For BMRB entry 25760: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 121.856 -6.185 RESID 5 (M): HA 5.358 5.358 4.943 0.415 RESID 5 (M): C 171.746 171.746 174.682 -2.936 RESID 5 (M): CA 51.440 51.440 54.410 -2.970 RESID 5 (M): CB 33.375 33.375 36.935 -3.560 RESID 5 (M): H 8.283 8.283 7.772 0.511 RESID 6 (L): N 117.137 117.137 120.306 -3.169 RESID 6 (L): HA 5.142 5.142 4.763 0.379 RESID 6 (L): C 172.261 172.261 175.713 -3.452 RESID 6 (L): CA 50.824 50.824 53.868 -3.044 RESID 6 (L): CB 43.167 43.167 44.317 -1.150 RESID 6 (L): H 8.686 8.686 8.671 0.015 RESID 7 (V): N 120.735 120.735 118.502 2.233 RESID 7 (V): HA 4.865 4.865 4.402 0.463 RESID 7 (V): C 172.221 172.221 174.439 -2.218 RESID 7 (V): CA 58.057 58.057 61.517 -3.460 RESID 7 (V): CB 31.724 31.724 34.548 -2.825 RESID 7 (V): H 9.037 9.037 7.987 1.050 RESID 8 (L): N 127.265 127.265 124.703 2.562 RESID 8 (L): HA 5.023 5.023 4.497 0.526 RESID 8 (L): C 171.788 171.788 175.229 -3.441 RESID 8 (L): CA 51.347 51.347 53.837 -2.490 RESID 8 (L): CB 41.164 41.164 45.855 -4.691 RESID 8 (L): H 9.268 9.268 8.752 0.516 RESID 9 (D): N 121.012 121.012 119.684 1.328 RESID 9 (D): HA 4.909 4.909 4.771 0.138 RESID 9 (D): CA 47.124 47.124 50.536 -3.412 RESID 9 (D): CB 42.409 42.409 41.231 1.178 RESID 9 (D): H 7.994 7.994 7.839 0.155 RESID 10 (P): HA 5.291 5.291 4.693 0.598 RESID 10 (P): C 172.808 172.808 175.419 -2.611 RESID 10 (P): CA 60.590 60.590 62.312 -1.722 RESID 10 (P): CB 32.641 32.641 32.902 -0.261 RESID 11 (A): N 117.635 117.635 120.885 -3.250 RESID 11 (A): HA 4.142 4.142 4.606 -0.464 RESID 11 (A): C 176.261 176.261 176.773 -0.512 RESID 11 (A): CA 49.568 49.568 51.446 -1.878 RESID 11 (A): CB 17.008 17.008 20.400 -3.392 RESID 11 (A): H 7.596 7.596 8.270 -0.674 RESID 12 (L): N 120.438 120.438 125.995 -5.557 RESID 12 (L): HA 4.373 4.373 4.616 -0.243 RESID 12 (L): CA 50.650 50.650 53.239 -2.589 RESID 12 (L): CB 38.144 38.144 41.872 -3.728 RESID 12 (L): H 8.534 8.534 8.378 0.156 RESID 13 (P): HA 4.324 4.324 4.570 -0.246 RESID 13 (P): CA 60.434 60.434 62.017 -1.583 RESID 13 (P): CB 29.851 29.851 32.567 -2.716 RESID 14 (A): N 123.184 123.184 122.856 0.328 RESID 14 (A): HA 4.020 4.020 4.086 -0.066 RESID 14 (A): C 174.793 174.793 178.881 -4.088 RESID 14 (A): CA 51.423 51.423 54.337 -2.914 RESID 14 (A): CB 16.195 16.195 18.485 -2.290 RESID 14 (A): H 8.455 8.455 8.484 -0.029 RESID 15 (N): N 111.259 111.259 114.712 -3.453 RESID 15 (N): HA 4.521 4.521 4.672 -0.151 RESID 15 (N): C 172.375 172.375 174.796 -2.421 RESID 15 (N): CA 50.473 50.473 53.290 -2.817 RESID 15 (N): CB 34.851 34.851 39.019 -4.168 RESID 15 (N): H 8.012 8.012 8.055 -0.043 RESID 16 (I): N 121.194 121.194 121.204 -0.010 RESID 16 (I): HA 4.212 4.212 4.135 0.077 RESID 16 (I): CA 57.399 57.399 60.676 -3.277 RESID 16 (I): CB 34.110 34.110 37.707 -3.597 RESID 16 (I): H 7.367 7.367 7.446 -0.079 RESID 17 (T): N 117.674 117.674 114.050 3.624 RESID 17 (T): HA 4.710 4.710 4.490 0.220 RESID 17 (T): C 173.078 173.078 175.762 -2.684 RESID 17 (T): CA 57.222 57.222 59.465 -2.243 RESID 17 (T): CB 69.717 69.717 71.703 -1.986 RESID 17 (T): H 8.577 8.577 7.991 0.586 RESID 18 (L): N 121.057 121.057 119.720 1.337 RESID 18 (L): HA 3.908 3.908 4.093 -0.185 RESID 18 (L): C 176.674 176.674 177.560 -0.886 RESID 18 (L): CA 55.664 55.664 57.399 -1.735 RESID 18 (L): CB 39.586 39.586 41.171 -1.585 RESID 18 (L): H 8.778 8.778 8.715 0.063 RESID 19 (K): N 115.813 115.813 115.753 0.060 RESID 19 (K): HA 4.024 4.024 4.360 -0.336 RESID 19 (K): CA 55.761 55.761 56.511 -0.750 RESID 19 (K): CB 29.572 29.572 32.438 -2.866 RESID 19 (K): H 7.850 7.850 7.385 0.465 RESID 20 (D): N 116.001 116.001 119.204 -3.203 RESID 20 (D): HA 4.666 4.666 4.797 -0.131 RESID 20 (D): C 174.838 174.838 176.997 -2.159 RESID 20 (D): CA 52.567 52.567 53.325 -0.758 RESID 20 (D): CB 40.229 40.229 41.911 -1.682 RESID 20 (D): H 7.498 7.498 7.598 -0.100 RESID 21 (L): N 121.133 121.133 122.788 -1.655 RESID 21 (L): HA 4.147 4.147 4.173 -0.026 RESID 21 (L): CA 57.000 57.000 59.495 -2.495 RESID 21 (L): CB 38.071 38.071 40.259 -2.188 RESID 21 (L): H 7.695 7.695 7.793 -0.098 RESID 23 (S): N 110.815 110.815 114.258 -3.443 RESID 23 (S): HA 4.214 4.214 4.291 -0.077 RESID 23 (S): CA 57.932 57.932 60.757 -2.825 RESID 23 (S): CB 60.396 60.396 63.392 -2.996 RESID 23 (S): H 7.532 7.532 7.603 -0.071 RESID 24 (L): N 121.943 121.943 117.200 4.743 RESID 24 (L): HA 4.126 4.126 4.437 -0.311 RESID 24 (L): CA 53.663 53.663 55.050 -1.387 RESID 24 (L): CB 41.869 41.869 44.231 -2.362 RESID 24 (L): H 7.348 7.348 7.612 -0.264 RESID 25 (Y): N 116.328 116.328 118.951 -2.623 RESID 25 (Y): HA 4.591 4.591 4.906 -0.315 RESID 25 (Y): CA 52.362 52.362 55.603 -3.241 RESID 25 (Y): CB 37.213 37.213 38.155 -0.942 RESID 25 (Y): H 7.966 7.966 7.644 0.322 RESID 26 (P): HA 4.590 4.590 4.305 0.285 RESID 26 (P): C 176.422 176.422 178.443 -2.021 RESID 26 (P): CA 62.659 62.659 65.371 -2.712 RESID 26 (P): CB 29.398 29.398 31.864 -2.466 RESID 27 (S): N 111.342 111.342 112.021 -0.679 RESID 27 (S): HA 4.613 4.613 4.115 0.498 RESID 27 (S): CA 57.586 57.586 60.113 -2.527 RESID 27 (S): CB 60.346 60.346 62.571 -2.225 RESID 27 (S): H 8.830 8.830 8.519 0.311 RESID 28 (F): N 122.984 122.984 120.501 2.483 RESID 28 (F): HA 4.992 4.992 5.102 -0.110 RESID 28 (F): CA 52.579 52.579 57.834 -5.255 RESID 28 (F): CB 32.661 32.661 39.331 -6.670 RESID 28 (F): H 8.753 8.753 7.796 0.957 RESID 29 (H): N 116.556 116.556 119.514 -2.958 RESID 29 (H): HA 4.298 4.298 4.436 -0.138 RESID 29 (H): C 172.282 172.282 175.830 -3.548 RESID 29 (H): CA 55.941 55.941 57.428 -1.488 RESID 29 (H): CB 26.656 26.656 28.725 -2.069 RESID 29 (H): H 7.451 7.451 7.859 -0.408 RESID 30 (S): N 115.482 115.482 116.116 -0.634 RESID 30 (S): HA 4.611 4.611 4.434 0.177 RESID 30 (S): C 171.589 171.589 174.513 -2.924 RESID 30 (S): CA 55.239 55.239 58.694 -3.455 RESID 30 (S): CB 60.267 60.267 63.694 -3.427 RESID 30 (S): H 8.696 8.696 8.698 -0.002 RESID 31 (A): N 125.327 125.327 123.486 1.841 RESID 31 (A): HA 3.312 3.312 4.116 -0.804 RESID 31 (A): CA 50.502 50.502 51.819 -1.317 RESID 31 (A): CB 16.312 16.312 19.512 -3.200 RESID 31 (A): H 7.605 7.605 7.321 0.284 RESID 32 (S): N 115.142 115.142 113.482 1.660 RESID 32 (S): HA 4.487 4.487 4.555 -0.068 RESID 32 (S): C 171.869 171.869 173.424 -1.555 RESID 32 (S): CA 55.612 55.612 58.339 -2.727 RESID 32 (S): CB 62.147 62.147 64.178 -2.031 RESID 32 (S): H 8.949 8.949 8.416 0.533 RESID 33 (D): N 116.955 116.955 119.402 -2.447 RESID 33 (D): HA 4.680 4.680 4.854 -0.174 RESID 33 (D): C 170.979 170.979 173.485 -2.506 RESID 33 (D): CA 51.502 51.502 53.839 -2.337 RESID 33 (D): CB 41.889 41.889 44.349 -2.460 RESID 33 (D): H 7.385 7.385 7.546 -0.161 RESID 34 (I): N 116.837 116.837 120.723 -3.886 RESID 34 (I): HA 5.268 5.268 4.676 0.592 RESID 34 (I): C 170.527 170.527 174.014 -3.487 RESID 34 (I): CA 56.469 56.469 59.969 -3.500 RESID 34 (I): CB 38.344 38.344 41.424 -3.080 RESID 34 (I): H 8.690 8.690 8.292 0.398 RESID 35 (F): N 121.424 121.424 123.204 -1.780 RESID 35 (F): HA 4.841 4.841 4.957 -0.116 RESID 35 (F): CA 52.947 52.947 55.688 -2.741 RESID 35 (F): CB 37.924 37.924 41.295 -3.371 RESID 35 (F): H 8.404 8.404 8.229 0.175 RESID 36 (N): N 119.667 119.667 121.988 -2.321 RESID 36 (N): HA 5.837 5.837 4.799 1.038 RESID 36 (N): CA 49.167 49.167 53.459 -4.292 RESID 36 (N): CB 37.068 37.068 39.846 -2.778 RESID 36 (N): H 8.672 8.672 8.694 -0.022 RESID 37 (V): N 115.079 115.079 116.213 -1.134 RESID 37 (V): HA 4.596 4.596 4.617 -0.021 RESID 37 (V): C 171.184 171.184 173.913 -2.729 RESID 37 (V): CA 56.363 56.363 59.703 -3.340 RESID 37 (V): CB 33.592 33.592 35.372 -1.780 RESID 37 (V): H 8.621 8.621 8.601 0.020 RESID 38 (A): N 125.075 125.075 121.957 3.118 RESID 38 (A): HA 4.633 4.633 4.611 0.022 RESID 38 (A): CA 49.472 49.472 51.207 -1.735 RESID 38 (A): CB 16.330 16.330 19.738 -3.408 RESID 38 (A): H 9.006 9.006 8.393 0.613 RESID 39 (K): N 123.664 123.664 121.521 2.143 RESID 39 (K): HA 4.102 4.102 4.512 -0.410 RESID 39 (K): CA 52.225 52.225 54.627 -2.402 RESID 39 (K): CB 30.399 30.399 32.804 -2.405 RESID 39 (K): H 8.643 8.643 8.027 0.616 RESID 40 (P): HA 4.177 4.177 4.448 -0.271 RESID 40 (P): C 175.007 175.007 177.651 -2.644 RESID 40 (P): CA 62.383 62.383 64.942 -2.559 RESID 40 (P): CB 29.300 29.300 32.030 -2.730 RESID 41 (K): N 114.666 114.666 114.922 -0.256 RESID 41 (K): HA 4.057 4.057 4.506 -0.449 RESID 41 (K): CA 55.027 55.027 56.072 -1.045 RESID 41 (K): CB 28.854 28.854 33.409 -4.555 RESID 41 (K): H 8.419 8.419 7.926 0.493 RESID 42 (N): N 115.006 115.006 119.344 -4.338 RESID 42 (N): HA 4.989 4.989 5.146 -0.157 RESID 42 (N): CA 49.233 49.233 50.478 -1.245 RESID 42 (N): CB 36.682 36.682 38.944 -2.261 RESID 42 (N): H 7.729 7.729 7.718 0.011 RESID 43 (P): HA 4.666 4.666 4.518 0.148 RESID 43 (P): C 174.156 174.156 177.435 -3.279 RESID 43 (P): CA 62.235 62.235 64.051 -1.816 RESID 43 (P): CB 29.268 29.268 31.990 -2.722 RESID 44 (S): N 114.353 114.353 114.991 -0.638 RESID 44 (S): HA 4.394 4.394 4.428 -0.034 RESID 44 (S): CA 57.157 57.157 59.408 -2.251 RESID 44 (S): CB 60.850 60.850 63.706 -2.856 RESID 44 (S): H 7.792 7.792 8.042 -0.250 RESID 45 (T): N 115.368 115.368 113.576 1.792 RESID 45 (T): HA 4.670 4.670 4.570 0.100 RESID 45 (T): C 169.565 169.565 173.346 -3.781 RESID 45 (T): CA 57.454 57.454 60.222 -2.768 RESID 45 (T): CB 68.685 68.685 71.497 -2.812 RESID 45 (T): H 8.221 8.221 7.619 0.602 RESID 46 (N): N 117.971 117.971 124.555 -6.584 RESID 46 (N): HA 5.710 5.710 5.259 0.451 RESID 46 (N): C 172.576 172.576 175.185 -2.609 RESID 46 (N): CA 49.495 49.495 54.503 -5.008 RESID 46 (N): CB 39.429 39.429 39.914 -0.485 RESID 46 (N): H 8.367 8.367 8.721 -0.354 RESID 47 (V): N 112.298 112.298 114.040 -1.742 RESID 47 (V): HA 4.795 4.795 4.856 -0.061 RESID 47 (V): C 172.889 172.889 174.015 -1.126 RESID 47 (V): CA 57.475 57.475 58.832 -1.357 RESID 47 (V): CB 31.807 31.807 35.321 -3.514 RESID 47 (V): H 9.272 9.272 8.952 0.320 RESID 48 (S): N 115.257 115.257 113.680 1.577 RESID 48 (S): HA 5.449 5.449 5.230 0.219 RESID 48 (S): CA 55.515 55.515 57.799 -2.284 RESID 48 (S): CB 62.916 62.916 66.520 -3.604 RESID 48 (S): H 8.654 8.654 8.099 0.555 RESID 49 (V): N 125.395 125.395 118.254 7.141 RESID 49 (V): HA 4.428 4.428 4.087 0.341 RESID 49 (V): C 170.803 170.803 173.450 -2.647 RESID 49 (V): CA 58.323 58.323 60.383 -2.060 RESID 49 (V): CB 29.861 29.861 34.677 -4.816 RESID 49 (V): H 9.252 9.252 8.385 0.867 RESID 50 (V): N 126.413 126.413 120.079 6.334 RESID 50 (V): HA 4.361 4.361 4.630 -0.269 RESID 50 (V): C 172.270 172.270 175.046 -2.776 RESID 50 (V): CA 58.197 58.197 60.039 -1.843 RESID 50 (V): CB 30.261 30.261 35.258 -4.997 RESID 50 (V): H 9.011 9.011 8.192 0.819 RESID 51 (V): N 123.363 123.363 121.468 1.895 RESID 51 (V): HA 4.357 4.357 4.343 0.014 RESID 51 (V): CA 58.109 58.109 61.341 -3.232 RESID 51 (V): CB 31.150 31.150 33.815 -2.665 RESID 51 (V): H 7.801 7.801 8.442 -0.641 RESID 52 (F): N 121.151 121.151 124.945 -3.794 RESID 52 (F): HA 4.704 4.704 4.860 -0.156 RESID 52 (F): CA 58.898 58.898 57.334 1.564 RESID 52 (F): CB 41.250 41.250 41.688 -0.438 RESID 52 (F): H 8.161 8.161 8.987 -0.826 RESID 53 (D): N 118.329 118.329 120.954 -2.625 RESID 53 (D): HA 4.746 4.746 4.591 0.155 RESID 53 (D): C 173.974 173.974 176.323 -2.349 RESID 53 (D): CA 53.111 53.111 56.602 -3.491 RESID 53 (D): CB 39.429 39.429 41.588 -2.159 RESID 53 (D): H 9.893 9.893 9.043 0.850 RESID 54 (S): N 109.050 109.050 110.561 -1.511 RESID 54 (S): HA 4.955 4.955 4.693 0.262 RESID 54 (S): CA 54.130 54.130 57.495 -3.365 RESID 54 (S): CB 64.123 64.123 64.956 -0.832 RESID 54 (S): H 7.555 7.555 7.667 -0.112 RESID 55 (T): N 118.117 118.117 117.159 0.958 RESID 55 (T): HA 3.915 3.915 3.876 0.039 RESID 55 (T): C 173.501 173.501 176.282 -2.781 RESID 55 (T): CA 63.359 63.359 66.552 -3.192 RESID 55 (T): CB 65.638 65.638 68.482 -2.844 RESID 55 (T): H 8.995 8.995 8.615 0.380 RESID 56 (K): N 123.226 123.226 119.572 3.654 RESID 56 (K): HA 4.043 4.043 4.025 0.018 RESID 56 (K): C 175.347 175.347 178.064 -2.717 RESID 56 (K): CA 56.367 56.367 59.009 -2.642 RESID 56 (K): CB 29.485 29.485 32.179 -2.694 RESID 56 (K): H 8.161 8.161 7.512 0.649 RESID 57 (D): N 117.820 117.820 117.723 0.097 RESID 57 (D): HA 4.365 4.365 4.635 -0.270 RESID 57 (D): CA 54.503 54.503 55.614 -1.111 RESID 57 (D): CB 38.058 38.058 42.474 -4.416 RESID 57 (D): H 7.593 7.593 7.476 0.117 RESID 58 (V): N 120.383 120.383 120.849 -0.466 RESID 58 (V): HA 2.424 2.424 2.836 -0.412 RESID 58 (V): CA 62.988 62.988 66.859 -3.871 RESID 58 (V): CB 28.487 28.487 31.828 -3.341 RESID 58 (V): H 7.281 7.281 7.302 -0.021 RESID 59 (E): N 121.261 121.261 118.870 2.391 RESID 59 (E): HA 3.914 3.914 3.875 0.039 RESID 59 (E): CA 56.938 56.938 59.706 -2.768 RESID 59 (E): CB 26.582 26.582 28.830 -2.248 RESID 59 (E): H 7.922 7.922 8.352 -0.430 RESID 60 (D): N 120.765 120.765 120.241 0.524 RESID 60 (D): HA 4.369 4.369 4.364 0.005 RESID 60 (D): CA 54.626 54.626 56.234 -1.608 RESID 60 (D): CB 37.835 37.835 40.438 -2.603 RESID 60 (D): H 8.255 8.255 8.086 0.169 RESID 61 (A): N 123.491 123.491 122.087 1.404 RESID 61 (A): HA 4.175 4.175 3.889 0.286 RESID 61 (A): C 177.885 177.885 179.253 -1.368 RESID 61 (A): CA 52.569 52.569 54.702 -2.133 RESID 61 (A): CB 17.796 17.796 17.722 0.074 RESID 61 (A): H 7.935 7.935 7.762 0.173 RESID 62 (H): N 118.694 118.694 118.413 0.281 RESID 62 (H): HA 4.079 4.079 4.300 -0.221 RESID 62 (H): CA 56.731 56.731 59.510 -2.779 RESID 62 (H): CB 29.333 29.333 29.664 -0.331 RESID 62 (H): H 8.624 8.624 8.227 0.397 RESID 63 (S): N 114.190 114.190 113.966 0.224 RESID 63 (S): HA 4.126 4.126 4.163 -0.037 RESID 63 (S): C 173.876 173.876 177.142 -3.266 RESID 63 (S): CA 58.749 58.749 60.180 -1.431 RESID 63 (S): CB 60.292 60.292 62.642 -2.350 RESID 63 (S): H 8.560 8.560 8.087 0.473 RESID 64 (G): N 106.617 106.617 110.343 -3.726 RESID 64 (G): CA 43.351 43.351 47.162 -3.811 RESID 64 (G): H 7.738 7.738 7.541 0.197 RESID 65 (L): N 122.000 122.000 119.445 2.555 RESID 65 (L): HA 4.186 4.186 4.416 -0.230 RESID 65 (L): CA 53.439 53.439 54.520 -1.081 RESID 65 (L): CB 39.948 39.948 41.733 -1.785 RESID 65 (L): H 7.369 7.369 7.415 -0.046 RESID 66 (L): N 122.177 122.177 121.256 0.921 RESID 66 (L): HA 4.247 4.247 4.450 -0.203 RESID 66 (L): CA 53.191 53.191 55.015 -1.824 RESID 66 (L): CB 39.403 39.403 40.210 -0.807 RESID 66 (L): H 8.018 8.018 7.497 0.520 RESID 67 (K): N 120.859 120.859 121.949 -1.090 RESID 67 (K): HA 4.260 4.260 4.420 -0.160 RESID 67 (K): CA 54.161 54.161 55.927 -1.766 RESID 67 (K): CB 30.273 30.273 33.268 -2.995 RESID 67 (K): H 8.029 8.029 8.328 -0.299 RESID 68 (G): N 108.599 108.599 110.079 -1.480 RESID 68 (G): C 171.281 171.281 173.955 -2.674 RESID 68 (G): CA 43.012 43.012 46.048 -3.036 RESID 68 (G): H 8.079 8.079 8.605 -0.526 RESID 69 (N): N 118.693 118.693 119.138 -0.445 RESID 69 (N): HA 4.769 4.769 4.845 -0.076 RESID 69 (N): C 172.672 172.672 173.308 -0.636 RESID 69 (N): CA 50.211 50.211 52.595 -2.384 RESID 69 (N): CB 36.333 36.333 40.347 -4.014 RESID 69 (N): H 8.276 8.276 7.765 0.511 RESID 70 (S): N 116.155 116.155 115.568 0.587 RESID 70 (S): HA 4.431 4.431 4.857 -0.426 RESID 70 (S): C 172.217 172.217 174.169 -1.952 RESID 70 (S): CA 56.233 56.233 57.793 -1.560 RESID 70 (S): CB 61.116 61.116 65.662 -4.546 RESID 70 (S): H 8.280 8.280 8.402 -0.122 RESID 71 (R): N 121.725 121.725 121.167 0.558 RESID 71 (R): HA 4.314 4.314 4.330 -0.016 RESID 71 (R): CA 53.637 53.637 56.119 -2.482 RESID 71 (R): CB 27.639 27.639 30.105 -2.466 RESID 71 (R): H 8.374 8.374 8.461 -0.087 RESID 72 (Q): N 120.077 120.077 115.861 4.216 RESID 72 (Q): HA 4.484 4.484 4.487 -0.003 RESID 72 (Q): C 172.511 172.511 173.856 -1.345 RESID 72 (Q): CA 52.943 52.943 54.486 -1.543 RESID 72 (Q): CB 28.004 28.004 32.260 -4.256 RESID 72 (Q): H 7.830 7.830 7.740 0.090 RESID 73 (T): N 120.260 120.260 114.747 5.513 RESID 73 (T): HA 4.397 4.397 4.506 -0.109 RESID 73 (T): C 170.462 170.462 173.194 -2.732 RESID 73 (T): CA 59.792 59.792 60.951 -1.159 RESID 73 (T): CB 67.064 67.064 70.227 -3.163 RESID 73 (T): H 8.737 8.737 8.213 0.524 RESID 74 (V): N 123.902 123.902 117.420 6.482 RESID 74 (V): HA 5.110 5.110 4.900 0.210 RESID 74 (V): C 171.930 171.930 174.321 -2.391 RESID 74 (V): CA 57.518 57.518 59.780 -2.262 RESID 74 (V): CB 31.688 31.688 34.955 -3.267 RESID 74 (V): H 7.921 7.921 8.196 -0.275 RESID 75 (W): N 127.148 127.148 124.895 2.253 RESID 75 (W): HA 4.999 4.999 5.113 -0.114 RESID 75 (W): C 172.241 172.241 175.633 -3.392 RESID 75 (W): CA 52.870 52.870 55.078 -2.208 RESID 75 (W): CB 30.682 30.682 33.209 -2.527 RESID 75 (W): H 9.143 9.143 9.038 0.105 RESID 76 (R): N 121.619 121.619 119.017 2.602 RESID 76 (R): HA 4.750 4.750 4.604 0.146 RESID 76 (R): CA 53.132 53.132 54.912 -1.780 RESID 76 (R): CB 29.524 29.524 31.886 -2.362 RESID 76 (R): H 8.860 8.860 9.094 -0.234 RESID 77 (G): N 110.567 110.567 109.020 1.547 RESID 77 (G): C 168.772 168.772 171.749 -2.977 RESID 77 (G): CA 43.608 43.608 45.539 -1.931 RESID 77 (G): H 8.122 8.122 8.263 -0.141 RESID 78 (Y): N 116.722 116.722 121.815 -5.093 RESID 78 (Y): HA 5.562 5.562 5.154 0.408 RESID 78 (Y): CA 53.865 53.865 56.968 -3.103 RESID 78 (Y): CB 39.626 39.626 40.242 -0.616 RESID 78 (Y): H 8.867 8.867 8.478 0.389 RESID 79 (L): N 120.628 120.628 125.187 -4.559 RESID 79 (L): HA 5.577 5.577 4.768 0.809 RESID 79 (L): C 174.574 174.574 177.023 -2.449 RESID 79 (L): CA 50.530 50.530 55.004 -4.474 RESID 79 (L): CB 42.181 42.181 42.344 -0.163 RESID 79 (L): H 8.853 8.853 8.764 0.089 RESID 80 (T): N 116.583 116.583 114.635 1.948 RESID 80 (T): HA 5.573 5.573 4.843 0.730 RESID 80 (T): C 169.369 169.369 174.268 -4.899 RESID 80 (T): CA 56.194 56.194 60.359 -4.165 RESID 80 (T): CB 68.561 68.561 70.612 -2.051 RESID 80 (T): H 9.725 9.725 8.472 1.253 RESID 81 (T): N 113.045 113.045 113.560 -0.515 RESID 81 (T): HA 4.479 4.479 4.132 0.347 RESID 81 (T): C 173.143 173.143 174.236 -1.093 RESID 81 (T): CA 58.641 58.641 62.118 -3.477 RESID 81 (T): CB 67.617 67.617 69.064 -1.447 RESID 81 (T): H 7.320 7.320 8.379 -1.059 RESID 82 (D): N 125.143 125.143 123.143 2.000 RESID 82 (D): HA 4.443 4.443 4.812 -0.369 RESID 82 (D): CA 51.987 51.987 54.232 -2.245 RESID 82 (D): CB 39.157 39.157 42.203 -3.046 RESID 82 (D): H 8.314 8.314 7.660 0.654 RESID 83 (K): N 119.224 119.224 124.511 -5.287 RESID 83 (K): HA 3.693 3.693 4.075 -0.382 RESID 83 (K): C 174.124 174.124 176.102 -1.978 RESID 83 (K): CA 52.998 52.998 56.826 -3.828 RESID 83 (K): CB 30.318 30.318 31.275 -0.957 RESID 83 (K): H 7.810 7.810 8.804 -0.994 RESID 84 (E): N 119.676 119.676 119.166 0.510 RESID 84 (E): HA 4.130 4.130 4.421 -0.291 RESID 84 (E): C 173.418 173.418 175.371 -1.953 RESID 84 (E): CA 54.334 54.334 56.197 -1.863 RESID 84 (E): CB 27.270 27.270 30.189 -2.918 RESID 84 (E): H 8.167 8.167 7.926 0.241 RESID 85 (V): N 118.088 118.088 120.921 -2.833 RESID 85 (V): HA 4.362 4.362 4.493 -0.131 RESID 85 (V): CA 56.822 56.822 58.605 -1.783 RESID 85 (V): CB 30.761 30.761 33.931 -3.170 RESID 85 (V): H 6.917 6.917 7.565 -0.648 RESID 87 (G): N 107.536 107.536 109.659 -2.123 RESID 87 (G): C 172.179 172.179 175.153 -2.974 RESID 87 (G): CA 43.267 43.267 45.511 -2.244 RESID 87 (G): H 8.391 8.391 8.399 -0.008 RESID 88 (L): N 118.801 118.801 119.699 -0.898 RESID 88 (L): HA 4.438 4.438 4.185 0.253 RESID 88 (L): CA 52.462 52.462 55.575 -3.113 RESID 88 (L): CB 40.821 40.821 42.221 -1.400 RESID 88 (L): H 7.177 7.177 7.220 -0.043 RESID 89 (V): N 121.225 121.225 120.649 0.576 RESID 89 (V): HA 4.329 4.329 4.324 0.005 RESID 89 (V): CA 58.514 58.514 60.702 -2.188 RESID 89 (V): CB 31.884 31.884 35.629 -3.745 RESID 89 (V): H 8.753 8.753 8.150 0.603 RESID 90 (L): N 129.266 129.266 125.306 3.960 RESID 90 (L): HA 4.055 4.055 4.706 -0.651 RESID 90 (L): C 171.746 171.746 177.389 -5.643 RESID 90 (L): CA 53.465 53.465 55.542 -2.077 RESID 90 (L): CB 40.119 40.119 42.559 -2.440 RESID 90 (L): H 8.620 8.620 8.509 0.111 RESID 91 (M): N 126.101 126.101 123.588 2.513 RESID 91 (M): HA 4.816 4.816 4.396 0.420 RESID 91 (M): CA 50.407 50.407 55.642 -5.234 RESID 91 (M): CB 28.765 28.765 32.472 -3.707 RESID 91 (M): H 8.290 8.290 8.638 -0.348 RESID 92 (Q): N 122.413 122.413 117.625 4.788 RESID 92 (Q): HA 3.929 3.929 4.557 -0.628 RESID 92 (Q): C 172.421 172.421 174.448 -2.027 RESID 92 (Q): CA 55.740 55.740 56.472 -0.732 RESID 92 (Q): CB 26.456 26.456 31.456 -5.000 RESID 92 (Q): H 8.730 8.730 8.538 0.192 RESID 93 (D): N 112.856 112.856 118.814 -5.958 RESID 93 (D): HA 4.479 4.479 4.623 -0.144 RESID 93 (D): CA 51.111 51.111 54.162 -3.051 RESID 93 (D): CB 38.499 38.499 42.969 -4.470 RESID 93 (D): H 8.557 8.557 8.171 0.386 RESID 94 (L): N 117.181 117.181 119.818 -2.637 RESID 94 (L): HA 5.355 5.355 4.514 0.841 RESID 94 (L): CA 49.765 49.765 53.830 -4.065 RESID 94 (L): CB 44.663 44.663 45.353 -0.690 RESID 94 (L): H 7.141 7.141 7.369 -0.228 RESID 95 (A): N 117.634 117.634 123.302 -5.668 RESID 95 (A): HA 4.536 4.536 4.609 -0.073 RESID 95 (A): C 171.930 171.930 174.486 -2.556 RESID 95 (A): CA 48.787 48.787 51.296 -2.509 RESID 95 (A): CB 20.585 20.585 21.266 -0.681 RESID 95 (A): H 8.338 8.338 7.782 0.556 RESID 96 (F): N 117.026 117.026 115.758 1.268 RESID 96 (F): HA 5.582 5.582 5.268 0.314 RESID 96 (F): C 172.303 172.303 174.731 -2.428 RESID 96 (F): CA 54.620 54.620 57.078 -2.458 RESID 96 (F): CB 39.480 39.480 43.834 -4.354 RESID 96 (F): H 9.148 9.148 8.261 0.887 RESID 97 (L): N 125.544 125.544 119.761 5.783 RESID 97 (L): HA 5.507 5.507 4.832 0.675 RESID 97 (L): C 172.103 172.103 174.245 -2.142 RESID 97 (L): CA 50.340 50.340 54.604 -4.264 RESID 97 (L): CB 44.055 44.055 46.822 -2.767 RESID 97 (L): H 9.727 9.727 8.777 0.950 RESID 98 (S): N 119.966 119.966 117.231 2.735 RESID 98 (S): HA 5.017 5.017 4.499 0.518 RESID 98 (S): CA 54.697 54.697 56.196 -1.499 RESID 98 (S): CB 63.504 63.504 65.219 -1.715 RESID 98 (S): H 9.377 9.377 8.088 1.289 RESID 99 (G): N 106.873 106.873 108.400 -1.527 RESID 99 (G): CA 42.725 42.725 45.582 -2.857 RESID 99 (G): H 8.611 8.611 8.517 0.094 RESID 100 (F): N 113.203 113.203 117.559 -4.356 RESID 100 (F): HA 4.573 4.573 4.576 -0.003 RESID 100 (F): CA 49.925 49.925 53.816 -3.892 RESID 100 (F): CB 34.871 34.871 37.309 -2.438 RESID 100 (F): H 6.247 6.247 6.904 -0.657 RESID 101 (P): HA 4.668 4.668 4.748 -0.080 RESID 101 (P): CA 60.482 60.482 61.443 -0.961 RESID 101 (P): CB 29.545 29.545 31.577 -2.032 RESID 102 (P): HA 4.800 4.800 4.585 0.215 RESID 102 (P): C 173.889 173.889 177.937 -4.048 RESID 102 (P): CA 61.121 61.121 64.434 -3.313 RESID 102 (P): CB 28.396 28.396 32.030 -3.634 RESID 103 (T): N 107.723 107.723 112.779 -5.056 RESID 103 (T): HA 4.032 4.032 4.208 -0.176 RESID 103 (T): CA 59.347 59.347 62.626 -3.279 RESID 103 (T): CB 65.694 65.694 68.031 -2.337 RESID 103 (T): H 7.083 7.083 8.464 -1.381 RESID 104 (F): N 120.962 120.962 121.034 -0.072 RESID 104 (F): HA 4.450 4.450 4.668 -0.218 RESID 104 (F): CA 55.302 55.302 57.760 -2.458 RESID 104 (F): CB 36.013 36.013 40.667 -4.654 RESID 104 (F): H 7.658 7.658 7.729 -0.071 RESID 105 (K): N 121.498 121.498 120.995 0.503 RESID 105 (K): HA 4.469 4.469 4.585 -0.116 RESID 105 (K): C 172.995 172.995 175.682 -2.687 RESID 105 (K): CA 53.096 53.096 55.997 -2.901 RESID 105 (K): CB 32.327 32.327 33.392 -1.065 RESID 105 (K): H 8.578 8.578 8.466 0.112 RESID 106 (E): N 116.935 116.935 117.235 -0.300 RESID 106 (E): HA 4.870 4.870 4.566 0.304 RESID 106 (E): CA 51.743 51.743 55.180 -3.437 RESID 106 (E): CB 30.364 30.364 31.623 -1.259 RESID 106 (E): H 7.630 7.630 7.676 -0.046 RESID 107 (T): N 119.621 119.621 113.910 5.711 RESID 107 (T): HA 4.079 4.079 4.057 0.022 RESID 107 (T): CA 65.559 65.559 65.002 0.557 RESID 107 (T): CB 64.256 64.256 68.951 -4.694 RESID 107 (T): H 8.999 8.999 8.498 0.501 RESID 108 (N): N 118.158 118.158 118.962 -0.804 RESID 108 (N): HA 4.325 4.325 4.430 -0.105 RESID 108 (N): C 174.526 174.526 177.646 -3.120 RESID 108 (N): CA 53.805 53.805 56.047 -2.242 RESID 108 (N): CB 35.373 35.373 37.781 -2.408 RESID 108 (N): H 8.955 8.955 8.444 0.511 RESID 109 (Q): N 117.945 117.945 119.094 -1.149 RESID 109 (Q): HA 4.061 4.061 4.004 0.057 RESID 109 (Q): C 175.146 175.146 178.623 -3.477 RESID 109 (Q): CA 55.349 55.349 58.845 -3.496 RESID 109 (Q): CB 26.637 26.637 28.716 -2.079 RESID 109 (Q): H 7.373 7.373 8.001 -0.628 RESID 110 (L): N 117.444 117.444 117.236 0.208 RESID 110 (L): HA 3.638 3.638 4.511 -0.873 RESID 110 (L): C 174.946 174.946 179.109 -4.163 RESID 110 (L): CA 54.047 54.047 57.336 -3.289 RESID 110 (L): CB 39.059 39.059 41.129 -2.070 RESID 110 (L): H 6.911 6.911 7.812 -0.901 RESID 111 (K): N 117.394 117.394 119.831 -2.437 RESID 111 (K): HA 3.486 3.486 3.986 -0.500 RESID 111 (K): CA 57.653 57.653 59.358 -1.705 RESID 111 (K): CB 30.445 30.445 32.192 -1.747 RESID 111 (K): H 8.114 8.114 8.386 -0.272 RESID 112 (T): N 107.342 107.342 109.067 -1.725 RESID 112 (T): HA 4.087 4.087 4.532 -0.445 RESID 112 (T): C 172.243 172.243 174.277 -2.034 RESID 112 (T): CA 61.479 61.479 61.915 -0.436 RESID 112 (T): CB 66.694 66.694 69.166 -2.473 RESID 112 (T): H 7.261 7.261 7.475 -0.214 RESID 113 (K): N 118.725 118.725 120.440 -1.715 RESID 113 (K): HA 4.470 4.470 4.616 -0.146 RESID 113 (K): C 173.361 173.361 176.506 -3.145 RESID 113 (K): CA 51.574 51.574 55.601 -4.027 RESID 113 (K): CB 30.634 30.634 34.311 -3.677 RESID 113 (K): H 7.190 7.190 8.070 -0.880 RESID 114 (L): N 119.469 119.469 123.256 -3.787 RESID 114 (L): HA 4.140 4.140 4.406 -0.266 RESID 114 (L): CA 50.674 50.674 53.665 -2.991 RESID 114 (L): CB 39.043 39.043 41.399 -2.356 RESID 114 (L): H 7.116 7.116 7.459 -0.343 RESID 115 (P): HA 4.572 4.572 4.619 -0.047 RESID 115 (P): C 175.325 175.325 178.138 -2.813 RESID 115 (P): CA 60.048 60.048 62.115 -2.067 RESID 115 (P): CB 29.583 29.583 32.800 -3.217 RESID 116 (E): N 125.753 125.753 122.193 3.560 RESID 116 (E): HA 4.115 4.115 4.023 0.092 RESID 116 (E): CA 56.958 56.958 60.475 -3.517 RESID 116 (E): CB 26.981 26.981 29.369 -2.388 RESID 116 (E): H 9.130 9.130 9.061 0.069 RESID 117 (N): N 115.318 115.318 115.618 -0.300 RESID 117 (N): HA 4.375 4.375 4.440 -0.065 RESID 117 (N): C 172.675 172.675 176.518 -3.843 RESID 117 (N): CA 52.663 52.663 54.968 -2.305 RESID 117 (N): CB 34.637 34.637 38.267 -3.630 RESID 117 (N): H 8.767 8.767 8.569 0.198 RESID 118 (L): N 117.316 117.316 118.110 -0.794 RESID 118 (L): HA 4.347 4.347 4.615 -0.268 RESID 118 (L): CA 53.577 53.577 54.683 -1.106 RESID 118 (L): CB 41.273 41.273 43.397 -2.124 RESID 118 (L): H 7.445 7.445 7.651 -0.206 RESID 119 (S): N 113.505 113.505 114.296 -0.791 RESID 119 (S): HA 3.871 3.871 4.543 -0.672 RESID 119 (S): C 172.947 172.947 173.286 -0.339 RESID 119 (S): CA 58.516 58.516 58.051 0.465 RESID 119 (S): CB 60.179 60.179 63.417 -3.238 RESID 119 (S): H 8.545 8.545 8.063 0.482 RESID 120 (S): N 111.486 111.486 118.431 -6.945 RESID 120 (S): HA 4.345 4.345 4.576 -0.231 RESID 120 (S): CA 57.020 57.020 59.776 -2.756 RESID 120 (S): CB 60.870 60.870 64.317 -3.447 RESID 120 (S): H 7.889 7.889 8.499 -0.610 RESID 121 (K): N 118.294 118.294 121.379 -3.085 RESID 121 (K): HA 4.615 4.615 4.694 -0.079 RESID 121 (K): C 173.510 173.510 174.506 -0.996 RESID 121 (K): CA 54.200 54.200 55.844 -1.644 RESID 121 (K): CB 33.891 33.891 33.091 0.800 RESID 121 (K): H 7.632 7.632 8.251 -0.619 RESID 122 (V): N 110.300 110.300 114.018 -3.718 RESID 122 (V): HA 5.213 5.213 4.824 0.389 RESID 122 (V): CA 55.452 55.452 59.651 -4.199 RESID 122 (V): CB 33.601 33.601 34.656 -1.055 RESID 122 (V): H 7.308 7.308 7.412 -0.104 RESID 123 (K): N 119.285 119.285 118.680 0.605 RESID 123 (K): HA 4.556 4.556 4.668 -0.112 RESID 123 (K): C 173.165 173.165 173.909 -0.744 RESID 123 (K): CA 51.695 51.695 55.369 -3.674 RESID 123 (K): CB 32.894 32.894 36.992 -4.098 RESID 123 (K): H 8.740 8.740 8.439 0.301 RESID 124 (L): N 126.921 126.921 121.905 5.016 RESID 124 (L): HA 4.127 4.127 4.384 -0.257 RESID 124 (L): C 172.462 172.462 176.048 -3.586 RESID 124 (L): CA 52.549 52.549 54.588 -2.039 RESID 124 (L): CB 39.328 39.328 42.718 -3.390 RESID 124 (L): H 9.050 9.050 8.431 0.619 RESID 125 (L): N 126.099 126.099 119.123 6.976 RESID 125 (L): HA 4.317 4.317 4.566 -0.249 RESID 125 (L): C 173.981 173.981 175.926 -1.945 RESID 125 (L): CA 53.464 53.464 54.656 -1.192 RESID 125 (L): CB 39.649 39.649 42.239 -2.590 RESID 125 (L): H 8.681 8.681 8.465 0.216 RESID 126 (Q): N 113.030 113.030 119.160 -6.130 RESID 126 (Q): HA 4.371 4.371 4.411 -0.040 RESID 126 (Q): CA 52.134 52.134 56.323 -4.189 RESID 126 (Q): CB 31.027 31.027 30.569 0.458 RESID 126 (Q): H 7.044 7.044 7.827 -0.783 RESID 127 (L): N 126.206 126.206 124.795 1.411 RESID 127 (L): HA 4.475 4.475 4.904 -0.429 RESID 127 (L): CA 52.003 52.003 53.704 -1.701 RESID 127 (L): CB 42.676 42.676 45.210 -2.534 RESID 127 (L): H 8.423 8.423 8.049 0.374 RESID 128 (Y): N 127.886 127.886 121.945 5.941 RESID 128 (Y): HA 4.921 4.921 4.680 0.241 RESID 128 (Y): CA 54.184 54.184 58.401 -4.217 RESID 128 (Y): CB 34.272 34.272 40.178 -5.906 RESID 128 (Y): H 9.060 9.060 8.196 0.864 RESID 129 (S): N 120.191 120.191 117.614 2.577 RESID 129 (S): HA 4.039 4.039 4.380 -0.341 RESID 129 (S): CA 52.327 52.327 59.598 -7.271 RESID 129 (S): CB 60.236 60.236 63.624 -3.388 RESID 129 (S): H 8.673 8.673 8.759 -0.086 RESID 130 (E): N 121.619 121.619 119.257 2.362 RESID 130 (E): HA 4.197 4.197 4.385 -0.188 RESID 130 (E): C 174.506 174.506 174.953 -0.447 RESID 130 (E): CA 56.326 56.326 56.681 -0.355 RESID 130 (E): CB 26.352 26.352 30.233 -3.881 RESID 130 (E): H 9.215 9.215 8.277 0.938 RESID 131 (A): N 119.654 119.654 122.913 -3.259 RESID 131 (A): HA 4.445 4.445 4.426 0.019 RESID 131 (A): C 173.627 173.627 176.877 -3.250 RESID 131 (A): CA 48.899 48.899 51.986 -3.087 RESID 131 (A): CB 17.914 17.914 19.423 -1.509 RESID 131 (A): H 7.482 7.482 8.189 -0.707 RESID 132 (S): N 112.146 112.146 115.049 -2.903 RESID 132 (S): HA 3.798 3.798 4.936 -1.138 RESID 132 (S): C 170.185 170.185 173.370 -3.185 RESID 132 (S): CA 56.274 56.274 57.948 -1.674 RESID 132 (S): CB 58.940 58.940 62.917 -3.977 RESID 132 (S): H 7.971 7.971 8.342 -0.371 RESID 133 (V): N 113.757 113.757 120.447 -6.690 RESID 133 (V): HA 5.276 5.276 4.504 0.772 RESID 133 (V): C 171.163 171.163 174.032 -2.869 RESID 133 (V): CA 56.800 56.800 61.607 -4.807 RESID 133 (V): CB 34.311 34.311 36.020 -1.708 RESID 133 (V): H 7.553 7.553 8.057 -0.504 RESID 134 (A): N 125.522 125.522 126.101 -0.579 RESID 134 (A): HA 5.484 5.484 5.426 0.058 RESID 134 (A): CA 47.415 47.415 50.205 -2.790 RESID 134 (A): CB 20.194 20.194 22.881 -2.687 RESID 134 (A): H 9.717 9.717 8.499 1.218 RESID 135 (L): N 124.257 124.257 120.929 3.328 RESID 135 (L): HA 4.671 4.671 4.687 -0.016 RESID 135 (L): CA 63.200 63.200 54.044 9.156 RESID 135 (L): CB 42.726 42.726 45.078 -2.352 RESID 135 (L): H 8.939 8.939 8.717 0.222 RESID 136 (L): N 125.422 125.422 117.044 8.378 RESID 136 (L): HA 4.979 4.979 4.730 0.249 RESID 136 (L): C 171.568 171.568 174.450 -2.882 RESID 136 (L): CA 49.953 49.953 53.870 -3.917 RESID 136 (L): CB 42.798 42.798 47.192 -4.394 RESID 136 (L): H 9.236 9.236 8.013 1.223 RESID 137 (K): N 120.142 120.142 121.555 -1.413 RESID 137 (K): HA 5.012 5.012 4.806 0.206 RESID 137 (K): CA 51.398 51.398 54.403 -3.005 RESID 137 (K): CB 33.145 33.145 34.918 -1.773 RESID 137 (K): H 8.807 8.807 8.043 0.764 RESID 138 (L): N 128.557 128.557 122.819 5.738 RESID 138 (L): HA 4.273 4.273 5.039 -0.766 RESID 138 (L): C 173.512 173.512 175.595 -2.083 RESID 138 (L): CA 52.289 52.289 53.682 -1.393 RESID 138 (L): CB 39.208 39.208 44.609 -5.401 RESID 138 (L): H 8.717 8.717 8.475 0.242 RESID 139 (N): N 122.417 122.417 116.146 6.271 RESID 139 (N): HA 4.332 4.332 4.842 -0.510 RESID 139 (N): C 173.325 173.325 174.816 -1.491 RESID 139 (N): CA 52.778 52.778 52.997 -0.219 RESID 139 (N): CB 34.957 34.957 40.599 -5.642 RESID 139 (N): H 8.156 8.156 8.357 -0.201 RESID 140 (N): N 117.053 117.053 118.885 -1.832 RESID 140 (N): HA 5.035 5.035 5.266 -0.231 RESID 140 (N): CA 47.711 47.711 50.200 -2.489 RESID 140 (N): CB 37.855 37.855 39.297 -1.442 RESID 140 (N): H 9.065 9.065 8.184 0.881 RESID 141 (P): HA 4.204 4.204 4.443 -0.239 RESID 141 (P): CA 62.720 62.720 64.488 -1.768 RESID 141 (P): CB 28.283 28.283 32.053 -3.770 RESID 142 (K): N 116.432 116.432 118.026 -1.594 RESID 142 (K): HA 4.207 4.207 4.025 0.182 RESID 142 (K): C 175.296 175.296 177.322 -2.026 RESID 142 (K): CA 55.710 55.710 59.705 -3.995 RESID 142 (K): CB 29.504 29.504 31.863 -2.359 RESID 142 (K): H 8.096 8.096 8.395 -0.299 RESID 143 (D): N 118.624 118.624 116.984 1.640 RESID 143 (D): HA 4.578 4.578 4.737 -0.159 RESID 143 (D): CA 53.559 53.559 56.066 -2.507 RESID 143 (D): CB 38.271 38.271 41.913 -3.642 RESID 143 (D): H 8.263 8.263 7.698 0.565 RESID 144 (F): N 120.181 120.181 123.252 -3.071 RESID 144 (F): HA 3.794 3.794 4.020 -0.226 RESID 144 (F): CA 60.081 60.081 61.425 -1.344 RESID 144 (F): CB 36.538 36.538 39.089 -2.551 RESID 144 (F): H 7.802 7.802 7.781 0.021 RESID 145 (Q): N 116.568 116.568 117.000 -0.432 RESID 145 (Q): HA 3.996 3.996 3.871 0.125 RESID 145 (Q): C 175.416 175.416 177.524 -2.108 RESID 145 (Q): CA 56.261 56.261 58.788 -2.527 RESID 145 (Q): CB 25.574 25.574 28.556 -2.982 RESID 145 (Q): H 8.160 8.160 8.149 0.011 RESID 146 (E): N 118.425 118.425 117.903 0.522 RESID 146 (E): HA 4.079 4.079 4.231 -0.152 RESID 146 (E): C 176.044 176.044 179.132 -3.088 RESID 146 (E): CA 55.748 55.748 57.666 -1.917 RESID 146 (E): CB 27.020 27.020 30.018 -2.998 RESID 146 (E): H 7.687 7.687 7.642 0.045 RESID 147 (L): N 119.274 119.274 123.111 -3.837 RESID 147 (L): HA 3.974 3.974 4.002 -0.028 RESID 147 (L): CA 54.492 54.492 57.632 -3.140 RESID 147 (L): CB 39.483 39.483 41.322 -1.839 RESID 147 (L): H 7.906 7.906 8.431 -0.525 RESID 148 (N): N 115.796 115.796 118.687 -2.891 RESID 148 (N): HA 4.416 4.416 4.218 0.198 RESID 148 (N): CA 51.937 51.937 55.565 -3.628 RESID 148 (N): CB 37.015 37.015 38.404 -1.389 RESID 148 (N): H 7.831 7.831 8.218 -0.387 RESID 149 (K): N 118.676 118.676 116.512 2.164 RESID 149 (K): HA 4.213 4.213 4.486 -0.273 RESID 149 (K): CA 54.505 54.505 55.178 -0.673 RESID 149 (K): CB 30.369 30.369 32.429 -2.060 RESID 149 (K): H 7.563 7.563 7.382 0.181 RESID 150 (Q): N 119.042 119.042 121.521 -2.479 RESID 150 (Q): HA 4.244 4.244 4.240 0.004 RESID 150 (Q): CA 53.800 53.800 57.043 -3.243 RESID 150 (Q): CB 26.378 26.378 29.017 -2.639 RESID 150 (Q): H 7.916 7.916 7.824 0.092 RESID 151 (T): N 113.584 113.584 112.290 1.294 RESID 151 (T): HA 4.249 4.249 4.432 -0.183 RESID 151 (T): CA 60.157 60.157 62.061 -1.904 RESID 151 (T): CB 66.718 66.718 69.402 -2.684 RESID 151 (T): H 8.035 8.035 8.373 -0.338 RESID 152 (K): N 121.773 121.773 121.419 0.354 RESID 152 (K): HA 4.262 4.262 4.673 -0.411 RESID 152 (K): C 174.612 174.612 175.742 -1.130 RESID 152 (K): CA 54.295 54.295 54.833 -0.538 RESID 152 (K): CB 30.028 30.028 34.479 -4.451 RESID 152 (K): H 8.072 8.072 7.708 0.364 RESID 153 (K): N 119.573 119.573 122.226 -2.653 RESID 153 (K): HA 4.217 4.217 4.262 -0.045 RESID 153 (K): C 173.729 173.729 176.143 -2.414 RESID 153 (K): CA 54.498 54.498 57.450 -2.952 RESID 153 (K): CB 29.906 29.906 31.904 -1.998 RESID 153 (K): H 8.035 8.035 8.588 -0.553 RESID 154 (N): N 116.954 116.954 120.738 -3.784 RESID 154 (N): HA 4.769 4.769 4.718 0.051 RESID 154 (N): CA 51.500 51.500 53.398 -1.898 RESID 154 (N): CB 36.417 36.417 40.358 -3.941 RESID 154 (N): H 8.115 8.115 8.771 -0.656 RESID 155 (M): N 121.588 121.588 120.921 0.667 RESID 155 (M): HA 4.728 4.728 4.666 0.062 RESID 155 (M): C 171.622 171.622 174.883 -3.261 RESID 155 (M): CA 52.041 52.041 55.663 -3.622 RESID 155 (M): CB 31.515 31.515 34.107 -2.592 RESID 155 (M): H 8.247 8.247 7.990 0.257 RESID 156 (T): N 112.525 112.525 114.472 -1.947 RESID 156 (T): HA 5.246 5.246 4.949 0.297 RESID 156 (T): C 171.869 171.869 172.979 -1.110 RESID 156 (T): CA 57.090 57.090 61.080 -3.990 RESID 156 (T): CB 70.166 70.166 71.607 -1.441 RESID 156 (T): H 7.868 7.868 8.369 -0.501 RESID 157 (I): N 118.302 118.302 120.985 -2.683 RESID 157 (I): HA 4.239 4.239 4.446 -0.206 RESID 157 (I): C 172.628 172.628 175.263 -2.635 RESID 157 (I): CA 59.052 59.052 60.434 -1.382 RESID 157 (I): CB 39.243 39.243 42.294 -3.051 RESID 157 (I): H 8.386 8.386 8.747 -0.361 RESID 158 (D): N 128.218 128.218 127.245 0.973 RESID 158 (D): HA 4.337 4.337 4.424 -0.087 RESID 158 (D): C 173.321 173.321 176.363 -3.042 RESID 158 (D): CA 52.762 52.762 55.598 -2.836 RESID 158 (D): CB 37.115 37.115 40.197 -3.082 RESID 158 (D): H 9.300 9.300 9.037 0.263 RESID 159 (G): N 102.560 102.560 103.131 -0.571 RESID 159 (G): CA 42.883 42.883 45.128 -2.245 RESID 159 (G): H 8.469 8.469 8.275 0.194 RESID 160 (K): N 121.770 121.770 122.282 -0.512 RESID 160 (K): HA 4.566 4.566 4.609 -0.043 RESID 160 (K): C 172.868 172.868 175.843 -2.975 RESID 160 (K): CA 52.688 52.688 54.565 -1.877 RESID 160 (K): CB 30.130 30.130 34.054 -3.924 RESID 160 (K): H 8.034 8.034 7.839 0.195 RESID 161 (E): N 123.150 123.150 124.383 -1.233 RESID 161 (E): HA 4.266 4.266 4.580 -0.314 RESID 161 (E): C 173.610 173.610 176.342 -2.732 RESID 161 (E): CA 54.388 54.388 57.583 -3.195 RESID 161 (E): CB 28.018 28.018 30.720 -2.702 RESID 161 (E): H 8.551 8.551 8.649 -0.098 RESID 162 (L): N 123.255 123.255 118.954 4.301 RESID 162 (L): HA 4.939 4.939 4.626 0.313 RESID 162 (L): C 173.609 173.609 176.255 -2.646 RESID 162 (L): CA 50.918 50.918 53.837 -2.918 RESID 162 (L): CB 41.030 41.030 45.287 -4.257 RESID 162 (L): H 8.332 8.332 8.257 0.075 RESID 163 (T): N 115.587 115.587 112.519 3.068 RESID 163 (T): HA 4.536 4.536 4.646 -0.110 RESID 163 (T): C 170.428 170.428 172.731 -2.303 RESID 163 (T): CA 59.334 59.334 59.702 -0.368 RESID 163 (T): CB 68.883 68.883 70.854 -1.971 RESID 163 (T): H 8.541 8.541 7.975 0.566 RESID 164 (I): N 127.058 127.058 121.765 5.293 RESID 164 (I): HA 5.164 5.164 4.434 0.730 RESID 164 (I): CA 56.814 56.814 60.532 -3.718 RESID 164 (I): CB 37.130 37.130 39.748 -2.618 RESID 164 (I): H 8.871 8.871 8.547 0.324 RESID 165 (S): N 122.727 122.727 123.661 -0.934 RESID 165 (S): HA 5.305 5.305 4.801 0.504 RESID 165 (S): CA 53.505 53.505 57.107 -3.602 RESID 165 (S): CB 61.937 61.937 62.936 -0.999 RESID 165 (S): H 9.327 9.327 8.502 0.825 RESID 166 (P): HA 4.320 4.320 4.447 -0.127 RESID 166 (P): C 170.973 170.973 175.343 -4.370 RESID 166 (P): CA 60.363 60.363 62.848 -2.485 RESID 166 (P): CB 29.866 29.866 32.263 -2.397 RESID 167 (A): N 120.909 120.909 120.971 -0.062 RESID 167 (A): HA 4.809 4.809 4.714 0.095 RESID 167 (A): CA 47.629 47.629 51.085 -3.456 RESID 167 (A): CB 20.021 20.021 22.486 -2.465 RESID 167 (A): H 8.258 8.258 7.766 0.492 RESID 168 (Y): N 117.928 117.928 118.030 -0.102 RESID 168 (Y): HA 5.123 5.123 5.272 -0.149 RESID 168 (Y): C 171.450 171.450 173.882 -2.432 RESID 168 (Y): CA 53.412 53.412 56.232 -2.820 RESID 168 (Y): CB 40.023 40.023 42.397 -2.373 RESID 168 (Y): H 8.300 8.300 7.899 0.401 RESID 169 (L): N 123.466 123.466 122.331 1.135 RESID 169 (L): HA 5.030 5.030 4.726 0.304 RESID 169 (L): C 172.024 172.024 174.766 -2.742 RESID 169 (L): CA 51.286 51.286 54.062 -2.776 RESID 169 (L): CB 42.944 42.944 44.114 -1.170 RESID 169 (L): H 9.295 9.295 8.836 0.459 RESID 170 (L): N 126.697 126.697 125.444 1.253 RESID 170 (L): HA 4.618 4.618 4.535 0.083 RESID 170 (L): CA 50.887 50.887 53.715 -2.828 RESID 170 (L): CB 42.678 42.678 43.771 -1.093 RESID 170 (L): H 8.660 8.660 8.518 0.142 RESID 171 (W): N 124.921 124.921 123.593 1.328 RESID 171 (W): HA 5.088 5.088 5.179 -0.091 RESID 171 (W): C 172.381 172.381 175.782 -3.401 RESID 171 (W): CA 54.029 54.029 54.411 -0.382 RESID 171 (W): CB 28.203 28.203 30.458 -2.255 RESID 171 (W): H 8.373 8.373 7.742 0.631 N HA C CA CB H RESID 6 (L): -3.169 0.379 -3.452 -3.044 -1.150 0.015 RESID 7 (V): 2.233 0.463 -2.218 -3.460 -2.825 1.050 RESID 8 (L): 2.562 0.526 -3.441 -2.490 -4.691 0.516 RESID 9 (D): 1.328 0.138 ----- -3.412 1.178 0.155 RESID 10 (P): ----- 0.598 -2.611 -1.722 -0.261 ----- RESID 11 (A): -3.250 -0.464 -0.512 -1.878 -3.392 -0.674 RESID 12 (L): -5.557 -0.243 ----- -2.589 -3.728 0.156 RESID 13 (P): ----- -0.246 ----- -1.583 -2.716 ----- RESID 14 (A): 0.328 -0.066 -4.088 -2.914 -2.290 -0.029 RESID 15 (N): -3.453 -0.151 -2.421 -2.817 -4.168 -0.043 RESID 16 (I): -0.010 0.077 ----- -3.277 -3.597 -0.079 RESID 17 (T): 3.624 0.220 -2.684 -2.243 -1.986 0.586 RESID 18 (L): 1.337 -0.185 -0.886 -1.735 -1.585 0.063 RESID 19 (K): 0.060 -0.336 ----- -0.750 -2.866 0.465 RESID 20 (D): -3.203 -0.131 -2.159 -0.758 -1.682 -0.100 RESID 21 (L): -1.655 -0.026 ----- -2.495 -2.188 -0.098 RESID 23 (S): -3.443 -0.077 ----- -2.825 -2.996 -0.071 RESID 24 (L): 4.743 -0.311 ----- -1.387 -2.362 -0.264 RESID 25 (Y): -2.623 -0.315 ----- -3.241 -0.942 0.322 RESID 26 (P): ----- 0.285 -2.021 -2.712 -2.466 ----- RESID 27 (S): -0.679 0.498 ----- -2.527 -2.225 0.311 RESID 28 (F): 2.483 -0.110 ----- -5.255 -6.670 0.957 RESID 29 (H): -2.958 -0.138 -3.548 -1.488 -2.069 -0.408 RESID 30 (S): -0.634 0.177 -2.924 -3.455 -3.427 -0.002 RESID 31 (A): 1.841 -0.804 ----- -1.317 -3.200 0.284 RESID 32 (S): 1.660 -0.068 -1.555 -2.727 -2.031 0.533 RESID 33 (D): -2.447 -0.174 -2.506 -2.337 -2.460 -0.161 RESID 34 (I): -3.886 0.592 -3.487 -3.500 -3.080 0.398 RESID 35 (F): -1.780 -0.116 ----- -2.741 -3.371 0.175 RESID 36 (N): -2.321 1.038 ----- -4.292 -2.778 -0.022 RESID 37 (V): -1.134 -0.021 -2.729 -3.340 -1.780 0.020 RESID 38 (A): 3.118 0.022 ----- -1.735 -3.408 0.613 RESID 39 (K): 2.143 -0.410 ----- -2.402 -2.405 0.616 RESID 40 (P): ----- -0.271 -2.644 -2.559 -2.730 ----- RESID 41 (K): -0.256 -0.449 ----- -1.045 -4.555 0.493 RESID 42 (N): -4.338 -0.157 ----- -1.245 -2.261 0.011 RESID 43 (P): ----- 0.148 -3.279 -1.816 -2.722 ----- RESID 44 (S): -0.638 -0.034 ----- -2.251 -2.856 -0.250 RESID 45 (T): 1.792 0.100 -3.781 -2.768 -2.812 0.602 RESID 46 (N): -6.584 0.451 -2.609 -5.008 -0.485 -0.354 RESID 47 (V): -1.742 -0.061 -1.126 -1.357 -3.514 0.320 RESID 48 (S): 1.577 0.219 ----- -2.284 -3.604 0.555 RESID 49 (V): 7.141 0.341 -2.647 -2.060 -4.816 0.867 RESID 50 (V): 6.334 -0.269 -2.776 -1.843 -4.997 0.819 RESID 51 (V): 1.895 0.014 ----- -3.232 -2.665 -0.641 RESID 52 (F): -3.794 -0.156 ----- 1.564 -0.438 -0.826 RESID 53 (D): -2.625 0.155 -2.349 -3.491 -2.159 0.850 RESID 54 (S): -1.511 0.262 ----- -3.365 -0.832 -0.112 RESID 55 (T): 0.958 0.039 -2.781 -3.192 -2.844 0.380 RESID 56 (K): 3.654 0.018 -2.717 -2.642 -2.694 0.649 RESID 57 (D): 0.097 -0.270 ----- -1.111 -4.416 0.117 RESID 58 (V): -0.466 -0.412 ----- -3.871 -3.341 -0.021 RESID 59 (E): 2.391 0.039 ----- -2.768 -2.248 -0.430 RESID 60 (D): 0.524 0.005 ----- -1.608 -2.603 0.169 RESID 61 (A): 1.404 0.286 -1.368 -2.133 0.074 0.173 RESID 62 (H): 0.281 -0.221 ----- -2.779 -0.331 0.397 RESID 63 (S): 0.224 -0.037 -3.266 -1.431 -2.350 0.473 RESID 64 (G): -3.726 ----- ----- -3.811 ----- 0.197 RESID 65 (L): 2.555 -0.230 ----- -1.081 -1.785 -0.046 RESID 66 (L): 0.921 -0.203 ----- -1.824 -0.807 0.520 RESID 67 (K): -1.090 -0.160 ----- -1.766 -2.995 -0.299 RESID 68 (G): -1.480 ----- -2.674 -3.036 ----- -0.526 RESID 69 (N): -0.445 -0.076 -0.636 -2.384 -4.014 0.511 RESID 70 (S): 0.587 -0.426 -1.952 -1.560 -4.546 -0.122 RESID 71 (R): 0.558 -0.016 ----- -2.482 -2.466 -0.087 RESID 72 (Q): 4.216 -0.003 -1.345 -1.543 -4.256 0.090 RESID 73 (T): 5.513 -0.109 -2.732 -1.159 -3.163 0.524 RESID 74 (V): 6.482 0.210 -2.391 -2.262 -3.267 -0.275 RESID 75 (W): 2.253 -0.114 -3.392 -2.208 -2.527 0.105 RESID 76 (R): 2.602 0.146 ----- -1.780 -2.362 -0.234 RESID 77 (G): 1.547 ----- -2.977 -1.931 ----- -0.141 RESID 78 (Y): -5.093 0.408 ----- -3.103 -0.616 0.389 RESID 79 (L): -4.559 0.809 -2.449 -4.474 -0.163 0.089 RESID 80 (T): 1.948 0.730 -4.899 -4.165 -2.051 1.253 RESID 81 (T): -0.515 0.347 -1.093 -3.477 -1.447 -1.059 RESID 82 (D): 2.000 -0.369 ----- -2.245 -3.046 0.654 RESID 83 (K): -5.287 -0.382 -1.978 -3.828 -0.957 -0.994 RESID 84 (E): 0.510 -0.291 -1.953 -1.863 -2.918 0.241 RESID 85 (V): -2.833 -0.131 ----- -1.783 -3.170 -0.648 RESID 87 (G): -2.123 ----- -2.974 -2.244 ----- -0.008 RESID 88 (L): -0.898 0.253 ----- -3.113 -1.400 -0.043 RESID 89 (V): 0.576 0.005 ----- -2.188 -3.745 0.603 RESID 90 (L): 3.960 -0.651 -5.643 -2.077 -2.440 0.111 RESID 91 (M): 2.513 0.420 ----- -5.234 -3.707 -0.348 RESID 92 (Q): 4.788 -0.628 -2.027 -0.732 -5.000 0.192 RESID 93 (D): -5.958 -0.144 ----- -3.051 -4.470 0.386 RESID 94 (L): -2.637 0.841 ----- -4.065 -0.690 -0.228 RESID 95 (A): -5.668 -0.073 -2.556 -2.509 -0.681 0.556 RESID 96 (F): 1.268 0.314 -2.428 -2.458 -4.354 0.887 RESID 97 (L): 5.783 0.675 -2.142 -4.264 -2.767 0.950 RESID 98 (S): 2.735 0.518 ----- -1.499 -1.715 1.289 RESID 99 (G): -1.527 ----- ----- -2.857 ----- 0.094 RESID 100 (F): -4.356 -0.003 ----- -3.892 -2.438 -0.657 RESID 101 (P): ----- -0.080 ----- -0.961 -2.032 ----- RESID 102 (P): ----- 0.215 -4.048 -3.313 -3.634 ----- RESID 103 (T): -5.056 -0.176 ----- -3.279 -2.337 -1.381 RESID 104 (F): -0.072 -0.218 ----- -2.458 -4.654 -0.071 RESID 105 (K): 0.503 -0.116 -2.687 -2.901 -1.065 0.112 RESID 106 (E): -0.300 0.304 ----- -3.437 -1.259 -0.046 RESID 107 (T): 5.711 0.022 ----- 0.557 -4.694 0.501 RESID 108 (N): -0.804 -0.105 -3.120 -2.242 -2.408 0.511 RESID 109 (Q): -1.149 0.057 -3.477 -3.496 -2.079 -0.628 RESID 110 (L): 0.208 -0.873 -4.163 -3.289 -2.070 -0.901 RESID 111 (K): -2.437 -0.500 ----- -1.705 -1.747 -0.272 RESID 112 (T): -1.725 -0.445 -2.034 -0.436 -2.473 -0.214 RESID 113 (K): -1.715 -0.146 -3.145 -4.027 -3.677 -0.880 RESID 114 (L): -3.787 -0.266 ----- -2.991 -2.356 -0.343 RESID 115 (P): ----- -0.047 -2.813 -2.067 -3.217 ----- RESID 116 (E): 3.560 0.092 ----- -3.517 -2.388 0.069 RESID 117 (N): -0.300 -0.065 -3.843 -2.305 -3.630 0.198 RESID 118 (L): -0.794 -0.268 ----- -1.106 -2.124 -0.206 RESID 119 (S): -0.791 -0.672 -0.339 0.465 -3.238 0.482 RESID 120 (S): -6.945 -0.231 ----- -2.756 -3.447 -0.610 RESID 121 (K): -3.085 -0.079 -0.996 -1.644 0.800 -0.619 RESID 122 (V): -3.718 0.389 ----- -4.199 -1.055 -0.104 RESID 123 (K): 0.605 -0.112 -0.744 -3.674 -4.098 0.301 RESID 124 (L): 5.016 -0.257 -3.586 -2.039 -3.390 0.619 RESID 125 (L): 6.976 -0.249 -1.945 -1.192 -2.590 0.216 RESID 126 (Q): -6.130 -0.040 ----- -4.189 0.458 -0.783 RESID 127 (L): 1.411 -0.429 ----- -1.701 -2.534 0.374 RESID 128 (Y): 5.941 0.241 ----- -4.217 -5.906 0.864 RESID 129 (S): 2.577 -0.341 ----- -7.271 -3.388 -0.086 RESID 130 (E): 2.362 -0.188 -0.447 -0.355 -3.881 0.938 RESID 131 (A): -3.259 0.019 -3.250 -3.087 -1.509 -0.707 RESID 132 (S): -2.903 -1.138 -3.185 -1.674 -3.977 -0.371 RESID 133 (V): -6.690 0.772 -2.869 -4.807 -1.708 -0.504 RESID 134 (A): -0.579 0.058 ----- -2.790 -2.687 1.218 RESID 135 (L): 3.328 -0.016 ----- 9.156 -2.352 0.222 RESID 136 (L): 8.378 0.249 -2.882 -3.917 -4.394 1.223 RESID 137 (K): -1.413 0.206 ----- -3.005 -1.773 0.764 RESID 138 (L): 5.738 -0.766 -2.083 -1.393 -5.401 0.242 RESID 139 (N): 6.271 -0.510 -1.491 -0.219 -5.642 -0.201 RESID 140 (N): -1.832 -0.231 ----- -2.489 -1.442 0.881 RESID 141 (P): ----- -0.239 ----- -1.768 -3.770 ----- RESID 142 (K): -1.594 0.182 -2.026 -3.995 -2.359 -0.299 RESID 143 (D): 1.640 -0.159 ----- -2.507 -3.642 0.565 RESID 144 (F): -3.071 -0.226 ----- -1.344 -2.551 0.021 RESID 145 (Q): -0.432 0.125 -2.108 -2.527 -2.982 0.011 RESID 146 (E): 0.522 -0.152 -3.088 -1.917 -2.998 0.045 RESID 147 (L): -3.837 -0.028 ----- -3.140 -1.839 -0.525 RESID 148 (N): -2.891 0.198 ----- -3.628 -1.389 -0.387 RESID 149 (K): 2.164 -0.273 ----- -0.673 -2.060 0.181 RESID 150 (Q): -2.479 0.004 ----- -3.243 -2.639 0.092 RESID 151 (T): 1.294 -0.183 ----- -1.904 -2.684 -0.338 RESID 152 (K): 0.354 -0.411 -1.130 -0.538 -4.451 0.364 RESID 153 (K): -2.653 -0.045 -2.414 -2.952 -1.998 -0.553 RESID 154 (N): -3.784 0.051 ----- -1.898 -3.941 -0.656 RESID 155 (M): 0.667 0.062 -3.261 -3.622 -2.592 0.257 RESID 156 (T): -1.947 0.297 -1.110 -3.990 -1.441 -0.501 RESID 157 (I): -2.683 -0.206 -2.635 -1.382 -3.051 -0.361 RESID 158 (D): 0.973 -0.087 -3.042 -2.836 -3.082 0.263 RESID 159 (G): -0.571 ----- ----- -2.245 ----- 0.194 RESID 160 (K): -0.512 -0.043 -2.975 -1.877 -3.924 0.195 RESID 161 (E): -1.233 -0.314 -2.732 -3.195 -2.702 -0.098 RESID 162 (L): 4.301 0.313 -2.646 -2.918 -4.257 0.075 RESID 163 (T): 3.068 -0.110 -2.303 -0.368 -1.971 0.566 RESID 164 (I): 5.293 0.730 ----- -3.718 -2.618 0.324 RESID 165 (S): -0.934 0.504 ----- -3.602 -0.999 0.825 RESID 166 (P): ----- -0.127 -4.370 -2.485 -2.397 ----- RESID 167 (A): -0.062 0.095 ----- -3.456 -2.465 0.492 RESID 168 (Y): -0.102 -0.149 -2.432 -2.820 -2.373 0.401 RESID 169 (L): 1.135 0.304 -2.742 -2.776 -1.170 0.459 RESID 170 (L): 1.253 0.083 ----- -2.828 -1.093 0.142 RESID 171 (W): 1.328 -0.091 -3.401 -0.382 -2.255 0.631 DATA CS_STAT_INFO N RMS: 3.191 ppm Count: 155 Average Difference: 0.072 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 159 Average Difference: 0.021 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 2.747 ppm Count: 87 Average Difference: 2.567 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 2.859 ppm Count: 165 Average Difference: 2.437 +/- 1.499 ppm DATA CS_STAT_INFO CB RMS: 2.942 ppm Count: 159 Average Difference: 2.642 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 155 Average Difference: -0.111 +/- 0.502 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 119.411 -3.740 RESID 5 (M): HA 5.358 5.358 5.037 0.321 RESID 5 (M): C 171.746 171.746 174.135 -2.389 RESID 5 (M): CA 51.440 51.440 54.460 -3.020 RESID 5 (M): CB 33.375 33.375 35.890 -2.515 RESID 5 (M): H 8.283 8.283 7.803 0.480 RESID 6 (L): N 117.137 117.137 120.509 -3.372 RESID 6 (L): HA 5.142 5.142 4.839 0.303 RESID 6 (L): C 172.261 172.261 174.538 -2.277 RESID 6 (L): CA 50.824 50.824 54.116 -3.292 RESID 6 (L): CB 43.167 43.167 46.256 -3.089 RESID 6 (L): H 8.686 8.686 8.765 -0.079 RESID 7 (V): N 120.735 120.735 120.652 0.083 RESID 7 (V): HA 4.865 4.865 4.337 0.528 RESID 7 (V): C 172.221 172.221 174.273 -2.052 RESID 7 (V): CA 58.057 58.057 61.565 -3.508 RESID 7 (V): CB 31.724 31.724 35.075 -3.350 RESID 7 (V): H 9.037 9.037 7.997 1.040 RESID 8 (L): N 127.265 127.265 118.770 8.495 RESID 8 (L): HA 5.023 5.023 4.717 0.306 RESID 8 (L): C 171.788 171.788 174.619 -2.831 RESID 8 (L): CA 51.347 51.347 53.026 -1.679 RESID 8 (L): CB 41.164 41.164 45.199 -4.035 RESID 8 (L): H 9.268 9.268 8.530 0.738 RESID 9 (D): N 121.012 121.012 118.772 2.240 RESID 9 (D): HA 4.909 4.909 4.825 0.084 RESID 9 (D): CA 47.124 47.124 50.972 -3.848 RESID 9 (D): CB 42.409 42.409 41.615 0.793 RESID 9 (D): H 7.994 7.994 7.981 0.013 RESID 10 (P): HA 5.291 5.291 4.425 0.866 RESID 10 (P): C 172.808 172.808 175.410 -2.602 RESID 10 (P): CA 60.590 60.590 62.351 -1.761 RESID 10 (P): CB 32.641 32.641 32.589 0.052 RESID 11 (A): N 117.635 117.635 121.356 -3.721 RESID 11 (A): HA 4.142 4.142 4.511 -0.369 RESID 11 (A): C 176.261 176.261 176.122 0.139 RESID 11 (A): CA 49.568 49.568 52.195 -2.627 RESID 11 (A): CB 17.008 17.008 19.505 -2.497 RESID 11 (A): H 7.596 7.596 8.207 -0.611 RESID 12 (L): N 120.438 120.438 123.979 -3.541 RESID 12 (L): HA 4.373 4.373 4.618 -0.245 RESID 12 (L): CA 50.650 50.650 53.004 -2.354 RESID 12 (L): CB 38.144 38.144 41.602 -3.458 RESID 12 (L): H 8.534 8.534 8.610 -0.075 RESID 13 (P): HA 4.324 4.324 4.509 -0.185 RESID 13 (P): CA 60.434 60.434 62.191 -1.758 RESID 13 (P): CB 29.851 29.851 32.608 -2.757 RESID 14 (A): N 123.184 123.184 121.586 1.598 RESID 14 (A): HA 4.020 4.020 4.256 -0.236 RESID 14 (A): C 174.793 174.793 177.399 -2.606 RESID 14 (A): CA 51.423 51.423 52.961 -1.538 RESID 14 (A): CB 16.195 16.195 17.940 -1.745 RESID 14 (A): H 8.455 8.455 8.374 0.081 RESID 15 (N): N 111.259 111.259 116.144 -4.885 RESID 15 (N): HA 4.521 4.521 4.781 -0.260 RESID 15 (N): C 172.375 172.375 175.035 -2.660 RESID 15 (N): CA 50.473 50.473 52.987 -2.514 RESID 15 (N): CB 34.851 34.851 39.321 -4.470 RESID 15 (N): H 8.012 8.012 7.658 0.354 RESID 16 (I): N 121.194 121.194 122.061 -0.867 RESID 16 (I): HA 4.212 4.212 4.369 -0.157 RESID 16 (I): CA 57.399 57.399 60.673 -3.274 RESID 16 (I): CB 34.110 34.110 39.253 -5.143 RESID 16 (I): H 7.367 7.367 7.491 -0.124 RESID 17 (T): N 117.674 117.674 113.010 4.664 RESID 17 (T): HA 4.710 4.710 4.596 0.114 RESID 17 (T): C 173.078 173.078 175.729 -2.651 RESID 17 (T): CA 57.222 57.222 60.254 -3.032 RESID 17 (T): CB 69.717 69.717 71.345 -1.628 RESID 17 (T): H 8.577 8.577 7.883 0.694 RESID 18 (L): N 121.057 121.057 122.017 -0.960 RESID 18 (L): HA 3.908 3.908 4.013 -0.105 RESID 18 (L): C 176.674 176.674 178.824 -2.150 RESID 18 (L): CA 55.664 55.664 57.825 -2.161 RESID 18 (L): CB 39.586 39.586 42.006 -2.420 RESID 18 (L): H 8.778 8.778 8.765 0.013 RESID 19 (K): N 115.813 115.813 118.032 -2.219 RESID 19 (K): HA 4.024 4.024 4.117 -0.093 RESID 19 (K): CA 55.761 55.761 58.386 -2.626 RESID 19 (K): CB 29.572 29.572 32.191 -2.619 RESID 19 (K): H 7.850 7.850 7.728 0.122 RESID 20 (D): N 116.001 116.001 117.809 -1.808 RESID 20 (D): HA 4.666 4.666 4.802 -0.136 RESID 20 (D): C 174.838 174.838 177.981 -3.143 RESID 20 (D): CA 52.567 52.567 53.579 -1.012 RESID 20 (D): CB 40.229 40.229 41.912 -1.683 RESID 20 (D): H 7.498 7.498 7.932 -0.434 RESID 21 (L): N 121.133 121.133 124.150 -3.017 RESID 21 (L): HA 4.147 4.147 4.287 -0.140 RESID 21 (L): CA 57.000 57.000 59.799 -2.799 RESID 21 (L): CB 38.071 38.071 40.242 -2.171 RESID 21 (L): H 7.695 7.695 7.497 0.198 RESID 23 (S): N 110.815 110.815 114.504 -3.689 RESID 23 (S): HA 4.214 4.214 4.291 -0.077 RESID 23 (S): CA 57.932 57.932 60.231 -2.299 RESID 23 (S): CB 60.396 60.396 63.064 -2.668 RESID 23 (S): H 7.532 7.532 7.518 0.014 RESID 24 (L): N 121.943 121.943 117.843 4.100 RESID 24 (L): HA 4.126 4.126 4.155 -0.029 RESID 24 (L): CA 53.663 53.663 55.327 -1.664 RESID 24 (L): CB 41.869 41.869 43.500 -1.631 RESID 24 (L): H 7.348 7.348 7.359 -0.011 RESID 25 (Y): N 116.328 116.328 116.848 -0.520 RESID 25 (Y): HA 4.591 4.591 4.992 -0.401 RESID 25 (Y): CA 52.362 52.362 54.770 -2.408 RESID 25 (Y): CB 37.213 37.213 38.224 -1.011 RESID 25 (Y): H 7.966 7.966 7.436 0.530 RESID 26 (P): HA 4.590 4.590 4.439 0.151 RESID 26 (P): C 176.422 176.422 178.174 -1.752 RESID 26 (P): CA 62.659 62.659 64.631 -1.972 RESID 26 (P): CB 29.398 29.398 32.127 -2.729 RESID 27 (S): N 111.342 111.342 116.033 -4.691 RESID 27 (S): HA 4.613 4.613 4.252 0.361 RESID 27 (S): CA 57.586 57.586 61.016 -3.430 RESID 27 (S): CB 60.346 60.346 62.926 -2.580 RESID 27 (S): H 8.830 8.830 8.342 0.488 RESID 28 (F): N 122.984 122.984 120.142 2.842 RESID 28 (F): HA 4.992 4.992 4.865 0.127 RESID 28 (F): CA 52.579 52.579 57.699 -5.120 RESID 28 (F): CB 32.661 32.661 37.720 -5.059 RESID 28 (F): H 8.753 8.753 8.780 -0.027 RESID 29 (H): N 116.556 116.556 118.010 -1.454 RESID 29 (H): HA 4.298 4.298 4.437 -0.139 RESID 29 (H): C 172.282 172.282 175.696 -3.414 RESID 29 (H): CA 55.941 55.941 57.527 -1.586 RESID 29 (H): CB 26.656 26.656 28.723 -2.067 RESID 29 (H): H 7.451 7.451 7.900 -0.449 RESID 30 (S): N 115.482 115.482 115.146 0.336 RESID 30 (S): HA 4.611 4.611 4.335 0.276 RESID 30 (S): C 171.589 171.589 173.362 -1.773 RESID 30 (S): CA 55.239 55.239 58.782 -3.543 RESID 30 (S): CB 60.267 60.267 64.222 -3.955 RESID 30 (S): H 8.696 8.696 7.731 0.965 RESID 31 (A): N 125.327 125.327 123.777 1.550 RESID 31 (A): HA 3.312 3.312 3.899 -0.587 RESID 31 (A): CA 50.502 50.502 51.820 -1.318 RESID 31 (A): CB 16.312 16.312 19.083 -2.771 RESID 31 (A): H 7.605 7.605 7.219 0.386 RESID 32 (S): N 115.142 115.142 115.272 -0.130 RESID 32 (S): HA 4.487 4.487 4.565 -0.078 RESID 32 (S): C 171.869 171.869 173.363 -1.494 RESID 32 (S): CA 55.612 55.612 58.268 -2.656 RESID 32 (S): CB 62.147 62.147 64.861 -2.714 RESID 32 (S): H 8.949 8.949 8.529 0.420 RESID 33 (D): N 116.955 116.955 119.035 -2.080 RESID 33 (D): HA 4.680 4.680 4.929 -0.249 RESID 33 (D): C 170.979 170.979 173.346 -2.367 RESID 33 (D): CA 51.502 51.502 53.790 -2.288 RESID 33 (D): CB 41.889 41.889 44.403 -2.514 RESID 33 (D): H 7.385 7.385 7.447 -0.062 RESID 34 (I): N 116.837 116.837 119.399 -2.562 RESID 34 (I): HA 5.268 5.268 4.885 0.383 RESID 34 (I): C 170.527 170.527 173.426 -2.899 RESID 34 (I): CA 56.469 56.469 60.413 -3.944 RESID 34 (I): CB 38.344 38.344 41.384 -3.040 RESID 34 (I): H 8.690 8.690 8.307 0.383 RESID 35 (F): N 121.424 121.424 121.461 -0.037 RESID 35 (F): HA 4.841 4.841 5.057 -0.216 RESID 35 (F): CA 52.947 52.947 55.583 -2.636 RESID 35 (F): CB 37.924 37.924 41.181 -3.257 RESID 35 (F): H 8.404 8.404 7.850 0.554 RESID 36 (N): N 119.667 119.667 122.354 -2.687 RESID 36 (N): HA 5.837 5.837 4.931 0.906 RESID 36 (N): CA 49.167 49.167 52.560 -3.393 RESID 36 (N): CB 37.068 37.068 39.291 -2.223 RESID 36 (N): H 8.672 8.672 8.648 0.024 RESID 37 (V): N 115.079 115.079 118.800 -3.721 RESID 37 (V): HA 4.596 4.596 4.376 0.220 RESID 37 (V): C 171.184 171.184 173.921 -2.737 RESID 37 (V): CA 56.363 56.363 60.180 -3.817 RESID 37 (V): CB 33.592 33.592 35.561 -1.969 RESID 37 (V): H 8.621 8.621 7.887 0.734 RESID 38 (A): N 125.075 125.075 125.596 -0.521 RESID 38 (A): HA 4.633 4.633 4.213 0.420 RESID 38 (A): CA 49.472 49.472 51.983 -2.511 RESID 38 (A): CB 16.330 16.330 19.611 -3.281 RESID 38 (A): H 9.006 9.006 8.349 0.657 RESID 39 (K): N 123.664 123.664 120.809 2.855 RESID 39 (K): HA 4.102 4.102 4.421 -0.319 RESID 39 (K): CA 52.225 52.225 55.559 -3.334 RESID 39 (K): CB 30.399 30.399 32.333 -1.934 RESID 39 (K): H 8.643 8.643 7.903 0.740 RESID 40 (P): HA 4.177 4.177 4.461 -0.284 RESID 40 (P): C 175.007 175.007 176.818 -1.811 RESID 40 (P): CA 62.383 62.383 64.861 -2.478 RESID 40 (P): CB 29.300 29.300 32.002 -2.702 RESID 41 (K): N 114.666 114.666 113.530 1.136 RESID 41 (K): HA 4.057 4.057 4.537 -0.480 RESID 41 (K): CA 55.027 55.027 55.725 -0.698 RESID 41 (K): CB 28.854 28.854 31.400 -2.546 RESID 41 (K): H 8.419 8.419 7.913 0.506 RESID 42 (N): N 115.006 115.006 120.062 -5.056 RESID 42 (N): HA 4.989 4.989 5.182 -0.193 RESID 42 (N): CA 49.233 49.233 51.114 -1.881 RESID 42 (N): CB 36.682 36.682 39.218 -2.536 RESID 42 (N): H 7.729 7.729 7.697 0.032 RESID 43 (P): HA 4.666 4.666 4.594 0.072 RESID 43 (P): C 174.156 174.156 177.058 -2.902 RESID 43 (P): CA 62.235 62.235 64.194 -1.959 RESID 43 (P): CB 29.268 29.268 31.877 -2.609 RESID 44 (S): N 114.353 114.353 113.775 0.578 RESID 44 (S): HA 4.394 4.394 4.435 -0.041 RESID 44 (S): CA 57.157 57.157 59.191 -2.034 RESID 44 (S): CB 60.850 60.850 63.506 -2.656 RESID 44 (S): H 7.792 7.792 8.140 -0.348 RESID 45 (T): N 115.368 115.368 114.817 0.551 RESID 45 (T): HA 4.670 4.670 4.513 0.157 RESID 45 (T): C 169.565 169.565 172.962 -3.397 RESID 45 (T): CA 57.454 57.454 60.928 -3.474 RESID 45 (T): CB 68.685 68.685 71.649 -2.964 RESID 45 (T): H 8.221 8.221 7.764 0.457 RESID 46 (N): N 117.971 117.971 123.817 -5.846 RESID 46 (N): HA 5.710 5.710 5.022 0.688 RESID 46 (N): C 172.576 172.576 174.927 -2.351 RESID 46 (N): CA 49.495 49.495 54.615 -5.120 RESID 46 (N): CB 39.429 39.429 39.258 0.171 RESID 46 (N): H 8.367 8.367 8.674 -0.307 RESID 47 (V): N 112.298 112.298 114.703 -2.405 RESID 47 (V): HA 4.795 4.795 4.730 0.065 RESID 47 (V): C 172.889 172.889 174.139 -1.250 RESID 47 (V): CA 57.475 57.475 58.912 -1.437 RESID 47 (V): CB 31.807 31.807 34.416 -2.609 RESID 47 (V): H 9.272 9.272 7.894 1.378 RESID 48 (S): N 115.257 115.257 113.794 1.463 RESID 48 (S): HA 5.449 5.449 5.202 0.247 RESID 48 (S): CA 55.515 55.515 57.444 -1.929 RESID 48 (S): CB 62.916 62.916 66.218 -3.302 RESID 48 (S): H 8.654 8.654 8.169 0.485 RESID 49 (V): N 125.395 125.395 119.031 6.364 RESID 49 (V): HA 4.428 4.428 4.070 0.358 RESID 49 (V): C 170.803 170.803 173.262 -2.459 RESID 49 (V): CA 58.323 58.323 60.957 -2.634 RESID 49 (V): CB 29.861 29.861 34.682 -4.821 RESID 49 (V): H 9.252 9.252 8.105 1.147 RESID 50 (V): N 126.413 126.413 123.252 3.161 RESID 50 (V): HA 4.361 4.361 4.640 -0.279 RESID 50 (V): C 172.270 172.270 174.756 -2.486 RESID 50 (V): CA 58.197 58.197 60.258 -2.061 RESID 50 (V): CB 30.261 30.261 35.786 -5.525 RESID 50 (V): H 9.011 9.011 8.018 0.993 RESID 51 (V): N 123.363 123.363 120.193 3.170 RESID 51 (V): HA 4.357 4.357 4.391 -0.034 RESID 51 (V): CA 58.109 58.109 61.195 -3.086 RESID 51 (V): CB 31.150 31.150 34.279 -3.129 RESID 51 (V): H 7.801 7.801 7.981 -0.180 RESID 52 (F): N 121.151 121.151 123.654 -2.503 RESID 52 (F): HA 4.704 4.704 4.847 -0.143 RESID 52 (F): CA 58.898 58.898 56.964 1.934 RESID 52 (F): CB 41.250 41.250 41.843 -0.593 RESID 52 (F): H 8.161 8.161 8.753 -0.592 RESID 53 (D): N 118.329 118.329 121.245 -2.916 RESID 53 (D): HA 4.746 4.746 4.455 0.291 RESID 53 (D): C 173.974 173.974 176.603 -2.629 RESID 53 (D): CA 53.111 53.111 56.294 -3.183 RESID 53 (D): CB 39.429 39.429 41.528 -2.099 RESID 53 (D): H 9.893 9.893 9.143 0.750 RESID 54 (S): N 109.050 109.050 108.719 0.331 RESID 54 (S): HA 4.955 4.955 4.675 0.280 RESID 54 (S): CA 54.130 54.130 56.996 -2.866 RESID 54 (S): CB 64.123 64.123 65.185 -1.062 RESID 54 (S): H 7.555 7.555 7.962 -0.407 RESID 55 (T): N 118.117 118.117 117.988 0.129 RESID 55 (T): HA 3.915 3.915 3.976 -0.061 RESID 55 (T): C 173.501 173.501 176.030 -2.529 RESID 55 (T): CA 63.359 63.359 64.883 -1.524 RESID 55 (T): CB 65.638 65.638 68.655 -3.017 RESID 55 (T): H 8.995 8.995 8.460 0.535 RESID 56 (K): N 123.226 123.226 121.867 1.359 RESID 56 (K): HA 4.043 4.043 4.025 0.018 RESID 56 (K): C 175.347 175.347 177.515 -2.168 RESID 56 (K): CA 56.367 56.367 58.656 -2.289 RESID 56 (K): CB 29.485 29.485 31.961 -2.476 RESID 56 (K): H 8.161 8.161 8.250 -0.089 RESID 57 (D): N 117.820 117.820 114.795 3.025 RESID 57 (D): HA 4.365 4.365 4.786 -0.421 RESID 57 (D): CA 54.503 54.503 53.365 1.137 RESID 57 (D): CB 38.058 38.058 42.544 -4.486 RESID 57 (D): H 7.593 7.593 7.558 0.035 RESID 58 (V): N 120.383 120.383 118.688 1.695 RESID 58 (V): HA 2.424 2.424 3.367 -0.943 RESID 58 (V): CA 62.988 62.988 63.767 -0.778 RESID 58 (V): CB 28.487 28.487 33.350 -4.863 RESID 58 (V): H 7.281 7.281 7.404 -0.123 RESID 59 (E): N 121.261 121.261 120.320 0.941 RESID 59 (E): HA 3.914 3.914 3.951 -0.037 RESID 59 (E): CA 56.938 56.938 59.562 -2.624 RESID 59 (E): CB 26.582 26.582 29.146 -2.564 RESID 59 (E): H 7.922 7.922 7.840 0.082 RESID 60 (D): N 120.765 120.765 121.064 -0.299 RESID 60 (D): HA 4.369 4.369 4.327 0.042 RESID 60 (D): CA 54.626 54.626 57.104 -2.478 RESID 60 (D): CB 37.835 37.835 40.601 -2.766 RESID 60 (D): H 8.255 8.255 8.097 0.158 RESID 61 (A): N 123.491 123.491 120.164 3.327 RESID 61 (A): HA 4.175 4.175 4.080 0.095 RESID 61 (A): C 177.885 177.885 180.015 -2.130 RESID 61 (A): CA 52.569 52.569 54.654 -2.085 RESID 61 (A): CB 17.796 17.796 18.021 -0.226 RESID 61 (A): H 7.935 7.935 7.938 -0.003 RESID 62 (H): N 118.694 118.694 120.386 -1.692 RESID 62 (H): HA 4.079 4.079 4.307 -0.228 RESID 62 (H): CA 56.731 56.731 59.590 -2.859 RESID 62 (H): CB 29.333 29.333 29.901 -0.568 RESID 62 (H): H 8.624 8.624 8.173 0.451 RESID 63 (S): N 114.190 114.190 113.814 0.376 RESID 63 (S): HA 4.126 4.126 4.417 -0.291 RESID 63 (S): C 173.876 173.876 176.060 -2.184 RESID 63 (S): CA 58.749 58.749 60.046 -1.297 RESID 63 (S): CB 60.292 60.292 63.103 -2.812 RESID 63 (S): H 8.560 8.560 7.865 0.695 RESID 64 (G): N 106.617 106.617 107.202 -0.585 RESID 64 (G): CA 43.351 43.351 45.982 -2.631 RESID 64 (G): H 7.738 7.738 7.802 -0.064 RESID 65 (L): N 122.000 122.000 119.607 2.393 RESID 65 (L): HA 4.186 4.186 4.661 -0.475 RESID 65 (L): CA 53.439 53.439 54.065 -0.626 RESID 65 (L): CB 39.948 39.948 43.015 -3.067 RESID 65 (L): H 7.369 7.369 7.641 -0.272 RESID 66 (L): N 122.177 122.177 117.685 4.492 RESID 66 (L): HA 4.247 4.247 4.407 -0.160 RESID 66 (L): CA 53.191 53.191 54.195 -1.004 RESID 66 (L): CB 39.403 39.403 39.406 -0.003 RESID 66 (L): H 8.018 8.018 7.909 0.109 RESID 67 (K): N 120.859 120.859 121.253 -0.394 RESID 67 (K): HA 4.260 4.260 4.368 -0.108 RESID 67 (K): CA 54.161 54.161 56.087 -1.926 RESID 67 (K): CB 30.273 30.273 33.144 -2.871 RESID 67 (K): H 8.029 8.029 7.461 0.568 RESID 68 (G): N 108.599 108.599 108.376 0.223 RESID 68 (G): C 171.281 171.281 174.616 -3.335 RESID 68 (G): CA 43.012 43.012 46.262 -3.250 RESID 68 (G): H 8.079 8.079 8.660 -0.581 RESID 69 (N): N 118.693 118.693 117.635 1.058 RESID 69 (N): HA 4.769 4.769 4.788 -0.019 RESID 69 (N): C 172.672 172.672 173.202 -0.530 RESID 69 (N): CA 50.211 50.211 52.827 -2.616 RESID 69 (N): CB 36.333 36.333 40.114 -3.781 RESID 69 (N): H 8.276 8.276 7.826 0.450 RESID 70 (S): N 116.155 116.155 117.718 -1.563 RESID 70 (S): HA 4.431 4.431 4.603 -0.172 RESID 70 (S): C 172.217 172.217 174.640 -2.423 RESID 70 (S): CA 56.233 56.233 58.003 -1.770 RESID 70 (S): CB 61.116 61.116 65.461 -4.345 RESID 70 (S): H 8.280 8.280 8.435 -0.155 RESID 71 (R): N 121.725 121.725 125.165 -3.440 RESID 71 (R): HA 4.314 4.314 4.307 0.007 RESID 71 (R): CA 53.637 53.637 55.925 -2.288 RESID 71 (R): CB 27.639 27.639 28.623 -0.984 RESID 71 (R): H 8.374 8.374 8.706 -0.332 RESID 72 (Q): N 120.077 120.077 117.364 2.713 RESID 72 (Q): HA 4.484 4.484 4.510 -0.026 RESID 72 (Q): C 172.511 172.511 173.550 -1.039 RESID 72 (Q): CA 52.943 52.943 55.279 -2.336 RESID 72 (Q): CB 28.004 28.004 32.827 -4.823 RESID 72 (Q): H 7.830 7.830 7.885 -0.055 RESID 73 (T): N 120.260 120.260 114.040 6.220 RESID 73 (T): HA 4.397 4.397 4.541 -0.144 RESID 73 (T): C 170.462 170.462 172.409 -1.947 RESID 73 (T): CA 59.792 59.792 60.154 -0.362 RESID 73 (T): CB 67.064 67.064 70.163 -3.099 RESID 73 (T): H 8.737 8.737 8.271 0.466 RESID 74 (V): N 123.902 123.902 119.459 4.443 RESID 74 (V): HA 5.110 5.110 4.750 0.360 RESID 74 (V): C 171.930 171.930 174.410 -2.480 RESID 74 (V): CA 57.518 57.518 59.762 -2.244 RESID 74 (V): CB 31.688 31.688 33.225 -1.537 RESID 74 (V): H 7.921 7.921 8.187 -0.266 RESID 75 (W): N 127.148 127.148 128.302 -1.154 RESID 75 (W): HA 4.999 4.999 5.280 -0.281 RESID 75 (W): C 172.241 172.241 175.465 -3.224 RESID 75 (W): CA 52.870 52.870 55.186 -2.316 RESID 75 (W): CB 30.682 30.682 32.297 -1.615 RESID 75 (W): H 9.143 9.143 9.061 0.082 RESID 76 (R): N 121.619 121.619 118.380 3.239 RESID 76 (R): HA 4.750 4.750 4.702 0.048 RESID 76 (R): CA 53.132 53.132 54.754 -1.622 RESID 76 (R): CB 29.524 29.524 32.967 -3.443 RESID 76 (R): H 8.860 8.860 8.734 0.126 RESID 77 (G): N 110.567 110.567 108.234 2.333 RESID 77 (G): C 168.772 168.772 171.533 -2.761 RESID 77 (G): CA 43.608 43.608 45.385 -1.777 RESID 77 (G): H 8.122 8.122 7.969 0.153 RESID 78 (Y): N 116.722 116.722 117.309 -0.587 RESID 78 (Y): HA 5.562 5.562 5.065 0.497 RESID 78 (Y): CA 53.865 53.865 56.512 -2.647 RESID 78 (Y): CB 39.626 39.626 43.402 -3.776 RESID 78 (Y): H 8.867 8.867 8.613 0.254 RESID 79 (L): N 120.628 120.628 120.022 0.606 RESID 79 (L): HA 5.577 5.577 5.289 0.288 RESID 79 (L): C 174.574 174.574 176.180 -1.606 RESID 79 (L): CA 50.530 50.530 54.565 -4.035 RESID 79 (L): CB 42.181 42.181 45.980 -3.799 RESID 79 (L): H 8.853 8.853 8.965 -0.112 RESID 80 (T): N 116.583 116.583 116.580 0.003 RESID 80 (T): HA 5.573 5.573 4.991 0.582 RESID 80 (T): C 169.369 169.369 174.667 -5.298 RESID 80 (T): CA 56.194 56.194 60.114 -3.920 RESID 80 (T): CB 68.561 68.561 71.426 -2.865 RESID 80 (T): H 9.725 9.725 8.327 1.398 RESID 81 (T): N 113.045 113.045 113.365 -0.320 RESID 81 (T): HA 4.479 4.479 4.179 0.300 RESID 81 (T): C 173.143 173.143 174.332 -1.189 RESID 81 (T): CA 58.641 58.641 61.935 -3.294 RESID 81 (T): CB 67.617 67.617 69.136 -1.519 RESID 81 (T): H 7.320 7.320 8.266 -0.946 RESID 82 (D): N 125.143 125.143 122.935 2.208 RESID 82 (D): HA 4.443 4.443 4.822 -0.379 RESID 82 (D): CA 51.987 51.987 54.212 -2.225 RESID 82 (D): CB 39.157 39.157 42.718 -3.561 RESID 82 (D): H 8.314 8.314 7.870 0.444 RESID 83 (K): N 119.224 119.224 123.326 -4.102 RESID 83 (K): HA 3.693 3.693 4.048 -0.355 RESID 83 (K): C 174.124 174.124 177.209 -3.085 RESID 83 (K): CA 52.998 52.998 58.182 -5.184 RESID 83 (K): CB 30.318 30.318 32.669 -2.351 RESID 83 (K): H 7.810 7.810 8.750 -0.940 RESID 84 (E): N 119.676 119.676 119.998 -0.322 RESID 84 (E): HA 4.130 4.130 4.371 -0.241 RESID 84 (E): C 173.418 173.418 175.230 -1.812 RESID 84 (E): CA 54.334 54.334 56.298 -1.964 RESID 84 (E): CB 27.270 27.270 28.335 -1.065 RESID 84 (E): H 8.167 8.167 8.337 -0.170 RESID 85 (V): N 118.088 118.088 121.957 -3.869 RESID 85 (V): HA 4.362 4.362 4.444 -0.082 RESID 85 (V): CA 56.822 56.822 58.608 -1.786 RESID 85 (V): CB 30.761 30.761 34.861 -4.100 RESID 85 (V): H 6.917 6.917 7.671 -0.754 RESID 87 (G): N 107.536 107.536 114.460 -6.924 RESID 87 (G): C 172.179 172.179 174.989 -2.810 RESID 87 (G): CA 43.267 43.267 45.099 -1.833 RESID 87 (G): H 8.391 8.391 8.329 0.062 RESID 88 (L): N 118.801 118.801 117.552 1.249 RESID 88 (L): HA 4.438 4.438 4.357 0.081 RESID 88 (L): CA 52.462 52.462 55.281 -2.819 RESID 88 (L): CB 40.821 40.821 42.168 -1.347 RESID 88 (L): H 7.177 7.177 7.545 -0.368 RESID 89 (V): N 121.225 121.225 121.640 -0.415 RESID 89 (V): HA 4.329 4.329 4.368 -0.039 RESID 89 (V): CA 58.514 58.514 61.025 -2.510 RESID 89 (V): CB 31.884 31.884 34.895 -3.011 RESID 89 (V): H 8.753 8.753 8.585 0.168 RESID 90 (L): N 129.266 129.266 124.944 4.322 RESID 90 (L): HA 4.055 4.055 4.609 -0.554 RESID 90 (L): C 171.746 171.746 177.003 -5.257 RESID 90 (L): CA 53.465 53.465 54.589 -1.124 RESID 90 (L): CB 40.119 40.119 42.867 -2.748 RESID 90 (L): H 8.620 8.620 8.411 0.209 RESID 91 (M): N 126.101 126.101 121.540 4.561 RESID 91 (M): HA 4.816 4.816 4.435 0.381 RESID 91 (M): CA 50.407 50.407 55.020 -4.613 RESID 91 (M): CB 28.765 28.765 32.467 -3.701 RESID 91 (M): H 8.290 8.290 8.268 0.022 RESID 92 (Q): N 122.413 122.413 120.398 2.015 RESID 92 (Q): HA 3.929 3.929 4.303 -0.374 RESID 92 (Q): C 172.421 172.421 174.892 -2.471 RESID 92 (Q): CA 55.740 55.740 57.552 -1.812 RESID 92 (Q): CB 26.456 26.456 29.193 -2.737 RESID 92 (Q): H 8.730 8.730 8.695 0.035 RESID 93 (D): N 112.856 112.856 111.658 1.198 RESID 93 (D): HA 4.479 4.479 4.546 -0.067 RESID 93 (D): CA 51.111 51.111 53.695 -2.584 RESID 93 (D): CB 38.499 38.499 41.161 -2.662 RESID 93 (D): H 8.557 8.557 7.986 0.571 RESID 94 (L): N 117.181 117.181 119.083 -1.902 RESID 94 (L): HA 5.355 5.355 4.692 0.663 RESID 94 (L): CA 49.765 49.765 53.746 -3.982 RESID 94 (L): CB 44.663 44.663 45.767 -1.104 RESID 94 (L): H 7.141 7.141 7.322 -0.181 RESID 95 (A): N 117.634 117.634 122.257 -4.623 RESID 95 (A): HA 4.536 4.536 4.539 -0.003 RESID 95 (A): C 171.930 171.930 174.988 -3.058 RESID 95 (A): CA 48.787 48.787 50.999 -2.212 RESID 95 (A): CB 20.585 20.585 21.759 -1.174 RESID 95 (A): H 8.338 8.338 7.546 0.792 RESID 96 (F): N 117.026 117.026 117.606 -0.580 RESID 96 (F): HA 5.582 5.582 5.064 0.518 RESID 96 (F): C 172.303 172.303 175.964 -3.661 RESID 96 (F): CA 54.620 54.620 56.980 -2.360 RESID 96 (F): CB 39.480 39.480 42.175 -2.695 RESID 96 (F): H 9.148 9.148 8.034 1.114 RESID 97 (L): N 125.544 125.544 120.487 5.057 RESID 97 (L): HA 5.507 5.507 4.877 0.630 RESID 97 (L): C 172.103 172.103 174.540 -2.437 RESID 97 (L): CA 50.340 50.340 54.712 -4.372 RESID 97 (L): CB 44.055 44.055 46.449 -2.394 RESID 97 (L): H 9.727 9.727 8.424 1.303 RESID 98 (S): N 119.966 119.966 117.609 2.357 RESID 98 (S): HA 5.017 5.017 4.360 0.657 RESID 98 (S): CA 54.697 54.697 56.068 -1.371 RESID 98 (S): CB 63.504 63.504 65.324 -1.820 RESID 98 (S): H 9.377 9.377 9.007 0.370 RESID 99 (G): N 106.873 106.873 107.656 -0.783 RESID 99 (G): CA 42.725 42.725 44.959 -2.233 RESID 99 (G): H 8.611 8.611 8.428 0.183 RESID 100 (F): N 113.203 113.203 118.765 -5.562 RESID 100 (F): HA 4.573 4.573 4.758 -0.185 RESID 100 (F): CA 49.925 49.925 54.214 -4.289 RESID 100 (F): CB 34.871 34.871 37.834 -2.962 RESID 100 (F): H 6.247 6.247 7.073 -0.826 RESID 101 (P): HA 4.668 4.668 4.726 -0.058 RESID 101 (P): CA 60.482 60.482 61.761 -1.279 RESID 101 (P): CB 29.545 29.545 30.969 -1.424 RESID 102 (P): HA 4.800 4.800 4.637 0.163 RESID 102 (P): C 173.889 173.889 177.112 -3.223 RESID 102 (P): CA 61.121 61.121 64.381 -3.260 RESID 102 (P): CB 28.396 28.396 31.862 -3.466 RESID 103 (T): N 107.723 107.723 110.004 -2.281 RESID 103 (T): HA 4.032 4.032 4.135 -0.103 RESID 103 (T): CA 59.347 59.347 62.337 -2.990 RESID 103 (T): CB 65.694 65.694 68.592 -2.898 RESID 103 (T): H 7.083 7.083 7.928 -0.845 RESID 104 (F): N 120.962 120.962 123.372 -2.410 RESID 104 (F): HA 4.450 4.450 4.598 -0.148 RESID 104 (F): CA 55.302 55.302 57.291 -1.989 RESID 104 (F): CB 36.013 36.013 37.665 -1.652 RESID 104 (F): H 7.658 7.658 7.450 0.208 RESID 105 (K): N 121.498 121.498 120.744 0.754 RESID 105 (K): HA 4.469 4.469 4.581 -0.112 RESID 105 (K): C 172.995 172.995 175.987 -2.992 RESID 105 (K): CA 53.096 53.096 55.556 -2.460 RESID 105 (K): CB 32.327 32.327 32.663 -0.336 RESID 105 (K): H 8.578 8.578 8.109 0.469 RESID 106 (E): N 116.935 116.935 120.295 -3.360 RESID 106 (E): HA 4.870 4.870 4.547 0.323 RESID 106 (E): CA 51.743 51.743 55.339 -3.596 RESID 106 (E): CB 30.364 30.364 32.182 -1.818 RESID 106 (E): H 7.630 7.630 8.028 -0.398 RESID 107 (T): N 119.621 119.621 117.065 2.556 RESID 107 (T): HA 4.079 4.079 4.036 0.043 RESID 107 (T): CA 65.559 65.559 65.462 0.097 RESID 107 (T): CB 64.256 64.256 68.947 -4.691 RESID 107 (T): H 8.999 8.999 8.551 0.448 RESID 108 (N): N 118.158 118.158 119.703 -1.545 RESID 108 (N): HA 4.325 4.325 4.507 -0.182 RESID 108 (N): C 174.526 174.526 177.396 -2.870 RESID 108 (N): CA 53.805 53.805 55.797 -1.992 RESID 108 (N): CB 35.373 35.373 38.338 -2.965 RESID 108 (N): H 8.955 8.955 8.318 0.637 RESID 109 (Q): N 117.945 117.945 119.748 -1.803 RESID 109 (Q): HA 4.061 4.061 4.173 -0.112 RESID 109 (Q): C 175.146 175.146 178.439 -3.293 RESID 109 (Q): CA 55.349 55.349 58.995 -3.646 RESID 109 (Q): CB 26.637 26.637 28.904 -2.267 RESID 109 (Q): H 7.373 7.373 7.892 -0.519 RESID 110 (L): N 117.444 117.444 116.839 0.605 RESID 110 (L): HA 3.638 3.638 4.113 -0.475 RESID 110 (L): C 174.946 174.946 178.245 -3.299 RESID 110 (L): CA 54.047 54.047 56.163 -2.116 RESID 110 (L): CB 39.059 39.059 40.557 -1.498 RESID 110 (L): H 6.911 6.911 7.484 -0.573 RESID 111 (K): N 117.394 117.394 120.272 -2.878 RESID 111 (K): HA 3.486 3.486 3.878 -0.392 RESID 111 (K): CA 57.653 57.653 59.334 -1.681 RESID 111 (K): CB 30.445 30.445 31.605 -1.161 RESID 111 (K): H 8.114 8.114 7.611 0.503 RESID 112 (T): N 107.342 107.342 112.708 -5.366 RESID 112 (T): HA 4.087 4.087 4.186 -0.099 RESID 112 (T): C 172.243 172.243 175.912 -3.669 RESID 112 (T): CA 61.479 61.479 64.324 -2.845 RESID 112 (T): CB 66.694 66.694 68.742 -2.048 RESID 112 (T): H 7.261 7.261 7.950 -0.689 RESID 113 (K): N 118.725 118.725 119.307 -0.582 RESID 113 (K): HA 4.470 4.470 4.241 0.229 RESID 113 (K): C 173.361 173.361 176.699 -3.338 RESID 113 (K): CA 51.574 51.574 55.905 -4.331 RESID 113 (K): CB 30.634 30.634 32.187 -1.553 RESID 113 (K): H 7.190 7.190 7.452 -0.262 RESID 114 (L): N 119.469 119.469 121.003 -1.534 RESID 114 (L): HA 4.140 4.140 4.159 -0.019 RESID 114 (L): CA 50.674 50.674 54.335 -3.661 RESID 114 (L): CB 39.043 39.043 41.417 -2.374 RESID 114 (L): H 7.116 7.116 7.255 -0.139 RESID 115 (P): HA 4.572 4.572 4.317 0.255 RESID 115 (P): C 175.325 175.325 177.616 -2.291 RESID 115 (P): CA 60.048 60.048 63.493 -3.445 RESID 115 (P): CB 29.583 29.583 31.465 -1.881 RESID 116 (E): N 125.753 125.753 116.112 9.641 RESID 116 (E): HA 4.115 4.115 3.816 0.299 RESID 116 (E): CA 56.958 56.958 59.747 -2.789 RESID 116 (E): CB 26.981 26.981 28.319 -1.338 RESID 116 (E): H 9.130 9.130 7.835 1.295 RESID 117 (N): N 115.318 115.318 119.770 -4.452 RESID 117 (N): HA 4.375 4.375 4.492 -0.117 RESID 117 (N): C 172.675 172.675 176.396 -3.721 RESID 117 (N): CA 52.663 52.663 55.457 -2.794 RESID 117 (N): CB 34.637 34.637 38.614 -3.977 RESID 117 (N): H 8.767 8.767 8.248 0.519 RESID 118 (L): N 117.316 117.316 118.507 -1.191 RESID 118 (L): HA 4.347 4.347 4.574 -0.227 RESID 118 (L): CA 53.577 53.577 53.893 -0.316 RESID 118 (L): CB 41.273 41.273 41.756 -0.483 RESID 118 (L): H 7.445 7.445 7.571 -0.126 RESID 119 (S): N 113.505 113.505 113.325 0.180 RESID 119 (S): HA 3.871 3.871 4.549 -0.678 RESID 119 (S): C 172.947 172.947 174.682 -1.735 RESID 119 (S): CA 58.516 58.516 58.072 0.444 RESID 119 (S): CB 60.179 60.179 64.260 -4.080 RESID 119 (S): H 8.545 8.545 8.157 0.388 RESID 120 (S): N 111.486 111.486 118.418 -6.932 RESID 120 (S): HA 4.345 4.345 4.284 0.061 RESID 120 (S): CA 57.020 57.020 61.371 -4.351 RESID 120 (S): CB 60.870 60.870 63.532 -2.662 RESID 120 (S): H 7.889 7.889 8.479 -0.590 RESID 121 (K): N 118.294 118.294 118.430 -0.136 RESID 121 (K): HA 4.615 4.615 4.470 0.145 RESID 121 (K): C 173.510 173.510 175.623 -2.113 RESID 121 (K): CA 54.200 54.200 55.117 -0.917 RESID 121 (K): CB 33.891 33.891 33.457 0.434 RESID 121 (K): H 7.632 7.632 7.797 -0.165 RESID 122 (V): N 110.300 110.300 114.095 -3.795 RESID 122 (V): HA 5.213 5.213 4.656 0.557 RESID 122 (V): CA 55.452 55.452 59.728 -4.276 RESID 122 (V): CB 33.601 33.601 33.776 -0.175 RESID 122 (V): H 7.308 7.308 7.624 -0.316 RESID 123 (K): N 119.285 119.285 115.651 3.634 RESID 123 (K): HA 4.556 4.556 4.518 0.038 RESID 123 (K): C 173.165 173.165 173.728 -0.563 RESID 123 (K): CA 51.695 51.695 54.859 -3.164 RESID 123 (K): CB 32.894 32.894 35.189 -2.295 RESID 123 (K): H 8.740 8.740 8.463 0.277 RESID 124 (L): N 126.921 126.921 122.793 4.128 RESID 124 (L): HA 4.127 4.127 4.569 -0.442 RESID 124 (L): C 172.462 172.462 175.360 -2.898 RESID 124 (L): CA 52.549 52.549 53.791 -1.242 RESID 124 (L): CB 39.328 39.328 43.351 -4.023 RESID 124 (L): H 9.050 9.050 8.322 0.728 RESID 125 (L): N 126.099 126.099 120.819 5.280 RESID 125 (L): HA 4.317 4.317 4.705 -0.388 RESID 125 (L): C 173.981 173.981 175.461 -1.480 RESID 125 (L): CA 53.464 53.464 54.833 -1.369 RESID 125 (L): CB 39.649 39.649 42.826 -3.177 RESID 125 (L): H 8.681 8.681 8.372 0.309 RESID 126 (Q): N 113.030 113.030 118.634 -5.604 RESID 126 (Q): HA 4.371 4.371 4.500 -0.129 RESID 126 (Q): CA 52.134 52.134 56.321 -4.187 RESID 126 (Q): CB 31.027 31.027 32.240 -1.213 RESID 126 (Q): H 7.044 7.044 7.829 -0.785 RESID 127 (L): N 126.206 126.206 125.725 0.481 RESID 127 (L): HA 4.475 4.475 5.076 -0.601 RESID 127 (L): CA 52.003 52.003 53.636 -1.633 RESID 127 (L): CB 42.676 42.676 45.520 -2.844 RESID 127 (L): H 8.423 8.423 8.309 0.114 RESID 128 (Y): N 127.886 127.886 123.691 4.195 RESID 128 (Y): HA 4.921 4.921 4.526 0.395 RESID 128 (Y): CA 54.184 54.184 58.202 -4.018 RESID 128 (Y): CB 34.272 34.272 38.924 -4.652 RESID 128 (Y): H 9.060 9.060 8.638 0.422 RESID 129 (S): N 120.191 120.191 124.927 -4.736 RESID 129 (S): HA 4.039 4.039 4.356 -0.317 RESID 129 (S): CA 52.327 52.327 59.901 -7.574 RESID 129 (S): CB 60.236 60.236 62.176 -1.940 RESID 129 (S): H 8.673 8.673 8.950 -0.277 RESID 130 (E): N 121.619 121.619 120.686 0.933 RESID 130 (E): HA 4.197 4.197 4.368 -0.171 RESID 130 (E): C 174.506 174.506 175.308 -0.802 RESID 130 (E): CA 56.326 56.326 56.891 -0.565 RESID 130 (E): CB 26.352 26.352 30.285 -3.933 RESID 130 (E): H 9.215 9.215 8.409 0.806 RESID 131 (A): N 119.654 119.654 122.533 -2.879 RESID 131 (A): HA 4.445 4.445 4.574 -0.129 RESID 131 (A): C 173.627 173.627 177.822 -4.195 RESID 131 (A): CA 48.899 48.899 51.949 -3.050 RESID 131 (A): CB 17.914 17.914 19.868 -1.954 RESID 131 (A): H 7.482 7.482 8.061 -0.579 RESID 132 (S): N 112.146 112.146 117.049 -4.903 RESID 132 (S): HA 3.798 3.798 4.745 -0.947 RESID 132 (S): C 170.185 170.185 173.295 -3.110 RESID 132 (S): CA 56.274 56.274 57.910 -1.636 RESID 132 (S): CB 58.940 58.940 62.869 -3.929 RESID 132 (S): H 7.971 7.971 8.550 -0.579 RESID 133 (V): N 113.757 113.757 122.027 -8.270 RESID 133 (V): HA 5.276 5.276 4.571 0.705 RESID 133 (V): C 171.163 171.163 173.673 -2.510 RESID 133 (V): CA 56.800 56.800 60.591 -3.791 RESID 133 (V): CB 34.311 34.311 35.394 -1.083 RESID 133 (V): H 7.553 7.553 7.535 0.018 RESID 134 (A): N 125.522 125.522 127.052 -1.530 RESID 134 (A): HA 5.484 5.484 5.121 0.363 RESID 134 (A): CA 47.415 47.415 51.056 -3.641 RESID 134 (A): CB 20.194 20.194 22.208 -2.014 RESID 134 (A): H 9.717 9.717 8.593 1.124 RESID 135 (L): N 124.257 124.257 122.933 1.324 RESID 135 (L): HA 4.671 4.671 5.152 -0.481 RESID 135 (L): CA 63.200 63.200 53.162 10.038 RESID 135 (L): CB 42.726 42.726 44.186 -1.460 RESID 135 (L): H 8.939 8.939 8.500 0.439 RESID 136 (L): N 125.422 125.422 120.066 5.356 RESID 136 (L): HA 4.979 4.979 4.830 0.149 RESID 136 (L): C 171.568 171.568 175.604 -4.036 RESID 136 (L): CA 49.953 49.953 53.612 -3.659 RESID 136 (L): CB 42.798 42.798 46.084 -3.286 RESID 136 (L): H 9.236 9.236 8.614 0.622 RESID 137 (K): N 120.142 120.142 120.611 -0.469 RESID 137 (K): HA 5.012 5.012 4.905 0.107 RESID 137 (K): CA 51.398 51.398 55.291 -3.893 RESID 137 (K): CB 33.145 33.145 34.483 -1.338 RESID 137 (K): H 8.807 8.807 8.052 0.755 RESID 138 (L): N 128.557 128.557 122.908 5.649 RESID 138 (L): HA 4.273 4.273 4.728 -0.455 RESID 138 (L): C 173.512 173.512 175.907 -2.395 RESID 138 (L): CA 52.289 52.289 53.499 -1.210 RESID 138 (L): CB 39.208 39.208 43.094 -3.886 RESID 138 (L): H 8.717 8.717 7.638 1.079 RESID 139 (N): N 122.417 122.417 118.376 4.041 RESID 139 (N): HA 4.332 4.332 4.608 -0.276 RESID 139 (N): C 173.325 173.325 175.163 -1.838 RESID 139 (N): CA 52.778 52.778 55.245 -2.467 RESID 139 (N): CB 34.957 34.957 39.715 -4.758 RESID 139 (N): H 8.156 8.156 8.918 -0.762 RESID 140 (N): N 117.053 117.053 113.050 4.003 RESID 140 (N): HA 5.035 5.035 5.032 0.003 RESID 140 (N): CA 47.711 47.711 51.533 -3.822 RESID 140 (N): CB 37.855 37.855 39.455 -1.600 RESID 140 (N): H 9.065 9.065 8.108 0.957 RESID 141 (P): HA 4.204 4.204 4.501 -0.297 RESID 141 (P): CA 62.720 62.720 64.340 -1.620 RESID 141 (P): CB 28.283 28.283 32.362 -4.079 RESID 142 (K): N 116.432 116.432 120.420 -3.988 RESID 142 (K): HA 4.207 4.207 3.983 0.224 RESID 142 (K): C 175.296 175.296 178.354 -3.058 RESID 142 (K): CA 55.710 55.710 60.003 -4.293 RESID 142 (K): CB 29.504 29.504 32.146 -2.642 RESID 142 (K): H 8.096 8.096 8.494 -0.398 RESID 143 (D): N 118.624 118.624 117.521 1.103 RESID 143 (D): HA 4.578 4.578 4.455 0.123 RESID 143 (D): CA 53.559 53.559 56.419 -2.860 RESID 143 (D): CB 38.271 38.271 40.079 -1.808 RESID 143 (D): H 8.263 8.263 8.124 0.139 RESID 144 (F): N 120.181 120.181 122.472 -2.291 RESID 144 (F): HA 3.794 3.794 4.082 -0.288 RESID 144 (F): CA 60.081 60.081 60.734 -0.653 RESID 144 (F): CB 36.538 36.538 39.015 -2.477 RESID 144 (F): H 7.802 7.802 7.858 -0.056 RESID 145 (Q): N 116.568 116.568 116.973 -0.405 RESID 145 (Q): HA 3.996 3.996 3.710 0.286 RESID 145 (Q): C 175.416 175.416 178.154 -2.738 RESID 145 (Q): CA 56.261 56.261 59.166 -2.905 RESID 145 (Q): CB 25.574 25.574 28.579 -3.005 RESID 145 (Q): H 8.160 8.160 8.590 -0.430 RESID 146 (E): N 118.425 118.425 118.667 -0.242 RESID 146 (E): HA 4.079 4.079 4.131 -0.052 RESID 146 (E): C 176.044 176.044 179.234 -3.190 RESID 146 (E): CA 55.748 55.748 58.351 -2.603 RESID 146 (E): CB 27.020 27.020 29.382 -2.362 RESID 146 (E): H 7.687 7.687 7.306 0.381 RESID 147 (L): N 119.274 119.274 122.788 -3.514 RESID 147 (L): HA 3.974 3.974 4.014 -0.040 RESID 147 (L): CA 54.492 54.492 57.785 -3.293 RESID 147 (L): CB 39.483 39.483 41.450 -1.967 RESID 147 (L): H 7.906 7.906 8.357 -0.451 RESID 148 (N): N 115.796 115.796 118.583 -2.787 RESID 148 (N): HA 4.416 4.416 4.344 0.072 RESID 148 (N): CA 51.937 51.937 55.589 -3.652 RESID 148 (N): CB 37.015 37.015 38.345 -1.330 RESID 148 (N): H 7.831 7.831 8.438 -0.607 RESID 149 (K): N 118.676 118.676 116.797 1.879 RESID 149 (K): HA 4.213 4.213 4.526 -0.313 RESID 149 (K): CA 54.505 54.505 55.617 -1.113 RESID 149 (K): CB 30.369 30.369 32.338 -1.969 RESID 149 (K): H 7.563 7.563 7.359 0.204 RESID 150 (Q): N 119.042 119.042 121.075 -2.033 RESID 150 (Q): HA 4.244 4.244 4.185 0.059 RESID 150 (Q): CA 53.800 53.800 56.384 -2.584 RESID 150 (Q): CB 26.378 26.378 29.236 -2.858 RESID 150 (Q): H 7.916 7.916 7.765 0.151 RESID 151 (T): N 113.584 113.584 114.952 -1.368 RESID 151 (T): HA 4.249 4.249 4.286 -0.037 RESID 151 (T): CA 60.157 60.157 62.526 -2.369 RESID 151 (T): CB 66.718 66.718 69.150 -2.432 RESID 151 (T): H 8.035 8.035 8.336 -0.301 RESID 152 (K): N 121.773 121.773 123.541 -1.768 RESID 152 (K): HA 4.262 4.262 4.192 0.070 RESID 152 (K): C 174.612 174.612 175.637 -1.025 RESID 152 (K): CA 54.295 54.295 57.559 -3.264 RESID 152 (K): CB 30.028 30.028 31.106 -1.078 RESID 152 (K): H 8.072 8.072 8.696 -0.624 RESID 153 (K): N 119.573 119.573 118.390 1.183 RESID 153 (K): HA 4.217 4.217 4.572 -0.355 RESID 153 (K): C 173.729 173.729 174.603 -0.874 RESID 153 (K): CA 54.498 54.498 55.816 -1.318 RESID 153 (K): CB 29.906 29.906 33.303 -3.397 RESID 153 (K): H 8.035 8.035 7.278 0.757 RESID 154 (N): N 116.954 116.954 119.279 -2.325 RESID 154 (N): HA 4.769 4.769 4.782 -0.013 RESID 154 (N): CA 51.500 51.500 53.792 -2.292 RESID 154 (N): CB 36.417 36.417 40.969 -4.552 RESID 154 (N): H 8.115 8.115 8.692 -0.577 RESID 155 (M): N 121.588 121.588 120.378 1.210 RESID 155 (M): HA 4.728 4.728 4.760 -0.032 RESID 155 (M): C 171.622 171.622 174.908 -3.286 RESID 155 (M): CA 52.041 52.041 55.583 -3.542 RESID 155 (M): CB 31.515 31.515 34.899 -3.384 RESID 155 (M): H 8.247 8.247 7.968 0.279 RESID 156 (T): N 112.525 112.525 113.400 -0.875 RESID 156 (T): HA 5.246 5.246 4.867 0.379 RESID 156 (T): C 171.869 171.869 172.976 -1.107 RESID 156 (T): CA 57.090 57.090 61.874 -4.784 RESID 156 (T): CB 70.166 70.166 71.764 -1.598 RESID 156 (T): H 7.868 7.868 8.467 -0.599 RESID 157 (I): N 118.302 118.302 121.999 -3.697 RESID 157 (I): HA 4.239 4.239 4.461 -0.222 RESID 157 (I): C 172.628 172.628 175.141 -2.513 RESID 157 (I): CA 59.052 59.052 60.614 -1.562 RESID 157 (I): CB 39.243 39.243 41.705 -2.462 RESID 157 (I): H 8.386 8.386 8.948 -0.562 RESID 158 (D): N 128.218 128.218 127.783 0.435 RESID 158 (D): HA 4.337 4.337 4.390 -0.053 RESID 158 (D): C 173.321 173.321 176.404 -3.083 RESID 158 (D): CA 52.762 52.762 55.425 -2.663 RESID 158 (D): CB 37.115 37.115 39.370 -2.256 RESID 158 (D): H 9.300 9.300 9.199 0.101 RESID 159 (G): N 102.560 102.560 102.442 0.118 RESID 159 (G): CA 42.883 42.883 45.246 -2.363 RESID 159 (G): H 8.469 8.469 8.364 0.105 RESID 160 (K): N 121.770 121.770 122.134 -0.364 RESID 160 (K): HA 4.566 4.566 4.661 -0.095 RESID 160 (K): C 172.868 172.868 175.751 -2.883 RESID 160 (K): CA 52.688 52.688 54.109 -1.421 RESID 160 (K): CB 30.130 30.130 33.468 -3.338 RESID 160 (K): H 8.034 8.034 8.013 0.021 RESID 161 (E): N 123.150 123.150 124.762 -1.612 RESID 161 (E): HA 4.266 4.266 4.516 -0.250 RESID 161 (E): C 173.610 173.610 175.677 -2.067 RESID 161 (E): CA 54.388 54.388 56.661 -2.273 RESID 161 (E): CB 28.018 28.018 30.803 -2.785 RESID 161 (E): H 8.551 8.551 8.696 -0.145 RESID 162 (L): N 123.255 123.255 119.686 3.569 RESID 162 (L): HA 4.939 4.939 4.930 0.009 RESID 162 (L): C 173.609 173.609 176.814 -3.205 RESID 162 (L): CA 50.918 50.918 52.946 -2.028 RESID 162 (L): CB 41.030 41.030 44.720 -3.690 RESID 162 (L): H 8.332 8.332 8.128 0.204 RESID 163 (T): N 115.587 115.587 116.037 -0.450 RESID 163 (T): HA 4.536 4.536 4.744 -0.208 RESID 163 (T): C 170.428 170.428 172.964 -2.536 RESID 163 (T): CA 59.334 59.334 61.395 -2.061 RESID 163 (T): CB 68.883 68.883 71.319 -2.436 RESID 163 (T): H 8.541 8.541 8.736 -0.195 RESID 164 (I): N 127.058 127.058 126.168 0.890 RESID 164 (I): HA 5.164 5.164 4.105 1.059 RESID 164 (I): CA 56.814 56.814 60.444 -3.630 RESID 164 (I): CB 37.130 37.130 39.124 -1.994 RESID 164 (I): H 8.871 8.871 8.728 0.143 RESID 165 (S): N 122.727 122.727 122.798 -0.071 RESID 165 (S): HA 5.305 5.305 4.955 0.350 RESID 165 (S): CA 53.505 53.505 55.150 -1.645 RESID 165 (S): CB 61.937 61.937 64.262 -2.325 RESID 165 (S): H 9.327 9.327 8.471 0.856 RESID 166 (P): HA 4.320 4.320 4.476 -0.156 RESID 166 (P): C 170.973 170.973 175.162 -4.189 RESID 166 (P): CA 60.363 60.363 62.887 -2.524 RESID 166 (P): CB 29.866 29.866 32.181 -2.315 RESID 167 (A): N 120.909 120.909 122.111 -1.202 RESID 167 (A): HA 4.809 4.809 4.963 -0.154 RESID 167 (A): CA 47.629 47.629 50.897 -3.268 RESID 167 (A): CB 20.021 20.021 22.436 -2.415 RESID 167 (A): H 8.258 8.258 7.923 0.335 RESID 168 (Y): N 117.928 117.928 120.394 -2.466 RESID 168 (Y): HA 5.123 5.123 5.148 -0.025 RESID 168 (Y): C 171.450 171.450 174.963 -3.513 RESID 168 (Y): CA 53.412 53.412 55.522 -2.110 RESID 168 (Y): CB 40.023 40.023 41.615 -1.592 RESID 168 (Y): H 8.300 8.300 7.923 0.377 RESID 169 (L): N 123.466 123.466 124.154 -0.688 RESID 169 (L): HA 5.030 5.030 4.338 0.692 RESID 169 (L): C 172.024 172.024 175.169 -3.145 RESID 169 (L): CA 51.286 51.286 54.738 -3.452 RESID 169 (L): CB 42.944 42.944 41.860 1.084 RESID 169 (L): H 9.295 9.295 8.626 0.669 RESID 170 (L): N 126.697 126.697 126.752 -0.055 RESID 170 (L): HA 4.618 4.618 4.706 -0.088 RESID 170 (L): CA 50.887 50.887 53.640 -2.753 RESID 170 (L): CB 42.678 42.678 43.435 -0.757 RESID 170 (L): H 8.660 8.660 7.970 0.690 RESID 171 (W): N 124.921 124.921 125.183 -0.262 RESID 171 (W): HA 5.088 5.088 4.754 0.334 RESID 171 (W): C 172.381 172.381 176.910 -4.529 RESID 171 (W): CA 54.029 54.029 57.962 -3.933 RESID 171 (W): CB 28.203 28.203 29.738 -1.535 RESID 171 (W): H 8.373 8.373 8.564 -0.191 N HA C CA CB H RESID 6 (L): -3.372 0.303 -2.277 -3.292 -3.089 -0.079 RESID 7 (V): 0.083 0.528 -2.052 -3.508 -3.350 1.040 RESID 8 (L): 8.495 0.306 -2.831 -1.679 -4.035 0.738 RESID 9 (D): 2.240 0.084 ----- -3.848 0.793 0.013 RESID 10 (P): ----- 0.866 -2.602 -1.761 0.052 ----- RESID 11 (A): -3.721 -0.369 0.139 -2.627 -2.497 -0.611 RESID 12 (L): -3.541 -0.245 ----- -2.354 -3.458 -0.075 RESID 13 (P): ----- -0.185 ----- -1.758 -2.757 ----- RESID 14 (A): 1.598 -0.236 -2.606 -1.538 -1.745 0.081 RESID 15 (N): -4.885 -0.260 -2.660 -2.514 -4.470 0.354 RESID 16 (I): -0.867 -0.157 ----- -3.274 -5.143 -0.124 RESID 17 (T): 4.664 0.114 -2.651 -3.032 -1.628 0.694 RESID 18 (L): -0.960 -0.105 -2.150 -2.161 -2.420 0.013 RESID 19 (K): -2.219 -0.093 ----- -2.626 -2.619 0.122 RESID 20 (D): -1.808 -0.136 -3.143 -1.012 -1.683 -0.434 RESID 21 (L): -3.017 -0.140 ----- -2.799 -2.171 0.198 RESID 23 (S): -3.689 -0.077 ----- -2.299 -2.668 0.014 RESID 24 (L): 4.100 -0.029 ----- -1.664 -1.631 -0.011 RESID 25 (Y): -0.520 -0.401 ----- -2.408 -1.011 0.530 RESID 26 (P): ----- 0.151 -1.752 -1.972 -2.729 ----- RESID 27 (S): -4.691 0.361 ----- -3.430 -2.580 0.488 RESID 28 (F): 2.842 0.127 ----- -5.120 -5.059 -0.027 RESID 29 (H): -1.454 -0.139 -3.414 -1.586 -2.067 -0.449 RESID 30 (S): 0.336 0.276 -1.773 -3.543 -3.955 0.965 RESID 31 (A): 1.550 -0.587 ----- -1.318 -2.771 0.386 RESID 32 (S): -0.130 -0.078 -1.494 -2.656 -2.714 0.420 RESID 33 (D): -2.080 -0.249 -2.367 -2.288 -2.514 -0.062 RESID 34 (I): -2.562 0.383 -2.899 -3.944 -3.040 0.383 RESID 35 (F): -0.037 -0.216 ----- -2.636 -3.257 0.554 RESID 36 (N): -2.687 0.906 ----- -3.393 -2.223 0.024 RESID 37 (V): -3.721 0.220 -2.737 -3.817 -1.969 0.734 RESID 38 (A): -0.521 0.420 ----- -2.511 -3.281 0.657 RESID 39 (K): 2.855 -0.319 ----- -3.334 -1.934 0.740 RESID 40 (P): ----- -0.284 -1.811 -2.478 -2.702 ----- RESID 41 (K): 1.136 -0.480 ----- -0.698 -2.546 0.506 RESID 42 (N): -5.056 -0.193 ----- -1.881 -2.536 0.032 RESID 43 (P): ----- 0.072 -2.902 -1.959 -2.609 ----- RESID 44 (S): 0.578 -0.041 ----- -2.034 -2.656 -0.348 RESID 45 (T): 0.551 0.157 -3.397 -3.474 -2.964 0.457 RESID 46 (N): -5.846 0.688 -2.351 -5.120 0.171 -0.307 RESID 47 (V): -2.405 0.065 -1.250 -1.437 -2.609 1.378 RESID 48 (S): 1.463 0.247 ----- -1.929 -3.302 0.485 RESID 49 (V): 6.364 0.358 -2.459 -2.634 -4.821 1.147 RESID 50 (V): 3.161 -0.279 -2.486 -2.061 -5.525 0.993 RESID 51 (V): 3.170 -0.034 ----- -3.086 -3.129 -0.180 RESID 52 (F): -2.503 -0.143 ----- 1.934 -0.593 -0.592 RESID 53 (D): -2.916 0.291 -2.629 -3.183 -2.099 0.750 RESID 54 (S): 0.331 0.280 ----- -2.866 -1.062 -0.407 RESID 55 (T): 0.129 -0.061 -2.529 -1.524 -3.017 0.535 RESID 56 (K): 1.359 0.018 -2.168 -2.289 -2.476 -0.089 RESID 57 (D): 3.025 -0.421 ----- 1.137 -4.486 0.035 RESID 58 (V): 1.695 -0.943 ----- -0.778 -4.863 -0.123 RESID 59 (E): 0.941 -0.037 ----- -2.624 -2.564 0.082 RESID 60 (D): -0.299 0.042 ----- -2.478 -2.766 0.158 RESID 61 (A): 3.327 0.095 -2.130 -2.085 -0.226 -0.003 RESID 62 (H): -1.692 -0.228 ----- -2.859 -0.568 0.451 RESID 63 (S): 0.376 -0.291 -2.184 -1.297 -2.812 0.695 RESID 64 (G): -0.585 ----- ----- -2.631 ----- -0.064 RESID 65 (L): 2.393 -0.475 ----- -0.626 -3.067 -0.272 RESID 66 (L): 4.492 -0.160 ----- -1.004 -0.003 0.109 RESID 67 (K): -0.394 -0.108 ----- -1.926 -2.871 0.568 RESID 68 (G): 0.223 ----- -3.335 -3.250 ----- -0.581 RESID 69 (N): 1.058 -0.019 -0.530 -2.616 -3.781 0.450 RESID 70 (S): -1.563 -0.172 -2.423 -1.770 -4.345 -0.155 RESID 71 (R): -3.440 0.007 ----- -2.288 -0.984 -0.332 RESID 72 (Q): 2.713 -0.026 -1.039 -2.336 -4.823 -0.055 RESID 73 (T): 6.220 -0.144 -1.947 -0.362 -3.099 0.466 RESID 74 (V): 4.443 0.360 -2.480 -2.244 -1.537 -0.266 RESID 75 (W): -1.154 -0.281 -3.224 -2.316 -1.615 0.082 RESID 76 (R): 3.239 0.048 ----- -1.622 -3.443 0.126 RESID 77 (G): 2.333 ----- -2.761 -1.777 ----- 0.153 RESID 78 (Y): -0.587 0.497 ----- -2.647 -3.776 0.254 RESID 79 (L): 0.606 0.288 -1.606 -4.035 -3.799 -0.112 RESID 80 (T): 0.003 0.582 -5.298 -3.920 -2.865 1.398 RESID 81 (T): -0.320 0.300 -1.189 -3.294 -1.519 -0.946 RESID 82 (D): 2.208 -0.379 ----- -2.225 -3.561 0.444 RESID 83 (K): -4.102 -0.355 -3.085 -5.184 -2.351 -0.940 RESID 84 (E): -0.322 -0.241 -1.812 -1.964 -1.065 -0.170 RESID 85 (V): -3.869 -0.082 ----- -1.786 -4.100 -0.754 RESID 87 (G): -6.924 ----- -2.810 -1.833 ----- 0.062 RESID 88 (L): 1.249 0.081 ----- -2.819 -1.347 -0.368 RESID 89 (V): -0.415 -0.039 ----- -2.510 -3.011 0.168 RESID 90 (L): 4.322 -0.554 -5.257 -1.124 -2.748 0.209 RESID 91 (M): 4.561 0.381 ----- -4.613 -3.701 0.022 RESID 92 (Q): 2.015 -0.374 -2.471 -1.812 -2.737 0.035 RESID 93 (D): 1.198 -0.067 ----- -2.584 -2.662 0.571 RESID 94 (L): -1.902 0.663 ----- -3.982 -1.104 -0.181 RESID 95 (A): -4.623 -0.003 -3.058 -2.212 -1.174 0.792 RESID 96 (F): -0.580 0.518 -3.661 -2.360 -2.695 1.114 RESID 97 (L): 5.057 0.630 -2.437 -4.372 -2.394 1.303 RESID 98 (S): 2.357 0.657 ----- -1.371 -1.820 0.370 RESID 99 (G): -0.783 ----- ----- -2.233 ----- 0.183 RESID 100 (F): -5.562 -0.185 ----- -4.289 -2.962 -0.826 RESID 101 (P): ----- -0.058 ----- -1.279 -1.424 ----- RESID 102 (P): ----- 0.163 -3.223 -3.260 -3.466 ----- RESID 103 (T): -2.281 -0.103 ----- -2.990 -2.898 -0.845 RESID 104 (F): -2.410 -0.148 ----- -1.989 -1.652 0.208 RESID 105 (K): 0.754 -0.112 -2.992 -2.460 -0.336 0.469 RESID 106 (E): -3.360 0.323 ----- -3.596 -1.818 -0.398 RESID 107 (T): 2.556 0.043 ----- 0.097 -4.691 0.448 RESID 108 (N): -1.545 -0.182 -2.870 -1.992 -2.965 0.637 RESID 109 (Q): -1.803 -0.112 -3.293 -3.646 -2.267 -0.519 RESID 110 (L): 0.605 -0.475 -3.299 -2.116 -1.498 -0.573 RESID 111 (K): -2.878 -0.392 ----- -1.681 -1.161 0.503 RESID 112 (T): -5.366 -0.099 -3.669 -2.845 -2.048 -0.689 RESID 113 (K): -0.582 0.229 -3.338 -4.331 -1.553 -0.262 RESID 114 (L): -1.534 -0.019 ----- -3.661 -2.374 -0.139 RESID 115 (P): ----- 0.255 -2.291 -3.445 -1.881 ----- RESID 116 (E): 9.641 0.299 ----- -2.789 -1.338 1.295 RESID 117 (N): -4.452 -0.117 -3.721 -2.794 -3.977 0.519 RESID 118 (L): -1.191 -0.227 ----- -0.316 -0.483 -0.126 RESID 119 (S): 0.180 -0.678 -1.735 0.444 -4.080 0.388 RESID 120 (S): -6.932 0.061 ----- -4.351 -2.662 -0.590 RESID 121 (K): -0.136 0.145 -2.113 -0.917 0.434 -0.165 RESID 122 (V): -3.795 0.557 ----- -4.276 -0.175 -0.316 RESID 123 (K): 3.634 0.038 -0.563 -3.164 -2.295 0.277 RESID 124 (L): 4.128 -0.442 -2.898 -1.242 -4.023 0.728 RESID 125 (L): 5.280 -0.388 -1.480 -1.369 -3.177 0.309 RESID 126 (Q): -5.604 -0.129 ----- -4.187 -1.213 -0.785 RESID 127 (L): 0.481 -0.601 ----- -1.633 -2.844 0.114 RESID 128 (Y): 4.195 0.395 ----- -4.018 -4.652 0.422 RESID 129 (S): -4.736 -0.317 ----- -7.574 -1.940 -0.277 RESID 130 (E): 0.933 -0.171 -0.802 -0.565 -3.933 0.806 RESID 131 (A): -2.879 -0.129 -4.195 -3.050 -1.954 -0.579 RESID 132 (S): -4.903 -0.947 -3.110 -1.636 -3.929 -0.579 RESID 133 (V): -8.270 0.705 -2.510 -3.791 -1.083 0.018 RESID 134 (A): -1.530 0.363 ----- -3.641 -2.014 1.124 RESID 135 (L): 1.324 -0.481 ----- 10.038 -1.460 0.439 RESID 136 (L): 5.356 0.149 -4.036 -3.659 -3.286 0.622 RESID 137 (K): -0.469 0.107 ----- -3.893 -1.338 0.755 RESID 138 (L): 5.649 -0.455 -2.395 -1.210 -3.886 1.079 RESID 139 (N): 4.041 -0.276 -1.838 -2.467 -4.758 -0.762 RESID 140 (N): 4.003 0.003 ----- -3.822 -1.600 0.957 RESID 141 (P): ----- -0.297 ----- -1.620 -4.079 ----- RESID 142 (K): -3.988 0.224 -3.058 -4.293 -2.642 -0.398 RESID 143 (D): 1.103 0.123 ----- -2.860 -1.808 0.139 RESID 144 (F): -2.291 -0.288 ----- -0.653 -2.477 -0.056 RESID 145 (Q): -0.405 0.286 -2.738 -2.905 -3.005 -0.430 RESID 146 (E): -0.242 -0.052 -3.190 -2.603 -2.362 0.381 RESID 147 (L): -3.514 -0.040 ----- -3.293 -1.967 -0.451 RESID 148 (N): -2.787 0.072 ----- -3.652 -1.330 -0.607 RESID 149 (K): 1.879 -0.313 ----- -1.113 -1.969 0.204 RESID 150 (Q): -2.033 0.059 ----- -2.584 -2.858 0.151 RESID 151 (T): -1.368 -0.037 ----- -2.369 -2.432 -0.301 RESID 152 (K): -1.768 0.070 -1.025 -3.264 -1.078 -0.624 RESID 153 (K): 1.183 -0.355 -0.874 -1.318 -3.397 0.757 RESID 154 (N): -2.325 -0.013 ----- -2.292 -4.552 -0.577 RESID 155 (M): 1.210 -0.032 -3.286 -3.542 -3.384 0.279 RESID 156 (T): -0.875 0.379 -1.107 -4.784 -1.598 -0.599 RESID 157 (I): -3.697 -0.222 -2.513 -1.562 -2.462 -0.562 RESID 158 (D): 0.435 -0.053 -3.083 -2.663 -2.256 0.101 RESID 159 (G): 0.118 ----- ----- -2.363 ----- 0.105 RESID 160 (K): -0.364 -0.095 -2.883 -1.421 -3.338 0.021 RESID 161 (E): -1.612 -0.250 -2.067 -2.273 -2.785 -0.145 RESID 162 (L): 3.569 0.009 -3.205 -2.028 -3.690 0.204 RESID 163 (T): -0.450 -0.208 -2.536 -2.061 -2.436 -0.195 RESID 164 (I): 0.890 1.059 ----- -3.630 -1.994 0.143 RESID 165 (S): -0.071 0.350 ----- -1.645 -2.325 0.856 RESID 166 (P): ----- -0.156 -4.189 -2.524 -2.315 ----- RESID 167 (A): -1.202 -0.154 ----- -3.268 -2.415 0.335 RESID 168 (Y): -2.466 -0.025 -3.513 -2.110 -1.592 0.377 RESID 169 (L): -0.688 0.692 -3.145 -3.452 1.084 0.669 RESID 170 (L): -0.055 -0.088 ----- -2.753 -0.757 0.690 RESID 171 (W): -0.262 0.334 -4.529 -3.933 -1.535 -0.191 DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 155 Average Difference: 0.239 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 159 Average Difference: 0.004 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 2.745 ppm Count: 87 Average Difference: 2.571 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 2.903 ppm Count: 165 Average Difference: 2.450 +/- 1.562 ppm DATA CS_STAT_INFO CB RMS: 2.773 ppm Count: 159 Average Difference: 2.486 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 155 Average Difference: -0.136 +/- 0.520 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 118.348 -2.677 RESID 5 (M): HA 5.358 5.358 4.702 0.656 RESID 5 (M): C 171.746 171.746 174.058 -2.312 RESID 5 (M): CA 51.440 51.440 55.568 -4.128 RESID 5 (M): CB 33.375 33.375 36.965 -3.590 RESID 5 (M): H 8.283 8.283 7.904 0.379 RESID 6 (L): N 117.137 117.137 124.592 -7.455 RESID 6 (L): HA 5.142 5.142 4.624 0.518 RESID 6 (L): C 172.261 172.261 175.674 -3.413 RESID 6 (L): CA 50.824 50.824 53.444 -2.620 RESID 6 (L): CB 43.167 43.167 42.996 0.171 RESID 6 (L): H 8.686 8.686 8.911 -0.225 RESID 7 (V): N 120.735 120.735 123.581 -2.846 RESID 7 (V): HA 4.865 4.865 4.160 0.705 RESID 7 (V): C 172.221 172.221 174.195 -1.974 RESID 7 (V): CA 58.057 58.057 60.560 -2.503 RESID 7 (V): CB 31.724 31.724 30.380 1.344 RESID 7 (V): H 9.037 9.037 8.233 0.804 RESID 8 (L): N 127.265 127.265 127.112 0.153 RESID 8 (L): HA 5.023 5.023 4.112 0.911 RESID 8 (L): C 171.788 171.788 175.984 -4.196 RESID 8 (L): CA 51.347 51.347 53.867 -2.520 RESID 8 (L): CB 41.164 41.164 44.566 -3.402 RESID 8 (L): H 9.268 9.268 7.609 1.659 RESID 9 (D): N 121.012 121.012 117.591 3.421 RESID 9 (D): HA 4.909 4.909 4.660 0.249 RESID 9 (D): CA 47.124 47.124 50.572 -3.448 RESID 9 (D): CB 42.409 42.409 39.992 2.417 RESID 9 (D): H 7.994 7.994 7.824 0.170 RESID 10 (P): HA 5.291 5.291 4.576 0.715 RESID 10 (P): C 172.808 172.808 175.622 -2.814 RESID 10 (P): CA 60.590 60.590 62.602 -2.012 RESID 10 (P): CB 32.641 32.641 32.751 -0.110 RESID 11 (A): N 117.635 117.635 121.019 -3.384 RESID 11 (A): HA 4.142 4.142 4.809 -0.667 RESID 11 (A): C 176.261 176.261 175.888 0.373 RESID 11 (A): CA 49.568 49.568 51.652 -2.084 RESID 11 (A): CB 17.008 17.008 20.514 -3.506 RESID 11 (A): H 7.596 7.596 8.341 -0.745 RESID 12 (L): N 120.438 120.438 120.425 0.013 RESID 12 (L): HA 4.373 4.373 5.018 -0.645 RESID 12 (L): CA 50.650 50.650 51.948 -1.298 RESID 12 (L): CB 38.144 38.144 44.007 -5.862 RESID 12 (L): H 8.534 8.534 8.056 0.478 RESID 13 (P): HA 4.324 4.324 4.539 -0.215 RESID 13 (P): CA 60.434 60.434 62.629 -2.195 RESID 13 (P): CB 29.851 29.851 32.867 -3.016 RESID 14 (A): N 123.184 123.184 123.131 0.053 RESID 14 (A): HA 4.020 4.020 4.113 -0.093 RESID 14 (A): C 174.793 174.793 177.949 -3.156 RESID 14 (A): CA 51.423 51.423 53.669 -2.246 RESID 14 (A): CB 16.195 16.195 18.810 -2.615 RESID 14 (A): H 8.455 8.455 8.526 -0.071 RESID 15 (N): N 111.259 111.259 117.710 -6.451 RESID 15 (N): HA 4.521 4.521 4.868 -0.347 RESID 15 (N): C 172.375 172.375 173.673 -1.298 RESID 15 (N): CA 50.473 50.473 52.566 -2.093 RESID 15 (N): CB 34.851 34.851 38.063 -3.212 RESID 15 (N): H 8.012 8.012 8.324 -0.312 RESID 16 (I): N 121.194 121.194 121.212 -0.018 RESID 16 (I): HA 4.212 4.212 4.350 -0.138 RESID 16 (I): CA 57.399 57.399 58.623 -1.224 RESID 16 (I): CB 34.110 34.110 41.034 -6.924 RESID 16 (I): H 7.367 7.367 7.584 -0.217 RESID 17 (T): N 117.674 117.674 114.111 3.563 RESID 17 (T): HA 4.710 4.710 4.623 0.087 RESID 17 (T): C 173.078 173.078 175.615 -2.537 RESID 17 (T): CA 57.222 57.222 60.202 -2.980 RESID 17 (T): CB 69.717 69.717 70.236 -0.519 RESID 17 (T): H 8.577 8.577 8.090 0.487 RESID 18 (L): N 121.057 121.057 120.889 0.168 RESID 18 (L): HA 3.908 3.908 4.054 -0.146 RESID 18 (L): C 176.674 176.674 177.250 -0.576 RESID 18 (L): CA 55.664 55.664 57.063 -1.399 RESID 18 (L): CB 39.586 39.586 41.379 -1.793 RESID 18 (L): H 8.778 8.778 8.619 0.159 RESID 19 (K): N 115.813 115.813 116.819 -1.006 RESID 19 (K): HA 4.024 4.024 4.207 -0.183 RESID 19 (K): CA 55.761 55.761 57.360 -1.599 RESID 19 (K): CB 29.572 29.572 32.202 -2.630 RESID 19 (K): H 7.850 7.850 7.897 -0.047 RESID 20 (D): N 116.001 116.001 118.995 -2.994 RESID 20 (D): HA 4.666 4.666 4.838 -0.172 RESID 20 (D): C 174.838 174.838 177.076 -2.238 RESID 20 (D): CA 52.567 52.567 53.335 -0.768 RESID 20 (D): CB 40.229 40.229 41.611 -1.382 RESID 20 (D): H 7.498 7.498 8.028 -0.530 RESID 21 (L): N 121.133 121.133 122.581 -1.448 RESID 21 (L): HA 4.147 4.147 4.406 -0.259 RESID 21 (L): CA 57.000 57.000 59.377 -2.377 RESID 21 (L): CB 38.071 38.071 40.398 -2.327 RESID 21 (L): H 7.695 7.695 7.414 0.281 RESID 23 (S): N 110.815 110.815 114.860 -4.045 RESID 23 (S): HA 4.214 4.214 4.248 -0.034 RESID 23 (S): CA 57.932 57.932 60.908 -2.976 RESID 23 (S): CB 60.396 60.396 63.009 -2.613 RESID 23 (S): H 7.532 7.532 8.453 -0.921 RESID 24 (L): N 121.943 121.943 116.244 5.699 RESID 24 (L): HA 4.126 4.126 4.306 -0.180 RESID 24 (L): CA 53.663 53.663 55.191 -1.528 RESID 24 (L): CB 41.869 41.869 43.790 -1.921 RESID 24 (L): H 7.348 7.348 7.510 -0.162 RESID 25 (Y): N 116.328 116.328 117.671 -1.343 RESID 25 (Y): HA 4.591 4.591 4.957 -0.366 RESID 25 (Y): CA 52.362 52.362 55.773 -3.411 RESID 25 (Y): CB 37.213 37.213 38.169 -0.955 RESID 25 (Y): H 7.966 7.966 7.554 0.412 RESID 26 (P): HA 4.590 4.590 4.256 0.334 RESID 26 (P): C 176.422 176.422 177.837 -1.415 RESID 26 (P): CA 62.659 62.659 64.880 -2.221 RESID 26 (P): CB 29.398 29.398 31.663 -2.265 RESID 27 (S): N 111.342 111.342 114.175 -2.833 RESID 27 (S): HA 4.613 4.613 4.363 0.250 RESID 27 (S): CA 57.586 57.586 60.442 -2.856 RESID 27 (S): CB 60.346 60.346 62.750 -2.404 RESID 27 (S): H 8.830 8.830 8.680 0.150 RESID 28 (F): N 122.984 122.984 118.654 4.330 RESID 28 (F): HA 4.992 4.992 5.047 -0.055 RESID 28 (F): CA 52.579 52.579 57.126 -4.547 RESID 28 (F): CB 32.661 32.661 40.918 -8.257 RESID 28 (F): H 8.753 8.753 8.034 0.719 RESID 29 (H): N 116.556 116.556 120.326 -3.770 RESID 29 (H): HA 4.298 4.298 4.438 -0.140 RESID 29 (H): C 172.282 172.282 175.848 -3.566 RESID 29 (H): CA 55.941 55.941 57.896 -1.955 RESID 29 (H): CB 26.656 26.656 29.040 -2.384 RESID 29 (H): H 7.451 7.451 7.873 -0.422 RESID 30 (S): N 115.482 115.482 115.489 -0.007 RESID 30 (S): HA 4.611 4.611 4.140 0.471 RESID 30 (S): C 171.589 171.589 173.796 -2.207 RESID 30 (S): CA 55.239 55.239 58.342 -3.103 RESID 30 (S): CB 60.267 60.267 63.017 -2.750 RESID 30 (S): H 8.696 8.696 8.392 0.304 RESID 31 (A): N 125.327 125.327 122.374 2.953 RESID 31 (A): HA 3.312 3.312 3.464 -0.152 RESID 31 (A): CA 50.502 50.502 51.424 -0.922 RESID 31 (A): CB 16.312 16.312 19.433 -3.121 RESID 31 (A): H 7.605 7.605 7.043 0.562 RESID 32 (S): N 115.142 115.142 114.643 0.499 RESID 32 (S): HA 4.487 4.487 4.527 -0.040 RESID 32 (S): C 171.869 171.869 173.813 -1.944 RESID 32 (S): CA 55.612 55.612 58.072 -2.460 RESID 32 (S): CB 62.147 62.147 64.108 -1.960 RESID 32 (S): H 8.949 8.949 8.258 0.691 RESID 33 (D): N 116.955 116.955 119.709 -2.754 RESID 33 (D): HA 4.680 4.680 4.823 -0.143 RESID 33 (D): C 170.979 170.979 173.398 -2.419 RESID 33 (D): CA 51.502 51.502 53.750 -2.248 RESID 33 (D): CB 41.889 41.889 43.614 -1.725 RESID 33 (D): H 7.385 7.385 7.358 0.027 RESID 34 (I): N 116.837 116.837 118.481 -1.644 RESID 34 (I): HA 5.268 5.268 4.549 0.719 RESID 34 (I): C 170.527 170.527 173.599 -3.072 RESID 34 (I): CA 56.469 56.469 59.851 -3.382 RESID 34 (I): CB 38.344 38.344 41.364 -3.020 RESID 34 (I): H 8.690 8.690 8.426 0.264 RESID 35 (F): N 121.424 121.424 120.895 0.529 RESID 35 (F): HA 4.841 4.841 4.902 -0.061 RESID 35 (F): CA 52.947 52.947 55.987 -3.040 RESID 35 (F): CB 37.924 37.924 41.105 -3.181 RESID 35 (F): H 8.404 8.404 8.326 0.078 RESID 36 (N): N 119.667 119.667 122.642 -2.975 RESID 36 (N): HA 5.837 5.837 4.903 0.934 RESID 36 (N): CA 49.167 49.167 53.913 -4.746 RESID 36 (N): CB 37.068 37.068 39.633 -2.565 RESID 36 (N): H 8.672 8.672 8.791 -0.119 RESID 37 (V): N 115.079 115.079 117.947 -2.868 RESID 37 (V): HA 4.596 4.596 4.640 -0.044 RESID 37 (V): C 171.184 171.184 173.307 -2.123 RESID 37 (V): CA 56.363 56.363 59.276 -2.913 RESID 37 (V): CB 33.592 33.592 35.008 -1.417 RESID 37 (V): H 8.621 8.621 8.372 0.249 RESID 38 (A): N 125.075 125.075 121.725 3.350 RESID 38 (A): HA 4.633 4.633 4.573 0.060 RESID 38 (A): CA 49.472 49.472 50.697 -1.225 RESID 38 (A): CB 16.330 16.330 20.262 -3.932 RESID 38 (A): H 9.006 9.006 8.295 0.711 RESID 39 (K): N 123.664 123.664 120.965 2.699 RESID 39 (K): HA 4.102 4.102 4.400 -0.298 RESID 39 (K): CA 52.225 52.225 55.504 -3.279 RESID 39 (K): CB 30.399 30.399 32.505 -2.106 RESID 39 (K): H 8.643 8.643 8.561 0.082 RESID 40 (P): HA 4.177 4.177 4.480 -0.303 RESID 40 (P): C 175.007 175.007 177.307 -2.300 RESID 40 (P): CA 62.383 62.383 64.837 -2.454 RESID 40 (P): CB 29.300 29.300 32.035 -2.735 RESID 41 (K): N 114.666 114.666 114.977 -0.311 RESID 41 (K): HA 4.057 4.057 4.554 -0.497 RESID 41 (K): CA 55.027 55.027 56.148 -1.121 RESID 41 (K): CB 28.854 28.854 33.075 -4.221 RESID 41 (K): H 8.419 8.419 7.923 0.496 RESID 42 (N): N 115.006 115.006 118.599 -3.593 RESID 42 (N): HA 4.989 4.989 5.109 -0.120 RESID 42 (N): CA 49.233 49.233 51.009 -1.776 RESID 42 (N): CB 36.682 36.682 39.490 -2.808 RESID 42 (N): H 7.729 7.729 7.627 0.102 RESID 43 (P): HA 4.666 4.666 4.582 0.084 RESID 43 (P): C 174.156 174.156 176.845 -2.689 RESID 43 (P): CA 62.235 62.235 63.568 -1.333 RESID 43 (P): CB 29.268 29.268 32.050 -2.782 RESID 44 (S): N 114.353 114.353 114.409 -0.056 RESID 44 (S): HA 4.394 4.394 4.577 -0.183 RESID 44 (S): CA 57.157 57.157 59.223 -2.066 RESID 44 (S): CB 60.850 60.850 63.344 -2.494 RESID 44 (S): H 7.792 7.792 8.110 -0.318 RESID 45 (T): N 115.368 115.368 113.699 1.669 RESID 45 (T): HA 4.670 4.670 4.542 0.128 RESID 45 (T): C 169.565 169.565 172.665 -3.100 RESID 45 (T): CA 57.454 57.454 59.655 -2.201 RESID 45 (T): CB 68.685 68.685 71.258 -2.573 RESID 45 (T): H 8.221 8.221 7.295 0.926 RESID 46 (N): N 117.971 117.971 118.479 -0.508 RESID 46 (N): HA 5.710 5.710 5.135 0.576 RESID 46 (N): C 172.576 172.576 173.922 -1.346 RESID 46 (N): CA 49.495 49.495 52.629 -3.134 RESID 46 (N): CB 39.429 39.429 41.985 -2.556 RESID 46 (N): H 8.367 8.367 8.336 0.030 RESID 47 (V): N 112.298 112.298 114.854 -2.556 RESID 47 (V): HA 4.795 4.795 5.175 -0.380 RESID 47 (V): C 172.889 172.889 174.307 -1.418 RESID 47 (V): CA 57.475 57.475 58.799 -1.324 RESID 47 (V): CB 31.807 31.807 35.401 -3.594 RESID 47 (V): H 9.272 9.272 9.098 0.174 RESID 48 (S): N 115.257 115.257 113.297 1.960 RESID 48 (S): HA 5.449 5.449 5.001 0.448 RESID 48 (S): CA 55.515 55.515 56.990 -1.476 RESID 48 (S): CB 62.916 62.916 65.277 -2.361 RESID 48 (S): H 8.654 8.654 8.261 0.393 RESID 49 (V): N 125.395 125.395 118.585 6.810 RESID 49 (V): HA 4.428 4.428 4.278 0.150 RESID 49 (V): C 170.803 170.803 173.882 -3.079 RESID 49 (V): CA 58.323 58.323 60.133 -1.810 RESID 49 (V): CB 29.861 29.861 35.259 -5.398 RESID 49 (V): H 9.252 9.252 8.228 1.024 RESID 50 (V): N 126.413 126.413 121.055 5.358 RESID 50 (V): HA 4.361 4.361 4.426 -0.065 RESID 50 (V): C 172.270 172.270 175.023 -2.753 RESID 50 (V): CA 58.197 58.197 59.336 -1.139 RESID 50 (V): CB 30.261 30.261 34.388 -4.127 RESID 50 (V): H 9.011 9.011 7.690 1.321 RESID 51 (V): N 123.363 123.363 118.575 4.788 RESID 51 (V): HA 4.357 4.357 4.413 -0.056 RESID 51 (V): CA 58.109 58.109 61.388 -3.279 RESID 51 (V): CB 31.150 31.150 34.916 -3.766 RESID 51 (V): H 7.801 7.801 7.844 -0.043 RESID 52 (F): N 121.151 121.151 122.819 -1.668 RESID 52 (F): HA 4.704 4.704 4.782 -0.078 RESID 52 (F): CA 58.898 58.898 56.910 1.988 RESID 52 (F): CB 41.250 41.250 41.613 -0.363 RESID 52 (F): H 8.161 8.161 8.889 -0.728 RESID 53 (D): N 118.329 118.329 120.037 -1.708 RESID 53 (D): HA 4.746 4.746 4.642 0.104 RESID 53 (D): C 173.974 173.974 175.785 -1.811 RESID 53 (D): CA 53.111 53.111 54.736 -1.625 RESID 53 (D): CB 39.429 39.429 41.739 -2.310 RESID 53 (D): H 9.893 9.893 9.028 0.865 RESID 54 (S): N 109.050 109.050 111.819 -2.769 RESID 54 (S): HA 4.955 4.955 4.777 0.178 RESID 54 (S): CA 54.130 54.130 57.633 -3.503 RESID 54 (S): CB 64.123 64.123 64.778 -0.655 RESID 54 (S): H 7.555 7.555 7.443 0.112 RESID 55 (T): N 118.117 118.117 116.302 1.815 RESID 55 (T): HA 3.915 3.915 4.043 -0.128 RESID 55 (T): C 173.501 173.501 176.375 -2.874 RESID 55 (T): CA 63.359 63.359 65.253 -1.894 RESID 55 (T): CB 65.638 65.638 68.816 -3.178 RESID 55 (T): H 8.995 8.995 8.444 0.551 RESID 56 (K): N 123.226 123.226 121.261 1.965 RESID 56 (K): HA 4.043 4.043 3.930 0.113 RESID 56 (K): C 175.347 175.347 179.070 -3.723 RESID 56 (K): CA 56.367 56.367 59.945 -3.578 RESID 56 (K): CB 29.485 29.485 31.607 -2.122 RESID 56 (K): H 8.161 8.161 8.424 -0.263 RESID 57 (D): N 117.820 117.820 117.926 -0.106 RESID 57 (D): HA 4.365 4.365 4.487 -0.122 RESID 57 (D): CA 54.503 54.503 56.628 -2.125 RESID 57 (D): CB 38.058 38.058 41.063 -3.005 RESID 57 (D): H 7.593 7.593 7.796 -0.203 RESID 58 (V): N 120.383 120.383 120.286 0.097 RESID 58 (V): HA 2.424 2.424 2.686 -0.262 RESID 58 (V): CA 62.988 62.988 65.771 -2.783 RESID 58 (V): CB 28.487 28.487 30.774 -2.287 RESID 58 (V): H 7.281 7.281 7.175 0.106 RESID 59 (E): N 121.261 121.261 119.658 1.603 RESID 59 (E): HA 3.914 3.914 3.932 -0.018 RESID 59 (E): CA 56.938 56.938 59.704 -2.766 RESID 59 (E): CB 26.582 26.582 29.288 -2.706 RESID 59 (E): H 7.922 7.922 8.426 -0.504 RESID 60 (D): N 120.765 120.765 119.982 0.783 RESID 60 (D): HA 4.369 4.369 4.359 0.010 RESID 60 (D): CA 54.626 54.626 57.164 -2.538 RESID 60 (D): CB 37.835 37.835 40.821 -2.986 RESID 60 (D): H 8.255 8.255 7.690 0.565 RESID 61 (A): N 123.491 123.491 121.972 1.519 RESID 61 (A): HA 4.175 4.175 