -0.135 RESID 640 (E): CA 58.880 58.880 59.209 -0.329 RESID 640 (E): CB 30.705 30.705 28.947 1.758 RESID 640 (E): H 8.030 8.030 7.914 0.116 RESID 641 (E): N 121.178 121.178 119.175 2.003 RESID 641 (E): HA 4.038 4.038 4.021 0.017 RESID 641 (E): C 179.216 179.216 178.646 0.570 RESID 641 (E): CA 59.503 59.503 59.804 -0.301 RESID 641 (E): CB 29.494 29.494 29.784 -0.290 RESID 641 (E): H 8.704 8.704 8.105 0.599 RESID 642 (E): N 120.728 120.728 118.669 2.059 RESID 642 (E): HA 4.193 4.193 4.180 0.013 RESID 642 (E): C 178.111 178.111 178.495 -0.384 RESID 642 (E): CA 58.929 58.929 58.768 0.161 RESID 642 (E): CB 29.366 29.366 29.301 0.065 RESID 642 (E): H 8.115 8.115 7.670 0.445 RESID 643 (A): N 121.287 121.287 123.182 -1.895 RESID 643 (A): HA 4.078 4.078 4.032 0.046 RESID 643 (A): C 180.406 180.406 179.732 0.674 RESID 643 (A): CA 54.985 54.985 55.224 -0.239 RESID 643 (A): CB 18.126 18.126 18.254 -0.128 RESID 643 (A): H 7.934 7.934 8.589 -0.655 RESID 644 (K): N 119.267 119.267 118.373 0.894 RESID 644 (K): HA 4.077 4.077 4.037 0.040 RESID 644 (K): C 177.962 177.962 178.474 -0.512 RESID 644 (K): CA 59.112 59.112 59.317 -0.205 RESID 644 (K): CB 32.615 32.615 32.400 0.215 RESID 644 (K): H 7.976 7.976 8.158 -0.182 RESID 645 (R): N 119.852 119.852 120.058 -0.206 RESID 645 (R): HA 4.144 4.144 4.028 0.116 RESID 645 (R): C 179.120 179.120 178.714 0.406 RESID 645 (R): CA 59.061 59.061 59.454 -0.393 RESID 645 (R): CB 30.373 30.373 29.966 0.407 RESID 645 (R): H 7.858 7.858 7.547 0.311 RESID 646 (I): N 119.154 119.154 118.960 0.194 RESID 646 (I): HA 3.852 3.852 3.711 0.141 RESID 646 (I): C 178.465 178.465 177.609 0.856 RESID 646 (I): CA 63.897 63.897 64.945 -1.048 RESID 646 (I): CB 38.099 38.099 37.842 0.257 RESID 646 (I): H 8.062 8.062 8.506 -0.444 RESID 647 (A): N 123.362 123.362 121.774 1.588 RESID 647 (A): HA 4.250 4.250 3.951 0.299 RESID 647 (A): C 179.661 179.661 179.421 0.240 RESID 647 (A): CA 54.612 54.612 55.051 -0.439 RESID 647 (A): CB 18.442 18.442 18.152 0.290 RESID 647 (A): H 7.982 7.982 7.884 0.098 RESID 648 (E): N 116.558 116.558 116.003 0.555 RESID 648 (E): HA 4.255 4.255 4.300 -0.045 RESID 648 (E): C 178.120 178.120 178.261 -0.141 RESID 648 (E): CA 58.045 58.045 57.770 0.275 RESID 648 (E): CB 29.968 29.968 29.482 0.486 RESID 648 (E): H 8.003 8.003 8.073 -0.070 RESID 649 (M): N 118.063 118.063 117.435 0.628 RESID 649 (M): HA 4.341 4.341 4.352 -0.011 RESID 649 (M): C 177.201 177.201 177.593 -0.392 RESID 649 (M): CA 57.171 57.171 57.754 -0.583 RESID 649 (M): CB 32.859 32.859 33.489 -0.630 RESID 649 (M): H 7.891 7.891 7.664 0.227 RESID 650 (G): N 108.539 108.539 105.491 3.048 RESID 650 (G): C 171.582 171.582 173.947 -2.365 RESID 650 (G): CA 45.352 45.352 45.624 -0.272 RESID 650 (G): H 8.101 8.101 7.853 0.248 RESID 651 (K): N 118.050 118.050 120.452 -2.402 RESID 651 (K): HA 3.474 3.474 4.239 -0.765 RESID 651 (K): CA 54.441 54.441 55.553 -1.112 RESID 651 (K): CB 31.510 31.510 32.147 -0.637 RESID 651 (K): H 6.851 6.851 8.076 -1.225 RESID 652 (P): HA 5.201 5.201 4.429 0.772 RESID 652 (P): C 176.376 176.376 176.060 0.316 RESID 652 (P): CA 62.151 62.151 62.425 -0.274 RESID 652 (P): CB 32.731 32.731 32.382 0.349 RESID 653 (V): N 111.326 111.326 113.475 -2.149 RESID 653 (V): HA 4.733 4.733 4.413 0.320 RESID 653 (V): C 175.388 175.388 174.974 0.414 RESID 653 (V): CA 59.019 59.019 59.201 -0.182 RESID 653 (V): CB 37.544 37.544 34.092 3.452 RESID 653 (V): H 8.045 8.045 8.104 -0.059 RESID 654 (L): N 120.185 120.185 120.539 -0.354 RESID 654 (L): HA 5.003 5.003 4.514 0.489 RESID 654 (L): C 178.278 178.278 177.632 0.646 RESID 654 (L): CA 54.433 54.433 54.800 -0.367 RESID 654 (L): CB 43.171 43.171 41.650 1.521 RESID 654 (L): H 8.688 8.688 8.395 0.293 RESID 655 (G): N 108.421 108.421 109.707 -1.286 RESID 655 (G): C 174.170 174.170 174.221 -0.051 RESID 655 (G): CA 44.245 44.245 44.616 -0.371 RESID 655 (G): H 8.834 8.834 8.010 0.824 RESID 656 (E): N 120.940 120.940 119.488 1.452 RESID 656 (E): HA 3.728 3.728 4.030 -0.302 RESID 656 (E): C 176.258 176.258 175.837 0.421 RESID 656 (E): CA 59.290 59.290 57.884 1.406 RESID 656 (E): CB 30.295 30.295 29.751 0.544 RESID 656 (E): H 8.744 8.744 8.428 0.316 RESID 657 (H): N 112.244 112.244 115.916 -3.672 RESID 657 (H): HA 5.674 5.674 4.991 0.683 RESID 657 (H): CA 51.066 51.066 53.108 -2.042 RESID 657 (H): CB 29.065 29.065 30.081 -1.016 RESID 657 (H): H 8.096 8.096 8.026 0.070 RESID 658 (P): HA 4.684 4.684 4.119 0.565 RESID 658 (P): C 174.343 174.343 174.835 -0.492 RESID 658 (P): CA 64.076 64.076 62.823 1.253 RESID 658 (P): CB 33.586 33.586 30.791 2.795 RESID 659 (K): N 120.271 120.271 117.213 3.058 RESID 659 (K): HA 5.418 5.418 4.966 0.452 RESID 659 (K): C 173.164 173.164 174.250 -1.086 RESID 659 (K): CA 55.458 55.458 55.329 0.129 RESID 659 (K): CB 35.868 35.868 36.443 -0.575 RESID 659 (K): H 7.689 7.689 6.939 0.750 RESID 660 (L): N 131.198 131.198 123.993 7.205 RESID 660 (L): HA 4.434 4.434 4.842 -0.408 RESID 660 (L): C 174.531 174.531 174.127 0.404 RESID 660 (L): CA 53.283 53.283 54.055 -0.772 RESID 660 (L): CB 44.075 44.075 46.198 -2.123 RESID 660 (L): H 8.955 8.955 8.536 0.419 RESID 661 (E): N 129.180 129.180 126.290 2.890 RESID 661 (E): HA 4.135 4.135 4.874 -0.739 RESID 661 (E): C 173.054 173.054 175.049 -1.995 RESID 661 (E): CA 55.017 55.017 55.028 -0.011 RESID 661 (E): CB 30.913 30.913 31.786 -0.873 RESID 661 (E): H 8.716 8.716 8.555 0.161 RESID 662 (V): N 129.019 129.019 124.592 4.427 RESID 662 (V): HA 3.987 3.987 5.193 -1.206 RESID 662 (V): C 174.338 174.338 173.984 0.354 RESID 662 (V): CA 60.341 60.341 59.302 1.039 RESID 662 (V): CB 31.242 31.242 33.828 -2.586 RESID 662 (V): H 8.595 8.595 9.059 -0.464 RESID 663 (I): N 126.055 126.055 126.221 -0.166 RESID 663 (I): HA 4.329 4.329 4.785 -0.456 RESID 663 (I): C 175.230 175.230 175.172 0.058 RESID 663 (I): CA 59.644 59.644 58.750 0.894 RESID 663 (I): CB 38.628 38.628 40.800 -2.172 RESID 663 (I): H 8.497 8.497 8.230 0.267 RESID 664 (I): N 127.054 127.054 127.832 -0.778 RESID 664 (I): HA 4.337 4.337 4.814 -0.477 RESID 664 (I): CA 61.068 61.068 61.361 -0.293 RESID 664 (I): CB 38.990 38.990 38.310 0.680 RESID 664 (I): H 9.081 9.081 8.979 0.102 RESID 670 (F): HA 4.542 4.542 4.708 -0.166 RESID 670 (F): C 175.319 175.319 175.307 0.012 RESID 670 (F): CA 57.841 57.841 56.122 1.719 RESID 670 (F): CB 39.670 39.670 37.914 1.756 RESID 671 (K): N 123.906 123.906 124.428 -0.522 RESID 671 (K): HA 4.322 4.322 4.244 0.078 RESID 671 (K): C 175.912 175.912 176.431 -0.519 RESID 671 (K): CA 55.951 55.951 56.499 -0.548 RESID 671 (K): CB 33.449 33.449 32.598 0.851 RESID 671 (K): H 8.068 8.068 7.709 0.359 RESID 672 (S): N 117.458 117.458 121.321 -3.863 RESID 672 (S): HA 4.454 4.454 4.671 -0.217 RESID 672 (S): C 174.757 174.757 174.159 0.598 RESID 672 (S): CA 58.328 58.328 58.341 -0.013 RESID 672 (S): CB 63.949 63.949 64.144 -0.195 RESID 672 (S): H 8.306 8.306 8.569 -0.263 RESID 673 (T): N 115.639 115.639 114.107 1.532 RESID 673 (T): HA 4.950 4.950 4.796 0.154 RESID 673 (T): C 174.420 174.420 173.493 0.927 RESID 673 (T): CA 61.652 61.652 61.304 0.348 RESID 673 (T): CB 69.937 69.937 70.040 -0.103 RESID 673 (T): H 8.113 8.113 8.315 -0.202 RESID 674 (V): N 120.957 120.957 118.619 2.338 RESID 674 (V): HA 4.225 4.225 4.895 -0.670 RESID 674 (V): C 174.979 174.979 174.338 0.641 RESID 674 (V): CA 62.169 62.169 61.628 0.541 RESID 674 (V): CB 32.937 32.937 34.526 -1.589 RESID 674 (V): H 8.087 8.087 8.835 -0.748 N HA C CA CB H RESID 530 (G): -0.415 ----- -1.807 0.172 ----- -0.425 RESID 531 (I): -0.497 0.183 2.293 -1.252 -1.065 0.286 RESID 532 (F): 1.062 -0.142 0.415 1.089 -1.065 0.695 RESID 533 (T): 2.192 -0.260 -1.205 -0.611 -0.604 -0.034 RESID 534 (F): 2.207 -0.121 1.740 5.544 -0.249 -0.240 RESID 535 (E): -0.542 0.069 ----- -0.340 0.940 1.689 RESID 536 (C): -2.186 -0.525 ----- -1.757 11.177 -0.170 RESID 537 (D): -7.333 0.125 ----- 0.262 0.084 -0.489 RESID 538 (T): 1.768 0.381 ----- -0.001 1.572 -0.097 RESID 539 (I): 1.066 -0.086 ----- 0.822 0.541 0.055 RESID 540 (H): -2.127 -0.229 ----- -0.671 -0.954 -0.129 RESID 541 (V): -3.408 -0.111 -1.193 -1.111 0.893 0.150 RESID 542 (S): 0.848 -0.345 1.106 -0.100 -1.719 -0.267 RESID 543 (E): 3.591 -0.238 -2.319 -1.056 1.040 -0.332 RESID 544 (S): -6.419 0.093 -0.375 -2.993 1.401 -0.608 RESID 545 (I): 0.612 0.053 -2.618 0.356 0.987 0.050 RESID 546 (G): 4.046 ----- -0.143 0.083 ----- 0.272 RESID 547 (V): 4.438 -0.241 0.897 0.987 -0.780 0.188 RESID 548 (M): 0.461 -0.257 -0.961 -0.480 0.409 0.070 RESID 549 (E): 2.222 -0.229 -0.208 0.543 -1.056 0.266 RESID 550 (V): -0.214 0.185 0.056 -0.199 0.606 0.401 RESID 551 (K): -4.446 0.028 -0.308 1.409 1.855 0.148 RESID 552 (V): -3.771 -0.692 -0.658 0.760 0.609 -0.059 RESID 553 (L): -2.404 -0.136 -1.402 1.153 -0.175 -0.419 RESID 554 (R): 2.393 -1.284 0.268 -0.201 1.147 -0.271 RESID 555 (T): 2.451 0.395 -1.957 -2.047 1.508 0.695 RESID 556 (S): -5.038 -0.601 -0.284 2.841 ----- -0.002 RESID 557 (G): -0.193 ----- -1.554 1.226 ----- -0.226 RESID 558 (A): -1.215 0.329 -0.966 -2.773 1.087 0.266 RESID 559 (R): -6.680 -0.184 1.068 2.026 0.311 -0.328 RESID 560 (G): 2.323 ----- 0.389 0.065 ----- 0.800 RESID 561 (T): -1.148 0.510 0.604 -1.320 -1.029 0.404 RESID 562 (V): 2.446 -0.051 0.299 -0.767 0.475 0.033 RESID 563 (I): -0.216 0.128 1.669 -0.701 -2.190 -0.392 RESID 564 (V): 0.568 -0.228 ----- 0.331 0.599 0.299 RESID 565 (P): ----- -0.141 -0.928 -0.074 0.800 ----- RESID 566 (F): -0.223 0.181 0.399 0.934 0.828 -0.222 RESID 567 (R): -0.653 0.392 0.622 0.523 1.018 -0.027 RESID 568 (T): -5.185 0.700 1.150 -1.523 1.778 0.011 RESID 569 (V): -4.832 0.085 1.853 0.943 1.531 0.103 RESID 570 (E): -1.087 0.166 1.149 3.511 0.630 0.387 RESID 571 (G): 1.813 ----- 0.972 0.746 ----- -0.498 RESID 572 (T): 2.350 -0.194 4.095 2.539 0.718 0.918 RESID 573 (A): -3.382 -0.250 0.602 -0.600 -2.565 1.070 RESID 574 (K): 1.331 0.177 -0.571 -1.383 1.122 0.659 RESID 575 (G): 5.681 ----- 2.381 -1.051 ----- 2.260 RESID 576 (G): 2.230 ----- 0.921 0.763 ----- 0.974 RESID 577 (G): -6.171 ----- -0.770 -0.093 ----- -0.120 RESID 578 (E): 2.201 -0.060 -1.023 0.534 -2.329 -0.559 RESID 579 (D): -4.151 0.703 1.681 0.125 -0.018 0.741 RESID 580 (F): 3.839 -0.057 -0.415 1.502 -1.057 0.860 RESID 581 (E): -0.264 -0.490 -1.237 -0.090 -1.431 -0.415 RESID 582 (D): -1.403 -0.231 -0.154 0.336 1.480 -0.349 RESID 583 (A): -3.240 0.282 -1.258 0.445 2.197 0.434 RESID 584 (Y): -0.699 0.052 0.258 0.039 -0.514 0.529 RESID 585 (G): -0.269 ----- 0.111 0.729 ----- 0.115 RESID 586 (E): -0.080 0.000 -0.335 0.084 0.063 0.103 RESID 587 (L): 0.927 -0.105 -0.504 -0.296 -0.251 0.368 RESID 588 (E): 0.721 0.365 -0.433 -0.828 0.704 -0.011 RESID 589 (F): 1.838 -0.365 -0.115 -0.411 -0.966 0.025 RESID 590 (K): -2.109 ----- 0.916 0.765 -0.921 0.688 RESID 591 (N): 2.815 0.316 -0.656 0.045 1.534 -0.643 RESID 592 (D): -1.168 -0.084 -2.082 1.743 -0.389 0.791 RESID 593 (E): 2.432 0.471 1.964 0.187 3.101 -0.532 RESID 594 (T): 0.086 0.277 -0.359 -1.071 1.676 0.963 RESID 595 (V): 0.493 0.561 -0.367 0.396 1.716 0.077 RESID 596 (K): -2.202 -0.114 0.620 -0.611 0.686 -0.213 RESID 597 (T): -1.485 -0.034 0.332 0.144 -0.199 -0.080 RESID 598 (I): -0.654 -0.076 -0.266 0.840 1.232 0.149 RESID 599 (R): -0.689 0.126 0.441 -0.401 0.066 -0.286 RESID 600 (V): -2.925 0.329 -0.158 -0.337 1.389 -0.550 RESID 601 (K): 0.960 0.077 -1.327 -0.416 -0.056 0.827 RESID 602 (I): 1.908 0.043 0.836 0.438 -0.239 -0.105 RESID 603 (V): 4.311 -0.194 ----- 1.781 -0.360 -0.391 RESID 604 (D): 3.202 0.134 ----- -0.381 -0.890 0.379 RESID 611 (Q): -6.733 -0.094 ----- 1.940 0.078 -0.315 RESID 612 (E): -2.501 0.033 0.179 -0.105 1.748 -0.795 RESID 613 (N): -4.523 0.470 0.755 -2.584 -0.341 -0.378 RESID 614 (F): -3.169 -0.138 -1.756 0.240 -0.876 0.065 RESID 615 (F): 1.692 0.551 1.703 -0.184 0.747 0.556 RESID 616 (I): -0.118 -0.467 -0.875 0.964 -2.517 1.014 RESID 617 (A): -0.648 -0.154 0.947 1.524 -0.188 0.992 RESID 618 (L): 0.658 0.405 -0.641 0.133 1.449 0.171 RESID 619 (G): 0.053 ----- -2.401 -2.771 ----- -0.144 RESID 620 (E): -1.061 -0.333 ----- 1.426 -1.321 -0.130 RESID 621 (P): ----- 0.007 -0.163 -0.413 0.835 ----- RESID 622 (K): -1.402 -0.083 ----- -0.092 -1.361 0.010 RESID 623 (W): 2.195 0.331 ----- -1.412 0.921 0.314 RESID 624 (M): -0.647 0.092 ----- 0.688 -1.505 0.634 RESID 625 (E): -5.178 -0.096 ----- -0.248 -0.402 -0.928 RESID 626 (R): ----- -0.152 0.283 0.333 1.109 ----- RESID 627 (G): -1.963 ----- -0.588 0.351 ----- 0.064 RESID 628 (I): -0.138 0.164 1.433 -1.811 0.730 -0.662 RESID 629 (S): -3.569 -0.198 1.686 1.106 -1.964 0.242 RESID 630 (E): 1.712 -0.103 0.948 0.699 -0.028 -0.065 RESID 631 (V): 0.978 -0.110 1.472 0.742 -2.152 0.272 RESID 632 (T): -2.137 ----- -0.098 -0.571 1.001 -0.247 RESID 633 (D): 0.870 0.054 -1.512 -0.331 0.347 0.012 RESID 634 (R): -2.558 0.080 -0.019 0.318 2.892 -0.244 RESID 635 (K): -1.635 0.058 1.061 -0.746 -0.099 0.499 RESID 636 (L): -0.545 -0.157 1.822 2.390 -2.149 0.316 RESID 637 (T): -0.446 0.107 -0.335 -0.965 1.108 0.659 RESID 638 (V): -1.159 0.127 1.088 0.102 0.011 -0.070 RESID 639 (E): 0.510 0.163 0.528 -0.829 0.427 0.026 RESID 640 (E): 2.846 -0.017 -0.135 -0.329 1.758 0.116 RESID 641 (E): 2.003 0.017 0.570 -0.301 -0.290 0.599 RESID 642 (E): 2.059 0.013 -0.384 0.161 0.065 0.445 RESID 643 (A): -1.895 0.046 0.674 -0.239 -0.128 -0.655 RESID 644 (K): 0.894 0.040 -0.512 -0.205 0.215 -0.182 RESID 645 (R): -0.206 0.116 0.406 -0.393 0.407 0.311 RESID 646 (I): 0.194 0.141 0.856 -1.048 0.257 -0.444 RESID 647 (A): 1.588 0.299 0.240 -0.439 0.290 0.098 RESID 648 (E): 0.555 -0.045 -0.141 0.275 0.486 -0.070 RESID 649 (M): 0.628 -0.011 -0.392 -0.583 -0.630 0.227 RESID 650 (G): 3.048 ----- -2.365 -0.272 ----- 0.248 RESID 651 (K): -2.402 -0.765 ----- -1.112 -0.637 -1.225 RESID 652 (P): ----- 0.772 0.316 -0.274 0.349 ----- RESID 653 (V): -2.149 0.320 0.414 -0.182 3.452 -0.059 RESID 654 (L): -0.354 0.489 0.646 -0.367 1.521 0.293 RESID 655 (G): -1.286 ----- -0.051 -0.371 ----- 0.824 RESID 656 (E): 1.452 -0.302 0.421 1.406 0.544 0.316 RESID 657 (H): -3.672 0.683 ----- -2.042 -1.016 0.070 RESID 658 (P): ----- 0.565 -0.492 1.253 2.795 ----- RESID 659 (K): 3.058 0.452 -1.086 0.129 -0.575 0.750 RESID 660 (L): 7.205 -0.408 0.404 -0.772 -2.123 0.419 RESID 661 (E): 2.890 -0.739 -1.995 -0.011 -0.873 0.161 RESID 662 (V): 4.427 -1.206 0.354 1.039 -2.586 -0.464 RESID 663 (I): -0.166 -0.456 0.058 0.894 -2.172 0.267 RESID 664 (I): -0.778 -0.477 ----- -0.293 0.680 0.102 RESID 670 (F): ----- -0.166 0.012 1.719 1.756 ----- RESID 671 (K): -0.522 0.078 -0.519 -0.548 0.851 0.359 RESID 672 (S): -3.863 -0.217 0.598 -0.013 -0.195 -0.263 RESID 673 (T): 1.532 0.154 0.927 0.348 -0.103 -0.202 RESID 674 (V): 2.338 -0.670 0.641 0.541 -1.589 -0.748 DATA CS_STAT_INFO N RMS: 2.686 ppm Count: 129 Average Difference: 0.239 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 146 Average Difference: 0.017 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 116 Average Difference: -0.053 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 135 Average Difference: -0.084 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.609 ppm Count: 121 Average Difference: -0.240 +/- 1.598 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 129 Average Difference: -0.114 +/- 0.511 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 126.379 -1.273 RESID 529 (A): HA 4.490 4.490 4.333 0.157 RESID 529 (A): CA 53.394 53.394 51.940 1.454 RESID 529 (A): CB 19.131 19.131 19.362 -0.231 RESID 529 (A): H 8.245 8.245 7.498 0.747 RESID 530 (G): N 107.513 107.513 110.023 -2.510 RESID 530 (G): C 171.617 171.617 173.624 -2.007 RESID 530 (G): CA 44.529 44.529 44.465 0.064 RESID 530 (G): H 7.365 7.365 7.746 -0.381 RESID 531 (I): N 121.275 121.275 122.251 -0.976 RESID 531 (I): HA 4.672 4.672 4.353 0.319 RESID 531 (I): C 177.630 177.630 175.378 2.252 RESID 531 (I): CA 60.320 60.320 61.602 -1.282 RESID 531 (I): CB 37.838 37.838 38.719 -0.881 RESID 531 (I): H 8.100 8.100 7.939 0.161 RESID 532 (F): N 126.918 126.918 127.108 -0.190 RESID 532 (F): HA 5.333 5.333 5.490 -0.157 RESID 532 (F): C 175.636 175.636 175.279 0.357 RESID 532 (F): CA 57.659 57.659 56.589 1.070 RESID 532 (F): CB 41.159 41.159 42.053 -0.894 RESID 532 (F): H 8.857 8.857 8.391 0.466 RESID 533 (T): N 117.502 117.502 116.244 1.258 RESID 533 (T): HA 4.521 4.521 4.783 -0.262 RESID 533 (T): C 171.776 171.776 172.936 -1.160 RESID 533 (T): CA 60.237 60.237 60.743 -0.506 RESID 533 (T): CB 70.660 70.660 71.121 -0.461 RESID 533 (T): H 8.896 8.896 8.657 0.239 RESID 534 (F): N 123.348 123.348 120.758 2.590 RESID 534 (F): HA 5.256 5.256 5.334 -0.078 RESID 534 (F): C 178.264 178.264 176.354 1.910 RESID 534 (F): CA 60.092 60.092 54.492 5.600 RESID 534 (F): CB 40.134 40.134 40.698 -0.564 RESID 534 (F): H 8.700 8.700 8.937 -0.237 RESID 535 (E): N 119.865 119.865 119.857 0.008 RESID 535 (E): HA 4.183 4.183 4.127 0.056 RESID 535 (E): CA 59.084 59.084 59.279 -0.195 RESID 535 (E): CB 31.337 31.337 30.410 0.926 RESID 535 (E): H 10.409 10.409 8.664 1.745 RESID 536 (C): N 112.803 112.803 114.761 -1.958 RESID 536 (C): HA 4.034 4.034 4.622 -0.588 RESID 536 (C): CA 54.827 54.827 56.480 -1.653 RESID 536 (C): CB 42.197 42.197 30.905 11.292 RESID 536 (C): H 7.573 7.573 7.647 -0.074 RESID 537 (D): N 111.845 111.845 116.666 -4.821 RESID 537 (D): HA 4.854 4.854 5.082 -0.228 RESID 537 (D): CA 55.291 55.291 53.902 1.389 RESID 537 (D): CB 42.321 42.321 42.037 0.284 RESID 537 (D): H 7.842 7.842 8.603 -0.761 RESID 538 (T): N 116.258 116.258 115.663 0.595 RESID 538 (T): HA 5.499 5.499 4.993 0.506 RESID 538 (T): CA 61.435 61.435 61.707 -0.272 RESID 538 (T): CB 72.869 72.869 71.930 0.939 RESID 538 (T): H 7.267 7.267 7.625 -0.358 RESID 539 (I): N 124.508 124.508 123.491 1.017 RESID 539 (I): HA 4.598 4.598 4.571 0.027 RESID 539 (I): CA 59.533 59.533 59.659 -0.126 RESID 539 (I): CB 42.799 42.799 42.499 0.300 RESID 539 (I): H 8.999 8.999 9.108 -0.109 RESID 540 (H): N 124.190 124.190 122.544 1.646 RESID 540 (H): HA 5.411 5.411 5.589 -0.178 RESID 540 (H): CA 54.368 54.368 54.808 -0.440 RESID 540 (H): CB 30.304 30.304 32.167 -1.863 RESID 540 (H): H 8.448 8.448 8.413 0.035 RESID 541 (V): N 117.397 117.397 121.056 -3.659 RESID 541 (V): HA 4.675 4.675 4.734 -0.059 RESID 541 (V): C 173.626 173.626 174.292 -0.666 RESID 541 (V): CA 58.740 58.740 59.977 -1.237 RESID 541 (V): CB 36.067 36.067 35.127 0.940 RESID 541 (V): H 9.251 9.251 8.991 0.260 RESID 542 (S): N 116.666 116.666 115.480 1.186 RESID 542 (S): HA 4.462 4.462 4.880 -0.418 RESID 542 (S): C 176.302 176.302 175.095 1.207 RESID 542 (S): CA 57.219 57.219 57.009 0.210 RESID 542 (S): CB 63.946 63.946 65.334 -1.388 RESID 542 (S): H 8.264 8.264 8.421 -0.157 RESID 543 (E): N 125.811 125.811 122.485 3.326 RESID 543 (E): HA 3.840 3.840 4.126 -0.286 RESID 543 (E): C 175.878 175.878 178.322 -2.444 RESID 543 (E): CA 58.136 58.136 59.096 -0.960 RESID 543 (E): CB 30.006 30.006 28.958 1.048 RESID 543 (E): H 8.699 8.699 9.100 -0.401 RESID 544 (S): N 108.983 108.983 114.542 -5.559 RESID 544 (S): HA 4.362 4.362 4.298 0.064 RESID 544 (S): C 175.049 175.049 175.249 -0.200 RESID 544 (S): CA 57.579 57.579 59.981 -2.402 RESID 544 (S): CB 63.680 63.680 62.382 1.298 RESID 544 (S): H 7.884 7.884 8.507 -0.623 RESID 545 (I): N 121.625 121.625 120.266 1.359 RESID 545 (I): HA 3.970 3.970 3.844 0.126 RESID 545 (I): C 174.330 174.330 176.962 -2.632 RESID 545 (I): CA 63.143 63.143 62.814 0.329 RESID 545 (I): CB 39.126 39.126 38.102 1.024 RESID 545 (I): H 7.560 7.560 7.384 0.176 RESID 546 (G): N 112.886 112.886 108.724 4.162 RESID 546 (G): C 172.439 172.439 172.925 -0.486 RESID 546 (G): CA 46.135 46.135 46.219 -0.084 RESID 546 (G): H 8.632 8.632 8.263 0.369 RESID 547 (V): N 125.744 125.744 122.269 3.475 RESID 547 (V): HA 4.495 4.495 4.702 -0.207 RESID 547 (V): C 175.111 175.111 175.173 -0.062 RESID 547 (V): CA 61.410 61.410 60.945 0.465 RESID 547 (V): CB 33.597 33.597 34.442 -0.845 RESID 547 (V): H 7.926 7.926 7.839 0.087 RESID 548 (M): N 127.617 127.617 126.599 1.018 RESID 548 (M): HA 4.572 4.572 4.786 -0.214 RESID 548 (M): C 173.606 173.606 174.674 -1.068 RESID 548 (M): CA 54.344 54.344 54.619 -0.275 RESID 548 (M): CB 35.116 35.116 34.712 0.404 RESID 548 (M): H 9.067 9.067 8.955 0.112 RESID 549 (E): N 123.813 123.813 121.685 2.128 RESID 549 (E): HA 5.275 5.275 5.410 -0.135 RESID 549 (E): C 175.567 175.567 175.458 0.109 RESID 549 (E): CA 55.009 55.009 54.451 0.558 RESID 549 (E): CB 32.791 32.791 33.663 -0.872 RESID 549 (E): H 8.456 8.456 8.238 0.218 RESID 550 (V): N 120.851 120.851 124.505 -3.654 RESID 550 (V): HA 4.574 4.574 4.063 0.511 RESID 550 (V): C 174.302 174.302 174.346 -0.044 RESID 550 (V): CA 59.507 59.507 60.542 -1.035 RESID 550 (V): CB 35.123 35.123 33.752 1.371 RESID 550 (V): H 8.906 8.906 8.793 0.113 RESID 551 (K): N 121.748 121.748 128.122 -6.374 RESID 551 (K): HA 4.705 4.705 4.546 0.159 RESID 551 (K): C 175.710 175.710 175.420 0.290 RESID 551 (K): CA 56.476 56.476 54.270 2.206 RESID 551 (K): CB 34.874 34.874 32.139 2.735 RESID 551 (K): H 8.570 8.570 8.543 0.027 RESID 552 (V): N 121.485 121.485 125.483 -3.998 RESID 552 (V): HA 4.013 4.013 4.744 -0.731 RESID 552 (V): C 174.213 174.213 174.946 -0.733 RESID 552 (V): CA 62.624 62.624 61.760 0.864 RESID 552 (V): CB 33.168 33.168 33.072 0.096 RESID 552 (V): H 8.920 8.920 8.975 -0.055 RESID 553 (L): N 125.296 125.296 127.397 -2.101 RESID 553 (L): HA 4.882 4.882 5.577 -0.695 RESID 553 (L): C 174.656 174.656 176.214 -1.558 RESID 553 (L): CA 53.946 53.946 52.663 1.284 RESID 553 (L): CB 43.713 43.713 44.035 -0.322 RESID 553 (L): H 8.844 8.844 9.358 -0.514 RESID 554 (R): N 122.811 122.811 120.209 2.602 RESID 554 (R): HA 3.797 3.797 4.855 -1.058 RESID 554 (R): C 175.732 175.732 175.747 -0.015 RESID 554 (R): CA 53.663 53.663 54.338 -0.675 RESID 554 (R): CB 33.848 33.848 33.229 0.619 RESID 554 (R): H 8.135 8.135 8.072 0.063 RESID 555 (T): N 118.980 118.980 117.718 1.262 RESID 555 (T): HA 4.679 4.679 4.291 0.388 RESID 555 (T): C 174.418 174.418 176.076 -1.658 RESID 555 (T): CA 60.086 60.086 61.701 -1.615 RESID 555 (T): CB 71.330 71.330 70.361 0.969 RESID 555 (T): H 8.911 8.911 8.177 0.734 RESID 556 (S): N 112.158 112.158 117.873 -5.715 RESID 556 (S): HA 3.751 3.751 4.330 -0.579 RESID 556 (S): C 174.080 174.080 175.700 -1.620 RESID 556 (S): CA 62.080 62.080 59.317 2.763 RESID 556 (S): H 8.661 8.661 8.567 0.094 RESID 557 (G): N 108.479 108.479 109.461 -0.982 RESID 557 (G): C 171.501 171.501 173.780 -2.279 RESID 557 (G): CA 45.598 45.598 44.082 1.516 RESID 557 (G): H 7.715 7.715 8.219 -0.504 RESID 558 (A): N 121.977 121.977 124.081 -2.104 RESID 558 (A): HA 4.567 4.567 4.300 0.267 RESID 558 (A): C 176.241 176.241 177.118 -0.877 RESID 558 (A): CA 49.870 49.870 51.319 -1.449 RESID 558 (A): CB 19.889 19.889 18.214 1.675 RESID 558 (A): H 8.037 8.037 7.220 0.817 RESID 559 (R): N 119.461 119.461 122.714 -3.253 RESID 559 (R): HA 4.445 4.445 4.369 0.076 RESID 559 (R): C 176.962 176.962 176.852 0.110 RESID 559 (R): CA 56.574 56.574 55.293 1.281 RESID 559 (R): CB 30.524 30.524 29.286 1.238 RESID 559 (R): H 8.056 8.056 8.416 -0.360 RESID 560 (G): N 114.916 114.916 114.566 0.350 RESID 560 (G): C 173.239 173.239 173.332 -0.093 RESID 560 (G): CA 44.755 44.755 44.925 -0.170 RESID 560 (G): H 9.305 9.305 8.314 0.991 RESID 561 (T): N 116.156 116.156 117.944 -1.788 RESID 561 (T): HA 5.802 5.802 5.418 0.384 RESID 561 (T): C 174.797 174.797 174.304 0.493 RESID 561 (T): CA 61.473 61.473 63.121 -1.648 RESID 561 (T): CB 69.910 69.910 70.234 -0.324 RESID 561 (T): H 8.751 8.751 8.485 0.266 RESID 562 (V): N 128.765 128.765 127.346 1.419 RESID 562 (V): HA 4.983 4.983 5.025 -0.042 RESID 562 (V): C 174.086 174.086 173.804 0.282 RESID 562 (V): CA 60.297 60.297 61.048 -0.751 RESID 562 (V): CB 36.488 36.488 36.145 0.343 RESID 562 (V): H 9.577 9.577 9.427 0.150 RESID 563 (I): N 126.678 126.678 126.560 0.118 RESID 563 (I): HA 5.269 5.269 5.056 0.213 RESID 563 (I): C 175.626 175.626 174.113 1.513 RESID 563 (I): CA 58.481 58.481 58.970 -0.489 RESID 563 (I): CB 39.476 39.476 41.514 -2.038 RESID 563 (I): H 8.845 8.845 9.206 -0.361 RESID 564 (V): N 127.918 127.918 127.056 0.862 RESID 564 (V): HA 4.415 4.415 4.566 -0.151 RESID 564 (V): CA 59.018 59.018 58.846 0.172 RESID 564 (V): CB 34.655 34.655 34.220 0.435 RESID 564 (V): H 9.327 9.327 8.824 0.503 RESID 565 (P): HA 5.206 5.206 5.392 -0.186 RESID 565 (P): C 175.686 175.686 176.673 -0.987 RESID 565 (P): CA 62.115 62.115 62.122 -0.007 RESID 565 (P): CB 33.384 33.384 32.439 0.945 RESID 566 (F): N 115.589 115.589 115.438 0.151 RESID 566 (F): HA 5.837 5.837 5.672 0.165 RESID 566 (F): C 173.985 173.985 173.497 0.488 RESID 566 (F): CA 56.602 56.602 55.754 0.848 RESID 566 (F): CB 44.080 44.080 43.228 0.852 RESID 566 (F): H 8.494 8.494 8.487 0.007 RESID 567 (R): N 115.601 115.601 115.820 -0.219 RESID 567 (R): HA 5.486 5.486 5.284 0.202 RESID 567 (R): C 175.280 175.280 175.473 -0.193 RESID 567 (R): CA 55.483 55.483 54.901 0.582 RESID 567 (R): CB 33.484 33.484 33.155 0.329 RESID 567 (R): H 8.608 8.608 8.540 0.068 RESID 568 (T): N 111.816 111.816 117.588 -5.772 RESID 568 (T): HA 5.511 5.511 4.632 0.879 RESID 568 (T): C 175.407 175.407 174.397 1.010 RESID 568 (T): CA 60.831 60.831 63.550 -2.719 RESID 568 (T): CB 71.329 71.329 69.393 1.936 RESID 568 (T): H 8.488 8.488 8.449 0.039 RESID 569 (V): N 122.594 122.594 128.423 -5.829 RESID 569 (V): HA 4.484 4.484 4.313 0.171 RESID 569 (V): C 176.060 176.060 174.008 2.052 RESID 569 (V): CA 61.574 61.574 60.919 0.655 RESID 569 (V): CB 36.252 36.252 34.051 2.200 RESID 569 (V): H 9.386 9.386 9.272 0.114 RESID 570 (E): N 125.308 125.308 127.163 -1.855 RESID 570 (E): HA 4.530 4.530 4.345 0.185 RESID 570 (E): C 176.554 176.554 175.834 0.720 RESID 570 (E): CA 58.796 58.796 55.105 3.691 RESID 570 (E): CB 30.491 30.491 29.653 0.838 RESID 570 (E): H 9.057 9.057 8.860 0.197 RESID 571 (G): N 112.019 112.019 110.724 1.295 RESID 571 (G): C 175.080 175.080 174.397 0.683 RESID 571 (G): CA 46.187 46.187 45.362 0.825 RESID 571 (G): H 7.712 7.712 8.340 -0.628 RESID 572 (T): N 119.895 119.895 117.743 2.152 RESID 572 (T): HA 4.365 4.365 4.609 -0.244 RESID 572 (T): C 176.824 176.824 172.759 4.065 RESID 572 (T): CA 63.722 63.722 61.056 2.666 RESID 572 (T): CB 69.515 69.515 69.218 0.297 RESID 572 (T): H 8.959 8.959 8.013 0.946 RESID 573 (A): N 125.682 125.682 128.881 -3.199 RESID 573 (A): HA 4.755 4.755 4.907 -0.152 RESID 573 (A): C 176.378 176.378 175.874 0.504 RESID 573 (A): CA 51.093 51.093 51.697 -0.604 RESID 573 (A): CB 19.157 19.157 21.000 -1.843 RESID 573 (A): H 9.537 9.537 8.391 1.146 RESID 574 (K): N 121.739 121.739 119.801 1.938 RESID 574 (K): HA 4.536 4.536 4.302 0.234 RESID 574 (K): C 176.900 176.900 177.762 -0.862 RESID 574 (K): CA 53.714 53.714 56.039 -2.325 RESID 574 (K): CB 34.079 34.079 32.891 1.188 RESID 574 (K): H 9.681 9.681 9.270 0.411 RESID 575 (G): N 112.121 112.121 107.336 4.785 RESID 575 (G): C 177.301 177.301 174.508 2.793 RESID 575 (G): CA 42.909 42.909 44.302 -1.393 RESID 575 (G): H 9.328 9.328 8.316 1.012 RESID 576 (G): N 111.344 111.344 107.938 3.406 RESID 576 (G): C 175.524 175.524 174.966 0.558 RESID 576 (G): CA 46.970 46.970 45.975 0.995 RESID 576 (G): H 9.250 9.250 8.215 1.035 RESID 577 (G): N 104.364 104.364 110.406 -6.042 RESID 577 (G): C 173.186 173.186 173.626 -0.440 RESID 577 (G): CA 44.785 44.785 44.721 0.064 RESID 577 (G): H 7.980 7.980 8.087 -0.107 RESID 578 (E): N 121.636 121.636 119.352 2.284 RESID 578 (E): HA 4.221 4.221 4.171 0.050 RESID 578 (E): C 175.506 175.506 175.839 -0.333 RESID 578 (E): CA 58.572 58.572 57.768 0.804 RESID 578 (E): CB 28.251 28.251 30.909 -2.658 RESID 578 (E): H 7.230 7.230 7.709 -0.479 RESID 579 (D): N 111.867 111.867 114.905 -3.038 RESID 579 (D): HA 5.384 5.384 4.673 0.711 RESID 579 (D): C 176.690 176.690 175.728 0.962 RESID 579 (D): CA 55.157 55.157 54.994 0.163 RESID 579 (D): CB 42.846 42.846 42.105 0.741 RESID 579 (D): H 8.645 8.645 7.981 0.664 RESID 580 (F): N 116.532 116.532 114.368 2.164 RESID 580 (F): HA 4.996 4.996 5.033 -0.037 RESID 580 (F): C 173.037 173.037 173.434 -0.397 RESID 580 (F): CA 56.284 56.284 55.541 0.743 RESID 580 (F): CB 40.029 40.029 41.295 -1.266 RESID 580 (F): H 7.630 7.630 6.942 0.688 RESID 581 (E): N 119.916 119.916 120.672 -0.756 RESID 581 (E): HA 4.256 4.256 4.733 -0.477 RESID 581 (E): C 175.507 175.507 176.181 -0.674 RESID 581 (E): CA 55.237 55.237 55.493 -0.256 RESID 581 (E): CB 30.264 30.264 31.557 -1.293 RESID 581 (E): H 8.297 8.297 8.733 -0.436 RESID 582 (D): N 124.005 124.005 126.119 -2.114 RESID 582 (D): HA 4.473 4.473 4.702 -0.229 RESID 582 (D): C 175.392 175.392 175.254 0.138 RESID 582 (D): CA 55.604 55.604 54.598 1.006 RESID 582 (D): CB 41.622 41.622 41.289 0.333 RESID 582 (D): H 8.353 8.353 8.530 -0.177 RESID 583 (A): N 124.597 124.597 131.073 -6.476 RESID 583 (A): HA 4.913 4.913 4.480 0.433 RESID 583 (A): C 174.334 174.334 175.776 -1.442 RESID 583 (A): CA 51.847 51.847 51.062 0.785 RESID 583 (A): CB 22.199 22.199 20.200 1.999 RESID 583 (A): H 8.657 8.657 8.397 0.260 RESID 584 (Y): N 118.797 118.797 120.499 -1.702 RESID 584 (Y): HA 4.750 4.750 4.965 -0.215 RESID 584 (Y): C 174.440 174.440 174.334 0.106 RESID 584 (Y): CA 55.517 55.517 55.357 0.160 RESID 584 (Y): CB 40.191 40.191 40.559 -0.368 RESID 584 (Y): H 7.913 7.913 7.557 0.356 RESID 585 (G): N 107.684 107.684 108.231 -0.547 RESID 585 (G): C 171.312 171.312 171.194 0.118 RESID 585 (G): CA 45.414 45.414 44.713 0.701 RESID 585 (G): H 7.101 7.101 6.944 0.157 RESID 586 (E): N 119.311 119.311 119.204 0.107 RESID 586 (E): HA 4.858 4.858 4.945 -0.087 RESID 586 (E): C 175.356 175.356 175.736 -0.380 RESID 586 (E): CA 55.158 55.158 54.955 0.203 RESID 586 (E): CB 33.022 33.022 33.327 -0.305 RESID 586 (E): H 8.472 8.472 8.365 0.107 RESID 587 (L): N 124.179 124.179 123.181 0.998 RESID 587 (L): HA 4.603 4.603 4.775 -0.172 RESID 587 (L): C 175.087 175.087 175.961 -0.874 RESID 587 (L): CA 53.343 53.343 53.721 -0.378 RESID 587 (L): CB 44.581 44.581 44.441 0.140 RESID 587 (L): H 8.963 8.963 8.795 0.168 RESID 588 (E): N 125.384 125.384 125.561 -0.177 RESID 588 (E): HA 4.860 4.860 4.458 0.402 RESID 588 (E): C 174.493 174.493 175.063 -0.570 RESID 588 (E): CA 55.222 55.222 56.469 -1.247 RESID 588 (E): CB 31.439 31.439 30.271 1.168 RESID 588 (E): H 8.740 8.740 8.901 -0.161 RESID 589 (F): N 127.941 127.941 126.372 1.569 RESID 589 (F): HA 4.750 4.750 4.967 -0.217 RESID 589 (F): C 175.073 175.073 175.010 0.063 RESID 589 (F): CA 56.483 56.483 57.598 -1.115 RESID 589 (F): CB 39.888 39.888 42.226 -2.338 RESID 589 (F): H 9.476 9.476 9.429 0.047 RESID 590 (K): N 121.653 121.653 121.891 -0.238 RESID 590 (K): C 176.871 176.871 177.092 -0.221 RESID 590 (K): CA 55.738 55.738 54.466 1.272 RESID 590 (K): CB 33.296 33.296 35.586 -2.289 RESID 590 (K): H 9.276 9.276 8.494 0.782 RESID 591 (N): N 120.637 120.637 120.448 0.189 RESID 591 (N): HA 4.721 4.721 4.602 0.119 RESID 591 (N): C 176.269 176.269 176.380 -0.111 RESID 591 (N): CA 56.270 56.270 55.967 0.303 RESID 591 (N): CB 40.229 40.229 38.580 1.649 RESID 591 (N): H 8.354 8.354 9.033 -0.679 RESID 592 (D): N 118.670 118.670 118.187 0.483 RESID 592 (D): HA 4.482 4.482 4.581 -0.099 RESID 592 (D): C 175.204 175.204 177.869 -2.665 RESID 592 (D): CA 57.692 57.692 55.788 1.904 RESID 592 (D): CB 40.237 40.237 40.549 -0.312 RESID 592 (D): H 9.453 9.453 8.422 1.031 RESID 593 (E): N 120.467 120.467 118.989 1.478 RESID 593 (E): HA 4.679 4.679 4.168 0.511 RESID 593 (E): C 178.504 178.504 177.035 1.469 RESID 593 (E): CA 57.324 57.324 57.328 -0.003 RESID 593 (E): CB 31.216 31.216 27.373 3.842 RESID 593 (E): H 8.265 8.265 8.941 -0.676 RESID 594 (T): N 111.250 111.250 110.828 0.422 RESID 594 (T): HA 4.895 4.895 4.502 0.393 RESID 594 (T): C 173.546 173.546 173.777 -0.231 RESID 594 (T): CA 62.349 62.349 63.660 -1.311 RESID 594 (T): CB 70.566 70.566 68.888 1.678 RESID 594 (T): H 8.849 8.849 8.000 0.849 RESID 595 (V): N 119.885 119.885 118.253 1.632 RESID 595 (V): HA 5.473 5.473 5.065 0.408 RESID 595 (V): C 174.332 174.332 174.896 -0.564 RESID 595 (V): CA 61.526 61.526 60.057 1.469 RESID 595 (V): CB 35.050 35.050 33.362 1.688 RESID 595 (V): H 7.606 7.606 7.457 0.149 RESID 596 (K): N 125.638 125.638 124.829 0.809 RESID 596 (K): HA 4.633 4.633 4.596 0.037 RESID 596 (K): C 174.742 174.742 174.243 0.499 RESID 596 (K): CA 53.347 53.347 54.608 -1.261 RESID 596 (K): CB 37.385 37.385 36.291 1.094 RESID 596 (K): H 8.481 8.481 9.218 -0.737 RESID 597 (T): N 110.601 110.601 114.369 -3.768 RESID 597 (T): HA 5.306 5.306 5.368 -0.062 RESID 597 (T): C 173.730 173.730 173.577 0.153 RESID 597 (T): CA 60.180 60.180 60.573 -0.393 RESID 597 (T): CB 71.976 71.976 71.601 0.375 RESID 597 (T): H 7.941 7.941 8.014 -0.073 RESID 598 (I): N 122.366 122.366 123.375 -1.009 RESID 598 (I): HA 3.787 3.787 3.907 -0.120 RESID 598 (I): C 174.183 174.183 174.574 -0.391 RESID 598 (I): CA 60.706 60.706 59.868 0.838 RESID 598 (I): CB 41.595 41.595 40.517 1.078 RESID 598 (I): H 8.779 8.779 8.623 0.156 RESID 599 (R): N 125.661 125.661 126.238 -0.577 RESID 599 (R): HA 5.421 5.421 5.327 0.094 RESID 599 (R): C 175.780 175.780 175.156 0.624 RESID 599 (R): CA 54.413 54.413 54.669 -0.256 RESID 599 (R): CB 32.629 32.629 32.915 -0.286 RESID 599 (R): H 8.086 8.086 8.374 -0.288 RESID 600 (V): N 121.446 121.446 123.725 -2.279 RESID 600 (V): HA 4.686 4.686 4.408 0.278 RESID 600 (V): C 174.641 174.641 174.451 0.190 RESID 600 (V): CA 60.556 60.556 60.391 0.165 RESID 600 (V): CB 36.179 36.179 35.208 0.971 RESID 600 (V): H 8.438 8.438 8.831 -0.393 RESID 601 (K): N 129.467 129.467 128.259 1.208 RESID 601 (K): HA 4.594 4.594 4.709 -0.115 RESID 601 (K): C 174.488 174.488 176.034 -1.546 RESID 601 (K): CA 56.530 56.530 56.192 0.338 RESID 601 (K): CB 33.186 33.186 33.471 -0.285 RESID 601 (K): H 9.522 9.522 8.646 0.876 RESID 602 (I): N 128.157 128.157 126.192 1.965 RESID 602 (I): HA 4.307 4.307 4.265 0.042 RESID 602 (I): C 176.545 176.545 175.604 0.941 RESID 602 (I): CA 58.680 58.680 58.646 0.034 RESID 602 (I): CB 37.293 37.293 37.770 -0.477 RESID 602 (I): H 8.358 8.358 8.556 -0.198 RESID 603 (V): N 130.657 130.657 124.857 5.800 RESID 603 (V): HA 3.880 3.880 4.238 -0.358 RESID 603 (V): CA 63.148 63.148 60.231 2.917 RESID 603 (V): CB 32.598 32.598 33.700 -1.102 RESID 603 (V): H 7.872 7.872 8.742 -0.870 RESID 604 (D): N 128.412 128.412 126.509 1.903 RESID 604 (D): HA 4.847 4.847 4.632 0.215 RESID 604 (D): CA 52.989 52.989 53.828 -0.839 RESID 604 (D): CB 40.805 40.805 41.750 -0.945 RESID 604 (D): H 8.756 8.756 8.482 0.274 RESID 611 (Q): N 118.441 118.441 120.348 -1.907 RESID 611 (Q): HA 4.395 4.395 4.532 -0.137 RESID 611 (Q): CA 57.887 57.887 55.485 2.402 RESID 611 (Q): CB 29.486 29.486 30.118 -0.632 RESID 611 (Q): H 8.153 8.153 8.515 -0.362 RESID 612 (E): N 123.091 123.091 123.090 0.001 RESID 612 (E): HA 4.676 4.676 4.681 -0.005 RESID 612 (E): C 174.635 174.635 175.157 -0.522 RESID 612 (E): CA 54.730 54.730 54.679 0.051 RESID 612 (E): CB 35.671 35.671 31.862 3.809 RESID 612 (E): H 7.741 7.741 8.291 -0.550 RESID 613 (N): N 116.331 116.331 120.723 -4.392 RESID 613 (N): HA 6.169 6.169 5.859 0.310 RESID 613 (N): C 174.069 174.069 173.448 0.621 RESID 613 (N): CA 50.206 50.206 52.450 -2.244 RESID 613 (N): CB 42.024 42.024 42.208 -0.184 RESID 613 (N): H 8.548 8.548 8.938 -0.390 RESID 614 (F): N 116.925 116.925 121.293 -4.368 RESID 614 (F): HA 4.479 4.479 4.785 -0.306 RESID 614 (F): C 170.555 170.555 172.155 -1.600 RESID 614 (F): CA 56.790 56.790 56.378 0.412 RESID 614 (F): CB 40.697 40.697 41.698 -1.001 RESID 614 (F): H 8.598 8.598 8.854 -0.256 RESID 615 (F): N 115.300 115.300 114.087 1.213 RESID 615 (F): HA 5.791 5.791 5.292 0.499 RESID 615 (F): C 175.558 175.558 173.925 1.633 RESID 615 (F): CA 55.320 55.320 55.299 0.021 RESID 615 (F): CB 43.092 43.092 42.447 0.645 RESID 615 (F): H 9.388 9.388 8.714 0.674 RESID 616 (I): N 119.503 119.503 119.451 0.052 RESID 616 (I): HA 4.714 4.714 5.153 -0.439 RESID 616 (I): C 173.969 173.969 174.809 -0.840 RESID 616 (I): CA 61.377 61.377 60.418 0.959 RESID 616 (I): CB 39.034 39.034 41.418 -2.384 RESID 616 (I): H 9.149 9.149 8.149 1.000 RESID 617 (A): N 129.111 129.111 129.684 -0.573 RESID 617 (A): HA 5.202 5.202 5.321 -0.119 RESID 617 (A): C 177.331 177.331 176.416 0.915 RESID 617 (A): CA 51.188 51.188 49.696 1.492 RESID 617 (A): CB 21.703 21.703 21.974 -0.271 RESID 617 (A): H 9.404 9.404 8.353 1.051 RESID 618 (L): N 121.556 121.556 121.356 0.200 RESID 618 (L): HA 5.166 5.166 4.774 0.392 RESID 618 (L): C 177.673 177.673 178.230 -0.557 RESID 618 (L): CA 54.179 54.179 54.059 0.120 RESID 618 (L): CB 42.634 42.634 41.099 1.534 RESID 618 (L): H 8.062 8.062 7.930 0.132 RESID 619 (G): N 110.294 110.294 110.441 -0.147 RESID 619 (G): C 171.055 171.055 173.973 -2.918 RESID 619 (G): CA 43.099 43.099 45.679 -2.580 RESID 619 (G): H 8.552 8.552 8.481 0.071 RESID 620 (E): N 116.697 116.697 119.354 -2.657 RESID 620 (E): HA 4.305 4.305 4.640 -0.335 RESID 620 (E): CA 54.652 54.652 54.161 0.491 RESID 620 (E): CB 29.986 29.986 33.221 -3.235 RESID 620 (E): H 7.838 7.838 8.262 -0.424 RESID 621 (P): HA 4.591 4.591 4.429 0.162 RESID 621 (P): C 175.934 175.934 175.604 0.330 RESID 621 (P): CA 62.137 62.137 62.944 -0.807 RESID 621 (P): CB 33.017 33.017 32.610 0.407 RESID 622 (K): N 121.759 121.759 121.397 0.362 RESID 622 (K): HA 4.661 4.661 4.792 -0.131 RESID 622 (K): CA 54.880 54.880 54.962 -0.082 RESID 622 (K): CB 34.923 34.923 36.748 -1.825 RESID 622 (K): H 9.062 9.062 9.027 0.035 RESID 623 (W): N 128.407 128.407 126.341 2.066 RESID 623 (W): HA 5.113 5.113 4.799 0.314 RESID 623 (W): CA 54.687 54.687 56.021 -1.334 RESID 623 (W): CB 30.678 30.678 29.733 0.945 RESID 623 (W): H 9.291 9.291 8.959 0.332 RESID 624 (M): N 125.886 125.886 126.835 -0.949 RESID 624 (M): HA 4.694 4.694 4.612 0.082 RESID 624 (M): CA 54.868 54.868 54.385 0.484 RESID 624 (M): CB 31.452 31.452 32.948 -1.496 RESID 624 (M): H 8.753 8.753 8.201 0.552 RESID 625 (E): N 119.478 119.478 124.367 -4.889 RESID 625 (E): HA 4.220 4.220 4.315 -0.095 RESID 625 (E): CA 56.041 56.041 56.107 -0.066 RESID 625 (E): CB 30.733 30.733 31.171 -0.438 RESID 625 (E): H 7.328 7.328 8.256 -0.928 RESID 626 (R): HA 3.962 3.962 4.080 -0.118 RESID 626 (R): C 176.645 176.645 176.134 0.511 RESID 626 (R): CA 56.462 56.462 56.373 0.089 RESID 626 (R): CB 30.638 30.638 29.652 0.986 RESID 627 (G): N 108.692 108.692 110.755 -2.063 RESID 627 (G): C 174.095 174.095 174.246 -0.151 RESID 627 (G): CA 45.483 45.483 45.142 0.341 RESID 627 (G): H 8.374 8.374 8.277 0.097 RESID 628 (I): N 118.767 118.767 119.742 -0.975 RESID 628 (I): HA 4.235 4.235 4.062 0.173 RESID 628 (I): C 176.136 176.136 175.525 0.611 RESID 628 (I): CA 60.878 60.878 62.734 -1.857 RESID 628 (I): CB 39.271 39.271 38.406 0.865 RESID 628 (I): H 7.798 7.798 8.351 -0.553 RESID 629 (S): N 119.432 119.432 122.640 -3.208 RESID 629 (S): HA 4.453 4.453 4.546 -0.093 RESID 629 (S): C 174.236 174.236 172.881 1.355 RESID 629 (S): CA 58.393 58.393 57.235 1.158 RESID 629 (S): CB 63.776 63.776 64.739 -0.963 RESID 629 (S): H 8.338 8.338 8.325 0.013 RESID 630 (E): N 123.280 123.280 122.896 0.384 RESID 630 (E): HA 4.349 4.349 4.605 -0.256 RESID 630 (E): C 176.323 176.323 175.685 0.638 RESID 630 (E): CA 56.538 56.538 55.766 0.772 RESID 630 (E): CB 30.468 30.468 30.765 -0.297 RESID 630 (E): H 8.411 8.411 8.501 -0.090 RESID 631 (V): N 121.838 121.838 127.730 -5.892 RESID 631 (V): HA 4.203 4.203 4.342 -0.139 RESID 631 (V): C 176.411 176.411 176.160 0.251 RESID 631 (V): CA 62.509 62.509 61.742 0.767 RESID 631 (V): CB 32.679 32.679 31.498 1.181 RESID 631 (V): H 8.203 8.203 8.730 -0.527 RESID 632 (T): N 116.733 116.733 119.668 -2.935 RESID 632 (T): C 174.523 174.523 174.744 -0.221 RESID 632 (T): CA 61.638 61.638 64.315 -2.677 RESID 632 (T): CB 70.035 70.035 68.854 1.181 RESID 632 (T): H 8.286 8.286 8.562 -0.276 RESID 633 (D): N 121.548 121.548 121.133 0.415 RESID 633 (D): HA 4.610 4.610 4.565 0.045 RESID 633 (D): C 175.472 175.472 175.197 0.275 RESID 633 (D): CA 54.370 54.370 54.276 0.094 RESID 633 (D): CB 40.856 40.856 40.841 0.015 RESID 633 (D): H 8.355 8.355 8.133 0.222 RESID 634 (R): N 118.365 118.365 119.178 -0.813 RESID 634 (R): HA 4.420 4.420 4.641 -0.221 RESID 634 (R): C 175.259 175.259 175.134 0.125 RESID 634 (R): CA 55.504 55.504 54.575 0.929 RESID 634 (R): CB 31.159 31.159 31.359 -0.200 RESID 634 (R): H 7.767 7.767 7.515 0.252 RESID 635 (K): N 121.629 121.629 124.170 -2.541 RESID 635 (K): HA 4.328 4.328 4.495 -0.167 RESID 635 (K): C 176.757 176.757 175.281 1.476 RESID 635 (K): CA 56.207 56.207 55.542 0.665 RESID 635 (K): CB 32.705 32.705 33.832 -1.127 RESID 635 (K): H 8.315 8.315 8.435 -0.120 RESID 636 (L): N 124.700 124.700 124.621 0.079 RESID 636 (L): HA 4.526 4.526 4.725 -0.199 RESID 636 (L): C 178.439 178.439 176.172 2.267 RESID 636 (L): CA 55.062 55.062 53.165 1.897 RESID 636 (L): CB 42.534 42.534 44.895 -2.361 RESID 636 (L): H 8.367 8.367 8.698 -0.331 RESID 637 (T): N 114.124 114.124 115.807 -1.683 RESID 637 (T): HA 4.453 4.453 4.403 0.050 RESID 637 (T): C 175.386 175.386 175.826 -0.440 RESID 637 (T): CA 61.340 61.340 62.645 -1.305 RESID 637 (T): CB 70.821 70.821 69.854 0.967 RESID 637 (T): H 8.790 8.790 8.191 0.599 RESID 638 (V): N 120.499 120.499 120.887 -0.388 RESID 638 (V): HA 3.974 3.974 3.860 0.114 RESID 638 (V): C 178.076 178.076 177.196 0.880 RESID 638 (V): CA 65.198 65.198 65.043 0.155 RESID 638 (V): CB 32.024 32.024 32.025 -0.001 RESID 638 (V): H 8.434 8.434 8.544 -0.110 RESID 639 (E): N 120.927 120.927 120.081 0.846 RESID 639 (E): HA 4.177 4.177 4.034 0.143 RESID 639 (E): C 179.289 179.289 178.833 0.456 RESID 639 (E): CA 59.355 59.355 60.176 -0.821 RESID 639 (E): CB 29.356 29.356 29.051 0.305 RESID 639 (E): H 8.605 8.605 8.585 0.020 RESID 640 (E): N 121.569 121.569 118.815 2.754 RESID 640 (E): HA 4.087 4.087 4.162 -0.075 RESID 640 (E): C 179.220 179.220 179.326 -0.106 RESID 640 (E): CA 58.880 58.880 58.930 -0.050 RESID 640 (E): CB 30.705 30.705 29.174 1.531 RESID 640 (E): H 8.030 8.030 7.780 0.250 RESID 641 (E): N 121.178 121.178 120.071 1.107 RESID 641 (E): HA 4.038 4.038 4.008 0.030 RESID 641 (E): C 179.216 179.216 178.411 0.805 RESID 641 (E): CA 59.503 59.503 60.003 -0.500 RESID 641 (E): CB 29.494 29.494 29.825 -0.331 RESID 641 (E): H 8.704 8.704 8.226 0.478 RESID 642 (E): N 120.728 120.728 118.225 2.503 RESID 642 (E): HA 4.193 4.193 4.267 -0.074 RESID 642 (E): C 178.111 178.111 178.832 -0.721 RESID 642 (E): CA 58.929 58.929 58.832 0.097 RESID 642 (E): CB 29.366 29.366 29.407 -0.041 RESID 642 (E): H 8.115 8.115 7.650 0.465 RESID 643 (A): N 121.287 121.287 123.147 -1.860 RESID 643 (A): HA 4.078 4.078 4.053 0.025 RESID 643 (A): C 180.406 180.406 179.784 0.622 RESID 643 (A): CA 54.985 54.985 55.223 -0.238 RESID 643 (A): CB 18.126 18.126 18.296 -0.170 RESID 643 (A): H 7.934 7.934 8.661 -0.727 RESID 644 (K): N 119.267 119.267 118.898 0.369 RESID 644 (K): HA 4.077 4.077 4.074 0.003 RESID 644 (K): C 177.962 177.962 178.589 -0.627 RESID 644 (K): CA 59.112 59.112 58.730 0.382 RESID 644 (K): CB 32.615 32.615 32.207 0.408 RESID 644 (K): H 7.976 7.976 7.960 0.016 RESID 645 (R): N 119.852 119.852 120.003 -0.151 RESID 645 (R): HA 4.144 4.144 4.052 0.092 RESID 645 (R): C 179.120 179.120 178.735 0.385 RESID 645 (R): CA 59.061 59.061 59.649 -0.588 RESID 645 (R): CB 30.373 30.373 30.042 0.331 RESID 645 (R): H 7.858 7.858 7.444 0.414 RESID 646 (I): N 119.154 119.154 119.169 -0.015 RESID 646 (I): HA 3.852 3.852 3.710 0.142 RESID 646 (I): C 178.465 178.465 177.649 0.816 RESID 646 (I): CA 63.897 63.897 65.111 -1.214 RESID 646 (I): CB 38.099 38.099 37.802 0.297 RESID 646 (I): H 8.062 8.062 8.568 -0.506 RESID 647 (A): N 123.362 123.362 122.003 1.359 RESID 647 (A): HA 4.250 4.250 4.040 0.210 RESID 647 (A): C 179.661 179.661 179.454 0.207 RESID 647 (A): CA 54.612 54.612 55.159 -0.547 RESID 647 (A): CB 18.442 18.442 18.407 0.035 RESID 647 (A): H 7.982 7.982 7.903 0.079 RESID 648 (E): N 116.558 116.558 116.956 -0.398 RESID 648 (E): HA 4.255 4.255 4.370 -0.115 RESID 648 (E): C 178.120 178.120 178.902 -0.782 RESID 648 (E): CA 58.045 58.045 57.898 0.147 RESID 648 (E): CB 29.968 29.968 29.164 0.804 RESID 648 (E): H 8.003 8.003 8.000 0.003 RESID 649 (M): N 118.063 118.063 117.840 0.223 RESID 649 (M): HA 4.341 4.341 4.343 -0.002 RESID 649 (M): C 177.201 177.201 177.833 -0.632 RESID 649 (M): CA 57.171 57.171 58.211 -1.040 RESID 649 (M): CB 32.859 32.859 33.514 -0.655 RESID 649 (M): H 7.891 7.891 7.828 0.063 RESID 650 (G): N 108.539 108.539 105.980 2.559 RESID 650 (G): C 171.582 171.582 174.207 -2.625 RESID 650 (G): CA 45.352 45.352 45.697 -0.345 RESID 650 (G): H 8.101 8.101 8.279 -0.178 RESID 651 (K): N 118.050 118.050 120.837 -2.787 RESID 651 (K): HA 3.474 3.474 4.309 -0.835 RESID 651 (K): CA 54.441 54.441 55.115 -0.674 RESID 651 (K): CB 31.510 31.510 31.831 -0.321 RESID 651 (K): H 6.851 6.851 8.193 -1.342 RESID 652 (P): HA 5.201 5.201 4.451 0.750 RESID 652 (P): C 176.376 176.376 175.909 0.467 RESID 652 (P): CA 62.151 62.151 62.521 -0.370 RESID 652 (P): CB 32.731 32.731 32.501 0.230 RESID 653 (V): N 111.326 111.326 113.521 -2.195 RESID 653 (V): HA 4.733 4.733 4.420 0.313 RESID 653 (V): C 175.388 175.388 174.952 0.436 RESID 653 (V): CA 59.019 59.019 58.684 0.335 RESID 653 (V): CB 37.544 37.544 34.459 3.084 RESID 653 (V): H 8.045 8.045 7.966 0.079 RESID 654 (L): N 120.185 120.185 121.098 -0.913 RESID 654 (L): HA 5.003 5.003 4.877 0.126 RESID 654 (L): C 178.278 178.278 177.599 0.679 RESID 654 (L): CA 54.433 54.433 54.507 -0.074 RESID 654 (L): CB 43.171 43.171 41.614 1.557 RESID 654 (L): H 8.688 8.688 8.410 0.278 RESID 655 (G): N 108.421 108.421 109.124 -0.703 RESID 655 (G): C 174.170 174.170 174.310 -0.140 RESID 655 (G): CA 44.245 44.245 44.666 -0.421 RESID 655 (G): H 8.834 8.834 8.255 0.579 RESID 656 (E): N 120.940 120.940 119.726 1.214 RESID 656 (E): HA 3.728 3.728 4.065 -0.337 RESID 656 (E): C 176.258 176.258 175.841 0.417 RESID 656 (E): CA 59.290 59.290 57.838 1.452 RESID 656 (E): CB 30.295 30.295 29.748 0.547 RESID 656 (E): H 8.744 8.744 8.446 0.298 RESID 657 (H): N 112.244 112.244 116.597 -4.353 RESID 657 (H): HA 5.674 5.674 4.902 0.772 RESID 657 (H): CA 51.066 51.066 53.164 -2.098 RESID 657 (H): CB 29.065 29.065 29.857 -0.792 RESID 657 (H): H 8.096 8.096 7.907 0.189 RESID 658 (P): HA 4.684 4.684 4.104 0.580 RESID 658 (P): C 174.343 174.343 174.819 -0.476 RESID 658 (P): CA 64.076 64.076 62.819 1.258 RESID 658 (P): CB 33.586 33.586 30.346 3.240 RESID 659 (K): N 120.271 120.271 116.700 3.571 RESID 659 (K): HA 5.418 5.418 4.874 0.544 RESID 659 (K): C 173.164 173.164 174.246 -1.082 RESID 659 (K): CA 55.458 55.458 55.409 0.049 RESID 659 (K): CB 35.868 35.868 36.435 -0.567 RESID 659 (K): H 7.689 7.689 7.439 0.250 RESID 660 (L): N 131.198 131.198 124.965 6.233 RESID 660 (L): HA 4.434 4.434 4.919 -0.485 RESID 660 (L): C 174.531 174.531 174.317 0.214 RESID 660 (L): CA 53.283 53.283 53.700 -0.417 RESID 660 (L): CB 44.075 44.075 45.459 -1.384 RESID 660 (L): H 8.955 8.955 8.804 0.151 RESID 661 (E): N 129.180 129.180 126.359 2.821 RESID 661 (E): HA 4.135 4.135 4.538 -0.403 RESID 661 (E): C 173.054 173.054 175.175 -2.121 RESID 661 (E): CA 55.017 55.017 55.898 -0.881 RESID 661 (E): CB 30.913 30.913 30.991 -0.078 RESID 661 (E): H 8.716 8.716 8.305 0.411 RESID 662 (V): N 129.019 129.019 125.573 3.446 RESID 662 (V): HA 3.987 3.987 4.819 -0.832 RESID 662 (V): C 174.338 174.338 174.458 -0.120 RESID 662 (V): CA 60.341 60.341 60.224 0.117 RESID 662 (V): CB 31.242 31.242 33.639 -2.397 RESID 662 (V): H 8.595 8.595 8.946 -0.351 RESID 663 (I): N 126.055 126.055 125.934 0.121 RESID 663 (I): HA 4.329 4.329 4.878 -0.549 RESID 663 (I): C 175.230 175.230 175.466 -0.236 RESID 663 (I): CA 59.644 59.644 58.612 1.032 RESID 663 (I): CB 38.628 38.628 40.178 -1.550 RESID 663 (I): H 8.497 8.497 8.246 0.251 RESID 664 (I): N 127.054 127.054 128.122 -1.068 RESID 664 (I): HA 4.337 4.337 4.679 -0.342 RESID 664 (I): CA 61.068 61.068 60.981 0.087 RESID 664 (I): CB 38.990 38.990 37.435 1.555 RESID 664 (I): H 9.081 9.081 8.868 0.213 RESID 670 (F): HA 4.542 4.542 4.602 -0.060 RESID 670 (F): C 175.319 175.319 173.954 1.365 RESID 670 (F): CA 57.841 57.841 57.957 -0.116 RESID 670 (F): CB 39.670 39.670 41.059 -1.389 RESID 671 (K): N 123.906 123.906 124.755 -0.849 RESID 671 (K): HA 4.322 4.322 4.454 -0.132 RESID 671 (K): C 175.912 175.912 175.000 0.912 RESID 671 (K): CA 55.951 55.951 55.047 0.904 RESID 671 (K): CB 33.449 33.449 34.185 -0.736 RESID 671 (K): H 8.068 8.068 7.682 0.386 RESID 672 (S): N 117.458 117.458 117.499 -0.041 RESID 672 (S): HA 4.454 4.454 4.629 -0.175 RESID 672 (S): C 174.757 174.757 174.105 0.652 RESID 672 (S): CA 58.328 58.328 58.718 -0.390 RESID 672 (S): CB 63.949 63.949 63.927 0.022 RESID 672 (S): H 8.306 8.306 8.362 -0.056 RESID 673 (T): N 115.639 115.639 115.128 0.511 RESID 673 (T): HA 4.950 4.950 4.644 0.306 RESID 673 (T): C 174.420 174.420 172.857 1.563 RESID 673 (T): CA 61.652 61.652 61.651 0.001 RESID 673 (T): CB 69.937 69.937 69.450 0.487 RESID 673 (T): H 8.113 8.113 8.255 -0.142 RESID 674 (V): N 120.957 120.957 120.072 0.885 RESID 674 (V): HA 4.225 4.225 3.825 0.400 RESID 674 (V): C 174.979 174.979 174.859 0.120 RESID 674 (V): CA 62.169 62.169 63.194 -1.025 RESID 674 (V): CB 32.937 32.937 31.032 1.905 RESID 674 (V): H 8.087 8.087 8.795 -0.708 N HA C CA CB H RESID 530 (G): -2.510 ----- -2.007 0.064 ----- -0.381 RESID 531 (I): -0.976 0.319 2.252 -1.282 -0.881 0.161 RESID 532 (F): -0.190 -0.157 0.357 1.070 -0.894 0.466 RESID 533 (T): 1.258 -0.262 -1.160 -0.506 -0.461 0.239 RESID 534 (F): 2.590 -0.078 1.910 5.600 -0.564 -0.237 RESID 535 (E): 0.008 0.056 ----- -0.195 0.926 1.745 RESID 536 (C): -1.958 -0.588 ----- -1.653 11.292 -0.074 RESID 537 (D): -4.821 -0.228 ----- 1.389 0.284 -0.761 RESID 538 (T): 0.595 0.506 ----- -0.272 0.939 -0.358 RESID 539 (I): 1.017 0.027 ----- -0.126 0.300 -0.109 RESID 540 (H): 1.646 -0.178 ----- -0.440 -1.863 0.035 RESID 541 (V): -3.659 -0.059 -0.666 -1.237 0.940 0.260 RESID 542 (S): 1.186 -0.418 1.207 0.210 -1.388 -0.157 RESID 543 (E): 3.326 -0.286 -2.444 -0.960 1.048 -0.401 RESID 544 (S): -5.559 0.064 -0.200 -2.402 1.298 -0.623 RESID 545 (I): 1.359 0.126 -2.632 0.329 1.024 0.176 RESID 546 (G): 4.162 ----- -0.486 -0.084 ----- 0.369 RESID 547 (V): 3.475 -0.207 -0.062 0.465 -0.845 0.087 RESID 548 (M): 1.018 -0.214 -1.068 -0.275 0.404 0.112 RESID 549 (E): 2.128 -0.135 0.109 0.558 -0.872 0.218 RESID 550 (V): -3.654 0.511 -0.044 -1.035 1.371 0.113 RESID 551 (K): -6.374 0.159 0.290 2.206 2.735 0.027 RESID 552 (V): -3.998 -0.731 -0.733 0.864 0.096 -0.055 RESID 553 (L): -2.101 -0.695 -1.558 1.284 -0.322 -0.514 RESID 554 (R): 2.602 -1.058 -0.015 -0.675 0.619 0.063 RESID 555 (T): 1.262 0.388 -1.658 -1.615 0.969 0.734 RESID 556 (S): -5.715 -0.579 -1.620 2.763 ----- 0.094 RESID 557 (G): -0.982 ----- -2.279 1.516 ----- -0.504 RESID 558 (A): -2.104 0.267 -0.877 -1.449 1.675 0.817 RESID 559 (R): -3.253 0.076 0.110 1.281 1.238 -0.360 RESID 560 (G): 0.350 ----- -0.093 -0.170 ----- 0.991 RESID 561 (T): -1.788 0.384 0.493 -1.648 -0.324 0.266 RESID 562 (V): 1.419 -0.042 0.282 -0.751 0.343 0.150 RESID 563 (I): 0.118 0.213 1.513 -0.489 -2.038 -0.361 RESID 564 (V): 0.862 -0.151 ----- 0.172 0.435 0.503 RESID 565 (P): ----- -0.186 -0.987 -0.007 0.945 ----- RESID 566 (F): 0.151 0.165 0.488 0.848 0.852 0.007 RESID 567 (R): -0.219 0.202 -0.193 0.582 0.329 0.068 RESID 568 (T): -5.772 0.879 1.010 -2.719 1.936 0.039 RESID 569 (V): -5.829 0.171 2.052 0.655 2.200 0.114 RESID 570 (E): -1.855 0.185 0.720 3.691 0.838 0.197 RESID 571 (G): 1.295 ----- 0.683 0.825 ----- -0.628 RESID 572 (T): 2.152 -0.244 4.065 2.666 0.297 0.946 RESID 573 (A): -3.199 -0.152 0.504 -0.604 -1.843 1.146 RESID 574 (K): 1.938 0.234 -0.862 -2.325 1.188 0.411 RESID 575 (G): 4.785 ----- 2.793 -1.393 ----- 1.012 RESID 576 (G): 3.406 ----- 0.558 0.995 ----- 1.035 RESID 577 (G): -6.042 ----- -0.440 0.064 ----- -0.107 RESID 578 (E): 2.284 0.050 -0.333 0.804 -2.658 -0.479 RESID 579 (D): -3.038 0.711 0.962 0.163 0.741 0.664 RESID 580 (F): 2.164 -0.037 -0.397 0.743 -1.266 0.688 RESID 581 (E): -0.756 -0.477 -0.674 -0.256 -1.293 -0.436 RESID 582 (D): -2.114 -0.229 0.138 1.006 0.333 -0.177 RESID 583 (A): -6.476 0.433 -1.442 0.785 1.999 0.260 RESID 584 (Y): -1.702 -0.215 0.106 0.160 -0.368 0.356 RESID 585 (G): -0.547 ----- 0.118 0.701 ----- 0.157 RESID 586 (E): 0.107 -0.087 -0.380 0.203 -0.305 0.107 RESID 587 (L): 0.998 -0.172 -0.874 -0.378 0.140 0.168 RESID 588 (E): -0.177 0.402 -0.570 -1.247 1.168 -0.161 RESID 589 (F): 1.569 -0.217 0.063 -1.115 -2.338 0.047 RESID 590 (K): -0.238 ----- -0.221 1.272 -2.289 0.782 RESID 591 (N): 0.189 0.119 -0.111 0.303 1.649 -0.679 RESID 592 (D): 0.483 -0.099 -2.665 1.904 -0.312 1.031 RESID 593 (E): 1.478 0.511 1.469 -0.003 3.842 -0.676 RESID 594 (T): 0.422 0.393 -0.231 -1.311 1.678 0.849 RESID 595 (V): 1.632 0.408 -0.564 1.469 1.688 0.149 RESID 596 (K): 0.809 0.037 0.499 -1.261 1.094 -0.737 RESID 597 (T): -3.768 -0.062 0.153 -0.393 0.375 -0.073 RESID 598 (I): -1.009 -0.120 -0.391 0.838 1.078 0.156 RESID 599 (R): -0.577 0.094 0.624 -0.256 -0.286 -0.288 RESID 600 (V): -2.279 0.278 0.190 0.165 0.971 -0.393 RESID 601 (K): 1.208 -0.115 -1.546 0.338 -0.285 0.876 RESID 602 (I): 1.965 0.042 0.941 0.034 -0.477 -0.198 RESID 603 (V): 5.800 -0.358 ----- 2.917 -1.102 -0.870 RESID 604 (D): 1.903 0.215 ----- -0.839 -0.945 0.274 RESID 611 (Q): -1.907 -0.137 ----- 2.402 -0.632 -0.362 RESID 612 (E): 0.001 -0.005 -0.522 0.051 3.809 -0.550 RESID 613 (N): -4.392 0.310 0.621 -2.244 -0.184 -0.390 RESID 614 (F): -4.368 -0.306 -1.600 0.412 -1.001 -0.256 RESID 615 (F): 1.213 0.499 1.633 0.021 0.645 0.674 RESID 616 (I): 0.052 -0.439 -0.840 0.959 -2.384 1.000 RESID 617 (A): -0.573 -0.119 0.915 1.492 -0.271 1.051 RESID 618 (L): 0.200 0.392 -0.557 0.120 1.534 0.132 RESID 619 (G): -0.147 ----- -2.918 -2.580 ----- 0.071 RESID 620 (E): -2.657 -0.335 ----- 0.491 -3.235 -0.424 RESID 621 (P): ----- 0.162 0.330 -0.807 0.407 ----- RESID 622 (K): 0.362 -0.131 ----- -0.082 -1.825 0.035 RESID 623 (W): 2.066 0.314 ----- -1.334 0.945 0.332 RESID 624 (M): -0.949 0.082 ----- 0.484 -1.496 0.552 RESID 625 (E): -4.889 -0.095 ----- -0.066 -0.438 -0.928 RESID 626 (R): ----- -0.118 0.511 0.089 0.986 ----- RESID 627 (G): -2.063 ----- -0.151 0.341 ----- 0.097 RESID 628 (I): -0.975 0.173 0.611 -1.857 0.865 -0.553 RESID 629 (S): -3.208 -0.093 1.355 1.158 -0.963 0.013 RESID 630 (E): 0.384 -0.256 0.638 0.772 -0.297 -0.090 RESID 631 (V): -5.892 -0.139 0.251 0.767 1.181 -0.527 RESID 632 (T): -2.935 ----- -0.221 -2.677 1.181 -0.276 RESID 633 (D): 0.415 0.045 0.275 0.094 0.015 0.222 RESID 634 (R): -0.813 -0.221 0.125 0.929 -0.200 0.252 RESID 635 (K): -2.541 -0.167 1.476 0.665 -1.127 -0.120 RESID 636 (L): 0.079 -0.199 2.267 1.897 -2.361 -0.331 RESID 637 (T): -1.683 0.050 -0.440 -1.305 0.967 0.599 RESID 638 (V): -0.388 0.114 0.880 0.155 -0.001 -0.110 RESID 639 (E): 0.846 0.143 0.456 -0.821 0.305 0.020 RESID 640 (E): 2.754 -0.075 -0.106 -0.050 1.531 0.250 RESID 641 (E): 1.107 0.030 0.805 -0.500 -0.331 0.478 RESID 642 (E): 2.503 -0.074 -0.721 0.097 -0.041 0.465 RESID 643 (A): -1.860 0.025 0.622 -0.238 -0.170 -0.727 RESID 644 (K): 0.369 0.003 -0.627 0.382 0.408 0.016 RESID 645 (R): -0.151 0.092 0.385 -0.588 0.331 0.414 RESID 646 (I): -0.015 0.142 0.816 -1.214 0.297 -0.506 RESID 647 (A): 1.359 0.210 0.207 -0.547 0.035 0.079 RESID 648 (E): -0.398 -0.115 -0.782 0.147 0.804 0.003 RESID 649 (M): 0.223 -0.002 -0.632 -1.040 -0.655 0.063 RESID 650 (G): 2.559 ----- -2.625 -0.345 ----- -0.178 RESID 651 (K): -2.787 -0.835 ----- -0.674 -0.321 -1.342 RESID 652 (P): ----- 0.750 0.467 -0.370 0.230 ----- RESID 653 (V): -2.195 0.313 0.436 0.335 3.084 0.079 RESID 654 (L): -0.913 0.126 0.679 -0.074 1.557 0.278 RESID 655 (G): -0.703 ----- -0.140 -0.421 ----- 0.579 RESID 656 (E): 1.214 -0.337 0.417 1.452 0.547 0.298 RESID 657 (H): -4.353 0.772 ----- -2.098 -0.792 0.189 RESID 658 (P): ----- 0.580 -0.476 1.258 3.240 ----- RESID 659 (K): 3.571 0.544 -1.082 0.049 -0.567 0.250 RESID 660 (L): 6.233 -0.485 0.214 -0.417 -1.384 0.151 RESID 661 (E): 2.821 -0.403 -2.121 -0.881 -0.078 0.411 RESID 662 (V): 3.446 -0.832 -0.120 0.117 -2.397 -0.351 RESID 663 (I): 0.121 -0.549 -0.236 1.032 -1.550 0.251 RESID 664 (I): -1.068 -0.342 ----- 0.087 1.555 0.213 RESID 670 (F): ----- -0.060 1.365 -0.116 -1.389 ----- RESID 671 (K): -0.849 -0.132 0.912 0.904 -0.736 0.386 RESID 672 (S): -0.041 -0.175 0.652 -0.390 0.022 -0.056 RESID 673 (T): 0.511 0.306 1.563 0.001 0.487 -0.142 RESID 674 (V): 0.885 0.400 0.120 -1.025 1.905 -0.708 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 129 Average Difference: 0.386 +/- 2.578 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 146 Average Difference: 0.016 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 116 Average Difference: 0.006 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 135 Average Difference: -0.062 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.669 ppm Count: 121 Average Difference: -0.239 +/- 1.659 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 129 Average Difference: -0.078 +/- 0.497 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 126.922 -1.816 RESID 529 (A): HA 4.490 4.490 4.449 0.041 RESID 529 (A): CA 53.394 53.394 51.440 1.954 RESID 529 (A): CB 19.131 19.131 19.508 -0.377 RESID 529 (A): H 8.245 8.245 7.470 0.775 RESID 530 (G): N 107.513 107.513 109.276 -1.763 RESID 530 (G): C 171.617 171.617 173.766 -2.149 RESID 530 (G): CA 44.529 44.529 44.062 0.467 RESID 530 (G): H 7.365 7.365 7.731 -0.366 RESID 531 (I): N 121.275 121.275 121.169 0.106 RESID 531 (I): HA 4.672 4.672 4.195 0.477 RESID 531 (I): C 177.630 177.630 175.199 2.431 RESID 531 (I): CA 60.320 60.320 62.185 -1.865 RESID 531 (I): CB 37.838 37.838 38.504 -0.666 RESID 531 (I): H 8.100 8.100 8.037 0.063 RESID 532 (F): N 126.918 126.918 126.412 0.506 RESID 532 (F): HA 5.333 5.333 5.541 -0.208 RESID 532 (F): C 175.636 175.636 175.514 0.122 RESID 532 (F): CA 57.659 57.659 56.789 0.870 RESID 532 (F): CB 41.159 41.159 41.706 -0.547 RESID 532 (F): H 8.857 8.857 8.628 0.229 RESID 533 (T): N 117.502 117.502 115.400 2.102 RESID 533 (T): HA 4.521 4.521 4.796 -0.275 RESID 533 (T): C 171.776 171.776 172.972 -1.196 RESID 533 (T): CA 60.237 60.237 60.584 -0.347 RESID 533 (T): CB 70.660 70.660 71.138 -0.478 RESID 533 (T): H 8.896 8.896 8.631 0.265 RESID 534 (F): N 123.348 123.348 119.660 3.688 RESID 534 (F): HA 5.256 5.256 5.373 -0.117 RESID 534 (F): C 178.264 178.264 176.818 1.446 RESID 534 (F): CA 60.092 60.092 54.277 5.815 RESID 534 (F): CB 40.134 40.134 40.791 -0.657 RESID 534 (F): H 8.700 8.700 8.725 -0.025 RESID 535 (E): N 119.865 119.865 120.531 -0.666 RESID 535 (E): HA 4.183 4.183 4.120 0.063 RESID 535 (E): CA 59.084 59.084 59.738 -0.654 RESID 535 (E): CB 31.337 31.337 30.443 0.894 RESID 535 (E): H 10.409 10.409 8.609 1.800 RESID 536 (C): N 112.803 112.803 112.414 0.389 RESID 536 (C): HA 4.034 4.034 4.607 -0.573 RESID 536 (C): CA 54.827 54.827 57.595 -2.768 RESID 536 (C): CB 42.197 42.197 31.296 10.901 RESID 536 (C): H 7.573 7.573 7.968 -0.395 RESID 537 (D): N 111.845 111.845 116.928 -5.083 RESID 537 (D): HA 4.854 4.854 5.077 -0.223 RESID 537 (D): CA 55.291 55.291 54.048 1.243 RESID 537 (D): CB 42.321 42.321 41.937 0.384 RESID 537 (D): H 7.842 7.842 8.572 -0.730 RESID 538 (T): N 116.258 116.258 116.090 0.168 RESID 538 (T): HA 5.499 5.499 5.053 0.446 RESID 538 (T): CA 61.435 61.435 61.734 -0.299 RESID 538 (T): CB 72.869 72.869 71.672 1.197 RESID 538 (T): H 7.267 7.267 7.649 -0.382 RESID 539 (I): N 124.508 124.508 124.236 0.272 RESID 539 (I): HA 4.598 4.598 4.656 -0.058 RESID 539 (I): CA 59.533 59.533 59.402 0.131 RESID 539 (I): CB 42.799 42.799 41.940 0.859 RESID 539 (I): H 8.999 8.999 9.033 -0.034 RESID 540 (H): N 124.190 124.190 123.418 0.772 RESID 540 (H): HA 5.411 5.411 5.630 -0.219 RESID 540 (H): CA 54.368 54.368 54.434 -0.066 RESID 540 (H): CB 30.304 30.304 32.870 -2.566 RESID 540 (H): H 8.448 8.448 8.514 -0.066 RESID 541 (V): N 117.397 117.397 120.678 -3.281 RESID 541 (V): HA 4.675 4.675 4.827 -0.152 RESID 541 (V): C 173.626 173.626 174.157 -0.531 RESID 541 (V): CA 58.740 58.740 59.068 -0.328 RESID 541 (V): CB 36.067 36.067 35.265 0.802 RESID 541 (V): H 9.251 9.251 9.183 0.068 RESID 542 (S): N 116.666 116.666 114.779 1.887 RESID 542 (S): HA 4.462 4.462 4.906 -0.444 RESID 542 (S): C 176.302 176.302 175.419 0.883 RESID 542 (S): CA 57.219 57.219 56.335 0.884 RESID 542 (S): CB 63.946 63.946 65.287 -1.341 RESID 542 (S): H 8.264 8.264 8.352 -0.088 RESID 543 (E): N 125.811 125.811 124.481 1.330 RESID 543 (E): HA 3.840 3.840 4.152 -0.312 RESID 543 (E): C 175.878 175.878 178.162 -2.284 RESID 543 (E): CA 58.136 58.136 60.127 -1.992 RESID 543 (E): CB 30.006 30.006 29.256 0.750 RESID 543 (E): H 8.699 8.699 8.995 -0.296 RESID 544 (S): N 108.983 108.983 113.542 -4.559 RESID 544 (S): HA 4.362 4.362 4.303 0.059 RESID 544 (S): C 175.049 175.049 175.372 -0.323 RESID 544 (S): CA 57.579 57.579 60.113 -2.534 RESID 544 (S): CB 63.680 63.680 62.896 0.784 RESID 544 (S): H 7.884 7.884 7.711 0.173 RESID 545 (I): N 121.625 121.625 119.720 1.905 RESID 545 (I): HA 3.970 3.970 3.971 -0.001 RESID 545 (I): C 174.330 174.330 177.030 -2.700 RESID 545 (I): CA 63.143 63.143 62.873 0.270 RESID 545 (I): CB 39.126 39.126 38.258 0.868 RESID 545 (I): H 7.560 7.560 7.426 0.134 RESID 546 (G): N 112.886 112.886 108.764 4.122 RESID 546 (G): C 172.439 172.439 173.049 -0.610 RESID 546 (G): CA 46.135 46.135 46.542 -0.407 RESID 546 (G): H 8.632 8.632 8.377 0.255 RESID 547 (V): N 125.744 125.744 121.921 3.823 RESID 547 (V): HA 4.495 4.495 4.798 -0.303 RESID 547 (V): C 175.111 175.111 175.138 -0.027 RESID 547 (V): CA 61.410 61.410 61.596 -0.186 RESID 547 (V): CB 33.597 33.597 34.805 -1.208 RESID 547 (V): H 7.926 7.926 7.868 0.058 RESID 548 (M): N 127.617 127.617 126.623 0.994 RESID 548 (M): HA 4.572 4.572 4.835 -0.263 RESID 548 (M): C 173.606 173.606 174.966 -1.360 RESID 548 (M): CA 54.344 54.344 54.603 -0.259 RESID 548 (M): CB 35.116 35.116 34.921 0.195 RESID 548 (M): H 9.067 9.067 8.871 0.196 RESID 549 (E): N 123.813 123.813 121.580 2.233 RESID 549 (E): HA 5.275 5.275 5.500 -0.225 RESID 549 (E): C 175.567 175.567 175.661 -0.094 RESID 549 (E): CA 55.009 55.009 54.483 0.527 RESID 549 (E): CB 32.791 32.791 33.739 -0.948 RESID 549 (E): H 8.456 8.456 8.176 0.280 RESID 550 (V): N 120.851 120.851 119.919 0.932 RESID 550 (V): HA 4.574 4.574 4.433 0.141 RESID 550 (V): C 174.302 174.302 174.394 -0.092 RESID 550 (V): CA 59.507 59.507 59.842 -0.335 RESID 550 (V): CB 35.123 35.123 35.051 0.072 RESID 550 (V): H 8.906 8.906 8.396 0.510 RESID 551 (K): N 121.748 121.748 126.253 -4.505 RESID 551 (K): HA 4.705 4.705 4.763 -0.058 RESID 551 (K): C 175.710 175.710 175.958 -0.248 RESID 551 (K): CA 56.476 56.476 55.632 0.844 RESID 551 (K): CB 34.874 34.874 33.263 1.611 RESID 551 (K): H 8.570 8.570 8.422 0.148 RESID 552 (V): N 121.485 121.485 124.201 -2.716 RESID 552 (V): HA 4.013 4.013 4.606 -0.593 RESID 552 (V): C 174.213 174.213 175.046 -0.833 RESID 552 (V): CA 62.624 62.624 61.850 0.774 RESID 552 (V): CB 33.168 33.168 33.250 -0.082 RESID 552 (V): H 8.920 8.920 8.955 -0.035 RESID 553 (L): N 125.296 125.296 125.823 -0.527 RESID 553 (L): HA 4.882 4.882 5.800 -0.918 RESID 553 (L): C 174.656 174.656 175.665 -1.009 RESID 553 (L): CA 53.946 53.946 52.533 1.413 RESID 553 (L): CB 43.713 43.713 45.708 -1.995 RESID 553 (L): H 8.844 8.844 9.529 -0.685 RESID 554 (R): N 122.811 122.811 120.088 2.723 RESID 554 (R): HA 3.797 3.797 4.962 -1.165 RESID 554 (R): C 175.732 175.732 175.738 -0.006 RESID 554 (R): CA 53.663 53.663 54.310 -0.647 RESID 554 (R): CB 33.848 33.848 33.536 0.312 RESID 554 (R): H 8.135 8.135 8.107 0.028 RESID 555 (T): N 118.980 118.980 117.337 1.643 RESID 555 (T): HA 4.679 4.679 4.257 0.422 RESID 555 (T): C 174.418 174.418 175.975 -1.557 RESID 555 (T): CA 60.086 60.086 62.135 -2.049 RESID 555 (T): CB 71.330 71.330 70.295 1.035 RESID 555 (T): H 8.911 8.911 8.116 0.795 RESID 556 (S): N 112.158 112.158 115.630 -3.472 RESID 556 (S): HA 3.751 3.751 4.309 -0.558 RESID 556 (S): C 174.080 174.080 175.712 -1.632 RESID 556 (S): CA 62.080 62.080 59.174 2.906 RESID 556 (S): H 8.661 8.661 8.500 0.161 RESID 557 (G): N 108.479 108.479 108.643 -0.164 RESID 557 (G): C 171.501 171.501 173.516 -2.015 RESID 557 (G): CA 45.598 45.598 44.163 1.435 RESID 557 (G): H 7.715 7.715 8.222 -0.507 RESID 558 (A): N 121.977 121.977 123.816 -1.839 RESID 558 (A): HA 4.567 4.567 4.247 0.320 RESID 558 (A): C 176.241 176.241 176.950 -0.709 RESID 558 (A): CA 49.870 49.870 51.869 -1.999 RESID 558 (A): CB 19.889 19.889 18.369 1.520 RESID 558 (A): H 8.037 8.037 7.401 0.636 RESID 559 (R): N 119.461 119.461 124.928 -5.467 RESID 559 (R): HA 4.445 4.445 4.647 -0.202 RESID 559 (R): C 176.962 176.962 176.579 0.383 RESID 559 (R): CA 56.574 56.574 54.347 2.227 RESID 559 (R): CB 30.524 30.524 31.050 -0.526 RESID 559 (R): H 8.056 8.056 8.149 -0.093 RESID 560 (G): N 114.916 114.916 114.148 0.768 RESID 560 (G): C 173.239 173.239 173.061 0.178 RESID 560 (G): CA 44.755 44.755 44.793 -0.038 RESID 560 (G): H 9.305 9.305 8.777 0.528 RESID 561 (T): N 116.156 116.156 116.856 -0.700 RESID 561 (T): HA 5.802 5.802 5.624 0.178 RESID 561 (T): C 174.797 174.797 174.036 0.761 RESID 561 (T): CA 61.473 61.473 61.945 -0.472 RESID 561 (T): CB 69.910 69.910 71.071 -1.161 RESID 561 (T): H 8.751 8.751 8.402 0.349 RESID 562 (V): N 128.765 128.765 125.426 3.339 RESID 562 (V): HA 4.983 4.983 5.268 -0.285 RESID 562 (V): C 174.086 174.086 173.103 0.983 RESID 562 (V): CA 60.297 60.297 59.435 0.862 RESID 562 (V): CB 36.488 36.488 35.714 0.774 RESID 562 (V): H 9.577 9.577 9.551 0.026 RESID 563 (I): N 126.678 126.678 125.135 1.543 RESID 563 (I): HA 5.269 5.269 5.186 0.083 RESID 563 (I): C 175.626 175.626 173.925 1.701 RESID 563 (I): CA 58.481 58.481 58.731 -0.251 RESID 563 (I): CB 39.476 39.476 41.950 -2.474 RESID 563 (I): H 8.845 8.845 9.231 -0.386 RESID 564 (V): N 127.918 127.918 127.124 0.794 RESID 564 (V): HA 4.415 4.415 4.579 -0.164 RESID 564 (V): CA 59.018 59.018 58.591 0.427 RESID 564 (V): CB 34.655 34.655 33.976 0.679 RESID 564 (V): H 9.327 9.327 8.843 0.484 RESID 565 (P): HA 5.206 5.206 5.425 -0.219 RESID 565 (P): C 175.686 175.686 176.593 -0.907 RESID 565 (P): CA 62.115 62.115 62.007 0.108 RESID 565 (P): CB 33.384 33.384 32.638 0.746 RESID 566 (F): N 115.589 115.589 115.850 -0.261 RESID 566 (F): HA 5.837 5.837 5.736 0.101 RESID 566 (F): C 173.985 173.985 173.493 0.492 RESID 566 (F): CA 56.602 56.602 55.728 0.874 RESID 566 (F): CB 44.080 44.080 43.303 0.777 RESID 566 (F): H 8.494 8.494 8.459 0.035 RESID 567 (R): N 115.601 115.601 116.054 -0.453 RESID 567 (R): HA 5.486 5.486 5.326 0.160 RESID 567 (R): C 175.280 175.280 175.224 0.056 RESID 567 (R): CA 55.483 55.483 55.151 0.332 RESID 567 (R): CB 33.484 33.484 33.267 0.217 RESID 567 (R): H 8.608 8.608 8.870 -0.262 RESID 568 (T): N 111.816 111.816 118.305 -6.489 RESID 568 (T): HA 5.511 5.511 4.627 0.884 RESID 568 (T): C 175.407 175.407 174.333 1.074 RESID 568 (T): CA 60.831 60.831 63.933 -3.102 RESID 568 (T): CB 71.329 71.329 69.760 1.569 RESID 568 (T): H 8.488 8.488 8.744 -0.256 RESID 569 (V): N 122.594 122.594 128.831 -6.237 RESID 569 (V): HA 4.484 4.484 4.389 0.095 RESID 569 (V): C 176.060 176.060 174.563 1.497 RESID 569 (V): CA 61.574 61.574 60.823 0.751 RESID 569 (V): CB 36.252 36.252 33.279 2.973 RESID 569 (V): H 9.386 9.386 9.460 -0.074 RESID 570 (E): N 125.308 125.308 127.262 -1.954 RESID 570 (E): HA 4.530 4.530 4.301 0.229 RESID 570 (E): C 176.554 176.554 175.378 1.176 RESID 570 (E): CA 58.796 58.796 56.070 2.726 RESID 570 (E): CB 30.491 30.491 29.824 0.667 RESID 570 (E): H 9.057 9.057 8.792 0.265 RESID 571 (G): N 112.019 112.019 111.316 0.703 RESID 571 (G): C 175.080 175.080 173.977 1.103 RESID 571 (G): CA 46.187 46.187 45.333 0.854 RESID 571 (G): H 7.712 7.712 8.417 -0.705 RESID 572 (T): N 119.895 119.895 117.289 2.606 RESID 572 (T): HA 4.365 4.365 4.618 -0.253 RESID 572 (T): C 176.824 176.824 172.755 4.069 RESID 572 (T): CA 63.722 63.722 60.953 2.769 RESID 572 (T): CB 69.515 69.515 69.066 0.449 RESID 572 (T): H 8.959 8.959 8.075 0.884 RESID 573 (A): N 125.682 125.682 129.384 -3.702 RESID 573 (A): HA 4.755 4.755 4.756 -0.001 RESID 573 (A): C 176.378 176.378 175.822 0.556 RESID 573 (A): CA 51.093 51.093 51.809 -0.716 RESID 573 (A): CB 19.157 19.157 21.155 -1.998 RESID 573 (A): H 9.537 9.537 8.487 1.050 RESID 574 (K): N 121.739 121.739 119.879 1.860 RESID 574 (K): HA 4.536 4.536 4.264 0.272 RESID 574 (K): C 176.900 176.900 177.593 -0.693 RESID 574 (K): CA 53.714 53.714 55.160 -1.446 RESID 574 (K): CB 34.079 34.079 32.769 1.310 RESID 574 (K): H 9.681 9.681 9.103 0.578 RESID 575 (G): N 112.121 112.121 106.470 5.651 RESID 575 (G): C 177.301 177.301 174.984 2.317 RESID 575 (G): CA 42.909 42.909 44.338 -1.429 RESID 575 (G): H 9.328 9.328 7.020 2.308 RESID 576 (G): N 111.344 111.344 109.297 2.047 RESID 576 (G): C 175.524 175.524 174.611 0.913 RESID 576 (G): CA 46.970 46.970 46.261 0.709 RESID 576 (G): H 9.250 9.250 8.371 0.879 RESID 577 (G): N 104.364 104.364 110.146 -5.782 RESID 577 (G): C 173.186 173.186 174.196 -1.010 RESID 577 (G): CA 44.785 44.785 45.363 -0.578 RESID 577 (G): H 7.980 7.980 7.966 0.014 RESID 578 (E): N 121.636 121.636 120.702 0.934 RESID 578 (E): HA 4.221 4.221 4.308 -0.087 RESID 578 (E): C 175.506 175.506 176.765 -1.259 RESID 578 (E): CA 58.572 58.572 57.951 0.621 RESID 578 (E): CB 28.251 28.251 30.596 -2.345 RESID 578 (E): H 7.230 7.230 7.869 -0.639 RESID 579 (D): N 111.867 111.867 114.874 -3.007 RESID 579 (D): HA 5.384 5.384 4.700 0.684 RESID 579 (D): C 176.690 176.690 175.147 1.543 RESID 579 (D): CA 55.157 55.157 55.274 -0.117 RESID 579 (D): CB 42.846 42.846 42.824 0.022 RESID 579 (D): H 8.645 8.645 7.554 1.091 RESID 580 (F): N 116.532 116.532 111.973 4.559 RESID 580 (F): HA 4.996 4.996 4.880 0.116 RESID 580 (F): C 173.037 173.037 173.022 0.015 RESID 580 (F): CA 56.284 56.284 55.334 0.950 RESID 580 (F): CB 40.029 40.029 40.578 -0.548 RESID 580 (F): H 7.630 7.630 6.737 0.893 RESID 581 (E): N 119.916 119.916 120.011 -0.095 RESID 581 (E): HA 4.256 4.256 4.778 -0.522 RESID 581 (E): C 175.507 175.507 176.459 -0.952 RESID 581 (E): CA 55.237 55.237 55.541 -0.304 RESID 581 (E): CB 30.264 30.264 31.627 -1.363 RESID 581 (E): H 8.297 8.297 8.559 -0.262 RESID 582 (D): N 124.005 124.005 123.847 0.158 RESID 582 (D): HA 4.473 4.473 4.624 -0.151 RESID 582 (D): C 175.392 175.392 174.936 0.456 RESID 582 (D): CA 55.604 55.604 54.577 1.027 RESID 582 (D): CB 41.622 41.622 41.333 0.289 RESID 582 (D): H 8.353 8.353 8.556 -0.203 RESID 583 (A): N 124.597 124.597 130.983 -6.386 RESID 583 (A): HA 4.913 4.913 4.552 0.361 RESID 583 (A): C 174.334 174.334 175.827 -1.493 RESID 583 (A): CA 51.847 51.847 51.069 0.778 RESID 583 (A): CB 22.199 22.199 19.986 2.213 RESID 583 (A): H 8.657 8.657 8.502 0.155 RESID 584 (Y): N 118.797 118.797 120.699 -1.902 RESID 584 (Y): HA 4.750 4.750 5.013 -0.263 RESID 584 (Y): C 174.440 174.440 174.360 0.080 RESID 584 (Y): CA 55.517 55.517 55.291 0.226 RESID 584 (Y): CB 40.191 40.191 40.572 -0.381 RESID 584 (Y): H 7.913 7.913 7.498 0.415 RESID 585 (G): N 107.684 107.684 108.270 -0.586 RESID 585 (G): C 171.312 171.312 171.198 0.114 RESID 585 (G): CA 45.414 45.414 44.801 0.613 RESID 585 (G): H 7.101 7.101 7.002 0.099 RESID 586 (E): N 119.311 119.311 119.239 0.072 RESID 586 (E): HA 4.858 4.858 4.991 -0.133 RESID 586 (E): C 175.356 175.356 175.747 -0.391 RESID 586 (E): CA 55.158 55.158 54.926 0.232 RESID 586 (E): CB 33.022 33.022 33.384 -0.362 RESID 586 (E): H 8.472 8.472 8.376 0.096 RESID 587 (L): N 124.179 124.179 123.161 1.018 RESID 587 (L): HA 4.603 4.603 4.826 -0.223 RESID 587 (L): C 175.087 175.087 176.098 -1.011 RESID 587 (L): CA 53.343 53.343 53.704 -0.361 RESID 587 (L): CB 44.581 44.581 44.384 0.197 RESID 587 (L): H 8.963 8.963 8.811 0.152 RESID 588 (E): N 125.384 125.384 125.488 -0.104 RESID 588 (E): HA 4.860 4.860 4.445 0.415 RESID 588 (E): C 174.493 174.493 175.032 -0.539 RESID 588 (E): CA 55.222 55.222 56.824 -1.602 RESID 588 (E): CB 31.439 31.439 30.720 0.719 RESID 588 (E): H 8.740 8.740 8.898 -0.158 RESID 589 (F): N 127.941 127.941 126.367 1.574 RESID 589 (F): HA 4.750 4.750 4.932 -0.182 RESID 589 (F): C 175.073 175.073 174.630 0.443 RESID 589 (F): CA 56.483 56.483 57.468 -0.985 RESID 589 (F): CB 39.888 39.888 42.168 -2.280 RESID 589 (F): H 9.476 9.476 9.521 -0.045 RESID 590 (K): N 121.653 121.653 124.218 -2.565 RESID 590 (K): C 176.871 176.871 177.738 -0.867 RESID 590 (K): CA 55.738 55.738 54.564 1.174 RESID 590 (K): CB 33.296 33.296 34.571 -1.275 RESID 590 (K): H 9.276 9.276 8.130 1.146 RESID 591 (N): N 120.637 120.637 120.999 -0.362 RESID 591 (N): HA 4.721 4.721 4.504 0.217 RESID 591 (N): C 176.269 176.269 176.576 -0.307 RESID 591 (N): CA 56.270 56.270 56.218 0.052 RESID 591 (N): CB 40.229 40.229 38.515 1.714 RESID 591 (N): H 8.354 8.354 9.109 -0.755 RESID 592 (D): N 118.670 118.670 118.073 0.597 RESID 592 (D): HA 4.482 4.482 4.614 -0.132 RESID 592 (D): C 175.204 175.204 178.103 -2.899 RESID 592 (D): CA 57.692 57.692 55.454 2.238 RESID 592 (D): CB 40.237 40.237 40.706 -0.469 RESID 592 (D): H 9.453 9.453 8.556 0.897 RESID 593 (E): N 120.467 120.467 118.269 2.198 RESID 593 (E): HA 4.679 4.679 4.099 0.580 RESID 593 (E): C 178.504 178.504 176.625 1.879 RESID 593 (E): CA 57.324 57.324 57.255 0.069 RESID 593 (E): CB 31.216 31.216 28.149 3.067 RESID 593 (E): H 8.265 8.265 8.658 -0.393 RESID 594 (T): N 111.250 111.250 111.165 0.085 RESID 594 (T): HA 4.895 4.895 4.584 0.311 RESID 594 (T): C 173.546 173.546 173.773 -0.227 RESID 594 (T): CA 62.349 62.349 63.463 -1.114 RESID 594 (T): CB 70.566 70.566 68.839 1.727 RESID 594 (T): H 8.849 8.849 8.003 0.846 RESID 595 (V): N 119.885 119.885 118.396 1.489 RESID 595 (V): HA 5.473 5.473 5.160 0.313 RESID 595 (V): C 174.332 174.332 174.788 -0.456 RESID 595 (V): CA 61.526 61.526 59.977 1.549 RESID 595 (V): CB 35.050 35.050 33.271 1.779 RESID 595 (V): H 7.606 7.606 7.418 0.188 RESID 596 (K): N 125.638 125.638 126.654 -1.016 RESID 596 (K): HA 4.633 4.633 4.611 0.022 RESID 596 (K): C 174.742 174.742 174.312 0.430 RESID 596 (K): CA 53.347 53.347 53.854 -0.507 RESID 596 (K): CB 37.385 37.385 35.923 1.462 RESID 596 (K): H 8.481 8.481 9.116 -0.635 RESID 597 (T): N 110.601 110.601 112.537 -1.936 RESID 597 (T): HA 5.306 5.306 5.323 -0.017 RESID 597 (T): C 173.730 173.730 173.295 0.435 RESID 597 (T): CA 60.180 60.180 60.508 -0.328 RESID 597 (T): CB 71.976 71.976 71.897 0.079 RESID 597 (T): H 7.941 7.941 8.067 -0.126 RESID 598 (I): N 122.366 122.366 122.637 -0.271 RESID 598 (I): HA 3.787 3.787 3.896 -0.109 RESID 598 (I): C 174.183 174.183 174.106 0.077 RESID 598 (I): CA 60.706 60.706 59.956 0.750 RESID 598 (I): CB 41.595 41.595 40.676 0.919 RESID 598 (I): H 8.779 8.779 8.456 0.323 RESID 599 (R): N 125.661 125.661 126.310 -0.649 RESID 599 (R): HA 5.421 5.421 5.346 0.075 RESID 599 (R): C 175.780 175.780 175.253 0.527 RESID 599 (R): CA 54.413 54.413 54.673 -0.260 RESID 599 (R): CB 32.629 32.629 32.660 -0.031 RESID 599 (R): H 8.086 8.086 8.378 -0.292 RESID 600 (V): N 121.446 121.446 125.378 -3.932 RESID 600 (V): HA 4.686 4.686 4.410 0.276 RESID 600 (V): C 174.641 174.641 174.714 -0.073 RESID 600 (V): CA 60.556 60.556 60.055 0.501 RESID 600 (V): CB 36.179 36.179 34.698 1.481 RESID 600 (V): H 8.438 8.438 8.878 -0.440 RESID 601 (K): N 129.467 129.467 127.045 2.422 RESID 601 (K): HA 4.594 4.594 4.694 -0.100 RESID 601 (K): C 174.488 174.488 176.287 -1.799 RESID 601 (K): CA 56.530 56.530 55.950 0.580 RESID 601 (K): CB 33.186 33.186 33.056 0.130 RESID 601 (K): H 9.522 9.522 8.707 0.815 RESID 602 (I): N 128.157 128.157 124.676 3.481 RESID 602 (I): HA 4.307 4.307 4.328 -0.021 RESID 602 (I): C 176.545 176.545 175.163 1.382 RESID 602 (I): CA 58.680 58.680 58.812 -0.132 RESID 602 (I): CB 37.293 37.293 37.919 -0.626 RESID 602 (I): H 8.358 8.358 8.556 -0.198 RESID 603 (V): N 130.657 130.657 125.874 4.783 RESID 603 (V): HA 3.880 3.880 4.167 -0.287 RESID 603 (V): CA 63.148 63.148 61.883 1.265 RESID 603 (V): CB 32.598 32.598 33.381 -0.783 RESID 603 (V): H 7.872 7.872 8.190 -0.318 RESID 604 (D): N 128.412 128.412 125.816 2.596 RESID 604 (D): HA 4.847 4.847 4.872 -0.025 RESID 604 (D): CA 52.989 52.989 53.591 -0.602 RESID 604 (D): CB 40.805 40.805 40.959 -0.154 RESID 604 (D): H 8.756 8.756 8.564 0.192 RESID 611 (Q): N 118.441 118.441 122.369 -3.928 RESID 611 (Q): HA 4.395 4.395 4.424 -0.029 RESID 611 (Q): CA 57.887 57.887 56.183 1.704 RESID 611 (Q): CB 29.486 29.486 28.963 0.523 RESID 611 (Q): H 8.153 8.153 8.484 -0.331 RESID 612 (E): N 123.091 123.091 126.663 -3.572 RESID 612 (E): HA 4.676 4.676 4.645 0.031 RESID 612 (E): C 174.635 174.635 175.057 -0.422 RESID 612 (E): CA 54.730 54.730 54.848 -0.118 RESID 612 (E): CB 35.671 35.671 31.898 3.773 RESID 612 (E): H 7.741 7.741 8.559 -0.818 RESID 613 (N): N 116.331 116.331 119.275 -2.944 RESID 613 (N): HA 6.169 6.169 5.735 0.434 RESID 613 (N): C 174.069 174.069 173.301 0.768 RESID 613 (N): CA 50.206 50.206 52.713 -2.507 RESID 613 (N): CB 42.024 42.024 42.346 -0.322 RESID 613 (N): H 8.548 8.548 8.966 -0.418 RESID 614 (F): N 116.925 116.925 120.243 -3.318 RESID 614 (F): HA 4.479 4.479 4.607 -0.128 RESID 614 (F): C 170.555 170.555 172.011 -1.456 RESID 614 (F): CA 56.790 56.790 56.378 0.412 RESID 614 (F): CB 40.697 40.697 41.389 -0.692 RESID 614 (F): H 8.598 8.598 8.842 -0.244 RESID 615 (F): N 115.300 115.300 114.030 1.270 RESID 615 (F): HA 5.791 5.791 5.415 0.376 RESID 615 (F): C 175.558 175.558 174.223 1.335 RESID 615 (F): CA 55.320 55.320 55.300 0.020 RESID 615 (F): CB 43.092 43.092 42.592 0.500 RESID 615 (F): H 9.388 9.388 8.663 0.725 RESID 616 (I): N 119.503 119.503 119.366 0.137 RESID 616 (I): HA 4.714 4.714 5.148 -0.434 RESID 616 (I): C 173.969 173.969 174.723 -0.754 RESID 616 (I): CA 61.377 61.377 60.347 1.030 RESID 616 (I): CB 39.034 39.034 41.559 -2.525 RESID 616 (I): H 9.149 9.149 8.189 0.960 RESID 617 (A): N 129.111 129.111 128.720 0.391 RESID 617 (A): HA 5.202 5.202 5.169 0.033 RESID 617 (A): C 177.331 177.331 176.021 1.310 RESID 617 (A): CA 51.188 51.188 49.480 1.708 RESID 617 (A): CB 21.703 21.703 22.461 -0.758 RESID 617 (A): H 9.404 9.404 8.596 0.808 RESID 618 (L): N 121.556 121.556 121.858 -0.302 RESID 618 (L): HA 5.166 5.166 4.845 0.321 RESID 618 (L): C 177.673 177.673 178.134 -0.461 RESID 618 (L): CA 54.179 54.179 54.561 -0.382 RESID 618 (L): CB 42.634 42.634 42.481 0.153 RESID 618 (L): H 8.062 8.062 8.312 -0.250 RESID 619 (G): N 110.294 110.294 111.138 -0.844 RESID 619 (G): C 171.055 171.055 173.385 -2.330 RESID 619 (G): CA 43.099 43.099 45.806 -2.707 RESID 619 (G): H 8.552 8.552 8.701 -0.149 RESID 620 (E): N 116.697 116.697 117.201 -0.504 RESID 620 (E): HA 4.305 4.305 4.513 -0.207 RESID 620 (E): CA 54.652 54.652 53.214 1.438 RESID 620 (E): CB 29.986 29.986 31.471 -1.485 RESID 620 (E): H 7.838 7.838 7.824 0.014 RESID 621 (P): HA 4.591 4.591 4.362 0.230 RESID 621 (P): C 175.934 175.934 175.663 0.271 RESID 621 (P): CA 62.137 62.137 62.711 -0.574 RESID 621 (P): CB 33.017 33.017 32.412 0.605 RESID 622 (K): N 121.759 121.759 121.862 -0.103 RESID 622 (K): HA 4.661 4.661 4.761 -0.100 RESID 622 (K): CA 54.880 54.880 55.186 -0.306 RESID 622 (K): CB 34.923 34.923 36.005 -1.082 RESID 622 (K): H 9.062 9.062 9.060 0.002 RESID 623 (W): N 128.407 128.407 126.481 1.926 RESID 623 (W): HA 5.113 5.113 4.838 0.275 RESID 623 (W): CA 54.687 54.687 56.506 -1.819 RESID 623 (W): CB 30.678 30.678 30.131 0.547 RESID 623 (W): H 9.291 9.291 9.027 0.264 RESID 624 (M): N 125.886 125.886 126.587 -0.701 RESID 624 (M): HA 4.694 4.694 4.589 0.105 RESID 624 (M): CA 54.868 54.868 54.263 0.605 RESID 624 (M): CB 31.452 31.452 32.904 -1.452 RESID 624 (M): H 8.753 8.753 8.336 0.417 RESID 625 (E): N 119.478 119.478 123.650 -4.172 RESID 625 (E): HA 4.220 4.220 4.306 -0.086 RESID 625 (E): CA 56.041 56.041 56.184 -0.144 RESID 625 (E): CB 30.733 30.733 30.289 0.444 RESID 625 (E): H 7.328 7.328 8.212 -0.884 RESID 626 (R): HA 3.962 3.962 4.148 -0.186 RESID 626 (R): C 176.645 176.645 176.327 0.318 RESID 626 (R): CA 56.462 56.462 56.148 0.314 RESID 626 (R): CB 30.638 30.638 29.247 1.391 RESID 627 (G): N 108.692 108.692 110.301 -1.609 RESID 627 (G): C 174.095 174.095 173.953 0.142 RESID 627 (G): CA 45.483 45.483 44.921 0.562 RESID 627 (G): H 8.374 8.374 8.317 0.057 RESID 628 (I): N 118.767 118.767 122.019 -3.252 RESID 628 (I): HA 4.235 4.235 4.137 0.098 RESID 628 (I): C 176.136 176.136 174.650 1.486 RESID 628 (I): CA 60.878 60.878 62.867 -1.988 RESID 628 (I): CB 39.271 39.271 37.675 1.595 RESID 628 (I): H 7.798 7.798 8.518 -0.720 RESID 629 (S): N 119.432 119.432 124.597 -5.165 RESID 629 (S): HA 4.453 4.453 4.703 -0.250 RESID 629 (S): C 174.236 174.236 172.591 1.645 RESID 629 (S): CA 58.393 58.393 57.492 0.902 RESID 629 (S): CB 63.776 63.776 64.739 -0.963 RESID 629 (S): H 8.338 8.338 8.139 0.199 RESID 630 (E): N 123.280 123.280 118.814 4.466 RESID 630 (E): HA 4.349 4.349 4.662 -0.313 RESID 630 (E): C 176.323 176.323 174.895 1.428 RESID 630 (E): CA 56.538 56.538 55.588 0.950 RESID 630 (E): CB 30.468 30.468 31.552 -1.084 RESID 630 (E): H 8.411 8.411 8.182 0.229 RESID 631 (V): N 121.838 121.838 121.134 0.704 RESID 631 (V): HA 4.203 4.203 4.458 -0.255 RESID 631 (V): C 176.411 176.411 176.040 0.371 RESID 631 (V): CA 62.509 62.509 61.636 0.873 RESID 631 (V): CB 32.679 32.679 33.014 -0.335 RESID 631 (V): H 8.203 8.203 8.449 -0.246 RESID 632 (T): N 116.733 116.733 120.998 -4.265 RESID 632 (T): C 174.523 174.523 174.660 -0.137 RESID 632 (T): CA 61.638 61.638 62.781 -1.143 RESID 632 (T): CB 70.035 70.035 69.174 0.861 RESID 632 (T): H 8.286 8.286 8.801 -0.515 RESID 633 (D): N 121.548 121.548 119.906 1.642 RESID 633 (D): HA 4.610 4.610 4.527 0.083 RESID 633 (D): C 175.472 175.472 175.746 -0.274 RESID 633 (D): CA 54.370 54.370 55.446 -1.076 RESID 633 (D): CB 40.856 40.856 40.770 0.086 RESID 633 (D): H 8.355 8.355 8.161 0.194 RESID 634 (R): N 118.365 118.365 119.362 -0.997 RESID 634 (R): HA 4.420 4.420 4.381 0.039 RESID 634 (R): C 175.259 175.259 175.676 -0.417 RESID 634 (R): CA 55.504 55.504 55.693 -0.189 RESID 634 (R): CB 31.159 31.159 30.649 0.510 RESID 634 (R): H 7.767 7.767 7.738 0.029 RESID 635 (K): N 121.629 121.629 122.672 -1.043 RESID 635 (K): HA 4.328 4.328 4.528 -0.200 RESID 635 (K): C 176.757 176.757 175.468 1.289 RESID 635 (K): CA 56.207 56.207 55.696 0.511 RESID 635 (K): CB 32.705 32.705 33.560 -0.855 RESID 635 (K): H 8.315 8.315 8.313 0.002 RESID 636 (L): N 124.700 124.700 124.000 0.700 RESID 636 (L): HA 4.526 4.526 4.718 -0.192 RESID 636 (L): C 178.439 178.439 176.245 2.194 RESID 636 (L): CA 55.062 55.062 52.956 2.106 RESID 636 (L): CB 42.534 42.534 44.738 -2.204 RESID 636 (L): H 8.367 8.367 8.398 -0.031 RESID 637 (T): N 114.124 114.124 115.425 -1.301 RESID 637 (T): HA 4.453 4.453 4.392 0.061 RESID 637 (T): C 175.386 175.386 175.953 -0.567 RESID 637 (T): CA 61.340 61.340 62.407 -1.067 RESID 637 (T): CB 70.821 70.821 70.014 0.807 RESID 637 (T): H 8.790 8.790 8.167 0.623 RESID 638 (V): N 120.499 120.499 119.787 0.712 RESID 638 (V): HA 3.974 3.974 4.199 -0.225 RESID 638 (V): C 178.076 178.076 177.312 0.764 RESID 638 (V): CA 65.198 65.198 64.620 0.578 RESID 638 (V): CB 32.024 32.024 32.102 -0.078 RESID 638 (V): H 8.434 8.434 8.483 -0.049 RESID 639 (E): N 120.927 120.927 120.415 0.512 RESID 639 (E): HA 4.177 4.177 4.045 0.132 RESID 639 (E): C 179.289 179.289 178.715 0.574 RESID 639 (E): CA 59.355 59.355 60.155 -0.800 RESID 639 (E): CB 29.356 29.356 28.959 0.398 RESID 639 (E): H 8.605 8.605 8.519 0.086 RESID 640 (E): N 121.569 121.569 118.541 3.028 RESID 640 (E): HA 4.087 4.087 4.147 -0.060 RESID 640 (E): C 179.220 179.220 179.451 -0.231 RESID 640 (E): CA 58.880 58.880 59.025 -0.145 RESID 640 (E): CB 30.705 30.705 28.894 1.811 RESID 640 (E): H 8.030 8.030 8.040 -0.010 RESID 641 (E): N 121.178 121.178 119.756 1.422 RESID 641 (E): HA 4.038 4.038 3.983 0.055 RESID 641 (E): C 179.216 179.216 178.297 0.919 RESID 641 (E): CA 59.503 59.503 59.982 -0.479 RESID 641 (E): CB 29.494 29.494 29.652 -0.158 RESID 641 (E): H 8.704 8.704 8.241 0.463 RESID 642 (E): N 120.728 120.728 118.643 2.085 RESID 642 (E): HA 4.193 4.193 4.260 -0.067 RESID 642 (E): C 178.111 178.111 178.693 -0.582 RESID 642 (E): CA 58.929 58.929 58.711 0.219 RESID 642 (E): CB 29.366 29.366 29.429 -0.063 RESID 642 (E): H 8.115 8.115 7.711 0.404 RESID 643 (A): N 121.287 121.287 123.135 -1.848 RESID 643 (A): HA 4.078 4.078 4.045 0.033 RESID 643 (A): C 180.406 180.406 179.744 0.662 RESID 643 (A): CA 54.985 54.985 55.287 -0.302 RESID 643 (A): CB 18.126 18.126 18.273 -0.147 RESID 643 (A): H 7.934 7.934 8.692 -0.758 RESID 644 (K): N 119.267 119.267 118.995 0.272 RESID 644 (K): HA 4.077 4.077 4.087 -0.010 RESID 644 (K): C 177.962 177.962 178.552 -0.590 RESID 644 (K): CA 59.112 59.112 58.672 0.440 RESID 644 (K): CB 32.615 32.615 32.111 0.504 RESID 644 (K): H 7.976 7.976 7.745 0.231 RESID 645 (R): N 119.852 119.852 119.984 -0.132 RESID 645 (R): HA 4.144 4.144 4.108 0.036 RESID 645 (R): C 179.120 179.120 178.884 0.236 RESID 645 (R): CA 59.061 59.061 59.415 -0.354 RESID 645 (R): CB 30.373 30.373 30.040 0.334 RESID 645 (R): H 7.858 7.858 7.468 0.390 RESID 646 (I): N 119.154 119.154 119.079 0.075 RESID 646 (I): HA 3.852 3.852 3.730 0.122 RESID 646 (I): C 178.465 178.465 177.721 0.744 RESID 646 (I): CA 63.897 63.897 64.973 -1.076 RESID 646 (I): CB 38.099 38.099 37.730 0.369 RESID 646 (I): H 8.062 8.062 8.507 -0.445 RESID 647 (A): N 123.362 123.362 122.212 1.150 RESID 647 (A): HA 4.250 4.250 4.143 0.107 RESID 647 (A): C 179.661 179.661 179.698 -0.037 RESID 647 (A): CA 54.612 54.612 55.374 -0.762 RESID 647 (A): CB 18.442 18.442 18.338 0.104 RESID 647 (A): H 7.982 7.982 7.916 0.066 RESID 648 (E): N 116.558 116.558 117.412 -0.854 RESID 648 (E): HA 4.255 4.255 4.310 -0.055 RESID 648 (E): C 178.120 178.120 179.514 -1.394 RESID 648 (E): CA 58.045 58.045 58.518 -0.473 RESID 648 (E): CB 29.968 29.968 29.418 0.551 RESID 648 (E): H 8.003 8.003 8.228 -0.225 RESID 649 (M): N 118.063 118.063 118.700 -0.637 RESID 649 (M): HA 4.341 4.341 4.368 -0.027 RESID 649 (M): C 177.201 177.201 177.871 -0.670 RESID 649 (M): CA 57.171 57.171 58.685 -1.514 RESID 649 (M): CB 32.859 32.859 33.636 -0.777 RESID 649 (M): H 7.891 7.891 8.107 -0.216 RESID 650 (G): N 108.539 108.539 105.545 2.994 RESID 650 (G): C 171.582 171.582 174.225 -2.643 RESID 650 (G): CA 45.352 45.352 45.544 -0.192 RESID 650 (G): H 8.101 8.101 8.055 0.046 RESID 651 (K): N 118.050 118.050 120.328 -2.278 RESID 651 (K): HA 3.474 3.474 4.241 -0.767 RESID 651 (K): CA 54.441 54.441 55.336 -0.895 RESID 651 (K): CB 31.510 31.510 32.025 -0.515 RESID 651 (K): H 6.851 6.851 8.131 -1.280 RESID 652 (P): HA 5.201 5.201 4.290 0.911 RESID 652 (P): C 176.376 176.376 175.742 0.634 RESID 652 (P): CA 62.151 62.151 62.597 -0.446 RESID 652 (P): CB 32.731 32.731 32.768 -0.037 RESID 653 (V): N 111.326 111.326 113.454 -2.128 RESID 653 (V): HA 4.733 4.733 4.490 0.243 RESID 653 (V): C 175.388 175.388 174.716 0.672 RESID 653 (V): CA 59.019 59.019 59.591 -0.572 RESID 653 (V): CB 37.544 37.544 34.855 2.689 RESID 653 (V): H 8.045 8.045 7.917 0.128 RESID 654 (L): N 120.185 120.185 121.215 -1.030 RESID 654 (L): HA 5.003 5.003 4.928 0.075 RESID 654 (L): C 178.278 178.278 177.432 0.846 RESID 654 (L): CA 54.433 54.433 54.648 -0.215 RESID 654 (L): CB 43.171 43.171 41.826 1.345 RESID 654 (L): H 8.688 8.688 8.403 0.285 RESID 655 (G): N 108.421 108.421 110.237 -1.816 RESID 655 (G): C 174.170 174.170 174.488 -0.318 RESID 655 (G): CA 44.245 44.245 44.919 -0.674 RESID 655 (G): H 8.834 8.834 8.370 0.464 RESID 656 (E): N 120.940 120.940 119.881 1.059 RESID 656 (E): HA 3.728 3.728 4.070 -0.342 RESID 656 (E): C 176.258 176.258 176.212 0.046 RESID 656 (E): CA 59.290 59.290 58.016 1.274 RESID 656 (E): CB 30.295 30.295 29.927 0.368 RESID 656 (E): H 8.744 8.744 8.733 0.011 RESID 657 (H): N 112.244 112.244 115.624 -3.380 RESID 657 (H): HA 5.674 5.674 4.974 0.700 RESID 657 (H): CA 51.066 51.066 53.211 -2.145 RESID 657 (H): CB 29.065 29.065 30.009 -0.944 RESID 657 (H): H 8.096 8.096 7.670 0.426 RESID 658 (P): HA 4.684 4.684 4.033 0.651 RESID 658 (P): C 174.343 174.343 174.937 -0.594 RESID 658 (P): CA 64.076 64.076 62.837 1.239 RESID 658 (P): CB 33.586 33.586 31.458 2.128 RESID 659 (K): N 120.271 120.271 117.000 3.271 RESID 659 (K): HA 5.418 5.418 5.073 0.345 RESID 659 (K): C 173.164 173.164 174.434 -1.270 RESID 659 (K): CA 55.458 55.458 54.981 0.477 RESID 659 (K): CB 35.868 35.868 36.020 -0.152 RESID 659 (K): H 7.689 7.689 7.091 0.598 RESID 660 (L): N 131.198 131.198 124.286 6.912 RESID 660 (L): HA 4.434 4.434 4.854 -0.420 RESID 660 (L): C 174.531 174.531 174.197 0.334 RESID 660 (L): CA 53.283 53.283 53.787 -0.504 RESID 660 (L): CB 44.075 44.075 45.850 -1.775 RESID 660 (L): H 8.955 8.955 8.661 0.294 RESID 661 (E): N 129.180 129.180 127.456 1.724 RESID 661 (E): HA 4.135 4.135 4.820 -0.685 RESID 661 (E): C 173.054 173.054 175.173 -2.119 RESID 661 (E): CA 55.017 55.017 55.745 -0.729 RESID 661 (E): CB 30.913 30.913 30.968 -0.055 RESID 661 (E): H 8.716 8.716 8.680 0.036 RESID 662 (V): N 129.019 129.019 126.405 2.614 RESID 662 (V): HA 3.987 3.987 4.828 -0.841 RESID 662 (V): C 174.338 174.338 174.472 -0.134 RESID 662 (V): CA 60.341 60.341 60.223 0.118 RESID 662 (V): CB 31.242 31.242 33.348 -2.106 RESID 662 (V): H 8.595 8.595 8.933 -0.338 RESID 663 (I): N 126.055 126.055 126.379 -0.324 RESID 663 (I): HA 4.329 4.329 4.735 -0.406 RESID 663 (I): C 175.230 175.230 175.185 0.045 RESID 663 (I): CA 59.644 59.644 58.566 1.078 RESID 663 (I): CB 38.628 38.628 40.339 -1.711 RESID 663 (I): H 8.497 8.497 8.227 0.270 RESID 664 (I): N 127.054 127.054 128.054 -1.000 RESID 664 (I): HA 4.337 4.337 4.897 -0.560 RESID 664 (I): CA 61.068 61.068 60.702 0.366 RESID 664 (I): CB 38.990 38.990 38.210 0.780 RESID 664 (I): H 9.081 9.081 8.773 0.308 RESID 670 (F): HA 4.542 4.542 4.921 -0.379 RESID 670 (F): C 175.319 175.319 174.966 0.353 RESID 670 (F): CA 57.841 57.841 58.338 -0.497 RESID 670 (F): CB 39.670 39.670 40.764 -1.094 RESID 671 (K): N 123.906 123.906 125.590 -1.684 RESID 671 (K): HA 4.322 4.322 4.351 -0.029 RESID 671 (K): C 175.912 175.912 175.994 -0.082 RESID 671 (K): CA 55.951 55.951 55.792 0.159 RESID 671 (K): CB 33.449 33.449 33.347 0.102 RESID 671 (K): H 8.068 8.068 8.110 -0.042 RESID 672 (S): N 117.458 117.458 114.940 2.518 RESID 672 (S): HA 4.454 4.454 4.182 0.272 RESID 672 (S): C 174.757 174.757 174.691 0.066 RESID 672 (S): CA 58.328 58.328 58.822 -0.494 RESID 672 (S): CB 63.949 63.949 62.908 1.041 RESID 672 (S): H 8.306 8.306 7.060 1.246 RESID 673 (T): N 115.639 115.639 120.273 -4.634 RESID 673 (T): HA 4.950 4.950 4.478 0.472 RESID 673 (T): C 174.420 174.420 173.504 0.916 RESID 673 (T): CA 61.652 61.652 62.413 -0.761 RESID 673 (T): CB 69.937 69.937 69.623 0.314 RESID 673 (T): H 8.113 8.113 8.493 -0.380 RESID 674 (V): N 120.957 120.957 121.263 -0.306 RESID 674 (V): HA 4.225 4.225 4.442 -0.217 RESID 674 (V): C 174.979 174.979 174.504 0.475 RESID 674 (V): CA 62.169 62.169 61.633 0.536 RESID 674 (V): CB 32.937 32.937 33.605 -0.668 RESID 674 (V): H 8.087 8.087 7.840 0.247 N HA C CA CB H RESID 530 (G): -1.763 ----- -2.149 0.467 ----- -0.366 RESID 531 (I): 0.106 0.477 2.431 -1.865 -0.666 0.063 RESID 532 (F): 0.506 -0.208 0.122 0.870 -0.547 0.229 RESID 533 (T): 2.102 -0.275 -1.196 -0.347 -0.478 0.265 RESID 534 (F): 3.688 -0.117 1.446 5.815 -0.657 -0.025 RESID 535 (E): -0.666 0.063 ----- -0.654 0.894 1.800 RESID 536 (C): 0.389 -0.573 ----- -2.768 10.901 -0.395 RESID 537 (D): -5.083 -0.223 ----- 1.243 0.384 -0.730 RESID 538 (T): 0.168 0.446 ----- -0.299 1.197 -0.382 RESID 539 (I): 0.272 -0.058 ----- 0.131 0.859 -0.034 RESID 540 (H): 0.772 -0.219 ----- -0.066 -2.566 -0.066 RESID 541 (V): -3.281 -0.152 -0.531 -0.328 0.802 0.068 RESID 542 (S): 1.887 -0.444 0.883 0.884 -1.341 -0.088 RESID 543 (E): 1.330 -0.312 -2.284 -1.992 0.750 -0.296 RESID 544 (S): -4.559 0.059 -0.323 -2.534 0.784 0.173 RESID 545 (I): 1.905 -0.001 -2.700 0.270 0.868 0.134 RESID 546 (G): 4.122 ----- -0.610 -0.407 ----- 0.255 RESID 547 (V): 3.823 -0.303 -0.027 -0.186 -1.208 0.058 RESID 548 (M): 0.994 -0.263 -1.360 -0.259 0.195 0.196 RESID 549 (E): 2.233 -0.225 -0.094 0.527 -0.948 0.280 RESID 550 (V): 0.932 0.141 -0.092 -0.335 0.072 0.510 RESID 551 (K): -4.505 -0.058 -0.248 0.844 1.611 0.148 RESID 552 (V): -2.716 -0.593 -0.833 0.774 -0.082 -0.035 RESID 553 (L): -0.527 -0.918 -1.009 1.413 -1.995 -0.685 RESID 554 (R): 2.723 -1.165 -0.006 -0.647 0.312 0.028 RESID 555 (T): 1.643 0.422 -1.557 -2.049 1.035 0.795 RESID 556 (S): -3.472 -0.558 -1.632 2.906 ----- 0.161 RESID 557 (G): -0.164 ----- -2.015 1.435 ----- -0.507 RESID 558 (A): -1.839 0.320 -0.709 -1.999 1.520 0.636 RESID 559 (R): -5.467 -0.202 0.383 2.227 -0.526 -0.093 RESID 560 (G): 0.768 ----- 0.178 -0.038 ----- 0.528 RESID 561 (T): -0.700 0.178 0.761 -0.472 -1.161 0.349 RESID 562 (V): 3.339 -0.285 0.983 0.862 0.774 0.026 RESID 563 (I): 1.543 0.083 1.701 -0.251 -2.474 -0.386 RESID 564 (V): 0.794 -0.164 ----- 0.427 0.679 0.484 RESID 565 (P): ----- -0.219 -0.907 0.108 0.746 ----- RESID 566 (F): -0.261 0.101 0.492 0.874 0.777 0.035 RESID 567 (R): -0.453 0.160 0.056 0.332 0.217 -0.262 RESID 568 (T): -6.489 0.884 1.074 -3.102 1.569 -0.256 RESID 569 (V): -6.237 0.095 1.497 0.751 2.973 -0.074 RESID 570 (E): -1.954 0.229 1.176 2.726 0.667 0.265 RESID 571 (G): 0.703 ----- 1.103 0.854 ----- -0.705 RESID 572 (T): 2.606 -0.253 4.069 2.769 0.449 0.884 RESID 573 (A): -3.702 -0.001 0.556 -0.716 -1.998 1.050 RESID 574 (K): 1.860 0.272 -0.693 -1.446 1.310 0.578 RESID 575 (G): 5.651 ----- 2.317 -1.429 ----- 2.308 RESID 576 (G): 2.047 ----- 0.913 0.709 ----- 0.879 RESID 577 (G): -5.782 ----- -1.010 -0.578 ----- 0.014 RESID 578 (E): 0.934 -0.087 -1.259 0.621 -2.345 -0.639 RESID 579 (D): -3.007 0.684 1.543 -0.117 0.022 1.091 RESID 580 (F): 4.559 0.116 0.015 0.950 -0.548 0.893 RESID 581 (E): -0.095 -0.522 -0.952 -0.304 -1.363 -0.262 RESID 582 (D): 0.158 -0.151 0.456 1.027 0.289 -0.203 RESID 583 (A): -6.386 0.361 -1.493 0.778 2.213 0.155 RESID 584 (Y): -1.902 -0.263 0.080 0.226 -0.381 0.415 RESID 585 (G): -0.586 ----- 0.114 0.613 ----- 0.099 RESID 586 (E): 0.072 -0.133 -0.391 0.232 -0.362 0.096 RESID 587 (L): 1.018 -0.223 -1.011 -0.361 0.197 0.152 RESID 588 (E): -0.104 0.415 -0.539 -1.602 0.719 -0.158 RESID 589 (F): 1.574 -0.182 0.443 -0.985 -2.280 -0.045 RESID 590 (K): -2.565 ----- -0.867 1.174 -1.275 1.146 RESID 591 (N): -0.362 0.217 -0.307 0.052 1.714 -0.755 RESID 592 (D): 0.597 -0.132 -2.899 2.238 -0.469 0.897 RESID 593 (E): 2.198 0.580 1.879 0.069 3.067 -0.393 RESID 594 (T): 0.085 0.311 -0.227 -1.114 1.727 0.846 RESID 595 (V): 1.489 0.313 -0.456 1.549 1.779 0.188 RESID 596 (K): -1.016 0.022 0.430 -0.507 1.462 -0.635 RESID 597 (T): -1.936 -0.017 0.435 -0.328 0.079 -0.126 RESID 598 (I): -0.271 -0.109 0.077 0.750 0.919 0.323 RESID 599 (R): -0.649 0.075 0.527 -0.260 -0.031 -0.292 RESID 600 (V): -3.932 0.276 -0.073 0.501 1.481 -0.440 RESID 601 (K): 2.422 -0.100 -1.799 0.580 0.130 0.815 RESID 602 (I): 3.481 -0.021 1.382 -0.132 -0.626 -0.198 RESID 603 (V): 4.783 -0.287 ----- 1.265 -0.783 -0.318 RESID 604 (D): 2.596 -0.025 ----- -0.602 -0.154 0.192 RESID 611 (Q): -3.928 -0.029 ----- 1.704 0.523 -0.331 RESID 612 (E): -3.572 0.031 -0.422 -0.118 3.773 -0.818 RESID 613 (N): -2.944 0.434 0.768 -2.507 -0.322 -0.418 RESID 614 (F): -3.318 -0.128 -1.456 0.412 -0.692 -0.244 RESID 615 (F): 1.270 0.376 1.335 0.020 0.500 0.725 RESID 616 (I): 0.137 -0.434 -0.754 1.030 -2.525 0.960 RESID 617 (A): 0.391 0.033 1.310 1.708 -0.758 0.808 RESID 618 (L): -0.302 0.321 -0.461 -0.382 0.153 -0.250 RESID 619 (G): -0.844 ----- -2.330 -2.707 ----- -0.149 RESID 620 (E): -0.504 -0.207 ----- 1.438 -1.485 0.014 RESID 621 (P): ----- 0.230 0.271 -0.574 0.605 ----- RESID 622 (K): -0.103 -0.100 ----- -0.306 -1.082 0.002 RESID 623 (W): 1.926 0.275 ----- -1.819 0.547 0.264 RESID 624 (M): -0.701 0.105 ----- 0.605 -1.452 0.417 RESID 625 (E): -4.172 -0.086 ----- -0.144 0.444 -0.884 RESID 626 (R): ----- -0.186 0.318 0.314 1.391 ----- RESID 627 (G): -1.609 ----- 0.142 0.562 ----- 0.057 RESID 628 (I): -3.252 0.098 1.486 -1.988 1.595 -0.720 RESID 629 (S): -5.165 -0.250 1.645 0.902 -0.963 0.199 RESID 630 (E): 4.466 -0.313 1.428 0.950 -1.084 0.229 RESID 631 (V): 0.704 -0.255 0.371 0.873 -0.335 -0.246 RESID 632 (T): -4.265 ----- -0.137 -1.143 0.861 -0.515 RESID 633 (D): 1.642 0.083 -0.274 -1.076 0.086 0.194 RESID 634 (R): -0.997 0.039 -0.417 -0.189 0.510 0.029 RESID 635 (K): -1.043 -0.200 1.289 0.511 -0.855 0.002 RESID 636 (L): 0.700 -0.192 2.194 2.106 -2.204 -0.031 RESID 637 (T): -1.301 0.061 -0.567 -1.067 0.807 0.623 RESID 638 (V): 0.712 -0.225 0.764 0.578 -0.078 -0.049 RESID 639 (E): 0.512 0.132 0.574 -0.800 0.398 0.086 RESID 640 (E): 3.028 -0.060 -0.231 -0.145 1.811 -0.010 RESID 641 (E): 1.422 0.055 0.919 -0.479 -0.158 0.463 RESID 642 (E): 2.085 -0.067 -0.582 0.219 -0.063 0.404 RESID 643 (A): -1.848 0.033 0.662 -0.302 -0.147 -0.758 RESID 644 (K): 0.272 -0.010 -0.590 0.440 0.504 0.231 RESID 645 (R): -0.132 0.036 0.236 -0.354 0.334 0.390 RESID 646 (I): 0.075 0.122 0.744 -1.076 0.369 -0.445 RESID 647 (A): 1.150 0.107 -0.037 -0.762 0.104 0.066 RESID 648 (E): -0.854 -0.055 -1.394 -0.473 0.551 -0.225 RESID 649 (M): -0.637 -0.027 -0.670 -1.514 -0.777 -0.216 RESID 650 (G): 2.994 ----- -2.643 -0.192 ----- 0.046 RESID 651 (K): -2.278 -0.767 ----- -0.895 -0.515 -1.280 RESID 652 (P): ----- 0.911 0.634 -0.446 -0.037 ----- RESID 653 (V): -2.128 0.243 0.672 -0.572 2.689 0.128 RESID 654 (L): -1.030 0.075 0.846 -0.215 1.345 0.285 RESID 655 (G): -1.816 ----- -0.318 -0.674 ----- 0.464 RESID 656 (E): 1.059 -0.342 0.046 1.274 0.368 0.011 RESID 657 (H): -3.380 0.700 ----- -2.145 -0.944 0.426 RESID 658 (P): ----- 0.651 -0.594 1.239 2.128 ----- RESID 659 (K): 3.271 0.345 -1.270 0.477 -0.152 0.598 RESID 660 (L): 6.912 -0.420 0.334 -0.504 -1.775 0.294 RESID 661 (E): 1.724 -0.685 -2.119 -0.729 -0.055 0.036 RESID 662 (V): 2.614 -0.841 -0.134 0.118 -2.106 -0.338 RESID 663 (I): -0.324 -0.406 0.045 1.078 -1.711 0.270 RESID 664 (I): -1.000 -0.560 ----- 0.366 0.780 0.308 RESID 670 (F): ----- -0.379 0.353 -0.497 -1.094 ----- RESID 671 (K): -1.684 -0.029 -0.082 0.159 0.102 -0.042 RESID 672 (S): 2.518 0.272 0.066 -0.494 1.041 1.246 RESID 673 (T): -4.634 0.472 0.916 -0.761 0.314 -0.380 RESID 674 (V): -0.306 -0.217 0.475 0.536 -0.668 0.247 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 129 Average Difference: 0.216 +/- 2.622 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 146 Average Difference: 0.038 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 116 Average Difference: 0.012 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 135 Average Difference: -0.039 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.565 ppm Count: 121 Average Difference: -0.174 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 129 Average Difference: -0.105 +/- 0.526 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 125.801 -0.695 RESID 529 (A): HA 4.490 4.490 4.509 -0.019 RESID 529 (A): CA 53.394 53.394 51.169 2.225 RESID 529 (A): CB 19.131 19.131 19.897 -0.766 RESID 529 (A): H 8.245 8.245 7.656 0.589 RESID 530 (G): N 107.513 107.513 108.868 -1.355 RESID 530 (G): C 171.617 171.617 173.802 -2.185 RESID 530 (G): CA 44.529 44.529 43.813 0.716 RESID 530 (G): H 7.365 7.365 7.743 -0.378 RESID 531 (I): N 121.275 121.275 121.514 -0.239 RESID 531 (I): HA 4.672 4.672 4.280 0.392 RESID 531 (I): C 177.630 177.630 175.180 2.450 RESID 531 (I): CA 60.320 60.320 62.155 -1.835 RESID 531 (I): CB 37.838 37.838 38.670 -0.832 RESID 531 (I): H 8.100 8.100 8.075 0.025 RESID 532 (F): N 126.918 126.918 126.371 0.547 RESID 532 (F): HA 5.333 5.333 5.426 -0.093 RESID 532 (F): C 175.636 175.636 175.326 0.310 RESID 532 (F): CA 57.659 57.659 56.451 1.208 RESID 532 (F): CB 41.159 41.159 41.978 -0.819 RESID 532 (F): H 8.857 8.857 8.158 0.699 RESID 533 (T): N 117.502 117.502 115.611 1.891 RESID 533 (T): HA 4.521 4.521 4.754 -0.233 RESID 533 (T): C 171.776 171.776 173.028 -1.252 RESID 533 (T): CA 60.237 60.237 60.332 -0.095 RESID 533 (T): CB 70.660 70.660 70.787 -0.127 RESID 533 (T): H 8.896 8.896 8.802 0.094 RESID 534 (F): N 123.348 123.348 120.151 3.197 RESID 534 (F): HA 5.256 5.256 5.382 -0.126 RESID 534 (F): C 178.264 178.264 176.405 1.859 RESID 534 (F): CA 60.092 60.092 54.656 5.436 RESID 534 (F): CB 40.134 40.134 40.597 -0.464 RESID 534 (F): H 8.700 8.700 8.881 -0.181 RESID 535 (E): N 119.865 119.865 119.936 -0.071 RESID 535 (E): HA 4.183 4.183 4.172 0.011 RESID 535 (E): CA 59.084 59.084 59.295 -0.211 RESID 535 (E): CB 31.337 31.337 30.466 0.871 RESID 535 (E): H 10.409 10.409 8.729 1.680 RESID 536 (C): N 112.803 112.803 114.764 -1.961 RESID 536 (C): HA 4.034 4.034 4.650 -0.616 RESID 536 (C): CA 54.827 54.827 56.531 -1.704 RESID 536 (C): CB 42.197 42.197 31.005 11.192 RESID 536 (C): H 7.573 7.573 7.679 -0.106 RESID 537 (D): N 111.845 111.845 116.615 -4.770 RESID 537 (D): HA 4.854 4.854 5.085 -0.231 RESID 537 (D): CA 55.291 55.291 53.957 1.334 RESID 537 (D): CB 42.321 42.321 42.040 0.281 RESID 537 (D): H 7.842 7.842 8.551 -0.709 RESID 538 (T): N 116.258 116.258 115.582 0.676 RESID 538 (T): HA 5.499 5.499 4.981 0.518 RESID 538 (T): CA 61.435 61.435 61.537 -0.102 RESID 538 (T): CB 72.869 72.869 71.920 0.949 RESID 538 (T): H 7.267 7.267 7.565 -0.298 RESID 539 (I): N 124.508 124.508 123.566 0.942 RESID 539 (I): HA 4.598 4.598 4.574 0.024 RESID 539 (I): CA 59.533 59.533 59.795 -0.262 RESID 539 (I): CB 42.799 42.799 42.337 0.462 RESID 539 (I): H 8.999 8.999 9.134 -0.135 RESID 540 (H): N 124.190 124.190 123.832 0.358 RESID 540 (H): HA 5.411 5.411 5.574 -0.163 RESID 540 (H): CA 54.368 54.368 54.840 -0.472 RESID 540 (H): CB 30.304 30.304 32.372 -2.068 RESID 540 (H): H 8.448 8.448 8.482 -0.034 RESID 541 (V): N 117.397 117.397 120.247 -2.850 RESID 541 (V): HA 4.675 4.675 4.883 -0.208 RESID 541 (V): C 173.626 173.626 173.884 -0.258 RESID 541 (V): CA 58.740 58.740 59.611 -0.871 RESID 541 (V): CB 36.067 36.067 35.305 0.762 RESID 541 (V): H 9.251 9.251 9.088 0.163 RESID 542 (S): N 116.666 116.666 113.801 2.865 RESID 542 (S): HA 4.462 4.462 4.826 -0.364 RESID 542 (S): C 176.302 176.302 174.945 1.357 RESID 542 (S): CA 57.219 57.219 56.048 1.171 RESID 542 (S): CB 63.946 63.946 65.592 -1.646 RESID 542 (S): H 8.264 8.264 8.318 -0.054 RESID 543 (E): N 125.811 125.811 125.305 0.506 RESID 543 (E): HA 3.840 3.840 4.045 -0.205 RESID 543 (E): C 175.878 175.878 178.528 -2.650 RESID 543 (E): CA 58.136 58.136 59.086 -0.950 RESID 543 (E): CB 30.006 30.006 28.964 1.042 RESID 543 (E): H 8.699 8.699 8.980 -0.281 RESID 544 (S): N 108.983 108.983 115.023 -6.040 RESID 544 (S): HA 4.362 4.362 4.260 0.102 RESID 544 (S): C 175.049 175.049 175.435 -0.386 RESID 544 (S): CA 57.579 57.579 60.480 -2.901 RESID 544 (S): CB 63.680 63.680 62.935 0.745 RESID 544 (S): H 7.884 7.884 7.775 0.109 RESID 545 (I): N 121.625 121.625 119.674 1.951 RESID 545 (I): HA 3.970 3.970 3.977 -0.007 RESID 545 (I): C 174.330 174.330 177.023 -2.693 RESID 545 (I): CA 63.143 63.143 62.680 0.463 RESID 545 (I): CB 39.126 39.126 38.322 0.804 RESID 545 (I): H 7.560 7.560 7.618 -0.058 RESID 546 (G): N 112.886 112.886 108.702 4.184 RESID 546 (G): C 172.439 172.439 173.072 -0.633 RESID 546 (G): CA 46.135 46.135 46.520 -0.385 RESID 546 (G): H 8.632 8.632 8.319 0.313 RESID 547 (V): N 125.744 125.744 121.944 3.800 RESID 547 (V): HA 4.495 4.495 4.741 -0.246 RESID 547 (V): C 175.111 175.111 175.411 -0.300 RESID 547 (V): CA 61.410 61.410 61.570 -0.160 RESID 547 (V): CB 33.597 33.597 34.682 -1.085 RESID 547 (V): H 7.926 7.926 7.817 0.109 RESID 548 (M): N 127.617 127.617 126.865 0.752 RESID 548 (M): HA 4.572 4.572 4.790 -0.218 RESID 548 (M): C 173.606 173.606 175.003 -1.397 RESID 548 (M): CA 54.344 54.344 54.630 -0.286 RESID 548 (M): CB 35.116 35.116 34.844 0.272 RESID 548 (M): H 9.067 9.067 8.941 0.126 RESID 549 (E): N 123.813 123.813 121.352 2.461 RESID 549 (E): HA 5.275 5.275 5.534 -0.259 RESID 549 (E): C 175.567 175.567 175.819 -0.252 RESID 549 (E): CA 55.009 55.009 54.268 0.741 RESID 549 (E): CB 32.791 32.791 33.573 -0.782 RESID 549 (E): H 8.456 8.456 8.205 0.251 RESID 550 (V): N 120.851 120.851 119.608 1.243 RESID 550 (V): HA 4.574 4.574 4.475 0.099 RESID 550 (V): C 174.302 174.302 174.104 0.198 RESID 550 (V): CA 59.507 59.507 59.768 -0.261 RESID 550 (V): CB 35.123 35.123 34.021 1.102 RESID 550 (V): H 8.906 8.906 8.496 0.410 RESID 551 (K): N 121.748 121.748 125.581 -3.833 RESID 551 (K): HA 4.705 4.705 4.676 0.029 RESID 551 (K): C 175.710 175.710 175.940 -0.230 RESID 551 (K): CA 56.476 56.476 55.278 1.198 RESID 551 (K): CB 34.874 34.874 33.119 1.755 RESID 551 (K): H 8.570 8.570 8.515 0.055 RESID 552 (V): N 121.485 121.485 125.213 -3.728 RESID 552 (V): HA 4.013 4.013 4.886 -0.873 RESID 552 (V): C 174.213 174.213 174.798 -0.585 RESID 552 (V): CA 62.624 62.624 61.654 0.970 RESID 552 (V): CB 33.168 33.168 32.952 0.216 RESID 552 (V): H 8.920 8.920 9.073 -0.153 RESID 553 (L): N 125.296 125.296 128.002 -2.706 RESID 553 (L): HA 4.882 4.882 5.019 -0.137 RESID 553 (L): C 174.656 174.656 175.947 -1.291 RESID 553 (L): CA 53.946 53.946 52.914 1.032 RESID 553 (L): CB 43.713 43.713 43.458 0.255 RESID 553 (L): H 8.844 8.844 9.347 -0.503 RESID 554 (R): N 122.811 122.811 120.157 2.654 RESID 554 (R): HA 3.797 3.797 4.982 -1.185 RESID 554 (R): C 175.732 175.732 176.058 -0.326 RESID 554 (R): CA 53.663 53.663 54.416 -0.754 RESID 554 (R): CB 33.848 33.848 33.510 0.338 RESID 554 (R): H 8.135 8.135 8.158 -0.023 RESID 555 (T): N 118.980 118.980 118.657 0.323 RESID 555 (T): HA 4.679 4.679 4.256 0.423 RESID 555 (T): C 174.418 174.418 175.643 -1.225 RESID 555 (T): CA 60.086 60.086 61.600 -1.514 RESID 555 (T): CB 71.330 71.330 70.042 1.288 RESID 555 (T): H 8.911 8.911 8.325 0.586 RESID 556 (S): N 112.158 112.158 116.525 -4.367 RESID 556 (S): HA 3.751 3.751 4.239 -0.488 RESID 556 (S): C 174.080 174.080 175.222 -1.142 RESID 556 (S): CA 62.080 62.080 59.490 2.590 RESID 556 (S): H 8.661 8.661 8.531 0.130 RESID 557 (G): N 108.479 108.479 108.314 0.165 RESID 557 (G): C 171.501 171.501 173.426 -1.925 RESID 557 (G): CA 45.598 45.598 44.135 1.463 RESID 557 (G): H 7.715 7.715 8.107 -0.392 RESID 558 (A): N 121.977 121.977 124.165 -2.188 RESID 558 (A): HA 4.567 4.567 4.136 0.431 RESID 558 (A): C 176.241 176.241 176.547 -0.306 RESID 558 (A): CA 49.870 49.870 52.206 -2.336 RESID 558 (A): CB 19.889 19.889 17.999 1.890 RESID 558 (A): H 8.037 8.037 7.366 0.671 RESID 559 (R): N 119.461 119.461 125.259 -5.798 RESID 559 (R): HA 4.445 4.445 4.647 -0.202 RESID 559 (R): C 176.962 176.962 176.492 0.470 RESID 559 (R): CA 56.574 56.574 54.294 2.280 RESID 559 (R): CB 30.524 30.524 31.145 -0.621 RESID 559 (R): H 8.056 8.056 8.042 0.014 RESID 560 (G): N 114.916 114.916 113.927 0.989 RESID 560 (G): C 173.239 173.239 173.732 -0.493 RESID 560 (G): CA 44.755 44.755 44.893 -0.138 RESID 560 (G): H 9.305 9.305 8.786 0.519 RESID 561 (T): N 116.156 116.156 118.003 -1.847 RESID 561 (T): HA 5.802 5.802 5.431 0.371 RESID 561 (T): C 174.797 174.797 174.114 0.683 RESID 561 (T): CA 61.473 61.473 62.930 -1.457 RESID 561 (T): CB 69.910 69.910 70.397 -0.487 RESID 561 (T): H 8.751 8.751 8.555 0.196 RESID 562 (V): N 128.765 128.765 126.921 1.844 RESID 562 (V): HA 4.983 4.983 5.082 -0.099 RESID 562 (V): C 174.086 174.086 173.929 0.157 RESID 562 (V): CA 60.297 60.297 60.828 -0.531 RESID 562 (V): CB 36.488 36.488 35.904 0.584 RESID 562 (V): H 9.577 9.577 9.574 0.003 RESID 563 (I): N 126.678 126.678 127.180 -0.502 RESID 563 (I): HA 5.269 5.269 5.064 0.205 RESID 563 (I): C 175.626 175.626 174.032 1.594 RESID 563 (I): CA 58.481 58.481 59.256 -0.775 RESID 563 (I): CB 39.476 39.476 41.381 -1.905 RESID 563 (I): H 8.845 8.845 9.288 -0.443 RESID 564 (V): N 127.918 127.918 127.421 0.497 RESID 564 (V): HA 4.415 4.415 4.594 -0.179 RESID 564 (V): CA 59.018 59.018 58.674 0.344 RESID 564 (V): CB 34.655 34.655 34.100 0.555 RESID 564 (V): H 9.327 9.327 8.956 0.371 RESID 565 (P): HA 5.206 5.206 5.385 -0.179 RESID 565 (P): C 175.686 175.686 176.590 -0.904 RESID 565 (P): CA 62.115 62.115 62.040 0.075 RESID 565 (P): CB 33.384 33.384 32.629 0.755 RESID 566 (F): N 115.589 115.589 115.339 0.250 RESID 566 (F): HA 5.837 5.837 5.763 0.074 RESID 566 (F): C 173.985 173.985 173.517 0.468 RESID 566 (F): CA 56.602 56.602 55.694 0.908 RESID 566 (F): CB 44.080 44.080 43.345 0.735 RESID 566 (F): H 8.494 8.494 8.487 0.007 RESID 567 (R): N 115.601 115.601 115.987 -0.386 RESID 567 (R): HA 5.486 5.486 5.268 0.218 RESID 567 (R): C 175.280 175.280 175.395 -0.115 RESID 567 (R): CA 55.483 55.483 55.039 0.444 RESID 567 (R): CB 33.484 33.484 33.338 0.146 RESID 567 (R): H 8.608 8.608 8.914 -0.306 RESID 568 (T): N 111.816 111.816 117.814 -5.998 RESID 568 (T): HA 5.511 5.511 4.755 0.756 RESID 568 (T): C 175.407 175.407 174.630 0.777 RESID 568 (T): CA 60.831 60.831 63.520 -2.689 RESID 568 (T): CB 71.329 71.329 69.369 1.960 RESID 568 (T): H 8.488 8.488 8.339 0.149 RESID 569 (V): N 122.594 122.594 127.343 -4.749 RESID 569 (V): HA 4.484 4.484 4.318 0.166 RESID 569 (V): C 176.060 176.060 174.373 1.687 RESID 569 (V): CA 61.574 61.574 60.888 0.686 RESID 569 (V): CB 36.252 36.252 33.714 2.538 RESID 569 (V): H 9.386 9.386 9.305 0.081 RESID 570 (E): N 125.308 125.308 127.132 -1.824 RESID 570 (E): HA 4.530 4.530 4.207 0.323 RESID 570 (E): C 176.554 176.554 175.372 1.182 RESID 570 (E): CA 58.796 58.796 55.739 3.057 RESID 570 (E): CB 30.491 30.491 29.717 0.774 RESID 570 (E): H 9.057 9.057 8.710 0.347 RESID 571 (G): N 112.019 112.019 111.073 0.946 RESID 571 (G): C 175.080 175.080 174.220 0.860 RESID 571 (G): CA 46.187 46.187 45.461 0.726 RESID 571 (G): H 7.712 7.712 8.612 -0.900 RESID 572 (T): N 119.895 119.895 117.539 2.356 RESID 572 (T): HA 4.365 4.365 4.605 -0.240 RESID 572 (T): C 176.824 176.824 172.774 4.050 RESID 572 (T): CA 63.722 63.722 61.069 2.653 RESID 572 (T): CB 69.515 69.515 69.240 0.275 RESID 572 (T): H 8.959 8.959 8.164 0.795 RESID 573 (A): N 125.682 125.682 129.303 -3.621 RESID 573 (A): HA 4.755 4.755 4.625 0.130 RESID 573 (A): C 176.378 176.378 175.587 0.791 RESID 573 (A): CA 51.093 51.093 52.019 -0.926 RESID 573 (A): CB 19.157 19.157 20.815 -1.658 RESID 573 (A): H 9.537 9.537 8.222 1.315 RESID 574 (K): N 121.739 121.739 121.066 0.673 RESID 574 (K): HA 4.536 4.536 4.279 0.257 RESID 574 (K): C 176.900 176.900 177.585 -0.685 RESID 574 (K): CA 53.714 53.714 55.087 -1.373 RESID 574 (K): CB 34.079 34.079 33.068 1.011 RESID 574 (K): H 9.681 9.681 8.737 0.944 RESID 575 (G): N 112.121 112.121 107.700 4.421 RESID 575 (G): C 177.301 177.301 174.832 2.469 RESID 575 (G): CA 42.909 42.909 44.476 -1.567 RESID 575 (G): H 9.328 9.328 7.384 1.944 RESID 576 (G): N 111.344 111.344 108.961 2.383 RESID 576 (G): C 175.524 175.524 174.385 1.139 RESID 576 (G): CA 46.970 46.970 45.951 1.019 RESID 576 (G): H 9.250 9.250 8.275 0.975 RESID 577 (G): N 104.364 104.364 110.162 -5.798 RESID 577 (G): C 173.186 173.186 174.000 -0.814 RESID 577 (G): CA 44.785 44.785 44.800 -0.015 RESID 577 (G): H 7.980 7.980 7.913 0.067 RESID 578 (E): N 121.636 121.636 119.540 2.096 RESID 578 (E): HA 4.221 4.221 4.132 0.089 RESID 578 (E): C 175.506 175.506 176.620 -1.114 RESID 578 (E): CA 58.572 58.572 58.832 -0.260 RESID 578 (E): CB 28.251 28.251 30.290 -2.039 RESID 578 (E): H 7.230 7.230 7.191 0.039 RESID 579 (D): N 111.867 111.867 116.063 -4.196 RESID 579 (D): HA 5.384 5.384 4.446 0.938 RESID 579 (D): C 176.690 176.690 174.935 1.755 RESID 579 (D): CA 55.157 55.157 55.378 -0.221 RESID 579 (D): CB 42.846 42.846 41.065 1.781 RESID 579 (D): H 8.645 8.645 8.302 0.343 RESID 580 (F): N 116.532 116.532 111.528 5.004 RESID 580 (F): HA 4.996 4.996 5.037 -0.041 RESID 580 (F): C 173.037 173.037 173.276 -0.239 RESID 580 (F): CA 56.284 56.284 54.501 1.783 RESID 580 (F): CB 40.029 40.029 41.023 -0.994 RESID 580 (F): H 7.630 7.630 6.572 1.058 RESID 581 (E): N 119.916 119.916 120.777 -0.861 RESID 581 (E): HA 4.256 4.256 4.807 -0.551 RESID 581 (E): C 175.507 175.507 176.294 -0.787 RESID 581 (E): CA 55.237 55.237 55.264 -0.027 RESID 581 (E): CB 30.264 30.264 31.817 -1.553 RESID 581 (E): H 8.297 8.297 8.639 -0.342 RESID 582 (D): N 124.005 124.005 125.382 -1.377 RESID 582 (D): HA 4.473 4.473 4.639 -0.166 RESID 582 (D): C 175.392 175.392 175.089 0.303 RESID 582 (D): CA 55.604 55.604 54.976 0.628 RESID 582 (D): CB 41.622 41.622 41.459 0.163 RESID 582 (D): H 8.353 8.353 8.514 -0.161 RESID 583 (A): N 124.597 124.597 130.899 -6.302 RESID 583 (A): HA 4.913 4.913 4.476 0.437 RESID 583 (A): C 174.334 174.334 175.792 -1.458 RESID 583 (A): CA 51.847 51.847 51.086 0.761 RESID 583 (A): CB 22.199 22.199 20.106 2.093 RESID 583 (A): H 8.657 8.657 8.134 0.523 RESID 584 (Y): N 118.797 118.797 120.425 -1.628 RESID 584 (Y): HA 4.750 4.750 4.948 -0.198 RESID 584 (Y): C 174.440 174.440 174.347 0.093 RESID 584 (Y): CA 55.517 55.517 55.379 0.138 RESID 584 (Y): CB 40.191 40.191 40.616 -0.425 RESID 584 (Y): H 7.913 7.913 7.540 0.373 RESID 585 (G): N 107.684 107.684 108.089 -0.405 RESID 585 (G): C 171.312 171.312 171.186 0.126 RESID 585 (G): CA 45.414 45.414 44.778 0.636 RESID 585 (G): H 7.101 7.101 7.053 0.048 RESID 586 (E): N 119.311 119.311 119.261 0.050 RESID 586 (E): HA 4.858 4.858 4.919 -0.061 RESID 586 (E): C 175.356 175.356 175.691 -0.335 RESID 586 (E): CA 55.158 55.158 55.027 0.131 RESID 586 (E): CB 33.022 33.022 33.184 -0.162 RESID 586 (E): H 8.472 8.472 8.367 0.105 RESID 587 (L): N 124.179 124.179 123.054 1.125 RESID 587 (L): HA 4.603 4.603 4.740 -0.137 RESID 587 (L): C 175.087 175.087 175.722 -0.635 RESID 587 (L): CA 53.343 53.343 53.638 -0.295 RESID 587 (L): CB 44.581 44.581 44.896 -0.315 RESID 587 (L): H 8.963 8.963 8.671 0.292 RESID 588 (E): N 125.384 125.384 124.777 0.607 RESID 588 (E): HA 4.860 4.860 4.457 0.403 RESID 588 (E): C 174.493 174.493 175.037 -0.544 RESID 588 (E): CA 55.222 55.222 56.353 -1.131 RESID 588 (E): CB 31.439 31.439 30.724 0.716 RESID 588 (E): H 8.740 8.740 8.755 -0.015 RESID 589 (F): N 127.941 127.941 124.833 3.108 RESID 589 (F): HA 4.750 4.750 5.143 -0.393 RESID 589 (F): C 175.073 175.073 174.723 0.350 RESID 589 (F): CA 56.483 56.483 57.113 -0.630 RESID 589 (F): CB 39.888 39.888 41.082 -1.194 RESID 589 (F): H 9.476 9.476 9.312 0.164 RESID 590 (K): N 121.653 121.653 124.636 -2.983 RESID 590 (K): C 176.871 176.871 177.336 -0.465 RESID 590 (K): CA 55.738 55.738 54.416 1.322 RESID 590 (K): CB 33.296 33.296 35.204 -1.908 RESID 590 (K): H 9.276 9.276 8.147 1.129 RESID 591 (N): N 120.637 120.637 119.601 1.036 RESID 591 (N): HA 4.721 4.721 4.443 0.278 RESID 591 (N): C 176.269 176.269 176.805 -0.536 RESID 591 (N): CA 56.270 56.270 56.394 -0.124 RESID 591 (N): CB 40.229 40.229 38.530 1.699 RESID 591 (N): H 8.354 8.354 9.030 -0.676 RESID 592 (D): N 118.670 118.670 118.892 -0.222 RESID 592 (D): HA 4.482 4.482 4.623 -0.141 RESID 592 (D): C 175.204 175.204 177.088 -1.884 RESID 592 (D): CA 57.692 57.692 55.929 1.763 RESID 592 (D): CB 40.237 40.237 40.647 -0.410 RESID 592 (D): H 9.453 9.453 8.486 0.967 RESID 593 (E): N 120.467 120.467 117.730 2.737 RESID 593 (E): HA 4.679 4.679 4.246 0.433 RESID 593 (E): C 178.504 178.504 177.335 1.169 RESID 593 (E): CA 57.324 57.324 56.960 0.364 RESID 593 (E): CB 31.216 31.216 28.430 2.786 RESID 593 (E): H 8.265 8.265 8.536 -0.271 RESID 594 (T): N 111.250 111.250 114.910 -3.660 RESID 594 (T): HA 4.895 4.895 4.458 0.437 RESID 594 (T): C 173.546 173.546 172.866 0.680 RESID 594 (T): CA 62.349 62.349 63.584 -1.235 RESID 594 (T): CB 70.566 70.566 68.989 1.577 RESID 594 (T): H 8.849 8.849 7.554 1.295 RESID 595 (V): N 119.885 119.885 118.155 1.730 RESID 595 (V): HA 5.473 5.473 5.167 0.306 RESID 595 (V): C 174.332 174.332 173.685 0.647 RESID 595 (V): CA 61.526 61.526 60.519 1.007 RESID 595 (V): CB 35.050 35.050 35.351 -0.301 RESID 595 (V): H 7.606 7.606 7.502 0.104 RESID 596 (K): N 125.638 125.638 125.710 -0.072 RESID 596 (K): HA 4.633 4.633 4.638 -0.005 RESID 596 (K): C 174.742 174.742 174.243 0.499 RESID 596 (K): CA 53.347 53.347 54.820 -1.473 RESID 596 (K): CB 37.385 37.385 36.227 1.158 RESID 596 (K): H 8.481 8.481 9.189 -0.708 RESID 597 (T): N 110.601 110.601 113.559 -2.958 RESID 597 (T): HA 5.306 5.306 5.384 -0.078 RESID 597 (T): C 173.730 173.730 173.421 0.309 RESID 597 (T): CA 60.180 60.180 60.252 -0.072 RESID 597 (T): CB 71.976 71.976 71.750 0.226 RESID 597 (T): H 7.941 7.941 7.961 -0.020 RESID 598 (I): N 122.366 122.366 122.857 -0.491 RESID 598 (I): HA 3.787 3.787 3.954 -0.167 RESID 598 (I): C 174.183 174.183 174.290 -0.107 RESID 598 (I): CA 60.706 60.706 59.824 0.882 RESID 598 (I): CB 41.595 41.595 40.729 0.866 RESID 598 (I): H 8.779 8.779 8.543 0.236 RESID 599 (R): N 125.661 125.661 125.306 0.355 RESID 599 (R): HA 5.421 5.421 5.375 0.046 RESID 599 (R): C 175.780 175.780 175.245 0.535 RESID 599 (R): CA 54.413 54.413 54.689 -0.276 RESID 599 (R): CB 32.629 32.629 33.034 -0.405 RESID 599 (R): H 8.086 8.086 8.319 -0.233 RESID 600 (V): N 121.446 121.446 123.224 -1.778 RESID 600 (V): HA 4.686 4.686 4.323 0.363 RESID 600 (V): C 174.641 174.641 174.635 0.006 RESID 600 (V): CA 60.556 60.556 60.853 -0.297 RESID 600 (V): CB 36.179 36.179 35.592 0.587 RESID 600 (V): H 8.438 8.438 8.747 -0.309 RESID 601 (K): N 129.467 129.467 127.900 1.567 RESID 601 (K): HA 4.594 4.594 4.650 -0.056 RESID 601 (K): C 174.488 174.488 175.765 -1.277 RESID 601 (K): CA 56.530 56.530 56.222 0.308 RESID 601 (K): CB 33.186 33.186 33.436 -0.250 RESID 601 (K): H 9.522 9.522 8.618 0.904 RESID 602 (I): N 128.157 128.157 126.704 1.453 RESID 602 (I): HA 4.307 4.307 4.270 0.037 RESID 602 (I): C 176.545 176.545 175.806 0.739 RESID 602 (I): CA 58.680 58.680 58.751 -0.071 RESID 602 (I): CB 37.293 37.293 37.271 0.022 RESID 602 (I): H 8.358 8.358 8.511 -0.153 RESID 603 (V): N 130.657 130.657 126.459 4.198 RESID 603 (V): HA 3.880 3.880 4.025 -0.145 RESID 603 (V): CA 63.148 63.148 61.875 1.273 RESID 603 (V): CB 32.598 32.598 32.776 -0.178 RESID 603 (V): H 7.872 7.872 7.924 -0.052 RESID 604 (D): N 128.412 128.412 125.319 3.093 RESID 604 (D): HA 4.847 4.847 4.691 0.156 RESID 604 (D): CA 52.989 52.989 53.445 -0.456 RESID 604 (D): CB 40.805 40.805 41.252 -0.447 RESID 604 (D): H 8.756 8.756 8.437 0.319 RESID 611 (Q): N 118.441 118.441 123.649 -5.208 RESID 611 (Q): HA 4.395 4.395 4.631 -0.236 RESID 611 (Q): CA 57.887 57.887 55.663 2.224 RESID 611 (Q): CB 29.486 29.486 28.421 1.065 RESID 611 (Q): H 8.153 8.153 8.484 -0.331 RESID 612 (E): N 123.091 123.091 124.802 -1.711 RESID 612 (E): HA 4.676 4.676 4.662 0.014 RESID 612 (E): C 174.635 174.635 175.270 -0.635 RESID 612 (E): CA 54.730 54.730 55.558 -0.828 RESID 612 (E): CB 35.671 35.671 31.864 3.807 RESID 612 (E): H 7.741 7.741 8.061 -0.320 RESID 613 (N): N 116.331 116.331 120.868 -4.537 RESID 613 (N): HA 6.169 6.169 5.917 0.252 RESID 613 (N): C 174.069 174.069 173.563 0.506 RESID 613 (N): CA 50.206 50.206 52.437 -2.231 RESID 613 (N): CB 42.024 42.024 42.367 -0.343 RESID 613 (N): H 8.548 8.548 9.081 -0.533 RESID 614 (F): N 116.925 116.925 120.822 -3.897 RESID 614 (F): HA 4.479 4.479 4.860 -0.381 RESID 614 (F): C 170.555 170.555 172.234 -1.679 RESID 614 (F): CA 56.790 56.790 56.346 0.444 RESID 614 (F): CB 40.697 40.697 41.796 -1.099 RESID 614 (F): H 8.598 8.598 8.927 -0.329 RESID 615 (F): N 115.300 115.300 114.129 1.171 RESID 615 (F): HA 5.791 5.791 5.427 0.364 RESID 615 (F): C 175.558 175.558 174.148 1.410 RESID 615 (F): CA 55.320 55.320 55.188 0.132 RESID 615 (F): CB 43.092 43.092 42.516 0.576 RESID 615 (F): H 9.388 9.388 8.684 0.704 RESID 616 (I): N 119.503 119.503 119.426 0.077 RESID 616 (I): HA 4.714 4.714 5.160 -0.446 RESID 616 (I): C 173.969 173.969 174.921 -0.952 RESID 616 (I): CA 61.377 61.377 60.429 0.948 RESID 616 (I): CB 39.034 39.034 41.177 -2.143 RESID 616 (I): H 9.149 9.149 8.202 0.947 RESID 617 (A): N 129.111 129.111 129.378 -0.267 RESID 617 (A): HA 5.202 5.202 5.478 -0.276 RESID 617 (A): C 177.331 177.331 176.148 1.183 RESID 617 (A): CA 51.188 51.188 49.324 1.864 RESID 617 (A): CB 21.703 21.703 22.215 -0.512 RESID 617 (A): H 9.404 9.404 8.599 0.805 RESID 618 (L): N 121.556 121.556 121.307 0.249 RESID 618 (L): HA 5.166 5.166 4.824 0.342 RESID 618 (L): C 177.673 177.673 177.890 -0.217 RESID 618 (L): CA 54.179 54.179 54.584 -0.405 RESID 618 (L): CB 42.634 42.634 42.521 0.113 RESID 618 (L): H 8.062 8.062 8.024 0.038 RESID 619 (G): N 110.294 110.294 110.497 -0.203 RESID 619 (G): C 171.055 171.055 173.790 -2.735 RESID 619 (G): CA 43.099 43.099 45.476 -2.377 RESID 619 (G): H 8.552 8.552 8.575 -0.023 RESID 620 (E): N 116.697 116.697 119.470 -2.773 RESID 620 (E): HA 4.305 4.305 4.653 -0.348 RESID 620 (E): CA 54.652 54.652 53.716 0.936 RESID 620 (E): CB 29.986 29.986 33.242 -3.256 RESID 620 (E): H 7.838 7.838 8.232 -0.394 RESID 621 (P): HA 4.591 4.591 4.448 0.143 RESID 621 (P): C 175.934 175.934 175.793 0.141 RESID 621 (P): CA 62.137 62.137 62.682 -0.545 RESID 621 (P): CB 33.017 33.017 32.388 0.629 RESID 622 (K): N 121.759 121.759 123.798 -2.039 RESID 622 (K): HA 4.661 4.661 4.744 -0.083 RESID 622 (K): CA 54.880 54.880 54.982 -0.102 RESID 622 (K): CB 34.923 34.923 36.163 -1.240 RESID 622 (K): H 9.062 9.062 9.037 0.025 RESID 623 (W): N 128.407 128.407 127.035 1.372 RESID 623 (W): HA 5.113 5.113 4.821 0.292 RESID 623 (W): CA 54.687 54.687 55.949 -1.262 RESID 623 (W): CB 30.678 30.678 29.660 1.018 RESID 623 (W): H 9.291 9.291 9.002 0.289 RESID 624 (M): N 125.886 125.886 126.853 -0.967 RESID 624 (M): HA 4.694 4.694 4.613 0.081 RESID 624 (M): CA 54.868 54.868 54.279 0.589 RESID 624 (M): CB 31.452 31.452 32.426 -0.974 RESID 624 (M): H 8.753 8.753 8.220 0.533 RESID 625 (E): N 119.478 119.478 122.368 -2.890 RESID 625 (E): HA 4.220 4.220 4.313 -0.093 RESID 625 (E): CA 56.041 56.041 56.212 -0.171 RESID 625 (E): CB 30.733 30.733 31.026 -0.293 RESID 625 (E): H 7.328 7.328 8.032 -0.704 RESID 626 (R): HA 3.962 3.962 4.043 -0.081 RESID 626 (R): C 176.645 176.645 176.285 0.360 RESID 626 (R): CA 56.462 56.462 56.217 0.245 RESID 626 (R): CB 30.638 30.638 28.967 1.671 RESID 627 (G): N 108.692 108.692 109.964 -1.272 RESID 627 (G): C 174.095 174.095 174.525 -0.430 RESID 627 (G): CA 45.483 45.483 45.508 -0.025 RESID 627 (G): H 8.374 8.374 8.154 0.220 RESID 628 (I): N 118.767 118.767 117.574 1.193 RESID 628 (I): HA 4.235 4.235 4.013 0.222 RESID 628 (I): C 176.136 176.136 175.171 0.965 RESID 628 (I): CA 60.878 60.878 62.537 -1.659 RESID 628 (I): CB 39.271 39.271 38.841 0.430 RESID 628 (I): H 7.798 7.798 7.989 -0.191 RESID 629 (S): N 119.432 119.432 122.059 -2.627 RESID 629 (S): HA 4.453 4.453 4.663 -0.210 RESID 629 (S): C 174.236 174.236 173.072 1.164 RESID 629 (S): CA 58.393 58.393 58.988 -0.595 RESID 629 (S): CB 63.776 63.776 65.150 -1.374 RESID 629 (S): H 8.338 8.338 8.558 -0.220 RESID 630 (E): N 123.280 123.280 118.922 4.358 RESID 630 (E): HA 4.349 4.349 4.783 -0.434 RESID 630 (E): C 176.323 176.323 175.442 0.881 RESID 630 (E): CA 56.538 56.538 55.669 0.869 RESID 630 (E): CB 30.468 30.468 33.833 -3.365 RESID 630 (E): H 8.411 8.411 8.379 0.032 RESID 631 (V): N 121.838 121.838 118.282 3.556 RESID 631 (V): HA 4.203 4.203 4.587 -0.384 RESID 631 (V): C 176.411 176.411 176.983 -0.572 RESID 631 (V): CA 62.509 62.509 61.378 1.131 RESID 631 (V): CB 32.679 32.679 31.426 1.253 RESID 631 (V): H 8.203 8.203 8.517 -0.314 RESID 632 (T): N 116.733 116.733 115.202 1.531 RESID 632 (T): C 174.523 174.523 174.618 -0.095 RESID 632 (T): CA 61.638 61.638 64.060 -2.422 RESID 632 (T): CB 70.035 70.035 68.730 1.305 RESID 632 (T): H 8.286 8.286 8.471 -0.185 RESID 633 (D): N 121.548 121.548 120.374 1.174 RESID 633 (D): HA 4.610 4.610 4.504 0.106 RESID 633 (D): C 175.472 175.472 176.398 -0.926 RESID 633 (D): CA 54.370 54.370 54.338 0.032 RESID 633 (D): CB 40.856 40.856 40.111 0.745 RESID 633 (D): H 8.355 8.355 8.374 -0.019 RESID 634 (R): N 118.365 118.365 121.585 -3.220 RESID 634 (R): HA 4.420 4.420 4.423 -0.003 RESID 634 (R): C 175.259 175.259 175.077 0.182 RESID 634 (R): CA 55.504 55.504 54.461 1.043 RESID 634 (R): CB 31.159 31.159 27.907 3.252 RESID 634 (R): H 7.767 7.767 7.489 0.278 RESID 635 (K): N 121.629 121.629 122.802 -1.173 RESID 635 (K): HA 4.328 4.328 4.309 0.019 RESID 635 (K): C 176.757 176.757 175.284 1.473 RESID 635 (K): CA 56.207 56.207 56.498 -0.291 RESID 635 (K): CB 32.705 32.705 32.063 0.642 RESID 635 (K): H 8.315 8.315 7.984 0.331 RESID 636 (L): N 124.700 124.700 124.357 0.343 RESID 636 (L): HA 4.526 4.526 4.552 -0.026 RESID 636 (L): C 178.439 178.439 176.321 2.118 RESID 636 (L): CA 55.062 55.062 52.444 2.619 RESID 636 (L): CB 42.534 42.534 44.776 -2.242 RESID 636 (L): H 8.367 8.367 8.257 0.110 RESID 637 (T): N 114.124 114.124 114.419 -0.295 RESID 637 (T): HA 4.453 4.453 4.313 0.140 RESID 637 (T): C 175.386 175.386 175.896 -0.510 RESID 637 (T): CA 61.340 61.340 61.848 -0.508 RESID 637 (T): CB 70.821 70.821 69.900 0.921 RESID 637 (T): H 8.790 8.790 8.403 0.387 RESID 638 (V): N 120.499 120.499 121.913 -1.414 RESID 638 (V): HA 3.974 3.974 3.654 0.320 RESID 638 (V): C 178.076 178.076 177.604 0.472 RESID 638 (V): CA 65.198 65.198 66.459 -1.261 RESID 638 (V): CB 32.024 32.024 31.909 0.115 RESID 638 (V): H 8.434 8.434 8.435 -0.001 RESID 639 (E): N 120.927 120.927 119.055 1.872 RESID 639 (E): HA 4.177 4.177 4.012 0.165 RESID 639 (E): C 179.289 179.289 178.771 0.518 RESID 639 (E): CA 59.355 59.355 59.849 -0.494 RESID 639 (E): CB 29.356 29.356 28.738 0.618 RESID 639 (E): H 8.605 8.605 8.778 -0.173 RESID 640 (E): N 121.569 121.569 118.598 2.971 RESID 640 (E): HA 4.087 4.087 4.131 -0.044 RESID 640 (E): C 179.220 179.220 179.307 -0.087 RESID 640 (E): CA 58.880 58.880 58.787 0.093 RESID 640 (E): CB 30.705 30.705 29.109 1.596 RESID 640 (E): H 8.030 8.030 8.640 -0.610 RESID 641 (E): N 121.178 121.178 119.926 1.252 RESID 641 (E): HA 4.038 4.038 3.975 0.063 RESID 641 (E): C 179.216 179.216 178.036 1.180 RESID 641 (E): CA 59.503 59.503 60.101 -0.598 RESID 641 (E): CB 29.494 29.494 29.868 -0.374 RESID 641 (E): H 8.704 8.704 8.108 0.596 RESID 642 (E): N 120.728 120.728 117.804 2.924 RESID 642 (E): HA 4.193 4.193 4.268 -0.075 RESID 642 (E): C 178.111 178.111 178.772 -0.661 RESID 642 (E): CA 58.929 58.929 58.678 0.251 RESID 642 (E): CB 29.366 29.366 29.256 0.110 RESID 642 (E): H 8.115 8.115 7.774 0.341 RESID 643 (A): N 121.287 121.287 122.943 -1.656 RESID 643 (A): HA 4.078 4.078 4.067 0.011 RESID 643 (A): C 180.406 180.406 179.762 0.644 RESID 643 (A): CA 54.985 54.985 55.204 -0.219 RESID 643 (A): CB 18.126 18.126 18.305 -0.179 RESID 643 (A): H 7.934 7.934 8.231 -0.297 RESID 644 (K): N 119.267 119.267 118.738 0.529 RESID 644 (K): HA 4.077 4.077 4.082 -0.005 RESID 644 (K): C 177.962 177.962 178.556 -0.594 RESID 644 (K): CA 59.112 59.112 58.630 0.482 RESID 644 (K): CB 32.615 32.615 32.295 0.320 RESID 644 (K): H 7.976 7.976 7.909 0.067 RESID 645 (R): N 119.852 119.852 120.431 -0.579 RESID 645 (R): HA 4.144 4.144 4.065 0.079 RESID 645 (R): C 179.120 179.120 178.732 0.388 RESID 645 (R): CA 59.061 59.061 59.778 -0.717 RESID 645 (R): CB 30.373 30.373 30.075 0.298 RESID 645 (R): H 7.858 7.858 7.427 0.431 RESID 646 (I): N 119.154 119.154 118.987 0.167 RESID 646 (I): HA 3.852 3.852 3.718 0.134 RESID 646 (I): C 178.465 178.465 177.723 0.742 RESID 646 (I): CA 63.897 63.897 65.096 -1.199 RESID 646 (I): CB 38.099 38.099 37.834 0.265 RESID 646 (I): H 8.062 8.062 8.537 -0.475 RESID 647 (A): N 123.362 123.362 121.969 1.393 RESID 647 (A): HA 4.250 4.250 4.003 0.247 RESID 647 (A): C 179.661 179.661 179.451 0.210 RESID 647 (A): CA 54.612 54.612 55.145 -0.533 RESID 647 (A): CB 18.442 18.442 18.136 0.306 RESID 647 (A): H 7.982 7.982 7.738 0.244 RESID 648 (E): N 116.558 116.558 117.042 -0.484 RESID 648 (E): HA 4.255 4.255 4.252 0.003 RESID 648 (E): C 178.120 178.120 178.957 -0.837 RESID 648 (E): CA 58.045 58.045 58.569 -0.524 RESID 648 (E): CB 29.968 29.968 29.605 0.363 RESID 648 (E): H 8.003 8.003 8.198 -0.195 RESID 649 (M): N 118.063 118.063 116.840 1.223 RESID 649 (M): HA 4.341 4.341 4.477 -0.136 RESID 649 (M): C 177.201 177.201 178.015 -0.814 RESID 649 (M): CA 57.171 57.171 56.395 0.776 RESID 649 (M): CB 32.859 32.859 33.255 -0.397 RESID 649 (M): H 7.891 7.891 7.941 -0.050 RESID 650 (G): N 108.539 108.539 106.062 2.477 RESID 650 (G): C 171.582 171.582 173.982 -2.400 RESID 650 (G): CA 45.352 45.352 45.879 -0.527 RESID 650 (G): H 8.101 8.101 7.904 0.197 RESID 651 (K): N 118.050 118.050 120.497 -2.447 RESID 651 (K): HA 3.474 3.474 4.217 -0.743 RESID 651 (K): CA 54.441 54.441 55.108 -0.667 RESID 651 (K): CB 31.510 31.510 32.060 -0.550 RESID 651 (K): H 6.851 6.851 7.977 -1.126 RESID 652 (P): HA 5.201 5.201 4.314 0.887 RESID 652 (P): C 176.376 176.376 175.778 0.598 RESID 652 (P): CA 62.151 62.151 62.424 -0.273 RESID 652 (P): CB 32.731 32.731 32.806 -0.075 RESID 653 (V): N 111.326 111.326 113.257 -1.931 RESID 653 (V): HA 4.733 4.733 4.478 0.255 RESID 653 (V): C 175.388 175.388 174.903 0.485 RESID 653 (V): CA 59.019 59.019 59.501 -0.482 RESID 653 (V): CB 37.544 37.544 34.756 2.788 RESID 653 (V): H 8.045 8.045 7.917 0.128 RESID 654 (L): N 120.185 120.185 121.587 -1.402 RESID 654 (L): HA 5.003 5.003 4.831 0.172 RESID 654 (L): C 178.278 178.278 177.417 0.861 RESID 654 (L): CA 54.433 54.433 54.892 -0.459 RESID 654 (L): CB 43.171 43.171 42.670 0.501 RESID 654 (L): H 8.688 8.688 8.353 0.335 RESID 655 (G): N 108.421 108.421 108.414 0.007 RESID 655 (G): C 174.170 174.170 173.978 0.192 RESID 655 (G): CA 44.245 44.245 44.714 -0.469 RESID 655 (G): H 8.834 8.834 8.261 0.573 RESID 656 (E): N 120.940 120.940 119.683 1.257 RESID 656 (E): HA 3.728 3.728 4.077 -0.349 RESID 656 (E): C 176.258 176.258 175.904 0.354 RESID 656 (E): CA 59.290 59.290 57.816 1.474 RESID 656 (E): CB 30.295 30.295 29.762 0.533 RESID 656 (E): H 8.744 8.744 8.443 0.301 RESID 657 (H): N 112.244 112.244 116.159 -3.915 RESID 657 (H): HA 5.674 5.674 4.944 0.730 RESID 657 (H): CA 51.066 51.066 53.302 -2.236 RESID 657 (H): CB 29.065 29.065 30.501 -1.436 RESID 657 (H): H 8.096 8.096 7.862 0.234 RESID 658 (P): HA 4.684 4.684 4.035 0.649 RESID 658 (P): C 174.343 174.343 174.710 -0.367 RESID 658 (P): CA 64.076 64.076 62.820 1.256 RESID 658 (P): CB 33.586 33.586 30.798 2.788 RESID 659 (K): N 120.271 120.271 117.186 3.085 RESID 659 (K): HA 5.418 5.418 5.135 0.283 RESID 659 (K): C 173.164 173.164 174.347 -1.183 RESID 659 (K): CA 55.458 55.458 55.303 0.154 RESID 659 (K): CB 35.868 35.868 36.545 -0.677 RESID 659 (K): H 7.689 7.689 7.045 0.644 RESID 660 (L): N 131.198 131.198 125.434 5.764 RESID 660 (L): HA 4.434 4.434 4.830 -0.396 RESID 660 (L): C 174.531 174.531 174.290 0.241 RESID 660 (L): CA 53.283 53.283 53.775 -0.492 RESID 660 (L): CB 44.075 44.075 45.402 -1.327 RESID 660 (L): H 8.955 8.955 8.825 0.130 RESID 661 (E): N 129.180 129.180 126.796 2.384 RESID 661 (E): HA 4.135 4.135 4.668 -0.533 RESID 661 (E): C 173.054 173.054 175.187 -2.133 RESID 661 (E): CA 55.017 55.017 55.880 -0.863 RESID 661 (E): CB 30.913 30.913 30.901 0.013 RESID 661 (E): H 8.716 8.716 8.401 0.315 RESID 662 (V): N 129.019 129.019 125.953 3.066 RESID 662 (V): HA 3.987 3.987 4.821 -0.834 RESID 662 (V): C 174.338 174.338 174.621 -0.283 RESID 662 (V): CA 60.341 60.341 59.319 1.022 RESID 662 (V): CB 31.242 31.242 33.026 -1.784 RESID 662 (V): H 8.595 8.595 9.009 -0.414 RESID 663 (I): N 126.055 126.055 125.993 0.062 RESID 663 (I): HA 4.329 4.329 4.676 -0.347 RESID 663 (I): C 175.230 175.230 175.086 0.144 RESID 663 (I): CA 59.644 59.644 59.120 0.524 RESID 663 (I): CB 38.628 38.628 40.122 -1.494 RESID 663 (I): H 8.497 8.497 8.192 0.305 RESID 664 (I): N 127.054 127.054 128.509 -1.455 RESID 664 (I): HA 4.337 4.337 4.591 -0.254 RESID 664 (I): CA 61.068 61.068 60.955 0.113 RESID 664 (I): CB 38.990 38.990 37.817 1.173 RESID 664 (I): H 9.081 9.081 9.025 0.056 RESID 670 (F): HA 4.542 4.542 4.503 0.039 RESID 670 (F): C 175.319 175.319 174.913 0.406 RESID 670 (F): CA 57.841 57.841 57.816 0.025 RESID 670 (F): CB 39.670 39.670 40.800 -1.130 RESID 671 (K): N 123.906 123.906 118.292 5.614 RESID 671 (K): HA 4.322 4.322 3.878 0.444 RESID 671 (K): C 175.912 175.912 175.677 0.235 RESID 671 (K): CA 55.951 55.951 57.101 -1.150 RESID 671 (K): CB 33.449 33.449 30.750 2.699 RESID 671 (K): H 8.068 8.068 8.752 -0.684 RESID 672 (S): N 117.458 117.458 113.916 3.542 RESID 672 (S): HA 4.454 4.454 4.587 -0.133 RESID 672 (S): C 174.757 174.757 175.789 -1.032 RESID 672 (S): CA 58.328 58.328 59.094 -0.766 RESID 672 (S): CB 63.949 63.949 63.774 0.175 RESID 672 (S): H 8.306 8.306 8.243 0.063 RESID 673 (T): N 115.639 115.639 118.102 -2.463 RESID 673 (T): HA 4.950 4.950 4.328 0.622 RESID 673 (T): C 174.420 174.420 174.693 -0.273 RESID 673 (T): CA 61.652 61.652 62.855 -1.202 RESID 673 (T): CB 69.937 69.937 69.234 0.703 RESID 673 (T): H 8.113 8.113 8.631 -0.518 RESID 674 (V): N 120.957 120.957 120.592 0.365 RESID 674 (V): HA 4.225 4.225 3.783 0.442 RESID 674 (V): C 174.979 174.979 175.156 -0.177 RESID 674 (V): CA 62.169 62.169 63.215 -1.046 RESID 674 (V): CB 32.937 32.937 31.677 1.260 RESID 674 (V): H 8.087 8.087 8.216 -0.129 N HA C CA CB H RESID 530 (G): -1.355 ----- -2.185 0.716 ----- -0.378 RESID 531 (I): -0.239 0.392 2.450 -1.835 -0.832 0.025 RESID 532 (F): 0.547 -0.093 0.310 1.208 -0.819 0.699 RESID 533 (T): 1.891 -0.233 -1.252 -0.095 -0.127 0.094 RESID 534 (F): 3.197 -0.126 1.859 5.436 -0.464 -0.181 RESID 535 (E): -0.071 0.011 ----- -0.211 0.871 1.680 RESID 536 (C): -1.961 -0.616 ----- -1.704 11.192 -0.106 RESID 537 (D): -4.770 -0.231 ----- 1.334 0.281 -0.709 RESID 538 (T): 0.676 0.518 ----- -0.102 0.949 -0.298 RESID 539 (I): 0.942 0.024 ----- -0.262 0.462 -0.135 RESID 540 (H): 0.358 -0.163 ----- -0.472 -2.068 -0.034 RESID 541 (V): -2.850 -0.208 -0.258 -0.871 0.762 0.163 RESID 542 (S): 2.865 -0.364 1.357 1.171 -1.646 -0.054 RESID 543 (E): 0.506 -0.205 -2.650 -0.950 1.042 -0.281 RESID 544 (S): -6.040 0.102 -0.386 -2.901 0.745 0.109 RESID 545 (I): 1.951 -0.007 -2.693 0.463 0.804 -0.058 RESID 546 (G): 4.184 ----- -0.633 -0.385 ----- 0.313 RESID 547 (V): 3.800 -0.246 -0.300 -0.160 -1.085 0.109 RESID 548 (M): 0.752 -0.218 -1.397 -0.286 0.272 0.126 RESID 549 (E): 2.461 -0.259 -0.252 0.741 -0.782 0.251 RESID 550 (V): 1.243 0.099 0.198 -0.261 1.102 0.410 RESID 551 (K): -3.833 0.029 -0.230 1.198 1.755 0.055 RESID 552 (V): -3.728 -0.873 -0.585 0.970 0.216 -0.153 RESID 553 (L): -2.706 -0.137 -1.291 1.032 0.255 -0.503 RESID 554 (R): 2.654 -1.185 -0.326 -0.754 0.338 -0.023 RESID 555 (T): 0.323 0.423 -1.225 -1.514 1.288 0.586 RESID 556 (S): -4.367 -0.488 -1.142 2.590 ----- 0.130 RESID 557 (G): 0.165 ----- -1.925 1.463 ----- -0.392 RESID 558 (A): -2.188 0.431 -0.306 -2.336 1.890 0.671 RESID 559 (R): -5.798 -0.202 0.470 2.280 -0.621 0.014 RESID 560 (G): 0.989 ----- -0.493 -0.138 ----- 0.519 RESID 561 (T): -1.847 0.371 0.683 -1.457 -0.487 0.196 RESID 562 (V): 1.844 -0.099 0.157 -0.531 0.584 0.003 RESID 563 (I): -0.502 0.205 1.594 -0.775 -1.905 -0.443 RESID 564 (V): 0.497 -0.179 ----- 0.344 0.555 0.371 RESID 565 (P): ----- -0.179 -0.904 0.075 0.755 ----- RESID 566 (F): 0.250 0.074 0.468 0.908 0.735 0.007 RESID 567 (R): -0.386 0.218 -0.115 0.444 0.146 -0.306 RESID 568 (T): -5.998 0.756 0.777 -2.689 1.960 0.149 RESID 569 (V): -4.749 0.166 1.687 0.686 2.538 0.081 RESID 570 (E): -1.824 0.323 1.182 3.057 0.774 0.347 RESID 571 (G): 0.946 ----- 0.860 0.726 ----- -0.900 RESID 572 (T): 2.356 -0.240 4.050 2.653 0.275 0.795 RESID 573 (A): -3.621 0.130 0.791 -0.926 -1.658 1.315 RESID 574 (K): 0.673 0.257 -0.685 -1.373 1.011 0.944 RESID 575 (G): 4.421 ----- 2.469 -1.567 ----- 1.944 RESID 576 (G): 2.383 ----- 1.139 1.019 ----- 0.975 RESID 577 (G): -5.798 ----- -0.814 -0.015 ----- 0.067 RESID 578 (E): 2.096 0.089 -1.114 -0.260 -2.039 0.039 RESID 579 (D): -4.196 0.938 1.755 -0.221 1.781 0.343 RESID 580 (F): 5.004 -0.041 -0.239 1.783 -0.994 1.058 RESID 581 (E): -0.861 -0.551 -0.787 -0.027 -1.553 -0.342 RESID 582 (D): -1.377 -0.166 0.303 0.628 0.163 -0.161 RESID 583 (A): -6.302 0.437 -1.458 0.761 2.093 0.523 RESID 584 (Y): -1.628 -0.198 0.093 0.138 -0.425 0.373 RESID 585 (G): -0.405 ----- 0.126 0.636 ----- 0.048 RESID 586 (E): 0.050 -0.061 -0.335 0.131 -0.162 0.105 RESID 587 (L): 1.125 -0.137 -0.635 -0.295 -0.315 0.292 RESID 588 (E): 0.607 0.403 -0.544 -1.131 0.716 -0.015 RESID 589 (F): 3.108 -0.393 0.350 -0.630 -1.194 0.164 RESID 590 (K): -2.983 ----- -0.465 1.322 -1.908 1.129 RESID 591 (N): 1.036 0.278 -0.536 -0.124 1.699 -0.676 RESID 592 (D): -0.222 -0.141 -1.884 1.763 -0.410 0.967 RESID 593 (E): 2.737 0.433 1.169 0.364 2.786 -0.271 RESID 594 (T): -3.660 0.437 0.680 -1.235 1.577 1.295 RESID 595 (V): 1.730 0.306 0.647 1.007 -0.301 0.104 RESID 596 (K): -0.072 -0.005 0.499 -1.473 1.158 -0.708 RESID 597 (T): -2.958 -0.078 0.309 -0.072 0.226 -0.020 RESID 598 (I): -0.491 -0.167 -0.107 0.882 0.866 0.236 RESID 599 (R): 0.355 0.046 0.535 -0.276 -0.405 -0.233 RESID 600 (V): -1.778 0.363 0.006 -0.297 0.587 -0.309 RESID 601 (K): 1.567 -0.056 -1.277 0.308 -0.250 0.904 RESID 602 (I): 1.453 0.037 0.739 -0.071 0.022 -0.153 RESID 603 (V): 4.198 -0.145 ----- 1.273 -0.178 -0.052 RESID 604 (D): 3.093 0.156 ----- -0.456 -0.447 0.319 RESID 611 (Q): -5.208 -0.236 ----- 2.224 1.065 -0.331 RESID 612 (E): -1.711 0.014 -0.635 -0.828 3.807 -0.320 RESID 613 (N): -4.537 0.252 0.506 -2.231 -0.343 -0.533 RESID 614 (F): -3.897 -0.381 -1.679 0.444 -1.099 -0.329 RESID 615 (F): 1.171 0.364 1.410 0.132 0.576 0.704 RESID 616 (I): 0.077 -0.446 -0.952 0.948 -2.143 0.947 RESID 617 (A): -0.267 -0.276 1.183 1.864 -0.512 0.805 RESID 618 (L): 0.249 0.342 -0.217 -0.405 0.113 0.038 RESID 619 (G): -0.203 ----- -2.735 -2.377 ----- -0.023 RESID 620 (E): -2.773 -0.348 ----- 0.936 -3.256 -0.394 RESID 621 (P): ----- 0.143 0.141 -0.545 0.629 ----- RESID 622 (K): -2.039 -0.083 ----- -0.102 -1.240 0.025 RESID 623 (W): 1.372 0.292 ----- -1.262 1.018 0.289 RESID 624 (M): -0.967 0.081 ----- 0.589 -0.974 0.533 RESID 625 (E): -2.890 -0.093 ----- -0.171 -0.293 -0.704 RESID 626 (R): ----- -0.081 0.360 0.245 1.671 ----- RESID 627 (G): -1.272 ----- -0.430 -0.025 ----- 0.220 RESID 628 (I): 1.193 0.222 0.965 -1.659 0.430 -0.191 RESID 629 (S): -2.627 -0.210 1.164 -0.595 -1.374 -0.220 RESID 630 (E): 4.358 -0.434 0.881 0.869 -3.365 0.032 RESID 631 (V): 3.556 -0.384 -0.572 1.131 1.253 -0.314 RESID 632 (T): 1.531 ----- -0.095 -2.422 1.305 -0.185 RESID 633 (D): 1.174 0.106 -0.926 0.032 0.745 -0.019 RESID 634 (R): -3.220 -0.003 0.182 1.043 3.252 0.278 RESID 635 (K): -1.173 0.019 1.473 -0.291 0.642 0.331 RESID 636 (L): 0.343 -0.026 2.118 2.619 -2.242 0.110 RESID 637 (T): -0.295 0.140 -0.510 -0.508 0.921 0.387 RESID 638 (V): -1.414 0.320 0.472 -1.261 0.115 -0.001 RESID 639 (E): 1.872 0.165 0.518 -0.494 0.618 -0.173 RESID 640 (E): 2.971 -0.044 -0.087 0.093 1.596 -0.610 RESID 641 (E): 1.252 0.063 1.180 -0.598 -0.374 0.596 RESID 642 (E): 2.924 -0.075 -0.661 0.251 0.110 0.341 RESID 643 (A): -1.656 0.011 0.644 -0.219 -0.179 -0.297 RESID 644 (K): 0.529 -0.005 -0.594 0.482 0.320 0.067 RESID 645 (R): -0.579 0.079 0.388 -0.717 0.298 0.431 RESID 646 (I): 0.167 0.134 0.742 -1.199 0.265 -0.475 RESID 647 (A): 1.393 0.247 0.210 -0.533 0.306 0.244 RESID 648 (E): -0.484 0.003 -0.837 -0.524 0.363 -0.195 RESID 649 (M): 1.223 -0.136 -0.814 0.776 -0.397 -0.050 RESID 650 (G): 2.477 ----- -2.400 -0.527 ----- 0.197 RESID 651 (K): -2.447 -0.743 ----- -0.667 -0.550 -1.126 RESID 652 (P): ----- 0.887 0.598 -0.273 -0.075 ----- RESID 653 (V): -1.931 0.255 0.485 -0.482 2.788 0.128 RESID 654 (L): -1.402 0.172 0.861 -0.459 0.501 0.335 RESID 655 (G): 0.007 ----- 0.192 -0.469 ----- 0.573 RESID 656 (E): 1.257 -0.349 0.354 1.474 0.533 0.301 RESID 657 (H): -3.915 0.730 ----- -2.236 -1.436 0.234 RESID 658 (P): ----- 0.649 -0.367 1.256 2.788 ----- RESID 659 (K): 3.085 0.283 -1.183 0.154 -0.677 0.644 RESID 660 (L): 5.764 -0.396 0.241 -0.492 -1.327 0.130 RESID 661 (E): 2.384 -0.533 -2.133 -0.863 0.013 0.315 RESID 662 (V): 3.066 -0.834 -0.283 1.022 -1.784 -0.414 RESID 663 (I): 0.062 -0.347 0.144 0.524 -1.494 0.305 RESID 664 (I): -1.455 -0.254 ----- 0.113 1.173 0.056 RESID 670 (F): ----- 0.039 0.406 0.025 -1.130 ----- RESID 671 (K): 5.614 0.444 0.235 -1.150 2.699 -0.684 RESID 672 (S): 3.542 -0.133 -1.032 -0.766 0.175 0.063 RESID 673 (T): -2.463 0.622 -0.273 -1.202 0.703 -0.518 RESID 674 (V): 0.365 0.442 -0.177 -1.046 1.260 -0.129 DATA CS_STAT_INFO N RMS: 2.637 ppm Count: 129 Average Difference: 0.132 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 146 Average Difference: 0.009 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 116 Average Difference: 0.028 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 135 Average Difference: -0.017 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.638 ppm Count: 121 Average Difference: -0.258 +/- 1.624 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 129 Average Difference: -0.118 +/- 0.495 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 121.911 3.195 RESID 529 (A): HA 4.490 4.490 4.734 -0.244 RESID 529 (A): CA 53.394 53.394 50.396 2.998 RESID 529 (A): CB 19.131 19.131 20.668 -1.537 RESID 529 (A): H 8.245 8.245 7.568 0.677 RESID 530 (G): N 107.513 107.513 108.231 -0.718 RESID 530 (G): C 171.617 171.617 173.753 -2.136 RESID 530 (G): CA 44.529 44.529 43.661 0.868 RESID 530 (G): H 7.365 7.365 7.789 -0.424 RESID 531 (I): N 121.275 121.275 120.291 0.984 RESID 531 (I): HA 4.672 4.672 4.378 0.294 RESID 531 (I): C 177.630 177.630 175.410 2.220 RESID 531 (I): CA 60.320 60.320 61.893 -1.573 RESID 531 (I): CB 37.838 37.838 38.525 -0.687 RESID 531 (I): H 8.100 8.100 7.999 0.101 RESID 532 (F): N 126.918 126.918 126.407 0.511 RESID 532 (F): HA 5.333 5.333 5.483 -0.150 RESID 532 (F): C 175.636 175.636 175.290 0.346 RESID 532 (F): CA 57.659 57.659 56.413 1.246 RESID 532 (F): CB 41.159 41.159 42.478 -1.319 RESID 532 (F): H 8.857 8.857 8.266 0.591 RESID 533 (T): N 117.502 117.502 114.941 2.561 RESID 533 (T): HA 4.521 4.521 4.466 0.055 RESID 533 (T): C 171.776 171.776 172.331 -0.555 RESID 533 (T): CA 60.237 60.237 61.196 -0.959 RESID 533 (T): CB 70.660 70.660 70.423 0.237 RESID 533 (T): H 8.896 8.896 8.789 0.107 RESID 534 (F): N 123.348 123.348 119.685 3.663 RESID 534 (F): HA 5.256 5.256 5.256 -0.000 RESID 534 (F): C 178.264 178.264 176.117 2.147 RESID 534 (F): CA 60.092 60.092 54.376 5.716 RESID 534 (F): CB 40.134 40.134 40.645 -0.512 RESID 534 (F): H 8.700 8.700 8.523 0.177 RESID 535 (E): N 119.865 119.865 120.038 -0.173 RESID 535 (E): HA 4.183 4.183 4.224 -0.041 RESID 535 (E): CA 59.084 59.084 59.544 -0.460 RESID 535 (E): CB 31.337 31.337 30.543 0.794 RESID 535 (E): H 10.409 10.409 8.558 1.851 RESID 536 (C): N 112.803 112.803 115.403 -2.600 RESID 536 (C): HA 4.034 4.034 4.879 -0.845 RESID 536 (C): CA 54.827 54.827 57.057 -2.230 RESID 536 (C): CB 42.197 42.197 31.023 11.174 RESID 536 (C): H 7.573 7.573 7.792 -0.219 RESID 537 (D): N 111.845 111.845 118.691 -6.846 RESID 537 (D): HA 4.854 4.854 4.946 -0.092 RESID 537 (D): CA 55.291 55.291 54.926 0.365 RESID 537 (D): CB 42.321 42.321 42.632 -0.311 RESID 537 (D): H 7.842 7.842 8.810 -0.968 RESID 538 (T): N 116.258 116.258 114.341 1.917 RESID 538 (T): HA 5.499 5.499 5.205 0.294 RESID 538 (T): CA 61.435 61.435 61.650 -0.215 RESID 538 (T): CB 72.869 72.869 71.861 1.008 RESID 538 (T): H 7.267 7.267 7.618 -0.351 RESID 539 (I): N 124.508 124.508 122.248 2.260 RESID 539 (I): HA 4.598 4.598 4.649 -0.051 RESID 539 (I): CA 59.533 59.533 59.888 -0.354 RESID 539 (I): CB 42.799 42.799 42.168 0.631 RESID 539 (I): H 8.999 8.999 9.118 -0.119 RESID 540 (H): N 124.190 124.190 124.325 -0.135 RESID 540 (H): HA 5.411 5.411 5.604 -0.193 RESID 540 (H): CA 54.368 54.368 54.719 -0.351 RESID 540 (H): CB 30.304 30.304 32.251 -1.947 RESID 540 (H): H 8.448 8.448 8.805 -0.357 RESID 541 (V): N 117.397 117.397 120.978 -3.581 RESID 541 (V): HA 4.675 4.675 4.590 0.085 RESID 541 (V): C 173.626 173.626 174.517 -0.891 RESID 541 (V): CA 58.740 58.740 59.346 -0.606 RESID 541 (V): CB 36.067 36.067 34.372 1.695 RESID 541 (V): H 9.251 9.251 9.003 0.248 RESID 542 (S): N 116.666 116.666 115.201 1.465 RESID 542 (S): HA 4.462 4.462 5.110 -0.648 RESID 542 (S): C 176.302 176.302 175.785 0.517 RESID 542 (S): CA 57.219 57.219 56.561 0.658 RESID 542 (S): CB 63.946 63.946 65.626 -1.680 RESID 542 (S): H 8.264 8.264 8.402 -0.138 RESID 543 (E): N 125.811 125.811 122.669 3.142 RESID 543 (E): HA 3.840 3.840 4.132 -0.292 RESID 543 (E): C 175.878 175.878 178.405 -2.527 RESID 543 (E): CA 58.136 58.136 59.370 -1.234 RESID 543 (E): CB 30.006 30.006 29.249 0.757 RESID 543 (E): H 8.699 8.699 9.024 -0.325 RESID 544 (S): N 108.983 108.983 115.394 -6.411 RESID 544 (S): HA 4.362 4.362 4.259 0.103 RESID 544 (S): C 175.049 175.049 175.509 -0.460 RESID 544 (S): CA 57.579 57.579 60.316 -2.737 RESID 544 (S): CB 63.680 63.680 62.254 1.426 RESID 544 (S): H 7.884 7.884 8.276 -0.392 RESID 545 (I): N 121.625 121.625 120.304 1.321 RESID 545 (I): HA 3.970 3.970 4.005 -0.035 RESID 545 (I): C 174.330 174.330 176.994 -2.664 RESID 545 (I): CA 63.143 63.143 62.968 0.175 RESID 545 (I): CB 39.126 39.126 38.302 0.824 RESID 545 (I): H 7.560 7.560 7.603 -0.043 RESID 546 (G): N 112.886 112.886 108.819 4.067 RESID 546 (G): C 172.439 172.439 172.983 -0.544 RESID 546 (G): CA 46.135 46.135 46.300 -0.165 RESID 546 (G): H 8.632 8.632 8.234 0.398 RESID 547 (V): N 125.744 125.744 122.169 3.575 RESID 547 (V): HA 4.495 4.495 4.761 -0.266 RESID 547 (V): C 175.111 175.111 175.206 -0.095 RESID 547 (V): CA 61.410 61.410 60.918 0.492 RESID 547 (V): CB 33.597 33.597 34.456 -0.859 RESID 547 (V): H 7.926 7.926 7.853 0.073 RESID 548 (M): N 127.617 127.617 126.605 1.012 RESID 548 (M): HA 4.572 4.572 4.766 -0.194 RESID 548 (M): C 173.606 173.606 174.662 -1.056 RESID 548 (M): CA 54.344 54.344 54.625 -0.281 RESID 548 (M): CB 35.116 35.116 34.713 0.403 RESID 548 (M): H 9.067 9.067 8.917 0.150 RESID 549 (E): N 123.813 123.813 121.882 1.931 RESID 549 (E): HA 5.275 5.275 5.516 -0.241 RESID 549 (E): C 175.567 175.567 175.614 -0.047 RESID 549 (E): CA 55.009 55.009 54.292 0.717 RESID 549 (E): CB 32.791 32.791 33.720 -0.929 RESID 549 (E): H 8.456 8.456 8.219 0.237 RESID 550 (V): N 120.851 120.851 120.364 0.487 RESID 550 (V): HA 4.574 4.574 4.445 0.129 RESID 550 (V): C 174.302 174.302 174.157 0.145 RESID 550 (V): CA 59.507 59.507 59.019 0.488 RESID 550 (V): CB 35.123 35.123 34.217 0.906 RESID 550 (V): H 8.906 8.906 8.416 0.490 RESID 551 (K): N 121.748 121.748 125.533 -3.785 RESID 551 (K): HA 4.705 4.705 4.731 -0.026 RESID 551 (K): C 175.710 175.710 175.820 -0.110 RESID 551 (K): CA 56.476 56.476 54.936 1.540 RESID 551 (K): CB 34.874 34.874 33.020 1.854 RESID 551 (K): H 8.570 8.570 8.434 0.136 RESID 552 (V): N 121.485 121.485 124.685 -3.200 RESID 552 (V): HA 4.013 4.013 4.781 -0.768 RESID 552 (V): C 174.213 174.213 174.824 -0.611 RESID 552 (V): CA 62.624 62.624 61.277 1.347 RESID 552 (V): CB 33.168 33.168 32.411 0.757 RESID 552 (V): H 8.920 8.920 9.025 -0.105 RESID 553 (L): N 125.296 125.296 128.084 -2.788 RESID 553 (L): HA 4.882 4.882 5.420 -0.538 RESID 553 (L): C 174.656 174.656 176.093 -1.437 RESID 553 (L): CA 53.946 53.946 52.606 1.340 RESID 553 (L): CB 43.713 43.713 43.935 -0.222 RESID 553 (L): H 8.844 8.844 9.237 -0.393 RESID 554 (R): N 122.811 122.811 119.539 3.272 RESID 554 (R): HA 3.797 3.797 5.061 -1.264 RESID 554 (R): C 175.732 175.732 175.690 0.042 RESID 554 (R): CA 53.663 53.663 54.229 -0.566 RESID 554 (R): CB 33.848 33.848 33.150 0.698 RESID 554 (R): H 8.135 8.135 7.975 0.160 RESID 555 (T): N 118.980 118.980 116.618 2.362 RESID 555 (T): HA 4.679 4.679 4.261 0.418 RESID 555 (T): C 174.418 174.418 176.050 -1.632 RESID 555 (T): CA 60.086 60.086 62.002 -1.916 RESID 555 (T): CB 71.330 71.330 70.294 1.036 RESID 555 (T): H 8.911 8.911 8.043 0.868 RESID 556 (S): N 112.158 112.158 115.994 -3.836 RESID 556 (S): HA 3.751 3.751 4.309 -0.558 RESID 556 (S): C 174.080 174.080 175.552 -1.472 RESID 556 (S): CA 62.080 62.080 59.115 2.965 RESID 556 (S): H 8.661 8.661 8.497 0.164 RESID 557 (G): N 108.479 108.479 108.413 0.066 RESID 557 (G): C 171.501 171.501 173.866 -2.365 RESID 557 (G): CA 45.598 45.598 44.206 1.392 RESID 557 (G): H 7.715 7.715 8.233 -0.518 RESID 558 (A): N 121.977 121.977 124.289 -2.312 RESID 558 (A): HA 4.567 4.567 4.285 0.282 RESID 558 (A): C 176.241 176.241 176.722 -0.481 RESID 558 (A): CA 49.870 49.870 51.210 -1.340 RESID 558 (A): CB 19.889 19.889 18.132 1.757 RESID 558 (A): H 8.037 8.037 7.422 0.615 RESID 559 (R): N 119.461 119.461 122.404 -2.943 RESID 559 (R): HA 4.445 4.445 4.504 -0.059 RESID 559 (R): C 176.962 176.962 176.469 0.493 RESID 559 (R): CA 56.574 56.574 54.355 2.219 RESID 559 (R): CB 30.524 30.524 29.649 0.875 RESID 559 (R): H 8.056 8.056 8.081 -0.025 RESID 560 (G): N 114.916 114.916 114.347 0.569 RESID 560 (G): C 173.239 173.239 172.959 0.280 RESID 560 (G): CA 44.755 44.755 44.739 0.016 RESID 560 (G): H 9.305 9.305 8.161 1.144 RESID 561 (T): N 116.156 116.156 117.480 -1.324 RESID 561 (T): HA 5.802 5.802 5.516 0.286 RESID 561 (T): C 174.797 174.797 174.609 0.188 RESID 561 (T): CA 61.473 61.473 63.059 -1.586 RESID 561 (T): CB 69.910 69.910 70.474 -0.564 RESID 561 (T): H 8.751 8.751 8.450 0.301 RESID 562 (V): N 128.765 128.765 126.999 1.766 RESID 562 (V): HA 4.983 4.983 5.030 -0.047 RESID 562 (V): C 174.086 174.086 173.885 0.201 RESID 562 (V): CA 60.297 60.297 61.211 -0.914 RESID 562 (V): CB 36.488 36.488 35.787 0.701 RESID 562 (V): H 9.577 9.577 9.442 0.135 RESID 563 (I): N 126.678 126.678 127.463 -0.785 RESID 563 (I): HA 5.269 5.269 5.229 0.040 RESID 563 (I): C 175.626 175.626 174.064 1.562 RESID 563 (I): CA 58.481 58.481 59.308 -0.827 RESID 563 (I): CB 39.476 39.476 41.492 -2.016 RESID 563 (I): H 8.845 8.845 9.268 -0.423 RESID 564 (V): N 127.918 127.918 127.627 0.291 RESID 564 (V): HA 4.415 4.415 4.619 -0.204 RESID 564 (V): CA 59.018 59.018 58.657 0.361 RESID 564 (V): CB 34.655 34.655 34.116 0.539 RESID 564 (V): H 9.327 9.327 8.950 0.377 RESID 565 (P): HA 5.206 5.206 5.351 -0.145 RESID 565 (P): C 175.686 175.686 176.622 -0.936 RESID 565 (P): CA 62.115 62.115 62.154 -0.039 RESID 565 (P): CB 33.384 33.384 32.611 0.773 RESID 566 (F): N 115.589 115.589 115.141 0.448 RESID 566 (F): HA 5.837 5.837 5.638 0.199 RESID 566 (F): C 173.985 173.985 173.565 0.420 RESID 566 (F): CA 56.602 56.602 55.747 0.855 RESID 566 (F): CB 44.080 44.080 43.193 0.887 RESID 566 (F): H 8.494 8.494 8.584 -0.090 RESID 567 (R): N 115.601 115.601 115.509 0.092 RESID 567 (R): HA 5.486 5.486 5.249 0.237 RESID 567 (R): C 175.280 175.280 175.323 -0.043 RESID 567 (R): CA 55.483 55.483 54.892 0.591 RESID 567 (R): CB 33.484 33.484 32.931 0.553 RESID 567 (R): H 8.608 8.608 8.498 0.110 RESID 568 (T): N 111.816 111.816 116.908 -5.092 RESID 568 (T): HA 5.511 5.511 4.858 0.653 RESID 568 (T): C 175.407 175.407 174.170 1.237 RESID 568 (T): CA 60.831 60.831 62.618 -1.787 RESID 568 (T): CB 71.329 71.329 69.603 1.726 RESID 568 (T): H 8.488 8.488 8.708 -0.220 RESID 569 (V): N 122.594 122.594 125.911 -3.317 RESID 569 (V): HA 4.484 4.484 4.413 0.071 RESID 569 (V): C 176.060 176.060 174.336 1.724 RESID 569 (V): CA 61.574 61.574 60.189 1.385 RESID 569 (V): CB 36.252 36.252 34.076 2.176 RESID 569 (V): H 9.386 9.386 9.265 0.121 RESID 570 (E): N 125.308 125.308 126.871 -1.563 RESID 570 (E): HA 4.530 4.530 4.301 0.229 RESID 570 (E): C 176.554 176.554 175.480 1.074 RESID 570 (E): CA 58.796 58.796 55.614 3.182 RESID 570 (E): CB 30.491 30.491 29.630 0.861 RESID 570 (E): H 9.057 9.057 8.770 0.287 RESID 571 (G): N 112.019 112.019 110.417 1.602 RESID 571 (G): C 175.080 175.080 174.293 0.787 RESID 571 (G): CA 46.187 46.187 45.491 0.696 RESID 571 (G): H 7.712 7.712 8.421 -0.709 RESID 572 (T): N 119.895 119.895 117.523 2.372 RESID 572 (T): HA 4.365 4.365 4.561 -0.196 RESID 572 (T): C 176.824 176.824 172.835 3.989 RESID 572 (T): CA 63.722 63.722 61.374 2.348 RESID 572 (T): CB 69.515 69.515 68.722 0.793 RESID 572 (T): H 8.959 8.959 7.854 1.105 RESID 573 (A): N 125.682 125.682 129.262 -3.580 RESID 573 (A): HA 4.755 4.755 4.638 0.117 RESID 573 (A): C 176.378 176.378 175.507 0.871 RESID 573 (A): CA 51.093 51.093 51.999 -0.906 RESID 573 (A): CB 19.157 19.157 20.773 -1.616 RESID 573 (A): H 9.537 9.537 8.230 1.307 RESID 574 (K): N 121.739 121.739 121.577 0.162 RESID 574 (K): HA 4.536 4.536 4.053 0.483 RESID 574 (K): C 176.900 176.900 177.396 -0.496 RESID 574 (K): CA 53.714 53.714 55.271 -1.557 RESID 574 (K): CB 34.079 34.079 32.686 1.393 RESID 574 (K): H 9.681 9.681 8.365 1.316 RESID 575 (G): N 112.121 112.121 108.058 4.063 RESID 575 (G): C 177.301 177.301 174.619 2.682 RESID 575 (G): CA 42.909 42.909 44.057 -1.148 RESID 575 (G): H 9.328 9.328 7.453 1.875 RESID 576 (G): N 111.344 111.344 107.766 3.578 RESID 576 (G): C 175.524 175.524 174.815 0.709 RESID 576 (G): CA 46.970 46.970 45.809 1.161 RESID 576 (G): H 9.250 9.250 7.966 1.284 RESID 577 (G): N 104.364 104.364 110.264 -5.900 RESID 577 (G): C 173.186 173.186 173.919 -0.733 RESID 577 (G): CA 44.785 44.785 44.802 -0.017 RESID 577 (G): H 7.980 7.980 7.950 0.030 RESID 578 (E): N 121.636 121.636 119.513 2.123 RESID 578 (E): HA 4.221 4.221 4.234 -0.013 RESID 578 (E): C 175.506 175.506 176.208 -0.702 RESID 578 (E): CA 58.572 58.572 58.441 0.131 RESID 578 (E): CB 28.251 28.251 30.256 -2.005 RESID 578 (E): H 7.230 7.230 7.285 -0.055 RESID 579 (D): N 111.867 111.867 115.180 -3.313 RESID 579 (D): HA 5.384 5.384 4.514 0.870 RESID 579 (D): C 176.690 176.690 175.030 1.660 RESID 579 (D): CA 55.157 55.157 55.452 -0.294 RESID 579 (D): CB 42.846 42.846 41.435 1.411 RESID 579 (D): H 8.645 8.645 7.892 0.753 RESID 580 (F): N 116.532 116.532 112.209 4.323 RESID 580 (F): HA 4.996 4.996 5.142 -0.146 RESID 580 (F): C 173.037 173.037 173.315 -0.278 RESID 580 (F): CA 56.284 56.284 54.375 1.909 RESID 580 (F): CB 40.029 40.029 41.183 -1.154 RESID 580 (F): H 7.630 7.630 6.594 1.036 RESID 581 (E): N 119.916 119.916 120.998 -1.082 RESID 581 (E): HA 4.256 4.256 4.760 -0.504 RESID 581 (E): C 175.507 175.507 176.225 -0.718 RESID 581 (E): CA 55.237 55.237 55.318 -0.081 RESID 581 (E): CB 30.264 30.264 31.660 -1.396 RESID 581 (E): H 8.297 8.297 8.620 -0.324 RESID 582 (D): N 124.005 124.005 126.311 -2.306 RESID 582 (D): HA 4.473 4.473 4.655 -0.182 RESID 582 (D): C 175.392 175.392 175.232 0.160 RESID 582 (D): CA 55.604 55.604 54.685 0.919 RESID 582 (D): CB 41.622 41.622 41.547 0.075 RESID 582 (D): H 8.353 8.353 8.328 0.025 RESID 583 (A): N 124.597 124.597 129.810 -5.213 RESID 583 (A): HA 4.913 4.913 4.602 0.311 RESID 583 (A): C 174.334 174.334 175.771 -1.437 RESID 583 (A): CA 51.847 51.847 51.035 0.812 RESID 583 (A): CB 22.199 22.199 20.246 1.953 RESID 583 (A): H 8.657 8.657 8.229 0.428 RESID 584 (Y): N 118.797 118.797 120.709 -1.912 RESID 584 (Y): HA 4.750 4.750 4.877 -0.127 RESID 584 (Y): C 174.440 174.440 174.220 0.220 RESID 584 (Y): CA 55.517 55.517 55.378 0.139 RESID 584 (Y): CB 40.191 40.191 40.617 -0.426 RESID 584 (Y): H 7.913 7.913 7.580 0.333 RESID 585 (G): N 107.684 107.684 107.977 -0.293 RESID 585 (G): C 171.312 171.312 171.189 0.123 RESID 585 (G): CA 45.414 45.414 44.693 0.721 RESID 585 (G): H 7.101 7.101 6.961 0.140 RESID 586 (E): N 119.311 119.311 119.321 -0.010 RESID 586 (E): HA 4.858 4.858 4.873 -0.015 RESID 586 (E): C 175.356 175.356 175.642 -0.286 RESID 586 (E): CA 55.158 55.158 55.020 0.138 RESID 586 (E): CB 33.022 33.022 33.180 -0.158 RESID 586 (E): H 8.472 8.472 8.371 0.101 RESID 587 (L): N 124.179 124.179 123.894 0.285 RESID 587 (L): HA 4.603 4.603 4.729 -0.126 RESID 587 (L): C 175.087 175.087 175.980 -0.893 RESID 587 (L): CA 53.343 53.343 53.659 -0.316 RESID 587 (L): CB 44.581 44.581 44.354 0.227 RESID 587 (L): H 8.963 8.963 8.577 0.386 RESID 588 (E): N 125.384 125.384 123.043 2.341 RESID 588 (E): HA 4.860 4.860 4.575 0.285 RESID 588 (E): C 174.493 174.493 175.321 -0.828 RESID 588 (E): CA 55.222 55.222 54.885 0.337 RESID 588 (E): CB 31.439 31.439 28.445 2.994 RESID 588 (E): H 8.740 8.740 8.793 -0.053 RESID 589 (F): N 127.941 127.941 125.458 2.483 RESID 589 (F): HA 4.750 4.750 4.803 -0.053 RESID 589 (F): C 175.073 175.073 175.722 -0.649 RESID 589 (F): CA 56.483 56.483 57.861 -1.378 RESID 589 (F): CB 39.888 39.888 40.126 -0.238 RESID 589 (F): H 9.476 9.476 9.222 0.254 RESID 590 (K): N 121.653 121.653 124.376 -2.723 RESID 590 (K): C 176.871 176.871 177.452 -0.581 RESID 590 (K): CA 55.738 55.738 54.928 0.810 RESID 590 (K): CB 33.296 33.296 34.723 -1.427 RESID 590 (K): H 9.276 9.276 8.530 0.746 RESID 591 (N): N 120.637 120.637 120.429 0.208 RESID 591 (N): HA 4.721 4.721 4.504 0.217 RESID 591 (N): C 176.269 176.269 176.846 -0.577 RESID 591 (N): CA 56.270 56.270 56.191 0.080 RESID 591 (N): CB 40.229 40.229 38.597 1.632 RESID 591 (N): H 8.354 8.354 9.042 -0.688 RESID 592 (D): N 118.670 118.670 118.258 0.412 RESID 592 (D): HA 4.482 4.482 4.600 -0.118 RESID 592 (D): C 175.204 175.204 178.160 -2.956 RESID 592 (D): CA 57.692 57.692 55.556 2.136 RESID 592 (D): CB 40.237 40.237 40.704 -0.467 RESID 592 (D): H 9.453 9.453 8.516 0.937 RESID 593 (E): N 120.467 120.467 118.686 1.781 RESID 593 (E): HA 4.679 4.679 4.137 0.542 RESID 593 (E): C 178.504 178.504 176.862 1.642 RESID 593 (E): CA 57.324 57.324 57.434 -0.110 RESID 593 (E): CB 31.216 31.216 28.173 3.043 RESID 593 (E): H 8.265 8.265 8.730 -0.465 RESID 594 (T): N 111.250 111.250 111.160 0.090 RESID 594 (T): HA 4.895 4.895 4.484 0.411 RESID 594 (T): C 173.546 173.546 174.109 -0.563 RESID 594 (T): CA 62.349 62.349 63.716 -1.367 RESID 594 (T): CB 70.566 70.566 68.928 1.638 RESID 594 (T): H 8.849 8.849 8.030 0.819 RESID 595 (V): N 119.885 119.885 120.346 -0.461 RESID 595 (V): HA 5.473 5.473 5.013 0.460 RESID 595 (V): C 174.332 174.332 175.242 -0.910 RESID 595 (V): CA 61.526 61.526 60.837 0.689 RESID 595 (V): CB 35.050 35.050 31.907 3.143 RESID 595 (V): H 7.606 7.606 7.569 0.037 RESID 596 (K): N 125.638 125.638 127.712 -2.074 RESID 596 (K): HA 4.633 4.633 4.690 -0.057 RESID 596 (K): C 174.742 174.742 174.208 0.534 RESID 596 (K): CA 53.347 53.347 54.005 -0.659 RESID 596 (K): CB 37.385 37.385 36.149 1.236 RESID 596 (K): H 8.481 8.481 9.058 -0.577 RESID 597 (T): N 110.601 110.601 113.447 -2.846 RESID 597 (T): HA 5.306 5.306 5.313 -0.007 RESID 597 (T): C 173.730 173.730 173.726 0.004 RESID 597 (T): CA 60.180 60.180 60.504 -0.324 RESID 597 (T): CB 71.976 71.976 71.794 0.182 RESID 597 (T): H 7.941 7.941 8.198 -0.257 RESID 598 (I): N 122.366 122.366 122.961 -0.595 RESID 598 (I): HA 3.787 3.787 3.870 -0.083 RESID 598 (I): C 174.183 174.183 174.335 -0.152 RESID 598 (I): CA 60.706 60.706 59.856 0.850 RESID 598 (I): CB 41.595 41.595 40.612 0.983 RESID 598 (I): H 8.779 8.779 8.532 0.247 RESID 599 (R): N 125.661 125.661 125.512 0.149 RESID 599 (R): HA 5.421 5.421 5.393 0.028 RESID 599 (R): C 175.780 175.780 175.252 0.528 RESID 599 (R): CA 54.413 54.413 54.653 -0.240 RESID 599 (R): CB 32.629 32.629 32.998 -0.369 RESID 599 (R): H 8.086 8.086 8.286 -0.199 RESID 600 (V): N 121.446 121.446 122.658 -1.212 RESID 600 (V): HA 4.686 4.686 4.274 0.412 RESID 600 (V): C 174.641 174.641 174.127 0.514 RESID 600 (V): CA 60.556 60.556 61.184 -0.628 RESID 600 (V): CB 36.179 36.179 35.521 0.658 RESID 600 (V): H 8.438 8.438 8.769 -0.331 RESID 601 (K): N 129.467 129.467 127.519 1.948 RESID 601 (K): HA 4.594 4.594 4.808 -0.214 RESID 601 (K): C 174.488 174.488 175.555 -1.067 RESID 601 (K): CA 56.530 56.530 56.014 0.516 RESID 601 (K): CB 33.186 33.186 33.751 -0.565 RESID 601 (K): H 9.522 9.522 8.723 0.799 RESID 602 (I): N 128.157 128.157 126.633 1.524 RESID 602 (I): HA 4.307 4.307 4.269 0.038 RESID 602 (I): C 176.545 176.545 175.914 0.631 RESID 602 (I): CA 58.680 58.680 58.752 -0.071 RESID 602 (I): CB 37.293 37.293 37.299 -0.006 RESID 602 (I): H 8.358 8.358 8.463 -0.105 RESID 603 (V): N 130.657 130.657 127.218 3.439 RESID 603 (V): HA 3.880 3.880 4.004 -0.124 RESID 603 (V): CA 63.148 63.148 62.645 0.503 RESID 603 (V): CB 32.598 32.598 32.459 0.139 RESID 603 (V): H 7.872 7.872 8.104 -0.232 RESID 604 (D): N 128.412 128.412 123.898 4.514 RESID 604 (D): HA 4.847 4.847 4.748 0.099 RESID 604 (D): CA 52.989 52.989 52.580 0.409 RESID 604 (D): CB 40.805 40.805 42.629 -1.824 RESID 604 (D): H 8.756 8.756 8.122 0.634 RESID 611 (Q): N 118.441 118.441 122.515 -4.074 RESID 611 (Q): HA 4.395 4.395 4.717 -0.322 RESID 611 (Q): CA 57.887 57.887 55.077 2.810 RESID 611 (Q): CB 29.486 29.486 28.472 1.014 RESID 611 (Q): H 8.153 8.153 7.970 0.183 RESID 612 (E): N 123.091 123.091 122.615 0.476 RESID 612 (E): HA 4.676 4.676 4.837 -0.161 RESID 612 (E): C 174.635 174.635 175.260 -0.625 RESID 612 (E): CA 54.730 54.730 55.819 -1.089 RESID 612 (E): CB 35.671 35.671 31.940 3.731 RESID 612 (E): H 7.741 7.741 7.733 0.008 RESID 613 (N): N 116.331 116.331 121.203 -4.872 RESID 613 (N): HA 6.169 6.169 6.001 0.168 RESID 613 (N): C 174.069 174.069 173.673 0.396 RESID 613 (N): CA 50.206 50.206 52.714 -2.508 RESID 613 (N): CB 42.024 42.024 42.243 -0.219 RESID 613 (N): H 8.548 8.548 9.006 -0.458 RESID 614 (F): N 116.925 116.925 121.215 -4.290 RESID 614 (F): HA 4.479 4.479 4.924 -0.445 RESID 614 (F): C 170.555 170.555 172.264 -1.709 RESID 614 (F): CA 56.790 56.790 55.791 1.000 RESID 614 (F): CB 40.697 40.697 42.043 -1.346 RESID 614 (F): H 8.598 8.598 8.828 -0.230 RESID 615 (F): N 115.300 115.300 113.699 1.601 RESID 615 (F): HA 5.791 5.791 5.453 0.338 RESID 615 (F): C 175.558 175.558 174.071 1.487 RESID 615 (F): CA 55.320 55.320 55.403 -0.083 RESID 615 (F): CB 43.092 43.092 42.549 0.543 RESID 615 (F): H 9.388 9.388 8.741 0.647 RESID 616 (I): N 119.503 119.503 119.347 0.156 RESID 616 (I): HA 4.714 4.714 5.175 -0.461 RESID 616 (I): C 173.969 173.969 174.831 -0.862 RESID 616 (I): CA 61.377 61.377 60.283 1.094 RESID 616 (I): CB 39.034 39.034 41.346 -2.312 RESID 616 (I): H 9.149 9.149 8.182 0.967 RESID 617 (A): N 129.111 129.111 129.480 -0.369 RESID 617 (A): HA 5.202 5.202 5.387 -0.185 RESID 617 (A): C 177.331 177.331 176.516 0.815 RESID 617 (A): CA 51.188 51.188 49.648 1.540 RESID 617 (A): CB 21.703 21.703 22.108 -0.405 RESID 617 (A): H 9.404 9.404 8.357 1.047 RESID 618 (L): N 121.556 121.556 121.573 -0.017 RESID 618 (L): HA 5.166 5.166 4.706 0.460 RESID 618 (L): C 177.673 177.673 178.370 -0.697 RESID 618 (L): CA 54.179 54.179 54.139 0.040 RESID 618 (L): CB 42.634 42.634 40.946 1.688 RESID 618 (L): H 8.062 8.062 7.962 0.100 RESID 619 (G): N 110.294 110.294 110.879 -0.585 RESID 619 (G): C 171.055 171.055 173.489 -2.434 RESID 619 (G): CA 43.099 43.099 45.928 -2.829 RESID 619 (G): H 8.552 8.552 8.689 -0.137 RESID 620 (E): N 116.697 116.697 117.824 -1.127 RESID 620 (E): HA 4.305 4.305 4.620 -0.315 RESID 620 (E): CA 54.652 54.652 53.101 1.551 RESID 620 (E): CB 29.986 29.986 31.298 -1.312 RESID 620 (E): H 7.838 7.838 7.975 -0.137 RESID 621 (P): HA 4.591 4.591 4.494 0.097 RESID 621 (P): C 175.934 175.934 176.039 -0.105 RESID 621 (P): CA 62.137 62.137 62.408 -0.271 RESID 621 (P): CB 33.017 33.017 32.058 0.959 RESID 622 (K): N 121.759 121.759 123.212 -1.453 RESID 622 (K): HA 4.661 4.661 4.737 -0.076 RESID 622 (K): CA 54.880 54.880 55.012 -0.132 RESID 622 (K): CB 34.923 34.923 36.262 -1.339 RESID 622 (K): H 9.062 9.062 8.999 0.062 RESID 623 (W): N 128.407 128.407 126.438 1.969 RESID 623 (W): HA 5.113 5.113 4.899 0.214 RESID 623 (W): CA 54.687 54.687 56.043 -1.356 RESID 623 (W): CB 30.678 30.678 29.769 0.909 RESID 623 (W): H 9.291 9.291 8.967 0.324 RESID 624 (M): N 125.886 125.886 126.671 -0.785 RESID 624 (M): HA 4.694 4.694 4.605 0.089 RESID 624 (M): CA 54.868 54.868 54.419 0.449 RESID 624 (M): CB 31.452 31.452 32.971 -1.519 RESID 624 (M): H 8.753 8.753 8.233 0.520 RESID 625 (E): N 119.478 119.478 124.463 -4.985 RESID 625 (E): HA 4.220 4.220 4.319 -0.099 RESID 625 (E): CA 56.041 56.041 56.113 -0.072 RESID 625 (E): CB 30.733 30.733 31.152 -0.419 RESID 625 (E): H 7.328 7.328 8.250 -0.922 RESID 626 (R): HA 3.962 3.962 4.086 -0.124 RESID 626 (R): C 176.645 176.645 175.802 0.843 RESID 626 (R): CA 56.462 56.462 56.147 0.315 RESID 626 (R): CB 30.638 30.638 29.333 1.305 RESID 627 (G): N 108.692 108.692 111.053 -2.361 RESID 627 (G): C 174.095 174.095 174.525 -0.430 RESID 627 (G): CA 45.483 45.483 45.078 0.405 RESID 627 (G): H 8.374 8.374 8.160 0.214 RESID 628 (I): N 118.767 118.767 119.818 -1.051 RESID 628 (I): HA 4.235 4.235 4.081 0.154 RESID 628 (I): C 176.136 176.136 175.465 0.671 RESID 628 (I): CA 60.878 60.878 62.316 -1.438 RESID 628 (I): CB 39.271 39.271 38.619 0.652 RESID 628 (I): H 7.798 7.798 8.355 -0.557 RESID 629 (S): N 119.432 119.432 122.926 -3.494 RESID 629 (S): HA 4.453 4.453 4.651 -0.198 RESID 629 (S): C 174.236 174.236 172.549 1.687 RESID 629 (S): CA 58.393 58.393 57.585 0.808 RESID 629 (S): CB 63.776 63.776 64.687 -0.911 RESID 629 (S): H 8.338 8.338 8.401 -0.063 RESID 630 (E): N 123.280 123.280 121.327 1.953 RESID 630 (E): HA 4.349 4.349 4.766 -0.417 RESID 630 (E): C 176.323 176.323 175.100 1.223 RESID 630 (E): CA 56.538 56.538 55.547 0.991 RESID 630 (E): CB 30.468 30.468 31.695 -1.226 RESID 630 (E): H 8.411 8.411 8.401 0.010 RESID 631 (V): N 121.838 121.838 121.964 -0.126 RESID 631 (V): HA 4.203 4.203 4.393 -0.190 RESID 631 (V): C 176.411 176.411 176.625 -0.214 RESID 631 (V): CA 62.509 62.509 61.594 0.915 RESID 631 (V): CB 32.679 32.679 34.675 -1.996 RESID 631 (V): H 8.203 8.203 8.379 -0.176 RESID 632 (T): N 116.733 116.733 116.845 -0.112 RESID 632 (T): C 174.523 174.523 174.377 0.146 RESID 632 (T): CA 61.638 61.638 63.278 -1.640 RESID 632 (T): CB 70.035 70.035 68.997 1.038 RESID 632 (T): H 8.286 8.286 8.707 -0.421 RESID 633 (D): N 121.548 121.548 119.400 2.148 RESID 633 (D): HA 4.610 4.610 4.526 0.084 RESID 633 (D): C 175.472 175.472 176.894 -1.422 RESID 633 (D): CA 54.370 54.370 54.385 -0.015 RESID 633 (D): CB 40.856 40.856 40.304 0.552 RESID 633 (D): H 8.355 8.355 8.262 0.093 RESID 634 (R): N 118.365 118.365 121.576 -3.211 RESID 634 (R): HA 4.420 4.420 4.408 0.012 RESID 634 (R): C 175.259 175.259 175.200 0.059 RESID 634 (R): CA 55.504 55.504 54.313 1.191 RESID 634 (R): CB 31.159 31.159 28.066 3.093 RESID 634 (R): H 7.767 7.767 7.539 0.228 RESID 635 (K): N 121.629 121.629 121.739 -0.110 RESID 635 (K): HA 4.328 4.328 4.221 0.107 RESID 635 (K): C 176.757 176.757 175.943 0.814 RESID 635 (K): CA 56.207 56.207 57.062 -0.855 RESID 635 (K): CB 32.705 32.705 32.786 -0.081 RESID 635 (K): H 8.315 8.315 7.822 0.493 RESID 636 (L): N 124.700 124.700 126.083 -1.383 RESID 636 (L): HA 4.526 4.526 4.690 -0.164 RESID 636 (L): C 178.439 178.439 176.060 2.379 RESID 636 (L): CA 55.062 55.062 52.803 2.259 RESID 636 (L): CB 42.534 42.534 44.956 -2.422 RESID 636 (L): H 8.367 8.367 8.165 0.202 RESID 637 (T): N 114.124 114.124 114.865 -0.741 RESID 637 (T): HA 4.453 4.453 4.315 0.138 RESID 637 (T): C 175.386 175.386 175.612 -0.226 RESID 637 (T): CA 61.340 61.340 62.152 -0.812 RESID 637 (T): CB 70.821 70.821 69.748 1.073 RESID 637 (T): H 8.790 8.790 8.155 0.635 RESID 638 (V): N 120.499 120.499 122.870 -2.371 RESID 638 (V): HA 3.974 3.974 3.918 0.056 RESID 638 (V): C 178.076 178.076 176.872 1.204 RESID 638 (V): CA 65.198 65.198 64.632 0.566 RESID 638 (V): CB 32.024 32.024 31.977 0.047 RESID 638 (V): H 8.434 8.434 8.547 -0.113 RESID 639 (E): N 120.927 120.927 119.820 1.107 RESID 639 (E): HA 4.177 4.177 4.029 0.148 RESID 639 (E): C 179.289 179.289 178.736 0.553 RESID 639 (E): CA 59.355 59.355 60.316 -0.961 RESID 639 (E): CB 29.356 29.356 29.056 0.300 RESID 639 (E): H 8.605 8.605 8.524 0.081 RESID 640 (E): N 121.569 121.569 118.953 2.616 RESID 640 (E): HA 4.087 4.087 4.181 -0.095 RESID 640 (E): C 179.220 179.220 179.302 -0.082 RESID 640 (E): CA 58.880 58.880 58.789 0.091 RESID 640 (E): CB 30.705 30.705 29.309 1.396 RESID 640 (E): H 8.030 8.030 7.866 0.164 RESID 641 (E): N 121.178 121.178 120.229 0.949 RESID 641 (E): HA 4.038 4.038 3.996 0.042 RESID 641 (E): C 179.216 179.216 178.108 1.108 RESID 641 (E): CA 59.503 59.503 59.960 -0.457 RESID 641 (E): CB 29.494 29.494 29.874 -0.380 RESID 641 (E): H 8.704 8.704 8.182 0.522 RESID 642 (E): N 120.728 120.728 118.561 2.167 RESID 642 (E): HA 4.193 4.193 4.138 0.055 RESID 642 (E): C 178.111 178.111 178.777 -0.666 RESID 642 (E): CA 58.929 58.929 59.077 -0.148 RESID 642 (E): CB 29.366 29.366 29.326 0.040 RESID 642 (E): H 8.115 8.115 7.645 0.470 RESID 643 (A): N 121.287 121.287 123.098 -1.811 RESID 643 (A): HA 4.078 4.078 4.057 0.021 RESID 643 (A): C 180.406 180.406 179.780 0.626 RESID 643 (A): CA 54.985 54.985 55.219 -0.234 RESID 643 (A): CB 18.126 18.126 18.294 -0.168 RESID 643 (A): H 7.934 7.934 8.583 -0.649 RESID 644 (K): N 119.267 119.267 119.049 0.218 RESID 644 (K): HA 4.077 4.077 4.083 -0.006 RESID 644 (K): C 177.962 177.962 178.611 -0.649 RESID 644 (K): CA 59.112 59.112 58.805 0.307 RESID 644 (K): CB 32.615 32.615 32.153 0.462 RESID 644 (K): H 7.976 7.976 7.893 0.083 RESID 645 (R): N 119.852 119.852 120.033 -0.181 RESID 645 (R): HA 4.144 4.144 4.069 0.075 RESID 645 (R): C 179.120 179.120 178.747 0.373 RESID 645 (R): CA 59.061 59.061 59.742 -0.681 RESID 645 (R): CB 30.373 30.373 30.099 0.274 RESID 645 (R): H 7.858 7.858 7.395 0.463 RESID 646 (I): N 119.154 119.154 119.196 -0.042 RESID 646 (I): HA 3.852 3.852 3.686 0.166 RESID 646 (I): C 178.465 178.465 177.715 0.750 RESID 646 (I): CA 63.897 63.897 65.051 -1.154 RESID 646 (I): CB 38.099 38.099 37.770 0.329 RESID 646 (I): H 8.062 8.062 8.560 -0.498 RESID 647 (A): N 123.362 123.362 122.081 1.281 RESID 647 (A): HA 4.250 4.250 4.141 0.109 RESID 647 (A): C 179.661 179.661 180.235 -0.574 RESID 647 (A): CA 54.612 54.612 55.502 -0.890 RESID 647 (A): CB 18.442 18.442 18.221 0.221 RESID 647 (A): H 7.982 7.982 8.034 -0.052 RESID 648 (E): N 116.558 116.558 117.940 -1.382 RESID 648 (E): HA 4.255 4.255 4.326 -0.071 RESID 648 (E): C 178.120 178.120 178.947 -0.827 RESID 648 (E): CA 58.045 58.045 58.371 -0.326 RESID 648 (E): CB 29.968 29.968 29.287 0.681 RESID 648 (E): H 8.003 8.003 8.204 -0.201 RESID 649 (M): N 118.063 118.063 117.418 0.645 RESID 649 (M): HA 4.341 4.341 4.311 0.030 RESID 649 (M): C 177.201 177.201 177.903 -0.702 RESID 649 (M): CA 57.171 57.171 58.301 -1.130 RESID 649 (M): CB 32.859 32.859 33.452 -0.593 RESID 649 (M): H 7.891 7.891 7.958 -0.067 RESID 650 (G): N 108.539 108.539 105.838 2.701 RESID 650 (G): C 171.582 171.582 174.042 -2.460 RESID 650 (G): CA 45.352 45.352 45.699 -0.347 RESID 650 (G): H 8.101 8.101 8.070 0.031 RESID 651 (K): N 118.050 118.050 120.483 -2.433 RESID 651 (K): HA 3.474 3.474 4.197 -0.723 RESID 651 (K): CA 54.441 54.441 55.341 -0.900 RESID 651 (K): CB 31.510 31.510 31.962 -0.452 RESID 651 (K): H 6.851 6.851 7.998 -1.147 RESID 652 (P): HA 5.201 5.201 4.278 0.923 RESID 652 (P): C 176.376 176.376 175.757 0.619 RESID 652 (P): CA 62.151 62.151 62.475 -0.324 RESID 652 (P): CB 32.731 32.731 32.777 -0.046 RESID 653 (V): N 111.326 111.326 113.595 -2.269 RESID 653 (V): HA 4.733 4.733 4.481 0.252 RESID 653 (V): C 175.388 175.388 175.097 0.291 RESID 653 (V): CA 59.019 59.019 59.455 -0.436 RESID 653 (V): CB 37.544 37.544 34.221 3.322 RESID 653 (V): H 8.045 8.045 8.098 -0.053 RESID 654 (L): N 120.185 120.185 121.922 -1.737 RESID 654 (L): HA 5.003 5.003 4.608 0.395 RESID 654 (L): C 178.278 178.278 177.119 1.159 RESID 654 (L): CA 54.433 54.433 55.217 -0.784 RESID 654 (L): CB 43.171 43.171 42.212 0.959 RESID 654 (L): H 8.688 8.688 8.464 0.224 RESID 655 (G): N 108.421 108.421 108.532 -0.111 RESID 655 (G): C 174.170 174.170 174.519 -0.349 RESID 655 (G): CA 44.245 44.245 44.816 -0.571 RESID 655 (G): H 8.834 8.834 8.475 0.359 RESID 656 (E): N 120.940 120.940 119.343 1.597 RESID 656 (E): HA 3.728 3.728 4.229 -0.501 RESID 656 (E): C 176.258 176.258 177.039 -0.781 RESID 656 (E): CA 59.290 59.290 58.297 0.993 RESID 656 (E): CB 30.295 30.295 29.812 0.482 RESID 656 (E): H 8.744 8.744 8.657 0.087 RESID 657 (H): N 112.244 112.244 112.334 -0.090 RESID 657 (H): HA 5.674 5.674 5.001 0.673 RESID 657 (H): CA 51.066 51.066 52.668 -1.602 RESID 657 (H): CB 29.065 29.065 29.780 -0.715 RESID 657 (H): H 8.096 8.096 8.118 -0.022 RESID 658 (P): HA 4.684 4.684 3.975 0.709 RESID 658 (P): C 174.343 174.343 174.864 -0.521 RESID 658 (P): CA 64.076 64.076 62.604 1.472 RESID 658 (P): CB 33.586 33.586 30.498 3.088 RESID 659 (K): N 120.271 120.271 117.096 3.175 RESID 659 (K): HA 5.418 5.418 5.035 0.383 RESID 659 (K): C 173.164 173.164 174.316 -1.152 RESID 659 (K): CA 55.458 55.458 55.360 0.098 RESID 659 (K): CB 35.868 35.868 36.527 -0.659 RESID 659 (K): H 7.689 7.689 7.332 0.357 RESID 660 (L): N 131.198 131.198 124.292 6.906 RESID 660 (L): HA 4.434 4.434 4.849 -0.415 RESID 660 (L): C 174.531 174.531 174.189 0.342 RESID 660 (L): CA 53.283 53.283 53.767 -0.485 RESID 660 (L): CB 44.075 44.075 45.959 -1.884 RESID 660 (L): H 8.955 8.955 8.768 0.187 RESID 661 (E): N 129.180 129.180 126.157 3.023 RESID 661 (E): HA 4.135 4.135 4.817 -0.682 RESID 661 (E): C 173.054 173.054 175.032 -1.978 RESID 661 (E): CA 55.017 55.017 55.636 -0.619 RESID 661 (E): CB 30.913 30.913 31.460 -0.547 RESID 661 (E): H 8.716 8.716 8.483 0.233 RESID 662 (V): N 129.019 129.019 126.082 2.937 RESID 662 (V): HA 3.987 3.987 4.879 -0.892 RESID 662 (V): C 174.338 174.338 174.515 -0.177 RESID 662 (V): CA 60.341 60.341 59.503 0.838 RESID 662 (V): CB 31.242 31.242 33.125 -1.883 RESID 662 (V): H 8.595 8.595 9.012 -0.417 RESID 663 (I): N 126.055 126.055 126.831 -0.776 RESID 663 (I): HA 4.329 4.329 4.628 -0.299 RESID 663 (I): C 175.230 175.230 175.140 0.090 RESID 663 (I): CA 59.644 59.644 59.395 0.249 RESID 663 (I): CB 38.628 38.628 39.571 -0.943 RESID 663 (I): H 8.497 8.497 8.628 -0.131 RESID 664 (I): N 127.054 127.054 128.284 -1.230 RESID 664 (I): HA 4.337 4.337 4.720 -0.383 RESID 664 (I): CA 61.068 61.068 61.377 -0.309 RESID 664 (I): CB 38.990 38.990 37.908 1.082 RESID 664 (I): H 9.081 9.081 9.041 0.040 RESID 670 (F): HA 4.542 4.542 4.695 -0.153 RESID 670 (F): C 175.319 175.319 174.088 1.231 RESID 670 (F): CA 57.841 57.841 56.197 1.643 RESID 670 (F): CB 39.670 39.670 40.947 -1.276 RESID 671 (K): N 123.906 123.906 123.005 0.901 RESID 671 (K): HA 4.322 4.322 4.331 -0.009 RESID 671 (K): C 175.912 175.912 176.409 -0.497 RESID 671 (K): CA 55.951 55.951 55.831 0.120 RESID 671 (K): CB 33.449 33.449 32.817 0.632 RESID 671 (K): H 8.068 8.068 8.461 -0.393 RESID 672 (S): N 117.458 117.458 119.747 -2.289 RESID 672 (S): HA 4.454 4.454 4.644 -0.190 RESID 672 (S): C 174.757 174.757 175.381 -0.624 RESID 672 (S): CA 58.328 58.328 58.086 0.242 RESID 672 (S): CB 63.949 63.949 64.138 -0.189 RESID 672 (S): H 8.306 8.306 8.522 -0.216 RESID 673 (T): N 115.639 115.639 121.258 -5.619 RESID 673 (T): HA 4.950 4.950 4.067 0.883 RESID 673 (T): C 174.420 174.420 174.211 0.209 RESID 673 (T): CA 61.652 61.652 64.358 -2.706 RESID 673 (T): CB 69.937 69.937 68.936 1.001 RESID 673 (T): H 8.113 8.113 8.637 -0.524 RESID 674 (V): N 120.957 120.957 116.832 4.125 RESID 674 (V): HA 4.225 4.225 3.753 0.472 RESID 674 (V): C 174.979 174.979 175.051 -0.072 RESID 674 (V): CA 62.169 62.169 62.530 -0.361 RESID 674 (V): CB 32.937 32.937 31.991 0.946 RESID 674 (V): H 8.087 8.087 8.308 -0.221 N HA C CA CB H RESID 530 (G): -0.718 ----- -2.136 0.868 ----- -0.424 RESID 531 (I): 0.984 0.294 2.220 -1.573 -0.687 0.101 RESID 532 (F): 0.511 -0.150 0.346 1.246 -1.319 0.591 RESID 533 (T): 2.561 0.055 -0.555 -0.959 0.237 0.107 RESID 534 (F): 3.663 -0.000 2.147 5.716 -0.512 0.177 RESID 535 (E): -0.173 -0.041 ----- -0.460 0.794 1.851 RESID 536 (C): -2.600 -0.845 ----- -2.230 11.174 -0.219 RESID 537 (D): -6.846 -0.092 ----- 0.365 -0.311 -0.968 RESID 538 (T): 1.917 0.294 ----- -0.215 1.008 -0.351 RESID 539 (I): 2.260 -0.051 ----- -0.354 0.631 -0.119 RESID 540 (H): -0.135 -0.193 ----- -0.351 -1.947 -0.357 RESID 541 (V): -3.581 0.085 -0.891 -0.606 1.695 0.248 RESID 542 (S): 1.465 -0.648 0.517 0.658 -1.680 -0.138 RESID 543 (E): 3.142 -0.292 -2.527 -1.234 0.757 -0.325 RESID 544 (S): -6.411 0.103 -0.460 -2.737 1.426 -0.392 RESID 545 (I): 1.321 -0.035 -2.664 0.175 0.824 -0.043 RESID 546 (G): 4.067 ----- -0.544 -0.165 ----- 0.398 RESID 547 (V): 3.575 -0.266 -0.095 0.492 -0.859 0.073 RESID 548 (M): 1.012 -0.194 -1.056 -0.281 0.403 0.150 RESID 549 (E): 1.931 -0.241 -0.047 0.717 -0.929 0.237 RESID 550 (V): 0.487 0.129 0.145 0.488 0.906 0.490 RESID 551 (K): -3.785 -0.026 -0.110 1.540 1.854 0.136 RESID 552 (V): -3.200 -0.768 -0.611 1.347 0.757 -0.105 RESID 553 (L): -2.788 -0.538 -1.437 1.340 -0.222 -0.393 RESID 554 (R): 3.272 -1.264 0.042 -0.566 0.698 0.160 RESID 555 (T): 2.362 0.418 -1.632 -1.916 1.036 0.868 RESID 556 (S): -3.836 -0.558 -1.472 2.965 ----- 0.164 RESID 557 (G): 0.066 ----- -2.365 1.392 ----- -0.518 RESID 558 (A): -2.312 0.282 -0.481 -1.340 1.757 0.615 RESID 559 (R): -2.943 -0.059 0.493 2.219 0.875 -0.025 RESID 560 (G): 0.569 ----- 0.280 0.016 ----- 1.144 RESID 561 (T): -1.324 0.286 0.188 -1.586 -0.564 0.301 RESID 562 (V): 1.766 -0.047 0.201 -0.914 0.701 0.135 RESID 563 (I): -0.785 0.040 1.562 -0.827 -2.016 -0.423 RESID 564 (V): 0.291 -0.204 ----- 0.361 0.539 0.377 RESID 565 (P): ----- -0.145 -0.936 -0.039 0.773 ----- RESID 566 (F): 0.448 0.199 0.420 0.855 0.887 -0.090 RESID 567 (R): 0.092 0.237 -0.043 0.591 0.553 0.110 RESID 568 (T): -5.092 0.653 1.237 -1.787 1.726 -0.220 RESID 569 (V): -3.317 0.071 1.724 1.385 2.176 0.121 RESID 570 (E): -1.563 0.229 1.074 3.182 0.861 0.287 RESID 571 (G): 1.602 ----- 0.787 0.696 ----- -0.709 RESID 572 (T): 2.372 -0.196 3.989 2.348 0.793 1.105 RESID 573 (A): -3.580 0.117 0.871 -0.906 -1.616 1.307 RESID 574 (K): 0.162 0.483 -0.496 -1.557 1.393 1.316 RESID 575 (G): 4.063 ----- 2.682 -1.148 ----- 1.875 RESID 576 (G): 3.578 ----- 0.709 1.161 ----- 1.284 RESID 577 (G): -5.900 ----- -0.733 -0.017 ----- 0.030 RESID 578 (E): 2.123 -0.013 -0.702 0.131 -2.005 -0.055 RESID 579 (D): -3.313 0.870 1.660 -0.294 1.411 0.753 RESID 580 (F): 4.323 -0.146 -0.278 1.909 -1.154 1.036 RESID 581 (E): -1.082 -0.504 -0.718 -0.081 -1.396 -0.324 RESID 582 (D): -2.306 -0.182 0.160 0.919 0.075 0.025 RESID 583 (A): -5.213 0.311 -1.437 0.812 1.953 0.428 RESID 584 (Y): -1.912 -0.127 0.220 0.139 -0.426 0.333 RESID 585 (G): -0.293 ----- 0.123 0.721 ----- 0.140 RESID 586 (E): -0.010 -0.015 -0.286 0.138 -0.158 0.101 RESID 587 (L): 0.285 -0.126 -0.893 -0.316 0.227 0.386 RESID 588 (E): 2.341 0.285 -0.828 0.337 2.994 -0.053 RESID 589 (F): 2.483 -0.053 -0.649 -1.378 -0.238 0.254 RESID 590 (K): -2.723 ----- -0.581 0.810 -1.427 0.746 RESID 591 (N): 0.208 0.217 -0.577 0.080 1.632 -0.688 RESID 592 (D): 0.412 -0.118 -2.956 2.136 -0.467 0.937 RESID 593 (E): 1.781 0.542 1.642 -0.110 3.043 -0.465 RESID 594 (T): 0.090 0.411 -0.563 -1.367 1.638 0.819 RESID 595 (V): -0.461 0.460 -0.910 0.689 3.143 0.037 RESID 596 (K): -2.074 -0.057 0.534 -0.659 1.236 -0.577 RESID 597 (T): -2.846 -0.007 0.004 -0.324 0.182 -0.257 RESID 598 (I): -0.595 -0.083 -0.152 0.850 0.983 0.247 RESID 599 (R): 0.149 0.028 0.528 -0.240 -0.369 -0.199 RESID 600 (V): -1.212 0.412 0.514 -0.628 0.658 -0.331 RESID 601 (K): 1.948 -0.214 -1.067 0.516 -0.565 0.799 RESID 602 (I): 1.524 0.038 0.631 -0.071 -0.006 -0.105 RESID 603 (V): 3.439 -0.124 ----- 0.503 0.139 -0.232 RESID 604 (D): 4.514 0.099 ----- 0.409 -1.824 0.634 RESID 611 (Q): -4.074 -0.322 ----- 2.810 1.014 0.183 RESID 612 (E): 0.476 -0.161 -0.625 -1.089 3.731 0.008 RESID 613 (N): -4.872 0.168 0.396 -2.508 -0.219 -0.458 RESID 614 (F): -4.290 -0.445 -1.709 1.000 -1.346 -0.230 RESID 615 (F): 1.601 0.338 1.487 -0.083 0.543 0.647 RESID 616 (I): 0.156 -0.461 -0.862 1.094 -2.312 0.967 RESID 617 (A): -0.369 -0.185 0.815 1.540 -0.405 1.047 RESID 618 (L): -0.017 0.460 -0.697 0.040 1.688 0.100 RESID 619 (G): -0.585 ----- -2.434 -2.829 ----- -0.137 RESID 620 (E): -1.127 -0.315 ----- 1.551 -1.312 -0.137 RESID 621 (P): ----- 0.097 -0.105 -0.271 0.959 ----- RESID 622 (K): -1.453 -0.076 ----- -0.132 -1.339 0.062 RESID 623 (W): 1.969 0.214 ----- -1.356 0.909 0.324 RESID 624 (M): -0.785 0.089 ----- 0.449 -1.519 0.520 RESID 625 (E): -4.985 -0.099 ----- -0.072 -0.419 -0.922 RESID 626 (R): ----- -0.124 0.843 0.315 1.305 ----- RESID 627 (G): -2.361 ----- -0.430 0.405 ----- 0.214 RESID 628 (I): -1.051 0.154 0.671 -1.438 0.652 -0.557 RESID 629 (S): -3.494 -0.198 1.687 0.808 -0.911 -0.063 RESID 630 (E): 1.953 -0.417 1.223 0.991 -1.226 0.010 RESID 631 (V): -0.126 -0.190 -0.214 0.915 -1.996 -0.176 RESID 632 (T): -0.112 ----- 0.146 -1.640 1.038 -0.421 RESID 633 (D): 2.148 0.084 -1.422 -0.015 0.552 0.093 RESID 634 (R): -3.211 0.012 0.059 1.191 3.093 0.228 RESID 635 (K): -0.110 0.107 0.814 -0.855 -0.081 0.493 RESID 636 (L): -1.383 -0.164 2.379 2.259 -2.422 0.202 RESID 637 (T): -0.741 0.138 -0.226 -0.812 1.073 0.635 RESID 638 (V): -2.371 0.056 1.204 0.566 0.047 -0.113 RESID 639 (E): 1.107 0.148 0.553 -0.961 0.300 0.081 RESID 640 (E): 2.616 -0.095 -0.082 0.091 1.396 0.164 RESID 641 (E): 0.949 0.042 1.108 -0.457 -0.380 0.522 RESID 642 (E): 2.167 0.055 -0.666 -0.148 0.040 0.470 RESID 643 (A): -1.811 0.021 0.626 -0.234 -0.168 -0.649 RESID 644 (K): 0.218 -0.006 -0.649 0.307 0.462 0.083 RESID 645 (R): -0.181 0.075 0.373 -0.681 0.274 0.463 RESID 646 (I): -0.042 0.166 0.750 -1.154 0.329 -0.498 RESID 647 (A): 1.281 0.109 -0.574 -0.890 0.221 -0.052 RESID 648 (E): -1.382 -0.071 -0.827 -0.326 0.681 -0.201 RESID 649 (M): 0.645 0.030 -0.702 -1.130 -0.593 -0.067 RESID 650 (G): 2.701 ----- -2.460 -0.347 ----- 0.031 RESID 651 (K): -2.433 -0.723 ----- -0.900 -0.452 -1.147 RESID 652 (P): ----- 0.923 0.619 -0.324 -0.046 ----- RESID 653 (V): -2.269 0.252 0.291 -0.436 3.322 -0.053 RESID 654 (L): -1.737 0.395 1.159 -0.784 0.959 0.224 RESID 655 (G): -0.111 ----- -0.349 -0.571 ----- 0.359 RESID 656 (E): 1.597 -0.501 -0.781 0.993 0.482 0.087 RESID 657 (H): -0.090 0.673 ----- -1.602 -0.715 -0.022 RESID 658 (P): ----- 0.709 -0.521 1.472 3.088 ----- RESID 659 (K): 3.175 0.383 -1.152 0.098 -0.659 0.357 RESID 660 (L): 6.906 -0.415 0.342 -0.485 -1.884 0.187 RESID 661 (E): 3.023 -0.682 -1.978 -0.619 -0.547 0.233 RESID 662 (V): 2.937 -0.892 -0.177 0.838 -1.883 -0.417 RESID 663 (I): -0.776 -0.299 0.090 0.249 -0.943 -0.131 RESID 664 (I): -1.230 -0.383 ----- -0.309 1.082 0.040 RESID 670 (F): ----- -0.153 1.231 1.643 -1.276 ----- RESID 671 (K): 0.901 -0.009 -0.497 0.120 0.632 -0.393 RESID 672 (S): -2.289 -0.190 -0.624 0.242 -0.189 -0.216 RESID 673 (T): -5.619 0.883 0.209 -2.706 1.001 -0.524 RESID 674 (V): 4.125 0.472 -0.072 -0.361 0.946 -0.221 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 129 Average Difference: 0.166 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 146 Average Difference: 0.019 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 116 Average Difference: 0.069 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 135 Average Difference: -0.077 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.658 ppm Count: 121 Average Difference: -0.321 +/- 1.633 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 129 Average Difference: -0.126 +/- 0.519 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 122.276 2.830 RESID 529 (A): HA 4.490 4.490 4.576 -0.086 RESID 529 (A): CA 53.394 53.394 50.869 2.525 RESID 529 (A): CB 19.131 19.131 20.044 -0.913 RESID 529 (A): H 8.245 8.245 7.564 0.681 RESID 530 (G): N 107.513 107.513 106.340 1.173 RESID 530 (G): C 171.617 171.617 173.851 -2.234 RESID 530 (G): CA 44.529 44.529 43.864 0.665 RESID 530 (G): H 7.365 7.365 8.114 -0.749 RESID 531 (I): N 121.275 121.275 120.126 1.149 RESID 531 (I): HA 4.672 4.672 4.525 0.147 RESID 531 (I): C 177.630 177.630 175.062 2.568 RESID 531 (I): CA 60.320 60.320 61.661 -1.341 RESID 531 (I): CB 37.838 37.838 39.173 -1.335 RESID 531 (I): H 8.100 8.100 7.997 0.103 RESID 532 (F): N 126.918 126.918 126.537 0.381 RESID 532 (F): HA 5.333 5.333 5.527 -0.194 RESID 532 (F): C 175.636 175.636 175.250 0.386 RESID 532 (F): CA 57.659 57.659 56.338 1.321 RESID 532 (F): CB 41.159 41.159 42.251 -1.092 RESID 532 (F): H 8.857 8.857 8.321 0.536 RESID 533 (T): N 117.502 117.502 115.978 1.524 RESID 533 (T): HA 4.521 4.521 4.857 -0.336 RESID 533 (T): C 171.776 171.776 173.142 -1.366 RESID 533 (T): CA 60.237 60.237 60.368 -0.131 RESID 533 (T): CB 70.660 70.660 70.808 -0.148 RESID 533 (T): H 8.896 8.896 8.672 0.224 RESID 534 (F): N 123.348 123.348 120.535 2.813 RESID 534 (F): HA 5.256 5.256 5.352 -0.096 RESID 534 (F): C 178.264 178.264 176.547 1.717 RESID 534 (F): CA 60.092 60.092 54.621 5.471 RESID 534 (F): CB 40.134 40.134 40.559 -0.425 RESID 534 (F): H 8.700 8.700 9.046 -0.345 RESID 535 (E): N 119.865 119.865 120.162 -0.297 RESID 535 (E): HA 4.183 4.183 4.168 0.015 RESID 535 (E): CA 59.084 59.084 59.611 -0.527 RESID 535 (E): CB 31.337 31.337 30.355 0.982 RESID 535 (E): H 10.409 10.409 8.800 1.609 RESID 536 (C): N 112.803 112.803 114.838 -2.035 RESID 536 (C): HA 4.034 4.034 4.642 -0.608 RESID 536 (C): CA 54.827 54.827 56.948 -2.121 RESID 536 (C): CB 42.197 42.197 30.986 11.211 RESID 536 (C): H 7.573 7.573 7.794 -0.221 RESID 537 (D): N 111.845 111.845 119.276 -7.431 RESID 537 (D): HA 4.854 4.854 5.107 -0.253 RESID 537 (D): CA 55.291 55.291 54.312 0.979 RESID 537 (D): CB 42.321 42.321 42.364 -0.043 RESID 537 (D): H 7.842 7.842 8.528 -0.686 RESID 538 (T): N 116.258 116.258 115.035 1.223 RESID 538 (T): HA 5.499 5.499 5.070 0.429 RESID 538 (T): CA 61.435 61.435 61.673 -0.238 RESID 538 (T): CB 72.869 72.869 71.611 1.258 RESID 538 (T): H 7.267 7.267 7.651 -0.384 RESID 539 (I): N 124.508 124.508 122.408 2.100 RESID 539 (I): HA 4.598 4.598 4.529 0.069 RESID 539 (I): CA 59.533 59.533 59.764 -0.231 RESID 539 (I): CB 42.799 42.799 41.645 1.155 RESID 539 (I): H 8.999 8.999 9.016 -0.017 RESID 540 (H): N 124.190 124.190 122.661 1.529 RESID 540 (H): HA 5.411 5.411 5.483 -0.072 RESID 540 (H): CA 54.368 54.368 54.417 -0.049 RESID 540 (H): CB 30.304 30.304 32.255 -1.951 RESID 540 (H): H 8.448 8.448 8.377 0.071 RESID 541 (V): N 117.397 117.397 119.907 -2.510 RESID 541 (V): HA 4.675 4.675 4.777 -0.102 RESID 541 (V): C 173.626 173.626 174.032 -0.406 RESID 541 (V): CA 58.740 58.740 59.592 -0.852 RESID 541 (V): CB 36.067 36.067 35.107 0.960 RESID 541 (V): H 9.251 9.251 8.963 0.288 RESID 542 (S): N 116.666 116.666 114.296 2.370 RESID 542 (S): HA 4.462 4.462 4.868 -0.406 RESID 542 (S): C 176.302 176.302 175.509 0.793 RESID 542 (S): CA 57.219 57.219 56.008 1.211 RESID 542 (S): CB 63.946 63.946 65.219 -1.273 RESID 542 (S): H 8.264 8.264 8.514 -0.250 RESID 543 (E): N 125.811 125.811 125.608 0.203 RESID 543 (E): HA 3.840 3.840 4.117 -0.277 RESID 543 (E): C 175.878 175.878 178.527 -2.649 RESID 543 (E): CA 58.136 58.136 59.001 -0.865 RESID 543 (E): CB 30.006 30.006 28.972 1.034 RESID 543 (E): H 8.699 8.699 9.079 -0.380 RESID 544 (S): N 108.983 108.983 115.184 -6.201 RESID 544 (S): HA 4.362 4.362 4.273 0.089 RESID 544 (S): C 175.049 175.049 175.448 -0.399 RESID 544 (S): CA 57.579 57.579 60.469 -2.890 RESID 544 (S): CB 63.680 63.680 62.818 0.862 RESID 544 (S): H 7.884 7.884 7.948 -0.064 RESID 545 (I): N 121.625 121.625 120.239 1.386 RESID 545 (I): HA 3.970 3.970 3.839 0.131 RESID 545 (I): C 174.330 174.330 176.996 -2.666 RESID 545 (I): CA 63.143 63.143 62.785 0.358 RESID 545 (I): CB 39.126 39.126 38.073 1.053 RESID 545 (I): H 7.560 7.560 7.449 0.111 RESID 546 (G): N 112.886 112.886 108.802 4.084 RESID 546 (G): C 172.439 172.439 172.960 -0.521 RESID 546 (G): CA 46.135 46.135 46.277 -0.142 RESID 546 (G): H 8.632 8.632 8.268 0.364 RESID 547 (V): N 125.744 125.744 122.166 3.578 RESID 547 (V): HA 4.495 4.495 4.771 -0.276 RESID 547 (V): C 175.111 175.111 175.152 -0.041 RESID 547 (V): CA 61.410 61.410 60.905 0.505 RESID 547 (V): CB 33.597 33.597 34.498 -0.902 RESID 547 (V): H 7.926 7.926 7.860 0.066 RESID 548 (M): N 127.617 127.617 126.671 0.946 RESID 548 (M): HA 4.572 4.572 4.791 -0.219 RESID 548 (M): C 173.606 173.606 174.654 -1.048 RESID 548 (M): CA 54.344 54.344 54.542 -0.198 RESID 548 (M): CB 35.116 35.116 34.745 0.371 RESID 548 (M): H 9.067 9.067 8.906 0.161 RESID 549 (E): N 123.813 123.813 121.602 2.211 RESID 549 (E): HA 5.275 5.275 5.431 -0.156 RESID 549 (E): C 175.567 175.567 175.500 0.067 RESID 549 (E): CA 55.009 55.009 54.490 0.519 RESID 549 (E): CB 32.791 32.791 33.655 -0.864 RESID 549 (E): H 8.456 8.456 8.236 0.220 RESID 550 (V): N 120.851 120.851 124.021 -3.170 RESID 550 (V): HA 4.574 4.574 4.107 0.467 RESID 550 (V): C 174.302 174.302 174.212 0.090 RESID 550 (V): CA 59.507 59.507 60.733 -1.226 RESID 550 (V): CB 35.123 35.123 34.368 0.755 RESID 550 (V): H 8.906 8.906 8.830 0.076 RESID 551 (K): N 121.748 121.748 127.860 -6.112 RESID 551 (K): HA 4.705 4.705 4.714 -0.009 RESID 551 (K): C 175.710 175.710 175.426 0.284 RESID 551 (K): CA 56.476 56.476 55.447 1.029 RESID 551 (K): CB 34.874 34.874 33.365 1.509 RESID 551 (K): H 8.570 8.570 8.519 0.051 RESID 552 (V): N 121.485 121.485 125.119 -3.634 RESID 552 (V): HA 4.013 4.013 4.617 -0.604 RESID 552 (V): C 174.213 174.213 174.984 -0.771 RESID 552 (V): CA 62.624 62.624 61.708 0.916 RESID 552 (V): CB 33.168 33.168 32.833 0.335 RESID 552 (V): H 8.920 8.920 8.914 0.006 RESID 553 (L): N 125.296 125.296 127.646 -2.350 RESID 553 (L): HA 4.882 4.882 5.502 -0.620 RESID 553 (L): C 174.656 174.656 176.131 -1.475 RESID 553 (L): CA 53.946 53.946 52.475 1.470 RESID 553 (L): CB 43.713 43.713 43.604 0.109 RESID 553 (L): H 8.844 8.844 9.234 -0.390 RESID 554 (R): N 122.811 122.811 120.096 2.715 RESID 554 (R): HA 3.797 3.797 4.830 -1.033 RESID 554 (R): C 175.732 175.732 175.561 0.171 RESID 554 (R): CA 53.663 53.663 54.325 -0.662 RESID 554 (R): CB 33.848 33.848 33.269 0.579 RESID 554 (R): H 8.135 8.135 7.961 0.174 RESID 555 (T): N 118.980 118.980 117.979 1.001 RESID 555 (T): HA 4.679 4.679 4.273 0.406 RESID 555 (T): C 174.418 174.418 176.007 -1.589 RESID 555 (T): CA 60.086 60.086 62.156 -2.070 RESID 555 (T): CB 71.330 71.330 70.329 1.001 RESID 555 (T): H 8.911 8.911 8.396 0.515 RESID 556 (S): N 112.158 112.158 116.714 -4.556 RESID 556 (S): HA 3.751 3.751 4.272 -0.521 RESID 556 (S): C 174.080 174.080 175.434 -1.354 RESID 556 (S): CA 62.080 62.080 59.156 2.924 RESID 556 (S): H 8.661 8.661 8.557 0.104 RESID 557 (G): N 108.479 108.479 108.477 0.002 RESID 557 (G): C 171.501 171.501 173.506 -2.005 RESID 557 (G): CA 45.598 45.598 44.169 1.429 RESID 557 (G): H 7.715 7.715 8.077 -0.362 RESID 558 (A): N 121.977 121.977 123.838 -1.861 RESID 558 (A): HA 4.567 4.567 4.221 0.346 RESID 558 (A): C 176.241 176.241 176.993 -0.752 RESID 558 (A): CA 49.870 49.870 52.366 -2.496 RESID 558 (A): CB 19.889 19.889 18.381 1.508 RESID 558 (A): H 8.037 8.037 7.306 0.731 RESID 559 (R): N 119.461 119.461 125.212 -5.751 RESID 559 (R): HA 4.445 4.445 4.811 -0.366 RESID 559 (R): C 176.962 176.962 176.335 0.627 RESID 559 (R): CA 56.574 56.574 54.014 2.560 RESID 559 (R): CB 30.524 30.524 31.451 -0.927 RESID 559 (R): H 8.056 8.056 7.942 0.114 RESID 560 (G): N 114.916 114.916 113.830 1.086 RESID 560 (G): C 173.239 173.239 173.274 -0.035 RESID 560 (G): CA 44.755 44.755 44.830 -0.075 RESID 560 (G): H 9.305 9.305 8.848 0.457 RESID 561 (T): N 116.156 116.156 118.180 -2.024 RESID 561 (T): HA 5.802 5.802 5.528 0.274 RESID 561 (T): C 174.797 174.797 174.308 0.489 RESID 561 (T): CA 61.473 61.473 62.295 -0.822 RESID 561 (T): CB 69.910 69.910 70.947 -1.037 RESID 561 (T): H 8.751 8.751 8.420 0.331 RESID 562 (V): N 128.765 128.765 126.963 1.802 RESID 562 (V): HA 4.983 4.983 5.047 -0.064 RESID 562 (V): C 174.086 174.086 173.852 0.234 RESID 562 (V): CA 60.297 60.297 60.978 -0.681 RESID 562 (V): CB 36.488 36.488 35.973 0.515 RESID 562 (V): H 9.577 9.577 9.493 0.084 RESID 563 (I): N 126.678 126.678 126.185 0.493 RESID 563 (I): HA 5.269 5.269 5.110 0.159 RESID 563 (I): C 175.626 175.626 174.093 1.533 RESID 563 (I): CA 58.481 58.481 59.071 -0.590 RESID 563 (I): CB 39.476 39.476 41.574 -2.098 RESID 563 (I): H 8.845 8.845 9.208 -0.363 RESID 564 (V): N 127.918 127.918 126.811 1.107 RESID 564 (V): HA 4.415 4.415 4.618 -0.203 RESID 564 (V): CA 59.018 59.018 58.854 0.164 RESID 564 (V): CB 34.655 34.655 34.377 0.278 RESID 564 (V): H 9.327 9.327 9.227 0.100 RESID 565 (P): HA 5.206 5.206 5.403 -0.197 RESID 565 (P): C 175.686 175.686 176.664 -0.978 RESID 565 (P): CA 62.115 62.115 62.153 -0.038 RESID 565 (P): CB 33.384 33.384 32.423 0.961 RESID 566 (F): N 115.589 115.589 115.831 -0.242 RESID 566 (F): HA 5.837 5.837 5.730 0.107 RESID 566 (F): C 173.985 173.985 173.508 0.477 RESID 566 (F): CA 56.602 56.602 55.683 0.919 RESID 566 (F): CB 44.080 44.080 43.280 0.800 RESID 566 (F): H 8.494 8.494 8.549 -0.055 RESID 567 (R): N 115.601 115.601 115.919 -0.318 RESID 567 (R): HA 5.486 5.486 5.238 0.248 RESID 567 (R): C 175.280 175.280 175.233 0.047 RESID 567 (R): CA 55.483 55.483 55.126 0.357 RESID 567 (R): CB 33.484 33.484 33.463 0.021 RESID 567 (R): H 8.608 8.608 8.776 -0.168 RESID 568 (T): N 111.816 111.816 117.887 -6.071 RESID 568 (T): HA 5.511 5.511 4.736 0.775 RESID 568 (T): C 175.407 175.407 174.695 0.712 RESID 568 (T): CA 60.831 60.831 63.419 -2.588 RESID 568 (T): CB 71.329 71.329 69.237 2.092 RESID 568 (T): H 8.488 8.488 8.164 0.324 RESID 569 (V): N 122.594 122.594 128.940 -6.346 RESID 569 (V): HA 4.484 4.484 4.311 0.173 RESID 569 (V): C 176.060 176.060 174.225 1.835 RESID 569 (V): CA 61.574 61.574 60.942 0.632 RESID 569 (V): CB 36.252 36.252 34.111 2.141 RESID 569 (V): H 9.386 9.386 9.227 0.159 RESID 570 (E): N 125.308 125.308 127.444 -2.136 RESID 570 (E): HA 4.530 4.530 4.357 0.173 RESID 570 (E): C 176.554 176.554 175.797 0.757 RESID 570 (E): CA 58.796 58.796 55.383 3.413 RESID 570 (E): CB 30.491 30.491 29.497 0.994 RESID 570 (E): H 9.057 9.057 8.868 0.189 RESID 571 (G): N 112.019 112.019 110.882 1.137 RESID 571 (G): C 175.080 175.080 174.550 0.530 RESID 571 (G): CA 46.187 46.187 45.391 0.796 RESID 571 (G): H 7.712 7.712 8.291 -0.579 RESID 572 (T): N 119.895 119.895 117.597 2.298 RESID 572 (T): HA 4.365 4.365 4.553 -0.188 RESID 572 (T): C 176.824 176.824 172.882 3.942 RESID 572 (T): CA 63.722 63.722 61.496 2.226 RESID 572 (T): CB 69.515 69.515 68.380 1.135 RESID 572 (T): H 8.959 8.959 8.225 0.734 RESID 573 (A): N 125.682 125.682 128.722 -3.040 RESID 573 (A): HA 4.755 4.755 4.770 -0.015 RESID 573 (A): C 176.378 176.378 176.033 0.345 RESID 573 (A): CA 51.093 51.093 51.778 -0.685 RESID 573 (A): CB 19.157 19.157 21.401 -2.244 RESID 573 (A): H 9.537 9.537 8.433 1.104 RESID 574 (K): N 121.739 121.739 120.255 1.484 RESID 574 (K): HA 4.536 4.536 4.169 0.367 RESID 574 (K): C 176.900 176.900 177.061 -0.161 RESID 574 (K): CA 53.714 53.714 55.639 -1.925 RESID 574 (K): CB 34.079 34.079 32.963 1.116 RESID 574 (K): H 9.681 9.681 9.268 0.413 RESID 575 (G): N 112.121 112.121 104.713 7.408 RESID 575 (G): C 177.301 177.301 174.991 2.310 RESID 575 (G): CA 42.909 42.909 43.967 -1.058 RESID 575 (G): H 9.328 9.328 7.265 2.063 RESID 576 (G): N 111.344 111.344 108.990 2.354 RESID 576 (G): C 175.524 175.524 174.655 0.869 RESID 576 (G): CA 46.970 46.970 46.197 0.773 RESID 576 (G): H 9.250 9.250 8.373 0.877 RESID 577 (G): N 104.364 104.364 110.504 -6.140 RESID 577 (G): C 173.186 173.186 173.982 -0.796 RESID 577 (G): CA 44.785 44.785 44.909 -0.124 RESID 577 (G): H 7.980 7.980 8.121 -0.141 RESID 578 (E): N 121.636 121.636 119.667 1.969 RESID 578 (E): HA 4.221 4.221 4.254 -0.033 RESID 578 (E): C 175.506 175.506 176.252 -0.746 RESID 578 (E): CA 58.572 58.572 58.114 0.458 RESID 578 (E): CB 28.251 28.251 30.537 -2.285 RESID 578 (E): H 7.230 7.230 7.745 -0.515 RESID 579 (D): N 111.867 111.867 116.127 -4.260 RESID 579 (D): HA 5.384 5.384 4.703 0.681 RESID 579 (D): C 176.690 176.690 174.963 1.727 RESID 579 (D): CA 55.157 55.157 54.958 0.199 RESID 579 (D): CB 42.846 42.846 43.046 -0.200 RESID 579 (D): H 8.645 8.645 7.736 0.909 RESID 580 (F): N 116.532 116.532 112.547 3.985 RESID 580 (F): HA 4.996 4.996 5.082 -0.086 RESID 580 (F): C 173.037 173.037 173.420 -0.383 RESID 580 (F): CA 56.284 56.284 54.867 1.417 RESID 580 (F): CB 40.029 40.029 41.056 -1.027 RESID 580 (F): H 7.630 7.630 6.828 0.802 RESID 581 (E): N 119.916 119.916 120.597 -0.681 RESID 581 (E): HA 4.256 4.256 4.664 -0.408 RESID 581 (E): C 175.507 175.507 176.729 -1.222 RESID 581 (E): CA 55.237 55.237 55.580 -0.343 RESID 581 (E): CB 30.264 30.264 31.350 -1.086 RESID 581 (E): H 8.297 8.297 8.813 -0.516 RESID 582 (D): N 124.005 124.005 126.662 -2.657 RESID 582 (D): HA 4.473 4.473 4.704 -0.231 RESID 582 (D): C 175.392 175.392 175.412 -0.020 RESID 582 (D): CA 55.604 55.604 55.339 0.265 RESID 582 (D): CB 41.622 41.622 40.127 1.496 RESID 582 (D): H 8.353 8.353 8.742 -0.389 RESID 583 (A): N 124.597 124.597 128.077 -3.480 RESID 583 (A): HA 4.913 4.913 4.666 0.247 RESID 583 (A): C 174.334 174.334 175.747 -1.413 RESID 583 (A): CA 51.847 51.847 51.413 0.434 RESID 583 (A): CB 22.199 22.199 19.930 2.269 RESID 583 (A): H 8.657 8.657 8.098 0.559 RESID 584 (Y): N 118.797 118.797 120.433 -1.636 RESID 584 (Y): HA 4.750 4.750 4.912 -0.162 RESID 584 (Y): C 174.440 174.440 174.276 0.164 RESID 584 (Y): CA 55.517 55.517 55.289 0.227 RESID 584 (Y): CB 40.191 40.191 40.640 -0.449 RESID 584 (Y): H 7.913 7.913 7.414 0.499 RESID 585 (G): N 107.684 107.684 108.136 -0.452 RESID 585 (G): C 171.312 171.312 171.154 0.158 RESID 585 (G): CA 45.414 45.414 44.822 0.592 RESID 585 (G): H 7.101 7.101 7.083 0.018 RESID 586 (E): N 119.311 119.311 119.356 -0.045 RESID 586 (E): HA 4.858 4.858 4.894 -0.036 RESID 586 (E): C 175.356 175.356 175.696 -0.340 RESID 586 (E): CA 55.158 55.158 55.087 0.071 RESID 586 (E): CB 33.022 33.022 33.044 -0.022 RESID 586 (E): H 8.472 8.472 8.370 0.102 RESID 587 (L): N 124.179 124.179 124.602 -0.423 RESID 587 (L): HA 4.603 4.603 4.801 -0.198 RESID 587 (L): C 175.087 175.087 175.730 -0.643 RESID 587 (L): CA 53.343 53.343 53.664 -0.321 RESID 587 (L): CB 44.581 44.581 44.474 0.107 RESID 587 (L): H 8.963 8.963 8.810 0.153 RESID 588 (E): N 125.384 125.384 123.184 2.200 RESID 588 (E): HA 4.860 4.860 4.617 0.243 RESID 588 (E): C 174.493 174.493 175.420 -0.927 RESID 588 (E): CA 55.222 55.222 55.537 -0.315 RESID 588 (E): CB 31.439 31.439 30.439 1.000 RESID 588 (E): H 8.740 8.740 8.770 -0.030 RESID 589 (F): N 127.941 127.941 121.719 6.222 RESID 589 (F): HA 4.750 4.750 4.948 -0.198 RESID 589 (F): C 175.073 175.073 174.691 0.382 RESID 589 (F): CA 56.483 56.483 57.030 -0.547 RESID 589 (F): CB 39.888 39.888 42.785 -2.897 RESID 589 (F): H 9.476 9.476 9.268 0.208 RESID 590 (K): N 121.653 121.653 126.401 -4.748 RESID 590 (K): C 176.871 176.871 177.116 -0.245 RESID 590 (K): CA 55.738 55.738 55.065 0.673 RESID 590 (K): CB 33.296 33.296 33.566 -0.270 RESID 590 (K): H 9.276 9.276 8.453 0.823 RESID 591 (N): N 120.637 120.637 126.390 -5.753 RESID 591 (N): HA 4.721 4.721 4.302 0.419 RESID 591 (N): C 176.269 176.269 175.884 0.385 RESID 591 (N): CA 56.270 56.270 56.292 -0.022 RESID 591 (N): CB 40.229 40.229 38.046 2.183 RESID 591 (N): H 8.354 8.354 9.356 -1.002 RESID 592 (D): N 118.670 118.670 121.693 -3.023 RESID 592 (D): HA 4.482 4.482 4.628 -0.146 RESID 592 (D): C 175.204 175.204 178.076 -2.872 RESID 592 (D): CA 57.692 57.692 55.718 1.974 RESID 592 (D): CB 40.237 40.237 40.637 -0.400 RESID 592 (D): H 9.453 9.453 8.370 1.083 RESID 593 (E): N 120.467 120.467 118.772 1.695 RESID 593 (E): HA 4.679 4.679 4.159 0.520 RESID 593 (E): C 178.504 178.504 177.036 1.468 RESID 593 (E): CA 57.324 57.324 57.017 0.308 RESID 593 (E): CB 31.216 31.216 27.404 3.812 RESID 593 (E): H 8.265 8.265 8.071 0.194 RESID 594 (T): N 111.250 111.250 110.164 1.086 RESID 594 (T): HA 4.895 4.895 4.381 0.514 RESID 594 (T): C 173.546 173.546 173.460 0.086 RESID 594 (T): CA 62.349 62.349 63.658 -1.310 RESID 594 (T): CB 70.566 70.566 68.806 1.760 RESID 594 (T): H 8.849 8.849 8.049 0.800 RESID 595 (V): N 119.885 119.885 117.659 2.226 RESID 595 (V): HA 5.473 5.473 5.031 0.442 RESID 595 (V): C 174.332 174.332 174.667 -0.335 RESID 595 (V): CA 61.526 61.526 60.782 0.744 RESID 595 (V): CB 35.050 35.050 34.220 0.830 RESID 595 (V): H 7.606 7.606 7.340 0.266 RESID 596 (K): N 125.638 125.638 126.118 -0.480 RESID 596 (K): HA 4.633 4.633 4.700 -0.067 RESID 596 (K): C 174.742 174.742 174.721 0.021 RESID 596 (K): CA 53.347 53.347 53.785 -0.438 RESID 596 (K): CB 37.385 37.385 36.547 0.837 RESID 596 (K): H 8.481 8.481 8.823 -0.342 RESID 597 (T): N 110.601 110.601 112.232 -1.631 RESID 597 (T): HA 5.306 5.306 5.361 -0.055 RESID 597 (T): C 173.730 173.730 173.390 0.340 RESID 597 (T): CA 60.180 60.180 60.000 0.180 RESID 597 (T): CB 71.976 71.976 72.123 -0.146 RESID 597 (T): H 7.941 7.941 8.020 -0.079 RESID 598 (I): N 122.366 122.366 122.889 -0.523 RESID 598 (I): HA 3.787 3.787 3.977 -0.190 RESID 598 (I): C 174.183 174.183 174.343 -0.160 RESID 598 (I): CA 60.706 60.706 59.871 0.835 RESID 598 (I): CB 41.595 41.595 40.876 0.719 RESID 598 (I): H 8.779 8.779 8.742 0.037 RESID 599 (R): N 125.661 125.661 125.996 -0.335 RESID 599 (R): HA 5.421 5.421 5.385 0.036 RESID 599 (R): C 175.780 175.780 175.282 0.498 RESID 599 (R): CA 54.413 54.413 54.739 -0.326 RESID 599 (R): CB 32.629 32.629 32.973 -0.344 RESID 599 (R): H 8.086 8.086 8.355 -0.269 RESID 600 (V): N 121.446 121.446 123.261 -1.815 RESID 600 (V): HA 4.686 4.686 4.328 0.358 RESID 600 (V): C 174.641 174.641 174.537 0.104 RESID 600 (V): CA 60.556 60.556 60.950 -0.394 RESID 600 (V): CB 36.179 36.179 35.552 0.627 RESID 600 (V): H 8.438 8.438 8.804 -0.366 RESID 601 (K): N 129.467 129.467 127.864 1.603 RESID 601 (K): HA 4.594 4.594 4.777 -0.183 RESID 601 (K): C 174.488 174.488 175.883 -1.395 RESID 601 (K): CA 56.530 56.530 56.117 0.413 RESID 601 (K): CB 33.186 33.186 33.662 -0.476 RESID 601 (K): H 9.522 9.522 8.602 0.920 RESID 602 (I): N 128.157 128.157 126.441 1.716 RESID 602 (I): HA 4.307 4.307 4.285 0.022 RESID 602 (I): C 176.545 176.545 175.067 1.478 RESID 602 (I): CA 58.680 58.680 58.932 -0.252 RESID 602 (I): CB 37.293 37.293 37.588 -0.295 RESID 602 (I): H 8.358 8.358 8.666 -0.308 RESID 603 (V): N 130.657 130.657 124.912 5.745 RESID 603 (V): HA 3.880 3.880 4.255 -0.375 RESID 603 (V): CA 63.148 63.148 60.319 2.829 RESID 603 (V): CB 32.598 32.598 33.842 -1.244 RESID 603 (V): H 7.872 7.872 8.500 -0.628 RESID 604 (D): N 128.412 128.412 125.085 3.327 RESID 604 (D): HA 4.847 4.847 4.710 0.137 RESID 604 (D): CA 52.989 52.989 53.526 -0.537 RESID 604 (D): CB 40.805 40.805 41.913 -1.108 RESID 604 (D): H 8.756 8.756 8.377 0.379 RESID 611 (Q): N 118.441 118.441 125.406 -6.965 RESID 611 (Q): HA 4.395 4.395 4.622 -0.227 RESID 611 (Q): CA 57.887 57.887 55.277 2.610 RESID 611 (Q): CB 29.486 29.486 28.399 1.087 RESID 611 (Q): H 8.153 8.153 8.228 -0.075 RESID 612 (E): N 123.091 123.091 122.682 0.409 RESID 612 (E): HA 4.676 4.676 4.473 0.203 RESID 612 (E): C 174.635 174.635 174.963 -0.328 RESID 612 (E): CA 54.730 54.730 55.241 -0.511 RESID 612 (E): CB 35.671 35.671 31.880 3.791 RESID 612 (E): H 7.741 7.741 8.084 -0.343 RESID 613 (N): N 116.331 116.331 118.412 -2.081 RESID 613 (N): HA 6.169 6.169 5.707 0.462 RESID 613 (N): C 174.069 174.069 173.400 0.669 RESID 613 (N): CA 50.206 50.206 52.636 -2.430 RESID 613 (N): CB 42.024 42.024 42.805 -0.781 RESID 613 (N): H 8.548 8.548 8.551 -0.003 RESID 614 (F): N 116.925 116.925 115.497 1.428 RESID 614 (F): HA 4.479 4.479 4.974 -0.495 RESID 614 (F): C 170.555 170.555 172.420 -1.865 RESID 614 (F): CA 56.790 56.790 56.640 0.150 RESID 614 (F): CB 40.697 40.697 41.590 -0.893 RESID 614 (F): H 8.598 8.598 8.777 -0.179 RESID 615 (F): N 115.300 115.300 114.247 1.053 RESID 615 (F): HA 5.791 5.791 5.526 0.265 RESID 615 (F): C 175.558 175.558 174.372 1.186 RESID 615 (F): CA 55.320 55.320 54.871 0.449 RESID 615 (F): CB 43.092 43.092 42.413 0.679 RESID 615 (F): H 9.388 9.388 8.799 0.589 RESID 616 (I): N 119.503 119.503 119.126 0.377 RESID 616 (I): HA 4.714 4.714 5.202 -0.488 RESID 616 (I): C 173.969 173.969 174.845 -0.876 RESID 616 (I): CA 61.377 61.377 60.356 1.021 RESID 616 (I): CB 39.034 39.034 41.369 -2.335 RESID 616 (I): H 9.149 9.149 8.243 0.906 RESID 617 (A): N 129.111 129.111 128.967 0.144 RESID 617 (A): HA 5.202 5.202 5.503 -0.301 RESID 617 (A): C 177.331 177.331 176.020 1.311 RESID 617 (A): CA 51.188 51.188 49.234 1.954 RESID 617 (A): CB 21.703 21.703 22.508 -0.805 RESID 617 (A): H 9.404 9.404 8.486 0.918 RESID 618 (L): N 121.556 121.556 120.682 0.874 RESID 618 (L): HA 5.166 5.166 4.861 0.305 RESID 618 (L): C 177.673 177.673 178.029 -0.356 RESID 618 (L): CA 54.179 54.179 54.562 -0.383 RESID 618 (L): CB 42.634 42.634 42.647 -0.013 RESID 618 (L): H 8.062 8.062 7.958 0.104 RESID 619 (G): N 110.294 110.294 111.104 -0.810 RESID 619 (G): C 171.055 171.055 173.585 -2.530 RESID 619 (G): CA 43.099 43.099 45.809 -2.709 RESID 619 (G): H 8.552 8.552 8.572 -0.020 RESID 620 (E): N 116.697 116.697 118.907 -2.210 RESID 620 (E): HA 4.305 4.305 4.563 -0.258 RESID 620 (E): CA 54.652 54.652 53.546 1.106 RESID 620 (E): CB 29.986 29.986 31.074 -1.088 RESID 620 (E): H 7.838 7.838 7.924 -0.086 RESID 621 (P): HA 4.591 4.591 4.587 0.004 RESID 621 (P): C 175.934 175.934 175.943 -0.009 RESID 621 (P): CA 62.137 62.137 62.493 -0.356 RESID 621 (P): CB 33.017 33.017 32.293 0.724 RESID 622 (K): N 121.759 121.759 120.211 1.548 RESID 622 (K): HA 4.661 4.661 4.799 -0.138 RESID 622 (K): CA 54.880 54.880 54.770 0.110 RESID 622 (K): CB 34.923 34.923 35.995 -1.072 RESID 622 (K): H 9.062 9.062 9.044 0.018 RESID 623 (W): N 128.407 128.407 126.556 1.851 RESID 623 (W): HA 5.113 5.113 4.776 0.337 RESID 623 (W): CA 54.687 54.687 56.142 -1.455 RESID 623 (W): CB 30.678 30.678 29.677 1.001 RESID 623 (W): H 9.291 9.291 8.979 0.312 RESID 624 (M): N 125.886 125.886 127.057 -1.171 RESID 624 (M): HA 4.694 4.694 4.616 0.078 RESID 624 (M): CA 54.868 54.868 54.236 0.632 RESID 624 (M): CB 31.452 31.452 32.393 -0.941 RESID 624 (M): H 8.753 8.753 8.183 0.570 RESID 625 (E): N 119.478 119.478 122.356 -2.878 RESID 625 (E): HA 4.220 4.220 4.311 -0.091 RESID 625 (E): CA 56.041 56.041 56.678 -0.637 RESID 625 (E): CB 30.733 30.733 30.574 0.159 RESID 625 (E): H 7.328 7.328 8.055 -0.727 RESID 626 (R): HA 3.962 3.962 4.100 -0.138 RESID 626 (R): C 176.645 176.645 176.150 0.495 RESID 626 (R): CA 56.462 56.462 56.203 0.259 RESID 626 (R): CB 30.638 30.638 29.117 1.521 RESID 627 (G): N 108.692 108.692 110.081 -1.389 RESID 627 (G): C 174.095 174.095 174.408 -0.313 RESID 627 (G): CA 45.483 45.483 45.231 0.252 RESID 627 (G): H 8.374 8.374 8.307 0.067 RESID 628 (I): N 118.767 118.767 118.888 -0.121 RESID 628 (I): HA 4.235 4.235 4.176 0.059 RESID 628 (I): C 176.136 176.136 175.343 0.793 RESID 628 (I): CA 60.878 60.878 62.588 -1.710 RESID 628 (I): CB 39.271 39.271 38.260 1.011 RESID 628 (I): H 7.798 7.798 8.157 -0.359 RESID 629 (S): N 119.432 119.432 123.185 -3.753 RESID 629 (S): HA 4.453 4.453 4.576 -0.123 RESID 629 (S): C 174.236 174.236 173.250 0.986 RESID 629 (S): CA 58.393 58.393 57.290 1.103 RESID 629 (S): CB 63.776 63.776 64.431 -0.656 RESID 629 (S): H 8.338 8.338 8.320 0.018 RESID 630 (E): N 123.280 123.280 122.038 1.242 RESID 630 (E): HA 4.349 4.349 4.444 -0.095 RESID 630 (E): C 176.323 176.323 175.861 0.462 RESID 630 (E): CA 56.538 56.538 56.181 0.357 RESID 630 (E): CB 30.468 30.468 30.466 0.002 RESID 630 (E): H 8.411 8.411 8.413 -0.002 RESID 631 (V): N 121.838 121.838 120.978 0.860 RESID 631 (V): HA 4.203 4.203 4.483 -0.280 RESID 631 (V): C 176.411 176.411 175.891 0.520 RESID 631 (V): CA 62.509 62.509 61.011 1.498 RESID 631 (V): CB 32.679 32.679 33.077 -0.398 RESID 631 (V): H 8.203 8.203 8.069 0.134 RESID 632 (T): N 116.733 116.733 117.555 -0.822 RESID 632 (T): C 174.523 174.523 174.640 -0.117 RESID 632 (T): CA 61.638 61.638 61.543 0.095 RESID 632 (T): CB 70.035 70.035 69.771 0.264 RESID 632 (T): H 8.286 8.286 8.286 -0.000 RESID 633 (D): N 121.548 121.548 116.878 4.670 RESID 633 (D): HA 4.610 4.610 4.280 0.330 RESID 633 (D): C 175.472 175.472 175.359 0.113 RESID 633 (D): CA 54.370 54.370 55.372 -1.002 RESID 633 (D): CB 40.856 40.856 39.613 1.243 RESID 633 (D): H 8.355 8.355 8.752 -0.397 RESID 634 (R): N 118.365 118.365 120.090 -1.725 RESID 634 (R): HA 4.420 4.420 4.343 0.077 RESID 634 (R): C 175.259 175.259 176.339 -1.080 RESID 634 (R): CA 55.504 55.504 55.562 -0.058 RESID 634 (R): CB 31.159 31.159 29.865 1.294 RESID 634 (R): H 7.767 7.767 8.233 -0.466 RESID 635 (K): N 121.629 121.629 125.593 -3.964 RESID 635 (K): HA 4.328 4.328 4.530 -0.202 RESID 635 (K): C 176.757 176.757 175.131 1.626 RESID 635 (K): CA 56.207 56.207 56.029 0.178 RESID 635 (K): CB 32.705 32.705 32.564 0.141 RESID 635 (K): H 8.315 8.315 8.557 -0.242 RESID 636 (L): N 124.700 124.700 123.460 1.240 RESID 636 (L): HA 4.526 4.526 4.602 -0.076 RESID 636 (L): C 178.439 178.439 176.261 2.178 RESID 636 (L): CA 55.062 55.062 52.962 2.100 RESID 636 (L): CB 42.534 42.534 44.815 -2.280 RESID 636 (L): H 8.367 8.367 8.315 0.052 RESID 637 (T): N 114.124 114.124 115.604 -1.480 RESID 637 (T): HA 4.453 4.453 4.398 0.055 RESID 637 (T): C 175.386 175.386 175.770 -0.384 RESID 637 (T): CA 61.340 61.340 62.187 -0.847 RESID 637 (T): CB 70.821 70.821 70.350 0.471 RESID 637 (T): H 8.790 8.790 8.641 0.149 RESID 638 (V): N 120.499 120.499 121.405 -0.906 RESID 638 (V): HA 3.974 3.974 3.933 0.041 RESID 638 (V): C 178.076 178.076 176.997 1.079 RESID 638 (V): CA 65.198 65.198 64.615 0.583 RESID 638 (V): CB 32.024 32.024 31.880 0.144 RESID 638 (V): H 8.434 8.434 8.575 -0.141 RESID 639 (E): N 120.927 120.927 120.201 0.726 RESID 639 (E): HA 4.177 4.177 4.016 0.161 RESID 639 (E): C 179.289 179.289 178.712 0.577 RESID 639 (E): CA 59.355 59.355 60.313 -0.958 RESID 639 (E): CB 29.356 29.356 29.065 0.291 RESID 639 (E): H 8.605 8.605 8.578 0.027 RESID 640 (E): N 121.569 121.569 119.079 2.490 RESID 640 (E): HA 4.087 4.087 4.135 -0.048 RESID 640 (E): C 179.220 179.220 179.249 -0.029 RESID 640 (E): CA 58.880 58.880 58.725 0.155 RESID 640 (E): CB 30.705 30.705 29.292 1.413 RESID 640 (E): H 8.030 8.030 7.769 0.261 RESID 641 (E): N 121.178 121.178 119.778 1.400 RESID 641 (E): HA 4.038 4.038 3.985 0.053 RESID 641 (E): C 179.216 179.216 178.277 0.939 RESID 641 (E): CA 59.503 59.503 60.229 -0.726 RESID 641 (E): CB 29.494 29.494 29.721 -0.227 RESID 641 (E): H 8.704 8.704 8.174 0.530 RESID 642 (E): N 120.728 120.728 118.127 2.601 RESID 642 (E): HA 4.193 4.193 4.277 -0.084 RESID 642 (E): C 178.111 178.111 178.718 -0.607 RESID 642 (E): CA 58.929 58.929 58.690 0.240 RESID 642 (E): CB 29.366 29.366 29.297 0.069 RESID 642 (E): H 8.115 8.115 7.727 0.388 RESID 643 (A): N 121.287 121.287 122.854 -1.567 RESID 643 (A): HA 4.078 4.078 4.078 -0.000 RESID 643 (A): C 180.406 180.406 179.708 0.698 RESID 643 (A): CA 54.985 54.985 55.227 -0.242 RESID 643 (A): CB 18.126 18.126 18.291 -0.165 RESID 643 (A): H 7.934 7.934 8.466 -0.532 RESID 644 (K): N 119.267 119.267 118.954 0.313 RESID 644 (K): HA 4.077 4.077 4.015 0.062 RESID 644 (K): C 177.962 177.962 178.527 -0.565 RESID 644 (K): CA 59.112 59.112 59.172 -0.060 RESID 644 (K): CB 32.615 32.615 32.406 0.209 RESID 644 (K): H 7.976 7.976 7.987 -0.011 RESID 645 (R): N 119.852 119.852 120.113 -0.261 RESID 645 (R): HA 4.144 4.144 4.084 0.060 RESID 645 (R): C 179.120 179.120 178.943 0.177 RESID 645 (R): CA 59.061 59.061 59.453 -0.392 RESID 645 (R): CB 30.373 30.373 30.173 0.200 RESID 645 (R): H 7.858 7.858 7.471 0.387 RESID 646 (I): N 119.154 119.154 118.946 0.208 RESID 646 (I): HA 3.852 3.852 3.750 0.102 RESID 646 (I): C 178.465 178.465 177.716 0.749 RESID 646 (I): CA 63.897 63.897 65.063 -1.166 RESID 646 (I): CB 38.099 38.099 37.837 0.262 RESID 646 (I): H 8.062 8.062 8.575 -0.513 RESID 647 (A): N 123.362 123.362 122.302 1.060 RESID 647 (A): HA 4.250 4.250 3.960 0.290 RESID 647 (A): C 179.661 179.661 179.351 0.310 RESID 647 (A): CA 54.612 54.612 54.883 -0.272 RESID 647 (A): CB 18.442 18.442 18.270 0.172 RESID 647 (A): H 7.982 7.982 7.816 0.166 RESID 648 (E): N 116.558 116.558 117.086 -0.528 RESID 648 (E): HA 4.255 4.255 4.263 -0.008 RESID 648 (E): C 178.120 178.120 178.683 -0.563 RESID 648 (E): CA 58.045 58.045 58.356 -0.311 RESID 648 (E): CB 29.968 29.968 29.395 0.574 RESID 648 (E): H 8.003 8.003 8.132 -0.129 RESID 649 (M): N 118.063 118.063 116.913 1.150 RESID 649 (M): HA 4.341 4.341 4.423 -0.082 RESID 649 (M): C 177.201 177.201 177.617 -0.416 RESID 649 (M): CA 57.171 57.171 57.799 -0.628 RESID 649 (M): CB 32.859 32.859 33.672 -0.813 RESID 649 (M): H 7.891 7.891 7.834 0.057 RESID 650 (G): N 108.539 108.539 105.989 2.550 RESID 650 (G): C 171.582 171.582 174.287 -2.705 RESID 650 (G): CA 45.352 45.352 45.636 -0.284 RESID 650 (G): H 8.101 8.101 8.355 -0.254 RESID 651 (K): N 118.050 118.050 120.363 -2.313 RESID 651 (K): HA 3.474 3.474 4.267 -0.793 RESID 651 (K): CA 54.441 54.441 55.365 -0.924 RESID 651 (K): CB 31.510 31.510 32.023 -0.513 RESID 651 (K): H 6.851 6.851 8.146 -1.295 RESID 652 (P): HA 5.201 5.201 4.295 0.906 RESID 652 (P): C 176.376 176.376 175.691 0.685 RESID 652 (P): CA 62.151 62.151 62.624 -0.473 RESID 652 (P): CB 32.731 32.731 32.672 0.059 RESID 653 (V): N 111.326 111.326 114.398 -3.072 RESID 653 (V): HA 4.733 4.733 4.435 0.298 RESID 653 (V): C 175.388 175.388 174.871 0.517 RESID 653 (V): CA 59.019 59.019 59.141 -0.122 RESID 653 (V): CB 37.544 37.544 34.090 3.454 RESID 653 (V): H 8.045 8.045 8.047 -0.002 RESID 654 (L): N 120.185 120.185 120.212 -0.027 RESID 654 (L): HA 5.003 5.003 4.833 0.170 RESID 654 (L): C 178.278 178.278 177.732 0.546 RESID 654 (L): CA 54.433 54.433 54.331 0.102 RESID 654 (L): CB 43.171 43.171 41.988 1.183 RESID 654 (L): H 8.688 8.688 8.373 0.315 RESID 655 (G): N 108.421 108.421 109.246 -0.825 RESID 655 (G): C 174.170 174.170 174.151 0.019 RESID 655 (G): CA 44.245 44.245 44.571 -0.326 RESID 655 (G): H 8.834 8.834 8.166 0.668 RESID 656 (E): N 120.940 120.940 119.320 1.620 RESID 656 (E): HA 3.728 3.728 4.054 -0.326 RESID 656 (E): C 176.258 176.258 175.854 0.404 RESID 656 (E): CA 59.290 59.290 57.639 1.651 RESID 656 (E): CB 30.295 30.295 30.050 0.245 RESID 656 (E): H 8.744 8.744 8.475 0.269 RESID 657 (H): N 112.244 112.244 116.180 -3.936 RESID 657 (H): HA 5.674 5.674 5.018 0.656 RESID 657 (H): CA 51.066 51.066 53.282 -2.216 RESID 657 (H): CB 29.065 29.065 29.306 -0.241 RESID 657 (H): H 8.096 8.096 7.672 0.424 RESID 658 (P): HA 4.684 4.684 4.181 0.503 RESID 658 (P): C 174.343 174.343 174.666 -0.323 RESID 658 (P): CA 64.076 64.076 62.916 1.160 RESID 658 (P): CB 33.586 33.586 30.237 3.349 RESID 659 (K): N 120.271 120.271 117.126 3.145 RESID 659 (K): HA 5.418 5.418 4.866 0.552 RESID 659 (K): C 173.164 173.164 174.217 -1.053 RESID 659 (K): CA 55.458 55.458 55.098 0.360 RESID 659 (K): CB 35.868 35.868 36.477 -0.609 RESID 659 (K): H 7.689 7.689 7.386 0.303 RESID 660 (L): N 131.198 131.198 124.167 7.031 RESID 660 (L): HA 4.434 4.434 4.829 -0.395 RESID 660 (L): C 174.531 174.531 174.204 0.327 RESID 660 (L): CA 53.283 53.283 53.840 -0.557 RESID 660 (L): CB 44.075 44.075 46.067 -1.992 RESID 660 (L): H 8.955 8.955 8.504 0.451 RESID 661 (E): N 129.180 129.180 127.200 1.980 RESID 661 (E): HA 4.135 4.135 4.799 -0.664 RESID 661 (E): C 173.054 173.054 175.099 -2.045 RESID 661 (E): CA 55.017 55.017 55.657 -0.640 RESID 661 (E): CB 30.913 30.913 31.235 -0.322 RESID 661 (E): H 8.716 8.716 8.571 0.145 RESID 662 (V): N 129.019 129.019 126.136 2.883 RESID 662 (V): HA 3.987 3.987 4.740 -0.753 RESID 662 (V): C 174.338 174.338 174.485 -0.147 RESID 662 (V): CA 60.341 60.341 60.556 -0.215 RESID 662 (V): CB 31.242 31.242 33.769 -2.526 RESID 662 (V): H 8.595 8.595 8.967 -0.372 RESID 663 (I): N 126.055 126.055 125.666 0.389 RESID 663 (I): HA 4.329 4.329 4.609 -0.280 RESID 663 (I): C 175.230 175.230 175.137 0.093 RESID 663 (I): CA 59.644 59.644 59.203 0.441 RESID 663 (I): CB 38.628 38.628 40.187 -1.559 RESID 663 (I): H 8.497 8.497 8.118 0.379 RESID 664 (I): N 127.054 127.054 127.603 -0.549 RESID 664 (I): HA 4.337 4.337 4.504 -0.167 RESID 664 (I): CA 61.068 61.068 62.067 -0.999 RESID 664 (I): CB 38.990 38.990 37.670 1.320 RESID 664 (I): H 9.081 9.081 8.970 0.111 RESID 670 (F): HA 4.542 4.542 4.018 0.524 RESID 670 (F): C 175.319 175.319 176.894 -1.575 RESID 670 (F): CA 57.841 57.841 59.755 -1.914 RESID 670 (F): CB 39.670 39.670 39.347 0.323 RESID 671 (K): N 123.906 123.906 116.242 7.664 RESID 671 (K): HA 4.322 4.322 3.865 0.457 RESID 671 (K): C 175.912 175.912 175.056 0.856 RESID 671 (K): CA 55.951 55.951 56.360 -0.409 RESID 671 (K): CB 33.449 33.449 30.899 2.550 RESID 671 (K): H 8.068 8.068 8.634 -0.566 RESID 672 (S): N 117.458 117.458 112.888 4.570 RESID 672 (S): HA 4.454 4.454 4.299 0.155 RESID 672 (S): C 174.757 174.757 174.795 -0.038 RESID 672 (S): CA 58.328 58.328 58.942 -0.614 RESID 672 (S): CB 63.949 63.949 63.546 0.403 RESID 672 (S): H 8.306 8.306 7.671 0.635 RESID 673 (T): N 115.639 115.639 116.552 -0.913 RESID 673 (T): HA 4.950 4.950 4.543 0.407 RESID 673 (T): C 174.420 174.420 173.649 0.771 RESID 673 (T): CA 61.652 61.652 61.937 -0.285 RESID 673 (T): CB 69.937 69.937 69.367 0.570 RESID 673 (T): H 8.113 8.113 7.795 0.318 RESID 674 (V): N 120.957 120.957 120.766 0.191 RESID 674 (V): HA 4.225 4.225 4.488 -0.263 RESID 674 (V): C 174.979 174.979 174.905 0.074 RESID 674 (V): CA 62.169 62.169 62.506 -0.337 RESID 674 (V): CB 32.937 32.937 32.610 0.327 RESID 674 (V): H 8.087 8.087 8.482 -0.395 N HA C CA CB H RESID 530 (G): 1.173 ----- -2.234 0.665 ----- -0.749 RESID 531 (I): 1.149 0.147 2.568 -1.341 -1.335 0.103 RESID 532 (F): 0.381 -0.194 0.386 1.321 -1.092 0.536 RESID 533 (T): 1.524 -0.336 -1.366 -0.131 -0.148 0.224 RESID 534 (F): 2.813 -0.096 1.717 5.471 -0.425 -0.345 RESID 535 (E): -0.297 0.015 ----- -0.527 0.982 1.609 RESID 536 (C): -2.035 -0.608 ----- -2.121 11.211 -0.221 RESID 537 (D): -7.431 -0.253 ----- 0.979 -0.043 -0.686 RESID 538 (T): 1.223 0.429 ----- -0.238 1.258 -0.384 RESID 539 (I): 2.100 0.069 ----- -0.231 1.155 -0.017 RESID 540 (H): 1.529 -0.072 ----- -0.049 -1.951 0.071 RESID 541 (V): -2.510 -0.102 -0.406 -0.852 0.960 0.288 RESID 542 (S): 2.370 -0.406 0.793 1.211 -1.273 -0.250 RESID 543 (E): 0.203 -0.277 -2.649 -0.865 1.034 -0.380 RESID 544 (S): -6.201 0.089 -0.399 -2.890 0.862 -0.064 RESID 545 (I): 1.386 0.131 -2.666 0.358 1.053 0.111 RESID 546 (G): 4.084 ----- -0.521 -0.142 ----- 0.364 RESID 547 (V): 3.578 -0.276 -0.041 0.505 -0.902 0.066 RESID 548 (M): 0.946 -0.219 -1.048 -0.198 0.371 0.161 RESID 549 (E): 2.211 -0.156 0.067 0.519 -0.864 0.220 RESID 550 (V): -3.170 0.467 0.090 -1.226 0.755 0.076 RESID 551 (K): -6.112 -0.009 0.284 1.029 1.509 0.051 RESID 552 (V): -3.634 -0.604 -0.771 0.916 0.335 0.006 RESID 553 (L): -2.350 -0.620 -1.475 1.470 0.109 -0.390 RESID 554 (R): 2.715 -1.033 0.171 -0.662 0.579 0.174 RESID 555 (T): 1.001 0.406 -1.589 -2.070 1.001 0.515 RESID 556 (S): -4.556 -0.521 -1.354 2.924 ----- 0.104 RESID 557 (G): 0.002 ----- -2.005 1.429 ----- -0.362 RESID 558 (A): -1.861 0.346 -0.752 -2.496 1.508 0.731 RESID 559 (R): -5.751 -0.366 0.627 2.560 -0.927 0.114 RESID 560 (G): 1.086 ----- -0.035 -0.075 ----- 0.457 RESID 561 (T): -2.024 0.274 0.489 -0.822 -1.037 0.331 RESID 562 (V): 1.802 -0.064 0.234 -0.681 0.515 0.084 RESID 563 (I): 0.493 0.159 1.533 -0.590 -2.098 -0.363 RESID 564 (V): 1.107 -0.203 ----- 0.164 0.278 0.100 RESID 565 (P): ----- -0.197 -0.978 -0.038 0.961 ----- RESID 566 (F): -0.242 0.107 0.477 0.919 0.800 -0.055 RESID 567 (R): -0.318 0.248 0.047 0.357 0.021 -0.168 RESID 568 (T): -6.071 0.775 0.712 -2.588 2.092 0.324 RESID 569 (V): -6.346 0.173 1.835 0.632 2.141 0.159 RESID 570 (E): -2.136 0.173 0.757 3.413 0.994 0.189 RESID 571 (G): 1.137 ----- 0.530 0.796 ----- -0.579 RESID 572 (T): 2.298 -0.188 3.942 2.226 1.135 0.734 RESID 573 (A): -3.040 -0.015 0.345 -0.685 -2.244 1.104 RESID 574 (K): 1.484 0.367 -0.161 -1.925 1.116 0.413 RESID 575 (G): 7.408 ----- 2.310 -1.058 ----- 2.063 RESID 576 (G): 2.354 ----- 0.869 0.773 ----- 0.877 RESID 577 (G): -6.140 ----- -0.796 -0.124 ----- -0.141 RESID 578 (E): 1.969 -0.033 -0.746 0.458 -2.285 -0.515 RESID 579 (D): -4.260 0.681 1.727 0.199 -0.200 0.909 RESID 580 (F): 3.985 -0.086 -0.383 1.417 -1.027 0.802 RESID 581 (E): -0.681 -0.408 -1.222 -0.343 -1.086 -0.516 RESID 582 (D): -2.657 -0.231 -0.020 0.265 1.496 -0.389 RESID 583 (A): -3.480 0.247 -1.413 0.434 2.269 0.559 RESID 584 (Y): -1.636 -0.162 0.164 0.227 -0.449 0.499 RESID 585 (G): -0.452 ----- 0.158 0.592 ----- 0.018 RESID 586 (E): -0.045 -0.036 -0.340 0.071 -0.022 0.102 RESID 587 (L): -0.423 -0.198 -0.643 -0.321 0.107 0.153 RESID 588 (E): 2.200 0.243 -0.927 -0.315 1.000 -0.030 RESID 589 (F): 6.222 -0.198 0.382 -0.547 -2.897 0.208 RESID 590 (K): -4.748 ----- -0.245 0.673 -0.270 0.823 RESID 591 (N): -5.753 0.419 0.385 -0.022 2.183 -1.002 RESID 592 (D): -3.023 -0.146 -2.872 1.974 -0.400 1.083 RESID 593 (E): 1.695 0.520 1.468 0.308 3.812 0.194 RESID 594 (T): 1.086 0.514 0.086 -1.310 1.760 0.800 RESID 595 (V): 2.226 0.442 -0.335 0.744 0.830 0.266 RESID 596 (K): -0.480 -0.067 0.021 -0.438 0.837 -0.342 RESID 597 (T): -1.631 -0.055 0.340 0.180 -0.146 -0.079 RESID 598 (I): -0.523 -0.190 -0.160 0.835 0.719 0.037 RESID 599 (R): -0.335 0.036 0.498 -0.326 -0.344 -0.269 RESID 600 (V): -1.815 0.358 0.104 -0.394 0.627 -0.366 RESID 601 (K): 1.603 -0.183 -1.395 0.413 -0.476 0.920 RESID 602 (I): 1.716 0.022 1.478 -0.252 -0.295 -0.308 RESID 603 (V): 5.745 -0.375 ----- 2.829 -1.244 -0.628 RESID 604 (D): 3.327 0.137 ----- -0.537 -1.108 0.379 RESID 611 (Q): -6.965 -0.227 ----- 2.610 1.087 -0.075 RESID 612 (E): 0.409 0.203 -0.328 -0.511 3.791 -0.343 RESID 613 (N): -2.081 0.462 0.669 -2.430 -0.781 -0.003 RESID 614 (F): 1.428 -0.495 -1.865 0.150 -0.893 -0.179 RESID 615 (F): 1.053 0.265 1.186 0.449 0.679 0.589 RESID 616 (I): 0.377 -0.488 -0.876 1.021 -2.335 0.906 RESID 617 (A): 0.144 -0.301 1.311 1.954 -0.805 0.918 RESID 618 (L): 0.874 0.305 -0.356 -0.383 -0.013 0.104 RESID 619 (G): -0.810 ----- -2.530 -2.709 ----- -0.020 RESID 620 (E): -2.210 -0.258 ----- 1.106 -1.088 -0.086 RESID 621 (P): ----- 0.004 -0.009 -0.356 0.724 ----- RESID 622 (K): 1.548 -0.138 ----- 0.110 -1.072 0.018 RESID 623 (W): 1.851 0.337 ----- -1.455 1.001 0.312 RESID 624 (M): -1.171 0.078 ----- 0.632 -0.941 0.570 RESID 625 (E): -2.878 -0.091 ----- -0.637 0.159 -0.727 RESID 626 (R): ----- -0.138 0.495 0.259 1.521 ----- RESID 627 (G): -1.389 ----- -0.313 0.252 ----- 0.067 RESID 628 (I): -0.121 0.059 0.793 -1.710 1.011 -0.359 RESID 629 (S): -3.753 -0.123 0.986 1.103 -0.656 0.018 RESID 630 (E): 1.242 -0.095 0.462 0.357 0.002 -0.002 RESID 631 (V): 0.860 -0.280 0.520 1.498 -0.398 0.134 RESID 632 (T): -0.822 ----- -0.117 0.095 0.264 -0.000 RESID 633 (D): 4.670 0.330 0.113 -1.002 1.243 -0.397 RESID 634 (R): -1.725 0.077 -1.080 -0.058 1.294 -0.466 RESID 635 (K): -3.964 -0.202 1.626 0.178 0.141 -0.242 RESID 636 (L): 1.240 -0.076 2.178 2.100 -2.280 0.052 RESID 637 (T): -1.480 0.055 -0.384 -0.847 0.471 0.149 RESID 638 (V): -0.906 0.041 1.079 0.583 0.144 -0.141 RESID 639 (E): 0.726 0.161 0.577 -0.958 0.291 0.027 RESID 640 (E): 2.490 -0.048 -0.029 0.155 1.413 0.261 RESID 641 (E): 1.400 0.053 0.939 -0.726 -0.227 0.530 RESID 642 (E): 2.601 -0.084 -0.607 0.240 0.069 0.388 RESID 643 (A): -1.567 -0.000 0.698 -0.242 -0.165 -0.532 RESID 644 (K): 0.313 0.062 -0.565 -0.060 0.209 -0.011 RESID 645 (R): -0.261 0.060 0.177 -0.392 0.200 0.387 RESID 646 (I): 0.208 0.102 0.749 -1.166 0.262 -0.513 RESID 647 (A): 1.060 0.290 0.310 -0.272 0.172 0.166 RESID 648 (E): -0.528 -0.008 -0.563 -0.311 0.574 -0.129 RESID 649 (M): 1.150 -0.082 -0.416 -0.628 -0.813 0.057 RESID 650 (G): 2.550 ----- -2.705 -0.284 ----- -0.254 RESID 651 (K): -2.313 -0.793 ----- -0.924 -0.513 -1.295 RESID 652 (P): ----- 0.906 0.685 -0.473 0.059 ----- RESID 653 (V): -3.072 0.298 0.517 -0.122 3.454 -0.002 RESID 654 (L): -0.027 0.170 0.546 0.102 1.183 0.315 RESID 655 (G): -0.825 ----- 0.019 -0.326 ----- 0.668 RESID 656 (E): 1.620 -0.326 0.404 1.651 0.245 0.269 RESID 657 (H): -3.936 0.656 ----- -2.216 -0.241 0.424 RESID 658 (P): ----- 0.503 -0.323 1.160 3.349 ----- RESID 659 (K): 3.145 0.552 -1.053 0.360 -0.609 0.303 RESID 660 (L): 7.031 -0.395 0.327 -0.557 -1.992 0.451 RESID 661 (E): 1.980 -0.664 -2.045 -0.640 -0.322 0.145 RESID 662 (V): 2.883 -0.753 -0.147 -0.215 -2.526 -0.372 RESID 663 (I): 0.389 -0.280 0.093 0.441 -1.559 0.379 RESID 664 (I): -0.549 -0.167 ----- -0.999 1.320 0.111 RESID 670 (F): ----- 0.524 -1.575 -1.914 0.323 ----- RESID 671 (K): 7.664 0.457 0.856 -0.409 2.550 -0.566 RESID 672 (S): 4.570 0.155 -0.038 -0.614 0.403 0.635 RESID 673 (T): -0.913 0.407 0.771 -0.285 0.570 0.318 RESID 674 (V): 0.191 -0.263 0.074 -0.337 0.327 -0.395 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 129 Average Difference: 0.051 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 146 Average Difference: 0.011 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 116 Average Difference: 0.027 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 135 Average Difference: -0.050 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.629 ppm Count: 121 Average Difference: -0.274 +/- 1.612 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 129 Average Difference: -0.107 +/- 0.486 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 121.651 3.455 RESID 529 (A): HA 4.490 4.490 4.516 -0.026 RESID 529 (A): CA 53.394 53.394 50.226 3.168 RESID 529 (A): CB 19.131 19.131 20.939 -1.808 RESID 529 (A): H 8.245 8.245 7.673 0.572 RESID 530 (G): N 107.513 107.513 107.429 0.084 RESID 530 (G): C 171.617 171.617 173.931 -2.314 RESID 530 (G): CA 44.529 44.529 43.382 1.147 RESID 530 (G): H 7.365 7.365 8.347 -0.982 RESID 531 (I): N 121.275 121.275 119.885 1.390 RESID 531 (I): HA 4.672 4.672 4.389 0.283 RESID 531 (I): C 177.630 177.630 175.100 2.530 RESID 531 (I): CA 60.320 60.320 62.199 -1.879 RESID 531 (I): CB 37.838 37.838 38.684 -0.846 RESID 531 (I): H 8.100 8.100 8.084 0.016 RESID 532 (F): N 126.918 126.918 126.634 0.284 RESID 532 (F): HA 5.333 5.333 5.565 -0.232 RESID 532 (F): C 175.636 175.636 175.209 0.427 RESID 532 (F): CA 57.659 57.659 56.346 1.313 RESID 532 (F): CB 41.159 41.159 42.564 -1.405 RESID 532 (F): H 8.857 8.857 8.403 0.454 RESID 533 (T): N 117.502 117.502 115.552 1.950 RESID 533 (T): HA 4.521 4.521 4.812 -0.291 RESID 533 (T): C 171.776 171.776 172.991 -1.215 RESID 533 (T): CA 60.237 60.237 60.210 0.027 RESID 533 (T): CB 70.660 70.660 70.699 -0.039 RESID 533 (T): H 8.896 8.896 8.832 0.064 RESID 534 (F): N 123.348 123.348 119.448 3.900 RESID 534 (F): HA 5.256 5.256 5.357 -0.101 RESID 534 (F): C 178.264 178.264 176.406 1.858 RESID 534 (F): CA 60.092 60.092 54.522 5.570 RESID 534 (F): CB 40.134 40.134 40.912 -0.778 RESID 534 (F): H 8.700 8.700 8.842 -0.142 RESID 535 (E): N 119.865 119.865 120.065 -0.200 RESID 535 (E): HA 4.183 4.183 4.130 0.053 RESID 535 (E): CA 59.084 59.084 59.339 -0.255 RESID 535 (E): CB 31.337 31.337 30.440 0.897 RESID 535 (E): H 10.409 10.409 8.652 1.757 RESID 536 (C): N 112.803 112.803 113.265 -0.462 RESID 536 (C): HA 4.034 4.034 4.635 -0.601 RESID 536 (C): CA 54.827 54.827 57.009 -2.182 RESID 536 (C): CB 42.197 42.197 31.437 10.760 RESID 536 (C): H 7.573 7.573 7.750 -0.177 RESID 537 (D): N 111.845 111.845 116.662 -4.817 RESID 537 (D): HA 4.854 4.854 5.064 -0.210 RESID 537 (D): CA 55.291 55.291 54.091 1.200 RESID 537 (D): CB 42.321 42.321 42.093 0.229 RESID 537 (D): H 7.842 7.842 8.551 -0.709 RESID 538 (T): N 116.258 116.258 115.611 0.647 RESID 538 (T): HA 5.499 5.499 4.962 0.537 RESID 538 (T): CA 61.435 61.435 62.086 -0.651 RESID 538 (T): CB 72.869 72.869 71.308 1.561 RESID 538 (T): H 7.267 7.267 7.634 -0.367 RESID 539 (I): N 124.508 124.508 124.018 0.490 RESID 539 (I): HA 4.598 4.598 4.672 -0.074 RESID 539 (I): CA 59.533 59.533 59.565 -0.032 RESID 539 (I): CB 42.799 42.799 42.568 0.231 RESID 539 (I): H 8.999 8.999 9.299 -0.300 RESID 540 (H): N 124.190 124.190 122.758 1.432 RESID 540 (H): HA 5.411 5.411 5.513 -0.102 RESID 540 (H): CA 54.368 54.368 54.586 -0.218 RESID 540 (H): CB 30.304 30.304 32.696 -2.392 RESID 540 (H): H 8.448 8.448 8.512 -0.064 RESID 541 (V): N 117.397 117.397 119.129 -1.732 RESID 541 (V): HA 4.675 4.675 4.738 -0.063 RESID 541 (V): C 173.626 173.626 174.311 -0.685 RESID 541 (V): CA 58.740 58.740 59.431 -0.691 RESID 541 (V): CB 36.067 36.067 34.882 1.185 RESID 541 (V): H 9.251 9.251 9.195 0.056 RESID 542 (S): N 116.666 116.666 115.012 1.654 RESID 542 (S): HA 4.462 4.462 5.190 -0.728 RESID 542 (S): C 176.302 176.302 176.137 0.165 RESID 542 (S): CA 57.219 57.219 56.758 0.461 RESID 542 (S): CB 63.946 63.946 65.933 -1.987 RESID 542 (S): H 8.264 8.264 8.334 -0.070 RESID 543 (E): N 125.811 125.811 124.927 0.884 RESID 543 (E): HA 3.840 3.840 4.086 -0.246 RESID 543 (E): C 175.878 175.878 178.668 -2.790 RESID 543 (E): CA 58.136 58.136 59.698 -1.562 RESID 543 (E): CB 30.006 30.006 29.085 0.921 RESID 543 (E): H 8.699 8.699 9.143 -0.444 RESID 544 (S): N 108.983 108.983 114.727 -5.744 RESID 544 (S): HA 4.362 4.362 4.272 0.090 RESID 544 (S): C 175.049 175.049 175.421 -0.372 RESID 544 (S): CA 57.579 57.579 60.582 -3.003 RESID 544 (S): CB 63.680 63.680 62.687 0.993 RESID 544 (S): H 7.884 7.884 8.300 -0.416 RESID 545 (I): N 121.625 121.625 120.187 1.438 RESID 545 (I): HA 3.970 3.970 3.709 0.261 RESID 545 (I): C 174.330 174.330 176.956 -2.626 RESID 545 (I): CA 63.143 63.143 62.688 0.455 RESID 545 (I): CB 39.126 39.126 38.037 1.089 RESID 545 (I): H 7.560 7.560 7.460 0.100 RESID 546 (G): N 112.886 112.886 108.627 4.259 RESID 546 (G): C 172.439 172.439 172.994 -0.555 RESID 546 (G): CA 46.135 46.135 46.474 -0.339 RESID 546 (G): H 8.632 8.632 8.399 0.233 RESID 547 (V): N 125.744 125.744 121.964 3.780 RESID 547 (V): HA 4.495 4.495 4.862 -0.367 RESID 547 (V): C 175.111 175.111 175.391 -0.280 RESID 547 (V): CA 61.410 61.410 61.470 -0.060 RESID 547 (V): CB 33.597 33.597 34.714 -1.117 RESID 547 (V): H 7.926 7.926 7.798 0.128 RESID 548 (M): N 127.617 127.617 126.979 0.638 RESID 548 (M): HA 4.572 4.572 4.824 -0.252 RESID 548 (M): C 173.606 173.606 174.960 -1.354 RESID 548 (M): CA 54.344 54.344 54.509 -0.165 RESID 548 (M): CB 35.116 35.116 35.044 0.072 RESID 548 (M): H 9.067 9.067 8.886 0.181 RESID 549 (E): N 123.813 123.813 121.985 1.828 RESID 549 (E): HA 5.275 5.275 5.516 -0.241 RESID 549 (E): C 175.567 175.567 175.461 0.106 RESID 549 (E): CA 55.009 55.009 54.267 0.742 RESID 549 (E): CB 32.791 32.791 33.717 -0.926 RESID 549 (E): H 8.456 8.456 8.248 0.208 RESID 550 (V): N 120.851 120.851 119.948 0.903 RESID 550 (V): HA 4.574 4.574 4.423 0.151 RESID 550 (V): C 174.302 174.302 174.284 0.018 RESID 550 (V): CA 59.507 59.507 59.145 0.362 RESID 550 (V): CB 35.123 35.123 34.559 0.564 RESID 550 (V): H 8.906 8.906 8.343 0.563 RESID 551 (K): N 121.748 121.748 126.539 -4.791 RESID 551 (K): HA 4.705 4.705 4.685 0.020 RESID 551 (K): C 175.710 175.710 175.740 -0.030 RESID 551 (K): CA 56.476 56.476 55.714 0.762 RESID 551 (K): CB 34.874 34.874 33.261 1.613 RESID 551 (K): H 8.570 8.570 8.423 0.147 RESID 552 (V): N 121.485 121.485 123.726 -2.241 RESID 552 (V): HA 4.013 4.013 4.783 -0.770 RESID 552 (V): C 174.213 174.213 175.141 -0.928 RESID 552 (V): CA 62.624 62.624 61.498 1.125 RESID 552 (V): CB 33.168 33.168 32.561 0.607 RESID 552 (V): H 8.920 8.920 8.924 -0.004 RESID 553 (L): N 125.296 125.296 126.147 -0.851 RESID 553 (L): HA 4.882 4.882 5.721 -0.839 RESID 553 (L): C 174.656 174.656 175.644 -0.988 RESID 553 (L): CA 53.946 53.946 52.719 1.227 RESID 553 (L): CB 43.713 43.713 45.943 -2.230 RESID 553 (L): H 8.844 8.844 9.446 -0.602 RESID 554 (R): N 122.811 122.811 120.541 2.270 RESID 554 (R): HA 3.797 3.797 4.979 -1.182 RESID 554 (R): C 175.732 175.732 175.121 0.611 RESID 554 (R): CA 53.663 53.663 53.511 0.152 RESID 554 (R): CB 33.848 33.848 33.495 0.353 RESID 554 (R): H 8.135 8.135 8.150 -0.015 RESID 555 (T): N 118.980 118.980 117.803 1.177 RESID 555 (T): HA 4.679 4.679 4.323 0.356 RESID 555 (T): C 174.418 174.418 176.369 -1.951 RESID 555 (T): CA 60.086 60.086 61.407 -1.321 RESID 555 (T): CB 71.330 71.330 70.208 1.122 RESID 555 (T): H 8.911 8.911 8.288 0.623 RESID 556 (S): N 112.158 112.158 122.092 -9.934 RESID 556 (S): HA 3.751 3.751 4.309 -0.558 RESID 556 (S): C 174.080 174.080 174.303 -0.223 RESID 556 (S): CA 62.080 62.080 58.832 3.248 RESID 556 (S): H 8.661 8.661 8.703 -0.042 RESID 557 (G): N 108.479 108.479 107.570 0.909 RESID 557 (G): C 171.501 171.501 173.484 -1.983 RESID 557 (G): CA 45.598 45.598 44.147 1.451 RESID 557 (G): H 7.715 7.715 7.914 -0.199 RESID 558 (A): N 121.977 121.977 123.403 -1.426 RESID 558 (A): HA 4.567 4.567 4.405 0.162 RESID 558 (A): C 176.241 176.241 176.477 -0.236 RESID 558 (A): CA 49.870 49.870 51.896 -2.026 RESID 558 (A): CB 19.889 19.889 20.201 -0.312 RESID 558 (A): H 8.037 8.037 7.250 0.787 RESID 559 (R): N 119.461 119.461 122.134 -2.673 RESID 559 (R): HA 4.445 4.445 4.923 -0.478 RESID 559 (R): C 176.962 176.962 176.347 0.615 RESID 559 (R): CA 56.574 56.574 54.532 2.042 RESID 559 (R): CB 30.524 30.524 33.060 -2.536 RESID 559 (R): H 8.056 8.056 8.141 -0.085 RESID 560 (G): N 114.916 114.916 114.421 0.495 RESID 560 (G): C 173.239 173.239 172.770 0.469 RESID 560 (G): CA 44.755 44.755 44.934 -0.179 RESID 560 (G): H 9.305 9.305 9.069 0.236 RESID 561 (T): N 116.156 116.156 117.630 -1.474 RESID 561 (T): HA 5.802 5.802 5.411 0.391 RESID 561 (T): C 174.797 174.797 174.296 0.501 RESID 561 (T): CA 61.473 61.473 62.876 -1.403 RESID 561 (T): CB 69.910 69.910 70.555 -0.645 RESID 561 (T): H 8.751 8.751 8.350 0.401 RESID 562 (V): N 128.765 128.765 127.328 1.437 RESID 562 (V): HA 4.983 4.983 4.966 0.017 RESID 562 (V): C 174.086 174.086 173.896 0.190 RESID 562 (V): CA 60.297 60.297 61.389 -1.092 RESID 562 (V): CB 36.488 36.488 35.740 0.748 RESID 562 (V): H 9.577 9.577 9.518 0.059 RESID 563 (I): N 126.678 126.678 125.330 1.348 RESID 563 (I): HA 5.269 5.269 5.230 0.039 RESID 563 (I): C 175.626 175.626 173.939 1.687 RESID 563 (I): CA 58.481 58.481 58.924 -0.443 RESID 563 (I): CB 39.476 39.476 41.936 -2.460 RESID 563 (I): H 8.845 8.845 9.274 -0.429 RESID 564 (V): N 127.918 127.918 127.124 0.794 RESID 564 (V): HA 4.415 4.415 4.609 -0.194 RESID 564 (V): CA 59.018 59.018 58.669 0.349 RESID 564 (V): CB 34.655 34.655 33.931 0.723 RESID 564 (V): H 9.327 9.327 8.976 0.351 RESID 565 (P): HA 5.206 5.206 5.349 -0.143 RESID 565 (P): C 175.686 175.686 176.627 -0.941 RESID 565 (P): CA 62.115 62.115 62.202 -0.087 RESID 565 (P): CB 33.384 33.384 32.595 0.789 RESID 566 (F): N 115.589 115.589 115.437 0.152 RESID 566 (F): HA 5.837 5.837 5.690 0.147 RESID 566 (F): C 173.985 173.985 173.451 0.534 RESID 566 (F): CA 56.602 56.602 55.811 0.791 RESID 566 (F): CB 44.080 44.080 43.232 0.848 RESID 566 (F): H 8.494 8.494 8.583 -0.089 RESID 567 (R): N 115.601 115.601 116.146 -0.545 RESID 567 (R): HA 5.486 5.486 5.379 0.107 RESID 567 (R): C 175.280 175.280 175.117 0.163 RESID 567 (R): CA 55.483 55.483 54.906 0.577 RESID 567 (R): CB 33.484 33.484 33.185 0.299 RESID 567 (R): H 8.608 8.608 8.646 -0.038 RESID 568 (T): N 111.816 111.816 117.540 -5.724 RESID 568 (T): HA 5.511 5.511 4.821 0.690 RESID 568 (T): C 175.407 175.407 174.442 0.965 RESID 568 (T): CA 60.831 60.831 63.069 -2.239 RESID 568 (T): CB 71.329 71.329 69.653 1.676 RESID 568 (T): H 8.488 8.488 8.892 -0.404 RESID 569 (V): N 122.594 122.594 127.609 -5.015 RESID 569 (V): HA 4.484 4.484 4.445 0.039 RESID 569 (V): C 176.060 176.060 174.323 1.737 RESID 569 (V): CA 61.574 61.574 61.015 0.559 RESID 569 (V): CB 36.252 36.252 34.557 1.695 RESID 569 (V): H 9.386 9.386 9.285 0.101 RESID 570 (E): N 125.308 125.308 127.111 -1.803 RESID 570 (E): HA 4.530 4.530 4.298 0.232 RESID 570 (E): C 176.554 176.554 175.570 0.984 RESID 570 (E): CA 58.796 58.796 55.454 3.342 RESID 570 (E): CB 30.491 30.491 29.636 0.855 RESID 570 (E): H 9.057 9.057 8.751 0.306 RESID 571 (G): N 112.019 112.019 110.178 1.841 RESID 571 (G): C 175.080 175.080 174.186 0.894 RESID 571 (G): CA 46.187 46.187 45.484 0.703 RESID 571 (G): H 7.712 7.712 8.438 -0.726 RESID 572 (T): N 119.895 119.895 117.472 2.423 RESID 572 (T): HA 4.365 4.365 4.588 -0.223 RESID 572 (T): C 176.824 176.824 172.772 4.052 RESID 572 (T): CA 63.722 63.722 61.191 2.531 RESID 572 (T): CB 69.515 69.515 68.990 0.525 RESID 572 (T): H 8.959 8.959 8.030 0.929 RESID 573 (A): N 125.682 125.682 129.955 -4.273 RESID 573 (A): HA 4.755 4.755 4.806 -0.051 RESID 573 (A): C 176.378 176.378 176.224 0.154 RESID 573 (A): CA 51.093 51.093 51.469 -0.376 RESID 573 (A): CB 19.157 19.157 21.620 -2.463 RESID 573 (A): H 9.537 9.537 8.484 1.053 RESID 574 (K): N 121.739 121.739 118.844 2.895 RESID 574 (K): HA 4.536 4.536 4.256 0.280 RESID 574 (K): C 176.900 176.900 177.648 -0.748 RESID 574 (K): CA 53.714 53.714 55.986 -2.272 RESID 574 (K): CB 34.079 34.079 33.154 0.925 RESID 574 (K): H 9.681 9.681 9.331 0.350 RESID 575 (G): N 112.121 112.121 107.625 4.496 RESID 575 (G): C 177.301 177.301 174.680 2.621 RESID 575 (G): CA 42.909 42.909 44.299 -1.390 RESID 575 (G): H 9.328 9.328 8.202 1.126 RESID 576 (G): N 111.344 111.344 107.564 3.780 RESID 576 (G): C 175.524 175.524 174.815 0.709 RESID 576 (G): CA 46.970 46.970 45.828 1.142 RESID 576 (G): H 9.250 9.250 8.106 1.144 RESID 577 (G): N 104.364 104.364 110.268 -5.904 RESID 577 (G): C 173.186 173.186 173.934 -0.748 RESID 577 (G): CA 44.785 44.785 45.266 -0.481 RESID 577 (G): H 7.980 7.980 7.949 0.031 RESID 578 (E): N 121.636 121.636 120.504 1.132 RESID 578 (E): HA 4.221 4.221 4.253 -0.032 RESID 578 (E): C 175.506 175.506 175.927 -0.421 RESID 578 (E): CA 58.572 58.572 57.849 0.723 RESID 578 (E): CB 28.251 28.251 30.504 -2.253 RESID 578 (E): H 7.230 7.230 7.593 -0.363 RESID 579 (D): N 111.867 111.867 113.426 -1.559 RESID 579 (D): HA 5.384 5.384 4.611 0.773 RESID 579 (D): C 176.690 176.690 175.601 1.089 RESID 579 (D): CA 55.157 55.157 54.804 0.353 RESID 579 (D): CB 42.846 42.846 41.696 1.150 RESID 579 (D): H 8.645 8.645 7.840 0.805 RESID 580 (F): N 116.532 116.532 114.346 2.186 RESID 580 (F): HA 4.996 4.996 5.187 -0.191 RESID 580 (F): C 173.037 173.037 173.527 -0.490 RESID 580 (F): CA 56.284 56.284 55.483 0.801 RESID 580 (F): CB 40.029 40.029 41.541 -1.512 RESID 580 (F): H 7.630 7.630 6.954 0.676 RESID 581 (E): N 119.916 119.916 121.230 -1.314 RESID 581 (E): HA 4.256 4.256 4.710 -0.454 RESID 581 (E): C 175.507 175.507 176.377 -0.870 RESID 581 (E): CA 55.237 55.237 55.470 -0.233 RESID 581 (E): CB 30.264 30.264 31.427 -1.163 RESID 581 (E): H 8.297 8.297 8.504 -0.207 RESID 582 (D): N 124.005 124.005 125.520 -1.515 RESID 582 (D): HA 4.473 4.473 4.672 -0.199 RESID 582 (D): C 175.392 175.392 175.023 0.369 RESID 582 (D): CA 55.604 55.604 54.869 0.735 RESID 582 (D): CB 41.622 41.622 41.498 0.124 RESID 582 (D): H 8.353 8.353 8.384 -0.031 RESID 583 (A): N 124.597 124.597 130.370 -5.773 RESID 583 (A): HA 4.913 4.913 4.444 0.469 RESID 583 (A): C 174.334 174.334 175.921 -1.587 RESID 583 (A): CA 51.847 51.847 51.173 0.674 RESID 583 (A): CB 22.199 22.199 20.043 2.156 RESID 583 (A): H 8.657 8.657 8.195 0.462 RESID 584 (Y): N 118.797 118.797 120.780 -1.983 RESID 584 (Y): HA 4.750 4.750 4.936 -0.186 RESID 584 (Y): C 174.440 174.440 174.318 0.122 RESID 584 (Y): CA 55.517 55.517 55.332 0.185 RESID 584 (Y): CB 40.191 40.191 40.719 -0.528 RESID 584 (Y): H 7.913 7.913 7.605 0.308 RESID 585 (G): N 107.684 107.684 107.755 -0.071 RESID 585 (G): C 171.312 171.312 171.221 0.091 RESID 585 (G): CA 45.414 45.414 44.800 0.614 RESID 585 (G): H 7.101 7.101 7.065 0.036 RESID 586 (E): N 119.311 119.311 119.326 -0.015 RESID 586 (E): HA 4.858 4.858 4.888 -0.030 RESID 586 (E): C 175.356 175.356 175.667 -0.311 RESID 586 (E): CA 55.158 55.158 54.993 0.165 RESID 586 (E): CB 33.022 33.022 33.186 -0.164 RESID 586 (E): H 8.472 8.472 8.385 0.087 RESID 587 (L): N 124.179 124.179 123.515 0.664 RESID 587 (L): HA 4.603 4.603 4.736 -0.133 RESID 587 (L): C 175.087 175.087 176.104 -1.017 RESID 587 (L): CA 53.343 53.343 53.495 -0.152 RESID 587 (L): CB 44.581 44.581 44.020 0.561 RESID 587 (L): H 8.963 8.963 8.590 0.373 RESID 588 (E): N 125.384 125.384 124.307 1.077 RESID 588 (E): HA 4.860 4.860 4.505 0.355 RESID 588 (E): C 174.493 174.493 174.872 -0.379 RESID 588 (E): CA 55.222 55.222 55.357 -0.135 RESID 588 (E): CB 31.439 31.439 29.977 1.462 RESID 588 (E): H 8.740 8.740 8.729 0.011 RESID 589 (F): N 127.941 127.941 122.808 5.133 RESID 589 (F): HA 4.750 4.750 4.889 -0.139 RESID 589 (F): C 175.073 175.073 174.689 0.384 RESID 589 (F): CA 56.483 56.483 56.786 -0.303 RESID 589 (F): CB 39.888 39.888 42.402 -2.514 RESID 589 (F): H 9.476 9.476 9.229 0.247 RESID 590 (K): N 121.653 121.653 126.511 -4.858 RESID 590 (K): C 176.871 176.871 176.889 -0.018 RESID 590 (K): CA 55.738 55.738 55.318 0.420 RESID 590 (K): CB 33.296 33.296 32.281 1.015 RESID 590 (K): H 9.276 9.276 8.776 0.500 RESID 591 (N): N 120.637 120.637 123.376 -2.739 RESID 591 (N): HA 4.721 4.721 4.273 0.448 RESID 591 (N): C 176.269 176.269 176.131 0.138 RESID 591 (N): CA 56.270 56.270 56.938 -0.668 RESID 591 (N): CB 40.229 40.229 37.898 2.332 RESID 591 (N): H 8.354 8.354 9.146 -0.792 RESID 592 (D): N 118.670 118.670 119.946 -1.276 RESID 592 (D): HA 4.482 4.482 4.683 -0.201 RESID 592 (D): C 175.204 175.204 178.695 -3.491 RESID 592 (D): CA 57.692 57.692 56.283 1.409 RESID 592 (D): CB 40.237 40.237 40.682 -0.445 RESID 592 (D): H 9.453 9.453 8.425 1.028 RESID 593 (E): N 120.467 120.467 118.812 1.655 RESID 593 (E): HA 4.679 4.679 4.186 0.493 RESID 593 (E): C 178.504 178.504 177.195 1.309 RESID 593 (E): CA 57.324 57.324 56.933 0.391 RESID 593 (E): CB 31.216 31.216 27.517 3.699 RESID 593 (E): H 8.265 8.265 7.852 0.413 RESID 594 (T): N 111.250 111.250 114.833 -3.583 RESID 594 (T): HA 4.895 4.895 4.596 0.299 RESID 594 (T): C 173.546 173.546 173.253 0.293 RESID 594 (T): CA 62.349 62.349 63.284 -0.935 RESID 594 (T): CB 70.566 70.566 68.876 1.690 RESID 594 (T): H 8.849 8.849 7.966 0.883 RESID 595 (V): N 119.885 119.885 119.084 0.801 RESID 595 (V): HA 5.473 5.473 5.017 0.456 RESID 595 (V): C 174.332 174.332 175.024 -0.692 RESID 595 (V): CA 61.526 61.526 59.691 1.835 RESID 595 (V): CB 35.050 35.050 31.613 3.437 RESID 595 (V): H 7.606 7.606 7.538 0.068 RESID 596 (K): N 125.638 125.638 126.973 -1.335 RESID 596 (K): HA 4.633 4.633 4.629 0.004 RESID 596 (K): C 174.742 174.742 174.662 0.080 RESID 596 (K): CA 53.347 53.347 53.570 -0.223 RESID 596 (K): CB 37.385 37.385 36.030 1.355 RESID 596 (K): H 8.481 8.481 8.498 -0.017 RESID 597 (T): N 110.601 110.601 112.491 -1.890 RESID 597 (T): HA 5.306 5.306 5.334 -0.028 RESID 597 (T): C 173.730 173.730 173.303 0.427 RESID 597 (T): CA 60.180 60.180 60.454 -0.274 RESID 597 (T): CB 71.976 71.976 72.015 -0.039 RESID 597 (T): H 7.941 7.941 8.074 -0.133 RESID 598 (I): N 122.366 122.366 122.436 -0.070 RESID 598 (I): HA 3.787 3.787 3.889 -0.102 RESID 598 (I): C 174.183 174.183 174.113 0.070 RESID 598 (I): CA 60.706 60.706 59.980 0.726 RESID 598 (I): CB 41.595 41.595 40.586 1.009 RESID 598 (I): H 8.779 8.779 8.363 0.416 RESID 599 (R): N 125.661 125.661 126.441 -0.780 RESID 599 (R): HA 5.421 5.421 5.365 0.056 RESID 599 (R): C 175.780 175.780 175.246 0.534 RESID 599 (R): CA 54.413 54.413 54.646 -0.233 RESID 599 (R): CB 32.629 32.629 32.642 -0.013 RESID 599 (R): H 8.086 8.086 8.355 -0.269 RESID 600 (V): N 121.446 121.446 124.396 -2.950 RESID 600 (V): HA 4.686 4.686 4.356 0.330 RESID 600 (V): C 174.641 174.641 174.412 0.229 RESID 600 (V): CA 60.556 60.556 60.080 0.476 RESID 600 (V): CB 36.179 36.179 34.883 1.296 RESID 600 (V): H 8.438 8.438 8.818 -0.380 RESID 601 (K): N 129.467 129.467 126.701 2.766 RESID 601 (K): HA 4.594 4.594 4.774 -0.180 RESID 601 (K): C 174.488 174.488 176.158 -1.670 RESID 601 (K): CA 56.530 56.530 55.836 0.694 RESID 601 (K): CB 33.186 33.186 33.196 -0.010 RESID 601 (K): H 9.522 9.522 8.871 0.651 RESID 602 (I): N 128.157 128.157 125.280 2.877 RESID 602 (I): HA 4.307 4.307 4.331 -0.024 RESID 602 (I): C 176.545 176.545 175.759 0.786 RESID 602 (I): CA 58.680 58.680 58.629 0.051 RESID 602 (I): CB 37.293 37.293 37.509 -0.216 RESID 602 (I): H 8.358 8.358 8.492 -0.134 RESID 603 (V): N 130.657 130.657 126.692 3.965 RESID 603 (V): HA 3.880 3.880 4.106 -0.226 RESID 603 (V): CA 63.148 63.148 61.126 2.022 RESID 603 (V): CB 32.598 32.598 33.374 -0.776 RESID 603 (V): H 7.872 7.872 8.487 -0.615 RESID 604 (D): N 128.412 128.412 125.993 2.419 RESID 604 (D): HA 4.847 4.847 4.572 0.275 RESID 604 (D): CA 52.989 52.989 54.935 -1.946 RESID 604 (D): CB 40.805 40.805 41.751 -0.946 RESID 604 (D): H 8.756 8.756 8.440 0.316 RESID 611 (Q): N 118.441 118.441 120.934 -2.493 RESID 611 (Q): HA 4.395 4.395 4.054 0.341 RESID 611 (Q): CA 57.887 57.887 57.086 0.801 RESID 611 (Q): CB 29.486 29.486 28.343 1.143 RESID 611 (Q): H 8.153 8.153 8.075 0.078 RESID 612 (E): N 123.091 123.091 123.602 -0.511 RESID 612 (E): HA 4.676 4.676 4.712 -0.036 RESID 612 (E): C 174.635 174.635 175.527 -0.892 RESID 612 (E): CA 54.730 54.730 54.795 -0.065 RESID 612 (E): CB 35.671 35.671 31.736 3.934 RESID 612 (E): H 7.741 7.741 8.452 -0.711 RESID 613 (N): N 116.331 116.331 120.202 -3.871 RESID 613 (N): HA 6.169 6.169 5.889 0.280 RESID 613 (N): C 174.069 174.069 173.520 0.549 RESID 613 (N): CA 50.206 50.206 53.039 -2.833 RESID 613 (N): CB 42.024 42.024 42.341 -0.317 RESID 613 (N): H 8.548 8.548 9.029 -0.481 RESID 614 (F): N 116.925 116.925 120.988 -4.063 RESID 614 (F): HA 4.479 4.479 4.873 -0.394 RESID 614 (F): C 170.555 170.555 172.267 -1.712 RESID 614 (F): CA 56.790 56.790 55.835 0.955 RESID 614 (F): CB 40.697 40.697 42.004 -1.307 RESID 614 (F): H 8.598 8.598 8.910 -0.312 RESID 615 (F): N 115.300 115.300 113.597 1.703 RESID 615 (F): HA 5.791 5.791 5.488 0.303 RESID 615 (F): C 175.558 175.558 174.092 1.466 RESID 615 (F): CA 55.320 55.320 55.352 -0.032 RESID 615 (F): CB 43.092 43.092 42.543 0.549 RESID 615 (F): H 9.388 9.388 8.749 0.639 RESID 616 (I): N 119.503 119.503 119.216 0.287 RESID 616 (I): HA 4.714 4.714 5.204 -0.490 RESID 616 (I): C 173.969 173.969 174.814 -0.845 RESID 616 (I): CA 61.377 61.377 60.338 1.039 RESID 616 (I): CB 39.034 39.034 41.523 -2.489 RESID 616 (I): H 9.149 9.149 8.248 0.901 RESID 617 (A): N 129.111 129.111 129.324 -0.213 RESID 617 (A): HA 5.202 5.202 5.364 -0.162 RESID 617 (A): C 177.331 177.331 176.483 0.848 RESID 617 (A): CA 51.188 51.188 49.689 1.499 RESID 617 (A): CB 21.703 21.703 22.200 -0.497 RESID 617 (A): H 9.404 9.404 8.501 0.903 RESID 618 (L): N 121.556 121.556 121.624 -0.068 RESID 618 (L): HA 5.166 5.166 4.763 0.403 RESID 618 (L): C 177.673 177.673 178.482 -0.809 RESID 618 (L): CA 54.179 54.179 54.047 0.132 RESID 618 (L): CB 42.634 42.634 40.961 1.673 RESID 618 (L): H 8.062 8.062 8.012 0.050 RESID 619 (G): N 110.294 110.294 111.012 -0.718 RESID 619 (G): C 171.055 171.055 173.472 -2.417 RESID 619 (G): CA 43.099 43.099 46.080 -2.981 RESID 619 (G): H 8.552 8.552 8.678 -0.126 RESID 620 (E): N 116.697 116.697 117.303 -0.606 RESID 620 (E): HA 4.305 4.305 4.599 -0.294 RESID 620 (E): CA 54.652 54.652 53.276 1.376 RESID 620 (E): CB 29.986 29.986 31.145 -1.159 RESID 620 (E): H 7.838 7.838 7.939 -0.101 RESID 621 (P): HA 4.591 4.591 4.477 0.114 RESID 621 (P): C 175.934 175.934 175.907 0.027 RESID 621 (P): CA 62.137 62.137 62.533 -0.396 RESID 621 (P): CB 33.017 33.017 32.322 0.695 RESID 622 (K): N 121.759 121.759 120.349 1.410 RESID 622 (K): HA 4.661 4.661 4.760 -0.099 RESID 622 (K): CA 54.880 54.880 55.154 -0.274 RESID 622 (K): CB 34.923 34.923 36.943 -2.020 RESID 622 (K): H 9.062 9.062 8.943 0.119 RESID 623 (W): N 128.407 128.407 126.091 2.316 RESID 623 (W): HA 5.113 5.113 4.767 0.346 RESID 623 (W): CA 54.687 54.687 56.124 -1.437 RESID 623 (W): CB 30.678 30.678 29.744 0.934 RESID 623 (W): H 9.291 9.291 8.926 0.365 RESID 624 (M): N 125.886 125.886 127.076 -1.190 RESID 624 (M): HA 4.694 4.694 4.600 0.094 RESID 624 (M): CA 54.868 54.868 54.268 0.600 RESID 624 (M): CB 31.452 31.452 32.459 -1.007 RESID 624 (M): H 8.753 8.753 8.188 0.565 RESID 625 (E): N 119.478 119.478 122.561 -3.083 RESID 625 (E): HA 4.220 4.220 4.309 -0.089 RESID 625 (E): CA 56.041 56.041 56.667 -0.626 RESID 625 (E): CB 30.733 30.733 30.499 0.234 RESID 625 (E): H 7.328 7.328 8.047 -0.720 RESID 626 (R): HA 3.962 3.962 4.093 -0.131 RESID 626 (R): C 176.645 176.645 175.949 0.696 RESID 626 (R): CA 56.462 56.462 56.201 0.261 RESID 626 (R): CB 30.638 30.638 29.146 1.492 RESID 627 (G): N 108.692 108.692 111.462 -2.770 RESID 627 (G): C 174.095 174.095 174.003 0.092 RESID 627 (G): CA 45.483 45.483 44.919 0.564 RESID 627 (G): H 8.374 8.374 8.297 0.077 RESID 628 (I): N 118.767 118.767 121.215 -2.448 RESID 628 (I): HA 4.235 4.235 4.245 -0.010 RESID 628 (I): C 176.136 176.136 175.104 1.032 RESID 628 (I): CA 60.878 60.878 62.391 -1.513 RESID 628 (I): CB 39.271 39.271 38.420 0.851 RESID 628 (I): H 7.798 7.798 8.573 -0.775 RESID 629 (S): N 119.432 119.432 124.241 -4.809 RESID 629 (S): HA 4.453 4.453 4.627 -0.174 RESID 629 (S): C 174.236 174.236 172.708 1.528 RESID 629 (S): CA 58.393 58.393 57.217 1.176 RESID 629 (S): CB 63.776 63.776 65.606 -1.830 RESID 629 (S): H 8.338 8.338 8.362 -0.024 RESID 630 (E): N 123.280 123.280 120.968 2.312 RESID 630 (E): HA 4.349 4.349 4.397 -0.048 RESID 630 (E): C 176.323 176.323 177.899 -1.576 RESID 630 (E): CA 56.538 56.538 56.191 0.347 RESID 630 (E): CB 30.468 30.468 30.198 0.270 RESID 630 (E): H 8.411 8.411 8.478 -0.067 RESID 631 (V): N 121.838 121.838 123.571 -1.733 RESID 631 (V): HA 4.203 4.203 3.864 0.339 RESID 631 (V): C 176.411 176.411 175.262 1.149 RESID 631 (V): CA 62.509 62.509 64.654 -2.145 RESID 631 (V): CB 32.679 32.679 31.834 0.845 RESID 631 (V): H 8.203 8.203 8.687 -0.484 RESID 632 (T): N 116.733 116.733 111.548 5.185 RESID 632 (T): C 174.523 174.523 173.581 0.942 RESID 632 (T): CA 61.638 61.638 62.440 -0.802 RESID 632 (T): CB 70.035 70.035 68.502 1.532 RESID 632 (T): H 8.286 8.286 7.663 0.623 RESID 633 (D): N 121.548 121.548 123.407 -1.859 RESID 633 (D): HA 4.610 4.610 4.590 0.020 RESID 633 (D): C 175.472 175.472 175.147 0.325 RESID 633 (D): CA 54.370 54.370 54.671 -0.301 RESID 633 (D): CB 40.856 40.856 40.976 -0.120 RESID 633 (D): H 8.355 8.355 8.308 0.047 RESID 634 (R): N 118.365 118.365 125.112 -6.747 RESID 634 (R): HA 4.420 4.420 4.503 -0.083 RESID 634 (R): C 175.259 175.259 175.291 -0.032 RESID 634 (R): CA 55.504 55.504 54.159 1.345 RESID 634 (R): CB 31.159 31.159 32.334 -1.175 RESID 634 (R): H 7.767 7.767 8.139 -0.372 RESID 635 (K): N 121.629 121.629 124.574 -2.945 RESID 635 (K): HA 4.328 4.328 4.296 0.032 RESID 635 (K): C 176.757 176.757 175.828 0.929 RESID 635 (K): CA 56.207 56.207 56.499 -0.292 RESID 635 (K): CB 32.705 32.705 31.886 0.819 RESID 635 (K): H 8.315 8.315 8.538 -0.223 RESID 636 (L): N 124.700 124.700 125.192 -0.492 RESID 636 (L): HA 4.526 4.526 4.663 -0.137 RESID 636 (L): C 178.439 178.439 176.460 1.979 RESID 636 (L): CA 55.062 55.062 53.451 1.611 RESID 636 (L): CB 42.534 42.534 44.712 -2.178 RESID 636 (L): H 8.367 8.367 8.262 0.105 RESID 637 (T): N 114.124 114.124 115.110 -0.986 RESID 637 (T): HA 4.453 4.453 4.442 0.011 RESID 637 (T): C 175.386 175.386 176.062 -0.676 RESID 637 (T): CA 61.340 61.340 60.506 0.834 RESID 637 (T): CB 70.821 70.821 70.097 0.724 RESID 637 (T): H 8.790 8.790 8.084 0.706 RESID 638 (V): N 120.499 120.499 121.475 -0.976 RESID 638 (V): HA 3.974 3.974 3.772 0.202 RESID 638 (V): C 178.076 178.076 177.776 0.300 RESID 638 (V): CA 65.198 65.198 66.094 -0.896 RESID 638 (V): CB 32.024 32.024 31.780 0.243 RESID 638 (V): H 8.434 8.434 8.556 -0.122 RESID 639 (E): N 120.927 120.927 118.958 1.969 RESID 639 (E): HA 4.177 4.177 4.051 0.126 RESID 639 (E): C 179.289 179.289 178.890 0.399 RESID 639 (E): CA 59.355 59.355 59.863 -0.508 RESID 639 (E): CB 29.356 29.356 28.991 0.365 RESID 639 (E): H 8.605 8.605 8.567 0.038 RESID 640 (E): N 121.569 121.569 118.427 3.142 RESID 640 (E): HA 4.087 4.087 4.181 -0.094 RESID 640 (E): C 179.220 179.220 179.244 -0.024 RESID 640 (E): CA 58.880 58.880 58.946 -0.066 RESID 640 (E): CB 30.705 30.705 28.899 1.806 RESID 640 (E): H 8.030 8.030 8.693 -0.663 RESID 641 (E): N 121.178 121.178 119.870 1.308 RESID 641 (E): HA 4.038 4.038 3.945 0.093 RESID 641 (E): C 179.216 179.216 178.167 1.049 RESID 641 (E): CA 59.503 59.503 60.342 -0.839 RESID 641 (E): CB 29.494 29.494 29.724 -0.230 RESID 641 (E): H 8.704 8.704 7.967 0.737 RESID 642 (E): N 120.728 120.728 117.897 2.831 RESID 642 (E): HA 4.193 4.193 4.278 -0.085 RESID 642 (E): C 178.111 178.111 178.735 -0.624 RESID 642 (E): CA 58.929 58.929 58.623 0.306 RESID 642 (E): CB 29.366 29.366 29.312 0.054 RESID 642 (E): H 8.115 8.115 7.754 0.361 RESID 643 (A): N 121.287 121.287 123.055 -1.768 RESID 643 (A): HA 4.078 4.078 4.075 0.003 RESID 643 (A): C 180.406 180.406 179.776 0.630 RESID 643 (A): CA 54.985 54.985 55.167 -0.182 RESID 643 (A): CB 18.126 18.126 18.322 -0.196 RESID 643 (A): H 7.934 7.934 8.407 -0.473 RESID 644 (K): N 119.267 119.267 118.543 0.724 RESID 644 (K): HA 4.077 4.077 4.097 -0.020 RESID 644 (K): C 177.962 177.962 178.298 -0.336 RESID 644 (K): CA 59.112 59.112 58.864 0.249 RESID 644 (K): CB 32.615 32.615 32.253 0.362 RESID 644 (K): H 7.976 7.976 8.102 -0.126 RESID 645 (R): N 119.852 119.852 119.943 -0.091 RESID 645 (R): HA 4.144 4.144 4.025 0.119 RESID 645 (R): C 179.120 179.120 178.787 0.333 RESID 645 (R): CA 59.061 59.061 59.548 -0.487 RESID 645 (R): CB 30.373 30.373 29.905 0.468 RESID 645 (R): H 7.858 7.858 7.603 0.255 RESID 646 (I): N 119.154 119.154 118.812 0.342 RESID 646 (I): HA 3.852 3.852 3.738 0.114 RESID 646 (I): C 178.465 178.465 177.602 0.863 RESID 646 (I): CA 63.897 63.897 65.031 -1.133 RESID 646 (I): CB 38.099 38.099 37.856 0.243 RESID 646 (I): H 8.062 8.062 8.528 -0.466 RESID 647 (A): N 123.362 123.362 122.261 1.101 RESID 647 (A): HA 4.250 4.250 3.966 0.284 RESID 647 (A): C 179.661 179.661 179.442 0.219 RESID 647 (A): CA 54.612 54.612 54.677 -0.065 RESID 647 (A): CB 18.442 18.442 18.571 -0.129 RESID 647 (A): H 7.982 7.982 7.636 0.346 RESID 648 (E): N 116.558 116.558 116.548 0.010 RESID 648 (E): HA 4.255 4.255 4.190 0.065 RESID 648 (E): C 178.120 178.120 178.742 -0.622 RESID 648 (E): CA 58.045 58.045 58.541 -0.496 RESID 648 (E): CB 29.968 29.968 29.247 0.721 RESID 648 (E): H 8.003 8.003 8.243 -0.240 RESID 649 (M): N 118.063 118.063 117.255 0.808 RESID 649 (M): HA 4.341 4.341 4.400 -0.059 RESID 649 (M): C 177.201 177.201 177.891 -0.690 RESID 649 (M): CA 57.171 57.171 57.594 -0.423 RESID 649 (M): CB 32.859 32.859 33.553 -0.694 RESID 649 (M): H 7.891 7.891 7.617 0.274 RESID 650 (G): N 108.539 108.539 106.127 2.412 RESID 650 (G): C 171.582 171.582 174.056 -2.474 RESID 650 (G): CA 45.352 45.352 45.501 -0.149 RESID 650 (G): H 8.101 8.101 8.296 -0.195 RESID 651 (K): N 118.050 118.050 120.692 -2.642 RESID 651 (K): HA 3.474 3.474 4.317 -0.843 RESID 651 (K): CA 54.441 54.441 55.504 -1.063 RESID 651 (K): CB 31.510 31.510 32.311 -0.801 RESID 651 (K): H 6.851 6.851 8.107 -1.256 RESID 652 (P): HA 5.201 5.201 4.383 0.818 RESID 652 (P): C 176.376 176.376 176.081 0.295 RESID 652 (P): CA 62.151 62.151 62.417 -0.266 RESID 652 (P): CB 32.731 32.731 32.403 0.328 RESID 653 (V): N 111.326 111.326 114.251 -2.925 RESID 653 (V): HA 4.733 4.733 4.460 0.273 RESID 653 (V): C 175.388 175.388 174.958 0.430 RESID 653 (V): CA 59.019 59.019 59.827 -0.808 RESID 653 (V): CB 37.544 37.544 34.396 3.148 RESID 653 (V): H 8.045 8.045 7.807 0.238 RESID 654 (L): N 120.185 120.185 120.411 -0.226 RESID 654 (L): HA 5.003 5.003 4.847 0.156 RESID 654 (L): C 178.278 178.278 177.768 0.510 RESID 654 (L): CA 54.433 54.433 54.575 -0.142 RESID 654 (L): CB 43.171 43.171 41.973 1.198 RESID 654 (L): H 8.688 8.688 8.318 0.370 RESID 655 (G): N 108.421 108.421 110.364 -1.943 RESID 655 (G): C 174.170 174.170 174.300 -0.130 RESID 655 (G): CA 44.245 44.245 44.497 -0.252 RESID 655 (G): H 8.834 8.834 8.297 0.537 RESID 656 (E): N 120.940 120.940 119.562 1.378 RESID 656 (E): HA 3.728 3.728 3.957 -0.229 RESID 656 (E): C 176.258 176.258 175.899 0.359 RESID 656 (E): CA 59.290 59.290 57.895 1.395 RESID 656 (E): CB 30.295 30.295 29.712 0.583 RESID 656 (E): H 8.744 8.744 8.431 0.313 RESID 657 (H): N 112.244 112.244 116.169 -3.925 RESID 657 (H): HA 5.674 5.674 4.929 0.745 RESID 657 (H): CA 51.066 51.066 52.741 -1.675 RESID 657 (H): CB 29.065 29.065 29.595 -0.530 RESID 657 (H): H 8.096 8.096 7.898 0.198 RESID 658 (P): HA 4.684 4.684 4.077 0.607 RESID 658 (P): C 174.343 174.343 174.806 -0.463 RESID 658 (P): CA 64.076 64.076 62.641 1.435 RESID 658 (P): CB 33.586 33.586 30.598 2.988 RESID 659 (K): N 120.271 120.271 117.010 3.261 RESID 659 (K): HA 5.418 5.418 5.107 0.311 RESID 659 (K): C 173.164 173.164 174.319 -1.155 RESID 659 (K): CA 55.458 55.458 55.479 -0.021 RESID 659 (K): CB 35.868 35.868 36.520 -0.652 RESID 659 (K): H 7.689 7.689 7.156 0.533 RESID 660 (L): N 131.198 131.198 124.659 6.539 RESID 660 (L): HA 4.434 4.434 4.929 -0.495 RESID 660 (L): C 174.531 174.531 174.236 0.295 RESID 660 (L): CA 53.283 53.283 53.855 -0.572 RESID 660 (L): CB 44.075 44.075 45.550 -1.475 RESID 660 (L): H 8.955 8.955 8.856 0.099 RESID 661 (E): N 129.180 129.180 126.781 2.399 RESID 661 (E): HA 4.135 4.135 4.788 -0.653 RESID 661 (E): C 173.054 173.054 175.121 -2.067 RESID 661 (E): CA 55.017 55.017 55.878 -0.861 RESID 661 (E): CB 30.913 30.913 31.407 -0.493 RESID 661 (E): H 8.716 8.716 8.591 0.125 RESID 662 (V): N 129.019 129.019 126.431 2.588 RESID 662 (V): HA 3.987 3.987 4.822 -0.835 RESID 662 (V): C 174.338 174.338 174.517 -0.179 RESID 662 (V): CA 60.341 60.341 60.703 -0.362 RESID 662 (V): CB 31.242 31.242 33.714 -2.472 RESID 662 (V): H 8.595 8.595 9.016 -0.421 RESID 663 (I): N 126.055 126.055 126.576 -0.521 RESID 663 (I): HA 4.329 4.329 4.664 -0.335 RESID 663 (I): C 175.230 175.230 175.288 -0.058 RESID 663 (I): CA 59.644 59.644 59.144 0.500 RESID 663 (I): CB 38.628 38.628 39.745 -1.117 RESID 663 (I): H 8.497 8.497 8.185 0.312 RESID 664 (I): N 127.054 127.054 128.154 -1.100 RESID 664 (I): HA 4.337 4.337 4.663 -0.326 RESID 664 (I): CA 61.068 61.068 61.257 -0.189 RESID 664 (I): CB 38.990 38.990 38.196 0.794 RESID 664 (I): H 9.081 9.081 8.808 0.273 RESID 670 (F): HA 4.542 4.542 4.757 -0.215 RESID 670 (F): C 175.319 175.319 174.706 0.613 RESID 670 (F): CA 57.841 57.841 57.470 0.371 RESID 670 (F): CB 39.670 39.670 40.486 -0.816 RESID 671 (K): N 123.906 123.906 128.424 -4.518 RESID 671 (K): HA 4.322 4.322 4.363 -0.041 RESID 671 (K): C 175.912 175.912 175.950 -0.038 RESID 671 (K): CA 55.951 55.951 56.063 -0.112 RESID 671 (K): CB 33.449 33.449 32.181 1.268 RESID 671 (K): H 8.068 8.068 8.323 -0.255 RESID 672 (S): N 117.458 117.458 120.015 -2.557 RESID 672 (S): HA 4.454 4.454 4.674 -0.220 RESID 672 (S): C 174.757 174.757 174.444 0.313 RESID 672 (S): CA 58.328 58.328 57.874 0.454 RESID 672 (S): CB 63.949 63.949 64.379 -0.430 RESID 672 (S): H 8.306 8.306 8.495 -0.189 RESID 673 (T): N 115.639 115.639 115.220 0.419 RESID 673 (T): HA 4.950 4.950 4.757 0.193 RESID 673 (T): C 174.420 174.420 172.704 1.716 RESID 673 (T): CA 61.652 61.652 61.485 0.167 RESID 673 (T): CB 69.937 69.937 70.604 -0.667 RESID 673 (T): H 8.113 8.113 8.719 -0.606 RESID 674 (V): N 120.957 120.957 119.635 1.322 RESID 674 (V): HA 4.225 4.225 4.705 -0.480 RESID 674 (V): C 174.979 174.979 175.101 -0.122 RESID 674 (V): CA 62.169 62.169 61.167 1.002 RESID 674 (V): CB 32.937 32.937 34.623 -1.686 RESID 674 (V): H 8.087 8.087 8.430 -0.343 N HA C CA CB H RESID 530 (G): 0.084 ----- -2.314 1.147 ----- -0.982 RESID 531 (I): 1.390 0.283 2.530 -1.879 -0.846 0.016 RESID 532 (F): 0.284 -0.232 0.427 1.313 -1.405 0.454 RESID 533 (T): 1.950 -0.291 -1.215 0.027 -0.039 0.064 RESID 534 (F): 3.900 -0.101 1.858 5.570 -0.778 -0.142 RESID 535 (E): -0.200 0.053 ----- -0.255 0.897 1.757 RESID 536 (C): -0.462 -0.601 ----- -2.182 10.760 -0.177 RESID 537 (D): -4.817 -0.210 ----- 1.200 0.229 -0.709 RESID 538 (T): 0.647 0.537 ----- -0.651 1.561 -0.367 RESID 539 (I): 0.490 -0.074 ----- -0.032 0.231 -0.300 RESID 540 (H): 1.432 -0.102 ----- -0.218 -2.392 -0.064 RESID 541 (V): -1.732 -0.063 -0.685 -0.691 1.185 0.056 RESID 542 (S): 1.654 -0.728 0.165 0.461 -1.987 -0.070 RESID 543 (E): 0.884 -0.246 -2.790 -1.562 0.921 -0.444 RESID 544 (S): -5.744 0.090 -0.372 -3.003 0.993 -0.416 RESID 545 (I): 1.438 0.261 -2.626 0.455 1.089 0.100 RESID 546 (G): 4.259 ----- -0.555 -0.339 ----- 0.233 RESID 547 (V): 3.780 -0.367 -0.280 -0.060 -1.117 0.128 RESID 548 (M): 0.638 -0.252 -1.354 -0.165 0.072 0.181 RESID 549 (E): 1.828 -0.241 0.106 0.742 -0.926 0.208 RESID 550 (V): 0.903 0.151 0.018 0.362 0.564 0.563 RESID 551 (K): -4.791 0.020 -0.030 0.762 1.613 0.147 RESID 552 (V): -2.241 -0.770 -0.928 1.125 0.607 -0.004 RESID 553 (L): -0.851 -0.839 -0.988 1.227 -2.230 -0.602 RESID 554 (R): 2.270 -1.182 0.611 0.152 0.353 -0.015 RESID 555 (T): 1.177 0.356 -1.951 -1.321 1.122 0.623 RESID 556 (S): -9.934 -0.558 -0.223 3.248 ----- -0.042 RESID 557 (G): 0.909 ----- -1.983 1.451 ----- -0.199 RESID 558 (A): -1.426 0.162 -0.236 -2.026 -0.312 0.787 RESID 559 (R): -2.673 -0.478 0.615 2.042 -2.536 -0.085 RESID 560 (G): 0.495 ----- 0.469 -0.179 ----- 0.236 RESID 561 (T): -1.474 0.391 0.501 -1.403 -0.645 0.401 RESID 562 (V): 1.437 0.017 0.190 -1.092 0.748 0.059 RESID 563 (I): 1.348 0.039 1.687 -0.443 -2.460 -0.429 RESID 564 (V): 0.794 -0.194 ----- 0.349 0.723 0.351 RESID 565 (P): ----- -0.143 -0.941 -0.087 0.789 ----- RESID 566 (F): 0.152 0.147 0.534 0.791 0.848 -0.089 RESID 567 (R): -0.545 0.107 0.163 0.577 0.299 -0.038 RESID 568 (T): -5.724 0.690 0.965 -2.239 1.676 -0.404 RESID 569 (V): -5.015 0.039 1.737 0.559 1.695 0.101 RESID 570 (E): -1.803 0.232 0.984 3.342 0.855 0.306 RESID 571 (G): 1.841 ----- 0.894 0.703 ----- -0.726 RESID 572 (T): 2.423 -0.223 4.052 2.531 0.525 0.929 RESID 573 (A): -4.273 -0.051 0.154 -0.376 -2.463 1.053 RESID 574 (K): 2.895 0.280 -0.748 -2.272 0.925 0.350 RESID 575 (G): 4.496 ----- 2.621 -1.390 ----- 1.126 RESID 576 (G): 3.780 ----- 0.709 1.142 ----- 1.144 RESID 577 (G): -5.904 ----- -0.748 -0.481 ----- 0.031 RESID 578 (E): 1.132 -0.032 -0.421 0.723 -2.253 -0.363 RESID 579 (D): -1.559 0.773 1.089 0.353 1.150 0.805 RESID 580 (F): 2.186 -0.191 -0.490 0.801 -1.512 0.676 RESID 581 (E): -1.314 -0.454 -0.870 -0.233 -1.163 -0.207 RESID 582 (D): -1.515 -0.199 0.369 0.735 0.124 -0.031 RESID 583 (A): -5.773 0.469 -1.587 0.674 2.156 0.462 RESID 584 (Y): -1.983 -0.186 0.122 0.185 -0.528 0.308 RESID 585 (G): -0.071 ----- 0.091 0.614 ----- 0.036 RESID 586 (E): -0.015 -0.030 -0.311 0.165 -0.164 0.087 RESID 587 (L): 0.664 -0.133 -1.017 -0.152 0.561 0.373 RESID 588 (E): 1.077 0.355 -0.379 -0.135 1.462 0.011 RESID 589 (F): 5.133 -0.139 0.384 -0.303 -2.514 0.247 RESID 590 (K): -4.858 ----- -0.018 0.420 1.015 0.500 RESID 591 (N): -2.739 0.448 0.138 -0.668 2.332 -0.792 RESID 592 (D): -1.276 -0.201 -3.491 1.409 -0.445 1.028 RESID 593 (E): 1.655 0.493 1.309 0.391 3.699 0.413 RESID 594 (T): -3.583 0.299 0.293 -0.935 1.690 0.883 RESID 595 (V): 0.801 0.456 -0.692 1.835 3.437 0.068 RESID 596 (K): -1.335 0.004 0.080 -0.223 1.355 -0.017 RESID 597 (T): -1.890 -0.028 0.427 -0.274 -0.039 -0.133 RESID 598 (I): -0.070 -0.102 0.070 0.726 1.009 0.416 RESID 599 (R): -0.780 0.056 0.534 -0.233 -0.013 -0.269 RESID 600 (V): -2.950 0.330 0.229 0.476 1.296 -0.380 RESID 601 (K): 2.766 -0.180 -1.670 0.694 -0.010 0.651 RESID 602 (I): 2.877 -0.024 0.786 0.051 -0.216 -0.134 RESID 603 (V): 3.965 -0.226 ----- 2.022 -0.776 -0.615 RESID 604 (D): 2.419 0.275 ----- -1.946 -0.946 0.316 RESID 611 (Q): -2.493 0.341 ----- 0.801 1.143 0.078 RESID 612 (E): -0.511 -0.036 -0.892 -0.065 3.934 -0.711 RESID 613 (N): -3.871 0.280 0.549 -2.833 -0.317 -0.481 RESID 614 (F): -4.063 -0.394 -1.712 0.955 -1.307 -0.312 RESID 615 (F): 1.703 0.303 1.466 -0.032 0.549 0.639 RESID 616 (I): 0.287 -0.490 -0.845 1.039 -2.489 0.901 RESID 617 (A): -0.213 -0.162 0.848 1.499 -0.497 0.903 RESID 618 (L): -0.068 0.403 -0.809 0.132 1.673 0.050 RESID 619 (G): -0.718 ----- -2.417 -2.981 ----- -0.126 RESID 620 (E): -0.606 -0.294 ----- 1.376 -1.159 -0.101 RESID 621 (P): ----- 0.114 0.027 -0.396 0.695 ----- RESID 622 (K): 1.410 -0.099 ----- -0.274 -2.020 0.119 RESID 623 (W): 2.316 0.346 ----- -1.437 0.934 0.365 RESID 624 (M): -1.190 0.094 ----- 0.600 -1.007 0.565 RESID 625 (E): -3.083 -0.089 ----- -0.626 0.234 -0.720 RESID 626 (R): ----- -0.131 0.696 0.261 1.492 ----- RESID 627 (G): -2.770 ----- 0.092 0.564 ----- 0.077 RESID 628 (I): -2.448 -0.010 1.032 -1.513 0.851 -0.775 RESID 629 (S): -4.809 -0.174 1.528 1.176 -1.830 -0.024 RESID 630 (E): 2.312 -0.048 -1.576 0.347 0.270 -0.067 RESID 631 (V): -1.733 0.339 1.149 -2.145 0.845 -0.484 RESID 632 (T): 5.185 ----- 0.942 -0.802 1.532 0.623 RESID 633 (D): -1.859 0.020 0.325 -0.301 -0.120 0.047 RESID 634 (R): -6.747 -0.083 -0.032 1.345 -1.175 -0.372 RESID 635 (K): -2.945 0.032 0.929 -0.292 0.819 -0.223 RESID 636 (L): -0.492 -0.137 1.979 1.611 -2.178 0.105 RESID 637 (T): -0.986 0.011 -0.676 0.834 0.724 0.706 RESID 638 (V): -0.976 0.202 0.300 -0.896 0.243 -0.122 RESID 639 (E): 1.969 0.126 0.399 -0.508 0.365 0.038 RESID 640 (E): 3.142 -0.094 -0.024 -0.066 1.806 -0.663 RESID 641 (E): 1.308 0.093 1.049 -0.839 -0.230 0.737 RESID 642 (E): 2.831 -0.085 -0.624 0.306 0.054 0.361 RESID 643 (A): -1.768 0.003 0.630 -0.182 -0.196 -0.473 RESID 644 (K): 0.724 -0.020 -0.336 0.249 0.362 -0.126 RESID 645 (R): -0.091 0.119 0.333 -0.487 0.468 0.255 RESID 646 (I): 0.342 0.114 0.863 -1.133 0.243 -0.466 RESID 647 (A): 1.101 0.284 0.219 -0.065 -0.129 0.346 RESID 648 (E): 0.010 0.065 -0.622 -0.496 0.721 -0.240 RESID 649 (M): 0.808 -0.059 -0.690 -0.423 -0.694 0.274 RESID 650 (G): 2.412 ----- -2.474 -0.149 ----- -0.195 RESID 651 (K): -2.642 -0.843 ----- -1.063 -0.801 -1.256 RESID 652 (P): ----- 0.818 0.295 -0.266 0.328 ----- RESID 653 (V): -2.925 0.273 0.430 -0.808 3.148 0.238 RESID 654 (L): -0.226 0.156 0.510 -0.142 1.198 0.370 RESID 655 (G): -1.943 ----- -0.130 -0.252 ----- 0.537 RESID 656 (E): 1.378 -0.229 0.359 1.395 0.583 0.313 RESID 657 (H): -3.925 0.745 ----- -1.675 -0.530 0.198 RESID 658 (P): ----- 0.607 -0.463 1.435 2.988 ----- RESID 659 (K): 3.261 0.311 -1.155 -0.021 -0.652 0.533 RESID 660 (L): 6.539 -0.495 0.295 -0.572 -1.475 0.099 RESID 661 (E): 2.399 -0.653 -2.067 -0.861 -0.493 0.125 RESID 662 (V): 2.588 -0.835 -0.179 -0.362 -2.472 -0.421 RESID 663 (I): -0.521 -0.335 -0.058 0.500 -1.117 0.312 RESID 664 (I): -1.100 -0.326 ----- -0.189 0.794 0.273 RESID 670 (F): ----- -0.215 0.613 0.371 -0.816 ----- RESID 671 (K): -4.518 -0.041 -0.038 -0.112 1.268 -0.255 RESID 672 (S): -2.557 -0.220 0.313 0.454 -0.430 -0.189 RESID 673 (T): 0.419 0.193 1.716 0.167 -0.667 -0.606 RESID 674 (V): 1.322 -0.480 -0.122 1.002 -1.686 -0.343 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 129 Average Difference: 0.253 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 146 Average Difference: 0.030 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 116 Average Difference: 0.018 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 135 Average Difference: -0.077 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.680 ppm Count: 121 Average Difference: -0.197 +/- 1.675 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 129 Average Difference: -0.081 +/- 0.484 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 123.401 1.705 RESID 529 (A): HA 4.490 4.490 4.471 0.019 RESID 529 (A): CA 53.394 53.394 51.893 1.501 RESID 529 (A): CB 19.131 19.131 19.381 -0.251 RESID 529 (A): H 8.245 8.245 7.858 0.387 RESID 530 (G): N 107.513 107.513 107.741 -0.228 RESID 530 (G): C 171.617 171.617 173.253 -1.636 RESID 530 (G): CA 44.529 44.529 44.024 0.505 RESID 530 (G): H 7.365 7.365 7.660 -0.295 RESID 531 (I): N 121.275 121.275 121.719 -0.444 RESID 531 (I): HA 4.672 4.672 4.416 0.256 RESID 531 (I): C 177.630 177.630 175.377 2.253 RESID 531 (I): CA 60.320 60.320 61.517 -1.197 RESID 531 (I): CB 37.838 37.838 38.656 -0.818 RESID 531 (I): H 8.100 8.100 7.824 0.276 RESID 532 (F): N 126.918 126.918 126.319 0.599 RESID 532 (F): HA 5.333 5.333 5.475 -0.142 RESID 532 (F): C 175.636 175.636 175.468 0.168 RESID 532 (F): CA 57.659 57.659 56.568 1.091 RESID 532 (F): CB 41.159 41.159 41.853 -0.694 RESID 532 (F): H 8.857 8.857 8.232 0.625 RESID 533 (T): N 117.502 117.502 115.547 1.955 RESID 533 (T): HA 4.521 4.521 4.848 -0.327 RESID 533 (T): C 171.776 171.776 172.936 -1.160 RESID 533 (T): CA 60.237 60.237 60.620 -0.383 RESID 533 (T): CB 70.660 70.660 71.244 -0.584 RESID 533 (T): H 8.896 8.896 8.875 0.021 RESID 534 (F): N 123.348 123.348 119.448 3.900 RESID 534 (F): HA 5.256 5.256 5.369 -0.113 RESID 534 (F): C 178.264 178.264 177.039 1.225 RESID 534 (F): CA 60.092 60.092 54.261 5.830 RESID 534 (F): CB 40.134 40.134 40.889 -0.755 RESID 534 (F): H 8.700 8.700 8.770 -0.070 RESID 535 (E): N 119.865 119.865 120.468 -0.603 RESID 535 (E): HA 4.183 4.183 4.075 0.108 RESID 535 (E): CA 59.084 59.084 59.667 -0.583 RESID 535 (E): CB 31.337 31.337 30.238 1.099 RESID 535 (E): H 10.409 10.409 8.827 1.582 RESID 536 (C): N 112.803 112.803 113.841 -1.038 RESID 536 (C): HA 4.034 4.034 4.485 -0.451 RESID 536 (C): CA 54.827 54.827 57.791 -2.965 RESID 536 (C): CB 42.197 42.197 30.833 11.364 RESID 536 (C): H 7.573 7.573 7.757 -0.184 RESID 537 (D): N 111.845 111.845 118.951 -7.106 RESID 537 (D): HA 4.854 4.854 5.057 -0.203 RESID 537 (D): CA 55.291 55.291 54.243 1.048 RESID 537 (D): CB 42.321 42.321 42.425 -0.104 RESID 537 (D): H 7.842 7.842 8.382 -0.540 RESID 538 (T): N 116.258 116.258 114.679 1.579 RESID 538 (T): HA 5.499 5.499 5.014 0.485 RESID 538 (T): CA 61.435 61.435 61.473 -0.038 RESID 538 (T): CB 72.869 72.869 71.562 1.307 RESID 538 (T): H 7.267 7.267 7.648 -0.381 RESID 539 (I): N 124.508 124.508 123.886 0.622 RESID 539 (I): HA 4.598 4.598 4.501 0.097 RESID 539 (I): CA 59.533 59.533 59.162 0.371 RESID 539 (I): CB 42.799 42.799 41.820 0.979 RESID 539 (I): H 8.999 8.999 9.138 -0.139 RESID 540 (H): N 124.190 124.190 124.022 0.168 RESID 540 (H): HA 5.411 5.411 5.520 -0.109 RESID 540 (H): CA 54.368 54.368 54.546 -0.178 RESID 540 (H): CB 30.304 30.304 32.566 -2.262 RESID 540 (H): H 8.448 8.448 8.582 -0.134 RESID 541 (V): N 117.397 117.397 120.683 -3.286 RESID 541 (V): HA 4.675 4.675 4.719 -0.044 RESID 541 (V): C 173.626 173.626 174.111 -0.485 RESID 541 (V): CA 58.740 58.740 59.230 -0.490 RESID 541 (V): CB 36.067 36.067 35.138 0.929 RESID 541 (V): H 9.251 9.251 8.994 0.257 RESID 542 (S): N 116.666 116.666 114.980 1.686 RESID 542 (S): HA 4.462 4.462 4.893 -0.431 RESID 542 (S): C 176.302 176.302 175.442 0.860 RESID 542 (S): CA 57.219 57.219 56.309 0.911 RESID 542 (S): CB 63.946 63.946 65.414 -1.468 RESID 542 (S): H 8.264 8.264 8.323 -0.059 RESID 543 (E): N 125.811 125.811 125.746 0.065 RESID 543 (E): HA 3.840 3.840 4.051 -0.211 RESID 543 (E): C 175.878 175.878 178.467 -2.589 RESID 543 (E): CA 58.136 58.136 59.382 -1.246 RESID 543 (E): CB 30.006 30.006 28.784 1.222 RESID 543 (E): H 8.699 8.699 9.109 -0.410 RESID 544 (S): N 108.983 108.983 114.282 -5.299 RESID 544 (S): HA 4.362 4.362 4.300 0.062 RESID 544 (S): C 175.049 175.049 175.614 -0.565 RESID 544 (S): CA 57.579 57.579 59.782 -2.203 RESID 544 (S): CB 63.680 63.680 62.691 0.989 RESID 544 (S): H 7.884 7.884 7.798 0.086 RESID 545 (I): N 121.625 121.625 120.048 1.577 RESID 545 (I): HA 3.970 3.970 3.901 0.069 RESID 545 (I): C 174.330 174.330 177.035 -2.705 RESID 545 (I): CA 63.143 63.143 62.934 0.209 RESID 545 (I): CB 39.126 39.126 38.061 1.065 RESID 545 (I): H 7.560 7.560 7.551 0.009 RESID 546 (G): N 112.886 112.886 108.690 4.196 RESID 546 (G): C 172.439 172.439 173.102 -0.663 RESID 546 (G): CA 46.135 46.135 46.479 -0.344 RESID 546 (G): H 8.632 8.632 8.397 0.235 RESID 547 (V): N 125.744 125.744 121.817 3.927 RESID 547 (V): HA 4.495 4.495 4.755 -0.260 RESID 547 (V): C 175.111 175.111 175.301 -0.190 RESID 547 (V): CA 61.410 61.410 61.554 -0.144 RESID 547 (V): CB 33.597 33.597 34.926 -1.329 RESID 547 (V): H 7.926 7.926 7.806 0.120 RESID 548 (M): N 127.617 127.617 126.853 0.764 RESID 548 (M): HA 4.572 4.572 4.826 -0.254 RESID 548 (M): C 173.606 173.606 174.965 -1.359 RESID 548 (M): CA 54.344 54.344 54.516 -0.172 RESID 548 (M): CB 35.116 35.116 35.002 0.114 RESID 548 (M): H 9.067 9.067 9.035 0.032 RESID 549 (E): N 123.813 123.813 121.396 2.417 RESID 549 (E): HA 5.275 5.275 5.516 -0.241 RESID 549 (E): C 175.567 175.567 175.629 -0.062 RESID 549 (E): CA 55.009 55.009 54.279 0.730 RESID 549 (E): CB 32.791 32.791 33.623 -0.832 RESID 549 (E): H 8.456 8.456 8.198 0.258 RESID 550 (V): N 120.851 120.851 119.538 1.313 RESID 550 (V): HA 4.574 4.574 4.387 0.187 RESID 550 (V): C 174.302 174.302 174.192 0.110 RESID 550 (V): CA 59.507 59.507 59.795 -0.288 RESID 550 (V): CB 35.123 35.123 34.044 1.079 RESID 550 (V): H 8.906 8.906 8.373 0.533 RESID 551 (K): N 121.748 121.748 126.441 -4.693 RESID 551 (K): HA 4.705 4.705 4.744 -0.039 RESID 551 (K): C 175.710 175.710 175.858 -0.148 RESID 551 (K): CA 56.476 56.476 55.394 1.082 RESID 551 (K): CB 34.874 34.874 33.506 1.368 RESID 551 (K): H 8.570 8.570 8.018 0.552 RESID 552 (V): N 121.485 121.485 124.192 -2.707 RESID 552 (V): HA 4.013 4.013 4.459 -0.446 RESID 552 (V): C 174.213 174.213 175.209 -0.996 RESID 552 (V): CA 62.624 62.624 62.148 0.476 RESID 552 (V): CB 33.168 33.168 32.665 0.503 RESID 552 (V): H 8.920 8.920 8.857 0.063 RESID 553 (L): N 125.296 125.296 126.735 -1.439 RESID 553 (L): HA 4.882 4.882 5.141 -0.259 RESID 553 (L): C 174.656 174.656 175.792 -1.136 RESID 553 (L): CA 53.946 53.946 53.087 0.859 RESID 553 (L): CB 43.713 43.713 45.519 -1.806 RESID 553 (L): H 8.844 8.844 9.425 -0.581 RESID 554 (R): N 122.811 122.811 120.125 2.686 RESID 554 (R): HA 3.797 3.797 5.229 -1.432 RESID 554 (R): C 175.732 175.732 175.190 0.542 RESID 554 (R): CA 53.663 53.663 53.907 -0.244 RESID 554 (R): CB 33.848 33.848 33.659 0.189 RESID 554 (R): H 8.135 8.135 8.534 -0.399 RESID 555 (T): N 118.980 118.980 116.580 2.400 RESID 555 (T): HA 4.679 4.679 4.383 0.296 RESID 555 (T): C 174.418 174.418 176.466 -2.048 RESID 555 (T): CA 60.086 60.086 61.646 -1.560 RESID 555 (T): CB 71.330 71.330 70.165 1.165 RESID 555 (T): H 8.911 8.911 8.159 0.752 RESID 556 (S): N 112.158 112.158 118.685 -6.527 RESID 556 (S): HA 3.751 3.751 4.205 -0.454 RESID 556 (S): C 174.080 174.080 174.628 -0.548 RESID 556 (S): CA 62.080 62.080 59.181 2.899 RESID 556 (S): H 8.661 8.661 8.674 -0.013 RESID 557 (G): N 108.479 108.479 108.371 0.108 RESID 557 (G): C 171.501 171.501 172.801 -1.300 RESID 557 (G): CA 45.598 45.598 44.068 1.530 RESID 557 (G): H 7.715 7.715 7.853 -0.138 RESID 558 (A): N 121.977 121.977 122.787 -0.810 RESID 558 (A): HA 4.567 4.567 4.340 0.227 RESID 558 (A): C 176.241 176.241 176.923 -0.682 RESID 558 (A): CA 49.870 49.870 52.763 -2.893 RESID 558 (A): CB 19.889 19.889 18.884 1.004 RESID 558 (A): H 8.037 8.037 7.546 0.491 RESID 559 (R): N 119.461 119.461 124.985 -5.524 RESID 559 (R): HA 4.445 4.445 4.637 -0.192 RESID 559 (R): C 176.962 176.962 176.198 0.764 RESID 559 (R): CA 56.574 56.574 54.894 1.680 RESID 559 (R): CB 30.524 30.524 32.398 -1.874 RESID 559 (R): H 8.056 8.056 8.247 -0.191 RESID 560 (G): N 114.916 114.916 114.359 0.557 RESID 560 (G): C 173.239 173.239 172.808 0.431 RESID 560 (G): CA 44.755 44.755 45.424 -0.669 RESID 560 (G): H 9.305 9.305 8.789 0.516 RESID 561 (T): N 116.156 116.156 116.604 -0.448 RESID 561 (T): HA 5.802 5.802 5.379 0.423 RESID 561 (T): C 174.797 174.797 173.582 1.215 RESID 561 (T): CA 61.473 61.473 60.972 0.501 RESID 561 (T): CB 69.910 69.910 71.770 -1.860 RESID 561 (T): H 8.751 8.751 7.928 0.824 RESID 562 (V): N 128.765 128.765 125.457 3.308 RESID 562 (V): HA 4.983 4.983 5.211 -0.228 RESID 562 (V): C 174.086 174.086 172.993 1.093 RESID 562 (V): CA 60.297 60.297 60.023 0.274 RESID 562 (V): CB 36.488 36.488 36.511 -0.023 RESID 562 (V): H 9.577 9.577 9.506 0.071 RESID 563 (I): N 126.678 126.678 125.135 1.543 RESID 563 (I): HA 5.269 5.269 5.130 0.139 RESID 563 (I): C 175.626 175.626 173.979 1.647 RESID 563 (I): CA 58.481 58.481 58.601 -0.120 RESID 563 (I): CB 39.476 39.476 41.884 -2.408 RESID 563 (I): H 8.845 8.845 9.158 -0.313 RESID 564 (V): N 127.918 127.918 126.639 1.279 RESID 564 (V): HA 4.415 4.415 4.685 -0.270 RESID 564 (V): CA 59.018 59.018 58.849 0.169 RESID 564 (V): CB 34.655 34.655 34.527 0.128 RESID 564 (V): H 9.327 9.327 8.906 0.421 RESID 565 (P): HA 5.206 5.206 5.406 -0.200 RESID 565 (P): C 175.686 175.686 176.626 -0.940 RESID 565 (P): CA 62.115 62.115 62.097 0.018 RESID 565 (P): CB 33.384 33.384 32.445 0.939 RESID 566 (F): N 115.589 115.589 115.687 -0.098 RESID 566 (F): HA 5.837 5.837 5.721 0.116 RESID 566 (F): C 173.985 173.985 173.512 0.473 RESID 566 (F): CA 56.602 56.602 55.755 0.847 RESID 566 (F): CB 44.080 44.080 43.259 0.821 RESID 566 (F): H 8.494 8.494 8.617 -0.123 RESID 567 (R): N 115.601 115.601 116.000 -0.399 RESID 567 (R): HA 5.486 5.486 5.316 0.170 RESID 567 (R): C 175.280 175.280 175.156 0.124 RESID 567 (R): CA 55.483 55.483 54.911 0.572 RESID 567 (R): CB 33.484 33.484 33.047 0.437 RESID 567 (R): H 8.608 8.608 8.734 -0.126 RESID 568 (T): N 111.816 111.816 117.354 -5.538 RESID 568 (T): HA 5.511 5.511 4.938 0.573 RESID 568 (T): C 175.407 175.407 174.507 0.900 RESID 568 (T): CA 60.831 60.831 62.925 -2.094 RESID 568 (T): CB 71.329 71.329 69.923 1.406 RESID 568 (T): H 8.488 8.488 8.635 -0.147 RESID 569 (V): N 122.594 122.594 126.954 -4.360 RESID 569 (V): HA 4.484 4.484 4.396 0.088 RESID 569 (V): C 176.060 176.060 174.279 1.781 RESID 569 (V): CA 61.574 61.574 61.007 0.567 RESID 569 (V): CB 36.252 36.252 34.467 1.785 RESID 569 (V): H 9.386 9.386 9.300 0.086 RESID 570 (E): N 125.308 125.308 127.041 -1.733 RESID 570 (E): HA 4.530 4.530 4.408 0.122 RESID 570 (E): C 176.554 176.554 175.573 0.981 RESID 570 (E): CA 58.796 58.796 55.559 3.237 RESID 570 (E): CB 30.491 30.491 29.442 1.049 RESID 570 (E): H 9.057 9.057 8.711 0.346 RESID 571 (G): N 112.019 112.019 111.179 0.840 RESID 571 (G): C 175.080 175.080 174.215 0.865 RESID 571 (G): CA 46.187 46.187 45.477 0.710 RESID 571 (G): H 7.712 7.712 8.419 -0.707 RESID 572 (T): N 119.895 119.895 117.768 2.127 RESID 572 (T): HA 4.365 4.365 4.640 -0.275 RESID 572 (T): C 176.824 176.824 172.753 4.071 RESID 572 (T): CA 63.722 63.722 61.167 2.555 RESID 572 (T): CB 69.515 69.515 69.055 0.460 RESID 572 (T): H 8.959 8.959 8.064 0.895 RESID 573 (A): N 125.682 125.682 128.818 -3.136 RESID 573 (A): HA 4.755 4.755 4.705 0.050 RESID 573 (A): C 176.378 176.378 175.721 0.657 RESID 573 (A): CA 51.093 51.093 51.825 -0.732 RESID 573 (A): CB 19.157 19.157 21.280 -2.123 RESID 573 (A): H 9.537 9.537 8.500 1.037 RESID 574 (K): N 121.739 121.739 119.498 2.241 RESID 574 (K): HA 4.536 4.536 4.274 0.262 RESID 574 (K): C 176.900 176.900 177.565 -0.665 RESID 574 (K): CA 53.714 53.714 55.918 -2.204 RESID 574 (K): CB 34.079 34.079 32.894 1.185 RESID 574 (K): H 9.681 9.681 9.229 0.452 RESID 575 (G): N 112.121 112.121 107.258 4.863 RESID 575 (G): C 177.301 177.301 174.758 2.543 RESID 575 (G): CA 42.909 42.909 44.401 -1.492 RESID 575 (G): H 9.328 9.328 7.030 2.298 RESID 576 (G): N 111.344 111.344 108.842 2.502 RESID 576 (G): C 175.524 175.524 175.127 0.397 RESID 576 (G): CA 46.970 46.970 46.160 0.810 RESID 576 (G): H 9.250 9.250 8.294 0.956 RESID 577 (G): N 104.364 104.364 110.570 -6.206 RESID 577 (G): C 173.186 173.186 173.998 -0.812 RESID 577 (G): CA 44.785 44.785 44.750 0.035 RESID 577 (G): H 7.980 7.980 8.157 -0.177 RESID 578 (E): N 121.636 121.636 120.647 0.989 RESID 578 (E): HA 4.221 4.221 4.249 -0.028 RESID 578 (E): C 175.506 175.506 176.037 -0.531 RESID 578 (E): CA 58.572 58.572 58.305 0.267 RESID 578 (E): CB 28.251 28.251 30.978 -2.727 RESID 578 (E): H 7.230 7.230 7.904 -0.674 RESID 579 (D): N 111.867 111.867 115.534 -3.667 RESID 579 (D): HA 5.384 5.384 4.740 0.644 RESID 579 (D): C 176.690 176.690 175.519 1.171 RESID 579 (D): CA 55.157 55.157 55.546 -0.389 RESID 579 (D): CB 42.846 42.846 42.887 -0.041 RESID 579 (D): H 8.645 8.645 7.553 1.092 RESID 580 (F): N 116.532 116.532 112.187 4.345 RESID 580 (F): HA 4.996 4.996 5.111 -0.115 RESID 580 (F): C 173.037 173.037 173.047 -0.010 RESID 580 (F): CA 56.284 56.284 55.330 0.954 RESID 580 (F): CB 40.029 40.029 40.804 -0.775 RESID 580 (F): H 7.630 7.630 6.748 0.882 RESID 581 (E): N 119.916 119.916 119.762 0.154 RESID 581 (E): HA 4.256 4.256 4.766 -0.510 RESID 581 (E): C 175.507 175.507 176.363 -0.856 RESID 581 (E): CA 55.237 55.237 55.423 -0.186 RESID 581 (E): CB 30.264 30.264 31.574 -1.310 RESID 581 (E): H 8.297 8.297 8.560 -0.263 RESID 582 (D): N 124.005 124.005 124.431 -0.426 RESID 582 (D): HA 4.473 4.473 4.591 -0.118 RESID 582 (D): C 175.392 175.392 174.910 0.482 RESID 582 (D): CA 55.604 55.604 54.468 1.136 RESID 582 (D): CB 41.622 41.622 41.204 0.418 RESID 582 (D): H 8.353 8.353 8.431 -0.078 RESID 583 (A): N 124.597 124.597 130.789 -6.192 RESID 583 (A): HA 4.913 4.913 4.453 0.460 RESID 583 (A): C 174.334 174.334 175.891 -1.557 RESID 583 (A): CA 51.847 51.847 51.106 0.741 RESID 583 (A): CB 22.199 22.199 20.340 1.859 RESID 583 (A): H 8.657 8.657 8.305 0.352 RESID 584 (Y): N 118.797 118.797 120.675 -1.878 RESID 584 (Y): HA 4.750 4.750 4.869 -0.119 RESID 584 (Y): C 174.440 174.440 174.322 0.118 RESID 584 (Y): CA 55.517 55.517 55.353 0.164 RESID 584 (Y): CB 40.191 40.191 40.730 -0.539 RESID 584 (Y): H 7.913 7.913 7.642 0.271 RESID 585 (G): N 107.684 107.684 107.497 0.187 RESID 585 (G): C 171.312 171.312 171.186 0.126 RESID 585 (G): CA 45.414 45.414 44.895 0.519 RESID 585 (G): H 7.101 7.101 7.135 -0.034 RESID 586 (E): N 119.311 119.311 119.479 -0.168 RESID 586 (E): HA 4.858 4.858 4.838 0.020 RESID 586 (E): C 175.356 175.356 175.720 -0.364 RESID 586 (E): CA 55.158 55.158 55.125 0.033 RESID 586 (E): CB 33.022 33.022 32.934 0.088 RESID 586 (E): H 8.472 8.472 8.374 0.098 RESID 587 (L): N 124.179 124.179 124.057 0.122 RESID 587 (L): HA 4.603 4.603 4.747 -0.144 RESID 587 (L): C 175.087 175.087 175.959 -0.872 RESID 587 (L): CA 53.343 53.343 53.634 -0.291 RESID 587 (L): CB 44.581 44.581 44.053 0.528 RESID 587 (L): H 8.963 8.963 8.841 0.122 RESID 588 (E): N 125.384 125.384 125.296 0.088 RESID 588 (E): HA 4.860 4.860 4.391 0.469 RESID 588 (E): C 174.493 174.493 174.955 -0.462 RESID 588 (E): CA 55.222 55.222 56.671 -1.449 RESID 588 (E): CB 31.439 31.439 30.677 0.762 RESID 588 (E): H 8.740 8.740 8.835 -0.095 RESID 589 (F): N 127.941 127.941 126.510 1.431 RESID 589 (F): HA 4.750 4.750 4.888 -0.138 RESID 589 (F): C 175.073 175.073 174.689 0.384 RESID 589 (F): CA 56.483 56.483 57.364 -0.881 RESID 589 (F): CB 39.888 39.888 41.622 -1.734 RESID 589 (F): H 9.476 9.476 9.399 0.077 RESID 590 (K): N 121.653 121.653 124.373 -2.720 RESID 590 (K): C 176.871 176.871 176.171 0.700 RESID 590 (K): CA 55.738 55.738 54.932 0.806 RESID 590 (K): CB 33.296 33.296 34.556 -1.260 RESID 590 (K): H 9.276 9.276 8.038 1.238 RESID 591 (N): N 120.637 120.637 118.598 2.039 RESID 591 (N): HA 4.721 4.721 4.467 0.254 RESID 591 (N): C 176.269 176.269 176.983 -0.714 RESID 591 (N): CA 56.270 56.270 56.064 0.206 RESID 591 (N): CB 40.229 40.229 38.731 1.498 RESID 591 (N): H 8.354 8.354 8.515 -0.161 RESID 592 (D): N 118.670 118.670 118.479 0.191 RESID 592 (D): HA 4.482 4.482 4.636 -0.154 RESID 592 (D): C 175.204 175.204 177.621 -2.417 RESID 592 (D): CA 57.692 57.692 55.838 1.854 RESID 592 (D): CB 40.237 40.237 40.904 -0.667 RESID 592 (D): H 9.453 9.453 8.299 1.154 RESID 593 (E): N 120.467 120.467 116.481 3.986 RESID 593 (E): HA 4.679 4.679 4.201 0.478 RESID 593 (E): C 178.504 178.504 176.869 1.635 RESID 593 (E): CA 57.324 57.324 57.215 0.109 RESID 593 (E): CB 31.216 31.216 28.130 3.086 RESID 593 (E): H 8.265 8.265 8.711 -0.446 RESID 594 (T): N 111.250 111.250 112.213 -0.963 RESID 594 (T): HA 4.895 4.895 4.675 0.220 RESID 594 (T): C 173.546 173.546 173.549 -0.003 RESID 594 (T): CA 62.349 62.349 63.671 -1.322 RESID 594 (T): CB 70.566 70.566 68.791 1.775 RESID 594 (T): H 8.849 8.849 7.954 0.895 RESID 595 (V): N 119.885 119.885 119.133 0.752 RESID 595 (V): HA 5.473 5.473 5.063 0.410 RESID 595 (V): C 174.332 174.332 174.919 -0.587 RESID 595 (V): CA 61.526 61.526 60.023 1.503 RESID 595 (V): CB 35.050 35.050 32.754 2.296 RESID 595 (V): H 7.606 7.606 7.508 0.098 RESID 596 (K): N 125.638 125.638 127.317 -1.679 RESID 596 (K): HA 4.633 4.633 4.684 -0.051 RESID 596 (K): C 174.742 174.742 174.245 0.497 RESID 596 (K): CA 53.347 53.347 53.861 -0.514 RESID 596 (K): CB 37.385 37.385 36.175 1.210 RESID 596 (K): H 8.481 8.481 8.443 0.038 RESID 597 (T): N 110.601 110.601 112.088 -1.487 RESID 597 (T): HA 5.306 5.306 5.377 -0.071 RESID 597 (T): C 173.730 173.730 173.332 0.398 RESID 597 (T): CA 60.180 60.180 60.106 0.074 RESID 597 (T): CB 71.976 71.976 72.279 -0.303 RESID 597 (T): H 7.941 7.941 8.011 -0.070 RESID 598 (I): N 122.366 122.366 122.883 -0.517 RESID 598 (I): HA 3.787 3.787 3.941 -0.154 RESID 598 (I): C 174.183 174.183 174.263 -0.080 RESID 598 (I): CA 60.706 60.706 60.000 0.706 RESID 598 (I): CB 41.595 41.595 40.787 0.808 RESID 598 (I): H 8.779 8.779 8.373 0.406 RESID 599 (R): N 125.661 125.661 126.773 -1.112 RESID 599 (R): HA 5.421 5.421 5.322 0.099 RESID 599 (R): C 175.780 175.780 175.443 0.337 RESID 599 (R): CA 54.413 54.413 54.662 -0.249 RESID 599 (R): CB 32.629 32.629 32.441 0.188 RESID 599 (R): H 8.086 8.086 8.405 -0.319 RESID 600 (V): N 121.446 121.446 123.487 -2.041 RESID 600 (V): HA 4.686 4.686 4.331 0.355 RESID 600 (V): C 174.641 174.641 174.454 0.187 RESID 600 (V): CA 60.556 60.556 60.994 -0.438 RESID 600 (V): CB 36.179 36.179 35.608 0.570 RESID 600 (V): H 8.438 8.438 8.796 -0.358 RESID 601 (K): N 129.467 129.467 128.552 0.915 RESID 601 (K): HA 4.594 4.594 4.572 0.022 RESID 601 (K): C 174.488 174.488 175.734 -1.246 RESID 601 (K): CA 56.530 56.530 55.868 0.662 RESID 601 (K): CB 33.186 33.186 33.105 0.081 RESID 601 (K): H 9.522 9.522 8.639 0.883 RESID 602 (I): N 128.157 128.157 127.429 0.728 RESID 602 (I): HA 4.307 4.307 4.344 -0.037 RESID 602 (I): C 176.545 176.545 175.345 1.200 RESID 602 (I): CA 58.680 58.680 59.050 -0.370 RESID 602 (I): CB 37.293 37.293 37.150 0.143 RESID 602 (I): H 8.358 8.358 8.618 -0.260 RESID 603 (V): N 130.657 130.657 127.698 2.959 RESID 603 (V): HA 3.880 3.880 4.005 -0.125 RESID 603 (V): CA 63.148 63.148 62.033 1.115 RESID 603 (V): CB 32.598 32.598 32.909 -0.311 RESID 603 (V): H 7.872 7.872 8.083 -0.211 RESID 604 (D): N 128.412 128.412 124.225 4.187 RESID 604 (D): HA 4.847 4.847 4.627 0.220 RESID 604 (D): CA 52.989 52.989 54.764 -1.775 RESID 604 (D): CB 40.805 40.805 41.197 -0.392 RESID 604 (D): H 8.756 8.756 8.263 0.493 RESID 611 (Q): N 118.441 118.441 120.666 -2.225 RESID 611 (Q): HA 4.395 4.395 4.649 -0.254 RESID 611 (Q): CA 57.887 57.887 55.155 2.732 RESID 611 (Q): CB 29.486 29.486 28.998 0.488 RESID 611 (Q): H 8.153 8.153 8.270 -0.117 RESID 612 (E): N 123.091 123.091 121.971 1.120 RESID 612 (E): HA 4.676 4.676 4.691 -0.015 RESID 612 (E): C 174.635 174.635 175.158 -0.523 RESID 612 (E): CA 54.730 54.730 54.697 0.034 RESID 612 (E): CB 35.671 35.671 31.718 3.953 RESID 612 (E): H 7.741 7.741 8.411 -0.670 RESID 613 (N): N 116.331 116.331 120.050 -3.719 RESID 613 (N): HA 6.169 6.169 5.943 0.226 RESID 613 (N): C 174.069 174.069 173.681 0.388 RESID 613 (N): CA 50.206 50.206 53.005 -2.799 RESID 613 (N): CB 42.024 42.024 42.404 -0.380 RESID 613 (N): H 8.548 8.548 8.965 -0.417 RESID 614 (F): N 116.925 116.925 120.791 -3.866 RESID 614 (F): HA 4.479 4.479 4.998 -0.519 RESID 614 (F): C 170.555 170.555 172.327 -1.772 RESID 614 (F): CA 56.790 56.790 55.936 0.854 RESID 614 (F): CB 40.697 40.697 41.787 -1.090 RESID 614 (F): H 8.598 8.598 8.753 -0.155 RESID 615 (F): N 115.300 115.300 113.907 1.393 RESID 615 (F): HA 5.791 5.791 5.478 0.313 RESID 615 (F): C 175.558 175.558 174.272 1.286 RESID 615 (F): CA 55.320 55.320 55.007 0.313 RESID 615 (F): CB 43.092 43.092 42.427 0.665 RESID 615 (F): H 9.388 9.388 8.780 0.608 RESID 616 (I): N 119.503 119.503 119.469 0.034 RESID 616 (I): HA 4.714 4.714 5.268 -0.554 RESID 616 (I): C 173.969 173.969 174.933 -0.964 RESID 616 (I): CA 61.377 61.377 60.332 1.045 RESID 616 (I): CB 39.034 39.034 41.369 -2.335 RESID 616 (I): H 9.149 9.149 8.226 0.923 RESID 617 (A): N 129.111 129.111 129.137 -0.026 RESID 617 (A): HA 5.202 5.202 5.544 -0.342 RESID 617 (A): C 177.331 177.331 176.027 1.304 RESID 617 (A): CA 51.188 51.188 49.340 1.848 RESID 617 (A): CB 21.703 21.703 22.461 -0.758 RESID 617 (A): H 9.404 9.404 8.457 0.947 RESID 618 (L): N 121.556 121.556 121.038 0.518 RESID 618 (L): HA 5.166 5.166 4.853 0.313 RESID 618 (L): C 177.673 177.673 177.967 -0.294 RESID 618 (L): CA 54.179 54.179 54.520 -0.341 RESID 618 (L): CB 42.634 42.634 42.602 0.032 RESID 618 (L): H 8.062 8.062 8.010 0.052 RESID 619 (G): N 110.294 110.294 110.435 -0.141 RESID 619 (G): C 171.055 171.055 173.429 -2.374 RESID 619 (G): CA 43.099 43.099 45.630 -2.531 RESID 619 (G): H 8.552 8.552 8.785 -0.233 RESID 620 (E): N 116.697 116.697 117.796 -1.099 RESID 620 (E): HA 4.305 4.305 4.651 -0.346 RESID 620 (E): CA 54.652 54.652 53.253 1.399 RESID 620 (E): CB 29.986 29.986 31.331 -1.345 RESID 620 (E): H 7.838 7.838 7.995 -0.157 RESID 621 (P): HA 4.591 4.591 4.736 -0.145 RESID 621 (P): C 175.934 175.934 176.109 -0.175 RESID 621 (P): CA 62.137 62.137 62.396 -0.259 RESID 621 (P): CB 33.017 33.017 32.304 0.713 RESID 622 (K): N 121.759 121.759 123.567 -1.808 RESID 622 (K): HA 4.661 4.661 4.755 -0.094 RESID 622 (K): CA 54.880 54.880 54.955 -0.075 RESID 622 (K): CB 34.923 34.923 36.298 -1.375 RESID 622 (K): H 9.062 9.062 9.044 0.018 RESID 623 (W): N 128.407 128.407 125.365 3.042 RESID 623 (W): HA 5.113 5.113 4.761 0.352 RESID 623 (W): CA 54.687 54.687 56.250 -1.563 RESID 623 (W): CB 30.678 30.678 29.922 0.756 RESID 623 (W): H 9.291 9.291 8.927 0.364 RESID 624 (M): N 125.886 125.886 127.201 -1.315 RESID 624 (M): HA 4.694 4.694 4.639 0.055 RESID 624 (M): CA 54.868 54.868 53.919 0.949 RESID 624 (M): CB 31.452 31.452 32.488 -1.036 RESID 624 (M): H 8.753 8.753 8.099 0.654 RESID 625 (E): N 119.478 119.478 121.155 -1.677 RESID 625 (E): HA 4.220 4.220 4.294 -0.074 RESID 625 (E): CA 56.041 56.041 55.464 0.577 RESID 625 (E): CB 30.733 30.733 32.362 -1.629 RESID 625 (E): H 7.328 7.328 7.576 -0.248 RESID 626 (R): HA 3.962 3.962 3.751 0.211 RESID 626 (R): C 176.645 176.645 176.453 0.192 RESID 626 (R): CA 56.462 56.462 57.095 -0.633 RESID 626 (R): CB 30.638 30.638 28.169 2.469 RESID 627 (G): N 108.692 108.692 109.480 -0.788 RESID 627 (G): C 174.095 174.095 174.405 -0.310 RESID 627 (G): CA 45.483 45.483 44.785 0.698 RESID 627 (G): H 8.374 8.374 8.094 0.280 RESID 628 (I): N 118.767 118.767 120.018 -1.251 RESID 628 (I): HA 4.235 4.235 4.006 0.229 RESID 628 (I): C 176.136 176.136 174.940 1.196 RESID 628 (I): CA 60.878 60.878 62.826 -1.948 RESID 628 (I): CB 39.271 39.271 38.441 0.831 RESID 628 (I): H 7.798 7.798 8.566 -0.768 RESID 629 (S): N 119.432 119.432 121.656 -2.224 RESID 629 (S): HA 4.453 4.453 4.762 -0.309 RESID 629 (S): C 174.236 174.236 173.101 1.135 RESID 629 (S): CA 58.393 58.393 57.351 1.042 RESID 629 (S): CB 63.776 63.776 66.052 -2.276 RESID 629 (S): H 8.338 8.338 8.386 -0.048 RESID 630 (E): N 123.280 123.280 120.401 2.879 RESID 630 (E): HA 4.349 4.349 4.564 -0.215 RESID 630 (E): C 176.323 176.323 176.110 0.213 RESID 630 (E): CA 56.538 56.538 56.252 0.286 RESID 630 (E): CB 30.468 30.468 30.536 -0.068 RESID 630 (E): H 8.411 8.411 8.513 -0.102 RESID 631 (V): N 121.838 121.838 114.202 7.636 RESID 631 (V): HA 4.203 4.203 4.774 -0.571 RESID 631 (V): C 176.411 176.411 176.416 -0.005 RESID 631 (V): CA 62.509 62.509 61.292 1.217 RESID 631 (V): CB 32.679 32.679 32.275 0.404 RESID 631 (V): H 8.203 8.203 8.286 -0.083 RESID 632 (T): N 116.733 116.733 116.416 0.317 RESID 632 (T): C 174.523 174.523 175.016 -0.493 RESID 632 (T): CA 61.638 61.638 64.705 -3.067 RESID 632 (T): CB 70.035 70.035 68.603 1.431 RESID 632 (T): H 8.286 8.286 8.200 0.086 RESID 633 (D): N 121.548 121.548 119.150 2.398 RESID 633 (D): HA 4.610 4.610 4.546 0.064 RESID 633 (D): C 175.472 175.472 175.911 -0.439 RESID 633 (D): CA 54.370 54.370 54.169 0.202 RESID 633 (D): CB 40.856 40.856 40.987 -0.131 RESID 633 (D): H 8.355 8.355 8.533 -0.178 RESID 634 (R): N 118.365 118.365 121.430 -3.065 RESID 634 (R): HA 4.420 4.420 4.404 0.016 RESID 634 (R): C 175.259 175.259 175.830 -0.571 RESID 634 (R): CA 55.504 55.504 55.328 0.176 RESID 634 (R): CB 31.159 31.159 30.431 0.728 RESID 634 (R): H 7.767 7.767 7.709 0.058 RESID 635 (K): N 121.629 121.629 125.103 -3.474 RESID 635 (K): HA 4.328 4.328 4.478 -0.150 RESID 635 (K): C 176.757 176.757 175.408 1.349 RESID 635 (K): CA 56.207 56.207 55.951 0.256 RESID 635 (K): CB 32.705 32.705 33.106 -0.401 RESID 635 (K): H 8.315 8.315 8.460 -0.145 RESID 636 (L): N 124.700 124.700 125.275 -0.575 RESID 636 (L): HA 4.526 4.526 4.640 -0.114 RESID 636 (L): C 178.439 178.439 176.209 2.230 RESID 636 (L): CA 55.062 55.062 53.256 1.806 RESID 636 (L): CB 42.534 42.534 44.175 -1.641 RESID 636 (L): H 8.367 8.367 8.369 -0.002 RESID 637 (T): N 114.124 114.124 114.920 -0.796 RESID 637 (T): HA 4.453 4.453 4.431 0.022 RESID 637 (T): C 175.386 175.386 175.808 -0.422 RESID 637 (T): CA 61.340 61.340 60.614 0.726 RESID 637 (T): CB 70.821 70.821 70.069 0.752 RESID 637 (T): H 8.790 8.790 8.080 0.710 RESID 638 (V): N 120.499 120.499 122.117 -1.618 RESID 638 (V): HA 3.974 3.974 4.007 -0.033 RESID 638 (V): C 178.076 178.076 178.185 -0.109 RESID 638 (V): CA 65.198 65.198 65.955 -0.757 RESID 638 (V): CB 32.024 32.024 31.877 0.147 RESID 638 (V): H 8.434 8.434 8.614 -0.180 RESID 639 (E): N 120.927 120.927 118.814 2.113 RESID 639 (E): HA 4.177 4.177 4.031 0.146 RESID 639 (E): C 179.289 179.289 178.924 0.365 RESID 639 (E): CA 59.355 59.355 59.965 -0.610 RESID 639 (E): CB 29.356 29.356 28.612 0.744 RESID 639 (E): H 8.605 8.605 8.678 -0.073 RESID 640 (E): N 121.569 121.569 118.437 3.132 RESID 640 (E): HA 4.087 4.087 4.194 -0.107 RESID 640 (E): C 179.220 179.220 179.331 -0.111 RESID 640 (E): CA 58.880 58.880 58.956 -0.076 RESID 640 (E): CB 30.705 30.705 28.934 1.771 RESID 640 (E): H 8.030 8.030 8.693 -0.663 RESID 641 (E): N 121.178 121.178 120.096 1.082 RESID 641 (E): HA 4.038 4.038 3.941 0.097 RESID 641 (E): C 179.216 179.216 178.238 0.978 RESID 641 (E): CA 59.503 59.503 59.894 -0.391 RESID 641 (E): CB 29.494 29.494 29.613 -0.118 RESID 641 (E): H 8.704 8.704 8.139 0.565 RESID 642 (E): N 120.728 120.728 117.029 3.699 RESID 642 (E): HA 4.193 4.193 4.283 -0.090 RESID 642 (E): C 178.111 178.111 178.744 -0.633 RESID 642 (E): CA 58.929 58.929 58.551 0.378 RESID 642 (E): CB 29.366 29.366 29.818 -0.452 RESID 642 (E): H 8.115 8.115 7.503 0.612 RESID 643 (A): N 121.287 121.287 123.020 -1.733 RESID 643 (A): HA 4.078 4.078 4.071 0.007 RESID 643 (A): C 180.406 180.406 179.803 0.603 RESID 643 (A): CA 54.985 54.985 55.157 -0.172 RESID 643 (A): CB 18.126 18.126 18.347 -0.221 RESID 643 (A): H 7.934 7.934 8.441 -0.507 RESID 644 (K): N 119.267 119.267 119.093 0.174 RESID 644 (K): HA 4.077 4.077 4.110 -0.033 RESID 644 (K): C 177.962 177.962 178.550 -0.588 RESID 644 (K): CA 59.112 59.112 58.700 0.412 RESID 644 (K): CB 32.615 32.615 32.201 0.414 RESID 644 (K): H 7.976 7.976 8.080 -0.104 RESID 645 (R): N 119.852 119.852 120.278 -0.426 RESID 645 (R): HA 4.144 4.144 4.024 0.120 RESID 645 (R): C 179.120 179.120 178.740 0.380 RESID 645 (R): CA 59.061 59.061 59.856 -0.795 RESID 645 (R): CB 30.373 30.373 30.033 0.340 RESID 645 (R): H 7.858 7.858 7.410 0.448 RESID 646 (I): N 119.154 119.154 118.951 0.203 RESID 646 (I): HA 3.852 3.852 3.754 0.098 RESID 646 (I): C 178.465 178.465 177.713 0.752 RESID 646 (I): CA 63.897 63.897 65.134 -1.237 RESID 646 (I): CB 38.099 38.099 37.855 0.244 RESID 646 (I): H 8.062 8.062 8.563 -0.501 RESID 647 (A): N 123.362 123.362 121.973 1.389 RESID 647 (A): HA 4.250 4.250 4.145 0.105 RESID 647 (A): C 179.661 179.661 179.628 0.033 RESID 647 (A): CA 54.612 54.612 55.268 -0.656 RESID 647 (A): CB 18.442 18.442 18.254 0.188 RESID 647 (A): H 7.982 7.982 7.761 0.221 RESID 648 (E): N 116.558 116.558 117.385 -0.827 RESID 648 (E): HA 4.255 4.255 4.165 0.090 RESID 648 (E): C 178.120 178.120 178.887 -0.767 RESID 648 (E): CA 58.045 58.045 58.551 -0.506 RESID 648 (E): CB 29.968 29.968 29.443 0.525 RESID 648 (E): H 8.003 8.003 8.141 -0.138 RESID 649 (M): N 118.063 118.063 116.851 1.212 RESID 649 (M): HA 4.341 4.341 4.291 0.050 RESID 649 (M): C 177.201 177.201 177.621 -0.420 RESID 649 (M): CA 57.171 57.171 58.054 -0.883 RESID 649 (M): CB 32.859 32.859 33.504 -0.645 RESID 649 (M): H 7.891 7.891 7.895 -0.004 RESID 650 (G): N 108.539 108.539 105.183 3.356 RESID 650 (G): C 171.582 171.582 173.083 -1.501 RESID 650 (G): CA 45.352 45.352 45.427 -0.075 RESID 650 (G): H 8.101 8.101 8.115 -0.014 RESID 651 (K): N 118.050 118.050 119.534 -1.484 RESID 651 (K): HA 3.474 3.474 4.108 -0.634 RESID 651 (K): CA 54.441 54.441 53.596 0.845 RESID 651 (K): CB 31.510 31.510 32.190 -0.680 RESID 651 (K): H 6.851 6.851 7.576 -0.725 RESID 652 (P): HA 5.201 5.201 4.316 0.885 RESID 652 (P): C 176.376 176.376 175.489 0.887 RESID 652 (P): CA 62.151 62.151 62.537 -0.386 RESID 652 (P): CB 32.731 32.731 33.133 -0.402 RESID 653 (V): N 111.326 111.326 112.964 -1.638 RESID 653 (V): HA 4.733 4.733 4.492 0.241 RESID 653 (V): C 175.388 175.388 174.825 0.563 RESID 653 (V): CA 59.019 59.019 59.422 -0.403 RESID 653 (V): CB 37.544 37.544 34.178 3.366 RESID 653 (V): H 8.045 8.045 8.051 -0.006 RESID 654 (L): N 120.185 120.185 120.409 -0.224 RESID 654 (L): HA 5.003 5.003 4.786 0.217 RESID 654 (L): C 178.278 178.278 177.600 0.678 RESID 654 (L): CA 54.433 54.433 54.880 -0.447 RESID 654 (L): CB 43.171 43.171 42.355 0.816 RESID 654 (L): H 8.688 8.688 8.383 0.305 RESID 655 (G): N 108.421 108.421 108.612 -0.191 RESID 655 (G): C 174.170 174.170 174.389 -0.219 RESID 655 (G): CA 44.245 44.245 44.711 -0.466 RESID 655 (G): H 8.834 8.834 8.396 0.438 RESID 656 (E): N 120.940 120.940 118.130 2.810 RESID 656 (E): HA 3.728 3.728 4.041 -0.313 RESID 656 (E): C 176.258 176.258 176.000 0.258 RESID 656 (E): CA 59.290 59.290 57.347 1.943 RESID 656 (E): CB 30.295 30.295 29.962 0.333 RESID 656 (E): H 8.744 8.744 8.394 0.350 RESID 657 (H): N 112.244 112.244 116.861 -4.617 RESID 657 (H): HA 5.674 5.674 5.121 0.553 RESID 657 (H): CA 51.066 51.066 53.611 -2.545 RESID 657 (H): CB 29.065 29.065 29.681 -0.616 RESID 657 (H): H 8.096 8.096 7.657 0.439 RESID 658 (P): HA 4.684 4.684 4.119 0.565 RESID 658 (P): C 174.343 174.343 174.695 -0.352 RESID 658 (P): CA 64.076 64.076 62.813 1.263 RESID 658 (P): CB 33.586 33.586 30.212 3.374 RESID 659 (K): N 120.271 120.271 117.469 2.802 RESID 659 (K): HA 5.418 5.418 5.116 0.302 RESID 659 (K): C 173.164 173.164 174.304 -1.140 RESID 659 (K): CA 55.458 55.458 55.273 0.185 RESID 659 (K): CB 35.868 35.868 36.574 -0.706 RESID 659 (K): H 7.689 7.689 7.433 0.256 RESID 660 (L): N 131.198 131.198 124.277 6.921 RESID 660 (L): HA 4.434 4.434 4.829 -0.395 RESID 660 (L): C 174.531 174.531 174.131 0.400 RESID 660 (L): CA 53.283 53.283 53.816 -0.533 RESID 660 (L): CB 44.075 44.075 46.018 -1.943 RESID 660 (L): H 8.955 8.955 8.545 0.410 RESID 661 (E): N 129.180 129.180 127.145 2.035 RESID 661 (E): HA 4.135 4.135 4.860 -0.725 RESID 661 (E): C 173.054 173.054 175.056 -2.002 RESID 661 (E): CA 55.017 55.017 55.600 -0.583 RESID 661 (E): CB 30.913 30.913 31.274 -0.361 RESID 661 (E): H 8.716 8.716 8.482 0.234 RESID 662 (V): N 129.019 129.019 125.723 3.296 RESID 662 (V): HA 3.987 3.987 4.808 -0.821 RESID 662 (V): C 174.338 174.338 174.418 -0.080 RESID 662 (V): CA 60.341 60.341 60.266 0.076 RESID 662 (V): CB 31.242 31.242 33.618 -2.376 RESID 662 (V): H 8.595 8.595 8.980 -0.385 RESID 663 (I): N 126.055 126.055 126.566 -0.511 RESID 663 (I): HA 4.329 4.329 4.658 -0.329 RESID 663 (I): C 175.230 175.230 175.428 -0.198 RESID 663 (I): CA 59.644 59.644 59.105 0.539 RESID 663 (I): CB 38.628 38.628 39.806 -1.178 RESID 663 (I): H 8.497 8.497 8.444 0.053 RESID 664 (I): N 127.054 127.054 127.813 -0.759 RESID 664 (I): HA 4.337 4.337 4.373 -0.036 RESID 664 (I): CA 61.068 61.068 62.136 -1.068 RESID 664 (I): CB 38.990 38.990 37.166 1.824 RESID 664 (I): H 9.081 9.081 9.155 -0.074 RESID 670 (F): HA 4.542 4.542 4.605 -0.063 RESID 670 (F): C 175.319 175.319 175.332 -0.013 RESID 670 (F): CA 57.841 57.841 55.823 2.018 RESID 670 (F): CB 39.670 39.670 36.871 2.799 RESID 671 (K): N 123.906 123.906 121.528 2.378 RESID 671 (K): HA 4.322 4.322 4.099 0.223 RESID 671 (K): C 175.912 175.912 176.830 -0.918 RESID 671 (K): CA 55.951 55.951 57.575 -1.625 RESID 671 (K): CB 33.449 33.449 33.203 0.246 RESID 671 (K): H 8.068 8.068 8.260 -0.192 RESID 672 (S): N 117.458 117.458 110.790 6.668 RESID 672 (S): HA 4.454 4.454 4.588 -0.134 RESID 672 (S): C 174.757 174.757 172.909 1.848 RESID 672 (S): CA 58.328 58.328 57.681 0.647 RESID 672 (S): CB 63.949 63.949 64.710 -0.761 RESID 672 (S): H 8.306 8.306 7.815 0.491 RESID 673 (T): N 115.639 115.639 116.249 -0.610 RESID 673 (T): HA 4.950 4.950 4.817 0.133 RESID 673 (T): C 174.420 174.420 174.324 0.096 RESID 673 (T): CA 61.652 61.652 61.754 -0.102 RESID 673 (T): CB 69.937 69.937 71.249 -1.312 RESID 673 (T): H 8.113 8.113 8.254 -0.141 RESID 674 (V): N 120.957 120.957 120.778 0.179 RESID 674 (V): HA 4.225 4.225 4.232 -0.007 RESID 674 (V): C 174.979 174.979 175.624 -0.645 RESID 674 (V): CA 62.169 62.169 62.864 -0.695 RESID 674 (V): CB 32.937 32.937 33.074 -0.137 RESID 674 (V): H 8.087 8.087 8.583 -0.496 N HA C CA CB H RESID 530 (G): -0.228 ----- -1.636 0.505 ----- -0.295 RESID 531 (I): -0.444 0.256 2.253 -1.197 -0.818 0.276 RESID 532 (F): 0.599 -0.142 0.168 1.091 -0.694 0.625 RESID 533 (T): 1.955 -0.327 -1.160 -0.383 -0.584 0.021 RESID 534 (F): 3.900 -0.113 1.225 5.830 -0.755 -0.070 RESID 535 (E): -0.603 0.108 ----- -0.583 1.099 1.582 RESID 536 (C): -1.038 -0.451 ----- -2.965 11.364 -0.184 RESID 537 (D): -7.106 -0.203 ----- 1.048 -0.104 -0.540 RESID 538 (T): 1.579 0.485 ----- -0.038 1.307 -0.381 RESID 539 (I): 0.622 0.097 ----- 0.371 0.979 -0.139 RESID 540 (H): 0.168 -0.109 ----- -0.178 -2.262 -0.134 RESID 541 (V): -3.286 -0.044 -0.485 -0.490 0.929 0.257 RESID 542 (S): 1.686 -0.431 0.860 0.911 -1.468 -0.059 RESID 543 (E): 0.065 -0.211 -2.589 -1.246 1.222 -0.410 RESID 544 (S): -5.299 0.062 -0.565 -2.203 0.989 0.086 RESID 545 (I): 1.577 0.069 -2.705 0.209 1.065 0.009 RESID 546 (G): 4.196 ----- -0.663 -0.344 ----- 0.235 RESID 547 (V): 3.927 -0.260 -0.190 -0.144 -1.329 0.120 RESID 548 (M): 0.764 -0.254 -1.359 -0.172 0.114 0.032 RESID 549 (E): 2.417 -0.241 -0.062 0.730 -0.832 0.258 RESID 550 (V): 1.313 0.187 0.110 -0.288 1.079 0.533 RESID 551 (K): -4.693 -0.039 -0.148 1.082 1.368 0.552 RESID 552 (V): -2.707 -0.446 -0.996 0.476 0.503 0.063 RESID 553 (L): -1.439 -0.259 -1.136 0.859 -1.806 -0.581 RESID 554 (R): 2.686 -1.432 0.542 -0.244 0.189 -0.399 RESID 555 (T): 2.400 0.296 -2.048 -1.560 1.165 0.752 RESID 556 (S): -6.527 -0.454 -0.548 2.899 ----- -0.013 RESID 557 (G): 0.108 ----- -1.300 1.530 ----- -0.138 RESID 558 (A): -0.810 0.227 -0.682 -2.893 1.004 0.491 RESID 559 (R): -5.524 -0.192 0.764 1.680 -1.874 -0.191 RESID 560 (G): 0.557 ----- 0.431 -0.669 ----- 0.516 RESID 561 (T): -0.448 0.423 1.215 0.501 -1.860 0.824 RESID 562 (V): 3.308 -0.228 1.093 0.274 -0.023 0.071 RESID 563 (I): 1.543 0.139 1.647 -0.120 -2.408 -0.313 RESID 564 (V): 1.279 -0.270 ----- 0.169 0.128 0.421 RESID 565 (P): ----- -0.200 -0.940 0.018 0.939 ----- RESID 566 (F): -0.098 0.116 0.473 0.847 0.821 -0.123 RESID 567 (R): -0.399 0.170 0.124 0.572 0.437 -0.126 RESID 568 (T): -5.538 0.573 0.900 -2.094 1.406 -0.147 RESID 569 (V): -4.360 0.088 1.781 0.567 1.785 0.086 RESID 570 (E): -1.733 0.122 0.981 3.237 1.049 0.346 RESID 571 (G): 0.840 ----- 0.865 0.710 ----- -0.707 RESID 572 (T): 2.127 -0.275 4.071 2.555 0.460 0.895 RESID 573 (A): -3.136 0.050 0.657 -0.732 -2.123 1.037 RESID 574 (K): 2.241 0.262 -0.665 -2.204 1.185 0.452 RESID 575 (G): 4.863 ----- 2.543 -1.492 ----- 2.298 RESID 576 (G): 2.502 ----- 0.397 0.810 ----- 0.956 RESID 577 (G): -6.206 ----- -0.812 0.035 ----- -0.177 RESID 578 (E): 0.989 -0.028 -0.531 0.267 -2.727 -0.674 RESID 579 (D): -3.667 0.644 1.171 -0.389 -0.041 1.092 RESID 580 (F): 4.345 -0.115 -0.010 0.954 -0.775 0.882 RESID 581 (E): 0.154 -0.510 -0.856 -0.186 -1.310 -0.263 RESID 582 (D): -0.426 -0.118 0.482 1.136 0.418 -0.078 RESID 583 (A): -6.192 0.460 -1.557 0.741 1.859 0.352 RESID 584 (Y): -1.878 -0.119 0.118 0.164 -0.539 0.271 RESID 585 (G): 0.187 ----- 0.126 0.519 ----- -0.034 RESID 586 (E): -0.168 0.020 -0.364 0.033 0.088 0.098 RESID 587 (L): 0.122 -0.144 -0.872 -0.291 0.528 0.122 RESID 588 (E): 0.088 0.469 -0.462 -1.449 0.762 -0.095 RESID 589 (F): 1.431 -0.138 0.384 -0.881 -1.734 0.077 RESID 590 (K): -2.720 ----- 0.700 0.806 -1.260 1.238 RESID 591 (N): 2.039 0.254 -0.714 0.206 1.498 -0.161 RESID 592 (D): 0.191 -0.154 -2.417 1.854 -0.667 1.154 RESID 593 (E): 3.986 0.478 1.635 0.109 3.086 -0.446 RESID 594 (T): -0.963 0.220 -0.003 -1.322 1.775 0.895 RESID 595 (V): 0.752 0.410 -0.587 1.503 2.296 0.098 RESID 596 (K): -1.679 -0.051 0.497 -0.514 1.210 0.038 RESID 597 (T): -1.487 -0.071 0.398 0.074 -0.303 -0.070 RESID 598 (I): -0.517 -0.154 -0.080 0.706 0.808 0.406 RESID 599 (R): -1.112 0.099 0.337 -0.249 0.188 -0.319 RESID 600 (V): -2.041 0.355 0.187 -0.438 0.570 -0.358 RESID 601 (K): 0.915 0.022 -1.246 0.662 0.081 0.883 RESID 602 (I): 0.728 -0.037 1.200 -0.370 0.143 -0.260 RESID 603 (V): 2.959 -0.125 ----- 1.115 -0.311 -0.211 RESID 604 (D): 4.187 0.220 ----- -1.775 -0.392 0.493 RESID 611 (Q): -2.225 -0.254 ----- 2.732 0.488 -0.117 RESID 612 (E): 1.120 -0.015 -0.523 0.034 3.953 -0.670 RESID 613 (N): -3.719 0.226 0.388 -2.799 -0.380 -0.417 RESID 614 (F): -3.866 -0.519 -1.772 0.854 -1.090 -0.155 RESID 615 (F): 1.393 0.313 1.286 0.313 0.665 0.608 RESID 616 (I): 0.034 -0.554 -0.964 1.045 -2.335 0.923 RESID 617 (A): -0.026 -0.342 1.304 1.848 -0.758 0.947 RESID 618 (L): 0.518 0.313 -0.294 -0.341 0.032 0.052 RESID 619 (G): -0.141 ----- -2.374 -2.531 ----- -0.233 RESID 620 (E): -1.099 -0.346 ----- 1.399 -1.345 -0.157 RESID 621 (P): ----- -0.145 -0.175 -0.259 0.713 ----- RESID 622 (K): -1.808 -0.094 ----- -0.075 -1.375 0.018 RESID 623 (W): 3.042 0.352 ----- -1.563 0.756 0.364 RESID 624 (M): -1.315 0.055 ----- 0.949 -1.036 0.654 RESID 625 (E): -1.677 -0.074 ----- 0.577 -1.629 -0.248 RESID 626 (R): ----- 0.211 0.192 -0.633 2.469 ----- RESID 627 (G): -0.788 ----- -0.310 0.698 ----- 0.280 RESID 628 (I): -1.251 0.229 1.196 -1.948 0.831 -0.768 RESID 629 (S): -2.224 -0.309 1.135 1.042 -2.276 -0.048 RESID 630 (E): 2.879 -0.215 0.213 0.286 -0.068 -0.102 RESID 631 (V): 7.636 -0.571 -0.005 1.217 0.404 -0.083 RESID 632 (T): 0.317 ----- -0.493 -3.067 1.431 0.086 RESID 633 (D): 2.398 0.064 -0.439 0.202 -0.131 -0.178 RESID 634 (R): -3.065 0.016 -0.571 0.176 0.728 0.058 RESID 635 (K): -3.474 -0.150 1.349 0.256 -0.401 -0.145 RESID 636 (L): -0.575 -0.114 2.230 1.806 -1.641 -0.002 RESID 637 (T): -0.796 0.022 -0.422 0.726 0.752 0.710 RESID 638 (V): -1.618 -0.033 -0.109 -0.757 0.147 -0.180 RESID 639 (E): 2.113 0.146 0.365 -0.610 0.744 -0.073 RESID 640 (E): 3.132 -0.107 -0.111 -0.076 1.771 -0.663 RESID 641 (E): 1.082 0.097 0.978 -0.391 -0.118 0.565 RESID 642 (E): 3.699 -0.090 -0.633 0.378 -0.452 0.612 RESID 643 (A): -1.733 0.007 0.603 -0.172 -0.221 -0.507 RESID 644 (K): 0.174 -0.033 -0.588 0.412 0.414 -0.104 RESID 645 (R): -0.426 0.120 0.380 -0.795 0.340 0.448 RESID 646 (I): 0.203 0.098 0.752 -1.237 0.244 -0.501 RESID 647 (A): 1.389 0.105 0.033 -0.656 0.188 0.221 RESID 648 (E): -0.827 0.090 -0.767 -0.506 0.525 -0.138 RESID 649 (M): 1.212 0.050 -0.420 -0.883 -0.645 -0.004 RESID 650 (G): 3.356 ----- -1.501 -0.075 ----- -0.014 RESID 651 (K): -1.484 -0.634 ----- 0.845 -0.680 -0.725 RESID 652 (P): ----- 0.885 0.887 -0.386 -0.402 ----- RESID 653 (V): -1.638 0.241 0.563 -0.403 3.366 -0.006 RESID 654 (L): -0.224 0.217 0.678 -0.447 0.816 0.305 RESID 655 (G): -0.191 ----- -0.219 -0.466 ----- 0.438 RESID 656 (E): 2.810 -0.313 0.258 1.943 0.333 0.350 RESID 657 (H): -4.617 0.553 ----- -2.545 -0.616 0.439 RESID 658 (P): ----- 0.565 -0.352 1.263 3.374 ----- RESID 659 (K): 2.802 0.302 -1.140 0.185 -0.706 0.256 RESID 660 (L): 6.921 -0.395 0.400 -0.533 -1.943 0.410 RESID 661 (E): 2.035 -0.725 -2.002 -0.583 -0.361 0.234 RESID 662 (V): 3.296 -0.821 -0.080 0.076 -2.376 -0.385 RESID 663 (I): -0.511 -0.329 -0.198 0.539 -1.178 0.053 RESID 664 (I): -0.759 -0.036 ----- -1.068 1.824 -0.074 RESID 670 (F): ----- -0.063 -0.013 2.018 2.799 ----- RESID 671 (K): 2.378 0.223 -0.918 -1.625 0.246 -0.192 RESID 672 (S): 6.668 -0.134 1.848 0.647 -0.761 0.491 RESID 673 (T): -0.610 0.133 0.096 -0.102 -1.312 -0.141 RESID 674 (V): 0.179 -0.007 -0.645 -0.695 -0.137 -0.496 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 129 Average Difference: -0.075 +/- 2.719 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 146 Average Difference: 0.019 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 116 Average Difference: 0.008 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 135 Average Difference: -0.059 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.658 ppm Count: 121 Average Difference: -0.187 +/- 1.654 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 129 Average Difference: -0.125 +/- 0.494 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 126.174 -1.068 RESID 529 (A): HA 4.490 4.490 4.571 -0.081 RESID 529 (A): CA 53.394 53.394 51.411 1.983 RESID 529 (A): CB 19.131 19.131 19.936 -0.805 RESID 529 (A): H 8.245 8.245 7.838 0.407 RESID 530 (G): N 107.513 107.513 109.250 -1.737 RESID 530 (G): C 171.617 171.617 173.791 -2.174 RESID 530 (G): CA 44.529 44.529 43.758 0.771 RESID 530 (G): H 7.365 7.365 7.692 -0.327 RESID 531 (I): N 121.275 121.275 120.211 1.064 RESID 531 (I): HA 4.672 4.672 4.261 0.411 RESID 531 (I): C 177.630 177.630 175.197 2.433 RESID 531 (I): CA 60.320 60.320 62.421 -2.101 RESID 531 (I): CB 37.838 37.838 38.572 -0.733 RESID 531 (I): H 8.100 8.100 8.060 0.040 RESID 532 (F): N 126.918 126.918 126.643 0.275 RESID 532 (F): HA 5.333 5.333 5.470 -0.137 RESID 532 (F): C 175.636 175.636 175.128 0.508 RESID 532 (F): CA 57.659 57.659 56.638 1.021 RESID 532 (F): CB 41.159 41.159 42.379 -1.220 RESID 532 (F): H 8.857 8.857 8.476 0.381 RESID 533 (T): N 117.502 117.502 115.532 1.970 RESID 533 (T): HA 4.521 4.521 4.500 0.021 RESID 533 (T): C 171.776 171.776 172.305 -0.529 RESID 533 (T): CA 60.237 60.237 61.307 -1.070 RESID 533 (T): CB 70.660 70.660 70.807 -0.147 RESID 533 (T): H 8.896 8.896 8.838 0.058 RESID 534 (F): N 123.348 123.348 120.274 3.074 RESID 534 (F): HA 5.256 5.256 5.251 0.005 RESID 534 (F): C 178.264 178.264 176.295 1.969 RESID 534 (F): CA 60.092 60.092 54.416 5.676 RESID 534 (F): CB 40.134 40.134 40.486 -0.352 RESID 534 (F): H 8.700 8.700 8.551 0.149 RESID 535 (E): N 119.865 119.865 119.998 -0.133 RESID 535 (E): HA 4.183 4.183 4.196 -0.013 RESID 535 (E): CA 59.084 59.084 59.299 -0.215 RESID 535 (E): CB 31.337 31.337 30.557 0.780 RESID 535 (E): H 10.409 10.409 8.567 1.842 RESID 536 (C): N 112.803 112.803 114.672 -1.869 RESID 536 (C): HA 4.034 4.034 4.921 -0.887 RESID 536 (C): CA 54.827 54.827 56.962 -2.135 RESID 536 (C): CB 42.197 42.197 30.831 11.366 RESID 536 (C): H 7.573 7.573 7.882 -0.309 RESID 537 (D): N 111.845 111.845 117.539 -5.694 RESID 537 (D): HA 4.854 4.854 4.859 -0.005 RESID 537 (D): CA 55.291 55.291 54.853 0.438 RESID 537 (D): CB 42.321 42.321 41.829 0.492 RESID 537 (D): H 7.842 7.842 8.754 -0.912 RESID 538 (T): N 116.258 116.258 115.231 1.027 RESID 538 (T): HA 5.499 5.499 5.082 0.417 RESID 538 (T): CA 61.435 61.435 61.686 -0.251 RESID 538 (T): CB 72.869 72.869 71.745 1.124 RESID 538 (T): H 7.267 7.267 7.748 -0.481 RESID 539 (I): N 124.508 124.508 124.420 0.088 RESID 539 (I): HA 4.598 4.598 4.615 -0.017 RESID 539 (I): CA 59.533 59.533 59.399 0.134 RESID 539 (I): CB 42.799 42.799 42.316 0.482 RESID 539 (I): H 8.999 8.999 9.151 -0.152 RESID 540 (H): N 124.190 124.190 123.524 0.666 RESID 540 (H): HA 5.411 5.411 5.588 -0.177 RESID 540 (H): CA 54.368 54.368 54.754 -0.386 RESID 540 (H): CB 30.304 30.304 31.914 -1.610 RESID 540 (H): H 8.448 8.448 8.415 0.033 RESID 541 (V): N 117.397 117.397 121.554 -4.157 RESID 541 (V): HA 4.675 4.675 4.742 -0.067 RESID 541 (V): C 173.626 173.626 174.826 -1.200 RESID 541 (V): CA 58.740 58.740 59.732 -0.992 RESID 541 (V): CB 36.067 36.067 34.872 1.195 RESID 541 (V): H 9.251 9.251 8.749 0.502 RESID 542 (S): N 116.666 116.666 115.419 1.247 RESID 542 (S): HA 4.462 4.462 4.847 -0.385 RESID 542 (S): C 176.302 176.302 175.159 1.143 RESID 542 (S): CA 57.219 57.219 57.386 -0.167 RESID 542 (S): CB 63.946 63.946 66.005 -2.059 RESID 542 (S): H 8.264 8.264 8.457 -0.193 RESID 543 (E): N 125.811 125.811 123.383 2.428 RESID 543 (E): HA 3.840 3.840 4.045 -0.205 RESID 543 (E): C 175.878 175.878 178.673 -2.795 RESID 543 (E): CA 58.136 58.136 59.297 -1.161 RESID 543 (E): CB 30.006 30.006 29.165 0.841 RESID 543 (E): H 8.699 8.699 9.021 -0.322 RESID 544 (S): N 108.983 108.983 114.458 -5.475 RESID 544 (S): HA 4.362 4.362 4.306 0.056 RESID 544 (S): C 175.049 175.049 175.399 -0.350 RESID 544 (S): CA 57.579 57.579 59.705 -2.126 RESID 544 (S): CB 63.680 63.680 62.546 1.134 RESID 544 (S): H 7.884 7.884 8.291 -0.407 RESID 545 (I): N 121.625 121.625 120.416 1.209 RESID 545 (I): HA 3.970 3.970 3.909 0.061 RESID 545 (I): C 174.330 174.330 177.039 -2.709 RESID 545 (I): CA 63.143 63.143 62.701 0.442 RESID 545 (I): CB 39.126 39.126 38.135 0.991 RESID 545 (I): H 7.560 7.560 7.682 -0.122 RESID 546 (G): N 112.886 112.886 108.441 4.445 RESID 546 (G): C 172.439 172.439 173.230 -0.791 RESID 546 (G): CA 46.135 46.135 46.400 -0.265 RESID 546 (G): H 8.632 8.632 8.397 0.235 RESID 547 (V): N 125.744 125.744 122.073 3.671 RESID 547 (V): HA 4.495 4.495 5.040 -0.545 RESID 547 (V): C 175.111 175.111 175.520 -0.409 RESID 547 (V): CA 61.410 61.410 61.178 0.232 RESID 547 (V): CB 33.597 33.597 34.322 -0.725 RESID 547 (V): H 7.926 7.926 7.952 -0.026 RESID 548 (M): N 127.617 127.617 126.653 0.964 RESID 548 (M): HA 4.572 4.572 4.857 -0.285 RESID 548 (M): C 173.606 173.606 174.751 -1.145 RESID 548 (M): CA 54.344 54.344 54.520 -0.175 RESID 548 (M): CB 35.116 35.116 35.076 0.040 RESID 548 (M): H 9.067 9.067 8.836 0.231 RESID 549 (E): N 123.813 123.813 121.722 2.091 RESID 549 (E): HA 5.275 5.275 5.373 -0.098 RESID 549 (E): C 175.567 175.567 175.235 0.332 RESID 549 (E): CA 55.009 55.009 54.615 0.394 RESID 549 (E): CB 32.791 32.791 33.692 -0.901 RESID 549 (E): H 8.456 8.456 8.280 0.176 RESID 550 (V): N 120.851 120.851 123.763 -2.912 RESID 550 (V): HA 4.574 4.574 4.156 0.418 RESID 550 (V): C 174.302 174.302 174.488 -0.186 RESID 550 (V): CA 59.507 59.507 59.800 -0.293 RESID 550 (V): CB 35.123 35.123 34.313 0.810 RESID 550 (V): H 8.906 8.906 8.867 0.039 RESID 551 (K): N 121.748 121.748 127.682 -5.934 RESID 551 (K): HA 4.705 4.705 4.701 0.004 RESID 551 (K): C 175.710 175.710 175.363 0.347 RESID 551 (K): CA 56.476 56.476 55.394 1.082 RESID 551 (K): CB 34.874 34.874 33.330 1.544 RESID 551 (K): H 8.570 8.570 8.480 0.090 RESID 552 (V): N 121.485 121.485 124.901 -3.416 RESID 552 (V): HA 4.013 4.013 4.741 -0.728 RESID 552 (V): C 174.213 174.213 174.870 -0.657 RESID 552 (V): CA 62.624 62.624 61.478 1.146 RESID 552 (V): CB 33.168 33.168 33.119 0.049 RESID 552 (V): H 8.920 8.920 8.960 -0.040 RESID 553 (L): N 125.296 125.296 127.009 -1.713 RESID 553 (L): HA 4.882 4.882 5.140 -0.258 RESID 553 (L): C 174.656 174.656 176.059 -1.403 RESID 553 (L): CA 53.946 53.946 52.646 1.300 RESID 553 (L): CB 43.713 43.713 43.976 -0.263 RESID 553 (L): H 8.844 8.844 9.253 -0.409 RESID 554 (R): N 122.811 122.811 119.548 3.263 RESID 554 (R): HA 3.797 3.797 4.992 -1.194 RESID 554 (R): C 175.732 175.732 175.827 -0.095 RESID 554 (R): CA 53.663 53.663 53.966 -0.303 RESID 554 (R): CB 33.848 33.848 33.148 0.700 RESID 554 (R): H 8.135 8.135 8.172 -0.037 RESID 555 (T): N 118.980 118.980 117.021 1.959 RESID 555 (T): HA 4.679 4.679 4.226 0.453 RESID 555 (T): C 174.418 174.418 176.046 -1.628 RESID 555 (T): CA 60.086 60.086 61.927 -1.841 RESID 555 (T): CB 71.330 71.330 69.992 1.338 RESID 555 (T): H 8.911 8.911 8.367 0.544 RESID 556 (S): N 112.158 112.158 117.179 -5.021 RESID 556 (S): HA 3.751 3.751 4.310 -0.559 RESID 556 (S): C 174.080 174.080 175.411 -1.331 RESID 556 (S): CA 62.080 62.080 59.925 2.155 RESID 556 (S): H 8.661 8.661 8.577 0.084 RESID 557 (G): N 108.479 108.479 108.969 -0.490 RESID 557 (G): C 171.501 171.501 173.428 -1.927 RESID 557 (G): CA 45.598 45.598 44.236 1.362 RESID 557 (G): H 7.715 7.715 7.948 -0.233 RESID 558 (A): N 121.977 121.977 123.297 -1.320 RESID 558 (A): HA 4.567 4.567 4.203 0.364 RESID 558 (A): C 176.241 176.241 176.819 -0.578 RESID 558 (A): CA 49.870 49.870 52.254 -2.384 RESID 558 (A): CB 19.889 19.889 18.549 1.340 RESID 558 (A): H 8.037 8.037 7.301 0.736 RESID 559 (R): N 119.461 119.461 125.497 -6.036 RESID 559 (R): HA 4.445 4.445 4.629 -0.184 RESID 559 (R): C 176.962 176.962 176.373 0.589 RESID 559 (R): CA 56.574 56.574 54.557 2.017 RESID 559 (R): CB 30.524 30.524 31.643 -1.119 RESID 559 (R): H 8.056 8.056 8.048 0.008 RESID 560 (G): N 114.916 114.916 114.019 0.897 RESID 560 (G): C 173.239 173.239 173.184 0.055 RESID 560 (G): CA 44.755 44.755 44.797 -0.042 RESID 560 (G): H 9.305 9.305 8.819 0.486 RESID 561 (T): N 116.156 116.156 117.603 -1.447 RESID 561 (T): HA 5.802 5.802 5.509 0.293 RESID 561 (T): C 174.797 174.797 174.003 0.794 RESID 561 (T): CA 61.473 61.473 62.057 -0.584 RESID 561 (T): CB 69.910 69.910 71.085 -1.175 RESID 561 (T): H 8.751 8.751 8.451 0.300 RESID 562 (V): N 128.765 128.765 126.145 2.620 RESID 562 (V): HA 4.983 4.983 5.031 -0.048 RESID 562 (V): C 174.086 174.086 173.935 0.151 RESID 562 (V): CA 60.297 60.297 60.879 -0.582 RESID 562 (V): CB 36.488 36.488 35.824 0.664 RESID 562 (V): H 9.577 9.577 9.507 0.070 RESID 563 (I): N 126.678 126.678 127.169 -0.491 RESID 563 (I): HA 5.269 5.269 5.122 0.147 RESID 563 (I): C 175.626 175.626 174.132 1.494 RESID 563 (I): CA 58.481 58.481 59.297 -0.816 RESID 563 (I): CB 39.476 39.476 41.315 -1.839 RESID 563 (I): H 8.845 8.845 9.272 -0.427 RESID 564 (V): N 127.918 127.918 127.166 0.752 RESID 564 (V): HA 4.415 4.415 4.617 -0.202 RESID 564 (V): CA 59.018 59.018 58.351 0.667 RESID 564 (V): CB 34.655 34.655 33.816 0.839 RESID 564 (V): H 9.327 9.327 9.029 0.298 RESID 565 (P): HA 5.206 5.206 5.411 -0.205 RESID 565 (P): C 175.686 175.686 176.702 -1.016 RESID 565 (P): CA 62.115 62.115 62.149 -0.034 RESID 565 (P): CB 33.384 33.384 32.489 0.895 RESID 566 (F): N 115.589 115.589 114.881 0.708 RESID 566 (F): HA 5.837 5.837 5.651 0.186 RESID 566 (F): C 173.985 173.985 173.520 0.465 RESID 566 (F): CA 56.602 56.602 55.780 0.822 RESID 566 (F): CB 44.080 44.080 43.264 0.816 RESID 566 (F): H 8.494 8.494 8.502 -0.008 RESID 567 (R): N 115.601 115.601 116.223 -0.622 RESID 567 (R): HA 5.486 5.486 5.253 0.233 RESID 567 (R): C 175.280 175.280 175.098 0.182 RESID 567 (R): CA 55.483 55.483 55.269 0.214 RESID 567 (R): CB 33.484 33.484 33.154 0.330 RESID 567 (R): H 8.608 8.608 8.601 0.007 RESID 568 (T): N 111.816 111.816 118.091 -6.275 RESID 568 (T): HA 5.511 5.511 4.661 0.850 RESID 568 (T): C 175.407 175.407 174.286 1.121 RESID 568 (T): CA 60.831 60.831 63.560 -2.729 RESID 568 (T): CB 71.329 71.329 69.696 1.633 RESID 568 (T): H 8.488 8.488 8.941 -0.453 RESID 569 (V): N 122.594 122.594 128.338 -5.744 RESID 569 (V): HA 4.484 4.484 4.395 0.089 RESID 569 (V): C 176.060 176.060 174.658 1.402 RESID 569 (V): CA 61.574 61.574 60.391 1.183 RESID 569 (V): CB 36.252 36.252 32.920 3.332 RESID 569 (V): H 9.386 9.386 9.404 -0.018 RESID 570 (E): N 125.308 125.308 126.971 -1.663 RESID 570 (E): HA 4.530 4.530 4.292 0.238 RESID 570 (E): C 176.554 176.554 175.324 1.230 RESID 570 (E): CA 58.796 58.796 56.112 2.684 RESID 570 (E): CB 30.491 30.491 29.537 0.954 RESID 570 (E): H 9.057 9.057 8.803 0.254 RESID 571 (G): N 112.019 112.019 111.310 0.709 RESID 571 (G): C 175.080 175.080 174.278 0.802 RESID 571 (G): CA 46.187 46.187 45.419 0.768 RESID 571 (G): H 7.712 7.712 8.381 -0.669 RESID 572 (T): N 119.895 119.895 118.116 1.779 RESID 572 (T): HA 4.365 4.365 4.614 -0.249 RESID 572 (T): C 176.824 176.824 172.662 4.162 RESID 572 (T): CA 63.722 63.722 61.330 2.393 RESID 572 (T): CB 69.515 69.515 68.748 0.768 RESID 572 (T): H 8.959 8.959 8.053 0.906 RESID 573 (A): N 125.682 125.682 129.260 -3.578 RESID 573 (A): HA 4.755 4.755 4.705 0.050 RESID 573 (A): C 176.378 176.378 175.816 0.562 RESID 573 (A): CA 51.093 51.093 52.015 -0.922 RESID 573 (A): CB 19.157 19.157 21.053 -1.896 RESID 573 (A): H 9.537 9.537 8.421 1.116 RESID 574 (K): N 121.739 121.739 120.624 1.115 RESID 574 (K): HA 4.536 4.536 4.416 0.120 RESID 574 (K): C 176.900 176.900 177.730 -0.830 RESID 574 (K): CA 53.714 53.714 55.473 -1.759 RESID 574 (K): CB 34.079 34.079 33.201 0.878 RESID 574 (K): H 9.681 9.681 8.748 0.933 RESID 575 (G): N 112.121 112.121 107.092 5.029 RESID 575 (G): C 177.301 177.301 175.067 2.234 RESID 575 (G): CA 42.909 42.909 44.621 -1.712 RESID 575 (G): H 9.328 9.328 7.978 1.350 RESID 576 (G): N 111.344 111.344 109.146 2.198 RESID 576 (G): C 175.524 175.524 174.641 0.883 RESID 576 (G): CA 46.970 46.970 46.268 0.702 RESID 576 (G): H 9.250 9.250 8.277 0.973 RESID 577 (G): N 104.364 104.364 109.937 -5.573 RESID 577 (G): C 173.186 173.186 173.861 -0.675 RESID 577 (G): CA 44.785 44.785 44.848 -0.063 RESID 577 (G): H 7.980 7.980 7.795 0.185 RESID 578 (E): N 121.636 121.636 120.648 0.988 RESID 578 (E): HA 4.221 4.221 4.305 -0.084 RESID 578 (E): C 175.506 175.506 176.423 -0.917 RESID 578 (E): CA 58.572 58.572 58.291 0.281 RESID 578 (E): CB 28.251 28.251 29.944 -1.692 RESID 578 (E): H 7.230 7.230 7.443 -0.213 RESID 579 (D): N 111.867 111.867 116.674 -4.807 RESID 579 (D): HA 5.384 5.384 4.436 0.948 RESID 579 (D): C 176.690 176.690 175.274 1.416 RESID 579 (D): CA 55.157 55.157 55.590 -0.433 RESID 579 (D): CB 42.846 42.846 41.184 1.662 RESID 579 (D): H 8.645 8.645 8.181 0.464 RESID 580 (F): N 116.532 116.532 111.210 5.322 RESID 580 (F): HA 4.996 4.996 5.098 -0.102 RESID 580 (F): C 173.037 173.037 173.100 -0.063 RESID 580 (F): CA 56.284 56.284 54.664 1.620 RESID 580 (F): CB 40.029 40.029 40.757 -0.728 RESID 580 (F): H 7.630 7.630 6.732 0.898 RESID 581 (E): N 119.916 119.916 119.802 0.114 RESID 581 (E): HA 4.256 4.256 4.785 -0.529 RESID 581 (E): C 175.507 175.507 176.474 -0.967 RESID 581 (E): CA 55.237 55.237 55.412 -0.175 RESID 581 (E): CB 30.264 30.264 31.626 -1.362 RESID 581 (E): H 8.297 8.297 8.683 -0.386 RESID 582 (D): N 124.005 124.005 124.922 -0.917 RESID 582 (D): HA 4.473 4.473 4.585 -0.112 RESID 582 (D): C 175.392 175.392 175.526 -0.134 RESID 582 (D): CA 55.604 55.604 54.635 0.969 RESID 582 (D): CB 41.622 41.622 41.331 0.291 RESID 582 (D): H 8.353 8.353 8.410 -0.057 RESID 583 (A): N 124.597 124.597 130.823 -6.226 RESID 583 (A): HA 4.913 4.913 4.506 0.407 RESID 583 (A): C 174.334 174.334 176.085 -1.751 RESID 583 (A): CA 51.847 51.847 51.390 0.457 RESID 583 (A): CB 22.199 22.199 19.587 2.612 RESID 583 (A): H 8.657 8.657 8.430 0.227 RESID 584 (Y): N 118.797 118.797 121.010 -2.213 RESID 584 (Y): HA 4.750 4.750 4.826 -0.076 RESID 584 (Y): C 174.440 174.440 174.023 0.417 RESID 584 (Y): CA 55.517 55.517 55.632 -0.115 RESID 584 (Y): CB 40.191 40.191 40.699 -0.508 RESID 584 (Y): H 7.913 7.913 7.650 0.263 RESID 585 (G): N 107.684 107.684 107.775 -0.091 RESID 585 (G): C 171.312 171.312 171.119 0.193 RESID 585 (G): CA 45.414 45.414 44.939 0.475 RESID 585 (G): H 7.101 7.101 7.077 0.024 RESID 586 (E): N 119.311 119.311 119.455 -0.144 RESID 586 (E): HA 4.858 4.858 4.896 -0.038 RESID 586 (E): C 175.356 175.356 175.668 -0.312 RESID 586 (E): CA 55.158 55.158 55.058 0.100 RESID 586 (E): CB 33.022 33.022 33.088 -0.066 RESID 586 (E): H 8.472 8.472 8.359 0.113 RESID 587 (L): N 124.179 124.179 123.511 0.668 RESID 587 (L): HA 4.603 4.603 4.735 -0.132 RESID 587 (L): C 175.087 175.087 175.756 -0.669 RESID 587 (L): CA 53.343 53.343 53.694 -0.351 RESID 587 (L): CB 44.581 44.581 44.559 0.022 RESID 587 (L): H 8.963 8.963 8.685 0.278 RESID 588 (E): N 125.384 125.384 125.194 0.190 RESID 588 (E): HA 4.860 4.860 4.481 0.379 RESID 588 (E): C 174.493 174.493 175.053 -0.560 RESID 588 (E): CA 55.222 55.222 56.246 -1.024 RESID 588 (E): CB 31.439 31.439 30.533 0.906 RESID 588 (E): H 8.740 8.740 8.798 -0.058 RESID 589 (F): N 127.941 127.941 124.658 3.283 RESID 589 (F): HA 4.750 4.750 5.003 -0.253 RESID 589 (F): C 175.073 175.073 174.725 0.348 RESID 589 (F): CA 56.483 56.483 56.847 -0.364 RESID 589 (F): CB 39.888 39.888 41.064 -1.176 RESID 589 (F): H 9.476 9.476 9.351 0.125 RESID 590 (K): N 121.653 121.653 126.764 -5.111 RESID 590 (K): C 176.871 176.871 176.929 -0.058 RESID 590 (K): CA 55.738 55.738 54.997 0.741 RESID 590 (K): CB 33.296 33.296 33.304 -0.008 RESID 590 (K): H 9.276 9.276 8.409 0.867 RESID 591 (N): N 120.637 120.637 126.397 -5.760 RESID 591 (N): HA 4.721 4.721 4.219 0.502 RESID 591 (N): C 176.269 176.269 175.759 0.510 RESID 591 (N): CA 56.270 56.270 56.868 -0.598 RESID 591 (N): CB 40.229 40.229 37.741 2.488 RESID 591 (N): H 8.354 8.354 8.831 -0.477 RESID 592 (D): N 118.670 118.670 122.442 -3.772 RESID 592 (D): HA 4.482 4.482 4.704 -0.222 RESID 592 (D): C 175.204 175.204 178.028 -2.824 RESID 592 (D): CA 57.692 57.692 55.848 1.844 RESID 592 (D): CB 40.237 40.237 41.198 -0.961 RESID 592 (D): H 9.453 9.453 8.292 1.161 RESID 593 (E): N 120.467 120.467 118.810 1.657 RESID 593 (E): HA 4.679 4.679 4.206 0.473 RESID 593 (E): C 178.504 178.504 177.075 1.429 RESID 593 (E): CA 57.324 57.324 57.057 0.267 RESID 593 (E): CB 31.216 31.216 28.596 2.620 RESID 593 (E): H 8.265 8.265 8.013 0.252 RESID 594 (T): N 111.250 111.250 115.703 -4.453 RESID 594 (T): HA 4.895 4.895 4.469 0.426 RESID 594 (T): C 173.546 173.546 173.758 -0.212 RESID 594 (T): CA 62.349 62.349 64.572 -2.223 RESID 594 (T): CB 70.566 70.566 69.081 1.485 RESID 594 (T): H 8.849 8.849 7.774 1.075 RESID 595 (V): N 119.885 119.885 120.186 -0.301 RESID 595 (V): HA 5.473 5.473 4.761 0.712 RESID 595 (V): C 174.332 174.332 174.577 -0.245 RESID 595 (V): CA 61.526 61.526 61.505 0.021 RESID 595 (V): CB 35.050 35.050 32.520 2.530 RESID 595 (V): H 7.606 7.606 7.394 0.212 RESID 596 (K): N 125.638 125.638 127.934 -2.296 RESID 596 (K): HA 4.633 4.633 4.699 -0.066 RESID 596 (K): C 174.742 174.742 174.053 0.689 RESID 596 (K): CA 53.347 53.347 54.112 -0.765 RESID 596 (K): CB 37.385 37.385 36.515 0.870 RESID 596 (K): H 8.481 8.481 8.941 -0.460 RESID 597 (T): N 110.601 110.601 112.617 -2.016 RESID 597 (T): HA 5.306 5.306 5.248 0.058 RESID 597 (T): C 173.730 173.730 173.530 0.200 RESID 597 (T): CA 60.180 60.180 60.279 -0.099 RESID 597 (T): CB 71.976 71.976 71.804 0.172 RESID 597 (T): H 7.941 7.941 8.042 -0.101 RESID 598 (I): N 122.366 122.366 123.318 -0.952 RESID 598 (I): HA 3.787 3.787 3.889 -0.102 RESID 598 (I): C 174.183 174.183 174.471 -0.288 RESID 598 (I): CA 60.706 60.706 59.911 0.795 RESID 598 (I): CB 41.595 41.595 40.546 1.049 RESID 598 (I): H 8.779 8.779 8.792 -0.013 RESID 599 (R): N 125.661 125.661 126.922 -1.261 RESID 599 (R): HA 5.421 5.421 5.460 -0.039 RESID 599 (R): C 175.780 175.780 175.300 0.480 RESID 599 (R): CA 54.413 54.413 54.550 -0.138 RESID 599 (R): CB 32.629 32.629 33.179 -0.550 RESID 599 (R): H 8.086 8.086 8.312 -0.226 RESID 600 (V): N 121.446 121.446 119.589 1.857 RESID 600 (V): HA 4.686 4.686 4.466 0.220 RESID 600 (V): C 174.641 174.641 173.870 0.771 RESID 600 (V): CA 60.556 60.556 59.714 0.842 RESID 600 (V): CB 36.179 36.179 35.971 0.208 RESID 600 (V): H 8.438 8.438 8.661 -0.223 RESID 601 (K): N 129.467 129.467 127.764 1.703 RESID 601 (K): HA 4.594 4.594 4.896 -0.302 RESID 601 (K): C 174.488 174.488 175.401 -0.913 RESID 601 (K): CA 56.530 56.530 55.094 1.435 RESID 601 (K): CB 33.186 33.186 34.005 -0.819 RESID 601 (K): H 9.522 9.522 8.619 0.903 RESID 602 (I): N 128.157 128.157 126.947 1.210 RESID 602 (I): HA 4.307 4.307 4.290 0.017 RESID 602 (I): C 176.545 176.545 175.269 1.276 RESID 602 (I): CA 58.680 58.680 59.005 -0.325 RESID 602 (I): CB 37.293 37.293 37.640 -0.347 RESID 602 (I): H 8.358 8.358 8.743 -0.385 RESID 603 (V): N 130.657 130.657 126.103 4.554 RESID 603 (V): HA 3.880 3.880 4.122 -0.242 RESID 603 (V): CA 63.148 63.148 61.699 1.449 RESID 603 (V): CB 32.598 32.598 32.929 -0.331 RESID 603 (V): H 7.872 7.872 8.158 -0.286 RESID 604 (D): N 128.412 128.412 124.999 3.413 RESID 604 (D): HA 4.847 4.847 4.718 0.129 RESID 604 (D): CA 52.989 52.989 53.319 -0.330 RESID 604 (D): CB 40.805 40.805 42.288 -1.483 RESID 604 (D): H 8.756 8.756 8.389 0.367 RESID 611 (Q): N 118.441 118.441 122.291 -3.850 RESID 611 (Q): HA 4.395 4.395 4.334 0.061 RESID 611 (Q): CA 57.887 57.887 57.202 0.685 RESID 611 (Q): CB 29.486 29.486 29.297 0.189 RESID 611 (Q): H 8.153 8.153 8.486 -0.333 RESID 612 (E): N 123.091 123.091 124.687 -1.596 RESID 612 (E): HA 4.676 4.676 4.673 0.003 RESID 612 (E): C 174.635 174.635 174.688 -0.053 RESID 612 (E): CA 54.730 54.730 54.625 0.105 RESID 612 (E): CB 35.671 35.671 33.587 2.084 RESID 612 (E): H 7.741 7.741 8.539 -0.798 RESID 613 (N): N 116.331 116.331 118.390 -2.059 RESID 613 (N): HA 6.169 6.169 5.504 0.665 RESID 613 (N): C 174.069 174.069 173.287 0.782 RESID 613 (N): CA 50.206 50.206 52.795 -2.589 RESID 613 (N): CB 42.024 42.024 42.484 -0.460 RESID 613 (N): H 8.548 8.548 9.069 -0.521 RESID 614 (F): N 116.925 116.925 117.601 -0.676 RESID 614 (F): HA 4.479 4.479 4.687 -0.208 RESID 614 (F): C 170.555 170.555 172.315 -1.760 RESID 614 (F): CA 56.790 56.790 56.326 0.464 RESID 614 (F): CB 40.697 40.697 41.589 -0.892 RESID 614 (F): H 8.598 8.598 8.466 0.132 RESID 615 (F): N 115.300 115.300 113.333 1.967 RESID 615 (F): HA 5.791 5.791 5.457 0.334 RESID 615 (F): C 175.558 175.558 174.115 1.443 RESID 615 (F): CA 55.320 55.320 55.644 -0.324 RESID 615 (F): CB 43.092 43.092 42.569 0.523 RESID 615 (F): H 9.388 9.388 8.754 0.634 RESID 616 (I): N 119.503 119.503 119.403 0.100 RESID 616 (I): HA 4.714 4.714 5.144 -0.430 RESID 616 (I): C 173.969 173.969 174.730 -0.761 RESID 616 (I): CA 61.377 61.377 60.348 1.029 RESID 616 (I): CB 39.034 39.034 41.397 -2.363 RESID 616 (I): H 9.149 9.149 8.212 0.937 RESID 617 (A): N 129.111 129.111 129.475 -0.364 RESID 617 (A): HA 5.202 5.202 5.304 -0.102 RESID 617 (A): C 177.331 177.331 176.577 0.754 RESID 617 (A): CA 51.188 51.188 49.699 1.490 RESID 617 (A): CB 21.703 21.703 22.062 -0.359 RESID 617 (A): H 9.404 9.404 8.504 0.900 RESID 618 (L): N 121.556 121.556 122.058 -0.502 RESID 618 (L): HA 5.166 5.166 4.711 0.455 RESID 618 (L): C 177.673 177.673 178.334 -0.661 RESID 618 (L): CA 54.179 54.179 54.248 -0.069 RESID 618 (L): CB 42.634 42.634 40.881 1.753 RESID 618 (L): H 8.062 8.062 7.963 0.099 RESID 619 (G): N 110.294 110.294 111.241 -0.947 RESID 619 (G): C 171.055 171.055 173.860 -2.805 RESID 619 (G): CA 43.099 43.099 45.768 -2.669 RESID 619 (G): H 8.552 8.552 8.703 -0.151 RESID 620 (E): N 116.697 116.697 118.743 -2.046 RESID 620 (E): HA 4.305 4.305 4.620 -0.315 RESID 620 (E): CA 54.652 54.652 53.507 1.145 RESID 620 (E): CB 29.986 29.986 32.614 -2.627 RESID 620 (E): H 7.838 7.838 8.054 -0.216 RESID 621 (P): HA 4.591 4.591 4.366 0.225 RESID 621 (P): C 175.934 175.934 175.731 0.203 RESID 621 (P): CA 62.137 62.137 62.730 -0.593 RESID 621 (P): CB 33.017 33.017 32.208 0.809 RESID 622 (K): N 121.759 121.759 124.025 -2.266 RESID 622 (K): HA 4.661 4.661 4.729 -0.068 RESID 622 (K): CA 54.880 54.880 54.994 -0.114 RESID 622 (K): CB 34.923 34.923 36.019 -1.096 RESID 622 (K): H 9.062 9.062 9.031 0.031 RESID 623 (W): N 128.407 128.407 127.031 1.376 RESID 623 (W): HA 5.113 5.113 4.820 0.293 RESID 623 (W): CA 54.687 54.687 56.258 -1.571 RESID 623 (W): CB 30.678 30.678 29.831 0.848 RESID 623 (W): H 9.291 9.291 9.003 0.288 RESID 624 (M): N 125.886 125.886 126.486 -0.600 RESID 624 (M): HA 4.694 4.694 4.571 0.123 RESID 624 (M): CA 54.868 54.868 54.328 0.540 RESID 624 (M): CB 31.452 31.452 33.034 -1.582 RESID 624 (M): H 8.753 8.753 8.224 0.529 RESID 625 (E): N 119.478 119.478 124.973 -5.495 RESID 625 (E): HA 4.220 4.220 4.321 -0.101 RESID 625 (E): CA 56.041 56.041 56.079 -0.038 RESID 625 (E): CB 30.733 30.733 30.942 -0.209 RESID 625 (E): H 7.328 7.328 8.274 -0.946 RESID 626 (R): HA 3.962 3.962 4.090 -0.128 RESID 626 (R): C 176.645 176.645 176.412 0.233 RESID 626 (R): CA 56.462 56.462 56.188 0.274 RESID 626 (R): CB 30.638 30.638 29.414 1.224 RESID 627 (G): N 108.692 108.692 110.493 -1.801 RESID 627 (G): C 174.095 174.095 174.938 -0.843 RESID 627 (G): CA 45.483 45.483 45.708 -0.225 RESID 627 (G): H 8.374 8.374 8.084 0.290 RESID 628 (I): N 118.767 118.767 119.090 -0.323 RESID 628 (I): HA 4.235 4.235 4.043 0.192 RESID 628 (I): C 176.136 176.136 175.467 0.669 RESID 628 (I): CA 60.878 60.878 62.309 -1.431 RESID 628 (I): CB 39.271 39.271 38.980 0.291 RESID 628 (I): H 7.798 7.798 7.827 -0.029 RESID 629 (S): N 119.432 119.432 122.587 -3.155 RESID 629 (S): HA 4.453 4.453 4.563 -0.110 RESID 629 (S): C 174.236 174.236 173.645 0.591 RESID 629 (S): CA 58.393 58.393 56.957 1.436 RESID 629 (S): CB 63.776 63.776 65.263 -1.487 RESID 629 (S): H 8.338 8.338 8.143 0.195 RESID 630 (E): N 123.280 123.280 121.958 1.322 RESID 630 (E): HA 4.349 4.349 4.374 -0.025 RESID 630 (E): C 176.323 176.323 176.424 -0.101 RESID 630 (E): CA 56.538 56.538 56.782 -0.244 RESID 630 (E): CB 30.468 30.468 29.939 0.529 RESID 630 (E): H 8.411 8.411 8.436 -0.025 RESID 631 (V): N 121.838 121.838 123.907 -2.069 RESID 631 (V): HA 4.203 4.203 4.488 -0.285 RESID 631 (V): C 176.411 176.411 175.908 0.503 RESID 631 (V): CA 62.509 62.509 60.813 1.696 RESID 631 (V): CB 32.679 32.679 33.953 -1.274 RESID 631 (V): H 8.203 8.203 8.066 0.137 RESID 632 (T): N 116.733 116.733 121.005 -4.272 RESID 632 (T): C 174.523 174.523 175.499 -0.976 RESID 632 (T): CA 61.638 61.638 63.572 -1.934 RESID 632 (T): CB 70.035 70.035 68.872 1.163 RESID 632 (T): H 8.286 8.286 8.722 -0.436 RESID 633 (D): N 121.548 121.548 123.031 -1.483 RESID 633 (D): HA 4.610 4.610 4.557 0.053 RESID 633 (D): C 175.472 175.472 176.750 -1.278 RESID 633 (D): CA 54.370 54.370 55.603 -1.233 RESID 633 (D): CB 40.856 40.856 39.987 0.869 RESID 633 (D): H 8.355 8.355 8.695 -0.340 RESID 634 (R): N 118.365 118.365 120.322 -1.957 RESID 634 (R): HA 4.420 4.420 4.320 0.100 RESID 634 (R): C 175.259 175.259 175.497 -0.238 RESID 634 (R): CA 55.504 55.504 55.599 -0.095 RESID 634 (R): CB 31.159 31.159 29.024 2.135 RESID 634 (R): H 7.767 7.767 7.830 -0.063 RESID 635 (K): N 121.629 121.629 122.266 -0.637 RESID 635 (K): HA 4.328 4.328 4.317 0.011 RESID 635 (K): C 176.757 176.757 175.674 1.083 RESID 635 (K): CA 56.207 56.207 56.845 -0.638 RESID 635 (K): CB 32.705 32.705 32.804 -0.099 RESID 635 (K): H 8.315 8.315 7.950 0.365 RESID 636 (L): N 124.700 124.700 125.460 -0.760 RESID 636 (L): HA 4.526 4.526 4.659 -0.133 RESID 636 (L): C 178.439 178.439 176.205 2.234 RESID 636 (L): CA 55.062 55.062 52.829 2.233 RESID 636 (L): CB 42.534 42.534 45.417 -2.883 RESID 636 (L): H 8.367 8.367 8.419 -0.052 RESID 637 (T): N 114.124 114.124 114.912 -0.788 RESID 637 (T): HA 4.453 4.453 4.367 0.086 RESID 637 (T): C 175.386 175.386 175.601 -0.215 RESID 637 (T): CA 61.340 61.340 61.339 0.001 RESID 637 (T): CB 70.821 70.821 69.707 1.114 RESID 637 (T): H 8.790 8.790 8.064 0.726 RESID 638 (V): N 120.499 120.499 120.624 -0.125 RESID 638 (V): HA 3.974 3.974 3.955 0.019 RESID 638 (V): C 178.076 178.076 177.016 1.060 RESID 638 (V): CA 65.198 65.198 64.874 0.324 RESID 638 (V): CB 32.024 32.024 31.702 0.322 RESID 638 (V): H 8.434 8.434 8.680 -0.246 RESID 639 (E): N 120.927 120.927 120.429 0.498 RESID 639 (E): HA 4.177 4.177 4.156 0.021 RESID 639 (E): C 179.289 179.289 178.639 0.650 RESID 639 (E): CA 59.355 59.355 59.817 -0.462 RESID 639 (E): CB 29.356 29.356 28.902 0.454 RESID 639 (E): H 8.605 8.605 8.407 0.198 RESID 640 (E): N 121.569 121.569 119.022 2.547 RESID 640 (E): HA 4.087 4.087 4.132 -0.045 RESID 640 (E): C 179.220 179.220 179.388 -0.168 RESID 640 (E): CA 58.880 58.880 59.111 -0.231 RESID 640 (E): CB 30.705 30.705 28.840 1.865 RESID 640 (E): H 8.030 8.030 8.647 -0.617 RESID 641 (E): N 121.178 121.178 119.081 2.097 RESID 641 (E): HA 4.038 4.038 4.027 0.011 RESID 641 (E): C 179.216 179.216 178.385 0.831 RESID 641 (E): CA 59.503 59.503 59.875 -0.372 RESID 641 (E): CB 29.494 29.494 29.656 -0.162 RESID 641 (E): H 8.704 8.704 8.249 0.455 RESID 642 (E): N 120.728 120.728 117.187 3.541 RESID 642 (E): HA 4.193 4.193 4.275 -0.082 RESID 642 (E): C 178.111 178.111 178.686 -0.575 RESID 642 (E): CA 58.929 58.929 58.495 0.434 RESID 642 (E): CB 29.366 29.366 29.450 -0.083 RESID 642 (E): H 8.115 8.115 7.691 0.424 RESID 643 (A): N 121.287 121.287 123.051 -1.764 RESID 643 (A): HA 4.078 4.078 4.081 -0.003 RESID 643 (A): C 180.406 180.406 179.782 0.624 RESID 643 (A): CA 54.985 54.985 55.197 -0.212 RESID 643 (A): CB 18.126 18.126 18.369 -0.243 RESID 643 (A): H 7.934 7.934 8.389 -0.455 RESID 644 (K): N 119.267 119.267 118.775 0.492 RESID 644 (K): HA 4.077 4.077 4.137 -0.060 RESID 644 (K): C 177.962 177.962 178.512 -0.550 RESID 644 (K): CA 59.112 59.112 58.408 0.704 RESID 644 (K): CB 32.615 32.615 32.287 0.328 RESID 644 (K): H 7.976 7.976 7.984 -0.008 RESID 645 (R): N 119.852 119.852 120.517 -0.665 RESID 645 (R): HA 4.144 4.144 4.066 0.078 RESID 645 (R): C 179.120 179.120 178.756 0.364 RESID 645 (R): CA 59.061 59.061 59.601 -0.540 RESID 645 (R): CB 30.373 30.373 30.092 0.281 RESID 645 (R): H 7.858 7.858 7.488 0.370 RESID 646 (I): N 119.154 119.154 118.610 0.544 RESID 646 (I): HA 3.852 3.852 3.632 0.220 RESID 646 (I): C 178.465 178.465 177.466 0.999 RESID 646 (I): CA 63.897 63.897 65.526 -1.629 RESID 646 (I): CB 38.099 38.099 37.863 0.236 RESID 646 (I): H 8.062 8.062 8.530 -0.468 RESID 647 (A): N 123.362 123.362 121.308 2.054 RESID 647 (A): HA 4.250 4.250 3.497 0.753 RESID 647 (A): C 179.661 179.661 178.798 0.863 RESID 647 (A): CA 54.612 54.612 54.329 0.283 RESID 647 (A): CB 18.442 18.442 18.472 -0.030 RESID 647 (A): H 7.982 7.982 7.482 0.500 RESID 648 (E): N 116.558 116.558 117.126 -0.568 RESID 648 (E): HA 4.255 4.255 4.204 0.051 RESID 648 (E): C 178.120 178.120 179.403 -1.283 RESID 648 (E): CA 58.045 58.045 58.480 -0.435 RESID 648 (E): CB 29.968 29.968 29.574 0.394 RESID 648 (E): H 8.003 8.003 7.948 0.055 RESID 649 (M): N 118.063 118.063 118.116 -0.053 RESID 649 (M): HA 4.341 4.341 4.255 0.086 RESID 649 (M): C 177.201 177.201 177.743 -0.542 RESID 649 (M): CA 57.171 57.171 58.646 -1.475 RESID 649 (M): CB 32.859 32.859 33.355 -0.496 RESID 649 (M): H 7.891 7.891 8.207 -0.316 RESID 650 (G): N 108.539 108.539 105.374 3.165 RESID 650 (G): C 171.582 171.582 173.942 -2.360 RESID 650 (G): CA 45.352 45.352 45.576 -0.224 RESID 650 (G): H 8.101 8.101 7.900 0.201 RESID 651 (K): N 118.050 118.050 120.338 -2.288 RESID 651 (K): HA 3.474 3.474 4.240 -0.766 RESID 651 (K): CA 54.441 54.441 55.231 -0.790 RESID 651 (K): CB 31.510 31.510 32.317 -0.807 RESID 651 (K): H 6.851 6.851 8.049 -1.198 RESID 652 (P): HA 5.201 5.201 4.535 0.666 RESID 652 (P): C 176.376 176.376 176.391 -0.015 RESID 652 (P): CA 62.151 62.151 62.302 -0.151 RESID 652 (P): CB 32.731 32.731 32.661 0.070 RESID 653 (V): N 111.326 111.326 113.234 -1.908 RESID 653 (V): HA 4.733 4.733 4.570 0.163 RESID 653 (V): C 175.388 175.388 174.949 0.439 RESID 653 (V): CA 59.019 59.019 59.648 -0.629 RESID 653 (V): CB 37.544 37.544 34.856 2.688 RESID 653 (V): H 8.045 8.045 7.888 0.157 RESID 654 (L): N 120.185 120.185 121.573 -1.388 RESID 654 (L): HA 5.003 5.003 4.633 0.370 RESID 654 (L): C 178.278 178.278 177.149 1.129 RESID 654 (L): CA 54.433 54.433 55.261 -0.829 RESID 654 (L): CB 43.171 43.171 42.179 0.992 RESID 654 (L): H 8.688 8.688 8.489 0.199 RESID 655 (G): N 108.421 108.421 108.468 -0.047 RESID 655 (G): C 174.170 174.170 174.315 -0.145 RESID 655 (G): CA 44.245 44.245 44.858 -0.613 RESID 655 (G): H 8.834 8.834 8.244 0.590 RESID 656 (E): N 120.940 120.940 119.317 1.623 RESID 656 (E): HA 3.728 3.728 4.269 -0.541 RESID 656 (E): C 176.258 176.258 176.887 -0.629 RESID 656 (E): CA 59.290 59.290 58.631 0.659 RESID 656 (E): CB 30.295 30.295 30.103 0.192 RESID 656 (E): H 8.744 8.744 8.683 0.061 RESID 657 (H): N 112.244 112.244 111.808 0.436 RESID 657 (H): HA 5.674 5.674 4.952 0.722 RESID 657 (H): CA 51.066 51.066 52.655 -1.589 RESID 657 (H): CB 29.065 29.065 29.557 -0.492 RESID 657 (H): H 8.096 8.096 8.011 0.085 RESID 658 (P): HA 4.684 4.684 4.064 0.620 RESID 658 (P): C 174.343 174.343 174.908 -0.565 RESID 658 (P): CA 64.076 64.076 62.610 1.466 RESID 658 (P): CB 33.586 33.586 30.580 3.006 RESID 659 (K): N 120.271 120.271 117.105 3.166 RESID 659 (K): HA 5.418 5.418 4.862 0.556 RESID 659 (K): C 173.164 173.164 174.307 -1.143 RESID 659 (K): CA 55.458 55.458 55.235 0.223 RESID 659 (K): CB 35.868 35.868 36.584 -0.716 RESID 659 (K): H 7.689 7.689 7.287 0.402 RESID 660 (L): N 131.198 131.198 123.101 8.097 RESID 660 (L): HA 4.434 4.434 4.851 -0.417 RESID 660 (L): C 174.531 174.531 174.168 0.363 RESID 660 (L): CA 53.283 53.283 54.018 -0.735 RESID 660 (L): CB 44.075 44.075 46.198 -2.123 RESID 660 (L): H 8.955 8.955 8.614 0.341 RESID 661 (E): N 129.180 129.180 126.701 2.479 RESID 661 (E): HA 4.135 4.135 5.009 -0.874 RESID 661 (E): C 173.054 173.054 174.779 -1.725 RESID 661 (E): CA 55.017 55.017 55.707 -0.690 RESID 661 (E): CB 30.913 30.913 32.022 -1.109 RESID 661 (E): H 8.716 8.716 8.673 0.043 RESID 662 (V): N 129.019 129.019 123.685 5.334 RESID 662 (V): HA 3.987 3.987 5.121 -1.134 RESID 662 (V): C 174.338 174.338 173.687 0.651 RESID 662 (V): CA 60.341 60.341 58.838 1.503 RESID 662 (V): CB 31.242 31.242 34.674 -3.432 RESID 662 (V): H 8.595 8.595 8.978 -0.383 RESID 663 (I): N 126.055 126.055 126.535 -0.480 RESID 663 (I): HA 4.329 4.329 4.572 -0.243 RESID 663 (I): C 175.230 175.230 175.042 0.188 RESID 663 (I): CA 59.644 59.644 59.047 0.597 RESID 663 (I): CB 38.628 38.628 40.458 -1.830 RESID 663 (I): H 8.497 8.497 8.184 0.313 RESID 664 (I): N 127.054 127.054 127.758 -0.704 RESID 664 (I): HA 4.337 4.337 4.721 -0.384 RESID 664 (I): CA 61.068 61.068 61.904 -0.836 RESID 664 (I): CB 38.990 38.990 37.914 1.076 RESID 664 (I): H 9.081 9.081 9.008 0.073 RESID 670 (F): HA 4.542 4.542 4.715 -0.173 RESID 670 (F): C 175.319 175.319 175.270 0.049 RESID 670 (F): CA 57.841 57.841 57.148 0.693 RESID 670 (F): CB 39.670 39.670 39.403 0.267 RESID 671 (K): N 123.906 123.906 121.656 2.250 RESID 671 (K): HA 4.322 4.322 4.094 0.228 RESID 671 (K): C 175.912 175.912 176.671 -0.759 RESID 671 (K): CA 55.951 55.951 57.575 -1.624 RESID 671 (K): CB 33.449 33.449 32.583 0.867 RESID 671 (K): H 8.068 8.068 8.119 -0.051 RESID 672 (S): N 117.458 117.458 113.203 4.255 RESID 672 (S): HA 4.454 4.454 4.626 -0.172 RESID 672 (S): C 174.757 174.757 173.959 0.798 RESID 672 (S): CA 58.328 58.328 57.814 0.514 RESID 672 (S): CB 63.949 63.949 64.815 -0.866 RESID 672 (S): H 8.306 8.306 8.247 0.059 RESID 673 (T): N 115.639 115.639 114.170 1.469 RESID 673 (T): HA 4.950 4.950 4.298 0.652 RESID 673 (T): C 174.420 174.420 173.488 0.932 RESID 673 (T): CA 61.652 61.652 62.535 -0.883 RESID 673 (T): CB 69.937 69.937 69.860 0.077 RESID 673 (T): H 8.113 8.113 8.611 -0.498 RESID 674 (V): N 120.957 120.957 120.014 0.943 RESID 674 (V): HA 4.225 4.225 4.506 -0.281 RESID 674 (V): C 174.979 174.979 174.794 0.185 RESID 674 (V): CA 62.169 62.169 60.778 1.391 RESID 674 (V): CB 32.937 32.937 33.861 -0.924 RESID 674 (V): H 8.087 8.087 7.492 0.595 N HA C CA CB H RESID 530 (G): -1.737 ----- -2.174 0.771 ----- -0.327 RESID 531 (I): 1.064 0.411 2.433 -2.101 -0.733 0.040 RESID 532 (F): 0.275 -0.137 0.508 1.021 -1.220 0.381 RESID 533 (T): 1.970 0.021 -0.529 -1.070 -0.147 0.058 RESID 534 (F): 3.074 0.005 1.969 5.676 -0.352 0.149 RESID 535 (E): -0.133 -0.013 ----- -0.215 0.780 1.842 RESID 536 (C): -1.869 -0.887 ----- -2.135 11.366 -0.309 RESID 537 (D): -5.694 -0.005 ----- 0.438 0.492 -0.912 RESID 538 (T): 1.027 0.417 ----- -0.251 1.124 -0.481 RESID 539 (I): 0.088 -0.017 ----- 0.134 0.482 -0.152 RESID 540 (H): 0.666 -0.177 ----- -0.386 -1.610 0.033 RESID 541 (V): -4.157 -0.067 -1.200 -0.992 1.195 0.502 RESID 542 (S): 1.247 -0.385 1.143 -0.167 -2.059 -0.193 RESID 543 (E): 2.428 -0.205 -2.795 -1.161 0.841 -0.322 RESID 544 (S): -5.475 0.056 -0.350 -2.126 1.134 -0.407 RESID 545 (I): 1.209 0.061 -2.709 0.442 0.991 -0.122 RESID 546 (G): 4.445 ----- -0.791 -0.265 ----- 0.235 RESID 547 (V): 3.671 -0.545 -0.409 0.232 -0.725 -0.026 RESID 548 (M): 0.964 -0.285 -1.145 -0.175 0.040 0.231 RESID 549 (E): 2.091 -0.098 0.332 0.394 -0.901 0.176 RESID 550 (V): -2.912 0.418 -0.186 -0.293 0.810 0.039 RESID 551 (K): -5.934 0.004 0.347 1.082 1.544 0.090 RESID 552 (V): -3.416 -0.728 -0.657 1.146 0.049 -0.040 RESID 553 (L): -1.713 -0.258 -1.403 1.300 -0.263 -0.409 RESID 554 (R): 3.263 -1.194 -0.095 -0.303 0.700 -0.037 RESID 555 (T): 1.959 0.453 -1.628 -1.841 1.338 0.544 RESID 556 (S): -5.021 -0.559 -1.331 2.155 ----- 0.084 RESID 557 (G): -0.490 ----- -1.927 1.362 ----- -0.233 RESID 558 (A): -1.320 0.364 -0.578 -2.384 1.340 0.736 RESID 559 (R): -6.036 -0.184 0.589 2.017 -1.119 0.008 RESID 560 (G): 0.897 ----- 0.055 -0.042 ----- 0.486 RESID 561 (T): -1.447 0.293 0.794 -0.584 -1.175 0.300 RESID 562 (V): 2.620 -0.048 0.151 -0.582 0.664 0.070 RESID 563 (I): -0.491 0.147 1.494 -0.816 -1.839 -0.427 RESID 564 (V): 0.752 -0.202 ----- 0.667 0.839 0.298 RESID 565 (P): ----- -0.205 -1.016 -0.034 0.895 ----- RESID 566 (F): 0.708 0.186 0.465 0.822 0.816 -0.008 RESID 567 (R): -0.622 0.233 0.182 0.214 0.330 0.007 RESID 568 (T): -6.275 0.850 1.121 -2.729 1.633 -0.453 RESID 569 (V): -5.744 0.089 1.402 1.183 3.332 -0.018 RESID 570 (E): -1.663 0.238 1.230 2.684 0.954 0.254 RESID 571 (G): 0.709 ----- 0.802 0.768 ----- -0.669 RESID 572 (T): 1.779 -0.249 4.162 2.393 0.768 0.906 RESID 573 (A): -3.578 0.050 0.562 -0.922 -1.896 1.116 RESID 574 (K): 1.115 0.120 -0.830 -1.759 0.878 0.933 RESID 575 (G): 5.029 ----- 2.234 -1.712 ----- 1.350 RESID 576 (G): 2.198 ----- 0.883 0.702 ----- 0.973 RESID 577 (G): -5.573 ----- -0.675 -0.063 ----- 0.185 RESID 578 (E): 0.988 -0.084 -0.917 0.281 -1.692 -0.213 RESID 579 (D): -4.807 0.948 1.416 -0.433 1.662 0.464 RESID 580 (F): 5.322 -0.102 -0.063 1.620 -0.728 0.898 RESID 581 (E): 0.114 -0.529 -0.967 -0.175 -1.362 -0.386 RESID 582 (D): -0.917 -0.112 -0.134 0.969 0.291 -0.057 RESID 583 (A): -6.226 0.407 -1.751 0.457 2.612 0.227 RESID 584 (Y): -2.213 -0.076 0.417 -0.115 -0.508 0.263 RESID 585 (G): -0.091 ----- 0.193 0.475 ----- 0.024 RESID 586 (E): -0.144 -0.038 -0.312 0.100 -0.066 0.113 RESID 587 (L): 0.668 -0.132 -0.669 -0.351 0.022 0.278 RESID 588 (E): 0.190 0.379 -0.560 -1.024 0.906 -0.058 RESID 589 (F): 3.283 -0.253 0.348 -0.364 -1.176 0.125 RESID 590 (K): -5.111 ----- -0.058 0.741 -0.008 0.867 RESID 591 (N): -5.760 0.502 0.510 -0.598 2.488 -0.477 RESID 592 (D): -3.772 -0.222 -2.824 1.844 -0.961 1.161 RESID 593 (E): 1.657 0.473 1.429 0.267 2.620 0.252 RESID 594 (T): -4.453 0.426 -0.212 -2.223 1.485 1.075 RESID 595 (V): -0.301 0.712 -0.245 0.021 2.530 0.212 RESID 596 (K): -2.296 -0.066 0.689 -0.765 0.870 -0.460 RESID 597 (T): -2.016 0.058 0.200 -0.099 0.172 -0.101 RESID 598 (I): -0.952 -0.102 -0.288 0.795 1.049 -0.013 RESID 599 (R): -1.261 -0.039 0.480 -0.138 -0.550 -0.226 RESID 600 (V): 1.857 0.220 0.771 0.842 0.208 -0.223 RESID 601 (K): 1.703 -0.302 -0.913 1.435 -0.819 0.903 RESID 602 (I): 1.210 0.017 1.276 -0.325 -0.347 -0.385 RESID 603 (V): 4.554 -0.242 ----- 1.449 -0.331 -0.286 RESID 604 (D): 3.413 0.129 ----- -0.330 -1.483 0.367 RESID 611 (Q): -3.850 0.061 ----- 0.685 0.189 -0.333 RESID 612 (E): -1.596 0.003 -0.053 0.105 2.084 -0.798 RESID 613 (N): -2.059 0.665 0.782 -2.589 -0.460 -0.521 RESID 614 (F): -0.676 -0.208 -1.760 0.464 -0.892 0.132 RESID 615 (F): 1.967 0.334 1.443 -0.324 0.523 0.634 RESID 616 (I): 0.100 -0.430 -0.761 1.029 -2.363 0.937 RESID 617 (A): -0.364 -0.102 0.754 1.490 -0.359 0.900 RESID 618 (L): -0.502 0.455 -0.661 -0.069 1.753 0.099 RESID 619 (G): -0.947 ----- -2.805 -2.669 ----- -0.151 RESID 620 (E): -2.046 -0.315 ----- 1.145 -2.627 -0.216 RESID 621 (P): ----- 0.225 0.203 -0.593 0.809 ----- RESID 622 (K): -2.266 -0.068 ----- -0.114 -1.096 0.031 RESID 623 (W): 1.376 0.293 ----- -1.571 0.848 0.288 RESID 624 (M): -0.600 0.123 ----- 0.540 -1.582 0.529 RESID 625 (E): -5.495 -0.101 ----- -0.038 -0.209 -0.946 RESID 626 (R): ----- -0.128 0.233 0.274 1.224 ----- RESID 627 (G): -1.801 ----- -0.843 -0.225 ----- 0.290 RESID 628 (I): -0.323 0.192 0.669 -1.431 0.291 -0.029 RESID 629 (S): -3.155 -0.110 0.591 1.436 -1.487 0.195 RESID 630 (E): 1.322 -0.025 -0.101 -0.244 0.529 -0.025 RESID 631 (V): -2.069 -0.285 0.503 1.696 -1.274 0.137 RESID 632 (T): -4.272 ----- -0.976 -1.934 1.163 -0.436 RESID 633 (D): -1.483 0.053 -1.278 -1.233 0.869 -0.340 RESID 634 (R): -1.957 0.100 -0.238 -0.095 2.135 -0.063 RESID 635 (K): -0.637 0.011 1.083 -0.638 -0.099 0.365 RESID 636 (L): -0.760 -0.133 2.234 2.233 -2.883 -0.052 RESID 637 (T): -0.788 0.086 -0.215 0.001 1.114 0.726 RESID 638 (V): -0.125 0.019 1.060 0.324 0.322 -0.246 RESID 639 (E): 0.498 0.021 0.650 -0.462 0.454 0.198 RESID 640 (E): 2.547 -0.045 -0.168 -0.231 1.865 -0.617 RESID 641 (E): 2.097 0.011 0.831 -0.372 -0.162 0.455 RESID 642 (E): 3.541 -0.082 -0.575 0.434 -0.083 0.424 RESID 643 (A): -1.764 -0.003 0.624 -0.212 -0.243 -0.455 RESID 644 (K): 0.492 -0.060 -0.550 0.704 0.328 -0.008 RESID 645 (R): -0.665 0.078 0.364 -0.540 0.281 0.370 RESID 646 (I): 0.544 0.220 0.999 -1.629 0.236 -0.468 RESID 647 (A): 2.054 0.753 0.863 0.283 -0.030 0.500 RESID 648 (E): -0.568 0.051 -1.283 -0.435 0.394 0.055 RESID 649 (M): -0.053 0.086 -0.542 -1.475 -0.496 -0.316 RESID 650 (G): 3.165 ----- -2.360 -0.224 ----- 0.201 RESID 651 (K): -2.288 -0.766 ----- -0.790 -0.807 -1.198 RESID 652 (P): ----- 0.666 -0.015 -0.151 0.070 ----- RESID 653 (V): -1.908 0.163 0.439 -0.629 2.688 0.157 RESID 654 (L): -1.388 0.370 1.129 -0.829 0.992 0.199 RESID 655 (G): -0.047 ----- -0.145 -0.613 ----- 0.590 RESID 656 (E): 1.623 -0.541 -0.629 0.659 0.192 0.061 RESID 657 (H): 0.436 0.722 ----- -1.589 -0.492 0.085 RESID 658 (P): ----- 0.620 -0.565 1.466 3.006 ----- RESID 659 (K): 3.166 0.556 -1.143 0.223 -0.716 0.402 RESID 660 (L): 8.097 -0.417 0.363 -0.735 -2.123 0.341 RESID 661 (E): 2.479 -0.874 -1.725 -0.690 -1.109 0.043 RESID 662 (V): 5.334 -1.134 0.651 1.503 -3.432 -0.383 RESID 663 (I): -0.480 -0.243 0.188 0.597 -1.830 0.313 RESID 664 (I): -0.704 -0.384 ----- -0.836 1.076 0.073 RESID 670 (F): ----- -0.173 0.049 0.693 0.267 ----- RESID 671 (K): 2.250 0.228 -0.759 -1.624 0.867 -0.051 RESID 672 (S): 4.255 -0.172 0.798 0.514 -0.866 0.059 RESID 673 (T): 1.469 0.652 0.932 -0.883 0.077 -0.498 RESID 674 (V): 0.943 -0.281 0.185 1.391 -0.924 0.595 DATA CS_STAT_INFO N RMS: 2.807 ppm Count: 129 Average Difference: 0.313 +/- 2.800 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 146 Average Difference: 0.002 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 116 Average Difference: 0.028 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 135 Average Difference: -0.000 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.636 ppm Count: 121 Average Difference: -0.210 +/- 1.629 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 129 Average Difference: -0.104 +/- 0.479 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 125.210 -0.104 RESID 529 (A): HA 4.490 4.490 4.441 0.049 RESID 529 (A): CA 53.394 53.394 51.503 1.891 RESID 529 (A): CB 19.131 19.131 19.480 -0.349 RESID 529 (A): H 8.245 8.245 7.451 0.794 RESID 530 (G): N 107.513 107.513 107.638 -0.125 RESID 530 (G): C 171.617 171.617 173.336 -1.719 RESID 530 (G): CA 44.529 44.529 43.852 0.677 RESID 530 (G): H 7.365 7.365 7.747 -0.382 RESID 531 (I): N 121.275 121.275 120.088 1.187 RESID 531 (I): HA 4.672 4.672 4.389 0.283 RESID 531 (I): C 177.630 177.630 174.853 2.777 RESID 531 (I): CA 60.320 60.320 61.419 -1.099 RESID 531 (I): CB 37.838 37.838 39.234 -1.396 RESID 531 (I): H 8.100 8.100 7.842 0.258 RESID 532 (F): N 126.918 126.918 125.391 1.527 RESID 532 (F): HA 5.333 5.333 5.433 -0.100 RESID 532 (F): C 175.636 175.636 175.061 0.575 RESID 532 (F): CA 57.659 57.659 56.207 1.452 RESID 532 (F): CB 41.159 41.159 42.551 -1.392 RESID 532 (F): H 8.857 8.857 7.968 0.889 RESID 533 (T): N 117.502 117.502 114.866 2.636 RESID 533 (T): HA 4.521 4.521 4.464 0.057 RESID 533 (T): C 171.776 171.776 172.478 -0.702 RESID 533 (T): CA 60.237 60.237 61.045 -0.808 RESID 533 (T): CB 70.660 70.660 70.394 0.266 RESID 533 (T): H 8.896 8.896 8.814 0.082 RESID 534 (F): N 123.348 123.348 119.628 3.720 RESID 534 (F): HA 5.256 5.256 5.316 -0.060 RESID 534 (F): C 178.264 178.264 177.011 1.253 RESID 534 (F): CA 60.092 60.092 54.569 5.524 RESID 534 (F): CB 40.134 40.134 40.426 -0.292 RESID 534 (F): H 8.700 8.700 8.537 0.163 RESID 535 (E): N 119.865 119.865 120.427 -0.562 RESID 535 (E): HA 4.183 4.183 4.222 -0.039 RESID 535 (E): CA 59.084 59.084 59.919 -0.835 RESID 535 (E): CB 31.337 31.337 30.343 0.994 RESID 535 (E): H 10.409 10.409 8.840 1.569 RESID 536 (C): N 112.803 112.803 113.875 -1.072 RESID 536 (C): HA 4.034 4.034 4.563 -0.529 RESID 536 (C): CA 54.827 54.827 57.754 -2.927 RESID 536 (C): CB 42.197 42.197 30.798 11.399 RESID 536 (C): H 7.573 7.573 7.927 -0.354 RESID 537 (D): N 111.845 111.845 120.086 -8.241 RESID 537 (D): HA 4.854 4.854 5.166 -0.312 RESID 537 (D): CA 55.291 55.291 53.374 1.917 RESID 537 (D): CB 42.321 42.321 41.773 0.548 RESID 537 (D): H 7.842 7.842 8.721 -0.879 RESID 538 (T): N 116.258 116.258 114.022 2.236 RESID 538 (T): HA 5.499 5.499 5.057 0.442 RESID 538 (T): CA 61.435 61.435 61.444 -0.009 RESID 538 (T): CB 72.869 72.869 71.698 1.171 RESID 538 (T): H 7.267 7.267 7.538 -0.271 RESID 539 (I): N 124.508 124.508 121.407 3.101 RESID 539 (I): HA 4.598 4.598 4.610 -0.012 RESID 539 (I): CA 59.533 59.533 59.911 -0.378 RESID 539 (I): CB 42.799 42.799 41.940 0.859 RESID 539 (I): H 8.999 8.999 9.059 -0.060 RESID 540 (H): N 124.190 124.190 123.769 0.421 RESID 540 (H): HA 5.411 5.411 5.662 -0.251 RESID 540 (H): CA 54.368 54.368 54.867 -0.499 RESID 540 (H): CB 30.304 30.304 32.210 -1.906 RESID 540 (H): H 8.448 8.448 8.444 0.004 RESID 541 (V): N 117.397 117.397 120.534 -3.137 RESID 541 (V): HA 4.675 4.675 4.650 0.025 RESID 541 (V): C 173.626 173.626 174.205 -0.579 RESID 541 (V): CA 58.740 58.740 59.804 -1.064 RESID 541 (V): CB 36.067 36.067 34.443 1.625 RESID 541 (V): H 9.251 9.251 9.009 0.242 RESID 542 (S): N 116.666 116.666 114.810 1.856 RESID 542 (S): HA 4.462 4.462 4.820 -0.358 RESID 542 (S): C 176.302 176.302 174.922 1.380 RESID 542 (S): CA 57.219 57.219 56.712 0.507 RESID 542 (S): CB 63.946 63.946 65.428 -1.482 RESID 542 (S): H 8.264 8.264 8.365 -0.101 RESID 543 (E): N 125.811 125.811 122.604 3.207 RESID 543 (E): HA 3.840 3.840 4.005 -0.165 RESID 543 (E): C 175.878 175.878 178.174 -2.296 RESID 543 (E): CA 58.136 58.136 59.275 -1.139 RESID 543 (E): CB 30.006 30.006 28.868 1.138 RESID 543 (E): H 8.699 8.699 8.981 -0.282 RESID 544 (S): N 108.983 108.983 115.285 -6.302 RESID 544 (S): HA 4.362 4.362 4.265 0.097 RESID 544 (S): C 175.049 175.049 175.463 -0.414 RESID 544 (S): CA 57.579 57.579 60.567 -2.988 RESID 544 (S): CB 63.680 63.680 62.270 1.410 RESID 544 (S): H 7.884 7.884 8.466 -0.582 RESID 545 (I): N 121.625 121.625 120.929 0.696 RESID 545 (I): HA 3.970 3.970 3.913 0.057 RESID 545 (I): C 174.330 174.330 176.880 -2.550 RESID 545 (I): CA 63.143 63.143 62.788 0.354 RESID 545 (I): CB 39.126 39.126 38.145 0.981 RESID 545 (I): H 7.560 7.560 7.549 0.011 RESID 546 (G): N 112.886 112.886 108.184 4.702 RESID 546 (G): C 172.439 172.439 172.610 -0.171 RESID 546 (G): CA 46.135 46.135 46.023 0.112 RESID 546 (G): H 8.632 8.632 8.397 0.235 RESID 547 (V): N 125.744 125.744 122.330 3.414 RESID 547 (V): HA 4.495 4.495 4.829 -0.334 RESID 547 (V): C 175.111 175.111 174.114 0.997 RESID 547 (V): CA 61.410 61.410 60.776 0.634 RESID 547 (V): CB 33.597 33.597 34.472 -0.875 RESID 547 (V): H 7.926 7.926 7.744 0.182 RESID 548 (M): N 127.617 127.617 127.605 0.012 RESID 548 (M): HA 4.572 4.572 4.916 -0.344 RESID 548 (M): C 173.606 173.606 174.770 -1.164 RESID 548 (M): CA 54.344 54.344 54.942 -0.598 RESID 548 (M): CB 35.116 35.116 34.583 0.533 RESID 548 (M): H 9.067 9.067 8.974 0.093 RESID 549 (E): N 123.813 123.813 121.339 2.474 RESID 549 (E): HA 5.275 5.275 5.491 -0.216 RESID 549 (E): C 175.567 175.567 175.888 -0.321 RESID 549 (E): CA 55.009 55.009 54.645 0.364 RESID 549 (E): CB 32.791 32.791 33.420 -0.629 RESID 549 (E): H 8.456 8.456 8.301 0.155 RESID 550 (V): N 120.851 120.851 120.621 0.230 RESID 550 (V): HA 4.574 4.574 4.352 0.222 RESID 550 (V): C 174.302 174.302 174.144 0.158 RESID 550 (V): CA 59.507 59.507 59.890 -0.383 RESID 550 (V): CB 35.123 35.123 34.845 0.278 RESID 550 (V): H 8.906 8.906 8.422 0.484 RESID 551 (K): N 121.748 121.748 125.404 -3.656 RESID 551 (K): HA 4.705 4.705 4.759 -0.054 RESID 551 (K): C 175.710 175.710 175.714 -0.004 RESID 551 (K): CA 56.476 56.476 55.259 1.217 RESID 551 (K): CB 34.874 34.874 33.837 1.037 RESID 551 (K): H 8.570 8.570 7.919 0.651 RESID 552 (V): N 121.485 121.485 124.476 -2.991 RESID 552 (V): HA 4.013 4.013 4.665 -0.652 RESID 552 (V): C 174.213 174.213 175.161 -0.948 RESID 552 (V): CA 62.624 62.624 62.015 0.609 RESID 552 (V): CB 33.168 33.168 32.506 0.662 RESID 552 (V): H 8.920 8.920 8.932 -0.012 RESID 553 (L): N 125.296 125.296 127.789 -2.493 RESID 553 (L): HA 4.882 4.882 5.225 -0.343 RESID 553 (L): C 174.656 174.656 176.260 -1.604 RESID 553 (L): CA 53.946 53.946 52.824 1.122 RESID 553 (L): CB 43.713 43.713 44.277 -0.564 RESID 553 (L): H 8.844 8.844 9.172 -0.328 RESID 554 (R): N 122.811 122.811 120.166 2.645 RESID 554 (R): HA 3.797 3.797 5.061 -1.264 RESID 554 (R): C 175.732 175.732 175.428 0.304 RESID 554 (R): CA 53.663 53.663 53.856 -0.194 RESID 554 (R): CB 33.848 33.848 33.175 0.673 RESID 554 (R): H 8.135 8.135 8.380 -0.245 RESID 555 (T): N 118.980 118.980 115.863 3.117 RESID 555 (T): HA 4.679 4.679 4.355 0.324 RESID 555 (T): C 174.418 174.418 176.328 -1.910 RESID 555 (T): CA 60.086 60.086 61.737 -1.651 RESID 555 (T): CB 71.330 71.330 70.117 1.213 RESID 555 (T): H 8.911 8.911 8.145 0.766 RESID 556 (S): N 112.158 112.158 116.407 -4.249 RESID 556 (S): HA 3.751 3.751 4.266 -0.515 RESID 556 (S): C 174.080 174.080 175.037 -0.957 RESID 556 (S): CA 62.080 62.080 59.071 3.009 RESID 556 (S): H 8.661 8.661 8.582 0.079 RESID 557 (G): N 108.479 108.479 108.157 0.322 RESID 557 (G): C 171.501 171.501 173.333 -1.832 RESID 557 (G): CA 45.598 45.598 44.430 1.168 RESID 557 (G): H 7.715 7.715 7.604 0.111 RESID 558 (A): N 121.977 121.977 122.769 -0.792 RESID 558 (A): HA 4.567 4.567 4.355 0.212 RESID 558 (A): C 176.241 176.241 176.980 -0.739 RESID 558 (A): CA 49.870 49.870 52.500 -2.630 RESID 558 (A): CB 19.889 19.889 18.859 1.030 RESID 558 (A): H 8.037 8.037 7.589 0.448 RESID 559 (R): N 119.461 119.461 125.875 -6.414 RESID 559 (R): HA 4.445 4.445 4.660 -0.215 RESID 559 (R): C 176.962 176.962 176.301 0.661 RESID 559 (R): CA 56.574 56.574 54.869 1.705 RESID 559 (R): CB 30.524 30.524 31.987 -1.463 RESID 559 (R): H 8.056 8.056 8.099 -0.043 RESID 560 (G): N 114.916 114.916 114.381 0.535 RESID 560 (G): C 173.239 173.239 173.440 -0.201 RESID 560 (G): CA 44.755 44.755 45.217 -0.462 RESID 560 (G): H 9.305 9.305 8.803 0.502 RESID 561 (T): N 116.156 116.156 117.181 -1.025 RESID 561 (T): HA 5.802 5.802 5.453 0.349 RESID 561 (T): C 174.797 174.797 173.920 0.877 RESID 561 (T): CA 61.473 61.473 62.648 -1.175 RESID 561 (T): CB 69.910 69.910 71.097 -1.187 RESID 561 (T): H 8.751 8.751 8.334 0.417 RESID 562 (V): N 128.765 128.765 125.332 3.433 RESID 562 (V): HA 4.983 4.983 5.261 -0.278 RESID 562 (V): C 174.086 174.086 173.056 1.030 RESID 562 (V): CA 60.297 60.297 59.590 0.707 RESID 562 (V): CB 36.488 36.488 35.439 1.049 RESID 562 (V): H 9.577 9.577 9.522 0.055 RESID 563 (I): N 126.678 126.678 126.382 0.296 RESID 563 (I): HA 5.269 5.269 5.051 0.218 RESID 563 (I): C 175.626 175.626 174.145 1.481 RESID 563 (I): CA 58.481 58.481 58.781 -0.300 RESID 563 (I): CB 39.476 39.476 41.607 -2.131 RESID 563 (I): H 8.845 8.845 9.160 -0.315 RESID 564 (V): N 127.918 127.918 126.894 1.024 RESID 564 (V): HA 4.415 4.415 4.656 -0.241 RESID 564 (V): CA 59.018 59.018 58.857 0.161 RESID 564 (V): CB 34.655 34.655 34.204 0.451 RESID 564 (V): H 9.327 9.327 8.797 0.530 RESID 565 (P): HA 5.206 5.206 5.368 -0.162 RESID 565 (P): C 175.686 175.686 176.654 -0.968 RESID 565 (P): CA 62.115 62.115 62.172 -0.057 RESID 565 (P): CB 33.384 33.384 32.418 0.966 RESID 566 (F): N 115.589 115.589 115.995 -0.406 RESID 566 (F): HA 5.837 5.837 5.702 0.135 RESID 566 (F): C 173.985 173.985 173.594 0.391 RESID 566 (F): CA 56.602 56.602 55.686 0.916 RESID 566 (F): CB 44.080 44.080 43.255 0.825 RESID 566 (F): H 8.494 8.494 8.619 -0.125 RESID 567 (R): N 115.601 115.601 116.173 -0.572 RESID 567 (R): HA 5.486 5.486 5.215 0.271 RESID 567 (R): C 175.280 175.280 175.423 -0.143 RESID 567 (R): CA 55.483 55.483 54.854 0.629 RESID 567 (R): CB 33.484 33.484 33.061 0.423 RESID 567 (R): H 8.608 8.608 8.687 -0.079 RESID 568 (T): N 111.816 111.816 117.000 -5.184 RESID 568 (T): HA 5.511 5.511 4.782 0.729 RESID 568 (T): C 175.407 175.407 174.552 0.855 RESID 568 (T): CA 60.831 60.831 63.032 -2.201 RESID 568 (T): CB 71.329 71.329 69.622 1.707 RESID 568 (T): H 8.488 8.488 8.377 0.111 RESID 569 (V): N 122.594 122.594 128.535 -5.941 RESID 569 (V): HA 4.484 4.484 4.361 0.123 RESID 569 (V): C 176.060 176.060 174.257 1.803 RESID 569 (V): CA 61.574 61.574 61.180 0.394 RESID 569 (V): CB 36.252 36.252 33.839 2.413 RESID 569 (V): H 9.386 9.386 9.340 0.046 RESID 570 (E): N 125.308 125.308 127.125 -1.817 RESID 570 (E): HA 4.530 4.530 4.348 0.182 RESID 570 (E): C 176.554 176.554 175.878 0.676 RESID 570 (E): CA 58.796 58.796 55.607 3.189 RESID 570 (E): CB 30.491 30.491 29.431 1.060 RESID 570 (E): H 9.057 9.057 8.751 0.306 RESID 571 (G): N 112.019 112.019 111.394 0.625 RESID 571 (G): C 175.080 175.080 174.461 0.619 RESID 571 (G): CA 46.187 46.187 45.723 0.464 RESID 571 (G): H 7.712 7.712 8.355 -0.643 RESID 572 (T): N 119.895 119.895 116.974 2.921 RESID 572 (T): HA 4.365 4.365 4.544 -0.179 RESID 572 (T): C 176.824 176.824 173.035 3.789 RESID 572 (T): CA 63.722 63.722 61.357 2.365 RESID 572 (T): CB 69.515 69.515 68.808 0.706 RESID 572 (T): H 8.959 8.959 7.721 1.238 RESID 573 (A): N 125.682 125.682 128.460 -2.778 RESID 573 (A): HA 4.755 4.755 4.457 0.298 RESID 573 (A): C 176.378 176.378 175.295 1.083 RESID 573 (A): CA 51.093 51.093 51.868 -0.775 RESID 573 (A): CB 19.157 19.157 20.608 -1.451 RESID 573 (A): H 9.537 9.537 8.218 1.319 RESID 574 (K): N 121.739 121.739 120.999 0.740 RESID 574 (K): HA 4.536 4.536 4.406 0.130 RESID 574 (K): C 176.900 176.900 177.348 -0.448 RESID 574 (K): CA 53.714 53.714 55.379 -1.665 RESID 574 (K): CB 34.079 34.079 34.273 -0.194 RESID 574 (K): H 9.681 9.681 9.155 0.526 RESID 575 (G): N 112.121 112.121 108.435 3.686 RESID 575 (G): C 177.301 177.301 174.569 2.732 RESID 575 (G): CA 42.909 42.909 44.088 -1.179 RESID 575 (G): H 9.328 9.328 7.922 1.406 RESID 576 (G): N 111.344 111.344 107.419 3.925 RESID 576 (G): C 175.524 175.524 174.817 0.707 RESID 576 (G): CA 46.970 46.970 45.786 1.184 RESID 576 (G): H 9.250 9.250 8.175 1.075 RESID 577 (G): N 104.364 104.364 110.590 -6.226 RESID 577 (G): C 173.186 173.186 174.068 -0.882 RESID 577 (G): CA 44.785 44.785 44.821 -0.036 RESID 577 (G): H 7.980 7.980 8.082 -0.102 RESID 578 (E): N 121.636 121.636 120.219 1.417 RESID 578 (E): HA 4.221 4.221 4.250 -0.029 RESID 578 (E): C 175.506 175.506 176.578 -1.072 RESID 578 (E): CA 58.572 58.572 58.645 -0.073 RESID 578 (E): CB 28.251 28.251 29.976 -1.725 RESID 578 (E): H 7.230 7.230 7.520 -0.290 RESID 579 (D): N 111.867 111.867 113.552 -1.685 RESID 579 (D): HA 5.384 5.384 4.585 0.799 RESID 579 (D): C 176.690 176.690 174.875 1.815 RESID 579 (D): CA 55.157 55.157 54.267 0.890 RESID 579 (D): CB 42.846 42.846 41.960 0.886 RESID 579 (D): H 8.645 8.645 7.790 0.855 RESID 580 (F): N 116.532 116.532 114.412 2.120 RESID 580 (F): HA 4.996 4.996 4.617 0.379 RESID 580 (F): C 173.037 173.037 173.368 -0.331 RESID 580 (F): CA 56.284 56.284 56.035 0.249 RESID 580 (F): CB 40.029 40.029 40.443 -0.414 RESID 580 (F): H 7.630 7.630 6.868 0.762 RESID 581 (E): N 119.916 119.916 120.856 -0.940 RESID 581 (E): HA 4.256 4.256 4.667 -0.411 RESID 581 (E): C 175.507 175.507 176.158 -0.651 RESID 581 (E): CA 55.237 55.237 55.629 -0.392 RESID 581 (E): CB 30.264 30.264 31.390 -1.126 RESID 581 (E): H 8.297 8.297 8.610 -0.313 RESID 582 (D): N 124.005 124.005 126.435 -2.430 RESID 582 (D): HA 4.473 4.473 4.680 -0.207 RESID 582 (D): C 175.392 175.392 175.491 -0.099 RESID 582 (D): CA 55.604 55.604 55.082 0.522 RESID 582 (D): CB 41.622 41.622 41.349 0.273 RESID 582 (D): H 8.353 8.353 8.724 -0.371 RESID 583 (A): N 124.597 124.597 130.618 -6.021 RESID 583 (A): HA 4.913 4.913 4.687 0.226 RESID 583 (A): C 174.334 174.334 175.561 -1.227 RESID 583 (A): CA 51.847 51.847 51.007 0.840 RESID 583 (A): CB 22.199 22.199 20.497 1.702 RESID 583 (A): H 8.657 8.657 8.717 -0.060 RESID 584 (Y): N 118.797 118.797 120.120 -1.323 RESID 584 (Y): HA 4.750 4.750 4.806 -0.056 RESID 584 (Y): C 174.440 174.440 174.214 0.226 RESID 584 (Y): CA 55.517 55.517 55.511 0.006 RESID 584 (Y): CB 40.191 40.191 40.604 -0.413 RESID 584 (Y): H 7.913 7.913 7.552 0.361 RESID 585 (G): N 107.684 107.684 107.647 0.037 RESID 585 (G): C 171.312 171.312 171.169 0.143 RESID 585 (G): CA 45.414 45.414 44.790 0.624 RESID 585 (G): H 7.101 7.101 7.033 0.068 RESID 586 (E): N 119.311 119.311 119.271 0.040 RESID 586 (E): HA 4.858 4.858 4.883 -0.025 RESID 586 (E): C 175.356 175.356 175.677 -0.321 RESID 586 (E): CA 55.158 55.158 54.978 0.180 RESID 586 (E): CB 33.022 33.022 33.257 -0.235 RESID 586 (E): H 8.472 8.472 8.360 0.112 RESID 587 (L): N 124.179 124.179 123.701 0.478 RESID 587 (L): HA 4.603 4.603 4.733 -0.130 RESID 587 (L): C 175.087 175.087 176.317 -1.230 RESID 587 (L): CA 53.343 53.343 53.488 -0.145 RESID 587 (L): CB 44.581 44.581 43.982 0.599 RESID 587 (L): H 8.963 8.963 8.675 0.288 RESID 588 (E): N 125.384 125.384 123.391 1.993 RESID 588 (E): HA 4.860 4.860 4.402 0.458 RESID 588 (E): C 174.493 174.493 175.165 -0.672 RESID 588 (E): CA 55.222 55.222 55.865 -0.643 RESID 588 (E): CB 31.439 31.439 28.983 2.456 RESID 588 (E): H 8.740 8.740 8.869 -0.129 RESID 589 (F): N 127.941 127.941 125.628 2.313 RESID 589 (F): HA 4.750 4.750 4.795 -0.045 RESID 589 (F): C 175.073 175.073 174.767 0.306 RESID 589 (F): CA 56.483 56.483 58.421 -1.938 RESID 589 (F): CB 39.888 39.888 41.113 -1.225 RESID 589 (F): H 9.476 9.476 9.071 0.405 RESID 590 (K): N 121.653 121.653 123.599 -1.946 RESID 590 (K): C 176.871 176.871 176.103 0.768 RESID 590 (K): CA 55.738 55.738 54.270 1.468 RESID 590 (K): CB 33.296 33.296 35.586 -2.289 RESID 590 (K): H 9.276 9.276 8.077 1.199 RESID 591 (N): N 120.637 120.637 119.319 1.318 RESID 591 (N): HA 4.721 4.721 4.425 0.296 RESID 591 (N): C 176.269 176.269 176.708 -0.439 RESID 591 (N): CA 56.270 56.270 56.287 -0.017 RESID 591 (N): CB 40.229 40.229 38.630 1.599 RESID 591 (N): H 8.354 8.354 8.907 -0.553 RESID 592 (D): N 118.670 118.670 118.426 0.244 RESID 592 (D): HA 4.482 4.482 4.629 -0.147 RESID 592 (D): C 175.204 175.204 178.071 -2.867 RESID 592 (D): CA 57.692 57.692 55.571 2.121 RESID 592 (D): CB 40.237 40.237 40.792 -0.555 RESID 592 (D): H 9.453 9.453 8.512 0.941 RESID 593 (E): N 120.467 120.467 118.702 1.765 RESID 593 (E): HA 4.679 4.679 4.167 0.512 RESID 593 (E): C 178.504 178.504 177.247 1.257 RESID 593 (E): CA 57.324 57.324 57.485 -0.161 RESID 593 (E): CB 31.216 31.216 28.234 2.982 RESID 593 (E): H 8.265 8.265 8.832 -0.567 RESID 594 (T): N 111.250 111.250 110.844 0.406 RESID 594 (T): HA 4.895 4.895 4.600 0.295 RESID 594 (T): C 173.546 173.546 173.780 -0.234 RESID 594 (T): CA 62.349 62.349 63.273 -0.924 RESID 594 (T): CB 70.566 70.566 69.308 1.258 RESID 594 (T): H 8.849 8.849 7.978 0.871 RESID 595 (V): N 119.885 119.885 119.798 0.087 RESID 595 (V): HA 5.473 5.473 5.128 0.345 RESID 595 (V): C 174.332 174.332 173.827 0.505 RESID 595 (V): CA 61.526 61.526 60.736 0.790 RESID 595 (V): CB 35.050 35.050 35.151 -0.101 RESID 595 (V): H 7.606 7.606 7.469 0.137 RESID 596 (K): N 125.638 125.638 127.084 -1.446 RESID 596 (K): HA 4.633 4.633 4.655 -0.022 RESID 596 (K): C 174.742 174.742 174.153 0.589 RESID 596 (K): CA 53.347 53.347 53.629 -0.282 RESID 596 (K): CB 37.385 37.385 36.031 1.354 RESID 596 (K): H 8.481 8.481 8.806 -0.325 RESID 597 (T): N 110.601 110.601 112.053 -1.452 RESID 597 (T): HA 5.306 5.306 5.351 -0.045 RESID 597 (T): C 173.730 173.730 173.276 0.454 RESID 597 (T): CA 60.180 60.180 60.160 0.020 RESID 597 (T): CB 71.976 71.976 72.185 -0.209 RESID 597 (T): H 7.941 7.941 8.011 -0.070 RESID 598 (I): N 122.366 122.366 122.445 -0.079 RESID 598 (I): HA 3.787 3.787 3.932 -0.145 RESID 598 (I): C 174.183 174.183 174.072 0.111 RESID 598 (I): CA 60.706 60.706 59.949 0.757 RESID 598 (I): CB 41.595 41.595 41.207 0.388 RESID 598 (I): H 8.779 8.779 8.566 0.213 RESID 599 (R): N 125.661 125.661 126.340 -0.679 RESID 599 (R): HA 5.421 5.421 5.330 0.091 RESID 599 (R): C 175.780 175.780 175.408 0.372 RESID 599 (R): CA 54.413 54.413 54.597 -0.184 RESID 599 (R): CB 32.629 32.629 32.632 -0.003 RESID 599 (R): H 8.086 8.086 8.369 -0.283 RESID 600 (V): N 121.446 121.446 124.285 -2.839 RESID 600 (V): HA 4.686 4.686 4.374 0.312 RESID 600 (V): C 174.641 174.641 174.686 -0.045 RESID 600 (V): CA 60.556 60.556 61.126 -0.570 RESID 600 (V): CB 36.179 36.179 35.021 1.158 RESID 600 (V): H 8.438 8.438 8.773 -0.335 RESID 601 (K): N 129.467 129.467 128.725 0.742 RESID 601 (K): HA 4.594 4.594 4.481 0.113 RESID 601 (K): C 174.488 174.488 175.813 -1.325 RESID 601 (K): CA 56.530 56.530 56.907 -0.377 RESID 601 (K): CB 33.186 33.186 33.347 -0.161 RESID 601 (K): H 9.522 9.522 8.689 0.833 RESID 602 (I): N 128.157 128.157 124.888 3.269 RESID 602 (I): HA 4.307 4.307 4.326 -0.019 RESID 602 (I): C 176.545 176.545 175.528 1.017 RESID 602 (I): CA 58.680 58.680 57.972 0.708 RESID 602 (I): CB 37.293 37.293 38.233 -0.940 RESID 602 (I): H 8.358 8.358 8.569 -0.211 RESID 603 (V): N 130.657 130.657 121.764 8.893 RESID 603 (V): HA 3.880 3.880 4.276 -0.396 RESID 603 (V): CA 63.148 63.148 60.456 2.692 RESID 603 (V): CB 32.598 32.598 32.860 -0.262 RESID 603 (V): H 7.872 7.872 7.992 -0.120 RESID 604 (D): N 128.412 128.412 124.554 3.858 RESID 604 (D): HA 4.847 4.847 4.719 0.128 RESID 604 (D): CA 52.989 52.989 52.835 0.154 RESID 604 (D): CB 40.805 40.805 42.857 -2.052 RESID 604 (D): H 8.756 8.756 8.070 0.686 RESID 611 (Q): N 118.441 118.441 118.122 0.319 RESID 611 (Q): HA 4.395 4.395 4.725 -0.330 RESID 611 (Q): CA 57.887 57.887 55.694 2.193 RESID 611 (Q): CB 29.486 29.486 31.479 -1.993 RESID 611 (Q): H 8.153 8.153 7.899 0.254 RESID 612 (E): N 123.091 123.091 125.431 -2.340 RESID 612 (E): HA 4.676 4.676 4.644 0.032 RESID 612 (E): C 174.635 174.635 174.628 0.007 RESID 612 (E): CA 54.730 54.730 54.627 0.103 RESID 612 (E): CB 35.671 35.671 33.064 2.607 RESID 612 (E): H 7.741 7.741 8.329 -0.588 RESID 613 (N): N 116.331 116.331 124.604 -8.273 RESID 613 (N): HA 6.169 6.169 5.743 0.426 RESID 613 (N): C 174.069 174.069 173.329 0.740 RESID 613 (N): CA 50.206 50.206 52.694 -2.488 RESID 613 (N): CB 42.024 42.024 41.499 0.525 RESID 613 (N): H 8.548 8.548 8.525 0.023 RESID 614 (F): N 116.925 116.925 121.709 -4.784 RESID 614 (F): HA 4.479 4.479 4.769 -0.290 RESID 614 (F): C 170.555 170.555 172.100 -1.545 RESID 614 (F): CA 56.790 56.790 56.393 0.397 RESID 614 (F): CB 40.697 40.697 41.411 -0.714 RESID 614 (F): H 8.598 8.598 8.743 -0.145 RESID 615 (F): N 115.300 115.300 114.585 0.715 RESID 615 (F): HA 5.791 5.791 5.340 0.451 RESID 615 (F): C 175.558 175.558 174.365 1.193 RESID 615 (F): CA 55.320 55.320 54.968 0.352 RESID 615 (F): CB 43.092 43.092 42.600 0.492 RESID 615 (F): H 9.388 9.388 8.786 0.602 RESID 616 (I): N 119.503 119.503 119.902 -0.399 RESID 616 (I): HA 4.714 4.714 5.204 -0.490 RESID 616 (I): C 173.969 173.969 174.949 -0.980 RESID 616 (I): CA 61.377 61.377 60.412 0.965 RESID 616 (I): CB 39.034 39.034 41.134 -2.100 RESID 616 (I): H 9.149 9.149 8.201 0.948 RESID 617 (A): N 129.111 129.111 129.458 -0.347 RESID 617 (A): HA 5.202 5.202 5.383 -0.181 RESID 617 (A): C 177.331 177.331 176.077 1.254 RESID 617 (A): CA 51.188 51.188 49.367 1.821 RESID 617 (A): CB 21.703 21.703 22.103 -0.400 RESID 617 (A): H 9.404 9.404 8.363 1.041 RESID 618 (L): N 121.556 121.556 120.767 0.789 RESID 618 (L): HA 5.166 5.166 4.813 0.353 RESID 618 (L): C 177.673 177.673 177.994 -0.321 RESID 618 (L): CA 54.179 54.179 54.556 -0.377 RESID 618 (L): CB 42.634 42.634 42.602 0.032 RESID 618 (L): H 8.062 8.062 7.922 0.140 RESID 619 (G): N 110.294 110.294 110.177 0.117 RESID 619 (G): C 171.055 171.055 173.350 -2.295 RESID 619 (G): CA 43.099 43.099 45.628 -2.529 RESID 619 (G): H 8.552 8.552 8.747 -0.195 RESID 620 (E): N 116.697 116.697 117.608 -0.911 RESID 620 (E): HA 4.305 4.305 4.651 -0.346 RESID 620 (E): CA 54.652 54.652 53.297 1.355 RESID 620 (E): CB 29.986 29.986 31.359 -1.373 RESID 620 (E): H 7.838 7.838 7.962 -0.124 RESID 621 (P): HA 4.591 4.591 4.718 -0.127 RESID 621 (P): C 175.934 175.934 176.033 -0.099 RESID 621 (P): CA 62.137 62.137 62.590 -0.453 RESID 621 (P): CB 33.017 33.017 32.627 0.390 RESID 622 (K): N 121.759 121.759 120.912 0.847 RESID 622 (K): HA 4.661 4.661 4.805 -0.144 RESID 622 (K): CA 54.880 54.880 55.154 -0.274 RESID 622 (K): CB 34.923 34.923 36.845 -1.922 RESID 622 (K): H 9.062 9.062 9.070 -0.008 RESID 623 (W): N 128.407 128.407 125.920 2.487 RESID 623 (W): HA 5.113 5.113 4.756 0.357 RESID 623 (W): CA 54.687 54.687 56.254 -1.567 RESID 623 (W): CB 30.678 30.678 29.864 0.814 RESID 623 (W): H 9.291 9.291 8.974 0.317 RESID 624 (M): N 125.886 125.886 126.321 -0.435 RESID 624 (M): HA 4.694 4.694 4.597 0.097 RESID 624 (M): CA 54.868 54.868 54.315 0.553 RESID 624 (M): CB 31.452 31.452 33.018 -1.566 RESID 624 (M): H 8.753 8.753 8.090 0.663 RESID 625 (E): N 119.478 119.478 124.580 -5.102 RESID 625 (E): HA 4.220 4.220 4.317 -0.097 RESID 625 (E): CA 56.041 56.041 56.138 -0.097 RESID 625 (E): CB 30.733 30.733 31.098 -0.365 RESID 625 (E): H 7.328 7.328 8.230 -0.902 RESID 626 (R): HA 3.962 3.962 4.111 -0.149 RESID 626 (R): C 176.645 176.645 176.354 0.291 RESID 626 (R): CA 56.462 56.462 56.120 0.342 RESID 626 (R): CB 30.638 30.638 29.471 1.167 RESID 627 (G): N 108.692 108.692 110.500 -1.808 RESID 627 (G): C 174.095 174.095 174.692 -0.597 RESID 627 (G): CA 45.483 45.483 45.120 0.363 RESID 627 (G): H 8.374 8.374 8.330 0.044 RESID 628 (I): N 118.767 118.767 120.021 -1.254 RESID 628 (I): HA 4.235 4.235 4.053 0.182 RESID 628 (I): C 176.136 176.136 174.785 1.351 RESID 628 (I): CA 60.878 60.878 62.672 -1.794 RESID 628 (I): CB 39.271 39.271 38.022 1.249 RESID 628 (I): H 7.798 7.798 8.557 -0.759 RESID 629 (S): N 119.432 119.432 125.105 -5.673 RESID 629 (S): HA 4.453 4.453 4.612 -0.159 RESID 629 (S): C 174.236 174.236 172.936 1.300 RESID 629 (S): CA 58.393 58.393 57.662 0.731 RESID 629 (S): CB 63.776 63.776 65.073 -1.298 RESID 629 (S): H 8.338 8.338 8.173 0.165 RESID 630 (E): N 123.280 123.280 124.681 -1.401 RESID 630 (E): HA 4.349 4.349 4.332 0.017 RESID 630 (E): C 176.323 176.323 175.770 0.553 RESID 630 (E): CA 56.538 56.538 55.962 0.576 RESID 630 (E): CB 30.468 30.468 28.954 1.514 RESID 630 (E): H 8.411 8.411 8.694 -0.283 RESID 631 (V): N 121.838 121.838 123.950 -2.112 RESID 631 (V): HA 4.203 4.203 3.842 0.361 RESID 631 (V): C 176.411 176.411 176.507 -0.096 RESID 631 (V): CA 62.509 62.509 63.233 -0.724 RESID 631 (V): CB 32.679 32.679 31.792 0.887 RESID 631 (V): H 8.203 8.203 8.242 -0.039 RESID 632 (T): N 116.733 116.733 117.292 -0.559 RESID 632 (T): C 174.523 174.523 174.574 -0.051 RESID 632 (T): CA 61.638 61.638 62.852 -1.214 RESID 632 (T): CB 70.035 70.035 69.246 0.789 RESID 632 (T): H 8.286 8.286 8.146 0.140 RESID 633 (D): N 121.548 121.548 120.997 0.551 RESID 633 (D): HA 4.610 4.610 4.674 -0.064 RESID 633 (D): C 175.472 175.472 174.637 0.835 RESID 633 (D): CA 54.370 54.370 54.164 0.206 RESID 633 (D): CB 40.856 40.856 42.048 -1.192 RESID 633 (D): H 8.355 8.355 7.812 0.543 RESID 634 (R): N 118.365 118.365 123.445 -5.080 RESID 634 (R): HA 4.420 4.420 4.508 -0.088 RESID 634 (R): C 175.259 175.259 175.284 -0.025 RESID 634 (R): CA 55.504 55.504 55.117 0.387 RESID 634 (R): CB 31.159 31.159 30.462 0.697 RESID 634 (R): H 7.767 7.767 8.491 -0.724 RESID 635 (K): N 121.629 121.629 124.366 -2.737 RESID 635 (K): HA 4.328 4.328 4.326 0.002 RESID 635 (K): C 176.757 176.757 175.599 1.158 RESID 635 (K): CA 56.207 56.207 56.801 -0.594 RESID 635 (K): CB 32.705 32.705 32.396 0.309 RESID 635 (K): H 8.315 8.315 8.396 -0.081 RESID 636 (L): N 124.700 124.700 124.929 -0.229 RESID 636 (L): HA 4.526 4.526 4.638 -0.112 RESID 636 (L): C 178.439 178.439 176.562 1.877 RESID 636 (L): CA 55.062 55.062 52.914 2.148 RESID 636 (L): CB 42.534 42.534 45.109 -2.575 RESID 636 (L): H 8.367 8.367 8.511 -0.144 RESID 637 (T): N 114.124 114.124 115.096 -0.972 RESID 637 (T): HA 4.453 4.453 4.439 0.014 RESID 637 (T): C 175.386 175.386 175.745 -0.359 RESID 637 (T): CA 61.340 61.340 61.108 0.232 RESID 637 (T): CB 70.821 70.821 70.119 0.702 RESID 637 (T): H 8.790 8.790 8.405 0.385 RESID 638 (V): N 120.499 120.499 121.364 -0.865 RESID 638 (V): HA 3.974 3.974 3.784 0.190 RESID 638 (V): C 178.076 178.076 177.478 0.598 RESID 638 (V): CA 65.198 65.198 66.078 -0.880 RESID 638 (V): CB 32.024 32.024 31.994 0.030 RESID 638 (V): H 8.434 8.434 8.563 -0.130 RESID 639 (E): N 120.927 120.927 118.973 1.954 RESID 639 (E): HA 4.177 4.177 4.036 0.141 RESID 639 (E): C 179.289 179.289 178.895 0.394 RESID 639 (E): CA 59.355 59.355 59.813 -0.458 RESID 639 (E): CB 29.356 29.356 29.176 0.180 RESID 639 (E): H 8.605 8.605 8.550 0.055 RESID 640 (E): N 121.569 121.569 118.767 2.802 RESID 640 (E): HA 4.087 4.087 4.148 -0.061 RESID 640 (E): C 179.220 179.220 179.159 0.061 RESID 640 (E): CA 58.880 58.880 58.715 0.165 RESID 640 (E): CB 30.705 30.705 29.122 1.583 RESID 640 (E): H 8.030 8.030 8.700 -0.670 RESID 641 (E): N 121.178 121.178 120.018 1.160 RESID 641 (E): HA 4.038 4.038 3.950 0.088 RESID 641 (E): C 179.216 179.216 178.093 1.123 RESID 641 (E): CA 59.503 59.503 60.195 -0.692 RESID 641 (E): CB 29.494 29.494 29.768 -0.274 RESID 641 (E): H 8.704 8.704 7.969 0.735 RESID 642 (E): N 120.728 120.728 118.643 2.085 RESID 642 (E): HA 4.193 4.193 4.185 0.008 RESID 642 (E): C 178.111 178.111 178.725 -0.614 RESID 642 (E): CA 58.929 58.929 58.889 0.040 RESID 642 (E): CB 29.366 29.366 29.149 0.217 RESID 642 (E): H 8.115 8.115 7.805 0.310 RESID 643 (A): N 121.287 121.287 122.876 -1.589 RESID 643 (A): HA 4.078 4.078 4.078 0.000 RESID 643 (A): C 180.406 180.406 179.840 0.566 RESID 643 (A): CA 54.985 54.985 55.127 -0.142 RESID 643 (A): CB 18.126 18.126 18.379 -0.253 RESID 643 (A): H 7.934 7.934 8.216 -0.282 RESID 644 (K): N 119.267 119.267 118.692 0.575 RESID 644 (K): HA 4.077 4.077 4.137 -0.060 RESID 644 (K): C 177.962 177.962 178.465 -0.503 RESID 644 (K): CA 59.112 59.112 58.437 0.675 RESID 644 (K): CB 32.615 32.615 32.371 0.244 RESID 644 (K): H 7.976 7.976 8.146 -0.170 RESID 645 (R): N 119.852 119.852 120.578 -0.726 RESID 645 (R): HA 4.144 4.144 4.029 0.115 RESID 645 (R): C 179.120 179.120 178.653 0.467 RESID 645 (R): CA 59.061 59.061 59.806 -0.745 RESID 645 (R): CB 30.373 30.373 29.989 0.384 RESID 645 (R): H 7.858 7.858 7.364 0.494 RESID 646 (I): N 119.154 119.154 118.773 0.381 RESID 646 (I): HA 3.852 3.852 3.752 0.100 RESID 646 (I): C 178.465 178.465 177.658 0.807 RESID 646 (I): CA 63.897 63.897 65.016 -1.119 RESID 646 (I): CB 38.099 38.099 37.815 0.284 RESID 646 (I): H 8.062 8.062 8.609 -0.547 RESID 647 (A): N 123.362 123.362 121.764 1.598 RESID 647 (A): HA 4.250 4.250 4.148 0.102 RESID 647 (A): C 179.661 179.661 178.990 0.671 RESID 647 (A): CA 54.612 54.612 54.697 -0.085 RESID 647 (A): CB 18.442 18.442 18.554 -0.112 RESID 647 (A): H 7.982 7.982 7.512 0.470 RESID 648 (E): N 116.558 116.558 117.498 -0.940 RESID 648 (E): HA 4.255 4.255 4.201 0.054 RESID 648 (E): C 178.120 178.120 179.112 -0.992 RESID 648 (E): CA 58.045 58.045 58.854 -0.809 RESID 648 (E): CB 29.968 29.968 29.478 0.490 RESID 648 (E): H 8.003 8.003 8.179 -0.176 RESID 649 (M): N 118.063 118.063 116.997 1.066 RESID 649 (M): HA 4.341 4.341 4.327 0.014 RESID 649 (M): C 177.201 177.201 177.962 -0.761 RESID 649 (M): CA 57.171 57.171 58.221 -1.050 RESID 649 (M): CB 32.859 32.859 33.522 -0.663 RESID 649 (M): H 7.891 7.891 7.792 0.099 RESID 650 (G): N 108.539 108.539 105.572 2.967 RESID 650 (G): C 171.582 171.582 174.347 -2.765 RESID 650 (G): CA 45.352 45.352 45.620 -0.268 RESID 650 (G): H 8.101 8.101 8.098 0.003 RESID 651 (K): N 118.050 118.050 120.410 -2.360 RESID 651 (K): HA 3.474 3.474 4.276 -0.802 RESID 651 (K): CA 54.441 54.441 55.424 -0.983 RESID 651 (K): CB 31.510 31.510 32.005 -0.495 RESID 651 (K): H 6.851 6.851 8.168 -1.317 RESID 652 (P): HA 5.201 5.201 4.294 0.907 RESID 652 (P): C 176.376 176.376 175.753 0.623 RESID 652 (P): CA 62.151 62.151 62.561 -0.410 RESID 652 (P): CB 32.731 32.731 32.622 0.109 RESID 653 (V): N 111.326 111.326 114.689 -3.363 RESID 653 (V): HA 4.733 4.733 4.423 0.310 RESID 653 (V): C 175.388 175.388 175.061 0.327 RESID 653 (V): CA 59.019 59.019 59.655 -0.636 RESID 653 (V): CB 37.544 37.544 34.316 3.228 RESID 653 (V): H 8.045 8.045 7.887 0.158 RESID 654 (L): N 120.185 120.185 120.274 -0.089 RESID 654 (L): HA 5.003 5.003 4.493 0.510 RESID 654 (L): C 178.278 178.278 177.773 0.505 RESID 654 (L): CA 54.433 54.433 54.846 -0.414 RESID 654 (L): CB 43.171 43.171 41.788 1.383 RESID 654 (L): H 8.688 8.688 8.308 0.380 RESID 655 (G): N 108.421 108.421 109.580 -1.159 RESID 655 (G): C 174.170 174.170 174.306 -0.136 RESID 655 (G): CA 44.245 44.245 44.586 -0.341 RESID 655 (G): H 8.834 8.834 7.976 0.858 RESID 656 (E): N 120.940 120.940 119.382 1.558 RESID 656 (E): HA 3.728 3.728 4.199 -0.471 RESID 656 (E): C 176.258 176.258 176.443 -0.185 RESID 656 (E): CA 59.290 59.290 58.232 1.058 RESID 656 (E): CB 30.295 30.295 30.000 0.294 RESID 656 (E): H 8.744 8.744 8.537 0.207 RESID 657 (H): N 112.244 112.244 112.007 0.237 RESID 657 (H): HA 5.674 5.674 5.020 0.654 RESID 657 (H): CA 51.066 51.066 52.539 -1.473 RESID 657 (H): CB 29.065 29.065 29.237 -0.172 RESID 657 (H): H 8.096 8.096 7.587 0.509 RESID 658 (P): HA 4.684 4.684 4.129 0.555 RESID 658 (P): C 174.343 174.343 174.778 -0.435 RESID 658 (P): CA 64.076 64.076 62.618 1.458 RESID 658 (P): CB 33.586 33.586 30.426 3.160 RESID 659 (K): N 120.271 120.271 117.507 2.764 RESID 659 (K): HA 5.418 5.418 4.938 0.480 RESID 659 (K): C 173.164 173.164 174.291 -1.127 RESID 659 (K): CA 55.458 55.458 54.878 0.580 RESID 659 (K): CB 35.868 35.868 36.562 -0.694 RESID 659 (K): H 7.689 7.689 7.362 0.327 RESID 660 (L): N 131.198 131.198 124.314 6.884 RESID 660 (L): HA 4.434 4.434 4.912 -0.478 RESID 660 (L): C 174.531 174.531 174.403 0.128 RESID 660 (L): CA 53.283 53.283 53.904 -0.621 RESID 660 (L): CB 44.075 44.075 45.813 -1.738 RESID 660 (L): H 8.955 8.955 8.487 0.468 RESID 661 (E): N 129.180 129.180 127.423 1.757 RESID 661 (E): HA 4.135 4.135 4.745 -0.610 RESID 661 (E): C 173.054 173.054 174.908 -1.854 RESID 661 (E): CA 55.017 55.017 56.131 -1.114 RESID 661 (E): CB 30.913 30.913 30.711 0.202 RESID 661 (E): H 8.716 8.716 8.275 0.441 RESID 662 (V): N 129.019 129.019 126.316 2.703 RESID 662 (V): HA 3.987 3.987 4.837 -0.850 RESID 662 (V): C 174.338 174.338 174.640 -0.302 RESID 662 (V): CA 60.341 60.341 60.657 -0.317 RESID 662 (V): CB 31.242 31.242 33.809 -2.567 RESID 662 (V): H 8.595 8.595 8.958 -0.363 RESID 663 (I): N 126.055 126.055 125.480 0.575 RESID 663 (I): HA 4.329 4.329 4.719 -0.390 RESID 663 (I): C 175.230 175.230 175.281 -0.051 RESID 663 (I): CA 59.644 59.644 58.623 1.021 RESID 663 (I): CB 38.628 38.628 40.256 -1.628 RESID 663 (I): H 8.497 8.497 8.430 0.067 RESID 664 (I): N 127.054 127.054 127.659 -0.605 RESID 664 (I): HA 4.337 4.337 4.584 -0.247 RESID 664 (I): CA 61.068 61.068 61.035 0.033 RESID 664 (I): CB 38.990 38.990 37.231 1.759 RESID 664 (I): H 9.081 9.081 8.870 0.211 RESID 670 (F): HA 4.542 4.542 4.493 0.049 RESID 670 (F): C 175.319 175.319 175.717 -0.398 RESID 670 (F): CA 57.841 57.841 58.087 -0.246 RESID 670 (F): CB 39.670 39.670 40.524 -0.854 RESID 671 (K): N 123.906 123.906 122.707 1.199 RESID 671 (K): HA 4.322 4.322 4.319 0.003 RESID 671 (K): C 175.912 175.912 176.061 -0.149 RESID 671 (K): CA 55.951 55.951 56.302 -0.351 RESID 671 (K): CB 33.449 33.449 31.101 2.348 RESID 671 (K): H 8.068 8.068 8.806 -0.738 RESID 672 (S): N 117.458 117.458 115.511 1.947 RESID 672 (S): HA 4.454 4.454 4.357 0.097 RESID 672 (S): C 174.757 174.757 175.097 -0.340 RESID 672 (S): CA 58.328 58.328 58.747 -0.419 RESID 672 (S): CB 63.949 63.949 63.784 0.165 RESID 672 (S): H 8.306 8.306 7.691 0.615 RESID 673 (T): N 115.639 115.639 115.692 -0.053 RESID 673 (T): HA 4.950 4.950 4.588 0.362 RESID 673 (T): C 174.420 174.420 172.852 1.568 RESID 673 (T): CA 61.652 61.652 62.042 -0.390 RESID 673 (T): CB 69.937 69.937 69.879 0.058 RESID 673 (T): H 8.113 8.113 8.033 0.080 RESID 674 (V): N 120.957 120.957 122.293 -1.336 RESID 674 (V): HA 4.225 4.225 4.422 -0.197 RESID 674 (V): C 174.979 174.979 174.910 0.069 RESID 674 (V): CA 62.169 62.169 61.778 0.391 RESID 674 (V): CB 32.937 32.937 34.354 -1.417 RESID 674 (V): H 8.087 8.087 8.750 -0.663 N HA C CA CB H RESID 530 (G): -0.125 ----- -1.719 0.677 ----- -0.382 RESID 531 (I): 1.187 0.283 2.777 -1.099 -1.396 0.258 RESID 532 (F): 1.527 -0.100 0.575 1.452 -1.392 0.889 RESID 533 (T): 2.636 0.057 -0.702 -0.808 0.266 0.082 RESID 534 (F): 3.720 -0.060 1.253 5.524 -0.292 0.163 RESID 535 (E): -0.562 -0.039 ----- -0.835 0.994 1.569 RESID 536 (C): -1.072 -0.529 ----- -2.927 11.399 -0.354 RESID 537 (D): -8.241 -0.312 ----- 1.917 0.548 -0.879 RESID 538 (T): 2.236 0.442 ----- -0.009 1.171 -0.271 RESID 539 (I): 3.101 -0.012 ----- -0.378 0.859 -0.060 RESID 540 (H): 0.421 -0.251 ----- -0.499 -1.906 0.004 RESID 541 (V): -3.137 0.025 -0.579 -1.064 1.625 0.242 RESID 542 (S): 1.856 -0.358 1.380 0.507 -1.482 -0.101 RESID 543 (E): 3.207 -0.165 -2.296 -1.139 1.138 -0.282 RESID 544 (S): -6.302 0.097 -0.414 -2.988 1.410 -0.582 RESID 545 (I): 0.696 0.057 -2.550 0.354 0.981 0.011 RESID 546 (G): 4.702 ----- -0.171 0.112 ----- 0.235 RESID 547 (V): 3.414 -0.334 0.997 0.634 -0.875 0.182 RESID 548 (M): 0.012 -0.344 -1.164 -0.598 0.533 0.093 RESID 549 (E): 2.474 -0.216 -0.321 0.364 -0.629 0.155 RESID 550 (V): 0.230 0.222 0.158 -0.383 0.278 0.484 RESID 551 (K): -3.656 -0.054 -0.004 1.217 1.037 0.651 RESID 552 (V): -2.991 -0.652 -0.948 0.609 0.662 -0.012 RESID 553 (L): -2.493 -0.343 -1.604 1.122 -0.564 -0.328 RESID 554 (R): 2.645 -1.264 0.304 -0.194 0.673 -0.245 RESID 555 (T): 3.117 0.324 -1.910 -1.651 1.213 0.766 RESID 556 (S): -4.249 -0.515 -0.957 3.009 ----- 0.079 RESID 557 (G): 0.322 ----- -1.832 1.168 ----- 0.111 RESID 558 (A): -0.792 0.212 -0.739 -2.630 1.030 0.448 RESID 559 (R): -6.414 -0.215 0.661 1.705 -1.463 -0.043 RESID 560 (G): 0.535 ----- -0.201 -0.462 ----- 0.502 RESID 561 (T): -1.025 0.349 0.877 -1.175 -1.187 0.417 RESID 562 (V): 3.433 -0.278 1.030 0.707 1.049 0.055 RESID 563 (I): 0.296 0.218 1.481 -0.300 -2.131 -0.315 RESID 564 (V): 1.024 -0.241 ----- 0.161 0.451 0.530 RESID 565 (P): ----- -0.162 -0.968 -0.057 0.966 ----- RESID 566 (F): -0.406 0.135 0.391 0.916 0.825 -0.125 RESID 567 (R): -0.572 0.271 -0.143 0.629 0.423 -0.079 RESID 568 (T): -5.184 0.729 0.855 -2.201 1.707 0.111 RESID 569 (V): -5.941 0.123 1.803 0.394 2.413 0.046 RESID 570 (E): -1.817 0.182 0.676 3.189 1.060 0.306 RESID 571 (G): 0.625 ----- 0.619 0.464 ----- -0.643 RESID 572 (T): 2.921 -0.179 3.789 2.365 0.706 1.238 RESID 573 (A): -2.778 0.298 1.083 -0.775 -1.451 1.319 RESID 574 (K): 0.740 0.130 -0.448 -1.665 -0.194 0.526 RESID 575 (G): 3.686 ----- 2.732 -1.179 ----- 1.406 RESID 576 (G): 3.925 ----- 0.707 1.184 ----- 1.075 RESID 577 (G): -6.226 ----- -0.882 -0.036 ----- -0.102 RESID 578 (E): 1.417 -0.029 -1.072 -0.073 -1.725 -0.290 RESID 579 (D): -1.685 0.799 1.815 0.890 0.886 0.855 RESID 580 (F): 2.120 0.379 -0.331 0.249 -0.414 0.762 RESID 581 (E): -0.940 -0.411 -0.651 -0.392 -1.126 -0.313 RESID 582 (D): -2.430 -0.207 -0.099 0.522 0.273 -0.371 RESID 583 (A): -6.021 0.226 -1.227 0.840 1.702 -0.060 RESID 584 (Y): -1.323 -0.056 0.226 0.006 -0.413 0.361 RESID 585 (G): 0.037 ----- 0.143 0.624 ----- 0.068 RESID 586 (E): 0.040 -0.025 -0.321 0.180 -0.235 0.112 RESID 587 (L): 0.478 -0.130 -1.230 -0.145 0.599 0.288 RESID 588 (E): 1.993 0.458 -0.672 -0.643 2.456 -0.129 RESID 589 (F): 2.313 -0.045 0.306 -1.938 -1.225 0.405 RESID 590 (K): -1.946 ----- 0.768 1.468 -2.289 1.199 RESID 591 (N): 1.318 0.296 -0.439 -0.017 1.599 -0.553 RESID 592 (D): 0.244 -0.147 -2.867 2.121 -0.555 0.941 RESID 593 (E): 1.765 0.512 1.257 -0.161 2.982 -0.567 RESID 594 (T): 0.406 0.295 -0.234 -0.924 1.258 0.871 RESID 595 (V): 0.087 0.345 0.505 0.790 -0.101 0.137 RESID 596 (K): -1.446 -0.022 0.589 -0.282 1.354 -0.325 RESID 597 (T): -1.452 -0.045 0.454 0.020 -0.209 -0.070 RESID 598 (I): -0.079 -0.145 0.111 0.757 0.388 0.213 RESID 599 (R): -0.679 0.091 0.372 -0.184 -0.003 -0.283 RESID 600 (V): -2.839 0.312 -0.045 -0.570 1.158 -0.335 RESID 601 (K): 0.742 0.113 -1.325 -0.377 -0.161 0.833 RESID 602 (I): 3.269 -0.019 1.017 0.708 -0.940 -0.211 RESID 603 (V): 8.893 -0.396 ----- 2.692 -0.262 -0.120 RESID 604 (D): 3.858 0.128 ----- 0.154 -2.052 0.686 RESID 611 (Q): 0.319 -0.330 ----- 2.193 -1.993 0.254 RESID 612 (E): -2.340 0.032 0.007 0.103 2.607 -0.588 RESID 613 (N): -8.273 0.426 0.740 -2.488 0.525 0.023 RESID 614 (F): -4.784 -0.290 -1.545 0.397 -0.714 -0.145 RESID 615 (F): 0.715 0.451 1.193 0.352 0.492 0.602 RESID 616 (I): -0.399 -0.490 -0.980 0.965 -2.100 0.948 RESID 617 (A): -0.347 -0.181 1.254 1.821 -0.400 1.041 RESID 618 (L): 0.789 0.353 -0.321 -0.377 0.032 0.140 RESID 619 (G): 0.117 ----- -2.295 -2.529 ----- -0.195 RESID 620 (E): -0.911 -0.346 ----- 1.355 -1.373 -0.124 RESID 621 (P): ----- -0.127 -0.099 -0.453 0.390 ----- RESID 622 (K): 0.847 -0.144 ----- -0.274 -1.922 -0.008 RESID 623 (W): 2.487 0.357 ----- -1.567 0.814 0.317 RESID 624 (M): -0.435 0.097 ----- 0.553 -1.566 0.663 RESID 625 (E): -5.102 -0.097 ----- -0.097 -0.365 -0.902 RESID 626 (R): ----- -0.149 0.291 0.342 1.167 ----- RESID 627 (G): -1.808 ----- -0.597 0.363 ----- 0.044 RESID 628 (I): -1.254 0.182 1.351 -1.794 1.249 -0.759 RESID 629 (S): -5.673 -0.159 1.300 0.731 -1.298 0.165 RESID 630 (E): -1.401 0.017 0.553 0.576 1.514 -0.283 RESID 631 (V): -2.112 0.361 -0.096 -0.724 0.887 -0.039 RESID 632 (T): -0.559 ----- -0.051 -1.214 0.789 0.140 RESID 633 (D): 0.551 -0.064 0.835 0.206 -1.192 0.543 RESID 634 (R): -5.080 -0.088 -0.025 0.387 0.697 -0.724 RESID 635 (K): -2.737 0.002 1.158 -0.594 0.309 -0.081 RESID 636 (L): -0.229 -0.112 1.877 2.148 -2.575 -0.144 RESID 637 (T): -0.972 0.014 -0.359 0.232 0.702 0.385 RESID 638 (V): -0.865 0.190 0.598 -0.880 0.030 -0.130 RESID 639 (E): 1.954 0.141 0.394 -0.458 0.180 0.055 RESID 640 (E): 2.802 -0.061 0.061 0.165 1.583 -0.670 RESID 641 (E): 1.160 0.088 1.123 -0.692 -0.274 0.735 RESID 642 (E): 2.085 0.008 -0.614 0.040 0.217 0.310 RESID 643 (A): -1.589 0.000 0.566 -0.142 -0.253 -0.282 RESID 644 (K): 0.575 -0.060 -0.503 0.675 0.244 -0.170 RESID 645 (R): -0.726 0.115 0.467 -0.745 0.384 0.494 RESID 646 (I): 0.381 0.100 0.807 -1.119 0.284 -0.547 RESID 647 (A): 1.598 0.102 0.671 -0.085 -0.112 0.470 RESID 648 (E): -0.940 0.054 -0.992 -0.809 0.490 -0.176 RESID 649 (M): 1.066 0.014 -0.761 -1.050 -0.663 0.099 RESID 650 (G): 2.967 ----- -2.765 -0.268 ----- 0.003 RESID 651 (K): -2.360 -0.802 ----- -0.983 -0.495 -1.317 RESID 652 (P): ----- 0.907 0.623 -0.410 0.109 ----- RESID 653 (V): -3.363 0.310 0.327 -0.636 3.228 0.158 RESID 654 (L): -0.089 0.510 0.505 -0.414 1.383 0.380 RESID 655 (G): -1.159 ----- -0.136 -0.341 ----- 0.858 RESID 656 (E): 1.558 -0.471 -0.185 1.058 0.294 0.207 RESID 657 (H): 0.237 0.654 ----- -1.473 -0.172 0.509 RESID 658 (P): ----- 0.555 -0.435 1.458 3.160 ----- RESID 659 (K): 2.764 0.480 -1.127 0.580 -0.694 0.327 RESID 660 (L): 6.884 -0.478 0.128 -0.621 -1.738 0.468 RESID 661 (E): 1.757 -0.610 -1.854 -1.114 0.202 0.441 RESID 662 (V): 2.703 -0.850 -0.302 -0.317 -2.567 -0.363 RESID 663 (I): 0.575 -0.390 -0.051 1.021 -1.628 0.067 RESID 664 (I): -0.605 -0.247 ----- 0.033 1.759 0.211 RESID 670 (F): ----- 0.049 -0.398 -0.246 -0.854 ----- RESID 671 (K): 1.199 0.003 -0.149 -0.351 2.348 -0.738 RESID 672 (S): 1.947 0.097 -0.340 -0.419 0.165 0.615 RESID 673 (T): -0.053 0.362 1.568 -0.390 0.058 0.080 RESID 674 (V): -1.336 -0.197 0.069 0.391 -1.417 -0.663 DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 129 Average Difference: 0.145 +/- 2.809 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 146 Average Difference: 0.006 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 116 Average Difference: -0.018 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 135 Average Difference: -0.042 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.619 ppm Count: 121 Average Difference: -0.206 +/- 1.612 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 129 Average Difference: -0.130 +/- 0.512 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 121.667 3.439 RESID 529 (A): HA 4.490 4.490 4.307 0.183 RESID 529 (A): CA 53.394 53.394 52.355 1.039 RESID 529 (A): CB 19.131 19.131 19.112 0.019 RESID 529 (A): H 8.245 8.245 7.428 0.817 RESID 530 (G): N 107.513 107.513 108.734 -1.221 RESID 530 (G): C 171.617 171.617 173.579 -1.962 RESID 530 (G): CA 44.529 44.529 44.317 0.212 RESID 530 (G): H 7.365 7.365 7.684 -0.319 RESID 531 (I): N 121.275 121.275 121.989 -0.714 RESID 531 (I): HA 4.672 4.672 4.428 0.244 RESID 531 (I): C 177.630 177.630 175.439 2.191 RESID 531 (I): CA 60.320 60.320 61.953 -1.633 RESID 531 (I): CB 37.838 37.838 38.644 -0.806 RESID 531 (I): H 8.100 8.100 7.945 0.155 RESID 532 (F): N 126.918 126.918 126.824 0.094 RESID 532 (F): HA 5.333 5.333 5.511 -0.177 RESID 532 (F): C 175.636 175.636 175.271 0.365 RESID 532 (F): CA 57.659 57.659 56.618 1.040 RESID 532 (F): CB 41.159 41.159 42.302 -1.143 RESID 532 (F): H 8.857 8.857 8.241 0.616 RESID 533 (T): N 117.502 117.502 115.588 1.914 RESID 533 (T): HA 4.521 4.521 4.781 -0.260 RESID 533 (T): C 171.776 171.776 172.860 -1.084 RESID 533 (T): CA 60.237 60.237 60.740 -0.503 RESID 533 (T): CB 70.660 70.660 71.052 -0.392 RESID 533 (T): H 8.896 8.896 8.886 0.010 RESID 534 (F): N 123.348 123.348 119.831 3.517 RESID 534 (F): HA 5.256 5.256 5.306 -0.050 RESID 534 (F): C 178.264 178.264 176.398 1.866 RESID 534 (F): CA 60.092 60.092 54.608 5.484 RESID 534 (F): CB 40.134 40.134 40.941 -0.807 RESID 534 (F): H 8.700 8.700 8.867 -0.167 RESID 535 (E): N 119.865 119.865 120.340 -0.475 RESID 535 (E): HA 4.183 4.183 4.115 0.068 RESID 535 (E): CA 59.084 59.084 59.594 -0.510 RESID 535 (E): CB 31.337 31.337 30.302 1.035 RESID 535 (E): H 10.409 10.409 8.700 1.709 RESID 536 (C): N 112.803 112.803 114.554 -1.751 RESID 536 (C): HA 4.034 4.034 4.593 -0.559 RESID 536 (C): CA 54.827 54.827 56.732 -1.905 RESID 536 (C): CB 42.197 42.197 31.019 11.178 RESID 536 (C): H 7.573 7.573 7.747 -0.174 RESID 537 (D): N 111.845 111.845 116.807 -4.962 RESID 537 (D): HA 4.854 4.854 4.998 -0.144 RESID 537 (D): CA 55.291 55.291 53.980 1.311 RESID 537 (D): CB 42.321 42.321 41.809 0.512 RESID 537 (D): H 7.842 7.842 8.518 -0.676 RESID 538 (T): N 116.258 116.258 115.660 0.598 RESID 538 (T): HA 5.499 5.499 5.113 0.386 RESID 538 (T): CA 61.435 61.435 61.905 -0.470 RESID 538 (T): CB 72.869 72.869 71.576 1.294 RESID 538 (T): H 7.267 7.267 7.599 -0.332 RESID 539 (I): N 124.508 124.508 122.911 1.597 RESID 539 (I): HA 4.598 4.598 4.579 0.019 RESID 539 (I): CA 59.533 59.533 59.655 -0.122 RESID 539 (I): CB 42.799 42.799 41.733 1.066 RESID 539 (I): H 8.999 8.999 9.066 -0.067 RESID 540 (H): N 124.190 124.190 123.971 0.219 RESID 540 (H): HA 5.411 5.411 5.603 -0.192 RESID 540 (H): CA 54.368 54.368 55.092 -0.724 RESID 540 (H): CB 30.304 30.304 32.185 -1.881 RESID 540 (H): H 8.448 8.448 8.696 -0.248 RESID 541 (V): N 117.397 117.397 119.415 -2.018 RESID 541 (V): HA 4.675 4.675 4.955 -0.280 RESID 541 (V): C 173.626 173.626 174.295 -0.669 RESID 541 (V): CA 58.740 58.740 59.280 -0.540 RESID 541 (V): CB 36.067 36.067 34.988 1.079 RESID 541 (V): H 9.251 9.251 9.022 0.229 RESID 542 (S): N 116.666 116.666 114.232 2.434 RESID 542 (S): HA 4.462 4.462 5.036 -0.574 RESID 542 (S): C 176.302 176.302 175.462 0.840 RESID 542 (S): CA 57.219 57.219 56.944 0.275 RESID 542 (S): CB 63.946 63.946 65.828 -1.882 RESID 542 (S): H 8.264 8.264 8.591 -0.327 RESID 543 (E): N 125.811 125.811 122.408 3.403 RESID 543 (E): HA 3.840 3.840 4.123 -0.283 RESID 543 (E): C 175.878 175.878 178.706 -2.828 RESID 543 (E): CA 58.136 58.136 59.005 -0.869 RESID 543 (E): CB 30.006 30.006 29.225 0.781 RESID 543 (E): H 8.699 8.699 8.992 -0.293 RESID 544 (S): N 108.983 108.983 114.823 -5.840 RESID 544 (S): HA 4.362 4.362 4.247 0.115 RESID 544 (S): C 175.049 175.049 175.781 -0.732 RESID 544 (S): CA 57.579 57.579 60.617 -3.038 RESID 544 (S): CB 63.680 63.680 62.092 1.588 RESID 544 (S): H 7.884 7.884 8.604 -0.720 RESID 545 (I): N 121.625 121.625 120.673 0.952 RESID 545 (I): HA 3.970 3.970 3.868 0.102 RESID 545 (I): C 174.330 174.330 177.028 -2.698 RESID 545 (I): CA 63.143 63.143 62.909 0.234 RESID 545 (I): CB 39.126 39.126 37.752 1.374 RESID 545 (I): H 7.560 7.560 7.427 0.133 RESID 546 (G): N 112.886 112.886 108.470 4.416 RESID 546 (G): C 172.439 172.439 172.923 -0.484 RESID 546 (G): CA 46.135 46.135 46.298 -0.164 RESID 546 (G): H 8.632 8.632 8.242 0.390 RESID 547 (V): N 125.744 125.744 122.087 3.657 RESID 547 (V): HA 4.495 4.495 4.791 -0.296 RESID 547 (V): C 175.111 175.111 175.329 -0.218 RESID 547 (V): CA 61.410 61.410 61.416 -0.006 RESID 547 (V): CB 33.597 33.597 34.749 -1.152 RESID 547 (V): H 7.926 7.926 7.594 0.332 RESID 548 (M): N 127.617 127.617 126.932 0.685 RESID 548 (M): HA 4.572 4.572 4.857 -0.285 RESID 548 (M): C 173.606 173.606 174.946 -1.340 RESID 548 (M): CA 54.344 54.344 54.404 -0.059 RESID 548 (M): CB 35.116 35.116 35.239 -0.123 RESID 548 (M): H 9.067 9.067 8.949 0.118 RESID 549 (E): N 123.813 123.813 121.906 1.907 RESID 549 (E): HA 5.275 5.275 5.551 -0.276 RESID 549 (E): C 175.567 175.567 175.412 0.155 RESID 549 (E): CA 55.009 55.009 54.299 0.710 RESID 549 (E): CB 32.791 32.791 33.962 -1.171 RESID 549 (E): H 8.456 8.456 8.530 -0.074 RESID 550 (V): N 120.851 120.851 119.392 1.459 RESID 550 (V): HA 4.574 4.574 4.323 0.251 RESID 550 (V): C 174.302 174.302 173.936 0.366 RESID 550 (V): CA 59.507 59.507 59.174 0.333 RESID 550 (V): CB 35.123 35.123 34.576 0.547 RESID 550 (V): H 8.906 8.906 8.334 0.572 RESID 551 (K): N 121.748 121.748 126.243 -4.495 RESID 551 (K): HA 4.705 4.705 4.590 0.115 RESID 551 (K): C 175.710 175.710 175.631 0.079 RESID 551 (K): CA 56.476 56.476 55.680 0.796 RESID 551 (K): CB 34.874 34.874 33.364 1.510 RESID 551 (K): H 8.570 8.570 8.450 0.120 RESID 552 (V): N 121.485 121.485 124.643 -3.158 RESID 552 (V): HA 4.013 4.013 4.613 -0.600 RESID 552 (V): C 174.213 174.213 175.043 -0.830 RESID 552 (V): CA 62.624 62.624 61.585 1.039 RESID 552 (V): CB 33.168 33.168 32.318 0.850 RESID 552 (V): H 8.920 8.920 8.893 0.027 RESID 553 (L): N 125.296 125.296 126.425 -1.129 RESID 553 (L): HA 4.882 4.882 5.072 -0.190 RESID 553 (L): C 174.656 174.656 175.583 -0.927 RESID 553 (L): CA 53.946 53.946 53.222 0.723 RESID 553 (L): CB 43.713 43.713 45.701 -1.988 RESID 553 (L): H 8.844 8.844 9.373 -0.529 RESID 554 (R): N 122.811 122.811 120.029 2.782 RESID 554 (R): HA 3.797 3.797 5.203 -1.406 RESID 554 (R): C 175.732 175.732 175.076 0.656 RESID 554 (R): CA 53.663 53.663 53.934 -0.272 RESID 554 (R): CB 33.848 33.848 33.151 0.697 RESID 554 (R): H 8.135 8.135 8.435 -0.300 RESID 555 (T): N 118.980 118.980 115.158 3.822 RESID 555 (T): HA 4.679 4.679 4.434 0.245 RESID 555 (T): C 174.418 174.418 176.140 -1.722 RESID 555 (T): CA 60.086 60.086 61.234 -1.148 RESID 555 (T): CB 71.330 71.330 70.215 1.115 RESID 555 (T): H 8.911 8.911 8.081 0.830 RESID 556 (S): N 112.158 112.158 116.398 -4.240 RESID 556 (S): HA 3.751 3.751 4.389 -0.638 RESID 556 (S): C 174.080 174.080 174.564 -0.484 RESID 556 (S): CA 62.080 62.080 58.951 3.129 RESID 556 (S): H 8.661 8.661 8.523 0.138 RESID 557 (G): N 108.479 108.479 108.133 0.346 RESID 557 (G): C 171.501 171.501 173.089 -1.588 RESID 557 (G): CA 45.598 45.598 44.026 1.572 RESID 557 (G): H 7.715 7.715 8.116 -0.401 RESID 558 (A): N 121.977 121.977 123.339 -1.362 RESID 558 (A): HA 4.567 4.567 4.306 0.261 RESID 558 (A): C 176.241 176.241 176.859 -0.618 RESID 558 (A): CA 49.870 49.870 52.596 -2.727 RESID 558 (A): CB 19.889 19.889 18.578 1.311 RESID 558 (A): H 8.037 8.037 7.459 0.578 RESID 559 (R): N 119.461 119.461 125.411 -5.950 RESID 559 (R): HA 4.445 4.445 4.604 -0.159 RESID 559 (R): C 176.962 176.962 175.628 1.334 RESID 559 (R): CA 56.574 56.574 55.415 1.159 RESID 559 (R): CB 30.524 30.524 32.248 -1.724 RESID 559 (R): H 8.056 8.056 8.080 -0.024 RESID 560 (G): N 114.916 114.916 113.302 1.614 RESID 560 (G): C 173.239 173.239 172.955 0.284 RESID 560 (G): CA 44.755 44.755 44.789 -0.034 RESID 560 (G): H 9.305 9.305 8.549 0.756 RESID 561 (T): N 116.156 116.156 117.630 -1.474 RESID 561 (T): HA 5.802 5.802 5.227 0.575 RESID 561 (T): C 174.797 174.797 174.107 0.690 RESID 561 (T): CA 61.473 61.473 62.377 -0.904 RESID 561 (T): CB 69.910 69.910 70.949 -1.039 RESID 561 (T): H 8.751 8.751 8.235 0.516 RESID 562 (V): N 128.765 128.765 126.954 1.811 RESID 562 (V): HA 4.983 4.983 5.037 -0.054 RESID 562 (V): C 174.086 174.086 173.866 0.220 RESID 562 (V): CA 60.297 60.297 61.458 -1.161 RESID 562 (V): CB 36.488 36.488 36.180 0.308 RESID 562 (V): H 9.577 9.577 9.486 0.091 RESID 563 (I): N 126.678 126.678 126.498 0.180 RESID 563 (I): HA 5.269 5.269 5.186 0.083 RESID 563 (I): C 175.626 175.626 173.988 1.638 RESID 563 (I): CA 58.481 58.481 59.028 -0.547 RESID 563 (I): CB 39.476 39.476 41.623 -2.147 RESID 563 (I): H 8.845 8.845 9.225 -0.380 RESID 564 (V): N 127.918 127.918 127.252 0.666 RESID 564 (V): HA 4.415 4.415 4.634 -0.219 RESID 564 (V): CA 59.018 59.018 58.712 0.306 RESID 564 (V): CB 34.655 34.655 34.121 0.534 RESID 564 (V): H 9.327 9.327 8.958 0.369 RESID 565 (P): HA 5.206 5.206 5.393 -0.187 RESID 565 (P): C 175.686 175.686 176.579 -0.893 RESID 565 (P): CA 62.115 62.115 62.042 0.073 RESID 565 (P): CB 33.384 33.384 32.667 0.717 RESID 566 (F): N 115.589 115.589 115.178 0.411 RESID 566 (F): HA 5.837 5.837 5.752 0.085 RESID 566 (F): C 173.985 173.985 173.439 0.546 RESID 566 (F): CA 56.602 56.602 55.764 0.838 RESID 566 (F): CB 44.080 44.080 43.297 0.783 RESID 566 (F): H 8.494 8.494 8.582 -0.088 RESID 567 (R): N 115.601 115.601 116.014 -0.413 RESID 567 (R): HA 5.486 5.486 5.242 0.244 RESID 567 (R): C 175.280 175.280 175.486 -0.206 RESID 567 (R): CA 55.483 55.483 54.805 0.678 RESID 567 (R): CB 33.484 33.484 33.251 0.233 RESID 567 (R): H 8.608 8.608 8.931 -0.323 RESID 568 (T): N 111.816 111.816 117.628 -5.812 RESID 568 (T): HA 5.511 5.511 4.558 0.953 RESID 568 (T): C 175.407 175.407 174.516 0.891 RESID 568 (T): CA 60.831 60.831 63.557 -2.726 RESID 568 (T): CB 71.329 71.329 69.038 2.291 RESID 568 (T): H 8.488 8.488 8.376 0.112 RESID 569 (V): N 122.594 122.594 128.489 -5.895 RESID 569 (V): HA 4.484 4.484 4.364 0.120 RESID 569 (V): C 176.060 176.060 174.327 1.733 RESID 569 (V): CA 61.574 61.574 61.012 0.562 RESID 569 (V): CB 36.252 36.252 33.901 2.351 RESID 569 (V): H 9.386 9.386 9.297 0.089 RESID 570 (E): N 125.308 125.308 127.479 -2.171 RESID 570 (E): HA 4.530 4.530 4.417 0.113 RESID 570 (E): C 176.554 176.554 175.784 0.770 RESID 570 (E): CA 58.796 58.796 55.419 3.377 RESID 570 (E): CB 30.491 30.491 29.613 0.877 RESID 570 (E): H 9.057 9.057 8.919 0.138 RESID 571 (G): N 112.019 112.019 110.816 1.203 RESID 571 (G): C 175.080 175.080 174.437 0.643 RESID 571 (G): CA 46.187 46.187 45.315 0.873 RESID 571 (G): H 7.712 7.712 8.304 -0.592 RESID 572 (T): N 119.895 119.895 117.773 2.122 RESID 572 (T): HA 4.365 4.365 4.634 -0.269 RESID 572 (T): C 176.824 176.824 172.832 3.992 RESID 572 (T): CA 63.722 63.722 61.234 2.488 RESID 572 (T): CB 69.515 69.515 68.757 0.758 RESID 572 (T): H 8.959 8.959 8.136 0.823 RESID 573 (A): N 125.682 125.682 129.289 -3.607 RESID 573 (A): HA 4.755 4.755 4.742 0.013 RESID 573 (A): C 176.378 176.378 175.703 0.675 RESID 573 (A): CA 51.093 51.093 52.295 -1.202 RESID 573 (A): CB 19.157 19.157 20.359 -1.202 RESID 573 (A): H 9.537 9.537 8.493 1.044 RESID 574 (K): N 121.739 121.739 120.710 1.029 RESID 574 (K): HA 4.536 4.536 4.469 0.067 RESID 574 (K): C 176.900 176.900 177.596 -0.696 RESID 574 (K): CA 53.714 53.714 55.494 -1.780 RESID 574 (K): CB 34.079 34.079 33.712 0.367 RESID 574 (K): H 9.681 9.681 8.538 1.143 RESID 575 (G): N 112.121 112.121 108.352 3.769 RESID 575 (G): C 177.301 177.301 174.281 3.020 RESID 575 (G): CA 42.909 42.909 44.367 -1.458 RESID 575 (G): H 9.328 9.328 8.140 1.188 RESID 576 (G): N 111.344 111.344 109.087 2.257 RESID 576 (G): C 175.524 175.524 175.117 0.407 RESID 576 (G): CA 46.970 46.970 46.716 0.254 RESID 576 (G): H 9.250 9.250 8.452 0.798 RESID 577 (G): N 104.364 104.364 110.567 -6.203 RESID 577 (G): C 173.186 173.186 173.816 -0.630 RESID 577 (G): CA 44.785 44.785 44.878 -0.093 RESID 577 (G): H 7.980 7.980 8.083 -0.103 RESID 578 (E): N 121.636 121.636 120.374 1.262 RESID 578 (E): HA 4.221 4.221 4.183 0.038 RESID 578 (E): C 175.506 175.506 175.993 -0.487 RESID 578 (E): CA 58.572 58.572 58.270 0.301 RESID 578 (E): CB 28.251 28.251 30.798 -2.547 RESID 578 (E): H 7.230 7.230 7.686 -0.456 RESID 579 (D): N 111.867 111.867 113.786 -1.919 RESID 579 (D): HA 5.384 5.384 4.601 0.783 RESID 579 (D): C 176.690 176.690 175.213 1.477 RESID 579 (D): CA 55.157 55.157 54.809 0.348 RESID 579 (D): CB 42.846 42.846 42.239 0.607 RESID 579 (D): H 8.645 8.645 7.987 0.658 RESID 580 (F): N 116.532 116.532 115.160 1.372 RESID 580 (F): HA 4.996 4.996 5.216 -0.220 RESID 580 (F): C 173.037 173.037 173.561 -0.524 RESID 580 (F): CA 56.284 56.284 54.520 1.764 RESID 580 (F): CB 40.029 40.029 41.318 -1.289 RESID 580 (F): H 7.630 7.630 6.816 0.814 RESID 581 (E): N 119.916 119.916 121.373 -1.457 RESID 581 (E): HA 4.256 4.256 4.768 -0.512 RESID 581 (E): C 175.507 175.507 176.325 -0.818 RESID 581 (E): CA 55.237 55.237 55.542 -0.305 RESID 581 (E): CB 30.264 30.264 31.392 -1.128 RESID 581 (E): H 8.297 8.297 8.733 -0.436 RESID 582 (D): N 124.005 124.005 126.661 -2.656 RESID 582 (D): HA 4.473 4.473 4.661 -0.188 RESID 582 (D): C 175.392 175.392 175.147 0.245 RESID 582 (D): CA 55.604 55.604 54.594 1.010 RESID 582 (D): CB 41.622 41.622 41.549 0.073 RESID 582 (D): H 8.353 8.353 8.525 -0.172 RESID 583 (A): N 124.597 124.597 129.806 -5.209 RESID 583 (A): HA 4.913 4.913 4.632 0.281 RESID 583 (A): C 174.334 174.334 175.720 -1.386 RESID 583 (A): CA 51.847 51.847 50.957 0.890 RESID 583 (A): CB 22.199 22.199 20.427 1.772 RESID 583 (A): H 8.657 8.657 8.126 0.531 RESID 584 (Y): N 118.797 118.797 120.695 -1.898 RESID 584 (Y): HA 4.750 4.750 4.857 -0.107 RESID 584 (Y): C 174.440 174.440 174.246 0.194 RESID 584 (Y): CA 55.517 55.517 55.417 0.099 RESID 584 (Y): CB 40.191 40.191 40.717 -0.526 RESID 584 (Y): H 7.913 7.913 7.653 0.260 RESID 585 (G): N 107.684 107.684 107.638 0.046 RESID 585 (G): C 171.312 171.312 171.221 0.091 RESID 585 (G): CA 45.414 45.414 44.768 0.646 RESID 585 (G): H 7.101 7.101 7.073 0.028 RESID 586 (E): N 119.311 119.311 119.488 -0.177 RESID 586 (E): HA 4.858 4.858 4.806 0.052 RESID 586 (E): C 175.356 175.356 175.730 -0.374 RESID 586 (E): CA 55.158 55.158 55.170 -0.012 RESID 586 (E): CB 33.022 33.022 32.758 0.264 RESID 586 (E): H 8.472 8.472 8.372 0.100 RESID 587 (L): N 124.179 124.179 124.382 -0.203 RESID 587 (L): HA 4.603 4.603 4.695 -0.092 RESID 587 (L): C 175.087 175.087 175.718 -0.631 RESID 587 (L): CA 53.343 53.343 53.512 -0.169 RESID 587 (L): CB 44.581 44.581 44.186 0.395 RESID 587 (L): H 8.963 8.963 8.750 0.213 RESID 588 (E): N 125.384 125.384 124.899 0.485 RESID 588 (E): HA 4.860 4.860 4.449 0.411 RESID 588 (E): C 174.493 174.493 175.016 -0.523 RESID 588 (E): CA 55.222 55.222 56.395 -1.173 RESID 588 (E): CB 31.439 31.439 30.640 0.799 RESID 588 (E): H 8.740 8.740 8.745 -0.005 RESID 589 (F): N 127.941 127.941 125.207 2.734 RESID 589 (F): HA 4.750 4.750 4.952 -0.202 RESID 589 (F): C 175.073 175.073 175.095 -0.022 RESID 589 (F): CA 56.483 56.483 57.239 -0.756 RESID 589 (F): CB 39.888 39.888 42.168 -2.280 RESID 589 (F): H 9.476 9.476 9.423 0.053 RESID 590 (K): N 121.653 121.653 121.674 -0.021 RESID 590 (K): C 176.871 176.871 175.703 1.168 RESID 590 (K): CA 55.738 55.738 54.687 1.052 RESID 590 (K): CB 33.296 33.296 35.327 -2.031 RESID 590 (K): H 9.276 9.276 8.489 0.787 RESID 591 (N): N 120.637 120.637 118.681 1.956 RESID 591 (N): HA 4.721 4.721 4.448 0.273 RESID 591 (N): C 176.269 176.269 176.779 -0.510 RESID 591 (N): CA 56.270 56.270 56.053 0.217 RESID 591 (N): CB 40.229 40.229 38.718 1.511 RESID 591 (N): H 8.354 8.354 8.890 -0.536 RESID 592 (D): N 118.670 118.670 118.166 0.504 RESID 592 (D): HA 4.482 4.482 4.614 -0.132 RESID 592 (D): C 175.204 175.204 177.563 -2.359 RESID 592 (D): CA 57.692 57.692 56.148 1.544 RESID 592 (D): CB 40.237 40.237 40.836 -0.599 RESID 592 (D): H 9.453 9.453 8.477 0.976 RESID 593 (E): N 120.467 120.467 118.377 2.090 RESID 593 (E): HA 4.679 4.679 4.203 0.476 RESID 593 (E): C 178.504 178.504 177.188 1.316 RESID 593 (E): CA 57.324 57.324 56.987 0.337 RESID 593 (E): CB 31.216 31.216 28.307 2.909 RESID 593 (E): H 8.265 8.265 8.896 -0.630 RESID 594 (T): N 111.250 111.250 111.203 0.047 RESID 594 (T): HA 4.895 4.895 4.576 0.319 RESID 594 (T): C 173.546 173.546 173.878 -0.332 RESID 594 (T): CA 62.349 62.349 63.278 -0.929 RESID 594 (T): CB 70.566 70.566 68.891 1.675 RESID 594 (T): H 8.849 8.849 7.808 1.041 RESID 595 (V): N 119.885 119.885 119.496 0.389 RESID 595 (V): HA 5.473 5.473 4.821 0.652 RESID 595 (V): C 174.332 174.332 174.775 -0.443 RESID 595 (V): CA 61.526 61.526 61.264 0.262 RESID 595 (V): CB 35.050 35.050 33.264 1.786 RESID 595 (V): H 7.606 7.606 7.541 0.065 RESID 596 (K): N 125.638 125.638 127.915 -2.277 RESID 596 (K): HA 4.633 4.633 4.736 -0.103 RESID 596 (K): C 174.742 174.742 174.139 0.603 RESID 596 (K): CA 53.347 53.347 54.258 -0.911 RESID 596 (K): CB 37.385 37.385 36.581 0.804 RESID 596 (K): H 8.481 8.481 8.499 -0.018 RESID 597 (T): N 110.601 110.601 112.419 -1.818 RESID 597 (T): HA 5.306 5.306 5.368 -0.062 RESID 597 (T): C 173.730 173.730 173.501 0.229 RESID 597 (T): CA 60.180 60.180 60.434 -0.254 RESID 597 (T): CB 71.976 71.976 72.192 -0.216 RESID 597 (T): H 7.941 7.941 8.096 -0.155 RESID 598 (I): N 122.366 122.366 122.753 -0.387 RESID 598 (I): HA 3.787 3.787 3.923 -0.136 RESID 598 (I): C 174.183 174.183 174.234 -0.051 RESID 598 (I): CA 60.706 60.706 60.038 0.668 RESID 598 (I): CB 41.595 41.595 40.962 0.633 RESID 598 (I): H 8.779 8.779 8.306 0.473 RESID 599 (R): N 125.661 125.661 126.973 -1.312 RESID 599 (R): HA 5.421 5.421 5.338 0.083 RESID 599 (R): C 175.780 175.780 175.292 0.488 RESID 599 (R): CA 54.413 54.413 54.755 -0.342 RESID 599 (R): CB 32.629 32.629 32.591 0.038 RESID 599 (R): H 8.086 8.086 8.282 -0.196 RESID 600 (V): N 121.446 121.446 122.303 -0.857 RESID 600 (V): HA 4.686 4.686 4.287 0.399 RESID 600 (V): C 174.641 174.641 174.078 0.563 RESID 600 (V): CA 60.556 60.556 60.822 -0.266 RESID 600 (V): CB 36.179 36.179 35.421 0.758 RESID 600 (V): H 8.438 8.438 8.664 -0.226 RESID 601 (K): N 129.467 129.467 127.384 2.083 RESID 601 (K): HA 4.594 4.594 4.885 -0.291 RESID 601 (K): C 174.488 174.488 175.499 -1.011 RESID 601 (K): CA 56.530 56.530 55.712 0.818 RESID 601 (K): CB 33.186 33.186 33.960 -0.774 RESID 601 (K): H 9.522 9.522 8.701 0.821 RESID 602 (I): N 128.157 128.157 126.269 1.888 RESID 602 (I): HA 4.307 4.307 4.260 0.047 RESID 602 (I): C 176.545 176.545 175.225 1.320 RESID 602 (I): CA 58.680 58.680 58.642 0.038 RESID 602 (I): CB 37.293 37.293 37.623 -0.330 RESID 602 (I): H 8.358 8.358 8.589 -0.231 RESID 603 (V): N 130.657 130.657 125.805 4.852 RESID 603 (V): HA 3.880 3.880 4.185 -0.305 RESID 603 (V): CA 63.148 63.148 60.777 2.371 RESID 603 (V): CB 32.598 32.598 33.538 -0.940 RESID 603 (V): H 7.872 7.872 8.441 -0.569 RESID 604 (D): N 128.412 128.412 125.577 2.835 RESID 604 (D): HA 4.847 4.847 4.510 0.337 RESID 604 (D): CA 52.989 52.989 54.898 -1.909 RESID 604 (D): CB 40.805 40.805 41.517 -0.712 RESID 604 (D): H 8.756 8.756 8.283 0.473 RESID 611 (Q): N 118.441 118.441 127.463 -9.022 RESID 611 (Q): HA 4.395 4.395 4.515 -0.120 RESID 611 (Q): CA 57.887 57.887 55.954 1.933 RESID 611 (Q): CB 29.486 29.486 28.768 0.718 RESID 611 (Q): H 8.153 8.153 8.659 -0.506 RESID 612 (E): N 123.091 123.091 124.674 -1.583 RESID 612 (E): HA 4.676 4.676 4.508 0.168 RESID 612 (E): C 174.635 174.635 175.333 -0.698 RESID 612 (E): CA 54.730 54.730 55.050 -0.320 RESID 612 (E): CB 35.671 35.671 31.787 3.884 RESID 612 (E): H 7.741 7.741 8.010 -0.269 RESID 613 (N): N 116.331 116.331 120.615 -4.284 RESID 613 (N): HA 6.169 6.169 5.806 0.363 RESID 613 (N): C 174.069 174.069 173.401 0.668 RESID 613 (N): CA 50.206 50.206 52.502 -2.296 RESID 613 (N): CB 42.024 42.024 42.341 -0.317 RESID 613 (N): H 8.548 8.548 9.016 -0.468 RESID 614 (F): N 116.925 116.925 120.587 -3.662 RESID 614 (F): HA 4.479 4.479 4.760 -0.281 RESID 614 (F): C 170.555 170.555 172.128 -1.573 RESID 614 (F): CA 56.790 56.790 56.417 0.373 RESID 614 (F): CB 40.697 40.697 41.674 -0.977 RESID 614 (F): H 8.598 8.598 8.846 -0.248 RESID 615 (F): N 115.300 115.300 114.094 1.206 RESID 615 (F): HA 5.791 5.791 5.450 0.341 RESID 615 (F): C 175.558 175.558 174.220 1.338 RESID 615 (F): CA 55.320 55.320 55.277 0.043 RESID 615 (F): CB 43.092 43.092 42.594 0.498 RESID 615 (F): H 9.388 9.388 8.771 0.617 RESID 616 (I): N 119.503 119.503 119.324 0.179 RESID 616 (I): HA 4.714 4.714 5.169 -0.455 RESID 616 (I): C 173.969 173.969 174.790 -0.821 RESID 616 (I): CA 61.377 61.377 60.309 1.068 RESID 616 (I): CB 39.034 39.034 41.547 -2.513 RESID 616 (I): H 9.149 9.149 8.202 0.947 RESID 617 (A): N 129.111 129.111 128.877 0.234 RESID 617 (A): HA 5.202 5.202 5.483 -0.281 RESID 617 (A): C 177.331 177.331 176.254 1.077 RESID 617 (A): CA 51.188 51.188 49.309 1.879 RESID 617 (A): CB 21.703 21.703 22.307 -0.604 RESID 617 (A): H 9.404 9.404 8.537 0.867 RESID 618 (L): N 121.556 121.556 121.639 -0.083 RESID 618 (L): HA 5.166 5.166 4.806 0.360 RESID 618 (L): C 177.673 177.673 178.055 -0.382 RESID 618 (L): CA 54.179 54.179 54.769 -0.590 RESID 618 (L): CB 42.634 42.634 42.403 0.231 RESID 618 (L): H 8.062 8.062 8.026 0.036 RESID 619 (G): N 110.294 110.294 110.639 -0.345 RESID 619 (G): C 171.055 171.055 173.396 -2.341 RESID 619 (G): CA 43.099 43.099 45.635 -2.535 RESID 619 (G): H 8.552 8.552 8.750 -0.198 RESID 620 (E): N 116.697 116.697 117.815 -1.118 RESID 620 (E): HA 4.305 4.305 4.642 -0.337 RESID 620 (E): CA 54.652 54.652 53.206 1.446 RESID 620 (E): CB 29.986 29.986 31.332 -1.346 RESID 620 (E): H 7.838 7.838 7.974 -0.136 RESID 621 (P): HA 4.591 4.591 4.605 -0.014 RESID 621 (P): C 175.934 175.934 176.108 -0.174 RESID 621 (P): CA 62.137 62.137 62.473 -0.336 RESID 621 (P): CB 33.017 33.017 32.249 0.768 RESID 622 (K): N 121.759 121.759 122.677 -0.918 RESID 622 (K): HA 4.661 4.661 4.725 -0.064 RESID 622 (K): CA 54.880 54.880 54.900 -0.020 RESID 622 (K): CB 34.923 34.923 36.450 -1.526 RESID 622 (K): H 9.062 9.062 9.005 0.057 RESID 623 (W): N 128.407 128.407 125.016 3.391 RESID 623 (W): HA 5.113 5.113 4.771 0.342 RESID 623 (W): CA 54.687 54.687 56.123 -1.436 RESID 623 (W): CB 30.678 30.678 29.678 1.000 RESID 623 (W): H 9.291 9.291 8.834 0.457 RESID 624 (M): N 125.886 125.886 126.270 -0.384 RESID 624 (M): HA 4.694 4.694 4.687 0.007 RESID 624 (M): CA 54.868 54.868 54.416 0.452 RESID 624 (M): CB 31.452 31.452 33.085 -1.633 RESID 624 (M): H 8.753 8.753 8.189 0.564 RESID 625 (E): N 119.478 119.478 122.336 -2.858 RESID 625 (E): HA 4.220 4.220 4.485 -0.265 RESID 625 (E): CA 56.041 56.041 55.594 0.446 RESID 625 (E): CB 30.733 30.733 32.715 -1.982 RESID 625 (E): H 7.328 7.328 7.767 -0.439 RESID 626 (R): HA 3.962 3.962 3.801 0.161 RESID 626 (R): C 176.645 176.645 175.934 0.711 RESID 626 (R): CA 56.462 56.462 57.019 -0.557 RESID 626 (R): CB 30.638 30.638 27.937 2.701 RESID 627 (G): N 108.692 108.692 110.230 -1.538 RESID 627 (G): C 174.095 174.095 174.795 -0.700 RESID 627 (G): CA 45.483 45.483 45.103 0.380 RESID 627 (G): H 8.374 8.374 8.172 0.202 RESID 628 (I): N 118.767 118.767 118.646 0.121 RESID 628 (I): HA 4.235 4.235 3.754 0.481 RESID 628 (I): C 176.136 176.136 176.857 -0.721 RESID 628 (I): CA 60.878 60.878 63.300 -2.422 RESID 628 (I): CB 39.271 39.271 38.482 0.789 RESID 628 (I): H 7.798 7.798 8.418 -0.620 RESID 629 (S): N 119.432 119.432 113.549 5.883 RESID 629 (S): HA 4.453 4.453 4.016 0.437 RESID 629 (S): C 174.236 174.236 173.261 0.975 RESID 629 (S): CA 58.393 58.393 59.827 -1.434 RESID 629 (S): CB 63.776 63.776 62.655 1.121 RESID 629 (S): H 8.338 8.338 7.979 0.359 RESID 630 (E): N 123.280 123.280 121.539 1.741 RESID 630 (E): HA 4.349 4.349 4.528 -0.179 RESID 630 (E): C 176.323 176.323 175.495 0.828 RESID 630 (E): CA 56.538 56.538 55.664 0.874 RESID 630 (E): CB 30.468 30.468 31.357 -0.889 RESID 630 (E): H 8.411 8.411 8.456 -0.045 RESID 631 (V): N 121.838 121.838 127.247 -5.409 RESID 631 (V): HA 4.203 4.203 4.353 -0.150 RESID 631 (V): C 176.411 176.411 175.089 1.322 RESID 631 (V): CA 62.509 62.509 61.828 0.681 RESID 631 (V): CB 32.679 32.679 31.831 0.848 RESID 631 (V): H 8.203 8.203 8.616 -0.413 RESID 632 (T): N 116.733 116.733 118.905 -2.172 RESID 632 (T): C 174.523 174.523 175.303 -0.780 RESID 632 (T): CA 61.638 61.638 63.777 -2.139 RESID 632 (T): CB 70.035 70.035 70.552 -0.516 RESID 632 (T): H 8.286 8.286 8.403 -0.117 RESID 633 (D): N 121.548 121.548 122.104 -0.556 RESID 633 (D): HA 4.610 4.610 4.529 0.081 RESID 633 (D): C 175.472 175.472 176.658 -1.186 RESID 633 (D): CA 54.370 54.370 55.332 -0.962 RESID 633 (D): CB 40.856 40.856 40.479 0.377 RESID 633 (D): H 8.355 8.355 8.466 -0.111 RESID 634 (R): N 118.365 118.365 120.330 -1.965 RESID 634 (R): HA 4.420 4.420 4.342 0.078 RESID 634 (R): C 175.259 175.259 175.616 -0.357 RESID 634 (R): CA 55.504 55.504 54.665 0.839 RESID 634 (R): CB 31.159 31.159 27.875 3.284 RESID 634 (R): H 7.767 7.767 7.995 -0.228 RESID 635 (K): N 121.629 121.629 123.770 -2.141 RESID 635 (K): HA 4.328 4.328 4.193 0.135 RESID 635 (K): C 176.757 176.757 175.596 1.161 RESID 635 (K): CA 56.207 56.207 56.397 -0.190 RESID 635 (K): CB 32.705 32.705 32.310 0.395 RESID 635 (K): H 8.315 8.315 7.846 0.469 RESID 636 (L): N 124.700 124.700 125.362 -0.662 RESID 636 (L): HA 4.526 4.526 4.668 -0.142 RESID 636 (L): C 178.439 178.439 176.198 2.241 RESID 636 (L): CA 55.062 55.062 52.784 2.278 RESID 636 (L): CB 42.534 42.534 45.289 -2.755 RESID 636 (L): H 8.367 8.367 8.293 0.074 RESID 637 (T): N 114.124 114.124 115.422 -1.298 RESID 637 (T): HA 4.453 4.453 4.353 0.100 RESID 637 (T): C 175.386 175.386 175.719 -0.333 RESID 637 (T): CA 61.340 61.340 62.417 -1.077 RESID 637 (T): CB 70.821 70.821 69.968 0.853 RESID 637 (T): H 8.790 8.790 8.138 0.652 RESID 638 (V): N 120.499 120.499 120.793 -0.294 RESID 638 (V): HA 3.974 3.974 4.285 -0.311 RESID 638 (V): C 178.076 178.076 177.140 0.936 RESID 638 (V): CA 65.198 65.198 64.402 0.796 RESID 638 (V): CB 32.024 32.024 31.935 0.089 RESID 638 (V): H 8.434 8.434 8.515 -0.081 RESID 639 (E): N 120.927 120.927 120.146 0.781 RESID 639 (E): HA 4.177 4.177 4.100 0.077 RESID 639 (E): C 179.289 179.289 178.700 0.589 RESID 639 (E): CA 59.355 59.355 59.952 -0.597 RESID 639 (E): CB 29.356 29.356 28.838 0.518 RESID 639 (E): H 8.605 8.605 8.425 0.180 RESID 640 (E): N 121.569 121.569 118.876 2.693 RESID 640 (E): HA 4.087 4.087 4.126 -0.039 RESID 640 (E): C 179.220 179.220 179.005 0.215 RESID 640 (E): CA 58.880 58.880 59.048 -0.168 RESID 640 (E): CB 30.705 30.705 28.915 1.790 RESID 640 (E): H 8.030 8.030 8.615 -0.585 RESID 641 (E): N 121.178 121.178 119.035 2.143 RESID 641 (E): HA 4.038 4.038 3.991 0.047 RESID 641 (E): C 179.216 179.216 178.626 0.590 RESID 641 (E): CA 59.503 59.503 59.870 -0.367 RESID 641 (E): CB 29.494 29.494 29.862 -0.368 RESID 641 (E): H 8.704 8.704 8.103 0.601 RESID 642 (E): N 120.728 120.728 118.866 1.862 RESID 642 (E): HA 4.193 4.193 4.145 0.048 RESID 642 (E): C 178.111 178.111 178.739 -0.628 RESID 642 (E): CA 58.929 58.929 58.977 -0.048 RESID 642 (E): CB 29.366 29.366 29.261 0.105 RESID 642 (E): H 8.115 8.115 7.768 0.347 RESID 643 (A): N 121.287 121.287 123.095 -1.808 RESID 643 (A): HA 4.078 4.078 4.050 0.028 RESID 643 (A): C 180.406 180.406 179.697 0.709 RESID 643 (A): CA 54.985 54.985 55.243 -0.258 RESID 643 (A): CB 18.126 18.126 18.249 -0.123 RESID 643 (A): H 7.934 7.934 8.503 -0.569 RESID 644 (K): N 119.267 119.267 119.149 0.118 RESID 644 (K): HA 4.077 4.077 4.059 0.018 RESID 644 (K): C 177.962 177.962 178.628 -0.666 RESID 644 (K): CA 59.112 59.112 58.871 0.241 RESID 644 (K): CB 32.615 32.615 32.149 0.466 RESID 644 (K): H 7.976 7.976 7.762 0.214 RESID 645 (R): N 119.852 119.852 119.861 -0.009 RESID 645 (R): HA 4.144 4.144 4.081 0.063 RESID 645 (R): C 179.120 179.120 178.995 0.125 RESID 645 (R): CA 59.061 59.061 59.478 -0.417 RESID 645 (R): CB 30.373 30.373 30.109 0.264 RESID 645 (R): H 7.858 7.858 7.472 0.386 RESID 646 (I): N 119.154 119.154 118.931 0.223 RESID 646 (I): HA 3.852 3.852 3.758 0.094 RESID 646 (I): C 178.465 178.465 177.769 0.696 RESID 646 (I): CA 63.897 63.897 65.052 -1.155 RESID 646 (I): CB 38.099 38.099 37.879 0.220 RESID 646 (I): H 8.062 8.062 8.487 -0.425 RESID 647 (A): N 123.362 123.362 121.916 1.446 RESID 647 (A): HA 4.250 4.250 4.218 0.032 RESID 647 (A): C 179.661 179.661 179.353 0.308 RESID 647 (A): CA 54.612 54.612 55.157 -0.545 RESID 647 (A): CB 18.442 18.442 18.291 0.151 RESID 647 (A): H 7.982 7.982 7.822 0.160 RESID 648 (E): N 116.558 116.558 117.000 -0.442 RESID 648 (E): HA 4.255 4.255 4.231 0.024 RESID 648 (E): C 178.120 178.120 178.749 -0.629 RESID 648 (E): CA 58.045 58.045 58.284 -0.239 RESID 648 (E): CB 29.968 29.968 29.574 0.394 RESID 648 (E): H 8.003 8.003 8.212 -0.209 RESID 649 (M): N 118.063 118.063 117.089 0.974 RESID 649 (M): HA 4.341 4.341 4.371 -0.030 RESID 649 (M): C 177.201 177.201 177.773 -0.572 RESID 649 (M): CA 57.171 57.171 57.534 -0.363 RESID 649 (M): CB 32.859 32.859 33.516 -0.657 RESID 649 (M): H 7.891 7.891 7.690 0.201 RESID 650 (G): N 108.539 108.539 105.128 3.411 RESID 650 (G): C 171.582 171.582 173.661 -2.079 RESID 650 (G): CA 45.352 45.352 45.055 0.297 RESID 650 (G): H 8.101 8.101 7.643 0.458 RESID 651 (K): N 118.050 118.050 120.250 -2.200 RESID 651 (K): HA 3.474 3.474 4.079 -0.605 RESID 651 (K): CA 54.441 54.441 55.219 -0.778 RESID 651 (K): CB 31.510 31.510 31.941 -0.431 RESID 651 (K): H 6.851 6.851 7.854 -1.003 RESID 652 (P): HA 5.201 5.201 4.462 0.739 RESID 652 (P): C 176.376 176.376 175.732 0.644 RESID 652 (P): CA 62.151 62.151 62.509 -0.358 RESID 652 (P): CB 32.731 32.731 32.798 -0.067 RESID 653 (V): N 111.326 111.326 113.625 -2.299 RESID 653 (V): HA 4.733 4.733 4.428 0.305 RESID 653 (V): C 175.388 175.388 174.821 0.567 RESID 653 (V): CA 59.019 59.019 59.212 -0.193 RESID 653 (V): CB 37.544 37.544 34.126 3.418 RESID 653 (V): H 8.045 8.045 8.094 -0.049 RESID 654 (L): N 120.185 120.185 120.320 -0.135 RESID 654 (L): HA 5.003 5.003 4.637 0.366 RESID 654 (L): C 178.278 178.278 177.644 0.634 RESID 654 (L): CA 54.433 54.433 54.452 -0.019 RESID 654 (L): CB 43.171 43.171 41.842 1.329 RESID 654 (L): H 8.688 8.688 8.392 0.296 RESID 655 (G): N 108.421 108.421 109.570 -1.149 RESID 655 (G): C 174.170 174.170 174.247 -0.077 RESID 655 (G): CA 44.245 44.245 44.656 -0.411 RESID 655 (G): H 8.834 8.834 8.184 0.650 RESID 656 (E): N 120.940 120.940 119.496 1.444 RESID 656 (E): HA 3.728 3.728 4.085 -0.357 RESID 656 (E): C 176.258 176.258 175.902 0.356 RESID 656 (E): CA 59.290 59.290 57.807 1.483 RESID 656 (E): CB 30.295 30.295 29.800 0.495 RESID 656 (E): H 8.744 8.744 8.455 0.289 RESID 657 (H): N 112.244 112.244 117.006 -4.762 RESID 657 (H): HA 5.674 5.674 4.919 0.755 RESID 657 (H): CA 51.066 51.066 53.059 -1.993 RESID 657 (H): CB 29.065 29.065 29.779 -0.714 RESID 657 (H): H 8.096 8.096 7.828 0.268 RESID 658 (P): HA 4.684 4.684 4.062 0.622 RESID 658 (P): C 174.343 174.343 174.720 -0.377 RESID 658 (P): CA 64.076 64.076 62.747 1.329 RESID 658 (P): CB 33.586 33.586 31.040 2.546 RESID 659 (K): N 120.271 120.271 117.386 2.885 RESID 659 (K): HA 5.418 5.418 5.164 0.254 RESID 659 (K): C 173.164 173.164 174.455 -1.291 RESID 659 (K): CA 55.458 55.458 55.264 0.194 RESID 659 (K): CB 35.868 35.868 36.528 -0.660 RESID 659 (K): H 7.689 7.689 6.898 0.791 RESID 660 (L): N 131.198 131.198 123.962 7.236 RESID 660 (L): HA 4.434 4.434 4.843 -0.409 RESID 660 (L): C 174.531 174.531 174.177 0.354 RESID 660 (L): CA 53.283 53.283 53.849 -0.566 RESID 660 (L): CB 44.075 44.075 45.996 -1.921 RESID 660 (L): H 8.955 8.955 8.663 0.292 RESID 661 (E): N 129.180 129.180 127.515 1.665 RESID 661 (E): HA 4.135 4.135 4.816 -0.681 RESID 661 (E): C 173.054 173.054 175.045 -1.991 RESID 661 (E): CA 55.017 55.017 55.906 -0.889 RESID 661 (E): CB 30.913 30.913 30.982 -0.069 RESID 661 (E): H 8.716 8.716 8.471 0.245 RESID 662 (V): N 129.019 129.019 126.185 2.834 RESID 662 (V): HA 3.987 3.987 4.915 -0.928 RESID 662 (V): C 174.338 174.338 174.610 -0.272 RESID 662 (V): CA 60.341 60.341 59.316 1.025 RESID 662 (V): CB 31.242 31.242 33.232 -1.990 RESID 662 (V): H 8.595 8.595 8.986 -0.391 RESID 663 (I): N 126.055 126.055 126.036 0.019 RESID 663 (I): HA 4.329 4.329 4.687 -0.358 RESID 663 (I): C 175.230 175.230 175.142 0.088 RESID 663 (I): CA 59.644 59.644 59.087 0.557 RESID 663 (I): CB 38.628 38.628 40.043 -1.415 RESID 663 (I): H 8.497 8.497 8.368 0.129 RESID 664 (I): N 127.054 127.054 128.282 -1.228 RESID 664 (I): HA 4.337 4.337 4.791 -0.454 RESID 664 (I): CA 61.068 61.068 60.887 0.181 RESID 664 (I): CB 38.990 38.990 37.610 1.380 RESID 664 (I): H 9.081 9.081 8.947 0.134 RESID 670 (F): HA 4.542 4.542 4.174 0.368 RESID 670 (F): C 175.319 175.319 174.260 1.059 RESID 670 (F): CA 57.841 57.841 59.541 -1.700 RESID 670 (F): CB 39.670 39.670 39.477 0.193 RESID 671 (K): N 123.906 123.906 117.661 6.245 RESID 671 (K): HA 4.322 4.322 4.505 -0.183 RESID 671 (K): C 175.912 175.912 176.212 -0.300 RESID 671 (K): CA 55.951 55.951 55.916 0.035 RESID 671 (K): CB 33.449 33.449 32.587 0.862 RESID 671 (K): H 8.068 8.068 8.170 -0.102 RESID 672 (S): N 117.458 117.458 115.646 1.812 RESID 672 (S): HA 4.454 4.454 4.560 -0.106 RESID 672 (S): C 174.757 174.757 175.140 -0.383 RESID 672 (S): CA 58.328 58.328 58.736 -0.408 RESID 672 (S): CB 63.949 63.949 61.813 2.136 RESID 672 (S): H 8.306 8.306 8.605 -0.299 RESID 673 (T): N 115.639 115.639 112.247 3.392 RESID 673 (T): HA 4.950 4.950 4.596 0.354 RESID 673 (T): C 174.420 174.420 174.619 -0.199 RESID 673 (T): CA 61.652 61.652 61.747 -0.095 RESID 673 (T): CB 69.937 69.937 69.334 0.603 RESID 673 (T): H 8.113 8.113 8.192 -0.079 RESID 674 (V): N 120.957 120.957 119.101 1.856 RESID 674 (V): HA 4.225 4.225 4.566 -0.341 RESID 674 (V): C 174.979 174.979 173.709 1.270 RESID 674 (V): CA 62.169 62.169 60.918 1.251 RESID 674 (V): CB 32.937 32.937 33.892 -0.955 RESID 674 (V): H 8.087 8.087 7.456 0.631 N HA C CA CB H RESID 530 (G): -1.221 ----- -1.962 0.212 ----- -0.319 RESID 531 (I): -0.714 0.244 2.191 -1.633 -0.806 0.155 RESID 532 (F): 0.094 -0.177 0.365 1.040 -1.143 0.616 RESID 533 (T): 1.914 -0.260 -1.084 -0.503 -0.392 0.010 RESID 534 (F): 3.517 -0.050 1.866 5.484 -0.807 -0.167 RESID 535 (E): -0.475 0.068 ----- -0.510 1.035 1.709 RESID 536 (C): -1.751 -0.559 ----- -1.905 11.178 -0.174 RESID 537 (D): -4.962 -0.144 ----- 1.311 0.512 -0.676 RESID 538 (T): 0.598 0.386 ----- -0.470 1.294 -0.332 RESID 539 (I): 1.597 0.019 ----- -0.122 1.066 -0.067 RESID 540 (H): 0.219 -0.192 ----- -0.724 -1.881 -0.248 RESID 541 (V): -2.018 -0.280 -0.669 -0.540 1.079 0.229 RESID 542 (S): 2.434 -0.574 0.840 0.275 -1.882 -0.327 RESID 543 (E): 3.403 -0.283 -2.828 -0.869 0.781 -0.293 RESID 544 (S): -5.840 0.115 -0.732 -3.038 1.588 -0.720 RESID 545 (I): 0.952 0.102 -2.698 0.234 1.374 0.133 RESID 546 (G): 4.416 ----- -0.484 -0.164 ----- 0.390 RESID 547 (V): 3.657 -0.296 -0.218 -0.006 -1.152 0.332 RESID 548 (M): 0.685 -0.285 -1.340 -0.059 -0.123 0.118 RESID 549 (E): 1.907 -0.276 0.155 0.710 -1.171 -0.074 RESID 550 (V): 1.459 0.251 0.366 0.333 0.547 0.572 RESID 551 (K): -4.495 0.115 0.079 0.796 1.510 0.120 RESID 552 (V): -3.158 -0.600 -0.830 1.039 0.850 0.027 RESID 553 (L): -1.129 -0.190 -0.927 0.723 -1.988 -0.529 RESID 554 (R): 2.782 -1.406 0.656 -0.272 0.697 -0.300 RESID 555 (T): 3.822 0.245 -1.722 -1.148 1.115 0.830 RESID 556 (S): -4.240 -0.638 -0.484 3.129 ----- 0.138 RESID 557 (G): 0.346 ----- -1.588 1.572 ----- -0.401 RESID 558 (A): -1.362 0.261 -0.618 -2.727 1.311 0.578 RESID 559 (R): -5.950 -0.159 1.334 1.159 -1.724 -0.024 RESID 560 (G): 1.614 ----- 0.284 -0.034 ----- 0.756 RESID 561 (T): -1.474 0.575 0.690 -0.904 -1.039 0.516 RESID 562 (V): 1.811 -0.054 0.220 -1.161 0.308 0.091 RESID 563 (I): 0.180 0.083 1.638 -0.547 -2.147 -0.380 RESID 564 (V): 0.666 -0.219 ----- 0.306 0.534 0.369 RESID 565 (P): ----- -0.187 -0.893 0.073 0.717 ----- RESID 566 (F): 0.411 0.085 0.546 0.838 0.783 -0.088 RESID 567 (R): -0.413 