4.060 0.115 RESID 61 (A): C 177.885 177.885 179.448 -1.563 RESID 61 (A): CA 52.569 52.569 54.457 -1.888 RESID 61 (A): CB 17.796 17.796 17.776 0.020 RESID 61 (A): H 7.935 7.935 7.701 0.234 RESID 62 (H): N 118.694 118.694 117.463 1.231 RESID 62 (H): HA 4.079 4.079 4.441 -0.362 RESID 62 (H): CA 56.731 56.731 58.038 -1.307 RESID 62 (H): CB 29.333 29.333 29.407 -0.073 RESID 62 (H): H 8.624 8.624 8.398 0.226 RESID 63 (S): N 114.190 114.190 114.457 -0.267 RESID 63 (S): HA 4.126 4.126 4.337 -0.211 RESID 63 (S): C 173.876 173.876 176.939 -3.063 RESID 63 (S): CA 58.749 58.749 60.438 -1.689 RESID 63 (S): CB 60.292 60.292 62.767 -2.475 RESID 63 (S): H 8.560 8.560 7.986 0.574 RESID 64 (G): N 106.617 106.617 108.736 -2.119 RESID 64 (G): CA 43.351 43.351 46.964 -3.613 RESID 64 (G): H 7.738 7.738 7.903 -0.165 RESID 65 (L): N 122.000 122.000 119.236 2.764 RESID 65 (L): HA 4.186 4.186 4.636 -0.450 RESID 65 (L): CA 53.439 53.439 53.570 -0.131 RESID 65 (L): CB 39.948 39.948 41.773 -1.825 RESID 65 (L): H 7.369 7.369 7.501 -0.132 RESID 66 (L): N 122.177 122.177 122.524 -0.347 RESID 66 (L): HA 4.247 4.247 4.476 -0.229 RESID 66 (L): CA 53.191 53.191 55.167 -1.976 RESID 66 (L): CB 39.403 39.403 40.242 -0.839 RESID 66 (L): H 8.018 8.018 8.028 -0.010 RESID 67 (K): N 120.859 120.859 120.433 0.426 RESID 67 (K): HA 4.260 4.260 4.503 -0.243 RESID 67 (K): CA 54.161 54.161 55.469 -1.308 RESID 67 (K): CB 30.273 30.273 32.744 -2.471 RESID 67 (K): H 8.029 8.029 8.121 -0.092 RESID 68 (G): N 108.599 108.599 111.454 -2.855 RESID 68 (G): C 171.281 171.281 174.402 -3.121 RESID 68 (G): CA 43.012 43.012 45.909 -2.897 RESID 68 (G): H 8.079 8.079 8.753 -0.674 RESID 69 (N): N 118.693 118.693 124.275 -5.582 RESID 69 (N): HA 4.769 4.769 4.721 0.048 RESID 69 (N): C 172.672 172.672 173.981 -1.309 RESID 69 (N): CA 50.211 50.211 52.987 -2.776 RESID 69 (N): CB 36.333 36.333 38.454 -2.121 RESID 69 (N): H 8.276 8.276 8.262 0.014 RESID 70 (S): N 116.155 116.155 118.105 -1.950 RESID 70 (S): HA 4.431 4.431 4.596 -0.165 RESID 70 (S): C 172.217 172.217 174.785 -2.568 RESID 70 (S): CA 56.233 56.233 57.903 -1.670 RESID 70 (S): CB 61.116 61.116 65.292 -4.176 RESID 70 (S): H 8.280 8.280 8.590 -0.310 RESID 71 (R): N 121.725 121.725 126.525 -4.800 RESID 71 (R): HA 4.314 4.314 4.320 -0.006 RESID 71 (R): CA 53.637 53.637 56.106 -2.469 RESID 71 (R): CB 27.639 27.639 28.411 -0.772 RESID 71 (R): H 8.374 8.374 8.771 -0.397 RESID 72 (Q): N 120.077 120.077 117.805 2.272 RESID 72 (Q): HA 4.484 4.484 4.545 -0.061 RESID 72 (Q): C 172.511 172.511 174.427 -1.916 RESID 72 (Q): CA 52.943 52.943 54.783 -1.840 RESID 72 (Q): CB 28.004 28.004 32.780 -4.776 RESID 72 (Q): H 7.830 7.830 8.008 -0.178 RESID 73 (T): N 120.260 120.260 115.905 4.355 RESID 73 (T): HA 4.397 4.397 4.572 -0.175 RESID 73 (T): C 170.462 170.462 172.468 -2.006 RESID 73 (T): CA 59.792 59.792 60.722 -0.930 RESID 73 (T): CB 67.064 67.064 70.581 -3.517 RESID 73 (T): H 8.737 8.737 8.723 0.014 RESID 74 (V): N 123.902 123.902 121.310 2.592 RESID 74 (V): HA 5.110 5.110 4.020 1.090 RESID 74 (V): C 171.930 171.930 174.724 -2.794 RESID 74 (V): CA 57.518 57.518 61.166 -3.648 RESID 74 (V): CB 31.688 31.688 33.528 -1.840 RESID 74 (V): H 7.921 7.921 8.315 -0.394 RESID 75 (W): N 127.148 127.148 127.826 -0.678 RESID 75 (W): HA 4.999 4.999 5.031 -0.032 RESID 75 (W): C 172.241 172.241 175.962 -3.721 RESID 75 (W): CA 52.870 52.870 54.781 -1.911 RESID 75 (W): CB 30.682 30.682 31.067 -0.385 RESID 75 (W): H 9.143 9.143 8.788 0.355 RESID 76 (R): N 121.619 121.619 118.993 2.626 RESID 76 (R): HA 4.750 4.750 4.405 0.345 RESID 76 (R): CA 53.132 53.132 56.592 -3.460 RESID 76 (R): CB 29.524 29.524 31.057 -1.533 RESID 76 (R): H 8.860 8.860 8.771 0.089 RESID 77 (G): N 110.567 110.567 110.298 0.269 RESID 77 (G): C 168.772 168.772 171.785 -3.013 RESID 77 (G): CA 43.608 43.608 45.325 -1.717 RESID 77 (G): H 8.122 8.122 7.944 0.178 RESID 78 (Y): N 116.722 116.722 119.457 -2.735 RESID 78 (Y): HA 5.562 5.562 5.508 0.054 RESID 78 (Y): CA 53.865 53.865 56.676 -2.811 RESID 78 (Y): CB 39.626 39.626 43.250 -3.624 RESID 78 (Y): H 8.867 8.867 9.079 -0.212 RESID 79 (L): N 120.628 120.628 120.437 0.191 RESID 79 (L): HA 5.577 5.577 5.690 -0.113 RESID 79 (L): C 174.574 174.574 176.411 -1.837 RESID 79 (L): CA 50.530 50.530 53.449 -2.919 RESID 79 (L): CB 42.181 42.181 45.656 -3.475 RESID 79 (L): H 8.853 8.853 8.683 0.170 RESID 80 (T): N 116.583 116.583 113.914 2.669 RESID 80 (T): HA 5.573 5.573 4.624 0.949 RESID 80 (T): C 169.369 169.369 173.336 -3.967 RESID 80 (T): CA 56.194 56.194 61.287 -5.093 RESID 80 (T): CB 68.561 68.561 71.129 -2.568 RESID 80 (T): H 9.725 9.725 8.448 1.277 RESID 81 (T): N 113.045 113.045 112.408 0.637 RESID 81 (T): HA 4.479 4.479 4.261 0.218 RESID 81 (T): C 173.143 173.143 173.857 -0.714 RESID 81 (T): CA 58.641 58.641 62.379 -3.737 RESID 81 (T): CB 67.617 67.617 69.175 -1.558 RESID 81 (T): H 7.320 7.320 8.270 -0.950 RESID 82 (D): N 125.143 125.143 124.567 0.576 RESID 82 (D): HA 4.443 4.443 4.791 -0.348 RESID 82 (D): CA 51.987 51.987 54.588 -2.601 RESID 82 (D): CB 39.157 39.157 41.274 -2.117 RESID 82 (D): H 8.314 8.314 7.845 0.469 RESID 83 (K): N 119.224 119.224 125.626 -6.402 RESID 83 (K): HA 3.693 3.693 3.995 -0.302 RESID 83 (K): C 174.124 174.124 176.523 -2.399 RESID 83 (K): CA 52.998 52.998 56.587 -3.589 RESID 83 (K): CB 30.318 30.318 31.711 -1.393 RESID 83 (K): H 7.810 7.810 8.788 -0.978 RESID 84 (E): N 119.676 119.676 117.440 2.236 RESID 84 (E): HA 4.130 4.130 4.367 -0.237 RESID 84 (E): C 173.418 173.418 176.572 -3.154 RESID 84 (E): CA 54.334 54.334 56.029 -1.695 RESID 84 (E): CB 27.270 27.270 30.374 -3.104 RESID 84 (E): H 8.167 8.167 7.750 0.417 RESID 85 (V): N 118.088 118.088 122.996 -4.908 RESID 85 (V): HA 4.362 4.362 4.213 0.149 RESID 85 (V): CA 56.822 56.822 59.949 -3.127 RESID 85 (V): CB 30.761 30.761 31.221 -0.460 RESID 85 (V): H 6.917 6.917 7.440 -0.523 RESID 87 (G): N 107.536 107.536 114.010 -6.474 RESID 87 (G): C 172.179 172.179 174.441 -2.262 RESID 87 (G): CA 43.267 43.267 44.757 -1.490 RESID 87 (G): H 8.391 8.391 8.413 -0.022 RESID 88 (L): N 118.801 118.801 117.751 1.050 RESID 88 (L): HA 4.438 4.438 4.125 0.313 RESID 88 (L): CA 52.462 52.462 55.562 -3.100 RESID 88 (L): CB 40.821 40.821 41.642 -0.821 RESID 88 (L): H 7.177 7.177 7.474 -0.297 RESID 89 (V): N 121.225 121.225 123.375 -2.150 RESID 89 (V): HA 4.329 4.329 4.237 0.092 RESID 89 (V): CA 58.514 58.514 61.232 -2.718 RESID 89 (V): CB 31.884 31.884 33.999 -2.115 RESID 89 (V): H 8.753 8.753 8.261 0.492 RESID 90 (L): N 129.266 129.266 125.171 4.095 RESID 90 (L): HA 4.055 4.055 4.660 -0.605 RESID 90 (L): C 171.746 171.746 176.786 -5.040 RESID 90 (L): CA 53.465 53.465 53.980 -0.515 RESID 90 (L): CB 40.119 40.119 44.227 -4.108 RESID 90 (L): H 8.620 8.620 8.359 0.261 RESID 91 (M): N 126.101 126.101 122.639 3.462 RESID 91 (M): HA 4.816 4.816 4.490 0.326 RESID 91 (M): CA 50.407 50.407 55.688 -5.281 RESID 91 (M): CB 28.765 28.765 32.892 -4.127 RESID 91 (M): H 8.290 8.290 8.336 -0.046 RESID 92 (Q): N 122.413 122.413 116.323 6.090 RESID 92 (Q): HA 3.929 3.929 4.409 -0.480 RESID 92 (Q): C 172.421 172.421 175.789 -3.368 RESID 92 (Q): CA 55.740 55.740 57.837 -2.097 RESID 92 (Q): CB 26.456 26.456 30.133 -3.676 RESID 92 (Q): H 8.730 8.730 8.352 0.378 RESID 93 (D): N 112.856 112.856 118.716 -5.860 RESID 93 (D): HA 4.479 4.479 4.652 -0.173 RESID 93 (D): CA 51.111 51.111 54.081 -2.970 RESID 93 (D): CB 38.499 38.499 41.160 -2.662 RESID 93 (D): H 8.557 8.557 8.425 0.132 RESID 94 (L): N 117.181 117.181 119.451 -2.270 RESID 94 (L): HA 5.355 5.355 4.470 0.885 RESID 94 (L): CA 49.765 49.765 53.901 -4.136 RESID 94 (L): CB 44.663 44.663 45.583 -0.920 RESID 94 (L): H 7.141 7.141 7.424 -0.283 RESID 95 (A): N 117.634 117.634 125.018 -7.384 RESID 95 (A): HA 4.536 4.536 4.633 -0.097 RESID 95 (A): C 171.930 171.930 174.352 -2.422 RESID 95 (A): CA 48.787 48.787 51.180 -2.393 RESID 95 (A): CB 20.585 20.585 21.945 -1.360 RESID 95 (A): H 8.338 8.338 7.492 0.846 RESID 96 (F): N 117.026 117.026 115.475 1.551 RESID 96 (F): HA 5.582 5.582 5.522 0.060 RESID 96 (F): C 172.303 172.303 174.882 -2.579 RESID 96 (F): CA 54.620 54.620 56.626 -2.006 RESID 96 (F): CB 39.480 39.480 43.957 -4.477 RESID 96 (F): H 9.148 9.148 8.070 1.078 RESID 97 (L): N 125.544 125.544 121.158 4.386 RESID 97 (L): HA 5.507 5.507 4.839 0.668 RESID 97 (L): C 172.103 172.103 174.322 -2.219 RESID 97 (L): CA 50.340 50.340 55.031 -4.691 RESID 97 (L): CB 44.055 44.055 45.811 -1.756 RESID 97 (L): H 9.727 9.727 8.411 1.316 RESID 98 (S): N 119.966 119.966 119.890 0.076 RESID 98 (S): HA 5.017 5.017 4.929 0.088 RESID 98 (S): CA 54.697 54.697 56.226 -1.529 RESID 98 (S): CB 63.504 63.504 65.718 -2.214 RESID 98 (S): H 9.377 9.377 8.355 1.022 RESID 99 (G): N 106.873 106.873 108.821 -1.948 RESID 99 (G): CA 42.725 42.725 45.749 -3.024 RESID 99 (G): H 8.611 8.611 8.351 0.260 RESID 100 (F): N 113.203 113.203 118.514 -5.311 RESID 100 (F): HA 4.573 4.573 4.722 -0.149 RESID 100 (F): CA 49.925 49.925 54.306 -4.381 RESID 100 (F): CB 34.871 34.871 37.790 -2.919 RESID 100 (F): H 6.247 6.247 7.159 -0.912 RESID 101 (P): HA 4.668 4.668 4.622 0.046 RESID 101 (P): CA 60.482 60.482 61.673 -1.191 RESID 101 (P): CB 29.545 29.545 31.184 -1.639 RESID 102 (P): HA 4.800 4.800 4.484 0.316 RESID 102 (P): C 173.889 173.889 177.584 -3.695 RESID 102 (P): CA 61.121 61.121 64.479 -3.358 RESID 102 (P): CB 28.396 28.396 31.879 -3.483 RESID 103 (T): N 107.723 107.723 111.983 -4.260 RESID 103 (T): HA 4.032 4.032 4.198 -0.166 RESID 103 (T): CA 59.347 59.347 62.557 -3.210 RESID 103 (T): CB 65.694 65.694 67.004 -1.310 RESID 103 (T): H 7.083 7.083 8.172 -1.089 RESID 104 (F): N 120.962 120.962 119.645 1.317 RESID 104 (F): HA 4.450 4.450 4.988 -0.538 RESID 104 (F): CA 55.302 55.302 56.629 -1.327 RESID 104 (F): CB 36.013 36.013 40.359 -4.346 RESID 104 (F): H 7.658 7.658 7.719 -0.061 RESID 105 (K): N 121.498 121.498 120.091 1.407 RESID 105 (K): HA 4.469 4.469 4.444 0.025 RESID 105 (K): C 172.995 172.995 175.880 -2.885 RESID 105 (K): CA 53.096 53.096 56.970 -3.874 RESID 105 (K): CB 32.327 32.327 32.020 0.307 RESID 105 (K): H 8.578 8.578 8.592 -0.014 RESID 106 (E): N 116.935 116.935 119.178 -2.243 RESID 106 (E): HA 4.870 4.870 4.583 0.287 RESID 106 (E): CA 51.743 51.743 55.160 -3.417 RESID 106 (E): CB 30.364 30.364 33.129 -2.764 RESID 106 (E): H 7.630 7.630 7.848 -0.218 RESID 107 (T): N 119.621 119.621 117.094 2.527 RESID 107 (T): HA 4.079 4.079 4.026 0.053 RESID 107 (T): CA 65.559 65.559 66.161 -0.602 RESID 107 (T): CB 64.256 64.256 69.006 -4.750 RESID 107 (T): H 8.999 8.999 8.577 0.422 RESID 108 (N): N 118.158 118.158 118.392 -0.234 RESID 108 (N): HA 4.325 4.325 4.507 -0.182 RESID 108 (N): C 174.526 174.526 176.117 -1.591 RESID 108 (N): CA 53.805 53.805 55.053 -1.248 RESID 108 (N): CB 35.373 35.373 38.087 -2.714 RESID 108 (N): H 8.955 8.955 8.668 0.287 RESID 109 (Q): N 117.945 117.945 119.309 -1.364 RESID 109 (Q): HA 4.061 4.061 4.157 -0.096 RESID 109 (Q): C 175.146 175.146 177.758 -2.612 RESID 109 (Q): CA 55.349 55.349 58.830 -3.481 RESID 109 (Q): CB 26.637 26.637 29.270 -2.633 RESID 109 (Q): H 7.373 7.373 7.291 0.082 RESID 110 (L): N 117.444 117.444 117.767 -0.323 RESID 110 (L): HA 3.638 3.638 3.836 -0.198 RESID 110 (L): C 174.946 174.946 178.999 -4.053 RESID 110 (L): CA 54.047 54.047 56.945 -2.898 RESID 110 (L): CB 39.059 39.059 40.722 -1.663 RESID 110 (L): H 6.911 6.911 7.607 -0.696 RESID 111 (K): N 117.394 117.394 120.529 -3.135 RESID 111 (K): HA 3.486 3.486 3.840 -0.354 RESID 111 (K): CA 57.653 57.653 59.261 -1.608 RESID 111 (K): CB 30.445 30.445 32.026 -1.581 RESID 111 (K): H 8.114 8.114 8.002 0.112 RESID 112 (T): N 107.342 107.342 108.294 -0.952 RESID 112 (T): HA 4.087 4.087 4.429 -0.342 RESID 112 (T): C 172.243 172.243 174.553 -2.310 RESID 112 (T): CA 61.479 61.479 60.757 0.722 RESID 112 (T): CB 66.694 66.694 68.981 -2.287 RESID 112 (T): H 7.261 7.261 7.446 -0.185 RESID 113 (K): N 118.725 118.725 121.202 -2.477 RESID 113 (K): HA 4.470 4.470 4.411 0.059 RESID 113 (K): C 173.361 173.361 176.345 -2.984 RESID 113 (K): CA 51.574 51.574 54.362 -2.788 RESID 113 (K): CB 30.634 30.634 31.817 -1.183 RESID 113 (K): H 7.190 7.190 7.695 -0.505 RESID 114 (L): N 119.469 119.469 121.437 -1.968 RESID 114 (L): HA 4.140 4.140 4.406 -0.266 RESID 114 (L): CA 50.674 50.674 53.348 -2.674 RESID 114 (L): CB 39.043 39.043 41.279 -2.236 RESID 114 (L): H 7.116 7.116 7.711 -0.595 RESID 115 (P): HA 4.572 4.572 4.387 0.185 RESID 115 (P): C 175.325 175.325 176.884 -1.559 RESID 115 (P): CA 60.048 60.048 64.790 -4.742 RESID 115 (P): CB 29.583 29.583 32.578 -2.995 RESID 116 (E): N 125.753 125.753 116.009 9.744 RESID 116 (E): HA 4.115 4.115 4.228 -0.113 RESID 116 (E): CA 56.958 56.958 57.578 -0.620 RESID 116 (E): CB 26.981 26.981 29.171 -2.190 RESID 116 (E): H 9.130 9.130 8.061 1.069 RESID 117 (N): N 115.318 115.318 120.960 -5.642 RESID 117 (N): HA 4.375 4.375 4.467 -0.092 RESID 117 (N): C 172.675 172.675 176.032 -3.357 RESID 117 (N): CA 52.663 52.663 55.230 -2.567 RESID 117 (N): CB 34.637 34.637 38.296 -3.659 RESID 117 (N): H 8.767 8.767 8.714 0.053 RESID 118 (L): N 117.316 117.316 118.448 -1.132 RESID 118 (L): HA 4.347 4.347 4.712 -0.365 RESID 118 (L): CA 53.577 53.577 54.682 -1.105 RESID 118 (L): CB 41.273 41.273 42.706 -1.433 RESID 118 (L): H 7.445 7.445 7.549 -0.104 RESID 119 (S): N 113.505 113.505 112.681 0.824 RESID 119 (S): HA 3.871 3.871 4.594 -0.723 RESID 119 (S): C 172.947 172.947 175.145 -2.198 RESID 119 (S): CA 58.516 58.516 57.405 1.111 RESID 119 (S): CB 60.179 60.179 63.450 -3.271 RESID 119 (S): H 8.545 8.545 8.167 0.378 RESID 120 (S): N 111.486 111.486 117.936 -6.450 RESID 120 (S): HA 4.345 4.345 4.371 -0.026 RESID 120 (S): CA 57.020 57.020 60.489 -3.469 RESID 120 (S): CB 60.870 60.870 63.851 -2.981 RESID 120 (S): H 7.889 7.889 8.425 -0.536 RESID 121 (K): N 118.294 118.294 118.761 -0.467 RESID 121 (K): HA 4.615 4.615 4.459 0.156 RESID 121 (K): C 173.510 173.510 175.012 -1.502 RESID 121 (K): CA 54.200 54.200 55.469 -1.269 RESID 121 (K): CB 33.891 33.891 32.863 1.028 RESID 121 (K): H 7.632 7.632 8.239 -0.607 RESID 122 (V): N 110.300 110.300 115.514 -5.214 RESID 122 (V): HA 5.213 5.213 4.605 0.608 RESID 122 (V): CA 55.452 55.452 59.896 -4.444 RESID 122 (V): CB 33.601 33.601 33.583 0.018 RESID 122 (V): H 7.308 7.308 7.622 -0.314 RESID 123 (K): N 119.285 119.285 118.289 0.996 RESID 123 (K): HA 4.556 4.556 4.458 0.098 RESID 123 (K): C 173.165 173.165 174.048 -0.883 RESID 123 (K): CA 51.695 51.695 54.934 -3.239 RESID 123 (K): CB 32.894 32.894 37.261 -4.367 RESID 123 (K): H 8.740 8.740 7.997 0.743 RESID 124 (L): N 126.921 126.921 122.796 4.125 RESID 124 (L): HA 4.127 4.127 4.512 -0.385 RESID 124 (L): C 172.462 172.462 175.971 -3.509 RESID 124 (L): CA 52.549 52.549 54.172 -1.623 RESID 124 (L): CB 39.328 39.328 42.390 -3.062 RESID 124 (L): H 9.050 9.050 8.424 0.626 RESID 125 (L): N 126.099 126.099 120.324 5.775 RESID 125 (L): HA 4.317 4.317 4.674 -0.357 RESID 125 (L): C 173.981 173.981 175.438 -1.457 RESID 125 (L): CA 53.464 53.464 54.311 -0.847 RESID 125 (L): CB 39.649 39.649 42.372 -2.723 RESID 125 (L): H 8.681 8.681 8.222 0.459 RESID 126 (Q): N 113.030 113.030 119.061 -6.031 RESID 126 (Q): HA 4.371 4.371 4.577 -0.206 RESID 126 (Q): CA 52.134 52.134 55.715 -3.581 RESID 126 (Q): CB 31.027 31.027 30.141 0.886 RESID 126 (Q): H 7.044 7.044 7.896 -0.852 RESID 127 (L): N 126.206 126.206 126.845 -0.639 RESID 127 (L): HA 4.475 4.475 4.508 -0.033 RESID 127 (L): CA 52.003 52.003 55.260 -3.257 RESID 127 (L): CB 42.676 42.676 43.081 -0.405 RESID 127 (L): H 8.423 8.423 8.282 0.141 RESID 128 (Y): N 127.886 127.886 126.603 1.283 RESID 128 (Y): HA 4.921 4.921 4.719 0.202 RESID 128 (Y): CA 54.184 54.184 56.255 -2.071 RESID 128 (Y): CB 34.272 34.272 37.269 -2.997 RESID 128 (Y): H 9.060 9.060 8.566 0.494 RESID 129 (S): N 120.191 120.191 121.471 -1.280 RESID 129 (S): HA 4.039 4.039 4.196 -0.157 RESID 129 (S): CA 52.327 52.327 61.022 -8.695 RESID 129 (S): CB 60.236 60.236 63.044 -2.808 RESID 129 (S): H 8.673 8.673 8.821 -0.148 RESID 130 (E): N 121.619 121.619 120.361 1.258 RESID 130 (E): HA 4.197 4.197 4.390 -0.193 RESID 130 (E): C 174.506 174.506 176.101 -1.595 RESID 130 (E): CA 56.326 56.326 56.506 -0.180 RESID 130 (E): CB 26.352 26.352 29.848 -3.496 RESID 130 (E): H 9.215 9.215 8.399 0.816 RESID 131 (A): N 119.654 119.654 122.971 -3.317 RESID 131 (A): HA 4.445 4.445 4.641 -0.196 RESID 131 (A): C 173.627 173.627 175.673 -2.046 RESID 131 (A): CA 48.899 48.899 51.580 -2.681 RESID 131 (A): CB 17.914 17.914 20.968 -3.054 RESID 131 (A): H 7.482 7.482 7.947 -0.465 RESID 132 (S): N 112.146 112.146 116.203 -4.057 RESID 132 (S): HA 3.798 3.798 4.919 -1.121 RESID 132 (S): C 170.185 170.185 172.463 -2.278 RESID 132 (S): CA 56.274 56.274 58.138 -1.864 RESID 132 (S): CB 58.940 58.940 62.831 -3.891 RESID 132 (S): H 7.971 7.971 8.370 -0.399 RESID 133 (V): N 113.757 113.757 119.713 -5.956 RESID 133 (V): HA 5.276 5.276 4.851 0.425 RESID 133 (V): C 171.163 171.163 172.904 -1.741 RESID 133 (V): CA 56.800 56.800 60.538 -3.738 RESID 133 (V): CB 34.311 34.311 34.924 -0.613 RESID 133 (V): H 7.553 7.553 7.970 -0.417 RESID 134 (A): N 125.522 125.522 126.054 -0.532 RESID 134 (A): HA 5.484 5.484 5.376 0.108 RESID 134 (A): CA 47.415 47.415 50.639 -3.224 RESID 134 (A): CB 20.194 20.194 22.894 -2.700 RESID 134 (A): H 9.717 9.717 8.763 0.954 RESID 135 (L): N 124.257 124.257 121.677 2.580 RESID 135 (L): HA 4.671 4.671 4.596 0.075 RESID 135 (L): CA 63.200 63.200 54.901 8.299 RESID 135 (L): CB 42.726 42.726 44.111 -1.385 RESID 135 (L): H 8.939 8.939 8.466 0.473 RESID 136 (L): N 125.422 125.422 120.691 4.731 RESID 136 (L): HA 4.979 4.979 4.886 0.093 RESID 136 (L): C 171.568 171.568 174.687 -3.119 RESID 136 (L): CA 49.953 49.953 53.424 -3.471 RESID 136 (L): CB 42.798 42.798 46.532 -3.734 RESID 136 (L): H 9.236 9.236 8.338 0.898 RESID 137 (K): N 120.142 120.142 123.002 -2.860 RESID 137 (K): HA 5.012 5.012 4.418 0.594 RESID 137 (K): CA 51.398 51.398 54.037 -2.639 RESID 137 (K): CB 33.145 33.145 32.977 0.168 RESID 137 (K): H 8.807 8.807 8.462 0.345 RESID 138 (L): N 128.557 128.557 123.751 4.806 RESID 138 (L): HA 4.273 4.273 4.192 0.081 RESID 138 (L): C 173.512 173.512 176.277 -2.765 RESID 138 (L): CA 52.289 52.289 55.231 -2.942 RESID 138 (L): CB 39.208 39.208 42.393 -3.185 RESID 138 (L): H 8.717 8.717 7.804 0.913 RESID 139 (N): N 122.417 122.417 116.848 5.569 RESID 139 (N): HA 4.332 4.332 4.597 -0.265 RESID 139 (N): C 173.325 173.325 174.156 -0.831 RESID 139 (N): CA 52.778 52.778 53.332 -0.554 RESID 139 (N): CB 34.957 34.957 39.882 -4.925 RESID 139 (N): H 8.156 8.156 8.343 -0.187 RESID 140 (N): N 117.053 117.053 119.909 -2.856 RESID 140 (N): HA 5.035 5.035 5.076 -0.041 RESID 140 (N): CA 47.711 47.711 50.065 -2.354 RESID 140 (N): CB 37.855 37.855 39.256 -1.401 RESID 140 (N): H 9.065 9.065 7.991 1.074 RESID 141 (P): HA 4.204 4.204 4.499 -0.295 RESID 141 (P): CA 62.720 62.720 63.822 -1.102 RESID 141 (P): CB 28.283 28.283 31.837 -3.554 RESID 142 (K): N 116.432 116.432 120.626 -4.194 RESID 142 (K): HA 4.207 4.207 4.282 -0.075 RESID 142 (K): C 175.296 175.296 176.605 -1.309 RESID 142 (K): CA 55.710 55.710 56.859 -1.149 RESID 142 (K): CB 29.504 29.504 32.209 -2.705 RESID 142 (K): H 8.096 8.096 7.740 0.356 RESID 143 (D): N 118.624 118.624 120.634 -2.010 RESID 143 (D): HA 4.578 4.578 4.269 0.309 RESID 143 (D): CA 53.559 53.559 55.987 -2.428 RESID 143 (D): CB 38.271 38.271 39.916 -1.645 RESID 143 (D): H 8.263 8.263 8.866 -0.603 RESID 144 (F): N 120.181 120.181 118.374 1.807 RESID 144 (F): HA 3.794 3.794 4.009 -0.215 RESID 144 (F): CA 60.081 60.081 61.897 -1.816 RESID 144 (F): CB 36.538 36.538 39.361 -2.823 RESID 144 (F): H 7.802 7.802 8.161 -0.359 RESID 145 (Q): N 116.568 116.568 116.333 0.235 RESID 145 (Q): HA 3.996 3.996 4.127 -0.131 RESID 145 (Q): C 175.416 175.416 178.178 -2.762 RESID 145 (Q): CA 56.261 56.261 58.824 -2.563 RESID 145 (Q): CB 25.574 25.574 28.084 -2.510 RESID 145 (Q): H 8.160 8.160 8.680 -0.520 RESID 146 (E): N 118.425 118.425 120.868 -2.443 RESID 146 (E): HA 4.079 4.079 4.034 0.045 RESID 146 (E): C 176.044 176.044 178.899 -2.855 RESID 146 (E): CA 55.748 55.748 58.820 -3.072 RESID 146 (E): CB 27.020 27.020 29.351 -2.331 RESID 146 (E): H 7.687 7.687 7.647 0.040 RESID 147 (L): N 119.274 119.274 120.839 -1.565 RESID 147 (L): HA 3.974 3.974 3.934 0.040 RESID 147 (L): CA 54.492 54.492 58.294 -3.802 RESID 147 (L): CB 39.483 39.483 41.947 -2.464 RESID 147 (L): H 7.906 7.906 8.571 -0.665 RESID 148 (N): N 115.796 115.796 113.703 2.093 RESID 148 (N): HA 4.416 4.416 4.497 -0.081 RESID 148 (N): CA 51.937 51.937 54.917 -2.980 RESID 148 (N): CB 37.015 37.015 38.528 -1.513 RESID 148 (N): H 7.831 7.831 7.754 0.077 RESID 149 (K): N 118.676 118.676 116.817 1.859 RESID 149 (K): HA 4.213 4.213 4.422 -0.209 RESID 149 (K): CA 54.505 54.505 55.598 -1.093 RESID 149 (K): CB 30.369 30.369 33.372 -3.003 RESID 149 (K): H 7.563 7.563 7.399 0.164 RESID 150 (Q): N 119.042 119.042 119.450 -0.408 RESID 150 (Q): HA 4.244 4.244 4.269 -0.025 RESID 150 (Q): CA 53.800 53.800 55.740 -1.940 RESID 150 (Q): CB 26.378 26.378 29.244 -2.866 RESID 150 (Q): H 7.916 7.916 7.551 0.365 RESID 151 (T): N 113.584 113.584 117.587 -4.003 RESID 151 (T): HA 4.249 4.249 4.212 0.037 RESID 151 (T): CA 60.157 60.157 62.292 -2.135 RESID 151 (T): CB 66.718 66.718 67.750 -1.032 RESID 151 (T): H 8.035 8.035 8.318 -0.283 RESID 152 (K): N 121.773 121.773 124.889 -3.116 RESID 152 (K): HA 4.262 4.262 4.493 -0.231 RESID 152 (K): C 174.612 174.612 176.475 -1.863 RESID 152 (K): CA 54.295 54.295 54.971 -0.676 RESID 152 (K): CB 30.028 30.028 33.271 -3.243 RESID 152 (K): H 8.072 8.072 7.912 0.160 RESID 153 (K): N 119.573 119.573 121.475 -1.902 RESID 153 (K): HA 4.217 4.217 4.281 -0.064 RESID 153 (K): C 173.729 173.729 176.471 -2.742 RESID 153 (K): CA 54.498 54.498 55.761 -1.263 RESID 153 (K): CB 29.906 29.906 32.767 -2.861 RESID 153 (K): H 8.035 8.035 8.499 -0.464 RESID 154 (N): N 116.954 116.954 118.779 -1.825 RESID 154 (N): HA 4.769 4.769 4.617 0.152 RESID 154 (N): CA 51.500 51.500 53.557 -2.058 RESID 154 (N): CB 36.417 36.417 39.060 -2.643 RESID 154 (N): H 8.115 8.115 8.411 -0.296 RESID 155 (M): N 121.588 121.588 119.296 2.292 RESID 155 (M): HA 4.728 4.728 4.659 0.069 RESID 155 (M): C 171.622 171.622 175.900 -4.278 RESID 155 (M): CA 52.041 52.041 56.125 -4.084 RESID 155 (M): CB 31.515 31.515 34.257 -2.742 RESID 155 (M): H 8.247 8.247 8.579 -0.332 RESID 156 (T): N 112.525 112.525 112.163 0.362 RESID 156 (T): HA 5.246 5.246 4.848 0.398 RESID 156 (T): C 171.869 171.869 172.417 -0.548 RESID 156 (T): CA 57.090 57.090 61.987 -4.897 RESID 156 (T): CB 70.166 70.166 71.697 -1.531 RESID 156 (T): H 7.868 7.868 8.422 -0.554 RESID 157 (I): N 118.302 118.302 121.249 -2.947 RESID 157 (I): HA 4.239 4.239 4.394 -0.155 RESID 157 (I): C 172.628 172.628 175.036 -2.408 RESID 157 (I): CA 59.052 59.052 60.798 -1.746 RESID 157 (I): CB 39.243 39.243 41.747 -2.504 RESID 157 (I): H 8.386 8.386 8.827 -0.441 RESID 158 (D): N 128.218 128.218 128.967 -0.749 RESID 158 (D): HA 4.337 4.337 4.357 -0.020 RESID 158 (D): C 173.321 173.321 176.455 -3.134 RESID 158 (D): CA 52.762 52.762 55.564 -2.802 RESID 158 (D): CB 37.115 37.115 40.263 -3.148 RESID 158 (D): H 9.300 9.300 9.228 0.072 RESID 159 (G): N 102.560 102.560 103.779 -1.219 RESID 159 (G): CA 42.883 42.883 45.071 -2.188 RESID 159 (G): H 8.469 8.469 8.333 0.136 RESID 160 (K): N 121.770 121.770 121.361 0.409 RESID 160 (K): HA 4.566 4.566 4.675 -0.109 RESID 160 (K): C 172.868 172.868 175.385 -2.517 RESID 160 (K): CA 52.688 52.688 54.754 -2.066 RESID 160 (K): CB 30.130 30.130 34.791 -4.661 RESID 160 (K): H 8.034 8.034 7.905 0.129 RESID 161 (E): N 123.150 123.150 125.445 -2.295 RESID 161 (E): HA 4.266 4.266 4.556 -0.290 RESID 161 (E): C 173.610 173.610 176.137 -2.527 RESID 161 (E): CA 54.388 54.388 57.358 -2.970 RESID 161 (E): CB 28.018 28.018 30.790 -2.772 RESID 161 (E): H 8.551 8.551 8.697 -0.146 RESID 162 (L): N 123.255 123.255 120.815 2.440 RESID 162 (L): HA 4.939 4.939 4.861 0.078 RESID 162 (L): C 173.609 173.609 176.643 -3.034 RESID 162 (L): CA 50.918 50.918 53.621 -2.703 RESID 162 (L): CB 41.030 41.030 45.642 -4.612 RESID 162 (L): H 8.332 8.332 8.344 -0.012 RESID 163 (T): N 115.587 115.587 113.824 1.763 RESID 163 (T): HA 4.536 4.536 4.761 -0.225 RESID 163 (T): C 170.428 170.428 173.466 -3.038 RESID 163 (T): CA 59.334 59.334 61.148 -1.814 RESID 163 (T): CB 68.883 68.883 71.998 -3.115 RESID 163 (T): H 8.541 8.541 8.120 0.421 RESID 164 (I): N 127.058 127.058 123.346 3.712 RESID 164 (I): HA 5.164 5.164 4.018 1.146 RESID 164 (I): CA 56.814 56.814 62.078 -5.264 RESID 164 (I): CB 37.130 37.130 39.296 -2.166 RESID 164 (I): H 8.871 8.871 8.750 0.121 RESID 165 (S): N 122.727 122.727 119.120 3.607 RESID 165 (S): HA 5.305 5.305 4.979 0.326 RESID 165 (S): CA 53.505 53.505 54.786 -1.281 RESID 165 (S): CB 61.937 61.937 64.728 -2.791 RESID 165 (S): H 9.327 9.327 8.312 1.015 RESID 166 (P): HA 4.320 4.320 4.460 -0.140 RESID 166 (P): C 170.973 170.973 175.051 -4.078 RESID 166 (P): CA 60.363 60.363 62.441 -2.078 RESID 166 (P): CB 29.866 29.866 32.897 -3.031 RESID 167 (A): N 120.909 120.909 121.232 -0.323 RESID 167 (A): HA 4.809 4.809 4.671 0.138 RESID 167 (A): CA 47.629 47.629 51.518 -3.889 RESID 167 (A): CB 20.021 20.021 21.256 -1.235 RESID 167 (A): H 8.258 8.258 7.852 0.406 RESID 168 (Y): N 117.928 117.928 122.208 -4.280 RESID 168 (Y): HA 5.123 5.123 5.249 -0.126 RESID 168 (Y): C 171.450 171.450 174.351 -2.901 RESID 168 (Y): CA 53.412 53.412 55.401 -1.988 RESID 168 (Y): CB 40.023 40.023 41.401 -1.378 RESID 168 (Y): H 8.300 8.300 8.363 -0.063 RESID 169 (L): N 123.466 123.466 122.620 0.846 RESID 169 (L): HA 5.030 5.030 4.781 0.249 RESID 169 (L): C 172.024 172.024 174.761 -2.737 RESID 169 (L): CA 51.286 51.286 54.046 -2.760 RESID 169 (L): CB 42.944 42.944 43.834 -0.890 RESID 169 (L): H 9.295 9.295 8.779 0.516 RESID 170 (L): N 126.697 126.697 126.289 0.408 RESID 170 (L): HA 4.618 4.618 4.512 0.106 RESID 170 (L): CA 50.887 50.887 53.553 -2.666 RESID 170 (L): CB 42.678 42.678 44.732 -2.054 RESID 170 (L): H 8.660 8.660 8.815 -0.155 RESID 171 (W): N 124.921 124.921 120.321 4.600 RESID 171 (W): HA 5.088 5.088 5.376 -0.288 RESID 171 (W): C 172.381 172.381 174.547 -2.166 RESID 171 (W): CA 54.029 54.029 54.993 -0.964 RESID 171 (W): CB 28.203 28.203 31.028 -2.825 RESID 171 (W): H 8.373 8.373 8.156 0.217 N HA C CA CB H RESID 6 (L): -7.455 0.518 -3.413 -2.620 0.171 -0.225 RESID 7 (V): -2.846 0.705 -1.974 -2.503 1.344 0.804 RESID 8 (L): 0.153 0.911 -4.196 -2.520 -3.402 1.659 RESID 9 (D): 3.421 0.249 ----- -3.448 2.417 0.170 RESID 10 (P): ----- 0.715 -2.814 -2.012 -0.110 ----- RESID 11 (A): -3.384 -0.667 0.373 -2.084 -3.506 -0.745 RESID 12 (L): 0.013 -0.645 ----- -1.298 -5.862 0.478 RESID 13 (P): ----- -0.215 ----- -2.195 -3.016 ----- RESID 14 (A): 0.053 -0.093 -3.156 -2.246 -2.615 -0.071 RESID 15 (N): -6.451 -0.347 -1.298 -2.093 -3.212 -0.312 RESID 16 (I): -0.018 -0.138 ----- -1.224 -6.924 -0.217 RESID 17 (T): 3.563 0.087 -2.537 -2.980 -0.519 0.487 RESID 18 (L): 0.168 -0.146 -0.576 -1.399 -1.793 0.159 RESID 19 (K): -1.006 -0.183 ----- -1.599 -2.630 -0.047 RESID 20 (D): -2.994 -0.172 -2.238 -0.768 -1.382 -0.530 RESID 21 (L): -1.448 -0.259 ----- -2.377 -2.327 0.281 RESID 23 (S): -4.045 -0.034 ----- -2.976 -2.613 -0.921 RESID 24 (L): 5.699 -0.180 ----- -1.528 -1.921 -0.162 RESID 25 (Y): -1.343 -0.366 ----- -3.411 -0.955 0.412 RESID 26 (P): ----- 0.334 -1.415 -2.221 -2.265 ----- RESID 27 (S): -2.833 0.250 ----- -2.856 -2.404 0.150 RESID 28 (F): 4.330 -0.055 ----- -4.547 -8.257 0.719 RESID 29 (H): -3.770 -0.140 -3.566 -1.955 -2.384 -0.422 RESID 30 (S): -0.007 0.471 -2.207 -3.103 -2.750 0.304 RESID 31 (A): 2.953 -0.152 ----- -0.922 -3.121 0.562 RESID 32 (S): 0.499 -0.040 -1.944 -2.460 -1.960 0.691 RESID 33 (D): -2.754 -0.143 -2.419 -2.248 -1.725 0.027 RESID 34 (I): -1.644 0.719 -3.072 -3.382 -3.020 0.264 RESID 35 (F): 0.529 -0.061 ----- -3.040 -3.181 0.078 RESID 36 (N): -2.975 0.934 ----- -4.746 -2.565 -0.119 RESID 37 (V): -2.868 -0.044 -2.123 -2.913 -1.417 0.249 RESID 38 (A): 3.350 0.060 ----- -1.225 -3.932 0.711 RESID 39 (K): 2.699 -0.298 ----- -3.279 -2.106 0.082 RESID 40 (P): ----- -0.303 -2.300 -2.454 -2.735 ----- RESID 41 (K): -0.311 -0.497 ----- -1.121 -4.221 0.496 RESID 42 (N): -3.593 -0.120 ----- -1.776 -2.808 0.102 RESID 43 (P): ----- 0.084 -2.689 -1.333 -2.782 ----- RESID 44 (S): -0.056 -0.183 ----- -2.066 -2.494 -0.318 RESID 45 (T): 1.669 0.128 -3.100 -2.201 -2.573 0.926 RESID 46 (N): -0.508 0.576 -1.346 -3.134 -2.556 0.030 RESID 47 (V): -2.556 -0.380 -1.418 -1.324 -3.594 0.174 RESID 48 (S): 1.960 0.448 ----- -1.476 -2.361 0.393 RESID 49 (V): 6.810 0.150 -3.079 -1.810 -5.398 1.024 RESID 50 (V): 5.358 -0.065 -2.753 -1.139 -4.127 1.321 RESID 51 (V): 4.788 -0.056 ----- -3.279 -3.766 -0.043 RESID 52 (F): -1.668 -0.078 ----- 1.988 -0.363 -0.728 RESID 53 (D): -1.708 0.104 -1.811 -1.625 -2.310 0.865 RESID 54 (S): -2.769 0.178 ----- -3.503 -0.655 0.112 RESID 55 (T): 1.815 -0.128 -2.874 -1.894 -3.178 0.551 RESID 56 (K): 1.965 0.113 -3.723 -3.578 -2.122 -0.263 RESID 57 (D): -0.106 -0.122 ----- -2.125 -3.005 -0.203 RESID 58 (V): 0.097 -0.262 ----- -2.783 -2.287 0.106 RESID 59 (E): 1.603 -0.018 ----- -2.766 -2.706 -0.504 RESID 60 (D): 0.783 0.010 ----- -2.538 -2.986 0.565 RESID 61 (A): 1.519 0.115 -1.563 -1.888 0.020 0.234 RESID 62 (H): 1.231 -0.362 ----- -1.307 -0.073 0.226 RESID 63 (S): -0.267 -0.211 -3.063 -1.689 -2.475 0.574 RESID 64 (G): -2.119 ----- ----- -3.613 ----- -0.165 RESID 65 (L): 2.764 -0.450 ----- -0.131 -1.825 -0.132 RESID 66 (L): -0.347 -0.229 ----- -1.976 -0.839 -0.010 RESID 67 (K): 0.426 -0.243 ----- -1.308 -2.471 -0.092 RESID 68 (G): -2.855 ----- -3.121 -2.897 ----- -0.674 RESID 69 (N): -5.582 0.048 -1.309 -2.776 -2.121 0.014 RESID 70 (S): -1.950 -0.165 -2.568 -1.670 -4.176 -0.310 RESID 71 (R): -4.800 -0.006 ----- -2.469 -0.772 -0.397 RESID 72 (Q): 2.272 -0.061 -1.916 -1.840 -4.776 -0.178 RESID 73 (T): 4.355 -0.175 -2.006 -0.930 -3.517 0.014 RESID 74 (V): 2.592 1.090 -2.794 -3.648 -1.840 -0.394 RESID 75 (W): -0.678 -0.032 -3.721 -1.911 -0.385 0.355 RESID 76 (R): 2.626 0.345 ----- -3.460 -1.533 0.089 RESID 77 (G): 0.269 ----- -3.013 -1.717 ----- 0.178 RESID 78 (Y): -2.735 0.054 ----- -2.811 -3.624 -0.212 RESID 79 (L): 0.191 -0.113 -1.837 -2.919 -3.475 0.170 RESID 80 (T): 2.669 0.949 -3.967 -5.093 -2.568 1.277 RESID 81 (T): 0.637 0.218 -0.714 -3.737 -1.558 -0.950 RESID 82 (D): 0.576 -0.348 ----- -2.601 -2.117 0.469 RESID 83 (K): -6.402 -0.302 -2.399 -3.589 -1.393 -0.978 RESID 84 (E): 2.236 -0.237 -3.154 -1.695 -3.104 0.417 RESID 85 (V): -4.908 0.149 ----- -3.127 -0.460 -0.523 RESID 87 (G): -6.474 ----- -2.262 -1.490 ----- -0.022 RESID 88 (L): 1.050 0.313 ----- -3.100 -0.821 -0.297 RESID 89 (V): -2.150 0.092 ----- -2.718 -2.115 0.492 RESID 90 (L): 4.095 -0.605 -5.040 -0.515 -4.108 0.261 RESID 91 (M): 3.462 0.326 ----- -5.281 -4.127 -0.046 RESID 92 (Q): 6.090 -0.480 -3.368 -2.097 -3.676 0.378 RESID 93 (D): -5.860 -0.173 ----- -2.970 -2.662 0.132 RESID 94 (L): -2.270 0.885 ----- -4.136 -0.920 -0.283 RESID 95 (A): -7.384 -0.097 -2.422 -2.393 -1.360 0.846 RESID 96 (F): 1.551 0.060 -2.579 -2.006 -4.477 1.078 RESID 97 (L): 4.386 0.668 -2.219 -4.691 -1.756 1.316 RESID 98 (S): 0.076 0.088 ----- -1.529 -2.214 1.022 RESID 99 (G): -1.948 ----- ----- -3.024 ----- 0.260 RESID 100 (F): -5.311 -0.149 ----- -4.381 -2.919 -0.912 RESID 101 (P): ----- 0.046 ----- -1.191 -1.639 ----- RESID 102 (P): ----- 0.316 -3.695 -3.358 -3.483 ----- RESID 103 (T): -4.260 -0.166 ----- -3.210 -1.310 -1.089 RESID 104 (F): 1.317 -0.538 ----- -1.327 -4.346 -0.061 RESID 105 (K): 1.407 0.025 -2.885 -3.874 0.307 -0.014 RESID 106 (E): -2.243 0.287 ----- -3.417 -2.764 -0.218 RESID 107 (T): 2.527 0.053 ----- -0.602 -4.750 0.422 RESID 108 (N): -0.234 -0.182 -1.591 -1.248 -2.714 0.287 RESID 109 (Q): -1.364 -0.096 -2.612 -3.481 -2.633 0.082 RESID 110 (L): -0.323 -0.198 -4.053 -2.898 -1.663 -0.696 RESID 111 (K): -3.135 -0.354 ----- -1.608 -1.581 0.112 RESID 112 (T): -0.952 -0.342 -2.310 0.722 -2.287 -0.185 RESID 113 (K): -2.477 0.059 -2.984 -2.788 -1.183 -0.505 RESID 114 (L): -1.968 -0.266 ----- -2.674 -2.236 -0.595 RESID 115 (P): ----- 0.185 -1.559 -4.742 -2.995 ----- RESID 116 (E): 9.744 -0.113 ----- -0.620 -2.190 1.069 RESID 117 (N): -5.642 -0.092 -3.357 -2.567 -3.659 0.053 RESID 118 (L): -1.132 -0.365 ----- -1.105 -1.433 -0.104 RESID 119 (S): 0.824 -0.723 -2.198 1.111 -3.271 0.378 RESID 120 (S): -6.450 -0.026 ----- -3.469 -2.981 -0.536 RESID 121 (K): -0.467 0.156 -1.502 -1.269 1.028 -0.607 RESID 122 (V): -5.214 0.608 ----- -4.444 0.018 -0.314 RESID 123 (K): 0.996 0.098 -0.883 -3.239 -4.367 0.743 RESID 124 (L): 4.125 -0.385 -3.509 -1.623 -3.062 0.626 RESID 125 (L): 5.775 -0.357 -1.457 -0.847 -2.723 0.459 RESID 126 (Q): -6.031 -0.206 ----- -3.581 0.886 -0.852 RESID 127 (L): -0.639 -0.033 ----- -3.257 -0.405 0.141 RESID 128 (Y): 1.283 0.202 ----- -2.071 -2.997 0.494 RESID 129 (S): -1.280 -0.157 ----- -8.695 -2.808 -0.148 RESID 130 (E): 1.258 -0.193 -1.595 -0.180 -3.496 0.816 RESID 131 (A): -3.317 -0.196 -2.046 -2.681 -3.054 -0.465 RESID 132 (S): -4.057 -1.121 -2.278 -1.864 -3.891 -0.399 RESID 133 (V): -5.956 0.425 -1.741 -3.738 -0.613 -0.417 RESID 134 (A): -0.532 0.108 ----- -3.224 -2.700 0.954 RESID 135 (L): 2.580 0.075 ----- 8.299 -1.385 0.473 RESID 136 (L): 4.731 0.093 -3.119 -3.471 -3.734 0.898 RESID 137 (K): -2.860 0.594 ----- -2.639 0.168 0.345 RESID 138 (L): 4.806 0.081 -2.765 -2.942 -3.185 0.913 RESID 139 (N): 5.569 -0.265 -0.831 -0.554 -4.925 -0.187 RESID 140 (N): -2.856 -0.041 ----- -2.354 -1.401 1.074 RESID 141 (P): ----- -0.295 ----- -1.102 -3.554 ----- RESID 142 (K): -4.194 -0.075 -1.309 -1.149 -2.705 0.356 RESID 143 (D): -2.010 0.309 ----- -2.428 -1.645 -0.603 RESID 144 (F): 1.807 -0.215 ----- -1.816 -2.823 -0.359 RESID 145 (Q): 0.235 -0.131 -2.762 -2.563 -2.510 -0.520 RESID 146 (E): -2.443 0.045 -2.855 -3.072 -2.331 0.040 RESID 147 (L): -1.565 0.040 ----- -3.802 -2.464 -0.665 RESID 148 (N): 2.093 -0.081 ----- -2.980 -1.513 0.077 RESID 149 (K): 1.859 -0.209 ----- -1.093 -3.003 0.164 RESID 150 (Q): -0.408 -0.025 ----- -1.940 -2.866 0.365 RESID 151 (T): -4.003 0.037 ----- -2.135 -1.032 -0.283 RESID 152 (K): -3.116 -0.231 -1.863 -0.676 -3.243 0.160 RESID 153 (K): -1.902 -0.064 -2.742 -1.263 -2.861 -0.464 RESID 154 (N): -1.825 0.152 ----- -2.058 -2.643 -0.296 RESID 155 (M): 2.292 0.069 -4.278 -4.084 -2.742 -0.332 RESID 156 (T): 0.362 0.398 -0.548 -4.897 -1.531 -0.554 RESID 157 (I): -2.947 -0.155 -2.408 -1.746 -2.504 -0.441 RESID 158 (D): -0.749 -0.020 -3.134 -2.802 -3.148 0.072 RESID 159 (G): -1.219 ----- ----- -2.188 ----- 0.136 RESID 160 (K): 0.409 -0.109 -2.517 -2.066 -4.661 0.129 RESID 161 (E): -2.295 -0.290 -2.527 -2.970 -2.772 -0.146 RESID 162 (L): 2.440 0.078 -3.034 -2.703 -4.612 -0.012 RESID 163 (T): 1.763 -0.225 -3.038 -1.814 -3.115 0.421 RESID 164 (I): 3.712 1.146 ----- -5.264 -2.166 0.121 RESID 165 (S): 3.607 0.326 ----- -1.281 -2.791 1.015 RESID 166 (P): ----- -0.140 -4.078 -2.078 -3.031 ----- RESID 167 (A): -0.323 0.138 ----- -3.889 -1.235 0.406 RESID 168 (Y): -4.280 -0.126 -2.901 -1.988 -1.378 -0.063 RESID 169 (L): 0.846 0.249 -2.737 -2.760 -0.890 0.516 RESID 170 (L): 0.408 0.106 ----- -2.666 -2.054 -0.155 RESID 171 (W): 4.600 -0.288 -2.166 -0.964 -2.825 0.217 DATA CS_STAT_INFO N RMS: 3.217 ppm Count: 155 Average Difference: 0.334 +/- 3.210 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 159 Average Difference: -0.001 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 2.640 ppm Count: 87 Average Difference: 2.470 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 2.802 ppm Count: 165 Average Difference: 2.354 +/- 1.526 ppm DATA CS_STAT_INFO CB RMS: 2.831 ppm Count: 159 Average Difference: 2.433 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 155 Average Difference: -0.097 +/- 0.522 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 121.421 -5.750 RESID 5 (M): HA 5.358 5.358 4.715 0.643 RESID 5 (M): C 171.746 171.746 173.744 -1.998 RESID 5 (M): CA 51.440 51.440 55.407 -3.967 RESID 5 (M): CB 33.375 33.375 37.161 -3.787 RESID 5 (M): H 8.283 8.283 7.961 0.322 RESID 6 (L): N 117.137 117.137 121.081 -3.944 RESID 6 (L): HA 5.142 5.142 4.725 0.417 RESID 6 (L): C 172.261 172.261 175.868 -3.607 RESID 6 (L): CA 50.824 50.824 52.809 -1.985 RESID 6 (L): CB 43.167 43.167 44.708 -1.541 RESID 6 (L): H 8.686 8.686 8.645 0.041 RESID 7 (V): N 120.735 120.735 117.260 3.475 RESID 7 (V): HA 4.865 4.865 4.451 0.414 RESID 7 (V): C 172.221 172.221 174.385 -2.164 RESID 7 (V): CA 58.057 58.057 61.762 -3.705 RESID 7 (V): CB 31.724 31.724 32.160 -0.436 RESID 7 (V): H 9.037 9.037 8.653 0.384 RESID 8 (L): N 127.265 127.265 125.032 2.233 RESID 8 (L): HA 5.023 5.023 4.226 0.797 RESID 8 (L): C 171.788 171.788 176.044 -4.256 RESID 8 (L): CA 51.347 51.347 54.170 -2.823 RESID 8 (L): CB 41.164 41.164 43.506 -2.342 RESID 8 (L): H 9.268 9.268 8.408 0.860 RESID 9 (D): N 121.012 121.012 119.161 1.851 RESID 9 (D): HA 4.909 4.909 4.766 0.143 RESID 9 (D): CA 47.124 47.124 50.920 -3.796 RESID 9 (D): CB 42.409 42.409 41.728 0.681 RESID 9 (D): H 7.994 7.994 7.893 0.101 RESID 10 (P): HA 5.291 5.291 4.543 0.748 RESID 10 (P): C 172.808 172.808 175.408 -2.600 RESID 10 (P): CA 60.590 60.590 62.571 -1.981 RESID 10 (P): CB 32.641 32.641 32.845 -0.204 RESID 11 (A): N 117.635 117.635 121.663 -4.028 RESID 11 (A): HA 4.142 4.142 4.527 -0.385 RESID 11 (A): C 176.261 176.261 176.347 -0.086 RESID 11 (A): CA 49.568 49.568 51.854 -2.286 RESID 11 (A): CB 17.008 17.008 19.429 -2.421 RESID 11 (A): H 7.596 7.596 8.214 -0.618 RESID 12 (L): N 120.438 120.438 123.505 -3.067 RESID 12 (L): HA 4.373 4.373 4.556 -0.183 RESID 12 (L): CA 50.650 50.650 53.137 -2.487 RESID 12 (L): CB 38.144 38.144 41.419 -3.275 RESID 12 (L): H 8.534 8.534 8.304 0.230 RESID 13 (P): HA 4.324 4.324 4.516 -0.192 RESID 13 (P): CA 60.434 60.434 62.117 -1.683 RESID 13 (P): CB 29.851 29.851 32.697 -2.846 RESID 14 (A): N 123.184 123.184 121.827 1.357 RESID 14 (A): HA 4.020 4.020 4.250 -0.230 RESID 14 (A): C 174.793 174.793 177.214 -2.421 RESID 14 (A): CA 51.423 51.423 52.854 -1.431 RESID 14 (A): CB 16.195 16.195 17.670 -1.475 RESID 14 (A): H 8.455 8.455 8.432 0.023 RESID 15 (N): N 111.259 111.259 116.648 -5.389 RESID 15 (N): HA 4.521 4.521 4.818 -0.297 RESID 15 (N): C 172.375 172.375 174.950 -2.575 RESID 15 (N): CA 50.473 50.473 52.982 -2.509 RESID 15 (N): CB 34.851 34.851 39.636 -4.785 RESID 15 (N): H 8.012 8.012 7.932 0.080 RESID 16 (I): N 121.194 121.194 121.246 -0.052 RESID 16 (I): HA 4.212 4.212 4.496 -0.284 RESID 16 (I): CA 57.399 57.399 59.959 -2.560 RESID 16 (I): CB 34.110 34.110 39.466 -5.356 RESID 16 (I): H 7.367 7.367 7.533 -0.166 RESID 17 (T): N 117.674 117.674 114.734 2.940 RESID 17 (T): HA 4.710 4.710 4.558 0.152 RESID 17 (T): C 173.078 173.078 174.823 -1.745 RESID 17 (T): CA 57.222 57.222 60.018 -2.796 RESID 17 (T): CB 69.717 69.717 71.112 -1.395 RESID 17 (T): H 8.577 8.577 7.971 0.606 RESID 18 (L): N 121.057 121.057 120.751 0.306 RESID 18 (L): HA 3.908 3.908 4.231 -0.323 RESID 18 (L): C 176.674 176.674 178.631 -1.957 RESID 18 (L): CA 55.664 55.664 57.003 -1.339 RESID 18 (L): CB 39.586 39.586 42.229 -2.643 RESID 18 (L): H 8.778 8.778 8.532 0.246 RESID 19 (K): N 115.813 115.813 118.188 -2.375 RESID 19 (K): HA 4.024 4.024 4.165 -0.141 RESID 19 (K): CA 55.761 55.761 57.861 -2.099 RESID 19 (K): CB 29.572 29.572 32.254 -2.682 RESID 19 (K): H 7.850 7.850 7.585 0.265 RESID 20 (D): N 116.001 116.001 117.740 -1.739 RESID 20 (D): HA 4.666 4.666 4.788 -0.122 RESID 20 (D): C 174.838 174.838 176.669 -1.831 RESID 20 (D): CA 52.567 52.567 53.096 -0.529 RESID 20 (D): CB 40.229 40.229 41.100 -0.871 RESID 20 (D): H 7.498 7.498 7.703 -0.205 RESID 21 (L): N 121.133 121.133 122.048 -0.915 RESID 21 (L): HA 4.147 4.147 4.303 -0.156 RESID 21 (L): CA 57.000 57.000 58.911 -1.911 RESID 21 (L): CB 38.071 38.071 40.265 -2.194 RESID 21 (L): H 7.695 7.695 7.236 0.459 RESID 23 (S): N 110.815 110.815 114.276 -3.461 RESID 23 (S): HA 4.214 4.214 4.323 -0.109 RESID 23 (S): CA 57.932 57.932 60.940 -3.008 RESID 23 (S): CB 60.396 60.396 62.908 -2.512 RESID 23 (S): H 7.532 7.532 8.436 -0.904 RESID 24 (L): N 121.943 121.943 117.669 4.274 RESID 24 (L): HA 4.126 4.126 4.441 -0.315 RESID 24 (L): CA 53.663 53.663 55.196 -1.533 RESID 24 (L): CB 41.869 41.869 44.156 -2.287 RESID 24 (L): H 7.348 7.348 7.626 -0.278 RESID 25 (Y): N 116.328 116.328 119.040 -2.712 RESID 25 (Y): HA 4.591 4.591 5.002 -0.411 RESID 25 (Y): CA 52.362 52.362 55.600 -3.238 RESID 25 (Y): CB 37.213 37.213 38.660 -1.447 RESID 25 (Y): H 7.966 7.966 7.582 0.384 RESID 26 (P): HA 4.590 4.590 4.446 0.144 RESID 26 (P): C 176.422 176.422 178.487 -2.065 RESID 26 (P): CA 62.659 62.659 65.163 -2.504 RESID 26 (P): CB 29.398 29.398 32.075 -2.677 RESID 27 (S): N 111.342 111.342 113.871 -2.529 RESID 27 (S): HA 4.613 4.613 4.482 0.131 RESID 27 (S): CA 57.586 57.586 59.941 -2.355 RESID 27 (S): CB 60.346 60.346 62.928 -2.582 RESID 27 (S): H 8.830 8.830 8.709 0.121 RESID 28 (F): N 122.984 122.984 118.134 4.850 RESID 28 (F): HA 4.992 4.992 4.931 0.062 RESID 28 (F): CA 52.579 52.579 56.416 -3.837 RESID 28 (F): CB 32.661 32.661 39.507 -6.846 RESID 28 (F): H 8.753 8.753 8.160 0.593 RESID 29 (H): N 116.556 116.556 119.316 -2.760 RESID 29 (H): HA 4.298 4.298 4.410 -0.112 RESID 29 (H): C 172.282 172.282 175.313 -3.031 RESID 29 (H): CA 55.941 55.941 58.753 -2.812 RESID 29 (H): CB 26.656 26.656 29.509 -2.853 RESID 29 (H): H 7.451 7.451 7.559 -0.108 RESID 30 (S): N 115.482 115.482 113.761 1.721 RESID 30 (S): HA 4.611 4.611 4.450 0.161 RESID 30 (S): C 171.589 171.589 174.397 -2.808 RESID 30 (S): CA 55.239 55.239 58.436 -3.197 RESID 30 (S): CB 60.267 60.267 63.225 -2.958 RESID 30 (S): H 8.696 8.696 7.711 0.985 RESID 31 (A): N 125.327 125.327 125.160 0.167 RESID 31 (A): HA 3.312 3.312 3.776 -0.464 RESID 31 (A): CA 50.502 50.502 52.177 -1.675 RESID 31 (A): CB 16.312 16.312 19.073 -2.761 RESID 31 (A): H 7.605 7.605 7.190 0.415 RESID 32 (S): N 115.142 115.142 115.630 -0.488 RESID 32 (S): HA 4.487 4.487 4.587 -0.100 RESID 32 (S): C 171.869 171.869 173.259 -1.390 RESID 32 (S): CA 55.612 55.612 58.194 -2.582 RESID 32 (S): CB 62.147 62.147 63.895 -1.748 RESID 32 (S): H 8.949 8.949 8.152 0.797 RESID 33 (D): N 116.955 116.955 120.666 -3.711 RESID 33 (D): HA 4.680 4.680 4.816 -0.136 RESID 33 (D): C 170.979 170.979 173.820 -2.841 RESID 33 (D): CA 51.502 51.502 54.047 -2.545 RESID 33 (D): CB 41.889 41.889 45.169 -3.280 RESID 33 (D): H 7.385 7.385 7.442 -0.057 RESID 34 (I): N 116.837 116.837 120.082 -3.245 RESID 34 (I): HA 5.268 5.268 4.614 0.654 RESID 34 (I): C 170.527 170.527 173.374 -2.847 RESID 34 (I): CA 56.469 56.469 59.699 -3.230 RESID 34 (I): CB 38.344 38.344 41.403 -3.059 RESID 34 (I): H 8.690 8.690 8.210 0.480 RESID 35 (F): N 121.424 121.424 123.500 -2.076 RESID 35 (F): HA 4.841 4.841 4.941 -0.100 RESID 35 (F): CA 52.947 52.947 55.767 -2.820 RESID 35 (F): CB 37.924 37.924 41.112 -3.188 RESID 35 (F): H 8.404 8.404 7.956 0.448 RESID 36 (N): N 119.667 119.667 120.114 -0.447 RESID 36 (N): HA 5.837 5.837 5.221 0.616 RESID 36 (N): CA 49.167 49.167 52.357 -3.190 RESID 36 (N): CB 37.068 37.068 40.088 -3.020 RESID 36 (N): H 8.672 8.672 8.569 0.103 RESID 37 (V): N 115.079 115.079 119.422 -4.343 RESID 37 (V): HA 4.596 4.596 4.570 0.026 RESID 37 (V): C 171.184 171.184 174.065 -2.881 RESID 37 (V): CA 56.363 56.363 59.048 -2.685 RESID 37 (V): CB 33.592 33.592 35.073 -1.481 RESID 37 (V): H 8.621 8.621 8.456 0.165 RESID 38 (A): N 125.075 125.075 121.864 3.211 RESID 38 (A): HA 4.633 4.633 4.517 0.116 RESID 38 (A): CA 49.472 49.472 50.864 -1.392 RESID 38 (A): CB 16.330 16.330 19.872 -3.542 RESID 38 (A): H 9.006 9.006 8.340 0.666 RESID 39 (K): N 123.664 123.664 120.221 3.443 RESID 39 (K): HA 4.102 4.102 4.596 -0.494 RESID 39 (K): CA 52.225 52.225 54.458 -2.233 RESID 39 (K): CB 30.399 30.399 32.587 -2.188 RESID 39 (K): H 8.643 8.643 7.958 0.685 RESID 40 (P): HA 4.177 4.177 4.483 -0.306 RESID 40 (P): C 175.007 175.007 177.189 -2.182 RESID 40 (P): CA 62.383 62.383 64.762 -2.379 RESID 40 (P): CB 29.300 29.300 32.134 -2.834 RESID 41 (K): N 114.666 114.666 115.527 -0.861 RESID 41 (K): HA 4.057 4.057 4.496 -0.439 RESID 41 (K): CA 55.027 55.027 55.878 -0.851 RESID 41 (K): CB 28.854 28.854 32.915 -4.061 RESID 41 (K): H 8.419 8.419 8.032 0.387 RESID 42 (N): N 115.006 115.006 118.423 -3.417 RESID 42 (N): HA 4.989 4.989 5.050 -0.061 RESID 42 (N): CA 49.233 49.233 51.658 -2.425 RESID 42 (N): CB 36.682 36.682 39.796 -3.114 RESID 42 (N): H 7.729 7.729 7.540 0.189 RESID 43 (P): HA 4.666 4.666 4.603 0.063 RESID 43 (P): C 174.156 174.156 177.002 -2.846 RESID 43 (P): CA 62.235 62.235 64.124 -1.889 RESID 43 (P): CB 29.268 29.268 31.737 -2.469 RESID 44 (S): N 114.353 114.353 114.358 -0.005 RESID 44 (S): HA 4.394 4.394 4.521 -0.127 RESID 44 (S): CA 57.157 57.157 59.247 -2.090 RESID 44 (S): CB 60.850 60.850 63.595 -2.745 RESID 44 (S): H 7.792 7.792 8.260 -0.468 RESID 45 (T): N 115.368 115.368 114.770 0.598 RESID 45 (T): HA 4.670 4.670 4.626 0.044 RESID 45 (T): C 169.565 169.565 172.575 -3.010 RESID 45 (T): CA 57.454 57.454 59.872 -2.418 RESID 45 (T): CB 68.685 68.685 72.126 -3.441 RESID 45 (T): H 8.221 8.221 7.815 0.406 RESID 46 (N): N 117.971 117.971 119.630 -1.659 RESID 46 (N): HA 5.710 5.710 5.453 0.257 RESID 46 (N): C 172.576 172.576 174.051 -1.475 RESID 46 (N): CA 49.495 49.495 52.486 -2.991 RESID 46 (N): CB 39.429 39.429 42.115 -2.686 RESID 46 (N): H 8.367 8.367 8.559 -0.192 RESID 47 (V): N 112.298 112.298 117.026 -4.728 RESID 47 (V): HA 4.795 4.795 4.900 -0.105 RESID 47 (V): C 172.889 172.889 173.712 -0.823 RESID 47 (V): CA 57.475 57.475 58.771 -1.296 RESID 47 (V): CB 31.807 31.807 34.977 -3.170 RESID 47 (V): H 9.272 9.272 9.077 0.195 RESID 48 (S): N 115.257 115.257 113.206 2.051 RESID 48 (S): HA 5.449 5.449 5.237 0.212 RESID 48 (S): CA 55.515 55.515 56.923 -1.408 RESID 48 (S): CB 62.916 62.916 66.502 -3.586 RESID 48 (S): H 8.654 8.654 8.178 0.476 RESID 49 (V): N 125.395 125.395 119.728 5.667 RESID 49 (V): HA 4.428 4.428 4.250 0.178 RESID 49 (V): C 170.803 170.803 173.956 -3.153 RESID 49 (V): CA 58.323 58.323 60.189 -1.866 RESID 49 (V): CB 29.861 29.861 35.366 -5.505 RESID 49 (V): H 9.252 9.252 8.265 0.987 RESID 50 (V): N 126.413 126.413 124.909 1.504 RESID 50 (V): HA 4.361 4.361 4.480 -0.119 RESID 50 (V): C 172.270 172.270 174.938 -2.668 RESID 50 (V): CA 58.197 58.197 59.935 -1.738 RESID 50 (V): CB 30.261 30.261 34.347 -4.086 RESID 50 (V): H 9.011 9.011 7.949 1.062 RESID 51 (V): N 123.363 123.363 121.847 1.516 RESID 51 (V): HA 4.357 4.357 4.428 -0.071 RESID 51 (V): CA 58.109 58.109 60.962 -2.853 RESID 51 (V): CB 31.150 31.150 34.612 -3.462 RESID 51 (V): H 7.801 7.801 8.098 -0.297 RESID 52 (F): N 121.151 121.151 123.643 -2.492 RESID 52 (F): HA 4.704 4.704 4.776 -0.072 RESID 52 (F): CA 58.898 58.898 56.797 2.101 RESID 52 (F): CB 41.250 41.250 42.143 -0.893 RESID 52 (F): H 8.161 8.161 8.405 -0.244 RESID 53 (D): N 118.329 118.329 120.548 -2.219 RESID 53 (D): HA 4.746 4.746 4.831 -0.085 RESID 53 (D): C 173.974 173.974 175.734 -1.760 RESID 53 (D): CA 53.111 53.111 55.548 -2.437 RESID 53 (D): CB 39.429 39.429 42.010 -2.581 RESID 53 (D): H 9.893 9.893 8.860 1.033 RESID 54 (S): N 109.050 109.050 110.413 -1.363 RESID 54 (S): HA 4.955 4.955 4.873 0.082 RESID 54 (S): CA 54.130 54.130 57.048 -2.918 RESID 54 (S): CB 64.123 64.123 64.022 0.102 RESID 54 (S): H 7.555 7.555 7.691 -0.136 RESID 55 (T): N 118.117 118.117 116.423 1.694 RESID 55 (T): HA 3.915 3.915 3.879 0.036 RESID 55 (T): C 173.501 173.501 176.410 -2.909 RESID 55 (T): CA 63.359 63.359 65.699 -2.340 RESID 55 (T): CB 65.638 65.638 68.650 -3.012 RESID 55 (T): H 8.995 8.995 8.449 0.546 RESID 56 (K): N 123.226 123.226 120.305 2.921 RESID 56 (K): HA 4.043 4.043 3.954 0.089 RESID 56 (K): C 175.347 175.347 178.742 -3.395 RESID 56 (K): CA 56.367 56.367 59.452 -3.085 RESID 56 (K): CB 29.485 29.485 31.898 -2.413 RESID 56 (K): H 8.161 8.161 8.365 -0.204 RESID 57 (D): N 117.820 117.820 119.535 -1.715 RESID 57 (D): HA 4.365 4.365 4.415 -0.050 RESID 57 (D): CA 54.503 54.503 56.725 -2.222 RESID 57 (D): CB 38.058 38.058 41.160 -3.102 RESID 57 (D): H 7.593 7.593 7.564 0.029 RESID 58 (V): N 120.383 120.383 120.440 -0.057 RESID 58 (V): HA 2.424 2.424 2.747 -0.323 RESID 58 (V): CA 62.988 62.988 66.724 -3.736 RESID 58 (V): CB 28.487 28.487 31.619 -3.132 RESID 58 (V): H 7.281 7.281 7.894 -0.613 RESID 59 (E): N 121.261 121.261 118.935 2.326 RESID 59 (E): HA 3.914 3.914 3.815 0.099 RESID 59 (E): CA 56.938 56.938 59.988 -3.050 RESID 59 (E): CB 26.582 26.582 29.359 -2.777 RESID 59 (E): H 7.922 7.922 8.329 -0.407 RESID 60 (D): N 120.765 120.765 119.732 1.033 RESID 60 (D): HA 4.369 4.369 4.392 -0.023 RESID 60 (D): CA 54.626 54.626 56.931 -2.305 RESID 60 (D): CB 37.835 37.835 40.945 -3.110 RESID 60 (D): H 8.255 8.255 7.833 0.422 RESID 61 (A): N 123.491 123.491 121.209 2.282 RESID 61 (A): HA 4.175 4.175 3.913 0.262 RESID 61 (A): C 177.885 177.885 179.768 -1.883 RESID 61 (A): CA 52.569 52.569 54.342 -1.773 RESID 61 (A): CB 17.796 17.796 17.895 -0.099 RESID 61 (A): H 7.935 7.935 8.034 -0.099 RESID 62 (H): N 118.694 118.694 119.032 -0.338 RESID 62 (H): HA 4.079 4.079 4.322 -0.243 RESID 62 (H): CA 56.731 56.731 58.948 -2.217 RESID 62 (H): CB 29.333 29.333 29.771 -0.438 RESID 62 (H): H 8.624 8.624 8.265 0.359 RESID 63 (S): N 114.190 114.190 113.662 0.528 RESID 63 (S): HA 4.126 4.126 4.213 -0.087 RESID 63 (S): C 173.876 173.876 177.209 -3.333 RESID 63 (S): CA 58.749 58.749 59.813 -1.065 RESID 63 (S): CB 60.292 60.292 62.747 -2.455 RESID 63 (S): H 8.560 8.560 8.373 0.187 RESID 64 (G): N 106.617 106.617 108.855 -2.238 RESID 64 (G): CA 43.351 43.351 46.580 -3.229 RESID 64 (G): H 7.738 7.738 7.622 0.116 RESID 65 (L): N 122.000 122.000 118.207 3.793 RESID 65 (L): HA 4.186 4.186 4.673 -0.487 RESID 65 (L): CA 53.439 53.439 53.029 0.410 RESID 65 (L): CB 39.948 39.948 42.564 -2.616 RESID 65 (L): H 7.369 7.369 7.308 0.061 RESID 66 (L): N 122.177 122.177 122.643 -0.466 RESID 66 (L): HA 4.247 4.247 4.211 0.036 RESID 66 (L): CA 53.191 53.191 55.617 -2.426 RESID 66 (L): CB 39.403 39.403 39.657 -0.254 RESID 66 (L): H 8.018 8.018 7.943 0.075 RESID 67 (K): N 120.859 120.859 122.018 -1.159 RESID 67 (K): HA 4.260 4.260 4.547 -0.287 RESID 67 (K): CA 54.161 54.161 55.181 -1.020 RESID 67 (K): CB 30.273 30.273 33.314 -3.041 RESID 67 (K): H 8.029 8.029 8.258 -0.229 RESID 68 (G): N 108.599 108.599 108.294 0.305 RESID 68 (G): C 171.281 171.281 173.676 -2.395 RESID 68 (G): CA 43.012 43.012 45.153 -2.141 RESID 68 (G): H 8.079 8.079 8.387 -0.308 RESID 69 (N): N 118.693 118.693 119.132 -0.439 RESID 69 (N): HA 4.769 4.769 4.732 0.037 RESID 69 (N): C 172.672 172.672 173.248 -0.576 RESID 69 (N): CA 50.211 50.211 53.154 -2.943 RESID 69 (N): CB 36.333 36.333 39.325 -2.992 RESID 69 (N): H 8.276 8.276 8.075 0.201 RESID 70 (S): N 116.155 116.155 115.853 0.302 RESID 70 (S): HA 4.431 4.431 4.554 -0.123 RESID 70 (S): C 172.217 172.217 174.130 -1.913 RESID 70 (S): CA 56.233 56.233 57.995 -1.762 RESID 70 (S): CB 61.116 61.116 65.389 -4.273 RESID 70 (S): H 8.280 8.280 7.880 0.400 RESID 71 (R): N 121.725 121.725 123.960 -2.235 RESID 71 (R): HA 4.314 4.314 4.235 0.079 RESID 71 (R): CA 53.637 53.637 56.367 -2.730 RESID 71 (R): CB 27.639 27.639 29.152 -1.513 RESID 71 (R): H 8.374 8.374 8.584 -0.210 RESID 72 (Q): N 120.077 120.077 116.819 3.258 RESID 72 (Q): HA 4.484 4.484 4.519 -0.035 RESID 72 (Q): C 172.511 172.511 174.052 -1.541 RESID 72 (Q): CA 52.943 52.943 54.802 -1.859 RESID 72 (Q): CB 28.004 28.004 33.431 -5.427 RESID 72 (Q): H 7.830 7.830 7.763 0.067 RESID 73 (T): N 120.260 120.260 114.113 6.147 RESID 73 (T): HA 4.397 4.397 4.495 -0.098 RESID 73 (T): C 170.462 170.462 172.786 -2.324 RESID 73 (T): CA 59.792 59.792 60.484 -0.692 RESID 73 (T): CB 67.064 67.064 70.639 -3.575 RESID 73 (T): H 8.737 8.737 8.376 0.361 RESID 74 (V): N 123.902 123.902 119.783 4.119 RESID 74 (V): HA 5.110 5.110 4.080 1.030 RESID 74 (V): C 171.930 171.930 174.481 -2.551 RESID 74 (V): CA 57.518 57.518 60.714 -3.196 RESID 74 (V): CB 31.688 31.688 34.440 -2.752 RESID 74 (V): H 7.921 7.921 8.258 -0.337 RESID 75 (W): N 127.148 127.148 125.231 1.917 RESID 75 (W): HA 4.999 4.999 5.052 -0.053 RESID 75 (W): C 172.241 172.241 175.049 -2.808 RESID 75 (W): CA 52.870 52.870 54.903 -2.033 RESID 75 (W): CB 30.682 30.682 31.291 -0.609 RESID 75 (W): H 9.143 9.143 9.014 0.129 RESID 76 (R): N 121.619 121.619 118.404 3.215 RESID 76 (R): HA 4.750 4.750 4.573 0.177 RESID 76 (R): CA 53.132 53.132 55.630 -2.498 RESID 76 (R): CB 29.524 29.524 33.391 -3.867 RESID 76 (R): H 8.860 8.860 8.841 0.019 RESID 77 (G): N 110.567 110.567 108.135 2.432 RESID 77 (G): C 168.772 168.772 171.726 -2.954 RESID 77 (G): CA 43.608 43.608 45.447 -1.839 RESID 77 (G): H 8.122 8.122 8.271 -0.149 RESID 78 (Y): N 116.722 116.722 121.985 -5.263 RESID 78 (Y): HA 5.562 5.562 5.406 0.156 RESID 78 (Y): CA 53.865 53.865 56.433 -2.568 RESID 78 (Y): CB 39.626 39.626 39.863 -0.237 RESID 78 (Y): H 8.867 8.867 8.478 0.389 RESID 79 (L): N 120.628 120.628 125.770 -5.142 RESID 79 (L): HA 5.577 5.577 4.583 0.994 RESID 79 (L): C 174.574 174.574 176.708 -2.134 RESID 79 (L): CA 50.530 50.530 55.442 -4.912 RESID 79 (L): CB 42.181 42.181 41.920 0.261 RESID 79 (L): H 8.853 8.853 8.372 0.481 RESID 80 (T): N 116.583 116.583 115.897 0.686 RESID 80 (T): HA 5.573 5.573 5.216 0.357 RESID 80 (T): C 169.369 169.369 174.887 -5.518 RESID 80 (T): CA 56.194 56.194 60.296 -4.102 RESID 80 (T): CB 68.561 68.561 71.739 -3.178 RESID 80 (T): H 9.725 9.725 8.032 1.693 RESID 81 (T): N 113.045 113.045 117.785 -4.740 RESID 81 (T): HA 4.479 4.479 4.545 -0.066 RESID 81 (T): C 173.143 173.143 174.507 -1.364 RESID 81 (T): CA 58.641 58.641 61.919 -3.278 RESID 81 (T): CB 67.617 67.617 69.070 -1.454 RESID 81 (T): H 7.320 7.320 8.504 -1.184 RESID 82 (D): N 125.143 125.143 123.194 1.949 RESID 82 (D): HA 4.443 4.443 4.880 -0.437 RESID 82 (D): CA 51.987 51.987 53.927 -1.940 RESID 82 (D): CB 39.157 39.157 42.360 -3.203 RESID 82 (D): H 8.314 8.314 7.677 0.637 RESID 83 (K): N 119.224 119.224 126.037 -6.813 RESID 83 (K): HA 3.693 3.693 3.998 -0.305 RESID 83 (K): C 174.124 174.124 176.157 -2.033 RESID 83 (K): CA 52.998 52.998 56.955 -3.957 RESID 83 (K): CB 30.318 30.318 31.108 -0.789 RESID 83 (K): H 7.810 7.810 8.952 -1.142 RESID 84 (E): N 119.676 119.676 118.927 0.749 RESID 84 (E): HA 4.130 4.130 4.408 -0.278 RESID 84 (E): C 173.418 173.418 175.828 -2.410 RESID 84 (E): CA 54.334 54.334 56.412 -2.078 RESID 84 (E): CB 27.270 27.270 30.928 -3.658 RESID 84 (E): H 8.167 8.167 8.413 -0.246 RESID 85 (V): N 118.088 118.088 122.020 -3.932 RESID 85 (V): HA 4.362 4.362 4.531 -0.169 RESID 85 (V): CA 56.822 56.822 58.686 -1.864 RESID 85 (V): CB 30.761 30.761 33.160 -2.399 RESID 85 (V): H 6.917 6.917 7.562 -0.645 RESID 87 (G): N 107.536 107.536 111.190 -3.654 RESID 87 (G): C 172.179 172.179 174.970 -2.791 RESID 87 (G): CA 43.267 43.267 45.499 -2.232 RESID 87 (G): H 8.391 8.391 8.388 0.003 RESID 88 (L): N 118.801 118.801 118.932 -0.131 RESID 88 (L): HA 4.438 4.438 4.248 0.190 RESID 88 (L): CA 52.462 52.462 55.660 -3.198 RESID 88 (L): CB 40.821 40.821 42.385 -1.564 RESID 88 (L): H 7.177 7.177 7.263 -0.086 RESID 89 (V): N 121.225 121.225 121.784 -0.559 RESID 89 (V): HA 4.329 4.329 4.305 0.024 RESID 89 (V): CA 58.514 58.514 60.627 -2.113 RESID 89 (V): CB 31.884 31.884 35.202 -3.318 RESID 89 (V): H 8.753 8.753 7.958 0.795 RESID 90 (L): N 129.266 129.266 125.789 3.477 RESID 90 (L): HA 4.055 4.055 4.443 -0.388 RESID 90 (L): C 171.746 171.746 177.103 -5.357 RESID 90 (L): CA 53.465 53.465 55.494 -2.029 RESID 90 (L): CB 40.119 40.119 42.704 -2.585 RESID 90 (L): H 8.620 8.620 8.486 0.134 RESID 91 (M): N 126.101 126.101 124.134 1.967 RESID 91 (M): HA 4.816 4.816 4.315 0.501 RESID 91 (M): CA 50.407 50.407 55.917 -5.510 RESID 91 (M): CB 28.765 28.765 32.687 -3.922 RESID 91 (M): H 8.290 8.290 8.308 -0.018 RESID 92 (Q): N 122.413 122.413 116.050 6.363 RESID 92 (Q): HA 3.929 3.929 4.303 -0.374 RESID 92 (Q): C 172.421 172.421 174.829 -2.408 RESID 92 (Q): CA 55.740 55.740 57.205 -1.465 RESID 92 (Q): CB 26.456 26.456 29.907 -3.451 RESID 92 (Q): H 8.730 8.730 8.280 0.450 RESID 93 (D): N 112.856 112.856 120.299 -7.443 RESID 93 (D): HA 4.479 4.479 4.697 -0.218 RESID 93 (D): CA 51.111 51.111 54.486 -3.374 RESID 93 (D): CB 38.499 38.499 41.523 -3.024 RESID 93 (D): H 8.557 8.557 8.351 0.206 RESID 94 (L): N 117.181 117.181 118.024 -0.843 RESID 94 (L): HA 5.355 5.355 4.779 0.576 RESID 94 (L): CA 49.765 49.765 53.476 -3.711 RESID 94 (L): CB 44.663 44.663 45.767 -1.104 RESID 94 (L): H 7.141 7.141 7.163 -0.022 RESID 95 (A): N 117.634 117.634 123.455 -5.821 RESID 95 (A): HA 4.536 4.536 4.661 -0.125 RESID 95 (A): C 171.930 171.930 174.556 -2.626 RESID 95 (A): CA 48.787 48.787 51.195 -2.408 RESID 95 (A): CB 20.585 20.585 21.588 -1.003 RESID 95 (A): H 8.338 8.338 7.430 0.908 RESID 96 (F): N 117.026 117.026 116.110 0.916 RESID 96 (F): HA 5.582 5.582 5.450 0.132 RESID 96 (F): C 172.303 172.303 175.593 -3.290 RESID 96 (F): CA 54.620 54.620 56.863 -2.243 RESID 96 (F): CB 39.480 39.480 43.623 -4.143 RESID 96 (F): H 9.148 9.148 8.060 1.088 RESID 97 (L): N 125.544 125.544 121.805 3.739 RESID 97 (L): HA 5.507 5.507 4.855 0.652 RESID 97 (L): C 172.103 172.103 174.410 -2.307 RESID 97 (L): CA 50.340 50.340 55.158 -4.818 RESID 97 (L): CB 44.055 44.055 46.412 -2.357 RESID 97 (L): H 9.727 9.727 8.617 1.110 RESID 98 (S): N 119.966 119.966 118.868 1.098 RESID 98 (S): HA 5.017 5.017 4.300 0.717 RESID 98 (S): CA 54.697 54.697 56.346 -1.649 RESID 98 (S): CB 63.504 63.504 65.729 -2.225 RESID 98 (S): H 9.377 9.377 8.959 0.418 RESID 99 (G): N 106.873 106.873 108.012 -1.139 RESID 99 (G): CA 42.725 42.725 45.406 -2.681 RESID 99 (G): H 8.611 8.611 8.508 0.103 RESID 100 (F): N 113.203 113.203 118.527 -5.324 RESID 100 (F): HA 4.573 4.573 4.763 -0.190 RESID 100 (F): CA 49.925 49.925 54.033 -4.108 RESID 100 (F): CB 34.871 34.871 37.733 -2.862 RESID 100 (F): H 6.247 6.247 6.975 -0.728 RESID 101 (P): HA 4.668 4.668 4.667 0.001 RESID 101 (P): CA 60.482 60.482 61.632 -1.149 RESID 101 (P): CB 29.545 29.545 31.408 -1.863 RESID 102 (P): HA 4.800 4.800 4.466 0.334 RESID 102 (P): C 173.889 173.889 176.993 -3.104 RESID 102 (P): CA 61.121 61.121 64.302 -3.181 RESID 102 (P): CB 28.396 28.396 32.143 -3.747 RESID 103 (T): N 107.723 107.723 112.351 -4.628 RESID 103 (T): HA 4.032 4.032 4.412 -0.380 RESID 103 (T): CA 59.347 59.347 60.845 -1.498 RESID 103 (T): CB 65.694 65.694 68.071 -2.377 RESID 103 (T): H 7.083 7.083 7.886 -0.803 RESID 104 (F): N 120.962 120.962 119.520 1.442 RESID 104 (F): HA 4.450 4.450 5.009 -0.559 RESID 104 (F): CA 55.302 55.302 56.304 -1.002 RESID 104 (F): CB 36.013 36.013 42.643 -6.630 RESID 104 (F): H 7.658 7.658 7.579 0.079 RESID 105 (K): N 121.498 121.498 119.840 1.658 RESID 105 (K): HA 4.469 4.469 4.684 -0.215 RESID 105 (K): C 172.995 172.995 176.427 -3.432 RESID 105 (K): CA 53.096 53.096 56.355 -3.259 RESID 105 (K): CB 32.327 32.327 34.754 -2.427 RESID 105 (K): H 8.578 8.578 9.330 -0.752 RESID 106 (E): N 116.935 116.935 118.632 -1.697 RESID 106 (E): HA 4.870 4.870 4.596 0.274 RESID 106 (E): CA 51.743 51.743 55.059 -3.316 RESID 106 (E): CB 30.364 30.364 31.376 -1.012 RESID 106 (E): H 7.630 7.630 8.168 -0.538 RESID 107 (T): N 119.621 119.621 113.981 5.640 RESID 107 (T): HA 4.079 4.079 3.833 0.246 RESID 107 (T): CA 65.559 65.559 65.900 -0.341 RESID 107 (T): CB 64.256 64.256 69.085 -4.829 RESID 107 (T): H 8.999 8.999 8.271 0.728 RESID 108 (N): N 118.158 118.158 118.740 -0.582 RESID 108 (N): HA 4.325 4.325 4.471 -0.146 RESID 108 (N): C 174.526 174.526 177.479 -2.953 RESID 108 (N): CA 53.805 53.805 55.713 -1.908 RESID 108 (N): CB 35.373 35.373 38.033 -2.660 RESID 108 (N): H 8.955 8.955 8.593 0.362 RESID 109 (Q): N 117.945 117.945 119.035 -1.090 RESID 109 (Q): HA 4.061 4.061 4.092 -0.031 RESID 109 (Q): C 175.146 175.146 178.582 -3.436 RESID 109 (Q): CA 55.349 55.349 59.178 -3.829 RESID 109 (Q): CB 26.637 26.637 28.800 -2.163 RESID 109 (Q): H 7.373 7.373 8.286 -0.913 RESID 110 (L): N 117.444 117.444 118.148 -0.704 RESID 110 (L): HA 3.638 3.638 4.334 -0.696 RESID 110 (L): C 174.946 174.946 178.732 -3.786 RESID 110 (L): CA 54.047 54.047 57.449 -3.402 RESID 110 (L): CB 39.059 39.059 40.814 -1.755 RESID 110 (L): H 6.911 6.911 7.584 -0.673 RESID 111 (K): N 117.394 117.394 118.995 -1.601 RESID 111 (K): HA 3.486 3.486 4.059 -0.573 RESID 111 (K): CA 57.653 57.653 58.785 -1.132 RESID 111 (K): CB 30.445 30.445 32.495 -2.050 RESID 111 (K): H 8.114 8.114 7.987 0.127 RESID 112 (T): N 107.342 107.342 108.406 -1.064 RESID 112 (T): HA 4.087 4.087 4.617 -0.530 RESID 112 (T): C 172.243 172.243 174.785 -2.542 RESID 112 (T): CA 61.479 61.479 62.177 -0.698 RESID 112 (T): CB 66.694 66.694 69.209 -2.515 RESID 112 (T): H 7.261 7.261 7.974 -0.713 RESID 113 (K): N 118.725 118.725 120.670 -1.945 RESID 113 (K): HA 4.470 4.470 4.693 -0.223 RESID 113 (K): C 173.361 173.361 174.930 -1.569 RESID 113 (K): CA 51.574 51.574 55.150 -3.576 RESID 113 (K): CB 30.634 30.634 34.258 -3.624 RESID 113 (K): H 7.190 7.190 8.033 -0.843 RESID 114 (L): N 119.469 119.469 120.225 -0.756 RESID 114 (L): HA 4.140 4.140 4.417 -0.277 RESID 114 (L): CA 50.674 50.674 53.708 -3.034 RESID 114 (L): CB 39.043 39.043 41.503 -2.460 RESID 114 (L): H 7.116 7.116 7.912 -0.796 RESID 115 (P): HA 4.572 4.572 4.524 0.048 RESID 115 (P): C 175.325 175.325 177.345 -2.020 RESID 115 (P): CA 60.048 60.048 63.530 -3.482 RESID 115 (P): CB 29.583 29.583 32.190 -2.607 RESID 116 (E): N 125.753 125.753 116.895 8.858 RESID 116 (E): HA 4.115 4.115 3.833 0.282 RESID 116 (E): CA 56.958 56.958 59.563 -2.605 RESID 116 (E): CB 26.981 26.981 28.295 -1.314 RESID 116 (E): H 9.130 9.130 8.553 0.577 RESID 117 (N): N 115.318 115.318 116.715 -1.397 RESID 117 (N): HA 4.375 4.375 4.412 -0.037 RESID 117 (N): C 172.675 172.675 175.349 -2.674 RESID 117 (N): CA 52.663 52.663 55.968 -3.305 RESID 117 (N): CB 34.637 34.637 38.537 -3.900 RESID 117 (N): H 8.767 8.767 8.405 0.362 RESID 118 (L): N 117.316 117.316 116.716 0.600 RESID 118 (L): HA 4.347 4.347 4.584 -0.237 RESID 118 (L): CA 53.577 53.577 54.538 -0.961 RESID 118 (L): CB 41.273 41.273 42.187 -0.914 RESID 118 (L): H 7.445 7.445 7.544 -0.099 RESID 119 (S): N 113.505 113.505 116.143 -2.638 RESID 119 (S): HA 3.871 3.871 4.405 -0.534 RESID 119 (S): C 172.947 172.947 175.639 -2.692 RESID 119 (S): CA 58.516 58.516 59.602 -1.086 RESID 119 (S): CB 60.179 60.179 64.162 -3.983 RESID 119 (S): H 8.545 8.545 8.483 0.062 RESID 120 (S): N 111.486 111.486 119.587 -8.101 RESID 120 (S): HA 4.345 4.345 4.158 0.187 RESID 120 (S): CA 57.020 57.020 62.062 -5.042 RESID 120 (S): CB 60.870 60.870 63.187 -2.317 RESID 120 (S): H 7.889 7.889 8.028 -0.139 RESID 121 (K): N 118.294 118.294 119.266 -0.972 RESID 121 (K): HA 4.615 4.615 4.327 0.288 RESID 121 (K): C 173.510 173.510 175.367 -1.857 RESID 121 (K): CA 54.200 54.200 56.379 -2.179 RESID 121 (K): CB 33.891 33.891 32.477 1.414 RESID 121 (K): H 7.632 7.632 8.318 -0.686 RESID 122 (V): N 110.300 110.300 112.762 -2.462 RESID 122 (V): HA 5.213 5.213 4.471 0.742 RESID 122 (V): CA 55.452 55.452 59.229 -3.777 RESID 122 (V): CB 33.601 33.601 35.152 -1.551 RESID 122 (V): H 7.308 7.308 7.705 -0.397 RESID 123 (K): N 119.285 119.285 119.189 0.096 RESID 123 (K): HA 4.556 4.556 4.587 -0.031 RESID 123 (K): C 173.165 173.165 173.839 -0.674 RESID 123 (K): CA 51.695 51.695 54.569 -2.874 RESID 123 (K): CB 32.894 32.894 36.902 -4.008 RESID 123 (K): H 8.740 8.740 8.667 0.073 RESID 124 (L): N 126.921 126.921 123.747 3.174 RESID 124 (L): HA 4.127 4.127 4.368 -0.241 RESID 124 (L): C 172.462 172.462 175.862 -3.400 RESID 124 (L): CA 52.549 52.549 54.512 -1.963 RESID 124 (L): CB 39.328 39.328 41.790 -2.462 RESID 124 (L): H 9.050 9.050 8.589 0.461 RESID 125 (L): N 126.099 126.099 120.531 5.568 RESID 125 (L): HA 4.317 4.317 4.695 -0.378 RESID 125 (L): C 173.981 173.981 176.440 -2.459 RESID 125 (L): CA 53.464 53.464 54.528 -1.063 RESID 125 (L): CB 39.649 39.649 42.799 -3.150 RESID 125 (L): H 8.681 8.681 8.155 0.526 RESID 126 (Q): N 113.030 113.030 119.232 -6.202 RESID 126 (Q): HA 4.371 4.371 4.582 -0.211 RESID 126 (Q): CA 52.134 52.134 54.980 -2.846 RESID 126 (Q): CB 31.027 31.027 33.099 -2.072 RESID 126 (Q): H 7.044 7.044 7.636 -0.592 RESID 127 (L): N 126.206 126.206 124.879 1.327 RESID 127 (L): HA 4.475 4.475 4.549 -0.074 RESID 127 (L): CA 52.003 52.003 52.847 -0.844 RESID 127 (L): CB 42.676 42.676 44.856 -2.180 RESID 127 (L): H 8.423 8.423 8.030 0.393 RESID 128 (Y): N 127.886 127.886 121.554 6.332 RESID 128 (Y): HA 4.921 4.921 4.518 0.403 RESID 128 (Y): CA 54.184 54.184 58.181 -3.997 RESID 128 (Y): CB 34.272 34.272 38.635 -4.363 RESID 128 (Y): H 9.060 9.060 8.237 0.823 RESID 129 (S): N 120.191 120.191 119.009 1.182 RESID 129 (S): HA 4.039 4.039 4.644 -0.605 RESID 129 (S): CA 52.327 52.327 58.689 -6.362 RESID 129 (S): CB 60.236 60.236 63.572 -3.336 RESID 129 (S): H 8.673 8.673 8.883 -0.210 RESID 130 (E): N 121.619 121.619 118.908 2.711 RESID 130 (E): HA 4.197 4.197 4.471 -0.274 RESID 130 (E): C 174.506 174.506 176.084 -1.578 RESID 130 (E): CA 56.326 56.326 56.803 -0.477 RESID 130 (E): CB 26.352 26.352 30.008 -3.656 RESID 130 (E): H 9.215 9.215 8.530 0.685 RESID 131 (A): N 119.654 119.654 124.243 -4.589 RESID 131 (A): HA 4.445 4.445 4.483 -0.038 RESID 131 (A): C 173.627 173.627 177.182 -3.555 RESID 131 (A): CA 48.899 48.899 51.542 -2.643 RESID 131 (A): CB 17.914 17.914 19.787 -1.873 RESID 131 (A): H 7.482 7.482 8.112 -0.630 RESID 132 (S): N 112.146 112.146 113.769 -1.623 RESID 132 (S): HA 3.798 3.798 4.382 -0.584 RESID 132 (S): C 170.185 170.185 172.825 -2.640 RESID 132 (S): CA 56.274 56.274 58.426 -2.152 RESID 132 (S): CB 58.940 58.940 63.810 -4.870 RESID 132 (S): H 7.971 7.971 8.335 -0.364 RESID 133 (V): N 113.757 113.757 116.586 -2.829 RESID 133 (V): HA 5.276 5.276 4.881 0.395 RESID 133 (V): C 171.163 171.163 173.842 -2.679 RESID 133 (V): CA 56.800 56.800 59.368 -2.568 RESID 133 (V): CB 34.311 34.311 34.746 -0.435 RESID 133 (V): H 7.553 7.553 7.481 0.072 RESID 134 (A): N 125.522 125.522 127.276 -1.754 RESID 134 (A): HA 5.484 5.484 5.406 0.078 RESID 134 (A): CA 47.415 47.415 49.801 -2.386 RESID 134 (A): CB 20.194 20.194 21.647 -1.453 RESID 134 (A): H 9.717 9.717 9.220 0.497 RESID 135 (L): N 124.257 124.257 119.683 4.574 RESID 135 (L): HA 4.671 4.671 4.770 -0.099 RESID 135 (L): CA 63.200 63.200 53.580 9.620 RESID 135 (L): CB 42.726 42.726 46.080 -3.354 RESID 135 (L): H 8.939 8.939 8.663 0.276 RESID 136 (L): N 125.422 125.422 123.051 2.371 RESID 136 (L): HA 4.979 4.979 4.831 0.148 RESID 136 (L): C 171.568 171.568 174.400 -2.832 RESID 136 (L): CA 49.953 49.953 53.324 -3.371 RESID 136 (L): CB 42.798 42.798 46.288 -3.490 RESID 136 (L): H 9.236 9.236 8.655 0.581 RESID 137 (K): N 120.142 120.142 122.476 -2.334 RESID 137 (K): HA 5.012 5.012 5.038 -0.026 RESID 137 (K): CA 51.398 51.398 54.006 -2.608 RESID 137 (K): CB 33.145 33.145 36.299 -3.154 RESID 137 (K): H 8.807 8.807 8.481 0.326 RESID 138 (L): N 128.557 128.557 121.391 7.166 RESID 138 (L): HA 4.273 4.273 4.920 -0.647 RESID 138 (L): C 173.512 173.512 175.558 -2.046 RESID 138 (L): CA 52.289 52.289 54.303 -2.014 RESID 138 (L): CB 39.208 39.208 45.029 -5.821 RESID 138 (L): H 8.717 8.717 8.004 0.713 RESID 139 (N): N 122.417 122.417 118.902 3.515 RESID 139 (N): HA 4.332 4.332 4.514 -0.182 RESID 139 (N): C 173.325 173.325 175.214 -1.889 RESID 139 (N): CA 52.778 52.778 54.566 -1.788 RESID 139 (N): CB 34.957 34.957 39.255 -4.298 RESID 139 (N): H 8.156 8.156 8.616 -0.460 RESID 140 (N): N 117.053 117.053 118.825 -1.772 RESID 140 (N): HA 5.035 5.035 5.194 -0.159 RESID 140 (N): CA 47.711 47.711 49.627 -1.916 RESID 140 (N): CB 37.855 37.855 39.910 -2.055 RESID 140 (N): H 9.065 9.065 7.991 1.074 RESID 141 (P): HA 4.204 4.204 4.622 -0.418 RESID 141 (P): CA 62.720 62.720 64.029 -1.309 RESID 141 (P): CB 28.283 28.283 32.072 -3.789 RESID 142 (K): N 116.432 116.432 119.620 -3.188 RESID 142 (K): HA 4.207 4.207 4.152 0.055 RESID 142 (K): C 175.296 175.296 176.670 -1.374 RESID 142 (K): CA 55.710 55.710 58.789 -3.079 RESID 142 (K): CB 29.504 29.504 32.335 -2.831 RESID 142 (K): H 8.096 8.096 8.226 -0.130 RESID 143 (D): N 118.624 118.624 118.175 0.449 RESID 143 (D): HA 4.578 4.578 4.905 -0.327 RESID 143 (D): CA 53.559 53.559 53.349 0.210 RESID 143 (D): CB 38.271 38.271 41.154 -2.883 RESID 143 (D): H 8.263 8.263 7.740 0.523 RESID 144 (F): N 120.181 120.181 122.975 -2.794 RESID 144 (F): HA 3.794 3.794 4.009 -0.215 RESID 144 (F): CA 60.081 60.081 62.072 -1.991 RESID 144 (F): CB 36.538 36.538 39.325 -2.787 RESID 144 (F): H 7.802 7.802 7.448 0.354 RESID 145 (Q): N 116.568 116.568 117.071 -0.503 RESID 145 (Q): HA 3.996 3.996 3.543 0.453 RESID 145 (Q): C 175.416 175.416 177.888 -2.472 RESID 145 (Q): CA 56.261 56.261 58.780 -2.519 RESID 145 (Q): CB 25.574 25.574 28.192 -2.618 RESID 145 (Q): H 8.160 8.160 8.713 -0.553 RESID 146 (E): N 118.425 118.425 119.097 -0.672 RESID 146 (E): HA 4.079 4.079 4.052 0.027 RESID 146 (E): C 176.044 176.044 178.913 -2.869 RESID 146 (E): CA 55.748 55.748 58.105 -2.357 RESID 146 (E): CB 27.020 27.020 29.240 -2.220 RESID 146 (E): H 7.687 7.687 7.298 0.389 RESID 147 (L): N 119.274 119.274 121.410 -2.136 RESID 147 (L): HA 3.974 3.974 4.183 -0.209 RESID 147 (L): CA 54.492 54.492 57.956 -3.464 RESID 147 (L): CB 39.483 39.483 41.990 -2.507 RESID 147 (L): H 7.906 7.906 7.716 0.190 RESID 148 (N): N 115.796 115.796 116.895 -1.099 RESID 148 (N): HA 4.416 4.416 4.374 0.042 RESID 148 (N): CA 51.937 51.937 55.938 -4.000 RESID 148 (N): CB 37.015 37.015 38.419 -1.404 RESID 148 (N): H 7.831 7.831 7.747 0.084 RESID 149 (K): N 118.676 118.676 116.486 2.190 RESID 149 (K): HA 4.213 4.213 4.602 -0.389 RESID 149 (K): CA 54.505 54.505 55.680 -1.175 RESID 149 (K): CB 30.369 30.369 32.697 -2.328 RESID 149 (K): H 7.563 7.563 7.707 -0.144 RESID 150 (Q): N 119.042 119.042 118.910 0.132 RESID 150 (Q): HA 4.244 4.244 4.083 0.161 RESID 150 (Q): CA 53.800 53.800 57.180 -3.380 RESID 150 (Q): CB 26.378 26.378 27.742 -1.364 RESID 150 (Q): H 7.916 7.916 7.942 -0.026 RESID 151 (T): N 113.584 113.584 112.992 0.592 RESID 151 (T): HA 4.249 4.249 4.493 -0.244 RESID 151 (T): CA 60.157 60.157 60.820 -0.663 RESID 151 (T): CB 66.718 66.718 70.221 -3.503 RESID 151 (T): H 8.035 8.035 7.722 0.313 RESID 152 (K): N 121.773 121.773 118.546 3.227 RESID 152 (K): HA 4.262 4.262 4.442 -0.180 RESID 152 (K): C 174.612 174.612 176.141 -1.529 RESID 152 (K): CA 54.295 54.295 56.759 -2.464 RESID 152 (K): CB 30.028 30.028 32.377 -2.349 RESID 152 (K): H 8.072 8.072 8.480 -0.408 RESID 153 (K): N 119.573 119.573 119.495 0.078 RESID 153 (K): HA 4.217 4.217 4.457 -0.240 RESID 153 (K): C 173.729 173.729 175.011 -1.282 RESID 153 (K): CA 54.498 54.498 55.837 -1.339 RESID 153 (K): CB 29.906 29.906 32.696 -2.790 RESID 153 (K): H 8.035 8.035 7.808 0.227 RESID 154 (N): N 116.954 116.954 115.311 1.643 RESID 154 (N): HA 4.769 4.769 4.401 0.368 RESID 154 (N): CA 51.500 51.500 53.935 -2.435 RESID 154 (N): CB 36.417 36.417 38.643 -2.226 RESID 154 (N): H 8.115 8.115 7.995 0.120 RESID 155 (M): N 121.588 121.588 119.255 2.333 RESID 155 (M): HA 4.728 4.728 4.757 -0.029 RESID 155 (M): C 171.622 171.622 175.726 -4.104 RESID 155 (M): CA 52.041 52.041 55.210 -3.169 RESID 155 (M): CB 31.515 31.515 35.275 -3.760 RESID 155 (M): H 8.247 8.247 8.678 -0.431 RESID 156 (T): N 112.525 112.525 113.329 -0.804 RESID 156 (T): HA 5.246 5.246 5.148 0.098 RESID 156 (T): C 171.869 171.869 172.807 -0.938 RESID 156 (T): CA 57.090 57.090 61.081 -3.991 RESID 156 (T): CB 70.166 70.166 71.962 -1.796 RESID 156 (T): H 7.868 7.868 8.405 -0.537 RESID 157 (I): N 118.302 118.302 122.193 -3.891 RESID 157 (I): HA 4.239 4.239 4.551 -0.312 RESID 157 (I): C 172.628 172.628 175.682 -3.054 RESID 157 (I): CA 59.052 59.052 60.982 -1.930 RESID 157 (I): CB 39.243 39.243 41.842 -2.599 RESID 157 (I): H 8.386 8.386 8.931 -0.545 RESID 158 (D): N 128.218 128.218 127.620 0.598 RESID 158 (D): HA 4.337 4.337 4.350 -0.013 RESID 158 (D): C 173.321 173.321 176.409 -3.088 RESID 158 (D): CA 52.762 52.762 55.391 -2.629 RESID 158 (D): CB 37.115 37.115 40.777 -3.662 RESID 158 (D): H 9.300 9.300 9.125 0.175 RESID 159 (G): N 102.560 102.560 102.487 0.073 RESID 159 (G): CA 42.883 42.883 44.739 -1.856 RESID 159 (G): H 8.469 8.469 7.939 0.530 RESID 160 (K): N 121.770 121.770 122.611 -0.841 RESID 160 (K): HA 4.566 4.566 4.654 -0.088 RESID 160 (K): C 172.868 172.868 175.540 -2.672 RESID 160 (K): CA 52.688 52.688 54.336 -1.647 RESID 160 (K): CB 30.130 30.130 34.276 -4.146 RESID 160 (K): H 8.034 8.034 7.998 0.036 RESID 161 (E): N 123.150 123.150 123.966 -0.816 RESID 161 (E): HA 4.266 4.266 4.776 -0.510 RESID 161 (E): C 173.610 173.610 175.828 -2.218 RESID 161 (E): CA 54.388 54.388 56.935 -2.547 RESID 161 (E): CB 28.018 28.018 30.845 -2.827 RESID 161 (E): H 8.551 8.551 8.657 -0.106 RESID 162 (L): N 123.255 123.255 120.080 3.175 RESID 162 (L): HA 4.939 4.939 4.944 -0.005 RESID 162 (L): C 173.609 173.609 176.688 -3.079 RESID 162 (L): CA 50.918 50.918 53.248 -2.330 RESID 162 (L): CB 41.030 41.030 45.264 -4.234 RESID 162 (L): H 8.332 8.332 8.442 -0.110 RESID 163 (T): N 115.587 115.587 114.134 1.453 RESID 163 (T): HA 4.536 4.536 4.652 -0.116 RESID 163 (T): C 170.428 170.428 172.912 -2.484 RESID 163 (T): CA 59.334 59.334 61.178 -1.843 RESID 163 (T): CB 68.883 68.883 71.857 -2.974 RESID 163 (T): H 8.541 8.541 8.689 -0.148 RESID 164 (I): N 127.058 127.058 121.892 5.166 RESID 164 (I): HA 5.164 5.164 4.417 0.747 RESID 164 (I): CA 56.814 56.814 60.151 -3.337 RESID 164 (I): CB 37.130 37.130 40.343 -3.213 RESID 164 (I): H 8.871 8.871 8.473 0.398 RESID 165 (S): N 122.727 122.727 124.018 -1.291 RESID 165 (S): HA 5.305 5.305 4.971 0.334 RESID 165 (S): CA 53.505 53.505 55.751 -2.246 RESID 165 (S): CB 61.937 61.937 65.239 -3.302 RESID 165 (S): H 9.327 9.327 8.438 0.889 RESID 166 (P): HA 4.320 4.320 4.586 -0.266 RESID 166 (P): C 170.973 170.973 175.148 -4.175 RESID 166 (P): CA 60.363 60.363 62.717 -2.353 RESID 166 (P): CB 29.866 29.866 32.485 -2.619 RESID 167 (A): N 120.909 120.909 120.687 0.222 RESID 167 (A): HA 4.809 4.809 5.021 -0.212 RESID 167 (A): CA 47.629 47.629 51.229 -3.600 RESID 167 (A): CB 20.021 20.021 22.335 -2.314 RESID 167 (A): H 8.258 8.258 7.827 0.431 RESID 168 (Y): N 117.928 117.928 119.632 -1.704 RESID 168 (Y): HA 5.123 5.123 5.229 -0.106 RESID 168 (Y): C 171.450 171.450 174.346 -2.896 RESID 168 (Y): CA 53.412 53.412 55.711 -2.299 RESID 168 (Y): CB 40.023 40.023 42.176 -2.153 RESID 168 (Y): H 8.300 8.300 8.564 -0.264 RESID 169 (L): N 123.466 123.466 122.155 1.311 RESID 169 (L): HA 5.030 5.030 4.542 0.488 RESID 169 (L): C 172.024 172.024 174.692 -2.668 RESID 169 (L): CA 51.286 51.286 54.640 -3.354 RESID 169 (L): CB 42.944 42.944 43.227 -0.283 RESID 169 (L): H 9.295 9.295 8.800 0.495 RESID 170 (L): N 126.697 126.697 125.787 0.910 RESID 170 (L): HA 4.618 4.618 4.650 -0.032 RESID 170 (L): CA 50.887 50.887 53.348 -2.461 RESID 170 (L): CB 42.678 42.678 43.085 -0.407 RESID 170 (L): H 8.660 8.660 8.579 0.081 RESID 171 (W): N 124.921 124.921 122.075 2.846 RESID 171 (W): HA 5.088 5.088 5.191 -0.103 RESID 171 (W): C 172.381 172.381 175.660 -3.279 RESID 171 (W): CA 54.029 54.029 53.486 0.543 RESID 171 (W): CB 28.203 28.203 30.228 -2.025 RESID 171 (W): H 8.373 8.373 7.426 0.947 N HA C CA CB H RESID 6 (L): -3.944 0.417 -3.607 -1.985 -1.541 0.041 RESID 7 (V): 3.475 0.414 -2.164 -3.705 -0.436 0.384 RESID 8 (L): 2.233 0.797 -4.256 -2.823 -2.342 0.860 RESID 9 (D): 1.851 0.143 ----- -3.796 0.681 0.101 RESID 10 (P): ----- 0.748 -2.600 -1.981 -0.204 ----- RESID 11 (A): -4.028 -0.385 -0.086 -2.286 -2.421 -0.618 RESID 12 (L): -3.067 -0.183 ----- -2.487 -3.275 0.230 RESID 13 (P): ----- -0.192 ----- -1.683 -2.846 ----- RESID 14 (A): 1.357 -0.230 -2.421 -1.431 -1.475 0.023 RESID 15 (N): -5.389 -0.297 -2.575 -2.509 -4.785 0.080 RESID 16 (I): -0.052 -0.284 ----- -2.560 -5.356 -0.166 RESID 17 (T): 2.940 0.152 -1.745 -2.796 -1.395 0.606 RESID 18 (L): 0.306 -0.323 -1.957 -1.339 -2.643 0.246 RESID 19 (K): -2.375 -0.141 ----- -2.099 -2.682 0.265 RESID 20 (D): -1.739 -0.122 -1.831 -0.529 -0.871 -0.205 RESID 21 (L): -0.915 -0.156 ----- -1.911 -2.194 0.459 RESID 23 (S): -3.461 -0.109 ----- -3.008 -2.512 -0.904 RESID 24 (L): 4.274 -0.315 ----- -1.533 -2.287 -0.278 RESID 25 (Y): -2.712 -0.411 ----- -3.238 -1.447 0.384 RESID 26 (P): ----- 0.144 -2.065 -2.504 -2.677 ----- RESID 27 (S): -2.529 0.131 ----- -2.355 -2.582 0.121 RESID 28 (F): 4.850 0.062 ----- -3.837 -6.846 0.593 RESID 29 (H): -2.760 -0.112 -3.031 -2.812 -2.853 -0.108 RESID 30 (S): 1.721 0.161 -2.808 -3.197 -2.958 0.985 RESID 31 (A): 0.167 -0.464 ----- -1.675 -2.761 0.415 RESID 32 (S): -0.488 -0.100 -1.390 -2.582 -1.748 0.797 RESID 33 (D): -3.711 -0.136 -2.841 -2.545 -3.280 -0.057 RESID 34 (I): -3.245 0.654 -2.847 -3.230 -3.059 0.480 RESID 35 (F): -2.076 -0.100 ----- -2.820 -3.188 0.448 RESID 36 (N): -0.447 0.616 ----- -3.190 -3.020 0.103 RESID 37 (V): -4.343 0.026 -2.881 -2.685 -1.481 0.165 RESID 38 (A): 3.211 0.116 ----- -1.392 -3.542 0.666 RESID 39 (K): 3.443 -0.494 ----- -2.233 -2.188 0.685 RESID 40 (P): ----- -0.306 -2.182 -2.379 -2.834 ----- RESID 41 (K): -0.861 -0.439 ----- -0.851 -4.061 0.387 RESID 42 (N): -3.417 -0.061 ----- -2.425 -3.114 0.189 RESID 43 (P): ----- 0.063 -2.846 -1.889 -2.469 ----- RESID 44 (S): -0.005 -0.127 ----- -2.090 -2.745 -0.468 RESID 45 (T): 0.598 0.044 -3.010 -2.418 -3.441 0.406 RESID 46 (N): -1.659 0.257 -1.475 -2.991 -2.686 -0.192 RESID 47 (V): -4.728 -0.105 -0.823 -1.296 -3.170 0.195 RESID 48 (S): 2.051 0.212 ----- -1.408 -3.586 0.476 RESID 49 (V): 5.667 0.178 -3.153 -1.866 -5.505 0.987 RESID 50 (V): 1.504 -0.119 -2.668 -1.738 -4.086 1.062 RESID 51 (V): 1.516 -0.071 ----- -2.853 -3.462 -0.297 RESID 52 (F): -2.492 -0.072 ----- 2.101 -0.893 -0.244 RESID 53 (D): -2.219 -0.085 -1.760 -2.437 -2.581 1.033 RESID 54 (S): -1.363 0.082 ----- -2.918 0.102 -0.136 RESID 55 (T): 1.694 0.036 -2.909 -2.340 -3.012 0.546 RESID 56 (K): 2.921 0.089 -3.395 -3.085 -2.413 -0.204 RESID 57 (D): -1.715 -0.050 ----- -2.222 -3.102 0.029 RESID 58 (V): -0.057 -0.323 ----- -3.736 -3.132 -0.613 RESID 59 (E): 2.326 0.099 ----- -3.050 -2.777 -0.407 RESID 60 (D): 1.033 -0.023 ----- -2.305 -3.110 0.422 RESID 61 (A): 2.282 0.262 -1.883 -1.773 -0.099 -0.099 RESID 62 (H): -0.338 -0.243 ----- -2.217 -0.438 0.359 RESID 63 (S): 0.528 -0.087 -3.333 -1.065 -2.455 0.187 RESID 64 (G): -2.238 ----- ----- -3.229 ----- 0.116 RESID 65 (L): 3.793 -0.487 ----- 0.410 -2.616 0.061 RESID 66 (L): -0.466 0.036 ----- -2.426 -0.254 0.075 RESID 67 (K): -1.159 -0.287 ----- -1.020 -3.041 -0.229 RESID 68 (G): 0.305 ----- -2.395 -2.141 ----- -0.308 RESID 69 (N): -0.439 0.037 -0.576 -2.943 -2.992 0.201 RESID 70 (S): 0.302 -0.123 -1.913 -1.762 -4.273 0.400 RESID 71 (R): -2.235 0.079 ----- -2.730 -1.513 -0.210 RESID 72 (Q): 3.258 -0.035 -1.541 -1.859 -5.427 0.067 RESID 73 (T): 6.147 -0.098 -2.324 -0.692 -3.575 0.361 RESID 74 (V): 4.119 1.030 -2.551 -3.196 -2.752 -0.337 RESID 75 (W): 1.917 -0.053 -2.808 -2.033 -0.609 0.129 RESID 76 (R): 3.215 0.177 ----- -2.498 -3.867 0.019 RESID 77 (G): 2.432 ----- -2.954 -1.839 ----- -0.149 RESID 78 (Y): -5.263 0.156 ----- -2.568 -0.237 0.389 RESID 79 (L): -5.142 0.994 -2.134 -4.912 0.261 0.481 RESID 80 (T): 0.686 0.357 -5.518 -4.102 -3.178 1.693 RESID 81 (T): -4.740 -0.066 -1.364 -3.278 -1.454 -1.184 RESID 82 (D): 1.949 -0.437 ----- -1.940 -3.203 0.637 RESID 83 (K): -6.813 -0.305 -2.033 -3.957 -0.789 -1.142 RESID 84 (E): 0.749 -0.278 -2.410 -2.078 -3.658 -0.246 RESID 85 (V): -3.932 -0.169 ----- -1.864 -2.399 -0.645 RESID 87 (G): -3.654 ----- -2.791 -2.232 ----- 0.003 RESID 88 (L): -0.131 0.190 ----- -3.198 -1.564 -0.086 RESID 89 (V): -0.559 0.024 ----- -2.113 -3.318 0.795 RESID 90 (L): 3.477 -0.388 -5.357 -2.029 -2.585 0.134 RESID 91 (M): 1.967 0.501 ----- -5.510 -3.922 -0.018 RESID 92 (Q): 6.363 -0.374 -2.408 -1.465 -3.451 0.450 RESID 93 (D): -7.443 -0.218 ----- -3.374 -3.024 0.206 RESID 94 (L): -0.843 0.576 ----- -3.711 -1.104 -0.022 RESID 95 (A): -5.821 -0.125 -2.626 -2.408 -1.003 0.908 RESID 96 (F): 0.916 0.132 -3.290 -2.243 -4.143 1.088 RESID 97 (L): 3.739 0.652 -2.307 -4.818 -2.357 1.110 RESID 98 (S): 1.098 0.717 ----- -1.649 -2.225 0.418 RESID 99 (G): -1.139 ----- ----- -2.681 ----- 0.103 RESID 100 (F): -5.324 -0.190 ----- -4.108 -2.862 -0.728 RESID 101 (P): ----- 0.001 ----- -1.149 -1.863 ----- RESID 102 (P): ----- 0.334 -3.104 -3.181 -3.747 ----- RESID 103 (T): -4.628 -0.380 ----- -1.498 -2.377 -0.803 RESID 104 (F): 1.442 -0.559 ----- -1.002 -6.630 0.079 RESID 105 (K): 1.658 -0.215 -3.432 -3.259 -2.427 -0.752 RESID 106 (E): -1.697 0.274 ----- -3.316 -1.012 -0.538 RESID 107 (T): 5.640 0.246 ----- -0.341 -4.829 0.728 RESID 108 (N): -0.582 -0.146 -2.953 -1.908 -2.660 0.362 RESID 109 (Q): -1.090 -0.031 -3.436 -3.829 -2.163 -0.913 RESID 110 (L): -0.704 -0.696 -3.786 -3.402 -1.755 -0.673 RESID 111 (K): -1.601 -0.573 ----- -1.132 -2.050 0.127 RESID 112 (T): -1.064 -0.530 -2.542 -0.698 -2.515 -0.713 RESID 113 (K): -1.945 -0.223 -1.569 -3.576 -3.624 -0.843 RESID 114 (L): -0.756 -0.277 ----- -3.034 -2.460 -0.796 RESID 115 (P): ----- 0.048 -2.020 -3.482 -2.607 ----- RESID 116 (E): 8.858 0.282 ----- -2.605 -1.314 0.577 RESID 117 (N): -1.397 -0.037 -2.674 -3.305 -3.900 0.362 RESID 118 (L): 0.600 -0.237 ----- -0.961 -0.914 -0.099 RESID 119 (S): -2.638 -0.534 -2.692 -1.086 -3.983 0.062 RESID 120 (S): -8.101 0.187 ----- -5.042 -2.317 -0.139 RESID 121 (K): -0.972 0.288 -1.857 -2.179 1.414 -0.686 RESID 122 (V): -2.462 0.742 ----- -3.777 -1.551 -0.397 RESID 123 (K): 0.096 -0.031 -0.674 -2.874 -4.008 0.073 RESID 124 (L): 3.174 -0.241 -3.400 -1.963 -2.462 0.461 RESID 125 (L): 5.568 -0.378 -2.459 -1.063 -3.150 0.526 RESID 126 (Q): -6.202 -0.211 ----- -2.846 -2.072 -0.592 RESID 127 (L): 1.327 -0.074 ----- -0.844 -2.180 0.393 RESID 128 (Y): 6.332 0.403 ----- -3.997 -4.363 0.823 RESID 129 (S): 1.182 -0.605 ----- -6.362 -3.336 -0.210 RESID 130 (E): 2.711 -0.274 -1.578 -0.477 -3.656 0.685 RESID 131 (A): -4.589 -0.038 -3.555 -2.643 -1.873 -0.630 RESID 132 (S): -1.623 -0.584 -2.640 -2.152 -4.870 -0.364 RESID 133 (V): -2.829 0.395 -2.679 -2.568 -0.435 0.072 RESID 134 (A): -1.754 0.078 ----- -2.386 -1.453 0.497 RESID 135 (L): 4.574 -0.099 ----- 9.620 -3.354 0.276 RESID 136 (L): 2.371 0.148 -2.832 -3.371 -3.490 0.581 RESID 137 (K): -2.334 -0.026 ----- -2.608 -3.154 0.326 RESID 138 (L): 7.166 -0.647 -2.046 -2.014 -5.821 0.713 RESID 139 (N): 3.515 -0.182 -1.889 -1.788 -4.298 -0.460 RESID 140 (N): -1.772 -0.159 ----- -1.916 -2.055 1.074 RESID 141 (P): ----- -0.418 ----- -1.309 -3.789 ----- RESID 142 (K): -3.188 0.055 -1.374 -3.079 -2.831 -0.130 RESID 143 (D): 0.449 -0.327 ----- 0.210 -2.883 0.523 RESID 144 (F): -2.794 -0.215 ----- -1.991 -2.787 0.354 RESID 145 (Q): -0.503 0.453 -2.472 -2.519 -2.618 -0.553 RESID 146 (E): -0.672 0.027 -2.869 -2.357 -2.220 0.389 RESID 147 (L): -2.136 -0.209 ----- -3.464 -2.507 0.190 RESID 148 (N): -1.099 0.042 ----- -4.000 -1.404 0.084 RESID 149 (K): 2.190 -0.389 ----- -1.175 -2.328 -0.144 RESID 150 (Q): 0.132 0.161 ----- -3.380 -1.364 -0.026 RESID 151 (T): 0.592 -0.244 ----- -0.663 -3.503 0.313 RESID 152 (K): 3.227 -0.180 -1.529 -2.464 -2.349 -0.408 RESID 153 (K): 0.078 -0.240 -1.282 -1.339 -2.790 0.227 RESID 154 (N): 1.643 0.368 ----- -2.435 -2.226 0.120 RESID 155 (M): 2.333 -0.029 -4.104 -3.169 -3.760 -0.431 RESID 156 (T): -0.804 0.098 -0.938 -3.991 -1.796 -0.537 RESID 157 (I): -3.891 -0.312 -3.054 -1.930 -2.599 -0.545 RESID 158 (D): 0.598 -0.013 -3.088 -2.629 -3.662 0.175 RESID 159 (G): 0.073 ----- ----- -1.856 ----- 0.530 RESID 160 (K): -0.841 -0.088 -2.672 -1.647 -4.146 0.036 RESID 161 (E): -0.816 -0.510 -2.218 -2.547 -2.827 -0.106 RESID 162 (L): 3.175 -0.005 -3.079 -2.330 -4.234 -0.110 RESID 163 (T): 1.453 -0.116 -2.484 -1.843 -2.974 -0.148 RESID 164 (I): 5.166 0.747 ----- -3.337 -3.213 0.398 RESID 165 (S): -1.291 0.334 ----- -2.246 -3.302 0.889 RESID 166 (P): ----- -0.266 -4.175 -2.353 -2.619 ----- RESID 167 (A): 0.222 -0.212 ----- -3.600 -2.314 0.431 RESID 168 (Y): -1.704 -0.106 -2.896 -2.299 -2.153 -0.264 RESID 169 (L): 1.311 0.488 -2.668 -3.354 -0.283 0.495 RESID 170 (L): 0.910 -0.032 ----- -2.461 -0.407 0.081 RESID 171 (W): 2.846 -0.103 -3.279 0.543 -2.025 0.947 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 155 Average Difference: 0.121 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 159 Average Difference: 0.024 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 2.686 ppm Count: 87 Average Difference: 2.527 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 2.750 ppm Count: 165 Average Difference: 2.335 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 2.936 ppm Count: 159 Average Difference: 2.625 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 155 Average Difference: -0.111 +/- 0.505 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 119.207 -3.536 RESID 5 (M): HA 5.358 5.358 5.079 0.279 RESID 5 (M): C 171.746 171.746 174.378 -2.632 RESID 5 (M): CA 51.440 51.440 53.974 -2.534 RESID 5 (M): CB 33.375 33.375 36.520 -3.145 RESID 5 (M): H 8.283 8.283 7.831 0.452 RESID 6 (L): N 117.137 117.137 120.435 -3.298 RESID 6 (L): HA 5.142 5.142 5.007 0.135 RESID 6 (L): C 172.261 172.261 175.799 -3.538 RESID 6 (L): CA 50.824 50.824 53.875 -3.051 RESID 6 (L): CB 43.167 43.167 45.341 -2.174 RESID 6 (L): H 8.686 8.686 8.772 -0.086 RESID 7 (V): N 120.735 120.735 120.339 0.396 RESID 7 (V): HA 4.865 4.865 4.314 0.551 RESID 7 (V): C 172.221 172.221 174.212 -1.991 RESID 7 (V): CA 58.057 58.057 61.982 -3.925 RESID 7 (V): CB 31.724 31.724 33.456 -1.732 RESID 7 (V): H 9.037 9.037 8.150 0.887 RESID 8 (L): N 127.265 127.265 126.022 1.243 RESID 8 (L): HA 5.023 5.023 4.531 0.492 RESID 8 (L): C 171.788 171.788 175.769 -3.981 RESID 8 (L): CA 51.347 51.347 52.828 -1.480 RESID 8 (L): CB 41.164 41.164 43.285 -2.121 RESID 8 (L): H 9.268 9.268 7.968 1.300 RESID 9 (D): N 121.012 121.012 120.365 0.647 RESID 9 (D): HA 4.909 4.909 4.907 0.002 RESID 9 (D): CA 47.124 47.124 50.382 -3.258 RESID 9 (D): CB 42.409 42.409 41.730 0.679 RESID 9 (D): H 7.994 7.994 7.714 0.280 RESID 10 (P): HA 5.291 5.291 4.625 0.666 RESID 10 (P): C 172.808 172.808 175.391 -2.583 RESID 10 (P): CA 60.590 60.590 62.349 -1.758 RESID 10 (P): CB 32.641 32.641 33.709 -1.068 RESID 11 (A): N 117.635 117.635 119.362 -1.727 RESID 11 (A): HA 4.142 4.142 4.420 -0.278 RESID 11 (A): C 176.261 176.261 176.315 -0.054 RESID 11 (A): CA 49.568 49.568 52.131 -2.563 RESID 11 (A): CB 17.008 17.008 19.299 -2.291 RESID 11 (A): H 7.596 7.596 8.310 -0.714 RESID 12 (L): N 120.438 120.438 122.242 -1.804 RESID 12 (L): HA 4.373 4.373 4.405 -0.032 RESID 12 (L): CA 50.650 50.650 53.865 -3.215 RESID 12 (L): CB 38.144 38.144 40.951 -2.807 RESID 12 (L): H 8.534 8.534 7.886 0.648 RESID 13 (P): HA 4.324 4.324 4.504 -0.180 RESID 13 (P): CA 60.434 60.434 62.196 -1.762 RESID 13 (P): CB 29.851 29.851 32.503 -2.652 RESID 14 (A): N 123.184 123.184 120.979 2.205 RESID 14 (A): HA 4.020 4.020 4.200 -0.180 RESID 14 (A): C 174.793 174.793 178.029 -3.236 RESID 14 (A): CA 51.423 51.423 53.565 -2.142 RESID 14 (A): CB 16.195 16.195 18.436 -2.241 RESID 14 (A): H 8.455 8.455 8.291 0.164 RESID 15 (N): N 111.259 111.259 117.217 -5.958 RESID 15 (N): HA 4.521 4.521 4.796 -0.275 RESID 15 (N): C 172.375 172.375 173.728 -1.353 RESID 15 (N): CA 50.473 50.473 52.478 -2.005 RESID 15 (N): CB 34.851 34.851 38.539 -3.688 RESID 15 (N): H 8.012 8.012 8.069 -0.057 RESID 16 (I): N 121.194 121.194 119.698 1.496 RESID 16 (I): HA 4.212 4.212 4.402 -0.190 RESID 16 (I): CA 57.399 57.399 59.793 -2.394 RESID 16 (I): CB 34.110 34.110 39.850 -5.740 RESID 16 (I): H 7.367 7.367 7.585 -0.218 RESID 17 (T): N 117.674 117.674 114.416 3.258 RESID 17 (T): HA 4.710 4.710 4.597 0.113 RESID 17 (T): C 173.078 173.078 175.634 -2.556 RESID 17 (T): CA 57.222 57.222 59.861 -2.639 RESID 17 (T): CB 69.717 69.717 71.616 -1.899 RESID 17 (T): H 8.577 8.577 7.994 0.583 RESID 18 (L): N 121.057 121.057 121.993 -0.936 RESID 18 (L): HA 3.908 3.908 4.011 -0.103 RESID 18 (L): C 176.674 176.674 178.545 -1.871 RESID 18 (L): CA 55.664 55.664 57.735 -2.071 RESID 18 (L): CB 39.586 39.586 41.940 -2.354 RESID 18 (L): H 8.778 8.778 8.629 0.149 RESID 19 (K): N 115.813 115.813 117.949 -2.136 RESID 19 (K): HA 4.024 4.024 4.078 -0.054 RESID 19 (K): CA 55.761 55.761 58.885 -3.124 RESID 19 (K): CB 29.572 29.572 32.150 -2.578 RESID 19 (K): H 7.850 7.850 7.490 0.360 RESID 20 (D): N 116.001 116.001 118.402 -2.401 RESID 20 (D): HA 4.666 4.666 4.556 0.110 RESID 20 (D): C 174.838 174.838 177.132 -2.294 RESID 20 (D): CA 52.567 52.567 55.750 -3.183 RESID 20 (D): CB 40.229 40.229 41.559 -1.330 RESID 20 (D): H 7.498 7.498 7.762 -0.264 RESID 21 (L): N 121.133 121.133 121.493 -0.360 RESID 21 (L): HA 4.147 4.147 4.167 -0.020 RESID 21 (L): CA 57.000 57.000 59.486 -2.486 RESID 21 (L): CB 38.071 38.071 40.403 -2.332 RESID 21 (L): H 7.695 7.695 7.256 0.439 RESID 23 (S): N 110.815 110.815 115.021 -4.206 RESID 23 (S): HA 4.214 4.214 4.254 -0.040 RESID 23 (S): CA 57.932 57.932 60.827 -2.894 RESID 23 (S): CB 60.396 60.396 63.197 -2.801 RESID 23 (S): H 7.532 7.532 7.785 -0.253 RESID 24 (L): N 121.943 121.943 116.597 5.346 RESID 24 (L): HA 4.126 4.126 4.420 -0.294 RESID 24 (L): CA 53.663 53.663 54.995 -1.332 RESID 24 (L): CB 41.869 41.869 44.111 -2.242 RESID 24 (L): H 7.348 7.348 7.485 -0.137 RESID 25 (Y): N 116.328 116.328 118.385 -2.057 RESID 25 (Y): HA 4.591 4.591 5.056 -0.465 RESID 25 (Y): CA 52.362 52.362 55.496 -3.134 RESID 25 (Y): CB 37.213 37.213 38.248 -1.035 RESID 25 (Y): H 7.966 7.966 7.517 0.449 RESID 26 (P): HA 4.590 4.590 4.325 0.265 RESID 26 (P): C 176.422 176.422 178.387 -1.965 RESID 26 (P): CA 62.659 62.659 65.070 -2.411 RESID 26 (P): CB 29.398 29.398 31.962 -2.564 RESID 27 (S): N 111.342 111.342 114.132 -2.790 RESID 27 (S): HA 4.613 4.613 4.378 0.235 RESID 27 (S): CA 57.586 57.586 61.535 -3.949 RESID 27 (S): CB 60.346 60.346 62.779 -2.433 RESID 27 (S): H 8.830 8.830 8.632 0.198 RESID 28 (F): N 122.984 122.984 119.454 3.530 RESID 28 (F): HA 4.992 4.992 4.949 0.043 RESID 28 (F): CA 52.579 52.579 57.798 -5.219 RESID 28 (F): CB 32.661 32.661 38.535 -5.874 RESID 28 (F): H 8.753 8.753 8.335 0.418 RESID 29 (H): N 116.556 116.556 117.954 -1.398 RESID 29 (H): HA 4.298 4.298 4.481 -0.183 RESID 29 (H): C 172.282 172.282 175.709 -3.427 RESID 29 (H): CA 55.941 55.941 57.614 -1.673 RESID 29 (H): CB 26.656 26.656 29.085 -2.429 RESID 29 (H): H 7.451 7.451 7.999 -0.548 RESID 30 (S): N 115.482 115.482 114.429 1.053 RESID 30 (S): HA 4.611 4.611 4.409 0.202 RESID 30 (S): C 171.589 171.589 173.722 -2.133 RESID 30 (S): CA 55.239 55.239 57.925 -2.686 RESID 30 (S): CB 60.267 60.267 63.602 -3.335 RESID 30 (S): H 8.696 8.696 7.970 0.726 RESID 31 (A): N 125.327 125.327 123.246 2.081 RESID 31 (A): HA 3.312 3.312 4.029 -0.717 RESID 31 (A): CA 50.502 50.502 52.474 -1.972 RESID 31 (A): CB 16.312 16.312 19.143 -2.831 RESID 31 (A): H 7.605 7.605 7.340 0.265 RESID 32 (S): N 115.142 115.142 116.085 -0.943 RESID 32 (S): HA 4.487 4.487 4.651 -0.164 RESID 32 (S): C 171.869 171.869 173.709 -1.840 RESID 32 (S): CA 55.612 55.612 58.205 -2.593 RESID 32 (S): CB 62.147 62.147 64.777 -2.630 RESID 32 (S): H 8.949 8.949 8.427 0.522 RESID 33 (D): N 116.955 116.955 118.137 -1.182 RESID 33 (D): HA 4.680 4.680 4.908 -0.228 RESID 33 (D): C 170.979 170.979 173.564 -2.585 RESID 33 (D): CA 51.502 51.502 53.733 -2.231 RESID 33 (D): CB 41.889 41.889 43.347 -1.458 RESID 33 (D): H 7.385 7.385 7.507 -0.122 RESID 34 (I): N 116.837 116.837 118.475 -1.638 RESID 34 (I): HA 5.268 5.268 4.816 0.452 RESID 34 (I): C 170.527 170.527 173.511 -2.984 RESID 34 (I): CA 56.469 56.469 60.038 -3.569 RESID 34 (I): CB 38.344 38.344 41.595 -3.251 RESID 34 (I): H 8.690 8.690 8.510 0.180 RESID 35 (F): N 121.424 121.424 120.093 1.331 RESID 35 (F): HA 4.841 4.841 4.950 -0.109 RESID 35 (F): CA 52.947 52.947 55.825 -2.878 RESID 35 (F): CB 37.924 37.924 40.842 -2.918 RESID 35 (F): H 8.404 8.404 8.300 0.103 RESID 36 (N): N 119.667 119.667 122.669 -3.002 RESID 36 (N): HA 5.837 5.837 5.148 0.689 RESID 36 (N): CA 49.167 49.167 52.741 -3.574 RESID 36 (N): CB 37.068 37.068 39.162 -2.094 RESID 36 (N): H 8.672 8.672 8.657 0.015 RESID 37 (V): N 115.079 115.079 119.777 -4.698 RESID 37 (V): HA 4.596 4.596 4.621 -0.025 RESID 37 (V): C 171.184 171.184 173.624 -2.440 RESID 37 (V): CA 56.363 56.363 59.713 -3.350 RESID 37 (V): CB 33.592 33.592 34.597 -1.005 RESID 37 (V): H 8.621 8.621 8.227 0.394 RESID 38 (A): N 125.075 125.075 121.398 3.677 RESID 38 (A): HA 4.633 4.633 4.624 0.009 RESID 38 (A): CA 49.472 49.472 51.037 -1.565 RESID 38 (A): CB 16.330 16.330 20.029 -3.699 RESID 38 (A): H 9.006 9.006 8.203 0.803 RESID 39 (K): N 123.664 123.664 120.575 3.089 RESID 39 (K): HA 4.102 4.102 4.404 -0.302 RESID 39 (K): CA 52.225 52.225 55.420 -3.195 RESID 39 (K): CB 30.399 30.399 32.259 -1.860 RESID 39 (K): H 8.643 8.643 8.583 0.060 RESID 40 (P): HA 4.177 4.177 4.537 -0.360 RESID 40 (P): C 175.007 175.007 176.586 -1.579 RESID 40 (P): CA 62.383 62.383 64.211 -1.828 RESID 40 (P): CB 29.300 29.300 32.086 -2.786 RESID 41 (K): N 114.666 114.666 115.874 -1.208 RESID 41 (K): HA 4.057 4.057 4.597 -0.540 RESID 41 (K): CA 55.027 55.027 55.515 -0.488 RESID 41 (K): CB 28.854 28.854 32.004 -3.150 RESID 41 (K): H 8.419 8.419 8.057 0.362 RESID 42 (N): N 115.006 115.006 120.042 -5.036 RESID 42 (N): HA 4.989 4.989 5.028 -0.039 RESID 42 (N): CA 49.233 49.233 52.225 -2.992 RESID 42 (N): CB 36.682 36.682 40.466 -3.784 RESID 42 (N): H 7.729 7.729 7.742 -0.013 RESID 43 (P): HA 4.666 4.666 4.710 -0.044 RESID 43 (P): C 174.156 174.156 177.476 -3.320 RESID 43 (P): CA 62.235 62.235 63.844 -1.609 RESID 43 (P): CB 29.268 29.268 32.161 -2.893 RESID 44 (S): N 114.353 114.353 114.930 -0.577 RESID 44 (S): HA 4.394 4.394 4.384 0.010 RESID 44 (S): CA 57.157 57.157 59.956 -2.799 RESID 44 (S): CB 60.850 60.850 63.803 -2.953 RESID 44 (S): H 7.792 7.792 8.578 -0.786 RESID 45 (T): N 115.368 115.368 113.586 1.782 RESID 45 (T): HA 4.670 4.670 4.535 0.135 RESID 45 (T): C 169.565 169.565 172.969 -3.404 RESID 45 (T): CA 57.454 57.454 60.123 -2.669 RESID 45 (T): CB 68.685 68.685 71.305 -2.620 RESID 45 (T): H 8.221 8.221 7.584 0.637 RESID 46 (N): N 117.971 117.971 117.183 0.788 RESID 46 (N): HA 5.710 5.710 5.063 0.647 RESID 46 (N): C 172.576 172.576 173.874 -1.298 RESID 46 (N): CA 49.495 49.495 52.483 -2.988 RESID 46 (N): CB 39.429 39.429 42.092 -2.663 RESID 46 (N): H 8.367 8.367 8.414 -0.047 RESID 47 (V): N 112.298 112.298 111.626 0.672 RESID 47 (V): HA 4.795 4.795 5.040 -0.245 RESID 47 (V): C 172.889 172.889 174.140 -1.251 RESID 47 (V): CA 57.475 57.475 59.414 -1.940 RESID 47 (V): CB 31.807 31.807 34.895 -3.088 RESID 47 (V): H 9.272 9.272 8.971 0.301 RESID 48 (S): N 115.257 115.257 113.958 1.299 RESID 48 (S): HA 5.449 5.449 5.070 0.379 RESID 48 (S): CA 55.515 55.515 56.919 -1.404 RESID 48 (S): CB 62.916 62.916 65.327 -2.411 RESID 48 (S): H 8.654 8.654 8.358 0.296 RESID 49 (V): N 125.395 125.395 120.772 4.623 RESID 49 (V): HA 4.428 4.428 4.056 0.372 RESID 49 (V): C 170.803 170.803 173.548 -2.745 RESID 49 (V): CA 58.323 58.323 59.902 -1.579 RESID 49 (V): CB 29.861 29.861 34.312 -4.451 RESID 49 (V): H 9.252 9.252 8.403 0.849 RESID 50 (V): N 126.413 126.413 124.117 2.296 RESID 50 (V): HA 4.361 4.361 4.424 -0.063 RESID 50 (V): C 172.270 172.270 175.262 -2.992 RESID 50 (V): CA 58.197 58.197 59.783 -1.586 RESID 50 (V): CB 30.261 30.261 34.313 -4.053 RESID 50 (V): H 9.011 9.011 7.651 1.360 RESID 51 (V): N 123.363 123.363 120.263 3.100 RESID 51 (V): HA 4.357 4.357 4.480 -0.123 RESID 51 (V): CA 58.109 58.109 60.899 -2.790 RESID 51 (V): CB 31.150 31.150 34.531 -3.381 RESID 51 (V): H 7.801 7.801 7.741 0.060 RESID 52 (F): N 121.151 121.151 121.208 -0.057 RESID 52 (F): HA 4.704 4.704 4.794 -0.090 RESID 52 (F): CA 58.898 58.898 57.423 1.474 RESID 52 (F): CB 41.250 41.250 42.892 -1.642 RESID 52 (F): H 8.161 8.161 8.679 -0.518 RESID 53 (D): N 118.329 118.329 121.150 -2.821 RESID 53 (D): HA 4.746 4.746 4.795 -0.049 RESID 53 (D): C 173.974 173.974 176.114 -2.140 RESID 53 (D): CA 53.111 53.111 55.359 -2.248 RESID 53 (D): CB 39.429 39.429 42.239 -2.810 RESID 53 (D): H 9.893 9.893 9.178 0.715 RESID 54 (S): N 109.050 109.050 111.582 -2.532 RESID 54 (S): HA 4.955 4.955 4.713 0.242 RESID 54 (S): CA 54.130 54.130 57.993 -3.863 RESID 54 (S): CB 64.123 64.123 64.723 -0.600 RESID 54 (S): H 7.555 7.555 7.535 0.020 RESID 55 (T): N 118.117 118.117 115.621 2.496 RESID 55 (T): HA 3.915 3.915 3.975 -0.060 RESID 55 (T): C 173.501 173.501 176.229 -2.728 RESID 55 (T): CA 63.359 63.359 65.393 -2.034 RESID 55 (T): CB 65.638 65.638 68.818 -3.180 RESID 55 (T): H 8.995 8.995 8.364 0.631 RESID 56 (K): N 123.226 123.226 121.060 2.166 RESID 56 (K): HA 4.043 4.043 3.973 0.070 RESID 56 (K): C 175.347 175.347 177.551 -2.204 RESID 56 (K): CA 56.367 56.367 58.970 -2.603 RESID 56 (K): CB 29.485 29.485 32.158 -2.673 RESID 56 (K): H 8.161 8.161 8.329 -0.168 RESID 57 (D): N 117.820 117.820 116.531 1.289 RESID 57 (D): HA 4.365 4.365 4.608 -0.243 RESID 57 (D): CA 54.503 54.503 55.780 -1.277 RESID 57 (D): CB 38.058 38.058 42.654 -4.596 RESID 57 (D): H 7.593 7.593 7.531 0.062 RESID 58 (V): N 120.383 120.383 120.889 -0.506 RESID 58 (V): HA 2.424 2.424 2.874 -0.450 RESID 58 (V): CA 62.988 62.988 66.493 -3.505 RESID 58 (V): CB 28.487 28.487 31.235 -2.748 RESID 58 (V): H 7.281 7.281 7.251 0.030 RESID 59 (E): N 121.261 121.261 119.987 1.274 RESID 59 (E): HA 3.914 3.914 3.822 0.092 RESID 59 (E): CA 56.938 56.938 60.281 -3.342 RESID 59 (E): CB 26.582 26.582 29.248 -2.666 RESID 59 (E): H 7.922 7.922 8.268 -0.346 RESID 60 (D): N 120.765 120.765 118.903 1.862 RESID 60 (D): HA 4.369 4.369 4.397 -0.028 RESID 60 (D): CA 54.626 54.626 56.708 -2.082 RESID 60 (D): CB 37.835 37.835 40.660 -2.825 RESID 60 (D): H 8.255 8.255 8.038 0.217 RESID 61 (A): N 123.491 123.491 122.022 1.469 RESID 61 (A): HA 4.175 4.175 3.870 0.305 RESID 61 (A): C 177.885 177.885 179.791 -1.906 RESID 61 (A): CA 52.569 52.569 54.361 -1.792 RESID 61 (A): CB 17.796 17.796 17.525 0.271 RESID 61 (A): H 7.935 7.935 7.809 0.126 RESID 62 (H): N 118.694 118.694 118.468 0.226 RESID 62 (H): HA 4.079 4.079 4.305 -0.226 RESID 62 (H): CA 56.731 56.731 59.029 -2.298 RESID 62 (H): CB 29.333 29.333 30.006 -0.673 RESID 62 (H): H 8.624 8.624 8.364 0.260 RESID 63 (S): N 114.190 114.190 114.943 -0.753 RESID 63 (S): HA 4.126 4.126 4.194 -0.068 RESID 63 (S): C 173.876 173.876 176.926 -3.050 RESID 63 (S): CA 58.749 58.749 60.802 -2.053 RESID 63 (S): CB 60.292 60.292 62.973 -2.681 RESID 63 (S): H 8.560 8.560 8.298 0.262 RESID 64 (G): N 106.617 106.617 108.857 -2.240 RESID 64 (G): CA 43.351 43.351 46.416 -3.065 RESID 64 (G): H 7.738 7.738 7.586 0.152 RESID 65 (L): N 122.000 122.000 119.212 2.788 RESID 65 (L): HA 4.186 4.186 4.696 -0.510 RESID 65 (L): CA 53.439 53.439 53.661 -0.222 RESID 65 (L): CB 39.948 39.948 42.769 -2.821 RESID 65 (L): H 7.369 7.369 7.677 -0.308 RESID 66 (L): N 122.177 122.177 115.027 7.150 RESID 66 (L): HA 4.247 4.247 4.532 -0.285 RESID 66 (L): CA 53.191 53.191 55.043 -1.852 RESID 66 (L): CB 39.403 39.403 40.809 -1.406 RESID 66 (L): H 8.018 8.018 7.719 0.299 RESID 67 (K): N 120.859 120.859 120.175 0.684 RESID 67 (K): HA 4.260 4.260 4.535 -0.275 RESID 67 (K): CA 54.161 54.161 55.018 -0.857 RESID 67 (K): CB 30.273 30.273 34.067 -3.794 RESID 67 (K): H 8.029 8.029 7.459 0.570 RESID 68 (G): N 108.599 108.599 111.200 -2.601 RESID 68 (G): C 171.281 171.281 173.960 -2.679 RESID 68 (G): CA 43.012 43.012 45.488 -2.476 RESID 68 (G): H 8.079 8.079 8.657 -0.578 RESID 69 (N): N 118.693 118.693 120.428 -1.735 RESID 69 (N): HA 4.769 4.769 4.779 -0.010 RESID 69 (N): C 172.672 172.672 173.835 -1.163 RESID 69 (N): CA 50.211 50.211 53.030 -2.819 RESID 69 (N): CB 36.333 36.333 39.494 -3.161 RESID 69 (N): H 8.276 8.276 8.303 -0.027 RESID 70 (S): N 116.155 116.155 115.625 0.530 RESID 70 (S): HA 4.431 4.431 4.754 -0.323 RESID 70 (S): C 172.217 172.217 174.524 -2.307 RESID 70 (S): CA 56.233 56.233 57.726 -1.493 RESID 70 (S): CB 61.116 61.116 64.878 -3.762 RESID 70 (S): H 8.280 8.280 7.810 0.470 RESID 71 (R): N 121.725 121.725 121.729 -0.004 RESID 71 (R): HA 4.314 4.314 4.429 -0.115 RESID 71 (R): CA 53.637 53.637 56.188 -2.551 RESID 71 (R): CB 27.639 27.639 30.512 -2.873 RESID 71 (R): H 8.374 8.374 8.702 -0.328 RESID 72 (Q): N 120.077 120.077 118.417 1.660 RESID 72 (Q): HA 4.484 4.484 4.759 -0.275 RESID 72 (Q): C 172.511 172.511 174.998 -2.487 RESID 72 (Q): CA 52.943 52.943 54.610 -1.667 RESID 72 (Q): CB 28.004 28.004 30.433 -2.429 RESID 72 (Q): H 7.830 7.830 7.587 0.243 RESID 73 (T): N 120.260 120.260 113.165 7.095 RESID 73 (T): HA 4.397 4.397 4.367 0.030 RESID 73 (T): C 170.462 170.462 172.567 -2.105 RESID 73 (T): CA 59.792 59.792 60.758 -0.966 RESID 73 (T): CB 67.064 67.064 70.262 -3.198 RESID 73 (T): H 8.737 8.737 7.933 0.804 RESID 74 (V): N 123.902 123.902 121.161 2.741 RESID 74 (V): HA 5.110 5.110 4.118 0.992 RESID 74 (V): C 171.930 171.930 173.537 -1.607 RESID 74 (V): CA 57.518 57.518 61.120 -3.602 RESID 74 (V): CB 31.688 31.688 34.206 -2.518 RESID 74 (V): H 7.921 7.921 8.132 -0.211 RESID 75 (W): N 127.148 127.148 128.351 -1.203 RESID 75 (W): HA 4.999 4.999 5.086 -0.087 RESID 75 (W): C 172.241 172.241 173.820 -1.579 RESID 75 (W): CA 52.870 52.870 55.001 -2.131 RESID 75 (W): CB 30.682 30.682 32.422 -1.740 RESID 75 (W): H 9.143 9.143 8.941 0.202 RESID 76 (R): N 121.619 121.619 119.013 2.606 RESID 76 (R): HA 4.750 4.750 4.615 0.135 RESID 76 (R): CA 53.132 53.132 55.576 -2.444 RESID 76 (R): CB 29.524 29.524 32.335 -2.811 RESID 76 (R): H 8.860 8.860 8.714 0.146 RESID 77 (G): N 110.567 110.567 110.031 0.536 RESID 77 (G): C 168.772 168.772 172.117 -3.345 RESID 77 (G): CA 43.608 43.608 43.587 0.021 RESID 77 (G): H 8.122 8.122 7.938 0.184 RESID 78 (Y): N 116.722 116.722 116.987 -0.265 RESID 78 (Y): HA 5.562 5.562 4.836 0.726 RESID 78 (Y): CA 53.865 53.865 56.864 -2.999 RESID 78 (Y): CB 39.626 39.626 42.635 -3.009 RESID 78 (Y): H 8.867 8.867 8.167 0.700 RESID 79 (L): N 120.628 120.628 118.267 2.361 RESID 79 (L): HA 5.577 5.577 4.841 0.736 RESID 79 (L): C 174.574 174.574 175.758 -1.184 RESID 79 (L): CA 50.530 50.530 53.949 -3.418 RESID 79 (L): CB 42.181 42.181 46.341 -4.160 RESID 79 (L): H 8.853 8.853 8.534 0.319 RESID 80 (T): N 116.583 116.583 113.088 3.495 RESID 80 (T): HA 5.573 5.573 4.688 0.885 RESID 80 (T): C 169.369 169.369 173.953 -4.584 RESID 80 (T): CA 56.194 56.194 60.666 -4.472 RESID 80 (T): CB 68.561 68.561 70.351 -1.790 RESID 80 (T): H 9.725 9.725 8.889 0.836 RESID 81 (T): N 113.045 113.045 114.407 -1.362 RESID 81 (T): HA 4.479 4.479 4.668 -0.189 RESID 81 (T): C 173.143 173.143 173.619 -0.476 RESID 81 (T): CA 58.641 58.641 61.357 -2.716 RESID 81 (T): CB 67.617 67.617 69.582 -1.965 RESID 81 (T): H 7.320 7.320 8.471 -1.151 RESID 82 (D): N 125.143 125.143 124.541 0.602 RESID 82 (D): HA 4.443 4.443 4.872 -0.429 RESID 82 (D): CA 51.987 51.987 54.520 -2.533 RESID 82 (D): CB 39.157 39.157 42.623 -3.466 RESID 82 (D): H 8.314 8.314 7.982 0.332 RESID 83 (K): N 119.224 119.224 125.941 -6.717 RESID 83 (K): HA 3.693 3.693 4.109 -0.416 RESID 83 (K): C 174.124 174.124 176.083 -1.959 RESID 83 (K): CA 52.998 52.998 56.697 -3.700 RESID 83 (K): CB 30.318 30.318 30.713 -0.395 RESID 83 (K): H 7.810 7.810 8.993 -1.183 RESID 84 (E): N 119.676 119.676 121.104 -1.428 RESID 84 (E): HA 4.130 4.130 4.418 -0.288 RESID 84 (E): C 173.418 173.418 175.388 -1.970 RESID 84 (E): CA 54.334 54.334 56.437 -2.103 RESID 84 (E): CB 27.270 27.270 30.911 -3.641 RESID 84 (E): H 8.167 8.167 8.251 -0.084 RESID 85 (V): N 118.088 118.088 121.495 -3.407 RESID 85 (V): HA 4.362 4.362 4.432 -0.070 RESID 85 (V): CA 56.822 56.822 58.909 -2.087 RESID 85 (V): CB 30.761 30.761 34.580 -3.819 RESID 85 (V): H 6.917 6.917 7.709 -0.792 RESID 87 (G): N 107.536 107.536 111.250 -3.714 RESID 87 (G): C 172.179 172.179 174.315 -2.136 RESID 87 (G): CA 43.267 43.267 45.029 -1.762 RESID 87 (G): H 8.391 8.391 8.195 0.196 RESID 88 (L): N 118.801 118.801 122.843 -4.042 RESID 88 (L): HA 4.438 4.438 4.139 0.299 RESID 88 (L): CA 52.462 52.462 56.161 -3.699 RESID 88 (L): CB 40.821 40.821 42.182 -1.361 RESID 88 (L): H 7.177 7.177 7.541 -0.364 RESID 89 (V): N 121.225 121.225 120.853 0.372 RESID 89 (V): HA 4.329 4.329 4.341 -0.012 RESID 89 (V): CA 58.514 58.514 59.955 -1.441 RESID 89 (V): CB 31.884 31.884 34.713 -2.829 RESID 89 (V): H 8.753 8.753 8.017 0.736 RESID 90 (L): N 129.266 129.266 123.763 5.503 RESID 90 (L): HA 4.055 4.055 4.392 -0.337 RESID 90 (L): C 171.746 171.746 176.883 -5.137 RESID 90 (L): CA 53.465 53.465 54.994 -1.529 RESID 90 (L): CB 40.119 40.119 42.494 -2.375 RESID 90 (L): H 8.620 8.620 8.409 0.211 RESID 91 (M): N 126.101 126.101 120.931 5.170 RESID 91 (M): HA 4.816 4.816 4.562 0.254 RESID 91 (M): CA 50.407 50.407 54.980 -4.574 RESID 91 (M): CB 28.765 28.765 33.614 -4.849 RESID 91 (M): H 8.290 8.290 8.236 0.054 RESID 92 (Q): N 122.413 122.413 118.455 3.958 RESID 92 (Q): HA 3.929 3.929 4.377 -0.448 RESID 92 (Q): C 172.421 172.421 174.355 -1.934 RESID 92 (Q): CA 55.740 55.740 56.294 -0.554 RESID 92 (Q): CB 26.456 26.456 29.945 -3.489 RESID 92 (Q): H 8.730 8.730 8.443 0.287 RESID 93 (D): N 112.856 112.856 115.150 -2.294 RESID 93 (D): HA 4.479 4.479 4.471 0.008 RESID 93 (D): CA 51.111 51.111 53.719 -2.608 RESID 93 (D): CB 38.499 38.499 40.596 -2.097 RESID 93 (D): H 8.557 8.557 8.110 0.447 RESID 94 (L): N 117.181 117.181 120.369 -3.188 RESID 94 (L): HA 5.355 5.355 4.781 0.574 RESID 94 (L): CA 49.765 49.765 53.592 -3.827 RESID 94 (L): CB 44.663 44.663 45.310 -0.647 RESID 94 (L): H 7.141 7.141 7.364 -0.223 RESID 95 (A): N 117.634 117.634 121.123 -3.489 RESID 95 (A): HA 4.536 4.536 4.635 -0.099 RESID 95 (A): C 171.930 171.930 175.143 -3.213 RESID 95 (A): CA 48.787 48.787 51.880 -3.094 RESID 95 (A): CB 20.585 20.585 20.918 -0.333 RESID 95 (A): H 8.338 8.338 7.586 0.752 RESID 96 (F): N 117.026 117.026 124.514 -7.488 RESID 96 (F): HA 5.582 5.582 5.281 0.301 RESID 96 (F): C 172.303 172.303 174.736 -2.433 RESID 96 (F): CA 54.620 54.620 56.287 -1.667 RESID 96 (F): CB 39.480 39.480 39.478 0.002 RESID 96 (F): H 9.148 9.148 8.281 0.867 RESID 97 (L): N 125.544 125.544 127.054 -1.510 RESID 97 (L): HA 5.507 5.507 4.601 0.906 RESID 97 (L): C 172.103 172.103 174.761 -2.658 RESID 97 (L): CA 50.340 50.340 54.087 -3.747 RESID 97 (L): CB 44.055 44.055 43.424 0.631 RESID 97 (L): H 9.727 9.727 8.027 1.700 RESID 98 (S): N 119.966 119.966 119.755 0.211 RESID 98 (S): HA 5.017 5.017 4.156 0.861 RESID 98 (S): CA 54.697 54.697 55.995 -1.298 RESID 98 (S): CB 63.504 63.504 65.740 -2.236 RESID 98 (S): H 9.377 9.377 7.990 1.387 RESID 99 (G): N 106.873 106.873 108.520 -1.647 RESID 99 (G): CA 42.725 42.725 45.349 -2.624 RESID 99 (G): H 8.611 8.611 8.277 0.334 RESID 100 (F): N 113.203 113.203 118.884 -5.681 RESID 100 (F): HA 4.573 4.573 4.802 -0.229 RESID 100 (F): CA 49.925 49.925 53.884 -3.959 RESID 100 (F): CB 34.871 34.871 37.550 -2.679 RESID 100 (F): H 6.247 6.247 7.064 -0.818 RESID 101 (P): HA 4.668 4.668 4.758 -0.090 RESID 101 (P): CA 60.482 60.482 61.882 -1.400 RESID 101 (P): CB 29.545 29.545 30.877 -1.332 RESID 102 (P): HA 4.800 4.800 4.592 0.208 RESID 102 (P): C 173.889 173.889 177.136 -3.247 RESID 102 (P): CA 61.121 61.121 63.863 -2.742 RESID 102 (P): CB 28.396 28.396 32.296 -3.900 RESID 103 (T): N 107.723 107.723 115.568 -7.845 RESID 103 (T): HA 4.032 4.032 4.255 -0.223 RESID 103 (T): CA 59.347 59.347 61.984 -2.637 RESID 103 (T): CB 65.694 65.694 66.842 -1.148 RESID 103 (T): H 7.083 7.083 7.976 -0.893 RESID 104 (F): N 120.962 120.962 120.655 0.307 RESID 104 (F): HA 4.450 4.450 4.897 -0.447 RESID 104 (F): CA 55.302 55.302 56.592 -1.290 RESID 104 (F): CB 36.013 36.013 39.889 -3.876 RESID 104 (F): H 7.658 7.658 8.019 -0.361 RESID 105 (K): N 121.498 121.498 121.718 -0.220 RESID 105 (K): HA 4.469 4.469 4.373 0.096 RESID 105 (K): C 172.995 172.995 175.789 -2.794 RESID 105 (K): CA 53.096 53.096 56.367 -3.271 RESID 105 (K): CB 32.327 32.327 31.659 0.668 RESID 105 (K): H 8.578 8.578 8.502 0.076 RESID 106 (E): N 116.935 116.935 118.930 -1.995 RESID 106 (E): HA 4.870 4.870 4.387 0.483 RESID 106 (E): CA 51.743 51.743 55.965 -4.222 RESID 106 (E): CB 30.364 30.364 32.644 -2.280 RESID 106 (E): H 7.630 7.630 7.544 0.086 RESID 107 (T): N 119.621 119.621 117.512 2.109 RESID 107 (T): HA 4.079 4.079 3.895 0.184 RESID 107 (T): CA 65.559 65.559 65.243 0.316 RESID 107 (T): CB 64.256 64.256 69.019 -4.763 RESID 107 (T): H 8.999 8.999 8.491 0.508 RESID 108 (N): N 118.158 118.158 117.572 0.586 RESID 108 (N): HA 4.325 4.325 4.574 -0.249 RESID 108 (N): C 174.526 174.526 176.405 -1.879 RESID 108 (N): CA 53.805 53.805 55.343 -1.538 RESID 108 (N): CB 35.373 35.373 38.156 -2.783 RESID 108 (N): H 8.955 8.955 8.465 0.490 RESID 109 (Q): N 117.945 117.945 119.948 -2.003 RESID 109 (Q): HA 4.061 4.061 4.134 -0.073 RESID 109 (Q): C 175.146 175.146 178.326 -3.180 RESID 109 (Q): CA 55.349 55.349 58.839 -3.490 RESID 109 (Q): CB 26.637 26.637 29.206 -2.569 RESID 109 (Q): H 7.373 7.373 7.256 0.117 RESID 110 (L): N 117.444 117.444 117.151 0.293 RESID 110 (L): HA 3.638 3.638 4.071 -0.433 RESID 110 (L): C 174.946 174.946 178.780 -3.834 RESID 110 (L): CA 54.047 54.047 57.081 -3.034 RESID 110 (L): CB 39.059 39.059 40.920 -1.861 RESID 110 (L): H 6.911 6.911 7.705 -0.794 RESID 111 (K): N 117.394 117.394 119.266 -1.872 RESID 111 (K): HA 3.486 3.486 3.908 -0.422 RESID 111 (K): CA 57.653 57.653 59.121 -1.468 RESID 111 (K): CB 30.445 30.445 32.400 -1.955 RESID 111 (K): H 8.114 8.114 7.646 0.468 RESID 112 (T): N 107.342 107.342 110.715 -3.373 RESID 112 (T): HA 4.087 4.087 4.516 -0.429 RESID 112 (T): C 172.243 172.243 174.094 -1.851 RESID 112 (T): CA 61.479 61.479 61.780 -0.301 RESID 112 (T): CB 66.694 66.694 68.880 -2.186 RESID 112 (T): H 7.261 7.261 7.538 -0.277 RESID 113 (K): N 118.725 118.725 121.308 -2.583 RESID 113 (K): HA 4.470 4.470 4.528 -0.058 RESID 113 (K): C 173.361 173.361 175.624 -2.263 RESID 113 (K): CA 51.574 51.574 55.685 -4.111 RESID 113 (K): CB 30.634 30.634 33.727 -3.093 RESID 113 (K): H 7.190 7.190 7.834 -0.644 RESID 114 (L): N 119.469 119.469 122.361 -2.892 RESID 114 (L): HA 4.140 4.140 4.211 -0.071 RESID 114 (L): CA 50.674 50.674 53.319 -2.645 RESID 114 (L): CB 39.043 39.043 40.890 -1.847 RESID 114 (L): H 7.116 7.116 7.958 -0.842 RESID 115 (P): HA 4.572 4.572 4.552 0.020 RESID 115 (P): C 175.325 175.325 177.890 -2.565 RESID 115 (P): CA 60.048 60.048 61.866 -1.818 RESID 115 (P): CB 29.583 29.583 32.809 -3.226 RESID 116 (E): N 125.753 125.753 123.164 2.589 RESID 116 (E): HA 4.115 4.115 3.907 0.208 RESID 116 (E): CA 56.958 56.958 60.144 -3.186 RESID 116 (E): CB 26.981 26.981 29.614 -2.633 RESID 116 (E): H 9.130 9.130 9.105 0.025 RESID 117 (N): N 115.318 115.318 116.270 -0.952 RESID 117 (N): HA 4.375 4.375 4.479 -0.104 RESID 117 (N): C 172.675 172.675 176.442 -3.767 RESID 117 (N): CA 52.663 52.663 55.292 -2.629 RESID 117 (N): CB 34.637 34.637 38.216 -3.579 RESID 117 (N): H 8.767 8.767 8.670 0.097 RESID 