0.244 -0.206 0.678 0.233 -0.323 RESID 568 (T): -5.812 0.953 0.891 -2.726 2.291 0.112 RESID 569 (V): -5.895 0.120 1.733 0.562 2.351 0.089 RESID 570 (E): -2.171 0.113 0.770 3.377 0.877 0.138 RESID 571 (G): 1.203 ----- 0.643 0.873 ----- -0.592 RESID 572 (T): 2.122 -0.269 3.992 2.488 0.758 0.823 RESID 573 (A): -3.607 0.013 0.675 -1.202 -1.202 1.044 RESID 574 (K): 1.029 0.067 -0.696 -1.780 0.367 1.143 RESID 575 (G): 3.769 ----- 3.020 -1.458 ----- 1.188 RESID 576 (G): 2.257 ----- 0.407 0.254 ----- 0.798 RESID 577 (G): -6.203 ----- -0.630 -0.093 ----- -0.103 RESID 578 (E): 1.262 0.038 -0.487 0.301 -2.547 -0.456 RESID 579 (D): -1.919 0.783 1.477 0.348 0.607 0.658 RESID 580 (F): 1.372 -0.220 -0.524 1.764 -1.289 0.814 RESID 581 (E): -1.457 -0.512 -0.818 -0.305 -1.128 -0.436 RESID 582 (D): -2.656 -0.188 0.245 1.010 0.073 -0.172 RESID 583 (A): -5.209 0.281 -1.386 0.890 1.772 0.531 RESID 584 (Y): -1.898 -0.107 0.194 0.099 -0.526 0.260 RESID 585 (G): 0.046 ----- 0.091 0.646 ----- 0.028 RESID 586 (E): -0.177 0.052 -0.374 -0.012 0.264 0.100 RESID 587 (L): -0.203 -0.092 -0.631 -0.169 0.395 0.213 RESID 588 (E): 0.485 0.411 -0.523 -1.173 0.799 -0.005 RESID 589 (F): 2.734 -0.202 -0.022 -0.756 -2.280 0.053 RESID 590 (K): -0.021 ----- 1.168 1.052 -2.031 0.787 RESID 591 (N): 1.956 0.273 -0.510 0.217 1.511 -0.536 RESID 592 (D): 0.504 -0.132 -2.359 1.544 -0.599 0.976 RESID 593 (E): 2.090 0.476 1.316 0.337 2.909 -0.630 RESID 594 (T): 0.047 0.319 -0.332 -0.929 1.675 1.041 RESID 595 (V): 0.389 0.652 -0.443 0.262 1.786 0.065 RESID 596 (K): -2.277 -0.103 0.603 -0.911 0.804 -0.018 RESID 597 (T): -1.818 -0.062 0.229 -0.254 -0.216 -0.155 RESID 598 (I): -0.387 -0.136 -0.051 0.668 0.633 0.473 RESID 599 (R): -1.312 0.083 0.488 -0.342 0.038 -0.196 RESID 600 (V): -0.857 0.399 0.563 -0.266 0.758 -0.226 RESID 601 (K): 2.083 -0.291 -1.011 0.818 -0.774 0.821 RESID 602 (I): 1.888 0.047 1.320 0.038 -0.330 -0.231 RESID 603 (V): 4.852 -0.305 ----- 2.371 -0.940 -0.569 RESID 604 (D): 2.835 0.337 ----- -1.909 -0.712 0.473 RESID 611 (Q): -9.022 -0.120 ----- 1.933 0.718 -0.506 RESID 612 (E): -1.583 0.168 -0.698 -0.320 3.884 -0.269 RESID 613 (N): -4.284 0.363 0.668 -2.296 -0.317 -0.468 RESID 614 (F): -3.662 -0.281 -1.573 0.373 -0.977 -0.248 RESID 615 (F): 1.206 0.341 1.338 0.043 0.498 0.617 RESID 616 (I): 0.179 -0.455 -0.821 1.068 -2.513 0.947 RESID 617 (A): 0.234 -0.281 1.077 1.879 -0.604 0.867 RESID 618 (L): -0.083 0.360 -0.382 -0.590 0.231 0.036 RESID 619 (G): -0.345 ----- -2.341 -2.535 ----- -0.198 RESID 620 (E): -1.118 -0.337 ----- 1.446 -1.346 -0.136 RESID 621 (P): ----- -0.014 -0.174 -0.336 0.768 ----- RESID 622 (K): -0.918 -0.064 ----- -0.020 -1.526 0.057 RESID 623 (W): 3.391 0.342 ----- -1.436 1.000 0.457 RESID 624 (M): -0.384 0.007 ----- 0.452 -1.633 0.564 RESID 625 (E): -2.858 -0.265 ----- 0.446 -1.982 -0.439 RESID 626 (R): ----- 0.161 0.711 -0.557 2.701 ----- RESID 627 (G): -1.538 ----- -0.700 0.380 ----- 0.202 RESID 628 (I): 0.121 0.481 -0.721 -2.422 0.789 -0.620 RESID 629 (S): 5.883 0.437 0.975 -1.434 1.121 0.359 RESID 630 (E): 1.741 -0.179 0.828 0.874 -0.889 -0.045 RESID 631 (V): -5.409 -0.150 1.322 0.681 0.848 -0.413 RESID 632 (T): -2.172 ----- -0.780 -2.139 -0.516 -0.117 RESID 633 (D): -0.556 0.081 -1.186 -0.962 0.377 -0.111 RESID 634 (R): -1.965 0.078 -0.357 0.839 3.284 -0.228 RESID 635 (K): -2.141 0.135 1.161 -0.190 0.395 0.469 RESID 636 (L): -0.662 -0.142 2.241 2.278 -2.755 0.074 RESID 637 (T): -1.298 0.100 -0.333 -1.077 0.853 0.652 RESID 638 (V): -0.294 -0.311 0.936 0.796 0.089 -0.081 RESID 639 (E): 0.781 0.077 0.589 -0.597 0.518 0.180 RESID 640 (E): 2.693 -0.039 0.215 -0.168 1.790 -0.585 RESID 641 (E): 2.143 0.047 0.590 -0.367 -0.368 0.601 RESID 642 (E): 1.862 0.048 -0.628 -0.048 0.105 0.347 RESID 643 (A): -1.808 0.028 0.709 -0.258 -0.123 -0.569 RESID 644 (K): 0.118 0.018 -0.666 0.241 0.466 0.214 RESID 645 (R): -0.009 0.063 0.125 -0.417 0.264 0.386 RESID 646 (I): 0.223 0.094 0.696 -1.155 0.220 -0.425 RESID 647 (A): 1.446 0.032 0.308 -0.545 0.151 0.160 RESID 648 (E): -0.442 0.024 -0.629 -0.239 0.394 -0.209 RESID 649 (M): 0.974 -0.030 -0.572 -0.363 -0.657 0.201 RESID 650 (G): 3.411 ----- -2.079 0.297 ----- 0.458 RESID 651 (K): -2.200 -0.605 ----- -0.778 -0.431 -1.003 RESID 652 (P): ----- 0.739 0.644 -0.358 -0.067 ----- RESID 653 (V): -2.299 0.305 0.567 -0.193 3.418 -0.049 RESID 654 (L): -0.135 0.366 0.634 -0.019 1.329 0.296 RESID 655 (G): -1.149 ----- -0.077 -0.411 ----- 0.650 RESID 656 (E): 1.444 -0.357 0.356 1.483 0.495 0.289 RESID 657 (H): -4.762 0.755 ----- -1.993 -0.714 0.268 RESID 658 (P): ----- 0.622 -0.377 1.329 2.546 ----- RESID 659 (K): 2.885 0.254 -1.291 0.194 -0.660 0.791 RESID 660 (L): 7.236 -0.409 0.354 -0.566 -1.921 0.292 RESID 661 (E): 1.665 -0.681 -1.991 -0.889 -0.069 0.245 RESID 662 (V): 2.834 -0.928 -0.272 1.025 -1.990 -0.391 RESID 663 (I): 0.019 -0.358 0.088 0.557 -1.415 0.129 RESID 664 (I): -1.228 -0.454 ----- 0.181 1.380 0.134 RESID 670 (F): ----- 0.368 1.059 -1.700 0.193 ----- RESID 671 (K): 6.245 -0.183 -0.300 0.035 0.862 -0.102 RESID 672 (S): 1.812 -0.106 -0.383 -0.408 2.136 -0.299 RESID 673 (T): 3.392 0.354 -0.199 -0.095 0.603 -0.079 RESID 674 (V): 1.856 -0.341 1.270 1.251 -0.955 0.631 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 129 Average Difference: 0.052 +/- 2.744 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 146 Average Difference: 0.006 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 116 Average Difference: -0.008 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 135 Average Difference: -0.011 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.669 ppm Count: 121 Average Difference: -0.234 +/- 1.659 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 129 Average Difference: -0.119 +/- 0.480 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 125.542 -0.436 RESID 529 (A): HA 4.490 4.490 4.829 -0.339 RESID 529 (A): CA 53.394 53.394 50.867 2.527 RESID 529 (A): CB 19.131 19.131 19.878 -0.747 RESID 529 (A): H 8.245 8.245 7.414 0.831 RESID 530 (G): N 107.513 107.513 107.799 -0.286 RESID 530 (G): C 171.617 171.617 173.596 -1.979 RESID 530 (G): CA 44.529 44.529 43.319 1.210 RESID 530 (G): H 7.365 7.365 7.743 -0.378 RESID 531 (I): N 121.275 121.275 119.827 1.448 RESID 531 (I): HA 4.672 4.672 4.321 0.351 RESID 531 (I): C 177.630 177.630 175.082 2.548 RESID 531 (I): CA 60.320 60.320 62.159 -1.839 RESID 531 (I): CB 37.838 37.838 38.819 -0.981 RESID 531 (I): H 8.100 8.100 8.101 -0.001 RESID 532 (F): N 126.918 126.918 126.242 0.676 RESID 532 (F): HA 5.333 5.333 5.484 -0.151 RESID 532 (F): C 175.636 175.636 175.157 0.479 RESID 532 (F): CA 57.659 57.659 56.420 1.239 RESID 532 (F): CB 41.159 41.159 42.415 -1.256 RESID 532 (F): H 8.857 8.857 8.477 0.380 RESID 533 (T): N 117.502 117.502 115.838 1.664 RESID 533 (T): HA 4.521 4.521 4.834 -0.313 RESID 533 (T): C 171.776 171.776 173.076 -1.300 RESID 533 (T): CA 60.237 60.237 60.269 -0.032 RESID 533 (T): CB 70.660 70.660 70.797 -0.137 RESID 533 (T): H 8.896 8.896 8.723 0.173 RESID 534 (F): N 123.348 123.348 119.862 3.486 RESID 534 (F): HA 5.256 5.256 5.425 -0.169 RESID 534 (F): C 178.264 178.264 176.402 1.862 RESID 534 (F): CA 60.092 60.092 54.447 5.645 RESID 534 (F): CB 40.134 40.134 40.853 -0.720 RESID 534 (F): H 8.700 8.700 8.887 -0.187 RESID 535 (E): N 119.865 119.865 119.988 -0.123 RESID 535 (E): HA 4.183 4.183 4.148 0.035 RESID 535 (E): CA 59.084 59.084 59.356 -0.272 RESID 535 (E): CB 31.337 31.337 30.416 0.920 RESID 535 (E): H 10.409 10.409 8.691 1.718 RESID 536 (C): N 112.803 112.803 114.633 -1.830 RESID 536 (C): HA 4.034 4.034 4.663 -0.629 RESID 536 (C): CA 54.827 54.827 56.560 -1.733 RESID 536 (C): CB 42.197 42.197 31.021 11.176 RESID 536 (C): H 7.573 7.573 7.662 -0.089 RESID 537 (D): N 111.845 111.845 116.759 -4.914 RESID 537 (D): HA 4.854 4.854 5.098 -0.244 RESID 537 (D): CA 55.291 55.291 53.938 1.353 RESID 537 (D): CB 42.321 42.321 42.092 0.229 RESID 537 (D): H 7.842 7.842 8.651 -0.809 RESID 538 (T): N 116.258 116.258 115.658 0.600 RESID 538 (T): HA 5.499 5.499 4.882 0.617 RESID 538 (T): CA 61.435 61.435 62.022 -0.587 RESID 538 (T): CB 72.869 72.869 71.676 1.193 RESID 538 (T): H 7.267 7.267 7.675 -0.408 RESID 539 (I): N 124.508 124.508 123.991 0.517 RESID 539 (I): HA 4.598 4.598 4.511 0.087 RESID 539 (I): CA 59.533 59.533 59.523 0.010 RESID 539 (I): CB 42.799 42.799 42.655 0.144 RESID 539 (I): H 8.999 8.999 9.099 -0.100 RESID 540 (H): N 124.190 124.190 123.469 0.721 RESID 540 (H): HA 5.411 5.411 5.322 0.089 RESID 540 (H): CA 54.368 54.368 54.393 -0.025 RESID 540 (H): CB 30.304 30.304 32.083 -1.779 RESID 540 (H): H 8.448 8.448 8.145 0.303 RESID 541 (V): N 117.397 117.397 121.231 -3.834 RESID 541 (V): HA 4.675 4.675 4.690 -0.015 RESID 541 (V): C 173.626 173.626 174.558 -0.932 RESID 541 (V): CA 58.740 58.740 59.362 -0.622 RESID 541 (V): CB 36.067 36.067 35.126 0.942 RESID 541 (V): H 9.251 9.251 9.056 0.195 RESID 542 (S): N 116.666 116.666 115.273 1.393 RESID 542 (S): HA 4.462 4.462 4.744 -0.282 RESID 542 (S): C 176.302 176.302 175.307 0.995 RESID 542 (S): CA 57.219 57.219 57.112 0.107 RESID 542 (S): CB 63.946 63.946 65.810 -1.864 RESID 542 (S): H 8.264 8.264 8.343 -0.079 RESID 543 (E): N 125.811 125.811 122.378 3.433 RESID 543 (E): HA 3.840 3.840 4.097 -0.257 RESID 543 (E): C 175.878 175.878 178.344 -2.466 RESID 543 (E): CA 58.136 58.136 59.536 -1.400 RESID 543 (E): CB 30.006 30.006 29.315 0.691 RESID 543 (E): H 8.699 8.699 9.084 -0.385 RESID 544 (S): N 108.983 108.983 113.335 -4.352 RESID 544 (S): HA 4.362 4.362 4.260 0.102 RESID 544 (S): C 175.049 175.049 175.310 -0.261 RESID 544 (S): CA 57.579 57.579 60.588 -3.009 RESID 544 (S): CB 63.680 63.680 62.423 1.256 RESID 544 (S): H 7.884 7.884 8.451 -0.567 RESID 545 (I): N 121.625 121.625 120.262 1.363 RESID 545 (I): HA 3.970 3.970 3.870 0.100 RESID 545 (I): C 174.330 174.330 176.904 -2.574 RESID 545 (I): CA 63.143 63.143 62.926 0.217 RESID 545 (I): CB 39.126 39.126 38.047 1.079 RESID 545 (I): H 7.560 7.560 7.495 0.065 RESID 546 (G): N 112.886 112.886 108.858 4.028 RESID 546 (G): C 172.439 172.439 173.041 -0.602 RESID 546 (G): CA 46.135 46.135 46.348 -0.213 RESID 546 (G): H 8.632 8.632 8.118 0.514 RESID 547 (V): N 125.744 125.744 122.080 3.664 RESID 547 (V): HA 4.495 4.495 4.740 -0.245 RESID 547 (V): C 175.111 175.111 175.089 0.022 RESID 547 (V): CA 61.410 61.410 60.945 0.465 RESID 547 (V): CB 33.597 33.597 34.570 -0.973 RESID 547 (V): H 7.926 7.926 7.916 0.010 RESID 548 (M): N 127.617 127.617 126.569 1.048 RESID 548 (M): HA 4.572 4.572 4.779 -0.207 RESID 548 (M): C 173.606 173.606 174.667 -1.061 RESID 548 (M): CA 54.344 54.344 54.586 -0.242 RESID 548 (M): CB 35.116 35.116 34.763 0.353 RESID 548 (M): H 9.067 9.067 9.015 0.052 RESID 549 (E): N 123.813 123.813 121.544 2.269 RESID 549 (E): HA 5.275 5.275 5.430 -0.155 RESID 549 (E): C 175.567 175.567 175.539 0.028 RESID 549 (E): CA 55.009 55.009 54.573 0.436 RESID 549 (E): CB 32.791 32.791 33.699 -0.908 RESID 549 (E): H 8.456 8.456 8.271 0.185 RESID 550 (V): N 120.851 120.851 124.076 -3.225 RESID 550 (V): HA 4.574 4.574 4.161 0.413 RESID 550 (V): C 174.302 174.302 174.196 0.106 RESID 550 (V): CA 59.507 59.507 60.840 -1.333 RESID 550 (V): CB 35.123 35.123 34.363 0.760 RESID 550 (V): H 8.906 8.906 8.756 0.150 RESID 551 (K): N 121.748 121.748 127.839 -6.091 RESID 551 (K): HA 4.705 4.705 4.699 0.006 RESID 551 (K): C 175.710 175.710 175.565 0.145 RESID 551 (K): CA 56.476 56.476 55.175 1.301 RESID 551 (K): CB 34.874 34.874 33.149 1.725 RESID 551 (K): H 8.570 8.570 8.542 0.028 RESID 552 (V): N 121.485 121.485 125.193 -3.708 RESID 552 (V): HA 4.013 4.013 4.820 -0.807 RESID 552 (V): C 174.213 174.213 175.001 -0.788 RESID 552 (V): CA 62.624 62.624 61.741 0.883 RESID 552 (V): CB 33.168 33.168 32.864 0.304 RESID 552 (V): H 8.920 8.920 9.039 -0.119 RESID 553 (L): N 125.296 125.296 127.627 -2.331 RESID 553 (L): HA 4.882 4.882 5.622 -0.740 RESID 553 (L): C 174.656 174.656 176.287 -1.631 RESID 553 (L): CA 53.946 53.946 52.708 1.238 RESID 553 (L): CB 43.713 43.713 43.919 -0.206 RESID 553 (L): H 8.844 8.844 9.447 -0.603 RESID 554 (R): N 122.811 122.811 120.501 2.310 RESID 554 (R): HA 3.797 3.797 4.884 -1.087 RESID 554 (R): C 175.732 175.732 175.217 0.515 RESID 554 (R): CA 53.663 53.663 54.309 -0.646 RESID 554 (R): CB 33.848 33.848 33.377 0.471 RESID 554 (R): H 8.135 8.135 8.177 -0.042 RESID 555 (T): N 118.980 118.980 117.524 1.456 RESID 555 (T): HA 4.679 4.679 4.350 0.329 RESID 555 (T): C 174.418 174.418 175.971 -1.553 RESID 555 (T): CA 60.086 60.086 61.834 -1.748 RESID 555 (T): CB 71.330 71.330 70.053 1.277 RESID 555 (T): H 8.911 8.911 8.092 0.819 RESID 556 (S): N 112.158 112.158 115.294 -3.136 RESID 556 (S): HA 3.751 3.751 4.308 -0.557 RESID 556 (S): C 174.080 174.080 176.032 -1.952 RESID 556 (S): CA 62.080 62.080 59.134 2.946 RESID 556 (S): H 8.661 8.661 8.525 0.136 RESID 557 (G): N 108.479 108.479 109.058 -0.579 RESID 557 (G): C 171.501 171.501 173.692 -2.191 RESID 557 (G): CA 45.598 45.598 44.322 1.276 RESID 557 (G): H 7.715 7.715 8.310 -0.595 RESID 558 (A): N 121.977 121.977 124.256 -2.279 RESID 558 (A): HA 4.567 4.567 4.297 0.270 RESID 558 (A): C 176.241 176.241 176.789 -0.548 RESID 558 (A): CA 49.870 49.870 51.313 -1.443 RESID 558 (A): CB 19.889 19.889 18.163 1.726 RESID 558 (A): H 8.037 8.037 7.423 0.614 RESID 559 (R): N 119.461 119.461 122.103 -2.642 RESID 559 (R): HA 4.445 4.445 4.731 -0.286 RESID 559 (R): C 176.962 176.962 176.709 0.253 RESID 559 (R): CA 56.574 56.574 53.618 2.956 RESID 559 (R): CB 30.524 30.524 29.885 0.639 RESID 559 (R): H 8.056 8.056 8.244 -0.188 RESID 560 (G): N 114.916 114.916 114.060 0.856 RESID 560 (G): C 173.239 173.239 173.018 0.221 RESID 560 (G): CA 44.755 44.755 44.725 0.030 RESID 560 (G): H 9.305 9.305 8.604 0.701 RESID 561 (T): N 116.156 116.156 116.692 -0.536 RESID 561 (T): HA 5.802 5.802 5.614 0.188 RESID 561 (T): C 174.797 174.797 174.151 0.646 RESID 561 (T): CA 61.473 61.473 62.095 -0.622 RESID 561 (T): CB 69.910 69.910 70.897 -0.987 RESID 561 (T): H 8.751 8.751 8.441 0.310 RESID 562 (V): N 128.765 128.765 125.072 3.693 RESID 562 (V): HA 4.983 4.983 5.261 -0.278 RESID 562 (V): C 174.086 174.086 173.057 1.029 RESID 562 (V): CA 60.297 60.297 59.343 0.954 RESID 562 (V): CB 36.488 36.488 35.797 0.691 RESID 562 (V): H 9.577 9.577 9.427 0.150 RESID 563 (I): N 126.678 126.678 123.755 2.923 RESID 563 (I): HA 5.269 5.269 5.139 0.130 RESID 563 (I): C 175.626 175.626 173.889 1.737 RESID 563 (I): CA 58.481 58.481 58.761 -0.280 RESID 563 (I): CB 39.476 39.476 42.042 -2.566 RESID 563 (I): H 8.845 8.845 9.104 -0.259 RESID 564 (V): N 127.918 127.918 126.649 1.269 RESID 564 (V): HA 4.415 4.415 4.610 -0.195 RESID 564 (V): CA 59.018 59.018 58.201 0.817 RESID 564 (V): CB 34.655 34.655 33.570 1.085 RESID 564 (V): H 9.327 9.327 8.989 0.338 RESID 565 (P): HA 5.206 5.206 5.384 -0.178 RESID 565 (P): C 175.686 175.686 176.636 -0.950 RESID 565 (P): CA 62.115 62.115 62.163 -0.048 RESID 565 (P): CB 33.384 33.384 32.442 0.942 RESID 566 (F): N 115.589 115.589 115.850 -0.261 RESID 566 (F): HA 5.837 5.837 5.756 0.081 RESID 566 (F): C 173.985 173.985 173.475 0.510 RESID 566 (F): CA 56.602 56.602 55.719 0.883 RESID 566 (F): CB 44.080 44.080 43.272 0.808 RESID 566 (F): H 8.494 8.494 8.550 -0.056 RESID 567 (R): N 115.601 115.601 116.102 -0.501 RESID 567 (R): HA 5.486 5.486 5.308 0.178 RESID 567 (R): C 175.280 175.280 175.120 0.160 RESID 567 (R): CA 55.483 55.483 54.920 0.563 RESID 567 (R): CB 33.484 33.484 33.124 0.360 RESID 567 (R): H 8.608 8.608 8.866 -0.258 RESID 568 (T): N 111.816 111.816 117.824 -6.008 RESID 568 (T): HA 5.511 5.511 4.766 0.745 RESID 568 (T): C 175.407 175.407 174.159 1.248 RESID 568 (T): CA 60.831 60.831 62.972 -2.142 RESID 568 (T): CB 71.329 71.329 69.495 1.834 RESID 568 (T): H 8.488 8.488 8.493 -0.005 RESID 569 (V): N 122.594 122.594 126.687 -4.093 RESID 569 (V): HA 4.484 4.484 4.370 0.114 RESID 569 (V): C 176.060 176.060 174.440 1.620 RESID 569 (V): CA 61.574 61.574 60.389 1.185 RESID 569 (V): CB 36.252 36.252 33.367 2.885 RESID 569 (V): H 9.386 9.386 9.131 0.255 RESID 570 (E): N 125.308 125.308 127.131 -1.823 RESID 570 (E): HA 4.530 4.530 4.289 0.241 RESID 570 (E): C 176.554 176.554 175.737 0.817 RESID 570 (E): CA 58.796 58.796 55.421 3.375 RESID 570 (E): CB 30.491 30.491 29.343 1.148 RESID 570 (E): H 9.057 9.057 8.763 0.294 RESID 571 (G): N 112.019 112.019 111.561 0.458 RESID 571 (G): C 175.080 175.080 174.159 0.921 RESID 571 (G): CA 46.187 46.187 45.412 0.775 RESID 571 (G): H 7.712 7.712 8.586 -0.874 RESID 572 (T): N 119.895 119.895 117.093 2.802 RESID 572 (T): HA 4.365 4.365 4.551 -0.186 RESID 572 (T): C 176.824 176.824 172.839 3.985 RESID 572 (T): CA 63.722 63.722 61.108 2.614 RESID 572 (T): CB 69.515 69.515 68.724 0.791 RESID 572 (T): H 8.959 8.959 7.940 1.019 RESID 573 (A): N 125.682 125.682 129.304 -3.622 RESID 573 (A): HA 4.755 4.755 4.901 -0.146 RESID 573 (A): C 176.378 176.378 175.821 0.557 RESID 573 (A): CA 51.093 51.093 51.825 -0.732 RESID 573 (A): CB 19.157 19.157 21.443 -2.286 RESID 573 (A): H 9.537 9.537 8.574 0.963 RESID 574 (K): N 121.739 121.739 119.223 2.516 RESID 574 (K): HA 4.536 4.536 4.460 0.076 RESID 574 (K): C 176.900 176.900 177.789 -0.889 RESID 574 (K): CA 53.714 53.714 55.738 -2.024 RESID 574 (K): CB 34.079 34.079 33.137 0.942 RESID 574 (K): H 9.681 9.681 9.525 0.156 RESID 575 (G): N 112.121 112.121 107.502 4.619 RESID 575 (G): C 177.301 177.301 174.533 2.768 RESID 575 (G): CA 42.909 42.909 44.301 -1.393 RESID 575 (G): H 9.328 9.328 8.326 1.002 RESID 576 (G): N 111.344 111.344 108.088 3.256 RESID 576 (G): C 175.524 175.524 174.961 0.563 RESID 576 (G): CA 46.970 46.970 45.975 0.995 RESID 576 (G): H 9.250 9.250 8.149 1.101 RESID 577 (G): N 104.364 104.364 110.257 -5.893 RESID 577 (G): C 173.186 173.186 173.932 -0.746 RESID 577 (G): CA 44.785 44.785 45.200 -0.416 RESID 577 (G): H 7.980 7.980 7.939 0.041 RESID 578 (E): N 121.636 121.636 120.879 0.757 RESID 578 (E): HA 4.221 4.221 4.059 0.162 RESID 578 (E): C 175.506 175.506 176.425 -0.919 RESID 578 (E): CA 58.572 58.572 57.723 0.849 RESID 578 (E): CB 28.251 28.251 30.456 -2.205 RESID 578 (E): H 7.230 7.230 7.893 -0.663 RESID 579 (D): N 111.867 111.867 115.533 -3.666 RESID 579 (D): HA 5.384 5.384 4.606 0.778 RESID 579 (D): C 176.690 176.690 175.819 0.871 RESID 579 (D): CA 55.157 55.157 55.093 0.064 RESID 579 (D): CB 42.846 42.846 42.251 0.595 RESID 579 (D): H 8.645 8.645 8.072 0.573 RESID 580 (F): N 116.532 116.532 113.840 2.692 RESID 580 (F): HA 4.996 4.996 5.184 -0.188 RESID 580 (F): C 173.037 173.037 173.480 -0.443 RESID 580 (F): CA 56.284 56.284 55.606 0.678 RESID 580 (F): CB 40.029 40.029 41.675 -1.646 RESID 580 (F): H 7.630 7.630 7.014 0.616 RESID 581 (E): N 119.916 119.916 121.051 -1.135 RESID 581 (E): HA 4.256 4.256 4.598 -0.342 RESID 581 (E): C 175.507 175.507 176.225 -0.718 RESID 581 (E): CA 55.237 55.237 55.611 -0.374 RESID 581 (E): CB 30.264 30.264 31.250 -0.986 RESID 581 (E): H 8.297 8.297 8.349 -0.052 RESID 582 (D): N 124.005 124.005 125.833 -1.828 RESID 582 (D): HA 4.473 4.473 4.670 -0.197 RESID 582 (D): C 175.392 175.392 174.969 0.423 RESID 582 (D): CA 55.604 55.604 54.880 0.724 RESID 582 (D): CB 41.622 41.622 41.287 0.335 RESID 582 (D): H 8.353 8.353 8.400 -0.047 RESID 583 (A): N 124.597 124.597 130.515 -5.918 RESID 583 (A): HA 4.913 4.913 4.420 0.493 RESID 583 (A): C 174.334 174.334 175.940 -1.606 RESID 583 (A): CA 51.847 51.847 51.130 0.717 RESID 583 (A): CB 22.199 22.199 20.119 2.080 RESID 583 (A): H 8.657 8.657 8.093 0.564 RESID 584 (Y): N 118.797 118.797 120.811 -2.014 RESID 584 (Y): HA 4.750 4.750 4.902 -0.152 RESID 584 (Y): C 174.440 174.440 174.323 0.117 RESID 584 (Y): CA 55.517 55.517 55.351 0.166 RESID 584 (Y): CB 40.191 40.191 40.697 -0.506 RESID 584 (Y): H 7.913 7.913 7.573 0.340 RESID 585 (G): N 107.684 107.684 107.723 -0.039 RESID 585 (G): C 171.312 171.312 171.169 0.143 RESID 585 (G): CA 45.414 45.414 44.877 0.537 RESID 585 (G): H 7.101 7.101 7.112 -0.011 RESID 586 (E): N 119.311 119.311 119.291 0.020 RESID 586 (E): HA 4.858 4.858 4.934 -0.076 RESID 586 (E): C 175.356 175.356 175.710 -0.354 RESID 586 (E): CA 55.158 55.158 54.975 0.183 RESID 586 (E): CB 33.022 33.022 33.239 -0.217 RESID 586 (E): H 8.472 8.472 8.369 0.103 RESID 587 (L): N 124.179 124.179 123.663 0.516 RESID 587 (L): HA 4.603 4.603 4.804 -0.201 RESID 587 (L): C 175.087 175.087 176.368 -1.281 RESID 587 (L): CA 53.343 53.343 53.535 -0.192 RESID 587 (L): CB 44.581 44.581 44.242 0.340 RESID 587 (L): H 8.963 8.963 8.714 0.249 RESID 588 (E): N 125.384 125.384 123.499 1.885 RESID 588 (E): HA 4.860 4.860 4.515 0.345 RESID 588 (E): C 174.493 174.493 175.298 -0.805 RESID 588 (E): CA 55.222 55.222 56.222 -1.000 RESID 588 (E): CB 31.439 31.439 30.502 0.937 RESID 588 (E): H 8.740 8.740 8.838 -0.098 RESID 589 (F): N 127.941 127.941 124.125 3.816 RESID 589 (F): HA 4.750 4.750 5.063 -0.313 RESID 589 (F): C 175.073 175.073 174.482 0.591 RESID 589 (F): CA 56.483 56.483 57.426 -0.943 RESID 589 (F): CB 39.888 39.888 42.690 -2.801 RESID 589 (F): H 9.476 9.476 9.423 0.053 RESID 590 (K): N 121.653 121.653 124.263 -2.610 RESID 590 (K): C 176.871 176.871 177.367 -0.496 RESID 590 (K): CA 55.738 55.738 54.668 1.070 RESID 590 (K): CB 33.296 33.296 34.527 -1.231 RESID 590 (K): H 9.276 9.276 8.333 0.943 RESID 591 (N): N 120.637 120.637 118.283 2.354 RESID 591 (N): HA 4.721 4.721 4.558 0.163 RESID 591 (N): C 176.269 176.269 176.240 0.029 RESID 591 (N): CA 56.270 56.270 56.110 0.160 RESID 591 (N): CB 40.229 40.229 38.636 1.593 RESID 591 (N): H 8.354 8.354 9.218 -0.864 RESID 592 (D): N 118.670 118.670 117.779 0.891 RESID 592 (D): HA 4.482 4.482 4.563 -0.081 RESID 592 (D): C 175.204 175.204 177.254 -2.050 RESID 592 (D): CA 57.692 57.692 55.802 1.890 RESID 592 (D): CB 40.237 40.237 39.875 0.362 RESID 592 (D): H 9.453 9.453 8.569 0.884 RESID 593 (E): N 120.467 120.467 119.951 0.516 RESID 593 (E): HA 4.679 4.679 4.146 0.533 RESID 593 (E): C 178.504 178.504 176.653 1.851 RESID 593 (E): CA 57.324 57.324 56.931 0.393 RESID 593 (E): CB 31.216 31.216 28.041 3.175 RESID 593 (E): H 8.265 8.265 8.608 -0.343 RESID 594 (T): N 111.250 111.250 111.207 0.043 RESID 594 (T): HA 4.895 4.895 4.548 0.347 RESID 594 (T): C 173.546 173.546 173.625 -0.079 RESID 594 (T): CA 62.349 62.349 63.364 -1.015 RESID 594 (T): CB 70.566 70.566 68.884 1.682 RESID 594 (T): H 8.849 8.849 7.743 1.106 RESID 595 (V): N 119.885 119.885 118.168 1.717 RESID 595 (V): HA 5.473 5.473 5.022 0.451 RESID 595 (V): C 174.332 174.332 174.580 -0.248 RESID 595 (V): CA 61.526 61.526 60.886 0.640 RESID 595 (V): CB 35.050 35.050 33.844 1.206 RESID 595 (V): H 7.606 7.606 7.338 0.268 RESID 596 (K): N 125.638 125.638 127.090 -1.452 RESID 596 (K): HA 4.633 4.633 4.640 -0.007 RESID 596 (K): C 174.742 174.742 174.273 0.469 RESID 596 (K): CA 53.347 53.347 53.588 -0.241 RESID 596 (K): CB 37.385 37.385 36.238 1.147 RESID 596 (K): H 8.481 8.481 9.069 -0.588 RESID 597 (T): N 110.601 110.601 112.726 -2.125 RESID 597 (T): HA 5.306 5.306 5.272 0.034 RESID 597 (T): C 173.730 173.730 173.252 0.478 RESID 597 (T): CA 60.180 60.180 60.475 -0.295 RESID 597 (T): CB 71.976 71.976 71.821 0.155 RESID 597 (T): H 7.941 7.941 8.041 -0.100 RESID 598 (I): N 122.366 122.366 122.917 -0.551 RESID 598 (I): HA 3.787 3.787 3.942 -0.155 RESID 598 (I): C 174.183 174.183 174.296 -0.113 RESID 598 (I): CA 60.706 60.706 59.905 0.801 RESID 598 (I): CB 41.595 41.595 40.447 1.148 RESID 598 (I): H 8.779 8.779 8.750 0.029 RESID 599 (R): N 125.661 125.661 126.277 -0.616 RESID 599 (R): HA 5.421 5.421 5.349 0.072 RESID 599 (R): C 175.780 175.780 175.289 0.491 RESID 599 (R): CA 54.413 54.413 54.579 -0.166 RESID 599 (R): CB 32.629 32.629 33.018 -0.389 RESID 599 (R): H 8.086 8.086 8.384 -0.298 RESID 600 (V): N 121.446 121.446 123.947 -2.501 RESID 600 (V): HA 4.686 4.686 4.398 0.288 RESID 600 (V): C 174.641 174.641 174.751 -0.110 RESID 600 (V): CA 60.556 60.556 60.906 -0.350 RESID 600 (V): CB 36.179 36.179 35.880 0.299 RESID 600 (V): H 8.438 8.438 8.927 -0.489 RESID 601 (K): N 129.467 129.467 126.694 2.773 RESID 601 (K): HA 4.594 4.594 4.668 -0.074 RESID 601 (K): C 174.488 174.488 176.240 -1.752 RESID 601 (K): CA 56.530 56.530 56.665 -0.135 RESID 601 (K): CB 33.186 33.186 33.327 -0.141 RESID 601 (K): H 9.522 9.522 8.647 0.875 RESID 602 (I): N 128.157 128.157 124.498 3.659 RESID 602 (I): HA 4.307 4.307 4.449 -0.142 RESID 602 (I): C 176.545 176.545 175.381 1.164 RESID 602 (I): CA 58.680 58.680 58.559 0.121 RESID 602 (I): CB 37.293 37.293 37.454 -0.161 RESID 602 (I): H 8.358 8.358 8.570 -0.212 RESID 603 (V): N 130.657 130.657 127.199 3.458 RESID 603 (V): HA 3.880 3.880 4.053 -0.173 RESID 603 (V): CA 63.148 63.148 62.116 1.032 RESID 603 (V): CB 32.598 32.598 32.574 0.024 RESID 603 (V): H 7.872 7.872 8.266 -0.394 RESID 604 (D): N 128.412 128.412 126.575 1.837 RESID 604 (D): HA 4.847 4.847 4.711 0.136 RESID 604 (D): CA 52.989 52.989 53.765 -0.776 RESID 604 (D): CB 40.805 40.805 42.173 -1.368 RESID 604 (D): H 8.756 8.756 8.357 0.399 RESID 611 (Q): N 118.441 118.441 118.720 -0.279 RESID 611 (Q): HA 4.395 4.395 4.782 -0.387 RESID 611 (Q): CA 57.887 57.887 55.335 2.552 RESID 611 (Q): CB 29.486 29.486 29.395 0.091 RESID 611 (Q): H 8.153 8.153 8.196 -0.043 RESID 612 (E): N 123.091 123.091 122.404 0.687 RESID 612 (E): HA 4.676 4.676 4.744 -0.068 RESID 612 (E): C 174.635 174.635 175.227 -0.592 RESID 612 (E): CA 54.730 54.730 54.434 0.295 RESID 612 (E): CB 35.671 35.671 31.567 4.104 RESID 612 (E): H 7.741 7.741 8.338 -0.597 RESID 613 (N): N 116.331 116.331 121.221 -4.890 RESID 613 (N): HA 6.169 6.169 5.696 0.473 RESID 613 (N): C 174.069 174.069 173.526 0.543 RESID 613 (N): CA 50.206 50.206 52.094 -1.888 RESID 613 (N): CB 42.024 42.024 41.955 0.069 RESID 613 (N): H 8.548 8.548 8.995 -0.447 RESID 614 (F): N 116.925 116.925 121.067 -4.142 RESID 614 (F): HA 4.479 4.479 5.007 -0.528 RESID 614 (F): C 170.555 170.555 172.489 -1.934 RESID 614 (F): CA 56.790 56.790 55.468 1.321 RESID 614 (F): CB 40.697 40.697 41.291 -0.594 RESID 614 (F): H 8.598 8.598 8.554 0.044 RESID 615 (F): N 115.300 115.300 114.099 1.201 RESID 615 (F): HA 5.791 5.791 5.752 0.039 RESID 615 (F): C 175.558 175.558 174.554 1.004 RESID 615 (F): CA 55.320 55.320 55.272 0.048 RESID 615 (F): CB 43.092 43.092 42.838 0.254 RESID 615 (F): H 9.388 9.388 8.795 0.593 RESID 616 (I): N 119.503 119.503 118.936 0.567 RESID 616 (I): HA 4.714 4.714 5.212 -0.498 RESID 616 (I): C 173.969 173.969 174.933 -0.964 RESID 616 (I): CA 61.377 61.377 60.404 0.973 RESID 616 (I): CB 39.034 39.034 40.663 -1.629 RESID 616 (I): H 9.149 9.149 8.313 0.836 RESID 617 (A): N 129.111 129.111 129.527 -0.416 RESID 617 (A): HA 5.202 5.202 5.395 -0.193 RESID 617 (A): C 177.331 177.331 176.181 1.150 RESID 617 (A): CA 51.188 51.188 49.419 1.769 RESID 617 (A): CB 21.703 21.703 22.141 -0.438 RESID 617 (A): H 9.404 9.404 8.434 0.970 RESID 618 (L): N 121.556 121.556 120.940 0.616 RESID 618 (L): HA 5.166 5.166 4.870 0.296 RESID 618 (L): C 177.673 177.673 177.957 -0.284 RESID 618 (L): CA 54.179 54.179 54.536 -0.357 RESID 618 (L): CB 42.634 42.634 42.685 -0.051 RESID 618 (L): H 8.062 8.062 8.042 0.020 RESID 619 (G): N 110.294 110.294 110.001 0.293 RESID 619 (G): C 171.055 171.055 173.325 -2.270 RESID 619 (G): CA 43.099 43.099 45.557 -2.458 RESID 619 (G): H 8.552 8.552 8.747 -0.195 RESID 620 (E): N 116.697 116.697 117.642 -0.945 RESID 620 (E): HA 4.305 4.305 4.611 -0.306 RESID 620 (E): CA 54.652 54.652 53.267 1.385 RESID 620 (E): CB 29.986 29.986 31.303 -1.317 RESID 620 (E): H 7.838 7.838 7.924 -0.086 RESID 621 (P): HA 4.591 4.591 4.516 0.075 RESID 621 (P): C 175.934 175.934 175.936 -0.002 RESID 621 (P): CA 62.137 62.137 62.454 -0.317 RESID 621 (P): CB 33.017 33.017 32.161 0.856 RESID 622 (K): N 121.759 121.759 121.022 0.737 RESID 622 (K): HA 4.661 4.661 4.754 -0.093 RESID 622 (K): CA 54.880 54.880 55.086 -0.206 RESID 622 (K): CB 34.923 34.923 36.714 -1.791 RESID 622 (K): H 9.062 9.062 8.983 0.079 RESID 623 (W): N 128.407 128.407 126.305 2.102 RESID 623 (W): HA 5.113 5.113 4.792 0.321 RESID 623 (W): CA 54.687 54.687 56.527 -1.840 RESID 623 (W): CB 30.678 30.678 29.883 0.795 RESID 623 (W): H 9.291 9.291 8.945 0.346 RESID 624 (M): N 125.886 125.886 126.653 -0.767 RESID 624 (M): HA 4.694 4.694 4.567 0.127 RESID 624 (M): CA 54.868 54.868 54.229 0.639 RESID 624 (M): CB 31.452 31.452 32.906 -1.454 RESID 624 (M): H 8.753 8.753 8.308 0.445 RESID 625 (E): N 119.478 119.478 124.588 -5.110 RESID 625 (E): HA 4.220 4.220 4.318 -0.098 RESID 625 (E): CA 56.041 56.041 56.203 -0.162 RESID 625 (E): CB 30.733 30.733 31.087 -0.353 RESID 625 (E): H 7.328 7.328 8.244 -0.916 RESID 626 (R): HA 3.962 3.962 4.094 -0.132 RESID 626 (R): C 176.645 176.645 175.784 0.861 RESID 626 (R): CA 56.462 56.462 56.121 0.341 RESID 626 (R): CB 30.638 30.638 29.384 1.254 RESID 627 (G): N 108.692 108.692 110.854 -2.162 RESID 627 (G): C 174.095 174.095 174.249 -0.154 RESID 627 (G): CA 45.483 45.483 45.133 0.350 RESID 627 (G): H 8.374 8.374 8.270 0.104 RESID 628 (I): N 118.767 118.767 119.609 -0.842 RESID 628 (I): HA 4.235 4.235 4.072 0.163 RESID 628 (I): C 176.136 176.136 175.441 0.695 RESID 628 (I): CA 60.878 60.878 62.705 -1.827 RESID 628 (I): CB 39.271 39.271 38.453 0.818 RESID 628 (I): H 7.798 7.798 8.352 -0.554 RESID 629 (S): N 119.432 119.432 122.562 -3.130 RESID 629 (S): HA 4.453 4.453 4.605 -0.152 RESID 629 (S): C 174.236 174.236 172.912 1.324 RESID 629 (S): CA 58.393 58.393 57.282 1.111 RESID 629 (S): CB 63.776 63.776 64.469 -0.693 RESID 629 (S): H 8.338 8.338 8.369 -0.031 RESID 630 (E): N 123.280 123.280 121.148 2.132 RESID 630 (E): HA 4.349 4.349 4.720 -0.371 RESID 630 (E): C 176.323 176.323 175.494 0.829 RESID 630 (E): CA 56.538 56.538 55.818 0.720 RESID 630 (E): CB 30.468 30.468 31.158 -0.690 RESID 630 (E): H 8.411 8.411 8.536 -0.125 RESID 631 (V): N 121.838 121.838 122.001 -0.163 RESID 631 (V): HA 4.203 4.203 4.348 -0.145 RESID 631 (V): C 176.411 176.411 175.574 0.837 RESID 631 (V): CA 62.509 62.509 62.944 -0.435 RESID 631 (V): CB 32.679 32.679 32.274 0.405 RESID 631 (V): H 8.203 8.203 8.551 -0.348 RESID 632 (T): N 116.733 116.733 115.118 1.615 RESID 632 (T): C 174.523 174.523 174.705 -0.182 RESID 632 (T): CA 61.638 61.638 63.081 -1.443 RESID 632 (T): CB 70.035 70.035 68.345 1.690 RESID 632 (T): H 8.286 8.286 7.660 0.626 RESID 633 (D): N 121.548 121.548 117.490 4.058 RESID 633 (D): HA 4.610 4.610 4.214 0.396 RESID 633 (D): C 175.472 175.472 175.418 0.054 RESID 633 (D): CA 54.370 54.370 56.020 -1.650 RESID 633 (D): CB 40.856 40.856 40.810 0.046 RESID 633 (D): H 8.355 8.355 8.607 -0.252 RESID 634 (R): N 118.365 118.365 120.695 -2.330 RESID 634 (R): HA 4.420 4.420 4.350 0.070 RESID 634 (R): C 175.259 175.259 175.471 -0.212 RESID 634 (R): CA 55.504 55.504 54.418 1.086 RESID 634 (R): CB 31.159 31.159 28.666 2.493 RESID 634 (R): H 7.767 7.767 7.774 -0.007 RESID 635 (K): N 121.629 121.629 123.788 -2.159 RESID 635 (K): HA 4.328 4.328 4.219 0.109 RESID 635 (K): C 176.757 176.757 175.574 1.183 RESID 635 (K): CA 56.207 56.207 56.800 -0.593 RESID 635 (K): CB 32.705 32.705 32.825 -0.119 RESID 635 (K): H 8.315 8.315 7.908 0.407 RESID 636 (L): N 124.700 124.700 126.035 -1.335 RESID 636 (L): HA 4.526 4.526 4.704 -0.178 RESID 636 (L): C 178.439 178.439 176.228 2.211 RESID 636 (L): CA 55.062 55.062 52.993 2.069 RESID 636 (L): CB 42.534 42.534 44.788 -2.255 RESID 636 (L): H 8.367 8.367 8.306 0.061 RESID 637 (T): N 114.124 114.124 115.785 -1.661 RESID 637 (T): HA 4.453 4.453 4.434 0.019 RESID 637 (T): C 175.386 175.386 175.895 -0.509 RESID 637 (T): CA 61.340 61.340 62.272 -0.932 RESID 637 (T): CB 70.821 70.821 69.882 0.939 RESID 637 (T): H 8.790 8.790 8.153 0.637 RESID 638 (V): N 120.499 120.499 120.809 -0.310 RESID 638 (V): HA 3.974 3.974 3.868 0.106 RESID 638 (V): C 178.076 178.076 177.012 1.064 RESID 638 (V): CA 65.198 65.198 65.057 0.141 RESID 638 (V): CB 32.024 32.024 31.998 0.026 RESID 638 (V): H 8.434 8.434 8.547 -0.113 RESID 639 (E): N 120.927 120.927 120.186 0.741 RESID 639 (E): HA 4.177 4.177 4.053 0.124 RESID 639 (E): C 179.289 179.289 178.836 0.453 RESID 639 (E): CA 59.355 59.355 59.966 -0.611 RESID 639 (E): CB 29.356 29.356 29.111 0.245 RESID 639 (E): H 8.605 8.605 8.565 0.040 RESID 640 (E): N 121.569 121.569 118.750 2.819 RESID 640 (E): HA 4.087 4.087 4.167 -0.080 RESID 640 (E): C 179.220 179.220 179.386 -0.166 RESID 640 (E): CA 58.880 58.880 58.826 0.054 RESID 640 (E): CB 30.705 30.705 29.119 1.586 RESID 640 (E): H 8.030 8.030 7.805 0.225 RESID 641 (E): N 121.178 121.178 119.382 1.796 RESID 641 (E): HA 4.038 4.038 4.046 -0.008 RESID 641 (E): C 179.216 179.216 178.377 0.839 RESID 641 (E): CA 59.503 59.503 59.611 -0.108 RESID 641 (E): CB 29.494 29.494 29.744 -0.250 RESID 641 (E): H 8.704 8.704 7.874 0.830 RESID 642 (E): N 120.728 120.728 117.642 3.086 RESID 642 (E): HA 4.193 4.193 4.299 -0.106 RESID 642 (E): C 178.111 178.111 178.476 -0.365 RESID 642 (E): CA 58.929 58.929 58.354 0.575 RESID 642 (E): CB 29.366 29.366 29.763 -0.397 RESID 642 (E): H 8.115 8.115 7.750 0.365 RESID 643 (A): N 121.287 121.287 123.160 -1.873 RESID 643 (A): HA 4.078 4.078 4.087 -0.009 RESID 643 (A): C 180.406 180.406 179.735 0.671 RESID 643 (A): CA 54.985 54.985 55.182 -0.197 RESID 643 (A): CB 18.126 18.126 18.319 -0.193 RESID 643 (A): H 7.934 7.934 8.496 -0.562 RESID 644 (K): N 119.267 119.267 119.083 0.184 RESID 644 (K): HA 4.077 4.077 4.092 -0.015 RESID 644 (K): C 177.962 177.962 178.610 -0.648 RESID 644 (K): CA 59.112 59.112 58.888 0.224 RESID 644 (K): CB 32.615 32.615 32.236 0.379 RESID 644 (K): H 7.976 7.976 7.975 0.001 RESID 645 (R): N 119.852 119.852 120.005 -0.153 RESID 645 (R): HA 4.144 4.144 4.030 0.114 RESID 645 (R): C 179.120 179.120 178.700 0.420 RESID 645 (R): CA 59.061 59.061 59.655 -0.594 RESID 645 (R): CB 30.373 30.373 29.947 0.426 RESID 645 (R): H 7.858 7.858 7.440 0.418 RESID 646 (I): N 119.154 119.154 119.278 -0.124 RESID 646 (I): HA 3.852 3.852 3.701 0.151 RESID 646 (I): C 178.465 178.465 177.656 0.809 RESID 646 (I): CA 63.897 63.897 64.975 -1.077 RESID 646 (I): CB 38.099 38.099 37.816 0.283 RESID 646 (I): H 8.062 8.062 8.508 -0.446 RESID 647 (A): N 123.362 123.362 122.065 1.297 RESID 647 (A): HA 4.250 4.250 4.038 0.212 RESID 647 (A): C 179.661 179.661 179.648 0.013 RESID 647 (A): CA 54.612 54.612 55.324 -0.712 RESID 647 (A): CB 18.442 18.442 18.317 0.126 RESID 647 (A): H 7.982 7.982 8.061 -0.079 RESID 648 (E): N 116.558 116.558 116.724 -0.166 RESID 648 (E): HA 4.255 4.255 4.263 -0.008 RESID 648 (E): C 178.120 178.120 178.848 -0.728 RESID 648 (E): CA 58.045 58.045 58.605 -0.560 RESID 648 (E): CB 29.968 29.968 29.397 0.571 RESID 648 (E): H 8.003 8.003 8.145 -0.142 RESID 649 (M): N 118.063 118.063 117.110 0.953 RESID 649 (M): HA 4.341 4.341 4.339 0.002 RESID 649 (M): C 177.201 177.201 177.818 -0.617 RESID 649 (M): CA 57.171 57.171 57.829 -0.658 RESID 649 (M): CB 32.859 32.859 33.420 -0.561 RESID 649 (M): H 7.891 7.891 7.417 0.474 RESID 650 (G): N 108.539 108.539 105.634 2.905 RESID 650 (G): C 171.582 171.582 174.141 -2.559 RESID 650 (G): CA 45.352 45.352 45.438 -0.086 RESID 650 (G): H 8.101 8.101 8.051 0.050 RESID 651 (K): N 118.050 118.050 120.240 -2.190 RESID 651 (K): HA 3.474 3.474 4.193 -0.719 RESID 651 (K): CA 54.441 54.441 55.292 -0.851 RESID 651 (K): CB 31.510 31.510 31.962 -0.452 RESID 651 (K): H 6.851 6.851 8.028 -1.177 RESID 652 (P): HA 5.201 5.201 4.302 0.899 RESID 652 (P): C 176.376 176.376 175.994 0.382 RESID 652 (P): CA 62.151 62.151 62.520 -0.369 RESID 652 (P): CB 32.731 32.731 32.818 -0.087 RESID 653 (V): N 111.326 111.326 113.637 -2.311 RESID 653 (V): HA 4.733 4.733 4.540 0.193 RESID 653 (V): C 175.388 175.388 174.916 0.472 RESID 653 (V): CA 59.019 59.019 59.641 -0.622 RESID 653 (V): CB 37.544 37.544 34.787 2.757 RESID 653 (V): H 8.045 8.045 7.729 0.316 RESID 654 (L): N 120.185 120.185 121.019 -0.834 RESID 654 (L): HA 5.003 5.003 4.905 0.098 RESID 654 (L): C 178.278 178.278 177.399 0.879 RESID 654 (L): CA 54.433 54.433 54.716 -0.283 RESID 654 (L): CB 43.171 43.171 41.960 1.211 RESID 654 (L): H 8.688 8.688 8.408 0.280 RESID 655 (G): N 108.421 108.421 109.229 -0.808 RESID 655 (G): C 174.170 174.170 174.310 -0.140 RESID 655 (G): CA 44.245 44.245 45.061 -0.816 RESID 655 (G): H 8.834 8.834 8.223 0.611 RESID 656 (E): N 120.940 120.940 119.529 1.411 RESID 656 (E): HA 3.728 3.728 4.137 -0.409 RESID 656 (E): C 176.258 176.258 176.275 -0.017 RESID 656 (E): CA 59.290 59.290 58.077 1.213 RESID 656 (E): CB 30.295 30.295 29.865 0.430 RESID 656 (E): H 8.744 8.744 8.831 -0.087 RESID 657 (H): N 112.244 112.244 116.475 -4.231 RESID 657 (H): HA 5.674 5.674 4.975 0.699 RESID 657 (H): CA 51.066 51.066 53.258 -2.192 RESID 657 (H): CB 29.065 29.065 30.352 -1.287 RESID 657 (H): H 8.096 8.096 7.911 0.185 RESID 658 (P): HA 4.684 4.684 4.080 0.604 RESID 658 (P): C 174.343 174.343 174.667 -0.324 RESID 658 (P): CA 64.076 64.076 62.917 1.159 RESID 658 (P): CB 33.586 33.586 30.777 2.808 RESID 659 (K): N 120.271 120.271 116.778 3.493 RESID 659 (K): HA 5.418 5.418 4.842 0.576 RESID 659 (K): C 173.164 173.164 174.277 -1.113 RESID 659 (K): CA 55.458 55.458 55.241 0.217 RESID 659 (K): CB 35.868 35.868 36.365 -0.497 RESID 659 (K): H 7.689 7.689 7.032 0.657 RESID 660 (L): N 131.198 131.198 126.290 4.908 RESID 660 (L): HA 4.434 4.434 5.005 -0.571 RESID 660 (L): C 174.531 174.531 174.789 -0.258 RESID 660 (L): CA 53.283 53.283 53.529 -0.246 RESID 660 (L): CB 44.075 44.075 45.218 -1.143 RESID 660 (L): H 8.955 8.955 8.864 0.091 RESID 661 (E): N 129.180 129.180 126.431 2.749 RESID 661 (E): HA 4.135 4.135 4.700 -0.565 RESID 661 (E): C 173.054 173.054 175.266 -2.212 RESID 661 (E): CA 55.017 55.017 56.339 -1.322 RESID 661 (E): CB 30.913 30.913 31.524 -0.611 RESID 661 (E): H 8.716 8.716 8.448 0.268 RESID 662 (V): N 129.019 129.019 121.681 7.338 RESID 662 (V): HA 3.987 3.987 5.115 -1.128 RESID 662 (V): C 174.338 174.338 173.653 0.685 RESID 662 (V): CA 60.341 60.341 58.806 1.535 RESID 662 (V): CB 31.242 31.242 34.769 -3.527 RESID 662 (V): H 8.595 8.595 9.233 -0.638 RESID 663 (I): N 126.055 126.055 124.179 1.876 RESID 663 (I): HA 4.329 4.329 4.761 -0.432 RESID 663 (I): C 175.230 175.230 174.983 0.247 RESID 663 (I): CA 59.644 59.644 58.783 0.861 RESID 663 (I): CB 38.628 38.628 41.552 -2.924 RESID 663 (I): H 8.497 8.497 7.741 0.756 RESID 664 (I): N 127.054 127.054 127.762 -0.708 RESID 664 (I): HA 4.337 4.337 4.567 -0.230 RESID 664 (I): CA 61.068 61.068 61.290 -0.222 RESID 664 (I): CB 38.990 38.990 37.899 1.091 RESID 664 (I): H 9.081 9.081 8.956 0.125 RESID 670 (F): HA 4.542 4.542 4.418 0.124 RESID 670 (F): C 175.319 175.319 175.353 -0.034 RESID 670 (F): CA 57.841 57.841 58.861 -1.020 RESID 670 (F): CB 39.670 39.670 39.843 -0.173 RESID 671 (K): N 123.906 123.906 125.305 -1.399 RESID 671 (K): HA 4.322 4.322 4.223 0.099 RESID 671 (K): C 175.912 175.912 175.504 0.408 RESID 671 (K): CA 55.951 55.951 55.493 0.458 RESID 671 (K): CB 33.449 33.449 33.190 0.259 RESID 671 (K): H 8.068 8.068 8.093 -0.025 RESID 672 (S): N 117.458 117.458 112.097 5.361 RESID 672 (S): HA 4.454 4.454 4.051 0.403 RESID 672 (S): C 174.757 174.757 174.288 0.469 RESID 672 (S): CA 58.328 58.328 58.388 -0.060 RESID 672 (S): CB 63.949 63.949 63.230 0.719 RESID 672 (S): H 8.306 8.306 7.529 0.777 RESID 673 (T): N 115.639 115.639 114.952 0.687 RESID 673 (T): HA 4.950 4.950 4.348 0.602 RESID 673 (T): C 174.420 174.420 174.126 0.294 RESID 673 (T): CA 61.652 61.652 62.007 -0.355 RESID 673 (T): CB 69.937 69.937 69.699 0.238 RESID 673 (T): H 8.113 8.113 8.342 -0.229 RESID 674 (V): N 120.957 120.957 121.218 -0.261 RESID 674 (V): HA 4.225 4.225 3.786 0.439 RESID 674 (V): C 174.979 174.979 174.655 0.324 RESID 674 (V): CA 62.169 62.169 63.130 -0.962 RESID 674 (V): CB 32.937 32.937 31.448 1.489 RESID 674 (V): H 8.087 8.087 8.097 -0.010 N HA C CA CB H RESID 530 (G): -0.286 ----- -1.979 1.210 ----- -0.378 RESID 531 (I): 1.448 0.351 2.548 -1.839 -0.981 -0.001 RESID 532 (F): 0.676 -0.151 0.479 1.239 -1.256 0.380 RESID 533 (T): 1.664 -0.313 -1.300 -0.032 -0.137 0.173 RESID 534 (F): 3.486 -0.169 1.862 5.645 -0.720 -0.187 RESID 535 (E): -0.123 0.035 ----- -0.272 0.920 1.718 RESID 536 (C): -1.830 -0.629 ----- -1.733 11.176 -0.089 RESID 537 (D): -4.914 -0.244 ----- 1.353 0.229 -0.809 RESID 538 (T): 0.600 0.617 ----- -0.587 1.193 -0.408 RESID 539 (I): 0.517 0.087 ----- 0.010 0.144 -0.100 RESID 540 (H): 0.721 0.089 ----- -0.025 -1.779 0.303 RESID 541 (V): -3.834 -0.015 -0.932 -0.622 0.942 0.195 RESID 542 (S): 1.393 -0.282 0.995 0.107 -1.864 -0.079 RESID 543 (E): 3.433 -0.257 -2.466 -1.400 0.691 -0.385 RESID 544 (S): -4.352 0.102 -0.261 -3.009 1.256 -0.567 RESID 545 (I): 1.363 0.100 -2.574 0.217 1.079 0.065 RESID 546 (G): 4.028 ----- -0.602 -0.213 ----- 0.514 RESID 547 (V): 3.664 -0.245 0.022 0.465 -0.973 0.010 RESID 548 (M): 1.048 -0.207 -1.061 -0.242 0.353 0.052 RESID 549 (E): 2.269 -0.155 0.028 0.436 -0.908 0.185 RESID 550 (V): -3.225 0.413 0.106 -1.333 0.760 0.150 RESID 551 (K): -6.091 0.006 0.145 1.301 1.725 0.028 RESID 552 (V): -3.708 -0.807 -0.788 0.883 0.304 -0.119 RESID 553 (L): -2.331 -0.740 -1.631 1.238 -0.206 -0.603 RESID 554 (R): 2.310 -1.087 0.515 -0.646 0.471 -0.042 RESID 555 (T): 1.456 0.329 -1.553 -1.748 1.277 0.819 RESID 556 (S): -3.136 -0.557 -1.952 2.946 ----- 0.136 RESID 557 (G): -0.579 ----- -2.191 1.276 ----- -0.595 RESID 558 (A): -2.279 0.270 -0.548 -1.443 1.726 0.614 RESID 559 (R): -2.642 -0.286 0.253 2.956 0.639 -0.188 RESID 560 (G): 0.856 ----- 0.221 0.030 ----- 0.701 RESID 561 (T): -0.536 0.188 0.646 -0.622 -0.987 0.310 RESID 562 (V): 3.693 -0.278 1.029 0.954 0.691 0.150 RESID 563 (I): 2.923 0.130 1.737 -0.280 -2.566 -0.259 RESID 564 (V): 1.269 -0.195 ----- 0.817 1.085 0.338 RESID 565 (P): ----- -0.178 -0.950 -0.048 0.942 ----- RESID 566 (F): -0.261 0.081 0.510 0.883 0.808 -0.056 RESID 567 (R): -0.501 0.178 0.160 0.563 0.360 -0.258 RESID 568 (T): -6.008 0.745 1.248 -2.142 1.834 -0.005 RESID 569 (V): -4.093 0.114 1.620 1.185 2.885 0.255 RESID 570 (E): -1.823 0.241 0.817 3.375 1.148 0.294 RESID 571 (G): 0.458 ----- 0.921 0.775 ----- -0.874 RESID 572 (T): 2.802 -0.186 3.985 2.614 0.791 1.019 RESID 573 (A): -3.622 -0.146 0.557 -0.732 -2.286 0.963 RESID 574 (K): 2.516 0.076 -0.889 -2.024 0.942 0.156 RESID 575 (G): 4.619 ----- 2.768 -1.393 ----- 1.002 RESID 576 (G): 3.256 ----- 0.563 0.995 ----- 1.101 RESID 577 (G): -5.893 ----- -0.746 -0.416 ----- 0.041 RESID 578 (E): 0.757 0.162 -0.919 0.849 -2.205 -0.663 RESID 579 (D): -3.666 0.778 0.871 0.064 0.595 0.573 RESID 580 (F): 2.692 -0.188 -0.443 0.678 -1.646 0.616 RESID 581 (E): -1.135 -0.342 -0.718 -0.374 -0.986 -0.052 RESID 582 (D): -1.828 -0.197 0.423 0.724 0.335 -0.047 RESID 583 (A): -5.918 0.493 -1.606 0.717 2.080 0.564 RESID 584 (Y): -2.014 -0.152 0.117 0.166 -0.506 0.340 RESID 585 (G): -0.039 ----- 0.143 0.537 ----- -0.011 RESID 586 (E): 0.020 -0.076 -0.354 0.183 -0.217 0.103 RESID 587 (L): 0.516 -0.201 -1.281 -0.192 0.340 0.249 RESID 588 (E): 1.885 0.345 -0.805 -1.000 0.937 -0.098 RESID 589 (F): 3.816 -0.313 0.591 -0.943 -2.801 0.053 RESID 590 (K): -2.610 ----- -0.496 1.070 -1.231 0.943 RESID 591 (N): 2.354 0.163 0.029 0.160 1.593 -0.864 RESID 592 (D): 0.891 -0.081 -2.050 1.890 0.362 0.884 RESID 593 (E): 0.516 0.533 1.851 0.393 3.175 -0.343 RESID 594 (T): 0.043 0.347 -0.079 -1.015 1.682 1.106 RESID 595 (V): 1.717 0.451 -0.248 0.640 1.206 0.268 RESID 596 (K): -1.452 -0.007 0.469 -0.241 1.147 -0.588 RESID 597 (T): -2.125 0.034 0.478 -0.295 0.155 -0.100 RESID 598 (I): -0.551 -0.155 -0.113 0.801 1.148 0.029 RESID 599 (R): -0.616 0.072 0.491 -0.166 -0.389 -0.298 RESID 600 (V): -2.501 0.288 -0.110 -0.350 0.299 -0.489 RESID 601 (K): 2.773 -0.074 -1.752 -0.135 -0.141 0.875 RESID 602 (I): 3.659 -0.142 1.164 0.121 -0.161 -0.212 RESID 603 (V): 3.458 -0.173 ----- 1.032 0.024 -0.394 RESID 604 (D): 1.837 0.136 ----- -0.776 -1.368 0.399 RESID 611 (Q): -0.279 -0.387 ----- 2.552 0.091 -0.043 RESID 612 (E): 0.687 -0.068 -0.592 0.295 4.104 -0.597 RESID 613 (N): -4.890 0.473 0.543 -1.888 0.069 -0.447 RESID 614 (F): -4.142 -0.528 -1.934 1.321 -0.594 0.044 RESID 615 (F): 1.201 0.039 1.004 0.048 0.254 0.593 RESID 616 (I): 0.567 -0.498 -0.964 0.973 -1.629 0.836 RESID 617 (A): -0.416 -0.193 1.150 1.769 -0.438 0.970 RESID 618 (L): 0.616 0.296 -0.284 -0.357 -0.051 0.020 RESID 619 (G): 0.293 ----- -2.270 -2.458 ----- -0.195 RESID 620 (E): -0.945 -0.306 ----- 1.385 -1.317 -0.086 RESID 621 (P): ----- 0.075 -0.002 -0.317 0.856 ----- RESID 622 (K): 0.737 -0.093 ----- -0.206 -1.791 0.079 RESID 623 (W): 2.102 0.321 ----- -1.840 0.795 0.346 RESID 624 (M): -0.767 0.127 ----- 0.639 -1.454 0.445 RESID 625 (E): -5.110 -0.098 ----- -0.162 -0.353 -0.916 RESID 626 (R): ----- -0.132 0.861 0.341 1.254 ----- RESID 627 (G): -2.162 ----- -0.154 0.350 ----- 0.104 RESID 628 (I): -0.842 0.163 0.695 -1.827 0.818 -0.554 RESID 629 (S): -3.130 -0.152 1.324 1.111 -0.693 -0.031 RESID 630 (E): 2.132 -0.371 0.829 0.720 -0.690 -0.125 RESID 631 (V): -0.163 -0.145 0.837 -0.435 0.405 -0.348 RESID 632 (T): 1.615 ----- -0.182 -1.443 1.690 0.626 RESID 633 (D): 4.058 0.396 0.054 -1.650 0.046 -0.252 RESID 634 (R): -2.330 0.070 -0.212 1.086 2.493 -0.007 RESID 635 (K): -2.159 0.109 1.183 -0.593 -0.119 0.407 RESID 636 (L): -1.335 -0.178 2.211 2.069 -2.255 0.061 RESID 637 (T): -1.661 0.019 -0.509 -0.932 0.939 0.637 RESID 638 (V): -0.310 0.106 1.064 0.141 0.026 -0.113 RESID 639 (E): 0.741 0.124 0.453 -0.611 0.245 0.040 RESID 640 (E): 2.819 -0.080 -0.166 0.054 1.586 0.225 RESID 641 (E): 1.796 -0.008 0.839 -0.108 -0.250 0.830 RESID 642 (E): 3.086 -0.106 -0.365 0.575 -0.397 0.365 RESID 643 (A): -1.873 -0.009 0.671 -0.197 -0.193 -0.562 RESID 644 (K): 0.184 -0.015 -0.648 0.224 0.379 0.001 RESID 645 (R): -0.153 0.114 0.420 -0.594 0.426 0.418 RESID 646 (I): -0.124 0.151 0.809 -1.077 0.283 -0.446 RESID 647 (A): 1.297 0.212 0.013 -0.712 0.126 -0.079 RESID 648 (E): -0.166 -0.008 -0.728 -0.560 0.571 -0.142 RESID 649 (M): 0.953 0.002 -0.617 -0.658 -0.561 0.474 RESID 650 (G): 2.905 ----- -2.559 -0.086 ----- 0.050 RESID 651 (K): -2.190 -0.719 ----- -0.851 -0.452 -1.177 RESID 652 (P): ----- 0.899 0.382 -0.369 -0.087 ----- RESID 653 (V): -2.311 0.193 0.472 -0.622 2.757 0.316 RESID 654 (L): -0.834 0.098 0.879 -0.283 1.211 0.280 RESID 655 (G): -0.808 ----- -0.140 -0.816 ----- 0.611 RESID 656 (E): 1.411 -0.409 -0.017 1.213 0.430 -0.087 RESID 657 (H): -4.231 0.699 ----- -2.192 -1.287 0.185 RESID 658 (P): ----- 0.604 -0.324 1.159 2.808 ----- RESID 659 (K): 3.493 0.576 -1.113 0.217 -0.497 0.657 RESID 660 (L): 4.908 -0.571 -0.258 -0.246 -1.143 0.091 RESID 661 (E): 2.749 -0.565 -2.212 -1.322 -0.611 0.268 RESID 662 (V): 7.338 -1.128 0.685 1.535 -3.527 -0.638 RESID 663 (I): 1.876 -0.432 0.247 0.861 -2.924 0.756 RESID 664 (I): -0.708 -0.230 ----- -0.222 1.091 0.125 RESID 670 (F): ----- 0.124 -0.034 -1.020 -0.173 ----- RESID 671 (K): -1.399 0.099 0.408 0.458 0.259 -0.025 RESID 672 (S): 5.361 0.403 0.469 -0.060 0.719 0.777 RESID 673 (T): 0.687 0.602 0.294 -0.355 0.238 -0.229 RESID 674 (V): -0.261 0.439 0.324 -0.962 1.489 -0.010 DATA CS_STAT_INFO N RMS: 2.617 ppm Count: 129 Average Difference: -0.018 +/- 2.627 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 146 Average Difference: 0.019 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 116 Average Difference: 0.002 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 135 Average Difference: -0.080 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.641 ppm Count: 121 Average Difference: -0.243 +/- 1.630 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 129 Average Difference: -0.107 +/- 0.489 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 123.232 1.874 RESID 529 (A): HA 4.490 4.490 4.603 -0.113 RESID 529 (A): CA 53.394 53.394 50.356 3.038 RESID 529 (A): CB 19.131 19.131 20.850 -1.719 RESID 529 (A): H 8.245 8.245 7.656 0.589 RESID 530 (G): N 107.513 107.513 106.714 0.799 RESID 530 (G): C 171.617 171.617 173.858 -2.241 RESID 530 (G): CA 44.529 44.529 43.407 1.121 RESID 530 (G): H 7.365 7.365 7.930 -0.565 RESID 531 (I): N 121.275 121.275 119.898 1.377 RESID 531 (I): HA 4.672 4.672 4.381 0.291 RESID 531 (I): C 177.630 177.630 175.095 2.535 RESID 531 (I): CA 60.320 60.320 62.240 -1.920 RESID 531 (I): CB 37.838 37.838 38.770 -0.932 RESID 531 (I): H 8.100 8.100 8.069 0.031 RESID 532 (F): N 126.918 126.918 126.060 0.858 RESID 532 (F): HA 5.333 5.333 5.413 -0.080 RESID 532 (F): C 175.636 175.636 175.043 0.593 RESID 532 (F): CA 57.659 57.659 56.578 1.081 RESID 532 (F): CB 41.159 41.159 42.529 -1.369 RESID 532 (F): H 8.857 8.857 8.263 0.594 RESID 533 (T): N 117.502 117.502 115.503 1.999 RESID 533 (T): HA 4.521 4.521 4.807 -0.286 RESID 533 (T): C 171.776 171.776 172.977 -1.201 RESID 533 (T): CA 60.237 60.237 60.728 -0.491 RESID 533 (T): CB 70.660 70.660 71.299 -0.639 RESID 533 (T): H 8.896 8.896 8.955 -0.059 RESID 534 (F): N 123.348 123.348 120.550 2.798 RESID 534 (F): HA 5.256 5.256 5.398 -0.142 RESID 534 (F): C 178.264 178.264 176.635 1.629 RESID 534 (F): CA 60.092 60.092 54.481 5.611 RESID 534 (F): CB 40.134 40.134 40.498 -0.364 RESID 534 (F): H 8.700 8.700 8.864 -0.164 RESID 535 (E): N 119.865 119.865 120.194 -0.329 RESID 535 (E): HA 4.183 4.183 4.119 0.064 RESID 535 (E): CA 59.084 59.084 59.602 -0.518 RESID 535 (E): CB 31.337 31.337 30.308 1.029 RESID 535 (E): H 10.409 10.409 8.825 1.584 RESID 536 (C): N 112.803 112.803 114.281 -1.478 RESID 536 (C): HA 4.034 4.034 4.587 -0.553 RESID 536 (C): CA 54.827 54.827 56.716 -1.889 RESID 536 (C): CB 42.197 42.197 31.159 11.038 RESID 536 (C): H 7.573 7.573 7.661 -0.088 RESID 537 (D): N 111.845 111.845 116.782 -4.937 RESID 537 (D): HA 4.854 4.854 5.002 -0.148 RESID 537 (D): CA 55.291 55.291 53.828 1.463 RESID 537 (D): CB 42.321 42.321 41.875 0.446 RESID 537 (D): H 7.842 7.842 8.550 -0.708 RESID 538 (T): N 116.258 116.258 115.261 0.997 RESID 538 (T): HA 5.499 5.499 4.941 0.558 RESID 538 (T): CA 61.435 61.435 61.445 -0.010 RESID 538 (T): CB 72.869 72.869 71.662 1.207 RESID 538 (T): H 7.267 7.267 7.607 -0.340 RESID 539 (I): N 124.508 124.508 124.052 0.456 RESID 539 (I): HA 4.598 4.598 4.590 0.008 RESID 539 (I): CA 59.533 59.533 59.712 -0.179 RESID 539 (I): CB 42.799 42.799 42.523 0.277 RESID 539 (I): H 8.999 8.999 9.190 -0.191 RESID 540 (H): N 124.190 124.190 123.807 0.383 RESID 540 (H): HA 5.411 5.411 5.653 -0.242 RESID 540 (H): CA 54.368 54.368 54.789 -0.421 RESID 540 (H): CB 30.304 30.304 31.921 -1.617 RESID 540 (H): H 8.448 8.448 8.497 -0.049 RESID 541 (V): N 117.397 117.397 121.613 -4.216 RESID 541 (V): HA 4.675 4.675 4.780 -0.105 RESID 541 (V): C 173.626 173.626 174.057 -0.431 RESID 541 (V): CA 58.740 58.740 59.373 -0.633 RESID 541 (V): CB 36.067 36.067 34.711 1.356 RESID 541 (V): H 9.251 9.251 9.034 0.217 RESID 542 (S): N 116.666 116.666 114.457 2.209 RESID 542 (S): HA 4.462 4.462 4.888 -0.426 RESID 542 (S): C 176.302 176.302 175.338 0.964 RESID 542 (S): CA 57.219 57.219 56.172 1.047 RESID 542 (S): CB 63.946 63.946 65.365 -1.419 RESID 542 (S): H 8.264 8.264 8.328 -0.064 RESID 543 (E): N 125.811 125.811 125.715 0.096 RESID 543 (E): HA 3.840 3.840 4.119 -0.279 RESID 543 (E): C 175.878 175.878 178.576 -2.698 RESID 543 (E): CA 58.136 58.136 59.166 -1.030 RESID 543 (E): CB 30.006 30.006 29.089 0.917 RESID 543 (E): H 8.699 8.699 9.100 -0.401 RESID 544 (S): N 108.983 108.983 114.541 -5.558 RESID 544 (S): HA 4.362 4.362 4.296 0.066 RESID 544 (S): C 175.049 175.049 175.445 -0.396 RESID 544 (S): CA 57.579 57.579 60.517 -2.938 RESID 544 (S): CB 63.680 63.680 62.898 0.782 RESID 544 (S): H 7.884 7.884 7.768 0.116 RESID 545 (I): N 121.625 121.625 120.187 1.438 RESID 545 (I): HA 3.970 3.970 3.869 0.101 RESID 545 (I): C 174.330 174.330 177.057 -2.727 RESID 545 (I): CA 63.143 63.143 62.831 0.312 RESID 545 (I): CB 39.126 39.126 38.133 0.993 RESID 545 (I): H 7.560 7.560 7.579 -0.019 RESID 546 (G): N 112.886 112.886 108.411 4.475 RESID 546 (G): C 172.439 172.439 173.250 -0.811 RESID 546 (G): CA 46.135 46.135 46.312 -0.177 RESID 546 (G): H 8.632 8.632 8.390 0.242 RESID 547 (V): N 125.744 125.744 121.774 3.970 RESID 547 (V): HA 4.495 4.495 4.761 -0.266 RESID 547 (V): C 175.111 175.111 175.341 -0.230 RESID 547 (V): CA 61.410 61.410 61.317 0.093 RESID 547 (V): CB 33.597 33.597 34.487 -0.890 RESID 547 (V): H 7.926 7.926 7.902 0.024 RESID 548 (M): N 127.617 127.617 126.548 1.069 RESID 548 (M): HA 4.572 4.572 4.877 -0.305 RESID 548 (M): C 173.606 173.606 174.706 -1.100 RESID 548 (M): CA 54.344 54.344 54.389 -0.045 RESID 548 (M): CB 35.116 35.116 34.957 0.159 RESID 548 (M): H 9.067 9.067 9.094 -0.027 RESID 549 (E): N 123.813 123.813 121.447 2.366 RESID 549 (E): HA 5.275 5.275 5.469 -0.194 RESID 549 (E): C 175.567 175.567 175.581 -0.014 RESID 549 (E): CA 55.009 55.009 54.523 0.486 RESID 549 (E): CB 32.791 32.791 33.843 -1.052 RESID 549 (E): H 8.456 8.456 8.205 0.251 RESID 550 (V): N 120.851 120.851 119.983 0.868 RESID 550 (V): HA 4.574 4.574 4.349 0.225 RESID 550 (V): C 174.302 174.302 174.101 0.201 RESID 550 (V): CA 59.507 59.507 59.900 -0.393 RESID 550 (V): CB 35.123 35.123 34.883 0.240 RESID 550 (V): H 8.906 8.906 8.473 0.433 RESID 551 (K): N 121.748 121.748 125.414 -3.666 RESID 551 (K): HA 4.705 4.705 4.803 -0.098 RESID 551 (K): C 175.710 175.710 175.927 -0.217 RESID 551 (K): CA 56.476 56.476 55.084 1.393 RESID 551 (K): CB 34.874 34.874 33.912 0.962 RESID 551 (K): H 8.570 8.570 7.920 0.650 RESID 552 (V): N 121.485 121.485 124.881 -3.396 RESID 552 (V): HA 4.013 4.013 4.800 -0.787 RESID 552 (V): C 174.213 174.213 175.050 -0.837 RESID 552 (V): CA 62.624 62.624 61.767 0.858 RESID 552 (V): CB 33.168 33.168 32.705 0.463 RESID 552 (V): H 8.920 8.920 8.993 -0.073 RESID 553 (L): N 125.296 125.296 127.354 -2.058 RESID 553 (L): HA 4.882 4.882 5.093 -0.211 RESID 553 (L): C 174.656 174.656 176.110 -1.454 RESID 553 (L): CA 53.946 53.946 52.726 1.220 RESID 553 (L): CB 43.713 43.713 44.127 -0.414 RESID 553 (L): H 8.844 8.844 9.289 -0.445 RESID 554 (R): N 122.811 122.811 119.856 2.955 RESID 554 (R): HA 3.797 3.797 5.054 -1.257 RESID 554 (R): C 175.732 175.732 175.414 0.318 RESID 554 (R): CA 53.663 53.663 53.870 -0.207 RESID 554 (R): CB 33.848 33.848 32.972 0.876 RESID 554 (R): H 8.135 8.135 8.383 -0.248 RESID 555 (T): N 118.980 118.980 116.070 2.910 RESID 555 (T): HA 4.679 4.679 4.353 0.326 RESID 555 (T): C 174.418 174.418 176.462 -2.044 RESID 555 (T): CA 60.086 60.086 61.664 -1.578 RESID 555 (T): CB 71.330 71.330 70.107 1.223 RESID 555 (T): H 8.911 8.911 8.076 0.835 RESID 556 (S): N 112.158 112.158 118.528 -6.370 RESID 556 (S): HA 3.751 3.751 4.299 -0.548 RESID 556 (S): C 174.080 174.080 174.398 -0.318 RESID 556 (S): CA 62.080 62.080 59.247 2.833 RESID 556 (S): H 8.661 8.661 8.646 0.015 RESID 557 (G): N 108.479 108.479 108.904 -0.425 RESID 557 (G): C 171.501 171.501 172.732 -1.231 RESID 557 (G): CA 45.598 45.598 44.078 1.520 RESID 557 (G): H 7.715 7.715 7.913 -0.198 RESID 558 (A): N 121.977 121.977 122.989 -1.012 RESID 558 (A): HA 4.567 4.567 4.391 0.176 RESID 558 (A): C 176.241 176.241 176.840 -0.599 RESID 558 (A): CA 49.870 49.870 52.181 -2.311 RESID 558 (A): CB 19.889 19.889 18.805 1.084 RESID 558 (A): H 8.037 8.037 7.533 0.504 RESID 559 (R): N 119.461 119.461 125.743 -6.282 RESID 559 (R): HA 4.445 4.445 4.661 -0.216 RESID 559 (R): C 176.962 176.962 176.068 0.894 RESID 559 (R): CA 56.574 56.574 54.929 1.645 RESID 559 (R): CB 30.524 30.524 31.738 -1.214 RESID 559 (R): H 8.056 8.056 8.123 -0.067 RESID 560 (G): N 114.916 114.916 113.641 1.275 RESID 560 (G): C 173.239 173.239 173.193 0.046 RESID 560 (G): CA 44.755 44.755 44.683 0.072 RESID 560 (G): H 9.305 9.305 8.784 0.521 RESID 561 (T): N 116.156 116.156 117.999 -1.843 RESID 561 (T): HA 5.802 5.802 5.360 0.442 RESID 561 (T): C 174.797 174.797 174.038 0.759 RESID 561 (T): CA 61.473 61.473 62.684 -1.211 RESID 561 (T): CB 69.910 69.910 70.912 -1.002 RESID 561 (T): H 8.751 8.751 8.361 0.390 RESID 562 (V): N 128.765 128.765 126.464 2.301 RESID 562 (V): HA 4.983 4.983 4.987 -0.004 RESID 562 (V): C 174.086 174.086 173.662 0.424 RESID 562 (V): CA 60.297 60.297 61.044 -0.747 RESID 562 (V): CB 36.488 36.488 36.143 0.345 RESID 562 (V): H 9.577 9.577 9.496 0.081 RESID 563 (I): N 126.678 126.678 125.529 1.149 RESID 563 (I): HA 5.269 5.269 5.197 0.072 RESID 563 (I): C 175.626 175.626 173.939 1.687 RESID 563 (I): CA 58.481 58.481 59.000 -0.519 RESID 563 (I): CB 39.476 39.476 42.063 -2.587 RESID 563 (I): H 8.845 8.845 9.195 -0.350 RESID 564 (V): N 127.918 127.918 126.329 1.589 RESID 564 (V): HA 4.415 4.415 4.636 -0.221 RESID 564 (V): CA 59.018 59.018 58.349 0.669 RESID 564 (V): CB 34.655 34.655 34.191 0.464 RESID 564 (V): H 9.327 9.327 9.047 0.280 RESID 565 (P): HA 5.206 5.206 5.424 -0.218 RESID 565 (P): C 175.686 175.686 176.648 -0.962 RESID 565 (P): CA 62.115 62.115 62.078 0.037 RESID 565 (P): CB 33.384 33.384 32.481 0.903 RESID 566 (F): N 115.589 115.589 115.771 -0.182 RESID 566 (F): HA 5.837 5.837 5.746 0.091 RESID 566 (F): C 173.985 173.985 173.477 0.508 RESID 566 (F): CA 56.602 56.602 55.730 0.872 RESID 566 (F): CB 44.080 44.080 43.358 0.722 RESID 566 (F): H 8.494 8.494 8.627 -0.133 RESID 567 (R): N 115.601 115.601 115.862 -0.261 RESID 567 (R): HA 5.486 5.486 5.199 0.287 RESID 567 (R): C 175.280 175.280 175.457 -0.177 RESID 567 (R): CA 55.483 55.483 54.974 0.509 RESID 567 (R): CB 33.484 33.484 33.434 0.050 RESID 567 (R): H 8.608 8.608 8.782 -0.174 RESID 568 (T): N 111.816 111.816 117.932 -6.116 RESID 568 (T): HA 5.511 5.511 4.657 0.854 RESID 568 (T): C 175.407 175.407 174.491 0.916 RESID 568 (T): CA 60.831 60.831 63.673 -2.842 RESID 568 (T): CB 71.329 71.329 69.537 1.792 RESID 568 (T): H 8.488 8.488 8.340 0.148 RESID 569 (V): N 122.594 122.594 128.600 -6.006 RESID 569 (V): HA 4.484 4.484 4.305 0.179 RESID 569 (V): C 176.060 176.060 174.410 1.650 RESID 569 (V): CA 61.574 61.574 60.590 0.984 RESID 569 (V): CB 36.252 36.252 33.124 3.128 RESID 569 (V): H 9.386 9.386 9.429 -0.043 RESID 570 (E): N 125.308 125.308 127.562 -2.254 RESID 570 (E): HA 4.530 4.530 4.300 0.230 RESID 570 (E): C 176.554 176.554 175.010 1.544 RESID 570 (E): CA 58.796 58.796 56.354 2.442 RESID 570 (E): CB 30.491 30.491 29.704 0.787 RESID 570 (E): H 9.057 9.057 8.875 0.182 RESID 571 (G): N 112.019 112.019 111.615 0.404 RESID 571 (G): C 175.080 175.080 174.398 0.682 RESID 571 (G): CA 46.187 46.187 45.431 0.756 RESID 571 (G): H 7.712 7.712 8.303 -0.591 RESID 572 (T): N 119.895 119.895 118.262 1.633 RESID 572 (T): HA 4.365 4.365 4.630 -0.265 RESID 572 (T): C 176.824 176.824 172.748 4.076 RESID 572 (T): CA 63.722 63.722 61.377 2.345 RESID 572 (T): CB 69.515 69.515 68.722 0.793 RESID 572 (T): H 8.959 8.959 8.319 0.640 RESID 573 (A): N 125.682 125.682 128.798 -3.116 RESID 573 (A): HA 4.755 4.755 4.600 0.155 RESID 573 (A): C 176.378 176.378 175.796 0.582 RESID 573 (A): CA 51.093 51.093 52.186 -1.093 RESID 573 (A): CB 19.157 19.157 20.283 -1.126 RESID 573 (A): H 9.537 9.537 8.362 1.175 RESID 574 (K): N 121.739 121.739 121.437 0.302 RESID 574 (K): HA 4.536 4.536 4.264 0.272 RESID 574 (K): C 176.900 176.900 177.133 -0.233 RESID 574 (K): CA 53.714 53.714 55.602 -1.888 RESID 574 (K): CB 34.079 34.079 32.879 1.200 RESID 574 (K): H 9.681 9.681 8.288 1.393 RESID 575 (G): N 112.121 112.121 106.544 5.577 RESID 575 (G): C 177.301 177.301 174.556 2.745 RESID 575 (G): CA 42.909 42.909 44.272 -1.363 RESID 575 (G): H 9.328 9.328 7.047 2.281 RESID 576 (G): N 111.344 111.344 109.452 1.892 RESID 576 (G): C 175.524 175.524 174.578 0.946 RESID 576 (G): CA 46.970 46.970 46.024 0.946 RESID 576 (G): H 9.250 9.250 8.811 0.439 RESID 577 (G): N 104.364 104.364 110.763 -6.399 RESID 577 (G): C 173.186 173.186 174.210 -1.024 RESID 577 (G): CA 44.785 44.785 44.744 0.041 RESID 577 (G): H 7.980 7.980 8.041 -0.061 RESID 578 (E): N 121.636 121.636 120.376 1.260 RESID 578 (E): HA 4.221 4.221 4.319 -0.098 RESID 578 (E): C 175.506 175.506 175.931 -0.425 RESID 578 (E): CA 58.572 58.572 58.689 -0.117 RESID 578 (E): CB 28.251 28.251 30.569 -2.318 RESID 578 (E): H 7.230 7.230 7.455 -0.225 RESID 579 (D): N 111.867 111.867 115.529 -3.662 RESID 579 (D): HA 5.384 5.384 4.529 0.855 RESID 579 (D): C 176.690 176.690 175.417 1.273 RESID 579 (D): CA 55.157 55.157 55.098 0.059 RESID 579 (D): CB 42.846 42.846 41.692 1.154 RESID 579 (D): H 8.645 8.645 8.168 0.477 RESID 580 (F): N 116.532 116.532 112.334 4.198 RESID 580 (F): HA 4.996 4.996 5.064 -0.068 RESID 580 (F): C 173.037 173.037 173.338 -0.301 RESID 580 (F): CA 56.284 56.284 55.240 1.044 RESID 580 (F): CB 40.029 40.029 40.485 -0.456 RESID 580 (F): H 7.630 7.630 6.925 0.705 RESID 581 (E): N 119.916 119.916 119.048 0.868 RESID 581 (E): HA 4.256 4.256 4.801 -0.545 RESID 581 (E): C 175.507 175.507 177.112 -1.605 RESID 581 (E): CA 55.237 55.237 55.230 0.007 RESID 581 (E): CB 30.264 30.264 31.577 -1.313 RESID 581 (E): H 8.297 8.297 8.639 -0.342 RESID 582 (D): N 124.005 124.005 123.548 0.457 RESID 582 (D): HA 4.473 4.473 4.708 -0.235 RESID 582 (D): C 175.392 175.392 175.233 0.159 RESID 582 (D): CA 55.604 55.604 55.092 0.512 RESID 582 (D): CB 41.622 41.622 39.840 1.782 RESID 582 (D): H 8.353 8.353 8.359 -0.006 RESID 583 (A): N 124.597 124.597 127.476 -2.879 RESID 583 (A): HA 4.913 4.913 4.465 0.448 RESID 583 (A): C 174.334 174.334 175.821 -1.487 RESID 583 (A): CA 51.847 51.847 51.483 0.364 RESID 583 (A): CB 22.199 22.199 19.682 2.517 RESID 583 (A): H 8.657 8.657 7.993 0.664 RESID 584 (Y): N 118.797 118.797 119.962 -1.165 RESID 584 (Y): HA 4.750 4.750 4.774 -0.024 RESID 584 (Y): C 174.440 174.440 174.209 0.231 RESID 584 (Y): CA 55.517 55.517 55.432 0.085 RESID 584 (Y): CB 40.191 40.191 40.747 -0.556 RESID 584 (Y): H 7.913 7.913 7.390 0.523 RESID 585 (G): N 107.684 107.684 107.684 0.000 RESID 585 (G): C 171.312 171.312 171.203 0.109 RESID 585 (G): CA 45.414 45.414 44.801 0.613 RESID 585 (G): H 7.101 7.101 7.106 -0.005 RESID 586 (E): N 119.311 119.311 119.335 -0.024 RESID 586 (E): HA 4.858 4.858 4.918 -0.060 RESID 586 (E): C 175.356 175.356 175.754 -0.398 RESID 586 (E): CA 55.158 55.158 55.045 0.113 RESID 586 (E): CB 33.022 33.022 33.054 -0.032 RESID 586 (E): H 8.472 8.472 8.364 0.108 RESID 587 (L): N 124.179 124.179 123.506 0.673 RESID 587 (L): HA 4.603 4.603 4.722 -0.119 RESID 587 (L): C 175.087 175.087 175.776 -0.689 RESID 587 (L): CA 53.343 53.343 53.621 -0.278 RESID 587 (L): CB 44.581 44.581 44.505 0.076 RESID 587 (L): H 8.963 8.963 8.784 0.179 RESID 588 (E): N 125.384 125.384 124.763 0.621 RESID 588 (E): HA 4.860 4.860 4.474 0.386 RESID 588 (E): C 174.493 174.493 175.042 -0.549 RESID 588 (E): CA 55.222 55.222 56.291 -1.069 RESID 588 (E): CB 31.439 31.439 30.747 0.692 RESID 588 (E): H 8.740 8.740 8.776 -0.036 RESID 589 (F): N 127.941 127.941 124.994 2.947 RESID 589 (F): HA 4.750 4.750 4.861 -0.111 RESID 589 (F): C 175.073 175.073 174.555 0.518 RESID 589 (F): CA 56.483 56.483 56.848 -0.365 RESID 589 (F): CB 39.888 39.888 41.488 -1.600 RESID 589 (F): H 9.476 9.476 9.529 -0.053 RESID 590 (K): N 121.653 121.653 126.492 -4.839 RESID 590 (K): C 176.871 176.871 176.898 -0.027 RESID 590 (K): CA 55.738 55.738 55.067 0.671 RESID 590 (K): CB 33.296 33.296 33.766 -0.469 RESID 590 (K): H 9.276 9.276 8.593 0.683 RESID 591 (N): N 120.637 120.637 126.794 -6.157 RESID 591 (N): HA 4.721 4.721 4.335 0.386 RESID 591 (N): C 176.269 176.269 175.498 0.771 RESID 591 (N): CA 56.270 56.270 56.666 -0.396 RESID 591 (N): CB 40.229 40.229 37.619 2.610 RESID 591 (N): H 8.354 8.354 9.101 -0.747 RESID 592 (D): N 118.670 118.670 121.956 -3.286 RESID 592 (D): HA 4.482 4.482 4.698 -0.216 RESID 592 (D): C 175.204 175.204 177.913 -2.709 RESID 592 (D): CA 57.692 57.692 55.805 1.887 RESID 592 (D): CB 40.237 40.237 41.501 -1.264 RESID 592 (D): H 9.453 9.453 8.293 1.160 RESID 593 (E): N 120.467 120.467 117.879 2.588 RESID 593 (E): HA 4.679 4.679 4.170 0.509 RESID 593 (E): C 178.504 178.504 176.968 1.536 RESID 593 (E): CA 57.324 57.324 57.092 0.232 RESID 593 (E): CB 31.216 31.216 28.603 2.613 RESID 593 (E): H 8.265 8.265 8.070 0.195 RESID 594 (T): N 111.250 111.250 111.635 -0.385 RESID 594 (T): HA 4.895 4.895 4.629 0.266 RESID 594 (T): C 173.546 173.546 173.778 -0.232 RESID 594 (T): CA 62.349 62.349 63.507 -1.157 RESID 594 (T): CB 70.566 70.566 68.891 1.675 RESID 594 (T): H 8.849 8.849 8.047 0.802 RESID 595 (V): N 119.885 119.885 119.110 0.775 RESID 595 (V): HA 5.473 5.473 4.983 0.490 RESID 595 (V): C 174.332 174.332 175.119 -0.787 RESID 595 (V): CA 61.526 61.526 60.335 1.191 RESID 595 (V): CB 35.050 35.050 32.279 2.771 RESID 595 (V): H 7.606 7.606 7.555 0.051 RESID 596 (K): N 125.638 125.638 128.068 -2.430 RESID 596 (K): HA 4.633 4.633 4.724 -0.091 RESID 596 (K): C 174.742 174.742 174.296 0.446 RESID 596 (K): CA 53.347 53.347 54.174 -0.827 RESID 596 (K): CB 37.385 37.385 36.337 1.048 RESID 596 (K): H 8.481 8.481 8.697 -0.216 RESID 597 (T): N 110.601 110.601 112.450 -1.849 RESID 597 (T): HA 5.306 5.306 5.288 0.018 RESID 597 (T): C 173.730 173.730 173.492 0.238 RESID 597 (T): CA 60.180 60.180 60.410 -0.230 RESID 597 (T): CB 71.976 71.976 72.058 -0.082 RESID 597 (T): H 7.941 7.941 8.078 -0.137 RESID 598 (I): N 122.366 122.366 122.860 -0.494 RESID 598 (I): HA 3.787 3.787 3.913 -0.126 RESID 598 (I): C 174.183 174.183 174.274 -0.091 RESID 598 (I): CA 60.706 60.706 59.968 0.738 RESID 598 (I): CB 41.595 41.595 40.802 0.793 RESID 598 (I): H 8.779 8.779 8.569 0.210 RESID 599 (R): N 125.661 125.661 126.343 -0.682 RESID 599 (R): HA 5.421 5.421 5.316 0.105 RESID 599 (R): C 175.780 175.780 175.408 0.372 RESID 599 (R): CA 54.413 54.413 54.577 -0.164 RESID 599 (R): CB 32.629 32.629 32.722 -0.093 RESID 599 (R): H 8.086 8.086 8.366 -0.280 RESID 600 (V): N 121.446 121.446 122.665 -1.219 RESID 600 (V): HA 4.686 4.686 4.357 0.329 RESID 600 (V): C 174.641 174.641 174.303 0.338 RESID 600 (V): CA 60.556 60.556 60.991 -0.435 RESID 600 (V): CB 36.179 36.179 35.881 0.298 RESID 600 (V): H 8.438 8.438 8.809 -0.371 RESID 601 (K): N 129.467 129.467 128.616 0.851 RESID 601 (K): HA 4.594 4.594 4.581 0.013 RESID 601 (K): C 174.488 174.488 175.683 -1.195 RESID 601 (K): CA 56.530 56.530 55.852 0.678 RESID 601 (K): CB 33.186 33.186 33.136 0.050 RESID 601 (K): H 9.522 9.522 8.650 0.872 RESID 602 (I): N 128.157 128.157 127.248 0.909 RESID 602 (I): HA 4.307 4.307 4.345 -0.038 RESID 602 (I): C 176.545 176.545 175.436 1.109 RESID 602 (I): CA 58.680 58.680 58.954 -0.274 RESID 602 (I): CB 37.293 37.293 37.328 -0.035 RESID 602 (I): H 8.358 8.358 8.660 -0.302 RESID 603 (V): N 130.657 130.657 126.125 4.532 RESID 603 (V): HA 3.880 3.880 4.018 -0.138 RESID 603 (V): CA 63.148 63.148 62.886 0.261 RESID 603 (V): CB 32.598 32.598 32.504 0.094 RESID 603 (V): H 7.872 7.872 8.174 -0.302 RESID 604 (D): N 128.412 128.412 123.928 4.484 RESID 604 (D): HA 4.847 4.847 4.807 0.040 RESID 604 (D): CA 52.989 52.989 52.967 0.022 RESID 604 (D): CB 40.805 40.805 42.388 -1.583 RESID 604 (D): H 8.756 8.756 8.355 0.401 RESID 611 (Q): N 118.441 118.441 118.177 0.264 RESID 611 (Q): HA 4.395 4.395 4.668 -0.273 RESID 611 (Q): CA 57.887 57.887 55.910 1.976 RESID 611 (Q): CB 29.486 29.486 30.113 -0.627 RESID 611 (Q): H 8.153 8.153 7.822 0.331 RESID 612 (E): N 123.091 123.091 123.633 -0.542 RESID 612 (E): HA 4.676 4.676 4.894 -0.218 RESID 612 (E): C 174.635 174.635 174.619 0.016 RESID 612 (E): CA 54.730 54.730 55.114 -0.384 RESID 612 (E): CB 35.671 35.671 32.589 3.082 RESID 612 (E): H 7.741 7.741 8.291 -0.550 RESID 613 (N): N 116.331 116.331 119.730 -3.399 RESID 613 (N): HA 6.169 6.169 5.858 0.311 RESID 613 (N): C 174.069 174.069 173.548 0.521 RESID 613 (N): CA 50.206 50.206 53.262 -3.056 RESID 613 (N): CB 42.024 42.024 42.117 -0.093 RESID 613 (N): H 8.548 8.548 8.594 -0.046 RESID 614 (F): N 116.925 116.925 121.842 -4.917 RESID 614 (F): HA 4.479 4.479 4.907 -0.428 RESID 614 (F): C 170.555 170.555 172.247 -1.692 RESID 614 (F): CA 56.790 56.790 55.964 0.826 RESID 614 (F): CB 40.697 40.697 42.096 -1.399 RESID 614 (F): H 8.598 8.598 9.110 -0.512 RESID 615 (F): N 115.300 115.300 113.465 1.835 RESID 615 (F): HA 5.791 5.791 5.242 0.549 RESID 615 (F): C 175.558 175.558 173.978 1.580 RESID 615 (F): CA 55.320 55.320 55.249 0.071 RESID 615 (F): CB 43.092 43.092 42.363 0.729 RESID 615 (F): H 9.388 9.388 8.708 0.680 RESID 616 (I): N 119.503 119.503 119.697 -0.194 RESID 616 (I): HA 4.714 4.714 5.137 -0.423 RESID 616 (I): C 173.969 173.969 174.880 -0.911 RESID 616 (I): CA 61.377 61.377 60.479 0.898 RESID 616 (I): CB 39.034 39.034 41.139 -2.105 RESID 616 (I): H 9.149 9.149 8.144 1.005 RESID 617 (A): N 129.111 129.111 129.435 -0.324 RESID 617 (A): HA 5.202 5.202 5.317 -0.115 RESID 617 (A): C 177.331 177.331 176.099 1.232 RESID 617 (A): CA 51.188 51.188 49.438 1.750 RESID 617 (A): CB 21.703 21.703 22.070 -0.367 RESID 617 (A): H 9.404 9.404 8.420 0.984 RESID 618 (L): N 121.556 121.556 121.217 0.339 RESID 618 (L): HA 5.166 5.166 4.824 0.342 RESID 618 (L): C 177.673 177.673 177.929 -0.256 RESID 618 (L): CA 54.179 54.179 54.597 -0.418 RESID 618 (L): CB 42.634 42.634 42.549 0.085 RESID 618 (L): H 8.062 8.062 8.007 0.055 RESID 619 (G): N 110.294 110.294 110.865 -0.571 RESID 619 (G): C 171.055 171.055 174.007 -2.952 RESID 619 (G): CA 43.099 43.099 45.574 -2.475 RESID 619 (G): H 8.552 8.552 8.533 0.019 RESID 620 (E): N 116.697 116.697 119.198 -2.501 RESID 620 (E): HA 4.305 4.305 4.733 -0.428 RESID 620 (E): CA 54.652 54.652 54.257 0.395 RESID 620 (E): CB 29.986 29.986 32.948 -2.962 RESID 620 (E): H 7.838 7.838 8.339 -0.501 RESID 621 (P): HA 4.591 4.591 4.593 -0.002 RESID 621 (P): C 175.934 175.934 175.804 0.130 RESID 621 (P): CA 62.137 62.137 62.760 -0.623 RESID 621 (P): CB 33.017 33.017 32.318 0.699 RESID 622 (K): N 121.759 121.759 120.905 0.854 RESID 622 (K): HA 4.661 4.661 4.785 -0.124 RESID 622 (K): CA 54.880 54.880 55.044 -0.163 RESID 622 (K): CB 34.923 34.923 37.069 -2.146 RESID 622 (K): H 9.062 9.062 9.054 0.008 RESID 623 (W): N 128.407 128.407 125.768 2.639 RESID 623 (W): HA 5.113 5.113 4.745 0.368 RESID 623 (W): CA 54.687 54.687 56.097 -1.411 RESID 623 (W): CB 30.678 30.678 29.685 0.993 RESID 623 (W): H 9.291 9.291 8.898 0.393 RESID 624 (M): N 125.886 125.886 126.806 -0.920 RESID 624 (M): HA 4.694 4.694 4.604 0.090 RESID 624 (M): CA 54.868 54.868 54.372 0.496 RESID 624 (M): CB 31.452 31.452 33.039 -1.587 RESID 624 (M): H 8.753 8.753 8.071 0.682 RESID 625 (E): N 119.478 119.478 124.468 -4.990 RESID 625 (E): HA 4.220 4.220 4.311 -0.091 RESID 625 (E): CA 56.041 56.041 56.142 -0.101 RESID 625 (E): CB 30.733 30.733 31.233 -0.500 RESID 625 (E): H 7.328 7.328 8.297 -0.969 RESID 626 (R): HA 3.962 3.962 4.119 -0.157 RESID 626 (R): C 176.645 176.645 175.456 1.189 RESID 626 (R): CA 56.462 56.462 56.041 0.421 RESID 626 (R): CB 30.638 30.638 29.461 1.177 RESID 627 (G): N 108.692 108.692 110.522 -1.830 RESID 627 (G): C 174.095 174.095 173.630 0.465 RESID 627 (G): CA 45.483 45.483 44.859 0.624 RESID 627 (G): H 8.374 8.374 8.154 0.220 RESID 628 (I): N 118.767 118.767 122.396 -3.629 RESID 628 (I): HA 4.235 4.235 4.283 -0.048 RESID 628 (I): C 176.136 176.136 177.096 -0.960 RESID 628 (I): CA 60.878 60.878 61.688 -0.811 RESID 628 (I): CB 39.271 39.271 38.682 0.589 RESID 628 (I): H 7.798 7.798 8.255 -0.457 RESID 629 (S): N 119.432 119.432 122.626 -3.194 RESID 629 (S): HA 4.453 4.453 4.077 0.376 RESID 629 (S): C 174.236 174.236 174.556 -0.320 RESID 629 (S): CA 58.393 58.393 61.417 -3.024 RESID 629 (S): CB 63.776 63.776 62.937 0.839 RESID 629 (S): H 8.338 8.338 8.788 -0.450 RESID 630 (E): N 123.280 123.280 118.314 4.966 RESID 630 (E): HA 4.349 4.349 4.016 0.333 RESID 630 (E): C 176.323 176.323 176.037 0.286 RESID 630 (E): CA 56.538 56.538 57.140 -0.602 RESID 630 (E): CB 30.468 30.468 29.872 0.596 RESID 630 (E): H 8.411 8.411 8.152 0.259 RESID 631 (V): N 121.838 121.838 120.864 0.974 RESID 631 (V): HA 4.203 4.203 3.928 0.275 RESID 631 (V): C 176.411 176.411 176.986 -0.575 RESID 631 (V): CA 62.509 62.509 63.878 -1.369 RESID 631 (V): CB 32.679 32.679 32.461 0.219 RESID 631 (V): H 8.203 8.203 8.434 -0.231 RESID 632 (T): N 116.733 116.733 119.064 -2.331 RESID 632 (T): C 174.523 174.523 174.171 0.352 RESID 632 (T): CA 61.638 61.638 63.468 -1.830 RESID 632 (T): CB 70.035 70.035 69.008 1.027 RESID 632 (T): H 8.286 8.286 8.297 -0.011 RESID 633 (D): N 121.548 121.548 121.023 0.525 RESID 633 (D): HA 4.610 4.610 4.640 -0.030 RESID 633 (D): C 175.472 175.472 176.802 -1.330 RESID 633 (D): CA 54.370 54.370 54.548 -0.178 RESID 633 (D): CB 40.856 40.856 40.037 0.819 RESID 633 (D): H 8.355 8.355 8.211 0.144 RESID 634 (R): N 118.365 118.365 121.035 -2.670 RESID 634 (R): HA 4.420 4.420 4.375 0.045 RESID 634 (R): C 175.259 175.259 175.218 0.041 RESID 634 (R): CA 55.504 55.504 54.617 0.887 RESID 634 (R): CB 31.159 31.159 28.154 3.005 RESID 634 (R): H 7.767 7.767 7.540 0.227 RESID 635 (K): N 121.629 121.629 122.019 -0.390 RESID 635 (K): HA 4.328 4.328 4.178 0.150 RESID 635 (K): C 176.757 176.757 175.616 1.141 RESID 635 (K): CA 56.207 56.207 57.050 -0.843 RESID 635 (K): CB 32.705 32.705 32.784 -0.079 RESID 635 (K): H 8.315 8.315 7.843 0.472 RESID 636 (L): N 124.700 124.700 125.925 -1.225 RESID 636 (L): HA 4.526 4.526 4.676 -0.150 RESID 636 (L): C 178.439 178.439 176.026 2.413 RESID 636 (L): CA 55.062 55.062 53.035 2.027 RESID 636 (L): CB 42.534 42.534 44.915 -2.381 RESID 636 (L): H 8.367 8.367 8.216 0.151 RESID 637 (T): N 114.124 114.124 114.889 -0.765 RESID 637 (T): HA 4.453 4.453 4.344 0.109 RESID 637 (T): C 175.386 175.386 175.605 -0.219 RESID 637 (T): CA 61.340 61.340 61.965 -0.625 RESID 637 (T): CB 70.821 70.821 69.764 1.057 RESID 637 (T): H 8.790 8.790 8.127 0.663 RESID 638 (V): N 120.499 120.499 122.475 -1.976 RESID 638 (V): HA 3.974 3.974 3.922 0.052 RESID 638 (V): C 178.076 178.076 176.828 1.248 RESID 638 (V): CA 65.198 65.198 64.637 0.561 RESID 638 (V): CB 32.024 32.024 31.969 0.055 RESID 638 (V): H 8.434 8.434 8.546 -0.112 RESID 639 (E): N 120.927 120.927 120.138 0.789 RESID 639 (E): HA 4.177 4.177 4.031 0.146 RESID 639 (E): C 179.289 179.289 178.863 0.426 RESID 639 (E): CA 59.355 59.355 60.107 -0.752 RESID 639 (E): CB 29.356 29.356 29.036 0.320 RESID 639 (E): H 8.605 8.605 8.509 0.096 RESID 640 (E): N 121.569 121.569 118.772 2.797 RESID 640 (E): HA 4.087 4.087 4.168 -0.081 RESID 640 (E): C 179.220 179.220 179.396 -0.176 RESID 640 (E): CA 58.880 58.880 58.876 0.004 RESID 640 (E): CB 30.705 30.705 29.162 1.543 RESID 640 (E): H 8.030 8.030 7.796 0.234 RESID 641 (E): N 121.178 121.178 119.290 1.888 RESID 641 (E): HA 4.038 4.038 4.002 0.036 RESID 641 (E): C 179.216 179.216 178.172 1.044 RESID 641 (E): CA 59.503 59.503 59.671 -0.168 RESID 641 (E): CB 29.494 29.494 29.830 -0.336 RESID 641 (E): H 8.704 8.704 8.047 0.657 RESID 642 (E): N 120.728 120.728 117.662 3.066 RESID 642 (E): HA 4.193 4.193 4.265 -0.072 RESID 642 (E): C 178.111 178.111 178.628 -0.517 RESID 642 (E): CA 58.929 58.929 58.504 0.425 RESID 642 (E): CB 29.366 29.366 29.615 -0.249 RESID 642 (E): H 8.115 8.115 7.555 0.560 RESID 643 (A): N 121.287 121.287 123.061 -1.774 RESID 643 (A): HA 4.078 4.078 4.057 0.021 RESID 643 (A): C 180.406 180.406 179.793 0.613 RESID 643 (A): CA 54.985 54.985 55.218 -0.233 RESID 643 (A): CB 18.126 18.126 18.276 -0.149 RESID 643 (A): H 7.934 7.934 8.628 -0.694 RESID 644 (K): N 119.267 119.267 118.990 0.277 RESID 644 (K): HA 4.077 4.077 4.078 -0.001 RESID 644 (K): C 177.962 177.962 178.774 -0.812 RESID 644 (K): CA 59.112 59.112 58.811 0.301 RESID 644 (K): CB 32.615 32.615 32.202 0.413 RESID 644 (K): H 7.976 7.976 7.861 0.115 RESID 645 (R): N 119.852 119.852 119.943 -0.091 RESID 645 (R): HA 4.144 4.144 4.094 0.050 RESID 645 (R): C 179.120 179.120 178.822 0.298 RESID 645 (R): CA 59.061 59.061 59.468 -0.407 RESID 645 (R): CB 30.373 30.373 30.083 0.290 RESID 645 (R): H 7.858 7.858 7.415 0.443 RESID 646 (I): N 119.154 119.154 118.946 0.208 RESID 646 (I): HA 3.852 3.852 3.759 0.093 RESID 646 (I): C 178.465 178.465 177.644 0.821 RESID 646 (I): CA 63.897 63.897 65.305 -1.407 RESID 646 (I): CB 38.099 38.099 37.931 0.168 RESID 646 (I): H 8.062 8.062 8.598 -0.536 RESID 647 (A): N 123.362 123.362 121.922 1.440 RESID 647 (A): HA 4.250 4.250 4.261 -0.011 RESID 647 (A): C 179.661 179.661 179.160 0.501 RESID 647 (A): CA 54.612 54.612 54.861 -0.249 RESID 647 (A): CB 18.442 18.442 18.647 -0.205 RESID 647 (A): H 7.982 7.982 7.745 0.237 RESID 648 (E): N 116.558 116.558 116.937 -0.379 RESID 648 (E): HA 4.255 4.255 4.356 -0.101 RESID 648 (E): C 178.120 178.120 179.446 -1.326 RESID 648 (E): CA 58.045 58.045 57.604 0.441 RESID 648 (E): CB 29.968 29.968 29.273 0.696 RESID 648 (E): H 8.003 8.003 7.998 0.005 RESID 649 (M): N 118.063 118.063 118.844 -0.781 RESID 649 (M): HA 4.341 4.341 4.256 0.085 RESID 649 (M): C 177.201 177.201 177.831 -0.630 RESID 649 (M): CA 57.171 57.171 58.218 -1.046 RESID 649 (M): CB 32.859 32.859 33.263 -0.404 RESID 649 (M): H 7.891 7.891 8.038 -0.147 RESID 650 (G): N 108.539 108.539 105.086 3.453 RESID 650 (G): C 171.582 171.582 173.856 -2.274 RESID 650 (G): CA 45.352 45.352 45.310 0.042 RESID 650 (G): H 8.101 8.101 7.898 0.203 RESID 651 (K): N 118.050 118.050 120.723 -2.673 RESID 651 (K): HA 3.474 3.474 4.225 -0.751 RESID 651 (K): CA 54.441 54.441 55.092 -0.650 RESID 651 (K): CB 31.510 31.510 32.043 -0.533 RESID 651 (K): H 6.851 6.851 7.929 -1.078 RESID 652 (P): HA 5.201 5.201 4.342 0.859 RESID 652 (P): C 176.376 176.376 175.990 0.386 RESID 652 (P): CA 62.151 62.151 62.461 -0.310 RESID 652 (P): CB 32.731 32.731 32.515 0.216 RESID 653 (V): N 111.326 111.326 113.903 -2.577 RESID 653 (V): HA 4.733 4.733 4.443 0.290 RESID 653 (V): C 175.388 175.388 175.144 0.244 RESID 653 (V): CA 59.019 59.019 59.247 -0.228 RESID 653 (V): CB 37.544 37.544 34.642 2.902 RESID 653 (V): H 8.045 8.045 7.682 0.363 RESID 654 (L): N 120.185 120.185 121.107 -0.922 RESID 654 (L): HA 5.003 5.003 4.557 0.446 RESID 654 (L): C 178.278 178.278 177.814 0.464 RESID 654 (L): CA 54.433 54.433 54.836 -0.403 RESID 654 (L): CB 43.171 43.171 41.110 2.061 RESID 654 (L): H 8.688 8.688 8.510 0.178 RESID 655 (G): N 108.421 108.421 110.066 -1.645 RESID 655 (G): C 174.170 174.170 174.324 -0.154 RESID 655 (G): CA 44.245 44.245 44.653 -0.408 RESID 655 (G): H 8.834 8.834 8.089 0.745 RESID 656 (E): N 120.940 120.940 119.520 1.420 RESID 656 (E): HA 3.728 3.728 4.098 -0.370 RESID 656 (E): C 176.258 176.258 175.938 0.320 RESID 656 (E): CA 59.290 59.290 57.868 1.422 RESID 656 (E): CB 30.295 30.295 29.862 0.433 RESID 656 (E): H 8.744 8.744 8.470 0.274 RESID 657 (H): N 112.244 112.244 116.804 -4.560 RESID 657 (H): HA 5.674 5.674 4.918 0.756 RESID 657 (H): CA 51.066 51.066 53.130 -2.064 RESID 657 (H): CB 29.065 29.065 29.925 -0.860 RESID 657 (H): H 8.096 8.096 8.006 0.090 RESID 658 (P): HA 4.684 4.684 4.171 0.513 RESID 658 (P): C 174.343 174.343 174.931 -0.588 RESID 658 (P): CA 64.076 64.076 62.880 1.196 RESID 658 (P): CB 33.586 33.586 31.875 1.710 RESID 659 (K): N 120.271 120.271 117.390 2.881 RESID 659 (K): HA 5.418 5.418 5.014 0.404 RESID 659 (K): C 173.164 173.164 174.194 -1.030 RESID 659 (K): CA 55.458 55.458 55.136 0.322 RESID 659 (K): CB 35.868 35.868 36.041 -0.173 RESID 659 (K): H 7.689 7.689 7.086 0.603 RESID 660 (L): N 131.198 131.198 124.847 6.351 RESID 660 (L): HA 4.434 4.434 4.843 -0.409 RESID 660 (L): C 174.531 174.531 174.381 0.150 RESID 660 (L): CA 53.283 53.283 53.745 -0.462 RESID 660 (L): CB 44.075 44.075 45.718 -1.643 RESID 660 (L): H 8.955 8.955 8.667 0.288 RESID 661 (E): N 129.180 129.180 126.888 2.292 RESID 661 (E): HA 4.135 4.135 4.739 -0.604 RESID 661 (E): C 173.054 173.054 175.176 -2.122 RESID 661 (E): CA 55.017 55.017 56.187 -1.170 RESID 661 (E): CB 30.913 30.913 31.043 -0.130 RESID 661 (E): H 8.716 8.716 8.100 0.616 RESID 662 (V): N 129.019 129.019 125.360 3.659 RESID 662 (V): HA 3.987 3.987 4.850 -0.863 RESID 662 (V): C 174.338 174.338 174.570 -0.232 RESID 662 (V): CA 60.341 60.341 59.658 0.683 RESID 662 (V): CB 31.242 31.242 33.448 -2.206 RESID 662 (V): H 8.595 8.595 9.058 -0.463 RESID 663 (I): N 126.055 126.055 126.780 -0.725 RESID 663 (I): HA 4.329 4.329 4.713 -0.384 RESID 663 (I): C 175.230 175.230 175.246 -0.016 RESID 663 (I): CA 59.644 59.644 59.433 0.211 RESID 663 (I): CB 38.628 38.628 39.657 -1.029 RESID 663 (I): H 8.497 8.497 8.766 -0.269 RESID 664 (I): N 127.054 127.054 128.285 -1.231 RESID 664 (I): HA 4.337 4.337 4.726 -0.389 RESID 664 (I): CA 61.068 61.068 60.852 0.216 RESID 664 (I): CB 38.990 38.990 37.630 1.360 RESID 664 (I): H 9.081 9.081 8.780 0.301 RESID 670 (F): HA 4.542 4.542 4.665 -0.123 RESID 670 (F): C 175.319 175.319 173.961 1.358 RESID 670 (F): CA 57.841 57.841 57.461 0.380 RESID 670 (F): CB 39.670 39.670 41.054 -1.385 RESID 671 (K): N 123.906 123.906 123.643 0.263 RESID 671 (K): HA 4.322 4.322 4.476 -0.154 RESID 671 (K): C 175.912 175.912 174.711 1.201 RESID 671 (K): CA 55.951 55.951 55.499 0.452 RESID 671 (K): CB 33.449 33.449 34.145 -0.696 RESID 671 (K): H 8.068 8.068 7.731 0.337 RESID 672 (S): N 117.458 117.458 115.120 2.338 RESID 672 (S): HA 4.454 4.454 4.539 -0.085 RESID 672 (S): C 174.757 174.757 174.399 0.358 RESID 672 (S): CA 58.328 58.328 57.826 0.502 RESID 672 (S): CB 63.949 63.949 63.453 0.496 RESID 672 (S): H 8.306 8.306 8.232 0.074 RESID 673 (T): N 115.639 115.639 113.715 1.924 RESID 673 (T): HA 4.950 4.950 4.637 0.313 RESID 673 (T): C 174.420 174.420 173.589 0.831 RESID 673 (T): CA 61.652 61.652 61.237 0.415 RESID 673 (T): CB 69.937 69.937 70.287 -0.350 RESID 673 (T): H 8.113 8.113 7.813 0.300 RESID 674 (V): N 120.957 120.957 119.987 0.970 RESID 674 (V): HA 4.225 4.225 4.353 -0.128 RESID 674 (V): C 174.979 174.979 174.518 0.461 RESID 674 (V): CA 62.169 62.169 62.444 -0.275 RESID 674 (V): CB 32.937 32.937 34.111 -1.174 RESID 674 (V): H 8.087 8.087 8.813 -0.726 N HA C CA CB H RESID 530 (G): 0.799 ----- -2.241 1.121 ----- -0.565 RESID 531 (I): 1.377 0.291 2.535 -1.920 -0.932 0.031 RESID 532 (F): 0.858 -0.080 0.593 1.081 -1.369 0.594 RESID 533 (T): 1.999 -0.286 -1.201 -0.491 -0.639 -0.059 RESID 534 (F): 2.798 -0.142 1.629 5.611 -0.364 -0.164 RESID 535 (E): -0.329 0.064 ----- -0.518 1.029 1.584 RESID 536 (C): -1.478 -0.553 ----- -1.889 11.038 -0.088 RESID 537 (D): -4.937 -0.148 ----- 1.463 0.446 -0.708 RESID 538 (T): 0.997 0.558 ----- -0.010 1.207 -0.340 RESID 539 (I): 0.456 0.008 ----- -0.179 0.277 -0.191 RESID 540 (H): 0.383 -0.242 ----- -0.421 -1.617 -0.049 RESID 541 (V): -4.216 -0.105 -0.431 -0.633 1.356 0.217 RESID 542 (S): 2.209 -0.426 0.964 1.047 -1.419 -0.064 RESID 543 (E): 0.096 -0.279 -2.698 -1.030 0.917 -0.401 RESID 544 (S): -5.558 0.066 -0.396 -2.938 0.782 0.116 RESID 545 (I): 1.438 0.101 -2.727 0.312 0.993 -0.019 RESID 546 (G): 4.475 ----- -0.811 -0.177 ----- 0.242 RESID 547 (V): 3.970 -0.266 -0.230 0.093 -0.890 0.024 RESID 548 (M): 1.069 -0.305 -1.100 -0.045 0.159 -0.027 RESID 549 (E): 2.366 -0.194 -0.014 0.486 -1.052 0.251 RESID 550 (V): 0.868 0.225 0.201 -0.393 0.240 0.433 RESID 551 (K): -3.666 -0.098 -0.217 1.393 0.962 0.650 RESID 552 (V): -3.396 -0.787 -0.837 0.858 0.463 -0.073 RESID 553 (L): -2.058 -0.211 -1.454 1.220 -0.414 -0.445 RESID 554 (R): 2.955 -1.257 0.318 -0.207 0.876 -0.248 RESID 555 (T): 2.910 0.326 -2.044 -1.578 1.223 0.835 RESID 556 (S): -6.370 -0.548 -0.318 2.833 ----- 0.015 RESID 557 (G): -0.425 ----- -1.231 1.520 ----- -0.198 RESID 558 (A): -1.012 0.176 -0.599 -2.311 1.084 0.504 RESID 559 (R): -6.282 -0.216 0.894 1.645 -1.214 -0.067 RESID 560 (G): 1.275 ----- 0.046 0.072 ----- 0.521 RESID 561 (T): -1.843 0.442 0.759 -1.211 -1.002 0.390 RESID 562 (V): 2.301 -0.004 0.424 -0.747 0.345 0.081 RESID 563 (I): 1.149 0.072 1.687 -0.519 -2.587 -0.350 RESID 564 (V): 1.589 -0.221 ----- 0.669 0.464 0.280 RESID 565 (P): ----- -0.218 -0.962 0.037 0.903 ----- RESID 566 (F): -0.182 0.091 0.508 0.872 0.722 -0.133 RESID 567 (R): -0.261 0.287 -0.177 0.509 0.050 -0.174 RESID 568 (T): -6.116 0.854 0.916 -2.842 1.792 0.148 RESID 569 (V): -6.006 0.179 1.650 0.984 3.128 -0.043 RESID 570 (E): -2.254 0.230 1.544 2.442 0.787 0.182 RESID 571 (G): 0.404 ----- 0.682 0.756 ----- -0.591 RESID 572 (T): 1.633 -0.265 4.076 2.345 0.793 0.640 RESID 573 (A): -3.116 0.155 0.582 -1.093 -1.126 1.175 RESID 574 (K): 0.302 0.272 -0.233 -1.888 1.200 1.393 RESID 575 (G): 5.577 ----- 2.745 -1.363 ----- 2.281 RESID 576 (G): 1.892 ----- 0.946 0.946 ----- 0.439 RESID 577 (G): -6.399 ----- -1.024 0.041 ----- -0.061 RESID 578 (E): 1.260 -0.098 -0.425 -0.117 -2.318 -0.225 RESID 579 (D): -3.662 0.855 1.273 0.059 1.154 0.477 RESID 580 (F): 4.198 -0.068 -0.301 1.044 -0.456 0.705 RESID 581 (E): 0.868 -0.545 -1.605 0.007 -1.313 -0.342 RESID 582 (D): 0.457 -0.235 0.159 0.512 1.782 -0.006 RESID 583 (A): -2.879 0.448 -1.487 0.364 2.517 0.664 RESID 584 (Y): -1.165 -0.024 0.231 0.085 -0.556 0.523 RESID 585 (G): 0.000 ----- 0.109 0.613 ----- -0.005 RESID 586 (E): -0.024 -0.060 -0.398 0.113 -0.032 0.108 RESID 587 (L): 0.673 -0.119 -0.689 -0.278 0.076 0.179 RESID 588 (E): 0.621 0.386 -0.549 -1.069 0.692 -0.036 RESID 589 (F): 2.947 -0.111 0.518 -0.365 -1.600 -0.053 RESID 590 (K): -4.839 ----- -0.027 0.671 -0.469 0.683 RESID 591 (N): -6.157 0.386 0.771 -0.396 2.610 -0.747 RESID 592 (D): -3.286 -0.216 -2.709 1.887 -1.264 1.160 RESID 593 (E): 2.588 0.509 1.536 0.232 2.613 0.195 RESID 594 (T): -0.385 0.266 -0.232 -1.157 1.675 0.802 RESID 595 (V): 0.775 0.490 -0.787 1.191 2.771 0.051 RESID 596 (K): -2.430 -0.091 0.446 -0.827 1.048 -0.216 RESID 597 (T): -1.849 0.018 0.238 -0.230 -0.082 -0.137 RESID 598 (I): -0.494 -0.126 -0.091 0.738 0.793 0.210 RESID 599 (R): -0.682 0.105 0.372 -0.164 -0.093 -0.280 RESID 600 (V): -1.219 0.329 0.338 -0.435 0.298 -0.371 RESID 601 (K): 0.851 0.013 -1.195 0.678 0.050 0.872 RESID 602 (I): 0.909 -0.038 1.109 -0.274 -0.035 -0.302 RESID 603 (V): 4.532 -0.138 ----- 0.261 0.094 -0.302 RESID 604 (D): 4.484 0.040 ----- 0.022 -1.583 0.401 RESID 611 (Q): 0.264 -0.273 ----- 1.976 -0.627 0.331 RESID 612 (E): -0.542 -0.218 0.016 -0.384 3.082 -0.550 RESID 613 (N): -3.399 0.311 0.521 -3.056 -0.093 -0.046 RESID 614 (F): -4.917 -0.428 -1.692 0.826 -1.399 -0.512 RESID 615 (F): 1.835 0.549 1.580 0.071 0.729 0.680 RESID 616 (I): -0.194 -0.423 -0.911 0.898 -2.105 1.005 RESID 617 (A): -0.324 -0.115 1.232 1.750 -0.367 0.984 RESID 618 (L): 0.339 0.342 -0.256 -0.418 0.085 0.055 RESID 619 (G): -0.571 ----- -2.952 -2.475 ----- 0.019 RESID 620 (E): -2.501 -0.428 ----- 0.395 -2.962 -0.501 RESID 621 (P): ----- -0.002 0.130 -0.623 0.699 ----- RESID 622 (K): 0.854 -0.124 ----- -0.163 -2.146 0.008 RESID 623 (W): 2.639 0.368 ----- -1.411 0.993 0.393 RESID 624 (M): -0.920 0.090 ----- 0.496 -1.587 0.682 RESID 625 (E): -4.990 -0.091 ----- -0.101 -0.500 -0.969 RESID 626 (R): ----- -0.157 1.189 0.421 1.177 ----- RESID 627 (G): -1.830 ----- 0.465 0.624 ----- 0.220 RESID 628 (I): -3.629 -0.048 -0.960 -0.811 0.589 -0.457 RESID 629 (S): -3.194 0.376 -0.320 -3.024 0.839 -0.450 RESID 630 (E): 4.966 0.333 0.286 -0.602 0.596 0.259 RESID 631 (V): 0.974 0.275 -0.575 -1.369 0.219 -0.231 RESID 632 (T): -2.331 ----- 0.352 -1.830 1.027 -0.011 RESID 633 (D): 0.525 -0.030 -1.330 -0.178 0.819 0.144 RESID 634 (R): -2.670 0.045 0.041 0.887 3.005 0.227 RESID 635 (K): -0.390 0.150 1.141 -0.843 -0.079 0.472 RESID 636 (L): -1.225 -0.150 2.413 2.027 -2.381 0.151 RESID 637 (T): -0.765 0.109 -0.219 -0.625 1.057 0.663 RESID 638 (V): -1.976 0.052 1.248 0.561 0.055 -0.112 RESID 639 (E): 0.789 0.146 0.426 -0.752 0.320 0.096 RESID 640 (E): 2.797 -0.081 -0.176 0.004 1.543 0.234 RESID 641 (E): 1.888 0.036 1.044 -0.168 -0.336 0.657 RESID 642 (E): 3.066 -0.072 -0.517 0.425 -0.249 0.560 RESID 643 (A): -1.774 0.021 0.613 -0.233 -0.149 -0.694 RESID 644 (K): 0.277 -0.001 -0.812 0.301 0.413 0.115 RESID 645 (R): -0.091 0.050 0.298 -0.407 0.290 0.443 RESID 646 (I): 0.208 0.093 0.821 -1.407 0.168 -0.536 RESID 647 (A): 1.440 -0.011 0.501 -0.249 -0.205 0.237 RESID 648 (E): -0.379 -0.101 -1.326 0.441 0.696 0.005 RESID 649 (M): -0.781 0.085 -0.630 -1.046 -0.404 -0.147 RESID 650 (G): 3.453 ----- -2.274 0.042 ----- 0.203 RESID 651 (K): -2.673 -0.751 ----- -0.650 -0.533 -1.078 RESID 652 (P): ----- 0.859 0.386 -0.310 0.216 ----- RESID 653 (V): -2.577 0.290 0.244 -0.228 2.902 0.363 RESID 654 (L): -0.922 0.446 0.464 -0.403 2.061 0.178 RESID 655 (G): -1.645 ----- -0.154 -0.408 ----- 0.745 RESID 656 (E): 1.420 -0.370 0.320 1.422 0.433 0.274 RESID 657 (H): -4.560 0.756 ----- -2.064 -0.860 0.090 RESID 658 (P): ----- 0.513 -0.588 1.196 1.710 ----- RESID 659 (K): 2.881 0.404 -1.030 0.322 -0.173 0.603 RESID 660 (L): 6.351 -0.409 0.150 -0.462 -1.643 0.288 RESID 661 (E): 2.292 -0.604 -2.122 -1.170 -0.130 0.616 RESID 662 (V): 3.659 -0.863 -0.232 0.683 -2.206 -0.463 RESID 663 (I): -0.725 -0.384 -0.016 0.211 -1.029 -0.269 RESID 664 (I): -1.231 -0.389 ----- 0.216 1.360 0.301 RESID 670 (F): ----- -0.123 1.358 0.380 -1.385 ----- RESID 671 (K): 0.263 -0.154 1.201 0.452 -0.696 0.337 RESID 672 (S): 2.338 -0.085 0.358 0.502 0.496 0.074 RESID 673 (T): 1.924 0.313 0.831 0.415 -0.350 0.300 RESID 674 (V): 0.970 -0.128 0.461 -0.275 -1.174 -0.726 DATA CS_STAT_INFO N RMS: 2.714 ppm Count: 129 Average Difference: 0.195 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 146 Average Difference: 0.011 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 116 Average Difference: -0.003 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 135 Average Difference: -0.014 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.617 ppm Count: 121 Average Difference: -0.224 +/- 1.608 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 129 Average Difference: -0.138 +/- 0.503 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 125.344 -0.238 RESID 529 (A): HA 4.490 4.490 4.714 -0.224 RESID 529 (A): CA 53.394 53.394 50.950 2.444 RESID 529 (A): CB 19.131 19.131 20.038 -0.907 RESID 529 (A): H 8.245 8.245 7.607 0.638 RESID 530 (G): N 107.513 107.513 107.858 -0.345 RESID 530 (G): C 171.617 171.617 173.820 -2.203 RESID 530 (G): CA 44.529 44.529 43.374 1.155 RESID 530 (G): H 7.365 7.365 7.778 -0.413 RESID 531 (I): N 121.275 121.275 119.921 1.354 RESID 531 (I): HA 4.672 4.672 4.396 0.276 RESID 531 (I): C 177.630 177.630 175.123 2.507 RESID 531 (I): CA 60.320 60.320 62.194 -1.874 RESID 531 (I): CB 37.838 37.838 38.749 -0.911 RESID 531 (I): H 8.100 8.100 8.090 0.010 RESID 532 (F): N 126.918 126.918 125.851 1.067 RESID 532 (F): HA 5.333 5.333 5.436 -0.103 RESID 532 (F): C 175.636 175.636 175.249 0.387 RESID 532 (F): CA 57.659 57.659 56.559 1.100 RESID 532 (F): CB 41.159 41.159 42.175 -1.016 RESID 532 (F): H 8.857 8.857 8.352 0.505 RESID 533 (T): N 117.502 117.502 116.198 1.304 RESID 533 (T): HA 4.521 4.521 4.808 -0.287 RESID 533 (T): C 171.776 171.776 172.937 -1.161 RESID 533 (T): CA 60.237 60.237 60.702 -0.465 RESID 533 (T): CB 70.660 70.660 71.286 -0.626 RESID 533 (T): H 8.896 8.896 8.776 0.120 RESID 534 (F): N 123.348 123.348 120.542 2.806 RESID 534 (F): HA 5.256 5.256 5.458 -0.202 RESID 534 (F): C 178.264 178.264 176.365 1.899 RESID 534 (F): CA 60.092 60.092 54.358 5.734 RESID 534 (F): CB 40.134 40.134 40.715 -0.581 RESID 534 (F): H 8.700 8.700 8.922 -0.222 RESID 535 (E): N 119.865 119.865 119.938 -0.073 RESID 535 (E): HA 4.183 4.183 4.183 0.000 RESID 535 (E): CA 59.084 59.084 59.170 -0.086 RESID 535 (E): CB 31.337 31.337 30.495 0.842 RESID 535 (E): H 10.409 10.409 8.716 1.693 RESID 536 (C): N 112.803 112.803 115.498 -2.695 RESID 536 (C): HA 4.034 4.034 4.663 -0.629 RESID 536 (C): CA 54.827 54.827 56.760 -1.933 RESID 536 (C): CB 42.197 42.197 30.530 11.667 RESID 536 (C): H 7.573 7.573 7.765 -0.192 RESID 537 (D): N 111.845 111.845 119.021 -7.176 RESID 537 (D): HA 4.854 4.854 5.024 -0.170 RESID 537 (D): CA 55.291 55.291 54.391 0.900 RESID 537 (D): CB 42.321 42.321 42.669 -0.348 RESID 537 (D): H 7.842 7.842 8.502 -0.660 RESID 538 (T): N 116.258 116.258 114.588 1.670 RESID 538 (T): HA 5.499 5.499 5.129 0.370 RESID 538 (T): CA 61.435 61.435 61.240 0.195 RESID 538 (T): CB 72.869 72.869 71.669 1.200 RESID 538 (T): H 7.267 7.267 7.645 -0.378 RESID 539 (I): N 124.508 124.508 123.538 0.970 RESID 539 (I): HA 4.598 4.598 4.604 -0.006 RESID 539 (I): CA 59.533 59.533 59.319 0.214 RESID 539 (I): CB 42.799 42.799 42.002 0.797 RESID 539 (I): H 8.999 8.999 8.944 0.055 RESID 540 (H): N 124.190 124.190 122.924 1.266 RESID 540 (H): HA 5.411 5.411 5.544 -0.133 RESID 540 (H): CA 54.368 54.368 54.510 -0.142 RESID 540 (H): CB 30.304 30.304 32.507 -2.203 RESID 540 (H): H 8.448 8.448 8.585 -0.137 RESID 541 (V): N 117.397 117.397 119.588 -2.191 RESID 541 (V): HA 4.675 4.675 4.725 -0.050 RESID 541 (V): C 173.626 173.626 173.715 -0.089 RESID 541 (V): CA 58.740 58.740 59.953 -1.212 RESID 541 (V): CB 36.067 36.067 35.427 0.640 RESID 541 (V): H 9.251 9.251 9.052 0.199 RESID 542 (S): N 116.666 116.666 115.086 1.580 RESID 542 (S): HA 4.462 4.462 4.869 -0.407 RESID 542 (S): C 176.302 176.302 175.202 1.100 RESID 542 (S): CA 57.219 57.219 56.039 1.180 RESID 542 (S): CB 63.946 63.946 65.423 -1.477 RESID 542 (S): H 8.264 8.264 8.402 -0.138 RESID 543 (E): N 125.811 125.811 126.009 -0.198 RESID 543 (E): HA 3.840 3.840 4.083 -0.243 RESID 543 (E): C 175.878 175.878 178.594 -2.716 RESID 543 (E): CA 58.136 58.136 59.188 -1.052 RESID 543 (E): CB 30.006 30.006 29.009 0.997 RESID 543 (E): H 8.699 8.699 9.088 -0.389 RESID 544 (S): N 108.983 108.983 115.496 -6.513 RESID 544 (S): HA 4.362 4.362 4.273 0.089 RESID 544 (S): C 175.049 175.049 175.660 -0.611 RESID 544 (S): CA 57.579 57.579 60.720 -3.141 RESID 544 (S): CB 63.680 63.680 62.842 0.838 RESID 544 (S): H 7.884 7.884 7.765 0.119 RESID 545 (I): N 121.625 121.625 120.558 1.067 RESID 545 (I): HA 3.970 3.970 3.873 0.097 RESID 545 (I): C 174.330 174.330 177.176 -2.846 RESID 545 (I): CA 63.143 63.143 62.629 0.514 RESID 545 (I): CB 39.126 39.126 38.213 0.913 RESID 545 (I): H 7.560 7.560 7.555 0.005 RESID 546 (G): N 112.886 112.886 108.464 4.422 RESID 546 (G): C 172.439 172.439 173.175 -0.736 RESID 546 (G): CA 46.135 46.135 46.375 -0.240 RESID 546 (G): H 8.632 8.632 8.426 0.206 RESID 547 (V): N 125.744 125.744 121.893 3.851 RESID 547 (V): HA 4.495 4.495 4.954 -0.459 RESID 547 (V): C 175.111 175.111 175.477 -0.366 RESID 547 (V): CA 61.410 61.410 61.173 0.237 RESID 547 (V): CB 33.597 33.597 34.162 -0.565 RESID 547 (V): H 7.926 7.926 7.941 -0.015 RESID 548 (M): N 127.617 127.617 126.649 0.968 RESID 548 (M): HA 4.572 4.572 4.820 -0.248 RESID 548 (M): C 173.606 173.606 174.761 -1.155 RESID 548 (M): CA 54.344 54.344 54.622 -0.278 RESID 548 (M): CB 35.116 35.116 34.930 0.186 RESID 548 (M): H 9.067 9.067 8.853 0.214 RESID 549 (E): N 123.813 123.813 121.596 2.217 RESID 549 (E): HA 5.275 5.275 5.474 -0.199 RESID 549 (E): C 175.567 175.567 175.584 -0.017 RESID 549 (E): CA 55.009 55.009 54.501 0.508 RESID 549 (E): CB 32.791 32.791 33.795 -1.004 RESID 549 (E): H 8.456 8.456 8.171 0.285 RESID 550 (V): N 120.851 120.851 120.290 0.561 RESID 550 (V): HA 4.574 4.574 4.419 0.155 RESID 550 (V): C 174.302 174.302 174.156 0.146 RESID 550 (V): CA 59.507 59.507 59.838 -0.331 RESID 550 (V): CB 35.123 35.123 34.897 0.226 RESID 550 (V): H 8.906 8.906 8.467 0.439 RESID 551 (K): N 121.748 121.748 126.354 -4.606 RESID 551 (K): HA 4.705 4.705 4.690 0.015 RESID 551 (K): C 175.710 175.710 175.630 0.080 RESID 551 (K): CA 56.476 56.476 55.516 0.960 RESID 551 (K): CB 34.874 34.874 33.347 1.527 RESID 551 (K): H 8.570 8.570 8.445 0.125 RESID 552 (V): N 121.485 121.485 126.953 -5.468 RESID 552 (V): HA 4.013 4.013 4.933 -0.920 RESID 552 (V): C 174.213 174.213 174.764 -0.551 RESID 552 (V): CA 62.624 62.624 61.109 1.515 RESID 552 (V): CB 33.168 33.168 32.636 0.532 RESID 552 (V): H 8.920 8.920 9.025 -0.105 RESID 553 (L): N 125.296 125.296 127.781 -2.485 RESID 553 (L): HA 4.882 4.882 5.643 -0.761 RESID 553 (L): C 174.656 174.656 176.237 -1.581 RESID 553 (L): CA 53.946 53.946 52.491 1.455 RESID 553 (L): CB 43.713 43.713 43.789 -0.076 RESID 553 (L): H 8.844 8.844 9.469 -0.625 RESID 554 (R): N 122.811 122.811 119.950 2.861 RESID 554 (R): HA 3.797 3.797 4.932 -1.135 RESID 554 (R): C 175.732 175.732 175.806 -0.074 RESID 554 (R): CA 53.663 53.663 54.208 -0.545 RESID 554 (R): CB 33.848 33.848 33.484 0.364 RESID 554 (R): H 8.135 8.135 8.021 0.114 RESID 555 (T): N 118.980 118.980 117.393 1.587 RESID 555 (T): HA 4.679 4.679 4.260 0.419 RESID 555 (T): C 174.418 174.418 175.829 -1.411 RESID 555 (T): CA 60.086 60.086 62.281 -2.195 RESID 555 (T): CB 71.330 71.330 70.317 1.013 RESID 555 (T): H 8.911 8.911 8.289 0.622 RESID 556 (S): N 112.158 112.158 116.335 -4.177 RESID 556 (S): HA 3.751 3.751 4.277 -0.526 RESID 556 (S): C 174.080 174.080 174.756 -0.676 RESID 556 (S): CA 62.080 62.080 59.183 2.897 RESID 556 (S): H 8.661 8.661 8.457 0.204 RESID 557 (G): N 108.479 108.479 107.134 1.345 RESID 557 (G): C 171.501 171.501 174.266 -2.765 RESID 557 (G): CA 45.598 45.598 44.120 1.478 RESID 557 (G): H 7.715 7.715 7.955 -0.240 RESID 558 (A): N 121.977 121.977 124.239 -2.262 RESID 558 (A): HA 4.567 4.567 4.280 0.287 RESID 558 (A): C 176.241 176.241 176.742 -0.501 RESID 558 (A): CA 49.870 49.870 51.110 -1.240 RESID 558 (A): CB 19.889 19.889 18.155 1.734 RESID 558 (A): H 8.037 8.037 7.621 0.416 RESID 559 (R): N 119.461 119.461 120.964 -1.503 RESID 559 (R): HA 4.445 4.445 4.632 -0.187 RESID 559 (R): C 176.962 176.962 176.700 0.262 RESID 559 (R): CA 56.574 56.574 54.174 2.400 RESID 559 (R): CB 30.524 30.524 29.792 0.732 RESID 559 (R): H 8.056 8.056 8.119 -0.063 RESID 560 (G): N 114.916 114.916 113.754 1.162 RESID 560 (G): C 173.239 173.239 173.394 -0.155 RESID 560 (G): CA 44.755 44.755 44.635 0.120 RESID 560 (G): H 9.305 9.305 8.441 0.864 RESID 561 (T): N 116.156 116.156 117.317 -1.161 RESID 561 (T): HA 5.802 5.802 5.372 0.430 RESID 561 (T): C 174.797 174.797 174.324 0.473 RESID 561 (T): CA 61.473 61.473 62.913 -1.440 RESID 561 (T): CB 69.910 69.910 70.637 -0.727 RESID 561 (T): H 8.751 8.751 8.514 0.237 RESID 562 (V): N 128.765 128.765 126.911 1.854 RESID 562 (V): HA 4.983 4.983 5.022 -0.039 RESID 562 (V): C 174.086 174.086 174.040 0.046 RESID 562 (V): CA 60.297 60.297 61.323 -1.026 RESID 562 (V): CB 36.488 36.488 35.971 0.517 RESID 562 (V): H 9.577 9.577 9.447 0.130 RESID 563 (I): N 126.678 126.678 125.762 0.916 RESID 563 (I): HA 5.269 5.269 5.105 0.164 RESID 563 (I): C 175.626 175.626 174.080 1.546 RESID 563 (I): CA 58.481 58.481 59.368 -0.887 RESID 563 (I): CB 39.476 39.476 41.571 -2.095 RESID 563 (I): H 8.845 8.845 9.221 -0.376 RESID 564 (V): N 127.918 127.918 127.176 0.742 RESID 564 (V): HA 4.415 4.415 4.617 -0.202 RESID 564 (V): CA 59.018 59.018 58.246 0.772 RESID 564 (V): CB 34.655 34.655 33.804 0.851 RESID 564 (V): H 9.327 9.327 9.192 0.135 RESID 565 (P): HA 5.206 5.206 5.392 -0.186 RESID 565 (P): C 175.686 175.686 176.634 -0.948 RESID 565 (P): CA 62.115 62.115 62.114 0.001 RESID 565 (P): CB 33.384 33.384 32.509 0.875 RESID 566 (F): N 115.589 115.589 115.530 0.059 RESID 566 (F): HA 5.837 5.837 5.719 0.118 RESID 566 (F): C 173.985 173.985 173.518 0.467 RESID 566 (F): CA 56.602 56.602 55.760 0.842 RESID 566 (F): CB 44.080 44.080 43.297 0.783 RESID 566 (F): H 8.494 8.494 8.642 -0.148 RESID 567 (R): N 115.601 115.601 115.880 -0.279 RESID 567 (R): HA 5.486 5.486 5.297 0.189 RESID 567 (R): C 175.280 175.280 175.348 -0.068 RESID 567 (R): CA 55.483 55.483 54.934 0.550 RESID 567 (R): CB 33.484 33.484 33.141 0.343 RESID 567 (R): H 8.608 8.608 8.842 -0.234 RESID 568 (T): N 111.816 111.816 117.387 -5.571 RESID 568 (T): HA 5.511 5.511 4.921 0.590 RESID 568 (T): C 175.407 175.407 174.726 0.681 RESID 568 (T): CA 60.831 60.831 62.869 -2.038 RESID 568 (T): CB 71.329 71.329 69.488 1.841 RESID 568 (T): H 8.488 8.488 8.175 0.313 RESID 569 (V): N 122.594 122.594 128.039 -5.445 RESID 569 (V): HA 4.484 4.484 4.364 0.120 RESID 569 (V): C 176.060 176.060 174.237 1.823 RESID 569 (V): CA 61.574 61.574 60.984 0.590 RESID 569 (V): CB 36.252 36.252 34.714 1.538 RESID 569 (V): H 9.386 9.386 9.273 0.113 RESID 570 (E): N 125.308 125.308 126.861 -1.553 RESID 570 (E): HA 4.530 4.530 4.347 0.183 RESID 570 (E): C 176.554 176.554 175.573 0.981 RESID 570 (E): CA 58.796 58.796 55.611 3.185 RESID 570 (E): CB 30.491 30.491 29.421 1.070 RESID 570 (E): H 9.057 9.057 8.676 0.381 RESID 571 (G): N 112.019 112.019 110.823 1.196 RESID 571 (G): C 175.080 175.080 174.114 0.966 RESID 571 (G): CA 46.187 46.187 45.362 0.825 RESID 571 (G): H 7.712 7.712 8.356 -0.644 RESID 572 (T): N 119.895 119.895 117.397 2.498 RESID 572 (T): HA 4.365 4.365 4.543 -0.178 RESID 572 (T): C 176.824 176.824 172.816 4.008 RESID 572 (T): CA 63.722 63.722 61.193 2.529 RESID 572 (T): CB 69.515 69.515 68.725 0.790 RESID 572 (T): H 8.959 8.959 8.193 0.766 RESID 573 (A): N 125.682 125.682 129.420 -3.738 RESID 573 (A): HA 4.755 4.755 4.652 0.103 RESID 573 (A): C 176.378 176.378 175.262 1.116 RESID 573 (A): CA 51.093 51.093 52.082 -0.989 RESID 573 (A): CB 19.157 19.157 21.052 -1.895 RESID 573 (A): H 9.537 9.537 8.387 1.150 RESID 574 (K): N 121.739 121.739 121.302 0.437 RESID 574 (K): HA 4.536 4.536 4.413 0.123 RESID 574 (K): C 176.900 176.900 177.359 -0.459 RESID 574 (K): CA 53.714 53.714 55.239 -1.524 RESID 574 (K): CB 34.079 34.079 34.279 -0.200 RESID 574 (K): H 9.681 9.681 9.259 0.422 RESID 575 (G): N 112.121 112.121 107.943 4.178 RESID 575 (G): C 177.301 177.301 174.665 2.636 RESID 575 (G): CA 42.909 42.909 44.243 -1.334 RESID 575 (G): H 9.328 9.328 7.916 1.412 RESID 576 (G): N 111.344 111.344 108.696 2.648 RESID 576 (G): C 175.524 175.524 174.360 1.164 RESID 576 (G): CA 46.970 46.970 45.908 1.062 RESID 576 (G): H 9.250 9.250 8.739 0.511 RESID 577 (G): N 104.364 104.364 110.297 -5.933 RESID 577 (G): C 173.186 173.186 174.177 -0.991 RESID 577 (G): CA 44.785 44.785 45.399 -0.614 RESID 577 (G): H 7.980 7.980 8.053 -0.073 RESID 578 (E): N 121.636 121.636 120.555 1.081 RESID 578 (E): HA 4.221 4.221 4.071 0.150 RESID 578 (E): C 175.506 175.506 176.339 -0.833 RESID 578 (E): CA 58.572 58.572 58.705 -0.133 RESID 578 (E): CB 28.251 28.251 30.118 -1.867 RESID 578 (E): H 7.230 7.230 7.531 -0.301 RESID 579 (D): N 111.867 111.867 113.950 -2.083 RESID 579 (D): HA 5.384 5.384 4.580 0.804 RESID 579 (D): C 176.690 176.690 175.394 1.296 RESID 579 (D): CA 55.157 55.157 54.209 0.948 RESID 579 (D): CB 42.846 42.846 42.275 0.571 RESID 579 (D): H 8.645 8.645 7.926 0.719 RESID 580 (F): N 116.532 116.532 114.282 2.250 RESID 580 (F): HA 4.996 4.996 4.666 0.330 RESID 580 (F): C 173.037 173.037 173.413 -0.376 RESID 580 (F): CA 56.284 56.284 56.087 0.197 RESID 580 (F): CB 40.029 40.029 40.580 -0.551 RESID 580 (F): H 7.630 7.630 6.902 0.728 RESID 581 (E): N 119.916 119.916 121.166 -1.250 RESID 581 (E): HA 4.256 4.256 4.733 -0.477 RESID 581 (E): C 175.507 175.507 176.860 -1.353 RESID 581 (E): CA 55.237 55.237 55.480 -0.243 RESID 581 (E): CB 30.264 30.264 31.443 -1.179 RESID 581 (E): H 8.297 8.297 8.828 -0.531 RESID 582 (D): N 124.005 124.005 126.343 -2.338 RESID 582 (D): HA 4.473 4.473 4.645 -0.172 RESID 582 (D): C 175.392 175.392 175.472 -0.080 RESID 582 (D): CA 55.604 55.604 55.473 0.131 RESID 582 (D): CB 41.622 41.622 40.540 1.082 RESID 582 (D): H 8.353 8.353 8.614 -0.261 RESID 583 (A): N 124.597 124.597 129.079 -4.482 RESID 583 (A): HA 4.913 4.913 4.507 0.406 RESID 583 (A): C 174.334 174.334 175.994 -1.660 RESID 583 (A): CA 51.847 51.847 51.658 0.189 RESID 583 (A): CB 22.199 22.199 20.091 2.108 RESID 583 (A): H 8.657 8.657 8.181 0.476 RESID 584 (Y): N 118.797 118.797 120.495 -1.698 RESID 584 (Y): HA 4.750 4.750 4.825 -0.075 RESID 584 (Y): C 174.440 174.440 173.981 0.459 RESID 584 (Y): CA 55.517 55.517 55.851 -0.334 RESID 584 (Y): CB 40.191 40.191 40.637 -0.446 RESID 584 (Y): H 7.913 7.913 7.740 0.173 RESID 585 (G): N 107.684 107.684 107.310 0.374 RESID 585 (G): C 171.312 171.312 171.085 0.227 RESID 585 (G): CA 45.414 45.414 44.966 0.448 RESID 585 (G): H 7.101 7.101 7.198 -0.097 RESID 586 (E): N 119.311 119.311 119.427 -0.116 RESID 586 (E): HA 4.858 4.858 4.928 -0.070 RESID 586 (E): C 175.356 175.356 175.657 -0.301 RESID 586 (E): CA 55.158 55.158 55.082 0.076 RESID 586 (E): CB 33.022 33.022 33.094 -0.072 RESID 586 (E): H 8.472 8.472 8.365 0.107 RESID 587 (L): N 124.179 124.179 123.773 0.406 RESID 587 (L): HA 4.603 4.603 4.822 -0.219 RESID 587 (L): C 175.087 175.087 175.703 -0.616 RESID 587 (L): CA 53.343 53.343 53.593 -0.249 RESID 587 (L): CB 44.581 44.581 44.894 -0.313 RESID 587 (L): H 8.963 8.963 8.735 0.228 RESID 588 (E): N 125.384 125.384 122.372 3.012 RESID 588 (E): HA 4.860 4.860 4.789 0.071 RESID 588 (E): C 174.493 174.493 175.367 -0.874 RESID 588 (E): CA 55.222 55.222 55.722 -0.500 RESID 588 (E): CB 31.439 31.439 30.793 0.646 RESID 588 (E): H 8.740 8.740 8.686 0.054 RESID 589 (F): N 127.941 127.941 122.672 5.269 RESID 589 (F): HA 4.750 4.750 5.125 -0.375 RESID 589 (F): C 175.073 175.073 175.034 0.039 RESID 589 (F): CA 56.483 56.483 57.027 -0.544 RESID 589 (F): CB 39.888 39.888 41.989 -2.101 RESID 589 (F): H 9.476 9.476 9.464 0.012 RESID 590 (K): N 121.653 121.653 123.966 -2.313 RESID 590 (K): C 176.871 176.871 177.575 -0.704 RESID 590 (K): CA 55.738 55.738 54.819 0.919 RESID 590 (K): CB 33.296 33.296 34.023 -0.727 RESID 590 (K): H 9.276 9.276 8.433 0.843 RESID 591 (N): N 120.637 120.637 119.898 0.739 RESID 591 (N): HA 4.721 4.721 4.656 0.065 RESID 591 (N): C 176.269 176.269 176.641 -0.372 RESID 591 (N): CA 56.270 56.270 55.830 0.440 RESID 591 (N): CB 40.229 40.229 38.641 1.588 RESID 591 (N): H 8.354 8.354 9.009 -0.655 RESID 592 (D): N 118.670 118.670 118.839 -0.169 RESID 592 (D): HA 4.482 4.482 4.602 -0.120 RESID 592 (D): C 175.204 175.204 178.088 -2.884 RESID 592 (D): CA 57.692 57.692 55.810 1.881 RESID 592 (D): CB 40.237 40.237 40.791 -0.554 RESID 592 (D): H 9.453 9.453 8.485 0.968 RESID 593 (E): N 120.467 120.467 117.766 2.701 RESID 593 (E): HA 4.679 4.679 4.154 0.525 RESID 593 (E): C 178.504 178.504 176.806 1.698 RESID 593 (E): CA 57.324 57.324 57.279 0.045 RESID 593 (E): CB 31.216 31.216 27.557 3.659 RESID 593 (E): H 8.265 8.265 8.691 -0.426 RESID 594 (T): N 111.250 111.250 110.320 0.930 RESID 594 (T): HA 4.895 4.895 4.366 0.529 RESID 594 (T): C 173.546 173.546 173.610 -0.064 RESID 594 (T): CA 62.349 62.349 63.279 -0.930 RESID 594 (T): CB 70.566 70.566 68.884 1.682 RESID 594 (T): H 8.849 8.849 7.928 0.921 RESID 595 (V): N 119.885 119.885 118.578 1.307 RESID 595 (V): HA 5.473 5.473 4.999 0.474 RESID 595 (V): C 174.332 174.332 174.335 -0.003 RESID 595 (V): CA 61.526 61.526 60.719 0.807 RESID 595 (V): CB 35.050 35.050 34.096 0.954 RESID 595 (V): H 7.606 7.606 7.386 0.220 RESID 596 (K): N 125.638 125.638 126.950 -1.312 RESID 596 (K): HA 4.633 4.633 4.734 -0.101 RESID 596 (K): C 174.742 174.742 174.101 0.641 RESID 596 (K): CA 53.347 53.347 53.975 -0.628 RESID 596 (K): CB 37.385 37.385 36.641 0.744 RESID 596 (K): H 8.481 8.481 9.040 -0.559 RESID 597 (T): N 110.601 110.601 112.101 -1.500 RESID 597 (T): HA 5.306 5.306 5.415 -0.109 RESID 597 (T): C 173.730 173.730 173.304 0.426 RESID 597 (T): CA 60.180 60.180 60.110 0.070 RESID 597 (T): CB 71.976 71.976 72.228 -0.253 RESID 597 (T): H 7.941 7.941 8.035 -0.094 RESID 598 (I): N 122.366 122.366 122.544 -0.178 RESID 598 (I): HA 3.787 3.787 3.978 -0.191 RESID 598 (I): C 174.183 174.183 174.137 0.046 RESID 598 (I): CA 60.706 60.706 59.853 0.853 RESID 598 (I): CB 41.595 41.595 41.057 0.538 RESID 598 (I): H 8.779 8.779 8.453 0.326 RESID 599 (R): N 125.661 125.661 126.194 -0.533 RESID 599 (R): HA 5.421 5.421 5.428 -0.007 RESID 599 (R): C 175.780 175.780 174.848 0.932 RESID 599 (R): CA 54.413 54.413 54.614 -0.201 RESID 599 (R): CB 32.629 32.629 33.014 -0.385 RESID 599 (R): H 8.086 8.086 8.272 -0.186 RESID 600 (V): N 121.446 121.446 119.444 2.002 RESID 600 (V): HA 4.686 4.686 4.516 0.170 RESID 600 (V): C 174.641 174.641 173.969 0.672 RESID 600 (V): CA 60.556 60.556 59.462 1.094 RESID 600 (V): CB 36.179 36.179 35.566 0.613 RESID 600 (V): H 8.438 8.438 8.600 -0.162 RESID 601 (K): N 129.467 129.467 126.500 2.967 RESID 601 (K): HA 4.594 4.594 4.997 -0.403 RESID 601 (K): C 174.488 174.488 175.770 -1.282 RESID 601 (K): CA 56.530 56.530 55.226 1.304 RESID 601 (K): CB 33.186 33.186 34.289 -1.103 RESID 601 (K): H 9.522 9.522 8.545 0.977 RESID 602 (I): N 128.157 128.157 123.741 4.416 RESID 602 (I): HA 4.307 4.307 4.404 -0.097 RESID 602 (I): C 176.545 176.545 175.320 1.225 RESID 602 (I): CA 58.680 58.680 58.647 0.033 RESID 602 (I): CB 37.293 37.293 38.368 -1.075 RESID 602 (I): H 8.358 8.358 8.803 -0.445 RESID 603 (V): N 130.657 130.657 121.815 8.842 RESID 603 (V): HA 3.880 3.880 4.328 -0.448 RESID 603 (V): CA 63.148 63.148 60.793 2.355 RESID 603 (V): CB 32.598 32.598 32.828 -0.230 RESID 603 (V): H 7.872 7.872 7.884 -0.012 RESID 604 (D): N 128.412 128.412 123.183 5.229 RESID 604 (D): HA 4.847 4.847 4.766 0.081 RESID 604 (D): CA 52.989 52.989 53.592 -0.603 RESID 604 (D): CB 40.805 40.805 41.779 -0.974 RESID 604 (D): H 8.756 8.756 8.314 0.442 RESID 611 (Q): N 118.441 118.441 121.972 -3.531 RESID 611 (Q): HA 4.395 4.395 4.282 0.113 RESID 611 (Q): CA 57.887 57.887 55.886 2.002 RESID 611 (Q): CB 29.486 29.486 28.573 0.913 RESID 611 (Q): H 8.153 8.153 8.538 -0.385 RESID 612 (E): N 123.091 123.091 125.759 -2.668 RESID 612 (E): HA 4.676 4.676 4.570 0.106 RESID 612 (E): C 174.635 174.635 174.860 -0.225 RESID 612 (E): CA 54.730 54.730 55.225 -0.495 RESID 612 (E): CB 35.671 35.671 32.040 3.631 RESID 612 (E): H 7.741 7.741 8.269 -0.528 RESID 613 (N): N 116.331 116.331 118.143 -1.812 RESID 613 (N): HA 6.169 6.169 5.605 0.564 RESID 613 (N): C 174.069 174.069 173.319 0.750 RESID 613 (N): CA 50.206 50.206 52.684 -2.478 RESID 613 (N): CB 42.024 42.024 42.697 -0.673 RESID 613 (N): H 8.548 8.548 8.944 -0.396 RESID 614 (F): N 116.925 116.925 115.779 1.146 RESID 614 (F): HA 4.479 4.479 4.886 -0.407 RESID 614 (F): C 170.555 170.555 172.350 -1.795 RESID 614 (F): CA 56.790 56.790 56.588 0.202 RESID 614 (F): CB 40.697 40.697 41.515 -0.818 RESID 614 (F): H 8.598 8.598 8.850 -0.252 RESID 615 (F): N 115.300 115.300 114.043 1.257 RESID 615 (F): HA 5.791 5.791 5.555 0.236 RESID 615 (F): C 175.558 175.558 174.377 1.181 RESID 615 (F): CA 55.320 55.320 55.138 0.182 RESID 615 (F): CB 43.092 43.092 42.571 0.521 RESID 615 (F): H 9.388 9.388 8.831 0.557 RESID 616 (I): N 119.503 119.503 119.310 0.193 RESID 616 (I): HA 4.714 4.714 5.233 -0.519 RESID 616 (I): C 173.969 173.969 174.936 -0.967 RESID 616 (I): CA 61.377 61.377 60.396 0.981 RESID 616 (I): CB 39.034 39.034 41.116 -2.082 RESID 616 (I): H 9.149 9.149 8.257 0.892 RESID 617 (A): N 129.111 129.111 129.297 -0.186 RESID 617 (A): HA 5.202 5.202 5.558 -0.356 RESID 617 (A): C 177.331 177.331 176.175 1.156 RESID 617 (A): CA 51.188 51.188 49.248 1.940 RESID 617 (A): CB 21.703 21.703 22.376 -0.673 RESID 617 (A): H 9.404 9.404 8.588 0.816 RESID 618 (L): N 121.556 121.556 121.051 0.505 RESID 618 (L): HA 5.166 5.166 4.810 0.356 RESID 618 (L): C 177.673 177.673 178.058 -0.385 RESID 618 (L): CA 54.179 54.179 54.657 -0.478 RESID 618 (L): CB 42.634 42.634 42.482 0.152 RESID 618 (L): H 8.062 8.062 7.980 0.082 RESID 619 (G): N 110.294 110.294 110.766 -0.472 RESID 619 (G): C 171.055 171.055 173.417 -2.362 RESID 619 (G): CA 43.099 43.099 45.676 -2.577 RESID 619 (G): H 8.552 8.552 8.770 -0.218 RESID 620 (E): N 116.697 116.697 117.860 -1.163 RESID 620 (E): HA 4.305 4.305 4.620 -0.315 RESID 620 (E): CA 54.652 54.652 53.185 1.467 RESID 620 (E): CB 29.986 29.986 31.325 -1.339 RESID 620 (E): H 7.838 7.838 7.981 -0.143 RESID 621 (P): HA 4.591 4.591 4.552 0.039 RESID 621 (P): C 175.934 175.934 176.026 -0.092 RESID 621 (P): CA 62.137 62.137 62.340 -0.203 RESID 621 (P): CB 33.017 33.017 32.094 0.923 RESID 622 (K): N 121.759 121.759 123.248 -1.489 RESID 622 (K): HA 4.661 4.661 4.715 -0.054 RESID 622 (K): CA 54.880 54.880 54.974 -0.094 RESID 622 (K): CB 34.923 34.923 36.210 -1.287 RESID 622 (K): H 9.062 9.062 8.990 0.072 RESID 623 (W): N 128.407 128.407 126.648 1.759 RESID 623 (W): HA 5.113 5.113 4.871 0.242 RESID 623 (W): CA 54.687 54.687 56.062 -1.375 RESID 623 (W): CB 30.678 30.678 29.705 0.973 RESID 623 (W): H 9.291 9.291 8.966 0.325 RESID 624 (M): N 125.886 125.886 126.438 -0.552 RESID 624 (M): HA 4.694 4.694 4.596 0.098 RESID 624 (M): CA 54.868 54.868 54.184 0.684 RESID 624 (M): CB 31.452 31.452 32.973 -1.521 RESID 624 (M): H 8.753 8.753 8.185 0.568 RESID 625 (E): N 119.478 119.478 124.597 -5.119 RESID 625 (E): HA 4.220 4.220 4.317 -0.097 RESID 625 (E): CA 56.041 56.041 56.231 -0.190 RESID 625 (E): CB 30.733 30.733 31.153 -0.420 RESID 625 (E): H 7.328 7.328 8.248 -0.920 RESID 626 (R): HA 3.962 3.962 4.117 -0.155 RESID 626 (R): C 176.645 176.645 176.318 0.327 RESID 626 (R): CA 56.462 56.462 56.131 0.331 RESID 626 (R): CB 30.638 30.638 29.516 1.122 RESID 627 (G): N 108.692 108.692 110.113 -1.421 RESID 627 (G): C 174.095 174.095 175.167 -1.072 RESID 627 (G): CA 45.483 45.483 45.199 0.284 RESID 627 (G): H 8.374 8.374 8.197 0.177 RESID 628 (I): N 118.767 118.767 119.517 -0.750 RESID 628 (I): HA 4.235 4.235 4.047 0.188 RESID 628 (I): C 176.136 176.136 175.539 0.597 RESID 628 (I): CA 60.878 60.878 62.524 -1.646 RESID 628 (I): CB 39.271 39.271 38.454 0.817 RESID 628 (I): H 7.798 7.798 8.373 -0.575 RESID 629 (S): N 119.432 119.432 124.558 -5.126 RESID 629 (S): HA 4.453 4.453 4.673 -0.220 RESID 629 (S): C 174.236 174.236 172.876 1.360 RESID 629 (S): CA 58.393 58.393 57.248 1.145 RESID 629 (S): CB 63.776 63.776 63.787 -0.011 RESID 629 (S): H 8.338 8.338 8.345 -0.007 RESID 630 (E): N 123.280 123.280 118.892 4.388 RESID 630 (E): HA 4.349 4.349 4.711 -0.362 RESID 630 (E): C 176.323 176.323 174.457 1.866 RESID 630 (E): CA 56.538 56.538 55.477 1.060 RESID 630 (E): CB 30.468 30.468 31.708 -1.240 RESID 630 (E): H 8.411 8.411 8.233 0.178 RESID 631 (V): N 121.838 121.838 120.907 0.931 RESID 631 (V): HA 4.203 4.203 4.400 -0.197 RESID 631 (V): C 176.411 176.411 175.484 0.927 RESID 631 (V): CA 62.509 62.509 61.778 0.731 RESID 631 (V): CB 32.679 32.679 34.247 -1.568 RESID 631 (V): H 8.203 8.203 8.387 -0.184 RESID 632 (T): N 116.733 116.733 124.738 -8.005 RESID 632 (T): C 174.523 174.523 173.634 0.889 RESID 632 (T): CA 61.638 61.638 63.170 -1.532 RESID 632 (T): CB 70.035 70.035 68.127 1.907 RESID 632 (T): H 8.286 8.286 8.557 -0.271 RESID 633 (D): N 121.548 121.548 124.340 -2.792 RESID 633 (D): HA 4.610 4.610 4.579 0.031 RESID 633 (D): C 175.472 175.472 175.180 0.292 RESID 633 (D): CA 54.370 54.370 54.329 0.041 RESID 633 (D): CB 40.856 40.856 41.744 -0.888 RESID 633 (D): H 8.355 8.355 8.094 0.261 RESID 634 (R): N 118.365 118.365 122.133 -3.768 RESID 634 (R): HA 4.420 4.420 4.321 0.099 RESID 634 (R): C 175.259 175.259 175.177 0.082 RESID 634 (R): CA 55.504 55.504 56.580 -1.076 RESID 634 (R): CB 31.159 31.159 30.808 0.351 RESID 634 (R): H 7.767 7.767 8.183 -0.416 RESID 635 (K): N 121.629 121.629 123.044 -1.415 RESID 635 (K): HA 4.328 4.328 4.504 -0.176 RESID 635 (K): C 176.757 176.757 175.168 1.589 RESID 635 (K): CA 56.207 56.207 55.149 1.058 RESID 635 (K): CB 32.705 32.705 33.893 -1.188 RESID 635 (K): H 8.315 8.315 8.355 -0.040 RESID 636 (L): N 124.700 124.700 122.246 2.454 RESID 636 (L): HA 4.526 4.526 4.746 -0.220 RESID 636 (L): C 178.439 178.439 176.184 2.255 RESID 636 (L): CA 55.062 55.062 53.455 1.607 RESID 636 (L): CB 42.534 42.534 44.267 -1.733 RESID 636 (L): H 8.367 8.367 8.344 0.023 RESID 637 (T): N 114.124 114.124 115.354 -1.230 RESID 637 (T): HA 4.453 4.453 4.370 0.083 RESID 637 (T): C 175.386 175.386 175.932 -0.546 RESID 637 (T): CA 61.340 61.340 62.500 -1.160 RESID 637 (T): CB 70.821 70.821 69.957 0.864 RESID 637 (T): H 8.790 8.790 8.137 0.653 RESID 638 (V): N 120.499 120.499 119.500 0.999 RESID 638 (V): HA 3.974 3.974 4.175 -0.201 RESID 638 (V): C 178.076 178.076 177.178 0.898 RESID 638 (V): CA 65.198 65.198 64.572 0.626 RESID 638 (V): CB 32.024 32.024 32.074 -0.050 RESID 638 (V): H 8.434 8.434 8.480 -0.046 RESID 639 (E): N 120.927 120.927 120.410 0.517 RESID 639 (E): HA 4.177 4.177 4.063 0.114 RESID 639 (E): C 179.289 179.289 178.659 0.630 RESID 639 (E): CA 59.355 59.355 60.021 -0.666 RESID 639 (E): CB 29.356 29.356 29.000 0.356 RESID 639 (E): H 8.605 8.605 8.467 0.138 RESID 640 (E): N 121.569 121.569 118.708 2.861 RESID 640 (E): HA 4.087 4.087 4.135 -0.048 RESID 640 (E): C 179.220 179.220 179.351 -0.131 RESID 640 (E): CA 58.880 58.880 59.017 -0.137 RESID 640 (E): CB 30.705 30.705 28.835 1.870 RESID 640 (E): H 8.030 8.030 8.054 -0.024 RESID 641 (E): N 121.178 121.178 119.505 1.673 RESID 641 (E): HA 4.038 4.038 3.960 0.078 RESID 641 (E): C 179.216 179.216 178.664 0.552 RESID 641 (E): CA 59.503 59.503 59.957 -0.454 RESID 641 (E): CB 29.494 29.494 29.540 -0.046 RESID 641 (E): H 8.704 8.704 8.160 0.544 RESID 642 (E): N 120.728 120.728 117.857 2.871 RESID 642 (E): HA 4.193 4.193 4.296 -0.103 RESID 642 (E): C 178.111 178.111 178.590 -0.479 RESID 642 (E): CA 58.929 58.929 58.455 0.474 RESID 642 (E): CB 29.366 29.366 29.505 -0.139 RESID 642 (E): H 8.115 8.115 7.806 0.309 RESID 643 (A): N 121.287 121.287 123.373 -2.086 RESID 643 (A): HA 4.078 4.078 4.061 0.017 RESID 643 (A): C 180.406 180.406 179.710 0.696 RESID 643 (A): CA 54.985 54.985 55.211 -0.226 RESID 643 (A): CB 18.126 18.126 18.327 -0.201 RESID 643 (A): H 7.934 7.934 8.485 -0.551 RESID 644 (K): N 119.267 119.267 118.656 0.611 RESID 644 (K): HA 4.077 4.077 4.125 -0.048 RESID 644 (K): C 177.962 177.962 178.406 -0.444 RESID 644 (K): CA 59.112 59.112 58.682 0.430 RESID 644 (K): CB 32.615 32.615 32.246 0.369 RESID 644 (K): H 7.976 7.976 8.110 -0.134 RESID 645 (R): N 119.852 119.852 120.300 -0.448 RESID 645 (R): HA 4.144 4.144 4.051 0.094 RESID 645 (R): C 179.120 179.120 178.684 0.436 RESID 645 (R): CA 59.061 59.061 59.672 -0.611 RESID 645 (R): CB 30.373 30.373 29.932 0.441 RESID 645 (R): H 7.858 7.858 7.441 0.417 RESID 646 (I): N 119.154 119.154 119.251 -0.097 RESID 646 (I): HA 3.852 3.852 3.748 0.104 RESID 646 (I): C 178.465 178.465 177.689 0.776 RESID 646 (I): CA 63.897 63.897 65.076 -1.179 RESID 646 (I): CB 38.099 38.099 37.843 0.256 RESID 646 (I): H 8.062 8.062 8.592 -0.530 RESID 647 (A): N 123.362 123.362 122.190 1.172 RESID 647 (A): HA 4.250 4.250 4.321 -0.071 RESID 647 (A): C 179.661 179.661 179.715 -0.054 RESID 647 (A): CA 54.612 54.612 55.306 -0.694 RESID 647 (A): CB 18.442 18.442 18.241 0.201 RESID 647 (A): H 7.982 7.982 7.901 0.081 RESID 648 (E): N 116.558 116.558 117.869 -1.311 RESID 648 (E): HA 4.255 4.255 4.200 0.055 RESID 648 (E): C 178.120 178.120 179.147 -1.027 RESID 648 (E): CA 58.045 58.045 59.147 -1.102 RESID 648 (E): CB 29.968 29.968 29.547 0.421 RESID 648 (E): H 8.003 8.003 8.188 -0.185 RESID 649 (M): N 118.063 118.063 116.811 1.252 RESID 649 (M): HA 4.341 4.341 4.350 -0.009 RESID 649 (M): C 177.201 177.201 177.897 -0.696 RESID 649 (M): CA 57.171 57.171 58.024 -0.853 RESID 649 (M): CB 32.859 32.859 33.544 -0.685 RESID 649 (M): H 7.891 7.891 7.906 -0.015 RESID 650 (G): N 108.539 108.539 105.930 2.609 RESID 650 (G): C 171.582 171.582 173.693 -2.111 RESID 650 (G): CA 45.352 45.352 45.429 -0.077 RESID 650 (G): H 8.101 8.101 8.347 -0.246 RESID 651 (K): N 118.050 118.050 120.681 -2.631 RESID 651 (K): HA 3.474 3.474 4.121 -0.647 RESID 651 (K): CA 54.441 54.441 55.554 -1.113 RESID 651 (K): CB 31.510 31.510 32.096 -0.586 RESID 651 (K): H 6.851 6.851 7.911 -1.060 RESID 652 (P): HA 5.201 5.201 4.430 0.771 RESID 652 (P): C 176.376 176.376 176.066 0.310 RESID 652 (P): CA 62.151 62.151 62.316 -0.165 RESID 652 (P): CB 32.731 32.731 32.570 0.161 RESID 653 (V): N 111.326 111.326 114.049 -2.723 RESID 653 (V): HA 4.733 4.733 4.495 0.238 RESID 653 (V): C 175.388 175.388 175.041 0.347 RESID 653 (V): CA 59.019 59.019 59.899 -0.880 RESID 653 (V): CB 37.544 37.544 34.563 2.981 RESID 653 (V): H 8.045 8.045 7.778 0.267 RESID 654 (L): N 120.185 120.185 120.401 -0.216 RESID 654 (L): HA 5.003 5.003 4.737 0.266 RESID 654 (L): C 178.278 178.278 177.647 0.631 RESID 654 (L): CA 54.433 54.433 54.915 -0.482 RESID 654 (L): CB 43.171 43.171 42.420 0.750 RESID 654 (L): H 8.688 8.688 8.292 0.396 RESID 655 (G): N 108.421 108.421 108.551 -0.130 RESID 655 (G): C 174.170 174.170 174.035 0.135 RESID 655 (G): CA 44.245 44.245 44.689 -0.444 RESID 655 (G): H 8.834 8.834 8.369 0.465 RESID 656 (E): N 120.940 120.940 119.667 1.273 RESID 656 (E): HA 3.728 3.728 4.031 -0.303 RESID 656 (E): C 176.258 176.258 175.706 0.552 RESID 656 (E): CA 59.290 59.290 57.806 1.484 RESID 656 (E): CB 30.295 30.295 29.661 0.634 RESID 656 (E): H 8.744 8.744 8.428 0.316 RESID 657 (H): N 112.244 112.244 115.787 -3.543 RESID 657 (H): HA 5.674 5.674 5.017 0.657 RESID 657 (H): CA 51.066 51.066 53.103 -2.037 RESID 657 (H): CB 29.065 29.065 30.114 -1.049 RESID 657 (H): H 8.096 8.096 7.772 0.324 RESID 658 (P): HA 4.684 4.684 4.091 0.593 RESID 658 (P): C 174.343 174.343 174.742 -0.399 RESID 658 (P): CA 64.076 64.076 62.865 1.211 RESID 658 (P): CB 33.586 33.586 30.311 3.275 RESID 659 (K): N 120.271 120.271 117.069 3.202 RESID 659 (K): HA 5.418 5.418 5.073 0.345 RESID 659 (K): C 173.164 173.164 174.312 -1.148 RESID 659 (K): CA 55.458 55.458 55.323 0.135 RESID 659 (K): CB 35.868 35.868 36.532 -0.664 RESID 659 (K): H 7.689 7.689 7.416 0.273 RESID 660 (L): N 131.198 131.198 124.231 6.967 RESID 660 (L): HA 4.434 4.434 4.843 -0.409 RESID 660 (L): C 174.531 174.531 174.197 0.334 RESID 660 (L): CA 53.283 53.283 53.879 -0.596 RESID 660 (L): CB 44.075 44.075 46.064 -1.989 RESID 660 (L): H 8.955 8.955 8.621 0.334 RESID 661 (E): N 129.180 129.180 127.439 1.741 RESID 661 (E): HA 4.135 4.135 4.872 -0.737 RESID 661 (E): C 173.054 173.054 175.093 -2.039 RESID 661 (E): CA 55.017 55.017 55.803 -0.786 RESID 661 (E): CB 30.913 30.913 31.128 -0.215 RESID 661 (E): H 8.716 8.716 8.567 0.149 RESID 662 (V): N 129.019 129.019 125.752 3.267 RESID 662 (V): HA 3.987 3.987 4.902 -0.915 RESID 662 (V): C 174.338 174.338 174.615 -0.277 RESID 662 (V): CA 60.341 60.341 59.181 1.159 RESID 662 (V): CB 31.242 31.242 33.355 -2.114 RESID 662 (V): H 8.595 8.595 8.991 -0.396 RESID 663 (I): N 126.055 126.055 125.060 0.995 RESID 663 (I): HA 4.329 4.329 4.632 -0.303 RESID 663 (I): C 175.230 175.230 174.925 0.305 RESID 663 (I): CA 59.644 59.644 59.368 0.276 RESID 663 (I): CB 38.628 38.628 40.819 -2.191 RESID 663 (I): H 8.497 8.497 8.029 0.468 RESID 664 (I): N 127.054 127.054 127.586 -0.532 RESID 664 (I): HA 4.337 4.337 4.944 -0.607 RESID 664 (I): CA 61.068 61.068 60.772 0.297 RESID 664 (I): CB 38.990 38.990 38.047 0.943 RESID 664 (I): H 9.081 9.081 8.813 0.268 RESID 670 (F): HA 4.542 4.542 4.577 -0.035 RESID 670 (F): C 175.319 175.319 174.483 0.836 RESID 670 (F): CA 57.841 57.841 57.921 -0.080 RESID 670 (F): CB 39.670 39.670 40.013 -0.343 RESID 671 (K): N 123.906 123.906 126.829 -2.923 RESID 671 (K): HA 4.322 4.322 4.485 -0.163 RESID 671 (K): C 175.912 175.912 174.982 0.930 RESID 671 (K): CA 55.951 55.951 55.936 0.015 RESID 671 (K): CB 33.449 33.449 34.093 -0.644 RESID 671 (K): H 8.068 8.068 8.175 -0.107 RESID 672 (S): N 117.458 117.458 117.963 -0.505 RESID 672 (S): HA 4.454 4.454 4.640 -0.186 RESID 672 (S): C 174.757 174.757 173.239 1.518 RESID 672 (S): CA 58.328 58.328 57.806 0.522 RESID 672 (S): CB 63.949 63.949 64.892 -0.943 RESID 672 (S): H 8.306 8.306 8.453 -0.147 RESID 673 (T): N 115.639 115.639 114.930 0.709 RESID 673 (T): HA 4.950 4.950 4.599 0.351 RESID 673 (T): C 174.420 174.420 173.776 0.644 RESID 673 (T): CA 61.652 61.652 61.255 0.397 RESID 673 (T): CB 69.937 69.937 69.603 0.334 RESID 673 (T): H 8.113 8.113 8.113 0.000 RESID 674 (V): N 120.957 120.957 120.595 0.362 RESID 674 (V): HA 4.225 4.225 4.377 -0.152 RESID 674 (V): C 174.979 174.979 175.068 -0.089 RESID 674 (V): CA 62.169 62.169 62.153 0.016 RESID 674 (V): CB 32.937 32.937 32.051 0.886 RESID 674 (V): H 8.087 8.087 8.505 -0.418 N HA C CA CB H RESID 530 (G): -0.345 ----- -2.203 1.155 ----- -0.413 RESID 531 (I): 1.354 0.276 2.507 -1.874 -0.911 0.010 RESID 532 (F): 1.067 -0.103 0.387 1.100 -1.016 0.505 RESID 533 (T): 1.304 -0.287 -1.161 -0.465 -0.626 0.120 RESID 534 (F): 2.806 -0.202 1.899 5.734 -0.581 -0.222 RESID 535 (E): -0.073 0.000 ----- -0.086 0.842 1.693 RESID 536 (C): -2.695 -0.629 ----- -1.933 11.667 -0.192 RESID 537 (D): -7.176 -0.170 ----- 0.900 -0.348 -0.660 RESID 538 (T): 1.670 0.370 ----- 0.195 1.200 -0.378 RESID 539 (I): 0.970 -0.006 ----- 0.214 0.797 0.055 RESID 540 (H): 1.266 -0.133 ----- -0.142 -2.203 -0.137 RESID 541 (V): -2.191 -0.050 -0.089 -1.212 0.640 0.199 RESID 542 (S): 1.580 -0.407 1.100 1.180 -1.477 -0.138 RESID 543 (E): -0.198 -0.243 -2.716 -1.052 0.997 -0.389 RESID 544 (S): -6.513 0.089 -0.611 -3.141 0.838 0.119 RESID 545 (I): 1.067 0.097 -2.846 0.514 0.913 0.005 RESID 546 (G): 4.422 ----- -0.736 -0.240 ----- 0.206 RESID 547 (V): 3.851 -0.459 -0.366 0.237 -0.565 -0.015 RESID 548 (M): 0.968 -0.248 -1.155 -0.278 0.186 0.214 RESID 549 (E): 2.217 -0.199 -0.017 0.508 -1.004 0.285 RESID 550 (V): 0.561 0.155 0.146 -0.331 0.226 0.439 RESID 551 (K): -4.606 0.015 0.080 0.960 1.527 0.125 RESID 552 (V): -5.468 -0.920 -0.551 1.515 0.532 -0.105 RESID 553 (L): -2.485 -0.761 -1.581 1.455 -0.076 -0.625 RESID 554 (R): 2.861 -1.135 -0.074 -0.545 0.364 0.114 RESID 555 (T): 1.587 0.419 -1.411 -2.195 1.013 0.622 RESID 556 (S): -4.177 -0.526 -0.676 2.897 ----- 0.204 RESID 557 (G): 1.345 ----- -2.765 1.478 ----- -0.240 RESID 558 (A): -2.262 0.287 -0.501 -1.240 1.734 0.416 RESID 559 (R): -1.503 -0.187 0.262 2.400 0.732 -0.063 RESID 560 (G): 1.162 ----- -0.155 0.120 ----- 0.864 RESID 561 (T): -1.161 0.430 0.473 -1.440 -0.727 0.237 RESID 562 (V): 1.854 -0.039 0.046 -1.026 0.517 0.130 RESID 563 (I): 0.916 0.164 1.546 -0.887 -2.095 -0.376 RESID 564 (V): 0.742 -0.202 ----- 0.772 0.851 0.135 RESID 565 (P): ----- -0.186 -0.948 0.001 0.875 ----- RESID 566 (F): 0.059 0.118 0.467 0.842 0.783 -0.148 RESID 567 (R): -0.279 0.189 -0.068 0.550 0.343 -0.234 RESID 568 (T): -5.571 0.590 0.681 -2.038 1.841 0.313 RESID 569 (V): -5.445 0.120 1.823 0.590 1.538 0.113 RESID 570 (E): -1.553 0.183 0.981 3.185 1.070 0.381 RESID 571 (G): 1.196 ----- 0.966 0.825 ----- -0.644 RESID 572 (T): 2.498 -0.178 4.008 2.529 0.790 0.766 RESID 573 (A): -3.738 0.103 1.116 -0.989 -1.895 1.150 RESID 574 (K): 0.437 0.123 -0.459 -1.524 -0.200 0.422 RESID 575 (G): 4.178 ----- 2.636 -1.334 ----- 1.412 RESID 576 (G): 2.648 ----- 1.164 1.062 ----- 0.511 RESID 577 (G): -5.933 ----- -0.991 -0.614 ----- -0.073 RESID 578 (E): 1.081 0.150 -0.833 -0.133 -1.867 -0.301 RESID 579 (D): -2.083 0.804 1.296 0.948 0.571 0.719 RESID 580 (F): 2.250 0.330 -0.376 0.197 -0.551 0.728 RESID 581 (E): -1.250 -0.477 -1.353 -0.243 -1.179 -0.531 RESID 582 (D): -2.338 -0.172 -0.080 0.131 1.082 -0.261 RESID 583 (A): -4.482 0.406 -1.660 0.189 2.108 0.476 RESID 584 (Y): -1.698 -0.075 0.459 -0.334 -0.446 0.173 RESID 585 (G): 0.374 ----- 0.227 0.448 ----- -0.097 RESID 586 (E): -0.116 -0.070 -0.301 0.076 -0.072 0.107 RESID 587 (L): 0.406 -0.219 -0.616 -0.249 -0.313 0.228 RESID 588 (E): 3.012 0.071 -0.874 -0.500 0.646 0.054 RESID 589 (F): 5.269 -0.375 0.039 -0.544 -2.101 0.012 RESID 590 (K): -2.313 ----- -0.704 0.919 -0.727 0.843 RESID 591 (N): 0.739 0.065 -0.372 0.440 1.588 -0.655 RESID 592 (D): -0.169 -0.120 -2.884 1.881 -0.554 0.968 RESID 593 (E): 2.701 0.525 1.698 0.045 3.659 -0.426 RESID 594 (T): 0.930 0.529 -0.064 -0.930 1.682 0.921 RESID 595 (V): 1.307 0.474 -0.003 0.807 0.954 0.220 RESID 596 (K): -1.312 -0.101 0.641 -0.628 0.744 -0.559 RESID 597 (T): -1.500 -0.109 0.426 0.070 -0.253 -0.094 RESID 598 (I): -0.178 -0.191 0.046 0.853 0.538 0.326 RESID 599 (R): -0.533 -0.007 0.932 -0.201 -0.385 -0.186 RESID 600 (V): 2.002 0.170 0.672 1.094 0.613 -0.162 RESID 601 (K): 2.967 -0.403 -1.282 1.304 -1.103 0.977 RESID 602 (I): 4.416 -0.097 1.225 0.033 -1.075 -0.445 RESID 603 (V): 8.842 -0.448 ----- 2.355 -0.230 -0.012 RESID 604 (D): 5.229 0.081 ----- -0.603 -0.974 0.442 RESID 611 (Q): -3.531 0.113 ----- 2.002 0.913 -0.385 RESID 612 (E): -2.668 0.106 -0.225 -0.495 3.631 -0.528 RESID 613 (N): -1.812 0.564 0.750 -2.478 -0.673 -0.396 RESID 614 (F): 1.146 -0.407 -1.795 0.202 -0.818 -0.252 RESID 615 (F): 1.257 0.236 1.181 0.182 0.521 0.557 RESID 616 (I): 0.193 -0.519 -0.967 0.981 -2.082 0.892 RESID 617 (A): -0.186 -0.356 1.156 1.940 -0.673 0.816 RESID 618 (L): 0.505 0.356 -0.385 -0.478 0.152 0.082 RESID 619 (G): -0.472 ----- -2.362 -2.577 ----- -0.218 RESID 620 (E): -1.163 -0.315 ----- 1.467 -1.339 -0.143 RESID 621 (P): ----- 0.039 -0.092 -0.203 0.923 ----- RESID 622 (K): -1.489 -0.054 ----- -0.094 -1.287 0.072 RESID 623 (W): 1.759 0.242 ----- -1.375 0.973 0.325 RESID 624 (M): -0.552 0.098 ----- 0.684 -1.521 0.568 RESID 625 (E): -5.119 -0.097 ----- -0.190 -0.420 -0.920 RESID 626 (R): ----- -0.155 0.327 0.331 1.122 ----- RESID 627 (G): -1.421 ----- -1.072 0.284 ----- 0.177 RESID 628 (I): -0.750 0.188 0.597 -1.646 0.817 -0.575 RESID 629 (S): -5.126 -0.220 1.360 1.145 -0.011 -0.007 RESID 630 (E): 4.388 -0.362 1.866 1.060 -1.240 0.178 RESID 631 (V): 0.931 -0.197 0.927 0.731 -1.568 -0.184 RESID 632 (T): -8.005 ----- 0.889 -1.532 1.907 -0.271 RESID 633 (D): -2.792 0.031 0.292 0.041 -0.888 0.261 RESID 634 (R): -3.768 0.099 0.082 -1.076 0.351 -0.416 RESID 635 (K): -1.415 -0.176 1.589 1.058 -1.188 -0.040 RESID 636 (L): 2.454 -0.220 2.255 1.607 -1.733 0.023 RESID 637 (T): -1.230 0.083 -0.546 -1.160 0.864 0.653 RESID 638 (V): 0.999 -0.201 0.898 0.626 -0.050 -0.046 RESID 639 (E): 0.517 0.114 0.630 -0.666 0.356 0.138 RESID 640 (E): 2.861 -0.048 -0.131 -0.137 1.870 -0.024 RESID 641 (E): 1.673 0.078 0.552 -0.454 -0.046 0.544 RESID 642 (E): 2.871 -0.103 -0.479 0.474 -0.139 0.309 RESID 643 (A): -2.086 0.017 0.696 -0.226 -0.201 -0.551 RESID 644 (K): 0.611 -0.048 -0.444 0.430 0.369 -0.134 RESID 645 (R): -0.448 0.094 0.436 -0.611 0.441 0.417 RESID 646 (I): -0.097 0.104 0.776 -1.179 0.256 -0.530 RESID 647 (A): 1.172 -0.071 -0.054 -0.694 0.201 0.081 RESID 648 (E): -1.311 0.055 -1.027 -1.102 0.421 -0.185 RESID 649 (M): 1.252 -0.009 -0.696 -0.853 -0.685 -0.015 RESID 650 (G): 2.609 ----- -2.111 -0.077 ----- -0.246 RESID 651 (K): -2.631 -0.647 ----- -1.113 -0.586 -1.060 RESID 652 (P): ----- 0.771 0.310 -0.165 0.161 ----- RESID 653 (V): -2.723 0.238 0.347 -0.880 2.981 0.267 RESID 654 (L): -0.216 0.266 0.631 -0.482 0.750 0.396 RESID 655 (G): -0.130 ----- 0.135 -0.444 ----- 0.465 RESID 656 (E): 1.273 -0.303 0.552 1.484 0.634 0.316 RESID 657 (H): -3.543 0.657 ----- -2.037 -1.049 0.324 RESID 658 (P): ----- 0.593 -0.399 1.211 3.275 ----- RESID 659 (K): 3.202 0.345 -1.148 0.135 -0.664 0.273 RESID 660 (L): 6.967 -0.409 0.334 -0.596 -1.989 0.334 RESID 661 (E): 1.741 -0.737 -2.039 -0.786 -0.215 0.149 RESID 662 (V): 3.267 -0.915 -0.277 1.159 -2.114 -0.396 RESID 663 (I): 0.995 -0.303 0.305 0.276 -2.191 0.468 RESID 664 (I): -0.532 -0.607 ----- 0.297 0.943 0.268 RESID 670 (F): ----- -0.035 0.836 -0.080 -0.343 ----- RESID 671 (K): -2.923 -0.163 0.930 0.015 -0.644 -0.107 RESID 672 (S): -0.505 -0.186 1.518 0.522 -0.943 -0.147 RESID 673 (T): 0.709 0.351 0.644 0.397 0.334 0.000 RESID 674 (V): 0.362 -0.152 -0.089 0.016 0.886 -0.418 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 129 Average Difference: 0.050 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 146 Average Difference: 0.047 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 116 Average Difference: -0.034 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 135 Average Difference: -0.097 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.597 ppm Count: 121 Average Difference: -0.159 +/- 1.596 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 129 Average Difference: -0.093 +/- 0.457 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 122.041 3.065 RESID 529 (A): HA 4.490 4.490 4.185 0.305 RESID 529 (A): CA 53.394 53.394 52.280 1.114 RESID 529 (A): CB 19.131 19.131 19.081 0.050 RESID 529 (A): H 8.245 8.245 7.350 0.895 RESID 530 (G): N 107.513 107.513 108.621 -1.108 RESID 530 (G): C 171.617 171.617 173.267 -1.650 RESID 530 (G): CA 44.529 44.529 44.198 0.331 RESID 530 (G): H 7.365 7.365 7.652 -0.287 RESID 531 (I): N 121.275 121.275 120.891 0.384 RESID 531 (I): HA 4.672 4.672 4.292 0.380 RESID 531 (I): C 177.630 177.630 175.305 2.325 RESID 531 (I): CA 60.320 60.320 61.562 -1.242 RESID 531 (I): CB 37.838 37.838 38.869 -1.031 RESID 531 (I): H 8.100 8.100 7.778 0.322 RESID 532 (F): N 126.918 126.918 125.426 1.492 RESID 532 (F): HA 5.333 5.333 5.522 -0.189 RESID 532 (F): C 175.636 175.636 175.281 0.355 RESID 532 (F): CA 57.659 57.659 56.470 1.189 RESID 532 (F): CB 41.159 41.159 42.410 -1.251 RESID 532 (F): H 8.857 8.857 8.094 0.763 RESID 533 (T): N 117.502 117.502 115.175 2.327 RESID 533 (T): HA 4.521 4.521 4.801 -0.280 RESID 533 (T): C 171.776 171.776 172.977 -1.201 RESID 533 (T): CA 60.237 60.237 60.797 -0.560 RESID 533 (T): CB 70.660 70.660 71.320 -0.660 RESID 533 (T): H 8.896 8.896 8.837 0.059 RESID 534 (F): N 123.348 123.348 120.738 2.610 RESID 534 (F): HA 5.256 5.256 5.362 -0.106 RESID 534 (F): C 178.264 178.264 176.628 1.636 RESID 534 (F): CA 60.092 60.092 54.562 5.530 RESID 534 (F): CB 40.134 40.134 40.549 -0.415 RESID 534 (F): H 8.700 8.700 8.902 -0.202 RESID 535 (E): N 119.865 119.865 119.733 0.132 RESID 535 (E): HA 4.183 4.183 4.167 0.016 RESID 535 (E): CA 59.084 59.084 59.709 -0.625 RESID 535 (E): CB 31.337 31.337 30.547 0.791 RESID 535 (E): H 10.409 10.409 8.645 1.764 RESID 536 (C): N 112.803 112.803 111.899 0.904 RESID 536 (C): HA 4.034 4.034 4.716 -0.682 RESID 536 (C): CA 54.827 54.827 57.023 -2.196 RESID 536 (C): CB 42.197 42.197 31.870 10.327 RESID 536 (C): H 7.573 7.573 7.889 -0.316 RESID 537 (D): N 111.845 111.845 116.867 -5.022 RESID 537 (D): HA 4.854 4.854 4.972 -0.118 RESID 537 (D): CA 55.291 55.291 54.840 0.451 RESID 537 (D): CB 42.321 42.321 42.077 0.244 RESID 537 (D): H 7.842 7.842 8.541 -0.699 RESID 538 (T): N 116.258 116.258 115.668 0.590 RESID 538 (T): HA 5.499 5.499 5.263 0.236 RESID 538 (T): CA 61.435 61.435 61.867 -0.432 RESID 538 (T): CB 72.869 72.869 71.823 1.046 RESID 538 (T): H 7.267 7.267 7.607 -0.340 RESID 539 (I): N 124.508 124.508 123.009 1.499 RESID 539 (I): HA 4.598 4.598 4.527 0.071 RESID 539 (I): CA 59.533 59.533 59.072 0.461 RESID 539 (I): CB 42.799 42.799 42.179 0.620 RESID 539 (I): H 8.999 8.999 9.228 -0.229 RESID 540 (H): N 124.190 124.190 122.196 1.994 RESID 540 (H): HA 5.411 5.411 5.424 -0.013 RESID 540 (H): CA 54.368 54.368 54.324 0.044 RESID 540 (H): CB 30.304 30.304 32.839 -2.535 RESID 540 (H): H 8.448 8.448 8.050 0.398 RESID 541 (V): N 117.397 117.397 120.303 -2.906 RESID 541 (V): HA 4.675 4.675 4.756 -0.081 RESID 541 (V): C 173.626 173.626 174.142 -0.516 RESID 541 (V): CA 58.740 58.740 59.340 -0.600 RESID 541 (V): CB 36.067 36.067 35.189 0.878 RESID 541 (V): H 9.251 9.251 9.086 0.165 RESID 542 (S): N 116.666 116.666 114.821 1.845 RESID 542 (S): HA 4.462 4.462 5.160 -0.698 RESID 542 (S): C 176.302 176.302 176.048 0.254 RESID 542 (S): CA 57.219 57.219 56.700 0.519 RESID 542 (S): CB 63.946 63.946 66.496 -2.550 RESID 542 (S): H 8.264 8.264 8.377 -0.113 RESID 543 (E): N 125.811 125.811 124.917 0.894 RESID 543 (E): HA 3.840 3.840 4.101 -0.261 RESID 543 (E): C 175.878 175.878 178.484 -2.606 RESID 543 (E): CA 58.136 58.136 59.402 -1.266 RESID 543 (E): CB 30.006 30.006 28.922 1.084 RESID 543 (E): H 8.699 8.699 9.134 -0.435 RESID 544 (S): N 108.983 108.983 113.655 -4.672 RESID 544 (S): HA 4.362 4.362 4.272 0.090 RESID 544 (S): C 175.049 175.049 175.382 -0.333 RESID 544 (S): CA 57.579 57.579 60.558 -2.979 RESID 544 (S): CB 63.680 63.680 62.589 1.091 RESID 544 (S): H 7.884 7.884 8.323 -0.439 RESID 545 (I): N 121.625 121.625 120.219 1.406 RESID 545 (I): HA 3.970 3.970 3.870 0.100 RESID 545 (I): C 174.330 174.330 177.048 -2.718 RESID 545 (I): CA 63.143 63.143 62.817 0.326 RESID 545 (I): CB 39.126 39.126 38.128 0.998 RESID 545 (I): H 7.560 7.560 7.459 0.101 RESID 546 (G): N 112.886 112.886 108.884 4.002 RESID 546 (G): C 172.439 172.439 172.650 -0.211 RESID 546 (G): CA 46.135 46.135 46.091 0.044 RESID 546 (G): H 8.632 8.632 8.422 0.210 RESID 547 (V): N 125.744 125.744 121.374 4.370 RESID 547 (V): HA 4.495 4.495 4.897 -0.402 RESID 547 (V): C 175.111 175.111 173.730 1.381 RESID 547 (V): CA 61.410 61.410 60.249 1.161 RESID 547 (V): CB 33.597 33.597 34.308 -0.711 RESID 547 (V): H 7.926 7.926 7.781 0.145 RESID 548 (M): N 127.617 127.617 127.922 -0.305 RESID 548 (M): HA 4.572 4.572 4.881 -0.309 RESID 548 (M): C 173.606 173.606 174.515 -0.909 RESID 548 (M): CA 54.344 54.344 55.020 -0.676 RESID 548 (M): CB 35.116 35.116 34.306 0.810 RESID 548 (M): H 9.067 9.067 9.047 0.020 RESID 549 (E): N 123.813 123.813 121.063 2.750 RESID 549 (E): HA 5.275 5.275 5.527 -0.252 RESID 549 (E): C 175.567 175.567 176.121 -0.554 RESID 549 (E): CA 55.009 55.009 54.691 0.318 RESID 549 (E): CB 32.791 32.791 33.355 -0.564 RESID 549 (E): H 8.456 8.456 8.408 0.048 RESID 550 (V): N 120.851 120.851 118.481 2.370 RESID 550 (V): HA 4.574 4.574 4.452 0.122 RESID 550 (V): C 174.302 174.302 174.066 0.236 RESID 550 (V): CA 59.507 59.507 59.442 0.065 RESID 550 (V): CB 35.123 35.123 34.585 0.538 RESID 550 (V): H 8.906 8.906 8.316 0.590 RESID 551 (K): N 121.748 121.748 125.125 -3.377 RESID 551 (K): HA 4.705 4.705 4.810 -0.105 RESID 551 (K): C 175.710 175.710 175.725 -0.015 RESID 551 (K): CA 56.476 56.476 55.068 1.408 RESID 551 (K): CB 34.874 34.874 34.111 0.763 RESID 551 (K): H 8.570 8.570 8.158 0.412 RESID 552 (V): N 121.485 121.485 124.402 -2.917 RESID 552 (V): HA 4.013 4.013 4.750 -0.737 RESID 552 (V): C 174.213 174.213 175.100 -0.887 RESID 552 (V): CA 62.624 62.624 61.803 0.821 RESID 552 (V): CB 33.168 33.168 32.732 0.436 RESID 552 (V): H 8.920 8.920 8.953 -0.033 RESID 553 (L): N 125.296 125.296 127.520 -2.224 RESID 553 (L): HA 4.882 4.882 5.093 -0.211 RESID 553 (L): C 174.656 174.656 176.249 -1.593 RESID 553 (L): CA 53.946 53.946 52.824 1.122 RESID 553 (L): CB 43.713 43.713 43.834 -0.121 RESID 553 (L): H 8.844 8.844 9.196 -0.352 RESID 554 (R): N 122.811 122.811 119.886 2.925 RESID 554 (R): HA 3.797 3.797 5.174 -1.377 RESID 554 (R): C 175.732 175.732 175.394 0.338 RESID 554 (R): CA 53.663 53.663 53.915 -0.252 RESID 554 (R): CB 33.848 33.848 33.058 0.790 RESID 554 (R): H 8.135 8.135 8.445 -0.310 RESID 555 (T): N 118.980 118.980 115.613 3.367 RESID 555 (T): HA 4.679 4.679 4.416 0.263 RESID 555 (T): C 174.418 174.418 176.243 -1.825 RESID 555 (T): CA 60.086 60.086 61.581 -1.496 RESID 555 (T): CB 71.330 71.330 70.273 1.057 RESID 555 (T): H 8.911 8.911 8.081 0.830 RESID 556 (S): N 112.158 112.158 117.562 -5.404 RESID 556 (S): HA 3.751 3.751 4.371 -0.620 RESID 556 (S): C 174.080 174.080 174.717 -0.637 RESID 556 (S): CA 62.080 62.080 58.787 3.293 RESID 556 (S): H 8.661 8.661 8.621 0.040 RESID 557 (G): N 108.479 108.479 108.386 0.093 RESID 557 (G): C 171.501 171.501 173.382 -1.881 RESID 557 (G): CA 45.598 45.598 44.079 1.519 RESID 557 (G): H 7.715 7.715 8.002 -0.287 RESID 558 (A): N 121.977 121.977 123.527 -1.550 RESID 558 (A): HA 4.567 4.567 4.317 0.250 RESID 558 (A): C 176.241 176.241 176.844 -0.603 RESID 558 (A): CA 49.870 49.870 52.254 -2.384 RESID 558 (A): CB 19.889 19.889 18.433 1.456 RESID 558 (A): H 8.037 8.037 7.624 0.413 RESID 559 (R): N 119.461 119.461 125.171 -5.710 RESID 559 (R): HA 4.445 4.445 4.702 -0.257 RESID 559 (R): C 176.962 176.962 176.228 0.734 RESID 559 (R): CA 56.574 56.574 53.849 2.725 RESID 559 (R): CB 30.524 30.524 30.950 -0.426 RESID 559 (R): H 8.056 8.056 8.008 0.048 RESID 560 (G): N 114.916 114.916 113.894 1.022 RESID 560 (G): C 173.239 173.239 173.238 0.001 RESID 560 (G): CA 44.755 44.755 44.865 -0.110 RESID 560 (G): H 9.305 9.305 8.823 0.482 RESID 561 (T): N 116.156 116.156 117.831 -1.675 RESID 561 (T): HA 5.802 5.802 5.430 0.372 RESID 561 (T): C 174.797 174.797 174.032 0.765 RESID 561 (T): CA 61.473 61.473 62.504 -1.031 RESID 561 (T): CB 69.910 69.910 71.084 -1.174 RESID 561 (T): H 8.751 8.751 8.371 0.380 RESID 562 (V): N 128.765 128.765 126.940 1.825 RESID 562 (V): HA 4.983 4.983 4.981 0.002 RESID 562 (V): C 174.086 174.086 173.857 0.229 RESID 562 (V): CA 60.297 60.297 61.434 -1.137 RESID 562 (V): CB 36.488 36.488 35.908 0.580 RESID 562 (V): H 9.577 9.577 9.572 0.005 RESID 563 (I): N 126.678 126.678 125.208 1.470 RESID 563 (I): HA 5.269 5.269 5.183 0.086 RESID 563 (I): C 175.626 175.626 174.034 1.592 RESID 563 (I): CA 58.481 58.481 59.018 -0.537 RESID 563 (I): CB 39.476 39.476 42.006 -2.530 RESID 563 (I): H 8.845 8.845 9.276 -0.431 RESID 564 (V): N 127.918 127.918 126.516 1.402 RESID 564 (V): HA 4.415 4.415 4.649 -0.234 RESID 564 (V): CA 59.018 59.018 58.321 0.697 RESID 564 (V): CB 34.655 34.655 33.916 0.739 RESID 564 (V): H 9.327 9.327 8.977 0.350 RESID 565 (P): HA 5.206 5.206 5.413 -0.207 RESID 565 (P): C 175.686 175.686 176.650 -0.964 RESID 565 (P): CA 62.115 62.115 62.116 -0.001 RESID 565 (P): CB 33.384 33.384 32.493 0.891 RESID 566 (F): N 115.589 115.589 115.843 -0.254 RESID 566 (F): HA 5.837 5.837 5.738 0.099 RESID 566 (F): C 173.985 173.985 173.530 0.455 RESID 566 (F): CA 56.602 56.602 55.738 0.864 RESID 566 (F): CB 44.080 44.080 43.279 0.801 RESID 566 (F): H 8.494 8.494 8.558 -0.064 RESID 567 (R): N 115.601 115.601 115.535 0.066 RESID 567 (R): HA 5.486 5.486 5.308 0.178 RESID 567 (R): C 175.280 175.280 175.188 0.092 RESID 567 (R): CA 55.483 55.483 55.013 0.470 RESID 567 (R): CB 33.484 33.484 32.983 0.501 RESID 567 (R): H 8.608 8.608 8.912 -0.304 RESID 568 (T): N 111.816 111.816 117.149 -5.333 RESID 568 (T): HA 5.511 5.511 4.926 0.585 RESID 568 (T): C 175.407 175.407 174.675 0.732 RESID 568 (T): CA 60.831 60.831 62.871 -2.040 RESID 568 (T): CB 71.329 71.329 69.592 1.737 RESID 568 (T): H 8.488 8.488 8.623 -0.135 RESID 569 (V): N 122.594 122.594 126.776 -4.182 RESID 569 (V): HA 4.484 4.484 4.439 0.045 RESID 569 (V): C 176.060 176.060 174.227 1.833 RESID 569 (V): CA 61.574 61.574 61.019 0.555 RESID 569 (V): CB 36.252 36.252 34.711 1.541 RESID 569 (V): H 9.386 9.386 9.303 0.083 RESID 570 (E): N 125.308 125.308 126.957 -1.649 RESID 570 (E): HA 4.530 4.530 4.351 0.179 RESID 570 (E): C 176.554 176.554 175.553 1.001 RESID 570 (E): CA 58.796 58.796 55.516 3.280 RESID 570 (E): CB 30.491 30.491 29.561 0.930 RESID 570 (E): H 9.057 9.057 8.741 0.316 RESID 571 (G): N 112.019 112.019 110.274 1.745 RESID 571 (G): C 175.080 175.080 174.133 0.947 RESID 571 (G): CA 46.187 46.187 45.478 0.709 RESID 571 (G): H 7.712 7.712 8.298 -0.586 RESID 572 (T): N 119.895 119.895 116.804 3.091 RESID 572 (T): HA 4.365 4.365 4.539 -0.174 RESID 572 (T): C 176.824 176.824 172.960 3.864 RESID 572 (T): CA 63.722 63.722 61.290 2.432 RESID 572 (T): CB 69.515 69.515 68.741 0.774 RESID 572 (T): H 8.959 8.959 7.948 1.011 RESID 573 (A): N 125.682 125.682 128.857 -3.175 RESID 573 (A): HA 4.755 4.755 4.361 0.394 RESID 573 (A): C 176.378 176.378 175.351 1.027 RESID 573 (A): CA 51.093 51.093 52.545 -1.452 RESID 573 (A): CB 19.157 19.157 20.170 -1.013 RESID 573 (A): H 9.537 9.537 8.087 1.450 RESID 574 (K): N 121.739 121.739 121.295 0.444 RESID 574 (K): HA 4.536 4.536 4.409 0.127 RESID 574 (K): C 176.900 176.900 177.367 -0.467 RESID 574 (K): CA 53.714 53.714 55.260 -1.546 RESID 574 (K): CB 34.079 34.079 34.415 -0.336 RESID 574 (K): H 9.681 9.681 9.228 0.453 RESID 575 (G): N 112.121 112.121 108.754 3.367 RESID 575 (G): C 177.301 177.301 174.118 3.183 RESID 575 (G): CA 42.909 42.909 44.520 -1.611 RESID 575 (G): H 9.328 9.328 8.069 1.259 RESID 576 (G): N 111.344 111.344 107.589 3.755 RESID 576 (G): C 175.524 175.524 174.616 0.908 RESID 576 (G): CA 46.970 46.970 45.596 1.374 RESID 576 (G): H 9.250 9.250 8.216 1.034 RESID 577 (G): N 104.364 104.364 110.833 -6.469 RESID 577 (G): C 173.186 173.186 174.247 -1.061 RESID 577 (G): CA 44.785 44.785 45.045 -0.260 RESID 577 (G): H 7.980 7.980 8.078 -0.098 RESID 578 (E): N 121.636 121.636 119.556 2.080 RESID 578 (E): HA 4.221 4.221 4.165 0.056 RESID 578 (E): C 175.506 175.506 176.344 -0.838 RESID 578 (E): CA 58.572 58.572 58.624 -0.052 RESID 578 (E): CB 28.251 28.251 29.950 -1.699 RESID 578 (E): H 7.230 7.230 7.934 -0.704 RESID 579 (D): N 111.867 111.867 113.594 -1.727 RESID 579 (D): HA 5.384 5.384 4.764 0.620 RESID 579 (D): C 176.690 176.690 175.138 1.552 RESID 579 (D): CA 55.157 55.157 54.249 0.908 RESID 579 (D): CB 42.846 42.846 42.144 0.702 RESID 579 (D): H 8.645 8.645 7.973 0.672 RESID 580 (F): N 116.532 116.532 114.311 2.221 RESID 580 (F): HA 4.996 4.996 5.136 -0.140 RESID 580 (F): C 173.037 173.037 172.887 0.150 RESID 580 (F): CA 56.284 56.284 55.677 0.607 RESID 580 (F): CB 40.029 40.029 40.866 -0.837 RESID 580 (F): H 7.630 7.630 7.015 0.615 RESID 581 (E): N 119.916 119.916 120.260 -0.344 RESID 581 (E): HA 4.256 4.256 4.745 -0.489 RESID 581 (E): C 175.507 175.507 176.237 -0.730 RESID 581 (E): CA 55.237 55.237 55.373 -0.136 RESID 581 (E): CB 30.264 30.264 31.543 -1.279 RESID 581 (E): H 8.297 8.297 8.592 -0.295 RESID 582 (D): N 124.005 124.005 125.659 -1.654 RESID 582 (D): HA 4.473 4.473 4.669 -0.196 RESID 582 (D): C 175.392 175.392 175.042 0.350 RESID 582 (D): CA 55.604 55.604 54.858 0.746 RESID 582 (D): CB 41.622 41.622 41.329 0.293 RESID 582 (D): H 8.353 8.353 8.727 -0.374 RESID 583 (A): N 124.597 124.597 130.852 -6.255 RESID 583 (A): HA 4.913 4.913 4.441 0.472 RESID 583 (A): C 174.334 174.334 175.919 -1.585 RESID 583 (A): CA 51.847 51.847 51.129 0.718 RESID 583 (A): CB 22.199 22.199 20.028 2.171 RESID 583 (A): H 8.657 8.657 8.380 0.277 RESID 584 (Y): N 118.797 118.797 120.728 -1.931 RESID 584 (Y): HA 4.750 4.750 4.888 -0.138 RESID 584 (Y): C 174.440 174.440 174.278 0.162 RESID 584 (Y): CA 55.517 55.517 55.325 0.192 RESID 584 (Y): CB 40.191 40.191 40.627 -0.436 RESID 584 (Y): H 7.913 7.913 7.527 0.386 RESID 585 (G): N 107.684 107.684 108.025 -0.341 RESID 585 (G): C 171.312 171.312 171.237 0.075 RESID 585 (G): CA 45.414 45.414 44.702 0.712 RESID 585 (G): H 7.101 7.101 6.988 0.113 RESID 586 (E): N 119.311 119.311 119.359 -0.048 RESID 586 (E): HA 4.858 4.858 4.851 0.007 RESID 586 (E): C 175.356 175.356 175.745 -0.389 RESID 586 (E): CA 55.158 55.158 55.057 0.101 RESID 586 (E): CB 33.022 33.022 32.970 0.052 RESID 586 (E): H 8.472 8.472 8.376 0.096 RESID 587 (L): N 124.179 124.179 123.988 0.191 RESID 587 (L): HA 4.603 4.603 4.720 -0.117 RESID 587 (L): C 175.087 175.087 176.247 -1.160 RESID 587 (L): CA 53.343 53.343 53.633 -0.291 RESID 587 (L): CB 44.581 44.581 44.110 0.471 RESID 587 (L): H 8.963 8.963 8.768 0.195 RESID 588 (E): N 125.384 125.384 123.722 1.662 RESID 588 (E): HA 4.860 4.860 4.414 0.446 RESID 588 (E): C 174.493 174.493 175.314 -0.821 RESID 588 (E): CA 55.222 55.222 57.303 -2.081 RESID 588 (E): CB 31.439 31.439 30.439 1.000 RESID 588 (E): H 8.740 8.740 8.846 -0.106 RESID 589 (F): N 127.941 127.941 123.209 4.732 RESID 589 (F): HA 4.750 4.750 4.866 -0.116 RESID 589 (F): C 175.073 175.073 174.550 0.523 RESID 589 (F): CA 56.483 56.483 57.010 -0.527 RESID 589 (F): CB 39.888 39.888 41.923 -2.035 RESID 589 (F): H 9.476 9.476 9.421 0.055 RESID 590 (K): N 121.653 121.653 126.398 -4.745 RESID 590 (K): C 176.871 176.871 176.698 0.173 RESID 590 (K): CA 55.738 55.738 55.265 0.473 RESID 590 (K): CB 33.296 33.296 33.841 -0.545 RESID 590 (K): H 9.276 9.276 8.581 0.695 RESID 591 (N): N 120.637 120.637 126.412 -5.775 RESID 591 (N): HA 4.721 4.721 4.327 0.394 RESID 591 (N): C 176.269 176.269 175.488 0.781 RESID 591 (N): CA 56.270 56.270 56.582 -0.312 RESID 591 (N): CB 40.229 40.229 37.656 2.573 RESID 591 (N): H 8.354 8.354 9.121 -0.767 RESID 592 (D): N 118.670 118.670 121.656 -2.986 RESID 592 (D): HA 4.482 4.482 4.714 -0.232 RESID 592 (D): C 175.204 175.204 178.431 -3.227 RESID 592 (D): CA 57.692 57.692 55.628 2.064 RESID 592 (D): CB 40.237 40.237 41.368 -1.131 RESID 592 (D): H 9.453 9.453 8.328 1.125 RESID 593 (E): N 120.467 120.467 119.105 1.362 RESID 593 (E): HA 4.679 4.679 4.183 0.496 RESID 593 (E): C 178.504 178.504 177.048 1.456 RESID 593 (E): CA 57.324 57.324 57.130 0.195 RESID 593 (E): CB 31.216 31.216 28.497 2.719 RESID 593 (E): H 8.265 8.265 8.090 0.175 RESID 594 (T): N 111.250 111.250 112.501 -1.251 RESID 594 (T): HA 4.895 4.895 4.621 0.274 RESID 594 (T): C 173.546 173.546 173.620 -0.074 RESID 594 (T): CA 62.349 62.349 63.924 -1.575 RESID 594 (T): CB 70.566 70.566 68.708 1.858 RESID 594 (T): H 8.849 8.849 8.046 0.803 RESID 595 (V): N 119.885 119.885 119.724 0.161 RESID 595 (V): HA 5.473 5.473 4.905 0.568 RESID 595 (V): C 174.332 174.332 174.910 -0.578 RESID 595 (V): CA 61.526 61.526 61.223 0.303 RESID 595 (V): CB 35.050 35.050 32.794 2.256 RESID 595 (V): H 7.606 7.606 7.483 0.123 RESID 596 (K): N 125.638 125.638 127.867 -2.229 RESID 596 (K): HA 4.633 4.633 4.688 -0.055 RESID 596 (K): C 174.742 174.742 174.396 0.346 RESID 596 (K): CA 53.347 53.347 53.617 -0.270 RESID 596 (K): CB 37.385 37.385 36.223 1.162 RESID 596 (K): H 8.481 8.481 8.483 -0.002 RESID 597 (T): N 110.601 110.601 112.294 -1.693 RESID 597 (T): HA 5.306 5.306 5.263 0.043 RESID 597 (T): C 173.730 173.730 173.212 0.518 RESID 597 (T): CA 60.180 60.180 60.518 -0.338 RESID 597 (T): CB 71.976 71.976 72.002 -0.026 RESID 597 (T): H 7.941 7.941 8.073 -0.132 RESID 598 (I): N 122.366 122.366 122.204 0.162 RESID 598 (I): HA 3.787 3.787 3.893 -0.106 RESID 598 (I): C 174.183 174.183 173.987 0.196 RESID 598 (I): CA 60.706 60.706 60.053 0.653 RESID 598 (I): CB 41.595 41.595 40.929 0.666 RESID 598 (I): H 8.779 8.779 8.581 0.198 RESID 599 (R): N 125.661 125.661 126.460 -0.799 RESID 599 (R): HA 5.421 5.421 5.387 0.034 RESID 599 (R): C 175.780 175.780 175.407 0.373 RESID 599 (R): CA 54.413 54.413 54.559 -0.146 RESID 599 (R): CB 32.629 32.629 32.712 -0.083 RESID 599 (R): H 8.086 8.086 8.378 -0.292 RESID 600 (V): N 121.446 121.446 123.907 -2.461 RESID 600 (V): HA 4.686 4.686 4.342 0.344 RESID 600 (V): C 174.641 174.641 174.638 0.003 RESID 600 (V): CA 60.556 60.556 61.043 -0.487 RESID 600 (V): CB 36.179 36.179 35.203 0.976 RESID 600 (V): H 8.438 8.438 8.832 -0.394 RESID 601 (K): N 129.467 129.467 128.836 0.631 RESID 601 (K): HA 4.594 4.594 4.492 0.102 RESID 601 (K): C 174.488 174.488 175.832 -1.344 RESID 601 (K): CA 56.530 56.530 56.421 0.109 RESID 601 (K): CB 33.186 33.186 32.950 0.236 RESID 601 (K): H 9.522 9.522 8.660 0.862 RESID 602 (I): N 128.157 128.157 127.236 0.921 RESID 602 (I): HA 4.307 4.307 4.247 0.060 RESID 602 (I): C 176.545 176.545 175.609 0.936 RESID 602 (I): CA 58.680 58.680 58.519 0.161 RESID 602 (I): CB 37.293 37.293 37.178 0.115 RESID 602 (I): H 8.358 8.358 8.443 -0.085 RESID 603 (V): N 130.657 130.657 126.717 3.940 RESID 603 (V): HA 3.880 3.880 4.165 -0.285 RESID 603 (V): CA 63.148 63.148 60.699 2.450 RESID 603 (V): CB 32.598 32.598 33.934 -1.336 RESID 603 (V): H 7.872 7.872 8.552 -0.680 RESID 604 (D): N 128.412 128.412 125.846 2.566 RESID 604 (D): HA 4.847 4.847 4.727 0.120 RESID 604 (D): CA 52.989 52.989 53.625 -0.636 RESID 604 (D): CB 40.805 40.805 41.736 -0.931 RESID 604 (D): H 8.756 8.756 8.612 0.144 RESID 611 (Q): N 118.441 118.441 119.537 -1.096 RESID 611 (Q): HA 4.395 4.395 4.090 0.305 RESID 611 (Q): CA 57.887 57.887 56.447 1.440 RESID 611 (Q): CB 29.486 29.486 28.099 1.387 RESID 611 (Q): H 8.153 8.153 7.683 0.470 RESID 612 (E): N 123.091 123.091 124.515 -1.424 RESID 612 (E): HA 4.676 4.676 4.826 -0.150 RESID 612 (E): C 174.635 174.635 175.567 -0.932 RESID 612 (E): CA 54.730 54.730 55.514 -0.784 RESID 612 (E): CB 35.671 35.671 31.516 4.155 RESID 612 (E): H 7.741 7.741 8.188 -0.447 RESID 613 (N): N 116.331 116.331 120.679 -4.348 RESID 613 (N): HA 6.169 6.169 5.833 0.336 RESID 613 (N): C 174.069 174.069 173.439 0.630 RESID 613 (N): CA 50.206 50.206 52.663 -2.458 RESID 613 (N): CB 42.024 42.024 42.439 -0.415 RESID 613 (N): H 8.548 8.548 8.705 -0.157 RESID 614 (F): N 116.925 116.925 120.426 -3.501 RESID 614 (F): HA 4.479 4.479 4.695 -0.216 RESID 614 (F): C 170.555 170.555 172.042 -1.487 RESID 614 (F): CA 56.790 56.790 56.608 0.183 RESID 614 (F): CB 40.697 40.697 41.423 -0.726 RESID 614 (F): H 8.598 8.598 8.827 -0.229 RESID 615 (F): N 115.300 115.300 114.076 1.224 RESID 615 (F): HA 5.791 5.791 5.376 0.415 RESID 615 (F): C 175.558 175.558 174.188 1.370 RESID 615 (F): CA 55.320 55.320 55.227 0.093 RESID 615 (F): CB 43.092 43.092 42.571 0.521 RESID 615 (F): H 9.388 9.388 8.788 0.600 RESID 616 (I): N 119.503 119.503 119.677 -0.174 RESID 616 (I): HA 4.714 4.714 5.162 -0.448 RESID 616 (I): C 173.969 173.969 174.883 -0.914 RESID 616 (I): CA 61.377 61.377 60.421 0.956 RESID 616 (I): CB 39.034 39.034 41.346 -2.312 RESID 616 (I): H 9.149 9.149 8.182 0.967 RESID 617 (A): N 129.111 129.111 129.374 -0.263 RESID 617 (A): HA 5.202 5.202 5.434 -0.232 RESID 617 (A): C 177.331 177.331 176.180 1.151 RESID 617 (A): CA 51.188 51.188 49.367 1.821 RESID 617 (A): CB 21.703 21.703 22.086 -0.383 RESID 617 (A): H 9.404 9.404 8.479 0.925 RESID 618 (L): N 121.556 121.556 121.037 0.519 RESID 618 (L): HA 5.166 5.166 4.819 0.347 RESID 618 (L): C 177.673 177.673 178.010 -0.337 RESID 618 (L): CA 54.179 54.179 54.599 -0.420 RESID 618 (L): CB 42.634 42.634 42.595 0.039 RESID 618 (L): H 8.062 8.062 7.973 0.089 RESID 619 (G): N 110.294 110.294 110.295 -0.001 RESID 619 (G): C 171.055 171.055 173.364 -2.309 RESID 619 (G): CA 43.099 43.099 45.624 -2.526 RESID 619 (G): H 8.552 8.552 8.740 -0.188 RESID 620 (E): N 116.697 116.697 117.661 -0.964 RESID 620 (E): HA 4.305 4.305 4.663 -0.358 RESID 620 (E): CA 54.652 54.652 53.261 1.391 RESID 620 (E): CB 29.986 29.986 31.362 -1.376 RESID 620 (E): H 7.838 7.838 7.969 -0.131 RESID 621 (P): HA 4.591 4.591 4.640 -0.049 RESID 621 (P): C 175.934 175.934 176.015 -0.081 RESID 621 (P): CA 62.137 62.137 62.613 -0.476 RESID 621 (P): CB 33.017 33.017 32.658 0.358 RESID 622 (K): N 121.759 121.759 120.343 1.416 RESID 622 (K): HA 4.661 4.661 4.816 -0.155 RESID 622 (K): CA 54.880 54.880 55.131 -0.251 RESID 622 (K): CB 34.923 34.923 37.021 -2.098 RESID 622 (K): H 9.062 9.062 9.060 0.002 RESID 623 (W): N 128.407 128.407 125.915 2.492 RESID 623 (W): HA 5.113 5.113 4.763 0.350 RESID 623 (W): CA 54.687 54.687 56.133 -1.446 RESID 623 (W): CB 30.678 30.678 29.687 0.991 RESID 623 (W): H 9.291 9.291 8.917 0.374 RESID 624 (M): N 125.886 125.886 126.796 -0.910 RESID 624 (M): HA 4.694 4.694 4.601 0.093 RESID 624 (M): CA 54.868 54.868 54.355 0.513 RESID 624 (M): CB 31.452 31.452 33.002 -1.550 RESID 624 (M): H 8.753 8.753 8.097 0.656 RESID 625 (E): N 119.478 119.478 123.279 -3.801 RESID 625 (E): HA 4.220 4.220 4.300 -0.080 RESID 625 (E): CA 56.041 56.041 56.328 -0.287 RESID 625 (E): CB 30.733 30.733 30.485 0.248 RESID 625 (E): H 7.328 7.328 8.210 -0.882 RESID 626 (R): HA 3.962 3.962 4.155 -0.193 RESID 626 (R): C 176.645 176.645 175.675 0.970 RESID 626 (R): CA 56.462 56.462 56.137 0.325 RESID 626 (R): CB 30.638 30.638 29.375 1.263 RESID 627 (G): N 108.692 108.692 109.248 -0.556 RESID 627 (G): C 174.095 174.095 175.075 -0.980 RESID 627 (G): CA 45.483 45.483 44.703 0.780 RESID 627 (G): H 8.374 8.374 8.252 0.122 RESID 628 (I): N 118.767 118.767 120.912 -2.145 RESID 628 (I): HA 4.235 4.235 4.195 0.040 RESID 628 (I): C 176.136 176.136 175.279 0.857 RESID 628 (I): CA 60.878 60.878 61.873 -0.995 RESID 628 (I): CB 39.271 39.271 38.718 0.553 RESID 628 (I): H 7.798 7.798 8.447 -0.649 RESID 629 (S): N 119.432 119.432 116.264 3.168 RESID 629 (S): HA 4.453 4.453 4.331 0.122 RESID 629 (S): C 174.236 174.236 174.127 0.109 RESID 629 (S): CA 58.393 58.393 58.602 -0.209 RESID 629 (S): CB 63.776 63.776 63.584 0.192 RESID 629 (S): H 8.338 8.338 7.673 0.665 RESID 630 (E): N 123.280 123.280 123.735 -0.455 RESID 630 (E): HA 4.349 4.349 4.256 0.093 RESID 630 (E): C 176.323 176.323 176.464 -0.141 RESID 630 (E): CA 56.538 56.538 56.940 -0.402 RESID 630 (E): CB 30.468 30.468 30.120 0.348 RESID 630 (E): H 8.411 8.411 8.444 -0.033 RESID 631 (V): N 121.838 121.838 120.737 1.101 RESID 631 (V): HA 4.203 4.203 4.426 -0.223 RESID 631 (V): C 176.411 176.411 177.039 -0.628 RESID 631 (V): CA 62.509 62.509 60.877 1.631 RESID 631 (V): CB 32.679 32.679 33.886 -1.207 RESID 631 (V): H 8.203 8.203 8.165 0.038 RESID 632 (T): N 116.733 116.733 117.077 -0.344 RESID 632 (T): C 174.523 174.523 175.209 -0.686 RESID 632 (T): CA 61.638 61.638 64.372 -2.734 RESID 632 (T): CB 70.035 70.035 68.890 1.145 RESID 632 (T): H 8.286 8.286 8.830 -0.544 RESID 633 (D): N 121.548 121.548 119.448 2.100 RESID 633 (D): HA 4.610 4.610 4.511 0.099 RESID 633 (D): C 175.472 175.472 177.521 -2.049 RESID 633 (D): CA 54.370 54.370 54.764 -0.394 RESID 633 (D): CB 40.856 40.856 40.133 0.723 RESID 633 (D): H 8.355 8.355 8.450 -0.095 RESID 634 (R): N 118.365 118.365 120.773 -2.408 RESID 634 (R): HA 4.420 4.420 4.417 0.003 RESID 634 (R): C 175.259 175.259 175.129 0.130 RESID 634 (R): CA 55.504 55.504 54.334 1.170 RESID 634 (R): CB 31.159 31.159 28.143 3.016 RESID 634 (R): H 7.767 7.767 7.536 0.231 RESID 635 (K): N 121.629 121.629 121.531 0.098 RESID 635 (K): HA 4.328 4.328 4.249 0.079 RESID 635 (K): C 176.757 176.757 175.382 1.375 RESID 635 (K): CA 56.207 56.207 56.552 -0.345 RESID 635 (K): CB 32.705 32.705 31.969 0.736 RESID 635 (K): H 8.315 8.315 7.556 0.759 RESID 636 (L): N 124.700 124.700 124.291 0.409 RESID 636 (L): HA 4.526 4.526 4.521 0.005 RESID 636 (L): C 178.439 178.439 176.295 2.144 RESID 636 (L): CA 55.062 55.062 52.452 2.610 RESID 636 (L): CB 42.534 42.534 44.954 -2.420 RESID 636 (L): H 8.367 8.367 8.215 0.152 RESID 637 (T): N 114.124 114.124 114.492 -0.368 RESID 637 (T): HA 4.453 4.453 4.311 0.142 RESID 637 (T): C 175.386 175.386 175.948 -0.562 RESID 637 (T): CA 61.340 61.340 61.861 -0.521 RESID 637 (T): CB 70.821 70.821 69.958 0.863 RESID 637 (T): H 8.790 8.790 8.363 0.427 RESID 638 (V): N 120.499 120.499 122.274 -1.775 RESID 638 (V): HA 3.974 3.974 3.656 0.318 RESID 638 (V): C 178.076 178.076 177.626 0.450 RESID 638 (V): CA 65.198 65.198 66.557 -1.359 RESID 638 (V): CB 32.024 32.024 31.917 0.107 RESID 638 (V): H 8.434 8.434 8.550 -0.116 RESID 639 (E): N 120.927 120.927 119.264 1.663 RESID 639 (E): HA 4.177 4.177 4.040 0.137 RESID 639 (E): C 179.289 179.289 178.770 0.519 RESID 639 (E): CA 59.355 59.355 60.027 -0.672 RESID 639 (E): CB 29.356 29.356 29.007 0.349 RESID 639 (E): H 8.605 8.605 8.669 -0.064 RESID 640 (E): N 121.569 121.569 118.927 2.642 RESID 640 (E): HA 4.087 4.087 4.127 -0.040 RESID 640 (E): C 179.220 179.220 179.270 -0.050 RESID 640 (E): CA 58.880 58.880 58.995 -0.115 RESID 640 (E): CB 30.705 30.705 29.147 1.558 RESID 640 (E): H 8.030 8.030 8.651 -0.621 RESID 641 (E): N 121.178 121.178 120.366 0.812 RESID 641 (E): HA 4.038 4.038 4.009 0.029 RESID 641 (E): C 179.216 179.216 178.355 0.861 RESID 641 (E): CA 59.503 59.503 59.940 -0.437 RESID 641 (E): CB 29.494 29.494 29.905 -0.411 RESID 641 (E): H 8.704 8.704 8.271 0.433 RESID 642 (E): N 120.728 120.728 118.429 2.299 RESID 642 (E): HA 4.193 4.193 4.182 0.011 RESID 642 (E): C 178.111 178.111 178.845 -0.734 RESID 642 (E): CA 58.929 58.929 59.014 -0.085 RESID 642 (E): CB 29.366 29.366 29.317 0.049 RESID 642 (E): H 8.115 8.115 7.646 0.469 RESID 643 (A): N 121.287 121.287 122.991 -1.704 RESID 643 (A): HA 4.078 4.078 4.062 0.016 RESID 643 (A): C 180.406 180.406 179.839 0.567 RESID 643 (A): CA 54.985 54.985 55.165 -0.180 RESID 643 (A): CB 18.126 18.126 18.315 -0.189 RESID 643 (A): H 7.934 7.934 8.528 -0.594 RESID 644 (K): N 119.267 119.267 118.805 0.462 RESID 644 (K): HA 4.077 4.077 4.079 -0.002 RESID 644 (K): C 177.962 177.962 178.587 -0.625 RESID 644 (K): CA 59.112 59.112 58.928 0.184 RESID 644 (K): CB 32.615 32.615 32.448 0.167 RESID 644 (K): H 7.976 7.976 8.128 -0.152 RESID 645 (R): N 119.852 119.852 120.258 -0.406 RESID 645 (R): HA 4.144 4.144 4.107 0.037 RESID 645 (R): C 179.120 179.120 178.903 0.217 RESID 645 (R): CA 59.061 59.061 59.403 -0.342 RESID 645 (R): CB 30.373 30.373 30.133 0.240 RESID 645 (R): H 7.858 7.858 7.538 0.320 RESID 646 (I): N 119.154 119.154 118.701 0.453 RESID 646 (I): HA 3.852 3.852 3.703 0.149 RESID 646 (I): C 178.465 178.465 177.595 0.870 RESID 646 (I): CA 63.897 63.897 65.505 -1.609 RESID 646 (I): CB 38.099 38.099 37.875 0.224 RESID 646 (I): H 8.062 8.062 8.628 -0.566 RESID 647 (A): N 123.362 123.362 121.718 1.644 RESID 647 (A): HA 4.250 4.250 4.187 0.063 RESID 647 (A): C 179.661 179.661 179.525 0.136 RESID 647 (A): CA 54.612 54.612 55.175 -0.563 RESID 647 (A): CB 18.442 18.442 18.299 0.142 RESID 647 (A): H 7.982 7.982 7.691 0.291 RESID 648 (E): N 116.558 116.558 117.419 -0.861 RESID 648 (E): HA 4.255 4.255 4.271 -0.016 RESID 648 (E): C 178.120 178.120 179.225 -1.105 RESID 648 (E): CA 58.045 58.045 58.706 -0.661 RESID 648 (E): CB 29.968 29.968 29.412 0.556 RESID 648 (E): H 8.003 8.003 8.040 -0.037 RESID 649 (M): N 118.063 118.063 117.758 0.305 RESID 649 (M): HA 4.341 4.341 4.375 -0.034 RESID 649 (M): C 177.201 177.201 177.963 -0.762 RESID 649 (M): CA 57.171 57.171 57.901 -0.730 RESID 649 (M): CB 32.859 32.859 33.581 -0.722 RESID 649 (M): H 7.891 7.891 7.988 -0.097 RESID 650 (G): N 108.539 108.539 105.649 2.890 RESID 650 (G): C 171.582 171.582 173.892 -2.310 RESID 650 (G): CA 45.352 45.352 45.127 0.225 RESID 650 (G): H 8.101 8.101 8.049 0.052 RESID 651 (K): N 118.050 118.050 120.147 -2.097 RESID 651 (K): HA 3.474 3.474 4.263 -0.789 RESID 651 (K): CA 54.441 54.441 55.252 -0.811 RESID 651 (K): CB 31.510 31.510 32.078 -0.568 RESID 651 (K): H 6.851 6.851 8.084 -1.233 RESID 652 (P): HA 5.201 5.201 4.513 0.688 RESID 652 (P): C 176.376 176.376 175.854 0.522 RESID 652 (P): CA 62.151 62.151 62.546 -0.395 RESID 652 (P): CB 32.731 32.731 32.748 -0.017 RESID 653 (V): N 111.326 111.326 114.560 -3.234 RESID 653 (V): HA 4.733 4.733 4.467 0.266 RESID 653 (V): C 175.388 175.388 175.031 0.357 RESID 653 (V): CA 59.019 59.019 59.772 -0.753 RESID 653 (V): CB 37.544 37.544 34.291 3.253 RESID 653 (V): H 8.045 8.045 8.177 -0.132 RESID 654 (L): N 120.185 120.185 120.196 -0.011 RESID 654 (L): HA 5.003 5.003 4.570 0.433 RESID 654 (L): C 178.278 178.278 177.774 0.504 RESID 654 (L): CA 54.433 54.433 54.688 -0.255 RESID 654 (L): CB 43.171 43.171 41.946 1.225 RESID 654 (L): H 8.688 8.688 8.313 0.375 RESID 655 (G): N 108.421 108.421 109.474 -1.053 RESID 655 (G): C 174.170 174.170 174.312 -0.142 RESID 655 (G): CA 44.245 44.245 44.658 -0.413 RESID 655 (G): H 8.834 8.834 8.043 0.791 RESID 656 (E): N 120.940 120.940 119.475 1.465 RESID 656 (E): HA 3.728 3.728 4.056 -0.328 RESID 656 (E): C 176.258 176.258 175.966 0.292 RESID 656 (E): CA 59.290 59.290 57.931 1.359 RESID 656 (E): CB 30.295 30.295 29.784 0.511 RESID 656 (E): H 8.744 8.744 8.447 0.297 RESID 657 (H): N 112.244 112.244 116.112 -3.868 RESID 657 (H): HA 5.674 5.674 4.962 0.712 RESID 657 (H): CA 51.066 51.066 53.225 -2.159 RESID 657 (H): CB 29.065 29.065 30.442 -1.377 RESID 657 (H): H 8.096 8.096 7.914 0.182 RESID 658 (P): HA 4.684 4.684 4.128 0.556 RESID 658 (P): C 174.343 174.343 174.924 -0.581 RESID 658 (P): CA 64.076 64.076 62.874 1.202 RESID 658 (P): CB 33.586 33.586 31.787 1.799 RESID 659 (K): N 120.271 120.271 117.568 2.703 RESID 659 (K): HA 5.418 5.418 5.163 0.255 RESID 659 (K): C 173.164 173.164 174.136 -0.972 RESID 659 (K): CA 55.458 55.458 55.284 0.174 RESID 659 (K): CB 35.868 35.868 36.071 -0.202 RESID 659 (K): H 7.689 7.689 7.104 0.585 RESID 660 (L): N 131.198 131.198 125.151 6.047 RESID 660 (L): HA 4.434 4.434 4.865 -0.431 RESID 660 (L): C 174.531 174.531 174.229 0.302 RESID 660 (L): CA 53.283 53.283 53.713 -0.430 RESID 660 (L): CB 44.075 44.075 45.917 -1.842 RESID 660 (L): H 8.955 8.955 8.637 0.318 RESID 661 (E): N 129.180 129.180 127.381 1.799 RESID 661 (E): HA 4.135 4.135 4.865 -0.730 RESID 661 (E): C 173.054 173.054 175.190 -2.136 RESID 661 (E): CA 55.017 55.017 55.739 -0.722 RESID 661 (E): CB 30.913 30.913 31.148 -0.235 RESID 661 (E): H 8.716 8.716 8.702 0.014 RESID 662 (V): N 129.019 129.019 126.536 2.483 RESID 662 (V): HA 3.987 3.987 4.866 -0.879 RESID 662 (V): C 174.338 174.338 174.623 -0.285 RESID 662 (V): CA 60.341 60.341 60.591 -0.250 RESID 662 (V): CB 31.242 31.242 33.834 -2.592 RESID 662 (V): H 8.595 8.595 8.969 -0.374 RESID 663 (I): N 126.055 126.055 125.637 0.418 RESID 663 (I): HA 4.329 4.329 4.708 -0.379 RESID 663 (I): C 175.230 175.230 175.028 0.202 RESID 663 (I): CA 59.644 59.644 59.150 0.494 RESID 663 (I): CB 38.628 38.628 40.172 -1.544 RESID 663 (I): H 8.497 8.497 8.128 0.369 RESID 664 (I): N 127.054 127.054 127.950 -0.896 RESID 664 (I): HA 4.337 4.337 4.669 -0.332 RESID 664 (I): CA 61.068 61.068 61.650 -0.582 RESID 664 (I): CB 38.990 38.990 37.934 1.056 RESID 664 (I): H 9.081 9.081 8.915 0.166 RESID 670 (F): HA 4.542 4.542 4.654 -0.112 RESID 670 (F): C 175.319 175.319 175.485 -0.166 RESID 670 (F): CA 57.841 57.841 56.922 0.919 RESID 670 (F): CB 39.670 39.670 41.841 -2.171 RESID 671 (K): N 123.906 123.906 123.957 -0.051 RESID 671 (K): HA 4.322 4.322 4.488 -0.166 RESID 671 (K): C 175.912 175.912 176.798 -0.886 RESID 671 (K): CA 55.951 55.951 55.935 0.016 RESID 671 (K): CB 33.449 33.449 32.309 1.140 RESID 671 (K): H 8.068 8.068 8.514 -0.446 RESID 672 (S): N 117.458 117.458 120.996 -3.538 RESID 672 (S): HA 4.454 4.454 4.457 -0.003 RESID 672 (S): C 174.757 174.757 174.938 -0.181 RESID 672 (S): CA 58.328 58.328 58.208 0.120 RESID 672 (S): CB 63.949 63.949 63.845 0.104 RESID 672 (S): H 8.306 8.306 8.712 -0.406 RESID 673 (T): N 115.639 115.639 113.986 1.653 RESID 673 (T): HA 4.950 4.950 4.639 0.311 RESID 673 (T): C 174.420 174.420 173.029 1.391 RESID 673 (T): CA 61.652 61.652 61.221 0.431 RESID 673 (T): CB 69.937 69.937 69.949 -0.012 RESID 673 (T): H 8.113 8.113 8.037 0.076 RESID 674 (V): N 120.957 120.957 119.852 1.105 RESID 674 (V): HA 4.225 4.225 4.750 -0.525 RESID 674 (V): C 174.979 174.979 175.203 -0.224 RESID 674 (V): CA 62.169 62.169 61.389 0.780 RESID 674 (V): CB 32.937 32.937 33.540 -0.603 RESID 674 (V): H 8.087 8.087 8.593 -0.506 N HA C CA CB H RESID 530 (G): -1.108 ----- -1.650 0.331 ----- -0.287 RESID 531 (I): 0.384 0.380 2.325 -1.242 -1.031 0.322 RESID 532 (F): 1.492 -0.189 0.355 1.189 -1.251 0.763 RESID 533 (T): 2.327 -0.280 -1.201 -0.560 -0.660 0.059 RESID 534 (F): 2.610 -0.106 1.636 5.530 -0.415 -0.202 RESID 535 (E): 0.132 0.016 ----- -0.625 0.791 1.764 RESID 536 (C): 0.904 -0.682 ----- -2.196 10.327 -0.316 RESID 537 (D): -5.022 -0.118 ----- 0.451 0.244 -0.699 RESID 538 (T): 0.590 0.236 ----- -0.432 1.046 -0.340 RESID 539 (I): 1.499 0.071 ----- 0.461 0.620 -0.229 RESID 540 (H): 1.994 -0.013 ----- 0.044 -2.535 0.398 RESID 541 (V): -2.906 -0.081 -0.516 -0.600 0.878 0.165 RESID 542 (S): 1.845 -0.698 0.254 0.519 -2.550 -0.113 RESID 543 (E): 0.894 -0.261 -2.606 -1.266 1.084 -0.435 RESID 544 (S): -4.672 0.090 -0.333 -2.979 1.091 -0.439 RESID 545 (I): 1.406 0.100 -2.718 0.326 0.998 0.101 RESID 546 (G): 4.002 ----- -0.211 0.044 ----- 0.210 RESID 547 (V): 4.370 -0.402 1.381 1.161 -0.711 0.145 RESID 548 (M): -0.305 -0.309 -0.909 -0.676 0.810 0.020 RESID 549 (E): 2.750 -0.252 -0.554 0.318 -0.564 0.048 RESID 550 (V): 2.370 0.122 0.236 0.065 0.538 0.590 RESID 551 (K): -3.377 -0.105 -0.015 1.408 0.763 0.412 RESID 552 (V): -2.917 -0.737 -0.887 0.821 0.436 -0.033 RESID 553 (L): -2.224 -0.211 -1.593 1.122 -0.121 -0.352 RESID 554 (R): 2.925 -1.377 0.338 -0.252 0.790 -0.310 RESID 555 (T): 3.367 0.263 -1.825 -1.496 1.057 0.830 RESID 556 (S): -5.404 -0.620 -0.637 3.293 ----- 0.040 RESID 557 (G): 0.093 ----- -1.881 1.519 ----- -0.287 RESID 558 (A): -1.550 0.250 -0.603 -2.384 1.456 0.413 RESID 559 (R): -5.710 -0.257 0.734 2.725 -0.426 0.048 RESID 560 (G): 1.022 ----- 0.001 -0.110 ----- 0.482 RESID 561 (T): -1.675 0.372 0.765 -1.031 -1.174 0.380 RESID 562 (V): 1.825 0.002 0.229 -1.137 0.580 0.005 RESID 563 (I): 1.470 0.086 1.592 -0.537 -2.530 -0.431 RESID 564 (V): 1.402 -0.234 ----- 0.697 0.739 0.350 RESID 565 (P): ----- -0.207 -0.964 -0.001 0.891 ----- RESID 566 (F): -0.254 0.099 0.455 0.864 0.801 -0.064 RESID 567 (R): 0.066 0.178 0.092 0.470 0.501 -0.304 RESID 568 (T): -5.333 0.585 0.732 -2.040 1.737 -0.135 RESID 569 (V): -4.182 0.045 1.833 0.555 1.541 0.083 RESID 570 (E): -1.649 0.179 1.001 3.280 0.930 0.316 RESID 571 (G): 1.745 ----- 0.947 0.709 ----- -0.586 RESID 572 (T): 3.091 -0.174 3.864 2.432 0.774 1.011 RESID 573 (A): -3.175 0.394 1.027 -1.452 -1.013 1.450 RESID 574 (K): 0.444 0.127 -0.467 -1.546 -0.336 0.453 RESID 575 (G): 3.367 ----- 3.183 -1.611 ----- 1.259 RESID 576 (G): 3.755 ----- 0.908 1.374 ----- 1.034 RESID 577 (G): -6.469 ----- -1.061 -0.260 ----- -0.098 RESID 578 (E): 2.080 0.056 -0.838 -0.052 -1.699 -0.704 RESID 579 (D): -1.727 0.620 1.552 0.908 0.702 0.672 RESID 580 (F): 2.221 -0.140 0.150 0.607 -0.837 0.615 RESID 581 (E): -0.344 -0.489 -0.730 -0.136 -1.279 -0.295 RESID 582 (D): -1.654 -0.196 0.350 0.746 0.293 -0.374 RESID 583 (A): -6.255 0.472 -1.585 0.718 2.171 0.277 RESID 584 (Y): -1.931 -0.138 0.162 0.192 -0.436 0.386 RESID 585 (G): -0.341 ----- 0.075 0.712 ----- 0.113 RESID 586 (E): -0.048 0.007 -0.389 0.101 0.052 0.096 RESID 587 (L): 0.191 -0.117 -1.160 -0.291 0.471 0.195 RESID 588 (E): 1.662 0.446 -0.821 -2.081 1.000 -0.106 RESID 589 (F): 4.732 -0.116 0.523 -0.527 -2.035 0.055 RESID 590 (K): -4.745 ----- 0.173 0.473 -0.545 0.695 RESID 591 (N): -5.775 0.394 0.781 -0.312 2.573 -0.767 RESID 592 (D): -2.986 -0.232 -3.227 2.064 -1.131 1.125 RESID 593 (E): 1.362 0.496 1.456 0.195 2.719 0.175 RESID 594 (T): -1.251 0.274 -0.074 -1.575 1.858 0.803 RESID 595 (V): 0.161 0.568 -0.578 0.303 2.256 0.123 RESID 596 (K): -2.229 -0.055 0.346 -0.270 1.162 -0.002 RESID 597 (T): -1.693 0.043 0.518 -0.338 -0.026 -0.132 RESID 598 (I): 0.162 -0.106 0.196 0.653 0.666 0.198 RESID 599 (R): -0.799 0.034 0.373 -0.146 -0.083 -0.292 RESID 600 (V): -2.461 0.344 0.003 -0.487 0.976 -0.394 RESID 601 (K): 0.631 0.102 -1.344 0.109 0.236 0.862 RESID 602 (I): 0.921 0.060 0.936 0.161 0.115 -0.085 RESID 603 (V): 3.940 -0.285 ----- 2.450 -1.336 -0.680 RESID 604 (D): 2.566 0.120 ----- -0.636 -0.931 0.144 RESID 611 (Q): -1.096 0.305 ----- 1.440 1.387 0.470 RESID 612 (E): -1.424 -0.150 -0.932 -0.784 4.155 -0.447 RESID 613 (N): -4.348 0.336 0.630 -2.458 -0.415 -0.157 RESID 614 (F): -3.501 -0.216 -1.487 0.183 -0.726 -0.229 RESID 615 (F): 1.224 0.415 1.370 0.093 0.521 0.600 RESID 616 (I): -0.174 -0.448 -0.914 0.956 -2.312 0.967 RESID 617 (A): -0.263 -0.232 1.151 1.821 -0.383 0.925 RESID 618 (L): 0.519 0.347 -0.337 -0.420 0.039 0.089 RESID 619 (G): -0.001 ----- -2.309 -2.526 ----- -0.188 RESID 620 (E): -0.964 -0.358 ----- 1.391 -1.376 -0.131 RESID 621 (P): ----- -0.049 -0.081 -0.476 0.358 ----- RESID 622 (K): 1.416 -0.155 ----- -0.251 -2.098 0.002 RESID 623 (W): 2.492 0.350 ----- -1.446 0.991 0.374 RESID 624 (M): -0.910 0.093 ----- 0.513 -1.550 0.656 RESID 625 (E): -3.801 -0.080 ----- -0.287 0.248 -0.882 RESID 626 (R): ----- -0.193 0.970 0.325 1.263 ----- RESID 627 (G): -0.556 ----- -0.980 0.780 ----- 0.122 RESID 628 (I): -2.145 0.040 0.857 -0.995 0.553 -0.649 RESID 629 (S): 3.168 0.122 0.109 -0.209 0.192 0.665 RESID 630 (E): -0.455 0.093 -0.141 -0.402 0.348 -0.033 RESID 631 (V): 1.101 -0.223 -0.628 1.631 -1.207 0.038 RESID 632 (T): -0.344 ----- -0.686 -2.734 1.145 -0.544 RESID 633 (D): 2.100 0.099 -2.049 -0.394 0.723 -0.095 RESID 634 (R): -2.408 0.003 0.130 1.170 3.016 0.231 RESID 635 (K): 0.098 0.079 1.375 -0.345 0.736 0.759 RESID 636 (L): 0.409 0.005 2.144 2.610 -2.420 0.152 RESID 637 (T): -0.368 0.142 -0.562 -0.521 0.863 0.427 RESID 638 (V): -1.775 0.318 0.450 -1.359 0.107 -0.116 RESID 639 (E): 1.663 0.137 0.519 -0.672 0.349 -0.064 RESID 640 (E): 2.642 -0.040 -0.050 -0.115 1.558 -0.621 RESID 641 (E): 0.812 0.029 0.861 -0.437 -0.411 0.433 RESID 642 (E): 2.299 0.011 -0.734 -0.085 0.049 0.469 RESID 643 (A): -1.704 0.016 0.567 -0.180 -0.189 -0.594 RESID 644 (K): 0.462 -0.002 -0.625 0.184 0.167 -0.152 RESID 645 (R): -0.406 0.037 0.217 -0.342 0.240 0.320 RESID 646 (I): 0.453 0.149 0.870 -1.609 0.224 -0.566 RESID 647 (A): 1.644 0.063 0.136 -0.563 0.142 0.291 RESID 648 (E): -0.861 -0.016 -1.105 -0.661 0.556 -0.037 RESID 649 (M): 0.305 -0.034 -0.762 -0.730 -0.722 -0.097 RESID 650 (G): 2.890 ----- -2.310 0.225 ----- 0.052 RESID 651 (K): -2.097 -0.789 ----- -0.811 -0.568 -1.233 RESID 652 (P): ----- 0.688 0.522 -0.395 -0.017 ----- RESID 653 (V): -3.234 0.266 0.357 -0.753 3.253 -0.132 RESID 654 (L): -0.011 0.433 0.504 -0.255 1.225 0.375 RESID 655 (G): -1.053 ----- -0.142 -0.413 ----- 0.791 RESID 656 (E): 1.465 -0.328 0.292 1.359 0.511 0.297 RESID 657 (H): -3.868 0.712 ----- -2.159 -1.377 0.182 RESID 658 (P): ----- 0.556 -0.581 1.202 1.799 ----- RESID 659 (K): 2.703 0.255 -0.972 0.174 -0.202 0.585 RESID 660 (L): 6.047 -0.431 0.302 -0.430 -1.842 0.318 RESID 661 (E): 1.799 -0.730 -2.136 -0.722 -0.235 0.014 RESID 662 (V): 2.483 -0.879 -0.285 -0.250 -2.592 -0.374 RESID 663 (I): 0.418 -0.379 0.202 0.494 -1.544 0.369 RESID 664 (I): -0.896 -0.332 ----- -0.582 1.056 0.166 RESID 670 (F): ----- -0.112 -0.166 0.919 -2.171 ----- RESID 671 (K): -0.051 -0.166 -0.886 0.016 1.140 -0.446 RESID 672 (S): -3.538 -0.003 -0.181 0.120 0.104 -0.406 RESID 673 (T): 1.653 0.311 1.391 0.431 -0.012 0.076 RESID 674 (V): 1.105 -0.525 -0.224 0.780 -0.603 -0.506 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 129 Average Difference: 0.102 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 146 Average Difference: 0.015 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 116 Average Difference: 0.054 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 135 Average Difference: -0.022 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.571 ppm Count: 121 Average Difference: -0.224 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 129 Average Difference: -0.105 +/- 0.497 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 126.238 -1.132 RESID 529 (A): HA 4.490 4.490 4.498 -0.008 RESID 529 (A): CA 53.394 53.394 51.889 1.505 RESID 529 (A): CB 19.131 19.131 19.429 -0.298 RESID 529 (A): H 8.245 8.245 8.083 0.162 RESID 530 (G): N 107.513 107.513 107.744 -0.231 RESID 530 (G): C 171.617 171.617 173.210 -1.593 RESID 530 (G): CA 44.529 44.529 44.209 0.320 RESID 530 (G): H 7.365 7.365 7.734 -0.369 RESID 531 (I): N 121.275 121.275 121.649 -0.374 RESID 531 (I): HA 4.672 4.672 4.483 0.189 RESID 531 (I): C 177.630 177.630 175.243 2.387 RESID 531 (I): CA 60.320 60.320 61.105 -0.785 RESID 531 (I): CB 37.838 37.838 38.967 -1.129 RESID 531 (I): H 8.100 8.100 7.757 0.343 RESID 532 (F): N 126.918 126.918 126.552 0.366 RESID 532 (F): HA 5.333 5.333 5.512 -0.179 RESID 532 (F): C 175.636 175.636 175.235 0.401 RESID 532 (F): CA 57.659 57.659 56.379 1.280 RESID 532 (F): CB 41.159 41.159 42.339 -1.180 RESID 532 (F): H 8.857 8.857 8.095 0.762 RESID 533 (T): N 117.502 117.502 114.631 2.871 RESID 533 (T): HA 4.521 4.521 4.420 0.101 RESID 533 (T): C 171.776 171.776 172.235 -0.459 RESID 533 (T): CA 60.237 60.237 61.320 -1.083 RESID 533 (T): CB 70.660 70.660 70.689 -0.029 RESID 533 (T): H 8.896 8.896 8.773 0.123 RESID 534 (F): N 123.348 123.348 119.719 3.629 RESID 534 (F): HA 5.256 5.256 5.197 0.059 RESID 534 (F): C 178.264 178.264 176.364 1.900 RESID 534 (F): CA 60.092 60.092 54.570 5.522 RESID 534 (F): CB 40.134 40.134 40.880 -0.746 RESID 534 (F): H 8.700 8.700 8.428 0.272 RESID 535 (E): N 119.865 119.865 120.508 -0.643 RESID 535 (E): HA 4.183 4.183 4.144 0.039 RESID 535 (E): CA 59.084 59.084 59.796 -0.712 RESID 535 (E): CB 31.337 31.337 30.343 0.994 RESID 535 (E): H 10.409 10.409 8.621 1.788 RESID 536 (C): N 112.803 112.803 114.386 -1.583 RESID 536 (C): HA 4.034 4.034 4.816 -0.782 RESID 536 (C): CA 54.827 54.827 57.216 -2.389 RESID 536 (C): CB 42.197 42.197 30.764 11.433 RESID 536 (C): H 7.573 7.573 7.774 -0.201 RESID 537 (D): N 111.845 111.845 117.956 -6.111 RESID 537 (D): HA 4.854 4.854 4.757 0.097 RESID 537 (D): CA 55.291 55.291 55.377 -0.086 RESID 537 (D): CB 42.321 42.321 41.628 0.693 RESID 537 (D): H 7.842 7.842 8.633 -0.791 RESID 538 (T): N 116.258 116.258 115.441 0.817 RESID 538 (T): HA 5.499 5.499 5.188 0.311 RESID 538 (T): CA 61.435 61.435 61.917 -0.482 RESID 538 (T): CB 72.869 72.869 72.183 0.686 RESID 538 (T): H 7.267 7.267 7.659 -0.392 RESID 539 (I): N 124.508 124.508 121.952 2.556 RESID 539 (I): HA 4.598 4.598 4.761 -0.163 RESID 539 (I): CA 59.533 59.533 58.916 0.617 RESID 539 (I): CB 42.799 42.799 42.342 0.457 RESID 539 (I): H 8.999 8.999 9.086 -0.087 RESID 540 (H): N 124.190 124.190 123.287 0.903 RESID 540 (H): HA 5.411 5.411 5.465 -0.054 RESID 540 (H): CA 54.368 54.368 54.687 -0.319 RESID 540 (H): CB 30.304 30.304 32.218 -1.914 RESID 540 (H): H 8.448 8.448 8.346 0.102 RESID 541 (V): N 117.397 117.397 120.051 -2.654 RESID 541 (V): HA 4.675 4.675 4.511 0.164 RESID 541 (V): C 173.626 173.626 174.117 -0.491 RESID 541 (V): CA 58.740 58.740 59.053 -0.313 RESID 541 (V): CB 36.067 36.067 34.465 1.602 RESID 541 (V): H 9.251 9.251 9.027 0.224 RESID 542 (S): N 116.666 116.666 114.823 1.843 RESID 542 (S): HA 4.462 4.462 5.110 -0.648 RESID 542 (S): C 176.302 176.302 175.757 0.545 RESID 542 (S): CA 57.219 57.219 55.951 1.268 RESID 542 (S): CB 63.946 63.946 65.673 -1.727 RESID 542 (S): H 8.264 8.264 8.245 0.019 RESID 543 (E): N 125.811 125.811 126.047 -0.236 RESID 543 (E): HA 3.840 3.840 4.029 -0.189 RESID 543 (E): C 175.878 175.878 178.412 -2.534 RESID 543 (E): CA 58.136 58.136 59.473 -1.337 RESID 543 (E): CB 30.006 30.006 28.667 1.339 RESID 543 (E): H 8.699 8.699 9.032 -0.333 RESID 544 (S): N 108.983 108.983 115.124 -6.141 RESID 544 (S): HA 4.362 4.362 4.291 0.071 RESID 544 (S): C 175.049 175.049 175.931 -0.882 RESID 544 (S): CA 57.579 57.579 60.104 -2.525 RESID 544 (S): CB 63.680 63.680 62.830 0.850 RESID 544 (S): H 7.884 7.884 7.851 0.033 RESID 545 (I): N 121.625 121.625 119.855 1.770 RESID 545 (I): HA 3.970 3.970 4.040 -0.070 RESID 545 (I): C 174.330 174.330 176.997 -2.667 RESID 545 (I): CA 63.143 63.143 63.036 0.107 RESID 545 (I): CB 39.126 39.126 38.270 0.856 RESID 545 (I): H 7.560 7.560 7.711 -0.151 RESID 546 (G): N 112.886 112.886 108.717 4.169 RESID 546 (G): C 172.439 172.439 173.063 -0.624 RESID 546 (G): CA 46.135 46.135 46.518 -0.383 RESID 546 (G): H 8.632 8.632 8.394 0.238 RESID 547 (V): N 125.744 125.744 122.926 2.818 RESID 547 (V): HA 4.495 4.495 4.666 -0.171 RESID 547 (V): C 175.111 175.111 174.998 0.113 RESID 547 (V): CA 61.410 61.410 61.796 -0.386 RESID 547 (V): CB 33.597 33.597 34.629 -1.032 RESID 547 (V): H 7.926 7.926 7.870 0.056 RESID 548 (M): N 127.617 127.617 126.344 1.273 RESID 548 (M): HA 4.572 4.572 4.739 -0.167 RESID 548 (M): C 173.606 173.606 174.922 -1.316 RESID 548 (M): CA 54.344 54.344 54.989 -0.645 RESID 548 (M): CB 35.116 35.116 34.627 0.489 RESID 548 (M): H 9.067 9.067 8.712 0.355 RESID 549 (E): N 123.813 123.813 121.692 2.121 RESID 549 (E): HA 5.275 5.275 5.520 -0.245 RESID 549 (E): C 175.567 175.567 175.617 -0.050 RESID 549 (E): CA 55.009 55.009 54.241 0.768 RESID 549 (E): CB 32.791 32.791 33.802 -1.011 RESID 549 (E): H 8.456 8.456 8.139 0.317 RESID 550 (V): N 120.851 120.851 119.743 1.108 RESID 550 (V): HA 4.574 4.574 4.354 0.220 RESID 550 (V): C 174.302 174.302 174.022 0.280 RESID 550 (V): CA 59.507 59.507 58.943 0.564 RESID 550 (V): CB 35.123 35.123 33.870 1.253 RESID 550 (V): H 8.906 8.906 8.416 0.490 RESID 551 (K): N 121.748 121.748 125.642 -3.894 RESID 551 (K): HA 4.705 4.705 4.720 -0.015 RESID 551 (K): C 175.710 175.710 175.918 -0.208 RESID 551 (K): CA 56.476 56.476 54.906 1.570 RESID 551 (K): CB 34.874 34.874 33.341 1.533 RESID 551 (K): H 8.570 8.570 8.263 0.307 RESID 552 (V): N 121.485 121.485 123.269 -1.784 RESID 552 (V): HA 4.013 4.013 4.549 -0.536 RESID 552 (V): C 174.213 174.213 175.298 -1.085 RESID 552 (V): CA 62.624 62.624 62.083 0.541 RESID 552 (V): CB 33.168 33.168 32.553 0.615 RESID 552 (V): H 8.920 8.920 8.909 0.011 RESID 553 (L): N 125.296 125.296 126.702 -1.406 RESID 553 (L): HA 4.882 4.882 5.076 -0.194 RESID 553 (L): C 174.656 174.656 175.843 -1.187 RESID 553 (L): CA 53.946 53.946 53.065 0.881 RESID 553 (L): CB 43.713 43.713 45.614 -1.901 RESID 553 (L): H 8.844 8.844 9.370 -0.526 RESID 554 (R): N 122.811 122.811 120.218 2.593 RESID 554 (R): HA 3.797 3.797 5.095 -1.298 RESID 554 (R): C 175.732 175.732 175.159 0.573 RESID 554 (R): CA 53.663 53.663 54.041 -0.378 RESID 554 (R): CB 33.848 33.848 33.228 0.620 RESID 554 (R): H 8.135 8.135 8.516 -0.381 RESID 555 (T): N 118.980 118.980 116.602 2.378 RESID 555 (T): HA 4.679 4.679 4.391 0.288 RESID 555 (T): C 174.418 174.418 176.389 -1.971 RESID 555 (T): CA 60.086 60.086 61.207 -1.121 RESID 555 (T): CB 71.330 71.330 70.220 1.110 RESID 555 (T): H 8.911 8.911 8.166 0.745 RESID 556 (S): N 112.158 112.158 118.761 -6.603 RESID 556 (S): HA 3.751 3.751 4.213 -0.462 RESID 556 (S): C 174.080 174.080 174.608 -0.528 RESID 556 (S): CA 62.080 62.080 59.316 2.764 RESID 556 (S): H 8.661 8.661 8.644 0.017 RESID 557 (G): N 108.479 108.479 108.402 0.077 RESID 557 (G): C 171.501 171.501 172.765 -1.264 RESID 557 (G): CA 45.598 45.598 44.082 1.516 RESID 557 (G): H 7.715 7.715 7.826 -0.111 RESID 558 (A): N 121.977 121.977 122.707 -0.730 RESID 558 (A): HA 4.567 4.567 4.329 0.238 RESID 558 (A): C 176.241 176.241 177.030 -0.789 RESID 558 (A): CA 49.870 49.870 52.743 -2.873 RESID 558 (A): CB 19.889 19.889 18.891 0.998 RESID 558 (A): H 8.037 8.037 7.550 0.487 RESID 559 (R): N 119.461 119.461 125.705 -6.244 RESID 559 (R): HA 4.445 4.445 4.649 -0.204 RESID 559 (R): C 176.962 176.962 176.194 0.768 RESID 559 (R): CA 56.574 56.574 54.896 1.678 RESID 559 (R): CB 30.524 30.524 31.844 -1.320 RESID 559 (R): H 8.056 8.056 8.260 -0.204 RESID 560 (G): N 114.916 114.916 113.994 0.922 RESID 560 (G): C 173.239 173.239 173.472 -0.233 RESID 560 (G): CA 44.755 44.755 45.044 -0.289 RESID 560 (G): H 9.305 9.305 8.741 0.564 RESID 561 (T): N 116.156 116.156 118.120 -1.964 RESID 561 (T): HA 5.802 5.802 5.325 0.477 RESID 561 (T): C 174.797 174.797 174.161 0.636 RESID 561 (T): CA 61.473 61.473 62.846 -1.373 RESID 561 (T): CB 69.910 69.910 70.934 -1.024 RESID 561 (T): H 8.751 8.751 8.444 0.307 RESID 562 (V): N 128.765 128.765 126.028 2.737 RESID 562 (V): HA 4.983 4.983 5.049 -0.066 RESID 562 (V): C 174.086 174.086 173.713 0.373 RESID 562 (V): CA 60.297 60.297 60.910 -0.613 RESID 562 (V): CB 36.488 36.488 36.077 0.411 RESID 562 (V): H 9.577 9.577 9.444 0.133 RESID 563 (I): N 126.678 126.678 126.486 0.192 RESID 563 (I): HA 5.269 5.269 4.964 0.305 RESID 563 (I): C 175.626 175.626 173.912 1.714 RESID 563 (I): CA 58.481 58.481 58.959 -0.478 RESID 563 (I): CB 39.476 39.476 41.535 -2.059 RESID 563 (I): H 8.845 8.845 9.287 -0.442 RESID 564 (V): N 127.918 127.918 126.931 0.987 RESID 564 (V): HA 4.415 4.415 4.633 -0.218 RESID 564 (V): CA 59.018 59.018 58.692 0.326 RESID 564 (V): CB 34.655 34.655 33.851 0.804 RESID 564 (V): H 9.327 9.327 8.786 0.541 RESID 565 (P): HA 5.206 5.206 5.341 -0.135 RESID 565 (P): C 175.686 175.686 176.601 -0.915 RESID 565 (P): CA 62.115 62.115 62.197 -0.082 RESID 565 (P): CB 33.384 33.384 32.586 0.798 RESID 566 (F): N 115.589 115.589 115.497 0.092 RESID 566 (F): HA 5.837 5.837 5.738 0.099 RESID 566 (F): C 173.985 173.985 173.485 0.500 RESID 566 (F): CA 56.602 56.602 55.685 0.917 RESID 566 (F): CB 44.080 44.080 43.352 0.728 RESID 566 (F): H 8.494 8.494 8.682 -0.188 RESID 567 (R): N 115.601 115.601 115.941 -0.340 RESID 567 (R): HA 5.486 5.486 5.281 0.205 RESID 567 (R): C 175.280 175.280 175.299 -0.019 RESID 567 (R): CA 55.483 55.483 55.262 0.221 RESID 567 (R): CB 33.484 33.484 33.514 -0.030 RESID 567 (R): H 8.608 8.608 8.980 -0.372 RESID 568 (T): N 111.816 111.816 118.310 -6.494 RESID 568 (T): HA 5.511 5.511 4.914 0.597 RESID 568 (T): C 175.407 175.407 174.586 0.821 RESID 568 (T): CA 60.831 60.831 63.727 -2.896 RESID 568 (T): CB 71.329 71.329 69.705 1.624 RESID 568 (T): H 8.488 8.488 8.283 0.205 RESID 569 (V): N 122.594 122.594 127.374 -4.780 RESID 569 (V): HA 4.484 4.484 4.419 0.065 RESID 569 (V): C 176.060 176.060 174.368 1.692 RESID 569 (V): CA 61.574 61.574 60.949 0.625 RESID 569 (V): CB 36.252 36.252 35.111 1.141 RESID 569 (V): H 9.386 9.386 9.380 0.006 RESID 570 (E): N 125.308 125.308 126.659 -1.351 RESID 570 (E): HA 4.530 4.530 4.383 0.147 RESID 570 (E): C 176.554 176.554 175.498 1.056 RESID 570 (E): CA 58.796 58.796 55.571 3.225 RESID 570 (E): CB 30.491 30.491 29.716 0.775 RESID 570 (E): H 9.057 9.057 8.672 0.385 RESID 571 (G): N 112.019 112.019 110.216 1.803 RESID 571 (G): C 175.080 175.080 174.071 1.009 RESID 571 (G): CA 46.187 46.187 45.442 0.745 RESID 571 (G): H 7.712 7.712 8.280 -0.568 RESID 572 (T): N 119.895 119.895 117.331 2.564 RESID 572 (T): HA 4.365 4.365 4.564 -0.199 RESID 572 (T): C 176.824 176.824 172.895 3.929 RESID 572 (T): CA 63.722 63.722 61.232 2.490 RESID 572 (T): CB 69.515 69.515 68.814 0.701 RESID 572 (T): H 8.959 8.959 8.101 0.858 RESID 573 (A): N 125.682 125.682 129.041 -3.359 RESID 573 (A): HA 4.755 4.755 4.721 0.034 RESID 573 (A): C 176.378 176.378 175.741 0.637 RESID 573 (A): CA 51.093 51.093 51.757 -0.664 RESID 573 (A): CB 19.157 19.157 21.306 -2.149 RESID 573 (A): H 9.537 9.537 8.454 1.083 RESID 574 (K): N 121.739 121.739 120.245 1.494 RESID 574 (K): HA 4.536 4.536 4.341 0.195 RESID 574 (K): C 176.900 176.900 177.529 -0.629 RESID 574 (K): CA 53.714 53.714 55.362 -1.648 RESID 574 (K): CB 34.079 34.079 32.997 1.082 RESID 574 (K): H 9.681 9.681 8.923 0.758 RESID 575 (G): N 112.121 112.121 106.912 5.209 RESID 575 (G): C 177.301 177.301 175.000 2.301 RESID 575 (G): CA 42.909 42.909 44.294 -1.385 RESID 575 (G): H 9.328 9.328 6.998 2.330 RESID 576 (G): N 111.344 111.344 109.586 1.758 RESID 576 (G): C 175.524 175.524 174.722 0.802 RESID 576 (G): CA 46.970 46.970 46.285 0.685 RESID 576 (G): H 9.250 9.250 8.790 0.460 RESID 577 (G): N 104.364 104.364 110.655 -6.291 RESID 577 (G): C 173.186 173.186 174.036 -0.850 RESID 577 (G): CA 44.785 44.785 44.761 0.024 RESID 577 (G): H 7.980 7.980 8.115 -0.135 RESID 578 (E): N 121.636 121.636 120.234 1.402 RESID 578 (E): HA 4.221 4.221 4.340 -0.119 RESID 578 (E): C 175.506 175.506 176.356 -0.850 RESID 578 (E): CA 58.572 58.572 58.152 0.420 RESID 578 (E): CB 28.251 28.251 30.709 -2.458 RESID 578 (E): H 7.230 7.230 7.799 -0.569 RESID 579 (D): N 111.867 111.867 115.652 -3.785 RESID 579 (D): HA 5.384 5.384 4.623 0.761 RESID 579 (D): C 176.690 176.690 175.474 1.216 RESID 579 (D): CA 55.157 55.157 56.075 -0.918 RESID 579 (D): CB 42.846 42.846 42.371 0.475 RESID 579 (D): H 8.645 8.645 7.784 0.861 RESID 580 (F): N 116.532 116.532 111.477 5.055 RESID 580 (F): HA 4.996 4.996 4.978 0.018 RESID 580 (F): C 173.037 173.037 173.032 0.005 RESID 580 (F): CA 56.284 56.284 55.054 1.230 RESID 580 (F): CB 40.029 40.029 40.527 -0.498 RESID 580 (F): H 7.630 7.630 6.709 0.921 RESID 581 (E): N 119.916 119.916 118.983 0.933 RESID 581 (E): HA 4.256 4.256 4.685 -0.429 RESID 581 (E): C 175.507 175.507 176.984 -1.477 RESID 581 (E): CA 55.237 55.237 55.523 -0.286 RESID 581 (E): CB 30.264 30.264 31.618 -1.354 RESID 581 (E): H 8.297 8.297 8.550 -0.253 RESID 582 (D): N 124.005 124.005 124.664 -0.659 RESID 582 (D): HA 4.473 4.473 4.695 -0.222 RESID 582 (D): C 175.392 175.392 174.971 0.421 RESID 582 (D): CA 55.604 55.604 55.494 0.110 RESID 582 (D): CB 41.622 41.622 40.842 0.780 RESID 582 (D): H 8.353 8.353 8.672 -0.319 RESID 583 (A): N 124.597 124.597 127.788 -3.191 RESID 583 (A): HA 4.913 4.913 4.513 0.400 RESID 583 (A): C 174.334 174.334 176.080 -1.746 RESID 583 (A): CA 51.847 51.847 51.496 0.351 RESID 583 (A): CB 22.199 22.199 20.192 2.007 RESID 583 (A): H 8.657 8.657 8.024 0.633 RESID 584 (Y): N 118.797 118.797 120.911 -2.114 RESID 584 (Y): HA 4.750 4.750 4.850 -0.100 RESID 584 (Y): C 174.440 174.440 174.206 0.234 RESID 584 (Y): CA 55.517 55.517 55.426 0.091 RESID 584 (Y): CB 40.191 40.191 40.752 -0.561 RESID 584 (Y): H 7.913 7.913 7.699 0.214 RESID 585 (G): N 107.684 107.684 107.585 0.099 RESID 585 (G): C 171.312 171.312 171.199 0.113 RESID 585 (G): CA 45.414 45.414 44.810 0.604 RESID 585 (G): H 7.101 7.101 7.118 -0.017 RESID 586 (E): N 119.311 119.311 119.423 -0.112 RESID 586 (E): HA 4.858 4.858 4.752 0.106 RESID 586 (E): C 175.356 175.356 175.634 -0.278 RESID 586 (E): CA 55.158 55.158 55.107 0.051 RESID 586 (E): CB 33.022 33.022 32.798 0.224 RESID 586 (E): H 8.472 8.472 8.397 0.075 RESID 587 (L): N 124.179 124.179 123.976 0.203 RESID 587 (L): HA 4.603 4.603 4.715 -0.112 RESID 587 (L): C 175.087 175.087 176.289 -1.202 RESID 587 (L): CA 53.343 53.343 53.664 -0.321 RESID 587 (L): CB 44.581 44.581 43.815 0.766 RESID 587 (L): H 8.963 8.963 8.726 0.237 RESID 588 (E): N 125.384 125.384 123.751 1.633 RESID 588 (E): HA 4.860 4.860 4.366 0.494 RESID 588 (E): C 174.493 174.493 175.356 -0.863 RESID 588 (E): CA 55.222 55.222 57.152 -1.930 RESID 588 (E): CB 31.439 31.439 30.080 1.359 RESID 588 (E): H 8.740 8.740 8.795 -0.055 RESID 589 (F): N 127.941 127.941 125.858 2.083 RESID 589 (F): HA 4.750 4.750 4.874 -0.124 RESID 589 (F): C 175.073 175.073 174.559 0.514 RESID 589 (F): CA 56.483 56.483 57.422 -0.939 RESID 589 (F): CB 39.888 39.888 43.035 -3.147 RESID 589 (F): H 9.476 9.476 9.213 0.263 RESID 590 (K): N 121.653 121.653 122.348 -0.695 RESID 590 (K): C 176.871 176.871 175.751 1.120 RESID 590 (K): CA 55.738 55.738 54.577 1.161 RESID 590 (K): CB 33.296 33.296 35.792 -2.496 RESID 590 (K): H 9.276 9.276 8.486 0.790 RESID 591 (N): N 120.637 120.637 119.086 1.551 RESID 591 (N): HA 4.721 4.721 4.442 0.279 RESID 591 (N): C 176.269 176.269 176.571 -0.302 RESID 591 (N): CA 56.270 56.270 56.083 0.187 RESID 591 (N): CB 40.229 40.229 38.685 1.544 RESID 591 (N): H 8.354 8.354 8.901 -0.547 RESID 592 (D): N 118.670 118.670 118.047 0.623 RESID 592 (D): HA 4.482 4.482 4.613 -0.131 RESID 592 (D): C 175.204 175.204 177.808 -2.604 RESID 592 (D): CA 57.692 57.692 55.694 1.998 RESID 592 (D): CB 40.237 40.237 40.682 -0.445 RESID 592 (D): H 9.453 9.453 8.443 1.010 RESID 593 (E): N 120.467 120.467 118.833 1.634 RESID 593 (E): HA 4.679 4.679 4.188 0.491 RESID 593 (E): C 178.504 178.504 177.029 1.475 RESID 593 (E): CA 57.324 57.324 57.208 0.116 RESID 593 (E): CB 31.216 31.216 27.610 3.606 RESID 593 (E): H 8.265 8.265 8.879 -0.614 RESID 594 (T): N 111.250 111.250 111.225 0.025 RESID 594 (T): HA 4.895 4.895 4.594 0.301 RESID 594 (T): C 173.546 173.546 173.742 -0.196 RESID 594 (T): CA 62.349 62.349 63.577 -1.228 RESID 594 (T): CB 70.566 70.566 68.895 1.671 RESID 594 (T): H 8.849 8.849 7.838 1.011 RESID 595 (V): N 119.885 119.885 118.230 1.655 RESID 595 (V): HA 5.473 5.473 4.908 0.565 RESID 595 (V): C 174.332 174.332 174.705 -0.373 RESID 595 (V): CA 61.526 61.526 60.826 0.700 RESID 595 (V): CB 35.050 35.050 33.532 1.518 RESID 595 (V): H 7.606 7.606 7.393 0.213 RESID 596 (K): N 125.638 125.638 126.739 -1.101 RESID 596 (K): HA 4.633 4.633 4.625 0.008 RESID 596 (K): C 174.742 174.742 174.183 0.559 RESID 596 (K): CA 53.347 53.347 54.165 -0.818 RESID 596 (K): CB 37.385 37.385 36.453 0.932 RESID 596 (K): H 8.481 8.481 8.435 0.046 RESID 597 (T): N 110.601 110.601 114.234 -3.633 RESID 597 (T): HA 5.306 5.306 5.303 0.003 RESID 597 (T): C 173.730 173.730 173.459 0.271 RESID 597 (T): CA 60.180 60.180 60.688 -0.508 RESID 597 (T): CB 71.976 71.976 71.947 0.029 RESID 597 (T): H 7.941 7.941 7.964 -0.023 RESID 598 (I): N 122.366 122.366 122.527 -0.161 RESID 598 (I): HA 3.787 3.787 3.922 -0.135 RESID 598 (I): C 174.183 174.183 174.061 0.122 RESID 598 (I): CA 60.706 60.706 59.952 0.754 RESID 598 (I): CB 41.595 41.595 40.611 0.984 RESID 598 (I): H 8.779 8.779 8.557 0.222 RESID 599 (R): N 125.661 125.661 125.856 -0.195 RESID 599 (R): HA 5.421 5.421 5.392 0.029 RESID 599 (R): C 175.780 175.780 175.279 0.501 RESID 599 (R): CA 54.413 54.413 54.700 -0.287 RESID 599 (R): CB 32.629 32.629 32.849 -0.220 RESID 599 (R): H 8.086 8.086 8.336 -0.250 RESID 600 (V): N 121.446 121.446 123.018 -1.572 RESID 600 (V): HA 4.686 4.686 4.338 0.348 RESID 600 (V): C 174.641 174.641 174.097 0.544 RESID 600 (V): CA 60.556 60.556 61.188 -0.632 RESID 600 (V): CB 36.179 36.179 35.617 0.562 RESID 600 (V): H 8.438 8.438 8.730 -0.292 RESID 601 (K): N 129.467 129.467 127.644 1.823 RESID 601 (K): HA 4.594 4.594 4.682 -0.088 RESID 601 (K): C 174.488 174.488 175.634 -1.146 RESID 601 (K): CA 56.530 56.530 56.352 0.178 RESID 601 (K): CB 33.186 33.186 33.631 -0.445 RESID 601 (K): H 9.522 9.522 8.673 0.849 RESID 602 (I): N 128.157 128.157 126.404 1.753 RESID 602 (I): HA 4.307 4.307 4.266 0.041 RESID 602 (I): C 176.545 176.545 175.750 0.795 RESID 602 (I): CA 58.680 58.680 58.787 -0.107 RESID 602 (I): CB 37.293 37.293 37.221 0.072 RESID 602 (I): H 8.358 8.358 8.439 -0.081 RESID 603 (V): N 130.657 130.657 127.266 3.391 RESID 603 (V): HA 3.880 3.880 4.022 -0.142 RESID 603 (V): CA 63.148 63.148 62.373 0.775 RESID 603 (V): CB 32.598 32.598 32.534 0.064 RESID 603 (V): H 7.872 7.872 8.171 -0.299 RESID 604 (D): N 128.412 128.412 124.419 3.993 RESID 604 (D): HA 4.847 4.847 4.749 0.098 RESID 604 (D): CA 52.989 52.989 52.648 0.341 RESID 604 (D): CB 40.805 40.805 42.470 -1.665 RESID 604 (D): H 8.756 8.756 8.029 0.727 RESID 611 (Q): N 118.441 118.441 120.147 -1.706 RESID 611 (Q): HA 4.395 4.395 4.706 -0.311 RESID 611 (Q): CA 57.887 57.887 55.840 2.047 RESID 611 (Q): CB 29.486 29.486 30.561 -1.075 RESID 611 (Q): H 8.153 8.153 8.276 -0.123 RESID 612 (E): N 123.091 123.091 124.687 -1.596 RESID 612 (E): HA 4.676 4.676 4.675 0.001 RESID 612 (E): C 174.635 174.635 175.445 -0.810 RESID 612 (E): CA 54.730 54.730 55.422 -0.692 RESID 612 (E): CB 35.671 35.671 31.937 3.734 RESID 612 (E): H 7.741 7.741 8.380 -0.639 RESID 613 (N): N 116.331 116.331 121.144 -4.813 RESID 613 (N): HA 6.169 6.169 5.934 0.235 RESID 613 (N): C 174.069 174.069 173.804 0.265 RESID 613 (N): CA 50.206 50.206 52.781 -2.575 RESID 613 (N): CB 42.024 42.024 41.959 0.065 RESID 613 (N): H 8.548 8.548 8.434 0.114 RESID 614 (F): N 116.925 116.925 122.329 -5.404 RESID 614 (F): HA 4.479 4.479 4.615 -0.136 RESID 614 (F): C 170.555 170.555 172.070 -1.515 RESID 614 (F): CA 56.790 56.790 56.252 0.538 RESID 614 (F): CB 40.697 40.697 41.579 -0.882 RESID 614 (F): H 8.598 8.598 8.868 -0.270 RESID 615 (F): N 115.300 115.300 113.625 1.675 RESID 615 (F): HA 5.791 5.791 5.260 0.531 RESID 615 (F): C 175.558 175.558 173.866 1.692 RESID 615 (F): CA 55.320 55.320 55.433 -0.113 RESID 615 (F): CB 43.092 43.092 42.432 0.660 RESID 615 (F): H 9.388 9.388 8.711 0.677 RESID 616 (I): N 119.503 119.503 119.350 0.153 RESID 616 (I): HA 4.714 4.714 5.151 -0.437 RESID 616 (I): C 173.969 173.969 174.908 -0.939 RESID 616 (I): CA 61.377 61.377 60.476 0.901 RESID 616 (I): CB 39.034 39.034 41.332 -2.298 RESID 616 (I): H 9.149 9.149 8.148 1.001 RESID 617 (A): N 129.111 129.111 129.411 -0.300 RESID 617 (A): HA 5.202 5.202 5.500 -0.298 RESID 617 (A): C 177.331 177.331 176.099 1.232 RESID 617 (A): CA 51.188 51.188 49.292 1.896 RESID 617 (A): CB 21.703 21.703 22.154 -0.451 RESID 617 (A): H 9.404 9.404 8.620 0.784 RESID 618 (L): N 121.556 121.556 120.884 0.672 RESID 618 (L): HA 5.166 5.166 4.831 0.335 RESID 618 (L): C 177.673 177.673 178.022 -0.349 RESID 618 (L): CA 54.179 54.179 54.482 -0.303 RESID 618 (L): CB 42.634 42.634 42.647 -0.013 RESID 618 (L): H 8.062 8.062 7.952 0.110 RESID 619 (G): N 110.294 110.294 111.447 -1.153 RESID 619 (G): C 171.055 171.055 173.655 -2.600 RESID 619 (G): CA 43.099 43.099 45.818 -2.719 RESID 619 (G): H 8.552 8.552 8.627 -0.075 RESID 620 (E): N 116.697 116.697 118.882 -2.185 RESID 620 (E): HA 4.305 4.305 4.573 -0.268 RESID 620 (E): CA 54.652 54.652 53.612 1.040 RESID 620 (E): CB 29.986 29.986 31.067 -1.081 RESID 620 (E): H 7.838 7.838 7.940 -0.102 RESID 621 (P): HA 4.591 4.591 4.657 -0.066 RESID 621 (P): C 175.934 175.934 176.101 -0.167 RESID 621 (P): CA 62.137 62.137 62.537 -0.400 RESID 621 (P): CB 33.017 33.017 32.053 0.964 RESID 622 (K): N 121.759 121.759 123.222 -1.463 RESID 622 (K): HA 4.661 4.661 4.778 -0.117 RESID 622 (K): CA 54.880 54.880 54.561 0.319 RESID 622 (K): CB 34.923 34.923 35.256 -0.333 RESID 622 (K): H 9.062 9.062 9.069 -0.007 RESID 623 (W): N 128.407 128.407 126.305 2.102 RESID 623 (W): HA 5.113 5.113 4.766 0.347 RESID 623 (W): CA 54.687 54.687 56.184 -1.497 RESID 623 (W): CB 30.678 30.678 29.724 0.954 RESID 623 (W): H 9.291 9.291 8.985 0.306 RESID 624 (M): N 125.886 125.886 126.694 -0.808 RESID 624 (M): HA 4.694 4.694 4.596 0.098 RESID 624 (M): CA 54.868 54.868 54.329 0.539 RESID 624 (M): CB 31.452 31.452 33.003 -1.551 RESID 624 (M): H 8.753 8.753 8.108 0.645 RESID 625 (E): N 119.478 119.478 124.567 -5.089 RESID 625 (E): HA 4.220 4.220 4.315 -0.095 RESID 625 (E): CA 56.041 56.041 56.151 -0.110 RESID 625 (E): CB 30.733 30.733 31.177 -0.444 RESID 625 (E): H 7.328 7.328 8.226 -0.898 RESID 626 (R): HA 3.962 3.962 4.092 -0.130 RESID 626 (R): C 176.645 176.645 176.342 0.303 RESID 626 (R): CA 56.462 56.462 56.143 0.319 RESID 626 (R): CB 30.638 30.638 29.373 1.265 RESID 627 (G): N 108.692 108.692 110.799 -2.107 RESID 627 (G): C 174.095 174.095 174.272 -0.177 RESID 627 (G): CA 45.483 45.483 45.359 0.124 RESID 627 (G): H 8.374 8.374 8.356 0.018 RESID 628 (I): N 118.767 118.767 119.457 -0.690 RESID 628 (I): HA 4.235 4.235 4.082 0.153 RESID 628 (I): C 176.136 176.136 174.820 1.316 RESID 628 (I): CA 60.878 60.878 62.224 -1.346 RESID 628 (I): CB 39.271 39.271 38.013 1.258 RESID 628 (I): H 7.798 7.798 8.220 -0.422 RESID 629 (S): N 119.432 119.432 123.936 -4.504 RESID 629 (S): HA 4.453 4.453 4.583 -0.130 RESID 629 (S): C 174.236 174.236 173.225 1.011 RESID 629 (S): CA 58.393 58.393 57.120 1.273 RESID 629 (S): CB 63.776 63.776 65.510 -1.734 RESID 629 (S): H 8.338 8.338 7.835 0.503 RESID 630 (E): N 123.280 123.280 122.002 1.278 RESID 630 (E): HA 4.349 4.349 4.424 -0.075 RESID 630 (E): C 176.323 176.323 176.511 -0.188 RESID 630 (E): CA 56.538 56.538 56.106 0.432 RESID 630 (E): CB 30.468 30.468 30.146 0.322 RESID 630 (E): H 8.411 8.411 8.508 -0.097 RESID 631 (V): N 121.838 121.838 126.019 -4.181 RESID 631 (V): HA 4.203 4.203 4.127 0.076 RESID 631 (V): C 176.411 176.411 176.671 -0.260 RESID 631 (V): CA 62.509 62.509 62.406 0.103 RESID 631 (V): CB 32.679 32.679 32.689 -0.010 RESID 631 (V): H 8.203 8.203 8.414 -0.211 RESID 632 (T): N 116.733 116.733 118.270 -1.537 RESID 632 (T): C 174.523 174.523 174.952 -0.429 RESID 632 (T): CA 61.638 61.638 63.528 -1.889 RESID 632 (T): CB 70.035 70.035 69.250 0.785 RESID 632 (T): H 8.286 8.286 8.458 -0.172 RESID 633 (D): N 121.548 121.548 121.176 0.372 RESID 633 (D): HA 4.610 4.610 4.722 -0.112 RESID 633 (D): C 175.472 175.472 175.281 0.191 RESID 633 (D): CA 54.370 54.370 53.938 0.432 RESID 633 (D): CB 40.856 40.856 41.016 -0.160 RESID 633 (D): H 8.355 8.355 7.969 0.386 RESID 634 (R): N 118.365 118.365 123.799 -5.434 RESID 634 (R): HA 4.420 4.420 4.481 -0.061 RESID 634 (R): C 175.259 175.259 175.033 0.226 RESID 634 (R): CA 55.504 55.504 54.788 0.716 RESID 634 (R): CB 31.159 31.159 30.941 0.218 RESID 634 (R): H 7.767 7.767 8.487 -0.720 RESID 635 (K): N 121.629 121.629 122.190 -0.561 RESID 635 (K): HA 4.328 4.328 4.327 0.001 RESID 635 (K): C 176.757 176.757 175.525 1.232 RESID 635 (K): CA 56.207 56.207 57.337 -1.130 RESID 635 (K): CB 32.705 32.705 31.955 0.750 RESID 635 (K): H 8.315 8.315 7.992 0.323 RESID 636 (L): N 124.700 124.700 126.399 -1.699 RESID 636 (L): HA 4.526 4.526 4.629 -0.103 RESID 636 (L): C 178.439 178.439 176.030 2.409 RESID 636 (L): CA 55.062 55.062 52.812 2.250 RESID 636 (L): CB 42.534 42.534 45.503 -2.969 RESID 636 (L): H 8.367 8.367 7.946 0.421 RESID 637 (T): N 114.124 114.124 116.780 -2.656 RESID 637 (T): HA 4.453 4.453 4.333 0.120 RESID 637 (T): C 175.386 175.386 176.304 -0.918 RESID 637 (T): CA 61.340 61.340 62.139 -0.799 RESID 637 (T): CB 70.821 70.821 69.811 1.010 RESID 637 (T): H 8.790 8.790 8.070 0.720 RESID 638 (V): N 120.499 120.499 122.800 -2.301 RESID 638 (V): HA 3.974 3.974 4.130 -0.156 RESID 638 (V): C 178.076 178.076 177.452 0.624 RESID 638 (V): CA 65.198 65.198 64.971 0.227 RESID 638 (V): CB 32.024 32.024 31.586 0.438 RESID 638 (V): H 8.434 8.434 8.587 -0.153 RESID 639 (E): N 120.927 120.927 120.220 0.707 RESID 639 (E): HA 4.177 4.177 4.061 0.116 RESID 639 (E): C 179.289 179.289 178.679 0.610 RESID 639 (E): CA 59.355 59.355 59.606 -0.251 RESID 639 (E): CB 29.356 29.356 29.293 0.063 RESID 639 (E): H 8.605 8.605 8.206 0.399 RESID 640 (E): N 121.569 121.569 118.863 2.706 RESID 640 (E): HA 4.087 4.087 4.225 -0.138 RESID 640 (E): C 179.220 179.220 179.273 -0.053 RESID 640 (E): CA 58.880 58.880 58.505 0.375 RESID 640 (E): CB 30.705 30.705 29.324 1.381 RESID 640 (E): H 8.030 8.030 7.921 0.109 RESID 641 (E): N 121.178 121.178 120.040 1.138 RESID 641 (E): HA 4.038 4.038 4.080 -0.042 RESID 641 (E): C 179.216 179.216 178.499 0.717 RESID 641 (E): CA 59.503 59.503 59.499 0.004 RESID 641 (E): CB 29.494 29.494 29.848 -0.354 RESID 641 (E): H 8.704 8.704 8.085 0.619 RESID 642 (E): N 120.728 120.728 117.474 3.254 RESID 642 (E): HA 4.193 4.193 4.290 -0.097 RESID 642 (E): C 178.111 178.111 178.589 -0.478 RESID 642 (E): CA 58.929 58.929 58.499 0.430 RESID 642 (E): CB 29.366 29.366 29.858 -0.492 RESID 642 (E): H 8.115 8.115 7.566 0.549 RESID 643 (A): N 121.287 121.287 123.107 -1.820 RESID 643 (A): HA 4.078 4.078 4.057 0.021 RESID 643 (A): C 180.406 180.406 179.745 0.661 RESID 643 (A): CA 54.985 54.985 55.167 -0.182 RESID 643 (A): CB 18.126 18.126 18.317 -0.191 RESID 643 (A): H 7.934 7.934 8.482 -0.548 RESID 644 (K): N 119.267 119.267 119.067 0.200 RESID 644 (K): HA 4.077 4.077 4.066 0.011 RESID 644 (K): C 177.962 177.962 178.619 -0.657 RESID 644 (K): CA 59.112 59.112 58.754 0.358 RESID 644 (K): CB 32.615 32.615 32.145 0.470 RESID 644 (K): H 7.976 7.976 8.123 -0.147 RESID 645 (R): N 119.852 119.852 120.213 -0.361 RESID 645 (R): HA 4.144 4.144 4.056 0.088 RESID 645 (R): C 179.120 179.120 178.797 0.323 RESID 645 (R): CA 59.061 59.061 59.714 -0.653 RESID 645 (R): CB 30.373 30.373 30.002 0.371 RESID 645 (R): H 7.858 7.858 7.454 0.404 RESID 646 (I): N 119.154 119.154 119.340 -0.186 RESID 646 (I): HA 3.852 3.852 3.710 0.142 RESID 646 (I): C 178.465 178.465 177.601 0.864 RESID 646 (I): CA 63.897 63.897 65.079 -1.182 RESID 646 (I): CB 38.099 38.099 37.825 0.274 RESID 646 (I): H 8.062 8.062 8.562 -0.500 RESID 647 (A): N 123.362 123.362 122.291 1.071 RESID 647 (A): HA 4.250 4.250 3.897 0.353 RESID 647 (A): C 179.661 179.661 179.493 0.168 RESID 647 (A): CA 54.612 54.612 55.142 -0.531 RESID 647 (A): CB 18.442 18.442 18.252 0.190 RESID 647 (A): H 7.982 7.982 8.122 -0.140 RESID 648 (E): N 116.558 116.558 116.703 -0.145 RESID 648 (E): HA 4.255 4.255 4.212 0.043 RESID 648 (E): C 178.120 178.120 178.411 -0.291 RESID 648 (E): CA 58.045 58.045 58.539 -0.494 RESID 648 (E): CB 29.968 29.968 29.514 0.454 RESID 648 (E): H 8.003 8.003 8.158 -0.155 RESID 649 (M): N 118.063 118.063 116.429 1.634 RESID 649 (M): HA 4.341 4.341 4.466 -0.125 RESID 649 (M): C 177.201 177.201 177.903 -0.702 RESID 649 (M): CA 57.171 57.171 56.883 0.288 RESID 649 (M): CB 32.859 32.859 33.487 -0.628 RESID 649 (M): H 7.891 7.891 7.335 0.556 RESID 650 (G): N 108.539 108.539 105.605 2.934 RESID 650 (G): C 171.582 171.582 173.600 -2.018 RESID 650 (G): CA 45.352 45.352 45.995 -0.643 RESID 650 (G): H 8.101 8.101 8.534 -0.433 RESID 651 (K): N 118.050 118.050 120.164 -2.114 RESID 651 (K): HA 3.474 3.474 4.208 -0.734 RESID 651 (K): CA 54.441 54.441 54.837 -0.396 RESID 651 (K): CB 31.510 31.510 31.878 -0.368 RESID 651 (K): H 6.851 6.851 7.887 -1.036 RESID 652 (P): HA 5.201 5.201 4.338 0.863 RESID 652 (P): C 176.376 176.376 175.983 0.393 RESID 652 (P): CA 62.151 62.151 62.412 -0.261 RESID 652 (P): CB 32.731 32.731 32.674 0.057 RESID 653 (V): N 111.326 111.326 113.210 -1.884 RESID 653 (V): HA 4.733 4.733 4.420 0.313 RESID 653 (V): C 175.388 175.388 174.824 0.564 RESID 653 (V): CA 59.019 59.019 59.305 -0.286 RESID 653 (V): CB 37.544 37.544 34.053 3.491 RESID 653 (V): H 8.045 8.045 8.091 -0.046 RESID 654 (L): N 120.185 120.185 120.632 -0.447 RESID 654 (L): HA 5.003 5.003 4.523 0.480 RESID 654 (L): C 178.278 178.278 177.616 0.662 RESID 654 (L): CA 54.433 54.433 54.746 -0.313 RESID 654 (L): CB 43.171 43.171 41.705 1.466 RESID 654 (L): H 8.688 8.688 8.391 0.297 RESID 655 (G): N 108.421 108.421 109.688 -1.267 RESID 655 (G): C 174.170 174.170 173.993 0.177 RESID 655 (G): CA 44.245 44.245 44.171 0.074 RESID 655 (G): H 8.834 8.834 8.114 0.720 RESID 656 (E): N 120.940 120.940 119.623 1.317 RESID 656 (E): HA 3.728 3.728 4.167 -0.439 RESID 656 (E): C 176.258 176.258 176.543 -0.285 RESID 656 (E): CA 59.290 59.290 58.407 0.883 RESID 656 (E): CB 30.295 30.295 30.040 0.255 RESID 656 (E): H 8.744 8.744 8.549 0.195 RESID 657 (H): N 112.244 112.244 111.372 0.872 RESID 657 (H): HA 5.674 5.674 4.973 0.701 RESID 657 (H): CA 51.066 51.066 52.670 -1.604 RESID 657 (H): CB 29.065 29.065 29.572 -0.507 RESID 657 (H): H 8.096 8.096 7.917 0.179 RESID 658 (P): HA 4.684 4.684 4.014 0.670 RESID 658 (P): C 174.343 174.343 174.819 -0.476 RESID 658 (P): CA 64.076 64.076 62.640 1.436 RESID 658 (P): CB 33.586 33.586 30.647 2.939 RESID 659 (K): N 120.271 120.271 117.434 2.837 RESID 659 (K): HA 5.418 5.418 5.055 0.363 RESID 659 (K): C 173.164 173.164 174.329 -1.165 RESID 659 (K): CA 55.458 55.458 55.299 0.159 RESID 659 (K): CB 35.868 35.868 36.532 -0.664 RESID 659 (K): H 7.689 7.689 7.215 0.474 RESID 660 (L): N 131.198 131.198 123.905 7.293 RESID 660 (L): HA 4.434 4.434 4.830 -0.396 RESID 660 (L): C 174.531 174.531 174.161 0.370 RESID 660 (L): CA 53.283 53.283 54.106 -0.823 RESID 660 (L): CB 44.075 44.075 46.234 -2.159 RESID 660 (L): H 8.955 8.955 8.562 0.393 RESID 661 (E): N 129.180 129.180 126.636 2.544 RESID 661 (E): HA 4.135 4.135 4.783 -0.648 RESID 661 (E): C 173.054 173.054 175.173 -2.119 RESID 661 (E): CA 55.017 55.017 55.813 -0.797 RESID 661 (E): CB 30.913 30.913 31.427 -0.514 RESID 661 (E): H 8.716 8.716 8.781 -0.065 RESID 662 (V): N 129.019 129.019 125.935 3.084 RESID 662 (V): HA 3.987 3.987 4.784 -0.797 RESID 662 (V): C 174.338 174.338 174.460 -0.122 RESID 662 (V): CA 60.341 60.341 60.568 -0.227 RESID 662 (V): CB 31.242 31.242 33.827 -2.585 RESID 662 (V): H 8.595 8.595 8.950 -0.355 RESID 663 (I): N 126.055 126.055 126.026 0.029 RESID 663 (I): HA 4.329 4.329 4.819 -0.490 RESID 663 (I): C 175.230 175.230 175.220 0.010 RESID 663 (I): CA 59.644 59.644 58.540 1.104 RESID 663 (I): CB 38.628 38.628 39.766 -1.138 RESID 663 (I): H 8.497 8.497 8.220 0.278 RESID 664 (I): N 127.054 127.054 128.195 -1.141 RESID 664 (I): HA 4.337 4.337 4.896 -0.559 RESID 664 (I): CA 61.068 61.068 60.780 0.288 RESID 664 (I): CB 38.990 38.990 38.747 0.243 RESID 664 (I): H 9.081 9.081 8.846 0.235 RESID 670 (F): HA 4.542 4.542 4.819 -0.277 RESID 670 (F): C 175.319 175.319 175.353 -0.034 RESID 670 (F): CA 57.841 57.841 57.478 0.363 RESID 670 (F): CB 39.670 39.670 40.986 -1.316 RESID 671 (K): N 123.906 123.906 125.686 -1.780 RESID 671 (K): HA 4.322 4.322 4.791 -0.469 RESID 671 (K): C 175.912 175.912 175.436 0.476 RESID 671 (K): CA 55.951 55.951 55.623 0.328 RESID 671 (K): CB 33.449 33.449 34.812 -1.363 RESID 671 (K): H 8.068 8.068 8.594 -0.526 RESID 672 (S): N 117.458 117.458 116.405 1.053 RESID 672 (S): HA 4.454 4.454 5.046 -0.592 RESID 672 (S): C 174.757 174.757 173.135 1.622 RESID 672 (S): CA 58.328 58.328 57.623 0.705 RESID 672 (S): CB 63.949 63.949 65.963 -2.014 RESID 672 (S): H 8.306 8.306 8.544 -0.238 RESID 673 (T): N 115.639 115.639 114.970 0.669 RESID 673 (T): HA 4.950 4.950 4.898 0.052 RESID 673 (T): C 174.420 174.420 172.517 1.903 RESID 673 (T): CA 61.652 61.652 61.675 -0.023 RESID 673 (T): CB 69.937 69.937 70.821 -0.884 RESID 673 (T): H 8.113 8.113 8.624 -0.511 RESID 674 (V): N 120.957 120.957 119.770 1.187 RESID 674 (V): HA 4.225 4.225 4.708 -0.483 RESID 674 (V): C 174.979 174.979 175.052 -0.073 RESID 674 (V): CA 62.169 62.169 61.613 0.556 RESID 674 (V): CB 32.937 32.937 33.825 -0.888 RESID 674 (V): H 8.087 8.087 8.441 -0.354 N HA C CA CB H RESID 530 (G): -0.231 ----- -1.593 0.320 ----- -0.369 RESID 531 (I): -0.374 0.189 2.387 -0.785 -1.129 0.343 RESID 532 (F): 0.366 -0.179 0.401 1.280 -1.180 0.762 RESID 533 (T): 2.871 0.101 -0.459 -1.083 -0.029 0.123 RESID 534 (F): 3.629 0.059 1.900 5.522 -0.746 0.272 RESID 535 (E): -0.643 0.039 ----- -0.712 0.994 1.788 RESID 536 (C): -1.583 -0.782 ----- -2.389 11.433 -0.201 RESID 537 (D): -6.111 0.097 ----- -0.086 0.693 -0.791 RESID 538 (T): 0.817 0.311 ----- -0.482 0.686 -0.392 RESID 539 (I): 2.556 -0.163 ----- 0.617 0.457 -0.087 RESID 540 (H): 0.903 -0.054 ----- -0.319 -1.914 0.102 RESID 541 (V): -2.654 0.164 -0.491 -0.313 1.602 0.224 RESID 542 (S): 1.843 -0.648 0.545 1.268 -1.727 0.019 RESID 543 (E): -0.236 -0.189 -2.534 -1.337 1.339 -0.333 RESID 544 (S): -6.141 0.071 -0.882 -2.525 0.850 0.033 RESID 545 (I): 1.770 -0.070 -2.667 0.107 0.856 -0.151 RESID 546 (G): 4.169 ----- -0.624 -0.383 ----- 0.238 RESID 547 (V): 2.818 -0.171 0.113 -0.386 -1.032 0.056 RESID 548 (M): 1.273 -0.167 -1.316 -0.645 0.489 0.355 RESID 549 (E): 2.121 -0.245 -0.050 0.768 -1.011 0.317 RESID 550 (V): 1.108 0.220 0.280 0.564 1.253 0.490 RESID 551 (K): -3.894 -0.015 -0.208 1.570 1.533 0.307 RESID 552 (V): -1.784 -0.536 -1.085 0.541 0.615 0.011 RESID 553 (L): -1.406 -0.194 -1.187 0.881 -1.901 -0.526 RESID 554 (R): 2.593 -1.298 0.573 -0.378 0.620 -0.381 RESID 555 (T): 2.378 0.288 -1.971 -1.121 1.110 0.745 RESID 556 (S): -6.603 -0.462 -0.528 2.764 ----- 0.017 RESID 557 (G): 0.077 ----- -1.264 1.516 ----- -0.111 RESID 558 (A): -0.730 0.238 -0.789 -2.873 0.998 0.487 RESID 559 (R): -6.244 -0.204 0.768 1.678 -1.320 -0.204 RESID 560 (G): 0.922 ----- -0.233 -0.289 ----- 0.564 RESID 561 (T): -1.964 0.477 0.636 -1.373 -1.024 0.307 RESID 562 (V): 2.737 -0.066 0.373 -0.613 0.411 0.133 RESID 563 (I): 0.192 0.305 1.714 -0.478 -2.059 -0.442 RESID 564 (V): 0.987 -0.218 ----- 0.326 0.804 0.541 RESID 565 (P): ----- -0.135 -0.915 -0.082 0.798 ----- RESID 566 (F): 0.092 0.099 0.500 0.917 0.728 -0.188 RESID 567 (R): -0.340 0.205 -0.019 0.221 -0.030 -0.372 RESID 568 (T): -6.494 0.597 0.821 -2.896 1.624 0.205 RESID 569 (V): -4.780 0.065 1.692 0.625 1.141 0.006 RESID 570 (E): -1.351 0.147 1.056 3.225 0.775 0.385 RESID 571 (G): 1.803 ----- 1.009 0.745 ----- -0.568 RESID 572 (T): 2.564 -0.199 3.929 2.490 0.701 0.858 RESID 573 (A): -3.359 0.034 0.637 -0.664 -2.149 1.083 RESID 574 (K): 1.494 0.195 -0.629 -1.648 1.082 0.758 RESID 575 (G): 5.209 ----- 2.301 -1.385 ----- 2.330 RESID 576 (G): 1.758 ----- 0.802 0.685 ----- 0.460 RESID 577 (G): -6.291 ----- -0.850 0.024 ----- -0.135 RESID 578 (E): 1.402 -0.119 -0.850 0.420 -2.458 -0.569 RESID 579 (D): -3.785 0.761 1.216 -0.918 0.475 0.861 RESID 580 (F): 5.055 0.018 0.005 1.230 -0.498 0.921 RESID 581 (E): 0.933 -0.429 -1.477 -0.286 -1.354 -0.253 RESID 582 (D): -0.659 -0.222 0.421 0.110 0.780 -0.319 RESID 583 (A): -3.191 0.400 -1.746 0.351 2.007 0.633 RESID 584 (Y): -2.114 -0.100 0.234 0.091 -0.561 0.214 RESID 585 (G): 0.099 ----- 0.113 0.604 ----- -0.017 RESID 586 (E): -0.112 0.106 -0.278 0.051 0.224 0.075 RESID 587 (L): 0.203 -0.112 -1.202 -0.321 0.766 0.237 RESID 588 (E): 1.633 0.494 -0.863 -1.930 1.359 -0.055 RESID 589 (F): 2.083 -0.124 0.514 -0.939 -3.147 0.263 RESID 590 (K): -0.695 ----- 1.120 1.161 -2.496 0.790 RESID 591 (N): 1.551 0.279 -0.302 0.187 1.544 -0.547 RESID 592 (D): 0.623 -0.131 -2.604 1.998 -0.445 1.010 RESID 593 (E): 1.634 0.491 1.475 0.116 3.606 -0.614 RESID 594 (T): 0.025 0.301 -0.196 -1.228 1.671 1.011 RESID 595 (V): 1.655 0.565 -0.373 0.700 1.518 0.213 RESID 596 (K): -1.101 0.008 0.559 -0.818 0.932 0.046 RESID 597 (T): -3.633 0.003 0.271 -0.508 0.029 -0.023 RESID 598 (I): -0.161 -0.135 0.122 0.754 0.984 0.222 RESID 599 (R): -0.195 0.029 0.501 -0.287 -0.220 -0.250 RESID 600 (V): -1.572 0.348 0.544 -0.632 0.562 -0.292 RESID 601 (K): 1.823 -0.088 -1.146 0.178 -0.445 0.849 RESID 602 (I): 1.753 0.041 0.795 -0.107 0.072 -0.081 RESID 603 (V): 3.391 -0.142 ----- 0.775 0.064 -0.299 RESID 604 (D): 3.993 0.098 ----- 0.341 -1.665 0.727 RESID 611 (Q): -1.706 -0.311 ----- 2.047 -1.075 -0.123 RESID 612 (E): -1.596 0.001 -0.810 -0.692 3.734 -0.639 RESID 613 (N): -4.813 0.235 0.265 -2.575 0.065 0.114 RESID 614 (F): -5.404 -0.136 -1.515 0.538 -0.882 -0.270 RESID 615 (F): 1.675 0.531 1.692 -0.113 0.660 0.677 RESID 616 (I): 0.153 -0.437 -0.939 0.901 -2.298 1.001 RESID 617 (A): -0.300 -0.298 1.232 1.896 -0.451 0.784 RESID 618 (L): 0.672 0.335 -0.349 -0.303 -0.013 0.110 RESID 619 (G): -1.153 ----- -2.600 -2.719 ----- -0.075 RESID 620 (E): -2.185 -0.268 ----- 1.040 -1.081 -0.102 RESID 621 (P): ----- -0.066 -0.167 -0.400 0.964 ----- RESID 622 (K): -1.463 -0.117 ----- 0.319 -0.333 -0.007 RESID 623 (W): 2.102 0.347 ----- -1.497 0.954 0.306 RESID 624 (M): -0.808 0.098 ----- 0.539 -1.551 0.645 RESID 625 (E): -5.089 -0.095 ----- -0.110 -0.444 -0.898 RESID 626 (R): ----- -0.130 0.303 0.319 1.265 ----- RESID 627 (G): -2.107 ----- -0.177 0.124 ----- 0.018 RESID 628 (I): -0.690 0.153 1.316 -1.346 1.258 -0.422 RESID 629 (S): -4.504 -0.130 1.011 1.273 -1.734 0.503 RESID 630 (E): 1.278 -0.075 -0.188 0.432 0.322 -0.097 RESID 631 (V): -4.181 0.076 -0.260 0.103 -0.010 -0.211 RESID 632 (T): -1.537 ----- -0.429 -1.889 0.785 -0.172 RESID 633 (D): 0.372 -0.112 0.191 0.432 -0.160 0.386 RESID 634 (R): -5.434 -0.061 0.226 0.716 0.218 -0.720 RESID 635 (K): -0.561 0.001 1.232 -1.130 0.750 0.323 RESID 636 (L): -1.699 -0.103 2.409 2.250 -2.969 0.421 RESID 637 (T): -2.656 0.120 -0.918 -0.799 1.010 0.720 RESID 638 (V): -2.301 -0.156 0.624 0.227 0.438 -0.153 RESID 639 (E): 0.707 0.116 0.610 -0.251 0.063 0.399 RESID 640 (E): 2.706 -0.138 -0.053 0.375 1.381 0.109 RESID 641 (E): 1.138 -0.042 0.717 0.004 -0.354 0.619 RESID 642 (E): 3.254 -0.097 -0.478 0.430 -0.492 0.549 RESID 643 (A): -1.820 0.021 0.661 -0.182 -0.191 -0.548 RESID 644 (K): 0.200 0.011 -0.657 0.358 0.470 -0.147 RESID 645 (R): -0.361 0.088 0.323 -0.653 0.371 0.404 RESID 646 (I): -0.186 0.142 0.864 -1.182 0.274 -0.500 RESID 647 (A): 1.071 0.353 0.168 -0.531 0.190 -0.140 RESID 648 (E): -0.145 0.043 -0.291 -0.494 0.454 -0.155 RESID 649 (M): 1.634 -0.125 -0.702 0.288 -0.628 0.556 RESID 650 (G): 2.934 ----- -2.018 -0.643 ----- -0.433 RESID 651 (K): -2.114 -0.734 ----- -0.396 -0.368 -1.036 RESID 652 (P): ----- 0.863 0.393 -0.261 0.057 ----- RESID 653 (V): -1.884 0.313 0.564 -0.286 3.491 -0.046 RESID 654 (L): -0.447 0.480 0.662 -0.313 1.466 0.297 RESID 655 (G): -1.267 ----- 0.177 0.074 ----- 0.720 RESID 656 (E): 1.317 -0.439 -0.285 0.883 0.255 0.195 RESID 657 (H): 0.872 0.701 ----- -1.604 -0.507 0.179 RESID 658 (P): ----- 0.670 -0.476 1.436 2.939 ----- RESID 659 (K): 2.837 0.363 -1.165 0.159 -0.664 0.474 RESID 660 (L): 7.293 -0.396 0.370 -0.823 -2.159 0.393 RESID 661 (E): 2.544 -0.648 -2.119 -0.797 -0.514 -0.065 RESID 662 (V): 3.084 -0.797 -0.122 -0.227 -2.585 -0.355 RESID 663 (I): 0.029 -0.490 0.010 1.104 -1.138 0.278 RESID 664 (I): -1.141 -0.559 ----- 0.288 0.243 0.235 RESID 670 (F): ----- -0.277 -0.034 0.363 -1.316 ----- RESID 671 (K): -1.780 -0.469 0.476 0.328 -1.363 -0.526 RESID 672 (S): 1.053 -0.592 1.622 0.705 -2.014 -0.238 RESID 673 (T): 0.669 0.052 1.903 -0.023 -0.884 -0.511 RESID 674 (V): 1.187 -0.483 -0.073 0.556 -0.888 -0.354 DATA CS_STAT_INFO N RMS: 2.632 ppm Count: 129 Average Difference: 0.195 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 146 Average Difference: 0.022 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 116 Average Difference: -0.019 +/- 1.120 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 135 Average Difference: -0.032 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.660 ppm Count: 121 Average Difference: -0.119 +/- 1.663 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 129 Average Difference: -0.128 +/- 0.511 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 529 (A): N 125.106 125.106 122.033 3.073 RESID 529 (A): HA 4.490 4.490 4.680 -0.190 RESID 529 (A): CA 53.394 53.394 50.433 2.961 RESID 529 (A): CB 19.131 19.131 20.079 -0.948 RESID 529 (A): H 8.245 8.245 7.418 0.827 RESID 530 (G): N 107.513 107.513 106.831 0.682 RESID 530 (G): C 171.617 171.617 173.506 -1.889 RESID 530 (G): CA 44.529 44.529 43.580 0.949 RESID 530 (G): H 7.365 7.365 8.140 -0.775 RESID 531 (I): N 121.275 121.275 119.871 1.404 RESID 531 (I): HA 4.672 4.672 4.702 -0.030 RESID 531 (I): C 177.630 177.630 175.222 2.408 RESID 531 (I): CA 60.320 60.320 60.806 -0.486 RESID 531 (I): CB 37.838 37.838 39.354 -1.516 RESID 531 (I): H 8.100 8.100 7.953 0.147 RESID 532 (F): N 126.918 126.918 125.822 1.096 RESID 532 (F): HA 5.333 5.333 5.431 -0.098 RESID 532 (F): C 175.636 175.636 175.208 0.428 RESID 532 (F): CA 57.659 57.659 56.525 1.134 RESID 532 (F): CB 41.159 41.159 42.408 -1.249 RESID 532 (F): H 8.857 8.857 8.253 0.604 RESID 533 (T): N 117.502 117.502 115.708 1.794 RESID 533 (T): HA 4.521 4.521 4.821 -0.300 RESID 533 (T): C 171.776 171.776 173.013 -1.237 RESID 533 (T): CA 60.237 60.237 60.761 -0.524 RESID 533 (T): CB 70.660 70.660 71.309 -0.649 RESID 533 (T): H 8.896 8.896 8.903 -0.007 RESID 534 (F): N 123.348 123.348 120.533 2.815 RESID 534 (F): HA 5.256 5.256 5.380 -0.124 RESID 534 (F): C 178.264 178.264 176.971 1.293 RESID 534 (F): CA 60.092 60.092 54.284 5.808 RESID 534 (F): CB 40.134 40.134 40.418 -0.284 RESID 534 (F): H 8.700 8.700 8.821 -0.121 RESID 535 (E): N 119.865 119.865 120.646 -0.781 RESID 535 (E): HA 4.183 4.183 4.103 0.080 RESID 535 (E): CA 59.084 59.084 59.749 -0.665 RESID 535 (E): CB 31.337 31.337 30.253 1.085 RESID 535 (E): H 10.409 10.409 8.769 1.640 RESID 536 (C): N 112.803 112.803 113.545 -0.742 RESID 536 (C): HA 4.034 4.034 4.417 -0.383 RESID 536 (C): CA 54.827 54.827 57.041 -2.215 RESID 536 (C): CB 42.197 42.197 31.202 10.995 RESID 536 (C): H 7.573 7.573 7.653 -0.080 RESID 537 (D): N 111.845 111.845 116.855 -5.010 RESID 537 (D): HA 4.854 4.854 5.120 -0.266 RESID 537 (D): CA 55.291 55.291 53.700 1.591 RESID 537 (D): CB 42.321 42.321 41.813 0.508 RESID 537 (D): H 7.842 7.842 8.563 -0.722 RESID 538 (T): N 116.258 116.258 115.654 0.604 RESID 538 (T): HA 5.499 5.499 4.961 0.538 RESID 538 (T): CA 61.435 61.435 61.936 -0.501 RESID 538 (T): CB 72.869 72.869 71.873 0.996 RESID 538 (T): H 7.267 7.267 7.585 -0.318 RESID 539 (I): N 124.508 124.508 122.231 2.277 RESID 539 (I): HA 4.598 4.598 4.629 -0.031 RESID 539 (I): CA 59.533 59.533 60.022 -0.488 RESID 539 (I): CB 42.799 42.799 41.827 0.972 RESID 539 (I): H 8.999 8.999 9.133 -0.134 RESID 540 (H): N 124.190 124.190 123.404 0.786 RESID 540 (H): HA 5.411 5.411 5.515 -0.104 RESID 540 (H): CA 54.368 54.368 54.673 -0.305 RESID 540 (H): CB 30.304 30.304 32.739 -2.436 RESID 540 (H): H 8.448 8.448 8.602 -0.154 RESID 541 (V): N 117.397 117.397 119.643 -2.246 RESID 541 (V): HA 4.675 4.675 4.700 -0.025 RESID 541 (V): C 173.626 173.626 173.690 -0.064 RESID 541 (V): CA 58.740 58.740 59.602 -0.862 RESID 541 (V): CB 36.067 36.067 34.970 1.097 RESID 541 (V): H 9.251 9.251 8.990 0.261 RESID 542 (S): N 116.666 116.666 115.607 1.059 RESID 542 (S): HA 4.462 4.462 4.856 -0.394 RESID 542 (S): C 176.302 176.302 175.463 0.839 RESID 542 (S): CA 57.219 57.219 56.263 0.956 RESID 542 (S): CB 63.946 63.946 65.080 -1.134 RESID 542 (S): H 8.264 8.264 8.367 -0.103 RESID 543 (E): N 125.811 125.811 126.837 -1.026 RESID 543 (E): HA 3.840 3.840 4.055 -0.215 RESID 543 (E): C 175.878 175.878 178.618 -2.740 RESID 543 (E): CA 58.136 58.136 59.206 -1.070 RESID 543 (E): CB 30.006 30.006 28.973 1.033 RESID 543 (E): H 8.699 8.699 9.048 -0.349 RESID 544 (S): N 108.983 108.983 114.736 -5.753 RESID 544 (S): HA 4.362 4.362 4.278 0.084 RESID 544 (S): C 175.049 175.049 176.022 -0.973 RESID 544 (S): CA 57.579 57.579 59.908 -2.329 RESID 544 (S): CB 63.680 63.680 62.782 0.898 RESID 544 (S): H 7.884 7.884 7.832 0.052 RESID 545 (I): N 121.625 121.625 120.066 1.559 RESID 545 (I): HA 3.970 3.970 3.894 0.076 RESID 545 (I): C 174.330 174.330 177.088 -2.758 RESID 545 (I): CA 63.143 63.143 62.969 0.174 RESID 545 (I): CB 39.126 39.126 38.050 1.076 RESID 545 (I): H 7.560 7.560 7.619 -0.059 RESID 546 (G): N 112.886 112.886 108.877 4.009 RESID 546 (G): C 172.439 172.439 172.785 -0.346 RESID 546 (G): CA 46.135 46.135 46.141 -0.006 RESID 546 (G): H 8.632 8.632 8.354 0.278 RESID 547 (V): N 125.744 125.744 120.984 4.760 RESID 547 (V): HA 4.495 4.495 4.658 -0.163 RESID 547 (V): C 175.111 175.111 174.084 1.027 RESID 547 (V): CA 61.410 61.410 60.554 0.856 RESID 547 (V): CB 33.597 33.597 34.309 -0.712 RESID 547 (V): H 7.926 7.926 7.765 0.161 RESID 548 (M): N 127.617 127.617 127.183 0.434 RESID 548 (M): HA 4.572 4.572 4.853 -0.281 RESID 548 (M): C 173.606 173.606 174.588 -0.982 RESID 548 (M): CA 54.344 54.344 54.689 -0.345 RESID 548 (M): CB 35.116 35.116 34.693 0.423 RESID 548 (M): H 9.067 9.067 9.031 0.036 RESID 549 (E): N 123.813 123.813 121.548 2.265 RESID 549 (E): HA 5.275 5.275 5.401 -0.126 RESID 549 (E): C 175.567 175.567 175.540 0.027 RESID 549 (E): CA 55.009 55.009 54.717 0.292 RESID 549 (E): CB 32.791 32.791 33.771 -0.980 RESID 549 (E): H 8.456 8.456 8.229 0.227 RESID 550 (V): N 120.851 120.851 124.370 -3.519 RESID 550 (V): HA 4.574 4.574 4.067 0.507 RESID 550 (V): C 174.302 174.302 174.298 0.004 RESID 550 (V): CA 59.507 59.507 60.876 -1.369 RESID 550 (V): CB 35.123 35.123 34.288 0.835 RESID 550 (V): H 8.906 8.906 8.898 0.008 RESID 551 (K): N 121.748 121.748 127.907 -6.159 RESID 551 (K): HA 4.705 4.705 4.756 -0.051 RESID 551 (K): C 175.710 175.710 175.400 0.310 RESID 551 (K): CA 56.476 56.476 55.293 1.183 RESID 551 (K): CB 34.874 34.874 33.493 1.381 RESID 551 (K): H 8.570 8.570 8.182 0.388 RESID 552 (V): N 121.485 121.485 124.816 -3.331 RESID 552 (V): HA 4.013 4.013 4.659 -0.646 RESID 552 (V): C 174.213 174.213 174.946 -0.733 RESID 552 (V): CA 62.624 62.624 61.791 0.833 RESID 552 (V): CB 33.168 33.168 32.848 0.320 RESID 552 (V): H 8.920 8.920 8.935 -0.015 RESID 553 (L): N 125.296 125.296 127.404 -2.108 RESID 553 (L): HA 4.882 4.882 5.159 -0.277 RESID 553 (L): C 174.656 174.656 175.902 -1.246 RESID 553 (L): CA 53.946 53.946 52.636 1.310 RESID 553 (L): CB 43.713 43.713 44.164 -0.451 RESID 553 (L): H 8.844 8.844 9.260 -0.416 RESID 554 (R): N 122.811 122.811 120.098 2.713 RESID 554 (R): HA 3.797 3.797 4.962 -1.165 RESID 554 (R): C 175.732 175.732 175.341 0.391 RESID 554 (R): CA 53.663 53.663 53.902 -0.239 RESID 554 (R): CB 33.848 33.848 33.102 0.746 RESID 554 (R): H 8.135 8.135 8.203 -0.068 RESID 555 (T): N 118.980 118.980 117.004 1.976 RESID 555 (T): HA 4.679 4.679 4.294 0.385 RESID 555 (T): C 174.418 174.418 176.457 -2.039 RESID 555 (T): CA 60.086 60.086 62.002 -1.916 RESID 555 (T): CB 71.330 71.330 70.049 1.281 RESID 555 (T): H 8.911 8.911 8.147 0.764 RESID 556 (S): N 112.158 112.158 119.125 -6.967 RESID 556 (S): HA 3.751 3.751 4.237 -0.486 RESID 556 (S): C 174.080 174.080 174.544 -0.464 RESID 556 (S): CA 62.080 62.080 59.033 3.047 RESID 556 (S): H 8.661 8.661 8.562 0.099 RESID 557 (G): N 108.479 108.479 107.186 1.293 RESID 557 (G): C 171.501 171.501 173.931 -2.430 RESID 557 (G): CA 45.598 45.598 44.509 1.089 RESID 557 (G): H 7.715 7.715 7.712 0.003 RESID 558 (A): N 121.977 121.977 124.046 -2.069 RESID 558 (A): HA 4.567 4.567 4.268 0.299 RESID 558 (A): C 176.241 176.241 176.637 -0.396 RESID 558 (A): CA 49.870 49.870 51.376 -1.506 RESID 558 (A): CB 19.889 19.889 17.495 2.393 RESID 558 (A): H 8.037 8.037 8.054 -0.017 RESID 559 (R): N 119.461 119.461 123.433 -3.972 RESID 559 (R): HA 4.445 4.445 4.445 0.000 RESID 559 (R): C 176.962 176.962 176.391 0.571 RESID 559 (R): CA 56.574 56.574 54.328 2.245 RESID 559 (R): CB 30.524 30.524 28.540 1.984 RESID 559 (R): H 8.056 8.056 8.342 -0.286 RESID 560 (G): N 114.916 114.916 113.556 1.360 RESID 560 (G): C 173.239 173.239 172.766 0.473 RESID 560 (G): CA 44.755 44.755 44.649 0.106 RESID 560 (G): H 9.305 9.305 8.122 1.183 RESID 561 (T): N 116.156 116.156 117.561 -1.405 RESID 561 (T): HA 5.802 5.802 5.463 0.339 RESID 561 (T): C 174.797 174.797 174.026 0.771 RESID 561 (T): CA 61.473 61.473 62.483 -1.010 RESID 561 (T): CB 69.910 69.910 71.065 -1.155 RESID 561 (T): H 8.751 8.751 8.380 0.371 RESID 562 (V): N 128.765 128.765 126.897 1.868 RESID 562 (V): HA 4.983 4.983 4.951 0.032 RESID 562 (V): C 174.086 174.086 173.910 0.176 RESID 562 (V): CA 60.297 60.297 61.468 -1.171 RESID 562 (V): CB 36.488 36.488 35.731 0.757 RESID 562 (V): H 9.577 9.577 9.519 0.058 RESID 563 (I): N 126.678 126.678 125.958 0.720 RESID 563 (I): HA 5.269 5.269 5.152 0.117 RESID 563 (I): C 175.626 175.626 174.142 1.484 RESID 563 (I): CA 58.481 58.481 59.100 -0.619 RESID 563 (I): CB 39.476 39.476 41.631 -2.155 RESID 563 (I): H 8.845 8.845 9.231 -0.386 RESID 564 (V): N 127.918 127.918 126.560 1.358 RESID 564 (V): HA 4.415 4.415 4.658 -0.243 RESID 564 (V): CA 59.018 59.018 58.946 0.072 RESID 564 (V): CB 34.655 34.655 34.579 0.076 RESID 564 (V): H 9.327 9.327 9.256 0.071 RESID 565 (P): HA 5.206 5.206 5.382 -0.176 RESID 565 (P): C 175.686 175.686 176.671 -0.985 RESID 565 (P): CA 62.115 62.115 62.161 -0.046 RESID 565 (P): CB 33.384 33.384 32.448 0.936 RESID 566 (F): N 115.589 115.589 115.388 0.201 RESID 566 (F): HA 5.837 5.837 5.674 0.163 RESID 566 (F): C 173.985 173.985 173.513 0.472 RESID 566 (F): CA 56.602 56.602 55.751 0.851 RESID 566 (F): CB 44.080 44.080 43.279 0.801 RESID 566 (F): H 8.494 8.494 8.706 -0.212 RESID 567 (R): N 115.601 115.601 115.774 -0.173 RESID 567 (R): HA 5.486 5.486 5.188 0.298 RESID 567 (R): C 175.280 175.280 175.189 0.091 RESID 567 (R): CA 55.483 55.483 55.243 0.240 RESID 567 (R): CB 33.484 33.484 33.444 0.040 RESID 567 (R): H 8.608 8.608 8.582 0.026 RESID 568 (T): N 111.816 111.816 118.030 -6.214 RESID 568 (T): HA 5.511 5.511 4.676 0.835 RESID 568 (T): C 175.407 175.407 174.762 0.645 RESID 568 (T): CA 60.831 60.831 63.975 -3.144 RESID 568 (T): CB 71.329 71.329 69.436 1.893 RESID 568 (T): H 8.488 8.488 8.297 0.191 RESID 569 (V): N 122.594 122.594 130.121 -7.527 RESID 569 (V): HA 4.484 4.484 4.296 0.188 RESID 569 (V): C 176.060 176.060 174.656 1.404 RESID 569 (V): CA 61.574 61.574 60.868 0.706 RESID 569 (V): CB 36.252 36.252 32.594 3.658 RESID 569 (V): H 9.386 9.386 9.451 -0.065 RESID 570 (E): N 125.308 125.308 128.018 -2.710 RESID 570 (E): HA 4.530 4.530 4.503 0.027 RESID 570 (E): C 176.554 176.554 175.755 0.799 RESID 570 (E): CA 58.796 58.796 55.733 3.063 RESID 570 (E): CB 30.491 30.491 29.982 0.509 RESID 570 (E): H 9.057 9.057 8.546 0.511 RESID 571 (G): N 112.019 112.019 111.199 0.820 RESID 571 (G): C 175.080 175.080 174.275 0.805 RESID 571 (G): CA 46.187 46.187 45.622 0.565 RESID 571 (G): H 7.712 7.712 8.332 -0.620 RESID 572 (T): N 119.895 119.895 117.117 2.778 RESID 572 (T): HA 4.365 4.365 4.571 -0.206 RESID 572 (T): C 176.824 176.824 172.917 3.907 RESID 572 (T): CA 63.722 63.722 60.984 2.738 RESID 572 (T): CB 69.515 69.515 69.441 0.074 RESID 572 (T): H 8.959 8.959 8.147 0.812 RESID 573 (A): N 125.682 125.682 128.691 -3.009 RESID 573 (A): HA 4.755 4.755 4.653 0.102 RESID 573 (A): C 176.378 176.378 176.256 0.122 RESID 573 (A): CA 51.093 51.093 50.719 0.374 RESID 573 (A): CB 19.157 19.157 21.702 -2.545 RESID 573 (A): H 9.537 9.537 8.150 1.387 RESID 574 (K): N 121.739 121.739 119.992 1.747 RESID 574 (K): HA 4.536 4.536 4.124 0.412 RESID 574 (K): C 176.900 176.900 177.326 -0.426 RESID 574 (K): CA 53.714 53.714 56.328 -2.614 RESID 574 (K): CB 34.079 34.079 32.513 1.567 RESID 574 (K): H 9.681 9.681 8.544 1.137 RESID 575 (G): N 112.121 112.121 105.527 6.594 RESID 575 (G): C 177.301 177.301 174.991 2.310 RESID 575 (G): CA 42.909 42.909 44.553 -1.644 RESID 575 (G): H 9.328 9.328 7.190 2.138 RESID 576 (G): N 111.344 111.344 109.519 1.825 RESID 576 (G): C 175.524 175.524 174.919 0.605 RESID 576 (G): CA 46.970 46.970 46.389 0.581 RESID 576 (G): H 9.250 9.250 8.585 0.665 RESID 577 (G): N 104.364 104.364 110.387 -6.023 RESID 577 (G): C 173.186 173.186 173.821 -0.635 RESID 577 (G): CA 44.785 44.785 44.790 -0.005 RESID 577 (G): H 7.980 7.980 8.193 -0.213 RESID 578 (E): N 121.636 121.636 119.388 2.248 RESID 578 (E): HA 4.221 4.221 4.263 -0.042 RESID 578 (E): C 175.506 175.506 176.752 -1.246 RESID 578 (E): CA 58.572 58.572 57.418 1.154 RESID 578 (E): CB 28.251 28.251 30.610 -2.359 RESID 578 (E): H 7.230 7.230 7.833 -0.603 RESID 579 (D): N 111.867 111.867 116.403 -4.536 RESID 579 (D): HA 5.384 5.384 4.467 0.917 RESID 579 (D): C 176.690 176.690 174.856 1.834 RESID 579 (D): CA 55.157 55.157 55.575 -0.418 RESID 579 (D): CB 42.846 42.846 41.867 0.979 RESID 579 (D): H 8.645 8.645 7.655 0.990 RESID 580 (F): N 116.532 116.532 111.559 4.973 RESID 580 (F): HA 4.996 4.996 4.737 0.259 RESID 580 (F): C 173.037 173.037 173.013 0.024 RESID 580 (F): CA 56.284 56.284 55.642 0.642 RESID 580 (F): CB 40.029 40.029 39.715 0.313 RESID 580 (F): H 7.630 7.630 6.810 0.820 RESID 581 (E): N 119.916 119.916 119.721 0.195 RESID 581 (E): HA 4.256 4.256 4.601 -0.345 RESID 581 (E): C 175.507 175.507 177.178 -1.671 RESID 581 (E): CA 55.237 55.237 55.906 -0.669 RESID 581 (E): CB 30.264 30.264 31.175 -0.911 RESID 581 (E): H 8.297 8.297 8.516 -0.219 RESID 582 (D): N 124.005 124.005 124.832 -0.827 RESID 582 (D): HA 4.473 4.473 4.739 -0.266 RESID 582 (D): C 175.392 175.392 175.133 0.259 RESID 582 (D): CA 55.604 55.604 54.878 0.726 RESID 582 (D): CB 41.622 41.622 39.719 1.903 RESID 582 (D): H 8.353 8.353 8.593 -0.240 RESID 583 (A): N 124.597 124.597 126.817 -2.220 RESID 583 (A): HA 4.913 4.913 4.395 0.518 RESID 583 (A): C 174.334 174.334 175.968 -1.634 RESID 583 (A): CA 51.847 51.847 51.549 0.298 RESID 583 (A): CB 22.199 22.199 19.555 2.643 RESID 583 (A): H 8.657 8.657 7.865 0.792 RESID 584 (Y): N 118.797 118.797 120.088 -1.291 RESID 584 (Y): HA 4.750 4.750 4.509 0.241 RESID 584 (Y): C 174.440 174.440 174.103 0.337 RESID 584 (Y): CA 55.517 55.517 55.910 -0.393 RESID 584 (Y): CB 40.191 40.191 40.378 -0.187 RESID 584 (Y): H 7.913 7.913 7.269 0.644 RESID 585 (G): N 107.684 107.684 107.616 0.068 RESID 585 (G): C 171.312 171.312 171.210 0.102 RESID 585 (G): CA 45.414 45.414 44.828 0.586 RESID 585 (G): H 7.101 7.101 7.067 0.034 RESID 586 (E): N 119.311 119.311 119.483 -0.172 RESID 586 (E): HA 4.858 4.858 4.892 -0.034 RESID 586 (E): C 175.356 175.356 175.697 -0.341 RESID 586 (E): CA 55.158 55.158 55.160 -0.002 RESID 586 (E): CB 33.022 33.022 32.900 0.122 RESID 586 (E): H 8.472 8.472 8.384 0.088 RESID 587 (L): N 124.179 124.179 124.058 0.121 RESID 587 (L): HA 4.603 4.603 4.756 -0.153 RESID 587 (L): C 175.087 175.087 175.798 -0.711 RESID 587 (L): CA 53.343 53.343 53.581 -0.238 RESID 587 (L): CB 44.581 44.581 44.790 -0.209 RESID 587 (L): H 8.963 8.963 8.666 0.297 RESID 588 (E): N 125.384 125.384 122.733 2.651 RESID 588 (E): HA 4.860 4.860 4.826 0.034 RESID 588 (E): C 174.493 174.493 175.509 -1.016 RESID 588 (E): CA 55.222 55.222 55.629 -0.407 RESID 588 (E): CB 31.439 31.439 30.926 0.513 RESID 588 (E): H 8.740 8.740 8.592 0.148 RESID 589 (F): N 127.941 127.941 123.509 4.432 RESID 589 (F): HA 4.750 4.750 4.910 -0.160 RESID 589 (F): C 175.073 175.073 174.458 0.615 RESID 589 (F): CA 56.483 56.483 57.359 -0.876 RESID 589 (F): CB 39.888 39.888 42.362 -2.474 RESID 589 (F): H 9.476 9.476 9.492 -0.016 RESID 590 (K): N 121.653 121.653 126.605 -4.952 RESID 590 (K): C 176.871 176.871 176.586 0.285 RESID 590 (K): CA 55.738 55.738 54.863 0.875 RESID 590 (K): CB 33.296 33.296 33.669 -0.373 RESID 590 (K): H 9.276 9.276 8.553 0.723 RESID 591 (N): N 120.637 120.637 126.517 -5.880 RESID 591 (N): HA 4.721 4.721 4.385 0.336 RESID 591 (N): C 176.269 176.269 175.632 0.637 RESID 591 (N): CA 56.270 56.270 56.906 -0.636 RESID 591 (N): CB 40.229 40.229 37.708 2.521 RESID 591 (N): H 8.354 8.354 8.732 -0.378 RESID 592 (D): N 118.670 118.670 122.458 -3.788 RESID 592 (D): HA 4.482 4.482 4.657 -0.175 RESID 592 (D): C 175.204 175.204 178.067 -2.863 RESID 592 (D): CA 57.692 57.692 55.605 2.087 RESID 592 (D): CB 40.237 40.237 41.216 -0.979 RESID 592 (D): H 9.453 9.453 8.298 1.155 RESID 593 (E): N 120.467 120.467 118.198 2.269 RESID 593 (E): HA 4.679 4.679 4.219 0.460 RESID 593 (E): C 178.504 178.504 177.139 1.365 RESID 593 (E): CA 57.324 57.324 57.117 0.207 RESID 593 (E): CB 31.216 31.216 28.808 2.409 RESID 593 (E): H 8.265 8.265 7.997 0.268 RESID 594 (T): N 111.250 111.250 113.377 -2.127 RESID 594 (T): HA 4.895 4.895 4.613 0.282 RESID 594 (T): C 173.546 173.546 174.527 -0.981 RESID 594 (T): CA 62.349 62.349 63.475 -1.126 RESID 594 (T): CB 70.566 70.566 68.964 1.602 RESID 594 (T): H 8.849 8.849 7.436 1.413 RESID 595 (V): N 119.885 119.885 122.561 -2.676 RESID 595 (V): HA 5.473 5.473 4.498 0.975 RESID 595 (V): C 174.332 174.332 174.823 -0.491 RESID 595 (V): CA 61.526 61.526 62.336 -0.810 RESID 595 (V): CB 35.050 35.050 31.531 3.519 RESID 595 (V): H 7.606 7.606 7.506 0.100 RESID 596 (K): N 125.638 125.638 128.734 -3.096 RESID 596 (K): HA 4.633 4.633 4.680 -0.047 RESID 596 (K): C 174.742 174.742 174.328 0.414 RESID 596 (K): CA 53.347 53.347 53.595 -0.248 RESID 596 (K): CB 37.385 37.385 36.334 1.051 RESID 596 (K): H 8.481 8.481 8.411 0.070 RESID 597 (T): N 110.601 110.601 112.710 -2.109 RESID 597 (T): HA 5.306 5.306 5.234 0.072 RESID 597 (T): C 173.730 173.730 173.277 0.453 RESID 597 (T): CA 60.180 60.180 60.525 -0.345 RESID 597 (T): CB 71.976 71.976 71.835 0.141 RESID 597 (T): H 7.941 7.941 8.054 -0.113 RESID 598 (I): N 122.366 122.366 123.125 -0.759 RESID 598 (I): HA 3.787 3.787 3.885 -0.098 RESID 598 (I): C 174.183 174.183 174.288 -0.105 RESID 598 (I): CA 60.706 60.706 59.977 0.729 RESID 598 (I): CB 41.595 41.595 40.234 1.361 RESID 598 (I): H 8.779 8.779 8.803 -0.023 RESID 599 (R): N 125.661 125.661 126.705 -1.044 RESID 599 (R): HA 5.421 5.421 5.320 0.101 RESID 599 (R): C 175.780 175.780 175.371 0.409 RESID 599 (R): CA 54.413 54.413 54.895 -0.482 RESID 599 (R): CB 32.629 32.629 32.495 0.134 RESID 599 (R): H 8.086 8.086 8.446 -0.360 RESID 600 (V): N 121.446 121.446 125.175 -3.729 RESID 600 (V): HA 4.686 4.686 4.362 0.324 RESID 600 (V): C 174.641 174.641 174.771 -0.130 RESID 600 (V): CA 60.556 60.556 61.077 -0.521 RESID 600 (V): CB 36.179 36.179 34.279 1.900 RESID 600 (V): H 8.438 8.438 9.008 -0.570 RESID 601 (K): N 129.467 129.467 127.731 1.736 RESID 601 (K): HA 4.594 4.594 4.554 0.040 RESID 601 (K): C 174.488 174.488 175.829 -1.341 RESID 601 (K): CA 56.530 56.530 57.138 -0.608 RESID 601 (K): CB 33.186 33.186 33.105 0.081 RESID 601 (K): H 9.522 9.522 8.757 0.765 RESID 602 (I): N 128.157 128.157 124.169 3.988 RESID 602 (I): HA 4.307 4.307 4.322 -0.015 RESID 602 (I): C 176.545 176.545 175.091 1.454 RESID 602 (I): CA 58.680 58.680 58.355 0.325 RESID 602 (I): CB 37.293 37.293 37.630 -0.337 RESID 602 (I): H 8.358 8.358 8.510 -0.152 RESID 603 (V): N 130.657 130.657 125.945 4.712 RESID 603 (V): HA 3.880 3.880 4.106 -0.226 RESID 603 (V): CA 63.148 63.148 61.703 1.445 RESID 603 (V): CB 32.598 32.598 33.058 -0.460 RESID 603 (V): H 7.872 7.872 7.752 0.120 RESID 604 (D): N 128.412 128.412 127.206 1.206 RESID 604 (D): HA 4.847 4.847 4.608 0.239 RESID 604 (D): CA 52.989 52.989 54.397 -1.408 RESID 604 (D): CB 40.805 40.805 40.743 0.062 RESID 604 (D): H 8.756 8.756 8.468 0.288 RESID 611 (Q): N 118.441 118.441 121.901 -3.460 RESID 611 (Q): HA 4.395 4.395 4.124 0.271 RESID 611 (Q): CA 57.887 57.887 56.692 1.195 RESID 611 (Q): CB 29.486 29.486 29.184 0.302 RESID 611 (Q): H 8.153 8.153 8.431 -0.278 RESID 612 (E): N 123.091 123.091 126.305 -3.214 RESID 612 (E): HA 4.676 4.676 4.690 -0.014 RESID 612 (E): C 174.635 174.635 174.316 0.319 RESID 612 (E): CA 54.730 54.730 54.645 0.085 RESID 612 (E): CB 35.671 35.671 33.679 1.992 RESID 612 (E): H 7.741 7.741 8.694 -0.953 RESID 613 (N): N 116.331 116.331 121.546 -5.215 RESID 613 (N): HA 6.169 6.169 5.782 0.387 RESID 613 (N): C 174.069 174.069 173.447 0.622 RESID 613 (N): CA 50.206 50.206 52.539 -2.333 RESID 613 (N): CB 42.024 42.024 41.129 0.895 RESID 613 (N): H 8.548 8.548 8.750 -0.202 RESID 614 (F): N 116.925 116.925 122.394 -5.469 RESID 614 (F): HA 4.479 4.479 4.568 -0.089 RESID 614 (F): C 170.555 170.555 172.186 -1.631 RESID 614 (F): CA 56.790 56.790 55.817 0.973 RESID 614 (F): CB 40.697 40.697 41.682 -0.985 RESID 614 (F): H 8.598 8.598 9.006 -0.408 RESID 615 (F): N 115.300 115.300 114.932 0.368 RESID 615 (F): HA 5.791 5.791 5.261 0.530 RESID 615 (F): C 175.558 175.558 174.210 1.348 RESID 615 (F): CA 55.320 55.320 55.105 0.215 RESID 615 (F): CB 43.092 43.092 42.559 0.534 RESID 615 (F): H 9.388 9.388 8.678 0.710 RESID 616 (I): N 119.503 119.503 119.656 -0.153 RESID 616 (I): HA 4.714 4.714 5.096 -0.382 RESID 616 (I): C 173.969 173.969 174.765 -0.796 RESID 616 (I): CA 61.377 61.377 60.557 0.820 RESID 616 (I): CB 39.034 39.034 41.251 -2.217 RESID 616 (I): H 9.149 9.149 8.170 0.979 RESID 617 (A): N 129.111 129.111 129.826 -0.715 RESID 617 (A): HA 5.202 5.202 5.345 -0.143 RESID 617 (A): C 177.331 177.331 176.349 0.982 RESID 617 (A): CA 51.188 51.188 49.685 1.503 RESID 617 (A): CB 21.703 21.703 22.012 -0.309 RESID 617 (A): H 9.404 9.404 8.393 1.011 RESID 618 (L): N 121.556 121.556 120.936 0.620 RESID 618 (L): HA 5.166 5.166 4.792 0.374 RESID 618 (L): C 177.673 177.673 178.382 -0.709 RESID 618 (L): CA 54.179 54.179 53.892 0.287 RESID 618 (L): CB 42.634 42.634 41.157 1.477 RESID 618 (L): H 8.062 8.062 7.936 0.126 RESID 619 (G): N 110.294 110.294 110.619 -0.325 RESID 619 (G): C 171.055 171.055 173.467 -2.412 RESID 619 (G): CA 43.099 43.099 45.939 -2.840 RESID 619 (G): H 8.552 8.552 8.672 -0.120 RESID 620 (E): N 116.697 116.697 117.682 -0.985 RESID 620 (E): HA 4.305 4.305 4.644 -0.339 RESID 620 (E): CA 54.652 54.652 53.164 1.488 RESID 620 (E): CB 29.986 29.986 31.339 -1.353 RESID 620 (E): H 7.838 7.838 7.982 -0.144 RESID 621 (P): HA 4.591 4.591 4.589 0.002 RESID 621 (P): C 175.934 175.934 175.879 0.055 RESID 621 (P): CA 62.137 62.137 62.468 -0.330 RESID 621 (P): CB 33.017 33.017 32.467 0.550 RESID 622 (K): N 121.759 121.759 120.373 1.386 RESID 622 (K): HA 4.661 4.661 4.773 -0.112 RESID 622 (K): CA 54.880 54.880 55.076 -0.196 RESID 622 (K): CB 34.923 34.923 36.976 -2.053 RESID 622 (K): H 9.062 9.062 9.004 0.058 RESID 623 (W): N 128.407 128.407 125.863 2.544 RESID 623 (W): HA 5.113 5.113 4.748 0.365 RESID 623 (W): CA 54.687 54.687 56.090 -1.403 RESID 623 (W): CB 30.678 30.678 29.678 1.000 RESID 623 (W): H 9.291 9.291 8.877 0.414 RESID 624 (M): N 125.886 125.886 126.699 -0.813 RESID 624 (M): HA 4.694 4.694 4.601 0.093 RESID 624 (M): CA 54.868 54.868 54.379 0.489 RESID 624 (M): CB 31.452 31.452 33.083 -1.631 RESID 624 (M): H 8.753 8.753 8.092 0.661 RESID 625 (E): N 119.478 119.478 122.980 -3.502 RESID 625 (E): HA 4.220 4.220 4.318 -0.098 RESID 625 (E): CA 56.041 56.041 56.356 -0.315 RESID 625 (E): CB 30.733 30.733 30.457 0.276 RESID 625 (E): H 7.328 7.328 8.158 -0.830 RESID 626 (R): HA 3.962 3.962 4.193 -0.231 RESID 626 (R): C 176.645 176.645 175.212 1.433 RESID 626 (R): CA 56.462 56.462 56.384 0.078 RESID 626 (R): CB 30.638 30.638 29.965 0.673 RESID 627 (G): N 108.692 108.692 109.401 -0.709 RESID 627 (G): C 174.095 174.095 174.271 -0.176 RESID 627 (G): CA 45.483 45.483 44.776 0.707 RESID 627 (G): H 8.374 8.374 8.281 0.093 RESID 628 (I): N 118.767 118.767 120.248 -1.481 RESID 628 (I): HA 4.235 4.235 4.010 0.226 RESID 628 (I): C 176.136 176.136 175.947 0.189 RESID 628 (I): CA 60.878 60.878 61.884 -1.006 RESID 628 (I): CB 39.271 39.271 38.542 0.729 RESID 628 (I): H 7.798 7.798 8.284 -0.486 RESID 629 (S): N 119.432 119.432 119.484 -0.052 RESID 629 (S): HA 4.453 4.453 4.140 0.313 RESID 629 (S): C 174.236 174.236 174.094 0.142 RESID 629 (S): CA 58.393 58.393 59.258 -0.864 RESID 629 (S): CB 63.776 63.776 62.349 1.427 RESID 629 (S): H 8.338 8.338 8.836 -0.498 RESID 630 (E): N 123.280 123.280 120.993 2.287 RESID 630 (E): HA 4.349 4.349 4.272 0.077 RESID 630 (E): C 176.323 176.323 176.587 -0.264 RESID 630 (E): CA 56.538 56.538 57.231 -0.693 RESID 630 (E): CB 30.468 30.468 30.467 0.001 RESID 630 (E): H 8.411 8.411 7.476 0.935 RESID 631 (V): N 121.838 121.838 119.440 2.398 RESID 631 (V): HA 4.203 4.203 3.798 0.405 RESID 631 (V): C 176.411 176.411 176.223 0.188 RESID 631 (V): CA 62.509 62.509 63.204 -0.695 RESID 631 (V): CB 32.679 32.679 31.118 1.561 RESID 631 (V): H 8.203 8.203 8.628 -0.425 RESID 632 (T): N 116.733 116.733 112.439 4.294 RESID 632 (T): C 174.523 174.523 174.771 -0.248 RESID 632 (T): CA 61.638 61.638 63.788 -2.150 RESID 632 (T): CB 70.035 70.035 69.014 1.021 RESID 632 (T): H 8.286 8.286 8.371 -0.085 RESID 633 (D): N 121.548 121.548 121.316 0.232 RESID 633 (D): HA 4.610 4.610 4.641 -0.031 RESID 633 (D): C 175.472 175.472 176.257 -0.785 RESID 633 (D): CA 54.370 54.370 53.445 0.925 RESID 633 (D): CB 40.856 40.856 40.575 0.281 RESID 633 (D): H 8.355 8.355 8.221 0.134 RESID 634 (R): N 118.365 118.365 121.179 -2.814 RESID 634 (R): HA 4.420 4.420 4.287 0.133 RESID 634 (R): C 175.259 175.259 175.284 -0.025 RESID 634 (R): CA 55.504 55.504 55.540 -0.036 RESID 634 (R): CB 31.159 31.159 28.816 2.344 RESID 634 (R): H 7.767 7.767 7.379 0.388 RESID 635 (K): N 121.629 121.629 123.263 -1.634 RESID 635 (K): HA 4.328 4.328 4.170 0.158 RESID 635 (K): C 176.757 176.757 175.741 1.016 RESID 635 (K): CA 56.207 56.207 56.578 -0.371 RESID 635 (K): CB 32.705 32.705 32.525 0.180 RESID 635 (K): H 8.315 8.315 7.861 0.454 RESID 636 (L): N 124.700 124.700 123.313 1.387 RESID 636 (L): HA 4.526 4.526 4.523 0.003 RESID 636 (L): C 178.439 178.439 176.285 2.154 RESID 636 (L): CA 55.062 55.062 52.383 2.679 RESID 636 (L): CB 42.534 42.534 45.363 -2.829 RESID 636 (L): H 8.367 8.367 7.974 0.393 RESID 637 (T): N 114.124 114.124 114.852 -0.728 RESID 637 (T): HA 4.453 4.453 4.318 0.135 RESID 637 (T): C 175.386 175.386 176.151 -0.765 RESID 637 (T): CA 61.340 61.340 61.796 -0.456 RESID 637 (T): CB 70.821 70.821 70.121 0.701 RESID 637 (T): H 8.790 8.790 8.548 0.242 RESID 638 (V): N 120.499 120.499 121.263 -0.764 RESID 638 (V): HA 3.974 3.974 4.312 -0.338 RESID 638 (V): C 178.076 178.076 177.174 0.902 RESID 638 (V): CA 65.198 65.198 64.873 0.325 RESID 638 (V): CB 32.024 32.024 31.919 0.105 RESID 638 (V): H 8.434 8.434 8.489 -0.055 RESID 639 (E): N 120.927 120.927 120.487 0.440 RESID 639 (E): HA 4.177 4.177 4.058 0.119 RESID 639 (E): C 179.289 179.289 178.672 0.617 RESID 639 (E): CA 59.355 59.355 60.065 -0.710 RESID 639 (E): CB 29.356 29.356 28.756 0.600 RESID 639 (E): H 8.605 8.605 8.543 0.062 RESID 640 (E): N 121.569 121.569 119.046 2.523 RESID 640 (E): HA 4.087 4.087 4.145 -0.058 RESID 640 (E): C 179.220 179.220 178.830 0.390 RESID 640 (E): CA 58.880 58.880 58.978 -0.098 RESID 640 (E): CB 30.705 30.705 29.183 1.522 RESID 640 (E): H 8.030 8.030 8.548 -0.518 RESID 641 (E): N 121.178 121.178 118.931 2.247 RESID 641 (E): HA 4.038 4.038 3.915 0.123 RESID 641 (E): C 179.216 179.216 178.342 0.874 RESID 641 (E): CA 59.503 59.503 59.995 -0.492 RESID 641 (E): CB 29.494 29.494 29.840 -0.346 RESID 641 (E): H 8.704 8.704 8.147 0.557 RESID 642 (E): N 120.728 120.728 118.391 2.337 RESID 642 (E): HA 4.193 4.193 4.206 -0.013 RESID 642 (E): C 178.111 178.111 178.685 -0.574 RESID 642 (E): CA 58.929 58.929 59.078 -0.149 RESID 642 (E): CB 29.366 29.366 29.333 0.033 RESID 642 (E): H 8.115 8.115 7.766 0.349 RESID 643 (A): N 121.287 121.287 122.990 -1.703 RESID 643 (A): HA 4.078 4.078 4.067 0.011 RESID 643 (A): C 180.406 180.406 179.679 0.727 RESID 643 (A): CA 54.985 54.985 55.239 -0.254 RESID 643 (A): CB 18.126 18.126 18.274 -0.148 RESID 643 (A): H 7.934 7.934 8.245 -0.311 RESID 644 (K): N 119.267 119.267 119.158 0.109 RESID 644 (K): HA 4.077 4.077 4.085 -0.008 RESID 644 (K): C 177.962 177.962 178.665 -0.703 RESID 644 (K): CA 59.112 59.112 58.680 0.432 RESID 644 (K): CB 32.615 32.615 32.043 0.572 RESID 644 (K): H 7.976 7.976 7.745 0.232 RESID 645 (R): N 119.852 119.852 120.023 -0.171 RESID 645 (R): HA 4.144 4.144 4.004 0.140 RESID 645 (R): C 179.120 179.120 178.693 0.427 RESID 645 (R): CA 59.061 59.061 59.774 -0.713 RESID 645 (R): CB 30.373 30.373 30.112 0.261 RESID 645 (R): H 7.858 7.858 7.494 0.364 RESID 646 (I): N 119.154 119.154 118.859 0.295 RESID 646 (I): HA 3.852 3.852 3.681 0.171 RESID 646 (I): C 178.465 178.465 177.733 0.732 RESID 646 (I): CA 63.897 63.897 65.506 -1.609 RESID 646 (I): CB 38.099 38.099 37.894 0.205 RESID 646 (I): H 8.062 8.062 8.537 -0.475 RESID 647 (A): N 123.362 123.362 122.042 1.320 RESID 647 (A): HA 4.250 4.250 4.176 0.074 RESID 647 (A): C 179.661 179.661 179.452 0.209 RESID 647 (A): CA 54.612 54.612 55.337 -0.725 RESID 647 (A): CB 18.442 18.442 18.373 0.068 RESID 647 (A): H 7.982 7.982 7.920 0.062 RESID 648 (E): N 116.558 116.558 115.904 0.654 RESID 648 (E): HA 4.255 4.255 4.331 -0.076 RESID 648 (E): C 178.120 178.120 179.017 -0.897 RESID 648 (E): CA 58.045 58.045 57.531 0.514 RESID 648 (E): CB 29.968 29.968 29.420 0.548 RESID 648 (E): H 8.003 8.003 8.170 -0.167 RESID 649 (M): N 118.063 118.063 117.701 0.362 RESID 649 (M): HA 4.341 4.341 4.345 -0.004 RESID 649 (M): C 177.201 177.201 177.991 -0.790 RESID 649 (M): CA 57.171 57.171 57.636 -0.465 RESID 649 (M): CB 32.859 32.859 33.447 -0.588 RESID 649 (M): H 7.891 7.891 7.517 0.374 RESID 650 (G): N 108.539 108.539 105.753 2.786 RESID 650 (G): C 171.582 171.582 173.978 -2.396 RESID 650 (G): CA 45.352 45.352 45.466 -0.114 RESID 650 (G): H 8.101 8.101 7.973 0.128 RESID 651 (K): N 118.050 118.050 120.124 -2.074 RESID 651 (K): HA 3.474 3.474 4.232 -0.758 RESID 651 (K): CA 54.441 54.441 55.442 -1.001 RESID 651 (K): CB 31.510 31.510 32.047 -0.537 RESID 651 (K): H 6.851 6.851 7.955 -1.104 RESID 652 (P): HA 5.201 5.201 4.303 0.898 RESID 652 (P): C 176.376 176.376 175.618 0.758 RESID 652 (P): CA 62.151 62.151 62.462 -0.311 RESID 652 (P): CB 32.731 32.731 32.654 0.077 RESID 653 (V): N 111.326 111.326 113.903 -2.577 RESID 653 (V): HA 4.733 4.733 4.499 0.234 RESID 653 (V): C 175.388 175.388 175.038 0.350 RESID 653 (V): CA 59.019 59.019 59.430 -0.411 RESID 653 (V): CB 37.544 37.544 34.252 3.292 RESID 653 (V): H 8.045 8.045 8.088 -0.043 RESID 654 (L): N 120.185 120.185 120.550 -0.365 RESID 654 (L): HA 5.003 5.003 4.746 0.257 RESID 654 (L): C 178.278 178.278 177.624 0.654 RESID 654 (L): CA 54.433 54.433 54.901 -0.468 RESID 654 (L): CB 43.171 43.171 42.352 0.819 RESID 654 (L): H 8.688 8.688 8.367 0.321 RESID 655 (G): N 108.421 108.421 108.522 -0.101 RESID 655 (G): C 174.170 174.170 174.027 0.143 RESID 655 (G): CA 44.245 44.245 44.718 -0.473 RESID 655 (G): H 8.834 8.834 8.247 0.587 RESID 656 (E): N 120.940 120.940 119.619 1.321 RESID 656 (E): HA 3.728 3.728 4.059 -0.331 RESID 656 (E): C 176.258 176.258 175.880 0.378 RESID 656 (E): CA 59.290 59.290 57.833 1.457 RESID 656 (E): CB 30.295 30.295 29.731 0.564 RESID 656 (E): H 8.744 8.744 8.431 0.313 RESID 657 (H): N 112.244 112.244 116.086 -3.842 RESID 657 (H): HA 5.674 5.674 4.949 0.725 RESID 657 (H): CA 51.066 51.066 53.209 -2.143 RESID 657 (H): CB 29.065 29.065 30.519 -1.454 RESID 657 (H): H 8.096 8.096 7.959 0.137 RESID 658 (P): HA 4.684 4.684 4.106 0.578 RESID 658 (P): C 174.343 174.343 174.750 -0.407 RESID 658 (P): CA 64.076 64.076 62.727 1.349 RESID 658 (P): CB 33.586 33.586 30.533 3.053 RESID 659 (K): N 120.271 120.271 116.861 3.410 RESID 659 (K): HA 5.418 5.418 4.933 0.485 RESID 659 (K): C 173.164 173.164 174.215 -1.051 RESID 659 (K): CA 55.458 55.458 55.438 0.020 RESID 659 (K): CB 35.868 35.868 36.414 -0.546 RESID 659 (K): H 7.689 7.689 7.125 0.564 RESID 660 (L): N 131.198 131.198 125.162 6.036 RESID 660 (L): HA 4.434 4.434 4.927 -0.493 RESID 660 (L): C 174.531 174.531 174.373 0.158 RESID 660 (L): CA 53.283 53.283 53.612 -0.329 RESID 660 (L): CB 44.075 44.075 45.610 -1.535 RESID 660 (L): H 8.955 8.955 8.800 0.155 RESID 661 (E): N 129.180 129.180 126.326 2.854 RESID 661 (E): HA 4.135 4.135 4.513 -0.378 RESID 661 (E): C 173.054 173.054 175.079 -2.025 RESID 661 (E): CA 55.017 55.017 55.839 -0.822 RESID 661 (E): CB 30.913 30.913 30.848 0.065 RESID 661 (E): H 8.716 8.716 8.182 0.534 RESID 662 (V): N 129.019 129.019 126.299 2.720 RESID 662 (V): HA 3.987 3.987 4.782 -0.795 RESID 662 (V): C 174.338 174.338 174.561 -0.223 RESID 662 (V): CA 60.341 60.341 59.399 0.942 RESID 662 (V): CB 31.242 31.242 32.961 -1.719 RESID 662 (V): H 8.595 8.595 9.058 -0.463 RESID 663 (I): N 126.055 126.055 126.667 -0.612 RESID 663 (I): HA 4.329 4.329 4.752 -0.423 RESID 663 (I): C 175.230 175.230 175.386 -0.156 RESID 663 (I): CA 59.644 59.644 58.772 0.872 RESID 663 (I): CB 38.628 38.628 40.234 -1.606 RESID 663 (I): H 8.497 8.497 8.182 0.315 RESID 664 (I): N 127.054 127.054 128.045 -0.991 RESID 664 (I): HA 4.337 4.337 4.655 -0.318 RESID 664 (I): CA 61.068 61.068 61.054 0.014 RESID 664 (I): CB 38.990 38.990 37.200 1.790 RESID 664 (I): H 9.081 9.081 8.709 0.372 RESID 670 (F): HA 4.542 4.542 4.796 -0.254 RESID 670 (F): C 175.319 175.319 174.137 1.182 RESID 670 (F): CA 57.841 57.841 58.081 -0.240 RESID 670 (F): CB 39.670 39.670 40.672 -1.002 RESID 671 (K): N 123.906 123.906 124.899 -0.993 RESID 671 (K): HA 4.322 4.322 4.513 -0.191 RESID 671 (K): C 175.912 175.912 173.976 1.936 RESID 671 (K): CA 55.951 55.951 54.907 1.044 RESID 671 (K): CB 33.449 33.449 35.026 -1.577 RESID 671 (K): H 8.068 8.068 7.868 0.200 RESID 672 (S): N 117.458 117.458 115.145 2.313 RESID 672 (S): HA 4.454 4.454 4.554 -0.100 RESID 672 (S): C 174.757 174.757 173.325 1.432 RESID 672 (S): CA 58.328 58.328 57.420 0.908 RESID 672 (S): CB 63.949 63.949 65.001 -1.052 RESID 672 (S): H 8.306 8.306 8.065 0.241 RESID 673 (T): N 115.639 115.639 112.838 2.801 RESID 673 (T): HA 4.950 4.950 4.996 -0.046 RESID 673 (T): C 174.420 174.420 172.851 1.569 RESID 673 (T): CA 61.652 61.652 61.010 0.642 RESID 673 (T): CB 69.937 69.937 70.001 -0.064 RESID 673 (T): H 8.113 8.113 8.433 -0.320 RESID 674 (V): N 120.957 120.957 120.582 0.375 RESID 674 (V): HA 4.225 4.225 4.474 -0.249 RESID 674 (V): C 174.979 174.979 174.523 0.456 RESID 674 (V): CA 62.169 62.169 61.472 0.696 RESID 674 (V): CB 32.937 32.937 33.856 -0.919 RESID 674 (V): H 8.087 8.087 8.941 -0.854 N HA C CA CB H RESID 530 (G): 0.682 ----- -1.889 0.949 ----- -0.775 RESID 531 (I): 1.404 -0.030 2.408 -0.486 -1.516 0.147 RESID 532 (F): 1.096 -0.098 0.428 1.134 -1.249 0.604 RESID 533 (T): 1.794 -0.300 -1.237 -0.524 -0.649 -0.007 RESID 534 (F): 2.815 -0.124 1.293 5.808 -0.284 -0.121 RESID 535 (E): -0.781 0.080 ----- -0.665 1.085 1.640 RESID 536 (C): -0.742 -0.383 ----- -2.215 10.995 -0.080 RESID 537 (D): -5.010 -0.266 ----- 1.591 0.508 -0.722 RESID 538 (T): 0.604 0.538 ----- -0.501 0.996 -0.318 RESID 539 (I): 2.277 -0.031 ----- -0.488 0.972 -0.134 RESID 540 (H): 0.786 -0.104 ----- -0.305 -2.436 -0.154 RESID 541 (V): -2.246 -0.025 -0.064 -0.862 1.097 0.261 RESID 542 (S): 1.059 -0.394 0.839 0.956 -1.134 -0.103 RESID 543 (E): -1.026 -0.215 -2.740 -1.070 1.033 -0.349 RESID 544 (S): -5.753 0.084 -0.973 -2.329 0.898 0.052 RESID 545 (I): 1.559 0.076 -2.758 0.174 1.076 -0.059 RESID 546 (G): 4.009 ----- -0.346 -0.006 ----- 0.278 RESID 547 (V): 4.760 -0.163 1.027 0.856 -0.712 0.161 RESID 548 (M): 0.434 -0.281 -0.982 -0.345 0.423 0.036 RESID 549 (E): 2.265 -0.126 0.027 0.292 -0.980 0.227 RESID 550 (V): -3.519 0.507 0.004 -1.369 0.835 0.008 RESID 551 (K): -6.159 -0.051 0.310 1.183 1.381 0.388 RESID 552 (V): -3.331 -0.646 -0.733 0.833 0.320 -0.015 RESID 553 (L): -2.108 -0.277 -1.246 1.310 -0.451 -0.416 RESID 554 (R): 2.713 -1.165 0.391 -0.239 0.746 -0.068 RESID 555 (T): 1.976 0.385 -2.039 -1.916 1.281 0.764 RESID 556 (S): -6.967 -0.486 -0.464 3.047 ----- 0.099 RESID 557 (G): 1.293 ----- -2.430 1.089 ----- 0.003 RESID 558 (A): -2.069 0.299 -0.396 -1.506 2.393 -0.017 RESID 559 (R): -3.972 0.000 0.571 2.245 1.984 -0.286 RESID 560 (G): 1.360 ----- 0.473 0.106 ----- 1.183 RESID 561 (T): -1.405 0.339 0.771 -1.010 -1.155 0.371 RESID 562 (V): 1.868 0.032 0.176 -1.171 0.757 0.058 RESID 563 (I): 0.720 0.117 1.484 -0.619 -2.155 -0.386 RESID 564 (V): 1.358 -0.243 ----- 0.072 0.076 0.071 RESID 565 (P): ----- -0.176 -0.985 -0.046 0.936 ----- RESID 566 (F): 0.201 0.163 0.472 0.851 0.801 -0.212 RESID 567 (R): -0.173 0.298 0.091 0.240 0.040 0.026 RESID 568 (T): -6.214 0.835 0.645 -3.144 1.893 0.191 RESID 569 (V): -7.527 0.188 1.404 0.706 3.658 -0.065 RESID 570 (E): -2.710 0.027 0.799 3.063 0.509 0.511 RESID 571 (G): 0.820 ----- 0.805 0.565 ----- -0.620 RESID 572 (T): 2.778 -0.206 3.907 2.738 0.074 0.812 RESID 573 (A): -3.009 0.102 0.122 0.374 -2.545 1.387 RESID 574 (K): 1.747 0.412 -0.426 -2.614 1.567 1.137 RESID 575 (G): 6.594 ----- 2.310 -1.644 ----- 2.138 RESID 576 (G): 1.825 ----- 0.605 0.581 ----- 0.665 RESID 577 (G): -6.023 ----- -0.635 -0.005 ----- -0.213 RESID 578 (E): 2.248 -0.042 -1.246 1.154 -2.359 -0.603 RESID 579 (D): -4.536 0.917 1.834 -0.418 0.979 0.990 RESID 580 (F): 4.973 0.259 0.024 0.642 0.313 0.820 RESID 581 (E): 0.195 -0.345 -1.671 -0.669 -0.911 -0.219 RESID 582 (D): -0.827 -0.266 0.259 0.726 1.903 -0.240 RESID 583 (A): -2.220 0.518 -1.634 0.298 2.643 0.792 RESID 584 (Y): -1.291 0.241 0.337 -0.393 -0.187 0.644 RESID 585 (G): 0.068 ----- 0.102 0.586 ----- 0.034 RESID 586 (E): -0.172 -0.034 -0.341 -0.002 0.122 0.088 RESID 587 (L): 0.121 -0.153 -0.711 -0.238 -0.209 0.297 RESID 588 (E): 2.651 0.034 -1.016 -0.407 0.513 0.148 RESID 589 (F): 4.432 -0.160 0.615 -0.876 -2.474 -0.016 RESID 590 (K): -4.952 ----- 0.285 0.875 -0.373 0.723 RESID 591 (N): -5.880 0.336 0.637 -0.636 2.521 -0.378 RESID 592 (D): -3.788 -0.175 -2.863 2.087 -0.979 1.155 RESID 593 (E): 2.269 0.460 1.365 0.207 2.409 0.268 RESID 594 (T): -2.127 0.282 -0.981 -1.126 1.602 1.413 RESID 595 (V): -2.676 0.975 -0.491 -0.810 3.519 0.100 RESID 596 (K): -3.096 -0.047 0.414 -0.248 1.051 0.070 RESID 597 (T): -2.109 0.072 0.453 -0.345 0.141 -0.113 RESID 598 (I): -0.759 -0.098 -0.105 0.729 1.361 -0.023 RESID 599 (R): -1.044 0.101 0.409 -0.482 0.134 -0.360 RESID 600 (V): -3.729 0.324 -0.130 -0.521 1.900 -0.570 RESID 601 (K): 1.736 0.040 -1.341 -0.608 0.081 0.765 RESID 602 (I): 3.988 -0.015 1.454 0.325 -0.337 -0.152 RESID 603 (V): 4.712 -0.226 ----- 1.445 -0.460 0.120 RESID 604 (D): 1.206 0.239 ----- -1.408 0.062 0.288 RESID 611 (Q): -3.460 0.271 ----- 1.195 0.302 -0.278 RESID 612 (E): -3.214 -0.014 0.319 0.085 1.992 -0.953 RESID 613 (N): -5.215 0.387 0.622 -2.333 0.895 -0.202 RESID 614 (F): -5.469 -0.089 -1.631 0.973 -0.985 -0.408 RESID 615 (F): 0.368 0.530 1.348 0.215 0.534 0.710 RESID 616 (I): -0.153 -0.382 -0.796 0.820 -2.217 0.979 RESID 617 (A): -0.715 -0.143 0.982 1.503 -0.309 1.011 RESID 618 (L): 0.620 0.374 -0.709 0.287 1.477 0.126 RESID 619 (G): -0.325 ----- -2.412 -2.840 ----- -0.120 RESID 620 (E): -0.985 -0.339 ----- 1.488 -1.353 -0.144 RESID 621 (P): ----- 0.002 0.055 -0.330 0.550 ----- RESID 622 (K): 1.386 -0.112 ----- -0.196 -2.053 0.058 RESID 623 (W): 2.544 0.365 ----- -1.403 1.000 0.414 RESID 624 (M): -0.813 0.093 ----- 0.489 -1.631 0.661 RESID 625 (E): -3.502 -0.098 ----- -0.315 0.276 -0.830 RESID 626 (R): ----- -0.231 1.433 0.078 0.673 ----- RESID 627 (G): -0.709 ----- -0.176 0.707 ----- 0.093 RESID 628 (I): -1.481 0.226 0.189 -1.006 0.729 -0.486 RESID 629 (S): -0.052 0.313 0.142 -0.864 1.427 -0.498 RESID 630 (E): 2.287 0.077 -0.264 -0.693 0.001 0.935 RESID 631 (V): 2.398 0.405 0.188 -0.695 1.561 -0.425 RESID 632 (T): 4.294 ----- -0.248 -2.150 1.021 -0.085 RESID 633 (D): 0.232 -0.031 -0.785 0.925 0.281 0.134 RESID 634 (R): -2.814 0.133 -0.025 -0.036 2.344 0.388 RESID 635 (K): -1.634 0.158 1.016 -0.371 0.180 0.454 RESID 636 (L): 1.387 0.003 2.154 2.679 -2.829 0.393 RESID 637 (T): -0.728 0.135 -0.765 -0.456 0.701 0.242 RESID 638 (V): -0.764 -0.338 0.902 0.325 0.105 -0.055 RESID 639 (E): 0.440 0.119 0.617 -0.710 0.600 0.062 RESID 640 (E): 2.523 -0.058 0.390 -0.098 1.522 -0.518 RESID 641 (E): 2.247 0.123 0.874 -0.492 -0.346 0.557 RESID 642 (E): 2.337 -0.013 -0.574 -0.149 0.033 0.349 RESID 643 (A): -1.703 0.011 0.727 -0.254 -0.148 -0.311 RESID 644 (K): 0.109 -0.008 -0.703 0.432 0.572 0.232 RESID 645 (R): -0.171 0.140 0.427 -0.713 0.261 0.364 RESID 646 (I): 0.295 0.171 0.732 -1.609 0.205 -0.475 RESID 647 (A): 1.320 0.074 0.209 -0.725 0.068 0.062 RESID 648 (E): 0.654 -0.076 -0.897 0.514 0.548 -0.167 RESID 649 (M): 0.362 -0.004 -0.790 -0.465 -0.588 0.374 RESID 650 (G): 2.786 ----- -2.396 -0.114 ----- 0.128 RESID 651 (K): -2.074 -0.758 ----- -1.001 -0.537 -1.104 RESID 652 (P): ----- 0.898 0.758 -0.311 0.077 ----- RESID 653 (V): -2.577 0.234 0.350 -0.411 3.292 -0.043 RESID 654 (L): -0.365 0.257 0.654 -0.468 0.819 0.321 RESID 655 (G): -0.101 ----- 0.143 -0.473 ----- 0.587 RESID 656 (E): 1.321 -0.331 0.378 1.457 0.564 0.313 RESID 657 (H): -3.842 0.725 ----- -2.143 -1.454 0.137 RESID 658 (P): ----- 0.578 -0.407 1.349 3.053 ----- RESID 659 (K): 3.410 0.485 -1.051 0.020 -0.546 0.564 RESID 660 (L): 6.036 -0.493 0.158 -0.329 -1.535 0.155 RESID 661 (E): 2.854 -0.378 -2.025 -0.822 0.065 0.534 RESID 662 (V): 2.720 -0.795 -0.223 0.942 -1.719 -0.463 RESID 663 (I): -0.612 -0.423 -0.156 0.872 -1.606 0.315 RESID 664 (I): -0.991 -0.318 ----- 0.014 1.790 0.372 RESID 670 (F): ----- -0.254 1.182 -0.240 -1.002 ----- RESID 671 (K): -0.993 -0.191 1.936 1.044 -1.577 0.200 RESID 672 (S): 2.313 -0.100 1.432 0.908 -1.052 0.241 RESID 673 (T): 2.801 -0.046 1.569 0.642 -0.064 -0.320 RESID 674 (V): 0.375 -0.249 0.456 0.696 -0.919 -0.854 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 129 Average Difference: 0.175 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 146 Average Difference: -0.007 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 116 Average Difference: -0.017 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 135 Average Difference: -0.029 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.675 ppm Count: 121 Average Difference: -0.332 +/- 1.649 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 129 Average Difference: -0.145 +/- 0.530 ppm