118 (L): N 117.316 117.316 118.633 -1.317 RESID 118 (L): HA 4.347 4.347 4.598 -0.251 RESID 118 (L): CA 53.577 53.577 54.122 -0.545 RESID 118 (L): CB 41.273 41.273 41.931 -0.658 RESID 118 (L): H 7.445 7.445 7.486 -0.041 RESID 119 (S): N 113.505 113.505 113.728 -0.223 RESID 119 (S): HA 3.871 3.871 4.559 -0.688 RESID 119 (S): C 172.947 172.947 175.482 -2.535 RESID 119 (S): CA 58.516 58.516 58.294 0.222 RESID 119 (S): CB 60.179 60.179 64.243 -4.064 RESID 119 (S): H 8.545 8.545 7.827 0.718 RESID 120 (S): N 111.486 111.486 118.002 -6.516 RESID 120 (S): HA 4.345 4.345 4.255 0.090 RESID 120 (S): CA 57.020 57.020 60.955 -3.935 RESID 120 (S): CB 60.870 60.870 63.426 -2.557 RESID 120 (S): H 7.889 7.889 8.367 -0.478 RESID 121 (K): N 118.294 118.294 117.297 0.997 RESID 121 (K): HA 4.615 4.615 4.600 0.015 RESID 121 (K): C 173.510 173.510 175.170 -1.660 RESID 121 (K): CA 54.200 54.200 55.310 -1.110 RESID 121 (K): CB 33.891 33.891 33.812 0.079 RESID 121 (K): H 7.632 7.632 8.361 -0.729 RESID 122 (V): N 110.300 110.300 116.032 -5.732 RESID 122 (V): HA 5.213 5.213 4.426 0.787 RESID 122 (V): CA 55.452 55.452 60.418 -4.966 RESID 122 (V): CB 33.601 33.601 32.450 1.151 RESID 122 (V): H 7.308 7.308 7.459 -0.151 RESID 123 (K): N 119.285 119.285 120.738 -1.453 RESID 123 (K): HA 4.556 4.556 4.556 -0.000 RESID 123 (K): C 173.165 173.165 174.939 -1.774 RESID 123 (K): CA 51.695 51.695 53.616 -1.921 RESID 123 (K): CB 32.894 32.894 36.045 -3.151 RESID 123 (K): H 8.740 8.740 8.400 0.340 RESID 124 (L): N 126.921 126.921 125.284 1.637 RESID 124 (L): HA 4.127 4.127 4.434 -0.307 RESID 124 (L): C 172.462 172.462 177.019 -4.557 RESID 124 (L): CA 52.549 52.549 56.007 -3.458 RESID 124 (L): CB 39.328 39.328 42.839 -3.511 RESID 124 (L): H 9.050 9.050 8.748 0.302 RESID 125 (L): N 126.099 126.099 117.421 8.678 RESID 125 (L): HA 4.317 4.317 4.643 -0.326 RESID 125 (L): C 173.981 173.981 175.725 -1.744 RESID 125 (L): CA 53.464 53.464 54.859 -1.395 RESID 125 (L): CB 39.649 39.649 42.269 -2.620 RESID 125 (L): H 8.681 8.681 8.432 0.249 RESID 126 (Q): N 113.030 113.030 117.799 -4.769 RESID 126 (Q): HA 4.371 4.371 4.650 -0.279 RESID 126 (Q): CA 52.134 52.134 54.512 -2.378 RESID 126 (Q): CB 31.027 31.027 33.207 -2.180 RESID 126 (Q): H 7.044 7.044 7.449 -0.405 RESID 127 (L): N 126.206 126.206 121.096 5.110 RESID 127 (L): HA 4.475 4.475 4.712 -0.237 RESID 127 (L): CA 52.003 52.003 53.132 -1.129 RESID 127 (L): CB 42.676 42.676 45.974 -3.298 RESID 127 (L): H 8.423 8.423 8.464 -0.041 RESID 128 (Y): N 127.886 127.886 120.158 7.728 RESID 128 (Y): HA 4.921 4.921 4.546 0.375 RESID 128 (Y): CA 54.184 54.184 58.421 -4.237 RESID 128 (Y): CB 34.272 34.272 38.712 -4.440 RESID 128 (Y): H 9.060 9.060 8.095 0.965 RESID 129 (S): N 120.191 120.191 119.807 0.384 RESID 129 (S): HA 4.039 4.039 4.596 -0.557 RESID 129 (S): CA 52.327 52.327 58.352 -6.025 RESID 129 (S): CB 60.236 60.236 64.205 -3.969 RESID 129 (S): H 8.673 8.673 8.912 -0.239 RESID 130 (E): N 121.619 121.619 120.567 1.052 RESID 130 (E): HA 4.197 4.197 4.526 -0.329 RESID 130 (E): C 174.506 174.506 175.647 -1.141 RESID 130 (E): CA 56.326 56.326 56.411 -0.085 RESID 130 (E): CB 26.352 26.352 30.596 -4.245 RESID 130 (E): H 9.215 9.215 8.510 0.705 RESID 131 (A): N 119.654 119.654 123.380 -3.726 RESID 131 (A): HA 4.445 4.445 4.418 0.027 RESID 131 (A): C 173.627 173.627 176.592 -2.965 RESID 131 (A): CA 48.899 48.899 52.484 -3.586 RESID 131 (A): CB 17.914 17.914 19.428 -1.514 RESID 131 (A): H 7.482 7.482 8.027 -0.545 RESID 132 (S): N 112.146 112.146 112.772 -0.626 RESID 132 (S): HA 3.798 3.798 3.787 0.011 RESID 132 (S): C 170.185 170.185 172.585 -2.400 RESID 132 (S): CA 56.274 56.274 58.074 -1.800 RESID 132 (S): CB 58.940 58.940 63.976 -5.036 RESID 132 (S): H 7.971 7.971 8.333 -0.362 RESID 133 (V): N 113.757 113.757 120.027 -6.270 RESID 133 (V): HA 5.276 5.276 4.873 0.403 RESID 133 (V): C 171.163 171.163 173.578 -2.415 RESID 133 (V): CA 56.800 56.800 59.503 -2.703 RESID 133 (V): CB 34.311 34.311 35.772 -1.461 RESID 133 (V): H 7.553 7.553 7.879 -0.326 RESID 134 (A): N 125.522 125.522 127.989 -2.467 RESID 134 (A): HA 5.484 5.484 4.870 0.614 RESID 134 (A): CA 47.415 47.415 50.405 -2.990 RESID 134 (A): CB 20.194 20.194 21.438 -1.244 RESID 134 (A): H 9.717 9.717 9.172 0.545 RESID 135 (L): N 124.257 124.257 124.127 0.130 RESID 135 (L): HA 4.671 4.671 4.660 0.011 RESID 135 (L): CA 63.200 63.200 53.767 9.433 RESID 135 (L): CB 42.726 42.726 43.217 -0.490 RESID 135 (L): H 8.939 8.939 8.443 0.496 RESID 136 (L): N 125.422 125.422 126.537 -1.115 RESID 136 (L): HA 4.979 4.979 4.875 0.104 RESID 136 (L): C 171.568 171.568 175.163 -3.595 RESID 136 (L): CA 49.953 49.953 53.483 -3.530 RESID 136 (L): CB 42.798 42.798 45.590 -2.792 RESID 136 (L): H 9.236 9.236 7.917 1.319 RESID 137 (K): N 120.142 120.142 124.977 -4.835 RESID 137 (K): HA 5.012 5.012 4.867 0.145 RESID 137 (K): CA 51.398 51.398 54.317 -2.919 RESID 137 (K): CB 33.145 33.145 34.635 -1.490 RESID 137 (K): H 8.807 8.807 8.843 -0.036 RESID 138 (L): N 128.557 128.557 124.626 3.931 RESID 138 (L): HA 4.273 4.273 4.595 -0.322 RESID 138 (L): C 173.512 173.512 175.935 -2.423 RESID 138 (L): CA 52.289 52.289 54.117 -1.828 RESID 138 (L): CB 39.208 39.208 42.944 -3.736 RESID 138 (L): H 8.717 8.717 7.978 0.739 RESID 139 (N): N 122.417 122.417 117.082 5.335 RESID 139 (N): HA 4.332 4.332 4.680 -0.348 RESID 139 (N): C 173.325 173.325 174.478 -1.153 RESID 139 (N): CA 52.778 52.778 53.712 -0.934 RESID 139 (N): CB 34.957 34.957 39.453 -4.496 RESID 139 (N): H 8.156 8.156 8.565 -0.409 RESID 140 (N): N 117.053 117.053 119.369 -2.316 RESID 140 (N): HA 5.035 5.035 5.232 -0.197 RESID 140 (N): CA 47.711 47.711 50.032 -2.321 RESID 140 (N): CB 37.855 37.855 39.111 -1.256 RESID 140 (N): H 9.065 9.065 8.207 0.858 RESID 141 (P): HA 4.204 4.204 4.434 -0.230 RESID 141 (P): CA 62.720 62.720 63.984 -1.264 RESID 141 (P): CB 28.283 28.283 32.130 -3.847 RESID 142 (K): N 116.432 116.432 119.371 -2.939 RESID 142 (K): HA 4.207 4.207 4.095 0.112 RESID 142 (K): C 175.296 175.296 177.373 -2.077 RESID 142 (K): CA 55.710 55.710 59.020 -3.310 RESID 142 (K): CB 29.504 29.504 32.282 -2.778 RESID 142 (K): H 8.096 8.096 8.363 -0.267 RESID 143 (D): N 118.624 118.624 115.820 2.804 RESID 143 (D): HA 4.578 4.578 4.719 -0.141 RESID 143 (D): CA 53.559 53.559 54.782 -1.223 RESID 143 (D): CB 38.271 38.271 41.346 -3.075 RESID 143 (D): H 8.263 8.263 7.771 0.492 RESID 144 (F): N 120.181 120.181 123.279 -3.098 RESID 144 (F): HA 3.794 3.794 3.965 -0.171 RESID 144 (F): CA 60.081 60.081 62.143 -2.062 RESID 144 (F): CB 36.538 36.538 39.221 -2.683 RESID 144 (F): H 7.802 7.802 7.480 0.322 RESID 145 (Q): N 116.568 116.568 116.985 -0.417 RESID 145 (Q): HA 3.996 3.996 3.831 0.165 RESID 145 (Q): C 175.416 175.416 177.975 -2.559 RESID 145 (Q): CA 56.261 56.261 58.907 -2.646 RESID 145 (Q): CB 25.574 25.574 28.608 -3.034 RESID 145 (Q): H 8.160 8.160 8.223 -0.063 RESID 146 (E): N 118.425 118.425 120.759 -2.334 RESID 146 (E): HA 4.079 4.079 4.071 0.008 RESID 146 (E): C 176.044 176.044 177.884 -1.840 RESID 146 (E): CA 55.748 55.748 58.540 -2.792 RESID 146 (E): CB 27.020 27.020 29.305 -2.285 RESID 146 (E): H 7.687 7.687 7.541 0.146 RESID 147 (L): N 119.274 119.274 118.370 0.904 RESID 147 (L): HA 3.974 3.974 3.993 -0.019 RESID 147 (L): CA 54.492 54.492 57.052 -2.560 RESID 147 (L): CB 39.483 39.483 42.079 -2.596 RESID 147 (L): H 7.906 7.906 8.024 -0.118 RESID 148 (N): N 115.796 115.796 115.665 0.131 RESID 148 (N): HA 4.416 4.416 4.315 0.101 RESID 148 (N): CA 51.937 51.937 55.434 -3.497 RESID 148 (N): CB 37.015 37.015 38.595 -1.580 RESID 148 (N): H 7.831 7.831 7.836 -0.005 RESID 149 (K): N 118.676 118.676 119.077 -0.401 RESID 149 (K): HA 4.213 4.213 4.313 -0.100 RESID 149 (K): CA 54.505 54.505 55.629 -1.124 RESID 149 (K): CB 30.369 30.369 31.096 -0.727 RESID 149 (K): H 7.563 7.563 7.617 -0.054 RESID 150 (Q): N 119.042 119.042 119.365 -0.323 RESID 150 (Q): HA 4.244 4.244 4.417 -0.173 RESID 150 (Q): CA 53.800 53.800 55.045 -1.246 RESID 150 (Q): CB 26.378 26.378 29.869 -3.491 RESID 150 (Q): H 7.916 7.916 7.609 0.307 RESID 151 (T): N 113.584 113.584 110.019 3.565 RESID 151 (T): HA 4.249 4.249 4.645 -0.396 RESID 151 (T): CA 60.157 60.157 60.359 -0.202 RESID 151 (T): CB 66.718 66.718 71.060 -4.342 RESID 151 (T): H 8.035 8.035 7.808 0.227 RESID 152 (K): N 121.773 121.773 121.475 0.298 RESID 152 (K): HA 4.262 4.262 4.370 -0.108 RESID 152 (K): C 174.612 174.612 175.851 -1.239 RESID 152 (K): CA 54.295 54.295 56.510 -2.215 RESID 152 (K): CB 30.028 30.028 30.926 -0.898 RESID 152 (K): H 8.072 8.072 8.536 -0.464 RESID 153 (K): N 119.573 119.573 117.225 2.348 RESID 153 (K): HA 4.217 4.217 4.513 -0.296 RESID 153 (K): C 173.729 173.729 176.358 -2.629 RESID 153 (K): CA 54.498 54.498 54.335 0.163 RESID 153 (K): CB 29.906 29.906 34.603 -4.697 RESID 153 (K): H 8.035 8.035 7.966 0.069 RESID 154 (N): N 116.954 116.954 116.416 0.538 RESID 154 (N): HA 4.769 4.769 4.379 0.390 RESID 154 (N): CA 51.500 51.500 55.268 -3.768 RESID 154 (N): CB 36.417 36.417 37.855 -1.438 RESID 154 (N): H 8.115 8.115 8.682 -0.567 RESID 155 (M): N 121.588 121.588 122.426 -0.838 RESID 155 (M): HA 4.728 4.728 4.499 0.229 RESID 155 (M): C 171.622 171.622 175.108 -3.486 RESID 155 (M): CA 52.041 52.041 56.331 -4.290 RESID 155 (M): CB 31.515 31.515 33.194 -1.679 RESID 155 (M): H 8.247 8.247 8.001 0.246 RESID 156 (T): N 112.525 112.525 113.918 -1.393 RESID 156 (T): HA 5.246 5.246 5.216 0.030 RESID 156 (T): C 171.869 171.869 173.101 -1.232 RESID 156 (T): CA 57.090 57.090 61.060 -3.970 RESID 156 (T): CB 70.166 70.166 71.935 -1.769 RESID 156 (T): H 7.868 7.868 8.373 -0.505 RESID 157 (I): N 118.302 118.302 119.437 -1.135 RESID 157 (I): HA 4.239 4.239 4.466 -0.227 RESID 157 (I): C 172.628 172.628 175.200 -2.572 RESID 157 (I): CA 59.052 59.052 60.920 -1.868 RESID 157 (I): CB 39.243 39.243 42.206 -2.963 RESID 157 (I): H 8.386 8.386 8.696 -0.310 RESID 158 (D): N 128.218 128.218 127.320 0.898 RESID 158 (D): HA 4.337 4.337 4.343 -0.006 RESID 158 (D): C 173.321 173.321 176.330 -3.009 RESID 158 (D): CA 52.762 52.762 55.605 -2.843 RESID 158 (D): CB 37.115 37.115 40.468 -3.353 RESID 158 (D): H 9.300 9.300 9.214 0.086 RESID 159 (G): N 102.560 102.560 103.182 -0.622 RESID 159 (G): CA 42.883 42.883 44.925 -2.042 RESID 159 (G): H 8.469 8.469 8.170 0.299 RESID 160 (K): N 121.770 121.770 123.182 -1.412 RESID 160 (K): HA 4.566 4.566 4.598 -0.032 RESID 160 (K): C 172.868 172.868 175.973 -3.105 RESID 160 (K): CA 52.688 52.688 54.886 -2.198 RESID 160 (K): CB 30.130 30.130 33.407 -3.277 RESID 160 (K): H 8.034 8.034 8.101 -0.067 RESID 161 (E): N 123.150 123.150 123.645 -0.495 RESID 161 (E): HA 4.266 4.266 4.775 -0.509 RESID 161 (E): C 173.610 173.610 175.942 -2.332 RESID 161 (E): CA 54.388 54.388 56.141 -1.752 RESID 161 (E): CB 28.018 28.018 30.541 -2.523 RESID 161 (E): H 8.551 8.551 8.669 -0.118 RESID 162 (L): N 123.255 123.255 117.095 6.160 RESID 162 (L): HA 4.939 4.939 4.788 0.151 RESID 162 (L): C 173.609 173.609 174.679 -1.070 RESID 162 (L): CA 50.918 50.918 54.095 -3.177 RESID 162 (L): CB 41.030 41.030 44.863 -3.833 RESID 162 (L): H 8.332 8.332 7.862 0.470 RESID 163 (T): N 115.587 115.587 112.552 3.035 RESID 163 (T): HA 4.536 4.536 4.784 -0.248 RESID 163 (T): C 170.428 170.428 173.675 -3.247 RESID 163 (T): CA 59.334 59.334 61.203 -1.869 RESID 163 (T): CB 68.883 68.883 72.044 -3.161 RESID 163 (T): H 8.541 8.541 7.785 0.756 RESID 164 (I): N 127.058 127.058 124.379 2.679 RESID 164 (I): HA 5.164 5.164 4.217 0.947 RESID 164 (I): CA 56.814 56.814 61.262 -4.448 RESID 164 (I): CB 37.130 37.130 39.477 -2.347 RESID 164 (I): H 8.871 8.871 8.641 0.230 RESID 165 (S): N 122.727 122.727 120.730 1.997 RESID 165 (S): HA 5.305 5.305 5.010 0.295 RESID 165 (S): CA 53.505 53.505 56.130 -2.625 RESID 165 (S): CB 61.937 61.937 64.332 -2.395 RESID 165 (S): H 9.327 9.327 8.864 0.463 RESID 166 (P): HA 4.320 4.320 4.502 -0.182 RESID 166 (P): C 170.973 170.973 175.030 -4.057 RESID 166 (P): CA 60.363 60.363 62.662 -2.299 RESID 166 (P): CB 29.866 29.866 32.746 -2.881 RESID 167 (A): N 120.909 120.909 124.269 -3.360 RESID 167 (A): HA 4.809 4.809 4.660 0.149 RESID 167 (A): CA 47.629 47.629 50.655 -3.026 RESID 167 (A): CB 20.021 20.021 21.011 -0.990 RESID 167 (A): H 8.258 8.258 8.121 0.137 RESID 168 (Y): N 117.928 117.928 120.853 -2.925 RESID 168 (Y): HA 5.123 5.123 5.101 0.022 RESID 168 (Y): C 171.450 171.450 175.060 -3.610 RESID 168 (Y): CA 53.412 53.412 55.467 -2.055 RESID 168 (Y): CB 40.023 40.023 41.151 -1.128 RESID 168 (Y): H 8.300 8.300 8.165 0.135 RESID 169 (L): N 123.466 123.466 121.708 1.758 RESID 169 (L): HA 5.030 5.030 4.605 0.425 RESID 169 (L): C 172.024 172.024 174.657 -2.633 RESID 169 (L): CA 51.286 51.286 53.848 -2.562 RESID 169 (L): CB 42.944 42.944 43.785 -0.841 RESID 169 (L): H 9.295 9.295 8.775 0.520 RESID 170 (L): N 126.697 126.697 123.496 3.201 RESID 170 (L): HA 4.618 4.618 4.631 -0.013 RESID 170 (L): CA 50.887 50.887 53.723 -2.836 RESID 170 (L): CB 42.678 42.678 44.394 -1.716 RESID 170 (L): H 8.660 8.660 7.874 0.786 RESID 171 (W): N 124.921 124.921 119.298 5.623 RESID 171 (W): HA 5.088 5.088 5.416 -0.328 RESID 171 (W): C 172.381 172.381 174.290 -1.909 RESID 171 (W): CA 54.029 54.029 54.784 -0.755 RESID 171 (W): CB 28.203 28.203 32.113 -3.910 RESID 171 (W): H 8.373 8.373 8.276 0.097 N HA C CA CB H RESID 6 (L): -3.298 0.135 -3.538 -3.051 -2.174 -0.086 RESID 7 (V): 0.396 0.551 -1.991 -3.925 -1.732 0.887 RESID 8 (L): 1.243 0.492 -3.981 -1.480 -2.121 1.300 RESID 9 (D): 0.647 0.002 ----- -3.258 0.679 0.280 RESID 10 (P): ----- 0.666 -2.583 -1.758 -1.068 ----- RESID 11 (A): -1.727 -0.278 -0.054 -2.563 -2.291 -0.714 RESID 12 (L): -1.804 -0.032 ----- -3.215 -2.807 0.648 RESID 13 (P): ----- -0.180 ----- -1.762 -2.652 ----- RESID 14 (A): 2.205 -0.180 -3.236 -2.142 -2.241 0.164 RESID 15 (N): -5.958 -0.275 -1.353 -2.005 -3.688 -0.057 RESID 16 (I): 1.496 -0.190 ----- -2.394 -5.740 -0.218 RESID 17 (T): 3.258 0.113 -2.556 -2.639 -1.899 0.583 RESID 18 (L): -0.936 -0.103 -1.871 -2.071 -2.354 0.149 RESID 19 (K): -2.136 -0.054 ----- -3.124 -2.578 0.360 RESID 20 (D): -2.401 0.110 -2.294 -3.183 -1.330 -0.264 RESID 21 (L): -0.360 -0.020 ----- -2.486 -2.332 0.439 RESID 23 (S): -4.206 -0.040 ----- -2.894 -2.801 -0.253 RESID 24 (L): 5.346 -0.294 ----- -1.332 -2.242 -0.137 RESID 25 (Y): -2.057 -0.465 ----- -3.134 -1.035 0.449 RESID 26 (P): ----- 0.265 -1.965 -2.411 -2.564 ----- RESID 27 (S): -2.790 0.235 ----- -3.949 -2.433 0.198 RESID 28 (F): 3.530 0.043 ----- -5.219 -5.874 0.418 RESID 29 (H): -1.398 -0.183 -3.427 -1.673 -2.429 -0.548 RESID 30 (S): 1.053 0.202 -2.133 -2.686 -3.335 0.726 RESID 31 (A): 2.081 -0.717 ----- -1.972 -2.831 0.265 RESID 32 (S): -0.943 -0.164 -1.840 -2.593 -2.630 0.522 RESID 33 (D): -1.182 -0.228 -2.585 -2.231 -1.458 -0.122 RESID 34 (I): -1.638 0.452 -2.984 -3.569 -3.251 0.180 RESID 35 (F): 1.331 -0.109 ----- -2.878 -2.918 0.103 RESID 36 (N): -3.002 0.689 ----- -3.574 -2.094 0.015 RESID 37 (V): -4.698 -0.025 -2.440 -3.350 -1.005 0.394 RESID 38 (A): 3.677 0.009 ----- -1.565 -3.699 0.803 RESID 39 (K): 3.089 -0.302 ----- -3.195 -1.860 0.060 RESID 40 (P): ----- -0.360 -1.579 -1.828 -2.786 ----- RESID 41 (K): -1.208 -0.540 ----- -0.488 -3.150 0.362 RESID 42 (N): -5.036 -0.039 ----- -2.992 -3.784 -0.013 RESID 43 (P): ----- -0.044 -3.320 -1.609 -2.893 ----- RESID 44 (S): -0.577 0.010 ----- -2.799 -2.953 -0.786 RESID 45 (T): 1.782 0.135 -3.404 -2.669 -2.620 0.637 RESID 46 (N): 0.788 0.647 -1.298 -2.988 -2.663 -0.047 RESID 47 (V): 0.672 -0.245 -1.251 -1.940 -3.088 0.301 RESID 48 (S): 1.299 0.379 ----- -1.404 -2.411 0.296 RESID 49 (V): 4.623 0.372 -2.745 -1.579 -4.451 0.849 RESID 50 (V): 2.296 -0.063 -2.992 -1.586 -4.053 1.360 RESID 51 (V): 3.100 -0.123 ----- -2.790 -3.381 0.060 RESID 52 (F): -0.057 -0.090 ----- 1.474 -1.642 -0.518 RESID 53 (D): -2.821 -0.049 -2.140 -2.248 -2.810 0.715 RESID 54 (S): -2.532 0.242 ----- -3.863 -0.600 0.020 RESID 55 (T): 2.496 -0.060 -2.728 -2.034 -3.180 0.631 RESID 56 (K): 2.166 0.070 -2.204 -2.603 -2.673 -0.168 RESID 57 (D): 1.289 -0.243 ----- -1.277 -4.596 0.062 RESID 58 (V): -0.506 -0.450 ----- -3.505 -2.748 0.030 RESID 59 (E): 1.274 0.092 ----- -3.342 -2.666 -0.346 RESID 60 (D): 1.862 -0.028 ----- -2.082 -2.825 0.217 RESID 61 (A): 1.469 0.305 -1.906 -1.792 0.271 0.126 RESID 62 (H): 0.226 -0.226 ----- -2.298 -0.673 0.260 RESID 63 (S): -0.753 -0.068 -3.050 -2.053 -2.681 0.262 RESID 64 (G): -2.240 ----- ----- -3.065 ----- 0.152 RESID 65 (L): 2.788 -0.510 ----- -0.222 -2.821 -0.308 RESID 66 (L): 7.150 -0.285 ----- -1.852 -1.406 0.299 RESID 67 (K): 0.684 -0.275 ----- -0.857 -3.794 0.570 RESID 68 (G): -2.601 ----- -2.679 -2.476 ----- -0.578 RESID 69 (N): -1.735 -0.010 -1.163 -2.819 -3.161 -0.027 RESID 70 (S): 0.530 -0.323 -2.307 -1.493 -3.762 0.470 RESID 71 (R): -0.004 -0.115 ----- -2.551 -2.873 -0.328 RESID 72 (Q): 1.660 -0.275 -2.487 -1.667 -2.429 0.243 RESID 73 (T): 7.095 0.030 -2.105 -0.966 -3.198 0.804 RESID 74 (V): 2.741 0.992 -1.607 -3.602 -2.518 -0.211 RESID 75 (W): -1.203 -0.087 -1.579 -2.131 -1.740 0.202 RESID 76 (R): 2.606 0.135 ----- -2.444 -2.811 0.146 RESID 77 (G): 0.536 ----- -3.345 0.021 ----- 0.184 RESID 78 (Y): -0.265 0.726 ----- -2.999 -3.009 0.700 RESID 79 (L): 2.361 0.736 -1.184 -3.418 -4.160 0.319 RESID 80 (T): 3.495 0.885 -4.584 -4.472 -1.790 0.836 RESID 81 (T): -1.362 -0.189 -0.476 -2.716 -1.965 -1.151 RESID 82 (D): 0.602 -0.429 ----- -2.533 -3.466 0.332 RESID 83 (K): -6.717 -0.416 -1.959 -3.700 -0.395 -1.183 RESID 84 (E): -1.428 -0.288 -1.970 -2.103 -3.641 -0.084 RESID 85 (V): -3.407 -0.070 ----- -2.087 -3.819 -0.792 RESID 87 (G): -3.714 ----- -2.136 -1.762 ----- 0.196 RESID 88 (L): -4.042 0.299 ----- -3.699 -1.361 -0.364 RESID 89 (V): 0.372 -0.012 ----- -1.441 -2.829 0.736 RESID 90 (L): 5.503 -0.337 -5.137 -1.529 -2.375 0.211 RESID 91 (M): 5.170 0.254 ----- -4.574 -4.849 0.054 RESID 92 (Q): 3.958 -0.448 -1.934 -0.554 -3.489 0.287 RESID 93 (D): -2.294 0.008 ----- -2.608 -2.097 0.447 RESID 94 (L): -3.188 0.574 ----- -3.827 -0.647 -0.223 RESID 95 (A): -3.489 -0.099 -3.213 -3.094 -0.333 0.752 RESID 96 (F): -7.488 0.301 -2.433 -1.667 0.002 0.867 RESID 97 (L): -1.510 0.906 -2.658 -3.747 0.631 1.700 RESID 98 (S): 0.211 0.861 ----- -1.298 -2.236 1.387 RESID 99 (G): -1.647 ----- ----- -2.624 ----- 0.334 RESID 100 (F): -5.681 -0.229 ----- -3.959 -2.679 -0.818 RESID 101 (P): ----- -0.090 ----- -1.400 -1.332 ----- RESID 102 (P): ----- 0.208 -3.247 -2.742 -3.900 ----- RESID 103 (T): -7.845 -0.223 ----- -2.637 -1.148 -0.893 RESID 104 (F): 0.307 -0.447 ----- -1.290 -3.876 -0.361 RESID 105 (K): -0.220 0.096 -2.794 -3.271 0.668 0.076 RESID 106 (E): -1.995 0.483 ----- -4.222 -2.280 0.086 RESID 107 (T): 2.109 0.184 ----- 0.316 -4.763 0.508 RESID 108 (N): 0.586 -0.249 -1.879 -1.538 -2.783 0.490 RESID 109 (Q): -2.003 -0.073 -3.180 -3.490 -2.569 0.117 RESID 110 (L): 0.293 -0.433 -3.834 -3.034 -1.861 -0.794 RESID 111 (K): -1.872 -0.422 ----- -1.468 -1.955 0.468 RESID 112 (T): -3.373 -0.429 -1.851 -0.301 -2.186 -0.277 RESID 113 (K): -2.583 -0.058 -2.263 -4.111 -3.093 -0.644 RESID 114 (L): -2.892 -0.071 ----- -2.645 -1.847 -0.842 RESID 115 (P): ----- 0.020 -2.565 -1.818 -3.226 ----- RESID 116 (E): 2.589 0.208 ----- -3.186 -2.633 0.025 RESID 117 (N): -0.952 -0.104 -3.767 -2.629 -3.579 0.097 RESID 118 (L): -1.317 -0.251 ----- -0.545 -0.658 -0.041 RESID 119 (S): -0.223 -0.688 -2.535 0.222 -4.064 0.718 RESID 120 (S): -6.516 0.090 ----- -3.935 -2.557 -0.478 RESID 121 (K): 0.997 0.015 -1.660 -1.110 0.079 -0.729 RESID 122 (V): -5.732 0.787 ----- -4.966 1.151 -0.151 RESID 123 (K): -1.453 -0.000 -1.774 -1.921 -3.151 0.340 RESID 124 (L): 1.637 -0.307 -4.557 -3.458 -3.511 0.302 RESID 125 (L): 8.678 -0.326 -1.744 -1.395 -2.620 0.249 RESID 126 (Q): -4.769 -0.279 ----- -2.378 -2.180 -0.405 RESID 127 (L): 5.110 -0.237 ----- -1.129 -3.298 -0.041 RESID 128 (Y): 7.728 0.375 ----- -4.237 -4.440 0.965 RESID 129 (S): 0.384 -0.557 ----- -6.025 -3.969 -0.239 RESID 130 (E): 1.052 -0.329 -1.141 -0.085 -4.245 0.705 RESID 131 (A): -3.726 0.027 -2.965 -3.586 -1.514 -0.545 RESID 132 (S): -0.626 0.011 -2.400 -1.800 -5.036 -0.362 RESID 133 (V): -6.270 0.403 -2.415 -2.703 -1.461 -0.326 RESID 134 (A): -2.467 0.614 ----- -2.990 -1.244 0.545 RESID 135 (L): 0.130 0.011 ----- 9.433 -0.490 0.496 RESID 136 (L): -1.115 0.104 -3.595 -3.530 -2.792 1.319 RESID 137 (K): -4.835 0.145 ----- -2.919 -1.490 -0.036 RESID 138 (L): 3.931 -0.322 -2.423 -1.828 -3.736 0.739 RESID 139 (N): 5.335 -0.348 -1.153 -0.934 -4.496 -0.409 RESID 140 (N): -2.316 -0.197 ----- -2.321 -1.256 0.858 RESID 141 (P): ----- -0.230 ----- -1.264 -3.847 ----- RESID 142 (K): -2.939 0.112 -2.077 -3.310 -2.778 -0.267 RESID 143 (D): 2.804 -0.141 ----- -1.223 -3.075 0.492 RESID 144 (F): -3.098 -0.171 ----- -2.062 -2.683 0.322 RESID 145 (Q): -0.417 0.165 -2.559 -2.646 -3.034 -0.063 RESID 146 (E): -2.334 0.008 -1.840 -2.792 -2.285 0.146 RESID 147 (L): 0.904 -0.019 ----- -2.560 -2.596 -0.118 RESID 148 (N): 0.131 0.101 ----- -3.497 -1.580 -0.005 RESID 149 (K): -0.401 -0.100 ----- -1.124 -0.727 -0.054 RESID 150 (Q): -0.323 -0.173 ----- -1.246 -3.491 0.307 RESID 151 (T): 3.565 -0.396 ----- -0.202 -4.342 0.227 RESID 152 (K): 0.298 -0.108 -1.239 -2.215 -0.898 -0.464 RESID 153 (K): 2.348 -0.296 -2.629 0.163 -4.697 0.069 RESID 154 (N): 0.538 0.390 ----- -3.768 -1.438 -0.567 RESID 155 (M): -0.838 0.229 -3.486 -4.290 -1.679 0.246 RESID 156 (T): -1.393 0.030 -1.232 -3.970 -1.769 -0.505 RESID 157 (I): -1.135 -0.227 -2.572 -1.868 -2.963 -0.310 RESID 158 (D): 0.898 -0.006 -3.009 -2.843 -3.353 0.086 RESID 159 (G): -0.622 ----- ----- -2.042 ----- 0.299 RESID 160 (K): -1.412 -0.032 -3.105 -2.198 -3.277 -0.067 RESID 161 (E): -0.495 -0.509 -2.332 -1.752 -2.523 -0.118 RESID 162 (L): 6.160 0.151 -1.070 -3.177 -3.833 0.470 RESID 163 (T): 3.035 -0.248 -3.247 -1.869 -3.161 0.756 RESID 164 (I): 2.679 0.947 ----- -4.448 -2.347 0.230 RESID 165 (S): 1.997 0.295 ----- -2.625 -2.395 0.463 RESID 166 (P): ----- -0.182 -4.057 -2.299 -2.881 ----- RESID 167 (A): -3.360 0.149 ----- -3.026 -0.990 0.137 RESID 168 (Y): -2.925 0.022 -3.610 -2.055 -1.128 0.135 RESID 169 (L): 1.758 0.425 -2.633 -2.562 -0.841 0.520 RESID 170 (L): 3.201 -0.013 ----- -2.836 -1.716 0.786 RESID 171 (W): 5.623 -0.328 -1.909 -0.755 -3.910 0.097 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 155 Average Difference: 0.125 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 159 Average Difference: 0.003 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 2.616 ppm Count: 87 Average Difference: 2.453 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 2.756 ppm Count: 165 Average Difference: 2.331 +/- 1.476 ppm DATA CS_STAT_INFO CB RMS: 2.807 ppm Count: 159 Average Difference: 2.513 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 155 Average Difference: -0.144 +/- 0.502 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 119.844 -4.173 RESID 5 (M): HA 5.358 5.358 4.927 0.431 RESID 5 (M): C 171.746 171.746 174.081 -2.335 RESID 5 (M): CA 51.440 51.440 54.759 -3.319 RESID 5 (M): CB 33.375 33.375 36.077 -2.701 RESID 5 (M): H 8.283 8.283 8.190 0.093 RESID 6 (L): N 117.137 117.137 123.729 -6.592 RESID 6 (L): HA 5.142 5.142 4.754 0.388 RESID 6 (L): C 172.261 172.261 174.951 -2.690 RESID 6 (L): CA 50.824 50.824 54.057 -3.233 RESID 6 (L): CB 43.167 43.167 43.370 -0.203 RESID 6 (L): H 8.686 8.686 8.652 0.034 RESID 7 (V): N 120.735 120.735 124.963 -4.228 RESID 7 (V): HA 4.865 4.865 4.172 0.693 RESID 7 (V): C 172.221 172.221 174.487 -2.266 RESID 7 (V): CA 58.057 58.057 61.168 -3.111 RESID 7 (V): CB 31.724 31.724 33.549 -1.825 RESID 7 (V): H 9.037 9.037 7.989 1.048 RESID 8 (L): N 127.265 127.265 123.020 4.245 RESID 8 (L): HA 5.023 5.023 4.219 0.804 RESID 8 (L): C 171.788 171.788 174.782 -2.994 RESID 8 (L): CA 51.347 51.347 53.902 -2.555 RESID 8 (L): CB 41.164 41.164 45.656 -4.492 RESID 8 (L): H 9.268 9.268 8.710 0.558 RESID 9 (D): N 121.012 121.012 117.827 3.185 RESID 9 (D): HA 4.909 4.909 4.578 0.331 RESID 9 (D): CA 47.124 47.124 50.758 -3.634 RESID 9 (D): CB 42.409 42.409 40.219 2.190 RESID 9 (D): H 7.994 7.994 7.877 0.117 RESID 10 (P): HA 5.291 5.291 4.403 0.888 RESID 10 (P): C 172.808 172.808 175.283 -2.475 RESID 10 (P): CA 60.590 60.590 62.639 -2.050 RESID 10 (P): CB 32.641 32.641 32.793 -0.152 RESID 11 (A): N 117.635 117.635 120.553 -2.918 RESID 11 (A): HA 4.142 4.142 4.624 -0.482 RESID 11 (A): C 176.261 176.261 175.431 0.830 RESID 11 (A): CA 49.568 49.568 51.710 -2.142 RESID 11 (A): CB 17.008 17.008 21.086 -4.078 RESID 11 (A): H 7.596 7.596 8.291 -0.695 RESID 12 (L): N 120.438 120.438 121.875 -1.437 RESID 12 (L): HA 4.373 4.373 4.854 -0.481 RESID 12 (L): CA 50.650 50.650 52.088 -1.438 RESID 12 (L): CB 38.144 38.144 42.903 -4.759 RESID 12 (L): H 8.534 8.534 8.236 0.298 RESID 13 (P): HA 4.324 4.324 4.585 -0.261 RESID 13 (P): CA 60.434 60.434 62.297 -1.863 RESID 13 (P): CB 29.851 29.851 32.640 -2.789 RESID 14 (A): N 123.184 123.184 120.383 2.801 RESID 14 (A): HA 4.020 4.020 4.286 -0.266 RESID 14 (A): C 174.793 174.793 176.981 -2.188 RESID 14 (A): CA 51.423 51.423 52.991 -1.568 RESID 14 (A): CB 16.195 16.195 17.972 -1.777 RESID 14 (A): H 8.455 8.455 8.340 0.115 RESID 15 (N): N 111.259 111.259 114.092 -2.833 RESID 15 (N): HA 4.521 4.521 4.782 -0.261 RESID 15 (N): C 172.375 172.375 174.928 -2.553 RESID 15 (N): CA 50.473 50.473 52.584 -2.111 RESID 15 (N): CB 34.851 34.851 38.720 -3.869 RESID 15 (N): H 8.012 8.012 8.026 -0.014 RESID 16 (I): N 121.194 121.194 122.580 -1.386 RESID 16 (I): HA 4.212 4.212 4.213 -0.001 RESID 16 (I): CA 57.399 57.399 61.395 -3.996 RESID 16 (I): CB 34.110 34.110 37.759 -3.649 RESID 16 (I): H 7.367 7.367 7.711 -0.344 RESID 17 (T): N 117.674 117.674 111.039 6.635 RESID 17 (T): HA 4.710 4.710 4.533 0.177 RESID 17 (T): C 173.078 173.078 175.270 -2.192 RESID 17 (T): CA 57.222 57.222 60.096 -2.874 RESID 17 (T): CB 69.717 69.717 71.647 -1.930 RESID 17 (T): H 8.577 8.577 7.889 0.688 RESID 18 (L): N 121.057 121.057 120.825 0.232 RESID 18 (L): HA 3.908 3.908 4.054 -0.146 RESID 18 (L): C 176.674 176.674 177.694 -1.020 RESID 18 (L): CA 55.664 55.664 57.367 -1.703 RESID 18 (L): CB 39.586 39.586 41.824 -2.238 RESID 18 (L): H 8.778 8.778 8.758 0.020 RESID 19 (K): N 115.813 115.813 116.678 -0.865 RESID 19 (K): HA 4.024 4.024 4.252 -0.228 RESID 19 (K): CA 55.761 55.761 58.287 -2.526 RESID 19 (K): CB 29.572 29.572 32.626 -3.054 RESID 19 (K): H 7.850 7.850 7.382 0.468 RESID 20 (D): N 116.001 116.001 119.720 -3.719 RESID 20 (D): HA 4.666 4.666 4.516 0.150 RESID 20 (D): C 174.838 174.838 178.375 -3.537 RESID 20 (D): CA 52.567 52.567 56.867 -4.300 RESID 20 (D): CB 40.229 40.229 41.410 -1.181 RESID 20 (D): H 7.498 7.498 7.633 -0.135 RESID 21 (L): N 121.133 121.133 122.317 -1.184 RESID 21 (L): HA 4.147 4.147 4.120 0.027 RESID 21 (L): CA 57.000 57.000 59.940 -2.940 RESID 21 (L): CB 38.071 38.071 40.185 -2.114 RESID 21 (L): H 7.695 7.695 8.455 -0.760 RESID 23 (S): N 110.815 110.815 115.579 -4.764 RESID 23 (S): HA 4.214 4.214 4.319 -0.105 RESID 23 (S): CA 57.932 57.932 61.148 -3.216 RESID 23 (S): CB 60.396 60.396 63.103 -2.707 RESID 23 (S): H 7.532 7.532 8.267 -0.735 RESID 24 (L): N 121.943 121.943 118.910 3.033 RESID 24 (L): HA 4.126 4.126 4.314 -0.188 RESID 24 (L): CA 53.663 53.663 56.090 -2.427 RESID 24 (L): CB 41.869 41.869 43.870 -2.001 RESID 24 (L): H 7.348 7.348 7.786 -0.438 RESID 25 (Y): N 116.328 116.328 118.221 -1.893 RESID 25 (Y): HA 4.591 4.591 4.930 -0.339 RESID 25 (Y): CA 52.362 52.362 55.345 -2.983 RESID 25 (Y): CB 37.213 37.213 38.926 -1.713 RESID 25 (Y): H 7.966 7.966 7.715 0.251 RESID 26 (P): HA 4.590 4.590 4.602 -0.012 RESID 26 (P): C 176.422 176.422 177.395 -0.973 RESID 26 (P): CA 62.659 62.659 64.567 -1.908 RESID 26 (P): CB 29.398 29.398 32.343 -2.945 RESID 27 (S): N 111.342 111.342 113.202 -1.860 RESID 27 (S): HA 4.613 4.613 4.887 -0.274 RESID 27 (S): CA 57.586 57.586 59.305 -1.719 RESID 27 (S): CB 60.346 60.346 63.796 -3.450 RESID 27 (S): H 8.830 8.830 8.626 0.204 RESID 28 (F): N 122.984 122.984 120.517 2.467 RESID 28 (F): HA 4.992 4.992 4.977 0.015 RESID 28 (F): CA 52.579 52.579 56.882 -4.303 RESID 28 (F): CB 32.661 32.661 39.955 -7.293 RESID 28 (F): H 8.753 8.753 7.893 0.860 RESID 29 (H): N 116.556 116.556 119.493 -2.937 RESID 29 (H): HA 4.298 4.298 4.316 -0.018 RESID 29 (H): C 172.282 172.282 175.523 -3.241 RESID 29 (H): CA 55.941 55.941 58.280 -2.339 RESID 29 (H): CB 26.656 26.656 28.969 -2.313 RESID 29 (H): H 7.451 7.451 8.109 -0.658 RESID 30 (S): N 115.482 115.482 113.357 2.125 RESID 30 (S): HA 4.611 4.611 4.356 0.255 RESID 30 (S): C 171.589 171.589 173.770 -2.181 RESID 30 (S): CA 55.239 55.239 58.280 -3.041 RESID 30 (S): CB 60.267 60.267 62.977 -2.710 RESID 30 (S): H 8.696 8.696 7.501 1.195 RESID 31 (A): N 125.327 125.327 124.826 0.501 RESID 31 (A): HA 3.312 3.312 4.332 -1.020 RESID 31 (A): CA 50.502 50.502 51.527 -1.025 RESID 31 (A): CB 16.312 16.312 19.100 -2.788 RESID 31 (A): H 7.605 7.605 7.335 0.270 RESID 32 (S): N 115.142 115.142 118.540 -3.398 RESID 32 (S): HA 4.487 4.487 4.437 0.050 RESID 32 (S): C 171.869 171.869 173.933 -2.064 RESID 32 (S): CA 55.612 55.612 58.726 -3.114 RESID 32 (S): CB 62.147 62.147 63.455 -1.308 RESID 32 (S): H 8.949 8.949 8.529 0.420 RESID 33 (D): N 116.955 116.955 118.685 -1.730 RESID 33 (D): HA 4.680 4.680 4.841 -0.161 RESID 33 (D): C 170.979 170.979 173.607 -2.628 RESID 33 (D): CA 51.502 51.502 53.592 -2.090 RESID 33 (D): CB 41.889 41.889 44.238 -2.349 RESID 33 (D): H 7.385 7.385 7.378 0.007 RESID 34 (I): N 116.837 116.837 118.995 -2.158 RESID 34 (I): HA 5.268 5.268 4.530 0.738 RESID 34 (I): C 170.527 170.527 173.524 -2.997 RESID 34 (I): CA 56.469 56.469 60.132 -3.663 RESID 34 (I): CB 38.344 38.344 41.181 -2.837 RESID 34 (I): H 8.690 8.690 8.259 0.431 RESID 35 (F): N 121.424 121.424 122.863 -1.439 RESID 35 (F): HA 4.841 4.841 4.957 -0.116 RESID 35 (F): CA 52.947 52.947 55.920 -2.973 RESID 35 (F): CB 37.924 37.924 40.844 -2.920 RESID 35 (F): H 8.404 8.404 7.883 0.521 RESID 36 (N): N 119.667 119.667 119.689 -0.022 RESID 36 (N): HA 5.837 5.837 5.209 0.628 RESID 36 (N): CA 49.167 49.167 52.835 -3.668 RESID 36 (N): CB 37.068 37.068 40.273 -3.205 RESID 36 (N): H 8.672 8.672 8.504 0.168 RESID 37 (V): N 115.079 115.079 116.994 -1.915 RESID 37 (V): HA 4.596 4.596 4.562 0.034 RESID 37 (V): C 171.184 171.184 174.094 -2.910 RESID 37 (V): CA 56.363 56.363 59.314 -2.951 RESID 37 (V): CB 33.592 33.592 34.967 -1.375 RESID 37 (V): H 8.621 8.621 8.666 -0.045 RESID 38 (A): N 125.075 125.075 121.339 3.736 RESID 38 (A): HA 4.633 4.633 4.373 0.260 RESID 38 (A): CA 49.472 49.472 51.233 -1.762 RESID 38 (A): CB 16.330 16.330 19.381 -3.051 RESID 38 (A): H 9.006 9.006 8.380 0.626 RESID 39 (K): N 123.664 123.664 120.795 2.869 RESID 39 (K): HA 4.102 4.102 4.501 -0.399 RESID 39 (K): CA 52.225 52.225 54.687 -2.462 RESID 39 (K): CB 30.399 30.399 32.374 -1.975 RESID 39 (K): H 8.643 8.643 8.545 0.098 RESID 40 (P): HA 4.177 4.177 4.481 -0.304 RESID 40 (P): C 175.007 175.007 177.155 -2.148 RESID 40 (P): CA 62.383 62.383 64.777 -2.394 RESID 40 (P): CB 29.300 29.300 32.389 -3.088 RESID 41 (K): N 114.666 114.666 118.854 -4.188 RESID 41 (K): HA 4.057 4.057 4.552 -0.495 RESID 41 (K): CA 55.027 55.027 56.511 -1.484 RESID 41 (K): CB 28.854 28.854 33.172 -4.318 RESID 41 (K): H 8.419 8.419 8.170 0.249 RESID 42 (N): N 115.006 115.006 118.092 -3.086 RESID 42 (N): HA 4.989 4.989 5.064 -0.075 RESID 42 (N): CA 49.233 49.233 51.490 -2.257 RESID 42 (N): CB 36.682 36.682 39.618 -2.936 RESID 42 (N): H 7.729 7.729 8.067 -0.338 RESID 43 (P): HA 4.666 4.666 4.803 -0.137 RESID 43 (P): C 174.156 174.156 177.667 -3.511 RESID 43 (P): CA 62.235 62.235 63.800 -1.565 RESID 43 (P): CB 29.268 29.268 31.978 -2.710 RESID 44 (S): N 114.353 114.353 114.647 -0.294 RESID 44 (S): HA 4.394 4.394 4.407 -0.013 RESID 44 (S): CA 57.157 57.157 59.274 -2.117 RESID 44 (S): CB 60.850 60.850 63.449 -2.599 RESID 44 (S): H 7.792 7.792 8.365 -0.573 RESID 45 (T): N 115.368 115.368 114.026 1.342 RESID 45 (T): HA 4.670 4.670 4.619 0.051 RESID 45 (T): C 169.565 169.565 172.720 -3.155 RESID 45 (T): CA 57.454 57.454 59.637 -2.183 RESID 45 (T): CB 68.685 68.685 71.545 -2.860 RESID 45 (T): H 8.221 8.221 7.686 0.535 RESID 46 (N): N 117.971 117.971 116.892 1.079 RESID 46 (N): HA 5.710 5.710 5.139 0.571 RESID 46 (N): C 172.576 172.576 174.020 -1.444 RESID 46 (N): CA 49.495 49.495 52.804 -3.309 RESID 46 (N): CB 39.429 39.429 42.747 -3.318 RESID 46 (N): H 8.367 8.367 8.477 -0.110 RESID 47 (V): N 112.298 112.298 112.933 -0.635 RESID 47 (V): HA 4.795 4.795 5.030 -0.235 RESID 47 (V): C 172.889 172.889 173.799 -0.910 RESID 47 (V): CA 57.475 57.475 59.417 -1.942 RESID 47 (V): CB 31.807 31.807 34.739 -2.932 RESID 47 (V): H 9.272 9.272 9.169 0.103 RESID 48 (S): N 115.257 115.257 113.257 2.000 RESID 48 (S): HA 5.449 5.449 5.211 0.238 RESID 48 (S): CA 55.515 55.515 56.984 -1.469 RESID 48 (S): CB 62.916 62.916 66.352 -3.436 RESID 48 (S): H 8.654 8.654 8.180 0.474 RESID 49 (V): N 125.395 125.395 117.988 7.407 RESID 49 (V): HA 4.428 4.428 4.157 0.271 RESID 49 (V): C 170.803 170.803 174.084 -3.281 RESID 49 (V): CA 58.323 58.323 60.366 -2.043 RESID 49 (V): CB 29.861 29.861 34.915 -5.054 RESID 49 (V): H 9.252 9.252 8.219 1.033 RESID 50 (V): N 126.413 126.413 121.658 4.755 RESID 50 (V): HA 4.361 4.361 4.452 -0.091 RESID 50 (V): C 172.270 172.270 174.726 -2.456 RESID 50 (V): CA 58.197 58.197 59.437 -1.240 RESID 50 (V): CB 30.261 30.261 34.854 -4.593 RESID 50 (V): H 9.011 9.011 8.253 0.758 RESID 51 (V): N 123.363 123.363 121.739 1.624 RESID 51 (V): HA 4.357 4.357 4.153 0.204 RESID 51 (V): CA 58.109 58.109 61.248 -3.139 RESID 51 (V): CB 31.150 31.150 34.674 -3.524 RESID 51 (V): H 7.801 7.801 7.685 0.116 RESID 52 (F): N 121.151 121.151 124.926 -3.775 RESID 52 (F): HA 4.704 4.704 4.708 -0.004 RESID 52 (F): CA 58.898 58.898 56.905 1.993 RESID 52 (F): CB 41.250 41.250 41.794 -0.544 RESID 52 (F): H 8.161 8.161 8.288 -0.127 RESID 53 (D): N 118.329 118.329 119.644 -1.315 RESID 53 (D): HA 4.746 4.746 4.657 0.089 RESID 53 (D): C 173.974 173.974 176.795 -2.821 RESID 53 (D): CA 53.111 53.111 55.613 -2.502 RESID 53 (D): CB 39.429 39.429 42.218 -2.789 RESID 53 (D): H 9.893 9.893 8.780 1.113 RESID 54 (S): N 109.050 109.050 110.241 -1.191 RESID 54 (S): HA 4.955 4.955 4.670 0.285 RESID 54 (S): CA 54.130 54.130 57.893 -3.763 RESID 54 (S): CB 64.123 64.123 64.516 -0.394 RESID 54 (S): H 7.555 7.555 7.678 -0.123 RESID 55 (T): N 118.117 118.117 112.811 5.306 RESID 55 (T): HA 3.915 3.915 3.883 0.032 RESID 55 (T): C 173.501 173.501 176.598 -3.097 RESID 55 (T): CA 63.359 63.359 65.829 -2.470 RESID 55 (T): CB 65.638 65.638 68.342 -2.704 RESID 55 (T): H 8.995 8.995 8.529 0.466 RESID 56 (K): N 123.226 123.226 120.168 3.058 RESID 56 (K): HA 4.043 4.043 3.930 0.113 RESID 56 (K): C 175.347 175.347 178.257 -2.910 RESID 56 (K): CA 56.367 56.367 59.337 -2.970 RESID 56 (K): CB 29.485 29.485 32.259 -2.774 RESID 56 (K): H 8.161 8.161 7.492 0.669 RESID 57 (D): N 117.820 117.820 118.932 -1.112 RESID 57 (D): HA 4.365 4.365 4.501 -0.136 RESID 57 (D): CA 54.503 54.503 55.960 -1.457 RESID 57 (D): CB 38.058 38.058 41.890 -3.832 RESID 57 (D): H 7.593 7.593 7.780 -0.187 RESID 58 (V): N 120.383 120.383 120.594 -0.211 RESID 58 (V): HA 2.424 2.424 3.067 -0.643 RESID 58 (V): CA 62.988 62.988 66.769 -3.781 RESID 58 (V): CB 28.487 28.487 31.704 -3.217 RESID 58 (V): H 7.281 7.281 8.320 -1.039 RESID 59 (E): N 121.261 121.261 118.654 2.607 RESID 59 (E): HA 3.914 3.914 3.959 -0.045 RESID 59 (E): CA 56.938 56.938 59.166 -2.228 RESID 59 (E): CB 26.582 26.582 29.527 -2.945 RESID 59 (E): H 7.922 7.922 7.984 -0.062 RESID 60 (D): N 120.765 120.765 120.533 0.232 RESID 60 (D): HA 4.369 4.369 4.307 0.062 RESID 60 (D): CA 54.626 54.626 56.974 -2.348 RESID 60 (D): CB 37.835 37.835 40.687 -2.852 RESID 60 (D): H 8.255 8.255 7.544 0.711 RESID 61 (A): N 123.491 123.491 120.934 2.557 RESID 61 (A): HA 4.175 4.175 3.942 0.233 RESID 61 (A): C 177.885 177.885 179.815 -1.930 RESID 61 (A): CA 52.569 52.569 54.498 -1.929 RESID 61 (A): CB 17.796 17.796 17.396 0.400 RESID 61 (A): H 7.935 7.935 7.786 0.149 RESID 62 (H): N 118.694 118.694 118.635 0.059 RESID 62 (H): HA 4.079 4.079 4.355 -0.276 RESID 62 (H): CA 56.731 56.731 59.107 -2.376 RESID 62 (H): CB 29.333 29.333 29.882 -0.549 RESID 62 (H): H 8.624 8.624 7.693 0.931 RESID 63 (S): N 114.190 114.190 114.474 -0.284 RESID 63 (S): HA 4.126 4.126 4.290 -0.164 RESID 63 (S): C 173.876 173.876 176.943 -3.067 RESID 63 (S): CA 58.749 58.749 61.654 -2.905 RESID 63 (S): CB 60.292 60.292 62.956 -2.664 RESID 63 (S): H 8.560 8.560 8.460 0.100 RESID 64 (G): N 106.617 106.617 108.793 -2.176 RESID 64 (G): CA 43.351 43.351 46.803 -3.452 RESID 64 (G): H 7.738 7.738 7.764 -0.026 RESID 65 (L): N 122.000 122.000 117.851 4.149 RESID 65 (L): HA 4.186 4.186 4.720 -0.534 RESID 65 (L): CA 53.439 53.439 53.217 0.222 RESID 65 (L): CB 39.948 39.948 42.606 -2.658 RESID 65 (L): H 7.369 7.369 7.580 -0.211 RESID 66 (L): N 122.177 122.177 120.027 2.150 RESID 66 (L): HA 4.247 4.247 4.520 -0.273 RESID 66 (L): CA 53.191 53.191 54.869 -1.678 RESID 66 (L): CB 39.403 39.403 39.641 -0.238 RESID 66 (L): H 8.018 8.018 7.774 0.244 RESID 67 (K): N 120.859 120.859 121.869 -1.010 RESID 67 (K): HA 4.260 4.260 4.545 -0.285 RESID 67 (K): CA 54.161 54.161 55.127 -0.966 RESID 67 (K): CB 30.273 30.273 34.141 -3.868 RESID 67 (K): H 8.029 8.029 7.735 0.294 RESID 68 (G): N 108.599 108.599 107.065 1.534 RESID 68 (G): C 171.281 171.281 174.326 -3.045 RESID 68 (G): CA 43.012 43.012 45.244 -2.232 RESID 68 (G): H 8.079 8.079 8.456 -0.377 RESID 69 (N): N 118.693 118.693 117.772 0.921 RESID 69 (N): HA 4.769 4.769 4.799 -0.030 RESID 69 (N): C 172.672 172.672 173.454 -0.782 RESID 69 (N): CA 50.211 50.211 53.227 -3.016 RESID 69 (N): CB 36.333 36.333 39.332 -2.999 RESID 69 (N): H 8.276 8.276 7.854 0.422 RESID 70 (S): N 116.155 116.155 117.223 -1.068 RESID 70 (S): HA 4.431 4.431 4.570 -0.139 RESID 70 (S): C 172.217 172.217 174.982 -2.765 RESID 70 (S): CA 56.233 56.233 57.918 -1.685 RESID 70 (S): CB 61.116 61.116 65.270 -4.154 RESID 70 (S): H 8.280 8.280 8.029 0.251 RESID 71 (R): N 121.725 121.725 126.443 -4.718 RESID 71 (R): HA 4.314 4.314 4.368 -0.054 RESID 71 (R): CA 53.637 53.637 55.471 -1.834 RESID 71 (R): CB 27.639 27.639 28.261 -0.622 RESID 71 (R): H 8.374 8.374 8.675 -0.301 RESID 72 (Q): N 120.077 120.077 117.373 2.704 RESID 72 (Q): HA 4.484 4.484 4.627 -0.143 RESID 72 (Q): C 172.511 172.511 174.401 -1.890 RESID 72 (Q): CA 52.943 52.943 54.659 -1.716 RESID 72 (Q): CB 28.004 28.004 33.253 -5.249 RESID 72 (Q): H 7.830 7.830 7.810 0.020 RESID 73 (T): N 120.260 120.260 114.634 5.626 RESID 73 (T): HA 4.397 4.397 4.751 -0.354 RESID 73 (T): C 170.462 170.462 172.907 -2.445 RESID 73 (T): CA 59.792 59.792 60.780 -0.988 RESID 73 (T): CB 67.064 67.064 70.998 -3.934 RESID 73 (T): H 8.737 8.737 7.970 0.767 RESID 74 (V): N 123.902 123.902 117.073 6.829 RESID 74 (V): HA 5.110 5.110 4.641 0.469 RESID 74 (V): C 171.930 171.930 174.645 -2.715 RESID 74 (V): CA 57.518 57.518 60.331 -2.813 RESID 74 (V): CB 31.688 31.688 34.141 -2.453 RESID 74 (V): H 7.921 7.921 8.324 -0.403 RESID 75 (W): N 127.148 127.148 124.705 2.443 RESID 75 (W): HA 4.999 4.999 5.137 -0.138 RESID 75 (W): C 172.241 172.241 175.689 -3.448 RESID 75 (W): CA 52.870 52.870 54.135 -1.264 RESID 75 (W): CB 30.682 30.682 31.369 -0.687 RESID 75 (W): H 9.143 9.143 9.006 0.137 RESID 76 (R): N 121.619 121.619 118.909 2.710 RESID 76 (R): HA 4.750 4.750 4.597 0.153 RESID 76 (R): CA 53.132 53.132 55.554 -2.422 RESID 76 (R): CB 29.524 29.524 31.581 -2.057 RESID 76 (R): H 8.860 8.860 8.508 0.352 RESID 77 (G): N 110.567 110.567 109.522 1.045 RESID 77 (G): C 168.772 168.772 172.060 -3.288 RESID 77 (G): CA 43.608 43.608 44.001 -0.393 RESID 77 (G): H 8.122 8.122 8.172 -0.050 RESID 78 (Y): N 116.722 116.722 115.966 0.756 RESID 78 (Y): HA 5.562 5.562 5.060 0.502 RESID 78 (Y): CA 53.865 53.865 56.694 -2.829 RESID 78 (Y): CB 39.626 39.626 43.211 -3.585 RESID 78 (Y): H 8.867 8.867 8.408 0.459 RESID 79 (L): N 120.628 120.628 120.387 0.241 RESID 79 (L): HA 5.577 5.577 5.043 0.534 RESID 79 (L): C 174.574 174.574 175.824 -1.250 RESID 79 (L): CA 50.530 50.530 54.757 -4.227 RESID 79 (L): CB 42.181 42.181 45.055 -2.874 RESID 79 (L): H 8.853 8.853 9.119 -0.266 RESID 80 (T): N 116.583 116.583 117.494 -0.911 RESID 80 (T): HA 5.573 5.573 4.756 0.817 RESID 80 (T): C 169.369 169.369 173.060 -3.691 RESID 80 (T): CA 56.194 56.194 61.490 -5.296 RESID 80 (T): CB 68.561 68.561 70.877 -2.316 RESID 80 (T): H 9.725 9.725 8.817 0.908 RESID 81 (T): N 113.045 113.045 114.954 -1.909 RESID 81 (T): HA 4.479 4.479 4.812 -0.333 RESID 81 (T): C 173.143 173.143 173.211 -0.068 RESID 81 (T): CA 58.641 58.641 61.155 -2.514 RESID 81 (T): CB 67.617 67.617 68.524 -0.907 RESID 81 (T): H 7.320 7.320 8.316 -0.996 RESID 82 (D): N 125.143 125.143 123.184 1.959 RESID 82 (D): HA 4.443 4.443 4.708 -0.265 RESID 82 (D): CA 51.987 51.987 53.533 -1.546 RESID 82 (D): CB 39.157 39.157 40.405 -1.248 RESID 82 (D): H 8.314 8.314 8.110 0.204 RESID 83 (K): N 119.224 119.224 125.036 -5.812 RESID 83 (K): HA 3.693 3.693 3.822 -0.129 RESID 83 (K): C 174.124 174.124 175.949 -1.825 RESID 83 (K): CA 52.998 52.998 56.146 -3.148 RESID 83 (K): CB 30.318 30.318 30.850 -0.532 RESID 83 (K): H 7.810 7.810 8.698 -0.888 RESID 84 (E): N 119.676 119.676 120.122 -0.446 RESID 84 (E): HA 4.130 4.130 4.411 -0.281 RESID 84 (E): C 173.418 173.418 175.553 -2.135 RESID 84 (E): CA 54.334 54.334 56.403 -2.069 RESID 84 (E): CB 27.270 27.270 30.387 -3.117 RESID 84 (E): H 8.167 8.167 8.289 -0.122 RESID 85 (V): N 118.088 118.088 121.213 -3.125 RESID 85 (V): HA 4.362 4.362 4.444 -0.082 RESID 85 (V): CA 56.822 56.822 58.651 -1.829 RESID 85 (V): CB 30.761 30.761 34.725 -3.964 RESID 85 (V): H 6.917 6.917 7.496 -0.579 RESID 87 (G): N 107.536 107.536 112.972 -5.436 RESID 87 (G): C 172.179 172.179 174.177 -1.998 RESID 87 (G): CA 43.267 43.267 44.733 -1.466 RESID 87 (G): H 8.391 8.391 8.513 -0.122 RESID 88 (L): N 118.801 118.801 120.067 -1.266 RESID 88 (L): HA 4.438 4.438 4.332 0.106 RESID 88 (L): CA 52.462 52.462 55.107 -2.645 RESID 88 (L): CB 40.821 40.821 42.513 -1.692 RESID 88 (L): H 7.177 7.177 8.092 -0.915 RESID 89 (V): N 121.225 121.225 120.999 0.226 RESID 89 (V): HA 4.329 4.329 4.442 -0.113 RESID 89 (V): CA 58.514 58.514 61.307 -2.793 RESID 89 (V): CB 31.884 31.884 34.770 -2.886 RESID 89 (V): H 8.753 8.753 8.530 0.223 RESID 90 (L): N 129.266 129.266 123.553 5.713 RESID 90 (L): HA 4.055 4.055 4.515 -0.460 RESID 90 (L): C 171.746 171.746 176.815 -5.069 RESID 90 (L): CA 53.465 53.465 53.728 -0.263 RESID 90 (L): CB 40.119 40.119 43.293 -3.174 RESID 90 (L): H 8.620 8.620 8.528 0.092 RESID 91 (M): N 126.101 126.101 121.588 4.513 RESID 91 (M): HA 4.816 4.816 4.615 0.201 RESID 91 (M): CA 50.407 50.407 54.638 -4.231 RESID 91 (M): CB 28.765 28.765 32.692 -3.927 RESID 91 (M): H 8.290 8.290 8.669 -0.379 RESID 92 (Q): N 122.413 122.413 118.403 4.010 RESID 92 (Q): HA 3.929 3.929 4.338 -0.409 RESID 92 (Q): C 172.421 172.421 175.309 -2.888 RESID 92 (Q): CA 55.740 55.740 58.085 -2.345 RESID 92 (Q): CB 26.456 26.456 30.433 -3.977 RESID 92 (Q): H 8.730 8.730 8.430 0.300 RESID 93 (D): N 112.856 112.856 117.166 -4.310 RESID 93 (D): HA 4.479 4.479 4.693 -0.214 RESID 93 (D): CA 51.111 51.111 54.284 -3.173 RESID 93 (D): CB 38.499 38.499 43.279 -4.780 RESID 93 (D): H 8.557 8.557 8.462 0.095 RESID 94 (L): N 117.181 117.181 120.628 -3.447 RESID 94 (L): HA 5.355 5.355 5.175 0.180 RESID 94 (L): CA 49.765 49.765 53.128 -3.363 RESID 94 (L): CB 44.663 44.663 45.438 -0.776 RESID 94 (L): H 7.141 7.141 7.439 -0.298 RESID 95 (A): N 117.634 117.634 125.264 -7.630 RESID 95 (A): HA 4.536 4.536 4.825 -0.289 RESID 95 (A): C 171.930 171.930 175.497 -3.567 RESID 95 (A): CA 48.787 48.787 50.714 -1.927 RESID 95 (A): CB 20.585 20.585 22.716 -2.131 RESID 95 (A): H 8.338 8.338 8.020 0.318 RESID 96 (F): N 117.026 117.026 119.240 -2.214 RESID 96 (F): HA 5.582 5.582 5.401 0.181 RESID 96 (F): C 172.303 172.303 176.356 -4.053 RESID 96 (F): CA 54.620 54.620 57.816 -3.196 RESID 96 (F): CB 39.480 39.480 41.535 -2.055 RESID 96 (F): H 9.148 9.148 8.722 0.426 RESID 97 (L): N 125.544 125.544 119.809 5.735 RESID 97 (L): HA 5.507 5.507 4.758 0.749 RESID 97 (L): C 172.103 172.103 174.160 -2.057 RESID 97 (L): CA 50.340 50.340 55.437 -5.097 RESID 97 (L): CB 44.055 44.055 45.981 -1.926 RESID 97 (L): H 9.727 9.727 8.694 1.033 RESID 98 (S): N 119.966 119.966 118.445 1.521 RESID 98 (S): HA 5.017 5.017 4.928 0.089 RESID 98 (S): CA 54.697 54.697 56.878 -2.181 RESID 98 (S): CB 63.504 63.504 65.833 -2.329 RESID 98 (S): H 9.377 9.377 8.665 0.712 RESID 99 (G): N 106.873 106.873 107.737 -0.864 RESID 99 (G): CA 42.725 42.725 45.169 -2.444 RESID 99 (G): H 8.611 8.611 7.958 0.653 RESID 100 (F): N 113.203 113.203 118.702 -5.499 RESID 100 (F): HA 4.573 4.573 4.692 -0.119 RESID 100 (F): CA 49.925 49.925 53.914 -3.989 RESID 100 (F): CB 34.871 34.871 38.108 -3.237 RESID 100 (F): H 6.247 6.247 6.726 -0.479 RESID 101 (P): HA 4.668 4.668 4.818 -0.150 RESID 101 (P): CA 60.482 60.482 61.281 -0.799 RESID 101 (P): CB 29.545 29.545 31.270 -1.725 RESID 102 (P): HA 4.800 4.800 4.552 0.248 RESID 102 (P): C 173.889 173.889 177.505 -3.616 RESID 102 (P): CA 61.121 61.121 64.252 -3.131 RESID 102 (P): CB 28.396 28.396 31.864 -3.468 RESID 103 (T): N 107.723 107.723 115.807 -8.084 RESID 103 (T): HA 4.032 4.032 4.074 -0.042 RESID 103 (T): CA 59.347 59.347 62.536 -3.189 RESID 103 (T): CB 65.694 65.694 67.589 -1.895 RESID 103 (T): H 7.083 7.083 8.096 -1.013 RESID 104 (F): N 120.962 120.962 121.010 -0.048 RESID 104 (F): HA 4.450 4.450 4.671 -0.221 RESID 104 (F): CA 55.302 55.302 56.767 -1.465 RESID 104 (F): CB 36.013 36.013 39.997 -3.984 RESID 104 (F): H 7.658 7.658 7.474 0.184 RESID 105 (K): N 121.498 121.498 120.978 0.520 RESID 105 (K): HA 4.469 4.469 4.490 -0.021 RESID 105 (K): C 172.995 172.995 175.992 -2.997 RESID 105 (K): CA 53.096 53.096 56.236 -3.140 RESID 105 (K): CB 32.327 32.327 32.626 -0.299 RESID 105 (K): H 8.578 8.578 8.602 -0.024 RESID 106 (E): N 116.935 116.935 117.511 -0.576 RESID 106 (E): HA 4.870 4.870 4.587 0.283 RESID 106 (E): CA 51.743 51.743 54.891 -3.147 RESID 106 (E): CB 30.364 30.364 32.086 -1.722 RESID 106 (E): H 7.630 7.630 7.673 -0.043 RESID 107 (T): N 119.621 119.621 113.215 6.406 RESID 107 (T): HA 4.079 4.079 4.005 0.074 RESID 107 (T): CA 65.559 65.559 64.969 0.591 RESID 107 (T): CB 64.256 64.256 68.763 -4.508 RESID 107 (T): H 8.999 8.999 8.596 0.403 RESID 108 (N): N 118.158 118.158 118.748 -0.590 RESID 108 (N): HA 4.325 4.325 4.398 -0.073 RESID 108 (N): C 174.526 174.526 177.701 -3.175 RESID 108 (N): CA 53.805 53.805 56.212 -2.406 RESID 108 (N): CB 35.373 35.373 38.006 -2.633 RESID 108 (N): H 8.955 8.955 8.780 0.175 RESID 109 (Q): N 117.945 117.945 119.113 -1.168 RESID 109 (Q): HA 4.061 4.061 4.136 -0.075 RESID 109 (Q): C 175.146 175.146 178.186 -3.040 RESID 109 (Q): CA 55.349 55.349 59.155 -3.806 RESID 109 (Q): CB 26.637 26.637 28.481 -1.844 RESID 109 (Q): H 7.373 7.373 8.688 -1.315 RESID 110 (L): N 117.444 117.444 116.268 1.176 RESID 110 (L): HA 3.638 3.638 4.195 -0.557 RESID 110 (L): C 174.946 174.946 178.726 -3.780 RESID 110 (L): CA 54.047 54.047 56.994 -2.947 RESID 110 (L): CB 39.059 39.059 40.641 -1.582 RESID 110 (L): H 6.911 6.911 7.665 -0.754 RESID 111 (K): N 117.394 117.394 120.439 -3.045 RESID 111 (K): HA 3.486 3.486 3.882 -0.396 RESID 111 (K): CA 57.653 57.653 59.599 -1.946 RESID 111 (K): CB 30.445 30.445 32.209 -1.764 RESID 111 (K): H 8.114 8.114 8.160 -0.046 RESID 112 (T): N 107.342 107.342 107.496 -0.154 RESID 112 (T): HA 4.087 4.087 4.370 -0.283 RESID 112 (T): C 172.243 172.243 175.036 -2.793 RESID 112 (T): CA 61.479 61.479 62.985 -1.506 RESID 112 (T): CB 66.694 66.694 68.694 -2.000 RESID 112 (T): H 7.261 7.261 7.604 -0.343 RESID 113 (K): N 118.725 118.725 121.678 -2.953 RESID 113 (K): HA 4.470 4.470 4.560 -0.090 RESID 113 (K): C 173.361 173.361 174.849 -1.488 RESID 113 (K): CA 51.574 51.574 55.217 -3.643 RESID 113 (K): CB 30.634 30.634 33.719 -3.086 RESID 113 (K): H 7.190 7.190 7.982 -0.792 RESID 114 (L): N 119.469 119.469 122.908 -3.439 RESID 114 (L): HA 4.140 4.140 4.646 -0.506 RESID 114 (L): CA 50.674 50.674 51.768 -1.094 RESID 114 (L): CB 39.043 39.043 41.980 -2.937 RESID 114 (L): H 7.116 7.116 8.063 -0.947 RESID 115 (P): HA 4.572 4.572 4.598 -0.025 RESID 115 (P): C 175.325 175.325 178.063 -2.738 RESID 115 (P): CA 60.048 60.048 61.929 -1.881 RESID 115 (P): CB 29.583 29.583 32.746 -3.163 RESID 116 (E): N 125.753 125.753 123.254 2.499 RESID 116 (E): HA 4.115 4.115 3.926 0.189 RESID 116 (E): CA 56.958 56.958 60.328 -3.369 RESID 116 (E): CB 26.981 26.981 29.319 -2.338 RESID 116 (E): H 9.130 9.130 8.992 0.138 RESID 117 (N): N 115.318 115.318 115.257 0.061 RESID 117 (N): HA 4.375 4.375 4.505 -0.130 RESID 117 (N): C 172.675 172.675 176.222 -3.547 RESID 117 (N): CA 52.663 52.663 54.713 -2.050 RESID 117 (N): CB 34.637 34.637 38.188 -3.551 RESID 117 (N): H 8.767 8.767 8.465 0.302 RESID 118 (L): N 117.316 117.316 117.629 -0.313 RESID 118 (L): HA 4.347 4.347 4.724 -0.377 RESID 118 (L): CA 53.577 53.577 54.505 -0.928 RESID 118 (L): CB 41.273 41.273 42.840 -1.567 RESID 118 (L): H 7.445 7.445 7.758 -0.313 RESID 119 (S): N 113.505 113.505 113.150 0.355 RESID 119 (S): HA 3.871 3.871 4.647 -0.776 RESID 119 (S): C 172.947 172.947 174.821 -1.874 RESID 119 (S): CA 58.516 58.516 58.009 0.507 RESID 119 (S): CB 60.179 60.179 63.731 -3.552 RESID 119 (S): H 8.545 8.545 8.112 0.433 RESID 120 (S): N 111.486 111.486 118.085 -6.599 RESID 120 (S): HA 4.345 4.345 4.313 0.032 RESID 120 (S): CA 57.020 57.020 60.682 -3.662 RESID 120 (S): CB 60.870 60.870 63.586 -2.716 RESID 120 (S): H 7.889 7.889 8.516 -0.627 RESID 121 (K): N 118.294 118.294 118.009 0.285 RESID 121 (K): HA 4.615 4.615 4.409 0.206 RESID 121 (K): C 173.510 173.510 174.377 -0.867 RESID 121 (K): CA 54.200 54.200 55.476 -1.276 RESID 121 (K): CB 33.891 33.891 33.298 0.593 RESID 121 (K): H 7.632 7.632 8.065 -0.433 RESID 122 (V): N 110.300 110.300 114.209 -3.909 RESID 122 (V): HA 5.213 5.213 4.351 0.862 RESID 122 (V): CA 55.452 55.452 58.793 -3.341 RESID 122 (V): CB 33.601 33.601 33.169 0.432 RESID 122 (V): H 7.308 7.308 7.249 0.059 RESID 123 (K): N 119.285 119.285 117.446 1.839 RESID 123 (K): HA 4.556 4.556 4.574 -0.018 RESID 123 (K): C 173.165 173.165 174.689 -1.524 RESID 123 (K): CA 51.695 51.695 54.189 -2.494 RESID 123 (K): CB 32.894 32.894 35.426 -2.532 RESID 123 (K): H 8.740 8.740 8.007 0.733 RESID 124 (L): N 126.921 126.921 124.497 2.424 RESID 124 (L): HA 4.127 4.127 4.428 -0.301 RESID 124 (L): C 172.462 172.462 176.654 -4.192 RESID 124 (L): CA 52.549 52.549 55.328 -2.779 RESID 124 (L): CB 39.328 39.328 41.689 -2.361 RESID 124 (L): H 9.050 9.050 8.650 0.400 RESID 125 (L): N 126.099 126.099 120.644 5.455 RESID 125 (L): HA 4.317 4.317 4.722 -0.405 RESID 125 (L): C 173.981 173.981 175.646 -1.665 RESID 125 (L): CA 53.464 53.464 54.308 -0.844 RESID 125 (L): CB 39.649 39.649 43.657 -4.008 RESID 125 (L): H 8.681 8.681 8.608 0.073 RESID 126 (Q): N 113.030 113.030 119.452 -6.422 RESID 126 (Q): HA 4.371 4.371 4.609 -0.238 RESID 126 (Q): CA 52.134 52.134 55.613 -3.479 RESID 126 (Q): CB 31.027 31.027 32.991 -1.964 RESID 126 (Q): H 7.044 7.044 7.559 -0.515 RESID 127 (L): N 126.206 126.206 125.097 1.109 RESID 127 (L): HA 4.475 4.475 4.800 -0.325 RESID 127 (L): CA 52.003 52.003 54.889 -2.886 RESID 127 (L): CB 42.676 42.676 45.027 -2.351 RESID 127 (L): H 8.423 8.423 8.540 -0.117 RESID 128 (Y): N 127.886 127.886 125.399 2.487 RESID 128 (Y): HA 4.921 4.921 4.430 0.491 RESID 128 (Y): CA 54.184 54.184 59.500 -5.316 RESID 128 (Y): CB 34.272 34.272 39.096 -4.824 RESID 128 (Y): H 9.060 9.060 8.449 0.611 RESID 129 (S): N 120.191 120.191 119.537 0.654 RESID 129 (S): HA 4.039 4.039 4.234 -0.195 RESID 129 (S): CA 52.327 52.327 59.359 -7.032 RESID 129 (S): CB 60.236 60.236 63.778 -3.542 RESID 129 (S): H 8.673 8.673 8.376 0.297 RESID 130 (E): N 121.619 121.619 120.775 0.844 RESID 130 (E): HA 4.197 4.197 4.181 0.016 RESID 130 (E): C 174.506 174.506 177.321 -2.815 RESID 130 (E): CA 56.326 56.326 57.888 -1.562 RESID 130 (E): CB 26.352 26.352 29.816 -3.464 RESID 130 (E): H 9.215 9.215 8.639 0.576 RESID 131 (A): N 119.654 119.654 122.959 -3.305 RESID 131 (A): HA 4.445 4.445 4.308 0.137 RESID 131 (A): C 173.627 173.627 176.713 -3.086 RESID 131 (A): CA 48.899 48.899 52.412 -3.513 RESID 131 (A): CB 17.914 17.914 19.340 -1.426 RESID 131 (A): H 7.482 7.482 7.809 -0.327 RESID 132 (S): N 112.146 112.146 114.096 -1.950 RESID 132 (S): HA 3.798 3.798 4.838 -1.040 RESID 132 (S): C 170.185 170.185 172.897 -2.712 RESID 132 (S): CA 56.274 56.274 58.071 -1.797 RESID 132 (S): CB 58.940 58.940 63.625 -4.685 RESID 132 (S): H 7.971 7.971 8.233 -0.262 RESID 133 (V): N 113.757 113.757 121.747 -7.990 RESID 133 (V): HA 5.276 5.276 4.919 0.357 RESID 133 (V): C 171.163 171.163 173.397 -2.234 RESID 133 (V): CA 56.800 56.800 61.204 -4.404 RESID 133 (V): CB 34.311 34.311 36.130 -1.819 RESID 133 (V): H 7.553 7.553 7.812 -0.259 RESID 134 (A): N 125.522 125.522 126.412 -0.890 RESID 134 (A): HA 5.484 5.484 5.520 -0.036 RESID 134 (A): CA 47.415 47.415 50.668 -3.253 RESID 134 (A): CB 20.194 20.194 22.474 -2.280 RESID 134 (A): H 9.717 9.717 9.157 0.560 RESID 135 (L): N 124.257 124.257 117.664 6.593 RESID 135 (L): HA 4.671 4.671 5.144 -0.473 RESID 135 (L): CA 63.200 63.200 54.829 8.371 RESID 135 (L): CB 42.726 42.726 47.246 -4.520 RESID 135 (L): H 8.939 8.939 8.456 0.483 RESID 136 (L): N 125.422 125.422 120.249 5.173 RESID 136 (L): HA 4.979 4.979 5.076 -0.097 RESID 136 (L): C 171.568 171.568 174.736 -3.168 RESID 136 (L): CA 49.953 49.953 53.574 -3.621 RESID 136 (L): CB 42.798 42.798 47.124 -4.326 RESID 136 (L): H 9.236 9.236 8.973 0.263 RESID 137 (K): N 120.142 120.142 120.414 -0.272 RESID 137 (K): HA 5.012 5.012 4.930 0.082 RESID 137 (K): CA 51.398 51.398 54.475 -3.077 RESID 137 (K): CB 33.145 33.145 34.239 -1.094 RESID 137 (K): H 8.807 8.807 8.551 0.256 RESID 138 (L): N 128.557 128.557 121.427 7.130 RESID 138 (L): HA 4.273 4.273 4.066 0.207 RESID 138 (L): C 173.512 173.512 176.013 -2.501 RESID 138 (L): CA 52.289 52.289 54.563 -2.274 RESID 138 (L): CB 39.208 39.208 42.541 -3.333 RESID 138 (L): H 8.717 8.717 8.064 0.653 RESID 139 (N): N 122.417 122.417 117.365 5.052 RESID 139 (N): HA 4.332 4.332 4.503 -0.171 RESID 139 (N): C 173.325 173.325 174.040 -0.715 RESID 139 (N): CA 52.778 52.778 53.864 -1.086 RESID 139 (N): CB 34.957 34.957 39.172 -4.215 RESID 139 (N): H 8.156 8.156 8.312 -0.156 RESID 140 (N): N 117.053 117.053 116.099 0.954 RESID 140 (N): HA 5.035 5.035 4.944 0.091 RESID 140 (N): CA 47.711 47.711 50.999 -3.288 RESID 140 (N): CB 37.855 37.855 39.027 -1.172 RESID 140 (N): H 9.065 9.065 7.515 1.550 RESID 141 (P): HA 4.204 4.204 4.422 -0.218 RESID 141 (P): CA 62.720 62.720 63.564 -0.844 RESID 141 (P): CB 28.283 28.283 32.117 -3.834 RESID 142 (K): N 116.432 116.432 120.305 -3.873 RESID 142 (K): HA 4.207 4.207 4.163 0.044 RESID 142 (K): C 175.296 175.296 177.953 -2.657 RESID 142 (K): CA 55.710 55.710 57.145 -1.435 RESID 142 (K): CB 29.504 29.504 33.068 -3.563 RESID 142 (K): H 8.096 8.096 7.584 0.512 RESID 143 (D): N 118.624 118.624 122.028 -3.404 RESID 143 (D): HA 4.578 4.578 4.548 0.030 RESID 143 (D): CA 53.559 53.559 55.449 -1.890 RESID 143 (D): CB 38.271 38.271 39.007 -0.736 RESID 143 (D): H 8.263 8.263 8.779 -0.516 RESID 144 (F): N 120.181 120.181 121.486 -1.305 RESID 144 (F): HA 3.794 3.794 3.929 -0.135 RESID 144 (F): CA 60.081 60.081 61.924 -1.843 RESID 144 (F): CB 36.538 36.538 39.151 -2.613 RESID 144 (F): H 7.802 7.802 8.355 -0.553 RESID 145 (Q): N 116.568 116.568 117.513 -0.945 RESID 145 (Q): HA 3.996 3.996 3.453 0.543 RESID 145 (Q): C 175.416 175.416 177.883 -2.467 RESID 145 (Q): CA 56.261 56.261 59.160 -2.899 RESID 145 (Q): CB 25.574 25.574 28.476 -2.902 RESID 145 (Q): H 8.160 8.160 8.669 -0.509 RESID 146 (E): N 118.425 118.425 119.169 -0.744 RESID 146 (E): HA 4.079 4.079 4.021 0.058 RESID 146 (E): C 176.044 176.044 178.639 -2.595 RESID 146 (E): CA 55.748 55.748 58.750 -3.002 RESID 146 (E): CB 27.020 27.020 28.884 -1.864 RESID 146 (E): H 7.687 7.687 7.913 -0.226 RESID 147 (L): N 119.274 119.274 119.840 -0.566 RESID 147 (L): HA 3.974 3.974 4.037 -0.063 RESID 147 (L): CA 54.492 54.492 57.761 -3.269 RESID 147 (L): CB 39.483 39.483 41.556 -2.073 RESID 147 (L): H 7.906 7.906 8.500 -0.594 RESID 148 (N): N 115.796 115.796 117.765 -1.969 RESID 148 (N): HA 4.416 4.416 4.320 0.096 RESID 148 (N): CA 51.937 51.937 56.295 -4.358 RESID 148 (N): CB 37.015 37.015 38.530 -1.515 RESID 148 (N): H 7.831 7.831 7.503 0.328 RESID 149 (K): N 118.676 118.676 117.246 1.430 RESID 149 (K): HA 4.213 4.213 4.179 0.034 RESID 149 (K): CA 54.505 54.505 57.164 -2.659 RESID 149 (K): CB 30.369 30.369 32.347 -1.978 RESID 149 (K): H 7.563 7.563 7.803 -0.240 RESID 150 (Q): N 119.042 119.042 116.424 2.618 RESID 150 (Q): HA 4.244 4.244 4.443 -0.199 RESID 150 (Q): CA 53.800 53.800 55.354 -1.554 RESID 150 (Q): CB 26.378 26.378 28.917 -2.539 RESID 150 (Q): H 7.916 7.916 7.707 0.209 RESID 151 (T): N 113.584 113.584 113.269 0.315 RESID 151 (T): HA 4.249 4.249 4.404 -0.155 RESID 151 (T): CA 60.157 60.157 61.715 -1.558 RESID 151 (T): CB 66.718 66.718 69.803 -3.085 RESID 151 (T): H 8.035 8.035 7.327 0.708 RESID 152 (K): N 121.773 121.773 122.483 -0.710 RESID 152 (K): HA 4.262 4.262 4.330 -0.068 RESID 152 (K): C 174.612 174.612 176.088 -1.476 RESID 152 (K): CA 54.295 54.295 56.855 -2.560 RESID 152 (K): CB 30.028 30.028 31.833 -1.805 RESID 152 (K): H 8.072 8.072 8.758 -0.685 RESID 153 (K): N 119.573 119.573 117.165 2.408 RESID 153 (K): HA 4.217 4.217 4.472 -0.255 RESID 153 (K): C 173.729 173.729 174.682 -0.953 RESID 153 (K): CA 54.498 54.498 55.210 -0.712 RESID 153 (K): CB 29.906 29.906 34.791 -4.885 RESID 153 (K): H 8.035 8.035 7.335 0.700 RESID 154 (N): N 116.954 116.954 117.226 -0.272 RESID 154 (N): HA 4.769 4.769 4.919 -0.150 RESID 154 (N): CA 51.500 51.500 52.327 -0.827 RESID 154 (N): CB 36.417 36.417 40.787 -4.370 RESID 154 (N): H 8.115 8.115 8.353 -0.238 RESID 155 (M): N 121.588 121.588 119.026 2.562 RESID 155 (M): HA 4.728 4.728 4.754 -0.026 RESID 155 (M): C 171.622 171.622 175.384 -3.762 RESID 155 (M): CA 52.041 52.041 55.588 -3.547 RESID 155 (M): CB 31.515 31.515 34.243 -2.728 RESID 155 (M): H 8.247 8.247 8.732 -0.485 RESID 156 (T): N 112.525 112.525 110.949 1.576 RESID 156 (T): HA 5.246 5.246 5.119 0.128 RESID 156 (T): C 171.869 171.869 173.129 -1.260 RESID 156 (T): CA 57.090 57.090 60.955 -3.865 RESID 156 (T): CB 70.166 70.166 71.748 -1.582 RESID 156 (T): H 7.868 7.868 8.209 -0.341 RESID 157 (I): N 118.302 118.302 119.302 -1.000 RESID 157 (I): HA 4.239 4.239 4.445 -0.206 RESID 157 (I): C 172.628 172.628 175.361 -2.733 RESID 157 (I): CA 59.052 59.052 61.251 -2.199 RESID 157 (I): CB 39.243 39.243 42.055 -2.812 RESID 157 (I): H 8.386 8.386 8.782 -0.396 RESID 158 (D): N 128.218 128.218 126.754 1.464 RESID 158 (D): HA 4.337 4.337 4.428 -0.091 RESID 158 (D): C 173.321 173.321 175.966 -2.645 RESID 158 (D): CA 52.762 52.762 55.693 -2.930 RESID 158 (D): CB 37.115 37.115 40.427 -3.312 RESID 158 (D): H 9.300 9.300 9.073 0.227 RESID 159 (G): N 102.560 102.560 103.915 -1.355 RESID 159 (G): CA 42.883 42.883 45.015 -2.132 RESID 159 (G): H 8.469 8.469 8.290 0.179 RESID 160 (K): N 121.770 121.770 119.292 2.478 RESID 160 (K): HA 4.566 4.566 4.645 -0.079 RESID 160 (K): C 172.868 172.868 174.486 -1.618 RESID 160 (K): CA 52.688 52.688 55.035 -2.347 RESID 160 (K): CB 30.130 30.130 36.098 -5.968 RESID 160 (K): H 8.034 8.034 7.978 0.056 RESID 161 (E): N 123.150 123.150 122.773 0.377 RESID 161 (E): HA 4.266 4.266 4.541 -0.275 RESID 161 (E): C 173.610 173.610 175.402 -1.792 RESID 161 (E): CA 54.388 54.388 55.133 -0.745 RESID 161 (E): CB 28.018 28.018 31.600 -3.582 RESID 161 (E): H 8.551 8.551 8.584 -0.033 RESID 162 (L): N 123.255 123.255 120.185 3.070 RESID 162 (L): HA 4.939 4.939 4.952 -0.013 RESID 162 (L): C 173.609 173.609 175.888 -2.279 RESID 162 (L): CA 50.918 50.918 54.080 -3.162 RESID 162 (L): CB 41.030 41.030 46.019 -4.989 RESID 162 (L): H 8.332 8.332 8.323 0.009 RESID 163 (T): N 115.587 115.587 113.605 1.982 RESID 163 (T): HA 4.536 4.536 4.689 -0.153 RESID 163 (T): C 170.428 170.428 173.250 -2.822 RESID 163 (T): CA 59.334 59.334 61.538 -2.204 RESID 163 (T): CB 68.883 68.883 71.702 -2.819 RESID 163 (T): H 8.541 8.541 8.002 0.539 RESID 164 (I): N 127.058 127.058 124.132 2.926 RESID 164 (I): HA 5.164 5.164 4.164 1.000 RESID 164 (I): CA 56.814 56.814 60.936 -4.122 RESID 164 (I): CB 37.130 37.130 39.345 -2.215 RESID 164 (I): H 8.871 8.871 8.765 0.106 RESID 165 (S): N 122.727 122.727 120.401 2.326 RESID 165 (S): HA 5.305 5.305 4.865 0.440 RESID 165 (S): CA 53.505 53.505 55.842 -2.337 RESID 165 (S): CB 61.937 61.937 64.712 -2.775 RESID 165 (S): H 9.327 9.327 8.456 0.871 RESID 166 (P): HA 4.320 4.320 4.284 0.036 RESID 166 (P): C 170.973 170.973 175.579 -4.606 RESID 166 (P): CA 60.363 60.363 62.548 -2.185 RESID 166 (P): CB 29.866 29.866 32.530 -2.664 RESID 167 (A): N 120.909 120.909 120.729 0.180 RESID 167 (A): HA 4.809 4.809 4.668 0.141 RESID 167 (A): CA 47.629 47.629 51.343 -3.714 RESID 167 (A): CB 20.021 20.021 21.961 -1.940 RESID 167 (A): H 8.258 8.258 7.587 0.671 RESID 168 (Y): N 117.928 117.928 119.428 -1.500 RESID 168 (Y): HA 5.123 5.123 5.090 0.033 RESID 168 (Y): C 171.450 171.450 174.359 -2.909 RESID 168 (Y): CA 53.412 53.412 56.543 -3.131 RESID 168 (Y): CB 40.023 40.023 42.793 -2.770 RESID 168 (Y): H 8.300 8.300 7.987 0.313 RESID 169 (L): N 123.466 123.466 122.174 1.292 RESID 169 (L): HA 5.030 5.030 4.596 0.434 RESID 169 (L): C 172.024 172.024 175.107 -3.083 RESID 169 (L): CA 51.286 51.286 54.229 -2.943 RESID 169 (L): CB 42.944 42.944 43.518 -0.574 RESID 169 (L): H 9.295 9.295 8.718 0.577 RESID 170 (L): N 126.697 126.697 124.955 1.742 RESID 170 (L): HA 4.618 4.618 4.893 -0.275 RESID 170 (L): CA 50.887 50.887 53.411 -2.524 RESID 170 (L): CB 42.678 42.678 44.456 -1.778 RESID 170 (L): H 8.660 8.660 7.912 0.748 RESID 171 (W): N 124.921 124.921 124.251 0.670 RESID 171 (W): HA 5.088 5.088 4.844 0.244 RESID 171 (W): C 172.381 172.381 177.128 -4.747 RESID 171 (W): CA 54.029 54.029 57.073 -3.044 RESID 171 (W): CB 28.203 28.203 30.280 -2.077 RESID 171 (W): H 8.373 8.373 8.688 -0.316 N HA C CA CB H RESID 6 (L): -6.592 0.388 -2.690 -3.233 -0.203 0.034 RESID 7 (V): -4.228 0.693 -2.266 -3.111 -1.825 1.048 RESID 8 (L): 4.245 0.804 -2.994 -2.555 -4.492 0.558 RESID 9 (D): 3.185 0.331 ----- -3.634 2.190 0.117 RESID 10 (P): ----- 0.888 -2.475 -2.050 -0.152 ----- RESID 11 (A): -2.918 -0.482 0.830 -2.142 -4.078 -0.695 RESID 12 (L): -1.437 -0.481 ----- -1.438 -4.759 0.298 RESID 13 (P): ----- -0.261 ----- -1.863 -2.789 ----- RESID 14 (A): 2.801 -0.266 -2.188 -1.568 -1.777 0.115 RESID 15 (N): -2.833 -0.261 -2.553 -2.111 -3.869 -0.014 RESID 16 (I): -1.386 -0.001 ----- -3.996 -3.649 -0.344 RESID 17 (T): 6.635 0.177 -2.192 -2.874 -1.930 0.688 RESID 18 (L): 0.232 -0.146 -1.020 -1.703 -2.238 0.020 RESID 19 (K): -0.865 -0.228 ----- -2.526 -3.054 0.468 RESID 20 (D): -3.719 0.150 -3.537 -4.300 -1.181 -0.135 RESID 21 (L): -1.184 0.027 ----- -2.940 -2.114 -0.760 RESID 23 (S): -4.764 -0.105 ----- -3.216 -2.707 -0.735 RESID 24 (L): 3.033 -0.188 ----- -2.427 -2.001 -0.438 RESID 25 (Y): -1.893 -0.339 ----- -2.983 -1.713 0.251 RESID 26 (P): ----- -0.012 -0.973 -1.908 -2.945 ----- RESID 27 (S): -1.860 -0.274 ----- -1.719 -3.450 0.204 RESID 28 (F): 2.467 0.015 ----- -4.303 -7.293 0.860 RESID 29 (H): -2.937 -0.018 -3.241 -2.339 -2.313 -0.658 RESID 30 (S): 2.125 0.255 -2.181 -3.041 -2.710 1.195 RESID 31 (A): 0.501 -1.020 ----- -1.025 -2.788 0.270 RESID 32 (S): -3.398 0.050 -2.064 -3.114 -1.308 0.420 RESID 33 (D): -1.730 -0.161 -2.628 -2.090 -2.349 0.007 RESID 34 (I): -2.158 0.738 -2.997 -3.663 -2.837 0.431 RESID 35 (F): -1.439 -0.116 ----- -2.973 -2.920 0.521 RESID 36 (N): -0.022 0.628 ----- -3.668 -3.205 0.168 RESID 37 (V): -1.915 0.034 -2.910 -2.951 -1.375 -0.045 RESID 38 (A): 3.736 0.260 ----- -1.762 -3.051 0.626 RESID 39 (K): 2.869 -0.399 ----- -2.462 -1.975 0.098 RESID 40 (P): ----- -0.304 -2.148 -2.394 -3.088 ----- RESID 41 (K): -4.188 -0.495 ----- -1.484 -4.318 0.249 RESID 42 (N): -3.086 -0.075 ----- -2.257 -2.936 -0.338 RESID 43 (P): ----- -0.137 -3.511 -1.565 -2.710 ----- RESID 44 (S): -0.294 -0.013 ----- -2.117 -2.599 -0.573 RESID 45 (T): 1.342 0.051 -3.155 -2.183 -2.860 0.535 RESID 46 (N): 1.079 0.571 -1.444 -3.309 -3.318 -0.110 RESID 47 (V): -0.635 -0.235 -0.910 -1.942 -2.932 0.103 RESID 48 (S): 2.000 0.238 ----- -1.469 -3.436 0.474 RESID 49 (V): 7.407 0.271 -3.281 -2.043 -5.054 1.033 RESID 50 (V): 4.755 -0.091 -2.456 -1.240 -4.593 0.758 RESID 51 (V): 1.624 0.204 ----- -3.139 -3.524 0.116 RESID 52 (F): -3.775 -0.004 ----- 1.993 -0.544 -0.127 RESID 53 (D): -1.315 0.089 -2.821 -2.502 -2.789 1.113 RESID 54 (S): -1.191 0.285 ----- -3.763 -0.394 -0.123 RESID 55 (T): 5.306 0.032 -3.097 -2.470 -2.704 0.466 RESID 56 (K): 3.058 0.113 -2.910 -2.970 -2.774 0.669 RESID 57 (D): -1.112 -0.136 ----- -1.457 -3.832 -0.187 RESID 58 (V): -0.211 -0.643 ----- -3.781 -3.217 -1.039 RESID 59 (E): 2.607 -0.045 ----- -2.228 -2.945 -0.062 RESID 60 (D): 0.232 0.062 ----- -2.348 -2.852 0.711 RESID 61 (A): 2.557 0.233 -1.930 -1.929 0.400 0.149 RESID 62 (H): 0.059 -0.276 ----- -2.376 -0.549 0.931 RESID 63 (S): -0.284 -0.164 -3.067 -2.905 -2.664 0.100 RESID 64 (G): -2.176 ----- ----- -3.452 ----- -0.026 RESID 65 (L): 4.149 -0.534 ----- 0.222 -2.658 -0.211 RESID 66 (L): 2.150 -0.273 ----- -1.678 -0.238 0.244 RESID 67 (K): -1.010 -0.285 ----- -0.966 -3.868 0.294 RESID 68 (G): 1.534 ----- -3.045 -2.232 ----- -0.377 RESID 69 (N): 0.921 -0.030 -0.782 -3.016 -2.999 0.422 RESID 70 (S): -1.068 -0.139 -2.765 -1.685 -4.154 0.251 RESID 71 (R): -4.718 -0.054 ----- -1.834 -0.622 -0.301 RESID 72 (Q): 2.704 -0.143 -1.890 -1.716 -5.249 0.020 RESID 73 (T): 5.626 -0.354 -2.445 -0.988 -3.934 0.767 RESID 74 (V): 6.829 0.469 -2.715 -2.813 -2.453 -0.403 RESID 75 (W): 2.443 -0.138 -3.448 -1.264 -0.687 0.137 RESID 76 (R): 2.710 0.153 ----- -2.422 -2.057 0.352 RESID 77 (G): 1.045 ----- -3.288 -0.393 ----- -0.050 RESID 78 (Y): 0.756 0.502 ----- -2.829 -3.585 0.459 RESID 79 (L): 0.241 0.534 -1.250 -4.227 -2.874 -0.266 RESID 80 (T): -0.911 0.817 -3.691 -5.296 -2.316 0.908 RESID 81 (T): -1.909 -0.333 -0.068 -2.514 -0.907 -0.996 RESID 82 (D): 1.959 -0.265 ----- -1.546 -1.248 0.204 RESID 83 (K): -5.812 -0.129 -1.825 -3.148 -0.532 -0.888 RESID 84 (E): -0.446 -0.281 -2.135 -2.069 -3.117 -0.122 RESID 85 (V): -3.125 -0.082 ----- -1.829 -3.964 -0.579 RESID 87 (G): -5.436 ----- -1.998 -1.466 ----- -0.122 RESID 88 (L): -1.266 0.106 ----- -2.645 -1.692 -0.915 RESID 89 (V): 0.226 -0.113 ----- -2.793 -2.886 0.223 RESID 90 (L): 5.713 -0.460 -5.069 -0.263 -3.174 0.092 RESID 91 (M): 4.513 0.201 ----- -4.231 -3.927 -0.379 RESID 92 (Q): 4.010 -0.409 -2.888 -2.345 -3.977 0.300 RESID 93 (D): -4.310 -0.214 ----- -3.173 -4.780 0.095 RESID 94 (L): -3.447 0.180 ----- -3.363 -0.776 -0.298 RESID 95 (A): -7.630 -0.289 -3.567 -1.927 -2.131 0.318 RESID 96 (F): -2.214 0.181 -4.053 -3.196 -2.055 0.426 RESID 97 (L): 5.735 0.749 -2.057 -5.097 -1.926 1.033 RESID 98 (S): 1.521 0.089 ----- -2.181 -2.329 0.712 RESID 99 (G): -0.864 ----- ----- -2.444 ----- 0.653 RESID 100 (F): -5.499 -0.119 ----- -3.989 -3.237 -0.479 RESID 101 (P): ----- -0.150 ----- -0.799 -1.725 ----- RESID 102 (P): ----- 0.248 -3.616 -3.131 -3.468 ----- RESID 103 (T): -8.084 -0.042 ----- -3.189 -1.895 -1.013 RESID 104 (F): -0.048 -0.221 ----- -1.465 -3.984 0.184 RESID 105 (K): 0.520 -0.021 -2.997 -3.140 -0.299 -0.024 RESID 106 (E): -0.576 0.283 ----- -3.147 -1.722 -0.043 RESID 107 (T): 6.406 0.074 ----- 0.591 -4.508 0.403 RESID 108 (N): -0.590 -0.073 -3.175 -2.406 -2.633 0.175 RESID 109 (Q): -1.168 -0.075 -3.040 -3.806 -1.844 -1.315 RESID 110 (L): 1.176 -0.557 -3.780 -2.947 -1.582 -0.754 RESID 111 (K): -3.045 -0.396 ----- -1.946 -1.764 -0.046 RESID 112 (T): -0.154 -0.283 -2.793 -1.506 -2.000 -0.343 RESID 113 (K): -2.953 -0.090 -1.488 -3.643 -3.086 -0.792 RESID 114 (L): -3.439 -0.506 ----- -1.094 -2.937 -0.947 RESID 115 (P): ----- -0.025 -2.738 -1.881 -3.163 ----- RESID 116 (E): 2.499 0.189 ----- -3.369 -2.338 0.138 RESID 117 (N): 0.061 -0.130 -3.547 -2.050 -3.551 0.302 RESID 118 (L): -0.313 -0.377 ----- -0.928 -1.567 -0.313 RESID 119 (S): 0.355 -0.776 -1.874 0.507 -3.552 0.433 RESID 120 (S): -6.599 0.032 ----- -3.662 -2.716 -0.627 RESID 121 (K): 0.285 0.206 -0.867 -1.276 0.593 -0.433 RESID 122 (V): -3.909 0.862 ----- -3.341 0.432 0.059 RESID 123 (K): 1.839 -0.018 -1.524 -2.494 -2.532 0.733 RESID 124 (L): 2.424 -0.301 -4.192 -2.779 -2.361 0.400 RESID 125 (L): 5.455 -0.405 -1.665 -0.844 -4.008 0.073 RESID 126 (Q): -6.422 -0.238 ----- -3.479 -1.964 -0.515 RESID 127 (L): 1.109 -0.325 ----- -2.886 -2.351 -0.117 RESID 128 (Y): 2.487 0.491 ----- -5.316 -4.824 0.611 RESID 129 (S): 0.654 -0.195 ----- -7.032 -3.542 0.297 RESID 130 (E): 0.844 0.016 -2.815 -1.562 -3.464 0.576 RESID 131 (A): -3.305 0.137 -3.086 -3.513 -1.426 -0.327 RESID 132 (S): -1.950 -1.040 -2.712 -1.797 -4.685 -0.262 RESID 133 (V): -7.990 0.357 -2.234 -4.404 -1.819 -0.259 RESID 134 (A): -0.890 -0.036 ----- -3.253 -2.280 0.560 RESID 135 (L): 6.593 -0.473 ----- 8.371 -4.520 0.483 RESID 136 (L): 5.173 -0.097 -3.168 -3.621 -4.326 0.263 RESID 137 (K): -0.272 0.082 ----- -3.077 -1.094 0.256 RESID 138 (L): 7.130 0.207 -2.501 -2.274 -3.333 0.653 RESID 139 (N): 5.052 -0.171 -0.715 -1.086 -4.215 -0.156 RESID 140 (N): 0.954 0.091 ----- -3.288 -1.172 1.550 RESID 141 (P): ----- -0.218 ----- -0.844 -3.834 ----- RESID 142 (K): -3.873 0.044 -2.657 -1.435 -3.563 0.512 RESID 143 (D): -3.404 0.030 ----- -1.890 -0.736 -0.516 RESID 144 (F): -1.305 -0.135 ----- -1.843 -2.613 -0.553 RESID 145 (Q): -0.945 0.543 -2.467 -2.899 -2.902 -0.509 RESID 146 (E): -0.744 0.058 -2.595 -3.002 -1.864 -0.226 RESID 147 (L): -0.566 -0.063 ----- -3.269 -2.073 -0.594 RESID 148 (N): -1.969 0.096 ----- -4.358 -1.515 0.328 RESID 149 (K): 1.430 0.034 ----- -2.659 -1.978 -0.240 RESID 150 (Q): 2.618 -0.199 ----- -1.554 -2.539 0.209 RESID 151 (T): 0.315 -0.155 ----- -1.558 -3.085 0.708 RESID 152 (K): -0.710 -0.068 -1.476 -2.560 -1.805 -0.685 RESID 153 (K): 2.408 -0.255 -0.953 -0.712 -4.885 0.700 RESID 154 (N): -0.272 -0.150 ----- -0.827 -4.370 -0.238 RESID 155 (M): 2.562 -0.026 -3.762 -3.547 -2.728 -0.485 RESID 156 (T): 1.576 0.128 -1.260 -3.865 -1.582 -0.341 RESID 157 (I): -1.000 -0.206 -2.733 -2.199 -2.812 -0.396 RESID 158 (D): 1.464 -0.091 -2.645 -2.930 -3.312 0.227 RESID 159 (G): -1.355 ----- ----- -2.132 ----- 0.179 RESID 160 (K): 2.478 -0.079 -1.618 -2.347 -5.968 0.056 RESID 161 (E): 0.377 -0.275 -1.792 -0.745 -3.582 -0.033 RESID 162 (L): 3.070 -0.013 -2.279 -3.162 -4.989 0.009 RESID 163 (T): 1.982 -0.153 -2.822 -2.204 -2.819 0.539 RESID 164 (I): 2.926 1.000 ----- -4.122 -2.215 0.106 RESID 165 (S): 2.326 0.440 ----- -2.337 -2.775 0.871 RESID 166 (P): ----- 0.036 -4.606 -2.185 -2.664 ----- RESID 167 (A): 0.180 0.141 ----- -3.714 -1.940 0.671 RESID 168 (Y): -1.500 0.033 -2.909 -3.131 -2.770 0.313 RESID 169 (L): 1.292 0.434 -3.083 -2.943 -0.574 0.577 RESID 170 (L): 1.742 -0.275 ----- -2.524 -1.778 0.748 RESID 171 (W): 0.670 0.244 -4.747 -3.044 -2.077 -0.316 DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 155 Average Difference: -0.067 +/- 3.200 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 159 Average Difference: 0.018 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 2.709 ppm Count: 87 Average Difference: 2.518 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 2.806 ppm Count: 165 Average Difference: 2.413 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 2.949 ppm Count: 159 Average Difference: 2.627 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 155 Average Difference: -0.081 +/- 0.515 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 119.302 -3.631 RESID 5 (M): HA 5.358 5.358 4.844 0.514 RESID 5 (M): C 171.746 171.746 174.549 -2.803 RESID 5 (M): CA 51.440 51.440 55.448 -4.008 RESID 5 (M): CB 33.375 33.375 36.663 -3.288 RESID 5 (M): H 8.283 8.283 8.686 -0.403 RESID 6 (L): N 117.137 117.137 121.019 -3.882 RESID 6 (L): HA 5.142 5.142 4.938 0.204 RESID 6 (L): C 172.261 172.261 175.622 -3.361 RESID 6 (L): CA 50.824 50.824 53.488 -2.664 RESID 6 (L): CB 43.167 43.167 44.937 -1.770 RESID 6 (L): H 8.686 8.686 8.811 -0.125 RESID 7 (V): N 120.735 120.735 118.200 2.535 RESID 7 (V): HA 4.865 4.865 4.350 0.515 RESID 7 (V): C 172.221 172.221 174.100 -1.879 RESID 7 (V): CA 58.057 58.057 61.240 -3.183 RESID 7 (V): CB 31.724 31.724 35.015 -3.291 RESID 7 (V): H 9.037 9.037 8.065 0.972 RESID 8 (L): N 127.265 127.265 118.925 8.340 RESID 8 (L): HA 5.023 5.023 4.672 0.351 RESID 8 (L): C 171.788 171.788 174.182 -2.394 RESID 8 (L): CA 51.347 51.347 52.997 -1.650 RESID 8 (L): CB 41.164 41.164 44.831 -3.667 RESID 8 (L): H 9.268 9.268 8.402 0.866 RESID 9 (D): N 121.012 121.012 119.926 1.086 RESID 9 (D): HA 4.909 4.909 4.906 0.003 RESID 9 (D): CA 47.124 47.124 50.604 -3.480 RESID 9 (D): CB 42.409 42.409 41.374 1.035 RESID 9 (D): H 7.994 7.994 7.717 0.277 RESID 10 (P): HA 5.291 5.291 4.546 0.745 RESID 10 (P): C 172.808 172.808 175.296 -2.488 RESID 10 (P): CA 60.590 60.590 62.179 -1.589 RESID 10 (P): CB 32.641 32.641 33.238 -0.597 RESID 11 (A): N 117.635 117.635 120.594 -2.959 RESID 11 (A): HA 4.142 4.142 4.632 -0.490 RESID 11 (A): C 176.261 176.261 175.574 0.687 RESID 11 (A): CA 49.568 49.568 51.440 -1.872 RESID 11 (A): CB 17.008 17.008 21.206 -4.198 RESID 11 (A): H 7.596 7.596 8.284 -0.688 RESID 12 (L): N 120.438 120.438 120.777 -0.339 RESID 12 (L): HA 4.373 4.373 4.838 -0.465 RESID 12 (L): CA 50.650 50.650 52.248 -1.597 RESID 12 (L): CB 38.144 38.144 43.278 -5.134 RESID 12 (L): H 8.534 8.534 8.378 0.156 RESID 13 (P): HA 4.324 4.324 4.624 -0.300 RESID 13 (P): CA 60.434 60.434 62.256 -1.822 RESID 13 (P): CB 29.851 29.851 32.659 -2.808 RESID 14 (A): N 123.184 123.184 122.398 0.786 RESID 14 (A): HA 4.020 4.020 4.112 -0.092 RESID 14 (A): C 174.793 174.793 178.081 -3.288 RESID 14 (A): CA 51.423 51.423 54.187 -2.764 RESID 14 (A): CB 16.195 16.195 18.414 -2.219 RESID 14 (A): H 8.455 8.455 8.502 -0.047 RESID 15 (N): N 111.259 111.259 114.268 -3.009 RESID 15 (N): HA 4.521 4.521 4.613 -0.092 RESID 15 (N): C 172.375 172.375 174.745 -2.370 RESID 15 (N): CA 50.473 50.473 53.941 -3.468 RESID 15 (N): CB 34.851 34.851 38.378 -3.527 RESID 15 (N): H 8.012 8.012 8.278 -0.266 RESID 16 (I): N 121.194 121.194 118.603 2.591 RESID 16 (I): HA 4.212 4.212 4.281 -0.069 RESID 16 (I): CA 57.399 57.399 60.506 -3.107 RESID 16 (I): CB 34.110 34.110 38.182 -4.072 RESID 16 (I): H 7.367 7.367 7.347 0.020 RESID 17 (T): N 117.674 117.674 113.368 4.306 RESID 17 (T): HA 4.710 4.710 4.489 0.221 RESID 17 (T): C 173.078 173.078 175.412 -2.334 RESID 17 (T): CA 57.222 57.222 60.224 -3.002 RESID 17 (T): CB 69.717 69.717 71.568 -1.851 RESID 17 (T): H 8.577 8.577 7.959 0.618 RESID 18 (L): N 121.057 121.057 121.333 -0.276 RESID 18 (L): HA 3.908 3.908 4.205 -0.296 RESID 18 (L): C 176.674 176.674 177.739 -1.065 RESID 18 (L): CA 55.664 55.664 56.902 -1.238 RESID 18 (L): CB 39.586 39.586 40.972 -1.386 RESID 18 (L): H 8.778 8.778 8.534 0.244 RESID 19 (K): N 115.813 115.813 118.380 -2.567 RESID 19 (K): HA 4.024 4.024 4.219 -0.195 RESID 19 (K): CA 55.761 55.761 57.708 -1.947 RESID 19 (K): CB 29.572 29.572 32.862 -3.291 RESID 19 (K): H 7.850 7.850 7.668 0.182 RESID 20 (D): N 116.001 116.001 117.007 -1.006 RESID 20 (D): HA 4.666 4.666 4.839 -0.173 RESID 20 (D): C 174.838 174.838 177.034 -2.196 RESID 20 (D): CA 52.567 52.567 54.115 -1.548 RESID 20 (D): CB 40.229 40.229 43.703 -3.474 RESID 20 (D): H 7.498 7.498 7.836 -0.338 RESID 21 (L): N 121.133 121.133 122.968 -1.835 RESID 21 (L): HA 4.147 4.147 4.247 -0.100 RESID 21 (L): CA 57.000 57.000 60.032 -3.033 RESID 21 (L): CB 38.071 38.071 40.379 -2.308 RESID 21 (L): H 7.695 7.695 8.047 -0.352 RESID 23 (S): N 110.815 110.815 113.887 -3.072 RESID 23 (S): HA 4.214 4.214 4.166 0.048 RESID 23 (S): CA 57.932 57.932 60.682 -2.750 RESID 23 (S): CB 60.396 60.396 63.174 -2.778 RESID 23 (S): H 7.532 7.532 7.661 -0.129 RESID 24 (L): N 121.943 121.943 117.480 4.463 RESID 24 (L): HA 4.126 4.126 4.088 0.038 RESID 24 (L): CA 53.663 53.663 55.209 -1.546 RESID 24 (L): CB 41.869 41.869 43.324 -1.455 RESID 24 (L): H 7.348 7.348 7.046 0.302 RESID 25 (Y): N 116.328 116.328 115.200 1.128 RESID 25 (Y): HA 4.591 4.591 5.029 -0.438 RESID 25 (Y): CA 52.362 52.362 54.340 -1.978 RESID 25 (Y): CB 37.213 37.213 37.668 -0.455 RESID 25 (Y): H 7.966 7.966 7.022 0.944 RESID 26 (P): HA 4.590 4.590 4.420 0.170 RESID 26 (P): C 176.422 176.422 178.476 -2.054 RESID 26 (P): CA 62.659 62.659 64.789 -2.130 RESID 26 (P): CB 29.398 29.398 31.844 -2.446 RESID 27 (S): N 111.342 111.342 115.150 -3.808 RESID 27 (S): HA 4.613 4.613 4.289 0.324 RESID 27 (S): CA 57.586 57.586 61.303 -3.717 RESID 27 (S): CB 60.346 60.346 62.561 -2.215 RESID 27 (S): H 8.830 8.830 8.511 0.319 RESID 28 (F): N 122.984 122.984 122.284 0.700 RESID 28 (F): HA 4.992 4.992 4.855 0.137 RESID 28 (F): CA 52.579 52.579 57.894 -5.315 RESID 28 (F): CB 32.661 32.661 38.270 -5.609 RESID 28 (F): H 8.753 8.753 8.399 0.354 RESID 29 (H): N 116.556 116.556 118.820 -2.264 RESID 29 (H): HA 4.298 4.298 4.261 0.037 RESID 29 (H): C 172.282 172.282 176.325 -4.043 RESID 29 (H): CA 55.941 55.941 58.551 -2.610 RESID 29 (H): CB 26.656 26.656 28.527 -1.871 RESID 29 (H): H 7.451 7.451 7.846 -0.395 RESID 30 (S): N 115.482 115.482 115.655 -0.173 RESID 30 (S): HA 4.611 4.611 4.151 0.460 RESID 30 (S): C 171.589 171.589 173.401 -1.812 RESID 30 (S): CA 55.239 55.239 59.044 -3.805 RESID 30 (S): CB 60.267 60.267 63.287 -3.020 RESID 30 (S): H 8.696 8.696 7.927 0.769 RESID 31 (A): N 125.327 125.327 122.612 2.715 RESID 31 (A): HA 3.312 3.312 3.992 -0.680 RESID 31 (A): CA 50.502 50.502 51.391 -0.889 RESID 31 (A): CB 16.312 16.312 19.312 -3.000 RESID 31 (A): H 7.605 7.605 7.103 0.502 RESID 32 (S): N 115.142 115.142 114.671 0.471 RESID 32 (S): HA 4.487 4.487 4.581 -0.094 RESID 32 (S): C 171.869 171.869 173.593 -1.724 RESID 32 (S): CA 55.612 55.612 58.199 -2.587 RESID 32 (S): CB 62.147 62.147 64.758 -2.611 RESID 32 (S): H 8.949 8.949 8.318 0.631 RESID 33 (D): N 116.955 116.955 119.582 -2.627 RESID 33 (D): HA 4.680 4.680 4.907 -0.227 RESID 33 (D): C 170.979 170.979 173.443 -2.464 RESID 33 (D): CA 51.502 51.502 53.678 -2.176 RESID 33 (D): CB 41.889 41.889 44.439 -2.550 RESID 33 (D): H 7.385 7.385 7.474 -0.089 RESID 34 (I): N 116.837 116.837 119.576 -2.739 RESID 34 (I): HA 5.268 5.268 4.740 0.528 RESID 34 (I): C 170.527 170.527 173.881 -3.354 RESID 34 (I): CA 56.469 56.469 59.851 -3.382 RESID 34 (I): CB 38.344 38.344 41.706 -3.362 RESID 34 (I): H 8.690 8.690 8.336 0.354 RESID 35 (F): N 121.424 121.424 120.186 1.238 RESID 35 (F): HA 4.841 4.841 4.957 -0.116 RESID 35 (F): CA 52.947 52.947 55.856 -2.909 RESID 35 (F): CB 37.924 37.924 40.651 -2.728 RESID 35 (F): H 8.404 8.404 8.640 -0.236 RESID 36 (N): N 119.667 119.667 121.947 -2.280 RESID 36 (N): HA 5.837 5.837 5.008 0.829 RESID 36 (N): CA 49.167 49.167 53.366 -4.199 RESID 36 (N): CB 37.068 37.068 39.307 -2.239 RESID 36 (N): H 8.672 8.672 8.586 0.086 RESID 37 (V): N 115.079 115.079 117.060 -1.981 RESID 37 (V): HA 4.596 4.596 4.626 -0.030 RESID 37 (V): C 171.184 171.184 173.398 -2.214 RESID 37 (V): CA 56.363 56.363 59.697 -3.334 RESID 37 (V): CB 33.592 33.592 34.912 -1.320 RESID 37 (V): H 8.621 8.621 8.109 0.512 RESID 38 (A): N 125.075 125.075 121.087 3.988 RESID 38 (A): HA 4.633 4.633 4.804 -0.171 RESID 38 (A): CA 49.472 49.472 50.398 -0.926 RESID 38 (A): CB 16.330 16.330 21.506 -5.176 RESID 38 (A): H 9.006 9.006 8.187 0.819 RESID 39 (K): N 123.664 123.664 121.021 2.643 RESID 39 (K): HA 4.102 4.102 4.502 -0.400 RESID 39 (K): CA 52.225 52.225 54.844 -2.619 RESID 39 (K): CB 30.399 30.399 32.875 -2.476 RESID 39 (K): H 8.643 8.643 8.306 0.337 RESID 40 (P): HA 4.177 4.177 4.466 -0.289 RESID 40 (P): C 175.007 175.007 177.399 -2.392 RESID 40 (P): CA 62.383 62.383 64.629 -2.246 RESID 40 (P): CB 29.300 29.300 32.121 -2.821 RESID 41 (K): N 114.666 114.666 116.919 -2.253 RESID 41 (K): HA 4.057 4.057 4.393 -0.336 RESID 41 (K): CA 55.027 55.027 56.125 -1.098 RESID 41 (K): CB 28.854 28.854 33.042 -4.188 RESID 41 (K): H 8.419 8.419 8.185 0.234 RESID 42 (N): N 115.006 115.006 118.339 -3.333 RESID 42 (N): HA 4.989 4.989 5.105 -0.116 RESID 42 (N): CA 49.233 49.233 51.091 -1.858 RESID 42 (N): CB 36.682 36.682 39.138 -2.456 RESID 42 (N): H 7.729 7.729 7.624 0.105 RESID 43 (P): HA 4.666 4.666 4.614 0.052 RESID 43 (P): C 174.156 174.156 177.456 -3.300 RESID 43 (P): CA 62.235 62.235 64.274 -2.039 RESID 43 (P): CB 29.268 29.268 31.710 -2.442 RESID 44 (S): N 114.353 114.353 114.163 0.190 RESID 44 (S): HA 4.394 4.394 4.315 0.079 RESID 44 (S): CA 57.157 57.157 59.676 -2.519 RESID 44 (S): CB 60.850 60.850 63.539 -2.689 RESID 44 (S): H 7.792 7.792 8.411 -0.619 RESID 45 (T): N 115.368 115.368 114.945 0.423 RESID 45 (T): HA 4.670 4.670 4.526 0.144 RESID 45 (T): C 169.565 169.565 173.376 -3.811 RESID 45 (T): CA 57.454 57.454 60.605 -3.151 RESID 45 (T): CB 68.685 68.685 71.188 -2.503 RESID 45 (T): H 8.221 8.221 7.747 0.474 RESID 46 (N): N 117.971 117.971 124.111 -6.140 RESID 46 (N): HA 5.710 5.710 4.989 0.721 RESID 46 (N): C 172.576 172.576 175.036 -2.460 RESID 46 (N): CA 49.495 49.495 54.800 -5.305 RESID 46 (N): CB 39.429 39.429 40.037 -0.608 RESID 46 (N): H 8.367 8.367 8.877 -0.510 RESID 47 (V): N 112.298 112.298 112.875 -0.577 RESID 47 (V): HA 4.795 4.795 5.197 -0.402 RESID 47 (V): C 172.889 172.889 174.479 -1.590 RESID 47 (V): CA 57.475 57.475 59.642 -2.167 RESID 47 (V): CB 31.807 31.807 34.959 -3.152 RESID 47 (V): H 9.272 9.272 8.855 0.417 RESID 48 (S): N 115.257 115.257 113.646 1.611 RESID 48 (S): HA 5.449 5.449 5.053 0.396 RESID 48 (S): CA 55.515 55.515 57.139 -1.624 RESID 48 (S): CB 62.916 62.916 65.701 -2.785 RESID 48 (S): H 8.654 8.654 8.310 0.344 RESID 49 (V): N 125.395 125.395 119.550 5.845 RESID 49 (V): HA 4.428 4.428 4.155 0.273 RESID 49 (V): C 170.803 170.803 173.803 -3.000 RESID 49 (V): CA 58.323 58.323 60.397 -2.074 RESID 49 (V): CB 29.861 29.861 35.076 -5.215 RESID 49 (V): H 9.252 9.252 8.606 0.646 RESID 50 (V): N 126.413 126.413 120.648 5.765 RESID 50 (V): HA 4.361 4.361 4.695 -0.334 RESID 50 (V): C 172.270 172.270 174.684 -2.414 RESID 50 (V): CA 58.197 58.197 60.041 -1.843 RESID 50 (V): CB 30.261 30.261 35.677 -5.416 RESID 50 (V): H 9.011 9.011 8.231 0.780 RESID 51 (V): N 123.363 123.363 121.486 1.877 RESID 51 (V): HA 4.357 4.357 4.442 -0.085 RESID 51 (V): CA 58.109 58.109 60.665 -2.556 RESID 51 (V): CB 31.150 31.150 33.968 -2.818 RESID 51 (V): H 7.801 7.801 8.345 -0.544 RESID 52 (F): N 121.151 121.151 125.207 -4.056 RESID 52 (F): HA 4.704 4.704 4.634 0.070 RESID 52 (F): CA 58.898 58.898 57.456 1.442 RESID 52 (F): CB 41.250 41.250 41.202 0.049 RESID 52 (F): H 8.161 8.161 8.566 -0.405 RESID 53 (D): N 118.329 118.329 120.832 -2.503 RESID 53 (D): HA 4.746 4.746 4.632 0.114 RESID 53 (D): C 173.974 173.974 175.316 -1.342 RESID 53 (D): CA 53.111 53.111 55.975 -2.864 RESID 53 (D): CB 39.429 39.429 41.923 -2.494 RESID 53 (D): H 9.893 9.893 9.193 0.700 RESID 54 (S): N 109.050 109.050 109.379 -0.329 RESID 54 (S): HA 4.955 4.955 4.703 0.252 RESID 54 (S): CA 54.130 54.130 57.508 -3.378 RESID 54 (S): CB 64.123 64.123 64.229 -0.106 RESID 54 (S): H 7.555 7.555 7.575 -0.020 RESID 55 (T): N 118.117 118.117 114.199 3.918 RESID 55 (T): HA 3.915 3.915 4.197 -0.282 RESID 55 (T): C 173.501 173.501 175.891 -2.390 RESID 55 (T): CA 63.359 63.359 63.965 -0.606 RESID 55 (T): CB 65.638 65.638 68.699 -3.061 RESID 55 (T): H 8.995 8.995 8.437 0.558 RESID 56 (K): N 123.226 123.226 119.812 3.414 RESID 56 (K): HA 4.043 4.043 4.107 -0.064 RESID 56 (K): C 175.347 175.347 176.880 -1.533 RESID 56 (K): CA 56.367 56.367 58.451 -2.084 RESID 56 (K): CB 29.485 29.485 32.179 -2.694 RESID 56 (K): H 8.161 8.161 8.122 0.039 RESID 57 (D): N 117.820 117.820 116.106 1.714 RESID 57 (D): HA 4.365 4.365 4.774 -0.409 RESID 57 (D): CA 54.503 54.503 55.229 -0.726 RESID 57 (D): CB 38.058 38.058 43.835 -5.777 RESID 57 (D): H 7.593 7.593 7.797 -0.204 RESID 58 (V): N 120.383 120.383 120.342 0.041 RESID 58 (V): HA 2.424 2.424 2.918 -0.494 RESID 58 (V): CA 62.988 62.988 66.856 -3.868 RESID 58 (V): CB 28.487 28.487 31.542 -3.055 RESID 58 (V): H 7.281 7.281 8.262 -0.981 RESID 59 (E): N 121.261 121.261 118.724 2.537 RESID 59 (E): HA 3.914 3.914 3.982 -0.068 RESID 59 (E): CA 56.938 56.938 59.727 -2.789 RESID 59 (E): CB 26.582 26.582 29.134 -2.553 RESID 59 (E): H 7.922 7.922 7.818 0.104 RESID 60 (D): N 120.765 120.765 120.566 0.199 RESID 60 (D): HA 4.369 4.369 4.405 -0.036 RESID 60 (D): CA 54.626 54.626 56.780 -2.154 RESID 60 (D): CB 37.835 37.835 40.782 -2.947 RESID 60 (D): H 8.255 8.255 7.625 0.630 RESID 61 (A): N 123.491 123.491 121.059 2.432 RESID 61 (A): HA 4.175 4.175 3.913 0.262 RESID 61 (A): C 177.885 177.885 179.249 -1.364 RESID 61 (A): CA 52.569 52.569 54.643 -2.074 RESID 61 (A): CB 17.796 17.796 17.770 0.026 RESID 61 (A): H 7.935 7.935 8.093 -0.158 RESID 62 (H): N 118.694 118.694 117.491 1.203 RESID 62 (H): HA 4.079 4.079 4.494 -0.414 RESID 62 (H): CA 56.731 56.731 57.891 -1.160 RESID 62 (H): CB 29.333 29.333 29.509 -0.176 RESID 62 (H): H 8.624 8.624 7.543 1.081 RESID 63 (S): N 114.190 114.190 115.314 -1.124 RESID 63 (S): HA 4.126 4.126 4.284 -0.158 RESID 63 (S): C 173.876 173.876 177.173 -3.297 RESID 63 (S): CA 58.749 58.749 60.333 -1.584 RESID 63 (S): CB 60.292 60.292 62.732 -2.440 RESID 63 (S): H 8.560 8.560 7.892 0.668 RESID 64 (G): N 106.617 106.617 109.162 -2.545 RESID 64 (G): CA 43.351 43.351 47.140 -3.789 RESID 64 (G): H 7.738 7.738 8.087 -0.349 RESID 65 (L): N 122.000 122.000 118.963 3.037 RESID 65 (L): HA 4.186 4.186 4.624 -0.438 RESID 65 (L): CA 53.439 53.439 54.498 -1.059 RESID 65 (L): CB 39.948 39.948 42.038 -2.090 RESID 65 (L): H 7.369 7.369 7.443 -0.074 RESID 66 (L): N 122.177 122.177 121.433 0.744 RESID 66 (L): HA 4.247 4.247 4.276 -0.028 RESID 66 (L): CA 53.191 53.191 56.209 -3.018 RESID 66 (L): CB 39.403 39.403 40.563 -1.160 RESID 66 (L): H 8.018 8.018 8.110 -0.092 RESID 67 (K): N 120.859 120.859 119.864 0.995 RESID 67 (K): HA 4.260 4.260 4.537 -0.277 RESID 67 (K): CA 54.161 54.161 55.532 -1.371 RESID 67 (K): CB 30.273 30.273 33.370 -3.097 RESID 67 (K): H 8.029 8.029 7.470 0.559 RESID 68 (G): N 108.599 108.599 109.163 -0.564 RESID 68 (G): C 171.281 171.281 173.905 -2.624 RESID 68 (G): CA 43.012 43.012 45.346 -2.334 RESID 68 (G): H 8.079 8.079 8.532 -0.453 RESID 69 (N): N 118.693 118.693 118.916 -0.223 RESID 69 (N): HA 4.769 4.769 4.830 -0.061 RESID 69 (N): C 172.672 172.672 174.473 -1.801 RESID 69 (N): CA 50.211 50.211 53.681 -3.470 RESID 69 (N): CB 36.333 36.333 39.480 -3.147 RESID 69 (N): H 8.276 8.276 8.355 -0.079 RESID 70 (S): N 116.155 116.155 114.610 1.545 RESID 70 (S): HA 4.431 4.431 4.621 -0.190 RESID 70 (S): C 172.217 172.217 173.410 -1.193 RESID 70 (S): CA 56.233 56.233 58.005 -1.772 RESID 70 (S): CB 61.116 61.116 64.111 -2.995 RESID 70 (S): H 8.280 8.280 7.883 0.397 RESID 71 (R): N 121.725 121.725 120.683 1.042 RESID 71 (R): HA 4.314 4.314 4.601 -0.287 RESID 71 (R): CA 53.637 53.637 55.650 -2.013 RESID 71 (R): CB 27.639 27.639 30.091 -2.452 RESID 71 (R): H 8.374 8.374 8.683 -0.309 RESID 72 (Q): N 120.077 120.077 117.015 3.062 RESID 72 (Q): HA 4.484 4.484 4.517 -0.033 RESID 72 (Q): C 172.511 172.511 174.781 -2.270 RESID 72 (Q): CA 52.943 52.943 54.420 -1.477 RESID 72 (Q): CB 28.004 28.004 30.701 -2.697 RESID 72 (Q): H 7.830 7.830 7.548 0.282 RESID 73 (T): N 120.260 120.260 114.370 5.890 RESID 73 (T): HA 4.397 4.397 4.545 -0.148 RESID 73 (T): C 170.462 170.462 173.514 -3.052 RESID 73 (T): CA 59.792 59.792 60.902 -1.110 RESID 73 (T): CB 67.064 67.064 70.778 -3.715 RESID 73 (T): H 8.737 8.737 8.084 0.653 RESID 74 (V): N 123.902 123.902 120.767 3.135 RESID 74 (V): HA 5.110 5.110 4.515 0.595 RESID 74 (V): C 171.930 171.930 174.528 -2.598 RESID 74 (V): CA 57.518 57.518 60.895 -3.377 RESID 74 (V): CB 31.688 31.688 35.157 -3.469 RESID 74 (V): H 7.921 7.921 8.491 -0.570 RESID 75 (W): N 127.148 127.148 124.161 2.987 RESID 75 (W): HA 4.999 4.999 5.147 -0.148 RESID 75 (W): C 172.241 172.241 174.997 -2.756 RESID 75 (W): CA 52.870 52.870 54.900 -2.030 RESID 75 (W): CB 30.682 30.682 32.831 -2.149 RESID 75 (W): H 9.143 9.143 8.641 0.502 RESID 76 (R): N 121.619 121.619 120.643 0.976 RESID 76 (R): HA 4.750 4.750 4.799 -0.049 RESID 76 (R): CA 53.132 53.132 55.971 -2.839 RESID 76 (R): CB 29.524 29.524 32.068 -2.544 RESID 76 (R): H 8.860 8.860 8.723 0.137 RESID 77 (G): N 110.567 110.567 111.115 -0.548 RESID 77 (G): C 168.772 168.772 172.463 -3.691 RESID 77 (G): CA 43.608 43.608 44.514 -0.906 RESID 77 (G): H 8.122 8.122 8.581 -0.459 RESID 78 (Y): N 116.722 116.722 113.795 2.927 RESID 78 (Y): HA 5.562 5.562 5.376 0.186 RESID 78 (Y): CA 53.865 53.865 56.933 -3.068 RESID 78 (Y): CB 39.626 39.626 40.526 -0.900 RESID 78 (Y): H 8.867 8.867 8.014 0.853 RESID 79 (L): N 120.628 120.628 119.490 1.138 RESID 79 (L): HA 5.577 5.577 4.986 0.591 RESID 79 (L): C 174.574 174.574 176.066 -1.492 RESID 79 (L): CA 50.530 50.530 53.722 -3.192 RESID 79 (L): CB 42.181 42.181 46.292 -4.112 RESID 79 (L): H 8.853 8.853 8.385 0.468 RESID 80 (T): N 116.583 116.583 113.347 3.236 RESID 80 (T): HA 5.573 5.573 4.753 0.820 RESID 80 (T): C 169.369 169.369 173.532 -4.163 RESID 80 (T): CA 56.194 56.194 61.101 -4.907 RESID 80 (T): CB 68.561 68.561 71.356 -2.795 RESID 80 (T): H 9.725 9.725 8.963 0.762 RESID 81 (T): N 113.045 113.045 114.039 -0.994 RESID 81 (T): HA 4.479 4.479 4.773 -0.294 RESID 81 (T): C 173.143 173.143 174.744 -1.601 RESID 81 (T): CA 58.641 58.641 62.500 -3.859 RESID 81 (T): CB 67.617 67.617 69.552 -1.935 RESID 81 (T): H 7.320 7.320 8.317 -0.997 RESID 82 (D): N 125.143 125.143 123.878 1.265 RESID 82 (D): HA 4.443 4.443 4.725 -0.282 RESID 82 (D): CA 51.987 51.987 55.645 -3.658 RESID 82 (D): CB 39.157 39.157 42.444 -3.287 RESID 82 (D): H 8.314 8.314 7.760 0.554 RESID 83 (K): N 119.224 119.224 121.691 -2.467 RESID 83 (K): HA 3.693 3.693 4.176 -0.483 RESID 83 (K): C 174.124 174.124 175.749 -1.625 RESID 83 (K): CA 52.998 52.998 56.316 -3.318 RESID 83 (K): CB 30.318 30.318 31.518 -1.200 RESID 83 (K): H 7.810 7.810 8.351 -0.541 RESID 84 (E): N 119.676 119.676 122.898 -3.222 RESID 84 (E): HA 4.130 4.130 4.444 -0.314 RESID 84 (E): C 173.418 173.418 175.126 -1.708 RESID 84 (E): CA 54.334 54.334 56.566 -2.232 RESID 84 (E): CB 27.270 27.270 30.408 -3.138 RESID 84 (E): H 8.167 8.167 8.778 -0.611 RESID 85 (V): N 118.088 118.088 121.461 -3.373 RESID 85 (V): HA 4.362 4.362 4.379 -0.017 RESID 85 (V): CA 56.822 56.822 58.794 -1.972 RESID 85 (V): CB 30.761 30.761 34.266 -3.505 RESID 85 (V): H 6.917 6.917 7.352 -0.435 RESID 87 (G): N 107.536 107.536 111.065 -3.529 RESID 87 (G): C 172.179 172.179 174.422 -2.243 RESID 87 (G): CA 43.267 43.267 44.666 -1.399 RESID 87 (G): H 8.391 8.391 8.577 -0.186 RESID 88 (L): N 118.801 118.801 123.716 -4.915 RESID 88 (L): HA 4.438 4.438 3.928 0.510 RESID 88 (L): CA 52.462 52.462 55.424 -2.962 RESID 88 (L): CB 40.821 40.821 41.623 -0.802 RESID 88 (L): H 7.177 7.177 7.631 -0.454 RESID 89 (V): N 121.225 121.225 125.630 -4.405 RESID 89 (V): HA 4.329 4.329 4.112 0.217 RESID 89 (V): CA 58.514 58.514 60.861 -2.347 RESID 89 (V): CB 31.884 31.884 32.072 -0.188 RESID 89 (V): H 8.753 8.753 8.103 0.650 RESID 90 (L): N 129.266 129.266 128.962 0.304 RESID 90 (L): HA 4.055 4.055 4.376 -0.321 RESID 90 (L): C 171.746 171.746 177.222 -5.476 RESID 90 (L): CA 53.465 53.465 55.436 -1.971 RESID 90 (L): CB 40.119 40.119 42.839 -2.720 RESID 90 (L): H 8.620 8.620 8.466 0.154 RESID 91 (M): N 126.101 126.101 124.444 1.657 RESID 91 (M): HA 4.816 4.816 4.257 0.559 RESID 91 (M): CA 50.407 50.407 55.497 -5.090 RESID 91 (M): CB 28.765 28.765 32.427 -3.662 RESID 91 (M): H 8.290 8.290 8.206 0.084 RESID 92 (Q): N 122.413 122.413 118.783 3.630 RESID 92 (Q): HA 3.929 3.929 4.327 -0.398 RESID 92 (Q): C 172.421 172.421 174.647 -2.226 RESID 92 (Q): CA 55.740 55.740 56.648 -0.908 RESID 92 (Q): CB 26.456 26.456 29.398 -2.942 RESID 92 (Q): H 8.730 8.730 8.465 0.265 RESID 93 (D): N 112.856 112.856 113.043 -0.187 RESID 93 (D): HA 4.479 4.479 4.460 0.019 RESID 93 (D): CA 51.111 51.111 54.015 -2.904 RESID 93 (D): CB 38.499 38.499 40.646 -2.147 RESID 93 (D): H 8.557 8.557 7.966 0.591 RESID 94 (L): N 117.181 117.181 121.245 -4.064 RESID 94 (L): HA 5.355 5.355 4.393 0.962 RESID 94 (L): CA 49.765 49.765 53.770 -4.005 RESID 94 (L): CB 44.663 44.663 42.590 2.074 RESID 94 (L): H 7.141 7.141 7.479 -0.338 RESID 95 (A): N 117.634 117.634 128.017 -10.383 RESID 95 (A): HA 4.536 4.536 4.540 -0.004 RESID 95 (A): C 171.930 171.930 175.383 -3.453 RESID 95 (A): CA 48.787 48.787 50.710 -1.923 RESID 95 (A): CB 20.585 20.585 21.337 -0.752 RESID 95 (A): H 8.338 8.338 7.990 0.348 RESID 96 (F): N 117.026 117.026 124.461 -7.435 RESID 96 (F): HA 5.582 5.582 5.071 0.511 RESID 96 (F): C 172.303 172.303 175.069 -2.766 RESID 96 (F): CA 54.620 54.620 56.392 -1.772 RESID 96 (F): CB 39.480 39.480 39.183 0.297 RESID 96 (F): H 9.148 9.148 8.273 0.875 RESID 97 (L): N 125.544 125.544 127.754 -2.210 RESID 97 (L): HA 5.507 5.507 4.463 1.044 RESID 97 (L): C 172.103 172.103 175.003 -2.900 RESID 97 (L): CA 50.340 50.340 55.375 -5.035 RESID 97 (L): CB 44.055 44.055 43.524 0.531 RESID 97 (L): H 9.727 9.727 8.193 1.534 RESID 98 (S): N 119.966 119.966 118.565 1.401 RESID 98 (S): HA 5.017 5.017 4.767 0.250 RESID 98 (S): CA 54.697 54.697 56.069 -1.372 RESID 98 (S): CB 63.504 63.504 65.870 -2.366 RESID 98 (S): H 9.377 9.377 7.820 1.557 RESID 99 (G): N 106.873 106.873 108.566 -1.693 RESID 99 (G): CA 42.725 42.725 45.689 -2.964 RESID 99 (G): H 8.611 8.611 7.988 0.623 RESID 100 (F): N 113.203 113.203 118.279 -5.076 RESID 100 (F): HA 4.573 4.573 4.589 -0.016 RESID 100 (F): CA 49.925 49.925 54.280 -4.355 RESID 100 (F): CB 34.871 34.871 37.375 -2.504 RESID 100 (F): H 6.247 6.247 6.406 -0.159 RESID 101 (P): HA 4.668 4.668 4.785 -0.117 RESID 101 (P): CA 60.482 60.482 61.617 -1.135 RESID 101 (P): CB 29.545 29.545 31.256 -1.711 RESID 102 (P): HA 4.800 4.800 4.565 0.235 RESID 102 (P): C 173.889 173.889 177.397 -3.508 RESID 102 (P): CA 61.121 61.121 64.556 -3.436 RESID 102 (P): CB 28.396 28.396 31.623 -3.227 RESID 103 (T): N 107.723 107.723 111.842 -4.119 RESID 103 (T): HA 4.032 4.032 4.101 -0.069 RESID 103 (T): CA 59.347 59.347 63.214 -3.867 RESID 103 (T): CB 65.694 65.694 67.872 -2.178 RESID 103 (T): H 7.083 7.083 8.257 -1.174 RESID 104 (F): N 120.962 120.962 121.497 -0.535 RESID 104 (F): HA 4.450 4.450 4.960 -0.510 RESID 104 (F): CA 55.302 55.302 56.966 -1.664 RESID 104 (F): CB 36.013 36.013 39.425 -3.412 RESID 104 (F): H 7.658 7.658 7.547 0.111 RESID 105 (K): N 121.498 121.498 121.387 0.111 RESID 105 (K): HA 4.469 4.469 4.543 -0.074 RESID 105 (K): C 172.995 172.995 175.894 -2.899 RESID 105 (K): CA 53.096 53.096 55.838 -2.742 RESID 105 (K): CB 32.327 32.327 33.565 -1.238 RESID 105 (K): H 8.578 8.578 8.440 0.138 RESID 106 (E): N 116.935 116.935 119.187 -2.252 RESID 106 (E): HA 4.870 4.870 4.587 0.283 RESID 106 (E): CA 51.743 51.743 55.218 -3.475 RESID 106 (E): CB 30.364 30.364 33.148 -2.784 RESID 106 (E): H 7.630 7.630 7.727 -0.097 RESID 107 (T): N 119.621 119.621 116.251 3.370 RESID 107 (T): HA 4.079 4.079 4.033 0.046 RESID 107 (T): CA 65.559 65.559 65.299 0.260 RESID 107 (T): CB 64.256 64.256 69.097 -4.841 RESID 107 (T): H 8.999 8.999 8.531 0.468 RESID 108 (N): N 118.158 118.158 119.447 -1.289 RESID 108 (N): HA 4.325 4.325 4.432 -0.107 RESID 108 (N): C 174.526 174.526 177.060 -2.534 RESID 108 (N): CA 53.805 53.805 56.566 -2.761 RESID 108 (N): CB 35.373 35.373 38.350 -2.977 RESID 108 (N): H 8.955 8.955 8.376 0.579 RESID 109 (Q): N 117.945 117.945 119.547 -1.602 RESID 109 (Q): HA 4.061 4.061 4.144 -0.083 RESID 109 (Q): C 175.146 175.146 177.963 -2.817 RESID 109 (Q): CA 55.349 55.349 58.780 -3.431 RESID 109 (Q): CB 26.637 26.637 28.791 -2.154 RESID 109 (Q): H 7.373 7.373 8.142 -0.769 RESID 110 (L): N 117.444 117.444 114.943 2.501 RESID 110 (L): HA 3.638 3.638 4.182 -0.544 RESID 110 (L): C 174.946 174.946 179.017 -4.071 RESID 110 (L): CA 54.047 54.047 56.834 -2.787 RESID 110 (L): CB 39.059 39.059 41.573 -2.514 RESID 110 (L): H 6.911 6.911 7.598 -0.687 RESID 111 (K): N 117.394 117.394 121.005 -3.611 RESID 111 (K): HA 3.486 3.486 4.024 -0.538 RESID 111 (K): CA 57.653 57.653 59.824 -2.171 RESID 111 (K): CB 30.445 30.445 32.450 -2.005 RESID 111 (K): H 8.114 8.114 7.675 0.439 RESID 112 (T): N 107.342 107.342 109.093 -1.751 RESID 112 (T): HA 4.087 4.087 4.336 -0.249 RESID 112 (T): C 172.243 172.243 175.274 -3.031 RESID 112 (T): CA 61.479 61.479 63.955 -2.476 RESID 112 (T): CB 66.694 66.694 68.252 -1.558 RESID 112 (T): H 7.261 7.261 8.030 -0.769 RESID 113 (K): N 118.725 118.725 119.826 -1.101 RESID 113 (K): HA 4.470 4.470 4.624 -0.154 RESID 113 (K): C 173.361 173.361 175.177 -1.816 RESID 113 (K): CA 51.574 51.574 55.212 -3.638 RESID 113 (K): CB 30.634 30.634 33.452 -2.818 RESID 113 (K): H 7.190 7.190 7.673 -0.483 RESID 114 (L): N 119.469 119.469 122.270 -2.801 RESID 114 (L): HA 4.140 4.140 4.191 -0.051 RESID 114 (L): CA 50.674 50.674 54.182 -3.508 RESID 114 (L): CB 39.043 39.043 41.444 -2.401 RESID 114 (L): H 7.116 7.116 7.200 -0.084 RESID 115 (P): HA 4.572 4.572 4.426 0.146 RESID 115 (P): C 175.325 175.325 177.463 -2.138 RESID 115 (P): CA 60.048 60.048 63.220 -3.172 RESID 115 (P): CB 29.583 29.583 32.056 -2.473 RESID 116 (E): N 125.753 125.753 117.355 8.398 RESID 116 (E): HA 4.115 4.115 3.894 0.221 RESID 116 (E): CA 56.958 56.958 59.268 -2.310 RESID 116 (E): CB 26.981 26.981 28.123 -1.142 RESID 116 (E): H 9.130 9.130 8.838 0.292 RESID 117 (N): N 115.318 115.318 117.759 -2.441 RESID 117 (N): HA 4.375 4.375 4.463 -0.088 RESID 117 (N): C 172.675 172.675 175.815 -3.140 RESID 117 (N): CA 52.663 52.663 55.933 -3.270 RESID 117 (N): CB 34.637 34.637 38.045 -3.408 RESID 117 (N): H 8.767 8.767 8.190 0.577 RESID 118 (L): N 117.316 117.316 118.380 -1.064 RESID 118 (L): HA 4.347 4.347 4.516 -0.169 RESID 118 (L): CA 53.577 53.577 53.948 -0.371 RESID 118 (L): CB 41.273 41.273 41.285 -0.012 RESID 118 (L): H 7.445 7.445 7.664 -0.219 RESID 119 (S): N 113.505 113.505 114.484 -0.979 RESID 119 (S): HA 3.871 3.871 4.591 -0.720 RESID 119 (S): C 172.947 172.947 174.966 -2.019 RESID 119 (S): CA 58.516 58.516 57.832 0.684 RESID 119 (S): CB 60.179 60.179 63.338 -3.159 RESID 119 (S): H 8.545 8.545 8.117 0.428 RESID 120 (S): N 111.486 111.486 118.448 -6.962 RESID 120 (S): HA 4.345 4.345 4.250 0.095 RESID 120 (S): CA 57.020 57.020 61.375 -4.355 RESID 120 (S): CB 60.870 60.870 63.438 -2.568 RESID 120 (S): H 7.889 7.889 8.090 -0.201 RESID 121 (K): N 118.294 118.294 119.619 -1.325 RESID 121 (K): HA 4.615 4.615 4.490 0.125 RESID 121 (K): C 173.510 173.510 174.078 -0.568 RESID 121 (K): CA 54.200 54.200 55.862 -1.662 RESID 121 (K): CB 33.891 33.891 31.995 1.896 RESID 121 (K): H 7.632 7.632 8.008 -0.376 RESID 122 (V): N 110.300 110.300 116.837 -6.537 RESID 122 (V): HA 5.213 5.213 4.966 0.247 RESID 122 (V): CA 55.452 55.452 58.987 -3.535 RESID 122 (V): CB 33.601 33.601 35.208 -1.607 RESID 122 (V): H 7.308 7.308 7.849 -0.541 RESID 123 (K): N 119.285 119.285 120.160 -0.875 RESID 123 (K): HA 4.556 4.556 4.629 -0.073 RESID 123 (K): C 173.165 173.165 173.964 -0.799 RESID 123 (K): CA 51.695 51.695 54.273 -2.578 RESID 123 (K): CB 32.894 32.894 36.562 -3.668 RESID 123 (K): H 8.740 8.740 8.449 0.291 RESID 124 (L): N 126.921 126.921 124.718 2.203 RESID 124 (L): HA 4.127 4.127 4.320 -0.193 RESID 124 (L): C 172.462 172.462 175.829 -3.367 RESID 124 (L): CA 52.549 52.549 54.974 -2.425 RESID 124 (L): CB 39.328 39.328 42.401 -3.073 RESID 124 (L): H 9.050 9.050 8.394 0.656 RESID 125 (L): N 126.099 126.099 119.361 6.738 RESID 125 (L): HA 4.317 4.317 4.749 -0.432 RESID 125 (L): C 173.981 173.981 175.779 -1.798 RESID 125 (L): CA 53.464 53.464 54.732 -1.268 RESID 125 (L): CB 39.649 39.649 42.796 -3.147 RESID 125 (L): H 8.681 8.681 8.447 0.234 RESID 126 (Q): N 113.030 113.030 117.769 -4.739 RESID 126 (Q): HA 4.371 4.371 4.581 -0.210 RESID 126 (Q): CA 52.134 52.134 55.065 -2.931 RESID 126 (Q): CB 31.027 31.027 33.973 -2.946 RESID 126 (Q): H 7.044 7.044 7.788 -0.744 RESID 127 (L): N 126.206 126.206 120.803 5.403 RESID 127 (L): HA 4.475 4.475 4.611 -0.136 RESID 127 (L): CA 52.003 52.003 53.471 -1.468 RESID 127 (L): CB 42.676 42.676 43.964 -1.288 RESID 127 (L): H 8.423 8.423 8.418 0.005 RESID 128 (Y): N 127.886 127.886 120.875 7.011 RESID 128 (Y): HA 4.921 4.921 4.763 0.158 RESID 128 (Y): CA 54.184 54.184 57.591 -3.407 RESID 128 (Y): CB 34.272 34.272 38.643 -4.371 RESID 128 (Y): H 9.060 9.060 7.928 1.132 RESID 129 (S): N 120.191 120.191 115.508 4.683 RESID 129 (S): HA 4.039 4.039 4.549 -0.510 RESID 129 (S): CA 52.327 52.327 58.513 -6.186 RESID 129 (S): CB 60.236 60.236 63.866 -3.630 RESID 129 (S): H 8.673 8.673 8.686 -0.013 RESID 130 (E): N 121.619 121.619 120.588 1.031 RESID 130 (E): HA 4.197 4.197 4.380 -0.183 RESID 130 (E): C 174.506 174.506 175.442 -0.936 RESID 130 (E): CA 56.326 56.326 57.269 -0.943 RESID 130 (E): CB 26.352 26.352 29.573 -3.221 RESID 130 (E): H 9.215 9.215 8.254 0.961 RESID 131 (A): N 119.654 119.654 123.648 -3.994 RESID 131 (A): HA 4.445 4.445 4.525 -0.080 RESID 131 (A): C 173.627 173.627 176.812 -3.185 RESID 131 (A): CA 48.899 48.899 52.026 -3.127 RESID 131 (A): CB 17.914 17.914 19.442 -1.528 RESID 131 (A): H 7.482 7.482 8.175 -0.693 RESID 132 (S): N 112.146 112.146 114.667 -2.521 RESID 132 (S): HA 3.798 3.798 4.002 -0.204 RESID 132 (S): C 170.185 170.185 172.215 -2.030 RESID 132 (S): CA 56.274 56.274 57.528 -1.254 RESID 132 (S): CB 58.940 58.940 63.894 -4.954 RESID 132 (S): H 7.971 7.971 8.209 -0.238 RESID 133 (V): N 113.757 113.757 120.295 -6.538 RESID 133 (V): HA 5.276 5.276 4.883 0.393 RESID 133 (V): C 171.163 171.163 174.711 -3.548 RESID 133 (V): CA 56.800 56.800 61.028 -4.228 RESID 133 (V): CB 34.311 34.311 33.818 0.493 RESID 133 (V): H 7.553 7.553 7.569 -0.016 RESID 134 (A): N 125.522 125.522 129.701 -4.179 RESID 134 (A): HA 5.484 5.484 4.778 0.706 RESID 134 (A): CA 47.415 47.415 51.298 -3.883 RESID 134 (A): CB 20.194 20.194 21.127 -0.933 RESID 134 (A): H 9.717 9.717 8.929 0.788 RESID 135 (L): N 124.257 124.257 121.907 2.350 RESID 135 (L): HA 4.671 4.671 4.891 -0.220 RESID 135 (L): CA 63.200 63.200 53.924 9.276 RESID 135 (L): CB 42.726 42.726 43.009 -0.283 RESID 135 (L): H 8.939 8.939 8.406 0.533 RESID 136 (L): N 125.422 125.422 126.527 -1.105 RESID 136 (L): HA 4.979 4.979 4.845 0.134 RESID 136 (L): C 171.568 171.568 175.746 -4.178 RESID 136 (L): CA 49.953 49.953 54.634 -4.681 RESID 136 (L): CB 42.798 42.798 44.194 -1.396 RESID 136 (L): H 9.236 9.236 8.100 1.136 RESID 137 (K): N 120.142 120.142 119.975 0.167 RESID 137 (K): HA 5.012 5.012 4.979 0.033 RESID 137 (K): CA 51.398 51.398 54.569 -3.171 RESID 137 (K): CB 33.145 33.145 35.573 -2.428 RESID 137 (K): H 8.807 8.807 8.500 0.307 RESID 138 (L): N 128.557 128.557 122.885 5.672 RESID 138 (L): HA 4.273 4.273 4.613 -0.340 RESID 138 (L): C 173.512 173.512 176.658 -3.146 RESID 138 (L): CA 52.289 52.289 54.529 -2.240 RESID 138 (L): CB 39.208 39.208 43.131 -3.923 RESID 138 (L): H 8.717 8.717 8.235 0.482 RESID 139 (N): N 122.417 122.417 116.729 5.688 RESID 139 (N): HA 4.332 4.332 4.682 -0.350 RESID 139 (N): C 173.325 173.325 174.784 -1.459 RESID 139 (N): CA 52.778 52.778 53.258 -0.480 RESID 139 (N): CB 34.957 34.957 39.476 -4.519 RESID 139 (N): H 8.156 8.156 8.515 -0.359 RESID 140 (N): N 117.053 117.053 120.871 -3.818 RESID 140 (N): HA 5.035 5.035 5.141 -0.106 RESID 140 (N): CA 47.711 47.711 50.126 -2.415 RESID 140 (N): CB 37.855 37.855 39.483 -1.627 RESID 140 (N): H 9.065 9.065 8.302 0.763 RESID 141 (P): HA 4.204 4.204 4.459 -0.255 RESID 141 (P): CA 62.720 62.720 63.936 -1.216 RESID 141 (P): CB 28.283 28.283 32.000 -3.717 RESID 142 (K): N 116.432 116.432 119.747 -3.315 RESID 142 (K): HA 4.207 4.207 4.238 -0.031 RESID 142 (K): C 175.296 175.296 177.687 -2.391 RESID 142 (K): CA 55.710 55.710 58.313 -2.603 RESID 142 (K): CB 29.504 29.504 32.645 -3.141 RESID 142 (K): H 8.096 8.096 8.023 0.073 RESID 143 (D): N 118.624 118.624 118.800 -0.176 RESID 143 (D): HA 4.578 4.578 4.981 -0.403 RESID 143 (D): CA 53.559 53.559 53.179 0.379 RESID 143 (D): CB 38.271 38.271 41.017 -2.746 RESID 143 (D): H 8.263 8.263 8.685 -0.422 RESID 144 (F): N 120.181 120.181 121.645 -1.464 RESID 144 (F): HA 3.794 3.794 4.013 -0.219 RESID 144 (F): CA 60.081 60.081 62.001 -1.920 RESID 144 (F): CB 36.538 36.538 39.255 -2.717 RESID 144 (F): H 7.802 7.802 7.866 -0.064 RESID 145 (Q): N 116.568 116.568 115.670 0.898 RESID 145 (Q): HA 3.996 3.996 3.660 0.336 RESID 145 (Q): C 175.416 175.416 177.047 -1.631 RESID 145 (Q): CA 56.261 56.261 57.336 -1.075 RESID 145 (Q): CB 25.574 25.574 28.102 -2.528 RESID 145 (Q): H 8.160 8.160 8.385 -0.225 RESID 146 (E): N 118.425 118.425 120.374 -1.949 RESID 146 (E): HA 4.079 4.079 4.188 -0.109 RESID 146 (E): C 176.044 176.044 178.947 -2.903 RESID 146 (E): CA 55.748 55.748 57.903 -2.155 RESID 146 (E): CB 27.020 27.020 29.596 -2.576 RESID 146 (E): H 7.687 7.687 7.724 -0.037 RESID 147 (L): N 119.274 119.274 121.553 -2.279 RESID 147 (L): HA 3.974 3.974 3.923 0.051 RESID 147 (L): CA 54.492 54.492 58.211 -3.719 RESID 147 (L): CB 39.483 39.483 41.828 -2.345 RESID 147 (L): H 7.906 7.906 8.604 -0.698 RESID 148 (N): N 115.796 115.796 115.295 0.501 RESID 148 (N): HA 4.416 4.416 4.372 0.044 RESID 148 (N): CA 51.937 51.937 55.750 -3.813 RESID 148 (N): CB 37.015 37.015 38.695 -1.680 RESID 148 (N): H 7.831 7.831 7.572 0.259 RESID 149 (K): N 118.676 118.676 116.473 2.203 RESID 149 (K): HA 4.213 4.213 4.564 -0.351 RESID 149 (K): CA 54.505 54.505 55.388 -0.883 RESID 149 (K): CB 30.369 30.369 32.837 -2.468 RESID 149 (K): H 7.563 7.563 7.750 -0.187 RESID 150 (Q): N 119.042 119.042 118.676 0.366 RESID 150 (Q): HA 4.244 4.244 4.115 0.129 RESID 150 (Q): CA 53.800 53.800 57.092 -3.292 RESID 150 (Q): CB 26.378 26.378 28.042 -1.664 RESID 150 (Q): H 7.916 7.916 7.762 0.154 RESID 151 (T): N 113.584 113.584 111.491 2.093 RESID 151 (T): HA 4.249 4.249 4.574 -0.325 RESID 151 (T): CA 60.157 60.157 60.563 -0.406 RESID 151 (T): CB 66.718 66.718 70.481 -3.763 RESID 151 (T): H 8.035 8.035 7.668 0.367 RESID 152 (K): N 121.773 121.773 118.081 3.692 RESID 152 (K): HA 4.262 4.262 4.409 -0.147 RESID 152 (K): C 174.612 174.612 176.267 -1.655 RESID 152 (K): CA 54.295 54.295 56.934 -2.639 RESID 152 (K): CB 30.028 30.028 32.620 -2.592 RESID 152 (K): H 8.072 8.072 8.579 -0.507 RESID 153 (K): N 119.573 119.573 116.796 2.777 RESID 153 (K): HA 4.217 4.217 4.395 -0.178 RESID 153 (K): C 173.729 173.729 176.012 -2.283 RESID 153 (K): CA 54.498 54.498 55.869 -1.371 RESID 153 (K): CB 29.906 29.906 31.516 -1.610 RESID 153 (K): H 8.035 8.035 7.710 0.325 RESID 154 (N): N 116.954 116.954 117.132 -0.178 RESID 154 (N): HA 4.769 4.769 4.243 0.526 RESID 154 (N): CA 51.500 51.500 54.881 -3.381 RESID 154 (N): CB 36.417 36.417 38.307 -1.890 RESID 154 (N): H 8.115 8.115 8.092 0.023 RESID 155 (M): N 121.588 121.588 116.352 5.236 RESID 155 (M): HA 4.728 4.728 4.947 -0.219 RESID 155 (M): C 171.622 171.622 174.054 -2.432 RESID 155 (M): CA 52.041 52.041 54.345 -2.304 RESID 155 (M): CB 31.515 31.515 36.288 -4.773 RESID 155 (M): H 8.247 8.247 8.289 -0.042 RESID 156 (T): N 112.525 112.525 110.705 1.820 RESID 156 (T): HA 5.246 5.246 5.168 0.078 RESID 156 (T): C 171.869 171.869 172.998 -1.129 RESID 156 (T): CA 57.090 57.090 60.499 -3.409 RESID 156 (T): CB 70.166 70.166 71.760 -1.595 RESID 156 (T): H 7.868 7.868 8.261 -0.393 RESID 157 (I): N 118.302 118.302 121.864 -3.562 RESID 157 (I): HA 4.239 4.239 4.481 -0.242 RESID 157 (I): C 172.628 172.628 175.957 -3.329 RESID 157 (I): CA 59.052 59.052 60.763 -1.711 RESID 157 (I): CB 39.243 39.243 40.945 -1.702 RESID 157 (I): H 8.386 8.386 8.870 -0.484 RESID 158 (D): N 128.218 128.218 128.160 0.058 RESID 158 (D): HA 4.337 4.337 4.422 -0.085 RESID 158 (D): C 173.321 173.321 175.894 -2.573 RESID 158 (D): CA 52.762 52.762 55.242 -2.480 RESID 158 (D): CB 37.115 37.115 40.383 -3.268 RESID 158 (D): H 9.300 9.300 9.467 -0.167 RESID 159 (G): N 102.560 102.560 102.521 0.039 RESID 159 (G): CA 42.883 42.883 45.199 -2.316 RESID 159 (G): H 8.469 8.469 8.414 0.055 RESID 160 (K): N 121.770 121.770 122.614 -0.844 RESID 160 (K): HA 4.566 4.566 4.603 -0.037 RESID 160 (K): C 172.868 172.868 175.596 -2.728 RESID 160 (K): CA 52.688 52.688 54.367 -1.679 RESID 160 (K): CB 30.130 30.130 33.769 -3.639 RESID 160 (K): H 8.034 8.034 7.941 0.093 RESID 161 (E): N 123.150 123.150 125.620 -2.470 RESID 161 (E): HA 4.266 4.266 5.045 -0.779 RESID 161 (E): C 173.610 173.610 176.287 -2.677 RESID 161 (E): CA 54.388 54.388 57.005 -2.617 RESID 161 (E): CB 28.018 28.018 30.490 -2.472 RESID 161 (E): H 8.551 8.551 8.730 -0.179 RESID 162 (L): N 123.255 123.255 117.483 5.772 RESID 162 (L): HA 4.939 4.939 4.788 0.151 RESID 162 (L): C 173.609 173.609 174.455 -0.846 RESID 162 (L): CA 50.918 50.918 54.224 -3.306 RESID 162 (L): CB 41.030 41.030 45.039 -4.009 RESID 162 (L): H 8.332 8.332 7.994 0.338 RESID 163 (T): N 115.587 115.587 112.665 2.922 RESID 163 (T): HA 4.536 4.536 4.716 -0.180 RESID 163 (T): C 170.428 170.428 173.282 -2.854 RESID 163 (T): CA 59.334 59.334 61.660 -2.326 RESID 163 (T): CB 68.883 68.883 72.264 -3.381 RESID 163 (T): H 8.541 8.541 7.884 0.657 RESID 164 (I): N 127.058 127.058 125.265 1.793 RESID 164 (I): HA 5.164 5.164 4.298 0.866 RESID 164 (I): CA 56.814 56.814 61.103 -4.289 RESID 164 (I): CB 37.130 37.130 39.656 -2.526 RESID 164 (I): H 8.871 8.871 8.544 0.327 RESID 165 (S): N 122.727 122.727 121.147 1.580 RESID 165 (S): HA 5.305 5.305 5.001 0.304 RESID 165 (S): CA 53.505 53.505 55.998 -2.493 RESID 165 (S): CB 61.937 61.937 63.925 -1.988 RESID 165 (S): H 9.327 9.327 8.951 0.376 RESID 166 (P): HA 4.320 4.320 4.530 -0.210 RESID 166 (P): C 170.973 170.973 175.017 -4.044 RESID 166 (P): CA 60.363 60.363 62.958 -2.595 RESID 166 (P): CB 29.866 29.866 32.494 -2.628 RESID 167 (A): N 120.909 120.909 122.290 -1.381 RESID 167 (A): HA 4.809 4.809 4.636 0.173 RESID 167 (A): CA 47.629 47.629 50.676 -3.047 RESID 167 (A): CB 20.021 20.021 22.250 -2.229 RESID 167 (A): H 8.258 8.258 7.797 0.461 RESID 168 (Y): N 117.928 117.928 118.540 -0.612 RESID 168 (Y): HA 5.123 5.123 5.172 -0.049 RESID 168 (Y): C 171.450 171.450 173.620 -2.170 RESID 168 (Y): CA 53.412 53.412 56.507 -3.095 RESID 168 (Y): CB 40.023 40.023 42.083 -2.060 RESID 168 (Y): H 8.300 8.300 8.038 0.262 RESID 169 (L): N 123.466 123.466 121.488 1.978 RESID 169 (L): HA 5.030 5.030 4.540 0.490 RESID 169 (L): C 172.024 172.024 174.637 -2.613 RESID 169 (L): CA 51.286 51.286 54.172 -2.886 RESID 169 (L): CB 42.944 42.944 43.750 -0.806 RESID 169 (L): H 9.295 9.295 8.574 0.721 RESID 170 (L): N 126.697 126.697 126.649 0.048 RESID 170 (L): HA 4.618 4.618 4.419 0.199 RESID 170 (L): CA 50.887 50.887 53.751 -2.864 RESID 170 (L): CB 42.678 42.678 44.193 -1.515 RESID 170 (L): H 8.660 8.660 7.825 0.835 RESID 171 (W): N 124.921 124.921 120.755 4.166 RESID 171 (W): HA 5.088 5.088 4.833 0.255 RESID 171 (W): C 172.381 172.381 175.378 -2.997 RESID 171 (W): CA 54.029 54.029 53.571 0.458 RESID 171 (W): CB 28.203 28.203 29.492 -1.289 RESID 171 (W): H 8.373 8.373 8.247 0.126 N HA C CA CB H RESID 6 (L): -3.882 0.204 -3.361 -2.664 -1.770 -0.125 RESID 7 (V): 2.535 0.515 -1.879 -3.183 -3.291 0.972 RESID 8 (L): 8.340 0.351 -2.394 -1.650 -3.667 0.866 RESID 9 (D): 1.086 0.003 ----- -3.480 1.035 0.277 RESID 10 (P): ----- 0.745 -2.488 -1.589 -0.597 ----- RESID 11 (A): -2.959 -0.490 0.687 -1.872 -4.198 -0.688 RESID 12 (L): -0.339 -0.465 ----- -1.597 -5.134 0.156 RESID 13 (P): ----- -0.300 ----- -1.822 -2.808 ----- RESID 14 (A): 0.786 -0.092 -3.288 -2.764 -2.219 -0.047 RESID 15 (N): -3.009 -0.092 -2.370 -3.468 -3.527 -0.266 RESID 16 (I): 2.591 -0.069 ----- -3.107 -4.072 0.020 RESID 17 (T): 4.306 0.221 -2.334 -3.002 -1.851 0.618 RESID 18 (L): -0.276 -0.296 -1.065 -1.238 -1.386 0.244 RESID 19 (K): -2.567 -0.195 ----- -1.947 -3.291 0.182 RESID 20 (D): -1.006 -0.173 -2.196 -1.548 -3.474 -0.338 RESID 21 (L): -1.835 -0.100 ----- -3.033 -2.308 -0.352 RESID 23 (S): -3.072 0.048 ----- -2.750 -2.778 -0.129 RESID 24 (L): 4.463 0.038 ----- -1.546 -1.455 0.302 RESID 25 (Y): 1.128 -0.438 ----- -1.978 -0.455 0.944 RESID 26 (P): ----- 0.170 -2.054 -2.130 -2.446 ----- RESID 27 (S): -3.808 0.324 ----- -3.717 -2.215 0.319 RESID 28 (F): 0.700 0.137 ----- -5.315 -5.609 0.354 RESID 29 (H): -2.264 0.037 -4.043 -2.610 -1.871 -0.395 RESID 30 (S): -0.173 0.460 -1.812 -3.805 -3.020 0.769 RESID 31 (A): 2.715 -0.680 ----- -0.889 -3.000 0.502 RESID 32 (S): 0.471 -0.094 -1.724 -2.587 -2.611 0.631 RESID 33 (D): -2.627 -0.227 -2.464 -2.176 -2.550 -0.089 RESID 34 (I): -2.739 0.528 -3.354 -3.382 -3.362 0.354 RESID 35 (F): 1.238 -0.116 ----- -2.909 -2.728 -0.236 RESID 36 (N): -2.280 0.829 ----- -4.199 -2.239 0.086 RESID 37 (V): -1.981 -0.030 -2.214 -3.334 -1.320 0.512 RESID 38 (A): 3.988 -0.171 ----- -0.926 -5.176 0.819 RESID 39 (K): 2.643 -0.400 ----- -2.619 -2.476 0.337 RESID 40 (P): ----- -0.289 -2.392 -2.246 -2.821 ----- RESID 41 (K): -2.253 -0.336 ----- -1.098 -4.188 0.234 RESID 42 (N): -3.333 -0.116 ----- -1.858 -2.456 0.105 RESID 43 (P): ----- 0.052 -3.300 -2.039 -2.442 ----- RESID 44 (S): 0.190 0.079 ----- -2.519 -2.689 -0.619 RESID 45 (T): 0.423 0.144 -3.811 -3.151 -2.503 0.474 RESID 46 (N): -6.140 0.721 -2.460 -5.305 -0.608 -0.510 RESID 47 (V): -0.577 -0.402 -1.590 -2.167 -3.152 0.417 RESID 48 (S): 1.611 0.396 ----- -1.624 -2.785 0.344 RESID 49 (V): 5.845 0.273 -3.000 -2.074 -5.215 0.646 RESID 50 (V): 5.765 -0.334 -2.414 -1.843 -5.416 0.780 RESID 51 (V): 1.877 -0.085 ----- -2.556 -2.818 -0.544 RESID 52 (F): -4.056 0.070 ----- 1.442 0.049 -0.405 RESID 53 (D): -2.503 0.114 -1.342 -2.864 -2.494 0.700 RESID 54 (S): -0.329 0.252 ----- -3.378 -0.106 -0.020 RESID 55 (T): 3.918 -0.282 -2.390 -0.606 -3.061 0.558 RESID 56 (K): 3.414 -0.064 -1.533 -2.084 -2.694 0.039 RESID 57 (D): 1.714 -0.409 ----- -0.726 -5.777 -0.204 RESID 58 (V): 0.041 -0.494 ----- -3.868 -3.055 -0.981 RESID 59 (E): 2.537 -0.068 ----- -2.789 -2.553 0.104 RESID 60 (D): 0.199 -0.036 ----- -2.154 -2.947 0.630 RESID 61 (A): 2.432 0.262 -1.364 -2.074 0.026 -0.158 RESID 62 (H): 1.203 -0.414 ----- -1.160 -0.176 1.081 RESID 63 (S): -1.124 -0.158 -3.297 -1.584 -2.440 0.668 RESID 64 (G): -2.545 ----- ----- -3.789 ----- -0.349 RESID 65 (L): 3.037 -0.438 ----- -1.059 -2.090 -0.074 RESID 66 (L): 0.744 -0.028 ----- -3.018 -1.160 -0.092 RESID 67 (K): 0.995 -0.277 ----- -1.371 -3.097 0.559 RESID 68 (G): -0.564 ----- -2.624 -2.334 ----- -0.453 RESID 69 (N): -0.223 -0.061 -1.801 -3.470 -3.147 -0.079 RESID 70 (S): 1.545 -0.190 -1.193 -1.772 -2.995 0.397 RESID 71 (R): 1.042 -0.287 ----- -2.013 -2.452 -0.309 RESID 72 (Q): 3.062 -0.033 -2.270 -1.477 -2.697 0.282 RESID 73 (T): 5.890 -0.148 -3.052 -1.110 -3.715 0.653 RESID 74 (V): 3.135 0.595 -2.598 -3.377 -3.469 -0.570 RESID 75 (W): 2.987 -0.148 -2.756 -2.030 -2.149 0.502 RESID 76 (R): 0.976 -0.049 ----- -2.839 -2.544 0.137 RESID 77 (G): -0.548 ----- -3.691 -0.906 ----- -0.459 RESID 78 (Y): 2.927 0.186 ----- -3.068 -0.900 0.853 RESID 79 (L): 1.138 0.591 -1.492 -3.192 -4.112 0.468 RESID 80 (T): 3.236 0.820 -4.163 -4.907 -2.795 0.762 RESID 81 (T): -0.994 -0.294 -1.601 -3.859 -1.935 -0.997 RESID 82 (D): 1.265 -0.282 ----- -3.658 -3.287 0.554 RESID 83 (K): -2.467 -0.483 -1.625 -3.318 -1.200 -0.541 RESID 84 (E): -3.222 -0.314 -1.708 -2.232 -3.138 -0.611 RESID 85 (V): -3.373 -0.017 ----- -1.972 -3.505 -0.435 RESID 87 (G): -3.529 ----- -2.243 -1.399 ----- -0.186 RESID 88 (L): -4.915 0.510 ----- -2.962 -0.802 -0.454 RESID 89 (V): -4.405 0.217 ----- -2.347 -0.188 0.650 RESID 90 (L): 0.304 -0.321 -5.476 -1.971 -2.720 0.154 RESID 91 (M): 1.657 0.559 ----- -5.090 -3.662 0.084 RESID 92 (Q): 3.630 -0.398 -2.226 -0.908 -2.942 0.265 RESID 93 (D): -0.187 0.019 ----- -2.904 -2.147 0.591 RESID 94 (L): -4.064 0.962 ----- -4.005 2.074 -0.338 RESID 95 (A): -10.383 -0.004 -3.453 -1.923 -0.752 0.348 RESID 96 (F): -7.435 0.511 -2.766 -1.772 0.297 0.875 RESID 97 (L): -2.210 1.044 -2.900 -5.035 0.531 1.534 RESID 98 (S): 1.401 0.250 ----- -1.372 -2.366 1.557 RESID 99 (G): -1.693 ----- ----- -2.964 ----- 0.623 RESID 100 (F): -5.076 -0.016 ----- -4.355 -2.504 -0.159 RESID 101 (P): ----- -0.117 ----- -1.135 -1.711 ----- RESID 102 (P): ----- 0.235 -3.508 -3.436 -3.227 ----- RESID 103 (T): -4.119 -0.069 ----- -3.867 -2.178 -1.174 RESID 104 (F): -0.535 -0.510 ----- -1.664 -3.412 0.111 RESID 105 (K): 0.111 -0.074 -2.899 -2.742 -1.238 0.138 RESID 106 (E): -2.252 0.283 ----- -3.475 -2.784 -0.097 RESID 107 (T): 3.370 0.046 ----- 0.260 -4.841 0.468 RESID 108 (N): -1.289 -0.107 -2.534 -2.761 -2.977 0.579 RESID 109 (Q): -1.602 -0.083 -2.817 -3.431 -2.154 -0.769 RESID 110 (L): 2.501 -0.544 -4.071 -2.787 -2.514 -0.687 RESID 111 (K): -3.611 -0.538 ----- -2.171 -2.005 0.439 RESID 112 (T): -1.751 -0.249 -3.031 -2.476 -1.558 -0.769 RESID 113 (K): -1.101 -0.154 -1.816 -3.638 -2.818 -0.483 RESID 114 (L): -2.801 -0.051 ----- -3.508 -2.401 -0.084 RESID 115 (P): ----- 0.146 -2.138 -3.172 -2.473 ----- RESID 116 (E): 8.398 0.221 ----- -2.310 -1.142 0.292 RESID 117 (N): -2.441 -0.088 -3.140 -3.270 -3.408 0.577 RESID 118 (L): -1.064 -0.169 ----- -0.371 -0.012 -0.219 RESID 119 (S): -0.979 -0.720 -2.019 0.684 -3.159 0.428 RESID 120 (S): -6.962 0.095 ----- -4.355 -2.568 -0.201 RESID 121 (K): -1.325 0.125 -0.568 -1.662 1.896 -0.376 RESID 122 (V): -6.537 0.247 ----- -3.535 -1.607 -0.541 RESID 123 (K): -0.875 -0.073 -0.799 -2.578 -3.668 0.291 RESID 124 (L): 2.203 -0.193 -3.367 -2.425 -3.073 0.656 RESID 125 (L): 6.738 -0.432 -1.798 -1.268 -3.147 0.234 RESID 126 (Q): -4.739 -0.210 ----- -2.931 -2.946 -0.744 RESID 127 (L): 5.403 -0.136 ----- -1.468 -1.288 0.005 RESID 128 (Y): 7.011 0.158 ----- -3.407 -4.371 1.132 RESID 129 (S): 4.683 -0.510 ----- -6.186 -3.630 -0.013 RESID 130 (E): 1.031 -0.183 -0.936 -0.943 -3.221 0.961 RESID 131 (A): -3.994 -0.080 -3.185 -3.127 -1.528 -0.693 RESID 132 (S): -2.521 -0.204 -2.030 -1.254 -4.954 -0.238 RESID 133 (V): -6.538 0.393 -3.548 -4.228 0.493 -0.016 RESID 134 (A): -4.179 0.706 ----- -3.883 -0.933 0.788 RESID 135 (L): 2.350 -0.220 ----- 9.276 -0.283 0.533 RESID 136 (L): -1.105 0.134 -4.178 -4.681 -1.396 1.136 RESID 137 (K): 0.167 0.033 ----- -3.171 -2.428 0.307 RESID 138 (L): 5.672 -0.340 -3.146 -2.240 -3.923 0.482 RESID 139 (N): 5.688 -0.350 -1.459 -0.480 -4.519 -0.359 RESID 140 (N): -3.818 -0.106 ----- -2.415 -1.627 0.763 RESID 141 (P): ----- -0.255 ----- -1.216 -3.717 ----- RESID 142 (K): -3.315 -0.031 -2.391 -2.603 -3.141 0.073 RESID 143 (D): -0.176 -0.403 ----- 0.379 -2.746 -0.422 RESID 144 (F): -1.464 -0.219 ----- -1.920 -2.717 -0.064 RESID 145 (Q): 0.898 0.336 -1.631 -1.075 -2.528 -0.225 RESID 146 (E): -1.949 -0.109 -2.903 -2.155 -2.576 -0.037 RESID 147 (L): -2.279 0.051 ----- -3.719 -2.345 -0.698 RESID 148 (N): 0.501 0.044 ----- -3.813 -1.680 0.259 RESID 149 (K): 2.203 -0.351 ----- -0.883 -2.468 -0.187 RESID 150 (Q): 0.366 0.129 ----- -3.292 -1.664 0.154 RESID 151 (T): 2.093 -0.325 ----- -0.406 -3.763 0.367 RESID 152 (K): 3.692 -0.147 -1.655 -2.639 -2.592 -0.507 RESID 153 (K): 2.777 -0.178 -2.283 -1.371 -1.610 0.325 RESID 154 (N): -0.178 0.526 ----- -3.381 -1.890 0.023 RESID 155 (M): 5.236 -0.219 -2.432 -2.304 -4.773 -0.042 RESID 156 (T): 1.820 0.078 -1.129 -3.409 -1.595 -0.393 RESID 157 (I): -3.562 -0.242 -3.329 -1.711 -1.702 -0.484 RESID 158 (D): 0.058 -0.085 -2.573 -2.480 -3.268 -0.167 RESID 159 (G): 0.039 ----- ----- -2.316 ----- 0.055 RESID 160 (K): -0.844 -0.037 -2.728 -1.679 -3.639 0.093 RESID 161 (E): -2.470 -0.779 -2.677 -2.617 -2.472 -0.179 RESID 162 (L): 5.772 0.151 -0.846 -3.306 -4.009 0.338 RESID 163 (T): 2.922 -0.180 -2.854 -2.326 -3.381 0.657 RESID 164 (I): 1.793 0.866 ----- -4.289 -2.526 0.327 RESID 165 (S): 1.580 0.304 ----- -2.493 -1.988 0.376 RESID 166 (P): ----- -0.210 -4.044 -2.595 -2.628 ----- RESID 167 (A): -1.381 0.173 ----- -3.047 -2.229 0.461 RESID 168 (Y): -0.612 -0.049 -2.170 -3.095 -2.060 0.262 RESID 169 (L): 1.978 0.490 -2.613 -2.886 -0.806 0.721 RESID 170 (L): 0.048 0.199 ----- -2.864 -1.515 0.835 RESID 171 (W): 4.166 0.255 -2.997 0.458 -1.289 0.126 DATA CS_STAT_INFO N RMS: 3.258 ppm Count: 155 Average Difference: 0.004 +/- 3.268 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 159 Average Difference: 0.012 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 2.635 ppm Count: 87 Average Difference: 2.459 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 2.848 ppm Count: 165 Average Difference: 2.414 +/- 1.517 ppm DATA CS_STAT_INFO CB RMS: 2.795 ppm Count: 159 Average Difference: 2.447 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 155 Average Difference: -0.130 +/- 0.514 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 122.244 -6.573 RESID 5 (M): HA 5.358 5.358 4.907 0.452 RESID 5 (M): C 171.746 171.746 174.020 -2.274 RESID 5 (M): CA 51.440 51.440 54.911 -3.471 RESID 5 (M): CB 33.375 33.375 37.600 -4.226 RESID 5 (M): H 8.283 8.283 7.576 0.707 RESID 6 (L): N 117.137 117.137 122.395 -5.258 RESID 6 (L): HA 5.142 5.142 4.921 0.221 RESID 6 (L): C 172.261 172.261 174.353 -2.092 RESID 6 (L): CA 50.824 50.824 53.793 -2.969 RESID 6 (L): CB 43.167 43.167 45.628 -2.461 RESID 6 (L): H 8.686 8.686 8.662 0.024 RESID 7 (V): N 120.735 120.735 118.868 1.867 RESID 7 (V): HA 4.865 4.865 4.655 0.210 RESID 7 (V): C 172.221 172.221 174.189 -1.968 RESID 7 (V): CA 58.057 58.057 59.896 -1.839 RESID 7 (V): CB 31.724 31.724 34.603 -2.880 RESID 7 (V): H 9.037 9.037 9.116 -0.079 RESID 8 (L): N 127.265 127.265 114.155 13.110 RESID 8 (L): HA 5.023 5.023 4.741 0.282 RESID 8 (L): C 171.788 171.788 174.323 -2.535 RESID 8 (L): CA 51.347 51.347 53.770 -2.423 RESID 8 (L): CB 41.164 41.164 45.104 -3.940 RESID 8 (L): H 9.268 9.268 8.475 0.793 RESID 9 (D): N 121.012 121.012 119.417 1.595 RESID 9 (D): HA 4.909 4.909 5.038 -0.129 RESID 9 (D): CA 47.124 47.124 50.590 -3.466 RESID 9 (D): CB 42.409 42.409 41.010 1.399 RESID 9 (D): H 7.994 7.994 8.128 -0.134 RESID 10 (P): HA 5.291 5.291 4.600 0.691 RESID 10 (P): C 172.808 172.808 175.766 -2.958 RESID 10 (P): CA 60.590 60.590 62.158 -1.569 RESID 10 (P): CB 32.641 32.641 33.102 -0.461 RESID 11 (A): N 117.635 117.635 120.317 -2.682 RESID 11 (A): HA 4.142 4.142 4.409 -0.267 RESID 11 (A): C 176.261 176.261 176.288 -0.027 RESID 11 (A): CA 49.568 49.568 52.349 -2.781 RESID 11 (A): CB 17.008 17.008 19.074 -2.066 RESID 11 (A): H 7.596 7.596 8.212 -0.616 RESID 12 (L): N 120.438 120.438 123.239 -2.801 RESID 12 (L): HA 4.373 4.373 4.487 -0.114 RESID 12 (L): CA 50.650 50.650 53.667 -3.018 RESID 12 (L): CB 38.144 38.144 41.289 -3.145 RESID 12 (L): H 8.534 8.534 8.182 0.352 RESID 13 (P): HA 4.324 4.324 4.548 -0.224 RESID 13 (P): CA 60.434 60.434 62.016 -1.581 RESID 13 (P): CB 29.851 29.851 32.572 -2.721 RESID 14 (A): N 123.184 123.184 119.267 3.917 RESID 14 (A): HA 4.020 4.020 4.213 -0.193 RESID 14 (A): C 174.793 174.793 177.458 -2.665 RESID 14 (A): CA 51.423 51.423 53.204 -1.781 RESID 14 (A): CB 16.195 16.195 17.888 -1.693 RESID 14 (A): H 8.455 8.455 8.381 0.074 RESID 15 (N): N 111.259 111.259 117.625 -6.366 RESID 15 (N): HA 4.521 4.521 4.849 -0.328 RESID 15 (N): C 172.375 172.375 174.110 -1.735 RESID 15 (N): CA 50.473 50.473 52.757 -2.284 RESID 15 (N): CB 34.851 34.851 39.876 -5.025 RESID 15 (N): H 8.012 8.012 7.599 0.413 RESID 16 (I): N 121.194 121.194 120.134 1.060 RESID 16 (I): HA 4.212 4.212 4.448 -0.236 RESID 16 (I): CA 57.399 57.399 59.863 -2.464 RESID 16 (I): CB 34.110 34.110 40.514 -6.404 RESID 16 (I): H 7.367 7.367 7.609 -0.242 RESID 17 (T): N 117.674 117.674 112.569 5.105 RESID 17 (T): HA 4.710 4.710 4.571 0.139 RESID 17 (T): C 173.078 173.078 175.291 -2.213 RESID 17 (T): CA 57.222 57.222 60.304 -3.082 RESID 17 (T): CB 69.717 69.717 71.372 -1.655 RESID 17 (T): H 8.577 8.577 7.872 0.705 RESID 18 (L): N 121.057 121.057 122.128 -1.071 RESID 18 (L): HA 3.908 3.908 3.991 -0.083 RESID 18 (L): C 176.674 176.674 177.404 -0.730 RESID 18 (L): CA 55.664 55.664 57.329 -1.665 RESID 18 (L): CB 39.586 39.586 41.920 -2.334 RESID 18 (L): H 8.778 8.778 8.597 0.181 RESID 19 (K): N 115.813 115.813 117.740 -1.927 RESID 19 (K): HA 4.024 4.024 4.112 -0.088 RESID 19 (K): CA 55.761 55.761 58.409 -2.648 RESID 19 (K): CB 29.572 29.572 32.557 -2.985 RESID 19 (K): H 7.850 7.850 7.578 0.272 RESID 20 (D): N 116.001 116.001 118.416 -2.415 RESID 20 (D): HA 4.666 4.666 4.568 0.098 RESID 20 (D): C 174.838 174.838 178.307 -3.469 RESID 20 (D): CA 52.567 52.567 55.699 -3.131 RESID 20 (D): CB 40.229 40.229 41.113 -0.884 RESID 20 (D): H 7.498 7.498 8.065 -0.567 RESID 21 (L): N 121.133 121.133 123.474 -2.341 RESID 21 (L): HA 4.147 4.147 4.096 0.051 RESID 21 (L): CA 57.000 57.000 59.653 -2.653 RESID 21 (L): CB 38.071 38.071 40.274 -2.203 RESID 21 (L): H 7.695 7.695 7.638 0.057 RESID 23 (S): N 110.815 110.815 114.987 -4.172 RESID 23 (S): HA 4.214 4.214 4.237 -0.023 RESID 23 (S): CA 57.932 57.932 60.932 -3.000 RESID 23 (S): CB 60.396 60.396 63.262 -2.866 RESID 23 (S): H 7.532 7.532 7.523 0.009 RESID 24 (L): N 121.943 121.943 118.506 3.437 RESID 24 (L): HA 4.126 4.126 4.190 -0.064 RESID 24 (L): CA 53.663 53.663 55.519 -1.856 RESID 24 (L): CB 41.869 41.869 42.888 -1.019 RESID 24 (L): H 7.348 7.348 7.132 0.216 RESID 25 (Y): N 116.328 116.328 117.889 -1.561 RESID 25 (Y): HA 4.591 4.591 4.908 -0.317 RESID 25 (Y): CA 52.362 52.362 53.780 -1.418 RESID 25 (Y): CB 37.213 37.213 37.264 -0.050 RESID 25 (Y): H 7.966 7.966 7.260 0.706 RESID 26 (P): HA 4.590 4.590 4.441 0.149 RESID 26 (P): C 176.422 176.422 178.745 -2.323 RESID 26 (P): CA 62.659 62.659 65.044 -2.385 RESID 26 (P): CB 29.398 29.398 32.096 -2.697 RESID 27 (S): N 111.342 111.342 112.887 -1.545 RESID 27 (S): HA 4.613 4.613 4.581 0.032 RESID 27 (S): CA 57.586 57.586 61.158 -3.572 RESID 27 (S): CB 60.346 60.346 62.694 -2.349 RESID 27 (S): H 8.830 8.830 8.508 0.322 RESID 28 (F): N 122.984 122.984 121.189 1.795 RESID 28 (F): HA 4.992 4.992 4.819 0.173 RESID 28 (F): CA 52.579 52.579 56.605 -4.026 RESID 28 (F): CB 32.661 32.661 38.255 -5.593 RESID 28 (F): H 8.753 8.753 8.111 0.642 RESID 29 (H): N 116.556 116.556 118.580 -2.024 RESID 29 (H): HA 4.298 4.298 4.278 0.020 RESID 29 (H): C 172.282 172.282 175.980 -3.698 RESID 29 (H): CA 55.941 55.941 59.071 -3.130 RESID 29 (H): CB 26.656 26.656 28.885 -2.229 RESID 29 (H): H 7.451 7.451 7.874 -0.423 RESID 30 (S): N 115.482 115.482 113.746 1.736 RESID 30 (S): HA 4.611 4.611 4.212 0.399 RESID 30 (S): C 171.589 171.589 174.318 -2.729 RESID 30 (S): CA 55.239 55.239 58.213 -2.974 RESID 30 (S): CB 60.267 60.267 63.338 -3.071 RESID 30 (S): H 8.696 8.696 7.241 1.455 RESID 31 (A): N 125.327 125.327 124.130 1.197 RESID 31 (A): HA 3.312 3.312 3.724 -0.412 RESID 31 (A): CA 50.502 50.502 51.533 -1.031 RESID 31 (A): CB 16.312 16.312 18.700 -2.388 RESID 31 (A): H 7.605 7.605 7.335 0.270 RESID 32 (S): N 115.142 115.142 117.433 -2.291 RESID 32 (S): HA 4.487 4.487 4.427 0.060 RESID 32 (S): C 171.869 171.869 173.874 -2.005 RESID 32 (S): CA 55.612 55.612 58.724 -3.112 RESID 32 (S): CB 62.147 62.147 63.552 -1.405 RESID 32 (S): H 8.949 8.949 8.164 0.785 RESID 33 (D): N 116.955 116.955 119.502 -2.547 RESID 33 (D): HA 4.680 4.680 4.813 -0.133 RESID 33 (D): C 170.979 170.979 173.875 -2.896 RESID 33 (D): CA 51.502 51.502 53.807 -2.305 RESID 33 (D): CB 41.889 41.889 44.657 -2.768 RESID 33 (D): H 7.385 7.385 7.371 0.014 RESID 34 (I): N 116.837 116.837 119.131 -2.294 RESID 34 (I): HA 5.268 5.268 4.832 0.436 RESID 34 (I): C 170.527 170.527 173.730 -3.203 RESID 34 (I): CA 56.469 56.469 59.559 -3.090 RESID 34 (I): CB 38.344 38.344 41.962 -3.618 RESID 34 (I): H 8.690 8.690 8.255 0.435 RESID 35 (F): N 121.424 121.424 121.372 0.052 RESID 35 (F): HA 4.841 4.841 4.997 -0.156 RESID 35 (F): CA 52.947 52.947 55.893 -2.946 RESID 35 (F): CB 37.924 37.924 41.057 -3.133 RESID 35 (F): H 8.404 8.404 8.548 -0.144 RESID 36 (N): N 119.667 119.667 121.157 -1.490 RESID 36 (N): HA 5.837 5.837 5.158 0.679 RESID 36 (N): CA 49.167 49.167 52.148 -2.981 RESID 36 (N): CB 37.068 37.068 39.949 -2.881 RESID 36 (N): H 8.672 8.672 8.578 0.094 RESID 37 (V): N 115.079 115.079 118.985 -3.906 RESID 37 (V): HA 4.596 4.596 4.562 0.034 RESID 37 (V): C 171.184 171.184 173.552 -2.368 RESID 37 (V): CA 56.363 56.363 59.781 -3.418 RESID 37 (V): CB 33.592 33.592 35.087 -1.495 RESID 37 (V): H 8.621 8.621 7.826 0.795 RESID 38 (A): N 125.075 125.075 122.777 2.298 RESID 38 (A): HA 4.633 4.633 4.455 0.178 RESID 38 (A): CA 49.472 49.472 51.260 -1.788 RESID 38 (A): CB 16.330 16.330 19.537 -3.207 RESID 38 (A): H 9.006 9.006 8.392 0.614 RESID 39 (K): N 123.664 123.664 121.667 1.997 RESID 39 (K): HA 4.102 4.102 4.509 -0.407 RESID 39 (K): CA 52.225 52.225 54.806 -2.582 RESID 39 (K): CB 30.399 30.399 32.595 -2.196 RESID 39 (K): H 8.643 8.643 8.625 0.018 RESID 40 (P): HA 4.177 4.177 4.689 -0.512 RESID 40 (P): C 175.007 175.007 177.284 -2.277 RESID 40 (P): CA 62.383 62.383 64.533 -2.150 RESID 40 (P): CB 29.300 29.300 32.311 -3.011 RESID 41 (K): N 114.666 114.666 116.267 -1.601 RESID 41 (K): HA 4.057 4.057 4.521 -0.464 RESID 41 (K): CA 55.027 55.027 56.407 -1.380 RESID 41 (K): CB 28.854 28.854 33.071 -4.217 RESID 41 (K): H 8.419 8.419 8.003 0.416 RESID 42 (N): N 115.006 115.006 118.441 -3.435 RESID 42 (N): HA 4.989 4.989 5.123 -0.134 RESID 42 (N): CA 49.233 49.233 51.129 -1.896 RESID 42 (N): CB 36.682 36.682 38.716 -2.034 RESID 42 (N): H 7.729 7.729 8.031 -0.302 RESID 43 (P): HA 4.666 4.666 4.577 0.089 RESID 43 (P): C 174.156 174.156 178.041 -3.885 RESID 43 (P): CA 62.235 62.235 64.250 -2.015 RESID 43 (P): CB 29.268 29.268 32.107 -2.839 RESID 44 (S): N 114.353 114.353 114.812 -0.459 RESID 44 (S): HA 4.394 4.394 4.342 0.052 RESID 44 (S): CA 57.157 57.157 59.888 -2.731 RESID 44 (S): CB 60.850 60.850 63.733 -2.883 RESID 44 (S): H 7.792 7.792 8.173 -0.381 RESID 45 (T): N 115.368 115.368 114.390 0.978 RESID 45 (T): HA 4.670 4.670 4.441 0.229 RESID 45 (T): C 169.565 169.565 173.730 -4.165 RESID 45 (T): CA 57.454 57.454 61.345 -3.891 RESID 45 (T): CB 68.685 68.685 70.060 -1.375 RESID 45 (T): H 8.221 8.221 7.851 0.370 RESID 46 (N): N 117.971 117.971 116.040 1.931 RESID 46 (N): HA 5.710 5.710 5.170 0.540 RESID 46 (N): C 172.576 172.576 174.017 -1.441 RESID 46 (N): CA 49.495 49.495 52.666 -3.171 RESID 46 (N): CB 39.429 39.429 42.713 -3.284 RESID 46 (N): H 8.367 8.367 8.529 -0.162 RESID 47 (V): N 112.298 112.298 113.195 -0.897 RESID 47 (V): HA 4.795 4.795 4.972 -0.177 RESID 47 (V): C 172.889 172.889 174.254 -1.365 RESID 47 (V): CA 57.475 57.475 59.480 -2.005 RESID 47 (V): CB 31.807 31.807 34.442 -2.635 RESID 47 (V): H 9.272 9.272 9.057 0.215 RESID 48 (S): N 115.257 115.257 113.618 1.639 RESID 48 (S): HA 5.449 5.449 5.216 0.233 RESID 48 (S): CA 55.515 55.515 56.867 -1.353 RESID 48 (S): CB 62.916 62.916 66.630 -3.715 RESID 48 (S): H 8.654 8.654 8.278 0.376 RESID 49 (V): N 125.395 125.395 118.995 6.400 RESID 49 (V): HA 4.428 4.428 4.242 0.186 RESID 49 (V): C 170.803 170.803 173.407 -2.604 RESID 49 (V): CA 58.323 58.323 61.055 -2.732 RESID 49 (V): CB 29.861 29.861 35.124 -5.263 RESID 49 (V): H 9.252 9.252 8.402 0.850 RESID 50 (V): N 126.413 126.413 123.292 3.121 RESID 50 (V): HA 4.361 4.361 4.510 -0.149 RESID 50 (V): C 172.270 172.270 174.555 -2.285 RESID 50 (V): CA 58.197 58.197 60.239 -2.042 RESID 50 (V): CB 30.261 30.261 35.649 -5.388 RESID 50 (V): H 9.011 9.011 7.760 1.251 RESID 51 (V): N 123.363 123.363 120.833 2.530 RESID 51 (V): HA 4.357 4.357 4.420 -0.063 RESID 51 (V): CA 58.109 58.109 61.119 -3.010 RESID 51 (V): CB 31.150 31.150 34.457 -3.307 RESID 51 (V): H 7.801 7.801 8.389 -0.588 RESID 52 (F): N 121.151 121.151 121.302 -0.151 RESID 52 (F): HA 4.704 4.704 4.830 -0.126 RESID 52 (F): CA 58.898 58.898 56.819 2.079 RESID 52 (F): CB 41.250 41.250 41.984 -0.734 RESID 52 (F): H 8.161 8.161 8.526 -0.365 RESID 53 (D): N 118.329 118.329 121.342 -3.013 RESID 53 (D): HA 4.746 4.746 4.598 0.148 RESID 53 (D): C 173.974 173.974 175.506 -1.532 RESID 53 (D): CA 53.111 53.111 55.048 -1.937 RESID 53 (D): CB 39.429 39.429 41.585 -2.156 RESID 53 (D): H 9.893 9.893 9.226 0.667 RESID 54 (S): N 109.050 109.050 112.132 -3.082 RESID 54 (S): HA 4.955 4.955 4.855 0.100 RESID 54 (S): CA 54.130 54.130 57.128 -2.998 RESID 54 (S): CB 64.123 64.123 65.327 -1.204 RESID 54 (S): H 7.555 7.555 7.491 0.064 RESID 55 (T): N 118.117 118.117 119.648 -1.531 RESID 55 (T): HA 3.915 3.915 3.889 0.026 RESID 55 (T): C 173.501 173.501 176.161 -2.660 RESID 55 (T): CA 63.359 63.359 65.511 -2.152 RESID 55 (T): CB 65.638 65.638 68.860 -3.222 RESID 55 (T): H 8.995 8.995 8.562 0.433 RESID 56 (K): N 123.226 123.226 117.071 6.155 RESID 56 (K): HA 4.043 4.043 4.062 -0.019 RESID 56 (K): C 175.347 175.347 177.407 -2.060 RESID 56 (K): CA 56.367 56.367 58.512 -2.145 RESID 56 (K): CB 29.485 29.485 31.956 -2.471 RESID 56 (K): H 8.161 8.161 8.431 -0.270 RESID 57 (D): N 117.820 117.820 117.687 0.133 RESID 57 (D): HA 4.365 4.365 4.706 -0.341 RESID 57 (D): CA 54.503 54.503 56.101 -1.598 RESID 57 (D): CB 38.058 38.058 42.862 -4.804 RESID 57 (D): H 7.593 7.593 7.686 -0.093 RESID 58 (V): N 120.383 120.383 120.839 -0.456 RESID 58 (V): HA 2.424 2.424 2.151 0.273 RESID 58 (V): CA 62.988 62.988 66.408 -3.420 RESID 58 (V): CB 28.487 28.487 31.082 -2.595 RESID 58 (V): H 7.281 7.281 7.770 -0.489 RESID 59 (E): N 121.261 121.261 118.044 3.217 RESID 59 (E): HA 3.914 3.914 4.084 -0.170 RESID 59 (E): CA 56.938 56.938 59.539 -2.601 RESID 59 (E): CB 26.582 26.582 29.506 -2.924 RESID 59 (E): H 7.922 7.922 7.857 0.065 RESID 60 (D): N 120.765 120.765 119.510 1.255 RESID 60 (D): HA 4.369 4.369 4.302 0.067 RESID 60 (D): CA 54.626 54.626 56.695 -2.069 RESID 60 (D): CB 37.835 37.835 40.783 -2.949 RESID 60 (D): H 8.255 8.255 7.816 0.439 RESID 61 (A): N 123.491 123.491 120.689 2.802 RESID 61 (A): HA 4.175 4.175 4.122 0.053 RESID 61 (A): C 177.885 177.885 178.909 -1.024 RESID 61 (A): CA 52.569 52.569 54.721 -2.152 RESID 61 (A): CB 17.796 17.796 18.522 -0.726 RESID 61 (A): H 7.935 7.935 7.850 0.085 RESID 62 (H): N 118.694 118.694 117.865 0.829 RESID 62 (H): HA 4.079 4.079 4.363 -0.284 RESID 62 (H): CA 56.731 56.731 58.221 -1.490 RESID 62 (H): CB 29.333 29.333 28.756 0.577 RESID 62 (H): H 8.624 8.624 7.743 0.881 RESID 63 (S): N 114.190 114.190 114.414 -0.224 RESID 63 (S): HA 4.126 4.126 4.052 0.074 RESID 63 (S): C 173.876 173.876 176.130 -2.254 RESID 63 (S): CA 58.749 58.749 59.035 -0.286 RESID 63 (S): CB 60.292 60.292 62.459 -2.167 RESID 63 (S): H 8.560 8.560 7.340 1.220 RESID 64 (G): N 106.617 106.617 108.372 -1.755 RESID 64 (G): CA 43.351 43.351 46.220 -2.869 RESID 64 (G): H 7.738 7.738 7.786 -0.048 RESID 65 (L): N 122.000 122.000 120.039 1.961 RESID 65 (L): HA 4.186 4.186 4.648 -0.462 RESID 65 (L): CA 53.439 53.439 54.009 -0.570 RESID 65 (L): CB 39.948 39.948 42.219 -2.271 RESID 65 (L): H 7.369 7.369 7.646 -0.277 RESID 66 (L): N 122.177 122.177 120.114 2.063 RESID 66 (L): HA 4.247 4.247 4.194 0.053 RESID 66 (L): CA 53.191 53.191 55.502 -2.312 RESID 66 (L): CB 39.403 39.403 41.064 -1.661 RESID 66 (L): H 8.018 8.018 8.017 0.001 RESID 67 (K): N 120.859 120.859 119.085 1.774 RESID 67 (K): HA 4.260 4.260 4.499 -0.239 RESID 67 (K): CA 54.161 54.161 55.254 -1.093 RESID 67 (K): CB 30.273 30.273 33.625 -3.352 RESID 67 (K): H 8.029 8.029 7.427 0.602 RESID 68 (G): N 108.599 108.599 110.285 -1.686 RESID 68 (G): C 171.281 171.281 174.190 -2.909 RESID 68 (G): CA 43.012 43.012 45.383 -2.371 RESID 68 (G): H 8.079 8.079 8.854 -0.775 RESID 69 (N): N 118.693 118.693 118.853 -0.160 RESID 69 (N): HA 4.769 4.769 4.828 -0.059 RESID 69 (N): C 172.672 172.672 174.044 -1.372 RESID 69 (N): CA 50.211 50.211 52.846 -2.635 RESID 69 (N): CB 36.333 36.333 40.463 -4.130 RESID 69 (N): H 8.276 8.276 8.274 0.002 RESID 70 (S): N 116.155 116.155 115.420 0.735 RESID 70 (S): HA 4.431 4.431 4.700 -0.269 RESID 70 (S): C 172.217 172.217 174.918 -2.701 RESID 70 (S): CA 56.233 56.233 57.356 -1.123 RESID 70 (S): CB 61.116 61.116 64.851 -3.735 RESID 70 (S): H 8.280 8.280 7.792 0.488 RESID 71 (R): N 121.725 121.725 126.089 -4.364 RESID 71 (R): HA 4.314 4.314 4.380 -0.066 RESID 71 (R): CA 53.637 53.637 55.379 -1.742 RESID 71 (R): CB 27.639 27.639 28.838 -1.199 RESID 71 (R): H 8.374 8.374 8.769 -0.395 RESID 72 (Q): N 120.077 120.077 117.155 2.922 RESID 72 (Q): HA 4.484 4.484 4.366 0.118 RESID 72 (Q): C 172.511 172.511 174.190 -1.679 RESID 72 (Q): CA 52.943 52.943 55.010 -2.067 RESID 72 (Q): CB 28.004 28.004 31.584 -3.580 RESID 72 (Q): H 7.830 7.830 7.511 0.319 RESID 73 (T): N 120.260 120.260 114.601 5.659 RESID 73 (T): HA 4.397 4.397 4.445 -0.048 RESID 73 (T): C 170.462 170.462 173.024 -2.562 RESID 73 (T): CA 59.792 59.792 59.281 0.511 RESID 73 (T): CB 67.064 67.064 69.733 -2.669 RESID 73 (T): H 8.737 8.737 7.960 0.777 RESID 74 (V): N 123.902 123.902 117.886 6.016 RESID 74 (V): HA 5.110 5.110 4.821 0.289 RESID 74 (V): C 171.930 171.930 174.327 -2.397 RESID 74 (V): CA 57.518 57.518 60.087 -2.569 RESID 74 (V): CB 31.688 31.688 33.914 -2.226 RESID 74 (V): H 7.921 7.921 8.243 -0.322 RESID 75 (W): N 127.148 127.148 126.351 0.797 RESID 75 (W): HA 4.999 4.999 4.985 0.014 RESID 75 (W): C 172.241 172.241 174.524 -2.283 RESID 75 (W): CA 52.870 52.870 54.280 -1.410 RESID 75 (W): CB 30.682 30.682 33.038 -2.356 RESID 75 (W): H 9.143 9.143 8.962 0.181 RESID 76 (R): N 121.619 121.619 121.619 0.000 RESID 76 (R): HA 4.750 4.750 4.349 0.401 RESID 76 (R): CA 53.132 53.132 56.416 -3.284 RESID 76 (R): CB 29.524 29.524 31.156 -1.632 RESID 76 (R): H 8.860 8.860 8.818 0.042 RESID 77 (G): N 110.567 110.567 108.776 1.791 RESID 77 (G): C 168.772 168.772 172.102 -3.330 RESID 77 (G): CA 43.608 43.608 43.823 -0.215 RESID 77 (G): H 8.122 8.122 7.926 0.196 RESID 78 (Y): N 116.722 116.722 118.867 -2.145 RESID 78 (Y): HA 5.562 5.562 5.063 0.499 RESID 78 (Y): CA 53.865 53.865 57.107 -3.242 RESID 78 (Y): CB 39.626 39.626 40.834 -1.208 RESID 78 (Y): H 8.867 8.867 7.930 0.937 RESID 79 (L): N 120.628 120.628 125.238 -4.610 RESID 79 (L): HA 5.577 5.577 5.274 0.303 RESID 79 (L): C 174.574 174.574 177.346 -2.772 RESID 79 (L): CA 50.530 50.530 55.151 -4.621 RESID 79 (L): CB 42.181 42.181 42.718 -0.537 RESID 79 (L): H 8.853 8.853 8.720 0.133 RESID 80 (T): N 116.583 116.583 114.419 2.164 RESID 80 (T): HA 5.573 5.573 4.672 0.901 RESID 80 (T): C 169.369 169.369 173.389 -4.020 RESID 80 (T): CA 56.194 56.194 61.146 -4.952 RESID 80 (T): CB 68.561 68.561 70.812 -2.251 RESID 80 (T): H 9.725 9.725 8.265 1.460 RESID 81 (T): N 113.045 113.045 111.316 1.729 RESID 81 (T): HA 4.479 4.479 4.382 0.097 RESID 81 (T): C 173.143 173.143 173.377 -0.234 RESID 81 (T): CA 58.641 58.641 61.919 -3.278 RESID 81 (T): CB 67.617 67.617 70.153 -2.536 RESID 81 (T): H 7.320 7.320 8.172 -0.852 RESID 82 (D): N 125.143 125.143 125.062 0.081 RESID 82 (D): HA 4.443 4.443 4.903 -0.460 RESID 82 (D): CA 51.987 51.987 53.607 -1.620 RESID 82 (D): CB 39.157 39.157 41.191 -2.034 RESID 82 (D): H 8.314 8.314 7.802 0.512 RESID 83 (K): N 119.224 119.224 124.736 -5.512 RESID 83 (K): HA 3.693 3.693 3.946 -0.253 RESID 83 (K): C 174.124 174.124 176.580 -2.456 RESID 83 (K): CA 52.998 52.998 57.501 -4.503 RESID 83 (K): CB 30.318 30.318 32.645 -2.326 RESID 83 (K): H 7.810 7.810 8.710 -0.900 RESID 84 (E): N 119.676 119.676 117.009 2.667 RESID 84 (E): HA 4.130 4.130 4.376 -0.246 RESID 84 (E): C 173.418 173.418 176.104 -2.686 RESID 84 (E): CA 54.334 54.334 55.985 -1.651 RESID 84 (E): CB 27.270 27.270 29.742 -2.472 RESID 84 (E): H 8.167 8.167 8.185 -0.018 RESID 85 (V): N 118.088 118.088 123.613 -5.525 RESID 85 (V): HA 4.362 4.362 4.167 0.195 RESID 85 (V): CA 56.822 56.822 60.259 -3.437 RESID 85 (V): CB 30.761 30.761 31.734 -0.973 RESID 85 (V): H 6.917 6.917 7.468 -0.551 RESID 87 (G): N 107.536 107.536 113.166 -5.630 RESID 87 (G): C 172.179 172.179 174.391 -2.212 RESID 87 (G): CA 43.267 43.267 44.736 -1.469 RESID 87 (G): H 8.391 8.391 8.575 -0.184 RESID 88 (L): N 118.801 118.801 118.474 0.327 RESID 88 (L): HA 4.438 4.438 4.302 0.136 RESID 88 (L): CA 52.462 52.462 55.785 -3.323 RESID 88 (L): CB 40.821 40.821 42.411 -1.590 RESID 88 (L): H 7.177 7.177 7.443 -0.266 RESID 89 (V): N 121.225 121.225 119.471 1.754 RESID 89 (V): HA 4.329 4.329 4.303 0.026 RESID 89 (V): CA 58.514 58.514 60.450 -1.936 RESID 89 (V): CB 31.884 31.884 34.219 -2.336 RESID 89 (V): H 8.753 8.753 8.184 0.569 RESID 90 (L): N 129.266 129.266 122.661 6.605 RESID 90 (L): HA 4.055 4.055 4.854 -0.799 RESID 90 (L): C 171.746 171.746 176.780 -5.034 RESID 90 (L): CA 53.465 53.465 53.050 0.415 RESID 90 (L): CB 40.119 40.119 44.136 -4.018 RESID 90 (L): H 8.620 8.620 8.272 0.348 RESID 91 (M): N 126.101 126.101 124.847 1.254 RESID 91 (M): HA 4.816 4.816 4.470 0.346 RESID 91 (M): CA 50.407 50.407 55.167 -4.760 RESID 91 (M): CB 28.765 28.765 32.683 -3.918 RESID 91 (M): H 8.290 8.290 8.847 -0.557 RESID 92 (Q): N 122.413 122.413 119.519 2.894 RESID 92 (Q): HA 3.929 3.929 4.309 -0.380 RESID 92 (Q): C 172.421 172.421 174.666 -2.245 RESID 92 (Q): CA 55.740 55.740 57.135 -1.395 RESID 92 (Q): CB 26.456 26.456 29.974 -3.518 RESID 92 (Q): H 8.730 8.730 8.622 0.108 RESID 93 (D): N 112.856 112.856 115.470 -2.614 RESID 93 (D): HA 4.479 4.479 4.491 -0.012 RESID 93 (D): CA 51.111 51.111 53.891 -2.780 RESID 93 (D): CB 38.499 38.499 41.963 -3.464 RESID 93 (D): H 8.557 8.557 8.066 0.491 RESID 94 (L): N 117.181 117.181 118.706 -1.525 RESID 94 (L): HA 5.355 5.355 4.952 0.403 RESID 94 (L): CA 49.765 49.765 53.197 -3.433 RESID 94 (L): CB 44.663 44.663 46.115 -1.452 RESID 94 (L): H 7.141 7.141 7.306 -0.165 RESID 95 (A): N 117.634 117.634 121.436 -3.802 RESID 95 (A): HA 4.536 4.536 4.574 -0.038 RESID 95 (A): C 171.930 171.930 174.837 -2.907 RESID 95 (A): CA 48.787 48.787 51.259 -2.472 RESID 95 (A): CB 20.585 20.585 22.046 -1.461 RESID 95 (A): H 8.338 8.338 7.723 0.615 RESID 96 (F): N 117.026 117.026 115.095 1.931 RESID 96 (F): HA 5.582 5.582 5.518 0.064 RESID 96 (F): C 172.303 172.303 174.980 -2.677 RESID 96 (F): CA 54.620 54.620 57.084 -2.464 RESID 96 (F): CB 39.480 39.480 44.130 -4.650 RESID 96 (F): H 9.148 9.148 8.423 0.725 RESID 97 (L): N 125.544 125.544 121.159 4.385 RESID 97 (L): HA 5.507 5.507 4.746 0.761 RESID 97 (L): C 172.103 172.103 174.050 -1.947 RESID 97 (L): CA 50.340 50.340 54.840 -4.500 RESID 97 (L): CB 44.055 44.055 46.608 -2.553 RESID 97 (L): H 9.727 9.727 8.751 0.976 RESID 98 (S): N 119.966 119.966 118.039 1.927 RESID 98 (S): HA 5.017 5.017 4.031 0.986 RESID 98 (S): CA 54.697 54.697 56.775 -2.078 RESID 98 (S): CB 63.504 63.504 65.607 -2.103 RESID 98 (S): H 9.377 9.377 8.083 1.294 RESID 99 (G): N 106.873 106.873 107.738 -0.865 RESID 99 (G): CA 42.725 42.725 44.886 -2.161 RESID 99 (G): H 8.611 8.611 7.627 0.984 RESID 100 (F): N 113.203 113.203 118.705 -5.502 RESID 100 (F): HA 4.573 4.573 4.715 -0.142 RESID 100 (F): CA 49.925 49.925 54.282 -4.356 RESID 100 (F): CB 34.871 34.871 37.623 -2.752 RESID 100 (F): H 6.247 6.247 6.811 -0.564 RESID 101 (P): HA 4.668 4.668 4.743 -0.075 RESID 101 (P): CA 60.482 60.482 61.462 -0.980 RESID 101 (P): CB 29.545 29.545 31.644 -2.099 RESID 102 (P): HA 4.800 4.800 4.653 0.147 RESID 102 (P): C 173.889 173.889 177.622 -3.733 RESID 102 (P): CA 61.121 61.121 64.191 -3.070 RESID 102 (P): CB 28.396 28.396 32.115 -3.719 RESID 103 (T): N 107.723 107.723 112.383 -4.660 RESID 103 (T): HA 4.032 4.032 4.382 -0.350 RESID 103 (T): CA 59.347 59.347 62.459 -3.112 RESID 103 (T): CB 65.694 65.694 67.066 -1.372 RESID 103 (T): H 7.083 7.083 8.301 -1.218 RESID 104 (F): N 120.962 120.962 120.775 0.187 RESID 104 (F): HA 4.450 4.450 4.832 -0.382 RESID 104 (F): CA 55.302 55.302 56.806 -1.504 RESID 104 (F): CB 36.013 36.013 40.762 -4.749 RESID 104 (F): H 7.658 7.658 7.974 -0.316 RESID 105 (K): N 121.498 121.498 119.821 1.677 RESID 105 (K): HA 4.469 4.469 4.123 0.346 RESID 105 (K): C 172.995 172.995 176.863 -3.868 RESID 105 (K): CA 53.096 53.096 57.095 -3.999 RESID 105 (K): CB 32.327 32.327 31.787 0.540 RESID 105 (K): H 8.578 8.578 8.406 0.172 RESID 106 (E): N 116.935 116.935 119.216 -2.281 RESID 106 (E): HA 4.870 4.870 4.547 0.323 RESID 106 (E): CA 51.743 51.743 55.432 -3.689 RESID 106 (E): CB 30.364 30.364 32.299 -1.935 RESID 106 (E): H 7.630 7.630 7.823 -0.193 RESID 107 (T): N 119.621 119.621 118.381 1.240 RESID 107 (T): HA 4.079 4.079 3.941 0.138 RESID 107 (T): CA 65.559 65.559 66.186 -0.628 RESID 107 (T): CB 64.256 64.256 68.781 -4.525 RESID 107 (T): H 8.999 8.999 8.652 0.347 RESID 108 (N): N 118.158 118.158 119.044 -0.886 RESID 108 (N): HA 4.325 4.325 4.495 -0.170 RESID 108 (N): C 174.526 174.526 177.512 -2.986 RESID 108 (N): CA 53.805 53.805 55.763 -1.958 RESID 108 (N): CB 35.373 35.373 38.257 -2.884 RESID 108 (N): H 8.955 8.955 8.460 0.495 RESID 109 (Q): N 117.945 117.945 120.065 -2.120 RESID 109 (Q): HA 4.061 4.061 4.127 -0.066 RESID 109 (Q): C 175.146 175.146 178.093 -2.947 RESID 109 (Q): CA 55.349 55.349 59.014 -3.665 RESID 109 (Q): CB 26.637 26.637 28.643 -2.006 RESID 109 (Q): H 7.373 7.373 8.133 -0.760 RESID 110 (L): N 117.444 117.444 117.547 -0.103 RESID 110 (L): HA 3.638 3.638 4.322 -0.684 RESID 110 (L): C 174.946 174.946 178.003 -3.057 RESID 110 (L): CA 54.047 54.047 57.525 -3.478 RESID 110 (L): CB 39.059 39.059 41.182 -2.123 RESID 110 (L): H 6.911 6.911 7.674 -0.763 RESID 111 (K): N 117.394 117.394 116.328 1.066 RESID 111 (K): HA 3.486 3.486 4.031 -0.545 RESID 111 (K): CA 57.653 57.653 58.420 -0.767 RESID 111 (K): CB 30.445 30.445 32.341 -1.896 RESID 111 (K): H 8.114 8.114 7.635 0.479 RESID 112 (T): N 107.342 107.342 112.538 -5.196 RESID 112 (T): HA 4.087 4.087 4.353 -0.266 RESID 112 (T): C 172.243 172.243 176.494 -4.251 RESID 112 (T): CA 61.479 61.479 63.871 -2.392 RESID 112 (T): CB 66.694 66.694 69.401 -2.707 RESID 112 (T): H 7.261 7.261 7.797 -0.536 RESID 113 (K): N 118.725 118.725 122.358 -3.633 RESID 113 (K): HA 4.470 4.470 4.287 0.183 RESID 113 (K): C 173.361 173.361 176.425 -3.064 RESID 113 (K): CA 51.574 51.574 55.845 -4.271 RESID 113 (K): CB 30.634 30.634 31.539 -0.905 RESID 113 (K): H 7.190 7.190 7.900 -0.710 RESID 114 (L): N 119.469 119.469 121.649 -2.180 RESID 114 (L): HA 4.140 4.140 4.370 -0.230 RESID 114 (L): CA 50.674 50.674 53.669 -2.995 RESID 114 (L): CB 39.043 39.043 41.291 -2.248 RESID 114 (L): H 7.116 7.116 7.399 -0.283 RESID 115 (P): HA 4.572 4.572 4.391 0.181 RESID 115 (P): C 175.325 175.325 176.883 -1.558 RESID 115 (P): CA 60.048 60.048 64.765 -4.717 RESID 115 (P): CB 29.583 29.583 32.336 -2.753 RESID 116 (E): N 125.753 125.753 115.494 10.259 RESID 116 (E): HA 4.115 4.115 4.217 -0.102 RESID 116 (E): CA 56.958 56.958 57.882 -0.924 RESID 116 (E): CB 26.981 26.981 28.918 -1.937 RESID 116 (E): H 9.130 9.130 8.386 0.744 RESID 117 (N): N 115.318 115.318 120.977 -5.659 RESID 117 (N): HA 4.375 4.375 4.476 -0.101 RESID 117 (N): C 172.675 172.675 176.454 -3.779 RESID 117 (N): CA 52.663 52.663 55.256 -2.593 RESID 117 (N): CB 34.637 34.637 38.304 -3.667 RESID 117 (N): H 8.767 8.767 8.582 0.185 RESID 118 (L): N 117.316 117.316 117.838 -0.522 RESID 118 (L): HA 4.347 4.347 4.547 -0.200 RESID 118 (L): CA 53.577 53.577 54.529 -0.952 RESID 118 (L): CB 41.273 41.273 42.174 -0.901 RESID 118 (L): H 7.445 7.445 7.598 -0.153 RESID 119 (S): N 113.505 113.505 113.753 -0.248 RESID 119 (S): HA 3.871 3.871 4.484 -0.613 RESID 119 (S): C 172.947 172.947 175.463 -2.516 RESID 119 (S): CA 58.516 58.516 58.065 0.452 RESID 119 (S): CB 60.179 60.179 63.233 -3.054 RESID 119 (S): H 8.545 8.545 8.178 0.367 RESID 120 (S): N 111.486 111.486 117.433 -5.947 RESID 120 (S): HA 4.345 4.345 4.249 0.096 RESID 120 (S): CA 57.020 57.020 61.373 -4.353 RESID 120 (S): CB 60.870 60.870 63.459 -2.589 RESID 120 (S): H 7.889 7.889 8.584 -0.695 RESID 121 (K): N 118.294 118.294 117.623 0.671 RESID 121 (K): HA 4.615 4.615 4.493 0.122 RESID 121 (K): C 173.510 173.510 176.203 -2.693 RESID 121 (K): CA 54.200 54.200 56.063 -1.863 RESID 121 (K): CB 33.891 33.891 33.305 0.586 RESID 121 (K): H 7.632 7.632 8.502 -0.870 RESID 122 (V): N 110.300 110.300 116.708 -6.408 RESID 122 (V): HA 5.213 5.213 4.203 1.010 RESID 122 (V): CA 55.452 55.452 61.466 -6.014 RESID 122 (V): CB 33.601 33.601 32.965 0.636 RESID 122 (V): H 7.308 7.308 7.613 -0.305 RESID 123 (K): N 119.285 119.285 119.124 0.161 RESID 123 (K): HA 4.556 4.556 4.717 -0.161 RESID 123 (K): C 173.165 173.165 174.403 -1.238 RESID 123 (K): CA 51.695 51.695 53.889 -2.194 RESID 123 (K): CB 32.894 32.894 36.090 -3.196 RESID 123 (K): H 8.740 8.740 8.571 0.169 RESID 124 (L): N 126.921 126.921 122.773 4.148 RESID 124 (L): HA 4.127 4.127 4.599 -0.472 RESID 124 (L): C 172.462 172.462 175.261 -2.799 RESID 124 (L): CA 52.549 52.549 54.253 -1.704 RESID 124 (L): CB 39.328 39.328 42.009 -2.681 RESID 124 (L): H 9.050 9.050 8.560 0.490 RESID 125 (L): N 126.099 126.099 121.725 4.374 RESID 125 (L): HA 4.317 4.317 4.716 -0.399 RESID 125 (L): C 173.981 173.981 176.023 -2.042 RESID 125 (L): CA 53.464 53.464 54.571 -1.107 RESID 125 (L): CB 39.649 39.649 42.919 -3.270 RESID 125 (L): H 8.681 8.681 8.219 0.462 RESID 126 (Q): N 113.030 113.030 118.432 -5.402 RESID 126 (Q): HA 4.371 4.371 4.591 -0.220 RESID 126 (Q): CA 52.134 52.134 54.669 -2.535 RESID 126 (Q): CB 31.027 31.027 31.502 -0.475 RESID 126 (Q): H 7.044 7.044 7.709 -0.665 RESID 127 (L): N 126.206 126.206 123.422 2.784 RESID 127 (L): HA 4.475 4.475 4.434 0.041 RESID 127 (L): CA 52.003 52.003 53.669 -1.667 RESID 127 (L): CB 42.676 42.676 43.169 -0.492 RESID 127 (L): H 8.423 8.423 8.160 0.263 RESID 128 (Y): N 127.886 127.886 116.717 11.169 RESID 128 (Y): HA 4.921 4.921 4.782 0.139 RESID 128 (Y): CA 54.184 54.184 57.326 -3.142 RESID 128 (Y): CB 34.272 34.272 38.955 -4.683 RESID 128 (Y): H 9.060 9.060 7.494 1.566 RESID 129 (S): N 120.191 120.191 117.141 3.050 RESID 129 (S): HA 4.039 4.039 4.601 -0.562 RESID 129 (S): CA 52.327 52.327 57.588 -5.261 RESID 129 (S): CB 60.236 60.236 62.855 -2.619 RESID 129 (S): H 8.673 8.673 8.499 0.174 RESID 130 (E): N 121.619 121.619 125.205 -3.586 RESID 130 (E): HA 4.197 4.197 4.113 0.084 RESID 130 (E): C 174.506 174.506 175.521 -1.015 RESID 130 (E): CA 56.326 56.326 57.873 -1.548 RESID 130 (E): CB 26.352 26.352 27.791 -1.439 RESID 130 (E): H 9.215 9.215 9.324 -0.109 RESID 131 (A): N 119.654 119.654 123.070 -3.416 RESID 131 (A): HA 4.445 4.445 4.389 0.056 RESID 131 (A): C 173.627 173.627 176.728 -3.101 RESID 131 (A): CA 48.899 48.899 52.191 -3.292 RESID 131 (A): CB 17.914 17.914 19.703 -1.789 RESID 131 (A): H 7.482 7.482 7.815 -0.333 RESID 132 (S): N 112.146 112.146 113.166 -1.020 RESID 132 (S): HA 3.798 3.798 4.303 -0.505 RESID 132 (S): C 170.185 170.185 172.632 -2.447 RESID 132 (S): CA 56.274 56.274 57.790 -1.516 RESID 132 (S): CB 58.940 58.940 63.958 -5.018 RESID 132 (S): H 7.971 7.971 8.300 -0.329 RESID 133 (V): N 113.757 113.757 120.910 -7.153 RESID 133 (V): HA 5.276 5.276 4.751 0.525 RESID 133 (V): C 171.163 171.163 173.107 -1.944 RESID 133 (V): CA 56.800 56.800 61.028 -4.228 RESID 133 (V): CB 34.311 34.311 35.630 -1.319 RESID 133 (V): H 7.553 7.553 7.636 -0.083 RESID 134 (A): N 125.522 125.522 129.745 -4.223 RESID 134 (A): HA 5.484 5.484 5.253 0.231 RESID 134 (A): CA 47.415 47.415 50.115 -2.700 RESID 134 (A): CB 20.194 20.194 22.419 -2.224 RESID 134 (A): H 9.717 9.717 9.318 0.399 RESID 135 (L): N 124.257 124.257 121.326 2.931 RESID 135 (L): HA 4.671 4.671 4.941 -0.270 RESID 135 (L): CA 63.200 63.200 54.087 9.113 RESID 135 (L): CB 42.726 42.726 43.214 -0.488 RESID 135 (L): H 8.939 8.939 8.182 0.757 RESID 136 (L): N 125.422 125.422 117.196 8.226 RESID 136 (L): HA 4.979 4.979 4.389 0.590 RESID 136 (L): C 171.568 171.568 174.026 -2.458 RESID 136 (L): CA 49.953 49.953 54.233 -4.280 RESID 136 (L): CB 42.798 42.798 46.611 -3.813 RESID 136 (L): H 9.236 9.236 7.734 1.502 RESID 137 (K): N 120.142 120.142 121.820 -1.678 RESID 137 (K): HA 5.012 5.012 4.809 0.203 RESID 137 (K): CA 51.398 51.398 54.229 -2.831 RESID 137 (K): CB 33.145 33.145 34.855 -1.710 RESID 137 (K): H 8.807 8.807 8.029 0.778 RESID 138 (L): N 128.557 128.557 122.422 6.135 RESID 138 (L): HA 4.273 4.273 4.704 -0.431 RESID 138 (L): C 173.512 173.512 175.889 -2.377 RESID 138 (L): CA 52.289 52.289 53.937 -1.648 RESID 138 (L): CB 39.208 39.208 43.215 -4.007 RESID 138 (L): H 8.717 8.717 7.752 0.965 RESID 139 (N): N 122.417 122.417 115.446 6.971 RESID 139 (N): HA 4.332 4.332 4.790 -0.458 RESID 139 (N): C 173.325 173.325 174.294 -0.969 RESID 139 (N): CA 52.778 52.778 53.990 -1.212 RESID 139 (N): CB 34.957 34.957 39.787 -4.830 RESID 139 (N): H 8.156 8.156 8.361 -0.205 RESID 140 (N): N 117.053 117.053 117.849 -0.796 RESID 140 (N): HA 5.035 5.035 5.242 -0.207 RESID 140 (N): CA 47.711 47.711 50.220 -2.509 RESID 140 (N): CB 37.855 37.855 40.445 -2.590 RESID 140 (N): H 9.065 9.065 8.185 0.880 RESID 141 (P): HA 4.204 4.204 4.478 -0.274 RESID 141 (P): CA 62.720 62.720 64.073 -1.353 RESID 141 (P): CB 28.283 28.283 32.149 -3.866 RESID 142 (K): N 116.432 116.432 119.759 -3.327 RESID 142 (K): HA 4.207 4.207 4.113 0.094 RESID 142 (K): C 175.296 175.296 178.103 -2.807 RESID 142 (K): CA 55.710 55.710 59.118 -3.408 RESID 142 (K): CB 29.504 29.504 32.159 -2.655 RESID 142 (K): H 8.096 8.096 8.302 -0.206 RESID 143 (D): N 118.624 118.624 117.520 1.104 RESID 143 (D): HA 4.578 4.578 4.522 0.056 RESID 143 (D): CA 53.559 53.559 55.802 -2.243 RESID 143 (D): CB 38.271 38.271 40.462 -2.191 RESID 143 (D): H 8.263 8.263 7.914 0.349 RESID 144 (F): N 120.181 120.181 122.358 -2.177 RESID 144 (F): HA 3.794 3.794 3.967 -0.173 RESID 144 (F): CA 60.081 60.081 61.508 -1.427 RESID 144 (F): CB 36.538 36.538 39.009 -2.471 RESID 144 (F): H 7.802 7.802 7.717 0.085 RESID 145 (Q): N 116.568 116.568 117.313 -0.745 RESID 145 (Q): HA 3.996 3.996 3.732 0.264 RESID 145 (Q): C 175.416 175.416 177.957 -2.541 RESID 145 (Q): CA 56.261 56.261 59.217 -2.956 RESID 145 (Q): CB 25.574 25.574 28.466 -2.892 RESID 145 (Q): H 8.160 8.160 8.134 0.026 RESID 146 (E): N 118.425 118.425 119.792 -1.367 RESID 146 (E): HA 4.079 4.079 4.101 -0.022 RESID 146 (E): C 176.044 176.044 178.184 -2.140 RESID 146 (E): CA 55.748 55.748 58.268 -2.520 RESID 146 (E): CB 27.020 27.020 29.197 -2.177 RESID 146 (E): H 7.687 7.687 7.731 -0.044 RESID 147 (L): N 119.274 119.274 118.956 0.318 RESID 147 (L): HA 3.974 3.974 3.925 0.049 RESID 147 (L): CA 54.492 54.492 57.561 -3.069 RESID 147 (L): CB 39.483 39.483 41.322 -1.839 RESID 147 (L): H 7.906 7.906 7.683 0.223 RESID 148 (N): N 115.796 115.796 117.002 -1.206 RESID 148 (N): HA 4.416 4.416 4.272 0.144 RESID 148 (N): CA 51.937 51.937 55.800 -3.864 RESID 148 (N): CB 37.015 37.015 38.288 -1.273 RESID 148 (N): H 7.831 7.831 7.770 0.061 RESID 149 (K): N 118.676 118.676 117.220 1.456 RESID 149 (K): HA 4.213 4.213 4.261 -0.048 RESID 149 (K): CA 54.505 54.505 56.741 -2.236 RESID 149 (K): CB 30.369 30.369 32.998 -2.629 RESID 149 (K): H 7.563 7.563 7.776 -0.213 RESID 150 (Q): N 119.042 119.042 119.363 -0.321 RESID 150 (Q): HA 4.244 4.244 4.282 -0.038 RESID 150 (Q): CA 53.800 53.800 56.208 -2.408 RESID 150 (Q): CB 26.378 26.378 29.615 -3.237 RESID 150 (Q): H 7.916 7.916 7.564 0.352 RESID 151 (T): N 113.584 113.584 112.685 0.899 RESID 151 (T): HA 4.249 4.249 4.623 -0.374 RESID 151 (T): CA 60.157 60.157 61.775 -1.618 RESID 151 (T): CB 66.718 66.718 68.720 -2.002 RESID 151 (T): H 8.035 8.035 8.436 -0.401 RESID 152 (K): N 121.773 121.773 119.508 2.265 RESID 152 (K): HA 4.262 4.262 4.666 -0.404 RESID 152 (K): C 174.612 174.612 175.708 -1.096 RESID 152 (K): CA 54.295 54.295 56.243 -1.948 RESID 152 (K): CB 30.028 30.028 32.908 -2.881 RESID 152 (K): H 8.072 8.072 8.286 -0.214 RESID 153 (K): N 119.573 119.573 120.702 -1.129 RESID 153 (K): HA 4.217 4.217 4.472 -0.255 RESID 153 (K): C 173.729 173.729 174.898 -1.169 RESID 153 (K): CA 54.498 54.498 55.867 -1.369 RESID 153 (K): CB 29.906 29.906 34.360 -4.454 RESID 153 (K): H 8.035 8.035 7.738 0.297 RESID 154 (N): N 116.954 116.954 117.350 -0.396 RESID 154 (N): HA 4.769 4.769 4.872 -0.103 RESID 154 (N): CA 51.500 51.500 52.684 -1.184 RESID 154 (N): CB 36.417 36.417 40.109 -3.692 RESID 154 (N): H 8.115 8.115 8.376 -0.261 RESID 155 (M): N 121.588 121.588 122.671 -1.083 RESID 155 (M): HA 4.728 4.728 4.607 0.121 RESID 155 (M): C 171.622 171.622 176.017 -4.395 RESID 155 (M): CA 52.041 52.041 56.438 -4.397 RESID 155 (M): CB 31.515 31.515 33.666 -2.151 RESID 155 (M): H 8.247 8.247 8.584 -0.337 RESID 156 (T): N 112.525 112.525 112.003 0.522 RESID 156 (T): HA 5.246 5.246 4.983 0.263 RESID 156 (T): C 171.869 171.869 173.027 -1.158 RESID 156 (T): CA 57.090 57.090 61.236 -4.146 RESID 156 (T): CB 70.166 70.166 71.265 -1.099 RESID 156 (T): H 7.868 7.868 8.259 -0.391 RESID 157 (I): N 118.302 118.302 122.096 -3.794 RESID 157 (I): HA 4.239 4.239 4.388 -0.149 RESID 157 (I): C 172.628 172.628 175.164 -2.536 RESID 157 (I): CA 59.052 59.052 61.027 -1.975 RESID 157 (I): CB 39.243 39.243 41.915 -2.672 RESID 157 (I): H 8.386 8.386 8.933 -0.547 RESID 158 (D): N 128.218 128.218 127.056 1.162 RESID 158 (D): HA 4.337 4.337 4.367 -0.030 RESID 158 (D): C 173.321 173.321 176.451 -3.130 RESID 158 (D): CA 52.762 52.762 55.392 -2.630 RESID 158 (D): CB 37.115 37.115 39.488 -2.373 RESID 158 (D): H 9.300 9.300 9.197 0.103 RESID 159 (G): N 102.560 102.560 103.266 -0.706 RESID 159 (G): CA 42.883 42.883 45.301 -2.418 RESID 159 (G): H 8.469 8.469 8.495 -0.026 RESID 160 (K): N 121.770 121.770 120.515 1.255 RESID 160 (K): HA 4.566 4.566 4.678 -0.112 RESID 160 (K): C 172.868 172.868 175.189 -2.321 RESID 160 (K): CA 52.688 52.688 54.970 -2.282 RESID 160 (K): CB 30.130 30.130 34.934 -4.804 RESID 160 (K): H 8.034 8.034 7.789 0.245 RESID 161 (E): N 123.150 123.150 125.043 -1.893 RESID 161 (E): HA 4.266 4.266 4.817 -0.551 RESID 161 (E): C 173.610 173.610 176.227 -2.617 RESID 161 (E): CA 54.388 54.388 56.413 -2.025 RESID 161 (E): CB 28.018 28.018 30.609 -2.591 RESID 161 (E): H 8.551 8.551 8.670 -0.119 RESID 162 (L): N 123.255 123.255 119.847 3.408 RESID 162 (L): HA 4.939 4.939 4.601 0.338 RESID 162 (L): C 173.609 173.609 175.675 -2.066 RESID 162 (L): CA 50.918 50.918 54.384 -3.466 RESID 162 (L): CB 41.030 41.030 46.092 -5.062 RESID 162 (L): H 8.332 8.332 7.871 0.461 RESID 163 (T): N 115.587 115.587 114.399 1.188 RESID 163 (T): HA 4.536 4.536 4.651 -0.115 RESID 163 (T): C 170.428 170.428 173.432 -3.004 RESID 163 (T): CA 59.334 59.334 61.093 -1.759 RESID 163 (T): CB 68.883 68.883 71.431 -2.548 RESID 163 (T): H 8.541 8.541 7.877 0.664 RESID 164 (I): N 127.058 127.058 124.738 2.320 RESID 164 (I): HA 5.164 5.164 4.034 1.130 RESID 164 (I): CA 56.814 56.814 62.317 -5.503 RESID 164 (I): CB 37.130 37.130 38.918 -1.788 RESID 164 (I): H 8.871 8.871 8.648 0.223 RESID 165 (S): N 122.727 122.727 122.967 -0.240 RESID 165 (S): HA 5.305 5.305 4.848 0.457 RESID 165 (S): CA 53.505 53.505 55.680 -2.175 RESID 165 (S): CB 61.937 61.937 64.263 -2.325 RESID 165 (S): H 9.327 9.327 8.305 1.022 RESID 166 (P): HA 4.320 4.320 4.347 -0.027 RESID 166 (P): C 170.973 170.973 175.129 -4.156 RESID 166 (P): CA 60.363 60.363 62.647 -2.284 RESID 166 (P): CB 29.866 29.866 32.049 -2.183 RESID 167 (A): N 120.909 120.909 120.638 0.271 RESID 167 (A): HA 4.809 4.809 4.817 -0.008 RESID 167 (A): CA 47.629 47.629 51.671 -4.042 RESID 167 (A): CB 20.021 20.021 21.631 -1.611 RESID 167 (A): H 8.258 8.258 7.886 0.372 RESID 168 (Y): N 117.928 117.928 121.524 -3.596 RESID 168 (Y): HA 5.123 5.123 4.991 0.132 RESID 168 (Y): C 171.450 171.450 174.812 -3.362 RESID 168 (Y): CA 53.412 53.412 55.573 -2.161 RESID 168 (Y): CB 40.023 40.023 41.253 -1.230 RESID 168 (Y): H 8.300 8.300 7.876 0.424 RESID 169 (L): N 123.466 123.466 124.671 -1.205 RESID 169 (L): HA 5.030 5.030 4.358 0.672 RESID 169 (L): C 172.024 172.024 175.009 -2.985 RESID 169 (L): CA 51.286 51.286 54.918 -3.632 RESID 169 (L): CB 42.944 42.944 40.976 1.968 RESID 169 (L): H 9.295 9.295 8.663 0.632 RESID 170 (L): N 126.697 126.697 127.736 -1.039 RESID 170 (L): HA 4.618 4.618 4.409 0.209 RESID 170 (L): CA 50.887 50.887 53.008 -2.122 RESID 170 (L): CB 42.678 42.678 44.120 -1.442 RESID 170 (L): H 8.660 8.660 8.233 0.427 RESID 171 (W): N 124.921 124.921 119.259 5.662 RESID 171 (W): HA 5.088 5.088 5.835 -0.747 RESID 171 (W): C 172.381 172.381 175.538 -3.157 RESID 171 (W): CA 54.029 54.029 54.390 -0.361 RESID 171 (W): CB 28.203 28.203 31.385 -3.182 RESID 171 (W): H 8.373 8.373 8.095 0.278 N HA C CA CB H RESID 6 (L): -5.258 0.221 -2.092 -2.969 -2.461 0.024 RESID 7 (V): 1.867 0.210 -1.968 -1.839 -2.880 -0.079 RESID 8 (L): 13.110 0.282 -2.535 -2.423 -3.940 0.793 RESID 9 (D): 1.595 -0.129 ----- -3.466 1.399 -0.134 RESID 10 (P): ----- 0.691 -2.958 -1.569 -0.461 ----- RESID 11 (A): -2.682 -0.267 -0.027 -2.781 -2.066 -0.616 RESID 12 (L): -2.801 -0.114 ----- -3.018 -3.145 0.352 RESID 13 (P): ----- -0.224 ----- -1.581 -2.721 ----- RESID 14 (A): 3.917 -0.193 -2.665 -1.781 -1.693 0.074 RESID 15 (N): -6.366 -0.328 -1.735 -2.284 -5.025 0.413 RESID 16 (I): 1.060 -0.236 ----- -2.464 -6.404 -0.242 RESID 17 (T): 5.105 0.139 -2.213 -3.082 -1.655 0.705 RESID 18 (L): -1.071 -0.083 -0.730 -1.665 -2.334 0.181 RESID 19 (K): -1.927 -0.088 ----- -2.648 -2.985 0.272 RESID 20 (D): -2.415 0.098 -3.469 -3.131 -0.884 -0.567 RESID 21 (L): -2.341 0.051 ----- -2.653 -2.203 0.057 RESID 23 (S): -4.172 -0.023 ----- -3.000 -2.866 0.009 RESID 24 (L): 3.437 -0.064 ----- -1.856 -1.019 0.216 RESID 25 (Y): -1.561 -0.317 ----- -1.418 -0.050 0.706 RESID 26 (P): ----- 0.149 -2.323 -2.385 -2.697 ----- RESID 27 (S): -1.545 0.032 ----- -3.572 -2.349 0.322 RESID 28 (F): 1.795 0.173 ----- -4.026 -5.593 0.642 RESID 29 (H): -2.024 0.020 -3.698 -3.130 -2.229 -0.423 RESID 30 (S): 1.736 0.399 -2.729 -2.974 -3.071 1.455 RESID 31 (A): 1.197 -0.412 ----- -1.031 -2.388 0.270 RESID 32 (S): -2.291 0.060 -2.005 -3.112 -1.405 0.785 RESID 33 (D): -2.547 -0.133 -2.896 -2.305 -2.768 0.014 RESID 34 (I): -2.294 0.436 -3.203 -3.090 -3.618 0.435 RESID 35 (F): 0.052 -0.156 ----- -2.946 -3.133 -0.144 RESID 36 (N): -1.490 0.679 ----- -2.981 -2.881 0.094 RESID 37 (V): -3.906 0.034 -2.368 -3.418 -1.495 0.795 RESID 38 (A): 2.298 0.178 ----- -1.788 -3.207 0.614 RESID 39 (K): 1.997 -0.407 ----- -2.582 -2.196 0.018 RESID 40 (P): ----- -0.512 -2.277 -2.150 -3.011 ----- RESID 41 (K): -1.601 -0.464 ----- -1.380 -4.217 0.416 RESID 42 (N): -3.435 -0.134 ----- -1.896 -2.034 -0.302 RESID 43 (P): ----- 0.089 -3.885 -2.015 -2.839 ----- RESID 44 (S): -0.459 0.052 ----- -2.731 -2.883 -0.381 RESID 45 (T): 0.978 0.229 -4.165 -3.891 -1.375 0.370 RESID 46 (N): 1.931 0.540 -1.441 -3.171 -3.284 -0.162 RESID 47 (V): -0.897 -0.177 -1.365 -2.005 -2.635 0.215 RESID 48 (S): 1.639 0.233 ----- -1.353 -3.715 0.376 RESID 49 (V): 6.400 0.186 -2.604 -2.732 -5.263 0.850 RESID 50 (V): 3.121 -0.149 -2.285 -2.042 -5.388 1.251 RESID 51 (V): 2.530 -0.063 ----- -3.010 -3.307 -0.588 RESID 52 (F): -0.151 -0.126 ----- 2.079 -0.734 -0.365 RESID 53 (D): -3.013 0.148 -1.532 -1.937 -2.156 0.667 RESID 54 (S): -3.082 0.100 ----- -2.998 -1.204 0.064 RESID 55 (T): -1.531 0.026 -2.660 -2.152 -3.222 0.433 RESID 56 (K): 6.155 -0.019 -2.060 -2.145 -2.471 -0.270 RESID 57 (D): 0.133 -0.341 ----- -1.598 -4.804 -0.093 RESID 58 (V): -0.456 0.273 ----- -3.420 -2.595 -0.489 RESID 59 (E): 3.217 -0.170 ----- -2.601 -2.924 0.065 RESID 60 (D): 1.255 0.067 ----- -2.069 -2.949 0.439 RESID 61 (A): 2.802 0.053 -1.024 -2.152 -0.726 0.085 RESID 62 (H): 0.829 -0.284 ----- -1.490 0.577 0.881 RESID 63 (S): -0.224 0.074 -2.254 -0.286 -2.167 1.220 RESID 64 (G): -1.755 ----- ----- -2.869 ----- -0.048 RESID 65 (L): 1.961 -0.462 ----- -0.570 -2.271 -0.277 RESID 66 (L): 2.063 0.053 ----- -2.312 -1.661 0.001 RESID 67 (K): 1.774 -0.239 ----- -1.093 -3.352 0.602 RESID 68 (G): -1.686 ----- -2.909 -2.371 ----- -0.775 RESID 69 (N): -0.160 -0.059 -1.372 -2.635 -4.130 0.002 RESID 70 (S): 0.735 -0.269 -2.701 -1.123 -3.735 0.488 RESID 71 (R): -4.364 -0.066 ----- -1.742 -1.199 -0.395 RESID 72 (Q): 2.922 0.118 -1.679 -2.067 -3.580 0.319 RESID 73 (T): 5.659 -0.048 -2.562 0.511 -2.669 0.777 RESID 74 (V): 6.016 0.289 -2.397 -2.569 -2.226 -0.322 RESID 75 (W): 0.797 0.014 -2.283 -1.410 -2.356 0.181 RESID 76 (R): 0.000 0.401 ----- -3.284 -1.632 0.042 RESID 77 (G): 1.791 ----- -3.330 -0.215 ----- 0.196 RESID 78 (Y): -2.145 0.499 ----- -3.242 -1.208 0.937 RESID 79 (L): -4.610 0.303 -2.772 -4.621 -0.537 0.133 RESID 80 (T): 2.164 0.901 -4.020 -4.952 -2.251 1.460 RESID 81 (T): 1.729 0.097 -0.234 -3.278 -2.536 -0.852 RESID 82 (D): 0.081 -0.460 ----- -1.620 -2.034 0.512 RESID 83 (K): -5.512 -0.253 -2.456 -4.503 -2.326 -0.900 RESID 84 (E): 2.667 -0.246 -2.686 -1.651 -2.472 -0.018 RESID 85 (V): -5.525 0.195 ----- -3.437 -0.973 -0.551 RESID 87 (G): -5.630 ----- -2.212 -1.469 ----- -0.184 RESID 88 (L): 0.327 0.136 ----- -3.323 -1.590 -0.266 RESID 89 (V): 1.754 0.026 ----- -1.936 -2.336 0.569 RESID 90 (L): 6.605 -0.799 -5.034 0.415 -4.018 0.348 RESID 91 (M): 1.254 0.346 ----- -4.760 -3.918 -0.557 RESID 92 (Q): 2.894 -0.380 -2.245 -1.395 -3.518 0.108 RESID 93 (D): -2.614 -0.012 ----- -2.780 -3.464 0.491 RESID 94 (L): -1.525 0.403 ----- -3.433 -1.452 -0.165 RESID 95 (A): -3.802 -0.038 -2.907 -2.472 -1.461 0.615 RESID 96 (F): 1.931 0.064 -2.677 -2.464 -4.650 0.725 RESID 97 (L): 4.385 0.761 -1.947 -4.500 -2.553 0.976 RESID 98 (S): 1.927 0.986 ----- -2.078 -2.103 1.294 RESID 99 (G): -0.865 ----- ----- -2.161 ----- 0.984 RESID 100 (F): -5.502 -0.142 ----- -4.356 -2.752 -0.564 RESID 101 (P): ----- -0.075 ----- -0.980 -2.099 ----- RESID 102 (P): ----- 0.147 -3.733 -3.070 -3.719 ----- RESID 103 (T): -4.660 -0.350 ----- -3.112 -1.372 -1.218 RESID 104 (F): 0.187 -0.382 ----- -1.504 -4.749 -0.316 RESID 105 (K): 1.677 0.346 -3.868 -3.999 0.540 0.172 RESID 106 (E): -2.281 0.323 ----- -3.689 -1.935 -0.193 RESID 107 (T): 1.240 0.138 ----- -0.628 -4.525 0.347 RESID 108 (N): -0.886 -0.170 -2.986 -1.958 -2.884 0.495 RESID 109 (Q): -2.120 -0.066 -2.947 -3.665 -2.006 -0.760 RESID 110 (L): -0.103 -0.684 -3.057 -3.478 -2.123 -0.763 RESID 111 (K): 1.066 -0.545 ----- -0.767 -1.896 0.479 RESID 112 (T): -5.196 -0.266 -4.251 -2.392 -2.707 -0.536 RESID 113 (K): -3.633 0.183 -3.064 -4.271 -0.905 -0.710 RESID 114 (L): -2.180 -0.230 ----- -2.995 -2.248 -0.283 RESID 115 (P): ----- 0.181 -1.558 -4.717 -2.753 ----- RESID 116 (E): 10.259 -0.102 ----- -0.924 -1.937 0.744 RESID 117 (N): -5.659 -0.101 -3.779 -2.593 -3.667 0.185 RESID 118 (L): -0.522 -0.200 ----- -0.952 -0.901 -0.153 RESID 119 (S): -0.248 -0.613 -2.516 0.452 -3.054 0.367 RESID 120 (S): -5.947 0.096 ----- -4.353 -2.589 -0.695 RESID 121 (K): 0.671 0.122 -2.693 -1.863 0.586 -0.870 RESID 122 (V): -6.408 1.010 ----- -6.014 0.636 -0.305 RESID 123 (K): 0.161 -0.161 -1.238 -2.194 -3.196 0.169 RESID 124 (L): 4.148 -0.472 -2.799 -1.704 -2.681 0.490 RESID 125 (L): 4.374 -0.399 -2.042 -1.107 -3.270 0.462 RESID 126 (Q): -5.402 -0.220 ----- -2.535 -0.475 -0.665 RESID 127 (L): 2.784 0.041 ----- -1.667 -0.492 0.263 RESID 128 (Y): 11.169 0.139 ----- -3.142 -4.683 1.566 RESID 129 (S): 3.050 -0.562 ----- -5.261 -2.619 0.174 RESID 130 (E): -3.586 0.084 -1.015 -1.548 -1.439 -0.109 RESID 131 (A): -3.416 0.056 -3.101 -3.292 -1.789 -0.333 RESID 132 (S): -1.020 -0.505 -2.447 -1.516 -5.018 -0.329 RESID 133 (V): -7.153 0.525 -1.944 -4.228 -1.319 -0.083 RESID 134 (A): -4.223 0.231 ----- -2.700 -2.224 0.399 RESID 135 (L): 2.931 -0.270 ----- 9.113 -0.488 0.757 RESID 136 (L): 8.226 0.590 -2.458 -4.280 -3.813 1.502 RESID 137 (K): -1.678 0.203 ----- -2.831 -1.710 0.778 RESID 138 (L): 6.135 -0.431 -2.377 -1.648 -4.007 0.965 RESID 139 (N): 6.971 -0.458 -0.969 -1.212 -4.830 -0.205 RESID 140 (N): -0.796 -0.207 ----- -2.509 -2.590 0.880 RESID 141 (P): ----- -0.274 ----- -1.353 -3.866 ----- RESID 142 (K): -3.327 0.094 -2.807 -3.408 -2.655 -0.206 RESID 143 (D): 1.104 0.056 ----- -2.243 -2.191 0.349 RESID 144 (F): -2.177 -0.173 ----- -1.427 -2.471 0.085 RESID 145 (Q): -0.745 0.264 -2.541 -2.956 -2.892 0.026 RESID 146 (E): -1.367 -0.022 -2.140 -2.520 -2.177 -0.044 RESID 147 (L): 0.318 0.049 ----- -3.069 -1.839 0.223 RESID 148 (N): -1.206 0.144 ----- -3.864 -1.273 0.061 RESID 149 (K): 1.456 -0.048 ----- -2.236 -2.629 -0.213 RESID 150 (Q): -0.321 -0.038 ----- -2.408 -3.237 0.352 RESID 151 (T): 0.899 -0.374 ----- -1.618 -2.002 -0.401 RESID 152 (K): 2.265 -0.404 -1.096 -1.948 -2.881 -0.214 RESID 153 (K): -1.129 -0.255 -1.169 -1.369 -4.454 0.297 RESID 154 (N): -0.396 -0.103 ----- -1.184 -3.692 -0.261 RESID 155 (M): -1.083 0.121 -4.395 -4.397 -2.151 -0.337 RESID 156 (T): 0.522 0.263 -1.158 -4.146 -1.099 -0.391 RESID 157 (I): -3.794 -0.149 -2.536 -1.975 -2.672 -0.547 RESID 158 (D): 1.162 -0.030 -3.130 -2.630 -2.373 0.103 RESID 159 (G): -0.706 ----- ----- -2.418 ----- -0.026 RESID 160 (K): 1.255 -0.112 -2.321 -2.282 -4.804 0.245 RESID 161 (E): -1.893 -0.551 -2.617 -2.025 -2.591 -0.119 RESID 162 (L): 3.408 0.338 -2.066 -3.466 -5.062 0.461 RESID 163 (T): 1.188 -0.115 -3.004 -1.759 -2.548 0.664 RESID 164 (I): 2.320 1.130 ----- -5.503 -1.788 0.223 RESID 165 (S): -0.240 0.457 ----- -2.175 -2.325 1.022 RESID 166 (P): ----- -0.027 -4.156 -2.284 -2.183 ----- RESID 167 (A): 0.271 -0.008 ----- -4.042 -1.611 0.372 RESID 168 (Y): -3.596 0.132 -3.362 -2.161 -1.230 0.424 RESID 169 (L): -1.205 0.672 -2.985 -3.632 1.968 0.632 RESID 170 (L): -1.039 0.209 ----- -2.122 -1.442 0.427 RESID 171 (W): 5.662 -0.747 -3.157 -0.361 -3.182 0.278 DATA CS_STAT_INFO N RMS: 3.487 ppm Count: 155 Average Difference: -0.021 +/- 3.499 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 159 Average Difference: -0.002 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 2.663 ppm Count: 87 Average Difference: 2.498 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 2.827 ppm Count: 165 Average Difference: 2.400 +/- 1.499 ppm DATA CS_STAT_INFO CB RMS: 2.828 ppm Count: 159 Average Difference: 2.486 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 155 Average Difference: -0.158 +/- 0.535 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 120.767 -5.096 RESID 5 (M): HA 5.358 5.358 5.011 0.347 RESID 5 (M): C 171.746 171.746 174.463 -2.717 RESID 5 (M): CA 51.440 51.440 54.508 -3.068 RESID 5 (M): CB 33.375 33.375 37.548 -4.173 RESID 5 (M): H 8.283 8.283 7.653 0.630 RESID 6 (L): N 117.137 117.137 121.417 -4.280 RESID 6 (L): HA 5.142 5.142 4.832 0.310 RESID 6 (L): C 172.261 172.261 174.365 -2.104 RESID 6 (L): CA 50.824 50.824 54.024 -3.200 RESID 6 (L): CB 43.167 43.167 45.601 -2.434 RESID 6 (L): H 8.686 8.686 8.645 0.041 RESID 7 (V): N 120.735 120.735 123.611 -2.876 RESID 7 (V): HA 4.865 4.865 4.319 0.546 RESID 7 (V): C 172.221 172.221 174.188 -1.967 RESID 7 (V): CA 58.057 58.057 61.600 -3.543 RESID 7 (V): CB 31.724 31.724 34.551 -2.827 RESID 7 (V): H 9.037 9.037 7.899 1.138 RESID 8 (L): N 127.265 127.265 123.442 3.823 RESID 8 (L): HA 5.023 5.023 4.547 0.476 RESID 8 (L): C 171.788 171.788 174.600 -2.812 RESID 8 (L): CA 51.347 51.347 52.679 -1.332 RESID 8 (L): CB 41.164 41.164 45.196 -4.032 RESID 8 (L): H 9.268 9.268 8.585 0.683 RESID 9 (D): N 121.012 121.012 120.522 0.490 RESID 9 (D): HA 4.909 4.909 4.823 0.086 RESID 9 (D): CA 47.124 47.124 50.496 -3.372 RESID 9 (D): CB 42.409 42.409 42.433 -0.024 RESID 9 (D): H 7.994 7.994 7.655 0.339 RESID 10 (P): HA 5.291 5.291 4.723 0.568 RESID 10 (P): C 172.808 172.808 175.192 -2.384 RESID 10 (P): CA 60.590 60.590 62.114 -1.524 RESID 10 (P): CB 32.641 32.641 33.035 -0.395 RESID 11 (A): N 117.635 117.635 121.101 -3.466 RESID 11 (A): HA 4.142 4.142 4.521 -0.379 RESID 11 (A): C 176.261 176.261 175.948 0.313 RESID 11 (A): CA 49.568 49.568 52.406 -2.838 RESID 11 (A): CB 17.008 17.008 19.482 -2.474 RESID 11 (A): H 7.596 7.596 8.214 -0.618 RESID 12 (L): N 120.438 120.438 124.569 -4.131 RESID 12 (L): HA 4.373 4.373 4.820 -0.447 RESID 12 (L): CA 50.650 50.650 52.391 -1.741 RESID 12 (L): CB 38.144 38.144 41.850 -3.706 RESID 12 (L): H 8.534 8.534 8.159 0.375 RESID 13 (P): HA 4.324 4.324 4.491 -0.167 RESID 13 (P): CA 60.434 60.434 62.386 -1.952 RESID 13 (P): CB 29.851 29.851 32.417 -2.566 RESID 14 (A): N 123.184 123.184 123.334 -0.150 RESID 14 (A): HA 4.020 4.020 4.084 -0.064 RESID 14 (A): C 174.793 174.793 177.877 -3.084 RESID 14 (A): CA 51.423 51.423 54.403 -2.980 RESID 14 (A): CB 16.195 16.195 18.775 -2.580 RESID 14 (A): H 8.455 8.455 8.541 -0.086 RESID 15 (N): N 111.259 111.259 113.484 -2.225 RESID 15 (N): HA 4.521 4.521 4.578 -0.057 RESID 15 (N): C 172.375 172.375 175.618 -3.243 RESID 15 (N): CA 50.473 50.473 53.571 -3.098 RESID 15 (N): CB 34.851 34.851 37.698 -2.847 RESID 15 (N): H 8.012 8.012 8.019 -0.007 RESID 16 (I): N 121.194 121.194 121.259 -0.065 RESID 16 (I): HA 4.212 4.212 4.155 0.057 RESID 16 (I): CA 57.399 57.399 61.783 -4.384 RESID 16 (I): CB 34.110 34.110 37.566 -3.456 RESID 16 (I): H 7.367 7.367 7.470 -0.103 RESID 17 (T): N 117.674 117.674 111.559 6.115 RESID 17 (T): HA 4.710 4.710 4.511 0.199 RESID 17 (T): C 173.078 173.078 175.547 -2.469 RESID 17 (T): CA 57.222 57.222 59.727 -2.505 RESID 17 (T): CB 69.717 69.717 71.569 -1.851 RESID 17 (T): H 8.577 8.577 7.799 0.778 RESID 18 (L): N 121.057 121.057 120.688 0.369 RESID 18 (L): HA 3.908 3.908 4.026 -0.118 RESID 18 (L): C 176.674 176.674 177.573 -0.899 RESID 18 (L): CA 55.664 55.664 57.842 -2.178 RESID 18 (L): CB 39.586 39.586 42.035 -2.449 RESID 18 (L): H 8.778 8.778 8.697 0.081 RESID 19 (K): N 115.813 115.813 116.809 -0.996 RESID 19 (K): HA 4.024 4.024 4.172 -0.148 RESID 19 (K): CA 55.761 55.761 58.241 -2.480 RESID 19 (K): CB 29.572 29.572 32.314 -2.742 RESID 19 (K): H 7.850 7.850 7.424 0.426 RESID 20 (D): N 116.001 116.001 119.547 -3.546 RESID 20 (D): HA 4.666 4.666 4.516 0.150 RESID 20 (D): C 174.838 174.838 178.273 -3.435 RESID 20 (D): CA 52.567 52.567 55.758 -3.191 RESID 20 (D): CB 40.229 40.229 41.086 -0.857 RESID 20 (D): H 7.498 7.498 7.786 -0.288 RESID 21 (L): N 121.133 121.133 122.831 -1.698 RESID 21 (L): HA 4.147 4.147 4.255 -0.108 RESID 21 (L): CA 57.000 57.000 59.642 -2.642 RESID 21 (L): CB 38.071 38.071 40.195 -2.124 RESID 21 (L): H 7.695 7.695 7.467 0.228 RESID 23 (S): N 110.815 110.815 114.795 -3.980 RESID 23 (S): HA 4.214 4.214 4.313 -0.099 RESID 23 (S): CA 57.932 57.932 60.563 -2.631 RESID 23 (S): CB 60.396 60.396 63.265 -2.869 RESID 23 (S): H 7.532 7.532 7.600 -0.068 RESID 24 (L): N 121.943 121.943 118.706 3.237 RESID 24 (L): HA 4.126 4.126 4.227 -0.101 RESID 24 (L): CA 53.663 53.663 55.767 -2.104 RESID 24 (L): CB 41.869 41.869 43.513 -1.644 RESID 24 (L): H 7.348 7.348 7.525 -0.177 RESID 25 (Y): N 116.328 116.328 117.100 -0.772 RESID 25 (Y): HA 4.591 4.591 4.906 -0.315 RESID 25 (Y): CA 52.362 52.362 55.734 -3.372 RESID 25 (Y): CB 37.213 37.213 40.574 -3.361 RESID 25 (Y): H 7.966 7.966 7.528 0.438 RESID 26 (P): HA 4.590 4.590 4.600 -0.010 RESID 26 (P): C 176.422 176.422 177.424 -1.002 RESID 26 (P): CA 62.659 62.659 64.099 -1.440 RESID 26 (P): CB 29.398 29.398 32.336 -2.938 RESID 27 (S): N 111.342 111.342 113.835 -2.493 RESID 27 (S): HA 4.613 4.613 4.440 0.173 RESID 27 (S): CA 57.586 57.586 59.464 -1.878 RESID 27 (S): CB 60.346 60.346 62.959 -2.613 RESID 27 (S): H 8.830 8.830 8.641 0.189 RESID 28 (F): N 122.984 122.984 121.386 1.598 RESID 28 (F): HA 4.992 4.992 4.893 0.099 RESID 28 (F): CA 52.579 52.579 57.108 -4.529 RESID 28 (F): CB 32.661 32.661 37.620 -4.959 RESID 28 (F): H 8.753 8.753 8.427 0.326 RESID 29 (H): N 116.556 116.556 121.803 -5.247 RESID 29 (H): HA 4.298 4.298 4.836 -0.538 RESID 29 (H): C 172.282 172.282 176.295 -4.013 RESID 29 (H): CA 55.941 55.941 57.483 -1.542 RESID 29 (H): CB 26.656 26.656 32.641 -5.985 RESID 29 (H): H 7.451 7.451 8.329 -0.878 RESID 30 (S): N 115.482 115.482 119.393 -3.911 RESID 30 (S): HA 4.611 4.611 4.230 0.381 RESID 30 (S): C 171.589 171.589 173.359 -1.770 RESID 30 (S): CA 55.239 55.239 57.366 -2.127 RESID 30 (S): CB 60.267 60.267 62.688 -2.421 RESID 30 (S): H 8.696 8.696 8.542 0.154 RESID 31 (A): N 125.327 125.327 122.236 3.091 RESID 31 (A): HA 3.312 3.312 4.445 -1.133 RESID 31 (A): CA 50.502 50.502 50.643 -0.141 RESID 31 (A): CB 16.312 16.312 19.995 -3.683 RESID 31 (A): H 7.605 7.605 7.477 0.128 RESID 32 (S): N 115.142 115.142 115.863 -0.721 RESID 32 (S): HA 4.487 4.487 4.563 -0.076 RESID 32 (S): C 171.869 171.869 173.335 -1.466 RESID 32 (S): CA 55.612 55.612 57.711 -2.099 RESID 32 (S): CB 62.147 62.147 63.326 -1.179 RESID 32 (S): H 8.949 8.949 8.645 0.304 RESID 33 (D): N 116.955 116.955 118.474 -1.519 RESID 33 (D): HA 4.680 4.680 4.871 -0.191 RESID 33 (D): C 170.979 170.979 173.960 -2.981 RESID 33 (D): CA 51.502 51.502 53.531 -2.029 RESID 33 (D): CB 41.889 41.889 43.431 -1.542 RESID 33 (D): H 7.385 7.385 7.798 -0.413 RESID 34 (I): N 116.837 116.837 119.671 -2.834 RESID 34 (I): HA 5.268 5.268 4.710 0.558 RESID 34 (I): C 170.527 170.527 173.745 -3.218 RESID 34 (I): CA 56.469 56.469 60.611 -4.142 RESID 34 (I): CB 38.344 38.344 41.051 -2.707 RESID 34 (I): H 8.690 8.690 8.298 0.392 RESID 35 (F): N 121.424 121.424 122.767 -1.343 RESID 35 (F): HA 4.841 4.841 4.964 -0.123 RESID 35 (F): CA 52.947 52.947 55.908 -2.961 RESID 35 (F): CB 37.924 37.924 41.138 -3.214 RESID 35 (F): H 8.404 8.404 7.894 0.510 RESID 36 (N): N 119.667 119.667 124.075 -4.408 RESID 36 (N): HA 5.837 5.837 4.840 0.997 RESID 36 (N): CA 49.167 49.167 53.586 -4.419 RESID 36 (N): CB 37.068 37.068 39.221 -2.153 RESID 36 (N): H 8.672 8.672 8.696 -0.024 RESID 37 (V): N 115.079 115.079 116.304 -1.225 RESID 37 (V): HA 4.596 4.596 4.574 0.022 RESID 37 (V): C 171.184 171.184 173.890 -2.706 RESID 37 (V): CA 56.363 56.363 59.429 -3.066 RESID 37 (V): CB 33.592 33.592 35.077 -1.485 RESID 37 (V): H 8.621 8.621 7.811 0.810 RESID 38 (A): N 125.075 125.075 122.025 3.050 RESID 38 (A): HA 4.633 4.633 4.487 0.146 RESID 38 (A): CA 49.472 49.472 51.728 -2.256 RESID 38 (A): CB 16.330 16.330 19.753 -3.423 RESID 38 (A): H 9.006 9.006 8.631 0.375 RESID 39 (K): N 123.664 123.664 120.890 2.774 RESID 39 (K): HA 4.102 4.102 4.457 -0.355 RESID 39 (K): CA 52.225 52.225 55.204 -2.979 RESID 39 (K): CB 30.399 30.399 32.031 -1.632 RESID 39 (K): H 8.643 8.643 7.772 0.871 RESID 40 (P): HA 4.177 4.177 4.272 -0.095 RESID 40 (P): C 175.007 175.007 177.064 -2.057 RESID 40 (P): CA 62.383 62.383 64.975 -2.592 RESID 40 (P): CB 29.300 29.300 32.034 -2.734 RESID 41 (K): N 114.666 114.666 115.085 -0.419 RESID 41 (K): HA 4.057 4.057 4.476 -0.419 RESID 41 (K): CA 55.027 55.027 55.914 -0.887 RESID 41 (K): CB 28.854 28.854 33.304 -4.450 RESID 41 (K): H 8.419 8.419 8.148 0.271 RESID 42 (N): N 115.006 115.006 119.282 -4.276 RESID 42 (N): HA 4.989 4.989 5.150 -0.161 RESID 42 (N): CA 49.233 49.233 50.720 -1.487 RESID 42 (N): CB 36.682 36.682 39.176 -2.494 RESID 42 (N): H 7.729 7.729 7.497 0.232 RESID 43 (P): HA 4.666 4.666 4.543 0.123 RESID 43 (P): C 174.156 174.156 177.714 -3.558 RESID 43 (P): CA 62.235 62.235 64.367 -2.132 RESID 43 (P): CB 29.268 29.268 32.011 -2.743 RESID 44 (S): N 114.353 114.353 114.787 -0.434 RESID 44 (S): HA 4.394 4.394 4.350 0.044 RESID 44 (S): CA 57.157 57.157 59.871 -2.714 RESID 44 (S): CB 60.850 60.850 63.862 -3.013 RESID 44 (S): H 7.792 7.792 8.087 -0.295 RESID 45 (T): N 115.368 115.368 113.878 1.490 RESID 45 (T): HA 4.670 4.670 4.554 0.116 RESID 45 (T): C 169.565 169.565 173.053 -3.488 RESID 45 (T): CA 57.454 57.454 60.526 -3.072 RESID 45 (T): CB 68.685 68.685 71.478 -2.793 RESID 45 (T): H 8.221 8.221 7.627 0.594 RESID 46 (N): N 117.971 117.971 123.328 -5.357 RESID 46 (N): HA 5.710 5.710 5.005 0.705 RESID 46 (N): C 172.576 172.576 175.074 -2.498 RESID 46 (N): CA 49.495 49.495 53.724 -4.229 RESID 46 (N): CB 39.429 39.429 40.494 -1.065 RESID 46 (N): H 8.367 8.367 8.604 -0.237 RESID 47 (V): N 112.298 112.298 112.555 -0.257 RESID 47 (V): HA 4.795 4.795 4.892 -0.097 RESID 47 (V): C 172.889 172.889 173.980 -1.091 RESID 47 (V): CA 57.475 57.475 59.422 -1.947 RESID 47 (V): CB 31.807 31.807 34.770 -2.963 RESID 47 (V): H 9.272 9.272 9.048 0.224 RESID 48 (S): N 115.257 115.257 113.335 1.922 RESID 48 (S): HA 5.449 5.449 4.848 0.601 RESID 48 (S): CA 55.515 55.515 57.276 -1.761 RESID 48 (S): CB 62.916 62.916 65.206 -2.289 RESID 48 (S): H 8.654 8.654 8.214 0.440 RESID 49 (V): N 125.395 125.395 120.277 5.118 RESID 49 (V): HA 4.428 4.428 4.040 0.388 RESID 49 (V): C 170.803 170.803 173.831 -3.028 RESID 49 (V): CA 58.323 58.323 60.625 -2.302 RESID 49 (V): CB 29.861 29.861 33.436 -3.575 RESID 49 (V): H 9.252 9.252 7.651 1.601 RESID 50 (V): N 126.413 126.413 124.508 1.905 RESID 50 (V): HA 4.361 4.361 4.146 0.215 RESID 50 (V): C 172.270 172.270 175.026 -2.756 RESID 50 (V): CA 58.197 58.197 60.562 -2.365 RESID 50 (V): CB 30.261 30.261 33.809 -3.548 RESID 50 (V): H 9.011 9.011 7.886 1.125 RESID 51 (V): N 123.363 123.363 120.470 2.893 RESID 51 (V): HA 4.357 4.357 4.328 0.029 RESID 51 (V): CA 58.109 58.109 61.011 -2.902 RESID 51 (V): CB 31.150 31.150 34.422 -3.272 RESID 51 (V): H 7.801 7.801 8.069 -0.268 RESID 52 (F): N 121.151 121.151 119.464 1.687 RESID 52 (F): HA 4.704 4.704 4.750 -0.046 RESID 52 (F): CA 58.898 58.898 57.486 1.413 RESID 52 (F): CB 41.250 41.250 42.654 -1.404 RESID 52 (F): H 8.161 8.161 8.517 -0.356 RESID 53 (D): N 118.329 118.329 120.685 -2.356 RESID 53 (D): HA 4.746 4.746 4.679 0.067 RESID 53 (D): C 173.974 173.974 176.489 -2.515 RESID 53 (D): CA 53.111 53.111 55.108 -1.996 RESID 53 (D): CB 39.429 39.429 42.480 -3.051 RESID 53 (D): H 9.893 9.893 8.753 1.140 RESID 54 (S): N 109.050 109.050 110.892 -1.842 RESID 54 (S): HA 4.955 4.955 4.798 0.157 RESID 54 (S): CA 54.130 54.130 57.642 -3.512 RESID 54 (S): CB 64.123 64.123 64.606 -0.483 RESID 54 (S): H 7.555 7.555 7.701 -0.146 RESID 55 (T): N 118.117 118.117 112.600 5.517 RESID 55 (T): HA 3.915 3.915 4.002 -0.087 RESID 55 (T): C 173.501 173.501 176.269 -2.768 RESID 55 (T): CA 63.359 63.359 65.466 -2.107 RESID 55 (T): CB 65.638 65.638 68.387 -2.749 RESID 55 (T): H 8.995 8.995 8.610 0.385 RESID 56 (K): N 123.226 123.226 121.511 1.715 RESID 56 (K): HA 4.043 4.043 3.927 0.116 RESID 56 (K): C 175.347 175.347 178.500 -3.153 RESID 56 (K): CA 56.367 56.367 60.005 -3.638 RESID 56 (K): CB 29.485 29.485 32.212 -2.727 RESID 56 (K): H 8.161 8.161 7.692 0.469 RESID 57 (D): N 117.820 117.820 118.938 -1.118 RESID 57 (D): HA 4.365 4.365 4.347 0.018 RESID 57 (D): CA 54.503 54.503 56.497 -1.994 RESID 57 (D): CB 38.058 38.058 40.515 -2.457 RESID 57 (D): H 7.593 7.593 7.591 0.002 RESID 58 (V): N 120.383 120.383 120.258 0.125 RESID 58 (V): HA 2.424 2.424 2.808 -0.384 RESID 58 (V): CA 62.988 62.988 66.540 -3.552 RESID 58 (V): CB 28.487 28.487 31.448 -2.961 RESID 58 (V): H 7.281 7.281 7.325 -0.044 RESID 59 (E): N 121.261 121.261 118.914 2.347 RESID 59 (E): HA 3.914 3.914 3.939 -0.025 RESID 59 (E): CA 56.938 56.938 59.493 -2.555 RESID 59 (E): CB 26.582 26.582 29.352 -2.770 RESID 59 (E): H 7.922 7.922 8.275 -0.353 RESID 60 (D): N 120.765 120.765 120.569 0.196 RESID 60 (D): HA 4.369 4.369 4.309 0.060 RESID 60 (D): CA 54.626 54.626 57.181 -2.555 RESID 60 (D): CB 37.835 37.835 40.379 -2.544 RESID 60 (D): H 8.255 8.255 7.653 0.602 RESID 61 (A): N 123.491 123.491 121.661 1.830 RESID 61 (A): HA 4.175 4.175 3.729 0.446 RESID 61 (A): C 177.885 177.885 179.142 -1.257 RESID 61 (A): CA 52.569 52.569 54.248 -1.679 RESID 61 (A): CB 17.796 17.796 17.707 0.089 RESID 61 (A): H 7.935 7.935 7.767 0.168 RESID 62 (H): N 118.694 118.694 117.887 0.807 RESID 62 (H): HA 4.079 4.079 4.291 -0.212 RESID 62 (H): CA 56.731 56.731 59.087 -2.356 RESID 62 (H): CB 29.333 29.333 29.968 -0.635 RESID 62 (H): H 8.624 8.624 8.353 0.271 RESID 63 (S): N 114.190 114.190 113.461 0.729 RESID 63 (S): HA 4.126 4.126 4.326 -0.200 RESID 63 (S): C 173.876 173.876 177.180 -3.304 RESID 63 (S): CA 58.749 58.749 60.903 -2.154 RESID 63 (S): CB 60.292 60.292 62.822 -2.530 RESID 63 (S): H 8.560 8.560 8.177 0.383 RESID 64 (G): N 106.617 106.617 109.506 -2.889 RESID 64 (G): CA 43.351 43.351 47.228 -3.877 RESID 64 (G): H 7.738 7.738 7.830 -0.092 RESID 65 (L): N 122.000 122.000 118.617 3.383 RESID 65 (L): HA 4.186 4.186 4.699 -0.513 RESID 65 (L): CA 53.439 53.439 53.987 -0.548 RESID 65 (L): CB 39.948 39.948 42.317 -2.369 RESID 65 (L): H 7.369 7.369 7.525 -0.156 RESID 66 (L): N 122.177 122.177 122.197 -0.020 RESID 66 (L): HA 4.247 4.247 4.302 -0.055 RESID 66 (L): CA 53.191 53.191 55.568 -2.377 RESID 66 (L): CB 39.403 39.403 40.083 -0.680 RESID 66 (L): H 8.018 8.018 7.531 0.487 RESID 67 (K): N 120.859 120.859 123.270 -2.411 RESID 67 (K): HA 4.260 4.260 4.480 -0.220 RESID 67 (K): CA 54.161 54.161 56.145 -1.984 RESID 67 (K): CB 30.273 30.273 33.627 -3.353 RESID 67 (K): H 8.029 8.029 8.494 -0.465 RESID 68 (G): N 108.599 108.599 109.134 -0.535 RESID 68 (G): C 171.281 171.281 174.243 -2.962 RESID 68 (G): CA 43.012 43.012 45.562 -2.550 RESID 68 (G): H 8.079 8.079 8.427 -0.348 RESID 69 (N): N 118.693 118.693 119.120 -0.427 RESID 69 (N): HA 4.769 4.769 4.902 -0.133 RESID 69 (N): C 172.672 172.672 173.401 -0.729 RESID 69 (N): CA 50.211 50.211 52.632 -2.421 RESID 69 (N): CB 36.333 36.333 41.959 -5.626 RESID 69 (N): H 8.276 8.276 7.822 0.454 RESID 70 (S): N 116.155 116.155 115.696 0.459 RESID 70 (S): HA 4.431 4.431 4.637 -0.206 RESID 70 (S): C 172.217 172.217 175.104 -2.887 RESID 70 (S): CA 56.233 56.233 57.903 -1.670 RESID 70 (S): CB 61.116 61.116 65.148 -4.032 RESID 70 (S): H 8.280 8.280 8.723 -0.443 RESID 71 (R): N 121.725 121.725 121.070 0.655 RESID 71 (R): HA 4.314 4.314 4.305 0.009 RESID 71 (R): CA 53.637 53.637 55.737 -2.100 RESID 71 (R): CB 27.639 27.639 28.017 -0.378 RESID 71 (R): H 8.374 8.374 8.658 -0.284 RESID 72 (Q): N 120.077 120.077 116.515 3.562 RESID 72 (Q): HA 4.484 4.484 4.584 -0.100 RESID 72 (Q): C 172.511 172.511 173.945 -1.434 RESID 72 (Q): CA 52.943 52.943 54.914 -1.971 RESID 72 (Q): CB 28.004 28.004 32.910 -4.906 RESID 72 (Q): H 7.830 7.830 7.619 0.211 RESID 73 (T): N 120.260 120.260 114.023 6.237 RESID 73 (T): HA 4.397 4.397 4.452 -0.055 RESID 73 (T): C 170.462 170.462 173.002 -2.540 RESID 73 (T): CA 59.792 59.792 60.972 -1.180 RESID 73 (T): CB 67.064 67.064 70.632 -3.568 RESID 73 (T): H 8.737 8.737 7.987 0.750 RESID 74 (V): N 123.902 123.902 118.541 5.361 RESID 74 (V): HA 5.110 5.110 4.501 0.609 RESID 74 (V): C 171.930 171.930 173.792 -1.862 RESID 74 (V): CA 57.518 57.518 59.959 -2.441 RESID 74 (V): CB 31.688 31.688 33.095 -1.407 RESID 74 (V): H 7.921 7.921 8.096 -0.175 RESID 75 (W): N 127.148 127.148 126.814 0.334 RESID 75 (W): HA 4.999 4.999 5.141 -0.142 RESID 75 (W): C 172.241 172.241 175.366 -3.125 RESID 75 (W): CA 52.870 52.870 55.545 -2.675 RESID 75 (W): CB 30.682 30.682 32.742 -2.060 RESID 75 (W): H 9.143 9.143 9.093 0.050 RESID 76 (R): N 121.619 121.619 119.360 2.259 RESID 76 (R): HA 4.750 4.750 4.649 0.101 RESID 76 (R): CA 53.132 53.132 55.041 -1.909 RESID 76 (R): CB 29.524 29.524 32.295 -2.772 RESID 76 (R): H 8.860 8.860 8.733 0.127 RESID 77 (G): N 110.567 110.567 106.898 3.669 RESID 77 (G): C 168.772 168.772 171.499 -2.727 RESID 77 (G): CA 43.608 43.608 45.722 -2.114 RESID 77 (G): H 8.122 8.122 7.944 0.178 RESID 78 (Y): N 116.722 116.722 119.727 -3.005 RESID 78 (Y): HA 5.562 5.562 5.315 0.247 RESID 78 (Y): CA 53.865 53.865 57.148 -3.283 RESID 78 (Y): CB 39.626 39.626 40.299 -0.673 RESID 78 (Y): H 8.867 8.867 8.142 0.725 RESID 79 (L): N 120.628 120.628 124.758 -4.130 RESID 79 (L): HA 5.577 5.577 4.477 1.100 RESID 79 (L): C 174.574 174.574 176.810 -2.236 RESID 79 (L): CA 50.530 50.530 55.586 -5.056 RESID 79 (L): CB 42.181 42.181 41.976 0.205 RESID 79 (L): H 8.853 8.853 8.547 0.306 RESID 80 (T): N 116.583 116.583 116.119 0.464 RESID 80 (T): HA 5.573 5.573 5.103 0.470 RESID 80 (T): C 169.369 169.369 173.665 -4.296 RESID 80 (T): CA 56.194 56.194 60.893 -4.699 RESID 80 (T): CB 68.561 68.561 70.969 -2.408 RESID 80 (T): H 9.725 9.725 8.440 1.285 RESID 81 (T): N 113.045 113.045 111.862 1.183 RESID 81 (T): HA 4.479 4.479 4.757 -0.278 RESID 81 (T): C 173.143 173.143 173.280 -0.137 RESID 81 (T): CA 58.641 58.641 60.756 -2.115 RESID 81 (T): CB 67.617 67.617 69.188 -1.571 RESID 81 (T): H 7.320 7.320 8.287 -0.967 RESID 82 (D): N 125.143 125.143 123.078 2.065 RESID 82 (D): HA 4.443 4.443 4.801 -0.358 RESID 82 (D): CA 51.987 51.987 53.722 -1.735 RESID 82 (D): CB 39.157 39.157 42.638 -3.481 RESID 82 (D): H 8.314 8.314 7.596 0.718 RESID 83 (K): N 119.224 119.224 125.629 -6.405 RESID 83 (K): HA 3.693 3.693 3.894 -0.201 RESID 83 (K): C 174.124 174.124 175.993 -1.869 RESID 83 (K): CA 52.998 52.998 56.802 -3.804 RESID 83 (K): CB 30.318 30.318 30.894 -0.576 RESID 83 (K): H 7.810 7.810 8.818 -1.008 RESID 84 (E): N 119.676 119.676 120.238 -0.562 RESID 84 (E): HA 4.130 4.130 4.396 -0.266 RESID 84 (E): C 173.418 173.418 176.218 -2.800 RESID 84 (E): CA 54.334 54.334 56.492 -2.158 RESID 84 (E): CB 27.270 27.270 31.956 -4.686 RESID 84 (E): H 8.167 8.167 8.361 -0.194 RESID 85 (V): N 118.088 118.088 122.780 -4.692 RESID 85 (V): HA 4.362 4.362 4.508 -0.146 RESID 85 (V): CA 56.822 56.822 58.935 -2.113 RESID 85 (V): CB 30.761 30.761 32.270 -1.509 RESID 85 (V): H 6.917 6.917 7.719 -0.802 RESID 87 (G): N 107.536 107.536 112.016 -4.480 RESID 87 (G): C 172.179 172.179 174.346 -2.167 RESID 87 (G): CA 43.267 43.267 44.864 -1.597 RESID 87 (G): H 8.391 8.391 8.477 -0.086 RESID 88 (L): N 118.801 118.801 118.517 0.284 RESID 88 (L): HA 4.438 4.438 4.604 -0.166 RESID 88 (L): CA 52.462 52.462 55.663 -3.201 RESID 88 (L): CB 40.821 40.821 42.458 -1.637 RESID 88 (L): H 7.177 7.177 7.388 -0.211 RESID 89 (V): N 121.225 121.225 121.422 -0.197 RESID 89 (V): HA 4.329 4.329 4.303 0.026 RESID 89 (V): CA 58.514 58.514 60.948 -2.434 RESID 89 (V): CB 31.884 31.884 35.210 -3.326 RESID 89 (V): H 8.753 8.753 8.566 0.187 RESID 90 (L): N 129.266 129.266 127.458 1.808 RESID 90 (L): HA 4.055 4.055 4.421 -0.366 RESID 90 (L): C 171.746 171.746 176.408 -4.662 RESID 90 (L): CA 53.465 53.465 54.935 -1.470 RESID 90 (L): CB 40.119 40.119 42.514 -2.395 RESID 90 (L): H 8.620 8.620 8.522 0.098 RESID 91 (M): N 126.101 126.101 124.157 1.944 RESID 91 (M): HA 4.816 4.816 4.224 0.592 RESID 91 (M): CA 50.407 50.407 56.607 -6.200 RESID 91 (M): CB 28.765 28.765 32.721 -3.956 RESID 91 (M): H 8.290 8.290 8.593 -0.303 RESID 92 (Q): N 122.413 122.413 120.038 2.375 RESID 92 (Q): HA 3.929 3.929 4.241 -0.312 RESID 92 (Q): C 172.421 172.421 175.278 -2.857 RESID 92 (Q): CA 55.740 55.740 58.078 -2.338 RESID 92 (Q): CB 26.456 26.456 29.487 -3.031 RESID 92 (Q): H 8.730 8.730 8.485 0.245 RESID 93 (D): N 112.856 112.856 118.770 -5.914 RESID 93 (D): HA 4.479 4.479 4.734 -0.255 RESID 93 (D): CA 51.111 51.111 53.396 -2.285 RESID 93 (D): CB 38.499 38.499 40.326 -1.827 RESID 93 (D): H 8.557 8.557 8.365 0.192 RESID 94 (L): N 117.181 117.181 119.514 -2.333 RESID 94 (L): HA 5.355 5.355 4.792 0.563 RESID 94 (L): CA 49.765 49.765 53.525 -3.760 RESID 94 (L): CB 44.663 44.663 46.463 -1.800 RESID 94 (L): H 7.141 7.141 7.191 -0.050 RESID 95 (A): N 117.634 117.634 121.138 -3.504 RESID 95 (A): HA 4.536 4.536 4.644 -0.108 RESID 95 (A): C 171.930 171.930 174.803 -2.873 RESID 95 (A): CA 48.787 48.787 51.260 -2.473 RESID 95 (A): CB 20.585 20.585 21.852 -1.267 RESID 95 (A): H 8.338 8.338 7.778 0.560 RESID 96 (F): N 117.026 117.026 118.614 -1.588 RESID 96 (F): HA 5.582 5.582 5.552 0.030 RESID 96 (F): C 172.303 172.303 176.075 -3.772 RESID 96 (F): CA 54.620 54.620 56.973 -2.353 RESID 96 (F): CB 39.480 39.480 41.890 -2.410 RESID 96 (F): H 9.148 9.148 8.263 0.885 RESID 97 (L): N 125.544 125.544 119.920 5.624 RESID 97 (L): HA 5.507 5.507 4.703 0.804 RESID 97 (L): C 172.103 172.103 174.555 -2.452 RESID 97 (L): CA 50.340 50.340 54.955 -4.615 RESID 97 (L): CB 44.055 44.055 45.911 -1.856 RESID 97 (L): H 9.727 9.727 8.435 1.292 RESID 98 (S): N 119.966 119.966 118.262 1.704 RESID 98 (S): HA 5.017 5.017 4.437 0.580 RESID 98 (S): CA 54.697 54.697 56.628 -1.931 RESID 98 (S): CB 63.504 63.504 65.638 -2.134 RESID 98 (S): H 9.377 9.377 8.192 1.185 RESID 99 (G): N 106.873 106.873 108.702 -1.829 RESID 99 (G): CA 42.725 42.725 45.479 -2.754 RESID 99 (G): H 8.611 8.611 8.441 0.170 RESID 100 (F): N 113.203 113.203 118.254 -5.051 RESID 100 (F): HA 4.573 4.573 4.734 -0.161 RESID 100 (F): CA 49.925 49.925 54.074 -4.149 RESID 100 (F): CB 34.871 34.871 37.670 -2.799 RESID 100 (F): H 6.247 6.247 6.996 -0.749 RESID 101 (P): HA 4.668 4.668 4.677 -0.009 RESID 101 (P): CA 60.482 60.482 61.418 -0.936 RESID 101 (P): CB 29.545 29.545 31.665 -2.120 RESID 102 (P): HA 4.800 4.800 4.533 0.267 RESID 102 (P): C 173.889 173.889 177.744 -3.855 RESID 102 (P): CA 61.121 61.121 64.397 -3.276 RESID 102 (P): CB 28.396 28.396 32.128 -3.732 RESID 103 (T): N 107.723 107.723 113.009 -5.286 RESID 103 (T): HA 4.032 4.032 4.151 -0.119 RESID 103 (T): CA 59.347 59.347 61.727 -2.380 RESID 103 (T): CB 65.694 65.694 67.667 -1.973 RESID 103 (T): H 7.083 7.083 8.058 -0.975 RESID 104 (F): N 120.962 120.962 121.421 -0.459 RESID 104 (F): HA 4.450 4.450 4.792 -0.342 RESID 104 (F): CA 55.302 55.302 57.110 -1.808 RESID 104 (F): CB 36.013 36.013 40.851 -4.838 RESID 104 (F): H 7.658 7.658 7.813 -0.155 RESID 105 (K): N 121.498 121.498 119.948 1.550 RESID 105 (K): HA 4.469 4.469 4.697 -0.228 RESID 105 (K): C 172.995 172.995 176.015 -3.020 RESID 105 (K): CA 53.096 53.096 55.587 -2.491 RESID 105 (K): CB 32.327 32.327 34.190 -1.863 RESID 105 (K): H 8.578 8.578 9.220 -0.642 RESID 106 (E): N 116.935 116.935 120.187 -3.252 RESID 106 (E): HA 4.870 4.870 4.679 0.191 RESID 106 (E): CA 51.743 51.743 55.361 -3.618 RESID 106 (E): CB 30.364 30.364 33.783 -3.420 RESID 106 (E): H 7.630 7.630 7.980 -0.350 RESID 107 (T): N 119.621 119.621 114.862 4.759 RESID 107 (T): HA 4.079 4.079 4.074 0.005 RESID 107 (T): CA 65.559 65.559 64.714 0.845 RESID 107 (T): CB 64.256 64.256 68.874 -4.618 RESID 107 (T): H 8.999 8.999 8.605 0.394 RESID 108 (N): N 118.158 118.158 117.634 0.524 RESID 108 (N): HA 4.325 4.325 4.546 -0.221 RESID 108 (N): C 174.526 174.526 176.286 -1.760 RESID 108 (N): CA 53.805 53.805 55.218 -1.413 RESID 108 (N): CB 35.373 35.373 38.169 -2.796 RESID 108 (N): H 8.955 8.955 8.524 0.431 RESID 109 (Q): N 117.945 117.945 119.983 -2.038 RESID 109 (Q): HA 4.061 4.061 4.181 -0.120 RESID 109 (Q): C 175.146 175.146 178.110 -2.964 RESID 109 (Q): CA 55.349 55.349 58.812 -3.463 RESID 109 (Q): CB 26.637 26.637 29.166 -2.529 RESID 109 (Q): H 7.373 7.373 7.314 0.059 RESID 110 (L): N 117.444 117.444 115.486 1.958 RESID 110 (L): HA 3.638 3.638 4.359 -0.721 RESID 110 (L): C 174.946 174.946 177.304 -2.358 RESID 110 (L): CA 54.047 54.047 56.268 -2.221 RESID 110 (L): CB 39.059 39.059 41.164 -2.105 RESID 110 (L): H 6.911 6.911 7.639 -0.728 RESID 111 (K): N 117.394 117.394 118.493 -1.099 RESID 111 (K): HA 3.486 3.486 4.067 -0.581 RESID 111 (K): CA 57.653 57.653 58.272 -0.619 RESID 111 (K): CB 30.445 30.445 32.778 -2.333 RESID 111 (K): H 8.114 8.114 7.834 0.280 RESID 112 (T): N 107.342 107.342 112.789 -5.447 RESID 112 (T): HA 4.087 4.087 4.295 -0.208 RESID 112 (T): C 172.243 172.243 175.024 -2.781 RESID 112 (T): CA 61.479 61.479 63.868 -2.389 RESID 112 (T): CB 66.694 66.694 70.013 -3.319 RESID 112 (T): H 7.261 7.261 7.738 -0.477 RESID 113 (K): N 118.725 118.725 123.735 -5.010 RESID 113 (K): HA 4.470 4.470 4.484 -0.015 RESID 113 (K): C 173.361 173.361 175.691 -2.330 RESID 113 (K): CA 51.574 51.574 55.420 -3.846 RESID 113 (K): CB 30.634 30.634 31.060 -0.426 RESID 113 (K): H 7.190 7.190 7.858 -0.668 RESID 114 (L): N 119.469 119.469 121.302 -1.833 RESID 114 (L): HA 4.140 4.140 4.812 -0.672 RESID 114 (L): CA 50.674 50.674 51.497 -0.823 RESID 114 (L): CB 39.043 39.043 41.855 -2.812 RESID 114 (L): H 7.116 7.116 7.828 -0.712 RESID 115 (P): HA 4.572 4.572 4.758 -0.186 RESID 115 (P): C 175.325 175.325 177.686 -2.361 RESID 115 (P): CA 60.048 60.048 63.307 -3.259 RESID 115 (P): CB 29.583 29.583 32.285 -2.702 RESID 116 (E): N 125.753 125.753 116.785 8.968 RESID 116 (E): HA 4.115 4.115 3.823 0.292 RESID 116 (E): CA 56.958 56.958 59.447 -2.489 RESID 116 (E): CB 26.981 26.981 28.351 -1.370 RESID 116 (E): H 9.130 9.130 8.544 0.586 RESID 117 (N): N 115.318 115.318 118.453 -3.135 RESID 117 (N): HA 4.375 4.375 4.456 -0.081 RESID 117 (N): C 172.675 172.675 176.783 -4.108 RESID 117 (N): CA 52.663 52.663 56.076 -3.413 RESID 117 (N): CB 34.637 34.637 37.973 -3.336 RESID 117 (N): H 8.767 8.767 8.283 0.484 RESID 118 (L): N 117.316 117.316 117.396 -0.080 RESID 118 (L): HA 4.347 4.347 4.388 -0.041 RESID 118 (L): CA 53.577 53.577 56.057 -2.480 RESID 118 (L): CB 41.273 41.273 42.139 -0.866 RESID 118 (L): H 7.445 7.445 7.698 -0.253 RESID 119 (S): N 113.505 113.505 113.413 0.092 RESID 119 (S): HA 3.871 3.871 4.627 -0.755 RESID 119 (S): C 172.947 172.947 174.656 -1.709 RESID 119 (S): CA 58.516 58.516 57.169 1.347 RESID 119 (S): CB 60.179 60.179 62.826 -2.647 RESID 119 (S): H 8.545 8.545 7.782 0.763 RESID 120 (S): N 111.486 111.486 118.646 -7.160 RESID 120 (S): HA 4.345 4.345 4.403 -0.058 RESID 120 (S): CA 57.020 57.020 61.079 -4.059 RESID 120 (S): CB 60.870 60.870 63.822 -2.952 RESID 120 (S): H 7.889 7.889 8.580 -0.691 RESID 121 (K): N 118.294 118.294 120.453 -2.159 RESID 121 (K): HA 4.615 4.615 4.524 0.091 RESID 121 (K): C 173.510 173.510 174.493 -0.983 RESID 121 (K): CA 54.200 54.200 55.725 -1.525 RESID 121 (K): CB 33.891 33.891 32.894 0.997 RESID 121 (K): H 7.632 7.632 8.006 -0.374 RESID 122 (V): N 110.300 110.300 112.791 -2.491 RESID 122 (V): HA 5.213 5.213 4.549 0.664 RESID 122 (V): CA 55.452 55.452 58.772 -3.320 RESID 122 (V): CB 33.601 33.601 35.084 -1.483 RESID 122 (V): H 7.308 7.308 7.315 -0.007 RESID 123 (K): N 119.285 119.285 116.129 3.156 RESID 123 (K): HA 4.556 4.556 4.697 -0.141 RESID 123 (K): C 173.165 173.165 174.664 -1.499 RESID 123 (K): CA 51.695 51.695 54.575 -2.880 RESID 123 (K): CB 32.894 32.894 34.987 -2.093 RESID 123 (K): H 8.740 8.740 8.409 0.331 RESID 124 (L): N 126.921 126.921 121.859 5.062 RESID 124 (L): HA 4.127 4.127 4.402 -0.275 RESID 124 (L): C 172.462 172.462 176.832 -4.370 RESID 124 (L): CA 52.549 52.549 55.378 -2.829 RESID 124 (L): CB 39.328 39.328 43.836 -4.508 RESID 124 (L): H 9.050 9.050 8.514 0.536 RESID 125 (L): N 126.099 126.099 115.081 11.018 RESID 125 (L): HA 4.317 4.317 4.661 -0.344 RESID 125 (L): C 173.981 173.981 175.855 -1.874 RESID 125 (L): CA 53.464 53.464 54.981 -1.518 RESID 125 (L): CB 39.649 39.649 42.791 -3.142 RESID 125 (L): H 8.681 8.681 8.119 0.562 RESID 126 (Q): N 113.030 113.030 119.614 -6.584 RESID 126 (Q): HA 4.371 4.371 4.676 -0.305 RESID 126 (Q): CA 52.134 52.134 55.497 -3.363 RESID 126 (Q): CB 31.027 31.027 32.477 -1.450 RESID 126 (Q): H 7.044 7.044 7.427 -0.383 RESID 127 (L): N 126.206 126.206 125.093 1.113 RESID 127 (L): HA 4.475 4.475 4.734 -0.259 RESID 127 (L): CA 52.003 52.003 54.176 -2.173 RESID 127 (L): CB 42.676 42.676 45.235 -2.559 RESID 127 (L): H 8.423 8.423 8.556 -0.133 RESID 128 (Y): N 127.886 127.886 123.342 4.544 RESID 128 (Y): HA 4.921 4.921 4.658 0.263 RESID 128 (Y): CA 54.184 54.184 57.060 -2.876 RESID 128 (Y): CB 34.272 34.272 39.379 -5.107 RESID 128 (Y): H 9.060 9.060 8.167 0.893 RESID 129 (S): N 120.191 120.191 118.582 1.609 RESID 129 (S): HA 4.039 4.039 4.418 -0.379 RESID 129 (S): CA 52.327 52.327 59.920 -7.593 RESID 129 (S): CB 60.236 60.236 62.388 -2.152 RESID 129 (S): H 8.673 8.673 8.541 0.132 RESID 130 (E): N 121.619 121.619 122.308 -0.689 RESID 130 (E): HA 4.197 4.197 3.906 0.291 RESID 130 (E): C 174.506 174.506 174.849 -0.343 RESID 130 (E): CA 56.326 56.326 57.905 -1.579 RESID 130 (E): CB 26.352 26.352 27.846 -1.494 RESID 130 (E): H 9.215 9.215 8.769 0.446 RESID 131 (A): N 119.654 119.654 122.109 -2.455 RESID 131 (A): HA 4.445 4.445 4.533 -0.088 RESID 131 (A): C 173.627 173.627 177.946 -4.319 RESID 131 (A): CA 48.899 48.899 51.803 -2.904 RESID 131 (A): CB 17.914 17.914 20.211 -2.297 RESID 131 (A): H 7.482 7.482 7.338 0.144 RESID 132 (S): N 112.146 112.146 114.974 -2.828 RESID 132 (S): HA 3.798 3.798 4.888 -1.090 RESID 132 (S): C 170.185 170.185 173.130 -2.945 RESID 132 (S): CA 56.274 56.274 57.265 -0.991 RESID 132 (S): CB 58.940 58.940 62.493 -3.553 RESID 132 (S): H 7.971 7.971 8.520 -0.549 RESID 133 (V): N 113.757 113.757 119.302 -5.545 RESID 133 (V): HA 5.276 5.276 4.796 0.480 RESID 133 (V): C 171.163 171.163 173.878 -2.715 RESID 133 (V): CA 56.800 56.800 60.855 -4.055 RESID 133 (V): CB 34.311 34.311 35.856 -1.545 RESID 133 (V): H 7.553 7.553 7.351 0.202 RESID 134 (A): N 125.522 125.522 123.588 1.934 RESID 134 (A): HA 5.484 5.484 4.716 0.768 RESID 134 (A): CA 47.415 47.415 51.049 -3.634 RESID 134 (A): CB 20.194 20.194 22.434 -2.240 RESID 134 (A): H 9.717 9.717 8.066 1.651 RESID 135 (L): N 124.257 124.257 118.307 5.950 RESID 135 (L): HA 4.671 4.671 5.201 -0.530 RESID 135 (L): CA 63.200 63.200 52.920 10.280 RESID 135 (L): CB 42.726 42.726 45.909 -3.183 RESID 135 (L): H 8.939 8.939 8.426 0.513 RESID 136 (L): N 125.422 125.422 121.194 4.228 RESID 136 (L): HA 4.979 4.979 4.724 0.255 RESID 136 (L): C 171.568 171.568 175.312 -3.744 RESID 136 (L): CA 49.953 49.953 53.861 -3.908 RESID 136 (L): CB 42.798 42.798 45.323 -2.525 RESID 136 (L): H 9.236 9.236 8.798 0.438 RESID 137 (K): N 120.142 120.142 121.978 -1.836 RESID 137 (K): HA 5.012 5.012 4.541 0.471 RESID 137 (K): CA 51.398 51.398 54.096 -2.698 RESID 137 (K): CB 33.145 33.145 33.817 -0.672 RESID 137 (K): H 8.807 8.807 8.760 0.047 RESID 138 (L): N 128.557 128.557 121.721 6.836 RESID 138 (L): HA 4.273 4.273 4.762 -0.489 RESID 138 (L): C 173.512 173.512 176.668 -3.156 RESID 138 (L): CA 52.289 52.289 53.203 -0.914 RESID 138 (L): CB 39.208 39.208 43.357 -4.149 RESID 138 (L): H 8.717 8.717 7.781 0.936 RESID 139 (N): N 122.417 122.417 117.381 5.036 RESID 139 (N): HA 4.332 4.332 4.547 -0.215 RESID 139 (N): C 173.325 173.325 174.551 -1.226 RESID 139 (N): CA 52.778 52.778 56.086 -3.308 RESID 139 (N): CB 34.957 34.957 39.439 -4.482 RESID 139 (N): H 8.156 8.156 9.014 -0.858 RESID 140 (N): N 117.053 117.053 112.115 4.938 RESID 140 (N): HA 5.035 5.035 5.147 -0.112 RESID 140 (N): CA 47.711 47.711 51.473 -3.762 RESID 140 (N): CB 37.855 37.855 40.688 -2.833 RESID 140 (N): H 9.065 9.065 7.742 1.323 RESID 141 (P): HA 4.204 4.204 4.412 -0.208 RESID 141 (P): CA 62.720 62.720 64.089 -1.369 RESID 141 (P): CB 28.283 28.283 32.368 -4.085 RESID 142 (K): N 116.432 116.432 119.901 -3.469 RESID 142 (K): HA 4.207 4.207 3.943 0.264 RESID 142 (K): C 175.296 175.296 178.462 -3.166 RESID 142 (K): CA 55.710 55.710 59.964 -4.254 RESID 142 (K): CB 29.504 29.504 31.824 -2.320 RESID 142 (K): H 8.096 8.096 8.371 -0.275 RESID 143 (D): N 118.624 118.624 118.162 0.462 RESID 143 (D): HA 4.578 4.578 4.516 0.062 RESID 143 (D): CA 53.559 53.559 57.240 -3.681 RESID 143 (D): CB 38.271 38.271 40.828 -2.557 RESID 143 (D): H 8.263 8.263 7.912 0.351 RESID 144 (F): N 120.181 120.181 121.422 -1.241 RESID 144 (F): HA 3.794 3.794 4.347 -0.553 RESID 144 (F): CA 60.081 60.081 61.091 -1.010 RESID 144 (F): CB 36.538 36.538 39.683 -3.145 RESID 144 (F): H 7.802 7.802 7.710 0.092 RESID 145 (Q): N 116.568 116.568 117.035 -0.467 RESID 145 (Q): HA 3.996 3.996 3.742 0.254 RESID 145 (Q): C 175.416 175.416 177.557 -2.141 RESID 145 (Q): CA 56.261 56.261 58.263 -2.002 RESID 145 (Q): CB 25.574 25.574 28.578 -3.005 RESID 145 (Q): H 8.160 8.160 8.136 0.024 RESID 146 (E): N 118.425 118.425 119.725 -1.300 RESID 146 (E): HA 4.079 4.079 4.149 -0.070 RESID 146 (E): C 176.044 176.044 178.625 -2.581 RESID 146 (E): CA 55.748 55.748 58.315 -2.567 RESID 146 (E): CB 27.020 27.020 29.392 -2.372 RESID 146 (E): H 7.687 7.687 7.534 0.153 RESID 147 (L): N 119.274 119.274 122.066 -2.792 RESID 147 (L): HA 3.974 3.974 3.829 0.145 RESID 147 (L): CA 54.492 54.492 58.742 -4.250 RESID 147 (L): CB 39.483 39.483 41.746 -2.263 RESID 147 (L): H 7.906 7.906 7.923 -0.017 RESID 148 (N): N 115.796 115.796 117.500 -1.704 RESID 148 (N): HA 4.416 4.416 4.355 0.061 RESID 148 (N): CA 51.937 51.937 55.577 -3.639 RESID 148 (N): CB 37.015 37.015 38.437 -1.422 RESID 148 (N): H 7.831 7.831 7.720 0.111 RESID 149 (K): N 118.676 118.676 116.133 2.543 RESID 149 (K): HA 4.213 4.213 4.581 -0.368 RESID 149 (K): CA 54.505 54.505 54.907 -0.402 RESID 149 (K): CB 30.369 30.369 32.641 -2.272 RESID 149 (K): H 7.563 7.563 7.525 0.038 RESID 150 (Q): N 119.042 119.042 119.433 -0.391 RESID 150 (Q): HA 4.244 4.244 4.164 0.080 RESID 150 (Q): CA 53.800 53.800 56.824 -3.024 RESID 150 (Q): CB 26.378 26.378 29.339 -2.961 RESID 150 (Q): H 7.916 7.916 7.762 0.154 RESID 151 (T): N 113.584 113.584 113.539 0.045 RESID 151 (T): HA 4.249 4.249 4.312 -0.063 RESID 151 (T): CA 60.157 60.157 62.896 -2.739 RESID 151 (T): CB 66.718 66.718 68.613 -1.895 RESID 151 (T): H 8.035 8.035 8.471 -0.436 RESID 152 (K): N 121.773 121.773 121.217 0.556 RESID 152 (K): HA 4.262 4.262 4.508 -0.246 RESID 152 (K): C 174.612 174.612 175.198 -0.586 RESID 152 (K): CA 54.295 54.295 54.764 -0.469 RESID 152 (K): CB 30.028 30.028 34.515 -4.487 RESID 152 (K): H 8.072 8.072 7.213 0.859 RESID 153 (K): N 119.573 119.573 119.885 -0.312 RESID 153 (K): HA 4.217 4.217 4.158 0.059 RESID 153 (K): C 173.729 173.729 176.366 -2.637 RESID 153 (K): CA 54.498 54.498 56.602 -2.104 RESID 153 (K): CB 29.906 29.906 32.719 -2.813 RESID 153 (K): H 8.035 8.035 8.218 -0.183 RESID 154 (N): N 116.954 116.954 118.970 -2.016 RESID 154 (N): HA 4.769 4.769 4.537 0.232 RESID 154 (N): CA 51.500 51.500 54.779 -3.280 RESID 154 (N): CB 36.417 36.417 39.019 -2.602 RESID 154 (N): H 8.115 8.115 8.660 -0.545 RESID 155 (M): N 121.588 121.588 115.759 5.829 RESID 155 (M): HA 4.728 4.728 4.655 0.073 RESID 155 (M): C 171.622 171.622 174.050 -2.428 RESID 155 (M): CA 52.041 52.041 55.467 -3.426 RESID 155 (M): CB 31.515 31.515 37.252 -5.737 RESID 155 (M): H 8.247 8.247 7.916 0.331 RESID 156 (T): N 112.525 112.525 112.827 -0.302 RESID 156 (T): HA 5.246 5.246 5.289 -0.043 RESID 156 (T): C 171.869 171.869 172.707 -0.838 RESID 156 (T): CA 57.090 57.090 61.199 -4.109 RESID 156 (T): CB 70.166 70.166 72.032 -1.866 RESID 156 (T): H 7.868 7.868 8.580 -0.712 RESID 157 (I): N 118.302 118.302 122.010 -3.708 RESID 157 (I): HA 4.239 4.239 4.479 -0.240 RESID 157 (I): C 172.628 172.628 175.435 -2.807 RESID 157 (I): CA 59.052 59.052 61.160 -2.108 RESID 157 (I): CB 39.243 39.243 41.907 -2.664 RESID 157 (I): H 8.386 8.386 8.872 -0.486 RESID 158 (D): N 128.218 128.218 128.824 -0.606 RESID 158 (D): HA 4.337 4.337 4.360 -0.023 RESID 158 (D): C 173.321 173.321 176.512 -3.191 RESID 158 (D): CA 52.762 52.762 55.276 -2.514 RESID 158 (D): CB 37.115 37.115 40.599 -3.484 RESID 158 (D): H 9.300 9.300 9.156 0.144 RESID 159 (G): N 102.560 102.560 102.405 0.155 RESID 159 (G): CA 42.883 42.883 44.726 -1.843 RESID 159 (G): H 8.469 8.469 8.033 0.436 RESID 160 (K): N 121.770 121.770 122.143 -0.373 RESID 160 (K): HA 4.566 4.566 4.604 -0.038 RESID 160 (K): C 172.868 172.868 175.659 -2.791 RESID 160 (K): CA 52.688 52.688 54.785 -2.097 RESID 160 (K): CB 30.130 30.130 34.126 -3.996 RESID 160 (K): H 8.034 8.034 7.987 0.047 RESID 161 (E): N 123.150 123.150 121.513 1.637 RESID 161 (E): HA 4.266 4.266 4.860 -0.594 RESID 161 (E): C 173.610 173.610 176.212 -2.602 RESID 161 (E): CA 54.388 54.388 56.201 -1.813 RESID 161 (E): CB 28.018 28.018 31.403 -3.385 RESID 161 (E): H 8.551 8.551 8.569 -0.018 RESID 162 (L): N 123.255 123.255 120.721 2.534 RESID 162 (L): HA 4.939 4.939 4.626 0.313 RESID 162 (L): C 173.609 173.609 176.154 -2.545 RESID 162 (L): CA 50.918 50.918 53.852 -2.934 RESID 162 (L): CB 41.030 41.030 45.845 -4.815 RESID 162 (L): H 8.332 8.332 8.008 0.324 RESID 163 (T): N 115.587 115.587 113.378 2.209 RESID 163 (T): HA 4.536 4.536 4.907 -0.371 RESID 163 (T): C 170.428 170.428 173.348 -2.920 RESID 163 (T): CA 59.334 59.334 61.440 -2.106 RESID 163 (T): CB 68.883 68.883 71.598 -2.715 RESID 163 (T): H 8.541 8.541 8.027 0.514 RESID 164 (I): N 127.058 127.058 121.680 5.378 RESID 164 (I): HA 5.164 5.164 4.251 0.913 RESID 164 (I): CA 56.814 56.814 60.675 -3.861 RESID 164 (I): CB 37.130 37.130 39.365 -2.235 RESID 164 (I): H 8.871 8.871 8.319 0.552 RESID 165 (S): N 122.727 122.727 122.323 0.404 RESID 165 (S): HA 5.305 5.305 4.863 0.442 RESID 165 (S): CA 53.505 53.505 56.165 -2.660 RESID 165 (S): CB 61.937 61.937 63.691 -1.754 RESID 165 (S): H 9.327 9.327 8.403 0.924 RESID 166 (P): HA 4.320 4.320 4.564 -0.244 RESID 166 (P): C 170.973 170.973 174.955 -3.982 RESID 166 (P): CA 60.363 60.363 62.581 -2.218 RESID 166 (P): CB 29.866 29.866 32.574 -2.708 RESID 167 (A): N 120.909 120.909 121.506 -0.597 RESID 167 (A): HA 4.809 4.809 5.261 -0.452 RESID 167 (A): CA 47.629 47.629 50.941 -3.312 RESID 167 (A): CB 20.021 20.021 22.724 -2.703 RESID 167 (A): H 8.258 8.258 7.646 0.612 RESID 168 (Y): N 117.928 117.928 117.609 0.319 RESID 168 (Y): HA 5.123 5.123 4.958 0.165 RESID 168 (Y): C 171.450 171.450 174.096 -2.646 RESID 168 (Y): CA 53.412 53.412 56.775 -3.363 RESID 168 (Y): CB 40.023 40.023 42.348 -2.325 RESID 168 (Y): H 8.300 8.300 8.113 0.187 RESID 169 (L): N 123.466 123.466 123.256 0.210 RESID 169 (L): HA 5.030 5.030 4.559 0.471 RESID 169 (L): C 172.024 172.024 174.593 -2.569 RESID 169 (L): CA 51.286 51.286 54.709 -3.423 RESID 169 (L): CB 42.944 42.944 41.637 1.307 RESID 169 (L): H 9.295 9.295 8.780 0.515 RESID 170 (L): N 126.697 126.697 125.634 1.063 RESID 170 (L): HA 4.618 4.618 4.670 -0.052 RESID 170 (L): CA 50.887 50.887 54.342 -3.455 RESID 170 (L): CB 42.678 42.678 45.530 -2.852 RESID 170 (L): H 8.660 8.660 8.626 0.034 RESID 171 (W): N 124.921 124.921 117.590 7.331 RESID 171 (W): HA 5.088 5.088 5.167 -0.079 RESID 171 (W): C 172.381 172.381 174.794 -2.413 RESID 171 (W): CA 54.029 54.029 54.688 -0.659 RESID 171 (W): CB 28.203 28.203 29.556 -1.353 RESID 171 (W): H 8.373 8.373 8.791 -0.418 N HA C CA CB H RESID 6 (L): -4.280 0.310 -2.104 -3.200 -2.434 0.041 RESID 7 (V): -2.876 0.546 -1.967 -3.543 -2.827 1.138 RESID 8 (L): 3.823 0.476 -2.812 -1.332 -4.032 0.683 RESID 9 (D): 0.490 0.086 ----- -3.372 -0.024 0.339 RESID 10 (P): ----- 0.568 -2.384 -1.524 -0.395 ----- RESID 11 (A): -3.466 -0.379 0.313 -2.838 -2.474 -0.618 RESID 12 (L): -4.131 -0.447 ----- -1.741 -3.706 0.375 RESID 13 (P): ----- -0.167 ----- -1.952 -2.566 ----- RESID 14 (A): -0.150 -0.064 -3.084 -2.980 -2.580 -0.086 RESID 15 (N): -2.225 -0.057 -3.243 -3.098 -2.847 -0.007 RESID 16 (I): -0.065 0.057 ----- -4.384 -3.456 -0.103 RESID 17 (T): 6.115 0.199 -2.469 -2.505 -1.851 0.778 RESID 18 (L): 0.369 -0.118 -0.899 -2.178 -2.449 0.081 RESID 19 (K): -0.996 -0.148 ----- -2.480 -2.742 0.426 RESID 20 (D): -3.546 0.150 -3.435 -3.191 -0.857 -0.288 RESID 21 (L): -1.698 -0.108 ----- -2.642 -2.124 0.228 RESID 23 (S): -3.980 -0.099 ----- -2.631 -2.869 -0.068 RESID 24 (L): 3.237 -0.101 ----- -2.104 -1.644 -0.177 RESID 25 (Y): -0.772 -0.315 ----- -3.372 -3.361 0.438 RESID 26 (P): ----- -0.010 -1.002 -1.440 -2.938 ----- RESID 27 (S): -2.493 0.173 ----- -1.878 -2.613 0.189 RESID 28 (F): 1.598 0.099 ----- -4.529 -4.959 0.326 RESID 29 (H): -5.247 -0.538 -4.013 -1.542 -5.985 -0.878 RESID 30 (S): -3.911 0.381 -1.770 -2.127 -2.421 0.154 RESID 31 (A): 3.091 -1.133 ----- -0.141 -3.683 0.128 RESID 32 (S): -0.721 -0.076 -1.466 -2.099 -1.179 0.304 RESID 33 (D): -1.519 -0.191 -2.981 -2.029 -1.542 -0.413 RESID 34 (I): -2.834 0.558 -3.218 -4.142 -2.707 0.392 RESID 35 (F): -1.343 -0.123 ----- -2.961 -3.214 0.510 RESID 36 (N): -4.408 0.997 ----- -4.419 -2.153 -0.024 RESID 37 (V): -1.225 0.022 -2.706 -3.066 -1.485 0.810 RESID 38 (A): 3.050 0.146 ----- -2.256 -3.423 0.375 RESID 39 (K): 2.774 -0.355 ----- -2.979 -1.632 0.871 RESID 40 (P): ----- -0.095 -2.057 -2.592 -2.734 ----- RESID 41 (K): -0.419 -0.419 ----- -0.887 -4.450 0.271 RESID 42 (N): -4.276 -0.161 ----- -1.487 -2.494 0.232 RESID 43 (P): ----- 0.123 -3.558 -2.132 -2.743 ----- RESID 44 (S): -0.434 0.044 ----- -2.714 -3.013 -0.295 RESID 45 (T): 1.490 0.116 -3.488 -3.072 -2.793 0.594 RESID 46 (N): -5.357 0.705 -2.498 -4.229 -1.065 -0.237 RESID 47 (V): -0.257 -0.097 -1.091 -1.947 -2.963 0.224 RESID 48 (S): 1.922 0.601 ----- -1.761 -2.289 0.440 RESID 49 (V): 5.118 0.388 -3.028 -2.302 -3.575 1.601 RESID 50 (V): 1.905 0.215 -2.756 -2.365 -3.548 1.125 RESID 51 (V): 2.893 0.029 ----- -2.902 -3.272 -0.268 RESID 52 (F): 1.687 -0.046 ----- 1.413 -1.404 -0.356 RESID 53 (D): -2.356 0.067 -2.515 -1.996 -3.051 1.140 RESID 54 (S): -1.842 0.157 ----- -3.512 -0.483 -0.146 RESID 55 (T): 5.517 -0.087 -2.768 -2.107 -2.749 0.385 RESID 56 (K): 1.715 0.116 -3.153 -3.638 -2.727 0.469 RESID 57 (D): -1.118 0.018 ----- -1.994 -2.457 0.002 RESID 58 (V): 0.125 -0.384 ----- -3.552 -2.961 -0.044 RESID 59 (E): 2.347 -0.025 ----- -2.555 -2.770 -0.353 RESID 60 (D): 0.196 0.060 ----- -2.555 -2.544 0.602 RESID 61 (A): 1.830 0.446 -1.257 -1.679 0.089 0.168 RESID 62 (H): 0.807 -0.212 ----- -2.356 -0.635 0.271 RESID 63 (S): 0.729 -0.200 -3.304 -2.154 -2.530 0.383 RESID 64 (G): -2.889 ----- ----- -3.877 ----- -0.092 RESID 65 (L): 3.383 -0.513 ----- -0.548 -2.369 -0.156 RESID 66 (L): -0.020 -0.055 ----- -2.377 -0.680 0.487 RESID 67 (K): -2.411 -0.220 ----- -1.984 -3.353 -0.465 RESID 68 (G): -0.535 ----- -2.962 -2.550 ----- -0.348 RESID 69 (N): -0.427 -0.133 -0.729 -2.421 -5.626 0.454 RESID 70 (S): 0.459 -0.206 -2.887 -1.670 -4.032 -0.443 RESID 71 (R): 0.655 0.009 ----- -2.100 -0.378 -0.284 RESID 72 (Q): 3.562 -0.100 -1.434 -1.971 -4.906 0.211 RESID 73 (T): 6.237 -0.055 -2.540 -1.180 -3.568 0.750 RESID 74 (V): 5.361 0.609 -1.862 -2.441 -1.407 -0.175 RESID 75 (W): 0.334 -0.142 -3.125 -2.675 -2.060 0.050 RESID 76 (R): 2.259 0.101 ----- -1.909 -2.772 0.127 RESID 77 (G): 3.669 ----- -2.727 -2.114 ----- 0.178 RESID 78 (Y): -3.005 0.247 ----- -3.283 -0.673 0.725 RESID 79 (L): -4.130 1.100 -2.236 -5.056 0.205 0.306 RESID 80 (T): 0.464 0.470 -4.296 -4.699 -2.408 1.285 RESID 81 (T): 1.183 -0.278 -0.137 -2.115 -1.571 -0.967 RESID 82 (D): 2.065 -0.358 ----- -1.735 -3.481 0.718 RESID 83 (K): -6.405 -0.201 -1.869 -3.804 -0.576 -1.008 RESID 84 (E): -0.562 -0.266 -2.800 -2.158 -4.686 -0.194 RESID 85 (V): -4.692 -0.146 ----- -2.113 -1.509 -0.802 RESID 87 (G): -4.480 ----- -2.167 -1.597 ----- -0.086 RESID 88 (L): 0.284 -0.166 ----- -3.201 -1.637 -0.211 RESID 89 (V): -0.197 0.026 ----- -2.434 -3.326 0.187 RESID 90 (L): 1.808 -0.366 -4.662 -1.470 -2.395 0.098 RESID 91 (M): 1.944 0.592 ----- -6.200 -3.956 -0.303 RESID 92 (Q): 2.375 -0.312 -2.857 -2.338 -3.031 0.245 RESID 93 (D): -5.914 -0.255 ----- -2.285 -1.827 0.192 RESID 94 (L): -2.333 0.563 ----- -3.760 -1.800 -0.050 RESID 95 (A): -3.504 -0.108 -2.873 -2.473 -1.267 0.560 RESID 96 (F): -1.588 0.030 -3.772 -2.353 -2.410 0.885 RESID 97 (L): 5.624 0.804 -2.452 -4.615 -1.856 1.292 RESID 98 (S): 1.704 0.580 ----- -1.931 -2.134 1.185 RESID 99 (G): -1.829 ----- ----- -2.754 ----- 0.170 RESID 100 (F): -5.051 -0.161 ----- -4.149 -2.799 -0.749 RESID 101 (P): ----- -0.009 ----- -0.936 -2.120 ----- RESID 102 (P): ----- 0.267 -3.855 -3.276 -3.732 ----- RESID 103 (T): -5.286 -0.119 ----- -2.380 -1.973 -0.975 RESID 104 (F): -0.459 -0.342 ----- -1.808 -4.838 -0.155 RESID 105 (K): 1.550 -0.228 -3.020 -2.491 -1.863 -0.642 RESID 106 (E): -3.252 0.191 ----- -3.618 -3.420 -0.350 RESID 107 (T): 4.759 0.005 ----- 0.845 -4.618 0.394 RESID 108 (N): 0.524 -0.221 -1.760 -1.413 -2.796 0.431 RESID 109 (Q): -2.038 -0.120 -2.964 -3.463 -2.529 0.059 RESID 110 (L): 1.958 -0.721 -2.358 -2.221 -2.105 -0.728 RESID 111 (K): -1.099 -0.581 ----- -0.619 -2.333 0.280 RESID 112 (T): -5.447 -0.208 -2.781 -2.389 -3.319 -0.477 RESID 113 (K): -5.010 -0.015 -2.330 -3.846 -0.426 -0.668 RESID 114 (L): -1.833 -0.672 ----- -0.823 -2.812 -0.712 RESID 115 (P): ----- -0.186 -2.361 -3.259 -2.702 ----- RESID 116 (E): 8.968 0.292 ----- -2.489 -1.370 0.586 RESID 117 (N): -3.135 -0.081 -4.108 -3.413 -3.336 0.484 RESID 118 (L): -0.080 -0.041 ----- -2.480 -0.866 -0.253 RESID 119 (S): 0.092 -0.755 -1.709 1.347 -2.647 0.763 RESID 120 (S): -7.160 -0.058 ----- -4.059 -2.952 -0.691 RESID 121 (K): -2.159 0.091 -0.983 -1.525 0.997 -0.374 RESID 122 (V): -2.491 0.664 ----- -3.320 -1.483 -0.007 RESID 123 (K): 3.156 -0.141 -1.499 -2.880 -2.093 0.331 RESID 124 (L): 5.062 -0.275 -4.370 -2.829 -4.508 0.536 RESID 125 (L): 11.018 -0.344 -1.874 -1.518 -3.142 0.562 RESID 126 (Q): -6.584 -0.305 ----- -3.363 -1.450 -0.383 RESID 127 (L): 1.113 -0.259 ----- -2.173 -2.559 -0.133 RESID 128 (Y): 4.544 0.263 ----- -2.876 -5.107 0.893 RESID 129 (S): 1.609 -0.379 ----- -7.593 -2.152 0.132 RESID 130 (E): -0.689 0.291 -0.343 -1.579 -1.494 0.446 RESID 131 (A): -2.455 -0.088 -4.319 -2.904 -2.297 0.144 RESID 132 (S): -2.828 -1.090 -2.945 -0.991 -3.553 -0.549 RESID 133 (V): -5.545 0.480 -2.715 -4.055 -1.545 0.202 RESID 134 (A): 1.934 0.768 ----- -3.634 -2.240 1.651 RESID 135 (L): 5.950 -0.530 ----- 10.280 -3.183 0.513 RESID 136 (L): 4.228 0.255 -3.744 -3.908 -2.525 0.438 RESID 137 (K): -1.836 0.471 ----- -2.698 -0.672 0.047 RESID 138 (L): 6.836 -0.489 -3.156 -0.914 -4.149 0.936 RESID 139 (N): 5.036 -0.215 -1.226 -3.308 -4.482 -0.858 RESID 140 (N): 4.938 -0.112 ----- -3.762 -2.833 1.323 RESID 141 (P): ----- -0.208 ----- -1.369 -4.085 ----- RESID 142 (K): -3.469 0.264 -3.166 -4.254 -2.320 -0.275 RESID 143 (D): 0.462 0.062 ----- -3.681 -2.557 0.351 RESID 144 (F): -1.241 -0.553 ----- -1.010 -3.145 0.092 RESID 145 (Q): -0.467 0.254 -2.141 -2.002 -3.005 0.024 RESID 146 (E): -1.300 -0.070 -2.581 -2.567 -2.372 0.153 RESID 147 (L): -2.792 0.145 ----- -4.250 -2.263 -0.017 RESID 148 (N): -1.704 0.061 ----- -3.639 -1.422 0.111 RESID 149 (K): 2.543 -0.368 ----- -0.402 -2.272 0.038 RESID 150 (Q): -0.391 0.080 ----- -3.024 -2.961 0.154 RESID 151 (T): 0.045 -0.063 ----- -2.739 -1.895 -0.436 RESID 152 (K): 0.556 -0.246 -0.586 -0.469 -4.487 0.859 RESID 153 (K): -0.312 0.059 -2.637 -2.104 -2.813 -0.183 RESID 154 (N): -2.016 0.232 ----- -3.280 -2.602 -0.545 RESID 155 (M): 5.829 0.073 -2.428 -3.426 -5.737 0.331 RESID 156 (T): -0.302 -0.043 -0.838 -4.109 -1.866 -0.712 RESID 157 (I): -3.708 -0.240 -2.807 -2.108 -2.664 -0.486 RESID 158 (D): -0.606 -0.023 -3.191 -2.514 -3.484 0.144 RESID 159 (G): 0.155 ----- ----- -1.843 ----- 0.436 RESID 160 (K): -0.373 -0.038 -2.791 -2.097 -3.996 0.047 RESID 161 (E): 1.637 -0.594 -2.602 -1.813 -3.385 -0.018 RESID 162 (L): 2.534 0.313 -2.545 -2.934 -4.815 0.324 RESID 163 (T): 2.209 -0.371 -2.920 -2.106 -2.715 0.514 RESID 164 (I): 5.378 0.913 ----- -3.861 -2.235 0.552 RESID 165 (S): 0.404 0.442 ----- -2.660 -1.754 0.924 RESID 166 (P): ----- -0.244 -3.982 -2.218 -2.708 ----- RESID 167 (A): -0.597 -0.452 ----- -3.312 -2.703 0.612 RESID 168 (Y): 0.319 0.165 -2.646 -3.363 -2.325 0.187 RESID 169 (L): 0.210 0.471 -2.569 -3.423 1.307 0.515 RESID 170 (L): 1.063 -0.052 ----- -3.455 -2.852 0.034 RESID 171 (W): 7.331 -0.079 -2.413 -0.659 -1.353 -0.418 DATA CS_STAT_INFO N RMS: 3.321 ppm Count: 155 Average Difference: 0.010 +/- 3.332 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 159 Average Difference: 0.010 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 2.703 ppm Count: 87 Average Difference: 2.518 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 2.930 ppm Count: 165 Average Difference: 2.486 +/- 1.556 ppm DATA CS_STAT_INFO CB RMS: 2.843 ppm Count: 159 Average Difference: 2.563 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 155 Average Difference: -0.149 +/- 0.526 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 120.639 -4.968 RESID 5 (M): HA 5.358 5.358 4.841 0.517 RESID 5 (M): C 171.746 171.746 174.338 -2.592 RESID 5 (M): CA 51.440 51.440 54.842 -3.402 RESID 5 (M): CB 33.375 33.375 37.312 -3.937 RESID 5 (M): H 8.283 8.283 7.680 0.603 RESID 6 (L): N 117.137 117.137 118.572 -1.435 RESID 6 (L): HA 5.142 5.142 4.819 0.323 RESID 6 (L): C 172.261 172.261 175.434 -3.173 RESID 6 (L): CA 50.824 50.824 53.317 -2.493 RESID 6 (L): CB 43.167 43.167 46.224 -3.057 RESID 6 (L): H 8.686 8.686 8.702 -0.016 RESID 7 (V): N 120.735 120.735 114.438 6.297 RESID 7 (V): HA 4.865 4.865 4.464 0.401 RESID 7 (V): C 172.221 172.221 173.960 -1.739 RESID 7 (V): CA 58.057 58.057 61.540 -3.483 RESID 7 (V): CB 31.724 31.724 33.777 -2.053 RESID 7 (V): H 9.037 9.037 7.929 1.108 RESID 8 (L): N 127.265 127.265 124.110 3.155 RESID 8 (L): HA 5.023 5.023 4.609 0.414 RESID 8 (L): C 171.788 171.788 175.753 -3.965 RESID 8 (L): CA 51.347 51.347 52.556 -1.210 RESID 8 (L): CB 41.164 41.164 44.355 -3.191 RESID 8 (L): H 9.268 9.268 8.505 0.763 RESID 9 (D): N 121.012 121.012 119.105 1.907 RESID 9 (D): HA 4.909 4.909 4.783 0.126 RESID 9 (D): CA 47.124 47.124 50.484 -3.360 RESID 9 (D): CB 42.409 42.409 41.284 1.125 RESID 9 (D): H 7.994 7.994 8.534 -0.540 RESID 10 (P): HA 5.291 5.291 4.463 0.828 RESID 10 (P): C 172.808 172.808 175.529 -2.721 RESID 10 (P): CA 60.590 60.590 62.613 -2.023 RESID 10 (P): CB 32.641 32.641 32.782 -0.141 RESID 11 (A): N 117.635 117.635 121.792 -4.157 RESID 11 (A): HA 4.142 4.142 4.598 -0.456 RESID 11 (A): C 176.261 176.261 176.302 -0.041 RESID 11 (A): CA 49.568 49.568 51.588 -2.020 RESID 11 (A): CB 17.008 17.008 19.172 -2.164 RESID 11 (A): H 7.596 7.596 8.216 -0.620 RESID 12 (L): N 120.438 120.438 123.028 -2.590 RESID 12 (L): HA 4.373 4.373 4.501 -0.128 RESID 12 (L): CA 50.650 50.650 53.378 -2.728 RESID 12 (L): CB 38.144 38.144 40.978 -2.834 RESID 12 (L): H 8.534 8.534 8.403 0.131 RESID 13 (P): HA 4.324 4.324 4.536 -0.212 RESID 13 (P): CA 60.434 60.434 62.183 -1.749 RESID 13 (P): CB 29.851 29.851 32.513 -2.662 RESID 14 (A): N 123.184 123.184 122.679 0.505 RESID 14 (A): HA 4.020 4.020 4.176 -0.156 RESID 14 (A): C 174.793 174.793 178.343 -3.550 RESID 14 (A): CA 51.423 51.423 53.801 -2.378 RESID 14 (A): CB 16.195 16.195 18.384 -2.188 RESID 14 (A): H 8.455 8.455 8.498 -0.043 RESID 15 (N): N 111.259 111.259 116.374 -5.115 RESID 15 (N): HA 4.521 4.521 4.692 -0.171 RESID 15 (N): C 172.375 172.375 174.908 -2.533 RESID 15 (N): CA 50.473 50.473 52.880 -2.407 RESID 15 (N): CB 34.851 34.851 38.904 -4.053 RESID 15 (N): H 8.012 8.012 8.268 -0.256 RESID 16 (I): N 121.194 121.194 122.094 -0.900 RESID 16 (I): HA 4.212 4.212 4.160 0.052 RESID 16 (I): CA 57.399 57.399 61.468 -4.069 RESID 16 (I): CB 34.110 34.110 38.158 -4.048 RESID 16 (I): H 7.367 7.367 7.619 -0.252 RESID 17 (T): N 117.674 117.674 112.452 5.222 RESID 17 (T): HA 4.710 4.710 4.573 0.137 RESID 17 (T): C 173.078 173.078 175.629 -2.551 RESID 17 (T): CA 57.222 57.222 59.663 -2.441 RESID 17 (T): CB 69.717 69.717 71.964 -2.247 RESID 17 (T): H 8.577 8.577 7.821 0.756 RESID 18 (L): N 121.057 121.057 122.610 -1.553 RESID 18 (L): HA 3.908 3.908 3.944 -0.036 RESID 18 (L): C 176.674 176.674 179.084 -2.410 RESID 18 (L): CA 55.664 55.664 58.469 -2.805 RESID 18 (L): CB 39.586 39.586 41.962 -2.376 RESID 18 (L): H 8.778 8.778 8.743 0.035 RESID 19 (K): N 115.813 115.813 118.949 -3.136 RESID 19 (K): HA 4.024 4.024 4.043 -0.019 RESID 19 (K): CA 55.761 55.761 58.980 -3.219 RESID 19 (K): CB 29.572 29.572 32.032 -2.460 RESID 19 (K): H 7.850 7.850 8.456 -0.606 RESID 20 (D): N 116.001 116.001 118.847 -2.846 RESID 20 (D): HA 4.666 4.666 4.619 0.047 RESID 20 (D): C 174.838 174.838 177.364 -2.526 RESID 20 (D): CA 52.567 52.567 55.188 -2.620 RESID 20 (D): CB 40.229 40.229 40.969 -0.740 RESID 20 (D): H 7.498 7.498 7.778 -0.280 RESID 21 (L): N 121.133 121.133 122.572 -1.439 RESID 21 (L): HA 4.147 4.147 4.157 -0.010 RESID 21 (L): CA 57.000 57.000 59.846 -2.846 RESID 21 (L): CB 38.071 38.071 40.654 -2.583 RESID 21 (L): H 7.695 7.695 7.582 0.113 RESID 23 (S): N 110.815 110.815 115.511 -4.696 RESID 23 (S): HA 4.214 4.214 4.193 0.021 RESID 23 (S): CA 57.932 57.932 61.160 -3.228 RESID 23 (S): CB 60.396 60.396 63.204 -2.808 RESID 23 (S): H 7.532 7.532 7.572 -0.040 RESID 24 (L): N 121.943 121.943 118.153 3.790 RESID 24 (L): HA 4.126 4.126 4.144 -0.018 RESID 24 (L): CA 53.663 53.663 54.931 -1.268 RESID 24 (L): CB 41.869 41.869 42.962 -1.093 RESID 24 (L): H 7.348 7.348 6.959 0.389 RESID 25 (Y): N 116.328 116.328 114.610 1.718 RESID 25 (Y): HA 4.591 4.591 4.995 -0.404 RESID 25 (Y): CA 52.362 52.362 54.370 -2.009 RESID 25 (Y): CB 37.213 37.213 37.821 -0.608 RESID 25 (Y): H 7.966 7.966 7.068 0.898 RESID 26 (P): HA 4.590 4.590 4.447 0.143 RESID 26 (P): C 176.422 176.422 178.506 -2.084 RESID 26 (P): CA 62.659 62.659 64.883 -2.224 RESID 26 (P): CB 29.398 29.398 32.041 -2.643 RESID 27 (S): N 111.342 111.342 113.044 -1.702 RESID 27 (S): HA 4.613 4.613 3.687 0.926 RESID 27 (S): CA 57.586 57.586 60.321 -2.735 RESID 27 (S): CB 60.346 60.346 62.546 -2.200 RESID 27 (S): H 8.830 8.830 8.329 0.501 RESID 28 (F): N 122.984 122.984 118.750 4.234 RESID 28 (F): HA 4.992 4.992 4.729 0.263 RESID 28 (F): CA 52.579 52.579 58.274 -5.695 RESID 28 (F): CB 32.661 32.661 38.046 -5.385 RESID 28 (F): H 8.753 8.753 8.123 0.630 RESID 29 (H): N 116.556 116.556 117.099 -0.543 RESID 29 (H): HA 4.298 4.298 4.503 -0.205 RESID 29 (H): C 172.282 172.282 174.950 -2.668 RESID 29 (H): CA 55.941 55.941 55.067 0.874 RESID 29 (H): CB 26.656 26.656 27.424 -0.768 RESID 29 (H): H 7.451 7.451 7.821 -0.370 RESID 30 (S): N 115.482 115.482 112.580 2.902 RESID 30 (S): HA 4.611 4.611 4.561 0.050 RESID 30 (S): C 171.589 171.589 174.745 -3.156 RESID 30 (S): CA 55.239 55.239 57.977 -2.738 RESID 30 (S): CB 60.267 60.267 65.152 -4.885 RESID 30 (S): H 8.696 8.696 8.245 0.451 RESID 31 (A): N 125.327 125.327 126.158 -0.831 RESID 31 (A): HA 3.312 3.312 3.971 -0.659 RESID 31 (A): CA 50.502 50.502 52.390 -1.888 RESID 31 (A): CB 16.312 16.312 19.157 -2.845 RESID 31 (A): H 7.605 7.605 7.444 0.162 RESID 32 (S): N 115.142 115.142 116.015 -0.873 RESID 32 (S): HA 4.487 4.487 4.626 -0.139 RESID 32 (S): C 171.869 171.869 173.732 -1.863 RESID 32 (S): CA 55.612 55.612 58.834 -3.223 RESID 32 (S): CB 62.147 62.147 64.460 -2.313 RESID 32 (S): H 8.949 8.949 8.345 0.604 RESID 33 (D): N 116.955 116.955 119.975 -3.020 RESID 33 (D): HA 4.680 4.680 4.792 -0.112 RESID 33 (D): C 170.979 170.979 173.761 -2.782 RESID 33 (D): CA 51.502 51.502 54.270 -2.768 RESID 33 (D): CB 41.889 41.889 45.059 -3.170 RESID 33 (D): H 7.385 7.385 7.446 -0.061 RESID 34 (I): N 116.837 116.837 119.931 -3.094 RESID 34 (I): HA 5.268 5.268 4.649 0.619 RESID 34 (I): C 170.527 170.527 173.081 -2.554 RESID 34 (I): CA 56.469 56.469 59.948 -3.479 RESID 34 (I): CB 38.344 38.344 41.026 -2.682 RESID 34 (I): H 8.690 8.690 8.177 0.513 RESID 35 (F): N 121.424 121.424 125.656 -4.232 RESID 35 (F): HA 4.841 4.841 4.921 -0.080 RESID 35 (F): CA 52.947 52.947 54.509 -1.562 RESID 35 (F): CB 37.924 37.924 41.239 -3.316 RESID 35 (F): H 8.404 8.404 8.083 0.321 RESID 36 (N): N 119.667 119.667 118.958 0.709 RESID 36 (N): HA 5.837 5.837 5.054 0.783 RESID 36 (N): CA 49.167 49.167 52.501 -3.334 RESID 36 (N): CB 37.068 37.068 39.871 -2.803 RESID 36 (N): H 8.672 8.672 8.598 0.074 RESID 37 (V): N 115.079 115.079 119.367 -4.288 RESID 37 (V): HA 4.596 4.596 4.508 0.088 RESID 37 (V): C 171.184 171.184 174.444 -3.260 RESID 37 (V): CA 56.363 56.363 59.632 -3.269 RESID 37 (V): CB 33.592 33.592 35.701 -2.109 RESID 37 (V): H 8.621 8.621 8.266 0.355 RESID 38 (A): N 125.075 125.075 124.550 0.525 RESID 38 (A): HA 4.633 4.633 4.489 0.144 RESID 38 (A): CA 49.472 49.472 51.977 -2.505 RESID 38 (A): CB 16.330 16.330 19.288 -2.958 RESID 38 (A): H 9.006 9.006 8.489 0.517 RESID 39 (K): N 123.664 123.664 123.686 -0.022 RESID 39 (K): HA 4.102 4.102 4.408 -0.306 RESID 39 (K): CA 52.225 52.225 54.449 -2.224 RESID 39 (K): CB 30.399 30.399 32.916 -2.517 RESID 39 (K): H 8.643 8.643 7.906 0.737 RESID 40 (P): HA 4.177 4.177 4.586 -0.409 RESID 40 (P): C 175.007 175.007 176.776 -1.769 RESID 40 (P): CA 62.383 62.383 64.200 -1.817 RESID 40 (P): CB 29.300 29.300 32.199 -2.899 RESID 41 (K): N 114.666 114.666 116.628 -1.962 RESID 41 (K): HA 4.057 4.057 4.473 -0.416 RESID 41 (K): CA 55.027 55.027 56.166 -1.139 RESID 41 (K): CB 28.854 28.854 33.169 -4.316 RESID 41 (K): H 8.419 8.419 8.199 0.220 RESID 42 (N): N 115.006 115.006 118.001 -2.995 RESID 42 (N): HA 4.989 4.989 5.084 -0.095 RESID 42 (N): CA 49.233 49.233 51.655 -2.422 RESID 42 (N): CB 36.682 36.682 39.322 -2.640 RESID 42 (N): H 7.729 7.729 7.521 0.208 RESID 43 (P): HA 4.666 4.666 4.720 -0.054 RESID 43 (P): C 174.156 174.156 177.035 -2.879 RESID 43 (P): CA 62.235 62.235 63.735 -1.500 RESID 43 (P): CB 29.268 29.268 31.823 -2.555 RESID 44 (S): N 114.353 114.353 113.837 0.516 RESID 44 (S): HA 4.394 4.394 4.319 0.075 RESID 44 (S): CA 57.157 57.157 59.983 -2.826 RESID 44 (S): CB 60.850 60.850 63.423 -2.573 RESID 44 (S): H 7.792 7.792 8.129 -0.337 RESID 45 (T): N 115.368 115.368 114.199 1.169 RESID 45 (T): HA 4.670 4.670 4.494 0.176 RESID 45 (T): C 169.565 169.565 173.328 -3.763 RESID 45 (T): CA 57.454 57.454 60.436 -2.982 RESID 45 (T): CB 68.685 68.685 71.668 -2.983 RESID 45 (T): H 8.221 8.221 7.646 0.575 RESID 46 (N): N 117.971 117.971 123.299 -5.328 RESID 46 (N): HA 5.710 5.710 4.615 1.095 RESID 46 (N): C 172.576 172.576 174.402 -1.826 RESID 46 (N): CA 49.495 49.495 54.918 -5.423 RESID 46 (N): CB 39.429 39.429 39.146 0.283 RESID 46 (N): H 8.367 8.367 8.784 -0.417 RESID 47 (V): N 112.298 112.298 120.416 -8.118 RESID 47 (V): HA 4.795 4.795 4.598 0.197 RESID 47 (V): C 172.889 172.889 174.312 -1.423 RESID 47 (V): CA 57.475 57.475 60.262 -2.787 RESID 47 (V): CB 31.807 31.807 35.601 -3.794 RESID 47 (V): H 9.272 9.272 8.776 0.496 RESID 48 (S): N 115.257 115.257 114.553 0.704 RESID 48 (S): HA 5.449 5.449 5.069 0.380 RESID 48 (S): CA 55.515 55.515 57.426 -1.911 RESID 48 (S): CB 62.916 62.916 66.379 -3.463 RESID 48 (S): H 8.654 8.654 8.358 0.296 RESID 49 (V): N 125.395 125.395 119.846 5.549 RESID 49 (V): HA 4.428 4.428 4.340 0.088 RESID 49 (V): C 170.803 170.803 173.245 -2.442 RESID 49 (V): CA 58.323 58.323 61.204 -2.881 RESID 49 (V): CB 29.861 29.861 35.245 -5.384 RESID 49 (V): H 9.252 9.252 8.032 1.220 RESID 50 (V): N 126.413 126.413 128.534 -2.121 RESID 50 (V): HA 4.361 4.361 4.449 -0.088 RESID 50 (V): C 172.270 172.270 175.005 -2.735 RESID 50 (V): CA 58.197 58.197 60.573 -2.376 RESID 50 (V): CB 30.261 30.261 33.868 -3.607 RESID 50 (V): H 9.011 9.011 8.384 0.627 RESID 51 (V): N 123.363 123.363 120.989 2.374 RESID 51 (V): HA 4.357 4.357 4.262 0.095 RESID 51 (V): CA 58.109 58.109 61.229 -3.120 RESID 51 (V): CB 31.150 31.150 33.488 -2.338 RESID 51 (V): H 7.801 7.801 7.950 -0.149 RESID 52 (F): N 121.151 121.151 124.081 -2.930 RESID 52 (F): HA 4.704 4.704 4.808 -0.104 RESID 52 (F): CA 58.898 58.898 57.178 1.720 RESID 52 (F): CB 41.250 41.250 41.903 -0.653 RESID 52 (F): H 8.161 8.161 8.836 -0.675 RESID 53 (D): N 118.329 118.329 119.534 -1.205 RESID 53 (D): HA 4.746 4.746 4.801 -0.055 RESID 53 (D): C 173.974 173.974 176.250 -2.276 RESID 53 (D): CA 53.111 53.111 54.829 -1.718 RESID 53 (D): CB 39.429 39.429 42.421 -2.992 RESID 53 (D): H 9.893 9.893 8.846 1.047 RESID 54 (S): N 109.050 109.050 112.267 -3.217 RESID 54 (S): HA 4.955 4.955 4.642 0.313 RESID 54 (S): CA 54.130 54.130 57.004 -2.874 RESID 54 (S): CB 64.123 64.123 65.559 -1.436 RESID 54 (S): H 7.555 7.555 7.670 -0.115 RESID 55 (T): N 118.117 118.117 115.108 3.009 RESID 55 (T): HA 3.915 3.915 4.023 -0.108 RESID 55 (T): C 173.501 173.501 176.364 -2.863 RESID 55 (T): CA 63.359 63.359 65.297 -1.938 RESID 55 (T): CB 65.638 65.638 68.888 -3.251 RESID 55 (T): H 8.995 8.995 8.308 0.687 RESID 56 (K): N 123.226 123.226 121.286 1.940 RESID 56 (K): HA 4.043 4.043 3.929 0.114 RESID 56 (K): C 175.347 175.347 178.545 -3.198 RESID 56 (K): CA 56.367 56.367 59.852 -3.485 RESID 56 (K): CB 29.485 29.485 32.225 -2.740 RESID 56 (K): H 8.161 8.161 8.332 -0.171 RESID 57 (D): N 117.820 117.820 117.750 0.070 RESID 57 (D): HA 4.365 4.365 4.385 -0.020 RESID 57 (D): CA 54.503 54.503 56.821 -2.318 RESID 57 (D): CB 38.058 38.058 40.739 -2.681 RESID 57 (D): H 7.593 7.593 7.898 -0.305 RESID 58 (V): N 120.383 120.383 120.444 -0.061 RESID 58 (V): HA 2.424 2.424 2.836 -0.412 RESID 58 (V): CA 62.988 62.988 66.299 -3.311 RESID 58 (V): CB 28.487 28.487 31.076 -2.589 RESID 58 (V): H 7.281 7.281 7.122 0.159 RESID 59 (E): N 121.261 121.261 118.934 2.327 RESID 59 (E): HA 3.914 3.914 3.892 0.022 RESID 59 (E): CA 56.938 56.938 59.593 -2.655 RESID 59 (E): CB 26.582 26.582 29.394 -2.812 RESID 59 (E): H 7.922 7.922 8.488 -0.566 RESID 60 (D): N 120.765 120.765 120.544 0.221 RESID 60 (D): HA 4.369 4.369 4.327 0.042 RESID 60 (D): CA 54.626 54.626 56.749 -2.123 RESID 60 (D): CB 37.835 37.835 40.683 -2.848 RESID 60 (D): H 8.255 8.255 7.510 0.745 RESID 61 (A): N 123.491 123.491 120.346 3.145 RESID 61 (A): HA 4.175 4.175 3.660 0.515 RESID 61 (A): C 177.885 177.885 179.872 -1.987 RESID 61 (A): CA 52.569 52.569 54.285 -1.716 RESID 61 (A): CB 17.796 17.796 17.506 0.289 RESID 61 (A): H 7.935 7.935 7.795 0.140 RESID 62 (H): N 118.694 118.694 118.333 0.361 RESID 62 (H): HA 4.079 4.079 4.307 -0.228 RESID 62 (H): CA 56.731 56.731 59.180 -2.449 RESID 62 (H): CB 29.333 29.333 29.950 -0.617 RESID 62 (H): H 8.624 8.624 8.150 0.474 RESID 63 (S): N 114.190 114.190 113.044 1.146 RESID 63 (S): HA 4.126 4.126 4.379 -0.253 RESID 63 (S): C 173.876 173.876 175.761 -1.885 RESID 63 (S): CA 58.749 58.749 59.276 -0.527 RESID 63 (S): CB 60.292 60.292 62.991 -2.699 RESID 63 (S): H 8.560 8.560 7.974 0.586 RESID 64 (G): N 106.617 106.617 107.497 -0.880 RESID 64 (G): CA 43.351 43.351 45.714 -2.363 RESID 64 (G): H 7.738 7.738 7.543 0.195 RESID 65 (L): N 122.000 122.000 119.240 2.760 RESID 65 (L): HA 4.186 4.186 4.705 -0.519 RESID 65 (L): CA 53.439 53.439 54.010 -0.571 RESID 65 (L): CB 39.948 39.948 42.885 -2.937 RESID 65 (L): H 7.369 7.369 7.368 0.001 RESID 66 (L): N 122.177 122.177 123.127 -0.950 RESID 66 (L): HA 4.247 4.247 4.251 -0.004 RESID 66 (L): CA 53.191 53.191 55.172 -1.981 RESID 66 (L): CB 39.403 39.403 40.211 -0.808 RESID 66 (L): H 8.018 8.018 8.059 -0.041 RESID 67 (K): N 120.859 120.859 122.934 -2.075 RESID 67 (K): HA 4.260 4.260 4.600 -0.340 RESID 67 (K): CA 54.161 54.161 55.132 -0.971 RESID 67 (K): CB 30.273 30.273 34.009 -3.736 RESID 67 (K): H 8.029 8.029 7.799 0.230 RESID 68 (G): N 108.599 108.599 106.822 1.777 RESID 68 (G): C 171.281 171.281 174.209 -2.928 RESID 68 (G): CA 43.012 43.012 45.016 -2.004 RESID 68 (G): H 8.079 8.079 8.377 -0.298 RESID 69 (N): N 118.693 118.693 118.295 0.398 RESID 69 (N): HA 4.769 4.769 4.904 -0.135 RESID 69 (N): C 172.672 172.672 173.423 -0.751 RESID 69 (N): CA 50.211 50.211 53.532 -3.321 RESID 69 (N): CB 36.333 36.333 39.749 -3.416 RESID 69 (N): H 8.276 8.276 7.769 0.507 RESID 70 (S): N 116.155 116.155 117.442 -1.287 RESID 70 (S): HA 4.431 4.431 4.701 -0.270 RESID 70 (S): C 172.217 172.217 172.998 -0.781 RESID 70 (S): CA 56.233 56.233 57.775 -1.542 RESID 70 (S): CB 61.116 61.116 65.131 -4.015 RESID 70 (S): H 8.280 8.280 8.464 -0.184 RESID 71 (R): N 121.725 121.725 121.996 -0.271 RESID 71 (R): HA 4.314 4.314 4.639 -0.325 RESID 71 (R): CA 53.637 53.637 55.291 -1.653 RESID 71 (R): CB 27.639 27.639 30.066 -2.427 RESID 71 (R): H 8.374 8.374 8.552 -0.178 RESID 72 (Q): N 120.077 120.077 118.709 1.368 RESID 72 (Q): HA 4.484 4.484 4.584 -0.100 RESID 72 (Q): C 172.511 172.511 174.585 -2.074 RESID 72 (Q): CA 52.943 52.943 54.708 -1.764 RESID 72 (Q): CB 28.004 28.004 31.629 -3.625 RESID 72 (Q): H 7.830 7.830 8.112 -0.282 RESID 73 (T): N 120.260 120.260 114.761 5.499 RESID 73 (T): HA 4.397 4.397 4.724 -0.327 RESID 73 (T): C 170.462 170.462 173.231 -2.769 RESID 73 (T): CA 59.792 59.792 60.368 -0.576 RESID 73 (T): CB 67.064 67.064 70.103 -3.039 RESID 73 (T): H 8.737 8.737 8.241 0.496 RESID 74 (V): N 123.902 123.902 119.782 4.120 RESID 74 (V): HA 5.110 5.110 4.481 0.629 RESID 74 (V): C 171.930 171.930 175.053 -3.123 RESID 74 (V): CA 57.518 57.518 60.832 -3.314 RESID 74 (V): CB 31.688 31.688 32.369 -0.681 RESID 74 (V): H 7.921 7.921 8.527 -0.606 RESID 75 (W): N 127.148 127.148 127.602 -0.454 RESID 75 (W): HA 4.999 4.999 5.017 -0.018 RESID 75 (W): C 172.241 172.241 175.973 -3.732 RESID 75 (W): CA 52.870 52.870 55.036 -2.166 RESID 75 (W): CB 30.682 30.682 31.176 -0.494 RESID 75 (W): H 9.143 9.143 8.748 0.395 RESID 76 (R): N 121.619 121.619 118.360 3.259 RESID 76 (R): HA 4.750 4.750 4.566 0.184 RESID 76 (R): CA 53.132 53.132 55.605 -2.473 RESID 76 (R): CB 29.524 29.524 33.009 -3.485 RESID 76 (R): H 8.860 8.860 8.976 -0.116 RESID 77 (G): N 110.567 110.567 107.905 2.662 RESID 77 (G): C 168.772 168.772 171.724 -2.952 RESID 77 (G): CA 43.608 43.608 45.282 -1.674 RESID 77 (G): H 8.122 8.122 8.006 0.116 RESID 78 (Y): N 116.722 116.722 121.374 -4.652 RESID 78 (Y): HA 5.562 5.562 4.874 0.688 RESID 78 (Y): CA 53.865 53.865 57.061 -3.196 RESID 78 (Y): CB 39.626 39.626 39.737 -0.111 RESID 78 (Y): H 8.867 8.867 7.875 0.992 RESID 79 (L): N 120.628 120.628 124.129 -3.501 RESID 79 (L): HA 5.577 5.577 4.748 0.829 RESID 79 (L): C 174.574 174.574 177.333 -2.759 RESID 79 (L): CA 50.530 50.530 55.027 -4.497 RESID 79 (L): CB 42.181 42.181 42.732 -0.551 RESID 79 (L): H 8.853 8.853 8.238 0.615 RESID 80 (T): N 116.583 116.583 113.319 3.264 RESID 80 (T): HA 5.573 5.573 4.722 0.851 RESID 80 (T): C 169.369 169.369 173.818 -4.449 RESID 80 (T): CA 56.194 56.194 61.283 -5.090 RESID 80 (T): CB 68.561 68.561 70.892 -2.331 RESID 80 (T): H 9.725 9.725 8.232 1.493 RESID 81 (T): N 113.045 113.045 112.394 0.651 RESID 81 (T): HA 4.479 4.479 4.637 -0.158 RESID 81 (T): C 173.143 173.143 173.849 -0.706 RESID 81 (T): CA 58.641 58.641 60.689 -2.048 RESID 81 (T): CB 67.617 67.617 69.531 -1.914 RESID 81 (T): H 7.320 7.320 8.253 -0.933 RESID 82 (D): N 125.143 125.143 123.622 1.521 RESID 82 (D): HA 4.443 4.443 4.874 -0.431 RESID 82 (D): CA 51.987 51.987 53.701 -1.714 RESID 82 (D): CB 39.157 39.157 42.614 -3.457 RESID 82 (D): H 8.314 8.314 7.810 0.504 RESID 83 (K): N 119.224 119.224 126.524 -7.300 RESID 83 (K): HA 3.693 3.693 4.334 -0.641 RESID 83 (K): C 174.124 174.124 176.184 -2.060 RESID 83 (K): CA 52.998 52.998 57.141 -4.143 RESID 83 (K): CB 30.318 30.318 31.188 -0.870 RESID 83 (K): H 7.810 7.810 8.963 -1.153 RESID 84 (E): N 119.676 119.676 118.421 1.255 RESID 84 (E): HA 4.130 4.130 4.456 -0.326 RESID 84 (E): C 173.418 173.418 176.424 -3.006 RESID 84 (E): CA 54.334 54.334 56.564 -2.230 RESID 84 (E): CB 27.270 27.270 31.556 -4.286 RESID 84 (E): H 8.167 8.167 8.442 -0.275 RESID 85 (V): N 118.088 118.088 123.137 -5.049 RESID 85 (V): HA 4.362 4.362 4.390 -0.028 RESID 85 (V): CA 56.822 56.822 59.531 -2.709 RESID 85 (V): CB 30.761 30.761 31.751 -0.990 RESID 85 (V): H 6.917 6.917 7.592 -0.675 RESID 87 (G): N 107.536 107.536 111.424 -3.888 RESID 87 (G): C 172.179 172.179 175.239 -3.060 RESID 87 (G): CA 43.267 43.267 45.264 -1.997 RESID 87 (G): H 8.391 8.391 8.343 0.048 RESID 88 (L): N 118.801 118.801 117.730 1.071 RESID 88 (L): HA 4.438 4.438 4.083 0.355 RESID 88 (L): CA 52.462 52.462 55.606 -3.144 RESID 88 (L): CB 40.821 40.821 41.880 -1.060 RESID 88 (L): H 7.177 7.177 7.277 -0.100 RESID 89 (V): N 121.225 121.225 123.596 -2.371 RESID 89 (V): HA 4.329 4.329 4.309 0.020 RESID 89 (V): CA 58.514 58.514 60.560 -2.046 RESID 89 (V): CB 31.884 31.884 33.247 -1.363 RESID 89 (V): H 8.753 8.753 7.968 0.785 RESID 90 (L): N 129.266 129.266 128.990 0.276 RESID 90 (L): HA 4.055 4.055 4.414 -0.359 RESID 90 (L): C 171.746 171.746 177.445 -5.699 RESID 90 (L): CA 53.465 53.465 55.407 -1.942 RESID 90 (L): CB 40.119 40.119 42.259 -2.140 RESID 90 (L): H 8.620 8.620 8.631 -0.011 RESID 91 (M): N 126.101 126.101 123.755 2.346 RESID 91 (M): HA 4.816 4.816 4.481 0.335 RESID 91 (M): CA 50.407 50.407 55.428 -5.021 RESID 91 (M): CB 28.765 28.765 33.144 -4.379 RESID 91 (M): H 8.290 8.290 8.399 -0.109 RESID 92 (Q): N 122.413 122.413 118.988 3.425 RESID 92 (Q): HA 3.929 3.929 4.446 -0.517 RESID 92 (Q): C 172.421 172.421 174.757 -2.336 RESID 92 (Q): CA 55.740 55.740 56.614 -0.874 RESID 92 (Q): CB 26.456 26.456 30.208 -3.752 RESID 92 (Q): H 8.730 8.730 8.490 0.240 RESID 93 (D): N 112.856 112.856 118.111 -5.255 RESID 93 (D): HA 4.479 4.479 4.557 -0.078 RESID 93 (D): CA 51.111 51.111 53.994 -2.883 RESID 93 (D): CB 38.499 38.499 41.086 -2.587 RESID 93 (D): H 8.557 8.557 8.087 0.470 RESID 94 (L): N 117.181 117.181 121.413 -4.232 RESID 94 (L): HA 5.355 5.355 4.263 1.092 RESID 94 (L): CA 49.765 49.765 54.849 -5.085 RESID 94 (L): CB 44.663 44.663 45.445 -0.782 RESID 94 (L): H 7.141 7.141 7.815 -0.674 RESID 95 (A): N 117.634 117.634 126.019 -8.385 RESID 95 (A): HA 4.536 4.536 4.735 -0.199 RESID 95 (A): C 171.930 171.930 175.766 -3.836 RESID 95 (A): CA 48.787 48.787 50.903 -2.116 RESID 95 (A): CB 20.585 20.585 21.648 -1.063 RESID 95 (A): H 8.338 8.338 8.367 -0.029 RESID 96 (F): N 117.026 117.026 123.527 -6.501 RESID 96 (F): HA 5.582 5.582 5.350 0.232 RESID 96 (F): C 172.303 172.303 176.361 -4.058 RESID 96 (F): CA 54.620 54.620 59.286 -4.666 RESID 96 (F): CB 39.480 39.480 40.471 -0.991 RESID 96 (F): H 9.148 9.148 8.165 0.983 RESID 97 (L): N 125.544 125.544 120.090 5.454 RESID 97 (L): HA 5.507 5.507 4.638 0.869 RESID 97 (L): C 172.103 172.103 174.117 -2.014 RESID 97 (L): CA 50.340 50.340 54.715 -4.375 RESID 97 (L): CB 44.055 44.055 46.901 -2.846 RESID 97 (L): H 9.727 9.727 8.288 1.439 RESID 98 (S): N 119.966 119.966 118.842 1.124 RESID 98 (S): HA 5.017 5.017 4.089 0.928 RESID 98 (S): CA 54.697 54.697 55.914 -1.217 RESID 98 (S): CB 63.504 63.504 64.219 -0.715 RESID 98 (S): H 9.377 9.377 8.041 1.336 RESID 99 (G): N 106.873 106.873 108.770 -1.897 RESID 99 (G): CA 42.725 42.725 45.595 -2.870 RESID 99 (G): H 8.611 8.611 8.415 0.196 RESID 100 (F): N 113.203 113.203 117.679 -4.476 RESID 100 (F): HA 4.573 4.573 4.533 0.040 RESID 100 (F): CA 49.925 49.925 53.820 -3.895 RESID 100 (F): CB 34.871 34.871 37.165 -2.294 RESID 100 (F): H 6.247 6.247 6.874 -0.627 RESID 101 (P): HA 4.668 4.668 4.713 -0.045 RESID 101 (P): CA 60.482 60.482 61.498 -1.016 RESID 101 (P): CB 29.545 29.545 31.471 -1.926 RESID 102 (P): HA 4.800 4.800 4.566 0.234 RESID 102 (P): C 173.889 173.889 177.529 -3.640 RESID 102 (P): CA 61.121 61.121 64.440 -3.319 RESID 102 (P): CB 28.396 28.396 31.905 -3.509 RESID 103 (T): N 107.723 107.723 111.981 -4.258 RESID 103 (T): HA 4.032 4.032 4.246 -0.214 RESID 103 (T): CA 59.347 59.347 62.594 -3.247 RESID 103 (T): CB 65.694 65.694 67.043 -1.349 RESID 103 (T): H 7.083 7.083 8.514 -1.431 RESID 104 (F): N 120.962 120.962 120.587 0.375 RESID 104 (F): HA 4.450 4.450 4.618 -0.168 RESID 104 (F): CA 55.302 55.302 57.162 -1.860 RESID 104 (F): CB 36.013 36.013 40.655 -4.642 RESID 104 (F): H 7.658 7.658 7.735 -0.077 RESID 105 (K): N 121.498 121.498 119.274 2.224 RESID 105 (K): HA 4.469 4.469 4.484 -0.015 RESID 105 (K): C 172.995 172.995 175.706 -2.711 RESID 105 (K): CA 53.096 53.096 56.216 -3.120 RESID 105 (K): CB 32.327 32.327 31.110 1.217 RESID 105 (K): H 8.578 8.578 8.378 0.200 RESID 106 (E): N 116.935 116.935 119.543 -2.608 RESID 106 (E): HA 4.870 4.870 4.450 0.420 RESID 106 (E): CA 51.743 51.743 55.739 -3.996 RESID 106 (E): CB 30.364 30.364 32.451 -2.087 RESID 106 (E): H 7.630 7.630 7.506 0.124 RESID 107 (T): N 119.621 119.621 115.367 4.254 RESID 107 (T): HA 4.079 4.079 4.113 -0.034 RESID 107 (T): CA 65.559 65.559 65.146 0.413 RESID 107 (T): CB 64.256 64.256 69.129 -4.873 RESID 107 (T): H 8.999 8.999 8.519 0.480 RESID 108 (N): N 118.158 118.158 119.188 -1.030 RESID 108 (N): HA 4.325 4.325 4.430 -0.105 RESID 108 (N): C 174.526 174.526 177.238 -2.712 RESID 108 (N): CA 53.805 53.805 55.851 -2.046 RESID 108 (N): CB 35.373 35.373 38.583 -3.210 RESID 108 (N): H 8.955 8.955 8.883 0.072 RESID 109 (Q): N 117.945 117.945 119.734 -1.789 RESID 109 (Q): HA 4.061 4.061 4.014 0.047 RESID 109 (Q): C 175.146 175.146 178.150 -3.004 RESID 109 (Q): CA 55.349 55.349 58.856 -3.507 RESID 109 (Q): CB 26.637 26.637 28.242 -1.605 RESID 109 (Q): H 7.373 7.373 8.023 -0.650 RESID 110 (L): N 117.444 117.444 114.325 3.119 RESID 110 (L): HA 3.638 3.638 4.497 -0.859 RESID 110 (L): C 174.946 174.946 177.975 -3.029 RESID 110 (L): CA 54.047 54.047 56.475 -2.428 RESID 110 (L): CB 39.059 39.059 40.532 -1.473 RESID 110 (L): H 6.911 6.911 7.940 -1.029 RESID 111 (K): N 117.394 117.394 118.549 -1.155 RESID 111 (K): HA 3.486 3.486 4.064 -0.578 RESID 111 (K): CA 57.653 57.653 59.195 -1.542 RESID 111 (K): CB 30.445 30.445 32.440 -1.994 RESID 111 (K): H 8.114 8.114 7.815 0.299 RESID 112 (T): N 107.342 107.342 109.041 -1.699 RESID 112 (T): HA 4.087 4.087 4.499 -0.412 RESID 112 (T): C 172.243 172.243 175.776 -3.533 RESID 112 (T): CA 61.479 61.479 62.623 -1.144 RESID 112 (T): CB 66.694 66.694 69.843 -3.149 RESID 112 (T): H 7.261 7.261 7.610 -0.349 RESID 113 (K): N 118.725 118.725 124.310 -5.585 RESID 113 (K): HA 4.470 4.470 4.354 0.116 RESID 113 (K): C 173.361 173.361 176.124 -2.763 RESID 113 (K): CA 51.574 51.574 55.180 -3.606 RESID 113 (K): CB 30.634 30.634 30.527 0.107 RESID 113 (K): H 7.190 7.190 8.076 -0.886 RESID 114 (L): N 119.469 119.469 122.762 -3.293 RESID 114 (L): HA 4.140 4.140 4.697 -0.557 RESID 114 (L): CA 50.674 50.674 52.032 -1.357 RESID 114 (L): CB 39.043 39.043 41.846 -2.803 RESID 114 (L): H 7.116 7.116 7.781 -0.665 RESID 115 (P): HA 4.572 4.572 4.583 -0.011 RESID 115 (P): C 175.325 175.325 177.865 -2.540 RESID 115 (P): CA 60.048 60.048 62.169 -2.121 RESID 115 (P): CB 29.583 29.583 32.633 -3.050 RESID 116 (E): N 125.753 125.753 122.794 2.959 RESID 116 (E): HA 4.115 4.115 3.915 0.200 RESID 116 (E): CA 56.958 56.958 59.685 -2.727 RESID 116 (E): CB 26.981 26.981 29.511 -2.530 RESID 116 (E): H 9.130 9.130 9.037 0.093 RESID 117 (N): N 115.318 115.318 116.069 -0.751 RESID 117 (N): HA 4.375 4.375 4.488 -0.113 RESID 117 (N): C 172.675 172.675 175.808 -3.133 RESID 117 (N): CA 52.663 52.663 54.999 -2.336 RESID 117 (N): CB 34.637 34.637 38.392 -3.755 RESID 117 (N): H 8.767 8.767 8.434 0.333 RESID 118 (L): N 117.316 117.316 119.524 -2.208 RESID 118 (L): HA 4.347 4.347 4.624 -0.277 RESID 118 (L): CA 53.577 53.577 55.381 -1.804 RESID 118 (L): CB 41.273 41.273 42.745 -1.472 RESID 118 (L): H 7.445 7.445 7.586 -0.141 RESID 119 (S): N 113.505 113.505 114.960 -1.455 RESID 119 (S): HA 3.871 3.871 4.555 -0.684 RESID 119 (S): C 172.947 172.947 175.033 -2.086 RESID 119 (S): CA 58.516 58.516 57.657 0.859 RESID 119 (S): CB 60.179 60.179 63.235 -3.056 RESID 119 (S): H 8.545 8.545 7.978 0.567 RESID 120 (S): N 111.486 111.486 119.728 -8.242 RESID 120 (S): HA 4.345 4.345 4.384 -0.039 RESID 120 (S): CA 57.020 57.020 60.389 -3.369 RESID 120 (S): CB 60.870 60.870 63.745 -2.875 RESID 120 (S): H 7.889 7.889 8.655 -0.766 RESID 121 (K): N 118.294 118.294 119.581 -1.287 RESID 121 (K): HA 4.615 4.615 4.596 0.019 RESID 121 (K): C 173.510 173.510 174.209 -0.699 RESID 121 (K): CA 54.200 54.200 55.596 -1.396 RESID 121 (K): CB 33.891 33.891 31.569 2.322 RESID 121 (K): H 7.632 7.632 8.327 -0.695 RESID 122 (V): N 110.300 110.300 115.755 -5.455 RESID 122 (V): HA 5.213 5.213 4.673 0.540 RESID 122 (V): CA 55.452 55.452 59.047 -3.595 RESID 122 (V): CB 33.601 33.601 35.153 -1.552 RESID 122 (V): H 7.308 7.308 7.752 -0.444 RESID 123 (K): N 119.285 119.285 119.355 -0.070 RESID 123 (K): HA 4.556 4.556 4.600 -0.044 RESID 123 (K): C 173.165 173.165 174.244 -1.079 RESID 123 (K): CA 51.695 51.695 55.120 -3.425 RESID 123 (K): CB 32.894 32.894 36.867 -3.973 RESID 123 (K): H 8.740 8.740 8.090 0.650 RESID 124 (L): N 126.921 126.921 124.202 2.719 RESID 124 (L): HA 4.127 4.127 4.539 -0.412 RESID 124 (L): C 172.462 172.462 176.529 -4.067 RESID 124 (L): CA 52.549 52.549 55.801 -3.252 RESID 124 (L): CB 39.328 39.328 42.353 -3.025 RESID 124 (L): H 9.050 9.050 8.500 0.550 RESID 125 (L): N 126.099 126.099 118.550 7.549 RESID 125 (L): HA 4.317 4.317 4.660 -0.343 RESID 125 (L): C 173.981 173.981 175.838 -1.857 RESID 125 (L): CA 53.464 53.464 54.825 -1.361 RESID 125 (L): CB 39.649 39.649 42.874 -3.225 RESID 125 (L): H 8.681 8.681 8.507 0.174 RESID 126 (Q): N 113.030 113.030 117.626 -4.596 RESID 126 (Q): HA 4.371 4.371 4.619 -0.248 RESID 126 (Q): CA 52.134 52.134 54.809 -2.675 RESID 126 (Q): CB 31.027 31.027 33.366 -2.339 RESID 126 (Q): H 7.044 7.044 7.500 -0.456 RESID 127 (L): N 126.206 126.206 121.574 4.632 RESID 127 (L): HA 4.475 4.475 4.763 -0.288 RESID 127 (L): CA 52.003 52.003 54.039 -2.036 RESID 127 (L): CB 42.676 42.676 44.818 -2.142 RESID 127 (L): H 8.423 8.423 8.579 -0.156 RESID 128 (Y): N 127.886 127.886 122.302 5.584 RESID 128 (Y): HA 4.921 4.921 4.632 0.289 RESID 128 (Y): CA 54.184 54.184 57.928 -3.744 RESID 128 (Y): CB 34.272 34.272 39.860 -5.588 RESID 128 (Y): H 9.060 9.060 8.594 0.466 RESID 129 (S): N 120.191 120.191 118.835 1.356 RESID 129 (S): HA 4.039 4.039 4.327 -0.288 RESID 129 (S): CA 52.327 52.327 58.960 -6.633 RESID 129 (S): CB 60.236 60.236 62.123 -1.887 RESID 129 (S): H 8.673 8.673 8.460 0.213 RESID 130 (E): N 121.619 121.619 122.902 -1.283 RESID 130 (E): HA 4.197 4.197 3.961 0.236 RESID 130 (E): C 174.506 174.506 174.854 -0.348 RESID 130 (E): CA 56.326 56.326 57.060 -0.734 RESID 130 (E): CB 26.352 26.352 28.265 -1.913 RESID 130 (E): H 9.215 9.215 8.791 0.424 RESID 131 (A): N 119.654 119.654 125.207 -5.553 RESID 131 (A): HA 4.445 4.445 4.575 -0.130 RESID 131 (A): C 173.627 173.627 176.980 -3.353 RESID 131 (A): CA 48.899 48.899 51.244 -2.345 RESID 131 (A): CB 17.914 17.914 21.007 -3.093 RESID 131 (A): H 7.482 7.482 8.083 -0.601 RESID 132 (S): N 112.146 112.146 118.325 -6.179 RESID 132 (S): HA 3.798 3.798 4.443 -0.645 RESID 132 (S): C 170.185 170.185 173.104 -2.919 RESID 132 (S): CA 56.274 56.274 58.646 -2.372 RESID 132 (S): CB 58.940 58.940 61.502 -2.562 RESID 132 (S): H 7.971 7.971 8.518 -0.547 RESID 133 (V): N 113.757 113.757 123.213 -9.456 RESID 133 (V): HA 5.276 5.276 4.914 0.362 RESID 133 (V): C 171.163 171.163 173.400 -2.237 RESID 133 (V): CA 56.800 56.800 60.984 -4.184 RESID 133 (V): CB 34.311 34.311 35.838 -1.527 RESID 133 (V): H 7.553 7.553 8.117 -0.564 RESID 134 (A): N 125.522 125.522 123.412 2.110 RESID 134 (A): HA 5.484 5.484 4.873 0.611 RESID 134 (A): CA 47.415 47.415 51.130 -3.715 RESID 134 (A): CB 20.194 20.194 22.741 -2.547 RESID 134 (A): H 9.717 9.717 8.558 1.159 RESID 135 (L): N 124.257 124.257 122.962 1.295 RESID 135 (L): HA 4.671 4.671 4.881 -0.210 RESID 135 (L): CA 63.200 63.200 53.800 9.400 RESID 135 (L): CB 42.726 42.726 43.121 -0.395 RESID 135 (L): H 8.939 8.939 8.416 0.523 RESID 136 (L): N 125.422 125.422 127.827 -2.405 RESID 136 (L): HA 4.979 4.979 4.728 0.251 RESID 136 (L): C 171.568 171.568 175.326 -3.758 RESID 136 (L): CA 49.953 49.953 53.872 -3.919 RESID 136 (L): CB 42.798 42.798 43.586 -0.787 RESID 136 (L): H 9.236 9.236 8.531 0.705 RESID 137 (K): N 120.142 120.142 126.897 -6.755 RESID 137 (K): HA 5.012 5.012 4.163 0.849 RESID 137 (K): CA 51.398 51.398 55.188 -3.789 RESID 137 (K): CB 33.145 33.145 32.082 1.063 RESID 137 (K): H 8.807 8.807 8.467 0.340 RESID 138 (L): N 128.557 128.557 123.729 4.828 RESID 138 (L): HA 4.273 4.273 4.009 0.264 RESID 138 (L): C 173.512 173.512 176.216 -2.704 RESID 138 (L): CA 52.289 52.289 55.590 -3.301 RESID 138 (L): CB 39.208 39.208 41.871 -2.663 RESID 138 (L): H 8.717 8.717 7.946 0.771 RESID 139 (N): N 122.417 122.417 118.029 4.388 RESID 139 (N): HA 4.332 4.332 4.564 -0.232 RESID 139 (N): C 173.325 173.325 174.774 -1.449 RESID 139 (N): CA 52.778 52.778 53.169 -0.391 RESID 139 (N): CB 34.957 34.957 39.250 -4.293 RESID 139 (N): H 8.156 8.156 8.491 -0.335 RESID 140 (N): N 117.053 117.053 118.777 -1.724 RESID 140 (N): HA 5.035 5.035 5.119 -0.084 RESID 140 (N): CA 47.711 47.711 49.848 -2.137 RESID 140 (N): CB 37.855 37.855 39.406 -1.551 RESID 140 (N): H 9.065 9.065 7.779 1.286 RESID 141 (P): HA 4.204 4.204 4.296 -0.092 RESID 141 (P): CA 62.720 62.720 63.707 -0.987 RESID 141 (P): CB 28.283 28.283 31.766 -3.483 RESID 142 (K): N 116.432 116.432 122.009 -5.577 RESID 142 (K): HA 4.207 4.207 4.211 -0.004 RESID 142 (K): C 175.296 175.296 176.448 -1.152 RESID 142 (K): CA 55.710 55.710 57.478 -1.768 RESID 142 (K): CB 29.504 29.504 31.916 -2.412 RESID 142 (K): H 8.096 8.096 7.952 0.144 RESID 143 (D): N 118.624 118.624 120.916 -2.292 RESID 143 (D): HA 4.578 4.578 4.326 0.252 RESID 143 (D): CA 53.559 53.559 55.581 -2.022 RESID 143 (D): CB 38.271 38.271 39.017 -0.746 RESID 143 (D): H 8.263 8.263 8.956 -0.693 RESID 144 (F): N 120.181 120.181 118.496 1.685 RESID 144 (F): HA 3.794 3.794 4.101 -0.307 RESID 144 (F): CA 60.081 60.081 61.362 -1.282 RESID 144 (F): CB 36.538 36.538 39.387 -2.849 RESID 144 (F): H 7.802 7.802 7.746 0.056 RESID 145 (Q): N 116.568 116.568 116.730 -0.162 RESID 145 (Q): HA 3.996 3.996 4.039 -0.043 RESID 145 (Q): C 175.416 175.416 178.162 -2.746 RESID 145 (Q): CA 56.261 56.261 58.215 -1.954 RESID 145 (Q): CB 25.574 25.574 28.338 -2.764 RESID 145 (Q): H 8.160 8.160 8.410 -0.250 RESID 146 (E): N 118.425 118.425 121.961 -3.536 RESID 146 (E): HA 4.079 4.079 4.074 0.005 RESID 146 (E): C 176.044 176.044 178.947 -2.903 RESID 146 (E): CA 55.748 55.748 58.717 -2.969 RESID 146 (E): CB 27.020 27.020 29.224 -2.204 RESID 146 (E): H 7.687 7.687 7.715 -0.028 RESID 147 (L): N 119.274 119.274 120.120 -0.846 RESID 147 (L): HA 3.974 3.974 4.158 -0.184 RESID 147 (L): CA 54.492 54.492 58.004 -3.512 RESID 147 (L): CB 39.483 39.483 41.878 -2.395 RESID 147 (L): H 7.906 7.906 8.413 -0.507 RESID 148 (N): N 115.796 115.796 112.818 2.978 RESID 148 (N): HA 4.416 4.416 4.574 -0.158 RESID 148 (N): CA 51.937 51.937 53.677 -1.740 RESID 148 (N): CB 37.015 37.015 39.146 -2.131 RESID 148 (N): H 7.831 7.831 7.510 0.321 RESID 149 (K): N 118.676 118.676 116.696 1.980 RESID 149 (K): HA 4.213 4.213 4.567 -0.354 RESID 149 (K): CA 54.505 54.505 55.947 -1.442 RESID 149 (K): CB 30.369 30.369 32.085 -1.716 RESID 149 (K): H 7.563 7.563 7.923 -0.360 RESID 150 (Q): N 119.042 119.042 117.729 1.313 RESID 150 (Q): HA 4.244 4.244 4.377 -0.133 RESID 150 (Q): CA 53.800 53.800 56.014 -2.214 RESID 150 (Q): CB 26.378 26.378 29.574 -3.196 RESID 150 (Q): H 7.916 7.916 7.747 0.169 RESID 151 (T): N 113.584 113.584 111.143 2.441 RESID 151 (T): HA 4.249 4.249 4.551 -0.302 RESID 151 (T): CA 60.157 60.157 60.690 -0.533 RESID 151 (T): CB 66.718 66.718 70.815 -4.097 RESID 151 (T): H 8.035 8.035 7.662 0.373 RESID 152 (K): N 121.773 121.773 125.335 -3.562 RESID 152 (K): HA 4.262 4.262 4.341 -0.079 RESID 152 (K): C 174.612 174.612 175.978 -1.366 RESID 152 (K): CA 54.295 54.295 56.480 -2.185 RESID 152 (K): CB 30.028 30.028 30.620 -0.592 RESID 152 (K): H 8.072 8.072 8.673 -0.601 RESID 153 (K): N 119.573 119.573 118.385 1.188 RESID 153 (K): HA 4.217 4.217 4.472 -0.255 RESID 153 (K): C 173.729 173.729 174.598 -0.869 RESID 153 (K): CA 54.498 54.498 55.647 -1.149 RESID 153 (K): CB 29.906 29.906 34.885 -4.979 RESID 153 (K): H 8.035 8.035 7.855 0.180 RESID 154 (N): N 116.954 116.954 118.248 -1.294 RESID 154 (N): HA 4.769 4.769 4.927 -0.158 RESID 154 (N): CA 51.500 51.500 52.484 -0.984 RESID 154 (N): CB 36.417 36.417 41.139 -4.722 RESID 154 (N): H 8.115 8.115 8.421 -0.306 RESID 155 (M): N 121.588 121.588 115.469 6.119 RESID 155 (M): HA 4.728 4.728 5.007 -0.279 RESID 155 (M): C 171.622 171.622 174.325 -2.703 RESID 155 (M): CA 52.041 52.041 55.028 -2.987 RESID 155 (M): CB 31.515 31.515 36.442 -4.927 RESID 155 (M): H 8.247 8.247 8.480 -0.233 RESID 156 (T): N 112.525 112.525 111.357 1.168 RESID 156 (T): HA 5.246 5.246 5.087 0.159 RESID 156 (T): C 171.869 171.869 173.016 -1.147 RESID 156 (T): CA 57.090 57.090 60.935 -3.845 RESID 156 (T): CB 70.166 70.166 71.783 -1.617 RESID 156 (T): H 7.868 7.868 8.178 -0.310 RESID 157 (I): N 118.302 118.302 119.842 -1.540 RESID 157 (I): HA 4.239 4.239 4.466 -0.227 RESID 157 (I): C 172.628 172.628 175.463 -2.835 RESID 157 (I): CA 59.052 59.052 60.854 -1.802 RESID 157 (I): CB 39.243 39.243 41.877 -2.634 RESID 157 (I): H 8.386 8.386 8.698 -0.312 RESID 158 (D): N 128.218 128.218 125.620 2.598 RESID 158 (D): HA 4.337 4.337 4.429 -0.092 RESID 158 (D): C 173.321 173.321 176.221 -2.900 RESID 158 (D): CA 52.762 52.762 55.988 -3.226 RESID 158 (D): CB 37.115 37.115 40.559 -3.444 RESID 158 (D): H 9.300 9.300 9.027 0.273 RESID 159 (G): N 102.560 102.560 103.427 -0.867 RESID 159 (G): CA 42.883 42.883 45.035 -2.152 RESID 159 (G): H 8.469 8.469 8.074 0.395 RESID 160 (K): N 121.770 121.770 122.663 -0.893 RESID 160 (K): HA 4.566 4.566 4.533 0.033 RESID 160 (K): C 172.868 172.868 176.126 -3.258 RESID 160 (K): CA 52.688 52.688 54.810 -2.123 RESID 160 (K): CB 30.130 30.130 33.250 -3.120 RESID 160 (K): H 8.034 8.034 7.870 0.164 RESID 161 (E): N 123.150 123.150 124.049 -0.899 RESID 161 (E): HA 4.266 4.266 4.705 -0.439 RESID 161 (E): C 173.610 173.610 176.326 -2.716 RESID 161 (E): CA 54.388 54.388 57.302 -2.914 RESID 161 (E): CB 28.018 28.018 30.698 -2.679 RESID 161 (E): H 8.551 8.551 8.621 -0.070 RESID 162 (L): N 123.255 123.255 119.295 3.960 RESID 162 (L): HA 4.939 4.939 4.555 0.384 RESID 162 (L): C 173.609 173.609 175.934 -2.325 RESID 162 (L): CA 50.918 50.918 54.150 -3.232 RESID 162 (L): CB 41.030 41.030 46.298 -5.268 RESID 162 (L): H 8.332 8.332 8.066 0.266 RESID 163 (T): N 115.587 115.587 113.917 1.670 RESID 163 (T): HA 4.536 4.536 4.647 -0.111 RESID 163 (T): C 170.428 170.428 173.117 -2.689 RESID 163 (T): CA 59.334 59.334 61.649 -2.315 RESID 163 (T): CB 68.883 68.883 71.916 -3.033 RESID 163 (T): H 8.541 8.541 7.994 0.547 RESID 164 (I): N 127.058 127.058 123.504 3.554 RESID 164 (I): HA 5.164 5.164 4.243 0.921 RESID 164 (I): CA 56.814 56.814 61.065 -4.250 RESID 164 (I): CB 37.130 37.130 39.253 -2.123 RESID 164 (I): H 8.871 8.871 8.640 0.231 RESID 165 (S): N 122.727 122.727 124.489 -1.762 RESID 165 (S): HA 5.305 5.305 4.758 0.547 RESID 165 (S): CA 53.505 53.505 55.856 -2.351 RESID 165 (S): CB 61.937 61.937 63.494 -1.557 RESID 165 (S): H 9.327 9.327 8.455 0.872 RESID 166 (P): HA 4.320 4.320 4.361 -0.041 RESID 166 (P): C 170.973 170.973 175.068 -4.095 RESID 166 (P): CA 60.363 60.363 62.596 -2.232 RESID 166 (P): CB 29.866 29.866 32.209 -2.343 RESID 167 (A): N 120.909 120.909 120.599 0.310 RESID 167 (A): HA 4.809 4.809 4.937 -0.128 RESID 167 (A): CA 47.629 47.629 51.319 -3.690 RESID 167 (A): CB 20.021 20.021 21.976 -1.955 RESID 167 (A): H 8.258 8.258 7.762 0.496 RESID 168 (Y): N 117.928 117.928 121.280 -3.352 RESID 168 (Y): HA 5.123 5.123 5.194 -0.071 RESID 168 (Y): C 171.450 171.450 174.590 -3.140 RESID 168 (Y): CA 53.412 53.412 55.336 -1.924 RESID 168 (Y): CB 40.023 40.023 41.522 -1.499 RESID 168 (Y): H 8.300 8.300 7.808 0.492 RESID 169 (L): N 123.466 123.466 122.586 0.880 RESID 169 (L): HA 5.030 5.030 4.468 0.562 RESID 169 (L): C 172.024 172.024 174.756 -2.732 RESID 169 (L): CA 51.286 51.286 55.009 -3.723 RESID 169 (L): CB 42.944 42.944 43.030 -0.086 RESID 169 (L): H 9.295 9.295 8.848 0.447 RESID 170 (L): N 126.697 126.697 122.125 4.572 RESID 170 (L): HA 4.618 4.618 4.358 0.260 RESID 170 (L): CA 50.887 50.887 53.630 -2.743 RESID 170 (L): CB 42.678 42.678 45.518 -2.840 RESID 170 (L): H 8.660 8.660 8.313 0.347 RESID 171 (W): N 124.921 124.921 120.780 4.141 RESID 171 (W): HA 5.088 5.088 5.694 -0.606 RESID 171 (W): C 172.381 172.381 174.673 -2.292 RESID 171 (W): CA 54.029 54.029 54.712 -0.682 RESID 171 (W): CB 28.203 28.203 32.041 -3.838 RESID 171 (W): H 8.373 8.373 7.788 0.585 N HA C CA CB H RESID 6 (L): -1.435 0.323 -3.173 -2.493 -3.057 -0.016 RESID 7 (V): 6.297 0.401 -1.739 -3.483 -2.053 1.108 RESID 8 (L): 3.155 0.414 -3.965 -1.210 -3.191 0.763 RESID 9 (D): 1.907 0.126 ----- -3.360 1.125 -0.540 RESID 10 (P): ----- 0.828 -2.721 -2.023 -0.141 ----- RESID 11 (A): -4.157 -0.456 -0.041 -2.020 -2.164 -0.620 RESID 12 (L): -2.590 -0.128 ----- -2.728 -2.834 0.131 RESID 13 (P): ----- -0.212 ----- -1.749 -2.662 ----- RESID 14 (A): 0.505 -0.156 -3.550 -2.378 -2.188 -0.043 RESID 15 (N): -5.115 -0.171 -2.533 -2.407 -4.053 -0.256 RESID 16 (I): -0.900 0.052 ----- -4.069 -4.048 -0.252 RESID 17 (T): 5.222 0.137 -2.551 -2.441 -2.247 0.756 RESID 18 (L): -1.553 -0.036 -2.410 -2.805 -2.376 0.035 RESID 19 (K): -3.136 -0.019 ----- -3.219 -2.460 -0.606 RESID 20 (D): -2.846 0.047 -2.526 -2.620 -0.740 -0.280 RESID 21 (L): -1.439 -0.010 ----- -2.846 -2.583 0.113 RESID 23 (S): -4.696 0.021 ----- -3.228 -2.808 -0.040 RESID 24 (L): 3.790 -0.018 ----- -1.268 -1.093 0.389 RESID 25 (Y): 1.718 -0.404 ----- -2.009 -0.608 0.898 RESID 26 (P): ----- 0.143 -2.084 -2.224 -2.643 ----- RESID 27 (S): -1.702 0.926 ----- -2.735 -2.200 0.501 RESID 28 (F): 4.234 0.263 ----- -5.695 -5.385 0.630 RESID 29 (H): -0.543 -0.205 -2.668 0.874 -0.768 -0.370 RESID 30 (S): 2.902 0.050 -3.156 -2.738 -4.885 0.451 RESID 31 (A): -0.831 -0.659 ----- -1.888 -2.845 0.162 RESID 32 (S): -0.873 -0.139 -1.863 -3.223 -2.313 0.604 RESID 33 (D): -3.020 -0.112 -2.782 -2.768 -3.170 -0.061 RESID 34 (I): -3.094 0.619 -2.554 -3.479 -2.682 0.513 RESID 35 (F): -4.232 -0.080 ----- -1.562 -3.316 0.321 RESID 36 (N): 0.709 0.783 ----- -3.334 -2.803 0.074 RESID 37 (V): -4.288 0.088 -3.260 -3.269 -2.109 0.355 RESID 38 (A): 0.525 0.144 ----- -2.505 -2.958 0.517 RESID 39 (K): -0.022 -0.306 ----- -2.224 -2.517 0.737 RESID 40 (P): ----- -0.409 -1.769 -1.817 -2.899 ----- RESID 41 (K): -1.962 -0.416 ----- -1.139 -4.316 0.220 RESID 42 (N): -2.995 -0.095 ----- -2.422 -2.640 0.208 RESID 43 (P): ----- -0.054 -2.879 -1.500 -2.555 ----- RESID 44 (S): 0.516 0.075 ----- -2.826 -2.573 -0.337 RESID 45 (T): 1.169 0.176 -3.763 -2.982 -2.983 0.575 RESID 46 (N): -5.328 1.095 -1.826 -5.423 0.283 -0.417 RESID 47 (V): -8.118 0.197 -1.423 -2.787 -3.794 0.496 RESID 48 (S): 0.704 0.380 ----- -1.911 -3.463 0.296 RESID 49 (V): 5.549 0.088 -2.442 -2.881 -5.384 1.220 RESID 50 (V): -2.121 -0.088 -2.735 -2.376 -3.607 0.627 RESID 51 (V): 2.374 0.095 ----- -3.120 -2.338 -0.149 RESID 52 (F): -2.930 -0.104 ----- 1.720 -0.653 -0.675 RESID 53 (D): -1.205 -0.055 -2.276 -1.718 -2.992 1.047 RESID 54 (S): -3.217 0.313 ----- -2.874 -1.436 -0.115 RESID 55 (T): 3.009 -0.108 -2.863 -1.938 -3.251 0.687 RESID 56 (K): 1.940 0.114 -3.198 -3.485 -2.740 -0.171 RESID 57 (D): 0.070 -0.020 ----- -2.318 -2.681 -0.305 RESID 58 (V): -0.061 -0.412 ----- -3.311 -2.589 0.159 RESID 59 (E): 2.327 0.022 ----- -2.655 -2.812 -0.566 RESID 60 (D): 0.221 0.042 ----- -2.123 -2.848 0.745 RESID 61 (A): 3.145 0.515 -1.987 -1.716 0.289 0.140 RESID 62 (H): 0.361 -0.228 ----- -2.449 -0.617 0.474 RESID 63 (S): 1.146 -0.253 -1.885 -0.527 -2.699 0.586 RESID 64 (G): -0.880 ----- ----- -2.363 ----- 0.195 RESID 65 (L): 2.760 -0.519 ----- -0.571 -2.937 0.001 RESID 66 (L): -0.950 -0.004 ----- -1.981 -0.808 -0.041 RESID 67 (K): -2.075 -0.340 ----- -0.971 -3.736 0.230 RESID 68 (G): 1.777 ----- -2.928 -2.004 ----- -0.298 RESID 69 (N): 0.398 -0.135 -0.751 -3.321 -3.416 0.507 RESID 70 (S): -1.287 -0.270 -0.781 -1.542 -4.015 -0.184 RESID 71 (R): -0.271 -0.325 ----- -1.653 -2.427 -0.178 RESID 72 (Q): 1.368 -0.100 -2.074 -1.764 -3.625 -0.282 RESID 73 (T): 5.499 -0.327 -2.769 -0.576 -3.039 0.496 RESID 74 (V): 4.120 0.629 -3.123 -3.314 -0.681 -0.606 RESID 75 (W): -0.454 -0.018 -3.732 -2.166 -0.494 0.395 RESID 76 (R): 3.259 0.184 ----- -2.473 -3.485 -0.116 RESID 77 (G): 2.662 ----- -2.952 -1.674 ----- 0.116 RESID 78 (Y): -4.652 0.688 ----- -3.196 -0.111 0.992 RESID 79 (L): -3.501 0.829 -2.759 -4.497 -0.551 0.615 RESID 80 (T): 3.264 0.851 -4.449 -5.090 -2.331 1.493 RESID 81 (T): 0.651 -0.158 -0.706 -2.048 -1.914 -0.933 RESID 82 (D): 1.521 -0.431 ----- -1.714 -3.457 0.504 RESID 83 (K): -7.300 -0.641 -2.060 -4.143 -0.870 -1.153 RESID 84 (E): 1.255 -0.326 -3.006 -2.230 -4.286 -0.275 RESID 85 (V): -5.049 -0.028 ----- -2.709 -0.990 -0.675 RESID 87 (G): -3.888 ----- -3.060 -1.997 ----- 0.048 RESID 88 (L): 1.071 0.355 ----- -3.144 -1.060 -0.100 RESID 89 (V): -2.371 0.020 ----- -2.046 -1.363 0.785 RESID 90 (L): 0.276 -0.359 -5.699 -1.942 -2.140 -0.011 RESID 91 (M): 2.346 0.335 ----- -5.021 -4.379 -0.109 RESID 92 (Q): 3.425 -0.517 -2.336 -0.874 -3.752 0.240 RESID 93 (D): -5.255 -0.078 ----- -2.883 -2.587 0.470 RESID 94 (L): -4.232 1.092 ----- -5.085 -0.782 -0.674 RESID 95 (A): -8.385 -0.199 -3.836 -2.116 -1.063 -0.029 RESID 96 (F): -6.501 0.232 -4.058 -4.666 -0.991 0.983 RESID 97 (L): 5.454 0.869 -2.014 -4.375 -2.846 1.439 RESID 98 (S): 1.124 0.928 ----- -1.217 -0.715 1.336 RESID 99 (G): -1.897 ----- ----- -2.870 ----- 0.196 RESID 100 (F): -4.476 0.040 ----- -3.895 -2.294 -0.627 RESID 101 (P): ----- -0.045 ----- -1.016 -1.926 ----- RESID 102 (P): ----- 0.234 -3.640 -3.319 -3.509 ----- RESID 103 (T): -4.258 -0.214 ----- -3.247 -1.349 -1.431 RESID 104 (F): 0.375 -0.168 ----- -1.860 -4.642 -0.077 RESID 105 (K): 2.224 -0.015 -2.711 -3.120 1.217 0.200 RESID 106 (E): -2.608 0.420 ----- -3.996 -2.087 0.124 RESID 107 (T): 4.254 -0.034 ----- 0.413 -4.873 0.480 RESID 108 (N): -1.030 -0.105 -2.712 -2.046 -3.210 0.072 RESID 109 (Q): -1.789 0.047 -3.004 -3.507 -1.605 -0.650 RESID 110 (L): 3.119 -0.859 -3.029 -2.428 -1.473 -1.029 RESID 111 (K): -1.155 -0.578 ----- -1.542 -1.994 0.299 RESID 112 (T): -1.699 -0.412 -3.533 -1.144 -3.149 -0.349 RESID 113 (K): -5.585 0.116 -2.763 -3.606 0.107 -0.886 RESID 114 (L): -3.293 -0.557 ----- -1.357 -2.803 -0.665 RESID 115 (P): ----- -0.011 -2.540 -2.121 -3.050 ----- RESID 116 (E): 2.959 0.200 ----- -2.727 -2.530 0.093 RESID 117 (N): -0.751 -0.113 -3.133 -2.336 -3.755 0.333 RESID 118 (L): -2.208 -0.277 ----- -1.804 -1.472 -0.141 RESID 119 (S): -1.455 -0.684 -2.086 0.859 -3.056 0.567 RESID 120 (S): -8.242 -0.039 ----- -3.369 -2.875 -0.766 RESID 121 (K): -1.287 0.019 -0.699 -1.396 2.322 -0.695 RESID 122 (V): -5.455 0.540 ----- -3.595 -1.552 -0.444 RESID 123 (K): -0.070 -0.044 -1.079 -3.425 -3.973 0.650 RESID 124 (L): 2.719 -0.412 -4.067 -3.252 -3.025 0.550 RESID 125 (L): 7.549 -0.343 -1.857 -1.361 -3.225 0.174 RESID 126 (Q): -4.596 -0.248 ----- -2.675 -2.339 -0.456 RESID 127 (L): 4.632 -0.288 ----- -2.036 -2.142 -0.156 RESID 128 (Y): 5.584 0.289 ----- -3.744 -5.588 0.466 RESID 129 (S): 1.356 -0.288 ----- -6.633 -1.887 0.213 RESID 130 (E): -1.283 0.236 -0.348 -0.734 -1.913 0.424 RESID 131 (A): -5.553 -0.130 -3.353 -2.345 -3.093 -0.601 RESID 132 (S): -6.179 -0.645 -2.919 -2.372 -2.562 -0.547 RESID 133 (V): -9.456 0.362 -2.237 -4.184 -1.527 -0.564 RESID 134 (A): 2.110 0.611 ----- -3.715 -2.547 1.159 RESID 135 (L): 1.295 -0.210 ----- 9.400 -0.395 0.523 RESID 136 (L): -2.405 0.251 -3.758 -3.919 -0.787 0.705 RESID 137 (K): -6.755 0.849 ----- -3.789 1.063 0.340 RESID 138 (L): 4.828 0.264 -2.704 -3.301 -2.663 0.771 RESID 139 (N): 4.388 -0.232 -1.449 -0.391 -4.293 -0.335 RESID 140 (N): -1.724 -0.084 ----- -2.137 -1.551 1.286 RESID 141 (P): ----- -0.092 ----- -0.987 -3.483 ----- RESID 142 (K): -5.577 -0.004 -1.152 -1.768 -2.412 0.144 RESID 143 (D): -2.292 0.252 ----- -2.022 -0.746 -0.693 RESID 144 (F): 1.685 -0.307 ----- -1.282 -2.849 0.056 RESID 145 (Q): -0.162 -0.043 -2.746 -1.954 -2.764 -0.250 RESID 146 (E): -3.536 0.005 -2.903 -2.969 -2.204 -0.028 RESID 147 (L): -0.846 -0.184 ----- -3.512 -2.395 -0.507 RESID 148 (N): 2.978 -0.158 ----- -1.740 -2.131 0.321 RESID 149 (K): 1.980 -0.354 ----- -1.442 -1.716 -0.360 RESID 150 (Q): 1.313 -0.133 ----- -2.214 -3.196 0.169 RESID 151 (T): 2.441 -0.302 ----- -0.533 -4.097 0.373 RESID 152 (K): -3.562 -0.079 -1.366 -2.185 -0.592 -0.601 RESID 153 (K): 1.188 -0.255 -0.869 -1.149 -4.979 0.180 RESID 154 (N): -1.294 -0.158 ----- -0.984 -4.722 -0.306 RESID 155 (M): 6.119 -0.279 -2.703 -2.987 -4.927 -0.233 RESID 156 (T): 1.168 0.159 -1.147 -3.845 -1.617 -0.310 RESID 157 (I): -1.540 -0.227 -2.835 -1.802 -2.634 -0.312 RESID 158 (D): 2.598 -0.092 -2.900 -3.226 -3.444 0.273 RESID 159 (G): -0.867 ----- ----- -2.152 ----- 0.395 RESID 160 (K): -0.893 0.033 -3.258 -2.123 -3.120 0.164 RESID 161 (E): -0.899 -0.439 -2.716 -2.914 -2.679 -0.070 RESID 162 (L): 3.960 0.384 -2.325 -3.232 -5.268 0.266 RESID 163 (T): 1.670 -0.111 -2.689 -2.315 -3.033 0.547 RESID 164 (I): 3.554 0.921 ----- -4.250 -2.123 0.231 RESID 165 (S): -1.762 0.547 ----- -2.351 -1.557 0.872 RESID 166 (P): ----- -0.041 -4.095 -2.232 -2.343 ----- RESID 167 (A): 0.310 -0.128 ----- -3.690 -1.955 0.496 RESID 168 (Y): -3.352 -0.071 -3.140 -1.924 -1.499 0.492 RESID 169 (L): 0.880 0.562 -2.732 -3.723 -0.086 0.447 RESID 170 (L): 4.572 0.260 ----- -2.743 -2.840 0.347 RESID 171 (W): 4.141 -0.606 -2.292 -0.682 -3.838 0.585 DATA CS_STAT_INFO N RMS: 3.429 ppm Count: 155 Average Difference: 0.416 +/- 3.415 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 159 Average Difference: -0.015 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 2.745 ppm Count: 87 Average Difference: 2.572 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 2.843 ppm Count: 165 Average Difference: 2.406 +/- 1.519 ppm DATA CS_STAT_INFO CB RMS: 2.781 ppm Count: 159 Average Difference: 2.416 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 155 Average Difference: -0.119 +/- 0.542 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 117.346 -1.675 RESID 5 (M): HA 5.358 5.358 4.923 0.435 RESID 5 (M): C 171.746 171.746 174.282 -2.536 RESID 5 (M): CA 51.440 51.440 54.394 -2.954 RESID 5 (M): CB 33.375 33.375 36.596 -3.221 RESID 5 (M): H 8.283 8.283 8.479 -0.196 RESID 6 (L): N 117.137 117.137 121.756 -4.619 RESID 6 (L): HA 5.142 5.142 5.087 0.055 RESID 6 (L): C 172.261 172.261 176.413 -4.152 RESID 6 (L): CA 50.824 50.824 53.418 -2.594 RESID 6 (L): CB 43.167 43.167 41.379 1.788 RESID 6 (L): H 8.686 8.686 8.915 -0.229 RESID 7 (V): N 120.735 120.735 122.058 -1.323 RESID 7 (V): HA 4.865 4.865 4.158 0.707 RESID 7 (V): C 172.221 172.221 174.108 -1.887 RESID 7 (V): CA 58.057 58.057 61.688 -3.631 RESID 7 (V): CB 31.724 31.724 33.741 -2.017 RESID 7 (V): H 9.037 9.037 8.498 0.539 RESID 8 (L): N 127.265 127.265 121.920 5.345 RESID 8 (L): HA 5.023 5.023 3.982 1.041 RESID 8 (L): C 171.788 171.788 174.353 -2.565 RESID 8 (L): CA 51.347 51.347 54.064 -2.717 RESID 8 (L): CB 41.164 41.164 45.516 -4.352 RESID 8 (L): H 9.268 9.268 8.374 0.894 RESID 9 (D): N 121.012 121.012 118.925 2.087 RESID 9 (D): HA 4.909 4.909 4.901 0.008 RESID 9 (D): CA 47.124 47.124 50.890 -3.766 RESID 9 (D): CB 42.409 42.409 41.999 0.410 RESID 9 (D): H 7.994 7.994 7.951 0.043 RESID 10 (P): HA 5.291 5.291 4.644 0.647 RESID 10 (P): C 172.808 172.808 175.437 -2.629 RESID 10 (P): CA 60.590 60.590 62.279 -1.690 RESID 10 (P): CB 32.641 32.641 32.971 -0.330 RESID 11 (A): N 117.635 117.635 120.912 -3.277 RESID 11 (A): HA 4.142 4.142 4.534 -0.392 RESID 11 (A): C 176.261 176.261 175.984 0.277 RESID 11 (A): CA 49.568 49.568 52.352 -2.784 RESID 11 (A): CB 17.008 17.008 19.788 -2.780 RESID 11 (A): H 7.596 7.596 8.291 -0.695 RESID 12 (L): N 120.438 120.438 124.602 -4.164 RESID 12 (L): HA 4.373 4.373 4.823 -0.450 RESID 12 (L): CA 50.650 50.650 52.501 -1.851 RESID 12 (L): CB 38.144 38.144 41.523 -3.379 RESID 12 (L): H 8.534 8.534 8.369 0.165 RESID 13 (P): HA 4.324 4.324 4.515 -0.191 RESID 13 (P): CA 60.434 60.434 62.248 -1.814 RESID 13 (P): CB 29.851 29.851 32.457 -2.606 RESID 14 (A): N 123.184 123.184 122.522 0.662 RESID 14 (A): HA 4.020 4.020 4.279 -0.259 RESID 14 (A): C 174.793 174.793 176.880 -2.087 RESID 14 (A): CA 51.423 51.423 52.901 -1.478 RESID 14 (A): CB 16.195 16.195 17.106 -0.911 RESID 14 (A): H 8.455 8.455 8.475 -0.020 RESID 15 (N): N 111.259 111.259 117.442 -6.183 RESID 15 (N): HA 4.521 4.521 4.853 -0.332 RESID 15 (N): C 172.375 172.375 175.436 -3.061 RESID 15 (N): CA 50.473 50.473 52.649 -2.176 RESID 15 (N): CB 34.851 34.851 40.071 -5.220 RESID 15 (N): H 8.012 8.012 8.143 -0.131 RESID 16 (I): N 121.194 121.194 122.431 -1.237 RESID 16 (I): HA 4.212 4.212 4.097 0.115 RESID 16 (I): CA 57.399 57.399 61.691 -4.292 RESID 16 (I): CB 34.110 34.110 37.286 -3.176 RESID 16 (I): H 7.367 7.367 7.546 -0.179 RESID 17 (T): N 117.674 117.674 111.780 5.894 RESID 17 (T): HA 4.710 4.710 4.532 0.178 RESID 17 (T): C 173.078 173.078 175.478 -2.400 RESID 17 (T): CA 57.222 57.222 60.004 -2.782 RESID 17 (T): CB 69.717 69.717 71.570 -1.853 RESID 17 (T): H 8.577 8.577 7.789 0.788 RESID 18 (L): N 121.057 121.057 122.016 -0.959 RESID 18 (L): HA 3.908 3.908 3.968 -0.060 RESID 18 (L): C 176.674 176.674 177.369 -0.695 RESID 18 (L): CA 55.664 55.664 57.806 -2.143 RESID 18 (L): CB 39.586 39.586 41.885 -2.299 RESID 18 (L): H 8.778 8.778 8.621 0.157 RESID 19 (K): N 115.813 115.813 117.172 -1.359 RESID 19 (K): HA 4.024 4.024 4.090 -0.066 RESID 19 (K): CA 55.761 55.761 58.371 -2.610 RESID 19 (K): CB 29.572 29.572 32.271 -2.699 RESID 19 (K): H 7.850 7.850 7.710 0.140 RESID 20 (D): N 116.001 116.001 118.965 -2.964 RESID 20 (D): HA 4.666 4.666 4.618 0.048 RESID 20 (D): C 174.838 174.838 178.454 -3.616 RESID 20 (D): CA 52.567 52.567 55.479 -2.912 RESID 20 (D): CB 40.229 40.229 41.429 -1.200 RESID 20 (D): H 7.498 7.498 7.793 -0.295 RESID 21 (L): N 121.133 121.133 123.373 -2.240 RESID 21 (L): HA 4.147 4.147 4.174 -0.027 RESID 21 (L): CA 57.000 57.000 59.810 -2.810 RESID 21 (L): CB 38.071 38.071 40.024 -1.953 RESID 21 (L): H 7.695 7.695 8.008 -0.313 RESID 23 (S): N 110.815 110.815 114.114 -3.299 RESID 23 (S): HA 4.214 4.214 4.313 -0.099 RESID 23 (S): CA 57.932 57.932 60.670 -2.738 RESID 23 (S): CB 60.396 60.396 63.443 -3.047 RESID 23 (S): H 7.532 7.532 7.808 -0.276 RESID 24 (L): N 121.943 121.943 119.003 2.940 RESID 24 (L): HA 4.126 4.126 4.340 -0.214 RESID 24 (L): CA 53.663 53.663 55.501 -1.838 RESID 24 (L): CB 41.869 41.869 44.323 -2.454 RESID 24 (L): H 7.348 7.348 7.659 -0.311 RESID 25 (Y): N 116.328 116.328 118.242 -1.914 RESID 25 (Y): HA 4.591 4.591 4.910 -0.319 RESID 25 (Y): CA 52.362 52.362 55.652 -3.290 RESID 25 (Y): CB 37.213 37.213 38.500 -1.287 RESID 25 (Y): H 7.966 7.966 7.806 0.160 RESID 26 (P): HA 4.590 4.590 4.392 0.198 RESID 26 (P): C 176.422 176.422 178.748 -2.326 RESID 26 (P): CA 62.659 62.659 65.303 -2.644 RESID 26 (P): CB 29.398 29.398 32.144 -2.746 RESID 27 (S): N 111.342 111.342 113.675 -2.333 RESID 27 (S): HA 4.613 4.613 4.473 0.140 RESID 27 (S): CA 57.586 57.586 61.052 -3.466 RESID 27 (S): CB 60.346 60.346 62.982 -2.636 RESID 27 (S): H 8.830 8.830 8.581 0.249 RESID 28 (F): N 122.984 122.984 118.019 4.965 RESID 28 (F): HA 4.992 4.992 4.910 0.082 RESID 28 (F): CA 52.579 52.579 56.198 -3.619 RESID 28 (F): CB 32.661 32.661 39.011 -6.350 RESID 28 (F): H 8.753 8.753 8.001 0.752 RESID 29 (H): N 116.556 116.556 119.018 -2.462 RESID 29 (H): HA 4.298 4.298 4.400 -0.102 RESID 29 (H): C 172.282 172.282 175.561 -3.279 RESID 29 (H): CA 55.941 55.941 58.776 -2.835 RESID 29 (H): CB 26.656 26.656 29.264 -2.608 RESID 29 (H): H 7.451 7.451 7.988 -0.537 RESID 30 (S): N 115.482 115.482 113.782 1.700 RESID 30 (S): HA 4.611 4.611 4.195 0.416 RESID 30 (S): C 171.589 171.589 174.349 -2.760 RESID 30 (S): CA 55.239 55.239 58.633 -3.393 RESID 30 (S): CB 60.267 60.267 63.201 -2.934 RESID 30 (S): H 8.696 8.696 7.689 1.006 RESID 31 (A): N 125.327 125.327 124.315 1.012 RESID 31 (A): HA 3.312 3.312 3.540 -0.228 RESID 31 (A): CA 50.502 50.502 51.940 -1.438 RESID 31 (A): CB 16.312 16.312 18.849 -2.537 RESID 31 (A): H 7.605 7.605 7.160 0.445 RESID 32 (S): N 115.142 115.142 116.149 -1.007 RESID 32 (S): HA 4.487 4.487 4.563 -0.076 RESID 32 (S): C 171.869 171.869 173.480 -1.611 RESID 32 (S): CA 55.612 55.612 57.907 -2.295 RESID 32 (S): CB 62.147 62.147 64.439 -2.292 RESID 32 (S): H 8.949 8.949 8.255 0.694 RESID 33 (D): N 116.955 116.955 118.726 -1.771 RESID 33 (D): HA 4.680 4.680 4.798 -0.118 RESID 33 (D): C 170.979 170.979 173.386 -2.407 RESID 33 (D): CA 51.502 51.502 54.177 -2.675 RESID 33 (D): CB 41.889 41.889 43.896 -2.007 RESID 33 (D): H 7.385 7.385 7.305 0.080 RESID 34 (I): N 116.837 116.837 121.048 -4.211 RESID 34 (I): HA 5.268 5.268 4.889 0.379 RESID 34 (I): C 170.527 170.527 173.778 -3.251 RESID 34 (I): CA 56.469 56.469 60.320 -3.851 RESID 34 (I): CB 38.344 38.344 41.258 -2.914 RESID 34 (I): H 8.690 8.690 8.178 0.512 RESID 35 (F): N 121.424 121.424 124.934 -3.510 RESID 35 (F): HA 4.841 4.841 4.956 -0.115 RESID 35 (F): CA 52.947 52.947 55.452 -2.505 RESID 35 (F): CB 37.924 37.924 40.943 -3.019 RESID 35 (F): H 8.404 8.404 8.353 0.051 RESID 36 (N): N 119.667 119.667 122.648 -2.981 RESID 36 (N): HA 5.837 5.837 4.943 0.894 RESID 36 (N): CA 49.167 49.167 53.450 -4.283 RESID 36 (N): CB 37.068 37.068 38.904 -1.836 RESID 36 (N): H 8.672 8.672 8.716 -0.044 RESID 37 (V): N 115.079 115.079 116.266 -1.187 RESID 37 (V): HA 4.596 4.596 4.589 0.007 RESID 37 (V): C 171.184 171.184 173.909 -2.725 RESID 37 (V): CA 56.363 56.363 59.349 -2.986 RESID 37 (V): CB 33.592 33.592 35.231 -1.639 RESID 37 (V): H 8.621 8.621 7.724 0.897 RESID 38 (A): N 125.075 125.075 121.710 3.365 RESID 38 (A): HA 4.633 4.633 4.799 -0.166 RESID 38 (A): CA 49.472 49.472 50.869 -1.397 RESID 38 (A): CB 16.330 16.330 20.363 -4.033 RESID 38 (A): H 9.006 9.006 8.495 0.511 RESID 39 (K): N 123.664 123.664 120.668 2.996 RESID 39 (K): HA 4.102 4.102 4.719 -0.617 RESID 39 (K): CA 52.225 52.225 53.746 -1.521 RESID 39 (K): CB 30.399 30.399 33.219 -2.821 RESID 39 (K): H 8.643 8.643 7.920 0.723 RESID 40 (P): HA 4.177 4.177 4.503 -0.327 RESID 40 (P): C 175.007 175.007 176.955 -1.948 RESID 40 (P): CA 62.383 62.383 64.710 -2.327 RESID 40 (P): CB 29.300 29.300 31.798 -2.498 RESID 41 (K): N 114.666 114.666 115.117 -0.451 RESID 41 (K): HA 4.057 4.057 4.554 -0.497 RESID 41 (K): CA 55.027 55.027 56.013 -0.986 RESID 41 (K): CB 28.854 28.854 33.727 -4.873 RESID 41 (K): H 8.419 8.419 7.799 0.620 RESID 42 (N): N 115.006 115.006 119.601 -4.595 RESID 42 (N): HA 4.989 4.989 5.135 -0.146 RESID 42 (N): CA 49.233 49.233 51.162 -1.929 RESID 42 (N): CB 36.682 36.682 39.519 -2.837 RESID 42 (N): H 7.729 7.729 8.012 -0.283 RESID 43 (P): HA 4.666 4.666 4.617 0.049 RESID 43 (P): C 174.156 174.156 177.562 -3.406 RESID 43 (P): CA 62.235 62.235 64.021 -1.786 RESID 43 (P): CB 29.268 29.268 32.250 -2.982 RESID 44 (S): N 114.353 114.353 115.215 -0.862 RESID 44 (S): HA 4.394 4.394 4.329 0.065 RESID 44 (S): CA 57.157 57.157 60.097 -2.940 RESID 44 (S): CB 60.850 60.850 63.904 -3.054 RESID 44 (S): H 7.792 7.792 8.176 -0.384 RESID 45 (T): N 115.368 115.368 115.775 -0.407 RESID 45 (T): HA 4.670 4.670 4.344 0.326 RESID 45 (T): C 169.565 169.565 173.845 -4.280 RESID 45 (T): CA 57.454 57.454 61.978 -4.524 RESID 45 (T): CB 68.685 68.685 69.631 -0.946 RESID 45 (T): H 8.221 8.221 8.037 0.184 RESID 46 (N): N 117.971 117.971 124.034 -6.063 RESID 46 (N): HA 5.710 5.710 5.305 0.405 RESID 46 (N): C 172.576 172.576 175.244 -2.668 RESID 46 (N): CA 49.495 49.495 53.186 -3.691 RESID 46 (N): CB 39.429 39.429 41.048 -1.619 RESID 46 (N): H 8.367 8.367 8.590 -0.223 RESID 47 (V): N 112.298 112.298 112.599 -0.301 RESID 47 (V): HA 4.795 4.795 4.998 -0.203 RESID 47 (V): C 172.889 172.889 174.368 -1.479 RESID 47 (V): CA 57.475 57.475 59.380 -1.905 RESID 47 (V): CB 31.807 31.807 34.636 -2.829 RESID 47 (V): H 9.272 9.272 9.082 0.190 RESID 48 (S): N 115.257 115.257 113.445 1.812 RESID 48 (S): HA 5.449 5.449 5.070 0.379 RESID 48 (S): CA 55.515 55.515 56.908 -1.393 RESID 48 (S): CB 62.916 62.916 65.712 -2.796 RESID 48 (S): H 8.654 8.654 8.286 0.368 RESID 49 (V): N 125.395 125.395 119.366 6.029 RESID 49 (V): HA 4.428 4.428 4.076 0.352 RESID 49 (V): C 170.803 170.803 173.567 -2.764 RESID 49 (V): CA 58.323 58.323 61.274 -2.951 RESID 49 (V): CB 29.861 29.861 34.602 -4.741 RESID 49 (V): H 9.252 9.252 7.695 1.557 RESID 50 (V): N 126.413 126.413 124.930 1.483 RESID 50 (V): HA 4.361 4.361 4.629 -0.268 RESID 50 (V): C 172.270 172.270 174.525 -2.255 RESID 50 (V): CA 58.197 58.197 60.408 -2.211 RESID 50 (V): CB 30.261 30.261 34.924 -4.663 RESID 50 (V): H 9.011 9.011 7.847 1.164 RESID 51 (V): N 123.363 123.363 122.991 0.372 RESID 51 (V): HA 4.357 4.357 4.383 -0.026 RESID 51 (V): CA 58.109 58.109 60.893 -2.784 RESID 51 (V): CB 31.150 31.150 35.007 -3.857 RESID 51 (V): H 7.801 7.801 8.037 -0.236 RESID 52 (F): N 121.151 121.151 122.430 -1.279 RESID 52 (F): HA 4.704 4.704 4.775 -0.071 RESID 52 (F): CA 58.898 58.898 57.066 1.832 RESID 52 (F): CB 41.250 41.250 42.704 -1.454 RESID 52 (F): H 8.161 8.161 8.468 -0.307 RESID 53 (D): N 118.329 118.329 121.806 -3.477 RESID 53 (D): HA 4.746 4.746 4.546 0.200 RESID 53 (D): C 173.974 173.974 175.940 -1.966 RESID 53 (D): CA 53.111 53.111 56.392 -3.280 RESID 53 (D): CB 39.429 39.429 41.577 -2.148 RESID 53 (D): H 9.893 9.893 9.278 0.615 RESID 54 (S): N 109.050 109.050 110.370 -1.320 RESID 54 (S): HA 4.955 4.955 4.585 0.370 RESID 54 (S): CA 54.130 54.130 57.995 -3.865 RESID 54 (S): CB 64.123 64.123 65.185 -1.062 RESID 54 (S): H 7.555 7.555 7.769 -0.214 RESID 55 (T): N 118.117 118.117 114.578 3.539 RESID 55 (T): HA 3.915 3.915 4.316 -0.401 RESID 55 (T): C 173.501 173.501 175.821 -2.320 RESID 55 (T): CA 63.359 63.359 63.625 -0.266 RESID 55 (T): CB 65.638 65.638 67.981 -2.344 RESID 55 (T): H 8.995 8.995 8.560 0.435 RESID 56 (K): N 123.226 123.226 122.299 0.927 RESID 56 (K): HA 4.043 4.043 3.964 0.079 RESID 56 (K): C 175.347 175.347 177.990 -2.643 RESID 56 (K): CA 56.367 56.367 60.048 -3.681 RESID 56 (K): CB 29.485 29.485 32.279 -2.793 RESID 56 (K): H 8.161 8.161 7.520 0.641 RESID 57 (D): N 117.820 117.820 119.051 -1.231 RESID 57 (D): HA 4.365 4.365 4.609 -0.244 RESID 57 (D): CA 54.503 54.503 56.517 -2.014 RESID 57 (D): CB 38.058 38.058 41.726 -3.668 RESID 57 (D): H 7.593 7.593 7.682 -0.089 RESID 58 (V): N 120.383 120.383 118.902 1.481 RESID 58 (V): HA 2.424 2.424 3.008 -0.584 RESID 58 (V): CA 62.988 62.988 66.351 -3.363 RESID 58 (V): CB 28.487 28.487 31.594 -3.107 RESID 58 (V): H 7.281 7.281 7.957 -0.676 RESID 59 (E): N 121.261 121.261 118.957 2.304 RESID 59 (E): HA 3.914 3.914 3.956 -0.042 RESID 59 (E): CA 56.938 56.938 59.423 -2.485 RESID 59 (E): CB 26.582 26.582 29.518 -2.936 RESID 59 (E): H 7.922 7.922 7.777 0.145 RESID 60 (D): N 120.765 120.765 119.819 0.946 RESID 60 (D): HA 4.369 4.369 4.405 -0.036 RESID 60 (D): CA 54.626 54.626 56.730 -2.104 RESID 60 (D): CB 37.835 37.835 40.943 -3.108 RESID 60 (D): H 8.255 8.255 7.584 0.671 RESID 61 (A): N 123.491 123.491 121.217 2.274 RESID 61 (A): HA 4.175 4.175 3.872 0.303 RESID 61 (A): C 177.885 177.885 178.957 -1.072 RESID 61 (A): CA 52.569 52.569 54.434 -1.865 RESID 61 (A): CB 17.796 17.796 17.764 0.032 RESID 61 (A): H 7.935 7.935 8.073 -0.138 RESID 62 (H): N 118.694 118.694 117.243 1.451 RESID 62 (H): HA 4.079 4.079 4.393 -0.314 RESID 62 (H): CA 56.731 56.731 58.221 -1.490 RESID 62 (H): CB 29.333 29.333 29.180 0.153 RESID 62 (H): H 8.624 8.624 7.753 0.871 RESID 63 (S): N 114.190 114.190 114.253 -0.063 RESID 63 (S): HA 4.126 4.126 4.283 -0.157 RESID 63 (S): C 173.876 173.876 176.850 -2.974 RESID 63 (S): CA 58.749 58.749 60.747 -1.998 RESID 63 (S): CB 60.292 60.292 62.612 -2.320 RESID 63 (S): H 8.560 8.560 7.819 0.741 RESID 64 (G): N 106.617 106.617 109.220 -2.603 RESID 64 (G): CA 43.351 43.351 47.024 -3.673 RESID 64 (G): H 7.738 7.738 7.812 -0.074 RESID 65 (L): N 122.000 122.000 119.177 2.823 RESID 65 (L): HA 4.186 4.186 4.600 -0.414 RESID 65 (L): CA 53.439 53.439 53.826 -0.387 RESID 65 (L): CB 39.948 39.948 41.772 -1.824 RESID 65 (L): H 7.369 7.369 7.527 -0.158 RESID 66 (L): N 122.177 122.177 121.626 0.551 RESID 66 (L): HA 4.247 4.247 4.485 -0.238 RESID 66 (L): CA 53.191 53.191 54.706 -1.515 RESID 66 (L): CB 39.403 39.403 40.082 -0.679 RESID 66 (L): H 8.018 8.018 7.661 0.357 RESID 67 (K): N 120.859 120.859 123.348 -2.489 RESID 67 (K): HA 4.260 4.260 4.487 -0.227 RESID 67 (K): CA 54.161 54.161 56.413 -2.252 RESID 67 (K): CB 30.273 30.273 33.207 -2.934 RESID 67 (K): H 8.029 8.029 7.753 0.276 RESID 68 (G): N 108.599 108.599 115.975 -7.376 RESID 68 (G): C 171.281 171.281 174.514 -3.233 RESID 68 (G): CA 43.012 43.012 46.388 -3.376 RESID 68 (G): H 8.079 8.079 8.782 -0.703 RESID 69 (N): N 118.693 118.693 120.778 -2.085 RESID 69 (N): HA 4.769 4.769 4.973 -0.204 RESID 69 (N): C 172.672 172.672 173.277 -0.605 RESID 69 (N): CA 50.211 50.211 52.324 -2.113 RESID 69 (N): CB 36.333 36.333 41.206 -4.873 RESID 69 (N): H 8.276 8.276 8.328 -0.052 RESID 70 (S): N 116.155 116.155 113.214 2.941 RESID 70 (S): HA 4.431 4.431 4.756 -0.325 RESID 70 (S): C 172.217 172.217 174.024 -1.807 RESID 70 (S): CA 56.233 56.233 57.599 -1.366 RESID 70 (S): CB 61.116 61.116 65.611 -4.495 RESID 70 (S): H 8.280 8.280 8.208 0.072 RESID 71 (R): N 121.725 121.725 121.591 0.134 RESID 71 (R): HA 4.314 4.314 4.482 -0.168 RESID 71 (R): CA 53.637 53.637 55.691 -2.054 RESID 71 (R): CB 27.639 27.639 30.418 -2.779 RESID 71 (R): H 8.374 8.374 8.438 -0.064 RESID 72 (Q): N 120.077 120.077 117.098 2.979 RESID 72 (Q): HA 4.484 4.484 4.616 -0.132 RESID 72 (Q): C 172.511 172.511 173.901 -1.390 RESID 72 (Q): CA 52.943 52.943 54.801 -1.858 RESID 72 (Q): CB 28.004 28.004 32.746 -4.742 RESID 72 (Q): H 7.830 7.830 7.850 -0.020 RESID 73 (T): N 120.260 120.260 113.746 6.514 RESID 73 (T): HA 4.397 4.397 4.430 -0.033 RESID 73 (T): C 170.462 170.462 173.320 -2.858 RESID 73 (T): CA 59.792 59.792 60.889 -1.097 RESID 73 (T): CB 67.064 67.064 69.776 -2.712 RESID 73 (T): H 8.737 8.737 8.070 0.667 RESID 74 (V): N 123.902 123.902 119.444 4.458 RESID 74 (V): HA 5.110 5.110 4.404 0.706 RESID 74 (V): C 171.930 171.930 174.134 -2.204 RESID 74 (V): CA 57.518 57.518 61.390 -3.872 RESID 74 (V): CB 31.688 31.688 35.289 -3.602 RESID 74 (V): H 7.921 7.921 8.596 -0.675 RESID 75 (W): N 127.148 127.148 125.287 1.861 RESID 75 (W): HA 4.999 4.999 5.088 -0.089 RESID 75 (W): C 172.241 172.241 175.233 -2.992 RESID 75 (W): CA 52.870 52.870 54.629 -1.759 RESID 75 (W): CB 30.682 30.682 33.147 -2.465 RESID 75 (W): H 9.143 9.143 8.842 0.301 RESID 76 (R): N 121.619 121.619 121.042 0.577 RESID 76 (R): HA 4.750 4.750 4.692 0.058 RESID 76 (R): CA 53.132 53.132 55.846 -2.714 RESID 76 (R): CB 29.524 29.524 31.033 -1.509 RESID 76 (R): H 8.860 8.860 8.800 0.060 RESID 77 (G): N 110.567 110.567 111.928 -1.361 RESID 77 (G): C 168.772 168.772 172.524 -3.752 RESID 77 (G): CA 43.608 43.608 44.246 -0.638 RESID 77 (G): H 8.122 8.122 8.628 -0.506 RESID 78 (Y): N 116.722 116.722 119.286 -2.564 RESID 78 (Y): HA 5.562 5.562 5.558 0.004 RESID 78 (Y): CA 53.865 53.865 56.507 -2.642 RESID 78 (Y): CB 39.626 39.626 43.338 -3.712 RESID 78 (Y): H 8.867 8.867 8.966 -0.099 RESID 79 (L): N 120.628 120.628 120.517 0.111 RESID 79 (L): HA 5.577 5.577 5.221 0.356 RESID 79 (L): C 174.574 174.574 176.176 -1.602 RESID 79 (L): CA 50.530 50.530 53.836 -3.306 RESID 79 (L): CB 42.181 42.181 45.727 -3.546 RESID 79 (L): H 8.853 8.853 8.519 0.334 RESID 80 (T): N 116.583 116.583 114.844 1.739 RESID 80 (T): HA 5.573 5.573 4.688 0.885 RESID 80 (T): C 169.369 169.369 173.392 -4.023 RESID 80 (T): CA 56.194 56.194 61.076 -4.882 RESID 80 (T): CB 68.561 68.561 70.724 -2.163 RESID 80 (T): H 9.725 9.725 8.516 1.209 RESID 81 (T): N 113.045 113.045 113.502 -0.457 RESID 81 (T): HA 4.479 4.479 4.722 -0.243 RESID 81 (T): C 173.143 173.143 174.507 -1.364 RESID 81 (T): CA 58.641 58.641 61.421 -2.780 RESID 81 (T): CB 67.617 67.617 69.360 -1.743 RESID 81 (T): H 7.320 7.320 8.466 -1.146 RESID 82 (D): N 125.143 125.143 123.642 1.501 RESID 82 (D): HA 4.443 4.443 4.688 -0.245 RESID 82 (D): CA 51.987 51.987 54.600 -2.613 RESID 82 (D): CB 39.157 39.157 41.645 -2.488 RESID 82 (D): H 8.314 8.314 7.701 0.613 RESID 83 (K): N 119.224 119.224 126.656 -7.432 RESID 83 (K): HA 3.693 3.693 3.884 -0.191 RESID 83 (K): C 174.124 174.124 175.690 -1.566 RESID 83 (K): CA 52.998 52.998 56.332 -3.334 RESID 83 (K): CB 30.318 30.318 31.062 -0.744 RESID 83 (K): H 7.810 7.810 8.684 -0.874 RESID 84 (E): N 119.676 119.676 120.544 -0.868 RESID 84 (E): HA 4.130 4.130 4.368 -0.238 RESID 84 (E): C 173.418 173.418 175.170 -1.752 RESID 84 (E): CA 54.334 54.334 56.230 -1.895 RESID 84 (E): CB 27.270 27.270 31.056 -3.787 RESID 84 (E): H 8.167 8.167 8.007 0.160 RESID 85 (V): N 118.088 118.088 121.295 -3.207 RESID 85 (V): HA 4.362 4.362 4.371 -0.009 RESID 85 (V): CA 56.822 56.822 59.272 -2.450 RESID 85 (V): CB 30.761 30.761 35.065 -4.304 RESID 85 (V): H 6.917 6.917 7.752 -0.835 RESID 87 (G): N 107.536 107.536 111.557 -4.021 RESID 87 (G): C 172.179 172.179 174.045 -1.866 RESID 87 (G): CA 43.267 43.267 44.895 -1.628 RESID 87 (G): H 8.391 8.391 8.280 0.111 RESID 88 (L): N 118.801 118.801 123.521 -4.720 RESID 88 (L): HA 4.438 4.438 3.947 0.491 RESID 88 (L): CA 52.462 52.462 55.605 -3.143 RESID 88 (L): CB 40.821 40.821 41.174 -0.353 RESID 88 (L): H 7.177 7.177 7.711 -0.534 RESID 89 (V): N 121.225 121.225 125.388 -4.163 RESID 89 (V): HA 4.329 4.329 4.043 0.286 RESID 89 (V): CA 58.514 58.514 62.209 -3.695 RESID 89 (V): CB 31.884 31.884 32.075 -0.191 RESID 89 (V): H 8.753 8.753 8.446 0.307 RESID 90 (L): N 129.266 129.266 126.542 2.724 RESID 90 (L): HA 4.055 4.055 4.387 -0.332 RESID 90 (L): C 171.746 171.746 177.185 -5.439 RESID 90 (L): CA 53.465 53.465 54.859 -1.394 RESID 90 (L): CB 40.119 40.119 42.758 -2.639 RESID 90 (L): H 8.620 8.620 8.432 0.188 RESID 91 (M): N 126.101 126.101 121.440 4.661 RESID 91 (M): HA 4.816 4.816 4.507 0.309 RESID 91 (M): CA 50.407 50.407 55.157 -4.750 RESID 91 (M): CB 28.765 28.765 32.815 -4.050 RESID 91 (M): H 8.290 8.290 8.626 -0.336 RESID 92 (Q): N 122.413 122.413 120.542 1.871 RESID 92 (Q): HA 3.929 3.929 4.218 -0.289 RESID 92 (Q): C 172.421 172.421 175.230 -2.809 RESID 92 (Q): CA 55.740 55.740 58.489 -2.749 RESID 92 (Q): CB 26.456 26.456 29.018 -2.562 RESID 92 (Q): H 8.730 8.730 8.699 0.031 RESID 93 (D): N 112.856 112.856 114.782 -1.926 RESID 93 (D): HA 4.479 4.479 4.534 -0.055 RESID 93 (D): CA 51.111 51.111 53.320 -2.209 RESID 93 (D): CB 38.499 38.499 41.095 -2.596 RESID 93 (D): H 8.557 8.557 8.350 0.207 RESID 94 (L): N 117.181 117.181 121.281 -4.100 RESID 94 (L): HA 5.355 5.355 4.605 0.750 RESID 94 (L): CA 49.765 49.765 53.959 -4.194 RESID 94 (L): CB 44.663 44.663 44.126 0.537 RESID 94 (L): H 7.141 7.141 7.574 -0.433 RESID 95 (A): N 117.634 117.634 123.887 -6.253 RESID 95 (A): HA 4.536 4.536 4.564 -0.028 RESID 95 (A): C 171.930 171.930 175.036 -3.106 RESID 95 (A): CA 48.787 48.787 50.758 -1.972 RESID 95 (A): CB 20.585 20.585 21.514 -0.929 RESID 95 (A): H 8.338 8.338 7.515 0.823 RESID 96 (F): N 117.026 117.026 117.530 -0.504 RESID 96 (F): HA 5.582 5.582 5.235 0.347 RESID 96 (F): C 172.303 172.303 175.690 -3.387 RESID 96 (F): CA 54.620 54.620 56.732 -2.112 RESID 96 (F): CB 39.480 39.480 42.499 -3.019 RESID 96 (F): H 9.148 9.148 8.778 0.370 RESID 97 (L): N 125.544 125.544 120.524 5.020 RESID 97 (L): HA 5.507 5.507 4.771 0.736 RESID 97 (L): C 172.103 172.103 174.447 -2.344 RESID 97 (L): CA 50.340 50.340 55.618 -5.278 RESID 97 (L): CB 44.055 44.055 45.406 -1.351 RESID 97 (L): H 9.727 9.727 8.566 1.161 RESID 98 (S): N 119.966 119.966 119.600 0.366 RESID 98 (S): HA 5.017 5.017 5.032 -0.015 RESID 98 (S): CA 54.697 54.697 56.482 -1.785 RESID 98 (S): CB 63.504 63.504 66.001 -2.497 RESID 98 (S): H 9.377 9.377 8.231 1.146 RESID 99 (G): N 106.873 106.873 108.587 -1.714 RESID 99 (G): CA 42.725 42.725 44.949 -2.224 RESID 99 (G): H 8.611 8.611 8.077 0.534 RESID 100 (F): N 113.203 113.203 118.704 -5.501 RESID 100 (F): HA 4.573 4.573 4.611 -0.038 RESID 100 (F): CA 49.925 49.925 54.308 -4.383 RESID 100 (F): CB 34.871 34.871 37.666 -2.795 RESID 100 (F): H 6.247 6.247 6.552 -0.305 RESID 101 (P): HA 4.668 4.668 4.791 -0.123 RESID 101 (P): CA 60.482 60.482 61.502 -1.020 RESID 101 (P): CB 29.545 29.545 31.317 -1.772 RESID 102 (P): HA 4.800 4.800 4.579 0.221 RESID 102 (P): C 173.889 173.889 176.920 -3.031 RESID 102 (P): CA 61.121 61.121 64.554 -3.433 RESID 102 (P): CB 28.396 28.396 31.584 -3.188 RESID 103 (T): N 107.723 107.723 110.280 -2.557 RESID 103 (T): HA 4.032 4.032 4.171 -0.139 RESID 103 (T): CA 59.347 59.347 63.124 -3.777 RESID 103 (T): CB 65.694 65.694 68.605 -2.911 RESID 103 (T): H 7.083 7.083 8.140 -1.057 RESID 104 (F): N 120.962 120.962 121.121 -0.159 RESID 104 (F): HA 4.450 4.450 4.839 -0.389 RESID 104 (F): CA 55.302 55.302 57.754 -2.452 RESID 104 (F): CB 36.013 36.013 40.432 -4.419 RESID 104 (F): H 7.658 7.658 7.785 -0.127 RESID 105 (K): N 121.498 121.498 121.215 0.283 RESID 105 (K): HA 4.469 4.469 4.754 -0.285 RESID 105 (K): C 172.995 172.995 175.990 -2.995 RESID 105 (K): CA 53.096 53.096 55.887 -2.791 RESID 105 (K): CB 32.327 32.327 35.039 -2.712 RESID 105 (K): H 8.578 8.578 8.469 0.109 RESID 106 (E): N 116.935 116.935 119.612 -2.677 RESID 106 (E): HA 4.870 4.870 4.483 0.387 RESID 106 (E): CA 51.743 51.743 55.530 -3.787 RESID 106 (E): CB 30.364 30.364 31.786 -1.422 RESID 106 (E): H 7.630 7.630 8.262 -0.632 RESID 107 (T): N 119.621 119.621 112.970 6.651 RESID 107 (T): HA 4.079 4.079 4.082 -0.003 RESID 107 (T): CA 65.559 65.559 64.946 0.613 RESID 107 (T): CB 64.256 64.256 69.100 -4.844 RESID 107 (T): H 8.999 8.999 8.347 0.652 RESID 108 (N): N 118.158 118.158 118.250 -0.092 RESID 108 (N): HA 4.325 4.325 4.675 -0.350 RESID 108 (N): C 174.526 174.526 176.726 -2.200 RESID 108 (N): CA 53.805 53.805 54.915 -1.110 RESID 108 (N): CB 35.373 35.373 38.985 -3.612 RESID 108 (N): H 8.955 8.955 8.155 0.800 RESID 109 (Q): N 117.945 117.945 118.078 -0.133 RESID 109 (Q): HA 4.061 4.061 4.040 0.021 RESID 109 (Q): C 175.146 175.146 177.973 -2.827 RESID 109 (Q): CA 55.349 55.349 58.696 -3.347 RESID 109 (Q): CB 26.637 26.637 28.208 -1.571 RESID 109 (Q): H 7.373 7.373 8.401 -1.028 RESID 110 (L): N 117.444 117.444 116.771 0.673 RESID 110 (L): HA 3.638 3.638 4.440 -0.802 RESID 110 (L): C 174.946 174.946 178.084 -3.138 RESID 110 (L): CA 54.047 54.047 56.455 -2.408 RESID 110 (L): CB 39.059 39.059 41.058 -1.999 RESID 110 (L): H 6.911 6.911 7.866 -0.955 RESID 111 (K): N 117.394 117.394 117.537 -0.143 RESID 111 (K): HA 3.486 3.486 3.965 -0.479 RESID 111 (K): CA 57.653 57.653 59.295 -1.642 RESID 111 (K): CB 30.445 30.445 32.133 -1.688 RESID 111 (K): H 8.114 8.114 7.913 0.201 RESID 112 (T): N 107.342 107.342 108.969 -1.627 RESID 112 (T): HA 4.087 4.087 4.512 -0.425 RESID 112 (T): C 172.243 172.243 175.275 -3.032 RESID 112 (T): CA 61.479 61.479 62.614 -1.135 RESID 112 (T): CB 66.694 66.694 69.451 -2.756 RESID 112 (T): H 7.261 7.261 7.481 -0.220 RESID 113 (K): N 118.725 118.725 123.043 -4.318 RESID 113 (K): HA 4.470 4.470 4.386 0.084 RESID 113 (K): C 173.361 173.361 176.080 -2.719 RESID 113 (K): CA 51.574 51.574 55.590 -4.016 RESID 113 (K): CB 30.634 30.634 32.255 -1.621 RESID 113 (K): H 7.190 7.190 7.578 -0.388 RESID 114 (L): N 119.469 119.469 120.596 -1.127 RESID 114 (L): HA 4.140 4.140 4.342 -0.202 RESID 114 (L): CA 50.674 50.674 53.848 -3.174 RESID 114 (L): CB 39.043 39.043 41.426 -2.383 RESID 114 (L): H 7.116 7.116 7.433 -0.317 RESID 115 (P): HA 4.572 4.572 4.367 0.205 RESID 115 (P): C 175.325 175.325 177.988 -2.663 RESID 115 (P): CA 60.048 60.048 63.705 -3.657 RESID 115 (P): CB 29.583 29.583 32.177 -2.594 RESID 116 (E): N 125.753 125.753 117.653 8.100 RESID 116 (E): HA 4.115 4.115 3.822 0.293 RESID 116 (E): CA 56.958 56.958 59.234 -2.276 RESID 116 (E): CB 26.981 26.981 27.815 -0.834 RESID 116 (E): H 9.130 9.130 8.346 0.784 RESID 117 (N): N 115.318 115.318 118.535 -3.217 RESID 117 (N): HA 4.375 4.375 4.444 -0.069 RESID 117 (N): C 172.675 172.675 175.968 -3.293 RESID 117 (N): CA 52.663 52.663 55.130 -2.467 RESID 117 (N): CB 34.637 34.637 38.629 -3.992 RESID 117 (N): H 8.767 8.767 8.281 0.486 RESID 118 (L): N 117.316 117.316 118.195 -0.879 RESID 118 (L): HA 4.347 4.347 4.707 -0.360 RESID 118 (L): CA 53.577 53.577 54.304 -0.727 RESID 118 (L): CB 41.273 41.273 42.379 -1.106 RESID 118 (L): H 7.445 7.445 7.713 -0.268 RESID 119 (S): N 113.505 113.505 113.368 0.137 RESID 119 (S): HA 3.871 3.871 4.613 -0.742 RESID 119 (S): C 172.947 172.947 174.304 -1.357 RESID 119 (S): CA 58.516 58.516 57.939 0.577 RESID 119 (S): CB 60.179 60.179 63.998 -3.819 RESID 119 (S): H 8.545 8.545 8.036 0.509 RESID 120 (S): N 111.486 111.486 117.502 -6.016 RESID 120 (S): HA 4.345 4.345 4.269 0.076 RESID 120 (S): CA 57.020 57.020 60.996 -3.976 RESID 120 (S): CB 60.870 60.870 63.113 -2.243 RESID 120 (S): H 7.889 7.889 8.399 -0.510 RESID 121 (K): N 118.294 118.294 119.578 -1.284 RESID 121 (K): HA 4.615 4.615 4.451 0.164 RESID 121 (K): C 173.510 173.510 174.133 -0.623 RESID 121 (K): CA 54.200 54.200 56.233 -2.033 RESID 121 (K): CB 33.891 33.891 32.806 1.085 RESID 121 (K): H 7.632 7.632 8.164 -0.532 RESID 122 (V): N 110.300 110.300 115.085 -4.785 RESID 122 (V): HA 5.213 5.213 5.415 -0.202 RESID 122 (V): CA 55.452 55.452 58.876 -3.424 RESID 122 (V): CB 33.601 33.601 34.350 -0.749 RESID 122 (V): H 7.308 7.308 7.614 -0.306 RESID 123 (K): N 119.285 119.285 119.036 0.249 RESID 123 (K): HA 4.556 4.556 4.546 0.010 RESID 123 (K): C 173.165 173.165 173.953 -0.788 RESID 123 (K): CA 51.695 51.695 55.189 -3.494 RESID 123 (K): CB 32.894 32.894 37.016 -4.122 RESID 123 (K): H 8.740 8.740 7.955 0.785 RESID 124 (L): N 126.921 126.921 123.071 3.850 RESID 124 (L): HA 4.127 4.127 4.305 -0.178 RESID 124 (L): C 172.462 172.462 176.192 -3.730 RESID 124 (L): CA 52.549 52.549 55.228 -2.679 RESID 124 (L): CB 39.328 39.328 41.771 -2.443 RESID 124 (L): H 9.050 9.050 8.453 0.598 RESID 125 (L): N 126.099 126.099 120.947 5.152 RESID 125 (L): HA 4.317 4.317 4.687 -0.370 RESID 125 (L): C 173.981 173.981 176.108 -2.127 RESID 125 (L): CA 53.464 53.464 54.549 -1.085 RESID 125 (L): CB 39.649 39.649 42.283 -2.634 RESID 125 (L): H 8.681 8.681 8.569 0.112 RESID 126 (Q): N 113.030 113.030 118.860 -5.830 RESID 126 (Q): HA 4.371 4.371 4.482 -0.111 RESID 126 (Q): CA 52.134 52.134 54.887 -2.753 RESID 126 (Q): CB 31.027 31.027 30.601 0.426 RESID 126 (Q): H 7.044 7.044 7.911 -0.867 RESID 127 (L): N 126.206 126.206 124.121 2.085 RESID 127 (L): HA 4.475 4.475 4.180 0.295 RESID 127 (L): CA 52.003 52.003 54.086 -2.083 RESID 127 (L): CB 42.676 42.676 42.727 -0.051 RESID 127 (L): H 8.423 8.423 8.011 0.412 RESID 128 (Y): N 127.886 127.886 119.947 7.939 RESID 128 (Y): HA 4.921 4.921 4.514 0.407 RESID 128 (Y): CA 54.184 54.184 57.640 -3.456 RESID 128 (Y): CB 34.272 34.272 38.671 -4.399 RESID 128 (Y): H 9.060 9.060 7.443 1.617 RESID 129 (S): N 120.191 120.191 117.652 2.539 RESID 129 (S): HA 4.039 4.039 4.600 -0.561 RESID 129 (S): CA 52.327 52.327 57.600 -5.273 RESID 129 (S): CB 60.236 60.236 62.307 -2.071 RESID 129 (S): H 8.673 8.673 8.735 -0.062 RESID 130 (E): N 121.619 121.619 124.843 -3.224 RESID 130 (E): HA 4.197 4.197 4.035 0.162 RESID 130 (E): C 174.506 174.506 175.365 -0.859 RESID 130 (E): CA 56.326 56.326 57.718 -1.392 RESID 130 (E): CB 26.352 26.352 29.146 -2.794 RESID 130 (E): H 9.215 9.215 9.205 0.010 RESID 131 (A): N 119.654 119.654 121.447 -1.793 RESID 131 (A): HA 4.445 4.445 4.292 0.153 RESID 131 (A): C 173.627 173.627 176.712 -3.085 RESID 131 (A): CA 48.899 48.899 52.330 -3.431 RESID 131 (A): CB 17.914 17.914 19.443 -1.529 RESID 131 (A): H 7.482 7.482 7.399 0.083 RESID 132 (S): N 112.146 112.146 113.907 -1.761 RESID 132 (S): HA 3.798 3.798 4.257 -0.459 RESID 132 (S): C 170.185 170.185 172.646 -2.461 RESID 132 (S): CA 56.274 56.274 57.883 -1.609 RESID 132 (S): CB 58.940 58.940 63.408 -4.468 RESID 132 (S): H 7.971 7.971 8.245 -0.274 RESID 133 (V): N 113.757 113.757 119.739 -5.982 RESID 133 (V): HA 5.276 5.276 4.935 0.341 RESID 133 (V): C 171.163 171.163 173.889 -2.726 RESID 133 (V): CA 56.800 56.800 61.488 -4.688 RESID 133 (V): CB 34.311 34.311 35.408 -1.097 RESID 133 (V): H 7.553 7.553 7.567 -0.014 RESID 134 (A): N 125.522 125.522 128.015 -2.493 RESID 134 (A): HA 5.484 5.484 5.032 0.452 RESID 134 (A): CA 47.415 47.415 50.211 -2.796 RESID 134 (A): CB 20.194 20.194 22.391 -2.197 RESID 134 (A): H 9.717 9.717 8.763 0.954 RESID 135 (L): N 124.257 124.257 119.617 4.640 RESID 135 (L): HA 4.671 4.671 5.044 -0.373 RESID 135 (L): CA 63.200 63.200 53.700 9.500 RESID 135 (L): CB 42.726 42.726 42.970 -0.244 RESID 135 (L): H 8.939 8.939 8.305 0.634 RESID 136 (L): N 125.422 125.422 118.257 7.165 RESID 136 (L): HA 4.979 4.979 4.861 0.118 RESID 136 (L): C 171.568 171.568 174.686 -3.118 RESID 136 (L): CA 49.953 49.953 53.225 -3.272 RESID 136 (L): CB 42.798 42.798 46.832 -4.034 RESID 136 (L): H 9.236 9.236 7.976 1.260 RESID 137 (K): N 120.142 120.142 121.195 -1.053 RESID 137 (K): HA 5.012 5.012 4.922 0.090 RESID 137 (K): CA 51.398 51.398 54.411 -3.013 RESID 137 (K): CB 33.145 33.145 34.811 -1.666 RESID 137 (K): H 8.807 8.807 8.068 0.739 RESID 138 (L): N 128.557 128.557 124.652 3.905 RESID 138 (L): HA 4.273 4.273 4.744 -0.471 RESID 138 (L): C 173.512 173.512 175.514 -2.002 RESID 138 (L): CA 52.289 52.289 53.901 -1.612 RESID 138 (L): CB 39.208 39.208 41.595 -2.387 RESID 138 (L): H 8.717 8.717 8.464 0.253 RESID 139 (N): N 122.417 122.417 121.905 0.512 RESID 139 (N): HA 4.332 4.332 4.536 -0.204 RESID 139 (N): C 173.325 173.325 175.096 -1.771 RESID 139 (N): CA 52.778 52.778 54.656 -1.878 RESID 139 (N): CB 34.957 34.957 39.166 -4.209 RESID 139 (N): H 8.156 8.156 8.357 -0.201 RESID 140 (N): N 117.053 117.053 116.184 0.869 RESID 140 (N): HA 5.035 5.035 5.150 -0.115 RESID 140 (N): CA 47.711 47.711 50.200 -2.489 RESID 140 (N): CB 37.855 37.855 39.290 -1.435 RESID 140 (N): H 9.065 9.065 7.921 1.144 RESID 141 (P): HA 4.204 4.204 4.439 -0.235 RESID 141 (P): CA 62.720 62.720 64.210 -1.490 RESID 141 (P): CB 28.283 28.283 32.040 -3.757 RESID 142 (K): N 116.432 116.432 119.241 -2.809 RESID 142 (K): HA 4.207 4.207 4.173 0.034 RESID 142 (K): C 175.296 175.296 177.568 -2.272 RESID 142 (K): CA 55.710 55.710 58.451 -2.741 RESID 142 (K): CB 29.504 29.504 32.197 -2.692 RESID 142 (K): H 8.096 8.096 8.251 -0.155 RESID 143 (D): N 118.624 118.624 116.848 1.776 RESID 143 (D): HA 4.578 4.578 4.691 -0.113 RESID 143 (D): CA 53.559 53.559 54.114 -0.555 RESID 143 (D): CB 38.271 38.271 41.116 -2.845 RESID 143 (D): H 8.263 8.263 7.826 0.437 RESID 144 (F): N 120.181 120.181 122.750 -2.569 RESID 144 (F): HA 3.794 3.794 4.164 -0.370 RESID 144 (F): CA 60.081 60.081 61.443 -1.362 RESID 144 (F): CB 36.538 36.538 39.127 -2.589 RESID 144 (F): H 7.802 7.802 7.711 0.091 RESID 145 (Q): N 116.568 116.568 117.266 -0.698 RESID 145 (Q): HA 3.996 3.996 3.581 0.415 RESID 145 (Q): C 175.416 175.416 177.884 -2.468 RESID 145 (Q): CA 56.261 56.261 59.249 -2.988 RESID 145 (Q): CB 25.574 25.574 28.571 -2.997 RESID 145 (Q): H 8.160 8.160 8.374 -0.214 RESID 146 (E): N 118.425 118.425 119.112 -0.687 RESID 146 (E): HA 4.079 4.079 4.069 0.010 RESID 146 (E): C 176.044 176.044 179.293 -3.249 RESID 146 (E): CA 55.748 55.748 58.434 -2.686 RESID 146 (E): CB 27.020 27.020 29.008 -1.988 RESID 146 (E): H 7.687 7.687 7.303 0.384 RESID 147 (L): N 119.274 119.274 122.366 -3.092 RESID 147 (L): HA 3.974 3.974 3.978 -0.004 RESID 147 (L): CA 54.492 54.492 57.931 -3.439 RESID 147 (L): CB 39.483 39.483 41.326 -1.843 RESID 147 (L): H 7.906 7.906 8.526 -0.620 RESID 148 (N): N 115.796 115.796 117.061 -1.265 RESID 148 (N): HA 4.416 4.416 4.327 0.089 RESID 148 (N): CA 51.937 51.937 55.730 -3.792 RESID 148 (N): CB 37.015 37.015 38.233 -1.218 RESID 148 (N): H 7.831 7.831 8.408 -0.577 RESID 149 (K): N 118.676 118.676 116.913 1.763 RESID 149 (K): HA 4.213 4.213 4.348 -0.135 RESID 149 (K): CA 54.505 54.505 56.066 -1.561 RESID 149 (K): CB 30.369 30.369 33.192 -2.823 RESID 149 (K): H 7.563 7.563 7.520 0.043 RESID 150 (Q): N 119.042 119.042 119.610 -0.568 RESID 150 (Q): HA 4.244 4.244 4.169 0.075 RESID 150 (Q): CA 53.800 53.800 56.697 -2.897 RESID 150 (Q): CB 26.378 26.378 29.389 -3.011 RESID 150 (Q): H 7.916 7.916 7.527 0.389 RESID 151 (T): N 113.584 113.584 109.764 3.820 RESID 151 (T): HA 4.249 4.249 4.558 -0.309 RESID 151 (T): CA 60.157 60.157 62.075 -1.918 RESID 151 (T): CB 66.718 66.718 69.359 -2.641 RESID 151 (T): H 8.035 8.035 8.370 -0.335 RESID 152 (K): N 121.773 121.773 120.684 1.089 RESID 152 (K): HA 4.262 4.262 4.543 -0.281 RESID 152 (K): C 174.612 174.612 175.125 -0.513 RESID 152 (K): CA 54.295 54.295 56.339 -2.044 RESID 152 (K): CB 30.028 30.028 33.159 -3.131 RESID 152 (K): H 8.072 8.072 8.274 -0.202 RESID 153 (K): N 119.573 119.573 118.590 0.983 RESID 153 (K): HA 4.217 4.217 4.485 -0.268 RESID 153 (K): C 173.729 173.729 174.525 -0.796 RESID 153 (K): CA 54.498 54.498 55.754 -1.256 RESID 153 (K): CB 29.906 29.906 33.697 -3.791 RESID 153 (K): H 8.035 8.035 7.682 0.353 RESID 154 (N): N 116.954 116.954 119.805 -2.851 RESID 154 (N): HA 4.769 4.769 4.901 -0.132 RESID 154 (N): CA 51.500 51.500 52.804 -1.304 RESID 154 (N): CB 36.417 36.417 40.064 -3.647 RESID 154 (N): H 8.115 8.115 8.420 -0.305 RESID 155 (M): N 121.588 121.588 120.034 1.554 RESID 155 (M): HA 4.728 4.728 4.835 -0.107 RESID 155 (M): C 171.622 171.622 174.726 -3.104 RESID 155 (M): CA 52.041 52.041 55.112 -3.071 RESID 155 (M): CB 31.515 31.515 36.415 -4.900 RESID 155 (M): H 8.247 8.247 8.546 -0.298 RESID 156 (T): N 112.525 112.525 113.091 -0.566 RESID 156 (T): HA 5.246 5.246 5.041 0.205 RESID 156 (T): C 171.869 171.869 172.732 -0.863 RESID 156 (T): CA 57.090 57.090 60.877 -3.787 RESID 156 (T): CB 70.166 70.166 72.102 -1.936 RESID 156 (T): H 7.868 7.868 8.441 -0.573 RESID 157 (I): N 118.302 118.302 120.067 -1.765 RESID 157 (I): HA 4.239 4.239 4.406 -0.167 RESID 157 (I): C 172.628 172.628 175.243 -2.615 RESID 157 (I): CA 59.052 59.052 60.858 -1.806 RESID 157 (I): CB 39.243 39.243 41.103 -1.860 RESID 157 (I): H 8.386 8.386 8.620 -0.234 RESID 158 (D): N 128.218 128.218 127.412 0.806 RESID 158 (D): HA 4.337 4.337 4.418 -0.081 RESID 158 (D): C 173.321 173.321 176.203 -2.882 RESID 158 (D): CA 52.762 52.762 56.236 -3.474 RESID 158 (D): CB 37.115 37.115 40.275 -3.160 RESID 158 (D): H 9.300 9.300 9.018 0.282 RESID 159 (G): N 102.560 102.560 102.159 0.401 RESID 159 (G): CA 42.883 42.883 44.812 -1.929 RESID 159 (G): H 8.469 8.469 7.943 0.526 RESID 160 (K): N 121.770 121.770 123.645 -1.875 RESID 160 (K): HA 4.566 4.566 4.584 -0.018 RESID 160 (K): C 172.868 172.868 175.728 -2.860 RESID 160 (K): CA 52.688 52.688 54.612 -1.924 RESID 160 (K): CB 30.130 30.130 33.217 -3.087 RESID 160 (K): H 8.034 8.034 8.060 -0.026 RESID 161 (E): N 123.150 123.150 123.970 -0.820 RESID 161 (E): HA 4.266 4.266 4.872 -0.606 RESID 161 (E): C 173.610 173.610 176.153 -2.543 RESID 161 (E): CA 54.388 54.388 56.214 -1.826 RESID 161 (E): CB 28.018 28.018 30.758 -2.740 RESID 161 (E): H 8.551 8.551 8.617 -0.066 RESID 162 (L): N 123.255 123.255 120.372 2.883 RESID 162 (L): HA 4.939 4.939 4.778 0.161 RESID 162 (L): C 173.609 173.609 176.101 -2.492 RESID 162 (L): CA 50.918 50.918 54.384 -3.466 RESID 162 (L): CB 41.030 41.030 46.014 -4.984 RESID 162 (L): H 8.332 8.332 7.877 0.455 RESID 163 (T): N 115.587 115.587 115.074 0.513 RESID 163 (T): HA 4.536 4.536 4.692 -0.156 RESID 163 (T): C 170.428 170.428 172.827 -2.399 RESID 163 (T): CA 59.334 59.334 61.486 -2.151 RESID 163 (T): CB 68.883 68.883 71.484 -2.601 RESID 163 (T): H 8.541 8.541 8.147 0.394 RESID 164 (I): N 127.058 127.058 122.274 4.784 RESID 164 (I): HA 5.164 5.164 4.506 0.658 RESID 164 (I): CA 56.814 56.814 59.520 -2.706 RESID 164 (I): CB 37.130 37.130 39.965 -2.835 RESID 164 (I): H 8.871 8.871 8.505 0.366 RESID 165 (S): N 122.727 122.727 124.185 -1.458 RESID 165 (S): HA 5.305 5.305 4.788 0.517 RESID 165 (S): CA 53.505 53.505 55.731 -2.226 RESID 165 (S): CB 61.937 61.937 62.966 -1.029 RESID 165 (S): H 9.327 9.327 8.586 0.741 RESID 166 (P): HA 4.320 4.320 4.428 -0.108 RESID 166 (P): C 170.973 170.973 175.098 -4.125 RESID 166 (P): CA 60.363 60.363 62.492 -2.129 RESID 166 (P): CB 29.866 29.866 32.339 -2.473 RESID 167 (A): N 120.909 120.909 121.107 -0.198 RESID 167 (A): HA 4.809 4.809 4.853 -0.044 RESID 167 (A): CA 47.629 47.629 51.342 -3.713 RESID 167 (A): CB 20.021 20.021 22.872 -2.851 RESID 167 (A): H 8.258 8.258 7.616 0.642 RESID 168 (Y): N 117.928 117.928 119.023 -1.095 RESID 168 (Y): HA 5.123 5.123 5.034 0.089 RESID 168 (Y): C 171.450 171.450 173.880 -2.430 RESID 168 (Y): CA 53.412 53.412 56.772 -3.360 RESID 168 (Y): CB 40.023 40.023 43.019 -2.996 RESID 168 (Y): H 8.300 8.300 8.042 0.258 RESID 169 (L): N 123.466 123.466 122.510 0.956 RESID 169 (L): HA 5.030 5.030 4.638 0.392 RESID 169 (L): C 172.024 172.024 174.429 -2.405 RESID 169 (L): CA 51.286 51.286 53.920 -2.634 RESID 169 (L): CB 42.944 42.944 43.566 -0.622 RESID 169 (L): H 9.295 9.295 8.746 0.549 RESID 170 (L): N 126.697 126.697 125.311 1.386 RESID 170 (L): HA 4.618 4.618 4.571 0.047 RESID 170 (L): CA 50.887 50.887 53.754 -2.867 RESID 170 (L): CB 42.678 42.678 44.444 -1.766 RESID 170 (L): H 8.660 8.660 8.638 0.022 RESID 171 (W): N 124.921 124.921 119.796 5.125 RESID 171 (W): HA 5.088 5.088 5.179 -0.091 RESID 171 (W): C 172.381 172.381 175.492 -3.111 RESID 171 (W): CA 54.029 54.029 53.365 0.664 RESID 171 (W): CB 28.203 28.203 29.568 -1.365 RESID 171 (W): H 8.373 8.373 8.582 -0.209 N HA C CA CB H RESID 6 (L): -4.619 0.055 -4.152 -2.594 1.788 -0.229 RESID 7 (V): -1.323 0.707 -1.887 -3.631 -2.017 0.539 RESID 8 (L): 5.345 1.041 -2.565 -2.717 -4.352 0.894 RESID 9 (D): 2.087 0.008 ----- -3.766 0.410 0.043 RESID 10 (P): ----- 0.647 -2.629 -1.690 -0.330 ----- RESID 11 (A): -3.277 -0.392 0.277 -2.784 -2.780 -0.695 RESID 12 (L): -4.164 -0.450 ----- -1.851 -3.379 0.165 RESID 13 (P): ----- -0.191 ----- -1.814 -2.606 ----- RESID 14 (A): 0.662 -0.259 -2.087 -1.478 -0.911 -0.020 RESID 15 (N): -6.183 -0.332 -3.061 -2.176 -5.220 -0.131 RESID 16 (I): -1.237 0.115 ----- -4.292 -3.176 -0.179 RESID 17 (T): 5.894 0.178 -2.400 -2.782 -1.853 0.788 RESID 18 (L): -0.959 -0.060 -0.695 -2.143 -2.299 0.157 RESID 19 (K): -1.359 -0.066 ----- -2.610 -2.699 0.140 RESID 20 (D): -2.964 0.048 -3.616 -2.912 -1.200 -0.295 RESID 21 (L): -2.240 -0.027 ----- -2.810 -1.953 -0.313 RESID 23 (S): -3.299 -0.099 ----- -2.738 -3.047 -0.276 RESID 24 (L): 2.940 -0.214 ----- -1.838 -2.454 -0.311 RESID 25 (Y): -1.914 -0.319 ----- -3.290 -1.287 0.160 RESID 26 (P): ----- 0.198 -2.326 -2.644 -2.746 ----- RESID 27 (S): -2.333 0.140 ----- -3.466 -2.636 0.249 RESID 28 (F): 4.965 0.082 ----- -3.619 -6.350 0.752 RESID 29 (H): -2.462 -0.102 -3.279 -2.835 -2.608 -0.537 RESID 30 (S): 1.700 0.416 -2.760 -3.393 -2.934 1.006 RESID 31 (A): 1.012 -0.228 ----- -1.438 -2.537 0.445 RESID 32 (S): -1.007 -0.076 -1.611 -2.295 -2.292 0.694 RESID 33 (D): -1.771 -0.118 -2.407 -2.675 -2.007 0.080 RESID 34 (I): -4.211 0.379 -3.251 -3.851 -2.914 0.512 RESID 35 (F): -3.510 -0.115 ----- -2.505 -3.019 0.051 RESID 36 (N): -2.981 0.894 ----- -4.283 -1.836 -0.044 RESID 37 (V): -1.187 0.007 -2.725 -2.986 -1.639 0.897 RESID 38 (A): 3.365 -0.166 ----- -1.397 -4.033 0.511 RESID 39 (K): 2.996 -0.617 ----- -1.521 -2.821 0.723 RESID 40 (P): ----- -0.327 -1.948 -2.327 -2.498 ----- RESID 41 (K): -0.451 -0.497 ----- -0.986 -4.873 0.620 RESID 42 (N): -4.595 -0.146 ----- -1.929 -2.837 -0.283 RESID 43 (P): ----- 0.049 -3.406 -1.786 -2.982 ----- RESID 44 (S): -0.862 0.065 ----- -2.940 -3.054 -0.384 RESID 45 (T): -0.407 0.326 -4.280 -4.524 -0.946 0.184 RESID 46 (N): -6.063 0.405 -2.668 -3.691 -1.619 -0.223 RESID 47 (V): -0.301 -0.203 -1.479 -1.905 -2.829 0.190 RESID 48 (S): 1.812 0.379 ----- -1.393 -2.796 0.368 RESID 49 (V): 6.029 0.352 -2.764 -2.951 -4.741 1.557 RESID 50 (V): 1.483 -0.268 -2.255 -2.211 -4.663 1.164 RESID 51 (V): 0.372 -0.026 ----- -2.784 -3.857 -0.236 RESID 52 (F): -1.279 -0.071 ----- 1.832 -1.454 -0.307 RESID 53 (D): -3.477 0.200 -1.966 -3.280 -2.148 0.615 RESID 54 (S): -1.320 0.370 ----- -3.865 -1.062 -0.214 RESID 55 (T): 3.539 -0.401 -2.320 -0.266 -2.344 0.435 RESID 56 (K): 0.927 0.079 -2.643 -3.681 -2.793 0.641 RESID 57 (D): -1.231 -0.244 ----- -2.014 -3.668 -0.089 RESID 58 (V): 1.481 -0.584 ----- -3.363 -3.107 -0.676 RESID 59 (E): 2.304 -0.042 ----- -2.485 -2.936 0.145 RESID 60 (D): 0.946 -0.036 ----- -2.104 -3.108 0.671 RESID 61 (A): 2.274 0.303 -1.072 -1.865 0.032 -0.138 RESID 62 (H): 1.451 -0.314 ----- -1.490 0.153 0.871 RESID 63 (S): -0.063 -0.157 -2.974 -1.998 -2.320 0.741 RESID 64 (G): -2.603 ----- ----- -3.673 ----- -0.074 RESID 65 (L): 2.823 -0.414 ----- -0.387 -1.824 -0.158 RESID 66 (L): 0.551 -0.238 ----- -1.515 -0.679 0.357 RESID 67 (K): -2.489 -0.227 ----- -2.252 -2.934 0.276 RESID 68 (G): -7.376 ----- -3.233 -3.376 ----- -0.703 RESID 69 (N): -2.085 -0.204 -0.605 -2.113 -4.873 -0.052 RESID 70 (S): 2.941 -0.325 -1.807 -1.366 -4.495 0.072 RESID 71 (R): 0.134 -0.168 ----- -2.054 -2.779 -0.064 RESID 72 (Q): 2.979 -0.132 -1.390 -1.858 -4.742 -0.020 RESID 73 (T): 6.514 -0.033 -2.858 -1.097 -2.712 0.667 RESID 74 (V): 4.458 0.706 -2.204 -3.872 -3.602 -0.675 RESID 75 (W): 1.861 -0.089 -2.992 -1.759 -2.465 0.301 RESID 76 (R): 0.577 0.058 ----- -2.714 -1.509 0.060 RESID 77 (G): -1.361 ----- -3.752 -0.638 ----- -0.506 RESID 78 (Y): -2.564 0.004 ----- -2.642 -3.712 -0.099 RESID 79 (L): 0.111 0.356 -1.602 -3.306 -3.546 0.334 RESID 80 (T): 1.739 0.885 -4.023 -4.882 -2.163 1.209 RESID 81 (T): -0.457 -0.243 -1.364 -2.780 -1.743 -1.146 RESID 82 (D): 1.501 -0.245 ----- -2.613 -2.488 0.613 RESID 83 (K): -7.432 -0.191 -1.566 -3.334 -0.744 -0.874 RESID 84 (E): -0.868 -0.238 -1.752 -1.895 -3.787 0.160 RESID 85 (V): -3.207 -0.009 ----- -2.450 -4.304 -0.835 RESID 87 (G): -4.021 ----- -1.866 -1.628 ----- 0.111 RESID 88 (L): -4.720 0.491 ----- -3.143 -0.353 -0.534 RESID 89 (V): -4.163 0.286 ----- -3.695 -0.191 0.307 RESID 90 (L): 2.724 -0.332 -5.439 -1.394 -2.639 0.188 RESID 91 (M): 4.661 0.309 ----- -4.750 -4.050 -0.336 RESID 92 (Q): 1.871 -0.289 -2.809 -2.749 -2.562 0.031 RESID 93 (D): -1.926 -0.055 ----- -2.209 -2.596 0.207 RESID 94 (L): -4.100 0.750 ----- -4.194 0.537 -0.433 RESID 95 (A): -6.253 -0.028 -3.106 -1.972 -0.929 0.823 RESID 96 (F): -0.504 0.347 -3.387 -2.112 -3.019 0.370 RESID 97 (L): 5.020 0.736 -2.344 -5.278 -1.351 1.161 RESID 98 (S): 0.366 -0.015 ----- -1.785 -2.497 1.146 RESID 99 (G): -1.714 ----- ----- -2.224 ----- 0.534 RESID 100 (F): -5.501 -0.038 ----- -4.383 -2.795 -0.305 RESID 101 (P): ----- -0.123 ----- -1.020 -1.772 ----- RESID 102 (P): ----- 0.221 -3.031 -3.433 -3.188 ----- RESID 103 (T): -2.557 -0.139 ----- -3.777 -2.911 -1.057 RESID 104 (F): -0.159 -0.389 ----- -2.452 -4.419 -0.127 RESID 105 (K): 0.283 -0.285 -2.995 -2.791 -2.712 0.109 RESID 106 (E): -2.677 0.387 ----- -3.787 -1.422 -0.632 RESID 107 (T): 6.651 -0.003 ----- 0.613 -4.844 0.652 RESID 108 (N): -0.092 -0.350 -2.200 -1.110 -3.612 0.800 RESID 109 (Q): -0.133 0.021 -2.827 -3.347 -1.571 -1.028 RESID 110 (L): 0.673 -0.802 -3.138 -2.408 -1.999 -0.955 RESID 111 (K): -0.143 -0.479 ----- -1.642 -1.688 0.201 RESID 112 (T): -1.627 -0.425 -3.032 -1.135 -2.756 -0.220 RESID 113 (K): -4.318 0.084 -2.719 -4.016 -1.621 -0.388 RESID 114 (L): -1.127 -0.202 ----- -3.174 -2.383 -0.317 RESID 115 (P): ----- 0.205 -2.663 -3.657 -2.594 ----- RESID 116 (E): 8.100 0.293 ----- -2.276 -0.834 0.784 RESID 117 (N): -3.217 -0.069 -3.293 -2.467 -3.992 0.486 RESID 118 (L): -0.879 -0.360 ----- -0.727 -1.106 -0.268 RESID 119 (S): 0.137 -0.742 -1.357 0.577 -3.819 0.509 RESID 120 (S): -6.016 0.076 ----- -3.976 -2.243 -0.510 RESID 121 (K): -1.284 0.164 -0.623 -2.033 1.085 -0.532 RESID 122 (V): -4.785 -0.202 ----- -3.424 -0.749 -0.306 RESID 123 (K): 0.249 0.010 -0.788 -3.494 -4.122 0.785 RESID 124 (L): 3.850 -0.178 -3.730 -2.679 -2.443 0.598 RESID 125 (L): 5.152 -0.370 -2.127 -1.085 -2.634 0.112 RESID 126 (Q): -5.830 -0.111 ----- -2.753 0.426 -0.867 RESID 127 (L): 2.085 0.295 ----- -2.083 -0.051 0.412 RESID 128 (Y): 7.939 0.407 ----- -3.456 -4.399 1.617 RESID 129 (S): 2.539 -0.561 ----- -5.273 -2.071 -0.062 RESID 130 (E): -3.224 0.162 -0.859 -1.392 -2.794 0.010 RESID 131 (A): -1.793 0.153 -3.085 -3.431 -1.529 0.083 RESID 132 (S): -1.761 -0.459 -2.461 -1.609 -4.468 -0.274 RESID 133 (V): -5.982 0.341 -2.726 -4.688 -1.097 -0.014 RESID 134 (A): -2.493 0.452 ----- -2.796 -2.197 0.954 RESID 135 (L): 4.640 -0.373 ----- 9.500 -0.244 0.634 RESID 136 (L): 7.165 0.118 -3.118 -3.272 -4.034 1.260 RESID 137 (K): -1.053 0.090 ----- -3.013 -1.666 0.739 RESID 138 (L): 3.905 -0.471 -2.002 -1.612 -2.387 0.253 RESID 139 (N): 0.512 -0.204 -1.771 -1.878 -4.209 -0.201 RESID 140 (N): 0.869 -0.115 ----- -2.489 -1.435 1.144 RESID 141 (P): ----- -0.235 ----- -1.490 -3.757 ----- RESID 142 (K): -2.809 0.034 -2.272 -2.741 -2.692 -0.155 RESID 143 (D): 1.776 -0.113 ----- -0.555 -2.845 0.437 RESID 144 (F): -2.569 -0.370 ----- -1.362 -2.589 0.091 RESID 145 (Q): -0.698 0.415 -2.468 -2.988 -2.997 -0.214 RESID 146 (E): -0.687 0.010 -3.249 -2.686 -1.988 0.384 RESID 147 (L): -3.092 -0.004 ----- -3.439 -1.843 -0.620 RESID 148 (N): -1.265 0.089 ----- -3.792 -1.218 -0.577 RESID 149 (K): 1.763 -0.135 ----- -1.561 -2.823 0.043 RESID 150 (Q): -0.568 0.075 ----- -2.897 -3.011 0.389 RESID 151 (T): 3.820 -0.309 ----- -1.918 -2.641 -0.335 RESID 152 (K): 1.089 -0.281 -0.513 -2.044 -3.131 -0.202 RESID 153 (K): 0.983 -0.268 -0.796 -1.256 -3.791 0.353 RESID 154 (N): -2.851 -0.132 ----- -1.304 -3.647 -0.305 RESID 155 (M): 1.554 -0.107 -3.104 -3.071 -4.900 -0.298 RESID 156 (T): -0.566 0.205 -0.863 -3.787 -1.936 -0.573 RESID 157 (I): -1.765 -0.167 -2.615 -1.806 -1.860 -0.234 RESID 158 (D): 0.806 -0.081 -2.882 -3.474 -3.160 0.282 RESID 159 (G): 0.401 ----- ----- -1.929 ----- 0.526 RESID 160 (K): -1.875 -0.018 -2.860 -1.924 -3.087 -0.026 RESID 161 (E): -0.820 -0.606 -2.543 -1.826 -2.740 -0.066 RESID 162 (L): 2.883 0.161 -2.492 -3.466 -4.984 0.455 RESID 163 (T): 0.513 -0.156 -2.399 -2.151 -2.601 0.394 RESID 164 (I): 4.784 0.658 ----- -2.706 -2.835 0.366 RESID 165 (S): -1.458 0.517 ----- -2.226 -1.029 0.741 RESID 166 (P): ----- -0.108 -4.125 -2.129 -2.473 ----- RESID 167 (A): -0.198 -0.044 ----- -3.713 -2.851 0.642 RESID 168 (Y): -1.095 0.089 -2.430 -3.360 -2.996 0.258 RESID 169 (L): 0.956 0.392 -2.405 -2.634 -0.622 0.549 RESID 170 (L): 1.386 0.047 ----- -2.867 -1.766 0.022 RESID 171 (W): 5.125 -0.091 -3.111 0.664 -1.365 -0.209 DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 155 Average Difference: 0.223 +/- 3.169 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 159 Average Difference: 0.015 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 2.631 ppm Count: 87 Average Difference: 2.451 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 2.836 ppm Count: 165 Average Difference: 2.432 +/- 1.463 ppm DATA CS_STAT_INFO CB RMS: 2.819 ppm Count: 159 Average Difference: 2.488 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 155 Average Difference: -0.128 +/- 0.539 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 121.204 -5.533 RESID 5 (M): HA 5.358 5.358 4.767 0.591 RESID 5 (M): C 171.746 171.746 174.773 -3.027 RESID 5 (M): CA 51.440 51.440 54.215 -2.775 RESID 5 (M): CB 33.375 33.375 36.172 -2.797 RESID 5 (M): H 8.283 8.283 8.315 -0.032 RESID 6 (L): N 117.137 117.137 120.572 -3.435 RESID 6 (L): HA 5.142 5.142 4.608 0.534 RESID 6 (L): C 172.261 172.261 175.745 -3.484 RESID 6 (L): CA 50.824 50.824 53.658 -2.834 RESID 6 (L): CB 43.167 43.167 44.085 -0.918 RESID 6 (L): H 8.686 8.686 8.654 0.032 RESID 7 (V): N 120.735 120.735 118.756 1.979 RESID 7 (V): HA 4.865 4.865 4.376 0.489 RESID 7 (V): C 172.221 172.221 173.994 -1.773 RESID 7 (V): CA 58.057 58.057 60.914 -2.857 RESID 7 (V): CB 31.724 31.724 34.832 -3.108 RESID 7 (V): H 9.037 9.037 8.015 1.022 RESID 8 (L): N 127.265 127.265 123.145 4.120 RESID 8 (L): HA 5.023 5.023 4.452 0.571 RESID 8 (L): C 171.788 171.788 174.741 -2.953 RESID 8 (L): CA 51.347 51.347 54.578 -3.231 RESID 8 (L): CB 41.164 41.164 45.981 -4.817 RESID 8 (L): H 9.268 9.268 8.630 0.638 RESID 9 (D): N 121.012 121.012 119.552 1.460 RESID 9 (D): HA 4.909 4.909 4.865 0.044 RESID 9 (D): CA 47.124 47.124 50.579 -3.455 RESID 9 (D): CB 42.409 42.409 41.240 1.169 RESID 9 (D): H 7.994 7.994 7.591 0.403 RESID 10 (P): HA 5.291 5.291 4.813 0.478 RESID 10 (P): C 172.808 172.808 175.953 -3.145 RESID 10 (P): CA 60.590 60.590 62.096 -1.506 RESID 10 (P): CB 32.641 32.641 33.120 -0.479 RESID 11 (A): N 117.635 117.635 119.835 -2.200 RESID 11 (A): HA 4.142 4.142 4.636 -0.494 RESID 11 (A): C 176.261 176.261 176.160 0.101 RESID 11 (A): CA 49.568 49.568 51.056 -1.488 RESID 11 (A): CB 17.008 17.008 21.113 -4.105 RESID 11 (A): H 7.596 7.596 8.211 -0.615 RESID 12 (L): N 120.438 120.438 119.097 1.341 RESID 12 (L): HA 4.373 4.373 4.835 -0.462 RESID 12 (L): CA 50.650 50.650 52.306 -1.656 RESID 12 (L): CB 38.144 38.144 44.470 -6.326 RESID 12 (L): H 8.534 8.534 8.243 0.291 RESID 13 (P): HA 4.324 4.324 4.565 -0.241 RESID 13 (P): CA 60.434 60.434 62.295 -1.861 RESID 13 (P): CB 29.851 29.851 32.905 -3.054 RESID 14 (A): N 123.184 123.184 123.194 -0.010 RESID 14 (A): HA 4.020 4.020 4.087 -0.067 RESID 14 (A): C 174.793 174.793 177.750 -2.957 RESID 14 (A): CA 51.423 51.423 54.215 -2.792 RESID 14 (A): CB 16.195 16.195 18.302 -2.107 RESID 14 (A): H 8.455 8.455 8.563 -0.108 RESID 15 (N): N 111.259 111.259 114.775 -3.516 RESID 15 (N): HA 4.521 4.521 4.598 -0.077 RESID 15 (N): C 172.375 172.375 175.713 -3.338 RESID 15 (N): CA 50.473 50.473 53.663 -3.190 RESID 15 (N): CB 34.851 34.851 38.213 -3.362 RESID 15 (N): H 8.012 8.012 7.977 0.035 RESID 16 (I): N 121.194 121.194 121.258 -0.064 RESID 16 (I): HA 4.212 4.212 4.256 -0.044 RESID 16 (I): CA 57.399 57.399 60.041 -2.642 RESID 16 (I): CB 34.110 34.110 38.179 -4.069 RESID 16 (I): H 7.367 7.367 7.462 -0.095 RESID 17 (T): N 117.674 117.674 113.232 4.442 RESID 17 (T): HA 4.710 4.710 4.610 0.100 RESID 17 (T): C 173.078 173.078 174.477 -1.399 RESID 17 (T): CA 57.222 57.222 60.086 -2.864 RESID 17 (T): CB 69.717 69.717 70.519 -0.802 RESID 17 (T): H 8.577 8.577 8.010 0.567 RESID 18 (L): N 121.057 121.057 120.013 1.044 RESID 18 (L): HA 3.908 3.908 4.243 -0.335 RESID 18 (L): C 176.674 176.674 178.593 -1.919 RESID 18 (L): CA 55.664 55.664 56.703 -1.039 RESID 18 (L): CB 39.586 39.586 42.080 -2.494 RESID 18 (L): H 8.778 8.778 8.402 0.376 RESID 19 (K): N 115.813 115.813 119.839 -4.026 RESID 19 (K): HA 4.024 4.024 4.049 -0.025 RESID 19 (K): CA 55.761 55.761 59.114 -3.353 RESID 19 (K): CB 29.572 29.572 32.274 -2.702 RESID 19 (K): H 7.850 7.850 8.065 -0.215 RESID 20 (D): N 116.001 116.001 117.896 -1.895 RESID 20 (D): HA 4.666 4.666 4.795 -0.129 RESID 20 (D): C 174.838 174.838 177.278 -2.440 RESID 20 (D): CA 52.567 52.567 53.006 -0.439 RESID 20 (D): CB 40.229 40.229 40.734 -0.505 RESID 20 (D): H 7.498 7.498 8.143 -0.645 RESID 21 (L): N 121.133 121.133 123.809 -2.676 RESID 21 (L): HA 4.147 4.147 4.138 0.009 RESID 21 (L): CA 57.000 57.000 60.086 -3.086 RESID 21 (L): CB 38.071 38.071 40.102 -2.031 RESID 21 (L): H 7.695 7.695 7.480 0.215 RESID 23 (S): N 110.815 110.815 115.245 -4.430 RESID 23 (S): HA 4.214 4.214 4.174 0.040 RESID 23 (S): CA 57.932 57.932 60.700 -2.768 RESID 23 (S): CB 60.396 60.396 63.006 -2.610 RESID 23 (S): H 7.532 7.532 7.617 -0.085 RESID 24 (L): N 121.943 121.943 118.282 3.661 RESID 24 (L): HA 4.126 4.126 4.090 0.036 RESID 24 (L): CA 53.663 53.663 55.383 -1.720 RESID 24 (L): CB 41.869 41.869 43.000 -1.131 RESID 24 (L): H 7.348 7.348 7.094 0.254 RESID 25 (Y): N 116.328 116.328 116.475 -0.147 RESID 25 (Y): HA 4.591 4.591 4.949 -0.358 RESID 25 (Y): CA 52.362 52.362 54.237 -1.875 RESID 25 (Y): CB 37.213 37.213 37.178 0.035 RESID 25 (Y): H 7.966 7.966 7.216 0.750 RESID 26 (P): HA 4.590 4.590 4.467 0.123 RESID 26 (P): C 176.422 176.422 178.124 -1.702 RESID 26 (P): CA 62.659 62.659 64.850 -2.191 RESID 26 (P): CB 29.398 29.398 31.855 -2.458 RESID 27 (S): N 111.342 111.342 114.854 -3.512 RESID 27 (S): HA 4.613 4.613 4.354 0.259 RESID 27 (S): CA 57.586 57.586 60.713 -3.127 RESID 27 (S): CB 60.346 60.346 62.861 -2.515 RESID 27 (S): H 8.830 8.830 8.487 0.343 RESID 28 (F): N 122.984 122.984 120.222 2.762 RESID 28 (F): HA 4.992 4.992 5.039 -0.047 RESID 28 (F): CA 52.579 52.579 55.915 -3.336 RESID 28 (F): CB 32.661 32.661 38.501 -5.840 RESID 28 (F): H 8.753 8.753 8.341 0.412 RESID 29 (H): N 116.556 116.556 119.908 -3.352 RESID 29 (H): HA 4.298 4.298 4.335 -0.037 RESID 29 (H): C 172.282 172.282 176.178 -3.896 RESID 29 (H): CA 55.941 55.941 57.866 -1.925 RESID 29 (H): CB 26.656 26.656 29.256 -2.599 RESID 29 (H): H 7.451 7.451 7.951 -0.500 RESID 30 (S): N 115.482 115.482 116.903 -1.421 RESID 30 (S): HA 4.611 4.611 4.295 0.316 RESID 30 (S): C 171.589 171.589 173.003 -1.414 RESID 30 (S): CA 55.239 55.239 58.371 -3.132 RESID 30 (S): CB 60.267 60.267 62.057 -1.790 RESID 30 (S): H 8.696 8.696 8.629 0.067 RESID 31 (A): N 125.327 125.327 121.758 3.569 RESID 31 (A): HA 3.312 3.312 4.112 -0.800 RESID 31 (A): CA 50.502 50.502 50.573 -0.071 RESID 31 (A): CB 16.312 16.312 20.653 -4.341 RESID 31 (A): H 7.605 7.605 7.181 0.424 RESID 32 (S): N 115.142 115.142 115.495 -0.353 RESID 32 (S): HA 4.487 4.487 4.600 -0.113 RESID 32 (S): C 171.869 171.869 173.644 -1.775 RESID 32 (S): CA 55.612 55.612 57.611 -1.999 RESID 32 (S): CB 62.147 62.147 64.330 -2.183 RESID 32 (S): H 8.949 8.949 8.282 0.667 RESID 33 (D): N 116.955 116.955 118.484 -1.529 RESID 33 (D): HA 4.680 4.680 4.919 -0.239 RESID 33 (D): C 170.979 170.979 173.418 -2.439 RESID 33 (D): CA 51.502 51.502 53.599 -2.096 RESID 33 (D): CB 41.889 41.889 44.058 -2.169 RESID 33 (D): H 7.385 7.385 7.327 0.058 RESID 34 (I): N 116.837 116.837 118.726 -1.889 RESID 34 (I): HA 5.268 5.268 4.542 0.726 RESID 34 (I): C 170.527 170.527 173.204 -2.677 RESID 34 (I): CA 56.469 56.469 59.895 -3.426 RESID 34 (I): CB 38.344 38.344 41.645 -3.301 RESID 34 (I): H 8.690 8.690 8.389 0.301 RESID 35 (F): N 121.424 121.424 119.399 2.025 RESID 35 (F): HA 4.841 4.841 5.019 -0.178 RESID 35 (F): CA 52.947 52.947 55.767 -2.820 RESID 35 (F): CB 37.924 37.924 40.770 -2.846 RESID 35 (F): H 8.404 8.404 8.055 0.349 RESID 36 (N): N 119.667 119.667 121.637 -1.970 RESID 36 (N): HA 5.837 5.837 5.091 0.746 RESID 36 (N): CA 49.167 49.167 53.453 -4.286 RESID 36 (N): CB 37.068 37.068 39.785 -2.717 RESID 36 (N): H 8.672 8.672 8.744 -0.072 RESID 37 (V): N 115.079 115.079 119.230 -4.151 RESID 37 (V): HA 4.596 4.596 4.572 0.024 RESID 37 (V): C 171.184 171.184 174.093 -2.909 RESID 37 (V): CA 56.363 56.363 59.864 -3.501 RESID 37 (V): CB 33.592 33.592 35.251 -1.659 RESID 37 (V): H 8.621 8.621 8.151 0.470 RESID 38 (A): N 125.075 125.075 121.584 3.491 RESID 38 (A): HA 4.633 4.633 4.891 -0.258 RESID 38 (A): CA 49.472 49.472 50.884 -1.412 RESID 38 (A): CB 16.330 16.330 20.284 -3.954 RESID 38 (A): H 9.006 9.006 8.202 0.804 RESID 39 (K): N 123.664 123.664 120.712 2.952 RESID 39 (K): HA 4.102 4.102 4.447 -0.345 RESID 39 (K): CA 52.225 52.225 55.280 -3.055 RESID 39 (K): CB 30.399 30.399 32.271 -1.872 RESID 39 (K): H 8.643 8.643 7.874 0.769 RESID 40 (P): HA 4.177 4.177 4.322 -0.145 RESID 40 (P): C 175.007 175.007 176.803 -1.796 RESID 40 (P): CA 62.383 62.383 64.904 -2.521 RESID 40 (P): CB 29.300 29.300 31.993 -2.693 RESID 41 (K): N 114.666 114.666 117.585 -2.919 RESID 41 (K): HA 4.057 4.057 4.526 -0.469 RESID 41 (K): CA 55.027 55.027 55.786 -0.759 RESID 41 (K): CB 28.854 28.854 32.507 -3.653 RESID 41 (K): H 8.419 8.419 8.205 0.214 RESID 42 (N): N 115.006 115.006 119.471 -4.465 RESID 42 (N): HA 4.989 4.989 5.149 -0.160 RESID 42 (N): CA 49.233 49.233 50.754 -1.521 RESID 42 (N): CB 36.682 36.682 39.135 -2.453 RESID 42 (N): H 7.729 7.729 7.681 0.048 RESID 43 (P): HA 4.666 4.666 4.564 0.102 RESID 43 (P): C 174.156 174.156 177.505 -3.349 RESID 43 (P): CA 62.235 62.235 64.154 -1.919 RESID 43 (P): CB 29.268 29.268 31.796 -2.527 RESID 44 (S): N 114.353 114.353 115.080 -0.727 RESID 44 (S): HA 4.394 4.394 4.414 -0.020 RESID 44 (S): CA 57.157 57.157 59.251 -2.094 RESID 44 (S): CB 60.850 60.850 63.359 -2.509 RESID 44 (S): H 7.792 7.792 8.119 -0.327 RESID 45 (T): N 115.368 115.368 112.661 2.707 RESID 45 (T): HA 4.670 4.670 4.597 0.073 RESID 45 (T): C 169.565 169.565 172.523 -2.958 RESID 45 (T): CA 57.454 57.454 60.926 -3.472 RESID 45 (T): CB 68.685 68.685 71.725 -3.040 RESID 45 (T): H 8.221 8.221 7.503 0.718 RESID 46 (N): N 117.971 117.971 121.044 -3.073 RESID 46 (N): HA 5.710 5.710 5.498 0.212 RESID 46 (N): C 172.576 172.576 174.362 -1.786 RESID 46 (N): CA 49.495 49.495 52.432 -2.937 RESID 46 (N): CB 39.429 39.429 41.800 -2.371 RESID 46 (N): H 8.367 8.367 8.638 -0.271 RESID 47 (V): N 112.298 112.298 115.355 -3.057 RESID 47 (V): HA 4.795 4.795 5.072 -0.277 RESID 47 (V): C 172.889 172.889 174.070 -1.181 RESID 47 (V): CA 57.475 57.475 59.151 -1.676 RESID 47 (V): CB 31.807 31.807 35.286 -3.479 RESID 47 (V): H 9.272 9.272 9.117 0.155 RESID 48 (S): N 115.257 115.257 113.238 2.019 RESID 48 (S): HA 5.449 5.449 5.254 0.195 RESID 48 (S): CA 55.515 55.515 57.292 -1.777 RESID 48 (S): CB 62.916 62.916 66.341 -3.425 RESID 48 (S): H 8.654 8.654 8.264 0.390 RESID 49 (V): N 125.395 125.395 118.677 6.718 RESID 49 (V): HA 4.428 4.428 4.248 0.180 RESID 49 (V): C 170.803 170.803 173.866 -3.063 RESID 49 (V): CA 58.323 58.323 61.287 -2.964 RESID 49 (V): CB 29.861 29.861 35.793 -5.932 RESID 49 (V): H 9.252 9.252 8.473 0.779 RESID 50 (V): N 126.413 126.413 122.180 4.233 RESID 50 (V): HA 4.361 4.361 4.639 -0.278 RESID 50 (V): C 172.270 172.270 174.814 -2.544 RESID 50 (V): CA 58.197 58.197 60.153 -1.956 RESID 50 (V): CB 30.261 30.261 35.222 -4.961 RESID 50 (V): H 9.011 9.011 8.094 0.917 RESID 51 (V): N 123.363 123.363 119.417 3.946 RESID 51 (V): HA 4.357 4.357 4.458 -0.101 RESID 51 (V): CA 58.109 58.109 61.541 -3.432 RESID 51 (V): CB 31.150 31.150 35.020 -3.870 RESID 51 (V): H 7.801 7.801 7.977 -0.176 RESID 52 (F): N 121.151 121.151 122.122 -0.971 RESID 52 (F): HA 4.704 4.704 4.857 -0.153 RESID 52 (F): CA 58.898 58.898 57.131 1.767 RESID 52 (F): CB 41.250 41.250 41.580 -0.330 RESID 52 (F): H 8.161 8.161 9.018 -0.857 RESID 53 (D): N 118.329 118.329 118.994 -0.665 RESID 53 (D): HA 4.746 4.746 4.762 -0.016 RESID 53 (D): C 173.974 173.974 176.054 -2.080 RESID 53 (D): CA 53.111 53.111 54.708 -1.597 RESID 53 (D): CB 39.429 39.429 42.605 -3.175 RESID 53 (D): H 9.893 9.893 9.065 0.828 RESID 54 (S): N 109.050 109.050 109.850 -0.800 RESID 54 (S): HA 4.955 4.955 4.663 0.292 RESID 54 (S): CA 54.130 54.130 57.211 -3.081 RESID 54 (S): CB 64.123 64.123 65.921 -1.798 RESID 54 (S): H 7.555 7.555 7.791 -0.236 RESID 55 (T): N 118.117 118.117 116.016 2.101 RESID 55 (T): HA 3.915 3.915 3.945 -0.030 RESID 55 (T): C 173.501 173.501 176.141 -2.640 RESID 55 (T): CA 63.359 63.359 65.697 -2.338 RESID 55 (T): CB 65.638 65.638 68.405 -2.767 RESID 55 (T): H 8.995 8.995 8.535 0.460 RESID 56 (K): N 123.226 123.226 118.755 4.471 RESID 56 (K): HA 4.043 4.043 4.188 -0.145 RESID 56 (K): C 175.347 175.347 177.536 -2.189 RESID 56 (K): CA 56.367 56.367 57.843 -1.476 RESID 56 (K): CB 29.485 29.485 32.255 -2.771 RESID 56 (K): H 8.161 8.161 7.528 0.633 RESID 57 (D): N 117.820 117.820 117.278 0.542 RESID 57 (D): HA 4.365 4.365 4.834 -0.469 RESID 57 (D): CA 54.503 54.503 55.336 -0.833 RESID 57 (D): CB 38.058 38.058 42.417 -4.359 RESID 57 (D): H 7.593 7.593 7.552 0.041 RESID 58 (V): N 120.383 120.383 120.900 -0.517 RESID 58 (V): HA 2.424 2.424 2.570 -0.146 RESID 58 (V): CA 62.988 62.988 66.052 -3.064 RESID 58 (V): CB 28.487 28.487 31.400 -2.913 RESID 58 (V): H 7.281 7.281 7.144 0.137 RESID 59 (E): N 121.261 121.261 119.827 1.434 RESID 59 (E): HA 3.914 3.914 3.919 -0.005 RESID 59 (E): CA 56.938 56.938 59.781 -2.843 RESID 59 (E): CB 26.582 26.582 28.841 -2.259 RESID 59 (E): H 7.922 7.922 8.400 -0.478 RESID 60 (D): N 120.765 120.765 120.423 0.342 RESID 60 (D): HA 4.369 4.369 4.321 0.048 RESID 60 (D): CA 54.626 54.626 56.915 -2.289 RESID 60 (D): CB 37.835 37.835 40.299 -2.464 RESID 60 (D): H 8.255 8.255 8.364 -0.108 RESID 61 (A): N 123.491 123.491 121.682 1.809 RESID 61 (A): HA 4.175 4.175 4.148 0.027 RESID 61 (A): C 177.885 177.885 179.092 -1.207 RESID 61 (A): CA 52.569 52.569 54.360 -1.791 RESID 61 (A): CB 17.796 17.796 18.105 -0.309 RESID 61 (A): H 7.935 7.935 7.253 0.682 RESID 62 (H): N 118.694 118.694 118.097 0.597 RESID 62 (H): HA 4.079 4.079 4.366 -0.287 RESID 62 (H): CA 56.731 56.731 57.397 -0.666 RESID 62 (H): CB 29.333 29.333 29.321 0.012 RESID 62 (H): H 8.624 8.624 8.039 0.585 RESID 63 (S): N 114.190 114.190 113.484 0.706 RESID 63 (S): HA 4.126 4.126 4.179 -0.053 RESID 63 (S): C 173.876 173.876 177.194 -3.318 RESID 63 (S): CA 58.749 58.749 59.942 -1.193 RESID 63 (S): CB 60.292 60.292 62.734 -2.442 RESID 63 (S): H 8.560 8.560 8.235 0.325 RESID 64 (G): N 106.617 106.617 110.459 -3.842 RESID 64 (G): CA 43.351 43.351 46.837 -3.486 RESID 64 (G): H 7.738 7.738 7.666 0.072 RESID 65 (L): N 122.000 122.000 120.895 1.105 RESID 65 (L): HA 4.186 4.186 4.438 -0.252 RESID 65 (L): CA 53.439 53.439 53.581 -0.142 RESID 65 (L): CB 39.948 39.948 40.990 -1.042 RESID 65 (L): H 7.369 7.369 7.968 -0.599 RESID 66 (L): N 122.177 122.177 122.554 -0.377 RESID 66 (L): HA 4.247 4.247 4.214 0.033 RESID 66 (L): CA 53.191 53.191 55.318 -2.127 RESID 66 (L): CB 39.403 39.403 39.636 -0.233 RESID 66 (L): H 8.018 8.018 7.845 0.173 RESID 67 (K): N 120.859 120.859 122.954 -2.095 RESID 67 (K): HA 4.260 4.260 4.549 -0.289 RESID 67 (K): CA 54.161 54.161 55.010 -0.849 RESID 67 (K): CB 30.273 30.273 33.529 -3.256 RESID 67 (K): H 8.029 8.029 8.175 -0.146 RESID 68 (G): N 108.599 108.599 108.866 -0.267 RESID 68 (G): C 171.281 171.281 173.689 -2.408 RESID 68 (G): CA 43.012 43.012 45.244 -2.232 RESID 68 (G): H 8.079 8.079 8.561 -0.482 RESID 69 (N): N 118.693 118.693 119.357 -0.664 RESID 69 (N): HA 4.769 4.769 4.773 -0.004 RESID 69 (N): C 172.672 172.672 175.068 -2.396 RESID 69 (N): CA 50.211 50.211 53.240 -3.029 RESID 69 (N): CB 36.333 36.333 40.122 -3.789 RESID 69 (N): H 8.276 8.276 8.317 -0.041 RESID 70 (S): N 116.155 116.155 117.648 -1.493 RESID 70 (S): HA 4.431 4.431 4.435 -0.004 RESID 70 (S): C 172.217 172.217 175.260 -3.043 RESID 70 (S): CA 56.233 56.233 59.117 -2.884 RESID 70 (S): CB 61.116 61.116 63.560 -2.444 RESID 70 (S): H 8.280 8.280 8.219 0.061 RESID 71 (R): N 121.725 121.725 127.032 -5.307 RESID 71 (R): HA 4.314 4.314 4.246 0.068 RESID 71 (R): CA 53.637 53.637 55.804 -2.167 RESID 71 (R): CB 27.639 27.639 27.890 -0.251 RESID 71 (R): H 8.374 8.374 8.734 -0.360 RESID 72 (Q): N 120.077 120.077 118.277 1.800 RESID 72 (Q): HA 4.484 4.484 4.473 0.011 RESID 72 (Q): C 172.511 172.511 174.261 -1.750 RESID 72 (Q): CA 52.943 52.943 54.689 -1.746 RESID 72 (Q): CB 28.004 28.004 32.510 -4.506 RESID 72 (Q): H 7.830 7.830 7.994 -0.164 RESID 73 (T): N 120.260 120.260 116.835 3.425 RESID 73 (T): HA 4.397 4.397 4.486 -0.089 RESID 73 (T): C 170.462 170.462 172.840 -2.378 RESID 73 (T): CA 59.792 59.792 61.182 -1.390 RESID 73 (T): CB 67.064 67.064 69.734 -2.670 RESID 73 (T): H 8.737 8.737 8.255 0.482 RESID 74 (V): N 123.902 123.902 119.531 4.371 RESID 74 (V): HA 5.110 5.110 4.423 0.687 RESID 74 (V): C 171.930 171.930 174.175 -2.245 RESID 74 (V): CA 57.518 57.518 60.206 -2.688 RESID 74 (V): CB 31.688 31.688 33.488 -1.800 RESID 74 (V): H 7.921 7.921 8.361 -0.440 RESID 75 (W): N 127.148 127.148 126.571 0.577 RESID 75 (W): HA 4.999 4.999 5.076 -0.077 RESID 75 (W): C 172.241 172.241 174.981 -2.740 RESID 75 (W): CA 52.870 52.870 55.446 -2.576 RESID 75 (W): CB 30.682 30.682 32.766 -2.084 RESID 75 (W): H 9.143 9.143 9.005 0.138 RESID 76 (R): N 121.619 121.619 120.843 0.776 RESID 76 (R): HA 4.750 4.750 4.208 0.542 RESID 76 (R): CA 53.132 53.132 56.837 -3.705 RESID 76 (R): CB 29.524 29.524 31.375 -1.851 RESID 76 (R): H 8.860 8.860 8.785 0.075 RESID 77 (G): N 110.567 110.567 109.905 0.662 RESID 77 (G): C 168.772 168.772 171.857 -3.085 RESID 77 (G): CA 43.608 43.608 44.748 -1.140 RESID 77 (G): H 8.122 8.122 7.807 0.315 RESID 78 (Y): N 116.722 116.722 119.050 -2.328 RESID 78 (Y): HA 5.562 5.562 5.133 0.429 RESID 78 (Y): CA 53.865 53.865 56.401 -2.537 RESID 78 (Y): CB 39.626 39.626 43.025 -3.399 RESID 78 (Y): H 8.867 8.867 8.729 0.138 RESID 79 (L): N 120.628 120.628 119.764 0.864 RESID 79 (L): HA 5.577 5.577 4.954 0.623 RESID 79 (L): C 174.574 174.574 175.835 -1.261 RESID 79 (L): CA 50.530 50.530 54.384 -3.854 RESID 79 (L): CB 42.181 42.181 45.949 -3.768 RESID 79 (L): H 8.853 8.853 9.097 -0.244 RESID 80 (T): N 116.583 116.583 114.847 1.736 RESID 80 (T): HA 5.573 5.573 4.689 0.884 RESID 80 (T): C 169.369 169.369 174.403 -5.034 RESID 80 (T): CA 56.194 56.194 60.858 -4.664 RESID 80 (T): CB 68.561 68.561 70.449 -1.888 RESID 80 (T): H 9.725 9.725 8.815 0.910 RESID 81 (T): N 113.045 113.045 114.272 -1.227 RESID 81 (T): HA 4.479 4.479 4.310 0.169 RESID 81 (T): C 173.143 173.143 174.637 -1.494 RESID 81 (T): CA 58.641 58.641 62.751 -4.110 RESID 81 (T): CB 67.617 67.617 68.839 -1.222 RESID 81 (T): H 7.320 7.320 8.350 -1.030 RESID 82 (D): N 125.143 125.143 124.648 0.495 RESID 82 (D): HA 4.443 4.443 4.576 -0.133 RESID 82 (D): CA 51.987 51.987 55.446 -3.459 RESID 82 (D): CB 39.157 39.157 41.191 -2.034 RESID 82 (D): H 8.314 8.314 7.627 0.687 RESID 83 (K): N 119.224 119.224 124.129 -4.905 RESID 83 (K): HA 3.693 3.693 4.170 -0.477 RESID 83 (K): C 174.124 174.124 175.779 -1.655 RESID 83 (K): CA 52.998 52.998 55.916 -2.918 RESID 83 (K): CB 30.318 30.318 31.299 -0.981 RESID 83 (K): H 7.810 7.810 8.402 -0.592 RESID 84 (E): N 119.676 119.676 122.072 -2.396 RESID 84 (E): HA 4.130 4.130 4.442 -0.312 RESID 84 (E): C 173.418 173.418 175.067 -1.649 RESID 84 (E): CA 54.334 54.334 56.326 -1.992 RESID 84 (E): CB 27.270 27.270 30.410 -3.140 RESID 84 (E): H 8.167 8.167 8.440 -0.273 RESID 85 (V): N 118.088 118.088 120.377 -2.289 RESID 85 (V): HA 4.362 4.362 4.343 0.019 RESID 85 (V): CA 56.822 56.822 59.278 -2.455 RESID 85 (V): CB 30.761 30.761 34.502 -3.741 RESID 85 (V): H 6.917 6.917 7.715 -0.798 RESID 87 (G): N 107.536 107.536 111.509 -3.973 RESID 87 (G): C 172.179 172.179 173.849 -1.670 RESID 87 (G): CA 43.267 43.267 44.851 -1.584 RESID 87 (G): H 8.391 8.391 8.544 -0.153 RESID 88 (L): N 118.801 118.801 123.594 -4.793 RESID 88 (L): HA 4.438 4.438 4.277 0.161 RESID 88 (L): CA 52.462 52.462 54.825 -2.363 RESID 88 (L): CB 40.821 40.821 41.245 -0.424 RESID 88 (L): H 7.177 7.177 7.899 -0.722 RESID 89 (V): N 121.225 121.225 124.539 -3.314 RESID 89 (V): HA 4.329 4.329 4.092 0.237 RESID 89 (V): CA 58.514 58.514 62.048 -3.534 RESID 89 (V): CB 31.884 31.884 32.738 -0.854 RESID 89 (V): H 8.753 8.753 8.184 0.569 RESID 90 (L): N 129.266 129.266 123.937 5.329 RESID 90 (L): HA 4.055 4.055 4.529 -0.474 RESID 90 (L): C 171.746 171.746 176.900 -5.154 RESID 90 (L): CA 53.465 53.465 53.484 -0.019 RESID 90 (L): CB 40.119 40.119 44.203 -4.085 RESID 90 (L): H 8.620 8.620 8.435 0.185 RESID 91 (M): N 126.101 126.101 122.378 3.723 RESID 91 (M): HA 4.816 4.816 4.349 0.467 RESID 91 (M): CA 50.407 50.407 55.522 -5.115 RESID 91 (M): CB 28.765 28.765 32.456 -3.691 RESID 91 (M): H 8.290 8.290 8.572 -0.282 RESID 92 (Q): N 122.413 122.413 119.872 2.541 RESID 92 (Q): HA 3.929 3.929 4.203 -0.274 RESID 92 (Q): C 172.421 172.421 175.309 -2.888 RESID 92 (Q): CA 55.740 55.740 57.927 -2.187 RESID 92 (Q): CB 26.456 26.456 28.872 -2.416 RESID 92 (Q): H 8.730 8.730 8.359 0.371 RESID 93 (D): N 112.856 112.856 119.075 -6.219 RESID 93 (D): HA 4.479 4.479 4.626 -0.147 RESID 93 (D): CA 51.111 51.111 53.633 -2.522 RESID 93 (D): CB 38.499 38.499 40.865 -2.366 RESID 93 (D): H 8.557 8.557 8.399 0.158 RESID 94 (L): N 117.181 117.181 121.195 -4.014 RESID 94 (L): HA 5.355 5.355 4.419 0.936 RESID 94 (L): CA 49.765 49.765 53.496 -3.732 RESID 94 (L): CB 44.663 44.663 46.333 -1.670 RESID 94 (L): H 7.141 7.141 7.480 -0.339 RESID 95 (A): N 117.634 117.634 120.998 -3.364 RESID 95 (A): HA 4.536 4.536 4.615 -0.079 RESID 95 (A): C 171.930 171.930 174.695 -2.765 RESID 95 (A): CA 48.787 48.787 51.578 -2.791 RESID 95 (A): CB 20.585 20.585 21.281 -0.696 RESID 95 (A): H 8.338 8.338 7.857 0.481 RESID 96 (F): N 117.026 117.026 115.780 1.246 RESID 96 (F): HA 5.582 5.582 5.577 0.005 RESID 96 (F): C 172.303 172.303 174.577 -2.274 RESID 96 (F): CA 54.620 54.620 56.763 -2.143 RESID 96 (F): CB 39.480 39.480 44.191 -4.711 RESID 96 (F): H 9.148 9.148 8.178 0.970 RESID 97 (L): N 125.544 125.544 122.840 2.704 RESID 97 (L): HA 5.507 5.507 4.890 0.617 RESID 97 (L): C 172.103 172.103 174.489 -2.386 RESID 97 (L): CA 50.340 50.340 54.620 -4.280 RESID 97 (L): CB 44.055 44.055 46.085 -2.030 RESID 97 (L): H 9.727 9.727 9.076 0.651 RESID 98 (S): N 119.966 119.966 120.491 -0.525 RESID 98 (S): HA 5.017 5.017 4.865 0.152 RESID 98 (S): CA 54.697 54.697 56.770 -2.073 RESID 98 (S): CB 63.504 63.504 65.733 -2.229 RESID 98 (S): H 9.377 9.377 8.571 0.806 RESID 99 (G): N 106.873 106.873 108.148 -1.275 RESID 99 (G): CA 42.725 42.725 44.909 -2.184 RESID 99 (G): H 8.611 8.611 8.284 0.327 RESID 100 (F): N 113.203 113.203 118.326 -5.123 RESID 100 (F): HA 4.573 4.573 4.709 -0.136 RESID 100 (F): CA 49.925 49.925 54.188 -4.263 RESID 100 (F): CB 34.871 34.871 37.838 -2.967 RESID 100 (F): H 6.247 6.247 7.234 -0.987 RESID 101 (P): HA 4.668 4.668 4.731 -0.063 RESID 101 (P): CA 60.482 60.482 61.525 -1.043 RESID 101 (P): CB 29.545 29.545 31.292 -1.747 RESID 102 (P): HA 4.800 4.800 4.572 0.228 RESID 102 (P): C 173.889 173.889 176.705 -2.816 RESID 102 (P): CA 61.121 61.121 64.381 -3.260 RESID 102 (P): CB 28.396 28.396 31.689 -3.293 RESID 103 (T): N 107.723 107.723 110.913 -3.190 RESID 103 (T): HA 4.032 4.032 4.141 -0.109 RESID 103 (T): CA 59.347 59.347 62.298 -2.951 RESID 103 (T): CB 65.694 65.694 68.385 -2.691 RESID 103 (T): H 7.083 7.083 7.960 -0.877 RESID 104 (F): N 120.962 120.962 120.256 0.706 RESID 104 (F): HA 4.450 4.450 4.886 -0.436 RESID 104 (F): CA 55.302 55.302 57.295 -1.993 RESID 104 (F): CB 36.013 36.013 40.850 -4.837 RESID 104 (F): H 7.658 7.658 7.436 0.222 RESID 105 (K): N 121.498 121.498 122.060 -0.562 RESID 105 (K): HA 4.469 4.469 4.657 -0.188 RESID 105 (K): C 172.995 172.995 175.963 -2.968 RESID 105 (K): CA 53.096 53.096 56.114 -3.018 RESID 105 (K): CB 32.327 32.327 34.341 -2.014 RESID 105 (K): H 8.578 8.578 8.546 0.032 RESID 106 (E): N 116.935 116.935 120.262 -3.327 RESID 106 (E): HA 4.870 4.870 4.699 0.171 RESID 106 (E): CA 51.743 51.743 55.430 -3.687 RESID 106 (E): CB 30.364 30.364 32.323 -1.959 RESID 106 (E): H 7.630 7.630 7.781 -0.151 RESID 107 (T): N 119.621 119.621 117.984 1.637 RESID 107 (T): HA 4.079 4.079 3.873 0.206 RESID 107 (T): CA 65.559 65.559 65.823 -0.264 RESID 107 (T): CB 64.256 64.256 68.686 -4.430 RESID 107 (T): H 8.999 8.999 8.745 0.254 RESID 108 (N): N 118.158 118.158 117.228 0.930 RESID 108 (N): HA 4.325 4.325 4.516 -0.191 RESID 108 (N): C 174.526 174.526 176.637 -2.111 RESID 108 (N): CA 53.805 53.805 55.516 -1.711 RESID 108 (N): CB 35.373 35.373 38.242 -2.869 RESID 108 (N): H 8.955 8.955 8.502 0.453 RESID 109 (Q): N 117.945 117.945 119.421 -1.476 RESID 109 (Q): HA 4.061 4.061 4.156 -0.095 RESID 109 (Q): C 175.146 175.146 178.159 -3.013 RESID 109 (Q): CA 55.349 55.349 58.699 -3.349 RESID 109 (Q): CB 26.637 26.637 29.276 -2.639 RESID 109 (Q): H 7.373 7.373 7.397 -0.024 RESID 110 (L): N 117.444 117.444 117.535 -0.091 RESID 110 (L): HA 3.638 3.638 4.138 -0.500 RESID 110 (L): C 174.946 174.946 178.901 -3.955 RESID 110 (L): CA 54.047 54.047 56.741 -2.694 RESID 110 (L): CB 39.059 39.059 40.039 -0.980 RESID 110 (L): H 6.911 6.911 7.749 -0.838 RESID 111 (K): N 117.394 117.394 120.278 -2.884 RESID 111 (K): HA 3.486 3.486 3.902 -0.416 RESID 111 (K): CA 57.653 57.653 59.382 -1.729 RESID 111 (K): CB 30.445 30.445 32.310 -1.865 RESID 111 (K): H 8.114 8.114 7.665 0.449 RESID 112 (T): N 107.342 107.342 108.466 -1.124 RESID 112 (T): HA 4.087 4.087 4.512 -0.425 RESID 112 (T): C 172.243 172.243 174.373 -2.130 RESID 112 (T): CA 61.479 61.479 61.914 -0.436 RESID 112 (T): CB 66.694 66.694 69.038 -2.345 RESID 112 (T): H 7.261 7.261 7.441 -0.180 RESID 113 (K): N 118.725 118.725 121.895 -3.170 RESID 113 (K): HA 4.470 4.470 4.460 0.011 RESID 113 (K): C 173.361 173.361 176.022 -2.661 RESID 113 (K): CA 51.574 51.574 55.432 -3.858 RESID 113 (K): CB 30.634 30.634 33.421 -2.787 RESID 113 (K): H 7.190 7.190 7.875 -0.685 RESID 114 (L): N 119.469 119.469 121.944 -2.475 RESID 114 (L): HA 4.140 4.140 4.198 -0.058 RESID 114 (L): CA 50.674 50.674 53.700 -3.026 RESID 114 (L): CB 39.043 39.043 41.533 -2.490 RESID 114 (L): H 7.116 7.116 7.295 -0.179 RESID 115 (P): HA 4.572 4.572 4.481 0.091 RESID 115 (P): C 175.325 175.325 178.036 -2.711 RESID 115 (P): CA 60.048 60.048 62.255 -2.207 RESID 115 (P): CB 29.583 29.583 32.542 -2.959 RESID 116 (E): N 125.753 125.753 122.644 3.109 RESID 116 (E): HA 4.115 4.115 3.824 0.291 RESID 116 (E): CA 56.958 56.958 60.357 -3.399 RESID 116 (E): CB 26.981 26.981 29.227 -2.247 RESID 116 (E): H 9.130 9.130 9.012 0.118 RESID 117 (N): N 115.318 115.318 115.074 0.244 RESID 117 (N): HA 4.375 4.375 4.510 -0.135 RESID 117 (N): C 172.675 172.675 176.458 -3.783 RESID 117 (N): CA 52.663 52.663 54.564 -1.901 RESID 117 (N): CB 34.637 34.637 38.254 -3.617 RESID 117 (N): H 8.767 8.767 8.468 0.299 RESID 118 (L): N 117.316 117.316 118.215 -0.899 RESID 118 (L): HA 4.347 4.347 4.581 -0.234 RESID 118 (L): CA 53.577 53.577 54.432 -0.855 RESID 118 (L): CB 41.273 41.273 42.306 -1.033 RESID 118 (L): H 7.445 7.445 7.662 -0.217 RESID 119 (S): N 113.505 113.505 112.896 0.609 RESID 119 (S): HA 3.871 3.871 4.584 -0.713 RESID 119 (S): C 172.947 172.947 175.085 -2.138 RESID 119 (S): CA 58.516 58.516 57.903 0.613 RESID 119 (S): CB 60.179 60.179 63.590 -3.411 RESID 119 (S): H 8.545 8.545 8.064 0.481 RESID 120 (S): N 111.486 111.486 117.622 -6.136 RESID 120 (S): HA 4.345 4.345 4.328 0.017 RESID 120 (S): CA 57.020 57.020 61.748 -4.728 RESID 120 (S): CB 60.870 60.870 63.529 -2.659 RESID 120 (S): H 7.889 7.889 8.133 -0.244 RESID 121 (K): N 118.294 118.294 120.100 -1.806 RESID 121 (K): HA 4.615 4.615 4.395 0.220 RESID 121 (K): C 173.510 173.510 174.957 -1.447 RESID 121 (K): CA 54.200 54.200 56.394 -2.194 RESID 121 (K): CB 33.891 33.891 32.837 1.054 RESID 121 (K): H 7.632 7.632 8.151 -0.519 RESID 122 (V): N 110.300 110.300 113.220 -2.920 RESID 122 (V): HA 5.213 5.213 4.727 0.486 RESID 122 (V): CA 55.452 55.452 59.239 -3.787 RESID 122 (V): CB 33.601 33.601 35.312 -1.711 RESID 122 (V): H 7.308 7.308 7.423 -0.115 RESID 123 (K): N 119.285 119.285 115.095 4.190 RESID 123 (K): HA 4.556 4.556 4.576 -0.020 RESID 123 (K): C 173.165 173.165 174.126 -0.961 RESID 123 (K): CA 51.695 51.695 54.215 -2.520 RESID 123 (K): CB 32.894 32.894 35.722 -2.828 RESID 123 (K): H 8.740 8.740 8.304 0.436 RESID 124 (L): N 126.921 126.921 121.897 5.024 RESID 124 (L): HA 4.127 4.127 4.371 -0.244 RESID 124 (L): C 172.462 172.462 175.730 -3.268 RESID 124 (L): CA 52.549 52.549 54.661 -2.112 RESID 124 (L): CB 39.328 39.328 42.643 -3.315 RESID 124 (L): H 9.050 9.050 8.651 0.399 RESID 125 (L): N 126.099 126.099 119.043 7.056 RESID 125 (L): HA 4.317 4.317 4.676 -0.359 RESID 125 (L): C 173.981 173.981 175.276 -1.295 RESID 125 (L): CA 53.464 53.464 54.148 -0.684 RESID 125 (L): CB 39.649 39.649 41.726 -2.077 RESID 125 (L): H 8.681 8.681 8.212 0.469 RESID 126 (Q): N 113.030 113.030 117.883 -4.853 RESID 126 (Q): HA 4.371 4.371 4.574 -0.203 RESID 126 (Q): CA 52.134 52.134 56.090 -3.955 RESID 126 (Q): CB 31.027 31.027 31.754 -0.727 RESID 126 (Q): H 7.044 7.044 7.751 -0.707 RESID 127 (L): N 126.206 126.206 125.132 1.074 RESID 127 (L): HA 4.475 4.475 4.770 -0.295 RESID 127 (L): CA 52.003 52.003 54.509 -2.506 RESID 127 (L): CB 42.676 42.676 46.152 -3.476 RESID 127 (L): H 8.423 8.423 8.426 -0.003 RESID 128 (Y): N 127.886 127.886 122.793 5.093 RESID 128 (Y): HA 4.921 4.921 4.617 0.304 RESID 128 (Y): CA 54.184 54.184 58.992 -4.808 RESID 128 (Y): CB 34.272 34.272 38.797 -4.525 RESID 128 (Y): H 9.060 9.060 8.496 0.564 RESID 129 (S): N 120.191 120.191 121.604 -1.413 RESID 129 (S): HA 4.039 4.039 4.242 -0.203 RESID 129 (S): CA 52.327 52.327 60.867 -8.540 RESID 129 (S): CB 60.236 60.236 63.107 -2.871 RESID 129 (S): H 8.673 8.673 9.037 -0.364 RESID 130 (E): N 121.619 121.619 118.670 2.949 RESID 130 (E): HA 4.197 4.197 4.550 -0.353 RESID 130 (E): C 174.506 174.506 175.358 -0.852 RESID 130 (E): CA 56.326 56.326 56.228 0.098 RESID 130 (E): CB 26.352 26.352 30.709 -4.357 RESID 130 (E): H 9.215 9.215 8.391 0.824 RESID 131 (A): N 119.654 119.654 122.095 -2.441 RESID 131 (A): HA 4.445 4.445 4.650 -0.205 RESID 131 (A): C 173.627 173.627 175.800 -2.173 RESID 131 (A): CA 48.899 48.899 51.365 -2.466 RESID 131 (A): CB 17.914 17.914 20.767 -2.853 RESID 131 (A): H 7.482 7.482 7.541 -0.059 RESID 132 (S): N 112.146 112.146 117.346 -5.200 RESID 132 (S): HA 3.798 3.798 4.640 -0.842 RESID 132 (S): C 170.185 170.185 173.254 -3.069 RESID 132 (S): CA 56.274 56.274 58.070 -1.796 RESID 132 (S): CB 58.940 58.940 62.243 -3.303 RESID 132 (S): H 7.971 7.971 8.534 -0.563 RESID 133 (V): N 113.757 113.757 121.757 -8.000 RESID 133 (V): HA 5.276 5.276 4.921 0.355 RESID 133 (V): C 171.163 171.163 173.405 -2.242 RESID 133 (V): CA 56.800 56.800 60.734 -3.934 RESID 133 (V): CB 34.311 34.311 35.471 -1.160 RESID 133 (V): H 7.553 7.553 7.697 -0.144 RESID 134 (A): N 125.522 125.522 125.071 0.451 RESID 134 (A): HA 5.484 5.484 5.296 0.188 RESID 134 (A): CA 47.415 47.415 50.858 -3.443 RESID 134 (A): CB 20.194 20.194 22.352 -2.159 RESID 134 (A): H 9.717 9.717 8.814 0.903 RESID 135 (L): N 124.257 124.257 117.273 6.984 RESID 135 (L): HA 4.671 4.671 5.280 -0.609 RESID 135 (L): CA 63.200 63.200 52.818 10.382 RESID 135 (L): CB 42.726 42.726 44.377 -1.651 RESID 135 (L): H 8.939 8.939 8.431 0.508 RESID 136 (L): N 125.422 125.422 117.238 8.184 RESID 136 (L): HA 4.979 4.979 4.766 0.213 RESID 136 (L): C 171.568 171.568 174.907 -3.339 RESID 136 (L): CA 49.953 49.953 53.825 -3.872 RESID 136 (L): CB 42.798 42.798 46.932 -4.134 RESID 136 (L): H 9.236 9.236 7.728 1.508 RESID 137 (K): N 120.142 120.142 121.311 -1.169 RESID 137 (K): HA 5.012 5.012 4.494 0.518 RESID 137 (K): CA 51.398 51.398 54.562 -3.164 RESID 137 (K): CB 33.145 33.145 33.483 -0.338 RESID 137 (K): H 8.807 8.807 8.486 0.321 RESID 138 (L): N 128.557 128.557 121.401 7.156 RESID 138 (L): HA 4.273 4.273 4.387 -0.114 RESID 138 (L): C 173.512 173.512 176.456 -2.944 RESID 138 (L): CA 52.289 52.289 54.830 -2.541 RESID 138 (L): CB 39.208 39.208 42.681 -3.473 RESID 138 (L): H 8.717 8.717 8.161 0.556 RESID 139 (N): N 122.417 122.417 115.794 6.623 RESID 139 (N): HA 4.332 4.332 4.671 -0.339 RESID 139 (N): C 173.325 173.325 174.037 -0.712 RESID 139 (N): CA 52.778 52.778 53.105 -0.327 RESID 139 (N): CB 34.957 34.957 39.835 -4.878 RESID 139 (N): H 8.156 8.156 8.609 -0.453 RESID 140 (N): N 117.053 117.053 119.225 -2.172 RESID 140 (N): HA 5.035 5.035 5.089 -0.054 RESID 140 (N): CA 47.711 47.711 50.584 -2.873 RESID 140 (N): CB 37.855 37.855 40.459 -2.604 RESID 140 (N): H 9.065 9.065 8.002 1.063 RESID 141 (P): HA 4.204 4.204 4.483 -0.279 RESID 141 (P): CA 62.720 62.720 64.010 -1.290 RESID 141 (P): CB 28.283 28.283 32.066 -3.783 RESID 142 (K): N 116.432 116.432 120.682 -4.250 RESID 142 (K): HA 4.207 4.207 4.059 0.148 RESID 142 (K): C 175.296 175.296 178.486 -3.190 RESID 142 (K): CA 55.710 55.710 59.945 -4.235 RESID 142 (K): CB 29.504 29.504 32.313 -2.809 RESID 142 (K): H 8.096 8.096 8.186 -0.090 RESID 143 (D): N 118.624 118.624 118.593 0.031 RESID 143 (D): HA 4.578 4.578 4.419 0.159 RESID 143 (D): CA 53.559 53.559 56.299 -2.740 RESID 143 (D): CB 38.271 38.271 40.038 -1.767 RESID 143 (D): H 8.263 8.263 8.643 -0.380 RESID 144 (F): N 120.181 120.181 121.256 -1.075 RESID 144 (F): HA 3.794 3.794 4.205 -0.411 RESID 144 (F): CA 60.081 60.081 61.661 -1.581 RESID 144 (F): CB 36.538 36.538 39.296 -2.758 RESID 144 (F): H 7.802 7.802 7.533 0.269 RESID 145 (Q): N 116.568 116.568 116.423 0.145 RESID 145 (Q): HA 3.996 3.996 3.843 0.153 RESID 145 (Q): C 175.416 175.416 177.136 -1.720 RESID 145 (Q): CA 56.261 56.261 58.306 -2.045 RESID 145 (Q): CB 25.574 25.574 28.482 -2.908 RESID 145 (Q): H 8.160 8.160 7.994 0.166 RESID 146 (E): N 118.425 118.425 120.033 -1.608 RESID 146 (E): HA 4.079 4.079 4.181 -0.102 RESID 146 (E): C 176.044 176.044 178.912 -2.868 RESID 146 (E): CA 55.748 55.748 58.476 -2.728 RESID 146 (E): CB 27.020 27.020 29.524 -2.504 RESID 146 (E): H 7.687 7.687 7.404 0.283 RESID 147 (L): N 119.274 119.274 120.538 -1.264 RESID 147 (L): HA 3.974 3.974 3.995 -0.021 RESID 147 (L): CA 54.492 54.492 58.147 -3.655 RESID 147 (L): CB 39.483 39.483 41.307 -1.825 RESID 147 (L): H 7.906 7.906 8.274 -0.368 RESID 148 (N): N 115.796 115.796 115.934 -0.138 RESID 148 (N): HA 4.416 4.416 4.296 0.120 RESID 148 (N): CA 51.937 51.937 55.275 -3.338 RESID 148 (N): CB 37.015 37.015 38.416 -1.401 RESID 148 (N): H 7.831 7.831 8.172 -0.341 RESID 149 (K): N 118.676 118.676 117.384 1.292 RESID 149 (K): HA 4.213 4.213 4.330 -0.117 RESID 149 (K): CA 54.505 54.505 55.670 -1.165 RESID 149 (K): CB 30.369 30.369 32.100 -1.731 RESID 149 (K): H 7.563 7.563 7.335 0.228 RESID 150 (Q): N 119.042 119.042 120.091 -1.049 RESID 150 (Q): HA 4.244 4.244 4.237 0.007 RESID 150 (Q): CA 53.800 53.800 56.270 -2.470 RESID 150 (Q): CB 26.378 26.378 29.092 -2.714 RESID 150 (Q): H 7.916 7.916 7.522 0.394 RESID 151 (T): N 113.584 113.584 111.709 1.875 RESID 151 (T): HA 4.249 4.249 4.354 -0.105 RESID 151 (T): CA 60.157 60.157 62.538 -2.381 RESID 151 (T): CB 66.718 66.718 69.020 -2.303 RESID 151 (T): H 8.035 8.035 8.411 -0.376 RESID 152 (K): N 121.773 121.773 121.381 0.392 RESID 152 (K): HA 4.262 4.262 4.611 -0.349 RESID 152 (K): C 174.612 174.612 176.177 -1.565 RESID 152 (K): CA 54.295 54.295 55.277 -0.982 RESID 152 (K): CB 30.028 30.028 33.898 -3.870 RESID 152 (K): H 8.072 8.072 7.824 0.248 RESID 153 (K): N 119.573 119.573 122.882 -3.309 RESID 153 (K): HA 4.217 4.217 4.166 0.051 RESID 153 (K): C 173.729 173.729 176.683 -2.954 RESID 153 (K): CA 54.498 54.498 57.315 -2.817 RESID 153 (K): CB 29.906 29.906 32.707 -2.801 RESID 153 (K): H 8.035 8.035 8.570 -0.535 RESID 154 (N): N 116.954 116.954 117.460 -0.506 RESID 154 (N): HA 4.769 4.769 4.728 0.041 RESID 154 (N): CA 51.500 51.500 53.257 -1.757 RESID 154 (N): CB 36.417 36.417 39.421 -3.004 RESID 154 (N): H 8.115 8.115 8.719 -0.604 RESID 155 (M): N 121.588 121.588 121.720 -0.132 RESID 155 (M): HA 4.728 4.728 4.802 -0.074 RESID 155 (M): C 171.622 171.622 174.948 -3.326 RESID 155 (M): CA 52.041 52.041 55.430 -3.389 RESID 155 (M): CB 31.515 31.515 34.362 -2.847 RESID 155 (M): H 8.247 8.247 8.260 -0.013 RESID 156 (T): N 112.525 112.525 112.960 -0.435 RESID 156 (T): HA 5.246 5.246 5.193 0.053 RESID 156 (T): C 171.869 171.869 173.050 -1.181 RESID 156 (T): CA 57.090 57.090 60.753 -3.663 RESID 156 (T): CB 70.166 70.166 71.800 -1.635 RESID 156 (T): H 7.868 7.868 8.347 -0.479 RESID 157 (I): N 118.302 118.302 119.888 -1.586 RESID 157 (I): HA 4.239 4.239 4.474 -0.235 RESID 157 (I): C 172.628 172.628 175.159 -2.531 RESID 157 (I): CA 59.052 59.052 60.763 -1.711 RESID 157 (I): CB 39.243 39.243 42.188 -2.945 RESID 157 (I): H 8.386 8.386 8.828 -0.442 RESID 158 (D): N 128.218 128.218 126.532 1.686 RESID 158 (D): HA 4.337 4.337 4.374 -0.037 RESID 158 (D): C 173.321 173.321 176.699 -3.378 RESID 158 (D): CA 52.762 52.762 55.420 -2.658 RESID 158 (D): CB 37.115 37.115 40.447 -3.332 RESID 158 (D): H 9.300 9.300 9.178 0.122 RESID 159 (G): N 102.560 102.560 102.225 0.335 RESID 159 (G): CA 42.883 42.883 45.517 -2.634 RESID 159 (G): H 8.469 8.469 8.440 0.029 RESID 160 (K): N 121.770 121.770 122.848 -1.078 RESID 160 (K): HA 4.566 4.566 4.530 0.036 RESID 160 (K): C 172.868 172.868 175.650 -2.782 RESID 160 (K): CA 52.688 52.688 54.711 -2.023 RESID 160 (K): CB 30.130 30.130 33.857 -3.727 RESID 160 (K): H 8.034 8.034 7.853 0.181 RESID 161 (E): N 123.150 123.150 124.761 -1.611 RESID 161 (E): HA 4.266 4.266 4.753 -0.487 RESID 161 (E): C 173.610 173.610 175.963 -2.353 RESID 161 (E): CA 54.388 54.388 55.913 -1.525 RESID 161 (E): CB 28.018 28.018 30.506 -2.488 RESID 161 (E): H 8.551 8.551 8.628 -0.077 RESID 162 (L): N 123.255 123.255 116.872 6.383 RESID 162 (L): HA 4.939 4.939 5.120 -0.181 RESID 162 (L): C 173.609 173.609 174.974 -1.365 RESID 162 (L): CA 50.918 50.918 53.585 -2.667 RESID 162 (L): CB 41.030 41.030 45.086 -4.056 RESID 162 (L): H 8.332 8.332 7.893 0.439 RESID 163 (T): N 115.587 115.587 112.240 3.347 RESID 163 (T): HA 4.536 4.536 4.742 -0.206 RESID 163 (T): C 170.428 170.428 172.987 -2.559 RESID 163 (T): CA 59.334 59.334 60.723 -1.389 RESID 163 (T): CB 68.883 68.883 71.760 -2.877 RESID 163 (T): H 8.541 8.541 7.989 0.552 RESID 164 (I): N 127.058 127.058 123.767 3.291 RESID 164 (I): HA 5.164 5.164 4.607 0.557 RESID 164 (I): CA 56.814 56.814 60.315 -3.501 RESID 164 (I): CB 37.130 37.130 40.150 -3.020 RESID 164 (I): H 8.871 8.871 8.603 0.268 RESID 165 (S): N 122.727 122.727 121.055 1.672 RESID 165 (S): HA 5.305 5.305 4.975 0.330 RESID 165 (S): CA 53.505 53.505 55.457 -1.952 RESID 165 (S): CB 61.937 61.937 65.013 -3.076 RESID 165 (S): H 9.327 9.327 8.700 0.627 RESID 166 (P): HA 4.320 4.320 4.645 -0.325 RESID 166 (P): C 170.973 170.973 175.270 -4.297 RESID 166 (P): CA 60.363 60.363 62.331 -1.968 RESID 166 (P): CB 29.866 29.866 32.380 -2.514 RESID 167 (A): N 120.909 120.909 123.545 -2.636 RESID 167 (A): HA 4.809 4.809 4.806 0.003 RESID 167 (A): CA 47.629 47.629 51.141 -3.512 RESID 167 (A): CB 20.021 20.021 21.264 -1.243 RESID 167 (A): H 8.258 8.258 8.177 0.081 RESID 168 (Y): N 117.928 117.928 119.834 -1.906 RESID 168 (Y): HA 5.123 5.123 4.973 0.150 RESID 168 (Y): C 171.450 171.450 174.539 -3.089 RESID 168 (Y): CA 53.412 53.412 56.757 -3.345 RESID 168 (Y): CB 40.023 40.023 41.947 -1.924 RESID 168 (Y): H 8.300 8.300 8.391 -0.091 RESID 169 (L): N 123.466 123.466 122.026 1.440 RESID 169 (L): HA 5.030 5.030 4.606 0.424 RESID 169 (L): C 172.024 172.024 174.564 -2.540 RESID 169 (L): CA 51.286 51.286 54.181 -2.895 RESID 169 (L): CB 42.944 42.944 44.667 -1.723 RESID 169 (L): H 9.295 9.295 8.617 0.678 RESID 170 (L): N 126.697 126.697 125.524 1.173 RESID 170 (L): HA 4.618 4.618 4.886 -0.268 RESID 170 (L): CA 50.887 50.887 53.038 -2.151 RESID 170 (L): CB 42.678 42.678 42.818 -0.140 RESID 170 (L): H 8.660 8.660 8.067 0.593 RESID 171 (W): N 124.921 124.921 124.976 -0.055 RESID 171 (W): HA 5.088 5.088 4.582 0.506 RESID 171 (W): C 172.381 172.381 176.867 -4.486 RESID 171 (W): CA 54.029 54.029 57.485 -3.456 RESID 171 (W): CB 28.203 28.203 30.180 -1.977 RESID 171 (W): H 8.373 8.373 8.638 -0.265 N HA C CA CB H RESID 6 (L): -3.435 0.534 -3.484 -2.834 -0.918 0.032 RESID 7 (V): 1.979 0.489 -1.773 -2.857 -3.108 1.022 RESID 8 (L): 4.120 0.571 -2.953 -3.231 -4.817 0.638 RESID 9 (D): 1.460 0.044 ----- -3.455 1.169 0.403 RESID 10 (P): ----- 0.478 -3.145 -1.506 -0.479 ----- RESID 11 (A): -2.200 -0.494 0.101 -1.488 -4.105 -0.615 RESID 12 (L): 1.341 -0.462 ----- -1.656 -6.326 0.291 RESID 13 (P): ----- -0.241 ----- -1.861 -3.054 ----- RESID 14 (A): -0.010 -0.067 -2.957 -2.792 -2.107 -0.108 RESID 15 (N): -3.516 -0.077 -3.338 -3.190 -3.362 0.035 RESID 16 (I): -0.064 -0.044 ----- -2.642 -4.069 -0.095 RESID 17 (T): 4.442 0.100 -1.399 -2.864 -0.802 0.567 RESID 18 (L): 1.044 -0.335 -1.919 -1.039 -2.494 0.376 RESID 19 (K): -4.026 -0.025 ----- -3.353 -2.702 -0.215 RESID 20 (D): -1.895 -0.129 -2.440 -0.439 -0.505 -0.645 RESID 21 (L): -2.676 0.009 ----- -3.086 -2.031 0.215 RESID 23 (S): -4.430 0.040 ----- -2.768 -2.610 -0.085 RESID 24 (L): 3.661 0.036 ----- -1.720 -1.131 0.254 RESID 25 (Y): -0.147 -0.358 ----- -1.875 0.035 0.750 RESID 26 (P): ----- 0.123 -1.702 -2.191 -2.458 ----- RESID 27 (S): -3.512 0.259 ----- -3.127 -2.515 0.343 RESID 28 (F): 2.762 -0.047 ----- -3.336 -5.840 0.412 RESID 29 (H): -3.352 -0.037 -3.896 -1.925 -2.599 -0.500 RESID 30 (S): -1.421 0.316 -1.414 -3.132 -1.790 0.067 RESID 31 (A): 3.569 -0.800 ----- -0.071 -4.341 0.424 RESID 32 (S): -0.353 -0.113 -1.775 -1.999 -2.183 0.667 RESID 33 (D): -1.529 -0.239 -2.439 -2.096 -2.169 0.058 RESID 34 (I): -1.889 0.726 -2.677 -3.426 -3.301 0.301 RESID 35 (F): 2.025 -0.178 ----- -2.820 -2.846 0.349 RESID 36 (N): -1.970 0.746 ----- -4.286 -2.717 -0.072 RESID 37 (V): -4.151 0.024 -2.909 -3.501 -1.659 0.470 RESID 38 (A): 3.491 -0.258 ----- -1.412 -3.954 0.804 RESID 39 (K): 2.952 -0.345 ----- -3.055 -1.872 0.769 RESID 40 (P): ----- -0.145 -1.796 -2.521 -2.693 ----- RESID 41 (K): -2.919 -0.469 ----- -0.759 -3.653 0.214 RESID 42 (N): -4.465 -0.160 ----- -1.521 -2.453 0.048 RESID 43 (P): ----- 0.102 -3.349 -1.919 -2.527 ----- RESID 44 (S): -0.727 -0.020 ----- -2.094 -2.509 -0.327 RESID 45 (T): 2.707 0.073 -2.958 -3.472 -3.040 0.718 RESID 46 (N): -3.073 0.212 -1.786 -2.937 -2.371 -0.271 RESID 47 (V): -3.057 -0.277 -1.181 -1.676 -3.479 0.155 RESID 48 (S): 2.019 0.195 ----- -1.777 -3.425 0.390 RESID 49 (V): 6.718 0.180 -3.063 -2.964 -5.932 0.779 RESID 50 (V): 4.233 -0.278 -2.544 -1.956 -4.961 0.917 RESID 51 (V): 3.946 -0.101 ----- -3.432 -3.870 -0.176 RESID 52 (F): -0.971 -0.153 ----- 1.767 -0.330 -0.857 RESID 53 (D): -0.665 -0.016 -2.080 -1.597 -3.175 0.828 RESID 54 (S): -0.800 0.292 ----- -3.081 -1.798 -0.236 RESID 55 (T): 2.101 -0.030 -2.640 -2.338 -2.767 0.460 RESID 56 (K): 4.471 -0.145 -2.189 -1.476 -2.771 0.633 RESID 57 (D): 0.542 -0.469 ----- -0.833 -4.359 0.041 RESID 58 (V): -0.517 -0.146 ----- -3.064 -2.913 0.137 RESID 59 (E): 1.434 -0.005 ----- -2.843 -2.259 -0.478 RESID 60 (D): 0.342 0.048 ----- -2.289 -2.464 -0.108 RESID 61 (A): 1.809 0.027 -1.207 -1.791 -0.309 0.682 RESID 62 (H): 0.597 -0.287 ----- -0.666 0.012 0.585 RESID 63 (S): 0.706 -0.053 -3.318 -1.193 -2.442 0.325 RESID 64 (G): -3.842 ----- ----- -3.486 ----- 0.072 RESID 65 (L): 1.105 -0.252 ----- -0.142 -1.042 -0.599 RESID 66 (L): -0.377 0.033 ----- -2.127 -0.233 0.173 RESID 67 (K): -2.095 -0.289 ----- -0.849 -3.256 -0.146 RESID 68 (G): -0.267 ----- -2.408 -2.232 ----- -0.482 RESID 69 (N): -0.664 -0.004 -2.396 -3.029 -3.789 -0.041 RESID 70 (S): -1.493 -0.004 -3.043 -2.884 -2.444 0.061 RESID 71 (R): -5.307 0.068 ----- -2.167 -0.251 -0.360 RESID 72 (Q): 1.800 0.011 -1.750 -1.746 -4.506 -0.164 RESID 73 (T): 3.425 -0.089 -2.378 -1.390 -2.670 0.482 RESID 74 (V): 4.371 0.687 -2.245 -2.688 -1.800 -0.440 RESID 75 (W): 0.577 -0.077 -2.740 -2.576 -2.084 0.138 RESID 76 (R): 0.776 0.542 ----- -3.705 -1.851 0.075 RESID 77 (G): 0.662 ----- -3.085 -1.140 ----- 0.315 RESID 78 (Y): -2.328 0.429 ----- -2.537 -3.399 0.138 RESID 79 (L): 0.864 0.623 -1.261 -3.854 -3.768 -0.244 RESID 80 (T): 1.736 0.884 -5.034 -4.664 -1.888 0.910 RESID 81 (T): -1.227 0.169 -1.494 -4.110 -1.222 -1.030 RESID 82 (D): 0.495 -0.133 ----- -3.459 -2.034 0.687 RESID 83 (K): -4.905 -0.477 -1.655 -2.918 -0.981 -0.592 RESID 84 (E): -2.396 -0.312 -1.649 -1.992 -3.140 -0.273 RESID 85 (V): -2.289 0.019 ----- -2.455 -3.741 -0.798 RESID 87 (G): -3.973 ----- -1.670 -1.584 ----- -0.153 RESID 88 (L): -4.793 0.161 ----- -2.363 -0.424 -0.722 RESID 89 (V): -3.314 0.237 ----- -3.534 -0.854 0.569 RESID 90 (L): 5.329 -0.474 -5.154 -0.019 -4.085 0.185 RESID 91 (M): 3.723 0.467 ----- -5.115 -3.691 -0.282 RESID 92 (Q): 2.541 -0.274 -2.888 -2.187 -2.416 0.371 RESID 93 (D): -6.219 -0.147 ----- -2.522 -2.366 0.158 RESID 94 (L): -4.014 0.936 ----- -3.732 -1.670 -0.339 RESID 95 (A): -3.364 -0.079 -2.765 -2.791 -0.696 0.481 RESID 96 (F): 1.246 0.005 -2.274 -2.143 -4.711 0.970 RESID 97 (L): 2.704 0.617 -2.386 -4.280 -2.030 0.651 RESID 98 (S): -0.525 0.152 ----- -2.073 -2.229 0.806 RESID 99 (G): -1.275 ----- ----- -2.184 ----- 0.327 RESID 100 (F): -5.123 -0.136 ----- -4.263 -2.967 -0.987 RESID 101 (P): ----- -0.063 ----- -1.043 -1.747 ----- RESID 102 (P): ----- 0.228 -2.816 -3.260 -3.293 ----- RESID 103 (T): -3.190 -0.109 ----- -2.951 -2.691 -0.877 RESID 104 (F): 0.706 -0.436 ----- -1.993 -4.837 0.222 RESID 105 (K): -0.562 -0.188 -2.968 -3.018 -2.014 0.032 RESID 106 (E): -3.327 0.171 ----- -3.687 -1.959 -0.151 RESID 107 (T): 1.637 0.206 ----- -0.264 -4.430 0.254 RESID 108 (N): 0.930 -0.191 -2.111 -1.711 -2.869 0.453 RESID 109 (Q): -1.476 -0.095 -3.013 -3.349 -2.639 -0.024 RESID 110 (L): -0.091 -0.500 -3.955 -2.694 -0.980 -0.838 RESID 111 (K): -2.884 -0.416 ----- -1.729 -1.865 0.449 RESID 112 (T): -1.124 -0.425 -2.130 -0.436 -2.345 -0.180 RESID 113 (K): -3.170 0.011 -2.661 -3.858 -2.787 -0.685 RESID 114 (L): -2.475 -0.058 ----- -3.026 -2.490 -0.179 RESID 115 (P): ----- 0.091 -2.711 -2.207 -2.959 ----- RESID 116 (E): 3.109 0.291 ----- -3.399 -2.247 0.118 RESID 117 (N): 0.244 -0.135 -3.783 -1.901 -3.617 0.299 RESID 118 (L): -0.899 -0.234 ----- -0.855 -1.033 -0.217 RESID 119 (S): 0.609 -0.713 -2.138 0.613 -3.411 0.481 RESID 120 (S): -6.136 0.017 ----- -4.728 -2.659 -0.244 RESID 121 (K): -1.806 0.220 -1.447 -2.194 1.054 -0.519 RESID 122 (V): -2.920 0.486 ----- -3.787 -1.711 -0.115 RESID 123 (K): 4.190 -0.020 -0.961 -2.520 -2.828 0.436 RESID 124 (L): 5.024 -0.244 -3.268 -2.112 -3.315 0.399 RESID 125 (L): 7.056 -0.359 -1.295 -0.684 -2.077 0.469 RESID 126 (Q): -4.853 -0.203 ----- -3.955 -0.727 -0.707 RESID 127 (L): 1.074 -0.295 ----- -2.506 -3.476 -0.003 RESID 128 (Y): 5.093 0.304 ----- -4.808 -4.525 0.564 RESID 129 (S): -1.413 -0.203 ----- -8.540 -2.871 -0.364 RESID 130 (E): 2.949 -0.353 -0.852 0.098 -4.357 0.824 RESID 131 (A): -2.441 -0.205 -2.173 -2.466 -2.853 -0.059 RESID 132 (S): -5.200 -0.842 -3.069 -1.796 -3.303 -0.563 RESID 133 (V): -8.000 0.355 -2.242 -3.934 -1.160 -0.144 RESID 134 (A): 0.451 0.188 ----- -3.443 -2.159 0.903 RESID 135 (L): 6.984 -0.609 ----- 10.382 -1.651 0.508 RESID 136 (L): 8.184 0.213 -3.339 -3.872 -4.134 1.508 RESID 137 (K): -1.169 0.518 ----- -3.164 -0.338 0.321 RESID 138 (L): 7.156 -0.114 -2.944 -2.541 -3.473 0.556 RESID 139 (N): 6.623 -0.339 -0.712 -0.327 -4.878 -0.453 RESID 140 (N): -2.172 -0.054 ----- -2.873 -2.604 1.063 RESID 141 (P): ----- -0.279 ----- -1.290 -3.783 ----- RESID 142 (K): -4.250 0.148 -3.190 -4.235 -2.809 -0.090 RESID 143 (D): 0.031 0.159 ----- -2.740 -1.767 -0.380 RESID 144 (F): -1.075 -0.411 ----- -1.581 -2.758 0.269 RESID 145 (Q): 0.145 0.153 -1.720 -2.045 -2.908 0.166 RESID 146 (E): -1.608 -0.102 -2.868 -2.728 -2.504 0.283 RESID 147 (L): -1.264 -0.021 ----- -3.655 -1.825 -0.368 RESID 148 (N): -0.138 0.120 ----- -3.338 -1.401 -0.341 RESID 149 (K): 1.292 -0.117 ----- -1.165 -1.731 0.228 RESID 150 (Q): -1.049 0.007 ----- -2.470 -2.714 0.394 RESID 151 (T): 1.875 -0.105 ----- -2.381 -2.303 -0.376 RESID 152 (K): 0.392 -0.349 -1.565 -0.982 -3.870 0.248 RESID 153 (K): -3.309 0.051 -2.954 -2.817 -2.801 -0.535 RESID 154 (N): -0.506 0.041 ----- -1.757 -3.004 -0.604 RESID 155 (M): -0.132 -0.074 -3.326 -3.389 -2.847 -0.013 RESID 156 (T): -0.435 0.053 -1.181 -3.663 -1.635 -0.479 RESID 157 (I): -1.586 -0.235 -2.531 -1.711 -2.945 -0.442 RESID 158 (D): 1.686 -0.037 -3.378 -2.658 -3.332 0.122 RESID 159 (G): 0.335 ----- ----- -2.634 ----- 0.029 RESID 160 (K): -1.078 0.036 -2.782 -2.023 -3.727 0.181 RESID 161 (E): -1.611 -0.487 -2.353 -1.525 -2.488 -0.077 RESID 162 (L): 6.383 -0.181 -1.365 -2.667 -4.056 0.439 RESID 163 (T): 3.347 -0.206 -2.559 -1.389 -2.877 0.552 RESID 164 (I): 3.291 0.557 ----- -3.501 -3.020 0.268 RESID 165 (S): 1.672 0.330 ----- -1.952 -3.076 0.627 RESID 166 (P): ----- -0.325 -4.297 -1.968 -2.514 ----- RESID 167 (A): -2.636 0.003 ----- -3.512 -1.243 0.081 RESID 168 (Y): -1.906 0.150 -3.089 -3.345 -1.924 -0.091 RESID 169 (L): 1.440 0.424 -2.540 -2.895 -1.723 0.678 RESID 170 (L): 1.173 -0.268 ----- -2.151 -0.140 0.593 RESID 171 (W): -0.055 0.506 -4.486 -3.456 -1.977 -0.265 DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 155 Average Difference: 0.130 +/- 3.098 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 159 Average Difference: 0.013 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 2.653 ppm Count: 87 Average Difference: 2.486 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 2.852 ppm Count: 165 Average Difference: 2.384 +/- 1.571 ppm DATA CS_STAT_INFO CB RMS: 2.848 ppm Count: 159 Average Difference: 2.548 +/- 1.277 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 155 Average Difference: -0.103 +/- 0.476 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 122.768 -7.097 RESID 5 (M): HA 5.358 5.358 4.689 0.669 RESID 5 (M): C 171.746 171.746 174.162 -2.416 RESID 5 (M): CA 51.440 51.440 54.660 -3.220 RESID 5 (M): CB 33.375 33.375 35.415 -2.040 RESID 5 (M): H 8.283 8.283 7.732 0.551 RESID 6 (L): N 117.137 117.137 125.120 -7.983 RESID 6 (L): HA 5.142 5.142 4.715 0.427 RESID 6 (L): C 172.261 172.261 176.264 -4.003 RESID 6 (L): CA 50.824 50.824 54.085 -3.261 RESID 6 (L): CB 43.167 43.167 42.898 0.269 RESID 6 (L): H 8.686 8.686 8.622 0.064 RESID 7 (V): N 120.735 120.735 117.854 2.881 RESID 7 (V): HA 4.865 4.865 4.354 0.511 RESID 7 (V): C 172.221 172.221 174.483 -2.262 RESID 7 (V): CA 58.057 58.057 60.455 -2.398 RESID 7 (V): CB 31.724 31.724 34.941 -3.217 RESID 7 (V): H 9.037 9.037 8.392 0.645 RESID 8 (L): N 127.265 127.265 117.840 9.425 RESID 8 (L): HA 5.023 5.023 4.768 0.255 RESID 8 (L): C 171.788 171.788 174.542 -2.754 RESID 8 (L): CA 51.347 51.347 52.721 -1.374 RESID 8 (L): CB 41.164 41.164 44.365 -3.201 RESID 8 (L): H 9.268 9.268 8.225 1.043 RESID 9 (D): N 121.012 121.012 118.949 2.063 RESID 9 (D): HA 4.909 4.909 4.867 0.042 RESID 9 (D): CA 47.124 47.124 50.535 -3.412 RESID 9 (D): CB 42.409 42.409 41.479 0.930 RESID 9 (D): H 7.994 7.994 7.862 0.132 RESID 10 (P): HA 5.291 5.291 4.500 0.791 RESID 10 (P): C 172.808 172.808 175.259 -2.451 RESID 10 (P): CA 60.590 60.590 62.208 -1.618 RESID 10 (P): CB 32.641 32.641 32.922 -0.281 RESID 11 (A): N 117.635 117.635 121.463 -3.828 RESID 11 (A): HA 4.142 4.142 4.572 -0.430 RESID 11 (A): C 176.261 176.261 176.501 -0.240 RESID 11 (A): CA 49.568 49.568 51.796 -2.228 RESID 11 (A): CB 17.008 17.008 19.445 -2.437 RESID 11 (A): H 7.596 7.596 8.216 -0.620 RESID 12 (L): N 120.438 120.438 125.143 -4.705 RESID 12 (L): HA 4.373 4.373 4.467 -0.094 RESID 12 (L): CA 50.650 50.650 53.861 -3.211 RESID 12 (L): CB 38.144 38.144 41.590 -3.446 RESID 12 (L): H 8.534 8.534 8.435 0.099 RESID 13 (P): HA 4.324 4.324 4.529 -0.205 RESID 13 (P): CA 60.434 60.434 62.313 -1.879 RESID 13 (P): CB 29.851 29.851 32.393 -2.542 RESID 14 (A): N 123.184 123.184 121.093 2.091 RESID 14 (A): HA 4.020 4.020 4.186 -0.166 RESID 14 (A): C 174.793 174.793 177.858 -3.065 RESID 14 (A): CA 51.423 51.423 53.716 -2.293 RESID 14 (A): CB 16.195 16.195 18.365 -2.170 RESID 14 (A): H 8.455 8.455 8.347 0.108 RESID 15 (N): N 111.259 111.259 115.412 -4.153 RESID 15 (N): HA 4.521 4.521 4.681 -0.160 RESID 15 (N): C 172.375 172.375 174.503 -2.128 RESID 15 (N): CA 50.473 50.473 53.211 -2.738 RESID 15 (N): CB 34.851 34.851 38.455 -3.604 RESID 15 (N): H 8.012 8.012 8.386 -0.374 RESID 16 (I): N 121.194 121.194 119.692 1.502 RESID 16 (I): HA 4.212 4.212 4.353 -0.141 RESID 16 (I): CA 57.399 57.399 59.665 -2.266 RESID 16 (I): CB 34.110 34.110 40.479 -6.369 RESID 16 (I): H 7.367 7.367 7.524 -0.157 RESID 17 (T): N 117.674 117.674 111.162 6.512 RESID 17 (T): HA 4.710 4.710 4.558 0.152 RESID 17 (T): C 173.078 173.078 174.812 -1.734 RESID 17 (T): CA 57.222 57.222 60.076 -2.854 RESID 17 (T): CB 69.717 69.717 71.554 -1.837 RESID 17 (T): H 8.577 8.577 7.868 0.709 RESID 18 (L): N 121.057 121.057 120.466 0.591 RESID 18 (L): HA 3.908 3.908 4.019 -0.111 RESID 18 (L): C 176.674 176.674 178.542 -1.868 RESID 18 (L): CA 55.664 55.664 57.563 -1.899 RESID 18 (L): CB 39.586 39.586 42.039 -2.453 RESID 18 (L): H 8.778 8.778 8.501 0.277 RESID 19 (K): N 115.813 115.813 118.050 -2.237 RESID 19 (K): HA 4.024 4.024 4.141 -0.117 RESID 19 (K): CA 55.761 55.761 58.712 -2.951 RESID 19 (K): CB 29.572 29.572 32.027 -2.455 RESID 19 (K): H 7.850 7.850 8.128 -0.278 RESID 20 (D): N 116.001 116.001 117.832 -1.831 RESID 20 (D): HA 4.666 4.666 4.619 0.047 RESID 20 (D): C 174.838 174.838 178.407 -3.569 RESID 20 (D): CA 52.567 52.567 55.479 -2.912 RESID 20 (D): CB 40.229 40.229 41.164 -0.935 RESID 20 (D): H 7.498 7.498 7.565 -0.067 RESID 21 (L): N 121.133 121.133 123.356 -2.223 RESID 21 (L): HA 4.147 4.147 4.279 -0.132 RESID 21 (L): CA 57.000 57.000 59.884 -2.884 RESID 21 (L): CB 38.071 38.071 40.438 -2.367 RESID 21 (L): H 7.695 7.695 7.440 0.255 RESID 23 (S): N 110.815 110.815 115.620 -4.805 RESID 23 (S): HA 4.214 4.214 4.219 -0.005 RESID 23 (S): CA 57.932 57.932 61.486 -3.554 RESID 23 (S): CB 60.396 60.396 63.103 -2.707 RESID 23 (S): H 7.532 7.532 7.645 -0.113 RESID 24 (L): N 121.943 121.943 117.923 4.020 RESID 24 (L): HA 4.126 4.126 4.143 -0.017 RESID 24 (L): CA 53.663 53.663 55.252 -1.589 RESID 24 (L): CB 41.869 41.869 43.319 -1.450 RESID 24 (L): H 7.348 7.348 7.344 0.004 RESID 25 (Y): N 116.328 116.328 117.150 -0.822 RESID 25 (Y): HA 4.591 4.591 4.971 -0.380 RESID 25 (Y): CA 52.362 52.362 55.198 -2.836 RESID 25 (Y): CB 37.213 37.213 37.723 -0.510 RESID 25 (Y): H 7.966 7.966 7.718 0.248 RESID 26 (P): HA 4.590 4.590 4.508 0.082 RESID 26 (P): C 176.422 176.422 178.330 -1.908 RESID 26 (P): CA 62.659 62.659 65.000 -2.341 RESID 26 (P): CB 29.398 29.398 32.085 -2.687 RESID 27 (S): N 111.342 111.342 113.115 -1.773 RESID 27 (S): HA 4.613 4.613 4.569 0.043 RESID 27 (S): CA 57.586 57.586 60.511 -2.925 RESID 27 (S): CB 60.346 60.346 63.040 -2.694 RESID 27 (S): H 8.830 8.830 8.601 0.229 RESID 28 (F): N 122.984 122.984 119.007 3.977 RESID 28 (F): HA 4.992 4.992 4.911 0.081 RESID 28 (F): CA 52.579 52.579 56.624 -4.045 RESID 28 (F): CB 32.661 32.661 39.420 -6.759 RESID 28 (F): H 8.753 8.753 8.520 0.233 RESID 29 (H): N 116.556 116.556 119.114 -2.558 RESID 29 (H): HA 4.298 4.298 4.338 -0.040 RESID 29 (H): C 172.282 172.282 175.617 -3.335 RESID 29 (H): CA 55.941 55.941 59.118 -3.177 RESID 29 (H): CB 26.656 26.656 29.527 -2.871 RESID 29 (H): H 7.451 7.451 7.656 -0.205 RESID 30 (S): N 115.482 115.482 114.300 1.182 RESID 30 (S): HA 4.611 4.611 4.400 0.211 RESID 30 (S): C 171.589 171.589 174.947 -3.358 RESID 30 (S): CA 55.239 55.239 58.957 -3.718 RESID 30 (S): CB 60.267 60.267 63.013 -2.746 RESID 30 (S): H 8.696 8.696 7.734 0.962 RESID 31 (A): N 125.327 125.327 124.130 1.197 RESID 31 (A): HA 3.312 3.312 4.409 -1.097 RESID 31 (A): CA 50.502 50.502 52.080 -1.578 RESID 31 (A): CB 16.312 16.312 19.668 -3.356 RESID 31 (A): H 7.605 7.605 7.411 0.194 RESID 32 (S): N 115.142 115.142 114.158 0.984 RESID 32 (S): HA 4.487 4.487 4.586 -0.099 RESID 32 (S): C 171.869 171.869 173.618 -1.749 RESID 32 (S): CA 55.612 55.612 58.152 -2.540 RESID 32 (S): CB 62.147 62.147 63.876 -1.729 RESID 32 (S): H 8.949 8.949 8.525 0.424 RESID 33 (D): N 116.955 116.955 120.417 -3.462 RESID 33 (D): HA 4.680 4.680 4.842 -0.162 RESID 33 (D): C 170.979 170.979 174.133 -3.154 RESID 33 (D): CA 51.502 51.502 53.709 -2.207 RESID 33 (D): CB 41.889 41.889 44.530 -2.641 RESID 33 (D): H 7.385 7.385 7.520 -0.135 RESID 34 (I): N 116.837 116.837 119.364 -2.527 RESID 34 (I): HA 5.268 5.268 4.872 0.396 RESID 34 (I): C 170.527 170.527 173.413 -2.886 RESID 34 (I): CA 56.469 56.469 60.196 -3.727 RESID 34 (I): CB 38.344 38.344 41.596 -3.252 RESID 34 (I): H 8.690 8.690 8.209 0.481 RESID 35 (F): N 121.424 121.424 124.820 -3.396 RESID 35 (F): HA 4.841 4.841 4.791 0.050 RESID 35 (F): CA 52.947 52.947 56.658 -3.711 RESID 35 (F): CB 37.924 37.924 43.928 -6.003 RESID 35 (F): H 8.404 8.404 8.781 -0.377 RESID 36 (N): N 119.667 119.667 121.377 -1.710 RESID 36 (N): HA 5.837 5.837 5.380 0.457 RESID 36 (N): CA 49.167 49.167 52.369 -3.202 RESID 36 (N): CB 37.068 37.068 40.059 -2.991 RESID 36 (N): H 8.672 8.672 8.505 0.167 RESID 37 (V): N 115.079 115.079 119.921 -4.842 RESID 37 (V): HA 4.596 4.596 4.623 -0.027 RESID 37 (V): C 171.184 171.184 173.496 -2.312 RESID 37 (V): CA 56.363 56.363 59.504 -3.141 RESID 37 (V): CB 33.592 33.592 35.777 -2.185 RESID 37 (V): H 8.621 8.621 8.654 -0.033 RESID 38 (A): N 125.075 125.075 122.997 2.078 RESID 38 (A): HA 4.633 4.633 4.624 0.009 RESID 38 (A): CA 49.472 49.472 52.111 -2.639 RESID 38 (A): CB 16.330 16.330 19.705 -3.375 RESID 38 (A): H 9.006 9.006 8.251 0.755 RESID 39 (K): N 123.664 123.664 120.810 2.854 RESID 39 (K): HA 4.102 4.102 4.329 -0.227 RESID 39 (K): CA 52.225 52.225 55.334 -3.109 RESID 39 (K): CB 30.399 30.399 32.903 -2.504 RESID 39 (K): H 8.643 8.643 8.014 0.629 RESID 40 (P): HA 4.177 4.177 4.354 -0.177 RESID 40 (P): C 175.007 175.007 176.714 -1.707 RESID 40 (P): CA 62.383 62.383 64.278 -1.895 RESID 40 (P): CB 29.300 29.300 32.116 -2.816 RESID 41 (K): N 114.666 114.666 114.109 0.557 RESID 41 (K): HA 4.057 4.057 4.543 -0.486 RESID 41 (K): CA 55.027 55.027 55.728 -0.701 RESID 41 (K): CB 28.854 28.854 33.108 -4.254 RESID 41 (K): H 8.419 8.419 8.041 0.378 RESID 42 (N): N 115.006 115.006 119.203 -4.197 RESID 42 (N): HA 4.989 4.989 5.102 -0.113 RESID 42 (N): CA 49.233 49.233 51.000 -1.767 RESID 42 (N): CB 36.682 36.682 39.709 -3.027 RESID 42 (N): H 7.729 7.729 7.560 0.169 RESID 43 (P): HA 4.666 4.666 4.589 0.077 RESID 43 (P): C 174.156 174.156 177.789 -3.633 RESID 43 (P): CA 62.235 62.235 64.283 -2.048 RESID 43 (P): CB 29.268 29.268 32.083 -2.815 RESID 44 (S): N 114.353 114.353 114.604 -0.251 RESID 44 (S): HA 4.394 4.394 4.327 0.067 RESID 44 (S): CA 57.157 57.157 60.154 -2.997 RESID 44 (S): CB 60.850 60.850 63.728 -2.878 RESID 44 (S): H 7.792 7.792 8.102 -0.310 RESID 45 (T): N 115.368 115.368 114.212 1.156 RESID 45 (T): HA 4.670 4.670 4.540 0.130 RESID 45 (T): C 169.565 169.565 173.389 -3.824 RESID 45 (T): CA 57.454 57.454 60.458 -3.004 RESID 45 (T): CB 68.685 68.685 70.957 -2.272 RESID 45 (T): H 8.221 8.221 7.548 0.673 RESID 46 (N): N 117.971 117.971 125.423 -7.452 RESID 46 (N): HA 5.710 5.710 4.867 0.843 RESID 46 (N): C 172.576 172.576 174.690 -2.114 RESID 46 (N): CA 49.495 49.495 54.072 -4.577 RESID 46 (N): CB 39.429 39.429 39.413 0.015 RESID 46 (N): H 8.367 8.367 8.816 -0.449 RESID 47 (V): N 112.298 112.298 115.163 -2.865 RESID 47 (V): HA 4.795 4.795 4.999 -0.204 RESID 47 (V): C 172.889 172.889 174.091 -1.202 RESID 47 (V): CA 57.475 57.475 59.308 -1.833 RESID 47 (V): CB 31.807 31.807 34.778 -2.971 RESID 47 (V): H 9.272 9.272 8.979 0.293 RESID 48 (S): N 115.257 115.257 113.237 2.020 RESID 48 (S): HA 5.449 5.449 5.250 0.199 RESID 48 (S): CA 55.515 55.515 57.028 -1.513 RESID 48 (S): CB 62.916 62.916 66.320 -3.405 RESID 48 (S): H 8.654 8.654 7.837 0.817 RESID 49 (V): N 125.395 125.395 118.429 6.966 RESID 49 (V): HA 4.428 4.428 4.302 0.126 RESID 49 (V): C 170.803 170.803 174.490 -3.687 RESID 49 (V): CA 58.323 58.323 60.925 -2.602 RESID 49 (V): CB 29.861 29.861 34.604 -4.743 RESID 49 (V): H 9.252 9.252 8.503 0.749 RESID 50 (V): N 126.413 126.413 123.194 3.219 RESID 50 (V): HA 4.361 4.361 4.560 -0.199 RESID 50 (V): C 172.270 172.270 174.747 -2.477 RESID 50 (V): CA 58.197 58.197 59.694 -1.497 RESID 50 (V): CB 30.261 30.261 34.973 -4.712 RESID 50 (V): H 9.011 9.011 8.144 0.867 RESID 51 (V): N 123.363 123.363 121.360 2.003 RESID 51 (V): HA 4.357 4.357 4.117 0.240 RESID 51 (V): CA 58.109 58.109 60.762 -2.653 RESID 51 (V): CB 31.150 31.150 34.347 -3.197 RESID 51 (V): H 7.801 7.801 7.705 0.096 RESID 52 (F): N 121.151 121.151 123.389 -2.238 RESID 52 (F): HA 4.704 4.704 4.799 -0.095 RESID 52 (F): CA 58.898 58.898 56.953 1.945 RESID 52 (F): CB 41.250 41.250 41.287 -0.037 RESID 52 (F): H 8.161 8.161 8.898 -0.737 RESID 53 (D): N 118.329 118.329 119.363 -1.034 RESID 53 (D): HA 4.746 4.746 4.667 0.079 RESID 53 (D): C 173.974 173.974 176.091 -2.117 RESID 53 (D): CA 53.111 53.111 55.958 -2.847 RESID 53 (D): CB 39.429 39.429 42.332 -2.903 RESID 53 (D): H 9.893 9.893 8.917 0.976 RESID 54 (S): N 109.050 109.050 109.207 -0.157 RESID 54 (S): HA 4.955 4.955 4.603 0.352 RESID 54 (S): CA 54.130 54.130 57.676 -3.546 RESID 54 (S): CB 64.123 64.123 64.563 -0.440 RESID 54 (S): H 7.555 7.555 7.564 -0.009 RESID 55 (T): N 118.117 118.117 112.977 5.140 RESID 55 (T): HA 3.915 3.915 4.309 -0.394 RESID 55 (T): C 173.501 173.501 174.801 -1.300 RESID 55 (T): CA 63.359 63.359 63.805 -0.446 RESID 55 (T): CB 65.638 65.638 68.522 -2.884 RESID 55 (T): H 8.995 8.995 8.595 0.400 RESID 56 (K): N 123.226 123.226 121.114 2.112 RESID 56 (K): HA 4.043 4.043 4.216 -0.173 RESID 56 (K): C 175.347 175.347 178.428 -3.081 RESID 56 (K): CA 56.367 56.367 58.892 -2.525 RESID 56 (K): CB 29.485 29.485 32.858 -3.373 RESID 56 (K): H 8.161 8.161 7.735 0.426 RESID 57 (D): N 117.820 117.820 121.236 -3.416 RESID 57 (D): HA 4.365 4.365 4.284 0.081 RESID 57 (D): CA 54.503 54.503 57.498 -2.995 RESID 57 (D): CB 38.058 38.058 40.362 -2.304 RESID 57 (D): H 7.593 7.593 7.773 -0.180 RESID 58 (V): N 120.383 120.383 118.383 2.000 RESID 58 (V): HA 2.424 2.424 2.685 -0.261 RESID 58 (V): CA 62.988 62.988 66.459 -3.471 RESID 58 (V): CB 28.487 28.487 31.083 -2.596 RESID 58 (V): H 7.281 7.281 7.885 -0.604 RESID 59 (E): N 121.261 121.261 118.960 2.301 RESID 59 (E): HA 3.914 3.914 3.870 0.044 RESID 59 (E): CA 56.938 56.938 60.268 -3.330 RESID 59 (E): CB 26.582 26.582 29.221 -2.639 RESID 59 (E): H 7.922 7.922 8.489 -0.567 RESID 60 (D): N 120.765 120.765 119.923 0.842 RESID 60 (D): HA 4.369 4.369 4.344 0.025 RESID 60 (D): CA 54.626 54.626 56.934 -2.308 RESID 60 (D): CB 37.835 37.835 40.501 -2.666 RESID 60 (D): H 8.255 8.255 7.751 0.504 RESID 61 (A): N 123.491 123.491 120.856 2.635 RESID 61 (A): HA 4.175 4.175 4.042 0.133 RESID 61 (A): C 177.885 177.885 179.009 -1.124 RESID 61 (A): CA 52.569 52.569 54.274 -1.705 RESID 61 (A): CB 17.796 17.796 17.947 -0.151 RESID 61 (A): H 7.935 7.935 7.704 0.231 RESID 62 (H): N 118.694 118.694 117.856 0.838 RESID 62 (H): HA 4.079 4.079 4.459 -0.380 RESID 62 (H): CA 56.731 56.731 57.934 -1.204 RESID 62 (H): CB 29.333 29.333 29.669 -0.336 RESID 62 (H): H 8.624 8.624 7.581 1.043 RESID 63 (S): N 114.190 114.190 115.084 -0.894 RESID 63 (S): HA 4.126 4.126 3.995 0.131 RESID 63 (S): C 173.876 173.876 177.341 -3.465 RESID 63 (S): CA 58.749 58.749 61.375 -2.626 RESID 63 (S): CB 60.292 60.292 62.752 -2.460 RESID 63 (S): H 8.560 8.560 8.612 -0.052 RESID 64 (G): N 106.617 106.617 107.950 -1.333 RESID 64 (G): CA 43.351 43.351 46.683 -3.332 RESID 64 (G): H 7.738 7.738 7.668 0.070 RESID 65 (L): N 122.000 122.000 119.571 2.429 RESID 65 (L): HA 4.186 4.186 4.643 -0.457 RESID 65 (L): CA 53.439 53.439 53.502 -0.063 RESID 65 (L): CB 39.948 39.948 42.259 -2.311 RESID 65 (L): H 7.369 7.369 7.701 -0.332 RESID 66 (L): N 122.177 122.177 123.331 -1.154 RESID 66 (L): HA 4.247 4.247 4.166 0.081 RESID 66 (L): CA 53.191 53.191 55.096 -1.905 RESID 66 (L): CB 39.403 39.403 39.574 -0.171 RESID 66 (L): H 8.018 8.018 7.553 0.465 RESID 67 (K): N 120.859 120.859 120.591 0.268 RESID 67 (K): HA 4.260 4.260 4.569 -0.309 RESID 67 (K): CA 54.161 54.161 54.976 -0.815 RESID 67 (K): CB 30.273 30.273 34.038 -3.765 RESID 67 (K): H 8.029 8.029 8.146 -0.117 RESID 68 (G): N 108.599 108.599 110.479 -1.880 RESID 68 (G): C 171.281 171.281 173.929 -2.648 RESID 68 (G): CA 43.012 43.012 44.991 -1.979 RESID 68 (G): H 8.079 8.079 8.532 -0.453 RESID 69 (N): N 118.693 118.693 120.437 -1.744 RESID 69 (N): HA 4.769 4.769 4.846 -0.077 RESID 69 (N): C 172.672 172.672 173.253 -0.581 RESID 69 (N): CA 50.211 50.211 53.369 -3.158 RESID 69 (N): CB 36.333 36.333 39.355 -3.022 RESID 69 (N): H 8.276 8.276 8.038 0.238 RESID 70 (S): N 116.155 116.155 117.547 -1.392 RESID 70 (S): HA 4.431 4.431 4.654 -0.223 RESID 70 (S): C 172.217 172.217 174.681 -2.464 RESID 70 (S): CA 56.233 56.233 57.695 -1.462 RESID 70 (S): CB 61.116 61.116 65.647 -4.531 RESID 70 (S): H 8.280 8.280 8.256 0.024 RESID 71 (R): N 121.725 121.725 120.781 0.944 RESID 71 (R): HA 4.314 4.314 4.622 -0.308 RESID 71 (R): CA 53.637 53.637 55.267 -1.631 RESID 71 (R): CB 27.639 27.639 28.176 -0.537 RESID 71 (R): H 8.374 8.374 8.617 -0.243 RESID 72 (Q): N 120.077 120.077 120.155 -0.078 RESID 72 (Q): HA 4.484 4.484 4.476 0.008 RESID 72 (Q): C 172.511 172.511 173.700 -1.189 RESID 72 (Q): CA 52.943 52.943 54.855 -1.912 RESID 72 (Q): CB 28.004 28.004 31.956 -3.952 RESID 72 (Q): H 7.830 7.830 8.163 -0.333 RESID 73 (T): N 120.260 120.260 113.710 6.550 RESID 73 (T): HA 4.397 4.397 4.427 -0.030 RESID 73 (T): C 170.462 170.462 172.517 -2.055 RESID 73 (T): CA 59.792 59.792 61.054 -1.262 RESID 73 (T): CB 67.064 67.064 70.637 -3.573 RESID 73 (T): H 8.737 8.737 8.145 0.592 RESID 74 (V): N 123.902 123.902 119.471 4.431 RESID 74 (V): HA 5.110 5.110 4.658 0.452 RESID 74 (V): C 171.930 171.930 174.314 -2.384 RESID 74 (V): CA 57.518 57.518 60.042 -2.524 RESID 74 (V): CB 31.688 31.688 33.909 -2.221 RESID 74 (V): H 7.921 7.921 8.194 -0.273 RESID 75 (W): N 127.148 127.148 125.407 1.741 RESID 75 (W): HA 4.999 4.999 5.090 -0.091 RESID 75 (W): C 172.241 172.241 175.452 -3.211 RESID 75 (W): CA 52.870 52.870 54.497 -1.627 RESID 75 (W): CB 30.682 30.682 31.559 -0.877 RESID 75 (W): H 9.143 9.143 8.966 0.177 RESID 76 (R): N 121.619 121.619 125.105 -3.486 RESID 76 (R): HA 4.750 4.750 4.041 0.709 RESID 76 (R): CA 53.132 53.132 56.262 -3.130 RESID 76 (R): CB 29.524 29.524 29.566 -0.042 RESID 76 (R): H 8.860 8.860 9.255 -0.395 RESID 77 (G): N 110.567 110.567 109.093 1.474 RESID 77 (G): C 168.772 168.772 172.560 -3.788 RESID 77 (G): CA 43.608 43.608 44.628 -1.020 RESID 77 (G): H 8.122 8.122 7.698 0.424 RESID 78 (Y): N 116.722 116.722 119.297 -2.575 RESID 78 (Y): HA 5.562 5.562 4.741 0.821 RESID 78 (Y): CA 53.865 53.865 57.004 -3.139 RESID 78 (Y): CB 39.626 39.626 39.774 -0.148 RESID 78 (Y): H 8.867 8.867 8.967 -0.100 RESID 79 (L): N 120.628 120.628 124.369 -3.741 RESID 79 (L): HA 5.577 5.577 4.592 0.985 RESID 79 (L): C 174.574 174.574 177.707 -3.133 RESID 79 (L): CA 50.530 50.530 55.256 -4.726 RESID 79 (L): CB 42.181 42.181 40.894 1.288 RESID 79 (L): H 8.853 8.853 8.233 0.620 RESID 80 (T): N 116.583 116.583 119.629 -3.046 RESID 80 (T): HA 5.573 5.573 4.839 0.734 RESID 80 (T): C 169.369 169.369 175.125 -5.756 RESID 80 (T): CA 56.194 56.194 60.068 -3.874 RESID 80 (T): CB 68.561 68.561 70.235 -1.674 RESID 80 (T): H 9.725 9.725 8.227 1.498 RESID 81 (T): N 113.045 113.045 112.889 0.156 RESID 81 (T): HA 4.479 4.479 4.288 0.191 RESID 81 (T): C 173.143 173.143 174.122 -0.979 RESID 81 (T): CA 58.641 58.641 62.499 -3.858 RESID 81 (T): CB 67.617 67.617 69.249 -1.633 RESID 81 (T): H 7.320 7.320 8.337 -1.017 RESID 82 (D): N 125.143 125.143 125.071 0.072 RESID 82 (D): HA 4.443 4.443 4.763 -0.320 RESID 82 (D): CA 51.987 51.987 54.898 -2.911 RESID 82 (D): CB 39.157 39.157 41.347 -2.190 RESID 82 (D): H 8.314 8.314 8.148 0.166 RESID 83 (K): N 119.224 119.224 125.798 -6.574 RESID 83 (K): HA 3.693 3.693 4.049 -0.356 RESID 83 (K): C 174.124 174.124 176.010 -1.886 RESID 83 (K): CA 52.998 52.998 56.536 -3.538 RESID 83 (K): CB 30.318 30.318 31.100 -0.782 RESID 83 (K): H 7.810 7.810 8.860 -1.050 RESID 84 (E): N 119.676 119.676 119.784 -0.108 RESID 84 (E): HA 4.130 4.130 4.422 -0.292 RESID 84 (E): C 173.418 173.418 175.357 -1.939 RESID 84 (E): CA 54.334 54.334 56.361 -2.026 RESID 84 (E): CB 27.270 27.270 30.934 -3.664 RESID 84 (E): H 8.167 8.167 8.031 0.136 RESID 85 (V): N 118.088 118.088 120.780 -2.692 RESID 85 (V): HA 4.362 4.362 4.416 -0.054 RESID 85 (V): CA 56.822 56.822 58.922 -2.100 RESID 85 (V): CB 30.761 30.761 34.610 -3.849 RESID 85 (V): H 6.917 6.917 7.621 -0.704 RESID 87 (G): N 107.536 107.536 112.473 -4.937 RESID 87 (G): C 172.179 172.179 174.403 -2.224 RESID 87 (G): CA 43.267 43.267 44.687 -1.420 RESID 87 (G): H 8.391 8.391 8.491 -0.100 RESID 88 (L): N 118.801 118.801 122.613 -3.812 RESID 88 (L): HA 4.438 4.438 4.041 0.397 RESID 88 (L): CA 52.462 52.462 55.700 -3.238 RESID 88 (L): CB 40.821 40.821 41.698 -0.877 RESID 88 (L): H 7.177 7.177 7.778 -0.601 RESID 89 (V): N 121.225 121.225 125.398 -4.173 RESID 89 (V): HA 4.329 4.329 4.170 0.159 RESID 89 (V): CA 58.514 58.514 61.849 -3.335 RESID 89 (V): CB 31.884 31.884 32.646 -0.762 RESID 89 (V): H 8.753 8.753 8.550 0.203 RESID 90 (L): N 129.266 129.266 127.540 1.726 RESID 90 (L): HA 4.055 4.055 4.866 -0.811 RESID 90 (L): C 171.746 171.746 177.470 -5.724 RESID 90 (L): CA 53.465 53.465 55.160 -1.695 RESID 90 (L): CB 40.119 40.119 43.212 -3.092 RESID 90 (L): H 8.620 8.620 8.571 0.049 RESID 91 (M): N 126.101 126.101 121.032 5.069 RESID 91 (M): HA 4.816 4.816 4.481 0.335 RESID 91 (M): CA 50.407 50.407 55.145 -4.738 RESID 91 (M): CB 28.765 28.765 32.437 -3.672 RESID 91 (M): H 8.290 8.290 8.105 0.185 RESID 92 (Q): N 122.413 122.413 115.516 6.897 RESID 92 (Q): HA 3.929 3.929 4.268 -0.339 RESID 92 (Q): C 172.421 172.421 173.453 -1.032 RESID 92 (Q): CA 55.740 55.740 55.458 0.282 RESID 92 (Q): CB 26.456 26.456 30.912 -4.456 RESID 92 (Q): H 8.730 8.730 8.383 0.347 RESID 93 (D): N 112.856 112.856 114.484 -1.628 RESID 93 (D): HA 4.479 4.479 4.271 0.208 RESID 93 (D): CA 51.111 51.111 54.538 -3.427 RESID 93 (D): CB 38.499 38.499 40.309 -1.810 RESID 93 (D): H 8.557 8.557 7.404 1.153 RESID 94 (L): N 117.181 117.181 121.644 -4.463 RESID 94 (L): HA 5.355 5.355 4.688 0.667 RESID 94 (L): CA 49.765 49.765 53.827 -4.062 RESID 94 (L): CB 44.663 44.663 43.202 1.461 RESID 94 (L): H 7.141 7.141 7.623 -0.482 RESID 95 (A): N 117.634 117.634 123.923 -6.289 RESID 95 (A): HA 4.536 4.536 4.914 -0.378 RESID 95 (A): C 171.930 171.930 175.202 -3.272 RESID 95 (A): CA 48.787 48.787 50.650 -1.863 RESID 95 (A): CB 20.585 20.585 22.586 -2.001 RESID 95 (A): H 8.338 8.338 7.725 0.613 RESID 96 (F): N 117.026 117.026 117.688 -0.662 RESID 96 (F): HA 5.582 5.582 5.564 0.018 RESID 96 (F): C 172.303 172.303 175.200 -2.897 RESID 96 (F): CA 54.620 54.620 57.324 -2.704 RESID 96 (F): CB 39.480 39.480 43.403 -3.922 RESID 96 (F): H 9.148 9.148 8.449 0.699 RESID 97 (L): N 125.544 125.544 120.416 5.128 RESID 97 (L): HA 5.507 5.507 4.728 0.779 RESID 97 (L): C 172.103 172.103 174.168 -2.065 RESID 97 (L): CA 50.340 50.340 54.727 -4.387 RESID 97 (L): CB 44.055 44.055 46.790 -2.735 RESID 97 (L): H 9.727 9.727 8.341 1.386 RESID 98 (S): N 119.966 119.966 117.713 2.253 RESID 98 (S): HA 5.017 5.017 4.136 0.881 RESID 98 (S): CA 54.697 54.697 56.599 -1.902 RESID 98 (S): CB 63.504 63.504 65.330 -1.826 RESID 98 (S): H 9.377 9.377 7.916 1.461 RESID 99 (G): N 106.873 106.873 108.900 -2.027 RESID 99 (G): CA 42.725 42.725 45.398 -2.673 RESID 99 (G): H 8.611 8.611 8.313 0.298 RESID 100 (F): N 113.203 113.203 118.381 -5.178 RESID 100 (F): HA 4.573 4.573 4.656 -0.083 RESID 100 (F): CA 49.925 49.925 53.316 -3.391 RESID 100 (F): CB 34.871 34.871 37.116 -2.245 RESID 100 (F): H 6.247 6.247 6.488 -0.241 RESID 101 (P): HA 4.668 4.668 4.834 -0.166 RESID 101 (P): CA 60.482 60.482 61.985 -1.503 RESID 101 (P): CB 29.545 29.545 31.114 -1.569 RESID 102 (P): HA 4.800 4.800 4.529 0.271 RESID 102 (P): C 173.889 173.889 177.108 -3.219 RESID 102 (P): CA 61.121 61.121 64.273 -3.152 RESID 102 (P): CB 28.396 28.396 32.096 -3.700 RESID 103 (T): N 107.723 107.723 113.112 -5.389 RESID 103 (T): HA 4.032 4.032 4.242 -0.210 RESID 103 (T): CA 59.347 59.347 61.807 -2.460 RESID 103 (T): CB 65.694 65.694 67.635 -1.941 RESID 103 (T): H 7.083 7.083 8.264 -1.181 RESID 104 (F): N 120.962 120.962 121.242 -0.280 RESID 104 (F): HA 4.450 4.450 4.677 -0.227 RESID 104 (F): CA 55.302 55.302 57.642 -2.340 RESID 104 (F): CB 36.013 36.013 41.425 -5.412 RESID 104 (F): H 7.658 7.658 7.654 0.004 RESID 105 (K): N 121.498 121.498 120.113 1.385 RESID 105 (K): HA 4.469 4.469 4.562 -0.093 RESID 105 (K): C 172.995 172.995 174.966 -1.971 RESID 105 (K): CA 53.096 53.096 55.880 -2.784 RESID 105 (K): CB 32.327 32.327 32.654 -0.327 RESID 105 (K): H 8.578 8.578 8.249 0.329 RESID 106 (E): N 116.935 116.935 120.389 -3.454 RESID 106 (E): HA 4.870 4.870 4.480 0.390 RESID 106 (E): CA 51.743 51.743 55.523 -3.780 RESID 106 (E): CB 30.364 30.364 32.135 -1.770 RESID 106 (E): H 7.630 7.630 8.416 -0.786 RESID 107 (T): N 119.621 119.621 111.466 8.155 RESID 107 (T): HA 4.079 4.079 4.293 -0.214 RESID 107 (T): CA 65.559 65.559 64.975 0.584 RESID 107 (T): CB 64.256 64.256 69.260 -5.004 RESID 107 (T): H 8.999 8.999 8.410 0.589 RESID 108 (N): N 118.158 118.158 119.114 -0.956 RESID 108 (N): HA 4.325 4.325 4.507 -0.182 RESID 108 (N): C 174.526 174.526 177.025 -2.499 RESID 108 (N): CA 53.805 53.805 56.327 -2.522 RESID 108 (N): CB 35.373 35.373 38.509 -3.136 RESID 108 (N): H 8.955 8.955 8.279 0.676 RESID 109 (Q): N 117.945 117.945 118.977 -1.032 RESID 109 (Q): HA 4.061 4.061 3.974 0.087 RESID 109 (Q): C 175.146 175.146 178.079 -2.933 RESID 109 (Q): CA 55.349 55.349 58.653 -3.304 RESID 109 (Q): CB 26.637 26.637 27.673 -1.036 RESID 109 (Q): H 7.373 7.373 8.492 -1.119 RESID 110 (L): N 117.444 117.444 117.162 0.282 RESID 110 (L): HA 3.638 3.638 4.431 -0.793 RESID 110 (L): C 174.946 174.946 178.174 -3.228 RESID 110 (L): CA 54.047 54.047 57.178 -3.131 RESID 110 (L): CB 39.059 39.059 41.237 -2.178 RESID 110 (L): H 6.911 6.911 8.026 -1.115 RESID 111 (K): N 117.394 117.394 117.672 -0.278 RESID 111 (K): HA 3.486 3.486 4.074 -0.588 RESID 111 (K): CA 57.653 57.653 58.724 -1.071 RESID 111 (K): CB 30.445 30.445 32.241 -1.796 RESID 111 (K): H 8.114 8.114 7.894 0.220 RESID 112 (T): N 107.342 107.342 109.706 -2.364 RESID 112 (T): HA 4.087 4.087 4.444 -0.357 RESID 112 (T): C 172.243 172.243 175.778 -3.535 RESID 112 (T): CA 61.479 61.479 63.044 -1.565 RESID 112 (T): CB 66.694 66.694 70.075 -3.381 RESID 112 (T): H 7.261 7.261 7.758 -0.497 RESID 113 (K): N 118.725 118.725 123.805 -5.080 RESID 113 (K): HA 4.470 4.470 4.369 0.102 RESID 113 (K): C 173.361 173.361 176.697 -3.336 RESID 113 (K): CA 51.574 51.574 55.097 -3.523 RESID 113 (K): CB 30.634 30.634 30.786 -0.152 RESID 113 (K): H 7.190 7.190 8.394 -1.204 RESID 114 (L): N 119.469 119.469 121.899 -2.430 RESID 114 (L): HA 4.140 4.140 4.452 -0.312 RESID 114 (L): CA 50.674 50.674 53.644 -2.970 RESID 114 (L): CB 39.043 39.043 41.352 -2.309 RESID 114 (L): H 7.116 7.116 7.815 -0.699 RESID 115 (P): HA 4.572 4.572 4.432 0.140 RESID 115 (P): C 175.325 175.325 176.504 -1.179 RESID 115 (P): CA 60.048 60.048 64.340 -4.292 RESID 115 (P): CB 29.583 29.583 32.652 -3.069 RESID 116 (E): N 125.753 125.753 114.239 11.514 RESID 116 (E): HA 4.115 4.115 4.253 -0.138 RESID 116 (E): CA 56.958 56.958 57.133 -0.175 RESID 116 (E): CB 26.981 26.981 29.521 -2.541 RESID 116 (E): H 9.130 9.130 8.093 1.037 RESID 117 (N): N 115.318 115.318 121.525 -6.207 RESID 117 (N): HA 4.375 4.375 4.516 -0.141 RESID 117 (N): C 172.675 172.675 177.100 -4.425 RESID 117 (N): CA 52.663 52.663 55.655 -2.992 RESID 117 (N): CB 34.637 34.637 37.865 -3.228 RESID 117 (N): H 8.767 8.767 8.513 0.254 RESID 118 (L): N 117.316 117.316 118.679 -1.363 RESID 118 (L): HA 4.347 4.347 4.371 -0.024 RESID 118 (L): CA 53.577 53.577 54.822 -1.245 RESID 118 (L): CB 41.273 41.273 41.542 -0.269 RESID 118 (L): H 7.445 7.445 7.946 -0.501 RESID 119 (S): N 113.505 113.505 112.958 0.547 RESID 119 (S): HA 3.871 3.871 4.625 -0.754 RESID 119 (S): C 172.947 172.947 174.863 -1.916 RESID 119 (S): CA 58.516 58.516 57.778 0.738 RESID 119 (S): CB 60.179 60.179 63.138 -2.959 RESID 119 (S): H 8.545 8.545 8.031 0.514 RESID 120 (S): N 111.486 111.486 117.987 -6.501 RESID 120 (S): HA 4.345 4.345 4.411 -0.066 RESID 120 (S): CA 57.020 57.020 61.212 -4.192 RESID 120 (S): CB 60.870 60.870 63.529 -2.659 RESID 120 (S): H 7.889 7.889 7.835 0.054 RESID 121 (K): N 118.294 118.294 118.192 0.102 RESID 121 (K): HA 4.615 4.615 4.588 0.027 RESID 121 (K): C 173.510 173.510 175.483 -1.973 RESID 121 (K): CA 54.200 54.200 56.158 -1.958 RESID 121 (K): CB 33.891 33.891 33.262 0.629 RESID 121 (K): H 7.632 7.632 8.470 -0.838 RESID 122 (V): N 110.300 110.300 116.386 -6.086 RESID 122 (V): HA 5.213 5.213 4.430 0.783 RESID 122 (V): CA 55.452 55.452 60.857 -5.405 RESID 122 (V): CB 33.601 33.601 33.107 0.494 RESID 122 (V): H 7.308 7.308 7.492 -0.184 RESID 123 (K): N 119.285 119.285 117.340 1.945 RESID 123 (K): HA 4.556 4.556 4.654 -0.098 RESID 123 (K): C 173.165 173.165 174.808 -1.643 RESID 123 (K): CA 51.695 51.695 53.758 -2.063 RESID 123 (K): CB 32.894 32.894 35.881 -2.987 RESID 123 (K): H 8.740 8.740 8.475 0.265 RESID 124 (L): N 126.921 126.921 122.434 4.487 RESID 124 (L): HA 4.127 4.127 4.291 -0.164 RESID 124 (L): C 172.462 172.462 176.472 -4.010 RESID 124 (L): CA 52.549 52.549 55.569 -3.021 RESID 124 (L): CB 39.328 39.328 42.812 -3.484 RESID 124 (L): H 9.050 9.050 8.660 0.390 RESID 125 (L): N 126.099 126.099 119.469 6.630 RESID 125 (L): HA 4.317 4.317 4.601 -0.284 RESID 125 (L): C 173.981 173.981 175.860 -1.879 RESID 125 (L): CA 53.464 53.464 54.505 -1.041 RESID 125 (L): CB 39.649 39.649 42.349 -2.700 RESID 125 (L): H 8.681 8.681 8.329 0.352 RESID 126 (Q): N 113.030 113.030 119.147 -6.117 RESID 126 (Q): HA 4.371 4.371 4.431 -0.060 RESID 126 (Q): CA 52.134 52.134 55.990 -3.856 RESID 126 (Q): CB 31.027 31.027 30.934 0.093 RESID 126 (Q): H 7.044 7.044 7.883 -0.839 RESID 127 (L): N 126.206 126.206 124.192 2.014 RESID 127 (L): HA 4.475 4.475 4.520 -0.045 RESID 127 (L): CA 52.003 52.003 54.861 -2.858 RESID 127 (L): CB 42.676 42.676 43.132 -0.456 RESID 127 (L): H 8.423 8.423 8.077 0.346 RESID 128 (Y): N 127.886 127.886 127.429 0.457 RESID 128 (Y): HA 4.921 4.921 4.457 0.464 RESID 128 (Y): CA 54.184 54.184 59.015 -4.831 RESID 128 (Y): CB 34.272 34.272 38.600 -4.329 RESID 128 (Y): H 9.060 9.060 8.410 0.650 RESID 129 (S): N 120.191 120.191 120.008 0.183 RESID 129 (S): HA 4.039 4.039 4.463 -0.424 RESID 129 (S): CA 52.327 52.327 59.387 -7.060 RESID 129 (S): CB 60.236 60.236 63.056 -2.820 RESID 129 (S): H 8.673 8.673 8.827 -0.154 RESID 130 (E): N 121.619 121.619 115.899 5.720 RESID 130 (E): HA 4.197 4.197 4.484 -0.287 RESID 130 (E): C 174.506 174.506 175.236 -0.730 RESID 130 (E): CA 56.326 56.326 56.507 -0.181 RESID 130 (E): CB 26.352 26.352 30.443 -4.091 RESID 130 (E): H 9.215 9.215 8.220 0.995 RESID 131 (A): N 119.654 119.654 124.116 -4.462 RESID 131 (A): HA 4.445 4.445 4.472 -0.027 RESID 131 (A): C 173.627 173.627 176.751 -3.124 RESID 131 (A): CA 48.899 48.899 51.660 -2.761 RESID 131 (A): CB 17.914 17.914 19.595 -1.681 RESID 131 (A): H 7.482 7.482 8.176 -0.694 RESID 132 (S): N 112.146 112.146 115.322 -3.176 RESID 132 (S): HA 3.798 3.798 4.668 -0.870 RESID 132 (S): C 170.185 170.185 173.296 -3.111 RESID 132 (S): CA 56.274 56.274 57.884 -1.610 RESID 132 (S): CB 58.940 58.940 62.780 -3.840 RESID 132 (S): H 7.971 7.971 8.254 -0.283 RESID 133 (V): N 113.757 113.757 118.582 -4.825 RESID 133 (V): HA 5.276 5.276 4.567 0.709 RESID 133 (V): C 171.163 171.163 173.759 -2.596 RESID 133 (V): CA 56.800 56.800 61.467 -4.667 RESID 133 (V): CB 34.311 34.311 35.923 -1.612 RESID 133 (V): H 7.553 7.553 7.717 -0.164 RESID 134 (A): N 125.522 125.522 123.739 1.783 RESID 134 (A): HA 5.484 5.484 5.401 0.083 RESID 134 (A): CA 47.415 47.415 50.858 -3.443 RESID 134 (A): CB 20.194 20.194 22.748 -2.554 RESID 134 (A): H 9.717 9.717 8.577 1.140 RESID 135 (L): N 124.257 124.257 119.266 4.991 RESID 135 (L): HA 4.671 4.671 5.076 -0.405 RESID 135 (L): CA 63.200 63.200 53.708 9.492 RESID 135 (L): CB 42.726 42.726 43.329 -0.603 RESID 135 (L): H 8.939 8.939 8.587 0.352 RESID 136 (L): N 125.422 125.422 118.355 7.067 RESID 136 (L): HA 4.979 4.979 4.608 0.371 RESID 136 (L): C 171.568 171.568 174.546 -2.978 RESID 136 (L): CA 49.953 49.953 53.711 -3.758 RESID 136 (L): CB 42.798 42.798 47.147 -4.349 RESID 136 (L): H 9.236 9.236 8.619 0.617 RESID 137 (K): N 120.142 120.142 120.903 -0.761 RESID 137 (K): HA 5.012 5.012 4.876 0.136 RESID 137 (K): CA 51.398 51.398 54.839 -3.441 RESID 137 (K): CB 33.145 33.145 34.199 -1.054 RESID 137 (K): H 8.807 8.807 8.231 0.576 RESID 138 (L): N 128.557 128.557 124.685 3.872 RESID 138 (L): HA 4.273 4.273 4.517 -0.244 RESID 138 (L): C 173.512 173.512 175.884 -2.372 RESID 138 (L): CA 52.289 52.289 55.293 -3.004 RESID 138 (L): CB 39.208 39.208 42.528 -3.320 RESID 138 (L): H 8.717 8.717 8.085 0.632 RESID 139 (N): N 122.417 122.417 119.195 3.222 RESID 139 (N): HA 4.332 4.332 4.531 -0.199 RESID 139 (N): C 173.325 173.325 175.123 -1.798 RESID 139 (N): CA 52.778 52.778 54.527 -1.749 RESID 139 (N): CB 34.957 34.957 39.029 -4.072 RESID 139 (N): H 8.156 8.156 8.750 -0.594 RESID 140 (N): N 117.053 117.053 115.400 1.653 RESID 140 (N): HA 5.035 5.035 5.098 -0.063 RESID 140 (N): CA 47.711 47.711 51.554 -3.843 RESID 140 (N): CB 37.855 37.855 40.991 -3.136 RESID 140 (N): H 9.065 9.065 7.823 1.242 RESID 141 (P): HA 4.204 4.204 4.262 -0.058 RESID 141 (P): CA 62.720 62.720 63.587 -0.868 RESID 141 (P): CB 28.283 28.283 31.678 -3.395 RESID 142 (K): N 116.432 116.432 120.781 -4.349 RESID 142 (K): HA 4.207 4.207 4.089 0.118 RESID 142 (K): C 175.296 175.296 176.537 -1.241 RESID 142 (K): CA 55.710 55.710 57.354 -1.644 RESID 142 (K): CB 29.504 29.504 32.957 -3.453 RESID 142 (K): H 8.096 8.096 7.390 0.706 RESID 143 (D): N 118.624 118.624 119.480 -0.856 RESID 143 (D): HA 4.578 4.578 4.310 0.268 RESID 143 (D): CA 53.559 53.559 55.847 -2.288 RESID 143 (D): CB 38.271 38.271 40.172 -1.901 RESID 143 (D): H 8.263 8.263 8.549 -0.286 RESID 144 (F): N 120.181 120.181 119.957 0.224 RESID 144 (F): HA 3.794 3.794 4.124 -0.330 RESID 144 (F): CA 60.081 60.081 61.403 -1.322 RESID 144 (F): CB 36.538 36.538 39.191 -2.654 RESID 144 (F): H 7.802 7.802 7.633 0.169 RESID 145 (Q): N 116.568 116.568 117.855 -1.287 RESID 145 (Q): HA 3.996 3.996 3.675 0.321 RESID 145 (Q): C 175.416 175.416 177.815 -2.399 RESID 145 (Q): CA 56.261 56.261 59.327 -3.066 RESID 145 (Q): CB 25.574 25.574 27.916 -2.341 RESID 145 (Q): H 8.160 8.160 8.861 -0.701 RESID 146 (E): N 118.425 118.425 119.477 -1.052 RESID 146 (E): HA 4.079 4.079 4.051 0.028 RESID 146 (E): C 176.044 176.044 178.936 -2.892 RESID 146 (E): CA 55.748 55.748 59.034 -3.286 RESID 146 (E): CB 27.020 27.020 29.209 -2.189 RESID 146 (E): H 7.687 7.687 8.131 -0.444 RESID 147 (L): N 119.274 119.274 121.491 -2.217 RESID 147 (L): HA 3.974 3.974 3.983 -0.009 RESID 147 (L): CA 54.492 54.492 57.837 -3.345 RESID 147 (L): CB 39.483 39.483 41.358 -1.875 RESID 147 (L): H 7.906 7.906 8.274 -0.368 RESID 148 (N): N 115.796 115.796 115.440 0.356 RESID 148 (N): HA 4.416 4.416 4.371 0.045 RESID 148 (N): CA 51.937 51.937 55.739 -3.802 RESID 148 (N): CB 37.015 37.015 39.132 -2.117 RESID 148 (N): H 7.831 7.831 7.891 -0.060 RESID 149 (K): N 118.676 118.676 117.161 1.515 RESID 149 (K): HA 4.213 4.213 4.443 -0.230 RESID 149 (K): CA 54.505 54.505 55.034 -0.529 RESID 149 (K): CB 30.369 30.369 31.760 -1.391 RESID 149 (K): H 7.563 7.563 7.671 -0.108 RESID 150 (Q): N 119.042 119.042 121.705 -2.663 RESID 150 (Q): HA 4.244 4.244 4.278 -0.034 RESID 150 (Q): CA 53.800 53.800 56.188 -2.388 RESID 150 (Q): CB 26.378 26.378 29.339 -2.961 RESID 150 (Q): H 7.916 7.916 8.399 -0.483 RESID 151 (T): N 113.584 113.584 118.166 -4.582 RESID 151 (T): HA 4.249 4.249 4.191 0.058 RESID 151 (T): CA 60.157 60.157 62.750 -2.593 RESID 151 (T): CB 66.718 66.718 67.696 -0.978 RESID 151 (T): H 8.035 8.035 8.442 -0.407 RESID 152 (K): N 121.773 121.773 121.528 0.245 RESID 152 (K): HA 4.262 4.262 4.595 -0.333 RESID 152 (K): C 174.612 174.612 175.944 -1.332 RESID 152 (K): CA 54.295 54.295 54.610 -0.315 RESID 152 (K): CB 30.028 30.028 33.680 -3.652 RESID 152 (K): H 8.072 8.072 7.616 0.456 RESID 153 (K): N 119.573 119.573 120.938 -1.365 RESID 153 (K): HA 4.217 4.217 4.240 -0.023 RESID 153 (K): C 173.729 173.729 176.731 -3.002 RESID 153 (K): CA 54.498 54.498 56.462 -1.964 RESID 153 (K): CB 29.906 29.906 32.709 -2.803 RESID 153 (K): H 8.035 8.035 8.340 -0.305 RESID 154 (N): N 116.954 116.954 117.797 -0.843 RESID 154 (N): HA 4.769 4.769 4.638 0.131 RESID 154 (N): CA 51.500 51.500 53.197 -1.697 RESID 154 (N): CB 36.417 36.417 39.395 -2.978 RESID 154 (N): H 8.115 8.115 8.452 -0.337 RESID 155 (M): N 121.588 121.588 116.838 4.750 RESID 155 (M): HA 4.728 4.728 4.853 -0.125 RESID 155 (M): C 171.622 171.622 174.465 -2.843 RESID 155 (M): CA 52.041 52.041 54.769 -2.728 RESID 155 (M): CB 31.515 31.515 35.706 -4.191 RESID 155 (M): H 8.247 8.247 8.321 -0.074 RESID 156 (T): N 112.525 112.525 110.877 1.648 RESID 156 (T): HA 5.246 5.246 5.205 0.041 RESID 156 (T): C 171.869 171.869 173.143 -1.274 RESID 156 (T): CA 57.090 57.090 60.579 -3.489 RESID 156 (T): CB 70.166 70.166 71.782 -1.616 RESID 156 (T): H 7.868 7.868 8.259 -0.391 RESID 157 (I): N 118.302 118.302 120.186 -1.884 RESID 157 (I): HA 4.239 4.239 4.397 -0.158 RESID 157 (I): C 172.628 172.628 174.758 -2.130 RESID 157 (I): CA 59.052 59.052 60.724 -1.672 RESID 157 (I): CB 39.243 39.243 42.048 -2.805 RESID 157 (I): H 8.386 8.386 8.778 -0.392 RESID 158 (D): N 128.218 128.218 126.039 2.179 RESID 158 (D): HA 4.337 4.337 4.369 -0.032 RESID 158 (D): C 173.321 173.321 176.577 -3.256 RESID 158 (D): CA 52.762 52.762 56.131 -3.369 RESID 158 (D): CB 37.115 37.115 40.138 -3.023 RESID 158 (D): H 9.300 9.300 9.138 0.162 RESID 159 (G): N 102.560 102.560 101.687 0.873 RESID 159 (G): CA 42.883 42.883 45.102 -2.219 RESID 159 (G): H 8.469 8.469 8.309 0.160 RESID 160 (K): N 121.770 121.770 120.563 1.207 RESID 160 (K): HA 4.566 4.566 4.687 -0.121 RESID 160 (K): C 172.868 172.868 175.071 -2.203 RESID 160 (K): CA 52.688 52.688 54.794 -2.106 RESID 160 (K): CB 30.130 30.130 34.671 -4.541 RESID 160 (K): H 8.034 8.034 8.203 -0.169 RESID 161 (E): N 123.150 123.150 118.418 4.732 RESID 161 (E): HA 4.266 4.266 5.279 -1.013 RESID 161 (E): C 173.610 173.610 176.281 -2.671 RESID 161 (E): CA 54.388 54.388 55.455 -1.067 RESID 161 (E): CB 28.018 28.018 32.034 -4.016 RESID 161 (E): H 8.551 8.551 8.380 0.171 RESID 162 (L): N 123.255 123.255 117.858 5.397 RESID 162 (L): HA 4.939 4.939 4.591 0.348 RESID 162 (L): C 173.609 173.609 176.176 -2.567 RESID 162 (L): CA 50.918 50.918 54.105 -3.187 RESID 162 (L): CB 41.030 41.030 46.250 -5.220 RESID 162 (L): H 8.332 8.332 7.812 0.520 RESID 163 (T): N 115.587 115.587 113.100 2.487 RESID 163 (T): HA 4.536 4.536 4.566 -0.030 RESID 163 (T): C 170.428 170.428 172.826 -2.398 RESID 163 (T): CA 59.334 59.334 61.434 -2.100 RESID 163 (T): CB 68.883 68.883 71.454 -2.571 RESID 163 (T): H 8.541 8.541 7.814 0.727 RESID 164 (I): N 127.058 127.058 123.370 3.688 RESID 164 (I): HA 5.164 5.164 4.368 0.796 RESID 164 (I): CA 56.814 56.814 60.478 -3.664 RESID 164 (I): CB 37.130 37.130 40.083 -2.953 RESID 164 (I): H 8.871 8.871 8.682 0.189 RESID 165 (S): N 122.727 122.727 119.342 3.385 RESID 165 (S): HA 5.305 5.305 4.849 0.456 RESID 165 (S): CA 53.505 53.505 55.389 -1.883 RESID 165 (S): CB 61.937 61.937 64.141 -2.204 RESID 165 (S): H 9.327 9.327 8.180 1.147 RESID 166 (P): HA 4.320 4.320 4.352 -0.032 RESID 166 (P): C 170.973 170.973 175.336 -4.363 RESID 166 (P): CA 60.363 60.363 62.076 -1.713 RESID 166 (P): CB 29.866 29.866 32.320 -2.454 RESID 167 (A): N 120.909 120.909 119.709 1.200 RESID 167 (A): HA 4.809 4.809 4.939 -0.130 RESID 167 (A): CA 47.629 47.629 51.620 -3.991 RESID 167 (A): CB 20.021 20.021 21.927 -1.906 RESID 167 (A): H 8.258 8.258 7.827 0.431 RESID 168 (Y): N 117.928 117.928 121.286 -3.358 RESID 168 (Y): HA 5.123 5.123 5.289 -0.166 RESID 168 (Y): C 171.450 171.450 174.714 -3.264 RESID 168 (Y): CA 53.412 53.412 55.622 -2.210 RESID 168 (Y): CB 40.023 40.023 42.089 -2.066 RESID 168 (Y): H 8.300 8.300 8.036 0.264 RESID 169 (L): N 123.466 123.466 123.259 0.207 RESID 169 (L): HA 5.030 5.030 4.723 0.307 RESID 169 (L): C 172.024 172.024 175.146 -3.122 RESID 169 (L): CA 51.286 51.286 54.695 -3.409 RESID 169 (L): CB 42.944 42.944 42.625 0.319 RESID 169 (L): H 9.295 9.295 8.699 0.596 RESID 170 (L): N 126.697 126.697 126.784 -0.087 RESID 170 (L): HA 4.618 4.618 4.839 -0.221 RESID 170 (L): CA 50.887 50.887 54.227 -3.340 RESID 170 (L): CB 42.678 42.678 44.957 -2.279 RESID 170 (L): H 8.660 8.660 8.500 0.160 RESID 171 (W): N 124.921 124.921 122.838 2.083 RESID 171 (W): HA 5.088 5.088 5.580 -0.492 RESID 171 (W): C 172.381 172.381 174.669 -2.288 RESID 171 (W): CA 54.029 54.029 56.079 -2.050 RESID 171 (W): CB 28.203 28.203 31.630 -3.427 RESID 171 (W): H 8.373 8.373 8.274 0.099 N HA C CA CB H RESID 6 (L): -7.983 0.427 -4.003 -3.261 0.269 0.064 RESID 7 (V): 2.881 0.511 -2.262 -2.398 -3.217 0.645 RESID 8 (L): 9.425 0.255 -2.754 -1.374 -3.201 1.043 RESID 9 (D): 2.063 0.042 ----- -3.412 0.930 0.132 RESID 10 (P): ----- 0.791 -2.451 -1.618 -0.281 ----- RESID 11 (A): -3.828 -0.430 -0.240 -2.228 -2.437 -0.620 RESID 12 (L): -4.705 -0.094 ----- -3.211 -3.446 0.099 RESID 13 (P): ----- -0.205 ----- -1.879 -2.542 ----- RESID 14 (A): 2.091 -0.166 -3.065 -2.293 -2.170 0.108 RESID 15 (N): -4.153 -0.160 -2.128 -2.738 -3.604 -0.374 RESID 16 (I): 1.502 -0.141 ----- -2.266 -6.369 -0.157 RESID 17 (T): 6.512 0.152 -1.734 -2.854 -1.837 0.709 RESID 18 (L): 0.591 -0.111 -1.868 -1.899 -2.453 0.277 RESID 19 (K): -2.237 -0.117 ----- -2.951 -2.455 -0.278 RESID 20 (D): -1.831 0.047 -3.569 -2.912 -0.935 -0.067 RESID 21 (L): -2.223 -0.132 ----- -2.884 -2.367 0.255 RESID 23 (S): -4.805 -0.005 ----- -3.554 -2.707 -0.113 RESID 24 (L): 4.020 -0.017 ----- -1.589 -1.450 0.004 RESID 25 (Y): -0.822 -0.380 ----- -2.836 -0.510 0.248 RESID 26 (P): ----- 0.082 -1.908 -2.341 -2.687 ----- RESID 27 (S): -1.773 0.043 ----- -2.925 -2.694 0.229 RESID 28 (F): 3.977 0.081 ----- -4.045 -6.759 0.233 RESID 29 (H): -2.558 -0.040 -3.335 -3.177 -2.871 -0.205 RESID 30 (S): 1.182 0.211 -3.358 -3.718 -2.746 0.962 RESID 31 (A): 1.197 -1.097 ----- -1.578 -3.356 0.194 RESID 32 (S): 0.984 -0.099 -1.749 -2.540 -1.729 0.424 RESID 33 (D): -3.462 -0.162 -3.154 -2.207 -2.641 -0.135 RESID 34 (I): -2.527 0.396 -2.886 -3.727 -3.252 0.481 RESID 35 (F): -3.396 0.050 ----- -3.711 -6.003 -0.377 RESID 36 (N): -1.710 0.457 ----- -3.202 -2.991 0.167 RESID 37 (V): -4.842 -0.027 -2.312 -3.141 -2.185 -0.033 RESID 38 (A): 2.078 0.009 ----- -2.639 -3.375 0.755 RESID 39 (K): 2.854 -0.227 ----- -3.109 -2.504 0.629 RESID 40 (P): ----- -0.177 -1.707 -1.895 -2.816 ----- RESID 41 (K): 0.557 -0.486 ----- -0.701 -4.254 0.378 RESID 42 (N): -4.197 -0.113 ----- -1.767 -3.027 0.169 RESID 43 (P): ----- 0.077 -3.633 -2.048 -2.815 ----- RESID 44 (S): -0.251 0.067 ----- -2.997 -2.878 -0.310 RESID 45 (T): 1.156 0.130 -3.824 -3.004 -2.272 0.673 RESID 46 (N): -7.452 0.843 -2.114 -4.577 0.015 -0.449 RESID 47 (V): -2.865 -0.204 -1.202 -1.833 -2.971 0.293 RESID 48 (S): 2.020 0.199 ----- -1.513 -3.405 0.817 RESID 49 (V): 6.966 0.126 -3.687 -2.602 -4.743 0.749 RESID 50 (V): 3.219 -0.199 -2.477 -1.497 -4.712 0.867 RESID 51 (V): 2.003 0.240 ----- -2.653 -3.197 0.096 RESID 52 (F): -2.238 -0.095 ----- 1.945 -0.037 -0.737 RESID 53 (D): -1.034 0.079 -2.117 -2.847 -2.903 0.976 RESID 54 (S): -0.157 0.352 ----- -3.546 -0.440 -0.009 RESID 55 (T): 5.140 -0.394 -1.300 -0.446 -2.884 0.400 RESID 56 (K): 2.112 -0.173 -3.081 -2.525 -3.373 0.426 RESID 57 (D): -3.416 0.081 ----- -2.995 -2.304 -0.180 RESID 58 (V): 2.000 -0.261 ----- -3.471 -2.596 -0.604 RESID 59 (E): 2.301 0.044 ----- -3.330 -2.639 -0.567 RESID 60 (D): 0.842 0.025 ----- -2.308 -2.666 0.504 RESID 61 (A): 2.635 0.133 -1.124 -1.705 -0.151 0.231 RESID 62 (H): 0.838 -0.380 ----- -1.204 -0.336 1.043 RESID 63 (S): -0.894 0.131 -3.465 -2.626 -2.460 -0.052 RESID 64 (G): -1.333 ----- ----- -3.332 ----- 0.070 RESID 65 (L): 2.429 -0.457 ----- -0.063 -2.311 -0.332 RESID 66 (L): -1.154 0.081 ----- -1.905 -0.171 0.465 RESID 67 (K): 0.268 -0.309 ----- -0.815 -3.765 -0.117 RESID 68 (G): -1.880 ----- -2.648 -1.979 ----- -0.453 RESID 69 (N): -1.744 -0.077 -0.581 -3.158 -3.022 0.238 RESID 70 (S): -1.392 -0.223 -2.464 -1.462 -4.531 0.024 RESID 71 (R): 0.944 -0.308 ----- -1.631 -0.537 -0.243 RESID 72 (Q): -0.078 0.008 -1.189 -1.912 -3.952 -0.333 RESID 73 (T): 6.550 -0.030 -2.055 -1.262 -3.573 0.592 RESID 74 (V): 4.431 0.452 -2.384 -2.524 -2.221 -0.273 RESID 75 (W): 1.741 -0.091 -3.211 -1.627 -0.877 0.177 RESID 76 (R): -3.486 0.709 ----- -3.130 -0.042 -0.395 RESID 77 (G): 1.474 ----- -3.788 -1.020 ----- 0.424 RESID 78 (Y): -2.575 0.821 ----- -3.139 -0.148 -0.100 RESID 79 (L): -3.741 0.985 -3.133 -4.726 1.288 0.620 RESID 80 (T): -3.046 0.734 -5.756 -3.874 -1.674 1.498 RESID 81 (T): 0.156 0.191 -0.979 -3.858 -1.633 -1.017 RESID 82 (D): 0.072 -0.320 ----- -2.911 -2.190 0.166 RESID 83 (K): -6.574 -0.356 -1.886 -3.538 -0.782 -1.050 RESID 84 (E): -0.108 -0.292 -1.939 -2.026 -3.664 0.136 RESID 85 (V): -2.692 -0.054 ----- -2.100 -3.849 -0.704 RESID 87 (G): -4.937 ----- -2.224 -1.420 ----- -0.100 RESID 88 (L): -3.812 0.397 ----- -3.238 -0.877 -0.601 RESID 89 (V): -4.173 0.159 ----- -3.335 -0.762 0.203 RESID 90 (L): 1.726 -0.811 -5.724 -1.695 -3.092 0.049 RESID 91 (M): 5.069 0.335 ----- -4.738 -3.672 0.185 RESID 92 (Q): 6.897 -0.339 -1.032 0.282 -4.456 0.347 RESID 93 (D): -1.628 0.208 ----- -3.427 -1.810 1.153 RESID 94 (L): -4.463 0.667 ----- -4.062 1.461 -0.482 RESID 95 (A): -6.289 -0.378 -3.272 -1.863 -2.001 0.613 RESID 96 (F): -0.662 0.018 -2.897 -2.704 -3.922 0.699 RESID 97 (L): 5.128 0.779 -2.065 -4.387 -2.735 1.386 RESID 98 (S): 2.253 0.881 ----- -1.902 -1.826 1.461 RESID 99 (G): -2.027 ----- ----- -2.673 ----- 0.298 RESID 100 (F): -5.178 -0.083 ----- -3.391 -2.245 -0.241 RESID 101 (P): ----- -0.166 ----- -1.503 -1.569 ----- RESID 102 (P): ----- 0.271 -3.219 -3.152 -3.700 ----- RESID 103 (T): -5.389 -0.210 ----- -2.460 -1.941 -1.181 RESID 104 (F): -0.280 -0.227 ----- -2.340 -5.412 0.004 RESID 105 (K): 1.385 -0.093 -1.971 -2.784 -0.327 0.329 RESID 106 (E): -3.454 0.390 ----- -3.780 -1.770 -0.786 RESID 107 (T): 8.155 -0.214 ----- 0.584 -5.004 0.589 RESID 108 (N): -0.956 -0.182 -2.499 -2.522 -3.136 0.676 RESID 109 (Q): -1.032 0.087 -2.933 -3.304 -1.036 -1.119 RESID 110 (L): 0.282 -0.793 -3.228 -3.131 -2.178 -1.115 RESID 111 (K): -0.278 -0.588 ----- -1.071 -1.796 0.220 RESID 112 (T): -2.364 -0.357 -3.535 -1.565 -3.381 -0.497 RESID 113 (K): -5.080 0.102 -3.336 -3.523 -0.152 -1.204 RESID 114 (L): -2.430 -0.312 ----- -2.970 -2.309 -0.699 RESID 115 (P): ----- 0.140 -1.179 -4.292 -3.069 ----- RESID 116 (E): 11.514 -0.138 ----- -0.175 -2.541 1.037 RESID 117 (N): -6.207 -0.141 -4.425 -2.992 -3.228 0.254 RESID 118 (L): -1.363 -0.024 ----- -1.245 -0.269 -0.501 RESID 119 (S): 0.547 -0.754 -1.916 0.738 -2.959 0.514 RESID 120 (S): -6.501 -0.066 ----- -4.192 -2.659 0.054 RESID 121 (K): 0.102 0.027 -1.973 -1.958 0.629 -0.838 RESID 122 (V): -6.086 0.783 ----- -5.405 0.494 -0.184 RESID 123 (K): 1.945 -0.098 -1.643 -2.063 -2.987 0.265 RESID 124 (L): 4.487 -0.164 -4.010 -3.021 -3.484 0.390 RESID 125 (L): 6.630 -0.284 -1.879 -1.041 -2.700 0.352 RESID 126 (Q): -6.117 -0.060 ----- -3.856 0.093 -0.839 RESID 127 (L): 2.014 -0.045 ----- -2.858 -0.456 0.346 RESID 128 (Y): 0.457 0.464 ----- -4.831 -4.329 0.650 RESID 129 (S): 0.183 -0.424 ----- -7.060 -2.820 -0.154 RESID 130 (E): 5.720 -0.287 -0.730 -0.181 -4.091 0.995 RESID 131 (A): -4.462 -0.027 -3.124 -2.761 -1.681 -0.694 RESID 132 (S): -3.176 -0.870 -3.111 -1.610 -3.840 -0.283 RESID 133 (V): -4.825 0.709 -2.596 -4.667 -1.612 -0.164 RESID 134 (A): 1.783 0.083 ----- -3.443 -2.554 1.140 RESID 135 (L): 4.991 -0.405 ----- 9.492 -0.603 0.352 RESID 136 (L): 7.067 0.371 -2.978 -3.758 -4.349 0.617 RESID 137 (K): -0.761 0.136 ----- -3.441 -1.054 0.576 RESID 138 (L): 3.872 -0.244 -2.372 -3.004 -3.320 0.632 RESID 139 (N): 3.222 -0.199 -1.798 -1.749 -4.072 -0.594 RESID 140 (N): 1.653 -0.063 ----- -3.843 -3.136 1.242 RESID 141 (P): ----- -0.058 ----- -0.868 -3.395 ----- RESID 142 (K): -4.349 0.118 -1.241 -1.644 -3.453 0.706 RESID 143 (D): -0.856 0.268 ----- -2.288 -1.901 -0.286 RESID 144 (F): 0.224 -0.330 ----- -1.322 -2.654 0.169 RESID 145 (Q): -1.287 0.321 -2.399 -3.066 -2.341 -0.701 RESID 146 (E): -1.052 0.028 -2.892 -3.286 -2.189 -0.444 RESID 147 (L): -2.217 -0.009 ----- -3.345 -1.875 -0.368 RESID 148 (N): 0.356 0.045 ----- -3.802 -2.117 -0.060 RESID 149 (K): 1.515 -0.230 ----- -0.529 -1.391 -0.108 RESID 150 (Q): -2.663 -0.034 ----- -2.388 -2.961 -0.483 RESID 151 (T): -4.582 0.058 ----- -2.593 -0.978 -0.407 RESID 152 (K): 0.245 -0.333 -1.332 -0.315 -3.652 0.456 RESID 153 (K): -1.365 -0.023 -3.002 -1.964 -2.803 -0.305 RESID 154 (N): -0.843 0.131 ----- -1.697 -2.978 -0.337 RESID 155 (M): 4.750 -0.125 -2.843 -2.728 -4.191 -0.074 RESID 156 (T): 1.648 0.041 -1.274 -3.489 -1.616 -0.391 RESID 157 (I): -1.884 -0.158 -2.130 -1.672 -2.805 -0.392 RESID 158 (D): 2.179 -0.032 -3.256 -3.369 -3.023 0.162 RESID 159 (G): 0.873 ----- ----- -2.219 ----- 0.160 RESID 160 (K): 1.207 -0.121 -2.203 -2.106 -4.541 -0.169 RESID 161 (E): 4.732 -1.013 -2.671 -1.067 -4.016 0.171 RESID 162 (L): 5.397 0.348 -2.567 -3.187 -5.220 0.520 RESID 163 (T): 2.487 -0.030 -2.398 -2.100 -2.571 0.727 RESID 164 (I): 3.688 0.796 ----- -3.664 -2.953 0.189 RESID 165 (S): 3.385 0.456 ----- -1.883 -2.204 1.147 RESID 166 (P): ----- -0.032 -4.363 -1.713 -2.454 ----- RESID 167 (A): 1.200 -0.130 ----- -3.991 -1.906 0.431 RESID 168 (Y): -3.358 -0.166 -3.264 -2.210 -2.066 0.264 RESID 169 (L): 0.207 0.307 -3.122 -3.409 0.319 0.596 RESID 170 (L): -0.087 -0.221 ----- -3.340 -2.279 0.160 RESID 171 (W): 2.083 -0.492 -2.288 -2.050 -3.427 0.099 DATA CS_STAT_INFO N RMS: 3.613 ppm Count: 155 Average Difference: 0.105 +/- 3.623 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 159 Average Difference: 0.003 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 2.740 ppm Count: 87 Average Difference: 2.550 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 2.895 ppm Count: 165 Average Difference: 2.462 +/- 1.528 ppm DATA CS_STAT_INFO CB RMS: 2.833 ppm Count: 159 Average Difference: 2.428 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 155 Average Difference: -0.108 +/- 0.560 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 120.295 -4.624 RESID 5 (M): HA 5.358 5.358 4.946 0.412 RESID 5 (M): C 171.746 171.746 174.681 -2.935 RESID 5 (M): CA 51.440 51.440 54.736 -3.296 RESID 5 (M): CB 33.375 33.375 37.182 -3.807 RESID 5 (M): H 8.283 8.283 8.086 0.197 RESID 6 (L): N 117.137 117.137 120.216 -3.079 RESID 6 (L): HA 5.142 5.142 4.797 0.345 RESID 6 (L): C 172.261 172.261 175.643 -3.382 RESID 6 (L): CA 50.824 50.824 53.499 -2.675 RESID 6 (L): CB 43.167 43.167 44.722 -1.555 RESID 6 (L): H 8.686 8.686 8.468 0.218 RESID 7 (V): N 120.735 120.735 119.631 1.104 RESID 7 (V): HA 4.865 4.865 4.383 0.482 RESID 7 (V): C 172.221 172.221 174.423 -2.202 RESID 7 (V): CA 58.057 58.057 61.735 -3.678 RESID 7 (V): CB 31.724 31.724 35.068 -3.344 RESID 7 (V): H 9.037 9.037 8.147 0.890 RESID 8 (L): N 127.265 127.265 119.610 7.655 RESID 8 (L): HA 5.023 5.023 4.839 0.184 RESID 8 (L): C 171.788 171.788 174.854 -3.066 RESID 8 (L): CA 51.347 51.347 52.502 -1.155 RESID 8 (L): CB 41.164 41.164 44.639 -3.475 RESID 8 (L): H 9.268 9.268 8.458 0.810 RESID 9 (D): N 121.012 121.012 119.173 1.839 RESID 9 (D): HA 4.909 4.909 4.943 -0.034 RESID 9 (D): CA 47.124 47.124 50.696 -3.572 RESID 9 (D): CB 42.409 42.409 41.507 0.902 RESID 9 (D): H 7.994 7.994 7.791 0.203 RESID 10 (P): HA 5.291 5.291 4.510 0.781 RESID 10 (P): C 172.808 172.808 175.434 -2.626 RESID 10 (P): CA 60.590 60.590 62.366 -1.776 RESID 10 (P): CB 32.641 32.641 32.998 -0.357 RESID 11 (A): N 117.635 117.635 121.646 -4.011 RESID 11 (A): HA 4.142 4.142 4.704 -0.562 RESID 11 (A): C 176.261 176.261 175.954 0.307 RESID 11 (A): CA 49.568 49.568 51.041 -1.474 RESID 11 (A): CB 17.008 17.008 21.346 -4.338 RESID 11 (A): H 7.596 7.596 8.234 -0.638 RESID 12 (L): N 120.438 120.438 116.783 3.655 RESID 12 (L): HA 4.373 4.373 4.991 -0.618 RESID 12 (L): CA 50.650 50.650 51.906 -1.256 RESID 12 (L): CB 38.144 38.144 41.905 -3.761 RESID 12 (L): H 8.534 8.534 8.303 0.231 RESID 13 (P): HA 4.324 4.324 4.807 -0.483 RESID 13 (P): CA 60.434 60.434 62.427 -1.993 RESID 13 (P): CB 29.851 29.851 29.926 -0.075 RESID 14 (A): N 123.184 123.184 127.105 -3.921 RESID 14 (A): HA 4.020 4.020 3.908 0.112 RESID 14 (A): C 174.793 174.793 177.670 -2.877 RESID 14 (A): CA 51.423 51.423 54.571 -3.148 RESID 14 (A): CB 16.195 16.195 17.571 -1.376 RESID 14 (A): H 8.455 8.455 8.357 0.098 RESID 15 (N): N 111.259 111.259 116.286 -5.027 RESID 15 (N): HA 4.521 4.521 4.741 -0.220 RESID 15 (N): C 172.375 172.375 175.378 -3.003 RESID 15 (N): CA 50.473 50.473 53.623 -3.150 RESID 15 (N): CB 34.851 34.851 39.678 -4.827 RESID 15 (N): H 8.012 8.012 8.455 -0.443 RESID 16 (I): N 121.194 121.194 121.369 -0.175 RESID 16 (I): HA 4.212 4.212 4.316 -0.104 RESID 16 (I): CA 57.399 57.399 60.740 -3.341 RESID 16 (I): CB 34.110 34.110 38.648 -4.538 RESID 16 (I): H 7.367 7.367 7.582 -0.215 RESID 17 (T): N 117.674 117.674 114.333 3.341 RESID 17 (T): HA 4.710 4.710 4.609 0.101 RESID 17 (T): C 173.078 173.078 175.416 -2.338 RESID 17 (T): CA 57.222 57.222 59.916 -2.694 RESID 17 (T): CB 69.717 69.717 71.425 -1.708 RESID 17 (T): H 8.577 8.577 7.901 0.676 RESID 18 (L): N 121.057 121.057 122.750 -1.693 RESID 18 (L): HA 3.908 3.908 3.979 -0.071 RESID 18 (L): C 176.674 176.674 178.895 -2.221 RESID 18 (L): CA 55.664 55.664 58.306 -2.642 RESID 18 (L): CB 39.586 39.586 41.852 -2.267 RESID 18 (L): H 8.778 8.778 8.759 0.019 RESID 19 (K): N 115.813 115.813 117.959 -2.146 RESID 19 (K): HA 4.024 4.024 4.089 -0.065 RESID 19 (K): CA 55.761 55.761 58.558 -2.797 RESID 19 (K): CB 29.572 29.572 32.574 -3.002 RESID 19 (K): H 7.850 7.850 7.728 0.122 RESID 20 (D): N 116.001 116.001 117.689 -1.688 RESID 20 (D): HA 4.666 4.666 4.930 -0.264 RESID 20 (D): C 174.838 174.838 175.892 -1.054 RESID 20 (D): CA 52.567 52.567 53.545 -0.978 RESID 20 (D): CB 40.229 40.229 41.948 -1.719 RESID 20 (D): H 7.498 7.498 7.981 -0.483 RESID 21 (L): N 121.133 121.133 122.969 -1.836 RESID 21 (L): HA 4.147 4.147 4.260 -0.113 RESID 21 (L): CA 57.000 57.000 59.839 -2.839 RESID 21 (L): CB 38.071 38.071 40.208 -2.137 RESID 21 (L): H 7.695 7.695 7.304 0.391 RESID 23 (S): N 110.815 110.815 113.257 -2.442 RESID 23 (S): HA 4.214 4.214 4.333 -0.119 RESID 23 (S): CA 57.932 57.932 60.399 -2.467 RESID 23 (S): CB 60.396 60.396 63.524 -3.128 RESID 23 (S): H 7.532 7.532 7.632 -0.100 RESID 24 (L): N 121.943 121.943 118.216 3.727 RESID 24 (L): HA 4.126 4.126 4.374 -0.248 RESID 24 (L): CA 53.663 53.663 55.052 -1.389 RESID 24 (L): CB 41.869 41.869 44.000 -2.131 RESID 24 (L): H 7.348 7.348 7.663 -0.315 RESID 25 (Y): N 116.328 116.328 118.661 -2.333 RESID 25 (Y): HA 4.591 4.591 4.965 -0.374 RESID 25 (Y): CA 52.362 52.362 55.791 -3.429 RESID 25 (Y): CB 37.213 37.213 38.909 -1.696 RESID 25 (Y): H 7.966 7.966 7.651 0.315 RESID 26 (P): HA 4.590 4.590 4.471 0.119 RESID 26 (P): C 176.422 176.422 177.867 -1.445 RESID 26 (P): CA 62.659 62.659 64.592 -1.933 RESID 26 (P): CB 29.398 29.398 32.178 -2.780 RESID 27 (S): N 111.342 111.342 113.871 -2.529 RESID 27 (S): HA 4.613 4.613 4.666 -0.053 RESID 27 (S): CA 57.586 57.586 59.939 -2.353 RESID 27 (S): CB 60.346 60.346 63.689 -3.343 RESID 27 (S): H 8.830 8.830 8.724 0.106 RESID 28 (F): N 122.984 122.984 118.628 4.356 RESID 28 (F): HA 4.992 4.992 4.856 0.136 RESID 28 (F): CA 52.579 52.579 56.627 -4.048 RESID 28 (F): CB 32.661 32.661 40.060 -7.399 RESID 28 (F): H 8.753 8.753 7.890 0.863 RESID 29 (H): N 116.556 116.556 118.065 -1.509 RESID 29 (H): HA 4.298 4.298 4.380 -0.082 RESID 29 (H): C 172.282 172.282 175.689 -3.407 RESID 29 (H): CA 55.941 55.941 58.184 -2.243 RESID 29 (H): CB 26.656 26.656 29.670 -3.014 RESID 29 (H): H 7.451 7.451 8.015 -0.564 RESID 30 (S): N 115.482 115.482 115.195 0.287 RESID 30 (S): HA 4.611 4.611 4.386 0.225 RESID 30 (S): C 171.589 171.589 174.146 -2.557 RESID 30 (S): CA 55.239 55.239 58.448 -3.209 RESID 30 (S): CB 60.267 60.267 63.043 -2.776 RESID 30 (S): H 8.696 8.696 7.754 0.942 RESID 31 (A): N 125.327 125.327 122.806 2.521 RESID 31 (A): HA 3.312 3.312 4.078 -0.766 RESID 31 (A): CA 50.502 50.502 52.410 -1.908 RESID 31 (A): CB 16.312 16.312 19.213 -2.901 RESID 31 (A): H 7.605 7.605 7.058 0.547 RESID 32 (S): N 115.142 115.142 115.902 -0.760 RESID 32 (S): HA 4.487 4.487 4.564 -0.077 RESID 32 (S): C 171.869 171.869 173.291 -1.422 RESID 32 (S): CA 55.612 55.612 58.425 -2.812 RESID 32 (S): CB 62.147 62.147 63.860 -1.713 RESID 32 (S): H 8.949 8.949 8.473 0.476 RESID 33 (D): N 116.955 116.955 119.910 -2.955 RESID 33 (D): HA 4.680 4.680 4.810 -0.130 RESID 33 (D): C 170.979 170.979 173.676 -2.697 RESID 33 (D): CA 51.502 51.502 53.459 -1.957 RESID 33 (D): CB 41.889 41.889 43.858 -1.969 RESID 33 (D): H 7.385 7.385 7.533 -0.148 RESID 34 (I): N 116.837 116.837 119.112 -2.275 RESID 34 (I): HA 5.268 5.268 4.808 0.460 RESID 34 (I): C 170.527 170.527 173.398 -2.871 RESID 34 (I): CA 56.469 56.469 59.944 -3.475 RESID 34 (I): CB 38.344 38.344 41.159 -2.815 RESID 34 (I): H 8.690 8.690 8.249 0.441 RESID 35 (F): N 121.424 121.424 124.089 -2.665 RESID 35 (F): HA 4.841 4.841 4.958 -0.117 RESID 35 (F): CA 52.947 52.947 55.890 -2.943 RESID 35 (F): CB 37.924 37.924 41.192 -3.268 RESID 35 (F): H 8.404 8.404 8.185 0.219 RESID 36 (N): N 119.667 119.667 123.704 -4.037 RESID 36 (N): HA 5.837 5.837 4.800 1.037 RESID 36 (N): CA 49.167 49.167 53.465 -4.298 RESID 36 (N): CB 37.068 37.068 39.156 -2.088 RESID 36 (N): H 8.672 8.672 8.712 -0.040 RESID 37 (V): N 115.079 115.079 118.077 -2.998 RESID 37 (V): HA 4.596 4.596 4.619 -0.023 RESID 37 (V): C 171.184 171.184 173.699 -2.515 RESID 37 (V): CA 56.363 56.363 59.838 -3.475 RESID 37 (V): CB 33.592 33.592 35.579 -1.987 RESID 37 (V): H 8.621 8.621 8.258 0.363 RESID 38 (A): N 125.075 125.075 121.932 3.143 RESID 38 (A): HA 4.633 4.633 4.422 0.211 RESID 38 (A): CA 49.472 49.472 51.174 -1.702 RESID 38 (A): CB 16.330 16.330 19.753 -3.423 RESID 38 (A): H 9.006 9.006 8.518 0.488 RESID 39 (K): N 123.664 123.664 119.993 3.671 RESID 39 (K): HA 4.102 4.102 4.788 -0.686 RESID 39 (K): CA 52.225 52.225 53.443 -1.218 RESID 39 (K): CB 30.399 30.399 32.821 -2.422 RESID 39 (K): H 8.643 8.643 8.465 0.178 RESID 40 (P): HA 4.177 4.177 4.614 -0.437 RESID 40 (P): C 175.007 175.007 176.844 -1.837 RESID 40 (P): CA 62.383 62.383 64.810 -2.427 RESID 40 (P): CB 29.300 29.300 32.139 -2.839 RESID 41 (K): N 114.666 114.666 114.069 0.597 RESID 41 (K): HA 4.057 4.057 4.482 -0.425 RESID 41 (K): CA 55.027 55.027 55.720 -0.693 RESID 41 (K): CB 28.854 28.854 31.811 -2.957 RESID 41 (K): H 8.419 8.419 7.811 0.608 RESID 42 (N): N 115.006 115.006 120.100 -5.094 RESID 42 (N): HA 4.989 4.989 5.084 -0.095 RESID 42 (N): CA 49.233 49.233 51.144 -1.911 RESID 42 (N): CB 36.682 36.682 39.659 -2.977 RESID 42 (N): H 7.729 7.729 7.774 -0.045 RESID 43 (P): HA 4.666 4.666 4.459 0.207 RESID 43 (P): C 174.156 174.156 177.772 -3.616 RESID 43 (P): CA 62.235 62.235 64.360 -2.125 RESID 43 (P): CB 29.268 29.268 31.944 -2.676 RESID 44 (S): N 114.353 114.353 114.649 -0.296 RESID 44 (S): HA 4.394 4.394 4.342 0.052 RESID 44 (S): CA 57.157 57.157 59.983 -2.826 RESID 44 (S): CB 60.850 60.850 63.692 -2.842 RESID 44 (S): H 7.792 7.792 8.297 -0.505 RESID 45 (T): N 115.368 115.368 114.538 0.830 RESID 45 (T): HA 4.670 4.670 4.470 0.200 RESID 45 (T): C 169.565 169.565 173.164 -3.599 RESID 45 (T): CA 57.454 57.454 60.931 -3.477 RESID 45 (T): CB 68.685 68.685 70.170 -1.485 RESID 45 (T): H 8.221 8.221 7.945 0.276 RESID 46 (N): N 117.971 117.971 116.368 1.603 RESID 46 (N): HA 5.710 5.710 5.066 0.644 RESID 46 (N): C 172.576 172.576 174.128 -1.552 RESID 46 (N): CA 49.495 49.495 52.427 -2.932 RESID 46 (N): CB 39.429 39.429 42.677 -3.248 RESID 46 (N): H 8.367 8.367 8.205 0.162 RESID 47 (V): N 112.298 112.298 111.602 0.696 RESID 47 (V): HA 4.795 4.795 5.109 -0.314 RESID 47 (V): C 172.889 172.889 174.141 -1.252 RESID 47 (V): CA 57.475 57.475 59.061 -1.586 RESID 47 (V): CB 31.807 31.807 35.209 -3.402 RESID 47 (V): H 9.272 9.272 9.061 0.211 RESID 48 (S): N 115.257 115.257 113.433 1.824 RESID 48 (S): HA 5.449 5.449 5.192 0.257 RESID 48 (S): CA 55.515 55.515 56.980 -1.464 RESID 48 (S): CB 62.916 62.916 66.274 -3.358 RESID 48 (S): H 8.654 8.654 8.327 0.327 RESID 49 (V): N 125.395 125.395 119.055 6.340 RESID 49 (V): HA 4.428 4.428 4.145 0.283 RESID 49 (V): C 170.803 170.803 173.869 -3.066 RESID 49 (V): CA 58.323 58.323 60.784 -2.461 RESID 49 (V): CB 29.861 29.861 34.620 -4.758 RESID 49 (V): H 9.252 9.252 8.008 1.244 RESID 50 (V): N 126.413 126.413 123.643 2.770 RESID 50 (V): HA 4.361 4.361 4.472 -0.111 RESID 50 (V): C 172.270 172.270 174.632 -2.362 RESID 50 (V): CA 58.197 58.197 60.147 -1.950 RESID 50 (V): CB 30.261 30.261 35.318 -5.057 RESID 50 (V): H 9.011 9.011 8.024 0.987 RESID 51 (V): N 123.363 123.363 121.099 2.264 RESID 51 (V): HA 4.357 4.357 4.270 0.087 RESID 51 (V): CA 58.109 58.109 60.580 -2.471 RESID 51 (V): CB 31.150 31.150 34.399 -3.249 RESID 51 (V): H 7.801 7.801 7.644 0.157 RESID 52 (F): N 121.151 121.151 119.146 2.005 RESID 52 (F): HA 4.704 4.704 4.719 -0.015 RESID 52 (F): CA 58.898 58.898 57.257 1.641 RESID 52 (F): CB 41.250 41.250 42.348 -1.098 RESID 52 (F): H 8.161 8.161 8.479 -0.318 RESID 53 (D): N 118.329 118.329 120.324 -1.995 RESID 53 (D): HA 4.746 4.746 4.578 0.168 RESID 53 (D): C 173.974 173.974 176.453 -2.479 RESID 53 (D): CA 53.111 53.111 56.579 -3.468 RESID 53 (D): CB 39.429 39.429 41.888 -2.459 RESID 53 (D): H 9.893 9.893 9.001 0.892 RESID 54 (S): N 109.050 109.050 108.551 0.499 RESID 54 (S): HA 4.955 4.955 4.636 0.319 RESID 54 (S): CA 54.130 54.130 57.751 -3.621 RESID 54 (S): CB 64.123 64.123 64.736 -0.613 RESID 54 (S): H 7.555 7.555 7.521 0.034 RESID 55 (T): N 118.117 118.117 112.047 6.070 RESID 55 (T): HA 3.915 3.915 3.853 0.062 RESID 55 (T): C 173.501 173.501 176.298 -2.797 RESID 55 (T): CA 63.359 63.359 65.971 -2.612 RESID 55 (T): CB 65.638 65.638 68.401 -2.763 RESID 55 (T): H 8.995 8.995 8.557 0.438 RESID 56 (K): N 123.226 123.226 120.861 2.365 RESID 56 (K): HA 4.043 4.043 4.007 0.036 RESID 56 (K): C 175.347 175.347 177.796 -2.449 RESID 56 (K): CA 56.367 56.367 58.861 -2.494 RESID 56 (K): CB 29.485 29.485 32.224 -2.739 RESID 56 (K): H 8.161 8.161 7.936 0.225 RESID 57 (D): N 117.820 117.820 117.671 0.149 RESID 57 (D): HA 4.365 4.365 4.528 -0.163 RESID 57 (D): CA 54.503 54.503 55.816 -1.313 RESID 57 (D): CB 38.058 38.058 42.636 -4.578 RESID 57 (D): H 7.593 7.593 7.869 -0.276 RESID 58 (V): N 120.383 120.383 121.577 -1.194 RESID 58 (V): HA 2.424 2.424 2.775 -0.351 RESID 58 (V): CA 62.988 62.988 67.147 -4.160 RESID 58 (V): CB 28.487 28.487 31.701 -3.214 RESID 58 (V): H 7.281 7.281 7.928 -0.647 RESID 59 (E): N 121.261 121.261 118.821 2.440 RESID 59 (E): HA 3.914 3.914 3.910 0.004 RESID 59 (E): CA 56.938 56.938 59.781 -2.843 RESID 59 (E): CB 26.582 26.582 29.377 -2.795 RESID 59 (E): H 7.922 7.922 8.104 -0.182 RESID 60 (D): N 120.765 120.765 119.650 1.115 RESID 60 (D): HA 4.369 4.369 4.333 0.036 RESID 60 (D): CA 54.626 54.626 57.029 -2.403 RESID 60 (D): CB 37.835 37.835 40.622 -2.787 RESID 60 (D): H 8.255 8.255 7.812 0.443 RESID 61 (A): N 123.491 123.491 121.452 2.039 RESID 61 (A): HA 4.175 4.175 3.780 0.395 RESID 61 (A): C 177.885 177.885 178.949 -1.064 RESID 61 (A): CA 52.569 52.569 54.477 -1.908 RESID 61 (A): CB 17.796 17.796 17.764 0.032 RESID 61 (A): H 7.935 7.935 7.451 0.484 RESID 62 (H): N 118.694 118.694 117.394 1.300 RESID 62 (H): HA 4.079 4.079 4.367 -0.288 RESID 62 (H): CA 56.731 56.731 59.212 -2.481 RESID 62 (H): CB 29.333 29.333 29.808 -0.475 RESID 62 (H): H 8.624 8.624 8.239 0.385 RESID 63 (S): N 114.190 114.190 114.292 -0.102 RESID 63 (S): HA 4.126 4.126 4.288 -0.162 RESID 63 (S): C 173.876 173.876 176.674 -2.798 RESID 63 (S): CA 58.749 58.749 60.660 -1.911 RESID 63 (S): CB 60.292 60.292 62.883 -2.591 RESID 63 (S): H 8.560 8.560 8.355 0.205 RESID 64 (G): N 106.617 106.617 108.276 -1.659 RESID 64 (G): CA 43.351 43.351 46.523 -3.172 RESID 64 (G): H 7.738 7.738 7.466 0.272 RESID 65 (L): N 122.000 122.000 119.829 2.171 RESID 65 (L): HA 4.186 4.186 4.614 -0.428 RESID 65 (L): CA 53.439 53.439 53.705 -0.266 RESID 65 (L): CB 39.948 39.948 41.992 -2.044 RESID 65 (L): H 7.369 7.369 7.444 -0.075 RESID 66 (L): N 122.177 122.177 120.089 2.088 RESID 66 (L): HA 4.247 4.247 4.310 -0.063 RESID 66 (L): CA 53.191 53.191 55.714 -2.523 RESID 66 (L): CB 39.403 39.403 40.442 -1.039 RESID 66 (L): H 8.018 8.018 7.651 0.367 RESID 67 (K): N 120.859 120.859 118.981 1.878 RESID 67 (K): HA 4.260 4.260 4.442 -0.182 RESID 67 (K): CA 54.161 54.161 55.713 -1.552 RESID 67 (K): CB 30.273 30.273 33.081 -2.808 RESID 67 (K): H 8.029 8.029 7.364 0.664 RESID 68 (G): N 108.599 108.599 109.937 -1.338 RESID 68 (G): C 171.281 171.281 174.768 -3.487 RESID 68 (G): CA 43.012 43.012 46.437 -3.425 RESID 68 (G): H 8.079 8.079 8.483 -0.404 RESID 69 (N): N 118.693 118.693 122.698 -4.005 RESID 69 (N): HA 4.769 4.769 4.690 0.079 RESID 69 (N): C 172.672 172.672 173.851 -1.179 RESID 69 (N): CA 50.211 50.211 53.405 -3.194 RESID 69 (N): CB 36.333 36.333 37.877 -1.544 RESID 69 (N): H 8.276 8.276 8.003 0.273 RESID 70 (S): N 116.155 116.155 114.760 1.395 RESID 70 (S): HA 4.431 4.431 4.654 -0.223 RESID 70 (S): C 172.217 172.217 174.979 -2.762 RESID 70 (S): CA 56.233 56.233 58.313 -2.080 RESID 70 (S): CB 61.116 61.116 64.949 -3.833 RESID 70 (S): H 8.280 8.280 8.133 0.147 RESID 71 (R): N 121.725 121.725 124.791 -3.066 RESID 71 (R): HA 4.314 4.314 4.310 0.004 RESID 71 (R): CA 53.637 53.637 55.747 -2.110 RESID 71 (R): CB 27.639 27.639 28.100 -0.461 RESID 71 (R): H 8.374 8.374 8.694 -0.321 RESID 72 (Q): N 120.077 120.077 115.873 4.204 RESID 72 (Q): HA 4.484 4.484 4.635 -0.151 RESID 72 (Q): C 172.511 172.511 174.516 -2.005 RESID 72 (Q): CA 52.943 52.943 54.205 -1.262 RESID 72 (Q): CB 28.004 28.004 31.460 -3.456 RESID 72 (Q): H 7.830 7.830 7.522 0.308 RESID 73 (T): N 120.260 120.260 114.257 6.003 RESID 73 (T): HA 4.397 4.397 4.479 -0.082 RESID 73 (T): C 170.462 170.462 172.832 -2.370 RESID 73 (T): CA 59.792 59.792 61.096 -1.304 RESID 73 (T): CB 67.064 67.064 70.208 -3.144 RESID 73 (T): H 8.737 8.737 8.099 0.638 RESID 74 (V): N 123.902 123.902 120.918 2.984 RESID 74 (V): HA 5.110 5.110 4.014 1.096 RESID 74 (V): C 171.930 171.930 173.597 -1.667 RESID 74 (V): CA 57.518 57.518 60.671 -3.153 RESID 74 (V): CB 31.688 31.688 34.869 -3.181 RESID 74 (V): H 7.921 7.921 8.275 -0.354 RESID 75 (W): N 127.148 127.148 126.417 0.731 RESID 75 (W): HA 4.999 4.999 5.187 -0.188 RESID 75 (W): C 172.241 172.241 174.821 -2.580 RESID 75 (W): CA 52.870 52.870 55.654 -2.784 RESID 75 (W): CB 30.682 30.682 32.951 -2.269 RESID 75 (W): H 9.143 9.143 8.846 0.297 RESID 76 (R): N 121.619 121.619 119.963 1.656 RESID 76 (R): HA 4.750 4.750 4.604 0.146 RESID 76 (R): CA 53.132 53.132 54.783 -1.651 RESID 76 (R): CB 29.524 29.524 30.814 -1.290 RESID 76 (R): H 8.860 8.860 9.118 -0.258 RESID 77 (G): N 110.567 110.567 109.932 0.635 RESID 77 (G): C 168.772 168.772 172.905 -4.133 RESID 77 (G): CA 43.608 43.608 45.240 -1.632 RESID 77 (G): H 8.122 8.122 8.350 -0.228 RESID 78 (Y): N 116.722 116.722 117.746 -1.024 RESID 78 (Y): HA 5.562 5.562 4.949 0.613 RESID 78 (Y): CA 53.865 53.865 57.227 -3.362 RESID 78 (Y): CB 39.626 39.626 42.782 -3.156 RESID 78 (Y): H 8.867 8.867 8.381 0.486 RESID 79 (L): N 120.628 120.628 120.163 0.465 RESID 79 (L): HA 5.577 5.577 4.954 0.623 RESID 79 (L): C 174.574 174.574 176.272 -1.698 RESID 79 (L): CA 50.530 50.530 54.021 -3.491 RESID 79 (L): CB 42.181 42.181 45.470 -3.289 RESID 79 (L): H 8.853 8.853 9.179 -0.326 RESID 80 (T): N 116.583 116.583 114.468 2.115 RESID 80 (T): HA 5.573 5.573 4.474 1.099 RESID 80 (T): C 169.369 169.369 173.153 -3.784 RESID 80 (T): CA 56.194 56.194 60.903 -4.709 RESID 80 (T): CB 68.561 68.561 69.579 -1.018 RESID 80 (T): H 9.725 9.725 8.781 0.944 RESID 81 (T): N 113.045 113.045 112.217 0.828 RESID 81 (T): HA 4.479 4.479 4.730 -0.251 RESID 81 (T): C 173.143 173.143 173.887 -0.744 RESID 81 (T): CA 58.641 58.641 61.492 -2.851 RESID 81 (T): CB 67.617 67.617 69.677 -2.060 RESID 81 (T): H 7.320 7.320 8.299 -0.979 RESID 82 (D): N 125.143 125.143 124.345 0.798 RESID 82 (D): HA 4.443 4.443 4.562 -0.119 RESID 82 (D): CA 51.987 51.987 54.748 -2.760 RESID 82 (D): CB 39.157 39.157 41.895 -2.738 RESID 82 (D): H 8.314 8.314 7.484 0.830 RESID 83 (K): N 119.224 119.224 122.636 -3.412 RESID 83 (K): HA 3.693 3.693 3.775 -0.082 RESID 83 (K): C 174.124 174.124 176.052 -1.928 RESID 83 (K): CA 52.998 52.998 57.147 -4.149 RESID 83 (K): CB 30.318 30.318 32.445 -2.127 RESID 83 (K): H 7.810 7.810 8.472 -0.662 RESID 84 (E): N 119.676 119.676 121.327 -1.651 RESID 84 (E): HA 4.130 4.130 4.474 -0.344 RESID 84 (E): C 173.418 173.418 175.181 -1.763 RESID 84 (E): CA 54.334 54.334 55.936 -1.602 RESID 84 (E): CB 27.270 27.270 28.940 -1.670 RESID 84 (E): H 8.167 8.167 8.444 -0.277 RESID 85 (V): N 118.088 118.088 121.270 -3.182 RESID 85 (V): HA 4.362 4.362 4.405 -0.043 RESID 85 (V): CA 56.822 56.822 58.455 -1.633 RESID 85 (V): CB 30.761 30.761 35.053 -4.292 RESID 85 (V): H 6.917 6.917 7.429 -0.512 RESID 87 (G): N 107.536 107.536 113.797 -6.261 RESID 87 (G): C 172.179 172.179 174.240 -2.061 RESID 87 (G): CA 43.267 43.267 44.799 -1.532 RESID 87 (G): H 8.391 8.391 8.553 -0.162 RESID 88 (L): N 118.801 118.801 117.909 0.892 RESID 88 (L): HA 4.438 4.438 4.207 0.231 RESID 88 (L): CA 52.462 52.462 55.887 -3.425 RESID 88 (L): CB 40.821 40.821 42.073 -1.252 RESID 88 (L): H 7.177 7.177 7.541 -0.364 RESID 89 (V): N 121.225 121.225 121.743 -0.518 RESID 89 (V): HA 4.329 4.329 4.430 -0.101 RESID 89 (V): CA 58.514 58.514 61.135 -2.621 RESID 89 (V): CB 31.884 31.884 34.982 -3.098 RESID 89 (V): H 8.753 8.753 8.348 0.405 RESID 90 (L): N 129.266 129.266 122.415 6.851 RESID 90 (L): HA 4.055 4.055 4.643 -0.588 RESID 90 (L): C 171.746 171.746 176.083 -4.337 RESID 90 (L): CA 53.465 53.465 53.197 0.268 RESID 90 (L): CB 40.119 40.119 44.532 -4.413 RESID 90 (L): H 8.620 8.620 8.377 0.242 RESID 91 (M): N 126.101 126.101 122.702 3.399 RESID 91 (M): HA 4.816 4.816 4.521 0.295 RESID 91 (M): CA 50.407 50.407 55.576 -5.169 RESID 91 (M): CB 28.765 28.765 33.522 -4.757 RESID 91 (M): H 8.290 8.290 8.635 -0.345 RESID 92 (Q): N 122.413 122.413 115.981 6.432 RESID 92 (Q): HA 3.929 3.929 4.227 -0.298 RESID 92 (Q): C 172.421 172.421 174.535 -2.114 RESID 92 (Q): CA 55.740 55.740 55.711 0.029 RESID 92 (Q): CB 26.456 26.456 30.589 -4.133 RESID 92 (Q): H 8.730 8.730 8.464 0.266 RESID 93 (D): N 112.856 112.856 117.429 -4.573 RESID 93 (D): HA 4.479 4.479 4.595 -0.116 RESID 93 (D): CA 51.111 51.111 53.594 -2.483 RESID 93 (D): CB 38.499 38.499 41.269 -2.770 RESID 93 (D): H 8.557 8.557 8.245 0.312 RESID 94 (L): N 117.181 117.181 119.928 -2.747 RESID 94 (L): HA 5.355 5.355 4.800 0.555 RESID 94 (L): CA 49.765 49.765 53.631 -3.866 RESID 94 (L): CB 44.663 44.663 45.505 -0.842 RESID 94 (L): H 7.141 7.141 7.449 -0.308 RESID 95 (A): N 117.634 117.634 122.466 -4.832 RESID 95 (A): HA 4.536 4.536 4.999 -0.463 RESID 95 (A): C 171.930 171.930 175.190 -3.260 RESID 95 (A): CA 48.787 48.787 51.087 -2.300 RESID 95 (A): CB 20.585 20.585 22.676 -2.091 RESID 95 (A): H 8.338 8.338 8.528 -0.190 RESID 96 (F): N 117.026 117.026 115.653 1.373 RESID 96 (F): HA 5.582 5.582 5.402 0.180 RESID 96 (F): C 172.303 172.303 175.305 -3.002 RESID 96 (F): CA 54.620 54.620 57.040 -2.420 RESID 96 (F): CB 39.480 39.480 44.066 -4.586 RESID 96 (F): H 9.148 9.148 8.712 0.436 RESID 97 (L): N 125.544 125.544 121.680 3.864 RESID 97 (L): HA 5.507 5.507 4.828 0.679 RESID 97 (L): C 172.103 172.103 174.371 -2.268 RESID 97 (L): CA 50.340 50.340 55.225 -4.885 RESID 97 (L): CB 44.055 44.055 46.609 -2.554 RESID 97 (L): H 9.727 9.727 8.780 0.947 RESID 98 (S): N 119.966 119.966 117.961 2.005 RESID 98 (S): HA 5.017 5.017 3.883 1.134 RESID 98 (S): CA 54.697 54.697 56.498 -1.801 RESID 98 (S): CB 63.504 63.504 66.097 -2.594 RESID 98 (S): H 9.377 9.377 8.906 0.471 RESID 99 (G): N 106.873 106.873 108.879 -2.006 RESID 99 (G): CA 42.725 42.725 45.353 -2.628 RESID 99 (G): H 8.611 8.611 8.109 0.502 RESID 100 (F): N 113.203 113.203 118.079 -4.876 RESID 100 (F): HA 4.573 4.573 4.687 -0.114 RESID 100 (F): CA 49.925 49.925 54.141 -4.216 RESID 100 (F): CB 34.871 34.871 37.441 -2.570 RESID 100 (F): H 6.247 6.247 6.939 -0.692 RESID 101 (P): HA 4.668 4.668 4.802 -0.134 RESID 101 (P): CA 60.482 60.482 61.583 -1.101 RESID 101 (P): CB 29.545 29.545 31.370 -1.825 RESID 102 (P): HA 4.800 4.800 4.555 0.245 RESID 102 (P): C 173.889 173.889 177.702 -3.813 RESID 102 (P): CA 61.121 61.121 64.916 -3.795 RESID 102 (P): CB 28.396 28.396 31.604 -3.208 RESID 103 (T): N 107.723 107.723 113.295 -5.572 RESID 103 (T): HA 4.032 4.032 4.029 0.003 RESID 103 (T): CA 59.347 59.347 63.899 -4.552 RESID 103 (T): CB 65.694 65.694 68.854 -3.160 RESID 103 (T): H 7.083 7.083 7.908 -0.825 RESID 104 (F): N 120.962 120.962 121.000 -0.038 RESID 104 (F): HA 4.450 4.450 4.553 -0.103 RESID 104 (F): CA 55.302 55.302 58.417 -3.115 RESID 104 (F): CB 36.013 36.013 38.282 -2.269 RESID 104 (F): H 7.658 7.658 7.386 0.272 RESID 105 (K): N 121.498 121.498 119.771 1.727 RESID 105 (K): HA 4.469 4.469 4.674 -0.205 RESID 105 (K): C 172.995 172.995 176.492 -3.497 RESID 105 (K): CA 53.096 53.096 55.906 -2.810 RESID 105 (K): CB 32.327 32.327 33.996 -1.669 RESID 105 (K): H 8.578 8.578 9.395 -0.817 RESID 106 (E): N 116.935 116.935 121.883 -4.948 RESID 106 (E): HA 4.870 4.870 4.754 0.116 RESID 106 (E): CA 51.743 51.743 54.956 -3.213 RESID 106 (E): CB 30.364 30.364 32.231 -1.867 RESID 106 (E): H 7.630 7.630 7.932 -0.302 RESID 107 (T): N 119.621 119.621 116.332 3.289 RESID 107 (T): HA 4.079 4.079 3.948 0.131 RESID 107 (T): CA 65.559 65.559 65.925 -0.366 RESID 107 (T): CB 64.256 64.256 69.065 -4.809 RESID 107 (T): H 8.999 8.999 8.459 0.540 RESID 108 (N): N 118.158 118.158 118.609 -0.451 RESID 108 (N): HA 4.325 4.325 4.530 -0.205 RESID 108 (N): C 174.526 174.526 177.439 -2.913 RESID 108 (N): CA 53.805 53.805 55.716 -1.911 RESID 108 (N): CB 35.373 35.373 38.207 -2.834 RESID 108 (N): H 8.955 8.955 8.591 0.364 RESID 109 (Q): N 117.945 117.945 118.647 -0.702 RESID 109 (Q): HA 4.061 4.061 4.121 -0.060 RESID 109 (Q): C 175.146 175.146 178.634 -3.488 RESID 109 (Q): CA 55.349 55.349 59.023 -3.674 RESID 109 (Q): CB 26.637 26.637 28.807 -2.170 RESID 109 (Q): H 7.373 7.373 8.366 -0.993 RESID 110 (L): N 117.444 117.444 116.062 1.382 RESID 110 (L): HA 3.638 3.638 4.262 -0.624 RESID 110 (L): C 174.946 174.946 178.520 -3.574 RESID 110 (L): CA 54.047 54.047 56.903 -2.856 RESID 110 (L): CB 39.059 39.059 41.038 -1.979 RESID 110 (L): H 6.911 6.911 7.539 -0.628 RESID 111 (K): N 117.394 117.394 119.582 -2.188 RESID 111 (K): HA 3.486 3.486 4.034 -0.548 RESID 111 (K): CA 57.653 57.653 58.821 -1.168 RESID 111 (K): CB 30.445 30.445 32.411 -1.966 RESID 111 (K): H 8.114 8.114 7.838 0.276 RESID 112 (T): N 107.342 107.342 108.090 -0.748 RESID 112 (T): HA 4.087 4.087 4.551 -0.464 RESID 112 (T): C 172.243 172.243 174.601 -2.358 RESID 112 (T): CA 61.479 61.479 62.137 -0.658 RESID 112 (T): CB 66.694 66.694 69.527 -2.833 RESID 112 (T): H 7.261 7.261 7.513 -0.252 RESID 113 (K): N 118.725 118.725 121.379 -2.654 RESID 113 (K): HA 4.470 4.470 4.477 -0.007 RESID 113 (K): C 173.361 173.361 175.031 -1.670 RESID 113 (K): CA 51.574 51.574 55.263 -3.689 RESID 113 (K): CB 30.634 30.634 34.118 -3.484 RESID 113 (K): H 7.190 7.190 8.046 -0.856 RESID 114 (L): N 119.469 119.469 122.404 -2.935 RESID 114 (L): HA 4.140 4.140 4.338 -0.198 RESID 114 (L): CA 50.674 50.674 52.879 -2.205 RESID 114 (L): CB 39.043 39.043 40.696 -1.653 RESID 114 (L): H 7.116 7.116 7.849 -0.733 RESID 115 (P): HA 4.572 4.572 4.571 0.001 RESID 115 (P): C 175.325 175.325 178.357 -3.032 RESID 115 (P): CA 60.048 60.048 61.961 -1.913 RESID 115 (P): CB 29.583 29.583 32.812 -3.229 RESID 116 (E): N 125.753 125.753 122.844 2.909 RESID 116 (E): HA 4.115 4.115 3.903 0.212 RESID 116 (E): CA 56.958 56.958 60.025 -3.067 RESID 116 (E): CB 26.981 26.981 29.109 -2.128 RESID 116 (E): H 9.130 9.130 9.024 0.106 RESID 117 (N): N 115.318 115.318 116.012 -0.694 RESID 117 (N): HA 4.375 4.375 4.478 -0.103 RESID 117 (N): C 172.675 172.675 175.850 -3.175 RESID 117 (N): CA 52.663 52.663 55.223 -2.560 RESID 117 (N): CB 34.637 34.637 38.782 -4.146 RESID 117 (N): H 8.767 8.767 8.334 0.433 RESID 118 (L): N 117.316 117.316 117.394 -0.078 RESID 118 (L): HA 4.347 4.347 4.561 -0.214 RESID 118 (L): CA 53.577 53.577 55.315 -1.738 RESID 118 (L): CB 41.273 41.273 43.045 -1.772 RESID 118 (L): H 7.445 7.445 7.786 -0.341 RESID 119 (S): N 113.505 113.505 115.601 -2.096 RESID 119 (S): HA 3.871 3.871 4.546 -0.675 RESID 119 (S): C 172.947 172.947 173.797 -0.850 RESID 119 (S): CA 58.516 58.516 58.400 0.116 RESID 119 (S): CB 60.179 60.179 63.317 -3.138 RESID 119 (S): H 8.545 8.545 7.894 0.651 RESID 120 (S): N 111.486 111.486 117.601 -6.115 RESID 120 (S): HA 4.345 4.345 4.351 -0.006 RESID 120 (S): CA 57.020 57.020 58.581 -1.561 RESID 120 (S): CB 60.870 60.870 63.324 -2.454 RESID 120 (S): H 7.889 7.889 8.285 -0.396 RESID 121 (K): N 118.294 118.294 121.593 -3.299 RESID 121 (K): HA 4.615 4.615 4.370 0.245 RESID 121 (K): C 173.510 173.510 175.341 -1.831 RESID 121 (K): CA 54.200 54.200 56.939 -2.739 RESID 121 (K): CB 33.891 33.891 32.516 1.375 RESID 121 (K): H 7.632 7.632 8.426 -0.794 RESID 122 (V): N 110.300 110.300 111.872 -1.572 RESID 122 (V): HA 5.213 5.213 4.921 0.292 RESID 122 (V): CA 55.452 55.452 59.676 -4.224 RESID 122 (V): CB 33.601 33.601 35.510 -1.909 RESID 122 (V): H 7.308 7.308 7.202 0.106 RESID 123 (K): N 119.285 119.285 119.970 -0.685 RESID 123 (K): HA 4.556 4.556 4.632 -0.076 RESID 123 (K): C 173.165 173.165 174.641 -1.476 RESID 123 (K): CA 51.695 51.695 54.140 -2.445 RESID 123 (K): CB 32.894 32.894 35.754 -2.860 RESID 123 (K): H 8.740 8.740 7.761 0.979 RESID 124 (L): N 126.921 126.921 123.926 2.995 RESID 124 (L): HA 4.127 4.127 4.025 0.102 RESID 124 (L): C 172.462 172.462 176.590 -4.128 RESID 124 (L): CA 52.549 52.549 55.696 -3.147 RESID 124 (L): CB 39.328 39.328 42.044 -2.716 RESID 124 (L): H 9.050 9.050 8.631 0.419 RESID 125 (L): N 126.099 126.099 116.597 9.502 RESID 125 (L): HA 4.317 4.317 4.679 -0.362 RESID 125 (L): C 173.981 173.981 176.143 -2.162 RESID 125 (L): CA 53.464 53.464 54.579 -1.115 RESID 125 (L): CB 39.649 39.649 44.151 -4.502 RESID 125 (L): H 8.681 8.681 8.329 0.352 RESID 126 (Q): N 113.030 113.030 117.836 -4.806 RESID 126 (Q): HA 4.371 4.371 4.616 -0.245 RESID 126 (Q): CA 52.134 52.134 54.758 -2.623 RESID 126 (Q): CB 31.027 31.027 34.256 -3.229 RESID 126 (Q): H 7.044 7.044 8.101 -1.057 RESID 127 (L): N 126.206 126.206 119.793 6.413 RESID 127 (L): HA 4.475 4.475 4.664 -0.189 RESID 127 (L): CA 52.003 52.003 53.965 -1.962 RESID 127 (L): CB 42.676 42.676 45.931 -3.255 RESID 127 (L): H 8.423 8.423 8.282 0.141 RESID 128 (Y): N 127.886 127.886 121.322 6.564 RESID 128 (Y): HA 4.921 4.921 4.667 0.254 RESID 128 (Y): CA 54.184 54.184 58.297 -4.113 RESID 128 (Y): CB 34.272 34.272 38.335 -4.063 RESID 128 (Y): H 9.060 9.060 8.456 0.604 RESID 129 (S): N 120.191 120.191 122.340 -2.149 RESID 129 (S): HA 4.039 4.039 4.363 -0.324 RESID 129 (S): CA 52.327 52.327 59.860 -7.533 RESID 129 (S): CB 60.236 60.236 62.087 -1.851 RESID 129 (S): H 8.673 8.673 9.009 -0.336 RESID 130 (E): N 121.619 121.619 117.933 3.686 RESID 130 (E): HA 4.197 4.197 4.531 -0.334 RESID 130 (E): C 174.506 174.506 175.664 -1.158 RESID 130 (E): CA 56.326 56.326 56.615 -0.289 RESID 130 (E): CB 26.352 26.352 30.709 -4.356 RESID 130 (E): H 9.215 9.215 8.587 0.628 RESID 131 (A): N 119.654 119.654 123.589 -3.935 RESID 131 (A): HA 4.445 4.445 4.673 -0.228 RESID 131 (A): C 173.627 173.627 176.309 -2.682 RESID 131 (A): CA 48.899 48.899 51.417 -2.518 RESID 131 (A): CB 17.914 17.914 20.816 -2.902 RESID 131 (A): H 7.482 7.482 7.643 -0.161 RESID 132 (S): N 112.146 112.146 118.197 -6.051 RESID 132 (S): HA 3.798 3.798 4.705 -0.907 RESID 132 (S): C 170.185 170.185 173.106 -2.921 RESID 132 (S): CA 56.274 56.274 58.721 -2.447 RESID 132 (S): CB 58.940 58.940 62.110 -3.170 RESID 132 (S): H 7.971 7.971 8.686 -0.715 RESID 133 (V): N 113.757 113.757 121.086 -7.329 RESID 133 (V): HA 5.276 5.276 5.072 0.203 RESID 133 (V): C 171.163 171.163 173.934 -2.771 RESID 133 (V): CA 56.800 56.800 60.050 -3.251 RESID 133 (V): CB 34.311 34.311 35.813 -1.502 RESID 133 (V): H 7.553 7.553 8.286 -0.733 RESID 134 (A): N 125.522 125.522 129.314 -3.792 RESID 134 (A): HA 5.484 5.484 4.680 0.804 RESID 134 (A): CA 47.415 47.415 51.171 -3.756 RESID 134 (A): CB 20.194 20.194 20.445 -0.251 RESID 134 (A): H 9.717 9.717 9.238 0.479 RESID 135 (L): N 124.257 124.257 121.210 3.047 RESID 135 (L): HA 4.671 4.671 4.941 -0.270 RESID 135 (L): CA 63.200 63.200 54.184 9.016 RESID 135 (L): CB 42.726 42.726 45.358 -2.632 RESID 135 (L): H 8.939 8.939 8.130 0.809 RESID 136 (L): N 125.422 125.422 121.309 4.113 RESID 136 (L): HA 4.979 4.979 4.971 0.008 RESID 136 (L): C 171.568 171.568 175.005 -3.437 RESID 136 (L): CA 49.953 49.953 52.471 -2.518 RESID 136 (L): CB 42.798 42.798 45.299 -2.501 RESID 136 (L): H 9.236 9.236 8.900 0.336 RESID 137 (K): N 120.142 120.142 116.412 3.730 RESID 137 (K): HA 5.012 5.012 4.518 0.494 RESID 137 (K): CA 51.398 51.398 54.947 -3.549 RESID 137 (K): CB 33.145 33.145 35.582 -2.437 RESID 137 (K): H 8.807 8.807 7.920 0.887 RESID 138 (L): N 128.557 128.557 117.157 11.400 RESID 138 (L): HA 4.273 4.273 4.717 -0.444 RESID 138 (L): C 173.512 173.512 176.973 -3.461 RESID 138 (L): CA 52.289 52.289 54.715 -2.426 RESID 138 (L): CB 39.208 39.208 43.084 -3.876 RESID 138 (L): H 8.717 8.717 8.315 0.402 RESID 139 (N): N 122.417 122.417 117.495 4.922 RESID 139 (N): HA 4.332 4.332 4.542 -0.210 RESID 139 (N): C 173.325 173.325 174.845 -1.520 RESID 139 (N): CA 52.778 52.778 54.823 -2.045 RESID 139 (N): CB 34.957 34.957 39.483 -4.526 RESID 139 (N): H 8.156 8.156 8.526 -0.370 RESID 140 (N): N 117.053 117.053 115.280 1.773 RESID 140 (N): HA 5.035 5.035 5.005 0.030 RESID 140 (N): CA 47.711 47.711 51.136 -3.425 RESID 140 (N): CB 37.855 37.855 39.823 -1.968 RESID 140 (N): H 9.065 9.065 8.016 1.049 RESID 141 (P): HA 4.204 4.204 4.297 -0.093 RESID 141 (P): CA 62.720 62.720 63.645 -0.925 RESID 141 (P): CB 28.283 28.283 32.116 -3.833 RESID 142 (K): N 116.432 116.432 121.924 -5.492 RESID 142 (K): HA 4.207 4.207 4.047 0.160 RESID 142 (K): C 175.296 175.296 176.190 -0.894 RESID 142 (K): CA 55.710 55.710 57.875 -2.165 RESID 142 (K): CB 29.504 29.504 31.902 -2.398 RESID 142 (K): H 8.096 8.096 7.962 0.134 RESID 143 (D): N 118.624 118.624 119.610 -0.986 RESID 143 (D): HA 4.578 4.578 4.439 0.139 RESID 143 (D): CA 53.559 53.559 55.678 -2.119 RESID 143 (D): CB 38.271 38.271 38.275 -0.004 RESID 143 (D): H 8.263 8.263 8.659 -0.396 RESID 144 (F): N 120.181 120.181 120.765 -0.584 RESID 144 (F): HA 3.794 3.794 3.954 -0.160 RESID 144 (F): CA 60.081 60.081 62.163 -2.083 RESID 144 (F): CB 36.538 36.538 39.089 -2.551 RESID 144 (F): H 7.802 7.802 8.117 -0.315 RESID 145 (Q): N 116.568 116.568 116.011 0.557 RESID 145 (Q): HA 3.996 3.996 3.719 0.277 RESID 145 (Q): C 175.416 175.416 178.121 -2.705 RESID 145 (Q): CA 56.261 56.261 57.979 -1.718 RESID 145 (Q): CB 25.574 25.574 27.898 -2.324 RESID 145 (Q): H 8.160 8.160 8.929 -0.769 RESID 146 (E): N 118.425 118.425 121.461 -3.036 RESID 146 (E): HA 4.079 4.079 4.027 0.052 RESID 146 (E): C 176.044 176.044 178.746 -2.702 RESID 146 (E): CA 55.748 55.748 59.224 -3.476 RESID 146 (E): CB 27.020 27.020 29.587 -2.567 RESID 146 (E): H 7.687 7.687 7.597 0.090 RESID 147 (L): N 119.274 119.274 121.546 -2.272 RESID 147 (L): HA 3.974 3.974 3.926 0.048 RESID 147 (L): CA 54.492 54.492 58.024 -3.532 RESID 147 (L): CB 39.483 39.483 41.291 -1.808 RESID 147 (L): H 7.906 7.906 8.120 -0.214 RESID 148 (N): N 115.796 115.796 117.130 -1.334 RESID 148 (N): HA 4.416 4.416 4.298 0.118 RESID 148 (N): CA 51.937 51.937 55.940 -4.003 RESID 148 (N): CB 37.015 37.015 38.386 -1.371 RESID 148 (N): H 7.831 7.831 7.901 -0.070 RESID 149 (K): N 118.676 118.676 116.379 2.297 RESID 149 (K): HA 4.213 4.213 4.450 -0.237 RESID 149 (K): CA 54.505 54.505 56.162 -1.657 RESID 149 (K): CB 30.369 30.369 32.724 -2.354 RESID 149 (K): H 7.563 7.563 7.893 -0.330 RESID 150 (Q): N 119.042 119.042 118.962 0.080 RESID 150 (Q): HA 4.244 4.244 4.498 -0.254 RESID 150 (Q): CA 53.800 53.800 55.165 -1.365 RESID 150 (Q): CB 26.378 26.378 28.868 -2.490 RESID 150 (Q): H 7.916 7.916 7.513 0.403 RESID 151 (T): N 113.584 113.584 110.861 2.723 RESID 151 (T): HA 4.249 4.249 4.374 -0.125 RESID 151 (T): CA 60.157 60.157 61.400 -1.243 RESID 151 (T): CB 66.718 66.718 69.630 -2.912 RESID 151 (T): H 8.035 8.035 7.537 0.498 RESID 152 (K): N 121.773 121.773 120.369 1.404 RESID 152 (K): HA 4.262 4.262 4.673 -0.411 RESID 152 (K): C 174.612 174.612 175.637 -1.025 RESID 152 (K): CA 54.295 54.295 54.887 -0.592 RESID 152 (K): CB 30.028 30.028 34.930 -4.902 RESID 152 (K): H 8.072 8.072 8.306 -0.234 RESID 153 (K): N 119.573 119.573 121.363 -1.790 RESID 153 (K): HA 4.217 4.217 4.121 0.096 RESID 153 (K): C 173.729 173.729 175.844 -2.115 RESID 153 (K): CA 54.498 54.498 57.444 -2.946 RESID 153 (K): CB 29.906 29.906 30.890 -0.984 RESID 153 (K): H 8.035 8.035 8.682 -0.647 RESID 154 (N): N 116.954 116.954 120.546 -3.592 RESID 154 (N): HA 4.769 4.769 4.773 -0.004 RESID 154 (N): CA 51.500 51.500 52.957 -1.457 RESID 154 (N): CB 36.417 36.417 40.819 -4.402 RESID 154 (N): H 8.115 8.115 8.648 -0.533 RESID 155 (M): N 121.588 121.588 122.196 -0.608 RESID 155 (M): HA 4.728 4.728 4.514 0.214 RESID 155 (M): C 171.622 171.622 174.477 -2.855 RESID 155 (M): CA 52.041 52.041 56.448 -4.407 RESID 155 (M): CB 31.515 31.515 33.444 -1.929 RESID 155 (M): H 8.247 8.247 7.872 0.375 RESID 156 (T): N 112.525 112.525 118.671 -6.146 RESID 156 (T): HA 5.246 5.246 5.078 0.168 RESID 156 (T): C 171.869 171.869 172.982 -1.113 RESID 156 (T): CA 57.090 57.090 61.633 -4.543 RESID 156 (T): CB 70.166 70.166 72.084 -1.918 RESID 156 (T): H 7.868 7.868 8.305 -0.437 RESID 157 (I): N 118.302 118.302 120.294 -1.992 RESID 157 (I): HA 4.239 4.239 4.383 -0.144 RESID 157 (I): C 172.628 172.628 174.757 -2.129 RESID 157 (I): CA 59.052 59.052 61.020 -1.968 RESID 157 (I): CB 39.243 39.243 42.067 -2.824 RESID 157 (I): H 8.386 8.386 8.426 -0.040 RESID 158 (D): N 128.218 128.218 127.042 1.176 RESID 158 (D): HA 4.337 4.337 4.391 -0.054 RESID 158 (D): C 173.321 173.321 176.295 -2.974 RESID 158 (D): CA 52.762 52.762 55.183 -2.421 RESID 158 (D): CB 37.115 37.115 40.272 -3.157 RESID 158 (D): H 9.300 9.300 9.163 0.137 RESID 159 (G): N 102.560 102.560 103.377 -0.817 RESID 159 (G): CA 42.883 42.883 45.039 -2.156 RESID 159 (G): H 8.469 8.469 8.278 0.191 RESID 160 (K): N 121.770 121.770 120.776 0.994 RESID 160 (K): HA 4.566 4.566 4.664 -0.098 RESID 160 (K): C 172.868 172.868 175.137 -2.269 RESID 160 (K): CA 52.688 52.688 55.073 -2.385 RESID 160 (K): CB 30.130 30.130 35.131 -5.001 RESID 160 (K): H 8.034 8.034 7.822 0.212 RESID 161 (E): N 123.150 123.150 125.242 -2.092 RESID 161 (E): HA 4.266 4.266 4.711 -0.445 RESID 161 (E): C 173.610 173.610 176.177 -2.567 RESID 161 (E): CA 54.388 54.388 57.240 -2.852 RESID 161 (E): CB 28.018 28.018 30.376 -2.358 RESID 161 (E): H 8.551 8.551 8.641 -0.090 RESID 162 (L): N 123.255 123.255 118.434 4.821 RESID 162 (L): HA 4.939 4.939 4.809 0.130 RESID 162 (L): C 173.609 173.609 174.907 -1.298 RESID 162 (L): CA 50.918 50.918 53.774 -2.856 RESID 162 (L): CB 41.030 41.030 44.308 -3.278 RESID 162 (L): H 8.332 8.332 7.861 0.471 RESID 163 (T): N 115.587 115.587 110.030 5.557 RESID 163 (T): HA 4.536 4.536 4.781 -0.245 RESID 163 (T): C 170.428 170.428 173.270 -2.842 RESID 163 (T): CA 59.334 59.334 60.536 -1.202 RESID 163 (T): CB 68.883 68.883 71.699 -2.816 RESID 163 (T): H 8.541 8.541 8.021 0.520 RESID 164 (I): N 127.058 127.058 120.130 6.928 RESID 164 (I): HA 5.164 5.164 4.039 1.125 RESID 164 (I): CA 56.814 56.814 61.467 -4.653 RESID 164 (I): CB 37.130 37.130 39.247 -2.117 RESID 164 (I): H 8.871 8.871 8.520 0.351 RESID 165 (S): N 122.727 122.727 120.982 1.745 RESID 165 (S): HA 5.305 5.305 4.874 0.431 RESID 165 (S): CA 53.505 53.505 55.982 -2.477 RESID 165 (S): CB 61.937 61.937 64.627 -2.690 RESID 165 (S): H 9.327 9.327 8.061 1.266 RESID 166 (P): HA 4.320 4.320 4.402 -0.082 RESID 166 (P): C 170.973 170.973 175.184 -4.211 RESID 166 (P): CA 60.363 60.363 62.300 -1.937 RESID 166 (P): CB 29.866 29.866 32.354 -2.488 RESID 167 (A): N 120.909 120.909 120.902 0.007 RESID 167 (A): HA 4.809 4.809 4.272 0.537 RESID 167 (A): CA 47.629 47.629 51.410 -3.781 RESID 167 (A): CB 20.021 20.021 22.900 -2.879 RESID 167 (A): H 8.258 8.258 7.762 0.496 RESID 168 (Y): N 117.928 117.928 117.627 0.301 RESID 168 (Y): HA 5.123 5.123 4.820 0.303 RESID 168 (Y): C 171.450 171.450 174.212 -2.762 RESID 168 (Y): CA 53.412 53.412 57.095 -3.683 RESID 168 (Y): CB 40.023 40.023 42.637 -2.614 RESID 168 (Y): H 8.300 8.300 8.579 -0.279 RESID 169 (L): N 123.466 123.466 123.278 0.188 RESID 169 (L): HA 5.030 5.030 4.598 0.432 RESID 169 (L): C 172.024 172.024 174.356 -2.332 RESID 169 (L): CA 51.286 51.286 53.847 -2.561 RESID 169 (L): CB 42.944 42.944 43.724 -0.780 RESID 169 (L): H 9.295 9.295 8.567 0.728 RESID 170 (L): N 126.697 126.697 125.579 1.118 RESID 170 (L): HA 4.618 4.618 4.375 0.243 RESID 170 (L): CA 50.887 50.887 54.075 -3.188 RESID 170 (L): CB 42.678 42.678 45.382 -2.704 RESID 170 (L): H 8.660 8.660 8.067 0.593 RESID 171 (W): N 124.921 124.921 120.158 4.763 RESID 171 (W): HA 5.088 5.088 5.610 -0.522 RESID 171 (W): C 172.381 172.381 175.566 -3.185 RESID 171 (W): CA 54.029 54.029 54.440 -0.410 RESID 171 (W): CB 28.203 28.203 30.243 -2.040 RESID 171 (W): H 8.373 8.373 8.196 0.177 N HA C CA CB H RESID 6 (L): -3.079 0.345 -3.382 -2.675 -1.555 0.218 RESID 7 (V): 1.104 0.482 -2.202 -3.678 -3.344 0.890 RESID 8 (L): 7.655 0.184 -3.066 -1.155 -3.475 0.810 RESID 9 (D): 1.839 -0.034 ----- -3.572 0.902 0.203 RESID 10 (P): ----- 0.781 -2.626 -1.776 -0.357 ----- RESID 11 (A): -4.011 -0.562 0.307 -1.474 -4.338 -0.638 RESID 12 (L): 3.655 -0.618 ----- -1.256 -3.761 0.231 RESID 13 (P): ----- -0.483 ----- -1.993 -0.075 ----- RESID 14 (A): -3.921 0.112 -2.877 -3.148 -1.376 0.098 RESID 15 (N): -5.027 -0.220 -3.003 -3.150 -4.827 -0.443 RESID 16 (I): -0.175 -0.104 ----- -3.341 -4.538 -0.215 RESID 17 (T): 3.341 0.101 -2.338 -2.694 -1.708 0.676 RESID 18 (L): -1.693 -0.071 -2.221 -2.642 -2.267 0.019 RESID 19 (K): -2.146 -0.065 ----- -2.797 -3.002 0.122 RESID 20 (D): -1.688 -0.264 -1.054 -0.978 -1.719 -0.483 RESID 21 (L): -1.836 -0.113 ----- -2.839 -2.137 0.391 RESID 23 (S): -2.442 -0.119 ----- -2.467 -3.128 -0.100 RESID 24 (L): 3.727 -0.248 ----- -1.389 -2.131 -0.315 RESID 25 (Y): -2.333 -0.374 ----- -3.429 -1.696 0.315 RESID 26 (P): ----- 0.119 -1.445 -1.933 -2.780 ----- RESID 27 (S): -2.529 -0.053 ----- -2.353 -3.343 0.106 RESID 28 (F): 4.356 0.136 ----- -4.048 -7.399 0.863 RESID 29 (H): -1.509 -0.082 -3.407 -2.243 -3.014 -0.564 RESID 30 (S): 0.287 0.225 -2.557 -3.209 -2.776 0.942 RESID 31 (A): 2.521 -0.766 ----- -1.908 -2.901 0.547 RESID 32 (S): -0.760 -0.077 -1.422 -2.812 -1.713 0.476 RESID 33 (D): -2.955 -0.130 -2.697 -1.957 -1.969 -0.148 RESID 34 (I): -2.275 0.460 -2.871 -3.475 -2.815 0.441 RESID 35 (F): -2.665 -0.117 ----- -2.943 -3.268 0.219 RESID 36 (N): -4.037 1.037 ----- -4.298 -2.088 -0.040 RESID 37 (V): -2.998 -0.023 -2.515 -3.475 -1.987 0.363 RESID 38 (A): 3.143 0.211 ----- -1.702 -3.423 0.488 RESID 39 (K): 3.671 -0.686 ----- -1.218 -2.422 0.178 RESID 40 (P): ----- -0.437 -1.837 -2.427 -2.839 ----- RESID 41 (K): 0.597 -0.425 ----- -0.693 -2.957 0.608 RESID 42 (N): -5.094 -0.095 ----- -1.911 -2.977 -0.045 RESID 43 (P): ----- 0.207 -3.616 -2.125 -2.676 ----- RESID 44 (S): -0.296 0.052 ----- -2.826 -2.842 -0.505 RESID 45 (T): 0.830 0.200 -3.599 -3.477 -1.485 0.276 RESID 46 (N): 1.603 0.644 -1.552 -2.932 -3.248 0.162 RESID 47 (V): 0.696 -0.314 -1.252 -1.586 -3.402 0.211 RESID 48 (S): 1.824 0.257 ----- -1.464 -3.358 0.327 RESID 49 (V): 6.340 0.283 -3.066 -2.461 -4.758 1.244 RESID 50 (V): 2.770 -0.111 -2.362 -1.950 -5.057 0.987 RESID 51 (V): 2.264 0.087 ----- -2.471 -3.249 0.157 RESID 52 (F): 2.005 -0.015 ----- 1.641 -1.098 -0.318 RESID 53 (D): -1.995 0.168 -2.479 -3.468 -2.459 0.892 RESID 54 (S): 0.499 0.319 ----- -3.621 -0.613 0.034 RESID 55 (T): 6.070 0.062 -2.797 -2.612 -2.763 0.438 RESID 56 (K): 2.365 0.036 -2.449 -2.494 -2.739 0.225 RESID 57 (D): 0.149 -0.163 ----- -1.313 -4.578 -0.276 RESID 58 (V): -1.194 -0.351 ----- -4.160 -3.214 -0.647 RESID 59 (E): 2.440 0.004 ----- -2.843 -2.795 -0.182 RESID 60 (D): 1.115 0.036 ----- -2.403 -2.787 0.443 RESID 61 (A): 2.039 0.395 -1.064 -1.908 0.032 0.484 RESID 62 (H): 1.300 -0.288 ----- -2.481 -0.475 0.385 RESID 63 (S): -0.102 -0.162 -2.798 -1.911 -2.591 0.205 RESID 64 (G): -1.659 ----- ----- -3.172 ----- 0.272 RESID 65 (L): 2.171 -0.428 ----- -0.266 -2.044 -0.075 RESID 66 (L): 2.088 -0.063 ----- -2.523 -1.039 0.367 RESID 67 (K): 1.878 -0.182 ----- -1.552 -2.808 0.664 RESID 68 (G): -1.338 ----- -3.487 -3.425 ----- -0.404 RESID 69 (N): -4.005 0.079 -1.179 -3.194 -1.544 0.273 RESID 70 (S): 1.395 -0.223 -2.762 -2.080 -3.833 0.147 RESID 71 (R): -3.066 0.004 ----- -2.110 -0.461 -0.321 RESID 72 (Q): 4.204 -0.151 -2.005 -1.262 -3.456 0.308 RESID 73 (T): 6.003 -0.082 -2.370 -1.304 -3.144 0.638 RESID 74 (V): 2.984 1.096 -1.667 -3.153 -3.181 -0.354 RESID 75 (W): 0.731 -0.188 -2.580 -2.784 -2.269 0.297 RESID 76 (R): 1.656 0.146 ----- -1.651 -1.290 -0.258 RESID 77 (G): 0.635 ----- -4.133 -1.632 ----- -0.228 RESID 78 (Y): -1.024 0.613 ----- -3.362 -3.156 0.486 RESID 79 (L): 0.465 0.623 -1.698 -3.491 -3.289 -0.326 RESID 80 (T): 2.115 1.099 -3.784 -4.709 -1.018 0.944 RESID 81 (T): 0.828 -0.251 -0.744 -2.851 -2.060 -0.979 RESID 82 (D): 0.798 -0.119 ----- -2.760 -2.738 0.830 RESID 83 (K): -3.412 -0.082 -1.928 -4.149 -2.127 -0.662 RESID 84 (E): -1.651 -0.344 -1.763 -1.602 -1.670 -0.277 RESID 85 (V): -3.182 -0.043 ----- -1.633 -4.292 -0.512 RESID 87 (G): -6.261 ----- -2.061 -1.532 ----- -0.162 RESID 88 (L): 0.892 0.231 ----- -3.425 -1.252 -0.364 RESID 89 (V): -0.518 -0.101 ----- -2.621 -3.098 0.405 RESID 90 (L): 6.851 -0.588 -4.337 0.268 -4.413 0.242 RESID 91 (M): 3.399 0.295 ----- -5.169 -4.757 -0.345 RESID 92 (Q): 6.432 -0.298 -2.114 0.029 -4.133 0.266 RESID 93 (D): -4.573 -0.116 ----- -2.483 -2.770 0.312 RESID 94 (L): -2.747 0.555 ----- -3.866 -0.842 -0.308 RESID 95 (A): -4.832 -0.463 -3.260 -2.300 -2.091 -0.190 RESID 96 (F): 1.373 0.180 -3.002 -2.420 -4.586 0.436 RESID 97 (L): 3.864 0.679 -2.268 -4.885 -2.554 0.947 RESID 98 (S): 2.005 1.134 ----- -1.801 -2.594 0.471 RESID 99 (G): -2.006 ----- ----- -2.628 ----- 0.502 RESID 100 (F): -4.876 -0.114 ----- -4.216 -2.570 -0.692 RESID 101 (P): ----- -0.134 ----- -1.101 -1.825 ----- RESID 102 (P): ----- 0.245 -3.813 -3.795 -3.208 ----- RESID 103 (T): -5.572 0.003 ----- -4.552 -3.160 -0.825 RESID 104 (F): -0.038 -0.103 ----- -3.115 -2.269 0.272 RESID 105 (K): 1.727 -0.205 -3.497 -2.810 -1.669 -0.817 RESID 106 (E): -4.948 0.116 ----- -3.213 -1.867 -0.302 RESID 107 (T): 3.289 0.131 ----- -0.366 -4.809 0.540 RESID 108 (N): -0.451 -0.205 -2.913 -1.911 -2.834 0.364 RESID 109 (Q): -0.702 -0.060 -3.488 -3.674 -2.170 -0.993 RESID 110 (L): 1.382 -0.624 -3.574 -2.856 -1.979 -0.628 RESID 111 (K): -2.188 -0.548 ----- -1.168 -1.966 0.276 RESID 112 (T): -0.748 -0.464 -2.358 -0.658 -2.833 -0.252 RESID 113 (K): -2.654 -0.007 -1.670 -3.689 -3.484 -0.856 RESID 114 (L): -2.935 -0.198 ----- -2.205 -1.653 -0.733 RESID 115 (P): ----- 0.001 -3.032 -1.913 -3.229 ----- RESID 116 (E): 2.909 0.212 ----- -3.067 -2.128 0.106 RESID 117 (N): -0.694 -0.103 -3.175 -2.560 -4.146 0.433 RESID 118 (L): -0.078 -0.214 ----- -1.738 -1.772 -0.341 RESID 119 (S): -2.096 -0.675 -0.850 0.116 -3.138 0.651 RESID 120 (S): -6.115 -0.006 ----- -1.561 -2.454 -0.396 RESID 121 (K): -3.299 0.245 -1.831 -2.739 1.375 -0.794 RESID 122 (V): -1.572 0.292 ----- -4.224 -1.909 0.106 RESID 123 (K): -0.685 -0.076 -1.476 -2.445 -2.860 0.979 RESID 124 (L): 2.995 0.102 -4.128 -3.147 -2.716 0.419 RESID 125 (L): 9.502 -0.362 -2.162 -1.115 -4.502 0.352 RESID 126 (Q): -4.806 -0.245 ----- -2.623 -3.229 -1.057 RESID 127 (L): 6.413 -0.189 ----- -1.962 -3.255 0.141 RESID 128 (Y): 6.564 0.254 ----- -4.113 -4.063 0.604 RESID 129 (S): -2.149 -0.324 ----- -7.533 -1.851 -0.336 RESID 130 (E): 3.686 -0.334 -1.158 -0.289 -4.356 0.628 RESID 131 (A): -3.935 -0.228 -2.682 -2.518 -2.902 -0.161 RESID 132 (S): -6.051 -0.907 -2.921 -2.447 -3.170 -0.715 RESID 133 (V): -7.329 0.203 -2.771 -3.251 -1.502 -0.733 RESID 134 (A): -3.792 0.804 ----- -3.756 -0.251 0.479 RESID 135 (L): 3.047 -0.270 ----- 9.016 -2.632 0.809 RESID 136 (L): 4.113 0.008 -3.437 -2.518 -2.501 0.336 RESID 137 (K): 3.730 0.494 ----- -3.549 -2.437 0.887 RESID 138 (L): 11.400 -0.444 -3.461 -2.426 -3.876 0.402 RESID 139 (N): 4.922 -0.210 -1.520 -2.045 -4.526 -0.370 RESID 140 (N): 1.773 0.030 ----- -3.425 -1.968 1.049 RESID 141 (P): ----- -0.093 ----- -0.925 -3.833 ----- RESID 142 (K): -5.492 0.160 -0.894 -2.165 -2.398 0.134 RESID 143 (D): -0.986 0.139 ----- -2.119 -0.004 -0.396 RESID 144 (F): -0.584 -0.160 ----- -2.083 -2.551 -0.315 RESID 145 (Q): 0.557 0.277 -2.705 -1.718 -2.324 -0.769 RESID 146 (E): -3.036 0.052 -2.702 -3.476 -2.567 0.090 RESID 147 (L): -2.272 0.048 ----- -3.532 -1.808 -0.214 RESID 148 (N): -1.334 0.118 ----- -4.003 -1.371 -0.070 RESID 149 (K): 2.297 -0.237 ----- -1.657 -2.354 -0.330 RESID 150 (Q): 0.080 -0.254 ----- -1.365 -2.490 0.403 RESID 151 (T): 2.723 -0.125 ----- -1.243 -2.912 0.498 RESID 152 (K): 1.404 -0.411 -1.025 -0.592 -4.902 -0.234 RESID 153 (K): -1.790 0.096 -2.115 -2.946 -0.984 -0.647 RESID 154 (N): -3.592 -0.004 ----- -1.457 -4.402 -0.533 RESID 155 (M): -0.608 0.214 -2.855 -4.407 -1.929 0.375 RESID 156 (T): -6.146 0.168 -1.113 -4.543 -1.918 -0.437 RESID 157 (I): -1.992 -0.144 -2.129 -1.968 -2.824 -0.040 RESID 158 (D): 1.176 -0.054 -2.974 -2.421 -3.157 0.137 RESID 159 (G): -0.817 ----- ----- -2.156 ----- 0.191 RESID 160 (K): 0.994 -0.098 -2.269 -2.385 -5.001 0.212 RESID 161 (E): -2.092 -0.445 -2.567 -2.852 -2.358 -0.090 RESID 162 (L): 4.821 0.130 -1.298 -2.856 -3.278 0.471 RESID 163 (T): 5.557 -0.245 -2.842 -1.202 -2.816 0.520 RESID 164 (I): 6.928 1.125 ----- -4.653 -2.117 0.351 RESID 165 (S): 1.745 0.431 ----- -2.477 -2.690 1.266 RESID 166 (P): ----- -0.082 -4.211 -1.937 -2.488 ----- RESID 167 (A): 0.007 0.537 ----- -3.781 -2.879 0.496 RESID 168 (Y): 0.301 0.303 -2.762 -3.683 -2.614 -0.279 RESID 169 (L): 0.188 0.432 -2.332 -2.561 -0.780 0.728 RESID 170 (L): 1.118 0.243 ----- -3.188 -2.704 0.593 RESID 171 (W): 4.763 -0.522 -3.185 -0.410 -2.040 0.177 DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 155 Average Difference: -0.161 +/- 3.425 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 159 Average Difference: -0.002 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 2.623 ppm Count: 87 Average Difference: 2.462 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 2.853 ppm Count: 165 Average Difference: 2.440 +/- 1.484 ppm DATA CS_STAT_INFO CB RMS: 2.901 ppm Count: 159 Average Difference: 2.632 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 155 Average Difference: -0.098 +/- 0.503 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 121.235 -5.564 RESID 5 (M): HA 5.358 5.358 4.830 0.528 RESID 5 (M): C 171.746 171.746 174.625 -2.879 RESID 5 (M): CA 51.440 51.440 54.297 -2.857 RESID 5 (M): CB 33.375 33.375 36.711 -3.336 RESID 5 (M): H 8.283 8.283 7.868 0.415 RESID 6 (L): N 117.137 117.137 120.017 -2.880 RESID 6 (L): HA 5.142 5.142 4.689 0.453 RESID 6 (L): C 172.261 172.261 175.504 -3.243 RESID 6 (L): CA 50.824 50.824 53.801 -2.977 RESID 6 (L): CB 43.167 43.167 45.206 -2.039 RESID 6 (L): H 8.686 8.686 8.835 -0.149 RESID 7 (V): N 120.735 120.735 121.662 -0.927 RESID 7 (V): HA 4.865 4.865 4.352 0.513 RESID 7 (V): C 172.221 172.221 174.640 -2.419 RESID 7 (V): CA 58.057 58.057 62.000 -3.943 RESID 7 (V): CB 31.724 31.724 31.926 -0.202 RESID 7 (V): H 9.037 9.037 8.364 0.673 RESID 8 (L): N 127.265 127.265 126.247 1.018 RESID 8 (L): HA 5.023 5.023 4.301 0.722 RESID 8 (L): C 171.788 171.788 175.796 -4.008 RESID 8 (L): CA 51.347 51.347 53.582 -2.235 RESID 8 (L): CB 41.164 41.164 43.557 -2.393 RESID 8 (L): H 9.268 9.268 7.789 1.479 RESID 9 (D): N 121.012 121.012 119.897 1.115 RESID 9 (D): HA 4.909 4.909 4.679 0.230 RESID 9 (D): CA 47.124 47.124 50.148 -3.025 RESID 9 (D): CB 42.409 42.409 40.606 1.803 RESID 9 (D): H 7.994 7.994 8.222 -0.228 RESID 10 (P): HA 5.291 5.291 4.442 0.849 RESID 10 (P): C 172.808 172.808 175.019 -2.211 RESID 10 (P): CA 60.590 60.590 61.912 -1.322 RESID 10 (P): CB 32.641 32.641 32.876 -0.235 RESID 11 (A): N 117.635 117.635 121.122 -3.487 RESID 11 (A): HA 4.142 4.142 4.588 -0.446 RESID 11 (A): C 176.261 176.261 176.865 -0.604 RESID 11 (A): CA 49.568 49.568 51.710 -2.142 RESID 11 (A): CB 17.008 17.008 20.056 -3.048 RESID 11 (A): H 7.596 7.596 8.115 -0.519 RESID 12 (L): N 120.438 120.438 122.326 -1.888 RESID 12 (L): HA 4.373 4.373 4.524 -0.151 RESID 12 (L): CA 50.650 50.650 54.015 -3.365 RESID 12 (L): CB 38.144 38.144 40.968 -2.824 RESID 12 (L): H 8.534 8.534 8.288 0.246 RESID 13 (P): HA 4.324 4.324 4.551 -0.227 RESID 13 (P): CA 60.434 60.434 61.763 -1.329 RESID 13 (P): CB 29.851 29.851 32.859 -3.008 RESID 14 (A): N 123.184 123.184 122.058 1.126 RESID 14 (A): HA 4.020 4.020 4.340 -0.320 RESID 14 (A): C 174.793 174.793 176.944 -2.151 RESID 14 (A): CA 51.423 51.423 52.597 -1.174 RESID 14 (A): CB 16.195 16.195 17.953 -1.758 RESID 14 (A): H 8.455 8.455 8.520 -0.065 RESID 15 (N): N 111.259 111.259 115.250 -3.991 RESID 15 (N): HA 4.521 4.521 4.749 -0.228 RESID 15 (N): C 172.375 172.375 175.512 -3.137 RESID 15 (N): CA 50.473 50.473 52.707 -2.234 RESID 15 (N): CB 34.851 34.851 39.288 -4.438 RESID 15 (N): H 8.012 8.012 7.587 0.425 RESID 16 (I): N 121.194 121.194 122.300 -1.106 RESID 16 (I): HA 4.212 4.212 4.092 0.120 RESID 16 (I): CA 57.399 57.399 61.336 -3.937 RESID 16 (I): CB 34.110 34.110 37.617 -3.507 RESID 16 (I): H 7.367 7.367 7.714 -0.347 RESID 17 (T): N 117.674 117.674 113.447 4.227 RESID 17 (T): HA 4.710 4.710 4.562 0.148 RESID 17 (T): C 173.078 173.078 175.586 -2.508 RESID 17 (T): CA 57.222 57.222 59.077 -1.855 RESID 17 (T): CB 69.717 69.717 72.233 -2.516 RESID 17 (T): H 8.577 8.577 7.797 0.780 RESID 18 (L): N 121.057 121.057 121.359 -0.302 RESID 18 (L): HA 3.908 3.908 4.090 -0.182 RESID 18 (L): C 176.674 176.674 178.820 -2.146 RESID 18 (L): CA 55.664 55.664 57.511 -1.847 RESID 18 (L): CB 39.586 39.586 41.923 -2.337 RESID 18 (L): H 8.778 8.778 8.613 0.165 RESID 19 (K): N 115.813 115.813 119.315 -3.502 RESID 19 (K): HA 4.024 4.024 4.072 -0.048 RESID 19 (K): CA 55.761 55.761 58.633 -2.872 RESID 19 (K): CB 29.572 29.572 32.135 -2.563 RESID 19 (K): H 7.850 7.850 7.672 0.178 RESID 20 (D): N 116.001 116.001 118.160 -2.159 RESID 20 (D): HA 4.666 4.666 4.605 0.061 RESID 20 (D): C 174.838 174.838 177.706 -2.868 RESID 20 (D): CA 52.567 52.567 54.423 -1.856 RESID 20 (D): CB 40.229 40.229 40.675 -0.446 RESID 20 (D): H 7.498 7.498 8.054 -0.556 RESID 21 (L): N 121.133 121.133 123.428 -2.295 RESID 21 (L): HA 4.147 4.147 4.068 0.079 RESID 21 (L): CA 57.000 57.000 59.530 -2.530 RESID 21 (L): CB 38.071 38.071 39.983 -1.912 RESID 21 (L): H 7.695 7.695 7.154 0.541 RESID 23 (S): N 110.815 110.815 114.488 -3.673 RESID 23 (S): HA 4.214 4.214 4.260 -0.046 RESID 23 (S): CA 57.932 57.932 60.479 -2.547 RESID 23 (S): CB 60.396 60.396 63.221 -2.825 RESID 23 (S): H 7.532 7.532 7.565 -0.033 RESID 24 (L): N 121.943 121.943 119.415 2.528 RESID 24 (L): HA 4.126 4.126 4.268 -0.142 RESID 24 (L): CA 53.663 53.663 55.785 -2.122 RESID 24 (L): CB 41.869 41.869 43.815 -1.946 RESID 24 (L): H 7.348 7.348 7.173 0.175 RESID 25 (Y): N 116.328 116.328 115.619 0.709 RESID 25 (Y): HA 4.591 4.591 5.048 -0.457 RESID 25 (Y): CA 52.362 52.362 53.275 -0.913 RESID 25 (Y): CB 37.213 37.213 37.242 -0.028 RESID 25 (Y): H 7.966 7.966 7.272 0.694 RESID 26 (P): HA 4.590 4.590 4.669 -0.079 RESID 26 (P): C 176.422 176.422 177.925 -1.503 RESID 26 (P): CA 62.659 62.659 64.609 -1.950 RESID 26 (P): CB 29.398 29.398 32.068 -2.670 RESID 27 (S): N 111.342 111.342 113.641 -2.299 RESID 27 (S): HA 4.613 4.613 4.551 0.062 RESID 27 (S): CA 57.586 57.586 60.201 -2.615 RESID 27 (S): CB 60.346 60.346 63.061 -2.715 RESID 27 (S): H 8.830 8.830 8.653 0.177 RESID 28 (F): N 122.984 122.984 119.305 3.679 RESID 28 (F): HA 4.992 4.992 4.966 0.026 RESID 28 (F): CA 52.579 52.579 56.402 -3.823 RESID 28 (F): CB 32.661 32.661 39.684 -7.023 RESID 28 (F): H 8.753 8.753 8.242 0.511 RESID 29 (H): N 116.556 116.556 117.856 -1.300 RESID 29 (H): HA 4.298 4.298 4.459 -0.161 RESID 29 (H): C 172.282 172.282 175.430 -3.148 RESID 29 (H): CA 55.941 55.941 57.671 -1.730 RESID 29 (H): CB 26.656 26.656 29.612 -2.956 RESID 29 (H): H 7.451 7.451 7.914 -0.463 RESID 30 (S): N 115.482 115.482 114.624 0.858 RESID 30 (S): HA 4.611 4.611 4.428 0.183 RESID 30 (S): C 171.589 171.589 173.105 -1.516 RESID 30 (S): CA 55.239 55.239 57.031 -1.792 RESID 30 (S): CB 60.267 60.267 62.850 -2.583 RESID 30 (S): H 8.696 8.696 7.825 0.871 RESID 31 (A): N 125.327 125.327 123.032 2.295 RESID 31 (A): HA 3.312 3.312 4.385 -1.073 RESID 31 (A): CA 50.502 50.502 50.794 -0.292 RESID 31 (A): CB 16.312 16.312 20.331 -4.019 RESID 31 (A): H 7.605 7.605 6.938 0.667 RESID 32 (S): N 115.142 115.142 116.751 -1.609 RESID 32 (S): HA 4.487 4.487 4.551 -0.064 RESID 32 (S): C 171.869 171.869 173.741 -1.872 RESID 32 (S): CA 55.612 55.612 58.140 -2.528 RESID 32 (S): CB 62.147 62.147 64.354 -2.207 RESID 32 (S): H 8.949 8.949 8.382 0.567 RESID 33 (D): N 116.955 116.955 119.090 -2.135 RESID 33 (D): HA 4.680 4.680 4.871 -0.191 RESID 33 (D): C 170.979 170.979 173.369 -2.390 RESID 33 (D): CA 51.502 51.502 53.735 -2.233 RESID 33 (D): CB 41.889 41.889 44.445 -2.556 RESID 33 (D): H 7.385 7.385 7.455 -0.070 RESID 34 (I): N 116.837 116.837 120.029 -3.192 RESID 34 (I): HA 5.268 5.268 4.603 0.665 RESID 34 (I): C 170.527 170.527 173.360 -2.833 RESID 34 (I): CA 56.469 56.469 59.891 -3.422 RESID 34 (I): CB 38.344 38.344 41.019 -2.675 RESID 34 (I): H 8.690 8.690 8.240 0.450 RESID 35 (F): N 121.424 121.424 125.925 -4.501 RESID 35 (F): HA 4.841 4.841 4.913 -0.072 RESID 35 (F): CA 52.947 52.947 54.332 -1.385 RESID 35 (F): CB 37.924 37.924 40.785 -2.861 RESID 35 (F): H 8.404 8.404 8.561 -0.157 RESID 36 (N): N 119.667 119.667 118.576 1.091 RESID 36 (N): HA 5.837 5.837 5.304 0.533 RESID 36 (N): CA 49.167 49.167 52.661 -3.494 RESID 36 (N): CB 37.068 37.068 40.043 -2.975 RESID 36 (N): H 8.672 8.672 8.580 0.092 RESID 37 (V): N 115.079 115.079 117.741 -2.662 RESID 37 (V): HA 4.596 4.596 4.800 -0.204 RESID 37 (V): C 171.184 171.184 174.012 -2.828 RESID 37 (V): CA 56.363 56.363 59.226 -2.863 RESID 37 (V): CB 33.592 33.592 35.558 -1.966 RESID 37 (V): H 8.621 8.621 8.036 0.585 RESID 38 (A): N 125.075 125.075 122.252 2.823 RESID 38 (A): HA 4.633 4.633 4.609 0.024 RESID 38 (A): CA 49.472 49.472 50.995 -1.523 RESID 38 (A): CB 16.330 16.330 20.219 -3.889 RESID 38 (A): H 9.006 9.006 8.403 0.603 RESID 39 (K): N 123.664 123.664 121.410 2.254 RESID 39 (K): HA 4.102 4.102 4.437 -0.335 RESID 39 (K): CA 52.225 52.225 55.227 -3.002 RESID 39 (K): CB 30.399 30.399 32.347 -1.948 RESID 39 (K): H 8.643 8.643 8.656 -0.013 RESID 40 (P): HA 4.177 4.177 4.448 -0.271 RESID 40 (P): C 175.007 175.007 177.494 -2.487 RESID 40 (P): CA 62.383 62.383 64.800 -2.417 RESID 40 (P): CB 29.300 29.300 32.219 -2.919 RESID 41 (K): N 114.666 114.666 116.316 -1.650 RESID 41 (K): HA 4.057 4.057 4.490 -0.433 RESID 41 (K): CA 55.027 55.027 56.240 -1.213 RESID 41 (K): CB 28.854 28.854 33.447 -4.593 RESID 41 (K): H 8.419 8.419 8.215 0.204 RESID 42 (N): N 115.006 115.006 117.944 -2.938 RESID 42 (N): HA 4.989 4.989 5.106 -0.117 RESID 42 (N): CA 49.233 49.233 51.807 -2.574 RESID 42 (N): CB 36.682 36.682 39.449 -2.767 RESID 42 (N): H 7.729 7.729 7.706 0.023 RESID 43 (P): HA 4.666 4.666 4.706 -0.040 RESID 43 (P): C 174.156 174.156 176.563 -2.407 RESID 43 (P): CA 62.235 62.235 63.807 -1.572 RESID 43 (P): CB 29.268 29.268 31.955 -2.687 RESID 44 (S): N 114.353 114.353 112.310 2.043 RESID 44 (S): HA 4.394 4.394 4.459 -0.065 RESID 44 (S): CA 57.157 57.157 58.532 -1.375 RESID 44 (S): CB 60.850 60.850 63.215 -2.365 RESID 44 (S): H 7.792 7.792 8.085 -0.293 RESID 45 (T): N 115.368 115.368 116.750 -1.382 RESID 45 (T): HA 4.670 4.670 4.356 0.314 RESID 45 (T): C 169.565 169.565 173.619 -4.054 RESID 45 (T): CA 57.454 57.454 61.214 -3.760 RESID 45 (T): CB 68.685 68.685 70.284 -1.599 RESID 45 (T): H 8.221 8.221 7.610 0.611 RESID 46 (N): N 117.971 117.971 116.428 1.543 RESID 46 (N): HA 5.710 5.710 5.042 0.668 RESID 46 (N): C 172.576 172.576 174.250 -1.674 RESID 46 (N): CA 49.495 49.495 52.475 -2.980 RESID 46 (N): CB 39.429 39.429 42.580 -3.151 RESID 46 (N): H 8.367 8.367 8.319 0.048 RESID 47 (V): N 112.298 112.298 111.964 0.334 RESID 47 (V): HA 4.795 4.795 4.889 -0.094 RESID 47 (V): C 172.889 172.889 174.585 -1.696 RESID 47 (V): CA 57.475 57.475 58.959 -1.484 RESID 47 (V): CB 31.807 31.807 34.928 -3.121 RESID 47 (V): H 9.272 9.272 9.037 0.235 RESID 48 (S): N 115.257 115.257 113.807 1.450 RESID 48 (S): HA 5.449 5.449 5.278 0.171 RESID 48 (S): CA 55.515 55.515 57.525 -2.010 RESID 48 (S): CB 62.916 62.916 66.597 -3.681 RESID 48 (S): H 8.654 8.654 8.429 0.225 RESID 49 (V): N 125.395 125.395 121.663 3.732 RESID 49 (V): HA 4.428 4.428 4.315 0.113 RESID 49 (V): C 170.803 170.803 172.984 -2.181 RESID 49 (V): CA 58.323 58.323 60.337 -2.014 RESID 49 (V): CB 29.861 29.861 34.684 -4.823 RESID 49 (V): H 9.252 9.252 8.269 0.983 RESID 50 (V): N 126.413 126.413 128.873 -2.460 RESID 50 (V): HA 4.361 4.361 4.456 -0.095 RESID 50 (V): C 172.270 172.270 174.981 -2.711 RESID 50 (V): CA 58.197 58.197 60.265 -2.068 RESID 50 (V): CB 30.261 30.261 34.583 -4.322 RESID 50 (V): H 9.011 9.011 7.705 1.306 RESID 51 (V): N 123.363 123.363 122.284 1.079 RESID 51 (V): HA 4.357 4.357 4.314 0.043 RESID 51 (V): CA 58.109 58.109 61.081 -2.972 RESID 51 (V): CB 31.150 31.150 34.133 -2.983 RESID 51 (V): H 7.801 7.801 7.662 0.139 RESID 52 (F): N 121.151 121.151 121.630 -0.479 RESID 52 (F): HA 4.704 4.704 4.740 -0.036 RESID 52 (F): CA 58.898 58.898 56.954 1.944 RESID 52 (F): CB 41.250 41.250 42.404 -1.154 RESID 52 (F): H 8.161 8.161 8.821 -0.660 RESID 53 (D): N 118.329 118.329 119.845 -1.516 RESID 53 (D): HA 4.746 4.746 4.704 0.042 RESID 53 (D): C 173.974 173.974 176.136 -2.162 RESID 53 (D): CA 53.111 53.111 55.785 -2.675 RESID 53 (D): CB 39.429 39.429 42.164 -2.735 RESID 53 (D): H 9.893 9.893 8.993 0.900 RESID 54 (S): N 109.050 109.050 110.722 -1.672 RESID 54 (S): HA 4.955 4.955 4.715 0.240 RESID 54 (S): CA 54.130 54.130 56.717 -2.587 RESID 54 (S): CB 64.123 64.123 64.088 0.035 RESID 54 (S): H 7.555 7.555 7.535 0.020 RESID 55 (T): N 118.117 118.117 115.375 2.742 RESID 55 (T): HA 3.915 3.915 4.018 -0.103 RESID 55 (T): C 173.501 173.501 176.473 -2.972 RESID 55 (T): CA 63.359 63.359 65.079 -1.720 RESID 55 (T): CB 65.638 65.638 68.783 -3.145 RESID 55 (T): H 8.995 8.995 8.507 0.488 RESID 56 (K): N 123.226 123.226 120.056 3.170 RESID 56 (K): HA 4.043 4.043 4.001 0.042 RESID 56 (K): C 175.347 175.347 178.396 -3.049 RESID 56 (K): CA 56.367 56.367 59.308 -2.941 RESID 56 (K): CB 29.485 29.485 31.814 -2.329 RESID 56 (K): H 8.161 8.161 8.379 -0.218 RESID 57 (D): N 117.820 117.820 118.811 -0.991 RESID 57 (D): HA 4.365 4.365 4.584 -0.219 RESID 57 (D): CA 54.503 54.503 56.276 -1.773 RESID 57 (D): CB 38.058 38.058 41.751 -3.693 RESID 57 (D): H 7.593 7.593 7.499 0.094 RESID 58 (V): N 120.383 120.383 120.574 -0.191 RESID 58 (V): HA 2.424 2.424 2.582 -0.158 RESID 58 (V): CA 62.988 62.988 66.743 -3.755 RESID 58 (V): CB 28.487 28.487 31.483 -2.996 RESID 58 (V): H 7.281 7.281 7.268 0.013 RESID 59 (E): N 121.261 121.261 118.830 2.431 RESID 59 (E): HA 3.914 3.914 3.878 0.036 RESID 59 (E): CA 56.938 56.938 59.913 -2.975 RESID 59 (E): CB 26.582 26.582 29.403 -2.821 RESID 59 (E): H 7.922 7.922 8.142 -0.220 RESID 60 (D): N 120.765 120.765 119.372 1.393 RESID 60 (D): HA 4.369 4.369 4.395 -0.026 RESID 60 (D): CA 54.626 54.626 56.568 -1.942 RESID 60 (D): CB 37.835 37.835 40.778 -2.943 RESID 60 (D): H 8.255 8.255 7.972 0.283 RESID 61 (A): N 123.491 123.491 120.743 2.748 RESID 61 (A): HA 4.175 4.175 3.999 0.176 RESID 61 (A): C 177.885 177.885 179.857 -1.972 RESID 61 (A): CA 52.569 52.569 54.383 -1.814 RESID 61 (A): CB 17.796 17.796 18.000 -0.204 RESID 61 (A): H 7.935 7.935 7.798 0.137 RESID 62 (H): N 118.694 118.694 118.431 0.263 RESID 62 (H): HA 4.079 4.079 4.478 -0.399 RESID 62 (H): CA 56.731 56.731 57.907 -1.176 RESID 62 (H): CB 29.333 29.333 29.470 -0.137 RESID 62 (H): H 8.624 8.624 8.245 0.379 RESID 63 (S): N 114.190 114.190 114.449 -0.259 RESID 63 (S): HA 4.126 4.126 4.410 -0.284 RESID 63 (S): C 173.876 173.876 175.991 -2.115 RESID 63 (S): CA 58.749 58.749 59.745 -0.996 RESID 63 (S): CB 60.292 60.292 63.031 -2.739 RESID 63 (S): H 8.560 8.560 7.885 0.675 RESID 64 (G): N 106.617 106.617 108.821 -2.204 RESID 64 (G): CA 43.351 43.351 46.478 -3.127 RESID 64 (G): H 7.738 7.738 8.162 -0.424 RESID 65 (L): N 122.000 122.000 119.250 2.750 RESID 65 (L): HA 4.186 4.186 4.721 -0.535 RESID 65 (L): CA 53.439 53.439 54.292 -0.853 RESID 65 (L): CB 39.948 39.948 42.728 -2.780 RESID 65 (L): H 7.369 7.369 7.545 -0.176 RESID 66 (L): N 122.177 122.177 115.740 6.437 RESID 66 (L): HA 4.247 4.247 4.485 -0.238 RESID 66 (L): CA 53.191 53.191 54.898 -1.707 RESID 66 (L): CB 39.403 39.403 40.541 -1.138 RESID 66 (L): H 8.018 8.018 8.012 0.006 RESID 67 (K): N 120.859 120.859 121.760 -0.901 RESID 67 (K): HA 4.260 4.260 4.450 -0.190 RESID 67 (K): CA 54.161 54.161 55.178 -1.017 RESID 67 (K): CB 30.273 30.273 32.695 -2.422 RESID 67 (K): H 8.029 8.029 7.627 0.402 RESID 68 (G): N 108.599 108.599 108.645 -0.046 RESID 68 (G): C 171.281 171.281 173.791 -2.510 RESID 68 (G): CA 43.012 43.012 45.055 -2.043 RESID 68 (G): H 8.079 8.079 8.569 -0.490 RESID 69 (N): N 118.693 118.693 119.803 -1.110 RESID 69 (N): HA 4.769 4.769 4.813 -0.044 RESID 69 (N): C 172.672 172.672 173.533 -0.861 RESID 69 (N): CA 50.211 50.211 53.408 -3.197 RESID 69 (N): CB 36.333 36.333 39.895 -3.562 RESID 69 (N): H 8.276 8.276 7.739 0.537 RESID 70 (S): N 116.155 116.155 118.051 -1.896 RESID 70 (S): HA 4.431 4.431 4.976 -0.545 RESID 70 (S): C 172.217 172.217 173.159 -0.942 RESID 70 (S): CA 56.233 56.233 57.842 -1.609 RESID 70 (S): CB 61.116 61.116 65.271 -4.155 RESID 70 (S): H 8.280 8.280 8.011 0.269 RESID 71 (R): N 121.725 121.725 119.053 2.672 RESID 71 (R): HA 4.314 4.314 4.566 -0.252 RESID 71 (R): CA 53.637 53.637 55.884 -2.247 RESID 71 (R): CB 27.639 27.639 30.167 -2.528 RESID 71 (R): H 8.374 8.374 8.413 -0.039 RESID 72 (Q): N 120.077 120.077 119.622 0.455 RESID 72 (Q): HA 4.484 4.484 4.515 -0.031 RESID 72 (Q): C 172.511 172.511 174.368 -1.857 RESID 72 (Q): CA 52.943 52.943 55.052 -2.109 RESID 72 (Q): CB 28.004 28.004 31.688 -3.684 RESID 72 (Q): H 7.830 7.830 8.149 -0.319 RESID 73 (T): N 120.260 120.260 112.431 7.829 RESID 73 (T): HA 4.397 4.397 4.487 -0.090 RESID 73 (T): C 170.462 170.462 172.858 -2.396 RESID 73 (T): CA 59.792 59.792 60.729 -0.937 RESID 73 (T): CB 67.064 67.064 70.168 -3.104 RESID 73 (T): H 8.737 8.737 7.966 0.771 RESID 74 (V): N 123.902 123.902 117.020 6.882 RESID 74 (V): HA 5.110 5.110 4.300 0.810 RESID 74 (V): C 171.930 171.930 175.041 -3.111 RESID 74 (V): CA 57.518 57.518 61.397 -3.879 RESID 74 (V): CB 31.688 31.688 32.362 -0.674 RESID 74 (V): H 7.921 7.921 8.252 -0.331 RESID 75 (W): N 127.148 127.148 126.056 1.092 RESID 75 (W): HA 4.999 4.999 4.926 0.073 RESID 75 (W): C 172.241 172.241 176.442 -4.201 RESID 75 (W): CA 52.870 52.870 54.833 -1.963 RESID 75 (W): CB 30.682 30.682 30.411 0.271 RESID 75 (W): H 9.143 9.143 7.622 1.521 RESID 76 (R): N 121.619 121.619 120.799 0.820 RESID 76 (R): HA 4.750 4.750 4.350 0.400 RESID 76 (R): CA 53.132 53.132 56.609 -3.478 RESID 76 (R): CB 29.524 29.524 31.251 -1.727 RESID 76 (R): H 8.860 8.860 8.615 0.245 RESID 77 (G): N 110.567 110.567 108.656 1.911 RESID 77 (G): C 168.772 168.772 171.895 -3.123 RESID 77 (G): CA 43.608 43.608 45.303 -1.695 RESID 77 (G): H 8.122 8.122 8.122 0.000 RESID 78 (Y): N 116.722 116.722 120.135 -3.413 RESID 78 (Y): HA 5.562 5.562 5.003 0.559 RESID 78 (Y): CA 53.865 53.865 56.887 -3.022 RESID 78 (Y): CB 39.626 39.626 40.158 -0.532 RESID 78 (Y): H 8.867 8.867 8.250 0.617 RESID 79 (L): N 120.628 120.628 125.513 -4.885 RESID 79 (L): HA 5.577 5.577 4.528 1.049 RESID 79 (L): C 174.574 174.574 177.392 -2.818 RESID 79 (L): CA 50.530 50.530 55.899 -5.369 RESID 79 (L): CB 42.181 42.181 41.636 0.545 RESID 79 (L): H 8.853 8.853 8.854 -0.001 RESID 80 (T): N 116.583 116.583 116.001 0.582 RESID 80 (T): HA 5.573 5.573 4.559 1.014 RESID 80 (T): C 169.369 169.369 173.385 -4.016 RESID 80 (T): CA 56.194 56.194 61.393 -5.199 RESID 80 (T): CB 68.561 68.561 71.468 -2.907 RESID 80 (T): H 9.725 9.725 8.260 1.465 RESID 81 (T): N 113.045 113.045 111.008 2.037 RESID 81 (T): HA 4.479 4.479 4.537 -0.058 RESID 81 (T): C 173.143 173.143 173.444 -0.301 RESID 81 (T): CA 58.641 58.641 61.300 -2.659 RESID 81 (T): CB 67.617 67.617 69.459 -1.842 RESID 81 (T): H 7.320 7.320 8.149 -0.829 RESID 82 (D): N 125.143 125.143 123.625 1.518 RESID 82 (D): HA 4.443 4.443 4.648 -0.205 RESID 82 (D): CA 51.987 51.987 54.404 -2.417 RESID 82 (D): CB 39.157 39.157 41.700 -2.542 RESID 82 (D): H 8.314 8.314 7.855 0.459 RESID 83 (K): N 119.224 119.224 124.762 -5.538 RESID 83 (K): HA 3.693 3.693 4.158 -0.465 RESID 83 (K): C 174.124 174.124 175.751 -1.627 RESID 83 (K): CA 52.998 52.998 55.885 -2.887 RESID 83 (K): CB 30.318 30.318 31.046 -0.728 RESID 83 (K): H 7.810 7.810 8.624 -0.814 RESID 84 (E): N 119.676 119.676 121.353 -1.677 RESID 84 (E): HA 4.130 4.130 4.414 -0.284 RESID 84 (E): C 173.418 173.418 175.222 -1.804 RESID 84 (E): CA 54.334 54.334 56.358 -2.024 RESID 84 (E): CB 27.270 27.270 30.806 -3.537 RESID 84 (E): H 8.167 8.167 8.184 -0.017 RESID 85 (V): N 118.088 118.088 120.222 -2.134 RESID 85 (V): HA 4.362 4.362 4.401 -0.039 RESID 85 (V): CA 56.822 56.822 59.679 -2.857 RESID 85 (V): CB 30.761 30.761 33.509 -2.748 RESID 85 (V): H 6.917 6.917 7.811 -0.894 RESID 87 (G): N 107.536 107.536 108.836 -1.300 RESID 87 (G): C 172.179 172.179 174.829 -2.650 RESID 87 (G): CA 43.267 43.267 45.118 -1.851 RESID 87 (G): H 8.391 8.391 8.424 -0.033 RESID 88 (L): N 118.801 118.801 120.514 -1.713 RESID 88 (L): HA 4.438 4.438 4.019 0.419 RESID 88 (L): CA 52.462 52.462 55.804 -3.342 RESID 88 (L): CB 40.821 40.821 42.454 -1.633 RESID 88 (L): H 7.177 7.177 7.700 -0.523 RESID 89 (V): N 121.225 121.225 122.074 -0.849 RESID 89 (V): HA 4.329 4.329 4.453 -0.124 RESID 89 (V): CA 58.514 58.514 60.274 -1.760 RESID 89 (V): CB 31.884 31.884 35.590 -3.706 RESID 89 (V): H 8.753 8.753 8.097 0.656 RESID 90 (L): N 129.266 129.266 123.084 6.182 RESID 90 (L): HA 4.055 4.055 4.395 -0.340 RESID 90 (L): C 171.746 171.746 176.264 -4.518 RESID 90 (L): CA 53.465 53.465 54.717 -1.252 RESID 90 (L): CB 40.119 40.119 43.155 -3.036 RESID 90 (L): H 8.620 8.620 8.340 0.280 RESID 91 (M): N 126.101 126.101 120.924 5.177 RESID 91 (M): HA 4.816 4.816 4.469 0.347 RESID 91 (M): CA 50.407 50.407 56.064 -5.657 RESID 91 (M): CB 28.765 28.765 33.284 -4.519 RESID 91 (M): H 8.290 8.290 8.549 -0.259 RESID 92 (Q): N 122.413 122.413 119.172 3.241 RESID 92 (Q): HA 3.929 3.929 4.321 -0.392 RESID 92 (Q): C 172.421 172.421 176.131 -3.710 RESID 92 (Q): CA 55.740 55.740 58.461 -2.721 RESID 92 (Q): CB 26.456 26.456 29.314 -2.857 RESID 92 (Q): H 8.730 8.730 8.666 0.064 RESID 93 (D): N 112.856 112.856 116.551 -3.695 RESID 93 (D): HA 4.479 4.479 4.744 -0.265 RESID 93 (D): CA 51.111 51.111 53.849 -2.738 RESID 93 (D): CB 38.499 38.499 42.600 -4.101 RESID 93 (D): H 8.557 8.557 8.589 -0.032 RESID 94 (L): N 117.181 117.181 119.840 -2.659 RESID 94 (L): HA 5.355 5.355 4.686 0.669 RESID 94 (L): CA 49.765 49.765 53.129 -3.364 RESID 94 (L): CB 44.663 44.663 45.550 -0.887 RESID 94 (L): H 7.141 7.141 7.543 -0.402 RESID 95 (A): N 117.634 117.634 120.416 -2.782 RESID 95 (A): HA 4.536 4.536 4.657 -0.121 RESID 95 (A): C 171.930 171.930 174.637 -2.707 RESID 95 (A): CA 48.787 48.787 51.443 -2.656 RESID 95 (A): CB 20.585 20.585 21.167 -0.582 RESID 95 (A): H 8.338 8.338 7.496 0.842 RESID 96 (F): N 117.026 117.026 116.716 0.310 RESID 96 (F): HA 5.582 5.582 4.874 0.708 RESID 96 (F): C 172.303 172.303 174.833 -2.530 RESID 96 (F): CA 54.620 54.620 57.301 -2.681 RESID 96 (F): CB 39.480 39.480 43.750 -4.270 RESID 96 (F): H 9.148 9.148 8.172 0.976 RESID 97 (L): N 125.544 125.544 121.511 4.033 RESID 97 (L): HA 5.507 5.507 4.796 0.711 RESID 97 (L): C 172.103 172.103 174.308 -2.205 RESID 97 (L): CA 50.340 50.340 54.883 -4.543 RESID 97 (L): CB 44.055 44.055 46.472 -2.417 RESID 97 (L): H 9.727 9.727 8.506 1.221 RESID 98 (S): N 119.966 119.966 118.548 1.418 RESID 98 (S): HA 5.017 5.017 4.895 0.122 RESID 98 (S): CA 54.697 54.697 57.282 -2.585 RESID 98 (S): CB 63.504 63.504 65.805 -2.301 RESID 98 (S): H 9.377 9.377 8.303 1.074 RESID 99 (G): N 106.873 106.873 108.935 -2.062 RESID 99 (G): CA 42.725 42.725 45.577 -2.852 RESID 99 (G): H 8.611 8.611 8.594 0.017 RESID 100 (F): N 113.203 113.203 118.055 -4.852 RESID 100 (F): HA 4.573 4.573 4.719 -0.146 RESID 100 (F): CA 49.925 49.925 54.365 -4.441 RESID 100 (F): CB 34.871 34.871 37.848 -2.977 RESID 100 (F): H 6.247 6.247 7.110 -0.863 RESID 101 (P): HA 4.668 4.668 4.758 -0.090 RESID 101 (P): CA 60.482 60.482 61.326 -0.844 RESID 101 (P): CB 29.545 29.545 31.422 -1.877 RESID 102 (P): HA 4.800 4.800 4.528 0.272 RESID 102 (P): C 173.889 173.889 176.779 -2.890 RESID 102 (P): CA 61.121 61.121 64.038 -2.917 RESID 102 (P): CB 28.396 28.396 31.892 -3.496 RESID 103 (T): N 107.723 107.723 110.566 -2.843 RESID 103 (T): HA 4.032 4.032 4.145 -0.113 RESID 103 (T): CA 59.347 59.347 62.380 -3.033 RESID 103 (T): CB 65.694 65.694 68.020 -2.326 RESID 103 (T): H 7.083 7.083 7.833 -0.750 RESID 104 (F): N 120.962 120.962 120.220 0.742 RESID 104 (F): HA 4.450 4.450 4.891 -0.441 RESID 104 (F): CA 55.302 55.302 57.126 -1.824 RESID 104 (F): CB 36.013 36.013 42.432 -6.419 RESID 104 (F): H 7.658 7.658 7.496 0.162 RESID 105 (K): N 121.498 121.498 119.449 2.049 RESID 105 (K): HA 4.469 4.469 4.693 -0.224 RESID 105 (K): C 172.995 172.995 176.029 -3.034 RESID 105 (K): CA 53.096 53.096 56.198 -3.102 RESID 105 (K): CB 32.327 32.327 34.442 -2.115 RESID 105 (K): H 8.578 8.578 9.282 -0.704 RESID 106 (E): N 116.935 116.935 122.100 -5.165 RESID 106 (E): HA 4.870 4.870 4.614 0.256 RESID 106 (E): CA 51.743 51.743 55.330 -3.587 RESID 106 (E): CB 30.364 30.364 31.983 -1.619 RESID 106 (E): H 7.630 7.630 8.031 -0.401 RESID 107 (T): N 119.621 119.621 119.041 0.580 RESID 107 (T): HA 4.079 4.079 3.948 0.131 RESID 107 (T): CA 65.559 65.559 66.396 -0.837 RESID 107 (T): CB 64.256 64.256 68.576 -4.319 RESID 107 (T): H 8.999 8.999 8.850 0.149 RESID 108 (N): N 118.158 118.158 119.807 -1.649 RESID 108 (N): HA 4.325 4.325 4.420 -0.095 RESID 108 (N): C 174.526 174.526 177.662 -3.136 RESID 108 (N): CA 53.805 53.805 56.215 -2.410 RESID 108 (N): CB 35.373 35.373 37.849 -2.476 RESID 108 (N): H 8.955 8.955 8.684 0.271 RESID 109 (Q): N 117.945 117.945 119.799 -1.854 RESID 109 (Q): HA 4.061 4.061 4.120 -0.059 RESID 109 (Q): C 175.146 175.146 178.120 -2.974 RESID 109 (Q): CA 55.349 55.349 59.358 -4.009 RESID 109 (Q): CB 26.637 26.637 28.742 -2.105 RESID 109 (Q): H 7.373 7.373 8.255 -0.882 RESID 110 (L): N 117.444 117.444 117.167 0.277 RESID 110 (L): HA 3.638 3.638 3.683 -0.045 RESID 110 (L): C 174.946 174.946 178.328 -3.382 RESID 110 (L): CA 54.047 54.047 57.213 -3.166 RESID 110 (L): CB 39.059 39.059 40.540 -1.481 RESID 110 (L): H 6.911 6.911 7.644 -0.733 RESID 111 (K): N 117.394 117.394 118.641 -1.247 RESID 111 (K): HA 3.486 3.486 3.813 -0.327 RESID 111 (K): CA 57.653 57.653 59.443 -1.790 RESID 111 (K): CB 30.445 30.445 32.200 -1.755 RESID 111 (K): H 8.114 8.114 7.971 0.143 RESID 112 (T): N 107.342 107.342 113.054 -5.712 RESID 112 (T): HA 4.087 4.087 4.154 -0.067 RESID 112 (T): C 172.243 172.243 175.904 -3.661 RESID 112 (T): CA 61.479 61.479 65.333 -3.854 RESID 112 (T): CB 66.694 66.694 68.613 -1.919 RESID 112 (T): H 7.261 7.261 7.901 -0.640 RESID 113 (K): N 118.725 118.725 120.000 -1.275 RESID 113 (K): HA 4.470 4.470 4.388 0.082 RESID 113 (K): C 173.361 173.361 176.559 -3.198 RESID 113 (K): CA 51.574 51.574 55.396 -3.822 RESID 113 (K): CB 30.634 30.634 32.390 -1.756 RESID 113 (K): H 7.190 7.190 7.426 -0.236 RESID 114 (L): N 119.469 119.469 121.077 -1.608 RESID 114 (L): HA 4.140 4.140 4.094 0.046 RESID 114 (L): CA 50.674 50.674 54.529 -3.855 RESID 114 (L): CB 39.043 39.043 41.413 -2.370 RESID 114 (L): H 7.116 7.116 7.230 -0.114 RESID 115 (P): HA 4.572 4.572 4.585 -0.013 RESID 115 (P): C 175.325 175.325 177.575 -2.250 RESID 115 (P): CA 60.048 60.048 63.483 -3.436 RESID 115 (P): CB 29.583 29.583 32.055 -2.472 RESID 116 (E): N 125.753 125.753 115.955 9.798 RESID 116 (E): HA 4.115 4.115 3.804 0.311 RESID 116 (E): CA 56.958 56.958 59.470 -2.512 RESID 116 (E): CB 26.981 26.981 28.279 -1.298 RESID 116 (E): H 9.130 9.130 8.605 0.525 RESID 117 (N): N 115.318 115.318 118.981 -3.663 RESID 117 (N): HA 4.375 4.375 4.450 -0.075 RESID 117 (N): C 172.675 172.675 176.140 -3.465 RESID 117 (N): CA 52.663 52.663 55.288 -2.625 RESID 117 (N): CB 34.637 34.637 38.566 -3.929 RESID 117 (N): H 8.767 8.767 8.324 0.443 RESID 118 (L): N 117.316 117.316 118.189 -0.873 RESID 118 (L): HA 4.347 4.347 4.493 -0.146 RESID 118 (L): CA 53.577 53.577 53.975 -0.398 RESID 118 (L): CB 41.273 41.273 41.530 -0.257 RESID 118 (L): H 7.445 7.445 7.636 -0.191 RESID 119 (S): N 113.505 113.505 114.190 -0.685 RESID 119 (S): HA 3.871 3.871 4.595 -0.724 RESID 119 (S): C 172.947 172.947 176.339 -3.392 RESID 119 (S): CA 58.516 58.516 58.544 -0.028 RESID 119 (S): CB 60.179 60.179 64.296 -4.117 RESID 119 (S): H 8.545 8.545 8.230 0.315 RESID 120 (S): N 111.486 111.486 119.365 -7.879 RESID 120 (S): HA 4.345 4.345 4.244 0.101 RESID 120 (S): CA 57.020 57.020 61.267 -4.247 RESID 120 (S): CB 60.870 60.870 63.307 -2.437 RESID 120 (S): H 7.889 7.889 7.833 0.056 RESID 121 (K): N 118.294 118.294 118.575 -0.281 RESID 121 (K): HA 4.615 4.615 4.604 0.011 RESID 121 (K): C 173.510 173.510 174.644 -1.134 RESID 121 (K): CA 54.200 54.200 55.315 -1.115 RESID 121 (K): CB 33.891 33.891 32.134 1.757 RESID 121 (K): H 7.632 7.632 8.081 -0.449 RESID 122 (V): N 110.300 110.300 114.682 -4.382 RESID 122 (V): HA 5.213 5.213 4.699 0.514 RESID 122 (V): CA 55.452 55.452 59.665 -4.213 RESID 122 (V): CB 33.601 33.601 35.165 -1.564 RESID 122 (V): H 7.308 7.308 7.551 -0.243 RESID 123 (K): N 119.285 119.285 116.989 2.296 RESID 123 (K): HA 4.556 4.556 4.577 -0.021 RESID 123 (K): C 173.165 173.165 174.075 -0.910 RESID 123 (K): CA 51.695 51.695 54.422 -2.727 RESID 123 (K): CB 32.894 32.894 34.342 -1.448 RESID 123 (K): H 8.740 8.740 7.704 1.036 RESID 124 (L): N 126.921 126.921 120.816 6.105 RESID 124 (L): HA 4.127 4.127 4.423 -0.296 RESID 124 (L): C 172.462 172.462 176.518 -4.056 RESID 124 (L): CA 52.549 52.549 54.816 -2.267 RESID 124 (L): CB 39.328 39.328 43.654 -4.326 RESID 124 (L): H 9.050 9.050 8.439 0.611 RESID 125 (L): N 126.099 126.099 117.664 8.435 RESID 125 (L): HA 4.317 4.317 4.689 -0.372 RESID 125 (L): C 173.981 173.981 176.604 -2.623 RESID 125 (L): CA 53.464 53.464 55.271 -1.807 RESID 125 (L): CB 39.649 39.649 42.906 -3.257 RESID 125 (L): H 8.681 8.681 8.078 0.603 RESID 126 (Q): N 113.030 113.030 121.043 -8.013 RESID 126 (Q): HA 4.371 4.371 4.709 -0.338 RESID 126 (Q): CA 52.134 52.134 55.109 -2.975 RESID 126 (Q): CB 31.027 31.027 31.253 -0.226 RESID 126 (Q): H 7.044 7.044 7.495 -0.451 RESID 127 (L): N 126.206 126.206 124.464 1.742 RESID 127 (L): HA 4.475 4.475 4.697 -0.222 RESID 127 (L): CA 52.003 52.003 54.340 -2.337 RESID 127 (L): CB 42.676 42.676 45.303 -2.627 RESID 127 (L): H 8.423 8.423 8.584 -0.161 RESID 128 (Y): N 127.886 127.886 123.738 4.148 RESID 128 (Y): HA 4.921 4.921 4.614 0.307 RESID 128 (Y): CA 54.184 54.184 58.446 -4.262 RESID 128 (Y): CB 34.272 34.272 39.419 -5.147 RESID 128 (Y): H 9.060 9.060 8.353 0.707 RESID 129 (S): N 120.191 120.191 120.071 0.120 RESID 129 (S): HA 4.039 4.039 4.409 -0.370 RESID 129 (S): CA 52.327 52.327 59.873 -7.546 RESID 129 (S): CB 60.236 60.236 63.351 -3.115 RESID 129 (S): H 8.673 8.673 8.867 -0.194 RESID 130 (E): N 121.619 121.619 120.528 1.091 RESID 130 (E): HA 4.197 4.197 4.429 -0.232 RESID 130 (E): C 174.506 174.506 175.081 -0.575 RESID 130 (E): CA 56.326 56.326 56.922 -0.596 RESID 130 (E): CB 26.352 26.352 30.643 -4.292 RESID 130 (E): H 9.215 9.215 8.306 0.909 RESID 131 (A): N 119.654 119.654 123.346 -3.692 RESID 131 (A): HA 4.445 4.445 4.669 -0.224 RESID 131 (A): C 173.627 173.627 177.921 -4.294 RESID 131 (A): CA 48.899 48.899 51.658 -2.759 RESID 131 (A): CB 17.914 17.914 19.844 -1.930 RESID 131 (A): H 7.482 7.482 8.174 -0.692 RESID 132 (S): N 112.146 112.146 118.761 -6.615 RESID 132 (S): HA 3.798 3.798 4.760 -0.962 RESID 132 (S): C 170.185 170.185 173.258 -3.073 RESID 132 (S): CA 56.274 56.274 58.708 -2.434 RESID 132 (S): CB 58.940 58.940 61.517 -2.577 RESID 132 (S): H 7.971 7.971 8.706 -0.735 RESID 133 (V): N 113.757 113.757 120.397 -6.640 RESID 133 (V): HA 5.276 5.276 4.605 0.671 RESID 133 (V): C 171.163 171.163 174.029 -2.866 RESID 133 (V): CA 56.800 56.800 61.166 -4.366 RESID 133 (V): CB 34.311 34.311 36.375 -2.064 RESID 133 (V): H 7.553 7.553 8.118 -0.565 RESID 134 (A): N 125.522 125.522 125.938 -0.416 RESID 134 (A): HA 5.484 5.484 5.017 0.467 RESID 134 (A): CA 47.415 47.415 50.429 -3.014 RESID 134 (A): CB 20.194 20.194 22.507 -2.313 RESID 134 (A): H 9.717 9.717 8.534 1.183 RESID 135 (L): N 124.257 124.257 118.705 5.552 RESID 135 (L): HA 4.671 4.671 4.519 0.152 RESID 135 (L): CA 63.200 63.200 53.706 9.494 RESID 135 (L): CB 42.726 42.726 46.530 -3.804 RESID 135 (L): H 8.939 8.939 8.455 0.484 RESID 136 (L): N 125.422 125.422 120.102 5.320 RESID 136 (L): HA 4.979 4.979 4.636 0.343 RESID 136 (L): C 171.568 171.568 174.279 -2.711 RESID 136 (L): CA 49.953 49.953 53.309 -3.356 RESID 136 (L): CB 42.798 42.798 46.727 -3.929 RESID 136 (L): H 9.236 9.236 8.416 0.820 RESID 137 (K): N 120.142 120.142 122.371 -2.229 RESID 137 (K): HA 5.012 5.012 4.592 0.420 RESID 137 (K): CA 51.398 51.398 54.910 -3.512 RESID 137 (K): CB 33.145 33.145 34.415 -1.270 RESID 137 (K): H 8.807 8.807 7.847 0.960 RESID 138 (L): N 128.557 128.557 124.282 4.275 RESID 138 (L): HA 4.273 4.273 4.520 -0.247 RESID 138 (L): C 173.512 173.512 175.868 -2.356 RESID 138 (L): CA 52.289 52.289 54.309 -2.020 RESID 138 (L): CB 39.208 39.208 43.079 -3.871 RESID 138 (L): H 8.717 8.717 8.031 0.686 RESID 139 (N): N 122.417 122.417 116.627 5.790 RESID 139 (N): HA 4.332 4.332 4.719 -0.387 RESID 139 (N): C 173.325 173.325 174.600 -1.275 RESID 139 (N): CA 52.778 52.778 53.228 -0.450 RESID 139 (N): CB 34.957 34.957 40.656 -5.699 RESID 139 (N): H 8.156 8.156 8.588 -0.432 RESID 140 (N): N 117.053 117.053 119.725 -2.672 RESID 140 (N): HA 5.035 5.035 5.181 -0.146 RESID 140 (N): CA 47.711 47.711 50.745 -3.034 RESID 140 (N): CB 37.855 37.855 39.717 -1.862 RESID 140 (N): H 9.065 9.065 8.264 0.801 RESID 141 (P): HA 4.204 4.204 4.493 -0.289 RESID 141 (P): CA 62.720 62.720 64.263 -1.543 RESID 141 (P): CB 28.283 28.283 32.070 -3.787 RESID 142 (K): N 116.432 116.432 119.005 -2.573 RESID 142 (K): HA 4.207 4.207 4.186 0.021 RESID 142 (K): C 175.296 175.296 177.275 -1.979 RESID 142 (K): CA 55.710 55.710 58.239 -2.529 RESID 142 (K): CB 29.504 29.504 31.943 -2.439 RESID 142 (K): H 8.096 8.096 8.319 -0.223 RESID 143 (D): N 118.624 118.624 118.416 0.208 RESID 143 (D): HA 4.578 4.578 4.778 -0.200 RESID 143 (D): CA 53.559 53.559 54.586 -1.027 RESID 143 (D): CB 38.271 38.271 42.091 -3.820 RESID 143 (D): H 8.263 8.263 7.774 0.489 RESID 144 (F): N 120.181 120.181 122.741 -2.560 RESID 144 (F): HA 3.794 3.794 4.240 -0.446 RESID 144 (F): CA 60.081 60.081 61.335 -1.254 RESID 144 (F): CB 36.538 36.538 39.538 -3.000 RESID 144 (F): H 7.802 7.802 7.990 -0.188 RESID 145 (Q): N 116.568 116.568 117.009 -0.441 RESID 145 (Q): HA 3.996 3.996 3.839 0.157 RESID 145 (Q): C 175.416 175.416 177.044 -1.628 RESID 145 (Q): CA 56.261 56.261 58.769 -2.508 RESID 145 (Q): CB 25.574 25.574 28.514 -2.940 RESID 145 (Q): H 8.160 8.160 8.108 0.052 RESID 146 (E): N 118.425 118.425 118.320 0.105 RESID 146 (E): HA 4.079 4.079 4.163 -0.084 RESID 146 (E): C 176.044 176.044 178.840 -2.796 RESID 146 (E): CA 55.748 55.748 57.858 -2.110 RESID 146 (E): CB 27.020 27.020 29.555 -2.535 RESID 146 (E): H 7.687 7.687 7.351 0.336 RESID 147 (L): N 119.274 119.274 122.768 -3.494 RESID 147 (L): HA 3.974 3.974 3.971 0.003 RESID 147 (L): CA 54.492 54.492 57.704 -3.212 RESID 147 (L): CB 39.483 39.483 41.318 -1.835 RESID 147 (L): H 7.906 7.906 8.400 -0.494 RESID 148 (N): N 115.796 115.796 116.813 -1.017 RESID 148 (N): HA 4.416 4.416 4.186 0.230 RESID 148 (N): CA 51.937 51.937 55.749 -3.812 RESID 148 (N): CB 37.015 37.015 38.319 -1.304 RESID 148 (N): H 7.831 7.831 8.141 -0.310 RESID 149 (K): N 118.676 118.676 116.051 2.625 RESID 149 (K): HA 4.213 4.213 4.480 -0.267 RESID 149 (K): CA 54.505 54.505 54.889 -0.384 RESID 149 (K): CB 30.369 30.369 32.539 -2.170 RESID 149 (K): H 7.563 7.563 7.341 0.222 RESID 150 (Q): N 119.042 119.042 121.004 -1.962 RESID 150 (Q): HA 4.244 4.244 4.269 -0.025 RESID 150 (Q): CA 53.800 53.800 57.147 -3.347 RESID 150 (Q): CB 26.378 26.378 29.192 -2.814 RESID 150 (Q): H 7.916 7.916 7.632 0.284 RESID 151 (T): N 113.584 113.584 113.183 0.401 RESID 151 (T): HA 4.249 4.249 4.532 -0.283 RESID 151 (T): CA 60.157 60.157 62.230 -2.073 RESID 151 (T): CB 66.718 66.718 69.098 -2.380 RESID 151 (T): H 8.035 8.035 8.328 -0.293 RESID 152 (K): N 121.773 121.773 120.687 1.086 RESID 152 (K): HA 4.262 4.262 4.400 -0.138 RESID 152 (K): C 174.612 174.612 174.985 -0.373 RESID 152 (K): CA 54.295 54.295 56.326 -2.031 RESID 152 (K): CB 30.028 30.028 33.645 -3.617 RESID 152 (K): H 8.072 8.072 7.847 0.225 RESID 153 (K): N 119.573 119.573 118.687 0.886 RESID 153 (K): HA 4.217 4.217 4.491 -0.274 RESID 153 (K): C 173.729 173.729 175.329 -1.600 RESID 153 (K): CA 54.498 54.498 55.510 -1.012 RESID 153 (K): CB 29.906 29.906 34.108 -4.202 RESID 153 (K): H 8.035 8.035 7.878 0.157 RESID 154 (N): N 116.954 116.954 120.918 -3.964 RESID 154 (N): HA 4.769 4.769 4.845 -0.076 RESID 154 (N): CA 51.500 51.500 52.533 -1.033 RESID 154 (N): CB 36.417 36.417 39.826 -3.409 RESID 154 (N): H 8.115 8.115 8.505 -0.390 RESID 155 (M): N 121.588 121.588 122.713 -1.125 RESID 155 (M): HA 4.728 4.728 4.650 0.078 RESID 155 (M): C 171.622 171.622 175.405 -3.783 RESID 155 (M): CA 52.041 52.041 55.557 -3.516 RESID 155 (M): CB 31.515 31.515 34.334 -2.819 RESID 155 (M): H 8.247 8.247 8.614 -0.367 RESID 156 (T): N 112.525 112.525 114.861 -2.336 RESID 156 (T): HA 5.246 5.246 5.067 0.179 RESID 156 (T): C 171.869 171.869 172.600 -0.731 RESID 156 (T): CA 57.090 57.090 61.848 -4.758 RESID 156 (T): CB 70.166 70.166 71.441 -1.275 RESID 156 (T): H 7.868 7.868 8.633 -0.765 RESID 157 (I): N 118.302 118.302 122.447 -4.145 RESID 157 (I): HA 4.239 4.239 4.451 -0.212 RESID 157 (I): C 172.628 172.628 175.092 -2.464 RESID 157 (I): CA 59.052 59.052 60.832 -1.780 RESID 157 (I): CB 39.243 39.243 41.980 -2.737 RESID 157 (I): H 8.386 8.386 8.932 -0.546 RESID 158 (D): N 128.218 128.218 129.499 -1.281 RESID 158 (D): HA 4.337 4.337 4.380 -0.043 RESID 158 (D): C 173.321 173.321 176.899 -3.578 RESID 158 (D): CA 52.762 52.762 55.375 -2.613 RESID 158 (D): CB 37.115 37.115 40.278 -3.163 RESID 158 (D): H 9.300 9.300 9.239 0.061 RESID 159 (G): N 102.560 102.560 102.458 0.102 RESID 159 (G): CA 42.883 42.883 44.992 -2.109 RESID 159 (G): H 8.469 8.469 8.509 -0.040 RESID 160 (K): N 121.770 121.770 119.469 2.301 RESID 160 (K): HA 4.566 4.566 4.634 -0.068 RESID 160 (K): C 172.868 172.868 174.421 -1.553 RESID 160 (K): CA 52.688 52.688 54.977 -2.289 RESID 160 (K): CB 30.130 30.130 35.546 -5.416 RESID 160 (K): H 8.034 8.034 7.822 0.212 RESID 161 (E): N 123.150 123.150 123.042 0.108 RESID 161 (E): HA 4.266 4.266 4.991 -0.725 RESID 161 (E): C 173.610 173.610 176.141 -2.531 RESID 161 (E): CA 54.388 54.388 55.389 -1.001 RESID 161 (E): CB 28.018 28.018 30.837 -2.819 RESID 161 (E): H 8.551 8.551 8.579 -0.028 RESID 162 (L): N 123.255 123.255 122.567 0.688 RESID 162 (L): HA 4.939 4.939 4.662 0.277 RESID 162 (L): C 173.609 173.609 176.735 -3.126 RESID 162 (L): CA 50.918 50.918 53.976 -3.058 RESID 162 (L): CB 41.030 41.030 45.316 -4.286 RESID 162 (L): H 8.332 8.332 8.125 0.207 RESID 163 (T): N 115.587 115.587 113.911 1.676 RESID 163 (T): HA 4.536 4.536 4.680 -0.144 RESID 163 (T): C 170.428 170.428 172.795 -2.367 RESID 163 (T): CA 59.334 59.334 61.164 -1.830 RESID 163 (T): CB 68.883 68.883 71.583 -2.700 RESID 163 (T): H 8.541 8.541 7.956 0.585 RESID 164 (I): N 127.058 127.058 122.915 4.143 RESID 164 (I): HA 5.164 5.164 4.403 0.761 RESID 164 (I): CA 56.814 56.814 60.177 -3.363 RESID 164 (I): CB 37.130 37.130 40.788 -3.658 RESID 164 (I): H 8.871 8.871 8.533 0.338 RESID 165 (S): N 122.727 122.727 119.103 3.624 RESID 165 (S): HA 5.305 5.305 4.944 0.361 RESID 165 (S): CA 53.505 53.505 56.410 -2.905 RESID 165 (S): CB 61.937 61.937 64.855 -2.918 RESID 165 (S): H 9.327 9.327 8.430 0.897 RESID 166 (P): HA 4.320 4.320 4.460 -0.140 RESID 166 (P): C 170.973 170.973 175.414 -4.441 RESID 166 (P): CA 60.363 60.363 62.642 -2.279 RESID 166 (P): CB 29.866 29.866 32.334 -2.468 RESID 167 (A): N 120.909 120.909 121.825 -0.916 RESID 167 (A): HA 4.809 4.809 4.795 0.014 RESID 167 (A): CA 47.629 47.629 51.018 -3.389 RESID 167 (A): CB 20.021 20.021 22.043 -2.022 RESID 167 (A): H 8.258 8.258 7.901 0.357 RESID 168 (Y): N 117.928 117.928 117.412 0.516 RESID 168 (Y): HA 5.123 5.123 4.837 0.286 RESID 168 (Y): C 171.450 171.450 173.801 -2.351 RESID 168 (Y): CA 53.412 53.412 57.593 -4.181 RESID 168 (Y): CB 40.023 40.023 42.868 -2.845 RESID 168 (Y): H 8.300 8.300 8.630 -0.330 RESID 169 (L): N 123.466 123.466 123.088 0.378 RESID 169 (L): HA 5.030 5.030 4.805 0.225 RESID 169 (L): C 172.024 172.024 174.322 -2.298 RESID 169 (L): CA 51.286 51.286 53.898 -2.612 RESID 169 (L): CB 42.944 42.944 43.444 -0.500 RESID 169 (L): H 9.295 9.295 8.664 0.631 RESID 170 (L): N 126.697 126.697 124.461 2.236 RESID 170 (L): HA 4.618 4.618 4.555 0.063 RESID 170 (L): CA 50.887 50.887 54.150 -3.263 RESID 170 (L): CB 42.678 42.678 44.967 -2.289 RESID 170 (L): H 8.660 8.660 8.493 0.167 RESID 171 (W): N 124.921 124.921 119.566 5.355 RESID 171 (W): HA 5.088 5.088 5.042 0.046 RESID 171 (W): C 172.381 172.381 174.840 -2.459 RESID 171 (W): CA 54.029 54.029 54.498 -0.470 RESID 171 (W): CB 28.203 28.203 29.769 -1.566 RESID 171 (W): H 8.373 8.373 8.608 -0.235 N HA C CA CB H RESID 6 (L): -2.880 0.453 -3.243 -2.977 -2.039 -0.149 RESID 7 (V): -0.927 0.513 -2.419 -3.943 -0.202 0.673 RESID 8 (L): 1.018 0.722 -4.008 -2.235 -2.393 1.479 RESID 9 (D): 1.115 0.230 ----- -3.025 1.803 -0.228 RESID 10 (P): ----- 0.849 -2.211 -1.322 -0.235 ----- RESID 11 (A): -3.487 -0.446 -0.604 -2.142 -3.048 -0.519 RESID 12 (L): -1.888 -0.151 ----- -3.365 -2.824 0.246 RESID 13 (P): ----- -0.227 ----- -1.329 -3.008 ----- RESID 14 (A): 1.126 -0.320 -2.151 -1.174 -1.758 -0.065 RESID 15 (N): -3.991 -0.228 -3.137 -2.234 -4.438 0.425 RESID 16 (I): -1.106 0.120 ----- -3.937 -3.507 -0.347 RESID 17 (T): 4.227 0.148 -2.508 -1.855 -2.516 0.780 RESID 18 (L): -0.302 -0.182 -2.146 -1.847 -2.337 0.165 RESID 19 (K): -3.502 -0.048 ----- -2.872 -2.563 0.178 RESID 20 (D): -2.159 0.061 -2.868 -1.856 -0.446 -0.556 RESID 21 (L): -2.295 0.079 ----- -2.530 -1.912 0.541 RESID 23 (S): -3.673 -0.046 ----- -2.547 -2.825 -0.033 RESID 24 (L): 2.528 -0.142 ----- -2.122 -1.946 0.175 RESID 25 (Y): 0.709 -0.457 ----- -0.913 -0.028 0.694 RESID 26 (P): ----- -0.079 -1.503 -1.950 -2.670 ----- RESID 27 (S): -2.299 0.062 ----- -2.615 -2.715 0.177 RESID 28 (F): 3.679 0.026 ----- -3.823 -7.023 0.511 RESID 29 (H): -1.300 -0.161 -3.148 -1.730 -2.956 -0.463 RESID 30 (S): 0.858 0.183 -1.516 -1.792 -2.583 0.871 RESID 31 (A): 2.295 -1.073 ----- -0.292 -4.019 0.667 RESID 32 (S): -1.609 -0.064 -1.872 -2.528 -2.207 0.567 RESID 33 (D): -2.135 -0.191 -2.390 -2.233 -2.556 -0.070 RESID 34 (I): -3.192 0.665 -2.833 -3.422 -2.675 0.450 RESID 35 (F): -4.501 -0.072 ----- -1.385 -2.861 -0.157 RESID 36 (N): 1.091 0.533 ----- -3.494 -2.975 0.092 RESID 37 (V): -2.662 -0.204 -2.828 -2.863 -1.966 0.585 RESID 38 (A): 2.823 0.024 ----- -1.523 -3.889 0.603 RESID 39 (K): 2.254 -0.335 ----- -3.002 -1.948 -0.013 RESID 40 (P): ----- -0.271 -2.487 -2.417 -2.919 ----- RESID 41 (K): -1.650 -0.433 ----- -1.213 -4.593 0.204 RESID 42 (N): -2.938 -0.117 ----- -2.574 -2.767 0.023 RESID 43 (P): ----- -0.040 -2.407 -1.572 -2.687 ----- RESID 44 (S): 2.043 -0.065 ----- -1.375 -2.365 -0.293 RESID 45 (T): -1.382 0.314 -4.054 -3.760 -1.599 0.611 RESID 46 (N): 1.543 0.668 -1.674 -2.980 -3.151 0.048 RESID 47 (V): 0.334 -0.094 -1.696 -1.484 -3.121 0.235 RESID 48 (S): 1.450 0.171 ----- -2.010 -3.681 0.225 RESID 49 (V): 3.732 0.113 -2.181 -2.014 -4.823 0.983 RESID 50 (V): -2.460 -0.095 -2.711 -2.068 -4.322 1.306 RESID 51 (V): 1.079 0.043 ----- -2.972 -2.983 0.139 RESID 52 (F): -0.479 -0.036 ----- 1.944 -1.154 -0.660 RESID 53 (D): -1.516 0.042 -2.162 -2.675 -2.735 0.900 RESID 54 (S): -1.672 0.240 ----- -2.587 0.035 0.020 RESID 55 (T): 2.742 -0.103 -2.972 -1.720 -3.145 0.488 RESID 56 (K): 3.170 0.042 -3.049 -2.941 -2.329 -0.218 RESID 57 (D): -0.991 -0.219 ----- -1.773 -3.693 0.094 RESID 58 (V): -0.191 -0.158 ----- -3.755 -2.996 0.013 RESID 59 (E): 2.431 0.036 ----- -2.975 -2.821 -0.220 RESID 60 (D): 1.393 -0.026 ----- -1.942 -2.943 0.283 RESID 61 (A): 2.748 0.176 -1.972 -1.814 -0.204 0.137 RESID 62 (H): 0.263 -0.399 ----- -1.176 -0.137 0.379 RESID 63 (S): -0.259 -0.284 -2.115 -0.996 -2.739 0.675 RESID 64 (G): -2.204 ----- ----- -3.127 ----- -0.424 RESID 65 (L): 2.750 -0.535 ----- -0.853 -2.780 -0.176 RESID 66 (L): 6.437 -0.238 ----- -1.707 -1.138 0.006 RESID 67 (K): -0.901 -0.190 ----- -1.017 -2.422 0.402 RESID 68 (G): -0.046 ----- -2.510 -2.043 ----- -0.490 RESID 69 (N): -1.110 -0.044 -0.861 -3.197 -3.562 0.537 RESID 70 (S): -1.896 -0.545 -0.942 -1.609 -4.155 0.269 RESID 71 (R): 2.672 -0.252 ----- -2.247 -2.528 -0.039 RESID 72 (Q): 0.455 -0.031 -1.857 -2.109 -3.684 -0.319 RESID 73 (T): 7.829 -0.090 -2.396 -0.937 -3.104 0.771 RESID 74 (V): 6.882 0.810 -3.111 -3.879 -0.674 -0.331 RESID 75 (W): 1.092 0.073 -4.201 -1.963 0.271 1.521 RESID 76 (R): 0.820 0.400 ----- -3.478 -1.727 0.245 RESID 77 (G): 1.911 ----- -3.123 -1.695 ----- 0.000 RESID 78 (Y): -3.413 0.559 ----- -3.022 -0.532 0.617 RESID 79 (L): -4.885 1.049 -2.818 -5.369 0.545 -0.001 RESID 80 (T): 0.582 1.014 -4.016 -5.199 -2.907 1.465 RESID 81 (T): 2.037 -0.058 -0.301 -2.659 -1.842 -0.829 RESID 82 (D): 1.518 -0.205 ----- -2.417 -2.542 0.459 RESID 83 (K): -5.538 -0.465 -1.627 -2.887 -0.728 -0.814 RESID 84 (E): -1.677 -0.284 -1.804 -2.024 -3.537 -0.017 RESID 85 (V): -2.134 -0.039 ----- -2.857 -2.748 -0.894 RESID 87 (G): -1.300 ----- -2.650 -1.851 ----- -0.033 RESID 88 (L): -1.713 0.419 ----- -3.342 -1.633 -0.523 RESID 89 (V): -0.849 -0.124 ----- -1.760 -3.706 0.656 RESID 90 (L): 6.182 -0.340 -4.518 -1.252 -3.036 0.280 RESID 91 (M): 5.177 0.347 ----- -5.657 -4.519 -0.259 RESID 92 (Q): 3.241 -0.392 -3.710 -2.721 -2.857 0.064 RESID 93 (D): -3.695 -0.265 ----- -2.738 -4.101 -0.032 RESID 94 (L): -2.659 0.669 ----- -3.364 -0.887 -0.402 RESID 95 (A): -2.782 -0.121 -2.707 -2.656 -0.582 0.842 RESID 96 (F): 0.310 0.708 -2.530 -2.681 -4.270 0.976 RESID 97 (L): 4.033 0.711 -2.205 -4.543 -2.417 1.221 RESID 98 (S): 1.418 0.122 ----- -2.585 -2.301 1.074 RESID 99 (G): -2.062 ----- ----- -2.852 ----- 0.017 RESID 100 (F): -4.852 -0.146 ----- -4.441 -2.977 -0.863 RESID 101 (P): ----- -0.090 ----- -0.844 -1.877 ----- RESID 102 (P): ----- 0.272 -2.890 -2.917 -3.496 ----- RESID 103 (T): -2.843 -0.113 ----- -3.033 -2.326 -0.750 RESID 104 (F): 0.742 -0.441 ----- -1.824 -6.419 0.162 RESID 105 (K): 2.049 -0.224 -3.034 -3.102 -2.115 -0.704 RESID 106 (E): -5.165 0.256 ----- -3.587 -1.619 -0.401 RESID 107 (T): 0.580 0.131 ----- -0.837 -4.319 0.149 RESID 108 (N): -1.649 -0.095 -3.136 -2.410 -2.476 0.271 RESID 109 (Q): -1.854 -0.059 -2.974 -4.009 -2.105 -0.882 RESID 110 (L): 0.277 -0.045 -3.382 -3.166 -1.481 -0.733 RESID 111 (K): -1.247 -0.327 ----- -1.790 -1.755 0.143 RESID 112 (T): -5.712 -0.067 -3.661 -3.854 -1.919 -0.640 RESID 113 (K): -1.275 0.082 -3.198 -3.822 -1.756 -0.236 RESID 114 (L): -1.608 0.046 ----- -3.855 -2.370 -0.114 RESID 115 (P): ----- -0.013 -2.250 -3.436 -2.472 ----- RESID 116 (E): 9.798 0.311 ----- -2.512 -1.298 0.525 RESID 117 (N): -3.663 -0.075 -3.465 -2.625 -3.929 0.443 RESID 118 (L): -0.873 -0.146 ----- -0.398 -0.257 -0.191 RESID 119 (S): -0.685 -0.724 -3.392 -0.028 -4.117 0.315 RESID 120 (S): -7.879 0.101 ----- -4.247 -2.437 0.056 RESID 121 (K): -0.281 0.011 -1.134 -1.115 1.757 -0.449 RESID 122 (V): -4.382 0.514 ----- -4.213 -1.564 -0.243 RESID 123 (K): 2.296 -0.021 -0.910 -2.727 -1.448 1.036 RESID 124 (L): 6.105 -0.296 -4.056 -2.267 -4.326 0.611 RESID 125 (L): 8.435 -0.372 -2.623 -1.807 -3.257 0.603 RESID 126 (Q): -8.013 -0.338 ----- -2.975 -0.226 -0.451 RESID 127 (L): 1.742 -0.222 ----- -2.337 -2.627 -0.161 RESID 128 (Y): 4.148 0.307 ----- -4.262 -5.147 0.707 RESID 129 (S): 0.120 -0.370 ----- -7.546 -3.115 -0.194 RESID 130 (E): 1.091 -0.232 -0.575 -0.596 -4.292 0.909 RESID 131 (A): -3.692 -0.224 -4.294 -2.759 -1.930 -0.692 RESID 132 (S): -6.615 -0.962 -3.073 -2.434 -2.577 -0.735 RESID 133 (V): -6.640 0.671 -2.866 -4.366 -2.064 -0.565 RESID 134 (A): -0.416 0.467 ----- -3.014 -2.313 1.183 RESID 135 (L): 5.552 0.152 ----- 9.494 -3.804 0.484 RESID 136 (L): 5.320 0.343 -2.711 -3.356 -3.929 0.820 RESID 137 (K): -2.229 0.420 ----- -3.512 -1.270 0.960 RESID 138 (L): 4.275 -0.247 -2.356 -2.020 -3.871 0.686 RESID 139 (N): 5.790 -0.387 -1.275 -0.450 -5.699 -0.432 RESID 140 (N): -2.672 -0.146 ----- -3.034 -1.862 0.801 RESID 141 (P): ----- -0.289 ----- -1.543 -3.787 ----- RESID 142 (K): -2.573 0.021 -1.979 -2.529 -2.439 -0.223 RESID 143 (D): 0.208 -0.200 ----- -1.027 -3.820 0.489 RESID 144 (F): -2.560 -0.446 ----- -1.254 -3.000 -0.188 RESID 145 (Q): -0.441 0.157 -1.628 -2.508 -2.940 0.052 RESID 146 (E): 0.105 -0.084 -2.796 -2.110 -2.535 0.336 RESID 147 (L): -3.494 0.003 ----- -3.212 -1.835 -0.494 RESID 148 (N): -1.017 0.230 ----- -3.812 -1.304 -0.310 RESID 149 (K): 2.625 -0.267 ----- -0.384 -2.170 0.222 RESID 150 (Q): -1.962 -0.025 ----- -3.347 -2.814 0.284 RESID 151 (T): 0.401 -0.283 ----- -2.073 -2.380 -0.293 RESID 152 (K): 1.086 -0.138 -0.373 -2.031 -3.617 0.225 RESID 153 (K): 0.886 -0.274 -1.600 -1.012 -4.202 0.157 RESID 154 (N): -3.964 -0.076 ----- -1.033 -3.409 -0.390 RESID 155 (M): -1.125 0.078 -3.783 -3.516 -2.819 -0.367 RESID 156 (T): -2.336 0.179 -0.731 -4.758 -1.275 -0.765 RESID 157 (I): -4.145 -0.212 -2.464 -1.780 -2.737 -0.546 RESID 158 (D): -1.281 -0.043 -3.578 -2.613 -3.163 0.061 RESID 159 (G): 0.102 ----- ----- -2.109 ----- -0.040 RESID 160 (K): 2.301 -0.068 -1.553 -2.289 -5.416 0.212 RESID 161 (E): 0.108 -0.725 -2.531 -1.001 -2.819 -0.028 RESID 162 (L): 0.688 0.277 -3.126 -3.058 -4.286 0.207 RESID 163 (T): 1.676 -0.144 -2.367 -1.830 -2.700 0.585 RESID 164 (I): 4.143 0.761 ----- -3.363 -3.658 0.338 RESID 165 (S): 3.624 0.361 ----- -2.905 -2.918 0.897 RESID 166 (P): ----- -0.140 -4.441 -2.279 -2.468 ----- RESID 167 (A): -0.916 0.014 ----- -3.389 -2.022 0.357 RESID 168 (Y): 0.516 0.286 -2.351 -4.181 -2.845 -0.330 RESID 169 (L): 0.378 0.225 -2.298 -2.612 -0.500 0.631 RESID 170 (L): 2.236 0.063 ----- -3.263 -2.289 0.167 RESID 171 (W): 5.355 0.046 -2.459 -0.470 -1.566 -0.235 DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 155 Average Difference: 0.098 +/- 3.199 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 159 Average Difference: 0.000 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 2.688 ppm Count: 87 Average Difference: 2.517 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 2.843 ppm Count: 165 Average Difference: 2.413 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 2.898 ppm Count: 159 Average Difference: 2.562 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 155 Average Difference: -0.138 +/- 0.532 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 120.945 -5.274 RESID 5 (M): HA 5.358 5.358 5.038 0.320 RESID 5 (M): C 171.746 171.746 174.660 -2.914 RESID 5 (M): CA 51.440 51.440 54.673 -3.233 RESID 5 (M): CB 33.375 33.375 36.795 -3.420 RESID 5 (M): H 8.283 8.283 8.161 0.122 RESID 6 (L): N 117.137 117.137 121.657 -4.520 RESID 6 (L): HA 5.142 5.142 4.807 0.335 RESID 6 (L): C 172.261 172.261 174.573 -2.312 RESID 6 (L): CA 50.824 50.824 53.707 -2.883 RESID 6 (L): CB 43.167 43.167 46.030 -2.863 RESID 6 (L): H 8.686 8.686 8.699 -0.013 RESID 7 (V): N 120.735 120.735 118.382 2.353 RESID 7 (V): HA 4.865 4.865 4.569 0.296 RESID 7 (V): C 172.221 172.221 174.068 -1.847 RESID 7 (V): CA 58.057 58.057 60.827 -2.770 RESID 7 (V): CB 31.724 31.724 34.847 -3.123 RESID 7 (V): H 9.037 9.037 7.875 1.162 RESID 8 (L): N 127.265 127.265 116.518 10.747 RESID 8 (L): HA 5.023 5.023 4.839 0.184 RESID 8 (L): C 171.788 171.788 174.429 -2.641 RESID 8 (L): CA 51.347 51.347 53.787 -2.440 RESID 8 (L): CB 41.164 41.164 45.604 -4.440 RESID 8 (L): H 9.268 9.268 8.261 1.007 RESID 9 (D): N 121.012 121.012 118.815 2.197 RESID 9 (D): HA 4.909 4.909 4.778 0.131 RESID 9 (D): CA 47.124 47.124 50.758 -3.634 RESID 9 (D): CB 42.409 42.409 40.617 1.792 RESID 9 (D): H 7.994 7.994 7.915 0.079 RESID 10 (P): HA 5.291 5.291 4.414 0.877 RESID 10 (P): C 172.808 172.808 175.242 -2.434 RESID 10 (P): CA 60.590 60.590 62.845 -2.255 RESID 10 (P): CB 32.641 32.641 32.682 -0.041 RESID 11 (A): N 117.635 117.635 121.850 -4.215 RESID 11 (A): HA 4.142 4.142 4.493 -0.351 RESID 11 (A): C 176.261 176.261 176.641 -0.380 RESID 11 (A): CA 49.568 49.568 51.779 -2.211 RESID 11 (A): CB 17.008 17.008 19.619 -2.611 RESID 11 (A): H 7.596 7.596 8.101 -0.504 RESID 12 (L): N 120.438 120.438 125.101 -4.663 RESID 12 (L): HA 4.373 4.373 4.498 -0.125 RESID 12 (L): CA 50.650 50.650 53.475 -2.825 RESID 12 (L): CB 38.144 38.144 41.828 -3.684 RESID 12 (L): H 8.534 8.534 8.553 -0.019 RESID 13 (P): HA 4.324 4.324 4.439 -0.115 RESID 13 (P): CA 60.434 60.434 62.307 -1.873 RESID 13 (P): CB 29.851 29.851 32.606 -2.756 RESID 14 (A): N 123.184 123.184 123.264 -0.080 RESID 14 (A): HA 4.020 4.020 4.261 -0.241 RESID 14 (A): C 174.793 174.793 176.727 -1.934 RESID 14 (A): CA 51.423 51.423 52.562 -1.139 RESID 14 (A): CB 16.195 16.195 17.405 -1.210 RESID 14 (A): H 8.455 8.455 8.543 -0.088 RESID 15 (N): N 111.259 111.259 116.141 -4.882 RESID 15 (N): HA 4.521 4.521 4.778 -0.257 RESID 15 (N): C 172.375 172.375 175.151 -2.776 RESID 15 (N): CA 50.473 50.473 52.791 -2.318 RESID 15 (N): CB 34.851 34.851 39.767 -4.916 RESID 15 (N): H 8.012 8.012 8.126 -0.114 RESID 16 (I): N 121.194 121.194 122.320 -1.126 RESID 16 (I): HA 4.212 4.212 4.343 -0.131 RESID 16 (I): CA 57.399 57.399 60.168 -2.769 RESID 16 (I): CB 34.110 34.110 38.157 -4.047 RESID 16 (I): H 7.367 7.367 7.846 -0.479 RESID 17 (T): N 117.674 117.674 111.934 5.740 RESID 17 (T): HA 4.710 4.710 4.550 0.160 RESID 17 (T): C 173.078 173.078 174.964 -1.886 RESID 17 (T): CA 57.222 57.222 59.536 -2.314 RESID 17 (T): CB 69.717 69.717 72.048 -2.331 RESID 17 (T): H 8.577 8.577 7.815 0.762 RESID 18 (L): N 121.057 121.057 122.364 -1.307 RESID 18 (L): HA 3.908 3.908 3.967 -0.059 RESID 18 (L): C 176.674 176.674 178.735 -2.061 RESID 18 (L): CA 55.664 55.664 57.881 -2.217 RESID 18 (L): CB 39.586 39.586 41.868 -2.282 RESID 18 (L): H 8.778 8.778 8.671 0.107 RESID 19 (K): N 115.813 115.813 118.133 -2.320 RESID 19 (K): HA 4.024 4.024 4.054 -0.030 RESID 19 (K): CA 55.761 55.761 58.892 -3.131 RESID 19 (K): CB 29.572 29.572 32.276 -2.704 RESID 19 (K): H 7.850 7.850 7.700 0.150 RESID 20 (D): N 116.001 116.001 117.847 -1.846 RESID 20 (D): HA 4.666 4.666 4.734 -0.068 RESID 20 (D): C 174.838 174.838 178.224 -3.386 RESID 20 (D): CA 52.567 52.567 55.095 -2.528 RESID 20 (D): CB 40.229 40.229 41.818 -1.589 RESID 20 (D): H 7.498 7.498 7.754 -0.256 RESID 21 (L): N 121.133 121.133 123.673 -2.540 RESID 21 (L): HA 4.147 4.147 4.070 0.077 RESID 21 (L): CA 57.000 57.000 59.605 -2.605 RESID 21 (L): CB 38.071 38.071 40.114 -2.043 RESID 21 (L): H 7.695 7.695 7.475 0.220 RESID 23 (S): N 110.815 110.815 116.026 -5.211 RESID 23 (S): HA 4.214 4.214 4.257 -0.043 RESID 23 (S): CA 57.932 57.932 61.366 -3.434 RESID 23 (S): CB 60.396 60.396 63.435 -3.039 RESID 23 (S): H 7.532 7.532 7.735 -0.203 RESID 24 (L): N 121.943 121.943 117.965 3.978 RESID 24 (L): HA 4.126 4.126 4.464 -0.338 RESID 24 (L): CA 53.663 53.663 54.910 -1.247 RESID 24 (L): CB 41.869 41.869 43.871 -2.002 RESID 24 (L): H 7.348 7.348 7.660 -0.312 RESID 25 (Y): N 116.328 116.328 119.057 -2.729 RESID 25 (Y): HA 4.591 4.591 4.999 -0.408 RESID 25 (Y): CA 52.362 52.362 55.508 -3.146 RESID 25 (Y): CB 37.213 37.213 38.197 -0.984 RESID 25 (Y): H 7.966 7.966 7.603 0.363 RESID 26 (P): HA 4.590 4.590 4.528 0.062 RESID 26 (P): C 176.422 176.422 178.488 -2.066 RESID 26 (P): CA 62.659 62.659 65.139 -2.480 RESID 26 (P): CB 29.398 29.398 32.159 -2.761 RESID 27 (S): N 111.342 111.342 114.209 -2.867 RESID 27 (S): HA 4.613 4.613 4.445 0.168 RESID 27 (S): CA 57.586 57.586 61.507 -3.921 RESID 27 (S): CB 60.346 60.346 62.771 -2.425 RESID 27 (S): H 8.830 8.830 8.625 0.205 RESID 28 (F): N 122.984 122.984 119.534 3.450 RESID 28 (F): HA 4.992 4.992 5.047 -0.055 RESID 28 (F): CA 52.579 52.579 57.669 -5.090 RESID 28 (F): CB 32.661 32.661 38.318 -5.657 RESID 28 (F): H 8.753 8.753 8.162 0.591 RESID 29 (H): N 116.556 116.556 119.452 -2.896 RESID 29 (H): HA 4.298 4.298 4.351 -0.053 RESID 29 (H): C 172.282 172.282 176.046 -3.764 RESID 29 (H): CA 55.941 55.941 59.099 -3.158 RESID 29 (H): CB 26.656 26.656 28.893 -2.237 RESID 29 (H): H 7.451 7.451 7.954 -0.503 RESID 30 (S): N 115.482 115.482 115.614 -0.132 RESID 30 (S): HA 4.611 4.611 4.203 0.408 RESID 30 (S): C 171.589 171.589 174.338 -2.749 RESID 30 (S): CA 55.239 55.239 58.579 -3.340 RESID 30 (S): CB 60.267 60.267 63.262 -2.995 RESID 30 (S): H 8.696 8.696 7.663 1.033 RESID 31 (A): N 125.327 125.327 123.368 1.959 RESID 31 (A): HA 3.312 3.312 4.074 -0.762 RESID 31 (A): CA 50.502 50.502 52.133 -1.631 RESID 31 (A): CB 16.312 16.312 19.099 -2.787 RESID 31 (A): H 7.605 7.605 7.078 0.527 RESID 32 (S): N 115.142 115.142 117.895 -2.753 RESID 32 (S): HA 4.487 4.487 4.415 0.072 RESID 32 (S): C 171.869 171.869 173.696 -1.827 RESID 32 (S): CA 55.612 55.612 58.547 -2.935 RESID 32 (S): CB 62.147 62.147 63.284 -1.137 RESID 32 (S): H 8.949 8.949 8.634 0.315 RESID 33 (D): N 116.955 116.955 119.052 -2.097 RESID 33 (D): HA 4.680 4.680 4.697 -0.017 RESID 33 (D): C 170.979 170.979 173.553 -2.574 RESID 33 (D): CA 51.502 51.502 53.908 -2.406 RESID 33 (D): CB 41.889 41.889 44.259 -2.370 RESID 33 (D): H 7.385 7.385 7.663 -0.278 RESID 34 (I): N 116.837 116.837 119.473 -2.636 RESID 34 (I): HA 5.268 5.268 4.485 0.783 RESID 34 (I): C 170.527 170.527 173.337 -2.810 RESID 34 (I): CA 56.469 56.469 59.110 -2.641 RESID 34 (I): CB 38.344 38.344 41.257 -2.913 RESID 34 (I): H 8.690 8.690 8.082 0.608 RESID 35 (F): N 121.424 121.424 124.094 -2.670 RESID 35 (F): HA 4.841 4.841 4.843 -0.002 RESID 35 (F): CA 52.947 52.947 54.913 -1.966 RESID 35 (F): CB 37.924 37.924 41.203 -3.279 RESID 35 (F): H 8.404 8.404 8.396 0.008 RESID 36 (N): N 119.667 119.667 118.762 0.905 RESID 36 (N): HA 5.837 5.837 5.090 0.747 RESID 36 (N): CA 49.167 49.167 52.346 -3.179 RESID 36 (N): CB 37.068 37.068 39.449 -2.381 RESID 36 (N): H 8.672 8.672 8.589 0.083 RESID 37 (V): N 115.079 115.079 119.211 -4.132 RESID 37 (V): HA 4.596 4.596 4.492 0.104 RESID 37 (V): C 171.184 171.184 174.474 -3.290 RESID 37 (V): CA 56.363 56.363 58.999 -2.636 RESID 37 (V): CB 33.592 33.592 34.965 -1.373 RESID 37 (V): H 8.621 8.621 7.510 1.111 RESID 38 (A): N 125.075 125.075 121.506 3.569 RESID 38 (A): HA 4.633 4.633 4.537 0.096 RESID 38 (A): CA 49.472 49.472 51.098 -1.626 RESID 38 (A): CB 16.330 16.330 19.694 -3.364 RESID 38 (A): H 9.006 9.006 8.146 0.860 RESID 39 (K): N 123.664 123.664 121.529 2.135 RESID 39 (K): HA 4.102 4.102 4.551 -0.449 RESID 39 (K): CA 52.225 52.225 53.969 -1.744 RESID 39 (K): CB 30.399 30.399 33.049 -2.650 RESID 39 (K): H 8.643 8.643 8.587 0.056 RESID 40 (P): HA 4.177 4.177 4.567 -0.390 RESID 40 (P): C 175.007 175.007 177.133 -2.126 RESID 40 (P): CA 62.383 62.383 64.586 -2.203 RESID 40 (P): CB 29.300 29.300 32.127 -2.827 RESID 41 (K): N 114.666 114.666 115.916 -1.250 RESID 41 (K): HA 4.057 4.057 4.565 -0.508 RESID 41 (K): CA 55.027 55.027 56.002 -0.975 RESID 41 (K): CB 28.854 28.854 32.987 -4.133 RESID 41 (K): H 8.419 8.419 7.925 0.494 RESID 42 (N): N 115.006 115.006 118.451 -3.445 RESID 42 (N): HA 4.989 4.989 5.178 -0.189 RESID 42 (N): CA 49.233 49.233 51.510 -2.277 RESID 42 (N): CB 36.682 36.682 39.585 -2.903 RESID 42 (N): H 7.729 7.729 7.777 -0.048 RESID 43 (P): HA 4.666 4.666 4.611 0.055 RESID 43 (P): C 174.156 174.156 177.465 -3.309 RESID 43 (P): CA 62.235 62.235 64.095 -1.860 RESID 43 (P): CB 29.268 29.268 31.766 -2.498 RESID 44 (S): N 114.353 114.353 114.286 0.067 RESID 44 (S): HA 4.394 4.394 4.330 0.064 RESID 44 (S): CA 57.157 57.157 59.876 -2.719 RESID 44 (S): CB 60.850 60.850 63.278 -2.428 RESID 44 (S): H 7.792 7.792 8.751 -0.959 RESID 45 (T): N 115.368 115.368 113.693 1.675 RESID 45 (T): HA 4.670 4.670 4.555 0.115 RESID 45 (T): C 169.565 169.565 172.857 -3.292 RESID 45 (T): CA 57.454 57.454 59.907 -2.453 RESID 45 (T): CB 68.685 68.685 71.370 -2.685 RESID 45 (T): H 8.221 8.221 7.488 0.733 RESID 46 (N): N 117.971 117.971 116.933 1.038 RESID 46 (N): HA 5.710 5.710 5.529 0.181 RESID 46 (N): C 172.576 172.576 173.870 -1.294 RESID 46 (N): CA 49.495 49.495 52.520 -3.026 RESID 46 (N): CB 39.429 39.429 42.867 -3.438 RESID 46 (N): H 8.367 8.367 8.342 0.025 RESID 47 (V): N 112.298 112.298 112.679 -0.381 RESID 47 (V): HA 4.795 4.795 4.966 -0.171 RESID 47 (V): C 172.889 172.889 174.453 -1.564 RESID 47 (V): CA 57.475 57.475 59.161 -1.686 RESID 47 (V): CB 31.807 31.807 34.776 -2.969 RESID 47 (V): H 9.272 9.272 8.970 0.302 RESID 48 (S): N 115.257 115.257 114.108 1.149 RESID 48 (S): HA 5.449 5.449 5.277 0.172 RESID 48 (S): CA 55.515 55.515 57.363 -1.848 RESID 48 (S): CB 62.916 62.916 66.530 -3.614 RESID 48 (S): H 8.654 8.654 8.314 0.340 RESID 49 (V): N 125.395 125.395 120.477 4.918 RESID 49 (V): HA 4.428 4.428 4.312 0.116 RESID 49 (V): C 170.803 170.803 172.604 -1.801 RESID 49 (V): CA 58.323 58.323 60.666 -2.343 RESID 49 (V): CB 29.861 29.861 34.651 -4.790 RESID 49 (V): H 9.252 9.252 8.257 0.995 RESID 50 (V): N 126.413 126.413 128.462 -2.049 RESID 50 (V): HA 4.361 4.361 4.274 0.087 RESID 50 (V): C 172.270 172.270 174.556 -2.286 RESID 50 (V): CA 58.197 58.197 60.611 -2.413 RESID 50 (V): CB 30.261 30.261 34.587 -4.326 RESID 50 (V): H 9.011 9.011 7.897 1.114 RESID 51 (V): N 123.363 123.363 124.512 -1.149 RESID 51 (V): HA 4.357 4.357 4.179 0.178 RESID 51 (V): CA 58.109 58.109 61.816 -3.707 RESID 51 (V): CB 31.150 31.150 33.016 -1.866 RESID 51 (V): H 7.801 7.801 7.657 0.144 RESID 52 (F): N 121.151 121.151 122.171 -1.020 RESID 52 (F): HA 4.704 4.704 4.736 -0.032 RESID 52 (F): CA 58.898 58.898 57.633 1.265 RESID 52 (F): CB 41.250 41.250 41.902 -0.652 RESID 52 (F): H 8.161 8.161 8.515 -0.354 RESID 53 (D): N 118.329 118.329 118.601 -0.272 RESID 53 (D): HA 4.746 4.746 4.772 -0.026 RESID 53 (D): C 173.974 173.974 175.824 -1.850 RESID 53 (D): CA 53.111 53.111 54.716 -1.605 RESID 53 (D): CB 39.429 39.429 41.624 -2.195 RESID 53 (D): H 9.893 9.893 8.413 1.480 RESID 54 (S): N 109.050 109.050 112.792 -3.742 RESID 54 (S): HA 4.955 4.955 4.758 0.197 RESID 54 (S): CA 54.130 54.130 57.536 -3.406 RESID 54 (S): CB 64.123 64.123 65.684 -1.561 RESID 54 (S): H 7.555 7.555 7.588 -0.033 RESID 55 (T): N 118.117 118.117 112.798 5.319 RESID 55 (T): HA 3.915 3.915 3.981 -0.066 RESID 55 (T): C 173.501 173.501 176.355 -2.854 RESID 55 (T): CA 63.359 63.359 65.127 -1.768 RESID 55 (T): CB 65.638 65.638 68.485 -2.847 RESID 55 (T): H 8.995 8.995 8.566 0.429 RESID 56 (K): N 123.226 123.226 120.323 2.903 RESID 56 (K): HA 4.043 4.043 4.037 0.006 RESID 56 (K): C 175.347 175.347 177.585 -2.238 RESID 56 (K): CA 56.367 56.367 59.075 -2.708 RESID 56 (K): CB 29.485 29.485 32.136 -2.651 RESID 56 (K): H 8.161 8.161 7.527 0.634 RESID 57 (D): N 117.820 117.820 116.700 1.120 RESID 57 (D): HA 4.365 4.365 4.674 -0.309 RESID 57 (D): CA 54.503 54.503 56.091 -1.588 RESID 57 (D): CB 38.058 38.058 42.473 -4.415 RESID 57 (D): H 7.593 7.593 7.653 -0.060 RESID 58 (V): N 120.383 120.383 120.941 -0.558 RESID 58 (V): HA 2.424 2.424 2.643 -0.219 RESID 58 (V): CA 62.988 62.988 66.917 -3.929 RESID 58 (V): CB 28.487 28.487 31.470 -2.983 RESID 58 (V): H 7.281 7.281 7.560 -0.279 RESID 59 (E): N 121.261 121.261 118.815 2.446 RESID 59 (E): HA 3.914 3.914 3.893 0.021 RESID 59 (E): CA 56.938 56.938 60.087 -3.148 RESID 59 (E): CB 26.582 26.582 29.453 -2.871 RESID 59 (E): H 7.922 7.922 7.803 0.119 RESID 60 (D): N 120.765 120.765 119.188 1.577 RESID 60 (D): HA 4.369 4.369 4.384 -0.015 RESID 60 (D): CA 54.626 54.626 56.697 -2.071 RESID 60 (D): CB 37.835 37.835 40.680 -2.845 RESID 60 (D): H 8.255 8.255 7.961 0.294 RESID 61 (A): N 123.491 123.491 121.598 1.893 RESID 61 (A): HA 4.175 4.175 3.909 0.266 RESID 61 (A): C 177.885 177.885 179.872 -1.987 RESID 61 (A): CA 52.569 52.569 54.541 -1.972 RESID 61 (A): CB 17.796 17.796 17.590 0.206 RESID 61 (A): H 7.935 7.935 7.690 0.245 RESID 62 (H): N 118.694 118.694 118.802 -0.108 RESID 62 (H): HA 4.079 4.079 4.316 -0.237 RESID 62 (H): CA 56.731 56.731 57.285 -0.554 RESID 62 (H): CB 29.333 29.333 29.379 -0.046 RESID 62 (H): H 8.624 8.624 8.067 0.557 RESID 63 (S): N 114.190 114.190 113.883 0.307 RESID 63 (S): HA 4.126 4.126 4.156 -0.030 RESID 63 (S): C 173.876 173.876 176.690 -2.814 RESID 63 (S): CA 58.749 58.749 59.812 -1.063 RESID 63 (S): CB 60.292 60.292 62.741 -2.449 RESID 63 (S): H 8.560 8.560 8.130 0.430 RESID 64 (G): N 106.617 106.617 108.987 -2.370 RESID 64 (G): CA 43.351 43.351 46.168 -2.817 RESID 64 (G): H 7.738 7.738 7.558 0.180 RESID 65 (L): N 122.000 122.000 120.014 1.986 RESID 65 (L): HA 4.186 4.186 4.686 -0.500 RESID 65 (L): CA 53.439 53.439 53.982 -0.543 RESID 65 (L): CB 39.948 39.948 42.239 -2.291 RESID 65 (L): H 7.369 7.369 7.616 -0.247 RESID 66 (L): N 122.177 122.177 116.190 5.987 RESID 66 (L): HA 4.247 4.247 4.502 -0.255 RESID 66 (L): CA 53.191 53.191 55.208 -2.017 RESID 66 (L): CB 39.403 39.403 41.136 -1.733 RESID 66 (L): H 8.018 8.018 7.652 0.366 RESID 67 (K): N 120.859 120.859 121.298 -0.439 RESID 67 (K): HA 4.260 4.260 4.292 -0.032 RESID 67 (K): CA 54.161 54.161 56.006 -1.845 RESID 67 (K): CB 30.273 30.273 30.788 -0.515 RESID 67 (K): H 8.029 8.029 8.435 -0.406 RESID 68 (G): N 108.599 108.599 109.248 -0.649 RESID 68 (G): C 171.281 171.281 174.111 -2.830 RESID 68 (G): CA 43.012 43.012 46.036 -3.024 RESID 68 (G): H 8.079 8.079 8.415 -0.336 RESID 69 (N): N 118.693 118.693 121.947 -3.254 RESID 69 (N): HA 4.769 4.769 4.723 0.046 RESID 69 (N): C 172.672 172.672 173.724 -1.052 RESID 69 (N): CA 50.211 50.211 52.962 -2.751 RESID 69 (N): CB 36.333 36.333 39.409 -3.076 RESID 69 (N): H 8.276 8.276 8.073 0.203 RESID 70 (S): N 116.155 116.155 118.227 -2.072 RESID 70 (S): HA 4.431 4.431 4.837 -0.406 RESID 70 (S): C 172.217 172.217 173.518 -1.301 RESID 70 (S): CA 56.233 56.233 57.509 -1.276 RESID 70 (S): CB 61.116 61.116 65.209 -4.093 RESID 70 (S): H 8.280 8.280 8.344 -0.064 RESID 71 (R): N 121.725 121.725 121.875 -0.150 RESID 71 (R): HA 4.314 4.314 4.600 -0.286 RESID 71 (R): CA 53.637 53.637 55.984 -2.348 RESID 71 (R): CB 27.639 27.639 30.504 -2.865 RESID 71 (R): H 8.374 8.374 8.592 -0.218 RESID 72 (Q): N 120.077 120.077 119.546 0.531 RESID 72 (Q): HA 4.484 4.484 4.525 -0.041 RESID 72 (Q): C 172.511 172.511 173.943 -1.432 RESID 72 (Q): CA 52.943 52.943 55.132 -2.189 RESID 72 (Q): CB 28.004 28.004 31.962 -3.958 RESID 72 (Q): H 7.830 7.830 7.848 -0.018 RESID 73 (T): N 120.260 120.260 115.998 4.262 RESID 73 (T): HA 4.397 4.397 4.818 -0.421 RESID 73 (T): C 170.462 170.462 173.073 -2.611 RESID 73 (T): CA 59.792 59.792 61.605 -1.813 RESID 73 (T): CB 67.064 67.064 70.725 -3.661 RESID 73 (T): H 8.737 8.737 8.435 0.302 RESID 74 (V): N 123.902 123.902 124.558 -0.656 RESID 74 (V): HA 5.110 5.110 4.499 0.611 RESID 74 (V): C 171.930 171.930 175.134 -3.204 RESID 74 (V): CA 57.518 57.518 61.163 -3.645 RESID 74 (V): CB 31.688 31.688 34.464 -2.776 RESID 74 (V): H 7.921 7.921 8.821 -0.900 RESID 75 (W): N 127.148 127.148 126.771 0.377 RESID 75 (W): HA 4.999 4.999 5.024 -0.025 RESID 75 (W): C 172.241 172.241 175.205 -2.964 RESID 75 (W): CA 52.870 52.870 55.097 -2.227 RESID 75 (W): CB 30.682 30.682 32.507 -1.825 RESID 75 (W): H 9.143 9.143 9.023 0.120 RESID 76 (R): N 121.619 121.619 119.558 2.061 RESID 76 (R): HA 4.750 4.750 4.629 0.121 RESID 76 (R): CA 53.132 53.132 55.377 -2.245 RESID 76 (R): CB 29.524 29.524 33.164 -3.640 RESID 76 (R): H 8.860 8.860 8.858 0.002 RESID 77 (G): N 110.567 110.567 110.630 -0.063 RESID 77 (G): C 168.772 168.772 172.057 -3.285 RESID 77 (G): CA 43.608 43.608 44.166 -0.558 RESID 77 (G): H 8.122 8.122 8.210 -0.088 RESID 78 (Y): N 116.722 116.722 117.050 -0.328 RESID 78 (Y): HA 5.562 5.562 4.980 0.582 RESID 78 (Y): CA 53.865 53.865 57.061 -3.196 RESID 78 (Y): CB 39.626 39.626 43.038 -3.412 RESID 78 (Y): H 8.867 8.867 8.791 0.076 RESID 79 (L): N 120.628 120.628 120.852 -0.224 RESID 79 (L): HA 5.577 5.577 5.597 -0.020 RESID 79 (L): C 174.574 174.574 176.784 -2.210 RESID 79 (L): CA 50.530 50.530 53.898 -3.368 RESID 79 (L): CB 42.181 42.181 44.763 -2.582 RESID 79 (L): H 8.853 8.853 9.116 -0.263 RESID 80 (T): N 116.583 116.583 114.672 1.911 RESID 80 (T): HA 5.573 5.573 4.947 0.626 RESID 80 (T): C 169.369 169.369 173.502 -4.133 RESID 80 (T): CA 56.194 56.194 60.876 -4.682 RESID 80 (T): CB 68.561 68.561 70.832 -2.271 RESID 80 (T): H 9.725 9.725 8.370 1.355 RESID 81 (T): N 113.045 113.045 112.796 0.249 RESID 81 (T): HA 4.479 4.479 4.253 0.226 RESID 81 (T): C 173.143 173.143 173.921 -0.778 RESID 81 (T): CA 58.641 58.641 60.970 -2.329 RESID 81 (T): CB 67.617 67.617 69.185 -1.568 RESID 81 (T): H 7.320 7.320 8.418 -1.098 RESID 82 (D): N 125.143 125.143 123.477 1.666 RESID 82 (D): HA 4.443 4.443 4.761 -0.319 RESID 82 (D): CA 51.987 51.987 52.993 -1.006 RESID 82 (D): CB 39.157 39.157 40.042 -0.885 RESID 82 (D): H 8.314 8.314 7.824 0.490 RESID 83 (K): N 119.224 119.224 125.068 -5.844 RESID 83 (K): HA 3.693 3.693 3.864 -0.171 RESID 83 (K): C 174.124 174.124 176.101 -1.977 RESID 83 (K): CA 52.998 52.998 56.770 -3.772 RESID 83 (K): CB 30.318 30.318 31.095 -0.777 RESID 83 (K): H 7.810 7.810 8.755 -0.945 RESID 84 (E): N 119.676 119.676 117.524 2.152 RESID 84 (E): HA 4.130 4.130 4.353 -0.223 RESID 84 (E): C 173.418 173.418 176.237 -2.819 RESID 84 (E): CA 54.334 54.334 55.854 -1.520 RESID 84 (E): CB 27.270 27.270 31.123 -3.853 RESID 84 (E): H 8.167 8.167 8.063 0.104 RESID 85 (V): N 118.088 118.088 123.240 -5.152 RESID 85 (V): HA 4.362 4.362 4.261 0.101 RESID 85 (V): CA 56.822 56.822 59.789 -2.967 RESID 85 (V): CB 30.761 30.761 31.856 -1.095 RESID 85 (V): H 6.917 6.917 7.459 -0.542 RESID 87 (G): N 107.536 107.536 111.295 -3.759 RESID 87 (G): C 172.179 172.179 175.009 -2.830 RESID 87 (G): CA 43.267 43.267 45.156 -1.889 RESID 87 (G): H 8.391 8.391 8.361 0.030 RESID 88 (L): N 118.801 118.801 118.821 -0.020 RESID 88 (L): HA 4.438 4.438 4.110 0.328 RESID 88 (L): CA 52.462 52.462 55.629 -3.167 RESID 88 (L): CB 40.821 40.821 41.936 -1.115 RESID 88 (L): H 7.177 7.177 7.266 -0.089 RESID 89 (V): N 121.225 121.225 123.088 -1.863 RESID 89 (V): HA 4.329 4.329 4.257 0.072 RESID 89 (V): CA 58.514 58.514 60.266 -1.752 RESID 89 (V): CB 31.884 31.884 33.590 -1.706 RESID 89 (V): H 8.753 8.753 8.150 0.603 RESID 90 (L): N 129.266 129.266 125.748 3.518 RESID 90 (L): HA 4.055 4.055 4.434 -0.379 RESID 90 (L): C 171.746 171.746 177.226 -5.480 RESID 90 (L): CA 53.465 53.465 54.810 -1.345 RESID 90 (L): CB 40.119 40.119 42.848 -2.729 RESID 90 (L): H 8.620 8.620 8.456 0.164 RESID 91 (M): N 126.101 126.101 120.443 5.658 RESID 91 (M): HA 4.816 4.816 4.603 0.213 RESID 91 (M): CA 50.407 50.407 55.390 -4.983 RESID 91 (M): CB 28.765 28.765 33.257 -4.492 RESID 91 (M): H 8.290 8.290 8.290 -0.000 RESID 92 (Q): N 122.413 122.413 117.386 5.027 RESID 92 (Q): HA 3.929 3.929 4.362 -0.433 RESID 92 (Q): C 172.421 172.421 176.219 -3.798 RESID 92 (Q): CA 55.740 55.740 57.439 -1.699 RESID 92 (Q): CB 26.456 26.456 30.106 -3.650 RESID 92 (Q): H 8.730 8.730 8.435 0.295 RESID 93 (D): N 112.856 112.856 118.040 -5.184 RESID 93 (D): HA 4.479 4.479 4.681 -0.202 RESID 93 (D): CA 51.111 51.111 54.260 -3.149 RESID 93 (D): CB 38.499 38.499 41.120 -2.621 RESID 93 (D): H 8.557 8.557 8.509 0.048 RESID 94 (L): N 117.181 117.181 119.244 -2.063 RESID 94 (L): HA 5.355 5.355 5.064 0.291 RESID 94 (L): CA 49.765 49.765 53.655 -3.890 RESID 94 (L): CB 44.663 44.663 45.554 -0.891 RESID 94 (L): H 7.141 7.141 7.491 -0.350 RESID 95 (A): N 117.634 117.634 122.497 -4.863 RESID 95 (A): HA 4.536 4.536 4.615 -0.079 RESID 95 (A): C 171.930 171.930 175.277 -3.347 RESID 95 (A): CA 48.787 48.787 51.701 -2.914 RESID 95 (A): CB 20.585 20.585 21.018 -0.433 RESID 95 (A): H 8.338 8.338 8.058 0.280 RESID 96 (F): N 117.026 117.026 122.010 -4.984 RESID 96 (F): HA 5.582 5.582 4.644 0.938 RESID 96 (F): C 172.303 172.303 175.259 -2.956 RESID 96 (F): CA 54.620 54.620 58.839 -4.219 RESID 96 (F): CB 39.480 39.480 41.150 -1.670 RESID 96 (F): H 9.148 9.148 8.340 0.808 RESID 97 (L): N 125.544 125.544 121.032 4.512 RESID 97 (L): HA 5.507 5.507 5.050 0.457 RESID 97 (L): C 172.103 172.103 174.504 -2.401 RESID 97 (L): CA 50.340 50.340 54.238 -3.898 RESID 97 (L): CB 44.055 44.055 46.862 -2.807 RESID 97 (L): H 9.727 9.727 8.223 1.504 RESID 98 (S): N 119.966 119.966 115.598 4.368 RESID 98 (S): HA 5.017 5.017 4.098 0.919 RESID 98 (S): CA 54.697 54.697 56.220 -1.523 RESID 98 (S): CB 63.504 63.504 65.366 -1.862 RESID 98 (S): H 9.377 9.377 8.563 0.814 RESID 99 (G): N 106.873 106.873 107.977 -1.104 RESID 99 (G): CA 42.725 42.725 45.218 -2.493 RESID 99 (G): H 8.611 8.611 8.363 0.248 RESID 100 (F): N 113.203 113.203 118.326 -5.123 RESID 100 (F): HA 4.573 4.573 4.680 -0.107 RESID 100 (F): CA 49.925 49.925 53.438 -3.513 RESID 100 (F): CB 34.871 34.871 37.583 -2.712 RESID 100 (F): H 6.247 6.247 6.606 -0.359 RESID 101 (P): HA 4.668 4.668 4.662 0.006 RESID 101 (P): CA 60.482 60.482 61.767 -1.285 RESID 101 (P): CB 29.545 29.545 30.856 -1.311 RESID 102 (P): HA 4.800 4.800 4.453 0.347 RESID 102 (P): C 173.889 173.889 176.906 -3.017 RESID 102 (P): CA 61.121 61.121 64.139 -3.018 RESID 102 (P): CB 28.396 28.396 31.994 -3.598 RESID 103 (T): N 107.723 107.723 112.310 -4.587 RESID 103 (T): HA 4.032 4.032 4.229 -0.197 RESID 103 (T): CA 59.347 59.347 62.006 -2.659 RESID 103 (T): CB 65.694 65.694 67.150 -1.456 RESID 103 (T): H 7.083 7.083 7.707 -0.624 RESID 104 (F): N 120.962 120.962 118.679 2.283 RESID 104 (F): HA 4.450 4.450 4.826 -0.376 RESID 104 (F): CA 55.302 55.302 55.074 0.228 RESID 104 (F): CB 36.013 36.013 39.828 -3.816 RESID 104 (F): H 7.658 7.658 7.863 -0.205 RESID 105 (K): N 121.498 121.498 121.196 0.302 RESID 105 (K): HA 4.469 4.469 4.254 0.215 RESID 105 (K): C 172.995 172.995 175.966 -2.971 RESID 105 (K): CA 53.096 53.096 57.469 -4.373 RESID 105 (K): CB 32.327 32.327 32.120 0.207 RESID 105 (K): H 8.578 8.578 8.551 0.027 RESID 106 (E): N 116.935 116.935 118.433 -1.498 RESID 106 (E): HA 4.870 4.870 4.446 0.424 RESID 106 (E): CA 51.743 51.743 55.339 -3.596 RESID 106 (E): CB 30.364 30.364 31.963 -1.599 RESID 106 (E): H 7.630 7.630 7.366 0.264 RESID 107 (T): N 119.621 119.621 117.719 1.902 RESID 107 (T): HA 4.079 4.079 3.841 0.238 RESID 107 (T): CA 65.559 65.559 65.121 0.438 RESID 107 (T): CB 64.256 64.256 68.773 -4.517 RESID 107 (T): H 8.999 8.999 8.524 0.475 RESID 108 (N): N 118.158 118.158 117.439 0.719 RESID 108 (N): HA 4.325 4.325 4.559 -0.234 RESID 108 (N): C 174.526 174.526 176.090 -1.564 RESID 108 (N): CA 53.805 53.805 55.054 -1.249 RESID 108 (N): CB 35.373 35.373 38.881 -3.508 RESID 108 (N): H 8.955 8.955 8.861 0.094 RESID 109 (Q): N 117.945 117.945 119.537 -1.592 RESID 109 (Q): HA 4.061 4.061 4.079 -0.018 RESID 109 (Q): C 175.146 175.146 178.192 -3.046 RESID 109 (Q): CA 55.349 55.349 58.824 -3.475 RESID 109 (Q): CB 26.637 26.637 29.064 -2.427 RESID 109 (Q): H 7.373 7.373 7.361 0.012 RESID 110 (L): N 117.444 117.444 116.328 1.116 RESID 110 (L): HA 3.638 3.638 3.768 -0.130 RESID 110 (L): C 174.946 174.946 178.391 -3.445 RESID 110 (L): CA 54.047 54.047 56.832 -2.785 RESID 110 (L): CB 39.059 39.059 40.437 -1.378 RESID 110 (L): H 6.911 6.911 7.398 -0.487 RESID 111 (K): N 117.394 117.394 118.279 -0.885 RESID 111 (K): HA 3.486 3.486 3.978 -0.492 RESID 111 (K): CA 57.653 57.653 58.420 -0.767 RESID 111 (K): CB 30.445 30.445 32.011 -1.566 RESID 111 (K): H 8.114 8.114 7.744 0.370 RESID 112 (T): N 107.342 107.342 110.151 -2.809 RESID 112 (T): HA 4.087 4.087 4.526 -0.439 RESID 112 (T): C 172.243 172.243 174.332 -2.089 RESID 112 (T): CA 61.479 61.479 61.898 -0.419 RESID 112 (T): CB 66.694 66.694 69.142 -2.448 RESID 112 (T): H 7.261 7.261 7.346 -0.085 RESID 113 (K): N 118.725 118.725 119.830 -1.105 RESID 113 (K): HA 4.470 4.470 4.643 -0.173 RESID 113 (K): C 173.361 173.361 176.104 -2.743 RESID 113 (K): CA 51.574 51.574 55.603 -4.029 RESID 113 (K): CB 30.634 30.634 34.194 -3.560 RESID 113 (K): H 7.190 7.190 8.031 -0.841 RESID 114 (L): N 119.469 119.469 122.111 -2.642 RESID 114 (L): HA 4.140 4.140 4.512 -0.372 RESID 114 (L): CA 50.674 50.674 53.160 -2.486 RESID 114 (L): CB 39.043 39.043 41.700 -2.657 RESID 114 (L): H 7.116 7.116 7.480 -0.364 RESID 115 (P): HA 4.572 4.572 4.610 -0.038 RESID 115 (P): C 175.325 175.325 178.104 -2.779 RESID 115 (P): CA 60.048 60.048 61.879 -1.831 RESID 115 (P): CB 29.583 29.583 32.916 -3.333 RESID 116 (E): N 125.753 125.753 120.836 4.917 RESID 116 (E): HA 4.115 4.115 3.845 0.270 RESID 116 (E): CA 56.958 56.958 60.626 -3.668 RESID 116 (E): CB 26.981 26.981 29.367 -2.386 RESID 116 (E): H 9.130 9.130 9.029 0.101 RESID 117 (N): N 115.318 115.318 116.848 -1.530 RESID 117 (N): HA 4.375 4.375 4.463 -0.088 RESID 117 (N): C 172.675 172.675 175.589 -2.914 RESID 117 (N): CA 52.663 52.663 55.190 -2.527 RESID 117 (N): CB 34.637 34.637 38.034 -3.397 RESID 117 (N): H 8.767 8.767 8.528 0.239 RESID 118 (L): N 117.316 117.316 118.283 -0.967 RESID 118 (L): HA 4.347 4.347 4.741 -0.394 RESID 118 (L): CA 53.577 53.577 54.833 -1.256 RESID 118 (L): CB 41.273 41.273 42.709 -1.436 RESID 118 (L): H 7.445 7.445 7.681 -0.236 RESID 119 (S): N 113.505 113.505 114.409 -0.904 RESID 119 (S): HA 3.871 3.871 4.711 -0.840 RESID 119 (S): C 172.947 172.947 174.960 -2.013 RESID 119 (S): CA 58.516 58.516 58.425 0.091 RESID 119 (S): CB 60.179 60.179 63.818 -3.639 RESID 119 (S): H 8.545 8.545 7.857 0.688 RESID 120 (S): N 111.486 111.486 117.139 -5.653 RESID 120 (S): HA 4.345 4.345 4.383 -0.038 RESID 120 (S): CA 57.020 57.020 61.452 -4.432 RESID 120 (S): CB 60.870 60.870 63.732 -2.862 RESID 120 (S): H 7.889 7.889 8.250 -0.361 RESID 121 (K): N 118.294 118.294 117.276 1.018 RESID 121 (K): HA 4.615 4.615 4.474 0.141 RESID 121 (K): C 173.510 173.510 174.614 -1.104 RESID 121 (K): CA 54.200 54.200 56.423 -2.224 RESID 121 (K): CB 33.891 33.891 32.864 1.028 RESID 121 (K): H 7.632 7.632 8.417 -0.785 RESID 122 (V): N 110.300 110.300 114.617 -4.317 RESID 122 (V): HA 5.213 5.213 4.153 1.060 RESID 122 (V): CA 55.452 55.452 60.023 -4.571 RESID 122 (V): CB 33.601 33.601 32.902 0.699 RESID 122 (V): H 7.308 7.308 7.408 -0.100 RESID 123 (K): N 119.285 119.285 116.410 2.875 RESID 123 (K): HA 4.556 4.556 4.606 -0.050 RESID 123 (K): C 173.165 173.165 174.398 -1.233 RESID 123 (K): CA 51.695 51.695 54.829 -3.134 RESID 123 (K): CB 32.894 32.894 35.912 -3.018 RESID 123 (K): H 8.740 8.740 8.080 0.660 RESID 124 (L): N 126.921 126.921 121.564 5.357 RESID 124 (L): HA 4.127 4.127 4.529 -0.402 RESID 124 (L): C 172.462 172.462 175.876 -3.414 RESID 124 (L): CA 52.549 52.549 54.846 -2.297 RESID 124 (L): CB 39.328 39.328 42.527 -3.199 RESID 124 (L): H 9.050 9.050 8.413 0.637 RESID 125 (L): N 126.099 126.099 122.104 3.995 RESID 125 (L): HA 4.317 4.317 4.504 -0.187 RESID 125 (L): C 173.981 173.981 175.905 -1.924 RESID 125 (L): CA 53.464 53.464 53.794 -0.330 RESID 125 (L): CB 39.649 39.649 42.418 -2.769 RESID 125 (L): H 8.681 8.681 8.237 0.444 RESID 126 (Q): N 113.030 113.030 118.939 -5.909 RESID 126 (Q): HA 4.371 4.371 4.521 -0.150 RESID 126 (Q): CA 52.134 52.134 55.430 -3.296 RESID 126 (Q): CB 31.027 31.027 30.855 0.172 RESID 126 (Q): H 7.044 7.044 7.744 -0.700 RESID 127 (L): N 126.206 126.206 122.811 3.395 RESID 127 (L): HA 4.475 4.475 4.549 -0.074 RESID 127 (L): CA 52.003 52.003 52.782 -0.779 RESID 127 (L): CB 42.676 42.676 44.172 -1.496 RESID 127 (L): H 8.423 8.423 8.320 0.103 RESID 128 (Y): N 127.886 127.886 122.142 5.744 RESID 128 (Y): HA 4.921 4.921 4.547 0.374 RESID 128 (Y): CA 54.184 54.184 57.653 -3.469 RESID 128 (Y): CB 34.272 34.272 38.329 -4.057 RESID 128 (Y): H 9.060 9.060 7.405 1.655 RESID 129 (S): N 120.191 120.191 118.921 1.270 RESID 129 (S): HA 4.039 4.039 4.456 -0.417 RESID 129 (S): CA 52.327 52.327 58.950 -6.623 RESID 129 (S): CB 60.236 60.236 62.196 -1.960 RESID 129 (S): H 8.673 8.673 8.767 -0.094 RESID 130 (E): N 121.619 121.619 124.697 -3.078 RESID 130 (E): HA 4.197 4.197 4.019 0.178 RESID 130 (E): C 174.506 174.506 175.139 -0.633 RESID 130 (E): CA 56.326 56.326 58.098 -1.772 RESID 130 (E): CB 26.352 26.352 29.102 -2.751 RESID 130 (E): H 9.215 9.215 9.095 0.120 RESID 131 (A): N 119.654 119.654 121.294 -1.640 RESID 131 (A): HA 4.445 4.445 4.400 0.045 RESID 131 (A): C 173.627 173.627 176.605 -2.978 RESID 131 (A): CA 48.899 48.899 51.947 -3.048 RESID 131 (A): CB 17.914 17.914 20.076 -2.162 RESID 131 (A): H 7.482 7.482 7.752 -0.270 RESID 132 (S): N 112.146 112.146 113.764 -1.618 RESID 132 (S): HA 3.798 3.798 4.126 -0.328 RESID 132 (S): C 170.185 170.185 172.950 -2.765 RESID 132 (S): CA 56.274 56.274 57.823 -1.549 RESID 132 (S): CB 58.940 58.940 64.448 -5.508 RESID 132 (S): H 7.971 7.971 8.331 -0.360 RESID 133 (V): N 113.757 113.757 121.040 -7.283 RESID 133 (V): HA 5.276 5.276 4.601 0.675 RESID 133 (V): C 171.163 171.163 174.051 -2.888 RESID 133 (V): CA 56.800 56.800 61.267 -4.466 RESID 133 (V): CB 34.311 34.311 33.624 0.687 RESID 133 (V): H 7.553 7.553 7.694 -0.141 RESID 134 (A): N 125.522 125.522 129.628 -4.106 RESID 134 (A): HA 5.484 5.484 4.833 0.651 RESID 134 (A): CA 47.415 47.415 50.685 -3.270 RESID 134 (A): CB 20.194 20.194 21.331 -1.137 RESID 134 (A): H 9.717 9.717 8.688 1.029 RESID 135 (L): N 124.257 124.257 119.016 5.241 RESID 135 (L): HA 4.671 4.671 5.272 -0.602 RESID 135 (L): CA 63.200 63.200 53.712 9.488 RESID 135 (L): CB 42.726 42.726 45.116 -2.390 RESID 135 (L): H 8.939 8.939 8.513 0.426 RESID 136 (L): N 125.422 125.422 116.378 9.044 RESID 136 (L): HA 4.979 4.979 4.482 0.497 RESID 136 (L): C 171.568 171.568 174.051 -2.483 RESID 136 (L): CA 49.953 49.953 54.843 -4.890 RESID 136 (L): CB 42.798 42.798 47.359 -4.561 RESID 136 (L): H 9.236 9.236 7.846 1.390 RESID 137 (K): N 120.142 120.142 121.224 -1.082 RESID 137 (K): HA 5.012 5.012 5.125 -0.113 RESID 137 (K): CA 51.398 51.398 53.954 -2.556 RESID 137 (K): CB 33.145 33.145 33.632 -0.487 RESID 137 (K): H 8.807 8.807 8.652 0.155 RESID 138 (L): N 128.557 128.557 124.614 3.943 RESID 138 (L): HA 4.273 4.273 4.332 -0.059 RESID 138 (L): C 173.512 173.512 176.191 -2.679 RESID 138 (L): CA 52.289 52.289 55.472 -3.183 RESID 138 (L): CB 39.208 39.208 42.235 -3.027 RESID 138 (L): H 8.717 8.717 7.745 0.972 RESID 139 (N): N 122.417 122.417 115.579 6.838 RESID 139 (N): HA 4.332 4.332 4.572 -0.240 RESID 139 (N): C 173.325 173.325 174.084 -0.759 RESID 139 (N): CA 52.778 52.778 53.040 -0.262 RESID 139 (N): CB 34.957 34.957 39.985 -5.028 RESID 139 (N): H 8.156 8.156 8.212 -0.056 RESID 140 (N): N 117.053 117.053 119.308 -2.255 RESID 140 (N): HA 5.035 5.035 5.048 -0.013 RESID 140 (N): CA 47.711 47.711 50.209 -2.498 RESID 140 (N): CB 37.855 37.855 39.329 -1.474 RESID 140 (N): H 9.065 9.065 7.650 1.415 RESID 141 (P): HA 4.204 4.204 4.267 -0.063 RESID 141 (P): CA 62.720 62.720 63.752 -1.032 RESID 141 (P): CB 28.283 28.283 32.027 -3.744 RESID 142 (K): N 116.432 116.432 122.257 -5.825 RESID 142 (K): HA 4.207 4.207 4.147 0.060 RESID 142 (K): C 175.296 175.296 176.336 -1.040 RESID 142 (K): CA 55.710 55.710 57.418 -1.708 RESID 142 (K): CB 29.504 29.504 31.987 -2.483 RESID 142 (K): H 8.096 8.096 7.887 0.209 RESID 143 (D): N 118.624 118.624 120.438 -1.814 RESID 143 (D): HA 4.578 4.578 4.312 0.266 RESID 143 (D): CA 53.559 53.559 55.626 -2.067 RESID 143 (D): CB 38.271 38.271 38.886 -0.615 RESID 143 (D): H 8.263 8.263 8.877 -0.614 RESID 144 (F): N 120.181 120.181 119.852 0.329 RESID 144 (F): HA 3.794 3.794 4.055 -0.261 RESID 144 (F): CA 60.081 60.081 61.817 -1.736 RESID 144 (F): CB 36.538 36.538 39.345 -2.807 RESID 144 (F): H 7.802 7.802 7.565 0.237 RESID 145 (Q): N 116.568 116.568 117.788 -1.220 RESID 145 (Q): HA 3.996 3.996 4.056 -0.060 RESID 145 (Q): C 175.416 175.416 178.312 -2.896 RESID 145 (Q): CA 56.261 56.261 59.363 -3.102 RESID 145 (Q): CB 25.574 25.574 27.959 -2.385 RESID 145 (Q): H 8.160 8.160 8.788 -0.628 RESID 146 (E): N 118.425 118.425 119.176 -0.751 RESID 146 (E): HA 4.079 4.079 4.030 0.049 RESID 146 (E): C 176.044 176.044 178.195 -2.151 RESID 146 (E): CA 55.748 55.748 58.576 -2.828 RESID 146 (E): CB 27.020 27.020 29.218 -2.197 RESID 146 (E): H 7.687 7.687 7.563 0.124 RESID 147 (L): N 119.274 119.274 119.096 0.178 RESID 147 (L): HA 3.974 3.974 3.983 -0.009 RESID 147 (L): CA 54.492 54.492 57.575 -3.083 RESID 147 (L): CB 39.483 39.483 42.038 -2.555 RESID 147 (L): H 7.906 7.906 8.492 -0.586 RESID 148 (N): N 115.796 115.796 116.221 -0.425 RESID 148 (N): HA 4.416 4.416 4.362 0.054 RESID 148 (N): CA 51.937 51.937 55.603 -3.666 RESID 148 (N): CB 37.015 37.015 38.744 -1.729 RESID 148 (N): H 7.831 7.831 7.526 0.305 RESID 149 (K): N 118.676 118.676 116.707 1.969 RESID 149 (K): HA 4.213 4.213 4.210 0.003 RESID 149 (K): CA 54.505 54.505 56.409 -1.904 RESID 149 (K): CB 30.369 30.369 31.716 -1.347 RESID 149 (K): H 7.563 7.563 7.552 0.011 RESID 150 (Q): N 119.042 119.042 120.058 -1.016 RESID 150 (Q): HA 4.244 4.244 4.280 -0.036 RESID 150 (Q): CA 53.800 53.800 55.813 -2.013 RESID 150 (Q): CB 26.378 26.378 29.043 -2.665 RESID 150 (Q): H 7.916 7.916 7.489 0.427 RESID 151 (T): N 113.584 113.584 117.072 -3.488 RESID 151 (T): HA 4.249 4.249 4.151 0.098 RESID 151 (T): CA 60.157 60.157 62.856 -2.699 RESID 151 (T): CB 66.718 66.718 67.622 -0.904 RESID 151 (T): H 8.035 8.035 8.516 -0.481 RESID 152 (K): N 121.773 121.773 123.183 -1.410 RESID 152 (K): HA 4.262 4.262 4.387 -0.125 RESID 152 (K): C 174.612 174.612 177.342 -2.730 RESID 152 (K): CA 54.295 54.295 55.311 -1.016 RESID 152 (K): CB 30.028 30.028 32.930 -2.902 RESID 152 (K): H 8.072 8.072 7.883 0.189 RESID 153 (K): N 119.573 119.573 120.356 -0.783 RESID 153 (K): HA 4.217 4.217 4.145 0.072 RESID 153 (K): C 173.729 173.729 176.197 -2.468 RESID 153 (K): CA 54.498 54.498 56.090 -1.592 RESID 153 (K): CB 29.906 29.906 30.666 -0.760 RESID 153 (K): H 8.035 8.035 8.559 -0.524 RESID 154 (N): N 116.954 116.954 117.546 -0.592 RESID 154 (N): HA 4.769 4.769 4.395 0.374 RESID 154 (N): CA 51.500 51.500 54.371 -2.871 RESID 154 (N): CB 36.417 36.417 38.564 -2.147 RESID 154 (N): H 8.115 8.115 7.542 0.573 RESID 155 (M): N 121.588 121.588 115.666 5.922 RESID 155 (M): HA 4.728 4.728 4.897 -0.169 RESID 155 (M): C 171.622 171.622 174.248 -2.626 RESID 155 (M): CA 52.041 52.041 54.694 -2.653 RESID 155 (M): CB 31.515 31.515 37.243 -5.728 RESID 155 (M): H 8.247 8.247 8.721 -0.474 RESID 156 (T): N 112.525 112.525 112.405 0.120 RESID 156 (T): HA 5.246 5.246 5.205 0.041 RESID 156 (T): C 171.869 171.869 173.023 -1.154 RESID 156 (T): CA 57.090 57.090 60.935 -3.845 RESID 156 (T): CB 70.166 70.166 72.264 -2.098 RESID 156 (T): H 7.868 7.868 8.244 -0.376 RESID 157 (I): N 118.302 118.302 121.111 -2.809 RESID 157 (I): HA 4.239 4.239 4.508 -0.269 RESID 157 (I): C 172.628 172.628 175.029 -2.401 RESID 157 (I): CA 59.052 59.052 61.059 -2.007 RESID 157 (I): CB 39.243 39.243 41.548 -2.305 RESID 157 (I): H 8.386 8.386 8.779 -0.393 RESID 158 (D): N 128.218 128.218 126.645 1.573 RESID 158 (D): HA 4.337 4.337 4.322 0.015 RESID 158 (D): C 173.321 173.321 176.767 -3.446 RESID 158 (D): CA 52.762 52.762 55.689 -2.927 RESID 158 (D): CB 37.115 37.115 39.989 -2.874 RESID 158 (D): H 9.300 9.300 9.172 0.128 RESID 159 (G): N 102.560 102.560 101.203 1.357 RESID 159 (G): CA 42.883 42.883 45.258 -2.375 RESID 159 (G): H 8.469 8.469 8.282 0.187 RESID 160 (K): N 121.770 121.770 123.523 -1.753 RESID 160 (K): HA 4.566 4.566 4.509 0.057 RESID 160 (K): C 172.868 172.868 175.661 -2.793 RESID 160 (K): CA 52.688 52.688 54.831 -2.143 RESID 160 (K): CB 30.130 30.130 33.268 -3.138 RESID 160 (K): H 8.034 8.034 7.911 0.123 RESID 161 (E): N 123.150 123.150 123.960 -0.810 RESID 161 (E): HA 4.266 4.266 5.059 -0.793 RESID 161 (E): C 173.610 173.610 176.015 -2.405 RESID 161 (E): CA 54.388 54.388 55.612 -1.224 RESID 161 (E): CB 28.018 28.018 30.849 -2.830 RESID 161 (E): H 8.551 8.551 8.571 -0.020 RESID 162 (L): N 123.255 123.255 115.853 7.402 RESID 162 (L): HA 4.939 4.939 5.048 -0.109 RESID 162 (L): C 173.609 173.609 174.944 -1.335 RESID 162 (L): CA 50.918 50.918 53.965 -3.047 RESID 162 (L): CB 41.030 41.030 44.317 -3.287 RESID 162 (L): H 8.332 8.332 7.930 0.402 RESID 163 (T): N 115.587 115.587 111.159 4.428 RESID 163 (T): HA 4.536 4.536 4.718 -0.182 RESID 163 (T): C 170.428 170.428 172.909 -2.481 RESID 163 (T): CA 59.334 59.334 60.709 -1.375 RESID 163 (T): CB 68.883 68.883 71.446 -2.563 RESID 163 (T): H 8.541 8.541 7.979 0.562 RESID 164 (I): N 127.058 127.058 122.150 4.908 RESID 164 (I): HA 5.164 5.164 4.403 0.761 RESID 164 (I): CA 56.814 56.814 60.679 -3.865 RESID 164 (I): CB 37.130 37.130 39.650 -2.520 RESID 164 (I): H 8.871 8.871 8.580 0.291 RESID 165 (S): N 122.727 122.727 120.172 2.555 RESID 165 (S): HA 5.305 5.305 4.954 0.351 RESID 165 (S): CA 53.505 53.505 55.435 -1.930 RESID 165 (S): CB 61.937 61.937 64.320 -2.383 RESID 165 (S): H 9.327 9.327 8.263 1.064 RESID 166 (P): HA 4.320 4.320 4.290 0.030 RESID 166 (P): C 170.973 170.973 174.817 -3.844 RESID 166 (P): CA 60.363 60.363 62.815 -2.452 RESID 166 (P): CB 29.866 29.866 32.141 -2.275 RESID 167 (A): N 120.909 120.909 122.074 -1.165 RESID 167 (A): HA 4.809 4.809 4.347 0.462 RESID 167 (A): CA 47.629 47.629 51.258 -3.628 RESID 167 (A): CB 20.021 20.021 21.677 -1.656 RESID 167 (A): H 8.258 8.258 7.526 0.732 RESID 168 (Y): N 117.928 117.928 121.809 -3.881 RESID 168 (Y): HA 5.123 5.123 5.278 -0.155 RESID 168 (Y): C 171.450 171.450 174.867 -3.417 RESID 168 (Y): CA 53.412 53.412 55.255 -1.843 RESID 168 (Y): CB 40.023 40.023 40.715 -0.692 RESID 168 (Y): H 8.300 8.300 8.086 0.214 RESID 169 (L): N 123.466 123.466 124.733 -1.267 RESID 169 (L): HA 5.030 5.030 4.700 0.330 RESID 169 (L): C 172.024 172.024 174.563 -2.539 RESID 169 (L): CA 51.286 51.286 54.280 -2.994 RESID 169 (L): CB 42.944 42.944 42.756 0.188 RESID 169 (L): H 9.295 9.295 8.799 0.496 RESID 170 (L): N 126.697 126.697 123.865 2.832 RESID 170 (L): HA 4.618 4.618 4.476 0.142 RESID 170 (L): CA 50.887 50.887 53.259 -2.372 RESID 170 (L): CB 42.678 42.678 45.786 -3.108 RESID 170 (L): H 8.660 8.660 8.603 0.057 RESID 171 (W): N 124.921 124.921 119.216 5.705 RESID 171 (W): HA 5.088 5.088 5.274 -0.186 RESID 171 (W): C 172.381 172.381 174.773 -2.392 RESID 171 (W): CA 54.029 54.029 54.783 -0.754 RESID 171 (W): CB 28.203 28.203 31.410 -3.207 RESID 171 (W): H 8.373 8.373 8.082 0.291 N HA C CA CB H RESID 6 (L): -4.520 0.335 -2.312 -2.883 -2.863 -0.013 RESID 7 (V): 2.353 0.296 -1.847 -2.770 -3.123 1.162 RESID 8 (L): 10.747 0.184 -2.641 -2.440 -4.440 1.007 RESID 9 (D): 2.197 0.131 ----- -3.634 1.792 0.079 RESID 10 (P): ----- 0.877 -2.434 -2.255 -0.041 ----- RESID 11 (A): -4.215 -0.351 -0.380 -2.211 -2.611 -0.504 RESID 12 (L): -4.663 -0.125 ----- -2.825 -3.684 -0.019 RESID 13 (P): ----- -0.115 ----- -1.873 -2.756 ----- RESID 14 (A): -0.080 -0.241 -1.934 -1.139 -1.210 -0.088 RESID 15 (N): -4.882 -0.257 -2.776 -2.318 -4.916 -0.114 RESID 16 (I): -1.126 -0.131 ----- -2.769 -4.047 -0.479 RESID 17 (T): 5.740 0.160 -1.886 -2.314 -2.331 0.762 RESID 18 (L): -1.307 -0.059 -2.061 -2.217 -2.282 0.107 RESID 19 (K): -2.320 -0.030 ----- -3.131 -2.704 0.150 RESID 20 (D): -1.846 -0.068 -3.386 -2.528 -1.589 -0.256 RESID 21 (L): -2.540 0.077 ----- -2.605 -2.043 0.220 RESID 23 (S): -5.211 -0.043 ----- -3.434 -3.039 -0.203 RESID 24 (L): 3.978 -0.338 ----- -1.247 -2.002 -0.312 RESID 25 (Y): -2.729 -0.408 ----- -3.146 -0.984 0.363 RESID 26 (P): ----- 0.062 -2.066 -2.480 -2.761 ----- RESID 27 (S): -2.867 0.168 ----- -3.921 -2.425 0.205 RESID 28 (F): 3.450 -0.055 ----- -5.090 -5.657 0.591 RESID 29 (H): -2.896 -0.053 -3.764 -3.158 -2.237 -0.503 RESID 30 (S): -0.132 0.408 -2.749 -3.340 -2.995 1.033 RESID 31 (A): 1.959 -0.762 ----- -1.631 -2.787 0.527 RESID 32 (S): -2.753 0.072 -1.827 -2.935 -1.137 0.315 RESID 33 (D): -2.097 -0.017 -2.574 -2.406 -2.370 -0.278 RESID 34 (I): -2.636 0.783 -2.810 -2.641 -2.913 0.608 RESID 35 (F): -2.670 -0.002 ----- -1.966 -3.279 0.008 RESID 36 (N): 0.905 0.747 ----- -3.179 -2.381 0.083 RESID 37 (V): -4.132 0.104 -3.290 -2.636 -1.373 1.111 RESID 38 (A): 3.569 0.096 ----- -1.626 -3.364 0.860 RESID 39 (K): 2.135 -0.449 ----- -1.744 -2.650 0.056 RESID 40 (P): ----- -0.390 -2.126 -2.203 -2.827 ----- RESID 41 (K): -1.250 -0.508 ----- -0.975 -4.133 0.494 RESID 42 (N): -3.445 -0.189 ----- -2.277 -2.903 -0.048 RESID 43 (P): ----- 0.055 -3.309 -1.860 -2.498 ----- RESID 44 (S): 0.067 0.064 ----- -2.719 -2.428 -0.959 RESID 45 (T): 1.675 0.115 -3.292 -2.453 -2.685 0.733 RESID 46 (N): 1.038 0.181 -1.294 -3.026 -3.438 0.025 RESID 47 (V): -0.381 -0.171 -1.564 -1.686 -2.969 0.302 RESID 48 (S): 1.149 0.172 ----- -1.848 -3.614 0.340 RESID 49 (V): 4.918 0.116 -1.801 -2.343 -4.790 0.995 RESID 50 (V): -2.049 0.087 -2.286 -2.413 -4.326 1.114 RESID 51 (V): -1.149 0.178 ----- -3.707 -1.866 0.144 RESID 52 (F): -1.020 -0.032 ----- 1.265 -0.652 -0.354 RESID 53 (D): -0.272 -0.026 -1.850 -1.605 -2.195 1.480 RESID 54 (S): -3.742 0.197 ----- -3.406 -1.561 -0.033 RESID 55 (T): 5.319 -0.066 -2.854 -1.768 -2.847 0.429 RESID 56 (K): 2.903 0.006 -2.238 -2.708 -2.651 0.634 RESID 57 (D): 1.120 -0.309 ----- -1.588 -4.415 -0.060 RESID 58 (V): -0.558 -0.219 ----- -3.929 -2.983 -0.279 RESID 59 (E): 2.446 0.021 ----- -3.148 -2.871 0.119 RESID 60 (D): 1.577 -0.015 ----- -2.071 -2.845 0.294 RESID 61 (A): 1.893 0.266 -1.987 -1.972 0.206 0.245 RESID 62 (H): -0.108 -0.237 ----- -0.554 -0.046 0.557 RESID 63 (S): 0.307 -0.030 -2.814 -1.063 -2.449 0.430 RESID 64 (G): -2.370 ----- ----- -2.817 ----- 0.180 RESID 65 (L): 1.986 -0.500 ----- -0.543 -2.291 -0.247 RESID 66 (L): 5.987 -0.255 ----- -2.017 -1.733 0.366 RESID 67 (K): -0.439 -0.032 ----- -1.845 -0.515 -0.406 RESID 68 (G): -0.649 ----- -2.830 -3.024 ----- -0.336 RESID 69 (N): -3.254 0.046 -1.052 -2.751 -3.076 0.203 RESID 70 (S): -2.072 -0.406 -1.301 -1.276 -4.093 -0.064 RESID 71 (R): -0.150 -0.286 ----- -2.348 -2.865 -0.218 RESID 72 (Q): 0.531 -0.041 -1.432 -2.189 -3.958 -0.018 RESID 73 (T): 4.262 -0.421 -2.611 -1.813 -3.661 0.302 RESID 74 (V): -0.656 0.611 -3.204 -3.645 -2.776 -0.900 RESID 75 (W): 0.377 -0.025 -2.964 -2.227 -1.825 0.120 RESID 76 (R): 2.061 0.121 ----- -2.245 -3.640 0.002 RESID 77 (G): -0.063 ----- -3.285 -0.558 ----- -0.088 RESID 78 (Y): -0.328 0.582 ----- -3.196 -3.412 0.076 RESID 79 (L): -0.224 -0.020 -2.210 -3.368 -2.582 -0.263 RESID 80 (T): 1.911 0.626 -4.133 -4.682 -2.271 1.355 RESID 81 (T): 0.249 0.226 -0.778 -2.329 -1.568 -1.098 RESID 82 (D): 1.666 -0.319 ----- -1.006 -0.885 0.490 RESID 83 (K): -5.844 -0.171 -1.977 -3.772 -0.777 -0.945 RESID 84 (E): 2.152 -0.223 -2.819 -1.520 -3.853 0.104 RESID 85 (V): -5.152 0.101 ----- -2.967 -1.095 -0.542 RESID 87 (G): -3.759 ----- -2.830 -1.889 ----- 0.030 RESID 88 (L): -0.020 0.328 ----- -3.167 -1.115 -0.089 RESID 89 (V): -1.863 0.072 ----- -1.752 -1.706 0.603 RESID 90 (L): 3.518 -0.379 -5.480 -1.345 -2.729 0.164 RESID 91 (M): 5.658 0.213 ----- -4.983 -4.492 -0.000 RESID 92 (Q): 5.027 -0.433 -3.798 -1.699 -3.650 0.295 RESID 93 (D): -5.184 -0.202 ----- -3.149 -2.621 0.048 RESID 94 (L): -2.063 0.291 ----- -3.890 -0.891 -0.350 RESID 95 (A): -4.863 -0.079 -3.347 -2.914 -0.433 0.280 RESID 96 (F): -4.984 0.938 -2.956 -4.219 -1.670 0.808 RESID 97 (L): 4.512 0.457 -2.401 -3.898 -2.807 1.504 RESID 98 (S): 4.368 0.919 ----- -1.523 -1.862 0.814 RESID 99 (G): -1.104 ----- ----- -2.493 ----- 0.248 RESID 100 (F): -5.123 -0.107 ----- -3.513 -2.712 -0.359 RESID 101 (P): ----- 0.006 ----- -1.285 -1.311 ----- RESID 102 (P): ----- 0.347 -3.017 -3.018 -3.598 ----- RESID 103 (T): -4.587 -0.197 ----- -2.659 -1.456 -0.624 RESID 104 (F): 2.283 -0.376 ----- 0.228 -3.816 -0.205 RESID 105 (K): 0.302 0.215 -2.971 -4.373 0.207 0.027 RESID 106 (E): -1.498 0.424 ----- -3.596 -1.599 0.264 RESID 107 (T): 1.902 0.238 ----- 0.438 -4.517 0.475 RESID 108 (N): 0.719 -0.234 -1.564 -1.249 -3.508 0.094 RESID 109 (Q): -1.592 -0.018 -3.046 -3.475 -2.427 0.012 RESID 110 (L): 1.116 -0.130 -3.445 -2.785 -1.378 -0.487 RESID 111 (K): -0.885 -0.492 ----- -0.767 -1.566 0.370 RESID 112 (T): -2.809 -0.439 -2.089 -0.419 -2.448 -0.085 RESID 113 (K): -1.105 -0.173 -2.743 -4.029 -3.560 -0.841 RESID 114 (L): -2.642 -0.372 ----- -2.486 -2.657 -0.364 RESID 115 (P): ----- -0.038 -2.779 -1.831 -3.333 ----- RESID 116 (E): 4.917 0.270 ----- -3.668 -2.386 0.101 RESID 117 (N): -1.530 -0.088 -2.914 -2.527 -3.397 0.239 RESID 118 (L): -0.967 -0.394 ----- -1.256 -1.436 -0.236 RESID 119 (S): -0.904 -0.840 -2.013 0.091 -3.639 0.688 RESID 120 (S): -5.653 -0.038 ----- -4.432 -2.862 -0.361 RESID 121 (K): 1.018 0.141 -1.104 -2.224 1.028 -0.785 RESID 122 (V): -4.317 1.060 ----- -4.571 0.699 -0.100 RESID 123 (K): 2.875 -0.050 -1.233 -3.134 -3.018 0.660 RESID 124 (L): 5.357 -0.402 -3.414 -2.297 -3.199 0.637 RESID 125 (L): 3.995 -0.187 -1.924 -0.330 -2.769 0.444 RESID 126 (Q): -5.909 -0.150 ----- -3.296 0.172 -0.700 RESID 127 (L): 3.395 -0.074 ----- -0.779 -1.496 0.103 RESID 128 (Y): 5.744 0.374 ----- -3.469 -4.057 1.655 RESID 129 (S): 1.270 -0.417 ----- -6.623 -1.960 -0.094 RESID 130 (E): -3.078 0.178 -0.633 -1.772 -2.751 0.120 RESID 131 (A): -1.640 0.045 -2.978 -3.048 -2.162 -0.270 RESID 132 (S): -1.618 -0.328 -2.765 -1.549 -5.508 -0.360 RESID 133 (V): -7.283 0.675 -2.888 -4.466 0.687 -0.141 RESID 134 (A): -4.106 0.651 ----- -3.270 -1.137 1.029 RESID 135 (L): 5.241 -0.602 ----- 9.488 -2.390 0.426 RESID 136 (L): 9.044 0.497 -2.483 -4.890 -4.561 1.390 RESID 137 (K): -1.082 -0.113 ----- -2.556 -0.487 0.155 RESID 138 (L): 3.943 -0.059 -2.679 -3.183 -3.027 0.972 RESID 139 (N): 6.838 -0.240 -0.759 -0.262 -5.028 -0.056 RESID 140 (N): -2.255 -0.013 ----- -2.498 -1.474 1.415 RESID 141 (P): ----- -0.063 ----- -1.032 -3.744 ----- RESID 142 (K): -5.825 0.060 -1.040 -1.708 -2.483 0.209 RESID 143 (D): -1.814 0.266 ----- -2.067 -0.615 -0.614 RESID 144 (F): 0.329 -0.261 ----- -1.736 -2.807 0.237 RESID 145 (Q): -1.220 -0.060 -2.896 -3.102 -2.385 -0.628 RESID 146 (E): -0.751 0.049 -2.151 -2.828 -2.197 0.124 RESID 147 (L): 0.178 -0.009 ----- -3.083 -2.555 -0.586 RESID 148 (N): -0.425 0.054 ----- -3.666 -1.729 0.305 RESID 149 (K): 1.969 0.003 ----- -1.904 -1.347 0.011 RESID 150 (Q): -1.016 -0.036 ----- -2.013 -2.665 0.427 RESID 151 (T): -3.488 0.098 ----- -2.699 -0.904 -0.481 RESID 152 (K): -1.410 -0.125 -2.730 -1.016 -2.902 0.189 RESID 153 (K): -0.783 0.072 -2.468 -1.592 -0.760 -0.524 RESID 154 (N): -0.592 0.374 ----- -2.871 -2.147 0.573 RESID 155 (M): 5.922 -0.169 -2.626 -2.653 -5.728 -0.474 RESID 156 (T): 0.120 0.041 -1.154 -3.845 -2.098 -0.376 RESID 157 (I): -2.809 -0.269 -2.401 -2.007 -2.305 -0.393 RESID 158 (D): 1.573 0.015 -3.446 -2.927 -2.874 0.128 RESID 159 (G): 1.357 ----- ----- -2.375 ----- 0.187 RESID 160 (K): -1.753 0.057 -2.793 -2.143 -3.138 0.123 RESID 161 (E): -0.810 -0.793 -2.405 -1.224 -2.830 -0.020 RESID 162 (L): 7.402 -0.109 -1.335 -3.047 -3.287 0.402 RESID 163 (T): 4.428 -0.182 -2.481 -1.375 -2.563 0.562 RESID 164 (I): 4.908 0.761 ----- -3.865 -2.520 0.291 RESID 165 (S): 2.555 0.351 ----- -1.930 -2.383 1.064 RESID 166 (P): ----- 0.030 -3.844 -2.452 -2.275 ----- RESID 167 (A): -1.165 0.462 ----- -3.628 -1.656 0.732 RESID 168 (Y): -3.881 -0.155 -3.417 -1.843 -0.692 0.214 RESID 169 (L): -1.267 0.330 -2.539 -2.994 0.188 0.496 RESID 170 (L): 2.832 0.142 ----- -2.372 -3.108 0.057 RESID 171 (W): 5.705 -0.186 -2.392 -0.754 -3.207 0.291 DATA CS_STAT_INFO N RMS: 3.351 ppm Count: 155 Average Difference: 0.029 +/- 3.362 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 159 Average Difference: -0.010 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 2.604 ppm Count: 87 Average Difference: 2.460 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 2.798 ppm Count: 165 Average Difference: 2.381 +/- 1.473 ppm DATA CS_STAT_INFO CB RMS: 2.760 ppm Count: 159 Average Difference: 2.433 +/- 1.309 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 155 Average Difference: -0.151 +/- 0.527 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 118.741 -3.070 RESID 5 (M): HA 5.358 5.358 4.880 0.478 RESID 5 (M): C 171.746 171.746 174.609 -2.863 RESID 5 (M): CA 51.440 51.440 55.342 -3.902 RESID 5 (M): CB 33.375 33.375 37.224 -3.849 RESID 5 (M): H 8.283 8.283 7.990 0.293 RESID 6 (L): N 117.137 117.137 120.466 -3.329 RESID 6 (L): HA 5.142 5.142 5.219 -0.077 RESID 6 (L): C 172.261 172.261 175.536 -3.275 RESID 6 (L): CA 50.824 50.824 53.315 -2.491 RESID 6 (L): CB 43.167 43.167 45.902 -2.735 RESID 6 (L): H 8.686 8.686 8.689 -0.003 RESID 7 (V): N 120.735 120.735 119.556 1.179 RESID 7 (V): HA 4.865 4.865 4.263 0.602 RESID 7 (V): C 172.221 172.221 173.998 -1.777 RESID 7 (V): CA 58.057 58.057 61.535 -3.478 RESID 7 (V): CB 31.724 31.724 33.739 -2.015 RESID 7 (V): H 9.037 9.037 8.067 0.970 RESID 8 (L): N 127.265 127.265 125.957 1.308 RESID 8 (L): HA 5.023 5.023 4.250 0.773 RESID 8 (L): C 171.788 171.788 174.815 -3.027 RESID 8 (L): CA 51.347 51.347 53.576 -2.229 RESID 8 (L): CB 41.164 41.164 45.187 -4.023 RESID 8 (L): H 9.268 9.268 8.096 1.172 RESID 9 (D): N 121.012 121.012 117.417 3.595 RESID 9 (D): HA 4.909 4.909 4.728 0.181 RESID 9 (D): CA 47.124 47.124 50.729 -3.605 RESID 9 (D): CB 42.409 42.409 40.127 2.282 RESID 9 (D): H 7.994 7.994 8.461 -0.467 RESID 10 (P): HA 5.291 5.291 4.489 0.802 RESID 10 (P): C 172.808 172.808 176.015 -3.207 RESID 10 (P): CA 60.590 60.590 62.869 -2.279 RESID 10 (P): CB 32.641 32.641 32.803 -0.162 RESID 11 (A): N 117.635 117.635 120.644 -3.009 RESID 11 (A): HA 4.142 4.142 4.514 -0.372 RESID 11 (A): C 176.261 176.261 176.162 0.099 RESID 11 (A): CA 49.568 49.568 51.688 -2.120 RESID 11 (A): CB 17.008 17.008 18.945 -1.937 RESID 11 (A): H 7.596 7.596 8.153 -0.557 RESID 12 (L): N 120.438 120.438 123.173 -2.735 RESID 12 (L): HA 4.373 4.373 4.457 -0.084 RESID 12 (L): CA 50.650 50.650 53.531 -2.881 RESID 12 (L): CB 38.144 38.144 42.143 -3.999 RESID 12 (L): H 8.534 8.534 8.064 0.470 RESID 13 (P): HA 4.324 4.324 4.538 -0.214 RESID 13 (P): CA 60.434 60.434 61.893 -1.459 RESID 13 (P): CB 29.851 29.851 32.610 -2.759 RESID 14 (A): N 123.184 123.184 121.244 1.940 RESID 14 (A): HA 4.020 4.020 4.164 -0.144 RESID 14 (A): C 174.793 174.793 177.754 -2.961 RESID 14 (A): CA 51.423 51.423 53.705 -2.282 RESID 14 (A): CB 16.195 16.195 18.250 -2.055 RESID 14 (A): H 8.455 8.455 8.301 0.154 RESID 15 (N): N 111.259 111.259 114.766 -3.507 RESID 15 (N): HA 4.521 4.521 4.780 -0.259 RESID 15 (N): C 172.375 172.375 174.507 -2.132 RESID 15 (N): CA 50.473 50.473 52.762 -2.289 RESID 15 (N): CB 34.851 34.851 38.855 -4.005 RESID 15 (N): H 8.012 8.012 8.424 -0.412 RESID 16 (I): N 121.194 121.194 122.996 -1.802 RESID 16 (I): HA 4.212 4.212 4.379 -0.167 RESID 16 (I): CA 57.399 57.399 59.656 -2.257 RESID 16 (I): CB 34.110 34.110 39.756 -5.646 RESID 16 (I): H 7.367 7.367 7.454 -0.086 RESID 17 (T): N 117.674 117.674 112.010 5.664 RESID 17 (T): HA 4.710 4.710 4.556 0.154 RESID 17 (T): C 173.078 173.078 175.509 -2.431 RESID 17 (T): CA 57.222 57.222 59.787 -2.565 RESID 17 (T): CB 69.717 69.717 72.159 -2.442 RESID 17 (T): H 8.577 8.577 7.854 0.723 RESID 18 (L): N 121.057 121.057 121.221 -0.164 RESID 18 (L): HA 3.908 3.908 4.064 -0.156 RESID 18 (L): C 176.674 176.674 177.485 -0.811 RESID 18 (L): CA 55.664 55.664 57.043 -1.379 RESID 18 (L): CB 39.586 39.586 41.871 -2.285 RESID 18 (L): H 8.778 8.778 8.591 0.187 RESID 19 (K): N 115.813 115.813 117.017 -1.204 RESID 19 (K): HA 4.024 4.024 4.171 -0.147 RESID 19 (K): CA 55.761 55.761 58.070 -2.309 RESID 19 (K): CB 29.572 29.572 32.397 -2.825 RESID 19 (K): H 7.850 7.850 7.401 0.449 RESID 20 (D): N 116.001 116.001 117.948 -1.947 RESID 20 (D): HA 4.666 4.666 4.788 -0.122 RESID 20 (D): C 174.838 174.838 177.549 -2.711 RESID 20 (D): CA 52.567 52.567 53.631 -1.064 RESID 20 (D): CB 40.229 40.229 41.580 -1.351 RESID 20 (D): H 7.498 7.498 7.834 -0.336 RESID 21 (L): N 121.133 121.133 123.107 -1.974 RESID 21 (L): HA 4.147 4.147 4.074 0.073 RESID 21 (L): CA 57.000 57.000 59.971 -2.971 RESID 21 (L): CB 38.071 38.071 39.866 -1.795 RESID 21 (L): H 7.695 7.695 7.805 -0.110 RESID 23 (S): N 110.815 110.815 114.415 -3.600 RESID 23 (S): HA 4.214 4.214 4.320 -0.106 RESID 23 (S): CA 57.932 57.932 60.494 -2.562 RESID 23 (S): CB 60.396 60.396 63.232 -2.836 RESID 23 (S): H 7.532 7.532 7.534 -0.002 RESID 24 (L): N 121.943 121.943 119.385 2.558 RESID 24 (L): HA 4.126 4.126 4.359 -0.233 RESID 24 (L): CA 53.663 53.663 55.732 -2.069 RESID 24 (L): CB 41.869 41.869 44.380 -2.511 RESID 24 (L): H 7.348 7.348 7.647 -0.299 RESID 25 (Y): N 116.328 116.328 118.109 -1.781 RESID 25 (Y): HA 4.591 4.591 4.864 -0.273 RESID 25 (Y): CA 52.362 52.362 55.531 -3.168 RESID 25 (Y): CB 37.213 37.213 38.520 -1.307 RESID 25 (Y): H 7.966 7.966 8.160 -0.194 RESID 26 (P): HA 4.590 4.590 4.276 0.314 RESID 26 (P): C 176.422 176.422 178.054 -1.632 RESID 26 (P): CA 62.659 62.659 65.260 -2.601 RESID 26 (P): CB 29.398 29.398 32.244 -2.846 RESID 27 (S): N 111.342 111.342 112.258 -0.916 RESID 27 (S): HA 4.613 4.613 4.496 0.117 RESID 27 (S): CA 57.586 57.586 60.276 -2.690 RESID 27 (S): CB 60.346 60.346 63.323 -2.977 RESID 27 (S): H 8.830 8.830 8.540 0.290 RESID 28 (F): N 122.984 122.984 119.069 3.915 RESID 28 (F): HA 4.992 4.992 5.165 -0.173 RESID 28 (F): CA 52.579 52.579 57.243 -4.664 RESID 28 (F): CB 32.661 32.661 38.937 -6.276 RESID 28 (F): H 8.753 8.753 7.978 0.775 RESID 29 (H): N 116.556 116.556 120.623 -4.067 RESID 29 (H): HA 4.298 4.298 4.373 -0.075 RESID 29 (H): C 172.282 172.282 175.636 -3.354 RESID 29 (H): CA 55.941 55.941 59.158 -3.217 RESID 29 (H): CB 26.656 26.656 29.282 -2.627 RESID 29 (H): H 7.451 7.451 7.945 -0.494 RESID 30 (S): N 115.482 115.482 115.318 0.164 RESID 30 (S): HA 4.611 4.611 4.205 0.406 RESID 30 (S): C 171.589 171.589 174.298 -2.709 RESID 30 (S): CA 55.239 55.239 59.226 -3.987 RESID 30 (S): CB 60.267 60.267 62.913 -2.646 RESID 30 (S): H 8.696 8.696 8.073 0.623 RESID 31 (A): N 125.327 125.327 123.324 2.003 RESID 31 (A): HA 3.312 3.312 4.221 -0.909 RESID 31 (A): CA 50.502 50.502 51.859 -1.357 RESID 31 (A): CB 16.312 16.312 19.653 -3.341 RESID 31 (A): H 7.605 7.605 7.304 0.301 RESID 32 (S): N 115.142 115.142 116.071 -0.929 RESID 32 (S): HA 4.487 4.487 4.614 -0.127 RESID 32 (S): C 171.869 171.869 173.294 -1.425 RESID 32 (S): CA 55.612 55.612 57.732 -2.120 RESID 32 (S): CB 62.147 62.147 64.305 -2.158 RESID 32 (S): H 8.949 8.949 8.446 0.503 RESID 33 (D): N 116.955 116.955 119.132 -2.177 RESID 33 (D): HA 4.680 4.680 4.880 -0.200 RESID 33 (D): C 170.979 170.979 173.556 -2.577 RESID 33 (D): CA 51.502 51.502 53.669 -2.167 RESID 33 (D): CB 41.889 41.889 44.515 -2.626 RESID 33 (D): H 7.385 7.385 7.737 -0.352 RESID 34 (I): N 116.837 116.837 119.418 -2.581 RESID 34 (I): HA 5.268 5.268 4.610 0.658 RESID 34 (I): C 170.527 170.527 173.874 -3.347 RESID 34 (I): CA 56.469 56.469 59.966 -3.497 RESID 34 (I): CB 38.344 38.344 41.025 -2.681 RESID 34 (I): H 8.690 8.690 8.280 0.410 RESID 35 (F): N 121.424 121.424 124.742 -3.318 RESID 35 (F): HA 4.841 4.841 4.957 -0.116 RESID 35 (F): CA 52.947 52.947 56.117 -3.170 RESID 35 (F): CB 37.924 37.924 40.792 -2.868 RESID 35 (F): H 8.404 8.404 8.233 0.171 RESID 36 (N): N 119.667 119.667 122.086 -2.419 RESID 36 (N): HA 5.837 5.837 4.992 0.845 RESID 36 (N): CA 49.167 49.167 54.576 -5.409 RESID 36 (N): CB 37.068 37.068 39.685 -2.618 RESID 36 (N): H 8.672 8.672 8.754 -0.082 RESID 37 (V): N 115.079 115.079 117.921 -2.842 RESID 37 (V): HA 4.596 4.596 4.520 0.076 RESID 37 (V): C 171.184 171.184 174.062 -2.878 RESID 37 (V): CA 56.363 56.363 59.877 -3.514 RESID 37 (V): CB 33.592 33.592 35.834 -2.242 RESID 37 (V): H 8.621 8.621 8.138 0.483 RESID 38 (A): N 125.075 125.075 121.750 3.325 RESID 38 (A): HA 4.633 4.633 4.552 0.081 RESID 38 (A): CA 49.472 49.472 51.367 -1.895 RESID 38 (A): CB 16.330 16.330 19.500 -3.171 RESID 38 (A): H 9.006 9.006 8.183 0.823 RESID 39 (K): N 123.664 123.664 123.296 0.368 RESID 39 (K): HA 4.102 4.102 4.289 -0.187 RESID 39 (K): CA 52.225 52.225 55.654 -3.429 RESID 39 (K): CB 30.399 30.399 32.187 -1.788 RESID 39 (K): H 8.643 8.643 8.579 0.064 RESID 40 (P): HA 4.177 4.177 4.465 -0.288 RESID 40 (P): C 175.007 175.007 177.011 -2.004 RESID 40 (P): CA 62.383 62.383 64.839 -2.456 RESID 40 (P): CB 29.300 29.300 32.337 -3.037 RESID 41 (K): N 114.666 114.666 116.897 -2.231 RESID 41 (K): HA 4.057 4.057 4.396 -0.339 RESID 41 (K): CA 55.027 55.027 55.934 -0.907 RESID 41 (K): CB 28.854 28.854 32.237 -3.383 RESID 41 (K): H 8.419 8.419 8.212 0.207 RESID 42 (N): N 115.006 115.006 118.734 -3.728 RESID 42 (N): HA 4.989 4.989 5.104 -0.115 RESID 42 (N): CA 49.233 49.233 50.960 -1.727 RESID 42 (N): CB 36.682 36.682 39.852 -3.170 RESID 42 (N): H 7.729 7.729 7.520 0.209 RESID 43 (P): HA 4.666 4.666 4.632 0.034 RESID 43 (P): C 174.156 174.156 177.047 -2.891 RESID 43 (P): CA 62.235 62.235 63.912 -1.677 RESID 43 (P): CB 29.268 29.268 32.002 -2.734 RESID 44 (S): N 114.353 114.353 115.173 -0.820 RESID 44 (S): HA 4.394 4.394 4.591 -0.197 RESID 44 (S): CA 57.157 57.157 58.927 -1.770 RESID 44 (S): CB 60.850 60.850 63.376 -2.526 RESID 44 (S): H 7.792 7.792 8.713 -0.921 RESID 45 (T): N 115.368 115.368 115.014 0.354 RESID 45 (T): HA 4.670 4.670 4.591 0.079 RESID 45 (T): C 169.565 169.565 172.877 -3.312 RESID 45 (T): CA 57.454 57.454 60.235 -2.781 RESID 45 (T): CB 68.685 68.685 71.227 -2.542 RESID 45 (T): H 8.221 8.221 7.395 0.826 RESID 46 (N): N 117.971 117.971 117.701 0.270 RESID 46 (N): HA 5.710 5.710 5.170 0.540 RESID 46 (N): C 172.576 172.576 173.972 -1.396 RESID 46 (N): CA 49.495 49.495 52.527 -3.032 RESID 46 (N): CB 39.429 39.429 41.844 -2.415 RESID 46 (N): H 8.367 8.367 8.325 0.042 RESID 47 (V): N 112.298 112.298 114.200 -1.902 RESID 47 (V): HA 4.795 4.795 4.987 -0.192 RESID 47 (V): C 172.889 172.889 174.163 -1.274 RESID 47 (V): CA 57.475 57.475 59.171 -1.696 RESID 47 (V): CB 31.807 31.807 35.692 -3.885 RESID 47 (V): H 9.272 9.272 8.933 0.339 RESID 48 (S): N 115.257 115.257 113.043 2.214 RESID 48 (S): HA 5.449 5.449 5.073 0.376 RESID 48 (S): CA 55.515 55.515 56.914 -1.399 RESID 48 (S): CB 62.916 62.916 66.152 -3.236 RESID 48 (S): H 8.654 8.654 7.982 0.672 RESID 49 (V): N 125.395 125.395 118.547 6.848 RESID 49 (V): HA 4.428 4.428 4.119 0.309 RESID 49 (V): C 170.803 170.803 173.972 -3.169 RESID 49 (V): CA 58.323 58.323 60.713 -2.390 RESID 49 (V): CB 29.861 29.861 35.479 -5.618 RESID 49 (V): H 9.252 9.252 8.050 1.202 RESID 50 (V): N 126.413 126.413 122.221 4.192 RESID 50 (V): HA 4.361 4.361 4.427 -0.066 RESID 50 (V): C 172.270 172.270 174.956 -2.686 RESID 50 (V): CA 58.197 58.197 60.397 -2.200 RESID 50 (V): CB 30.261 30.261 34.573 -4.312 RESID 50 (V): H 9.011 9.011 8.081 0.930 RESID 51 (V): N 123.363 123.363 119.391 3.972 RESID 51 (V): HA 4.357 4.357 4.359 -0.002 RESID 51 (V): CA 58.109 58.109 61.294 -3.185 RESID 51 (V): CB 31.150 31.150 35.414 -4.264 RESID 51 (V): H 7.801 7.801 7.756 0.045 RESID 52 (F): N 121.151 121.151 121.521 -0.370 RESID 52 (F): HA 4.704 4.704 4.827 -0.122 RESID 52 (F): CA 58.898 58.898 57.309 1.589 RESID 52 (F): CB 41.250 41.250 42.415 -1.165 RESID 52 (F): H 8.161 8.161 8.708 -0.547 RESID 53 (D): N 118.329 118.329 120.449 -2.120 RESID 53 (D): HA 4.746 4.746 4.663 0.083 RESID 53 (D): C 173.974 173.974 176.444 -2.470 RESID 53 (D): CA 53.111 53.111 55.555 -2.444 RESID 53 (D): CB 39.429 39.429 42.413 -2.985 RESID 53 (D): H 9.893 9.893 8.856 1.037 RESID 54 (S): N 109.050 109.050 108.483 0.567 RESID 54 (S): HA 4.955 4.955 4.658 0.297 RESID 54 (S): CA 54.130 54.130 57.321 -3.191 RESID 54 (S): CB 64.123 64.123 64.227 -0.104 RESID 54 (S): H 7.555 7.555 7.587 -0.032 RESID 55 (T): N 118.117 118.117 116.660 1.457 RESID 55 (T): HA 3.915 3.915 4.042 -0.127 RESID 55 (T): C 173.501 173.501 175.774 -2.273 RESID 55 (T): CA 63.359 63.359 65.281 -1.922 RESID 55 (T): CB 65.638 65.638 68.763 -3.125 RESID 55 (T): H 8.995 8.995 8.358 0.637 RESID 56 (K): N 123.226 123.226 119.702 3.524 RESID 56 (K): HA 4.043 4.043 4.028 0.015 RESID 56 (K): C 175.347 175.347 177.903 -2.556 RESID 56 (K): CA 56.367 56.367 59.357 -2.990 RESID 56 (K): CB 29.485 29.485 31.818 -2.333 RESID 56 (K): H 8.161 8.161 8.302 -0.141 RESID 57 (D): N 117.820 117.820 117.805 0.015 RESID 57 (D): HA 4.365 4.365 4.569 -0.204 RESID 57 (D): CA 54.503 54.503 56.301 -1.798 RESID 57 (D): CB 38.058 38.058 41.591 -3.533 RESID 57 (D): H 7.593 7.593 7.501 0.092 RESID 58 (V): N 120.383 120.383 120.183 0.200 RESID 58 (V): HA 2.424 2.424 2.328 0.096 RESID 58 (V): CA 62.988 62.988 66.392 -3.404 RESID 58 (V): CB 28.487 28.487 31.458 -2.971 RESID 58 (V): H 7.281 7.281 7.382 -0.101 RESID 59 (E): N 121.261 121.261 118.591 2.670 RESID 59 (E): HA 3.914 3.914 3.894 0.020 RESID 59 (E): CA 56.938 56.938 59.830 -2.892 RESID 59 (E): CB 26.582 26.582 29.368 -2.786 RESID 59 (E): H 7.922 7.922 7.909 0.013 RESID 60 (D): N 120.765 120.765 120.531 0.234 RESID 60 (D): HA 4.369 4.369 4.319 0.050 RESID 60 (D): CA 54.626 54.626 56.730 -2.104 RESID 60 (D): CB 37.835 37.835 40.539 -2.704 RESID 60 (D): H 8.255 8.255 8.048 0.207 RESID 61 (A): N 123.491 123.491 119.790 3.701 RESID 61 (A): HA 4.175 4.175 3.966 0.209 RESID 61 (A): C 177.885 177.885 179.363 -1.478 RESID 61 (A): CA 52.569 52.569 54.132 -1.563 RESID 61 (A): CB 17.796 17.796 18.177 -0.381 RESID 61 (A): H 7.935 7.935 7.341 0.594 RESID 62 (H): N 118.694 118.694 118.416 0.278 RESID 62 (H): HA 4.079 4.079 4.388 -0.309 RESID 62 (H): CA 56.731 56.731 58.794 -2.063 RESID 62 (H): CB 29.333 29.333 29.957 -0.624 RESID 62 (H): H 8.624 8.624 7.698 0.926 RESID 63 (S): N 114.190 114.190 115.213 -1.023 RESID 63 (S): HA 4.126 4.126 4.366 -0.240 RESID 63 (S): C 173.876 173.876 175.267 -1.391 RESID 63 (S): CA 58.749 58.749 59.461 -0.712 RESID 63 (S): CB 60.292 60.292 62.863 -2.571 RESID 63 (S): H 8.560 8.560 8.335 0.225 RESID 64 (G): N 106.617 106.617 107.982 -1.365 RESID 64 (G): CA 43.351 43.351 45.687 -2.336 RESID 64 (G): H 7.738 7.738 7.882 -0.144 RESID 65 (L): N 122.000 122.000 119.287 2.713 RESID 65 (L): HA 4.186 4.186 4.532 -0.346 RESID 65 (L): CA 53.439 53.439 54.732 -1.293 RESID 65 (L): CB 39.948 39.948 42.766 -2.818 RESID 65 (L): H 7.369 7.369 7.261 0.108 RESID 66 (L): N 122.177 122.177 113.224 8.953 RESID 66 (L): HA 4.247 4.247 4.462 -0.215 RESID 66 (L): CA 53.191 53.191 54.794 -1.603 RESID 66 (L): CB 39.403 39.403 40.162 -0.759 RESID 66 (L): H 8.018 8.018 7.825 0.193 RESID 67 (K): N 120.859 120.859 121.485 -0.626 RESID 67 (K): HA 4.260 4.260 4.283 -0.023 RESID 67 (K): CA 54.161 54.161 55.862 -1.701 RESID 67 (K): CB 30.273 30.273 30.385 -0.112 RESID 67 (K): H 8.029 8.029 8.118 -0.089 RESID 68 (G): N 108.599 108.599 110.834 -2.235 RESID 68 (G): C 171.281 171.281 174.374 -3.093 RESID 68 (G): CA 43.012 43.012 45.729 -2.717 RESID 68 (G): H 8.079 8.079 8.451 -0.372 RESID 69 (N): N 118.693 118.693 120.819 -2.126 RESID 69 (N): HA 4.769 4.769 4.819 -0.050 RESID 69 (N): C 172.672 172.672 173.582 -0.910 RESID 69 (N): CA 50.211 50.211 52.856 -2.645 RESID 69 (N): CB 36.333 36.333 39.993 -3.660 RESID 69 (N): H 8.276 8.276 8.224 0.052 RESID 70 (S): N 116.155 116.155 117.140 -0.985 RESID 70 (S): HA 4.431 4.431 4.763 -0.332 RESID 70 (S): C 172.217 172.217 174.470 -2.253 RESID 70 (S): CA 56.233 56.233 57.621 -1.389 RESID 70 (S): CB 61.116 61.116 65.792 -4.676 RESID 70 (S): H 8.280 8.280 8.547 -0.267 RESID 71 (R): N 121.725 121.725 123.457 -1.732 RESID 71 (R): HA 4.314 4.314 4.325 -0.011 RESID 71 (R): CA 53.637 53.637 55.416 -1.779 RESID 71 (R): CB 27.639 27.639 28.456 -0.817 RESID 71 (R): H 8.374 8.374 8.573 -0.199 RESID 72 (Q): N 120.077 120.077 118.299 1.778 RESID 72 (Q): HA 4.484 4.484 4.663 -0.179 RESID 72 (Q): C 172.511 172.511 174.120 -1.609 RESID 72 (Q): CA 52.943 52.943 54.904 -1.961 RESID 72 (Q): CB 28.004 28.004 31.632 -3.628 RESID 72 (Q): H 7.830 7.830 7.783 0.047 RESID 73 (T): N 120.260 120.260 114.985 5.275 RESID 73 (T): HA 4.397 4.397 4.655 -0.258 RESID 73 (T): C 170.462 170.462 173.283 -2.821 RESID 73 (T): CA 59.792 59.792 59.931 -0.139 RESID 73 (T): CB 67.064 67.064 70.116 -3.052 RESID 73 (T): H 8.737 8.737 8.741 -0.004 RESID 74 (V): N 123.902 123.902 117.841 6.061 RESID 74 (V): HA 5.110 5.110 4.431 0.679 RESID 74 (V): C 171.930 171.930 174.345 -2.415 RESID 74 (V): CA 57.518 57.518 61.212 -3.694 RESID 74 (V): CB 31.688 31.688 33.390 -1.702 RESID 74 (V): H 7.921 7.921 8.404 -0.483 RESID 75 (W): N 127.148 127.148 127.189 -0.041 RESID 75 (W): HA 4.999 4.999 5.133 -0.134 RESID 75 (W): C 172.241 172.241 175.429 -3.188 RESID 75 (W): CA 52.870 52.870 54.840 -1.970 RESID 75 (W): CB 30.682 30.682 32.770 -2.088 RESID 75 (W): H 9.143 9.143 8.489 0.654 RESID 76 (R): N 121.619 121.619 121.025 0.594 RESID 76 (R): HA 4.750 4.750 4.770 -0.020 RESID 76 (R): CA 53.132 53.132 55.245 -2.113 RESID 76 (R): CB 29.524 29.524 31.640 -2.115 RESID 76 (R): H 8.860 8.860 9.426 -0.566 RESID 77 (G): N 110.567 110.567 109.278 1.289 RESID 77 (G): C 168.772 168.772 172.636 -3.864 RESID 77 (G): CA 43.608 43.608 44.843 -1.235 RESID 77 (G): H 8.122 8.122 8.229 -0.107 RESID 78 (Y): N 116.722 116.722 117.412 -0.690 RESID 78 (Y): HA 5.562 5.562 5.241 0.321 RESID 78 (Y): CA 53.865 53.865 57.110 -3.245 RESID 78 (Y): CB 39.626 39.626 42.986 -3.360 RESID 78 (Y): H 8.867 8.867 9.035 -0.168 RESID 79 (L): N 120.628 120.628 119.544 1.084 RESID 79 (L): HA 5.577 5.577 5.425 0.152 RESID 79 (L): C 174.574 174.574 176.265 -1.691 RESID 79 (L): CA 50.530 50.530 53.705 -3.175 RESID 79 (L): CB 42.181 42.181 45.996 -3.815 RESID 79 (L): H 8.853 8.853 8.757 0.096 RESID 80 (T): N 116.583 116.583 113.376 3.207 RESID 80 (T): HA 5.573 5.573 4.836 0.737 RESID 80 (T): C 169.369 169.369 173.766 -4.397 RESID 80 (T): CA 56.194 56.194 60.420 -4.226 RESID 80 (T): CB 68.561 68.561 70.136 -1.575 RESID 80 (T): H 9.725 9.725 8.249 1.476 RESID 81 (T): N 113.045 113.045 114.158 -1.113 RESID 81 (T): HA 4.479 4.479 4.878 -0.399 RESID 81 (T): C 173.143 173.143 174.095 -0.952 RESID 81 (T): CA 58.641 58.641 61.127 -2.486 RESID 81 (T): CB 67.617 67.617 69.869 -2.252 RESID 81 (T): H 7.320 7.320 8.653 -1.333 RESID 82 (D): N 125.143 125.143 121.426 3.717 RESID 82 (D): HA 4.443 4.443 5.031 -0.588 RESID 82 (D): CA 51.987 51.987 53.584 -1.597 RESID 82 (D): CB 39.157 39.157 43.888 -4.731 RESID 82 (D): H 8.314 8.314 7.703 0.611 RESID 83 (K): N 119.224 119.224 122.311 -3.087 RESID 83 (K): HA 3.693 3.693 3.661 0.032 RESID 83 (K): C 174.124 174.124 176.472 -2.348 RESID 83 (K): CA 52.998 52.998 57.600 -4.602 RESID 83 (K): CB 30.318 30.318 32.473 -2.155 RESID 83 (K): H 7.810 7.810 8.667 -0.857 RESID 84 (E): N 119.676 119.676 119.989 -0.313 RESID 84 (E): HA 4.130 4.130 4.300 -0.170 RESID 84 (E): C 173.418 173.418 175.461 -2.043 RESID 84 (E): CA 54.334 54.334 56.447 -2.113 RESID 84 (E): CB 27.270 27.270 27.724 -0.454 RESID 84 (E): H 8.167 8.167 8.446 -0.279 RESID 85 (V): N 118.088 118.088 120.499 -2.411 RESID 85 (V): HA 4.362 4.362 4.462 -0.100 RESID 85 (V): CA 56.822 56.822 58.454 -1.632 RESID 85 (V): CB 30.761 30.761 34.093 -3.332 RESID 85 (V): H 6.917 6.917 7.505 -0.588 RESID 87 (G): N 107.536 107.536 109.195 -1.659 RESID 87 (G): C 172.179 172.179 175.251 -3.072 RESID 87 (G): CA 43.267 43.267 45.312 -2.045 RESID 87 (G): H 8.391 8.391 8.305 0.086 RESID 88 (L): N 118.801 118.801 118.810 -0.009 RESID 88 (L): HA 4.438 4.438 4.222 0.216 RESID 88 (L): CA 52.462 52.462 56.149 -3.687 RESID 88 (L): CB 40.821 40.821 42.239 -1.418 RESID 88 (L): H 7.177 7.177 7.333 -0.156 RESID 89 (V): N 121.225 121.225 121.804 -0.579 RESID 89 (V): HA 4.329 4.329 4.310 0.019 RESID 89 (V): CA 58.514 58.514 61.252 -2.738 RESID 89 (V): CB 31.884 31.884 34.727 -2.843 RESID 89 (V): H 8.753 8.753 8.426 0.327 RESID 90 (L): N 129.266 129.266 127.033 2.233 RESID 90 (L): HA 4.055 4.055 4.459 -0.404 RESID 90 (L): C 171.746 171.746 176.829 -5.083 RESID 90 (L): CA 53.465 53.465 55.574 -2.109 RESID 90 (L): CB 40.119 40.119 42.687 -2.568 RESID 90 (L): H 8.620 8.620 8.407 0.213 RESID 91 (M): N 126.101 126.101 124.735 1.366 RESID 91 (M): HA 4.816 4.816 4.336 0.480 RESID 91 (M): CA 50.407 50.407 56.272 -5.865 RESID 91 (M): CB 28.765 28.765 32.680 -3.915 RESID 91 (M): H 8.290 8.290 8.268 0.022 RESID 92 (Q): N 122.413 122.413 117.517 4.896 RESID 92 (Q): HA 3.929 3.929 4.407 -0.478 RESID 92 (Q): C 172.421 172.421 174.609 -2.188 RESID 92 (Q): CA 55.740 55.740 56.336 -0.596 RESID 92 (Q): CB 26.456 26.456 31.075 -4.619 RESID 92 (Q): H 8.730 8.730 8.342 0.388 RESID 93 (D): N 112.856 112.856 117.303 -4.447 RESID 93 (D): HA 4.479 4.479 4.532 -0.053 RESID 93 (D): CA 51.111 51.111 53.914 -2.803 RESID 93 (D): CB 38.499 38.499 40.620 -2.121 RESID 93 (D): H 8.557 8.557 8.262 0.295 RESID 94 (L): N 117.181 117.181 121.601 -4.420 RESID 94 (L): HA 5.355 5.355 4.978 0.377 RESID 94 (L): CA 49.765 49.765 53.863 -4.098 RESID 94 (L): CB 44.663 44.663 46.060 -1.397 RESID 94 (L): H 7.141 7.141 7.481 -0.340 RESID 95 (A): N 117.634 117.634 124.011 -6.377 RESID 95 (A): HA 4.536 4.536 4.574 -0.038 RESID 95 (A): C 171.930 171.930 175.103 -3.173 RESID 95 (A): CA 48.787 48.787 51.590 -2.804 RESID 95 (A): CB 20.585 20.585 21.704 -1.119 RESID 95 (A): H 8.338 8.338 9.000 -0.662 RESID 96 (F): N 117.026 117.026 123.697 -6.671 RESID 96 (F): HA 5.582 5.582 5.241 0.341 RESID 96 (F): C 172.303 172.303 174.511 -2.208 RESID 96 (F): CA 54.620 54.620 54.176 0.444 RESID 96 (F): CB 39.480 39.480 39.501 -0.021 RESID 96 (F): H 9.148 9.148 8.371 0.777 RESID 97 (L): N 125.544 125.544 127.343 -1.799 RESID 97 (L): HA 5.507 5.507 4.625 0.882 RESID 97 (L): C 172.103 172.103 174.651 -2.548 RESID 97 (L): CA 50.340 50.340 53.988 -3.648 RESID 97 (L): CB 44.055 44.055 43.917 0.138 RESID 97 (L): H 9.727 9.727 8.107 1.620 RESID 98 (S): N 119.966 119.966 120.327 -0.361 RESID 98 (S): HA 5.017 5.017 4.449 0.568 RESID 98 (S): CA 54.697 54.697 55.982 -1.285 RESID 98 (S): CB 63.504 63.504 65.606 -2.102 RESID 98 (S): H 9.377 9.377 8.283 1.094 RESID 99 (G): N 106.873 106.873 108.118 -1.245 RESID 99 (G): CA 42.725 42.725 45.484 -2.759 RESID 99 (G): H 8.611 8.611 8.333 0.278 RESID 100 (F): N 113.203 113.203 118.839 -5.636 RESID 100 (F): HA 4.573 4.573 4.682 -0.109 RESID 100 (F): CA 49.925 49.925 54.065 -4.140 RESID 100 (F): CB 34.871 34.871 37.543 -2.672 RESID 100 (F): H 6.247 6.247 6.761 -0.514 RESID 101 (P): HA 4.668 4.668 4.724 -0.056 RESID 101 (P): CA 60.482 60.482 61.414 -0.933 RESID 101 (P): CB 29.545 29.545 31.392 -1.847 RESID 102 (P): HA 4.800 4.800 4.592 0.208 RESID 102 (P): C 173.889 173.889 177.576 -3.687 RESID 102 (P): CA 61.121 61.121 64.417 -3.296 RESID 102 (P): CB 28.396 28.396 31.914 -3.518 RESID 103 (T): N 107.723 107.723 116.703 -8.980 RESID 103 (T): HA 4.032 4.032 4.206 -0.174 RESID 103 (T): CA 59.347 59.347 61.651 -2.304 RESID 103 (T): CB 65.694 65.694 67.018 -1.324 RESID 103 (T): H 7.083 7.083 8.002 -0.919 RESID 104 (F): N 120.962 120.962 119.619 1.343 RESID 104 (F): HA 4.450 4.450 4.961 -0.511 RESID 104 (F): CA 55.302 55.302 56.805 -1.503 RESID 104 (F): CB 36.013 36.013 42.359 -6.346 RESID 104 (F): H 7.658 7.658 7.857 -0.199 RESID 105 (K): N 121.498 121.498 119.587 1.911 RESID 105 (K): HA 4.469 4.469 4.550 -0.081 RESID 105 (K): C 172.995 172.995 175.820 -2.825 RESID 105 (K): CA 53.096 53.096 55.933 -2.837 RESID 105 (K): CB 32.327 32.327 34.384 -2.057 RESID 105 (K): H 8.578 8.578 9.711 -1.133 RESID 106 (E): N 116.935 116.935 120.944 -4.009 RESID 106 (E): HA 4.870 4.870 4.498 0.372 RESID 106 (E): CA 51.743 51.743 54.809 -3.066 RESID 106 (E): CB 30.364 30.364 33.211 -2.847 RESID 106 (E): H 7.630 7.630 7.826 -0.196 RESID 107 (T): N 119.621 119.621 118.894 0.727 RESID 107 (T): HA 4.079 4.079 3.893 0.186 RESID 107 (T): CA 65.559 65.559 65.106 0.452 RESID 107 (T): CB 64.256 64.256 68.758 -4.502 RESID 107 (T): H 8.999 8.999 8.543 0.456 RESID 108 (N): N 118.158 118.158 118.851 -0.693 RESID 108 (N): HA 4.325 4.325 4.396 -0.071 RESID 108 (N): C 174.526 174.526 177.382 -2.856 RESID 108 (N): CA 53.805 53.805 56.531 -2.726 RESID 108 (N): CB 35.373 35.373 38.571 -3.198 RESID 108 (N): H 8.955 8.955 8.914 0.041 RESID 109 (Q): N 117.945 117.945 119.118 -1.173 RESID 109 (Q): HA 4.061 4.061 4.219 -0.158 RESID 109 (Q): C 175.146 175.146 178.246 -3.100 RESID 109 (Q): CA 55.349 55.349 58.767 -3.418 RESID 109 (Q): CB 26.637 26.637 28.878 -2.241 RESID 109 (Q): H 7.373 7.373 8.037 -0.664 RESID 110 (L): N 117.444 117.444 115.437 2.007 RESID 110 (L): HA 3.638 3.638 4.632 -0.994 RESID 110 (L): C 174.946 174.946 178.565 -3.619 RESID 110 (L): CA 54.047 54.047 56.056 -2.009 RESID 110 (L): CB 39.059 39.059 40.844 -1.785 RESID 110 (L): H 6.911 6.911 7.578 -0.667 RESID 111 (K): N 117.394 117.394 120.952 -3.558 RESID 111 (K): HA 3.486 3.486 3.940 -0.454 RESID 111 (K): CA 57.653 57.653 59.983 -2.330 RESID 111 (K): CB 30.445 30.445 32.078 -1.633 RESID 111 (K): H 8.114 8.114 7.762 0.352 RESID 112 (T): N 107.342 107.342 108.120 -0.778 RESID 112 (T): HA 4.087 4.087 4.518 -0.431 RESID 112 (T): C 172.243 172.243 175.123 -2.880 RESID 112 (T): CA 61.479 61.479 61.999 -0.520 RESID 112 (T): CB 66.694 66.694 69.044 -2.350 RESID 112 (T): H 7.261 7.261 7.847 -0.586 RESID 113 (K): N 118.725 118.725 123.643 -4.918 RESID 113 (K): HA 4.470 4.470 4.502 -0.032 RESID 113 (K): C 173.361 173.361 175.195 -1.834 RESID 113 (K): CA 51.574 51.574 55.901 -4.327 RESID 113 (K): CB 30.634 30.634 32.660 -2.026 RESID 113 (K): H 7.190 7.190 7.723 -0.533 RESID 114 (L): N 119.469 119.469 119.840 -0.371 RESID 114 (L): HA 4.140 4.140 4.692 -0.552 RESID 114 (L): CA 50.674 50.674 51.806 -1.132 RESID 114 (L): CB 39.043 39.043 42.385 -3.342 RESID 114 (L): H 7.116 7.116 7.736 -0.620 RESID 115 (P): HA 4.572 4.572 4.521 0.051 RESID 115 (P): C 175.325 175.325 178.040 -2.715 RESID 115 (P): CA 60.048 60.048 62.135 -2.087 RESID 115 (P): CB 29.583 29.583 32.851 -3.268 RESID 116 (E): N 125.753 125.753 122.127 3.626 RESID 116 (E): HA 4.115 4.115 3.838 0.277 RESID 116 (E): CA 56.958 56.958 60.166 -3.208 RESID 116 (E): CB 26.981 26.981 29.280 -2.299 RESID 116 (E): H 9.130 9.130 9.051 0.079 RESID 117 (N): N 115.318 115.318 115.416 -0.098 RESID 117 (N): HA 4.375 4.375 4.418 -0.043 RESID 117 (N): C 172.675 172.675 176.165 -3.490 RESID 117 (N): CA 52.663 52.663 54.582 -1.919 RESID 117 (N): CB 34.637 34.637 38.056 -3.418 RESID 117 (N): H 8.767 8.767 8.300 0.467 RESID 118 (L): N 117.316 117.316 117.091 0.225 RESID 118 (L): HA 4.347 4.347 4.656 -0.309 RESID 118 (L): CA 53.577 53.577 54.287 -0.710 RESID 118 (L): CB 41.273 41.273 41.610 -0.337 RESID 118 (L): H 7.445 7.445 7.862 -0.417 RESID 119 (S): N 113.505 113.505 112.576 0.929 RESID 119 (S): HA 3.871 3.871 4.635 -0.764 RESID 119 (S): C 172.947 172.947 175.344 -2.397 RESID 119 (S): CA 58.516 58.516 58.454 0.062 RESID 119 (S): CB 60.179 60.179 64.661 -4.482 RESID 119 (S): H 8.545 8.545 7.973 0.572 RESID 120 (S): N 111.486 111.486 118.926 -7.440 RESID 120 (S): HA 4.345 4.345 4.323 0.022 RESID 120 (S): CA 57.020 57.020 61.532 -4.512 RESID 120 (S): CB 60.870 60.870 63.523 -2.653 RESID 120 (S): H 7.889 7.889 7.804 0.085 RESID 121 (K): N 118.294 118.294 119.196 -0.902 RESID 121 (K): HA 4.615 4.615 4.567 0.048 RESID 121 (K): C 173.510 173.510 174.210 -0.700 RESID 121 (K): CA 54.200 54.200 55.560 -1.360 RESID 121 (K): CB 33.891 33.891 31.698 2.193 RESID 121 (K): H 7.632 7.632 8.228 -0.596 RESID 122 (V): N 110.300 110.300 114.646 -4.346 RESID 122 (V): HA 5.213 5.213 4.678 0.535 RESID 122 (V): CA 55.452 55.452 58.975 -3.523 RESID 122 (V): CB 33.601 33.601 35.052 -1.451 RESID 122 (V): H 7.308 7.308 7.689 -0.381 RESID 123 (K): N 119.285 119.285 117.322 1.963 RESID 123 (K): HA 4.556 4.556 4.532 0.024 RESID 123 (K): C 173.165 173.165 173.821 -0.656 RESID 123 (K): CA 51.695 51.695 55.680 -3.985 RESID 123 (K): CB 32.894 32.894 34.420 -1.526 RESID 123 (K): H 8.740 8.740 8.045 0.695 RESID 124 (L): N 126.921 126.921 125.796 1.125 RESID 124 (L): HA 4.127 4.127 4.749 -0.622 RESID 124 (L): C 172.462 172.462 175.833 -3.371 RESID 124 (L): CA 52.549 52.549 54.168 -1.619 RESID 124 (L): CB 39.328 39.328 42.529 -3.201 RESID 124 (L): H 9.050 9.050 8.689 0.361 RESID 125 (L): N 126.099 126.099 122.794 3.305 RESID 125 (L): HA 4.317 4.317 4.785 -0.468 RESID 125 (L): C 173.981 173.981 176.214 -2.233 RESID 125 (L): CA 53.464 53.464 54.044 -0.580 RESID 125 (L): CB 39.649 39.649 42.487 -2.838 RESID 125 (L): H 8.681 8.681 8.298 0.383 RESID 126 (Q): N 113.030 113.030 118.512 -5.482 RESID 126 (Q): HA 4.371 4.371 4.559 -0.188 RESID 126 (Q): CA 52.134 52.134 54.924 -2.790 RESID 126 (Q): CB 31.027 31.027 33.471 -2.443 RESID 126 (Q): H 7.044 7.044 7.891 -0.847 RESID 127 (L): N 126.206 126.206 123.281 2.925 RESID 127 (L): HA 4.475 4.475 4.218 0.257 RESID 127 (L): CA 52.003 52.003 53.707 -1.704 RESID 127 (L): CB 42.676 42.676 43.142 -0.466 RESID 127 (L): H 8.423 8.423 8.364 0.059 RESID 128 (Y): N 127.886 127.886 117.401 10.485 RESID 128 (Y): HA 4.921 4.921 4.714 0.207 RESID 128 (Y): CA 54.184 54.184 55.563 -1.379 RESID 128 (Y): CB 34.272 34.272 37.169 -2.897 RESID 128 (Y): H 9.060 9.060 7.254 1.806 RESID 129 (S): N 120.191 120.191 120.602 -0.411 RESID 129 (S): HA 4.039 4.039 4.323 -0.284 RESID 129 (S): CA 52.327 52.327 58.462 -6.135 RESID 129 (S): CB 60.236 60.236 62.222 -1.986 RESID 129 (S): H 8.673 8.673 9.109 -0.436 RESID 130 (E): N 121.619 121.619 123.047 -1.428 RESID 130 (E): HA 4.197 4.197 3.961 0.236 RESID 130 (E): C 174.506 174.506 175.524 -1.018 RESID 130 (E): CA 56.326 56.326 57.708 -1.382 RESID 130 (E): CB 26.352 26.352 29.149 -2.797 RESID 130 (E): H 9.215 9.215 8.747 0.468 RESID 131 (A): N 119.654 119.654 122.474 -2.820 RESID 131 (A): HA 4.445 4.445 4.231 0.214 RESID 131 (A): C 173.627 173.627 177.063 -3.436 RESID 131 (A): CA 48.899 48.899 52.604 -3.705 RESID 131 (A): CB 17.914 17.914 19.512 -1.598 RESID 131 (A): H 7.482 7.482 7.663 -0.181 RESID 132 (S): N 112.146 112.146 114.170 -2.024 RESID 132 (S): HA 3.798 3.798 4.265 -0.467 RESID 132 (S): C 170.185 170.185 172.221 -2.036 RESID 132 (S): CA 56.274 56.274 57.990 -1.716 RESID 132 (S): CB 58.940 58.940 63.609 -4.669 RESID 132 (S): H 7.971 7.971 8.222 -0.251 RESID 133 (V): N 113.757 113.757 120.672 -6.915 RESID 133 (V): HA 5.276 5.276 4.567 0.709 RESID 133 (V): C 171.163 171.163 175.069 -3.906 RESID 133 (V): CA 56.800 56.800 60.533 -3.733 RESID 133 (V): CB 34.311 34.311 32.690 1.621 RESID 133 (V): H 7.553 7.553 7.657 -0.104 RESID 134 (A): N 125.522 125.522 129.861 -4.339 RESID 134 (A): HA 5.484 5.484 4.585 0.899 RESID 134 (A): CA 47.415 47.415 51.980 -4.565 RESID 134 (A): CB 20.194 20.194 20.026 0.168 RESID 134 (A): H 9.717 9.717 9.173 0.544 RESID 135 (L): N 124.257 124.257 127.337 -3.080 RESID 135 (L): HA 4.671 4.671 4.635 0.036 RESID 135 (L): CA 63.200 63.200 54.203 8.997 RESID 135 (L): CB 42.726 42.726 41.838 0.888 RESID 135 (L): H 8.939 8.939 8.475 0.464 RESID 136 (L): N 125.422 125.422 127.342 -1.920 RESID 136 (L): HA 4.979 4.979 4.680 0.299 RESID 136 (L): C 171.568 171.568 175.220 -3.652 RESID 136 (L): CA 49.953 49.953 54.450 -4.497 RESID 136 (L): CB 42.798 42.798 43.745 -0.947 RESID 136 (L): H 9.236 9.236 8.766 0.470 RESID 137 (K): N 120.142 120.142 125.244 -5.102 RESID 137 (K): HA 5.012 5.012 4.666 0.346 RESID 137 (K): CA 51.398 51.398 54.480 -3.082 RESID 137 (K): CB 33.145 33.145 33.442 -0.297 RESID 137 (K): H 8.807 8.807 7.748 1.059 RESID 138 (L): N 128.557 128.557 124.155 4.402 RESID 138 (L): HA 4.273 4.273 4.410 -0.137 RESID 138 (L): C 173.512 173.512 176.184 -2.672 RESID 138 (L): CA 52.289 52.289 54.689 -2.400 RESID 138 (L): CB 39.208 39.208 42.156 -2.948 RESID 138 (L): H 8.717 8.717 8.340 0.377 RESID 139 (N): N 122.417 122.417 116.120 6.297 RESID 139 (N): HA 4.332 4.332 4.672 -0.340 RESID 139 (N): C 173.325 173.325 174.700 -1.375 RESID 139 (N): CA 52.778 52.778 52.740 0.038 RESID 139 (N): CB 34.957 34.957 39.832 -4.875 RESID 139 (N): H 8.156 8.156 8.699 -0.543 RESID 140 (N): N 117.053 117.053 119.722 -2.669 RESID 140 (N): HA 5.035 5.035 5.107 -0.072 RESID 140 (N): CA 47.711 47.711 49.898 -2.187 RESID 140 (N): CB 37.855 37.855 39.531 -1.675 RESID 140 (N): H 9.065 9.065 7.751 1.314 RESID 141 (P): HA 4.204 4.204 4.218 -0.014 RESID 141 (P): CA 62.720 62.720 63.762 -1.042 RESID 141 (P): CB 28.283 28.283 31.897 -3.614 RESID 142 (K): N 116.432 116.432 120.873 -4.441 RESID 142 (K): HA 4.207 4.207 4.270 -0.063 RESID 142 (K): C 175.296 175.296 176.366 -1.070 RESID 142 (K): CA 55.710 55.710 56.572 -0.862 RESID 142 (K): CB 29.504 29.504 32.587 -3.083 RESID 142 (K): H 8.096 8.096 7.667 0.429 RESID 143 (D): N 118.624 118.624 122.004 -3.380 RESID 143 (D): HA 4.578 4.578 4.310 0.268 RESID 143 (D): CA 53.559 53.559 55.970 -2.411 RESID 143 (D): CB 38.271 38.271 39.652 -1.381 RESID 143 (D): H 8.263 8.263 8.888 -0.625 RESID 144 (F): N 120.181 120.181 119.032 1.149 RESID 144 (F): HA 3.794 3.794 4.064 -0.270 RESID 144 (F): CA 60.081 60.081 61.623 -1.542 RESID 144 (F): CB 36.538 36.538 39.371 -2.833 RESID 144 (F): H 7.802 7.802 8.250 -0.448 RESID 145 (Q): N 116.568 116.568 116.753 -0.185 RESID 145 (Q): HA 3.996 3.996 4.041 -0.045 RESID 145 (Q): C 175.416 175.416 177.965 -2.549 RESID 145 (Q): CA 56.261 56.261 58.915 -2.654 RESID 145 (Q): CB 25.574 25.574 27.874 -2.300 RESID 145 (Q): H 8.160 8.160 8.642 -0.482 RESID 146 (E): N 118.425 118.425 118.533 -0.108 RESID 146 (E): HA 4.079 4.079 4.302 -0.223 RESID 146 (E): C 176.044 176.044 177.383 -1.339 RESID 146 (E): CA 55.748 55.748 56.638 -0.890 RESID 146 (E): CB 27.020 27.020 29.331 -2.311 RESID 146 (E): H 7.687 7.687 8.041 -0.354 RESID 147 (L): N 119.274 119.274 119.913 -0.639 RESID 147 (L): HA 3.974 3.974 4.080 -0.106 RESID 147 (L): CA 54.492 54.492 56.891 -2.399 RESID 147 (L): CB 39.483 39.483 41.938 -2.455 RESID 147 (L): H 7.906 7.906 7.400 0.506 RESID 148 (N): N 115.796 115.796 117.853 -2.057 RESID 148 (N): HA 4.416 4.416 4.375 0.041 RESID 148 (N): CA 51.937 51.937 55.258 -3.321 RESID 148 (N): CB 37.015 37.015 39.077 -2.062 RESID 148 (N): H 7.831 7.831 8.296 -0.465 RESID 149 (K): N 118.676 118.676 118.163 0.513 RESID 149 (K): HA 4.213 4.213 4.404 -0.191 RESID 149 (K): CA 54.505 54.505 55.074 -0.569 RESID 149 (K): CB 30.369 30.369 31.127 -0.758 RESID 149 (K): H 7.563 7.563 7.637 -0.074 RESID 150 (Q): N 119.042 119.042 117.830 1.212 RESID 150 (Q): HA 4.244 4.244 4.092 0.152 RESID 150 (Q): CA 53.800 53.800 57.179 -3.379 RESID 150 (Q): CB 26.378 26.378 28.646 -2.268 RESID 150 (Q): H 7.916 7.916 7.881 0.035 RESID 151 (T): N 113.584 113.584 111.946 1.638 RESID 151 (T): HA 4.249 4.249 4.461 -0.212 RESID 151 (T): CA 60.157 60.157 60.138 0.019 RESID 151 (T): CB 66.718 66.718 69.956 -3.238 RESID 151 (T): H 8.035 8.035 7.208 0.827 RESID 152 (K): N 121.773 121.773 120.844 0.929 RESID 152 (K): HA 4.262 4.262 4.280 -0.018 RESID 152 (K): C 174.612 174.612 176.242 -1.630 RESID 152 (K): CA 54.295 54.295 57.253 -2.958 RESID 152 (K): CB 30.028 30.028 32.251 -2.223 RESID 152 (K): H 8.072 8.072 8.570 -0.498 RESID 153 (K): N 119.573 119.573 118.433 1.140 RESID 153 (K): HA 4.217 4.217 4.538 -0.321 RESID 153 (K): C 173.729 173.729 175.165 -1.436 RESID 153 (K): CA 54.498 54.498 56.571 -2.073 RESID 153 (K): CB 29.906 29.906 32.004 -2.098 RESID 153 (K): H 8.035 8.035 7.409 0.626 RESID 154 (N): N 116.954 116.954 119.793 -2.839 RESID 154 (N): HA 4.769 4.769 4.712 0.057 RESID 154 (N): CA 51.500 51.500 53.900 -2.400 RESID 154 (N): CB 36.417 36.417 40.088 -3.671 RESID 154 (N): H 8.115 8.115 8.652 -0.537 RESID 155 (M): N 121.588 121.588 123.085 -1.497 RESID 155 (M): HA 4.728 4.728 4.628 0.100 RESID 155 (M): C 171.622 171.622 174.710 -3.088 RESID 155 (M): CA 52.041 52.041 55.875 -3.834 RESID 155 (M): CB 31.515 31.515 33.294 -1.779 RESID 155 (M): H 8.247 8.247 8.172 0.075 RESID 156 (T): N 112.525 112.525 116.717 -4.192 RESID 156 (T): HA 5.246 5.246 5.141 0.105 RESID 156 (T): C 171.869 171.869 173.211 -1.342 RESID 156 (T): CA 57.090 57.090 60.422 -3.332 RESID 156 (T): CB 70.166 70.166 72.097 -1.931 RESID 156 (T): H 7.868 7.868 8.269 -0.401 RESID 157 (I): N 118.302 118.302 119.384 -1.082 RESID 157 (I): HA 4.239 4.239 4.539 -0.300 RESID 157 (I): C 172.628 172.628 175.146 -2.518 RESID 157 (I): CA 59.052 59.052 60.921 -1.869 RESID 157 (I): CB 39.243 39.243 42.002 -2.759 RESID 157 (I): H 8.386 8.386 8.793 -0.407 RESID 158 (D): N 128.218 128.218 126.241 1.977 RESID 158 (D): HA 4.337 4.337 4.311 0.026 RESID 158 (D): C 173.321 173.321 176.537 -3.216 RESID 158 (D): CA 52.762 52.762 55.590 -2.828 RESID 158 (D): CB 37.115 37.115 40.432 -3.317 RESID 158 (D): H 9.300 9.300 9.148 0.152 RESID 159 (G): N 102.560 102.560 102.281 0.279 RESID 159 (G): CA 42.883 42.883 44.905 -2.022 RESID 159 (G): H 8.469 8.469 8.085 0.384 RESID 160 (K): N 121.770 121.770 122.260 -0.490 RESID 160 (K): HA 4.566 4.566 4.663 -0.097 RESID 160 (K): C 172.868 172.868 175.720 -2.852 RESID 160 (K): CA 52.688 52.688 54.346 -1.658 RESID 160 (K): CB 30.130 30.130 34.184 -4.054 RESID 160 (K): H 8.034 8.034 8.101 -0.067 RESID 161 (E): N 123.150 123.150 123.609 -0.459 RESID 161 (E): HA 4.266 4.266 4.615 -0.349 RESID 161 (E): C 173.610 173.610 176.313 -2.703 RESID 161 (E): CA 54.388 54.388 57.660 -3.272 RESID 161 (E): CB 28.018 28.018 30.386 -2.368 RESID 161 (E): H 8.551 8.551 8.656 -0.105 RESID 162 (L): N 123.255 123.255 118.063 5.192 RESID 162 (L): HA 4.939 4.939 4.764 0.175 RESID 162 (L): C 173.609 173.609 174.920 -1.311 RESID 162 (L): CA 50.918 50.918 53.671 -2.753 RESID 162 (L): CB 41.030 41.030 45.250 -4.220 RESID 162 (L): H 8.332 8.332 8.027 0.305 RESID 163 (T): N 115.587 115.587 113.521 2.066 RESID 163 (T): HA 4.536 4.536 4.726 -0.190 RESID 163 (T): C 170.428 170.428 173.288 -2.860 RESID 163 (T): CA 59.334 59.334 61.594 -2.260 RESID 163 (T): CB 68.883 68.883 71.918 -3.035 RESID 163 (T): H 8.541 8.541 7.987 0.554 RESID 164 (I): N 127.058 127.058 125.682 1.376 RESID 164 (I): HA 5.164 5.164 4.306 0.858 RESID 164 (I): CA 56.814 56.814 60.095 -3.281 RESID 164 (I): CB 37.130 37.130 39.922 -2.792 RESID 164 (I): H 8.871 8.871 8.779 0.092 RESID 165 (S): N 122.727 122.727 120.623 2.104 RESID 165 (S): HA 5.305 5.305 5.066 0.239 RESID 165 (S): CA 53.505 53.505 55.851 -2.346 RESID 165 (S): CB 61.937 61.937 65.030 -3.093 RESID 165 (S): H 9.327 9.327 8.744 0.583 RESID 166 (P): HA 4.320 4.320 4.344 -0.024 RESID 166 (P): C 170.973 170.973 175.051 -4.078 RESID 166 (P): CA 60.363 60.363 62.404 -2.041 RESID 166 (P): CB 29.866 29.866 32.500 -2.634 RESID 167 (A): N 120.909 120.909 120.811 0.098 RESID 167 (A): HA 4.809 4.809 3.936 0.873 RESID 167 (A): CA 47.629 47.629 50.354 -2.725 RESID 167 (A): CB 20.021 20.021 21.086 -1.065 RESID 167 (A): H 8.258 8.258 7.668 0.590 RESID 168 (Y): N 117.928 117.928 120.067 -2.139 RESID 168 (Y): HA 5.123 5.123 5.287 -0.164 RESID 168 (Y): C 171.450 171.450 173.964 -2.514 RESID 168 (Y): CA 53.412 53.412 55.796 -2.384 RESID 168 (Y): CB 40.023 40.023 41.855 -1.832 RESID 168 (Y): H 8.300 8.300 7.713 0.587 RESID 169 (L): N 123.466 123.466 122.588 0.878 RESID 169 (L): HA 5.030 5.030 4.956 0.074 RESID 169 (L): C 172.024 172.024 174.938 -2.914 RESID 169 (L): CA 51.286 51.286 53.837 -2.551 RESID 169 (L): CB 42.944 42.944 44.776 -1.832 RESID 169 (L): H 9.295 9.295 8.619 0.676 RESID 170 (L): N 126.697 126.697 126.234 0.463 RESID 170 (L): HA 4.618 4.618 4.573 0.045 RESID 170 (L): CA 50.887 50.887 54.384 -3.497 RESID 170 (L): CB 42.678 42.678 44.399 -1.721 RESID 170 (L): H 8.660 8.660 8.889 -0.229 RESID 171 (W): N 124.921 124.921 122.459 2.462 RESID 171 (W): HA 5.088 5.088 5.270 -0.182 RESID 171 (W): C 172.381 172.381 175.872 -3.491 RESID 171 (W): CA 54.029 54.029 53.690 0.340 RESID 171 (W): CB 28.203 28.203 30.731 -2.528 RESID 171 (W): H 8.373 8.373 7.850 0.523 N HA C CA CB H RESID 6 (L): -3.329 -0.077 -3.275 -2.491 -2.735 -0.003 RESID 7 (V): 1.179 0.602 -1.777 -3.478 -2.015 0.970 RESID 8 (L): 1.308 0.773 -3.027 -2.229 -4.023 1.172 RESID 9 (D): 3.595 0.181 ----- -3.605 2.282 -0.467 RESID 10 (P): ----- 0.802 -3.207 -2.279 -0.162 ----- RESID 11 (A): -3.009 -0.372 0.099 -2.120 -1.937 -0.557 RESID 12 (L): -2.735 -0.084 ----- -2.881 -3.999 0.470 RESID 13 (P): ----- -0.214 ----- -1.459 -2.759 ----- RESID 14 (A): 1.940 -0.144 -2.961 -2.282 -2.055 0.154 RESID 15 (N): -3.507 -0.259 -2.132 -2.289 -4.005 -0.412 RESID 16 (I): -1.802 -0.167 ----- -2.257 -5.646 -0.086 RESID 17 (T): 5.664 0.154 -2.431 -2.565 -2.442 0.723 RESID 18 (L): -0.164 -0.156 -0.811 -1.379 -2.285 0.187 RESID 19 (K): -1.204 -0.147 ----- -2.309 -2.825 0.449 RESID 20 (D): -1.947 -0.122 -2.711 -1.064 -1.351 -0.336 RESID 21 (L): -1.974 0.073 ----- -2.971 -1.795 -0.110 RESID 23 (S): -3.600 -0.106 ----- -2.562 -2.836 -0.002 RESID 24 (L): 2.558 -0.233 ----- -2.069 -2.511 -0.299 RESID 25 (Y): -1.781 -0.273 ----- -3.168 -1.307 -0.194 RESID 26 (P): ----- 0.314 -1.632 -2.601 -2.846 ----- RESID 27 (S): -0.916 0.117 ----- -2.690 -2.977 0.290 RESID 28 (F): 3.915 -0.173 ----- -4.664 -6.276 0.775 RESID 29 (H): -4.067 -0.075 -3.354 -3.217 -2.627 -0.494 RESID 30 (S): 0.164 0.406 -2.709 -3.987 -2.646 0.623 RESID 31 (A): 2.003 -0.909 ----- -1.357 -3.341 0.301 RESID 32 (S): -0.929 -0.127 -1.425 -2.120 -2.158 0.503 RESID 33 (D): -2.177 -0.200 -2.577 -2.167 -2.626 -0.352 RESID 34 (I): -2.581 0.658 -3.347 -3.497 -2.681 0.410 RESID 35 (F): -3.318 -0.116 ----- -3.170 -2.868 0.171 RESID 36 (N): -2.419 0.845 ----- -5.409 -2.618 -0.082 RESID 37 (V): -2.842 0.076 -2.878 -3.514 -2.242 0.483 RESID 38 (A): 3.325 0.081 ----- -1.895 -3.171 0.823 RESID 39 (K): 0.368 -0.187 ----- -3.429 -1.788 0.064 RESID 40 (P): ----- -0.288 -2.004 -2.456 -3.037 ----- RESID 41 (K): -2.231 -0.339 ----- -0.907 -3.383 0.207 RESID 42 (N): -3.728 -0.115 ----- -1.727 -3.170 0.209 RESID 43 (P): ----- 0.034 -2.891 -1.677 -2.734 ----- RESID 44 (S): -0.820 -0.197 ----- -1.770 -2.526 -0.921 RESID 45 (T): 0.354 0.079 -3.312 -2.781 -2.542 0.826 RESID 46 (N): 0.270 0.540 -1.396 -3.032 -2.415 0.042 RESID 47 (V): -1.902 -0.192 -1.274 -1.696 -3.885 0.339 RESID 48 (S): 2.214 0.376 ----- -1.399 -3.236 0.672 RESID 49 (V): 6.848 0.309 -3.169 -2.390 -5.618 1.202 RESID 50 (V): 4.192 -0.066 -2.686 -2.200 -4.312 0.930 RESID 51 (V): 3.972 -0.002 ----- -3.185 -4.264 0.045 RESID 52 (F): -0.370 -0.122 ----- 1.589 -1.165 -0.547 RESID 53 (D): -2.120 0.083 -2.470 -2.444 -2.985 1.037 RESID 54 (S): 0.567 0.297 ----- -3.191 -0.104 -0.032 RESID 55 (T): 1.457 -0.127 -2.273 -1.922 -3.125 0.637 RESID 56 (K): 3.524 0.015 -2.556 -2.990 -2.333 -0.141 RESID 57 (D): 0.015 -0.204 ----- -1.798 -3.533 0.092 RESID 58 (V): 0.200 0.096 ----- -3.404 -2.971 -0.101 RESID 59 (E): 2.670 0.020 ----- -2.892 -2.786 0.013 RESID 60 (D): 0.234 0.050 ----- -2.104 -2.704 0.207 RESID 61 (A): 3.701 0.209 -1.478 -1.563 -0.381 0.594 RESID 62 (H): 0.278 -0.309 ----- -2.063 -0.624 0.926 RESID 63 (S): -1.023 -0.240 -1.391 -0.712 -2.571 0.225 RESID 64 (G): -1.365 ----- ----- -2.336 ----- -0.144 RESID 65 (L): 2.713 -0.346 ----- -1.293 -2.818 0.108 RESID 66 (L): 8.953 -0.215 ----- -1.603 -0.759 0.193 RESID 67 (K): -0.626 -0.023 ----- -1.701 -0.112 -0.089 RESID 68 (G): -2.235 ----- -3.093 -2.717 ----- -0.372 RESID 69 (N): -2.126 -0.050 -0.910 -2.645 -3.660 0.052 RESID 70 (S): -0.985 -0.332 -2.253 -1.389 -4.676 -0.267 RESID 71 (R): -1.732 -0.011 ----- -1.779 -0.817 -0.199 RESID 72 (Q): 1.778 -0.179 -1.609 -1.961 -3.628 0.047 RESID 73 (T): 5.275 -0.258 -2.821 -0.139 -3.052 -0.004 RESID 74 (V): 6.061 0.679 -2.415 -3.694 -1.702 -0.483 RESID 75 (W): -0.041 -0.134 -3.188 -1.970 -2.088 0.654 RESID 76 (R): 0.594 -0.020 ----- -2.113 -2.115 -0.566 RESID 77 (G): 1.289 ----- -3.864 -1.235 ----- -0.107 RESID 78 (Y): -0.690 0.321 ----- -3.245 -3.360 -0.168 RESID 79 (L): 1.084 0.152 -1.691 -3.175 -3.815 0.096 RESID 80 (T): 3.207 0.737 -4.397 -4.226 -1.575 1.476 RESID 81 (T): -1.113 -0.399 -0.952 -2.486 -2.252 -1.333 RESID 82 (D): 3.717 -0.588 ----- -1.597 -4.731 0.611 RESID 83 (K): -3.087 0.032 -2.348 -4.602 -2.155 -0.857 RESID 84 (E): -0.313 -0.170 -2.043 -2.113 -0.454 -0.279 RESID 85 (V): -2.411 -0.100 ----- -1.632 -3.332 -0.588 RESID 87 (G): -1.659 ----- -3.072 -2.045 ----- 0.086 RESID 88 (L): -0.009 0.216 ----- -3.687 -1.418 -0.156 RESID 89 (V): -0.579 0.019 ----- -2.738 -2.843 0.327 RESID 90 (L): 2.233 -0.404 -5.083 -2.109 -2.568 0.213 RESID 91 (M): 1.366 0.480 ----- -5.865 -3.915 0.022 RESID 92 (Q): 4.896 -0.478 -2.188 -0.596 -4.619 0.388 RESID 93 (D): -4.447 -0.053 ----- -2.803 -2.121 0.295 RESID 94 (L): -4.420 0.377 ----- -4.098 -1.397 -0.340 RESID 95 (A): -6.377 -0.038 -3.173 -2.804 -1.119 -0.662 RESID 96 (F): -6.671 0.341 -2.208 0.444 -0.021 0.777 RESID 97 (L): -1.799 0.882 -2.548 -3.648 0.138 1.620 RESID 98 (S): -0.361 0.568 ----- -1.285 -2.102 1.094 RESID 99 (G): -1.245 ----- ----- -2.759 ----- 0.278 RESID 100 (F): -5.636 -0.109 ----- -4.140 -2.672 -0.514 RESID 101 (P): ----- -0.056 ----- -0.933 -1.847 ----- RESID 102 (P): ----- 0.208 -3.687 -3.296 -3.518 ----- RESID 103 (T): -8.980 -0.174 ----- -2.304 -1.324 -0.919 RESID 104 (F): 1.343 -0.511 ----- -1.503 -6.346 -0.199 RESID 105 (K): 1.911 -0.081 -2.825 -2.837 -2.057 -1.133 RESID 106 (E): -4.009 0.372 ----- -3.066 -2.847 -0.196 RESID 107 (T): 0.727 0.186 ----- 0.452 -4.502 0.456 RESID 108 (N): -0.693 -0.071 -2.856 -2.726 -3.198 0.041 RESID 109 (Q): -1.173 -0.158 -3.100 -3.418 -2.241 -0.664 RESID 110 (L): 2.007 -0.994 -3.619 -2.009 -1.785 -0.667 RESID 111 (K): -3.558 -0.454 ----- -2.330 -1.633 0.352 RESID 112 (T): -0.778 -0.431 -2.880 -0.520 -2.350 -0.586 RESID 113 (K): -4.918 -0.032 -1.834 -4.327 -2.026 -0.533 RESID 114 (L): -0.371 -0.552 ----- -1.132 -3.342 -0.620 RESID 115 (P): ----- 0.051 -2.715 -2.087 -3.268 ----- RESID 116 (E): 3.626 0.277 ----- -3.208 -2.299 0.079 RESID 117 (N): -0.098 -0.043 -3.490 -1.919 -3.418 0.467 RESID 118 (L): 0.225 -0.309 ----- -0.710 -0.337 -0.417 RESID 119 (S): 0.929 -0.764 -2.397 0.062 -4.482 0.572 RESID 120 (S): -7.440 0.022 ----- -4.512 -2.653 0.085 RESID 121 (K): -0.902 0.048 -0.700 -1.360 2.193 -0.596 RESID 122 (V): -4.346 0.535 ----- -3.523 -1.451 -0.381 RESID 123 (K): 1.963 0.024 -0.656 -3.985 -1.526 0.695 RESID 124 (L): 1.125 -0.622 -3.371 -1.619 -3.201 0.361 RESID 125 (L): 3.305 -0.468 -2.233 -0.580 -2.838 0.383 RESID 126 (Q): -5.482 -0.188 ----- -2.790 -2.443 -0.847 RESID 127 (L): 2.925 0.257 ----- -1.704 -0.466 0.059 RESID 128 (Y): 10.485 0.207 ----- -1.379 -2.897 1.806 RESID 129 (S): -0.411 -0.284 ----- -6.135 -1.986 -0.436 RESID 130 (E): -1.428 0.236 -1.018 -1.382 -2.797 0.468 RESID 131 (A): -2.820 0.214 -3.436 -3.705 -1.598 -0.181 RESID 132 (S): -2.024 -0.467 -2.036 -1.716 -4.669 -0.251 RESID 133 (V): -6.915 0.709 -3.906 -3.733 1.621 -0.104 RESID 134 (A): -4.339 0.899 ----- -4.565 0.168 0.544 RESID 135 (L): -3.080 0.036 ----- 8.997 0.888 0.464 RESID 136 (L): -1.920 0.299 -3.652 -4.497 -0.947 0.470 RESID 137 (K): -5.102 0.346 ----- -3.082 -0.297 1.059 RESID 138 (L): 4.402 -0.137 -2.672 -2.400 -2.948 0.377 RESID 139 (N): 6.297 -0.340 -1.375 0.038 -4.875 -0.543 RESID 140 (N): -2.669 -0.072 ----- -2.187 -1.675 1.314 RESID 141 (P): ----- -0.014 ----- -1.042 -3.614 ----- RESID 142 (K): -4.441 -0.063 -1.070 -0.862 -3.083 0.429 RESID 143 (D): -3.380 0.268 ----- -2.411 -1.381 -0.625 RESID 144 (F): 1.149 -0.270 ----- -1.542 -2.833 -0.448 RESID 145 (Q): -0.185 -0.045 -2.549 -2.654 -2.300 -0.482 RESID 146 (E): -0.108 -0.223 -1.339 -0.890 -2.311 -0.354 RESID 147 (L): -0.639 -0.106 ----- -2.399 -2.455 0.506 RESID 148 (N): -2.057 0.041 ----- -3.321 -2.062 -0.465 RESID 149 (K): 0.513 -0.191 ----- -0.569 -0.758 -0.074 RESID 150 (Q): 1.212 0.152 ----- -3.379 -2.268 0.035 RESID 151 (T): 1.638 -0.212 ----- 0.019 -3.238 0.827 RESID 152 (K): 0.929 -0.018 -1.630 -2.958 -2.223 -0.498 RESID 153 (K): 1.140 -0.321 -1.436 -2.073 -2.098 0.626 RESID 154 (N): -2.839 0.057 ----- -2.400 -3.671 -0.537 RESID 155 (M): -1.497 0.100 -3.088 -3.834 -1.779 0.075 RESID 156 (T): -4.192 0.105 -1.342 -3.332 -1.931 -0.401 RESID 157 (I): -1.082 -0.300 -2.518 -1.869 -2.759 -0.407 RESID 158 (D): 1.977 0.026 -3.216 -2.828 -3.317 0.152 RESID 159 (G): 0.279 ----- ----- -2.022 ----- 0.384 RESID 160 (K): -0.490 -0.097 -2.852 -1.658 -4.054 -0.067 RESID 161 (E): -0.459 -0.349 -2.703 -3.272 -2.368 -0.105 RESID 162 (L): 5.192 0.175 -1.311 -2.753 -4.220 0.305 RESID 163 (T): 2.066 -0.190 -2.860 -2.260 -3.035 0.554 RESID 164 (I): 1.376 0.858 ----- -3.281 -2.792 0.092 RESID 165 (S): 2.104 0.239 ----- -2.346 -3.093 0.583 RESID 166 (P): ----- -0.024 -4.078 -2.041 -2.634 ----- RESID 167 (A): 0.098 0.873 ----- -2.725 -1.065 0.590 RESID 168 (Y): -2.139 -0.164 -2.514 -2.384 -1.832 0.587 RESID 169 (L): 0.878 0.074 -2.914 -2.551 -1.832 0.676 RESID 170 (L): 0.463 0.045 ----- -3.497 -1.721 -0.229 RESID 171 (W): 2.462 -0.182 -3.491 0.340 -2.528 0.523 DATA CS_STAT_INFO N RMS: 3.105 ppm Count: 155 Average Difference: 0.271 +/- 3.103 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 159 Average Difference: -0.001 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 2.643 ppm Count: 87 Average Difference: 2.473 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 2.751 ppm Count: 165 Average Difference: 2.315 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 2.812 ppm Count: 159 Average Difference: 2.451 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 155 Average Difference: -0.104 +/- 0.551 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 119.553 -3.882 RESID 5 (M): HA 5.358 5.358 5.408 -0.050 RESID 5 (M): C 171.746 171.746 174.307 -2.561 RESID 5 (M): CA 51.440 51.440 54.325 -2.885 RESID 5 (M): CB 33.375 33.375 35.496 -2.121 RESID 5 (M): H 8.283 8.283 8.007 0.276 RESID 6 (L): N 117.137 117.137 119.434 -2.297 RESID 6 (L): HA 5.142 5.142 4.884 0.258 RESID 6 (L): C 172.261 172.261 175.052 -2.791 RESID 6 (L): CA 50.824 50.824 53.400 -2.575 RESID 6 (L): CB 43.167 43.167 46.933 -3.766 RESID 6 (L): H 8.686 8.686 8.349 0.337 RESID 7 (V): N 120.735 120.735 119.408 1.327 RESID 7 (V): HA 4.865 4.865 4.410 0.455 RESID 7 (V): C 172.221 172.221 174.084 -1.863 RESID 7 (V): CA 58.057 58.057 61.292 -3.235 RESID 7 (V): CB 31.724 31.724 34.896 -3.172 RESID 7 (V): H 9.037 9.037 8.305 0.732 RESID 8 (L): N 127.265 127.265 124.439 2.826 RESID 8 (L): HA 5.023 5.023 4.411 0.612 RESID 8 (L): C 171.788 171.788 174.695 -2.907 RESID 8 (L): CA 51.347 51.347 54.359 -3.012 RESID 8 (L): CB 41.164 41.164 45.791 -4.627 RESID 8 (L): H 9.268 9.268 8.327 0.941 RESID 9 (D): N 121.012 121.012 120.028 0.984 RESID 9 (D): HA 4.909 4.909 4.828 0.081 RESID 9 (D): CA 47.124 47.124 50.518 -3.394 RESID 9 (D): CB 42.409 42.409 41.907 0.502 RESID 9 (D): H 7.994 7.994 7.703 0.291 RESID 10 (P): HA 5.291 5.291 4.679 0.612 RESID 10 (P): C 172.808 172.808 175.429 -2.621 RESID 10 (P): CA 60.590 60.590 62.429 -1.839 RESID 10 (P): CB 32.641 32.641 32.712 -0.071 RESID 11 (A): N 117.635 117.635 121.658 -4.023 RESID 11 (A): HA 4.142 4.142 4.533 -0.391 RESID 11 (A): C 176.261 176.261 176.534 -0.273 RESID 11 (A): CA 49.568 49.568 51.536 -1.968 RESID 11 (A): CB 17.008 17.008 19.186 -2.178 RESID 11 (A): H 7.596 7.596 8.130 -0.534 RESID 12 (L): N 120.438 120.438 123.596 -3.158 RESID 12 (L): HA 4.373 4.373 4.425 -0.052 RESID 12 (L): CA 50.650 50.650 53.609 -2.959 RESID 12 (L): CB 38.144 38.144 40.734 -2.590 RESID 12 (L): H 8.534 8.534 8.377 0.157 RESID 13 (P): HA 4.324 4.324 4.476 -0.152 RESID 13 (P): CA 60.434 60.434 62.260 -1.826 RESID 13 (P): CB 29.851 29.851 32.425 -2.574 RESID 14 (A): N 123.184 123.184 121.590 1.594 RESID 14 (A): HA 4.020 4.020 4.216 -0.196 RESID 14 (A): C 174.793 174.793 177.040 -2.247 RESID 14 (A): CA 51.423 51.423 53.007 -1.584 RESID 14 (A): CB 16.195 16.195 17.259 -1.064 RESID 14 (A): H 8.455 8.455 8.464 -0.009 RESID 15 (N): N 111.259 111.259 117.207 -5.948 RESID 15 (N): HA 4.521 4.521 4.779 -0.258 RESID 15 (N): C 172.375 172.375 173.816 -1.441 RESID 15 (N): CA 50.473 50.473 53.249 -2.776 RESID 15 (N): CB 34.851 34.851 39.690 -4.839 RESID 15 (N): H 8.012 8.012 7.951 0.061 RESID 16 (I): N 121.194 121.194 121.104 0.090 RESID 16 (I): HA 4.212 4.212 4.581 -0.369 RESID 16 (I): CA 57.399 57.399 59.620 -2.221 RESID 16 (I): CB 34.110 34.110 40.982 -6.872 RESID 16 (I): H 7.367 7.367 7.687 -0.320 RESID 17 (T): N 117.674 117.674 113.754 3.920 RESID 17 (T): HA 4.710 4.710 4.648 0.062 RESID 17 (T): C 173.078 173.078 175.657 -2.579 RESID 17 (T): CA 57.222 57.222 60.033 -2.811 RESID 17 (T): CB 69.717 69.717 71.379 -1.662 RESID 17 (T): H 8.577 8.577 7.859 0.718 RESID 18 (L): N 121.057 121.057 122.851 -1.794 RESID 18 (L): HA 3.908 3.908 4.111 -0.203 RESID 18 (L): C 176.674 176.674 178.572 -1.898 RESID 18 (L): CA 55.664 55.664 57.840 -2.176 RESID 18 (L): CB 39.586 39.586 41.965 -2.379 RESID 18 (L): H 8.778 8.778 8.726 0.052 RESID 19 (K): N 115.813 115.813 117.556 -1.743 RESID 19 (K): HA 4.024 4.024 4.041 -0.017 RESID 19 (K): CA 55.761 55.761 58.912 -3.151 RESID 19 (K): CB 29.572 29.572 32.207 -2.635 RESID 19 (K): H 7.850 7.850 7.594 0.256 RESID 20 (D): N 116.001 116.001 117.876 -1.875 RESID 20 (D): HA 4.666 4.666 4.889 -0.223 RESID 20 (D): C 174.838 174.838 176.597 -1.759 RESID 20 (D): CA 52.567 52.567 53.992 -1.425 RESID 20 (D): CB 40.229 40.229 42.541 -2.312 RESID 20 (D): H 7.498 7.498 7.617 -0.119 RESID 21 (L): N 121.133 121.133 123.041 -1.908 RESID 21 (L): HA 4.147 4.147 4.130 0.017 RESID 21 (L): CA 57.000 57.000 59.524 -2.524 RESID 21 (L): CB 38.071 38.071 39.596 -1.525 RESID 21 (L): H 7.695 7.695 7.445 0.250 RESID 23 (S): N 110.815 110.815 114.179 -3.364 RESID 23 (S): HA 4.214 4.214 3.937 0.277 RESID 23 (S): CA 57.932 57.932 60.992 -3.060 RESID 23 (S): CB 60.396 60.396 61.280 -0.884 RESID 23 (S): H 7.532 7.532 8.698 -1.166 RESID 24 (L): N 121.943 121.943 119.217 2.726 RESID 24 (L): HA 4.126 4.126 4.443 -0.317 RESID 24 (L): CA 53.663 53.663 54.522 -0.859 RESID 24 (L): CB 41.869 41.869 44.063 -2.194 RESID 24 (L): H 7.348 7.348 7.323 0.025 RESID 25 (Y): N 116.328 116.328 118.510 -2.182 RESID 25 (Y): HA 4.591 4.591 5.034 -0.443 RESID 25 (Y): CA 52.362 52.362 53.632 -1.270 RESID 25 (Y): CB 37.213 37.213 37.046 0.167 RESID 25 (Y): H 7.966 7.966 7.967 -0.001 RESID 26 (P): HA 4.590 4.590 4.171 0.419 RESID 26 (P): C 176.422 176.422 177.982 -1.560 RESID 26 (P): CA 62.659 62.659 65.155 -2.496 RESID 26 (P): CB 29.398 29.398 31.874 -2.476 RESID 27 (S): N 111.342 111.342 113.490 -2.148 RESID 27 (S): HA 4.613 4.613 4.378 0.235 RESID 27 (S): CA 57.586 57.586 61.256 -3.670 RESID 27 (S): CB 60.346 60.346 62.898 -2.552 RESID 27 (S): H 8.830 8.830 8.789 0.041 RESID 28 (F): N 122.984 122.984 118.113 4.871 RESID 28 (F): HA 4.992 4.992 4.962 0.030 RESID 28 (F): CA 52.579 52.579 57.532 -4.953 RESID 28 (F): CB 32.661 32.661 40.167 -7.506 RESID 28 (F): H 8.753 8.753 8.422 0.331 RESID 29 (H): N 116.556 116.556 120.330 -3.774 RESID 29 (H): HA 4.298 4.298 4.411 -0.113 RESID 29 (H): C 172.282 172.282 175.818 -3.536 RESID 29 (H): CA 55.941 55.941 57.989 -2.048 RESID 29 (H): CB 26.656 26.656 29.453 -2.797 RESID 29 (H): H 7.451 7.451 8.213 -0.762 RESID 30 (S): N 115.482 115.482 115.073 0.409 RESID 30 (S): HA 4.611 4.611 4.200 0.411 RESID 30 (S): C 171.589 171.589 173.679 -2.090 RESID 30 (S): CA 55.239 55.239 58.153 -2.914 RESID 30 (S): CB 60.267 60.267 63.048 -2.781 RESID 30 (S): H 8.696 8.696 8.291 0.405 RESID 31 (A): N 125.327 125.327 121.754 3.573 RESID 31 (A): HA 3.312 3.312 4.077 -0.765 RESID 31 (A): CA 50.502 50.502 51.128 -0.626 RESID 31 (A): CB 16.312 16.312 19.787 -3.475 RESID 31 (A): H 7.605 7.605 7.076 0.529 RESID 32 (S): N 115.142 115.142 113.274 1.868 RESID 32 (S): HA 4.487 4.487 4.649 -0.162 RESID 32 (S): C 171.869 171.869 173.215 -1.346 RESID 32 (S): CA 55.612 55.612 57.872 -2.260 RESID 32 (S): CB 62.147 62.147 64.060 -1.913 RESID 32 (S): H 8.949 8.949 8.392 0.557 RESID 33 (D): N 116.955 116.955 120.318 -3.363 RESID 33 (D): HA 4.680 4.680 4.838 -0.158 RESID 33 (D): C 170.979 170.979 173.555 -2.576 RESID 33 (D): CA 51.502 51.502 53.490 -1.988 RESID 33 (D): CB 41.889 41.889 43.905 -2.016 RESID 33 (D): H 7.385 7.385 7.418 -0.033 RESID 34 (I): N 116.837 116.837 118.771 -1.934 RESID 34 (I): HA 5.268 5.268 4.622 0.646 RESID 34 (I): C 170.527 170.527 173.337 -2.810 RESID 34 (I): CA 56.469 56.469 59.324 -2.855 RESID 34 (I): CB 38.344 38.344 41.658 -3.314 RESID 34 (I): H 8.690 8.690 8.378 0.312 RESID 35 (F): N 121.424 121.424 120.274 1.150 RESID 35 (F): HA 4.841 4.841 4.923 -0.082 RESID 35 (F): CA 52.947 52.947 55.708 -2.761 RESID 35 (F): CB 37.924 37.924 40.694 -2.770 RESID 35 (F): H 8.404 8.404 7.987 0.417 RESID 36 (N): N 119.667 119.667 122.078 -2.411 RESID 36 (N): HA 5.837 5.837 5.040 0.796 RESID 36 (N): CA 49.167 49.167 53.337 -4.170 RESID 36 (N): CB 37.068 37.068 39.177 -2.109 RESID 36 (N): H 8.672 8.672 8.771 -0.099 RESID 37 (V): N 115.079 115.079 117.285 -2.206 RESID 37 (V): HA 4.596 4.596 4.586 0.010 RESID 37 (V): C 171.184 171.184 173.319 -2.135 RESID 37 (V): CA 56.363 56.363 60.173 -3.810 RESID 37 (V): CB 33.592 33.592 35.440 -1.847 RESID 37 (V): H 8.621 8.621 8.382 0.239 RESID 38 (A): N 125.075 125.075 123.865 1.210 RESID 38 (A): HA 4.633 4.633 4.470 0.163 RESID 38 (A): CA 49.472 49.472 51.046 -1.574 RESID 38 (A): CB 16.330 16.330 19.873 -3.543 RESID 38 (A): H 9.006 9.006 8.348 0.658 RESID 39 (K): N 123.664 123.664 121.049 2.615 RESID 39 (K): HA 4.102 4.102 4.356 -0.254 RESID 39 (K): CA 52.225 52.225 55.520 -3.295 RESID 39 (K): CB 30.399 30.399 31.997 -1.598 RESID 39 (K): H 8.643 8.643 8.609 0.034 RESID 40 (P): HA 4.177 4.177 4.526 -0.349 RESID 40 (P): C 175.007 175.007 176.761 -1.754 RESID 40 (P): CA 62.383 62.383 64.501 -2.118 RESID 40 (P): CB 29.300 29.300 32.291 -2.991 RESID 41 (K): N 114.666 114.666 118.896 -4.230 RESID 41 (K): HA 4.057 4.057 4.630 -0.573 RESID 41 (K): CA 55.027 55.027 56.121 -1.094 RESID 41 (K): CB 28.854 28.854 32.813 -3.959 RESID 41 (K): H 8.419 8.419 8.018 0.401 RESID 42 (N): N 115.006 115.006 118.569 -3.563 RESID 42 (N): HA 4.989 4.989 5.018 -0.029 RESID 42 (N): CA 49.233 49.233 52.152 -2.919 RESID 42 (N): CB 36.682 36.682 40.156 -3.474 RESID 42 (N): H 7.729 7.729 8.143 -0.414 RESID 43 (P): HA 4.666 4.666 4.662 0.004 RESID 43 (P): C 174.156 174.156 177.271 -3.115 RESID 43 (P): CA 62.235 62.235 63.817 -1.582 RESID 43 (P): CB 29.268 29.268 31.784 -2.516 RESID 44 (S): N 114.353 114.353 114.533 -0.180 RESID 44 (S): HA 4.394 4.394 4.316 0.078 RESID 44 (S): CA 57.157 57.157 59.308 -2.151 RESID 44 (S): CB 60.850 60.850 63.383 -2.533 RESID 44 (S): H 7.792 7.792 8.540 -0.748 RESID 45 (T): N 115.368 115.368 112.969 2.399 RESID 45 (T): HA 4.670 4.670 4.550 0.120 RESID 45 (T): C 169.565 169.565 172.683 -3.118 RESID 45 (T): CA 57.454 57.454 59.820 -2.366 RESID 45 (T): CB 68.685 68.685 71.213 -2.529 RESID 45 (T): H 8.221 8.221 7.492 0.729 RESID 46 (N): N 117.971 117.971 117.771 0.200 RESID 46 (N): HA 5.710 5.710 5.003 0.707 RESID 46 (N): C 172.576 172.576 173.518 -0.942 RESID 46 (N): CA 49.495 49.495 52.618 -3.123 RESID 46 (N): CB 39.429 39.429 42.125 -2.696 RESID 46 (N): H 8.367 8.367 8.340 0.027 RESID 47 (V): N 112.298 112.298 115.329 -3.031 RESID 47 (V): HA 4.795 4.795 5.048 -0.253 RESID 47 (V): C 172.889 172.889 173.990 -1.101 RESID 47 (V): CA 57.475 57.475 59.210 -1.735 RESID 47 (V): CB 31.807 31.807 35.284 -3.477 RESID 47 (V): H 9.272 9.272 9.114 0.158 RESID 48 (S): N 115.257 115.257 112.983 2.274 RESID 48 (S): HA 5.449 5.449 5.050 0.399 RESID 48 (S): CA 55.515 55.515 57.675 -2.160 RESID 48 (S): CB 62.916 62.916 66.036 -3.120 RESID 48 (S): H 8.654 8.654 8.187 0.467 RESID 49 (V): N 125.395 125.395 118.225 7.170 RESID 49 (V): HA 4.428 4.428 4.261 0.167 RESID 49 (V): C 170.803 170.803 174.149 -3.346 RESID 49 (V): CA 58.323 58.323 60.841 -2.518 RESID 49 (V): CB 29.861 29.861 35.843 -5.982 RESID 49 (V): H 9.252 9.252 8.404 0.848 RESID 50 (V): N 126.413 126.413 121.135 5.278 RESID 50 (V): HA 4.361 4.361 4.424 -0.063 RESID 50 (V): C 172.270 172.270 174.586 -2.316 RESID 50 (V): CA 58.197 58.197 60.925 -2.728 RESID 50 (V): CB 30.261 30.261 35.969 -5.708 RESID 50 (V): H 9.011 9.011 8.045 0.966 RESID 51 (V): N 123.363 123.363 122.798 0.565 RESID 51 (V): HA 4.357 4.357 4.435 -0.078 RESID 51 (V): CA 58.109 58.109 61.334 -3.225 RESID 51 (V): CB 31.150 31.150 32.298 -1.148 RESID 51 (V): H 7.801 7.801 8.441 -0.640 RESID 52 (F): N 121.151 121.151 124.848 -3.697 RESID 52 (F): HA 4.704 4.704 4.848 -0.144 RESID 52 (F): CA 58.898 58.898 56.651 2.247 RESID 52 (F): CB 41.250 41.250 41.556 -0.306 RESID 52 (F): H 8.161 8.161 8.836 -0.675 RESID 53 (D): N 118.329 118.329 120.146 -1.817 RESID 53 (D): HA 4.746 4.746 4.751 -0.005 RESID 53 (D): C 173.974 173.974 176.375 -2.401 RESID 53 (D): CA 53.111 53.111 55.891 -2.780 RESID 53 (D): CB 39.429 39.429 41.782 -2.353 RESID 53 (D): H 9.893 9.893 9.225 0.668 RESID 54 (S): N 109.050 109.050 110.020 -0.970 RESID 54 (S): HA 4.955 4.955 4.670 0.285 RESID 54 (S): CA 54.130 54.130 57.755 -3.624 RESID 54 (S): CB 64.123 64.123 65.400 -1.277 RESID 54 (S): H 7.555 7.555 7.836 -0.281 RESID 55 (T): N 118.117 118.117 110.992 7.125 RESID 55 (T): HA 3.915 3.915 3.956 -0.041 RESID 55 (T): C 173.501 173.501 176.447 -2.946 RESID 55 (T): CA 63.359 63.359 65.135 -1.776 RESID 55 (T): CB 65.638 65.638 68.277 -2.639 RESID 55 (T): H 8.995 8.995 8.444 0.551 RESID 56 (K): N 123.226 123.226 121.329 1.897 RESID 56 (K): HA 4.043 4.043 4.041 0.002 RESID 56 (K): C 175.347 175.347 177.047 -1.700 RESID 56 (K): CA 56.367 56.367 58.618 -2.251 RESID 56 (K): CB 29.485 29.485 32.232 -2.747 RESID 56 (K): H 8.161 8.161 7.460 0.701 RESID 57 (D): N 117.820 117.820 115.782 2.038 RESID 57 (D): HA 4.365 4.365 4.720 -0.355 RESID 57 (D): CA 54.503 54.503 55.296 -0.793 RESID 57 (D): CB 38.058 38.058 42.959 -4.901 RESID 57 (D): H 7.593 7.593 7.802 -0.209 RESID 58 (V): N 120.383 120.383 121.011 -0.628 RESID 58 (V): HA 2.424 2.424 2.653 -0.229 RESID 58 (V): CA 62.988 62.988 66.978 -3.990 RESID 58 (V): CB 28.487 28.487 31.617 -3.130 RESID 58 (V): H 7.281 7.281 8.021 -0.740 RESID 59 (E): N 121.261 121.261 119.067 2.194 RESID 59 (E): HA 3.914 3.914 3.878 0.036 RESID 59 (E): CA 56.938 56.938 59.573 -2.635 RESID 59 (E): CB 26.582 26.582 29.383 -2.801 RESID 59 (E): H 7.922 7.922 7.421 0.501 RESID 60 (D): N 120.765 120.765 120.136 0.629 RESID 60 (D): HA 4.369 4.369 4.268 0.101 RESID 60 (D): CA 54.626 54.626 57.022 -2.396 RESID 60 (D): CB 37.835 37.835 40.592 -2.757 RESID 60 (D): H 8.255 8.255 8.209 0.046 RESID 61 (A): N 123.491 123.491 119.455 4.036 RESID 61 (A): HA 4.175 4.175 3.919 0.256 RESID 61 (A): C 177.885 177.885 178.622 -0.737 RESID 61 (A): CA 52.569 52.569 54.038 -1.468 RESID 61 (A): CB 17.796 17.796 18.070 -0.274 RESID 61 (A): H 7.935 7.935 7.796 0.139 RESID 62 (H): N 118.694 118.694 117.624 1.070 RESID 62 (H): HA 4.079 4.079 4.507 -0.428 RESID 62 (H): CA 56.731 56.731 58.010 -1.279 RESID 62 (H): CB 29.333 29.333 30.027 -0.694 RESID 62 (H): H 8.624 8.624 7.506 1.118 RESID 63 (S): N 114.190 114.190 116.045 -1.855 RESID 63 (S): HA 4.126 4.126 4.157 -0.031 RESID 63 (S): C 173.876 173.876 176.982 -3.106 RESID 63 (S): CA 58.749 58.749 61.643 -2.894 RESID 63 (S): CB 60.292 60.292 62.850 -2.558 RESID 63 (S): H 8.560 8.560 8.557 0.003 RESID 64 (G): N 106.617 106.617 108.489 -1.872 RESID 64 (G): CA 43.351 43.351 46.725 -3.374 RESID 64 (G): H 7.738 7.738 7.724 0.014 RESID 65 (L): N 122.000 122.000 118.661 3.339 RESID 65 (L): HA 4.186 4.186 4.606 -0.420 RESID 65 (L): CA 53.439 53.439 53.443 -0.004 RESID 65 (L): CB 39.948 39.948 41.844 -1.896 RESID 65 (L): H 7.369 7.369 7.191 0.178 RESID 66 (L): N 122.177 122.177 121.650 0.527 RESID 66 (L): HA 4.247 4.247 4.310 -0.063 RESID 66 (L): CA 53.191 53.191 55.272 -2.081 RESID 66 (L): CB 39.403 39.403 40.057 -0.654 RESID 66 (L): H 8.018 8.018 7.641 0.377 RESID 67 (K): N 120.859 120.859 121.458 -0.599 RESID 67 (K): HA 4.260 4.260 4.525 -0.265 RESID 67 (K): CA 54.161 54.161 56.008 -1.847 RESID 67 (K): CB 30.273 30.273 33.658 -3.385 RESID 67 (K): H 8.029 8.029 8.121 -0.092 RESID 68 (G): N 108.599 108.599 111.605 -3.006 RESID 68 (G): C 171.281 171.281 174.279 -2.998 RESID 68 (G): CA 43.012 43.012 45.828 -2.816 RESID 68 (G): H 8.079 8.079 8.947 -0.868 RESID 69 (N): N 118.693 118.693 123.537 -4.844 RESID 69 (N): HA 4.769 4.769 4.683 0.086 RESID 69 (N): C 172.672 172.672 174.234 -1.562 RESID 69 (N): CA 50.211 50.211 52.547 -2.336 RESID 69 (N): CB 36.333 36.333 38.240 -1.907 RESID 69 (N): H 8.276 8.276 8.248 0.028 RESID 70 (S): N 116.155 116.155 118.133 -1.978 RESID 70 (S): HA 4.431 4.431 4.768 -0.337 RESID 70 (S): C 172.217 172.217 174.877 -2.660 RESID 70 (S): CA 56.233 56.233 57.763 -1.530 RESID 70 (S): CB 61.116 61.116 64.629 -3.513 RESID 70 (S): H 8.280 8.280 8.088 0.192 RESID 71 (R): N 121.725 121.725 123.453 -1.728 RESID 71 (R): HA 4.314 4.314 4.544 -0.230 RESID 71 (R): CA 53.637 53.637 55.203 -1.566 RESID 71 (R): CB 27.639 27.639 30.211 -2.572 RESID 71 (R): H 8.374 8.374 8.572 -0.198 RESID 72 (Q): N 120.077 120.077 116.707 3.370 RESID 72 (Q): HA 4.484 4.484 4.498 -0.014 RESID 72 (Q): C 172.511 172.511 173.957 -1.446 RESID 72 (Q): CA 52.943 52.943 54.679 -1.736 RESID 72 (Q): CB 28.004 28.004 32.463 -4.459 RESID 72 (Q): H 7.830 7.830 7.829 0.001 RESID 73 (T): N 120.260 120.260 116.121 4.139 RESID 73 (T): HA 4.397 4.397 4.554 -0.157 RESID 73 (T): C 170.462 170.462 172.764 -2.302 RESID 73 (T): CA 59.792 59.792 61.204 -1.412 RESID 73 (T): CB 67.064 67.064 70.733 -3.669 RESID 73 (T): H 8.737 8.737 8.301 0.436 RESID 74 (V): N 123.902 123.902 123.526 0.376 RESID 74 (V): HA 5.110 5.110 4.321 0.789 RESID 74 (V): C 171.930 171.930 173.578 -1.648 RESID 74 (V): CA 57.518 57.518 60.659 -3.141 RESID 74 (V): CB 31.688 31.688 35.054 -3.366 RESID 74 (V): H 7.921 7.921 8.408 -0.487 RESID 75 (W): N 127.148 127.148 126.996 0.152 RESID 75 (W): HA 4.999 4.999 5.205 -0.206 RESID 75 (W): C 172.241 172.241 175.030 -2.789 RESID 75 (W): CA 52.870 52.870 55.078 -2.208 RESID 75 (W): CB 30.682 30.682 32.131 -1.449 RESID 75 (W): H 9.143 9.143 8.981 0.162 RESID 76 (R): N 121.619 121.619 120.109 1.510 RESID 76 (R): HA 4.750 4.750 4.560 0.190 RESID 76 (R): CA 53.132 53.132 55.530 -2.398 RESID 76 (R): CB 29.524 29.524 31.209 -1.685 RESID 76 (R): H 8.860 8.860 8.800 0.060 RESID 77 (G): N 110.567 110.567 110.527 0.040 RESID 77 (G): C 168.772 168.772 172.955 -4.183 RESID 77 (G): CA 43.608 43.608 44.470 -0.862 RESID 77 (G): H 8.122 8.122 8.356 -0.234 RESID 78 (Y): N 116.722 116.722 120.032 -3.310 RESID 78 (Y): HA 5.562 5.562 4.975 0.587 RESID 78 (Y): CA 53.865 53.865 56.246 -2.381 RESID 78 (Y): CB 39.626 39.626 42.395 -2.769 RESID 78 (Y): H 8.867 8.867 8.709 0.158 RESID 79 (L): N 120.628 120.628 120.139 0.489 RESID 79 (L): HA 5.577 5.577 5.569 0.008 RESID 79 (L): C 174.574 174.574 176.490 -1.916 RESID 79 (L): CA 50.530 50.530 54.269 -3.739 RESID 79 (L): CB 42.181 42.181 45.647 -3.466 RESID 79 (L): H 8.853 8.853 8.966 -0.113 RESID 80 (T): N 116.583 116.583 115.025 1.558 RESID 80 (T): HA 5.573 5.573 4.829 0.744 RESID 80 (T): C 169.369 169.369 173.637 -4.268 RESID 80 (T): CA 56.194 56.194 60.800 -4.606 RESID 80 (T): CB 68.561 68.561 70.653 -2.092 RESID 80 (T): H 9.725 9.725 8.306 1.419 RESID 81 (T): N 113.045 113.045 112.924 0.121 RESID 81 (T): HA 4.479 4.479 4.904 -0.425 RESID 81 (T): C 173.143 173.143 174.614 -1.471 RESID 81 (T): CA 58.641 58.641 60.170 -1.529 RESID 81 (T): CB 67.617 67.617 69.549 -1.932 RESID 81 (T): H 7.320 7.320 8.495 -1.175 RESID 82 (D): N 125.143 125.143 123.684 1.459 RESID 82 (D): HA 4.443 4.443 4.794 -0.351 RESID 82 (D): CA 51.987 51.987 54.813 -2.826 RESID 82 (D): CB 39.157 39.157 41.630 -2.473 RESID 82 (D): H 8.314 8.314 7.629 0.685 RESID 83 (K): N 119.224 119.224 119.580 -0.356 RESID 83 (K): HA 3.693 3.693 4.085 -0.392 RESID 83 (K): C 174.124 174.124 175.930 -1.806 RESID 83 (K): CA 52.998 52.998 56.009 -3.011 RESID 83 (K): CB 30.318 30.318 32.592 -2.274 RESID 83 (K): H 7.810 7.810 8.375 -0.565 RESID 84 (E): N 119.676 119.676 120.719 -1.043 RESID 84 (E): HA 4.130 4.130 4.538 -0.408 RESID 84 (E): C 173.418 173.418 174.919 -1.501 RESID 84 (E): CA 54.334 54.334 56.124 -1.790 RESID 84 (E): CB 27.270 27.270 29.980 -2.710 RESID 84 (E): H 8.167 8.167 8.306 -0.139 RESID 85 (V): N 118.088 118.088 120.820 -2.732 RESID 85 (V): HA 4.362 4.362 4.324 0.038 RESID 85 (V): CA 56.822 56.822 58.796 -1.974 RESID 85 (V): CB 30.761 30.761 35.199 -4.438 RESID 85 (V): H 6.917 6.917 7.449 -0.532 RESID 87 (G): N 107.536 107.536 112.538 -5.002 RESID 87 (G): C 172.179 172.179 174.066 -1.887 RESID 87 (G): CA 43.267 43.267 44.615 -1.349 RESID 87 (G): H 8.391 8.391 8.512 -0.121 RESID 88 (L): N 118.801 118.801 120.264 -1.463 RESID 88 (L): HA 4.438 4.438 4.222 0.216 RESID 88 (L): CA 52.462 52.462 54.735 -2.273 RESID 88 (L): CB 40.821 40.821 42.252 -1.431 RESID 88 (L): H 7.177 7.177 7.983 -0.806 RESID 89 (V): N 121.225 121.225 123.679 -2.454 RESID 89 (V): HA 4.329 4.329 4.322 0.007 RESID 89 (V): CA 58.514 58.514 60.739 -2.225 RESID 89 (V): CB 31.884 31.884 32.212 -0.328 RESID 89 (V): H 8.753 8.753 8.486 0.267 RESID 90 (L): N 129.266 129.266 128.849 0.417 RESID 90 (L): HA 4.055 4.055 4.467 -0.412 RESID 90 (L): C 171.746 171.746 176.962 -5.216 RESID 90 (L): CA 53.465 53.465 55.575 -2.110 RESID 90 (L): CB 40.119 40.119 43.039 -2.920 RESID 90 (L): H 8.620 8.620 8.615 0.005 RESID 91 (M): N 126.101 126.101 122.042 4.059 RESID 91 (M): HA 4.816 4.816 4.538 0.278 RESID 91 (M): CA 50.407 50.407 54.739 -4.332 RESID 91 (M): CB 28.765 28.765 32.602 -3.837 RESID 91 (M): H 8.290 8.290 8.151 0.139 RESID 92 (Q): N 122.413 122.413 119.124 3.289 RESID 92 (Q): HA 3.929 3.929 4.347 -0.418 RESID 92 (Q): C 172.421 172.421 174.232 -1.811 RESID 92 (Q): CA 55.740 55.740 55.900 -0.160 RESID 92 (Q): CB 26.456 26.456 30.378 -3.922 RESID 92 (Q): H 8.730 8.730 8.401 0.329 RESID 93 (D): N 112.856 112.856 118.658 -5.802 RESID 93 (D): HA 4.479 4.479 4.602 -0.123 RESID 93 (D): CA 51.111 51.111 53.475 -2.364 RESID 93 (D): CB 38.499 38.499 41.084 -2.585 RESID 93 (D): H 8.557 8.557 7.756 0.801 RESID 94 (L): N 117.181 117.181 123.879 -6.698 RESID 94 (L): HA 5.355 5.355 4.216 1.139 RESID 94 (L): CA 49.765 49.765 54.076 -4.311 RESID 94 (L): CB 44.663 44.663 44.850 -0.187 RESID 94 (L): H 7.141 7.141 7.534 -0.393 RESID 95 (A): N 117.634 117.634 119.944 -2.310 RESID 95 (A): HA 4.536 4.536 4.198 0.338 RESID 95 (A): C 171.930 171.930 174.403 -2.473 RESID 95 (A): CA 48.787 48.787 51.227 -2.439 RESID 95 (A): CB 20.585 20.585 21.319 -0.734 RESID 95 (A): H 8.338 8.338 7.493 0.845 RESID 96 (F): N 117.026 117.026 116.864 0.162 RESID 96 (F): HA 5.582 5.582 5.426 0.156 RESID 96 (F): C 172.303 172.303 174.465 -2.162 RESID 96 (F): CA 54.620 54.620 56.640 -2.020 RESID 96 (F): CB 39.480 39.480 43.326 -3.846 RESID 96 (F): H 9.148 9.148 8.136 1.012 RESID 97 (L): N 125.544 125.544 124.631 0.913 RESID 97 (L): HA 5.507 5.507 4.966 0.541 RESID 97 (L): C 172.103 172.103 174.996 -2.893 RESID 97 (L): CA 50.340 50.340 53.314 -2.974 RESID 97 (L): CB 44.055 44.055 45.103 -1.048 RESID 97 (L): H 9.727 9.727 8.875 0.852 RESID 98 (S): N 119.966 119.966 116.487 3.479 RESID 98 (S): HA 5.017 5.017 4.258 0.759 RESID 98 (S): CA 54.697 54.697 56.960 -2.263 RESID 98 (S): CB 63.504 63.504 65.093 -1.589 RESID 98 (S): H 9.377 9.377 8.291 1.086 RESID 99 (G): N 106.873 106.873 108.492 -1.619 RESID 99 (G): CA 42.725 42.725 45.009 -2.284 RESID 99 (G): H 8.611 8.611 7.843 0.768 RESID 100 (F): N 113.203 113.203 118.725 -5.522 RESID 100 (F): HA 4.573 4.573 4.649 -0.076 RESID 100 (F): CA 49.925 49.925 54.566 -4.641 RESID 100 (F): CB 34.871 34.871 37.453 -2.582 RESID 100 (F): H 6.247 6.247 6.597 -0.350 RESID 101 (P): HA 4.668 4.668 4.759 -0.091 RESID 101 (P): CA 60.482 60.482 62.014 -1.532 RESID 101 (P): CB 29.545 29.545 31.092 -1.547 RESID 102 (P): HA 4.800 4.800 4.555 0.245 RESID 102 (P): C 173.889 173.889 176.863 -2.974 RESID 102 (P): CA 61.121 61.121 64.132 -3.011 RESID 102 (P): CB 28.396 28.396 32.050 -3.654 RESID 103 (T): N 107.723 107.723 114.469 -6.746 RESID 103 (T): HA 4.032 4.032 4.167 -0.135 RESID 103 (T): CA 59.347 59.347 62.077 -2.730 RESID 103 (T): CB 65.694 65.694 66.967 -1.273 RESID 103 (T): H 7.083 7.083 8.067 -0.984 RESID 104 (F): N 120.962 120.962 120.301 0.661 RESID 104 (F): HA 4.450 4.450 4.500 -0.050 RESID 104 (F): CA 55.302 55.302 58.088 -2.786 RESID 104 (F): CB 36.013 36.013 42.428 -6.415 RESID 104 (F): H 7.658 7.658 7.577 0.081 RESID 105 (K): N 121.498 121.498 121.644 -0.146 RESID 105 (K): HA 4.469 4.469 4.631 -0.162 RESID 105 (K): C 172.995 172.995 175.106 -2.111 RESID 105 (K): CA 53.096 53.096 55.522 -2.426 RESID 105 (K): CB 32.327 32.327 33.236 -0.909 RESID 105 (K): H 8.578 8.578 8.438 0.140 RESID 106 (E): N 116.935 116.935 119.917 -2.982 RESID 106 (E): HA 4.870 4.870 4.511 0.359 RESID 106 (E): CA 51.743 51.743 55.696 -3.953 RESID 106 (E): CB 30.364 30.364 32.486 -2.122 RESID 106 (E): H 7.630 7.630 8.523 -0.893 RESID 107 (T): N 119.621 119.621 111.409 8.212 RESID 107 (T): HA 4.079 4.079 4.257 -0.178 RESID 107 (T): CA 65.559 65.559 64.484 1.075 RESID 107 (T): CB 64.256 64.256 69.605 -5.349 RESID 107 (T): H 8.999 8.999 8.419 0.580 RESID 108 (N): N 118.158 118.158 119.258 -1.100 RESID 108 (N): HA 4.325 4.325 4.401 -0.076 RESID 108 (N): C 174.526 174.526 176.969 -2.443 RESID 108 (N): CA 53.805 53.805 55.814 -2.009 RESID 108 (N): CB 35.373 35.373 38.616 -3.243 RESID 108 (N): H 8.955 8.955 8.679 0.276 RESID 109 (Q): N 117.945 117.945 117.596 0.349 RESID 109 (Q): HA 4.061 4.061 4.055 0.006 RESID 109 (Q): C 175.146 175.146 177.795 -2.649 RESID 109 (Q): CA 55.349 55.349 58.496 -3.147 RESID 109 (Q): CB 26.637 26.637 28.208 -1.571 RESID 109 (Q): H 7.373 7.373 8.389 -1.016 RESID 110 (L): N 117.444 117.444 115.597 1.847 RESID 110 (L): HA 3.638 3.638 4.351 -0.713 RESID 110 (L): C 174.946 174.946 177.875 -2.929 RESID 110 (L): CA 54.047 54.047 55.196 -1.149 RESID 110 (L): CB 39.059 39.059 40.152 -1.093 RESID 110 (L): H 6.911 6.911 7.735 -0.824 RESID 111 (K): N 117.394 117.394 119.126 -1.732 RESID 111 (K): HA 3.486 3.486 4.038 -0.552 RESID 111 (K): CA 57.653 57.653 58.877 -1.224 RESID 111 (K): CB 30.445 30.445 32.416 -1.971 RESID 111 (K): H 8.114 8.114 7.821 0.293 RESID 112 (T): N 107.342 107.342 109.179 -1.837 RESID 112 (T): HA 4.087 4.087 4.492 -0.405 RESID 112 (T): C 172.243 172.243 175.304 -3.061 RESID 112 (T): CA 61.479 61.479 62.420 -0.941 RESID 112 (T): CB 66.694 66.694 69.506 -2.812 RESID 112 (T): H 7.261 7.261 7.439 -0.178 RESID 113 (K): N 118.725 118.725 124.832 -6.107 RESID 113 (K): HA 4.470 4.470 4.305 0.165 RESID 113 (K): C 173.361 173.361 175.866 -2.505 RESID 113 (K): CA 51.574 51.574 55.712 -4.138 RESID 113 (K): CB 30.634 30.634 31.470 -0.836 RESID 113 (K): H 7.190 7.190 7.761 -0.571 RESID 114 (L): N 119.469 119.469 121.107 -1.638 RESID 114 (L): HA 4.140 4.140 4.457 -0.317 RESID 114 (L): CA 50.674 50.674 52.846 -2.172 RESID 114 (L): CB 39.043 39.043 41.634 -2.591 RESID 114 (L): H 7.116 7.116 7.778 -0.662 RESID 115 (P): HA 4.572 4.572 4.576 -0.004 RESID 115 (P): C 175.325 175.325 177.444 -2.119 RESID 115 (P): CA 60.048 60.048 63.642 -3.594 RESID 115 (P): CB 29.583 29.583 31.956 -2.373 RESID 116 (E): N 125.753 125.753 117.087 8.666 RESID 116 (E): HA 4.115 4.115 3.927 0.188 RESID 116 (E): CA 56.958 56.958 59.063 -2.105 RESID 116 (E): CB 26.981 26.981 28.109 -1.128 RESID 116 (E): H 9.130 9.130 8.717 0.413 RESID 117 (N): N 115.318 115.318 119.176 -3.858 RESID 117 (N): HA 4.375 4.375 4.521 -0.146 RESID 117 (N): C 172.675 172.675 175.606 -2.931 RESID 117 (N): CA 52.663 52.663 54.783 -2.120 RESID 117 (N): CB 34.637 34.637 38.703 -4.066 RESID 117 (N): H 8.767 8.767 8.158 0.609 RESID 118 (L): N 117.316 117.316 118.999 -1.683 RESID 118 (L): HA 4.347 4.347 4.606 -0.259 RESID 118 (L): CA 53.577 53.577 54.442 -0.865 RESID 118 (L): CB 41.273 41.273 41.928 -0.656 RESID 118 (L): H 7.445 7.445 7.553 -0.108 RESID 119 (S): N 113.505 113.505 113.497 0.008 RESID 119 (S): HA 3.871 3.871 4.704 -0.833 RESID 119 (S): C 172.947 172.947 174.110 -1.163 RESID 119 (S): CA 58.516 58.516 57.915 0.601 RESID 119 (S): CB 60.179 60.179 63.731 -3.552 RESID 119 (S): H 8.545 8.545 8.242 0.303 RESID 120 (S): N 111.486 111.486 118.020 -6.534 RESID 120 (S): HA 4.345 4.345 4.294 0.051 RESID 120 (S): CA 57.020 57.020 60.564 -3.544 RESID 120 (S): CB 60.870 60.870 63.553 -2.683 RESID 120 (S): H 7.889 7.889 8.178 -0.289 RESID 121 (K): N 118.294 118.294 118.039 0.255 RESID 121 (K): HA 4.615 4.615 4.490 0.125 RESID 121 (K): C 173.510 173.510 174.769 -1.259 RESID 121 (K): CA 54.200 54.200 55.242 -1.042 RESID 121 (K): CB 33.891 33.891 33.666 0.225 RESID 121 (K): H 7.632 7.632 7.804 -0.172 RESID 122 (V): N 110.300 110.300 114.962 -4.662 RESID 122 (V): HA 5.213 5.213 4.360 0.853 RESID 122 (V): CA 55.452 55.452 60.092 -4.640 RESID 122 (V): CB 33.601 33.601 33.514 0.087 RESID 122 (V): H 7.308 7.308 7.493 -0.185 RESID 123 (K): N 119.285 119.285 120.119 -0.834 RESID 123 (K): HA 4.556 4.556 4.583 -0.027 RESID 123 (K): C 173.165 173.165 174.611 -1.446 RESID 123 (K): CA 51.695 51.695 54.637 -2.942 RESID 123 (K): CB 32.894 32.894 36.784 -3.890 RESID 123 (K): H 8.740 8.740 8.230 0.510 RESID 124 (L): N 126.921 126.921 121.391 5.530 RESID 124 (L): HA 4.127 4.127 4.295 -0.168 RESID 124 (L): C 172.462 172.462 176.248 -3.786 RESID 124 (L): CA 52.549 52.549 55.370 -2.821 RESID 124 (L): CB 39.328 39.328 42.441 -3.113 RESID 124 (L): H 9.050 9.050 8.660 0.390 RESID 125 (L): N 126.099 126.099 119.099 7.000 RESID 125 (L): HA 4.317 4.317 4.700 -0.383 RESID 125 (L): C 173.981 173.981 175.081 -1.100 RESID 125 (L): CA 53.464 53.464 54.114 -0.650 RESID 125 (L): CB 39.649 39.649 42.670 -3.021 RESID 125 (L): H 8.681 8.681 8.155 0.526 RESID 126 (Q): N 113.030 113.030 116.781 -3.751 RESID 126 (Q): HA 4.371 4.371 4.687 -0.316 RESID 126 (Q): CA 52.134 52.134 54.995 -2.861 RESID 126 (Q): CB 31.027 31.027 32.985 -1.958 RESID 126 (Q): H 7.044 7.044 7.648 -0.604 RESID 127 (L): N 126.206 126.206 120.367 5.839 RESID 127 (L): HA 4.475 4.475 4.785 -0.310 RESID 127 (L): CA 52.003 52.003 53.271 -1.268 RESID 127 (L): CB 42.676 42.676 45.231 -2.555 RESID 127 (L): H 8.423 8.423 8.477 -0.054 RESID 128 (Y): N 127.886 127.886 122.247 5.639 RESID 128 (Y): HA 4.921 4.921 4.580 0.341 RESID 128 (Y): CA 54.184 54.184 58.735 -4.551 RESID 128 (Y): CB 34.272 34.272 39.326 -5.054 RESID 128 (Y): H 9.060 9.060 8.699 0.361 RESID 129 (S): N 120.191 120.191 117.390 2.801 RESID 129 (S): HA 4.039 4.039 4.405 -0.366 RESID 129 (S): CA 52.327 52.327 59.675 -7.348 RESID 129 (S): CB 60.236 60.236 62.108 -1.872 RESID 129 (S): H 8.673 8.673 8.455 0.218 RESID 130 (E): N 121.619 121.619 125.300 -3.681 RESID 130 (E): HA 4.197 4.197 3.940 0.257 RESID 130 (E): C 174.506 174.506 175.113 -0.607 RESID 130 (E): CA 56.326 56.326 58.044 -1.718 RESID 130 (E): CB 26.352 26.352 29.290 -2.938 RESID 130 (E): H 9.215 9.215 8.729 0.486 RESID 131 (A): N 119.654 119.654 121.998 -2.344 RESID 131 (A): HA 4.445 4.445 4.392 0.053 RESID 131 (A): C 173.627 173.627 177.969 -4.342 RESID 131 (A): CA 48.899 48.899 52.144 -3.245 RESID 131 (A): CB 17.914 17.914 19.659 -1.745 RESID 131 (A): H 7.482 7.482 7.643 -0.161 RESID 132 (S): N 112.146 112.146 116.345 -4.199 RESID 132 (S): HA 3.798 3.798 4.533 -0.735 RESID 132 (S): C 170.185 170.185 173.439 -3.254 RESID 132 (S): CA 56.274 56.274 58.497 -2.223 RESID 132 (S): CB 58.940 58.940 61.427 -2.487 RESID 132 (S): H 7.971 7.971 8.677 -0.706 RESID 133 (V): N 113.757 113.757 115.687 -1.930 RESID 133 (V): HA 5.276 5.276 5.199 0.077 RESID 133 (V): C 171.163 171.163 174.169 -3.006 RESID 133 (V): CA 56.800 56.800 59.554 -2.754 RESID 133 (V): CB 34.311 34.311 35.686 -1.375 RESID 133 (V): H 7.553 7.553 7.713 -0.160 RESID 134 (A): N 125.522 125.522 120.119 5.403 RESID 134 (A): HA 5.484 5.484 4.913 0.571 RESID 134 (A): CA 47.415 47.415 51.150 -3.735 RESID 134 (A): CB 20.194 20.194 22.081 -1.887 RESID 134 (A): H 9.717 9.717 8.684 1.033 RESID 135 (L): N 124.257 124.257 120.886 3.371 RESID 135 (L): HA 4.671 4.671 5.020 -0.349 RESID 135 (L): CA 63.200 63.200 53.732 9.468 RESID 135 (L): CB 42.726 42.726 43.662 -0.936 RESID 135 (L): H 8.939 8.939 8.452 0.487 RESID 136 (L): N 125.422 125.422 116.426 8.996 RESID 136 (L): HA 4.979 4.979 4.453 0.526 RESID 136 (L): C 171.568 171.568 174.875 -3.307 RESID 136 (L): CA 49.953 49.953 54.310 -4.357 RESID 136 (L): CB 42.798 42.798 45.802 -3.004 RESID 136 (L): H 9.236 9.236 7.723 1.513 RESID 137 (K): N 120.142 120.142 121.259 -1.117 RESID 137 (K): HA 5.012 5.012 4.728 0.284 RESID 137 (K): CA 51.398 51.398 55.726 -4.328 RESID 137 (K): CB 33.145 33.145 33.863 -0.718 RESID 137 (K): H 8.807 8.807 8.083 0.724 RESID 138 (L): N 128.557 128.557 123.687 4.870 RESID 138 (L): HA 4.273 4.273 4.437 -0.164 RESID 138 (L): C 173.512 173.512 176.432 -2.920 RESID 138 (L): CA 52.289 52.289 54.599 -2.310 RESID 138 (L): CB 39.208 39.208 42.351 -3.143 RESID 138 (L): H 8.717 8.717 8.478 0.239 RESID 139 (N): N 122.417 122.417 120.029 2.388 RESID 139 (N): HA 4.332 4.332 4.534 -0.202 RESID 139 (N): C 173.325 173.325 174.950 -1.625 RESID 139 (N): CA 52.778 52.778 54.629 -1.851 RESID 139 (N): CB 34.957 34.957 38.943 -3.986 RESID 139 (N): H 8.156 8.156 8.821 -0.665 RESID 140 (N): N 117.053 117.053 114.093 2.960 RESID 140 (N): HA 5.035 5.035 5.003 0.032 RESID 140 (N): CA 47.711 47.711 51.302 -3.591 RESID 140 (N): CB 37.855 37.855 38.624 -0.769 RESID 140 (N): H 9.065 9.065 7.700 1.365 RESID 141 (P): HA 4.204 4.204 4.478 -0.274 RESID 141 (P): CA 62.720 62.720 64.239 -1.519 RESID 141 (P): CB 28.283 28.283 32.276 -3.993 RESID 142 (K): N 116.432 116.432 119.990 -3.558 RESID 142 (K): HA 4.207 4.207 3.956 0.251 RESID 142 (K): C 175.296 175.296 178.227 -2.931 RESID 142 (K): CA 55.710 55.710 60.388 -4.678 RESID 142 (K): CB 29.504 29.504 32.273 -2.769 RESID 142 (K): H 8.096 8.096 8.400 -0.304 RESID 143 (D): N 118.624 118.624 116.334 2.290 RESID 143 (D): HA 4.578 4.578 4.504 0.074 RESID 143 (D): CA 53.559 53.559 55.824 -2.264 RESID 143 (D): CB 38.271 38.271 40.292 -2.021 RESID 143 (D): H 8.263 8.263 8.211 0.052 RESID 144 (F): N 120.181 120.181 121.986 -1.805 RESID 144 (F): HA 3.794 3.794 4.200 -0.406 RESID 144 (F): CA 60.081 60.081 60.516 -0.435 RESID 144 (F): CB 36.538 36.538 39.261 -2.723 RESID 144 (F): H 7.802 7.802 7.582 0.220 RESID 145 (Q): N 116.568 116.568 118.228 -1.660 RESID 145 (Q): HA 3.996 3.996 3.484 0.512 RESID 145 (Q): C 175.416 175.416 178.220 -2.804 RESID 145 (Q): CA 56.261 56.261 59.258 -2.997 RESID 145 (Q): CB 25.574 25.574 28.485 -2.911 RESID 145 (Q): H 8.160 8.160 8.181 -0.021 RESID 146 (E): N 118.425 118.425 117.916 0.509 RESID 146 (E): HA 4.079 4.079 4.003 0.076 RESID 146 (E): C 176.044 176.044 178.287 -2.243 RESID 146 (E): CA 55.748 55.748 58.589 -2.841 RESID 146 (E): CB 27.020 27.020 29.248 -2.228 RESID 146 (E): H 7.687 7.687 7.550 0.137 RESID 147 (L): N 119.274 119.274 119.327 -0.053 RESID 147 (L): HA 3.974 3.974 3.984 -0.010 RESID 147 (L): CA 54.492 54.492 57.749 -3.257 RESID 147 (L): CB 39.483 39.483 42.199 -2.716 RESID 147 (L): H 7.906 7.906 7.397 0.509 RESID 148 (N): N 115.796 115.796 116.917 -1.121 RESID 148 (N): HA 4.416 4.416 4.441 -0.025 RESID 148 (N): CA 51.937 51.937 55.303 -3.366 RESID 148 (N): CB 37.015 37.015 38.404 -1.389 RESID 148 (N): H 7.831 7.831 7.767 0.064 RESID 149 (K): N 118.676 118.676 117.243 1.433 RESID 149 (K): HA 4.213 4.213 4.389 -0.176 RESID 149 (K): CA 54.505 54.505 56.040 -1.535 RESID 149 (K): CB 30.369 30.369 32.312 -1.943 RESID 149 (K): H 7.563 7.563 7.521 0.042 RESID 150 (Q): N 119.042 119.042 118.536 0.506 RESID 150 (Q): HA 4.244 4.244 4.508 -0.264 RESID 150 (Q): CA 53.800 53.800 55.148 -1.348 RESID 150 (Q): CB 26.378 26.378 31.299 -4.921 RESID 150 (Q): H 7.916 7.916 7.631 0.285 RESID 151 (T): N 113.584 113.584 113.768 -0.184 RESID 151 (T): HA 4.249 4.249 4.513 -0.264 RESID 151 (T): CA 60.157 60.157 62.138 -1.981 RESID 151 (T): CB 66.718 66.718 68.732 -2.014 RESID 151 (T): H 8.035 8.035 8.396 -0.361 RESID 152 (K): N 121.773 121.773 120.738 1.035 RESID 152 (K): HA 4.262 4.262 4.368 -0.106 RESID 152 (K): C 174.612 174.612 175.346 -0.734 RESID 152 (K): CA 54.295 54.295 57.037 -2.742 RESID 152 (K): CB 30.028 30.028 33.399 -3.371 RESID 152 (K): H 8.072 8.072 8.524 -0.452 RESID 153 (K): N 119.573 119.573 118.667 0.906 RESID 153 (K): HA 4.217 4.217 4.566 -0.349 RESID 153 (K): C 173.729 173.729 175.139 -1.410 RESID 153 (K): CA 54.498 54.498 55.804 -1.306 RESID 153 (K): CB 29.906 29.906 34.376 -4.470 RESID 153 (K): H 8.035 8.035 7.842 0.193 RESID 154 (N): N 116.954 116.954 120.302 -3.348 RESID 154 (N): HA 4.769 4.769 4.915 -0.146 RESID 154 (N): CA 51.500 51.500 52.420 -0.920 RESID 154 (N): CB 36.417 36.417 40.160 -3.743 RESID 154 (N): H 8.115 8.115 8.370 -0.255 RESID 155 (M): N 121.588 121.588 118.506 3.082 RESID 155 (M): HA 4.728 4.728 4.914 -0.186 RESID 155 (M): C 171.622 171.622 175.661 -4.039 RESID 155 (M): CA 52.041 52.041 55.250 -3.209 RESID 155 (M): CB 31.515 31.515 35.172 -3.656 RESID 155 (M): H 8.247 8.247 8.693 -0.446 RESID 156 (T): N 112.525 112.525 111.843 0.682 RESID 156 (T): HA 5.246 5.246 5.251 -0.005 RESID 156 (T): C 171.869 171.869 172.814 -0.945 RESID 156 (T): CA 57.090 57.090 60.756 -3.666 RESID 156 (T): CB 70.166 70.166 72.206 -2.040 RESID 156 (T): H 7.868 7.868 8.514 -0.646 RESID 157 (I): N 118.302 118.302 120.260 -1.958 RESID 157 (I): HA 4.239 4.239 4.388 -0.149 RESID 157 (I): C 172.628 172.628 175.105 -2.477 RESID 157 (I): CA 59.052 59.052 60.758 -1.706 RESID 157 (I): CB 39.243 39.243 41.816 -2.573 RESID 157 (I): H 8.386 8.386 8.988 -0.602 RESID 158 (D): N 128.218 128.218 128.265 -0.047 RESID 158 (D): HA 4.337 4.337 4.365 -0.028 RESID 158 (D): C 173.321 173.321 176.489 -3.168 RESID 158 (D): CA 52.762 52.762 55.546 -2.784 RESID 158 (D): CB 37.115 37.115 40.429 -3.314 RESID 158 (D): H 9.300 9.300 9.297 0.003 RESID 159 (G): N 102.560 102.560 103.354 -0.794 RESID 159 (G): CA 42.883 42.883 44.805 -1.922 RESID 159 (G): H 8.469 8.469 8.322 0.147 RESID 160 (K): N 121.770 121.770 120.845 0.925 RESID 160 (K): HA 4.566 4.566 4.678 -0.112 RESID 160 (K): C 172.868 172.868 175.136 -2.268 RESID 160 (K): CA 52.688 52.688 54.590 -1.902 RESID 160 (K): CB 30.130 30.130 35.257 -5.127 RESID 160 (K): H 8.034 8.034 7.973 0.061 RESID 161 (E): N 123.150 123.150 122.440 0.710 RESID 161 (E): HA 4.266 4.266 4.889 -0.623 RESID 161 (E): C 173.610 173.610 176.429 -2.819 RESID 161 (E): CA 54.388 54.388 56.387 -1.999 RESID 161 (E): CB 28.018 28.018 30.785 -2.767 RESID 161 (E): H 8.551 8.551 8.463 0.088 RESID 162 (L): N 123.255 123.255 119.152 4.103 RESID 162 (L): HA 4.939 4.939 4.545 0.394 RESID 162 (L): C 173.609 173.609 175.812 -2.203 RESID 162 (L): CA 50.918 50.918 54.377 -3.459 RESID 162 (L): CB 41.030 41.030 45.918 -4.888 RESID 162 (L): H 8.332 8.332 8.067 0.265 RESID 163 (T): N 115.587 115.587 113.673 1.914 RESID 163 (T): HA 4.536 4.536 4.728 -0.192 RESID 163 (T): C 170.428 170.428 172.415 -1.987 RESID 163 (T): CA 59.334 59.334 61.562 -2.228 RESID 163 (T): CB 68.883 68.883 72.114 -3.231 RESID 163 (T): H 8.541 8.541 8.081 0.460 RESID 164 (I): N 127.058 127.058 121.392 5.666 RESID 164 (I): HA 5.164 5.164 4.727 0.437 RESID 164 (I): CA 56.814 56.814 58.539 -1.725 RESID 164 (I): CB 37.130 37.130 41.699 -4.569 RESID 164 (I): H 8.871 8.871 8.406 0.465 RESID 165 (S): N 122.727 122.727 121.486 1.241 RESID 165 (S): HA 5.305 5.305 4.913 0.392 RESID 165 (S): CA 53.505 53.505 56.262 -2.757 RESID 165 (S): CB 61.937 61.937 63.757 -1.820 RESID 165 (S): H 9.327 9.327 8.890 0.437 RESID 166 (P): HA 4.320 4.320 4.309 0.011 RESID 166 (P): C 170.973 170.973 175.220 -4.247 RESID 166 (P): CA 60.363 60.363 63.055 -2.692 RESID 166 (P): CB 29.866 29.866 32.018 -2.152 RESID 167 (A): N 120.909 120.909 121.071 -0.162 RESID 167 (A): HA 4.809 4.809 4.692 0.117 RESID 167 (A): CA 47.629 47.629 51.220 -3.591 RESID 167 (A): CB 20.021 20.021 22.261 -2.240 RESID 167 (A): H 8.258 8.258 7.193 1.065 RESID 168 (Y): N 117.928 117.928 118.432 -0.504 RESID 168 (Y): HA 5.123 5.123 4.988 0.135 RESID 168 (Y): C 171.450 171.450 174.112 -2.662 RESID 168 (Y): CA 53.412 53.412 56.594 -3.182 RESID 168 (Y): CB 40.023 40.023 42.776 -2.753 RESID 168 (Y): H 8.300 8.300 8.436 -0.136 RESID 169 (L): N 123.466 123.466 122.527 0.939 RESID 169 (L): HA 5.030 5.030 4.422 0.608 RESID 169 (L): C 172.024 172.024 174.564 -2.540 RESID 169 (L): CA 51.286 51.286 54.978 -3.692 RESID 169 (L): CB 42.944 42.944 42.348 0.596 RESID 169 (L): H 9.295 9.295 8.721 0.574 RESID 170 (L): N 126.697 126.697 125.857 0.840 RESID 170 (L): HA 4.618 4.618 4.468 0.150 RESID 170 (L): CA 50.887 50.887 53.918 -3.031 RESID 170 (L): CB 42.678 42.678 45.619 -2.941 RESID 170 (L): H 8.660 8.660 8.318 0.342 RESID 171 (W): N 124.921 124.921 118.613 6.308 RESID 171 (W): HA 5.088 5.088 5.212 -0.124 RESID 171 (W): C 172.381 172.381 175.475 -3.094 RESID 171 (W): CA 54.029 54.029 53.571 0.458 RESID 171 (W): CB 28.203 28.203 28.949 -0.746 RESID 171 (W): H 8.373 8.373 8.706 -0.333 N HA C CA CB H RESID 6 (L): -2.297 0.258 -2.791 -2.575 -3.766 0.337 RESID 7 (V): 1.327 0.455 -1.863 -3.235 -3.172 0.732 RESID 8 (L): 2.826 0.612 -2.907 -3.012 -4.627 0.941 RESID 9 (D): 0.984 0.081 ----- -3.394 0.502 0.291 RESID 10 (P): ----- 0.612 -2.621 -1.839 -0.071 ----- RESID 11 (A): -4.023 -0.391 -0.273 -1.968 -2.178 -0.534 RESID 12 (L): -3.158 -0.052 ----- -2.959 -2.590 0.157 RESID 13 (P): ----- -0.152 ----- -1.826 -2.574 ----- RESID 14 (A): 1.594 -0.196 -2.247 -1.584 -1.064 -0.009 RESID 15 (N): -5.948 -0.258 -1.441 -2.776 -4.839 0.061 RESID 16 (I): 0.090 -0.369 ----- -2.221 -6.872 -0.320 RESID 17 (T): 3.920 0.062 -2.579 -2.811 -1.662 0.718 RESID 18 (L): -1.794 -0.203 -1.898 -2.176 -2.379 0.052 RESID 19 (K): -1.743 -0.017 ----- -3.151 -2.635 0.256 RESID 20 (D): -1.875 -0.223 -1.759 -1.425 -2.312 -0.119 RESID 21 (L): -1.908 0.017 ----- -2.524 -1.525 0.250 RESID 23 (S): -3.364 0.277 ----- -3.060 -0.884 -1.166 RESID 24 (L): 2.726 -0.317 ----- -0.859 -2.194 0.025 RESID 25 (Y): -2.182 -0.443 ----- -1.270 0.167 -0.001 RESID 26 (P): ----- 0.419 -1.560 -2.496 -2.476 ----- RESID 27 (S): -2.148 0.235 ----- -3.670 -2.552 0.041 RESID 28 (F): 4.871 0.030 ----- -4.953 -7.506 0.331 RESID 29 (H): -3.774 -0.113 -3.536 -2.048 -2.797 -0.762 RESID 30 (S): 0.409 0.411 -2.090 -2.914 -2.781 0.405 RESID 31 (A): 3.573 -0.765 ----- -0.626 -3.475 0.529 RESID 32 (S): 1.868 -0.162 -1.346 -2.260 -1.913 0.557 RESID 33 (D): -3.363 -0.158 -2.576 -1.988 -2.016 -0.033 RESID 34 (I): -1.934 0.646 -2.810 -2.855 -3.314 0.312 RESID 35 (F): 1.150 -0.082 ----- -2.761 -2.770 0.417 RESID 36 (N): -2.411 0.796 ----- -4.170 -2.109 -0.099 RESID 37 (V): -2.206 0.010 -2.135 -3.810 -1.847 0.239 RESID 38 (A): 1.210 0.163 ----- -1.574 -3.543 0.658 RESID 39 (K): 2.615 -0.254 ----- -3.295 -1.598 0.034 RESID 40 (P): ----- -0.349 -1.754 -2.118 -2.991 ----- RESID 41 (K): -4.230 -0.573 ----- -1.094 -3.959 0.401 RESID 42 (N): -3.563 -0.029 ----- -2.919 -3.474 -0.414 RESID 43 (P): ----- 0.004 -3.115 -1.582 -2.516 ----- RESID 44 (S): -0.180 0.078 ----- -2.151 -2.533 -0.748 RESID 45 (T): 2.399 0.120 -3.118 -2.366 -2.529 0.729 RESID 46 (N): 0.200 0.707 -0.942 -3.123 -2.696 0.027 RESID 47 (V): -3.031 -0.253 -1.101 -1.735 -3.477 0.158 RESID 48 (S): 2.274 0.399 ----- -2.160 -3.120 0.467 RESID 49 (V): 7.170 0.167 -3.346 -2.518 -5.982 0.848 RESID 50 (V): 5.278 -0.063 -2.316 -2.728 -5.708 0.966 RESID 51 (V): 0.565 -0.078 ----- -3.225 -1.148 -0.640 RESID 52 (F): -3.697 -0.144 ----- 2.247 -0.306 -0.675 RESID 53 (D): -1.817 -0.005 -2.401 -2.780 -2.353 0.668 RESID 54 (S): -0.970 0.285 ----- -3.624 -1.277 -0.281 RESID 55 (T): 7.125 -0.041 -2.946 -1.776 -2.639 0.551 RESID 56 (K): 1.897 0.002 -1.700 -2.251 -2.747 0.701 RESID 57 (D): 2.038 -0.355 ----- -0.793 -4.901 -0.209 RESID 58 (V): -0.628 -0.229 ----- -3.990 -3.130 -0.740 RESID 59 (E): 2.194 0.036 ----- -2.635 -2.801 0.501 RESID 60 (D): 0.629 0.101 ----- -2.396 -2.757 0.046 RESID 61 (A): 4.036 0.256 -0.737 -1.468 -0.274 0.139 RESID 62 (H): 1.070 -0.428 ----- -1.279 -0.694 1.118 RESID 63 (S): -1.855 -0.031 -3.106 -2.894 -2.558 0.003 RESID 64 (G): -1.872 ----- ----- -3.374 ----- 0.014 RESID 65 (L): 3.339 -0.420 ----- -0.004 -1.896 0.178 RESID 66 (L): 0.527 -0.063 ----- -2.081 -0.654 0.377 RESID 67 (K): -0.599 -0.265 ----- -1.847 -3.385 -0.092 RESID 68 (G): -3.006 ----- -2.998 -2.816 ----- -0.868 RESID 69 (N): -4.844 0.086 -1.562 -2.336 -1.907 0.028 RESID 70 (S): -1.978 -0.337 -2.660 -1.530 -3.513 0.192 RESID 71 (R): -1.728 -0.230 ----- -1.566 -2.572 -0.198 RESID 72 (Q): 3.370 -0.014 -1.446 -1.736 -4.459 0.001 RESID 73 (T): 4.139 -0.157 -2.302 -1.412 -3.669 0.436 RESID 74 (V): 0.376 0.789 -1.648 -3.141 -3.366 -0.487 RESID 75 (W): 0.152 -0.206 -2.789 -2.208 -1.449 0.162 RESID 76 (R): 1.510 0.190 ----- -2.398 -1.685 0.060 RESID 77 (G): 0.040 ----- -4.183 -0.862 ----- -0.234 RESID 78 (Y): -3.310 0.587 ----- -2.381 -2.769 0.158 RESID 79 (L): 0.489 0.008 -1.916 -3.739 -3.466 -0.113 RESID 80 (T): 1.558 0.744 -4.268 -4.606 -2.092 1.419 RESID 81 (T): 0.121 -0.425 -1.471 -1.529 -1.932 -1.175 RESID 82 (D): 1.459 -0.351 ----- -2.826 -2.473 0.685 RESID 83 (K): -0.356 -0.392 -1.806 -3.011 -2.274 -0.565 RESID 84 (E): -1.043 -0.408 -1.501 -1.790 -2.710 -0.139 RESID 85 (V): -2.732 0.038 ----- -1.974 -4.438 -0.532 RESID 87 (G): -5.002 ----- -1.887 -1.349 ----- -0.121 RESID 88 (L): -1.463 0.216 ----- -2.273 -1.431 -0.806 RESID 89 (V): -2.454 0.007 ----- -2.225 -0.328 0.267 RESID 90 (L): 0.417 -0.412 -5.216 -2.110 -2.920 0.005 RESID 91 (M): 4.059 0.278 ----- -4.332 -3.837 0.139 RESID 92 (Q): 3.289 -0.418 -1.811 -0.160 -3.922 0.329 RESID 93 (D): -5.802 -0.123 ----- -2.364 -2.585 0.801 RESID 94 (L): -6.698 1.139 ----- -4.311 -0.187 -0.393 RESID 95 (A): -2.310 0.338 -2.473 -2.439 -0.734 0.845 RESID 96 (F): 0.162 0.156 -2.162 -2.020 -3.846 1.012 RESID 97 (L): 0.913 0.541 -2.893 -2.974 -1.048 0.852 RESID 98 (S): 3.479 0.759 ----- -2.263 -1.589 1.086 RESID 99 (G): -1.619 ----- ----- -2.284 ----- 0.768 RESID 100 (F): -5.522 -0.076 ----- -4.641 -2.582 -0.350 RESID 101 (P): ----- -0.091 ----- -1.532 -1.547 ----- RESID 102 (P): ----- 0.245 -2.974 -3.011 -3.654 ----- RESID 103 (T): -6.746 -0.135 ----- -2.730 -1.273 -0.984 RESID 104 (F): 0.661 -0.050 ----- -2.786 -6.415 0.081 RESID 105 (K): -0.146 -0.162 -2.111 -2.426 -0.909 0.140 RESID 106 (E): -2.982 0.359 ----- -3.953 -2.122 -0.893 RESID 107 (T): 8.212 -0.178 ----- 1.075 -5.349 0.580 RESID 108 (N): -1.100 -0.076 -2.443 -2.009 -3.243 0.276 RESID 109 (Q): 0.349 0.006 -2.649 -3.147 -1.571 -1.016 RESID 110 (L): 1.847 -0.713 -2.929 -1.149 -1.093 -0.824 RESID 111 (K): -1.732 -0.552 ----- -1.224 -1.971 0.293 RESID 112 (T): -1.837 -0.405 -3.061 -0.941 -2.812 -0.178 RESID 113 (K): -6.107 0.165 -2.505 -4.138 -0.836 -0.571 RESID 114 (L): -1.638 -0.317 ----- -2.172 -2.591 -0.662 RESID 115 (P): ----- -0.004 -2.119 -3.594 -2.373 ----- RESID 116 (E): 8.666 0.188 ----- -2.105 -1.128 0.413 RESID 117 (N): -3.858 -0.146 -2.931 -2.120 -4.066 0.609 RESID 118 (L): -1.683 -0.259 ----- -0.865 -0.656 -0.108 RESID 119 (S): 0.008 -0.833 -1.163 0.601 -3.552 0.303 RESID 120 (S): -6.534 0.051 ----- -3.544 -2.683 -0.289 RESID 121 (K): 0.255 0.125 -1.259 -1.042 0.225 -0.172 RESID 122 (V): -4.662 0.853 ----- -4.640 0.087 -0.185 RESID 123 (K): -0.834 -0.027 -1.446 -2.942 -3.890 0.510 RESID 124 (L): 5.530 -0.168 -3.786 -2.821 -3.113 0.390 RESID 125 (L): 7.000 -0.383 -1.100 -0.650 -3.021 0.526 RESID 126 (Q): -3.751 -0.316 ----- -2.861 -1.958 -0.604 RESID 127 (L): 5.839 -0.310 ----- -1.268 -2.555 -0.054 RESID 128 (Y): 5.639 0.341 ----- -4.551 -5.054 0.361 RESID 129 (S): 2.801 -0.366 ----- -7.348 -1.872 0.218 RESID 130 (E): -3.681 0.257 -0.607 -1.718 -2.938 0.486 RESID 131 (A): -2.344 0.053 -4.342 -3.245 -1.745 -0.161 RESID 132 (S): -4.199 -0.735 -3.254 -2.223 -2.487 -0.706 RESID 133 (V): -1.930 0.077 -3.006 -2.754 -1.375 -0.160 RESID 134 (A): 5.403 0.571 ----- -3.735 -1.887 1.033 RESID 135 (L): 3.371 -0.349 ----- 9.468 -0.936 0.487 RESID 136 (L): 8.996 0.526 -3.307 -4.357 -3.004 1.513 RESID 137 (K): -1.117 0.284 ----- -4.328 -0.718 0.724 RESID 138 (L): 4.870 -0.164 -2.920 -2.310 -3.143 0.239 RESID 139 (N): 2.388 -0.202 -1.625 -1.851 -3.986 -0.665 RESID 140 (N): 2.960 0.032 ----- -3.591 -0.769 1.365 RESID 141 (P): ----- -0.274 ----- -1.519 -3.993 ----- RESID 142 (K): -3.558 0.251 -2.931 -4.678 -2.769 -0.304 RESID 143 (D): 2.290 0.074 ----- -2.264 -2.021 0.052 RESID 144 (F): -1.805 -0.406 ----- -0.435 -2.723 0.220 RESID 145 (Q): -1.660 0.512 -2.804 -2.997 -2.911 -0.021 RESID 146 (E): 0.509 0.076 -2.243 -2.841 -2.228 0.137 RESID 147 (L): -0.053 -0.010 ----- -3.257 -2.716 0.509 RESID 148 (N): -1.121 -0.025 ----- -3.366 -1.389 0.064 RESID 149 (K): 1.433 -0.176 ----- -1.535 -1.943 0.042 RESID 150 (Q): 0.506 -0.264 ----- -1.348 -4.921 0.285 RESID 151 (T): -0.184 -0.264 ----- -1.981 -2.014 -0.361 RESID 152 (K): 1.035 -0.106 -0.734 -2.742 -3.371 -0.452 RESID 153 (K): 0.906 -0.349 -1.410 -1.306 -4.470 0.193 RESID 154 (N): -3.348 -0.146 ----- -0.920 -3.743 -0.255 RESID 155 (M): 3.082 -0.186 -4.039 -3.209 -3.656 -0.446 RESID 156 (T): 0.682 -0.005 -0.945 -3.666 -2.040 -0.646 RESID 157 (I): -1.958 -0.149 -2.477 -1.706 -2.573 -0.602 RESID 158 (D): -0.047 -0.028 -3.168 -2.784 -3.314 0.003 RESID 159 (G): -0.794 ----- ----- -1.922 ----- 0.147 RESID 160 (K): 0.925 -0.112 -2.268 -1.902 -5.127 0.061 RESID 161 (E): 0.710 -0.623 -2.819 -1.999 -2.767 0.088 RESID 162 (L): 4.103 0.394 -2.203 -3.459 -4.888 0.265 RESID 163 (T): 1.914 -0.192 -1.987 -2.228 -3.231 0.460 RESID 164 (I): 5.666 0.437 ----- -1.725 -4.569 0.465 RESID 165 (S): 1.241 0.392 ----- -2.757 -1.820 0.437 RESID 166 (P): ----- 0.011 -4.247 -2.692 -2.152 ----- RESID 167 (A): -0.162 0.117 ----- -3.591 -2.240 1.065 RESID 168 (Y): -0.504 0.135 -2.662 -3.182 -2.753 -0.136 RESID 169 (L): 0.939 0.608 -2.540 -3.692 0.596 0.574 RESID 170 (L): 0.840 0.150 ----- -3.031 -2.941 0.342 RESID 171 (W): 6.308 -0.124 -3.094 0.458 -0.746 -0.333 DATA CS_STAT_INFO N RMS: 3.241 ppm Count: 155 Average Difference: -0.070 +/- 3.251 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 159 Average Difference: 0.007 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 2.548 ppm Count: 87 Average Difference: 2.376 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 2.792 ppm Count: 165 Average Difference: 2.352 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 2.932 ppm Count: 159 Average Difference: 2.574 +/- 1.410 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 155 Average Difference: -0.104 +/- 0.527 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 117.511 -1.840 RESID 5 (M): HA 5.358 5.358 4.811 0.547 RESID 5 (M): C 171.746 171.746 174.685 -2.939 RESID 5 (M): CA 51.440 51.440 55.315 -3.875 RESID 5 (M): CB 33.375 33.375 37.166 -3.791 RESID 5 (M): H 8.283 8.283 7.761 0.522 RESID 6 (L): N 117.137 117.137 120.706 -3.569 RESID 6 (L): HA 5.142 5.142 4.703 0.439 RESID 6 (L): C 172.261 172.261 175.585 -3.324 RESID 6 (L): CA 50.824 50.824 53.562 -2.738 RESID 6 (L): CB 43.167 43.167 44.815 -1.648 RESID 6 (L): H 8.686 8.686 8.618 0.068 RESID 7 (V): N 120.735 120.735 120.501 0.234 RESID 7 (V): HA 4.865 4.865 4.251 0.614 RESID 7 (V): C 172.221 172.221 174.061 -1.840 RESID 7 (V): CA 58.057 58.057 61.661 -3.604 RESID 7 (V): CB 31.724 31.724 34.148 -2.424 RESID 7 (V): H 9.037 9.037 7.984 1.053 RESID 8 (L): N 127.265 127.265 126.128 1.137 RESID 8 (L): HA 5.023 5.023 4.892 0.131 RESID 8 (L): C 171.788 171.788 176.067 -4.279 RESID 8 (L): CA 51.347 51.347 52.066 -0.719 RESID 8 (L): CB 41.164 41.164 43.168 -2.004 RESID 8 (L): H 9.268 9.268 7.976 1.292 RESID 9 (D): N 121.012 121.012 120.013 0.999 RESID 9 (D): HA 4.909 4.909 4.713 0.196 RESID 9 (D): CA 47.124 47.124 50.635 -3.511 RESID 9 (D): CB 42.409 42.409 41.652 0.757 RESID 9 (D): H 7.994 7.994 7.896 0.098 RESID 10 (P): HA 5.291 5.291 4.455 0.836 RESID 10 (P): C 172.808 172.808 175.128 -2.320 RESID 10 (P): CA 60.590 60.590 61.861 -1.271 RESID 10 (P): CB 32.641 32.641 32.833 -0.192 RESID 11 (A): N 117.635 117.635 121.441 -3.806 RESID 11 (A): HA 4.142 4.142 4.482 -0.340 RESID 11 (A): C 176.261 176.261 176.307 -0.046 RESID 11 (A): CA 49.568 49.568 51.908 -2.340 RESID 11 (A): CB 17.008 17.008 19.431 -2.423 RESID 11 (A): H 7.596 7.596 8.097 -0.501 RESID 12 (L): N 120.438 120.438 124.405 -3.967 RESID 12 (L): HA 4.373 4.373 4.622 -0.249 RESID 12 (L): CA 50.650 50.650 53.297 -2.647 RESID 12 (L): CB 38.144 38.144 40.988 -2.844 RESID 12 (L): H 8.534 8.534 8.356 0.178 RESID 13 (P): HA 4.324 4.324 4.506 -0.182 RESID 13 (P): CA 60.434 60.434 62.233 -1.799 RESID 13 (P): CB 29.851 29.851 32.477 -2.626 RESID 14 (A): N 123.184 123.184 120.467 2.717 RESID 14 (A): HA 4.020 4.020 4.262 -0.242 RESID 14 (A): C 174.793 174.793 176.949 -2.156 RESID 14 (A): CA 51.423 51.423 53.142 -1.719 RESID 14 (A): CB 16.195 16.195 18.014 -1.819 RESID 14 (A): H 8.455 8.455 8.346 0.109 RESID 15 (N): N 111.259 111.259 115.021 -3.762 RESID 15 (N): HA 4.521 4.521 4.807 -0.286 RESID 15 (N): C 172.375 172.375 174.730 -2.355 RESID 15 (N): CA 50.473 50.473 52.329 -1.856 RESID 15 (N): CB 34.851 34.851 38.715 -3.864 RESID 15 (N): H 8.012 8.012 8.022 -0.010 RESID 16 (I): N 121.194 121.194 121.467 -0.273 RESID 16 (I): HA 4.212 4.212 4.317 -0.105 RESID 16 (I): CA 57.399 57.399 60.362 -2.963 RESID 16 (I): CB 34.110 34.110 38.431 -4.321 RESID 16 (I): H 7.367 7.367 7.746 -0.379 RESID 17 (T): N 117.674 117.674 110.771 6.903 RESID 17 (T): HA 4.710 4.710 4.566 0.144 RESID 17 (T): C 173.078 173.078 175.540 -2.462 RESID 17 (T): CA 57.222 57.222 60.047 -2.825 RESID 17 (T): CB 69.717 69.717 71.687 -1.970 RESID 17 (T): H 8.577 8.577 7.922 0.655 RESID 18 (L): N 121.057 121.057 121.744 -0.687 RESID 18 (L): HA 3.908 3.908 4.056 -0.148 RESID 18 (L): C 176.674 176.674 177.201 -0.527 RESID 18 (L): CA 55.664 55.664 57.443 -1.779 RESID 18 (L): CB 39.586 39.586 41.804 -2.218 RESID 18 (L): H 8.778 8.778 8.896 -0.118 RESID 19 (K): N 115.813 115.813 116.557 -0.744 RESID 19 (K): HA 4.024 4.024 4.416 -0.392 RESID 19 (K): CA 55.761 55.761 56.954 -1.193 RESID 19 (K): CB 29.572 29.572 33.365 -3.793 RESID 19 (K): H 7.850 7.850 7.469 0.381 RESID 20 (D): N 116.001 116.001 120.299 -4.298 RESID 20 (D): HA 4.666 4.666 4.557 0.109 RESID 20 (D): C 174.838 174.838 178.091 -3.253 RESID 20 (D): CA 52.567 52.567 57.352 -4.785 RESID 20 (D): CB 40.229 40.229 41.613 -1.384 RESID 20 (D): H 7.498 7.498 7.565 -0.067 RESID 21 (L): N 121.133 121.133 121.851 -0.718 RESID 21 (L): HA 4.147 4.147 4.201 -0.054 RESID 21 (L): CA 57.000 57.000 59.895 -2.896 RESID 21 (L): CB 38.071 38.071 40.473 -2.402 RESID 21 (L): H 7.695 7.695 8.400 -0.705 RESID 23 (S): N 110.815 110.815 115.671 -4.856 RESID 23 (S): HA 4.214 4.214 4.294 -0.080 RESID 23 (S): CA 57.932 57.932 61.337 -3.405 RESID 23 (S): CB 60.396 60.396 63.329 -2.933 RESID 23 (S): H 7.532 7.532 7.698 -0.166 RESID 24 (L): N 121.943 121.943 120.224 1.719 RESID 24 (L): HA 4.126 4.126 4.074 0.052 RESID 24 (L): CA 53.663 53.663 56.510 -2.846 RESID 24 (L): CB 41.869 41.869 42.980 -1.111 RESID 24 (L): H 7.348 7.348 7.417 -0.069 RESID 25 (Y): N 116.328 116.328 114.562 1.766 RESID 25 (Y): HA 4.591 4.591 4.897 -0.306 RESID 25 (Y): CA 52.362 52.362 55.265 -2.903 RESID 25 (Y): CB 37.213 37.213 38.653 -1.440 RESID 25 (Y): H 7.966 7.966 7.663 0.303 RESID 26 (P): HA 4.590 4.590 4.495 0.095 RESID 26 (P): C 176.422 176.422 177.415 -0.993 RESID 26 (P): CA 62.659 62.659 64.595 -1.936 RESID 26 (P): CB 29.398 29.398 31.890 -2.491 RESID 27 (S): N 111.342 111.342 112.176 -0.834 RESID 27 (S): HA 4.613 4.613 4.304 0.309 RESID 27 (S): CA 57.586 57.586 58.691 -1.105 RESID 27 (S): CB 60.346 60.346 62.524 -2.178 RESID 27 (S): H 8.830 8.830 8.286 0.544 RESID 28 (F): N 122.984 122.984 119.887 3.097 RESID 28 (F): HA 4.992 4.992 4.957 0.035 RESID 28 (F): CA 52.579 52.579 57.078 -4.499 RESID 28 (F): CB 32.661 32.661 40.457 -7.796 RESID 28 (F): H 8.753 8.753 8.097 0.656 RESID 29 (H): N 116.556 116.556 117.985 -1.429 RESID 29 (H): HA 4.298 4.298 4.397 -0.099 RESID 29 (H): C 172.282 172.282 176.485 -4.203 RESID 29 (H): CA 55.941 55.941 56.793 -0.852 RESID 29 (H): CB 26.656 26.656 28.976 -2.320 RESID 29 (H): H 7.451 7.451 7.561 -0.110 RESID 30 (S): N 115.482 115.482 117.079 -1.597 RESID 30 (S): HA 4.611 4.611 4.406 0.205 RESID 30 (S): C 171.589 171.589 172.960 -1.371 RESID 30 (S): CA 55.239 55.239 57.587 -2.348 RESID 30 (S): CB 60.267 60.267 62.076 -1.809 RESID 30 (S): H 8.696 8.696 8.764 -0.068 RESID 31 (A): N 125.327 125.327 122.172 3.155 RESID 31 (A): HA 3.312 3.312 4.489 -1.177 RESID 31 (A): CA 50.502 50.502 50.790 -0.288 RESID 31 (A): CB 16.312 16.312 20.607 -4.295 RESID 31 (A): H 7.605 7.605 7.305 0.300 RESID 32 (S): N 115.142 115.142 117.655 -2.513 RESID 32 (S): HA 4.487 4.487 4.441 0.046 RESID 32 (S): C 171.869 171.869 174.011 -2.142 RESID 32 (S): CA 55.612 55.612 59.205 -3.593 RESID 32 (S): CB 62.147 62.147 63.842 -1.695 RESID 32 (S): H 8.949 8.949 8.617 0.332 RESID 33 (D): N 116.955 116.955 117.848 -0.893 RESID 33 (D): HA 4.680 4.680 4.960 -0.280 RESID 33 (D): C 170.979 170.979 173.673 -2.694 RESID 33 (D): CA 51.502 51.502 53.695 -2.193 RESID 33 (D): CB 41.889 41.889 44.112 -2.223 RESID 33 (D): H 7.385 7.385 7.491 -0.106 RESID 34 (I): N 116.837 116.837 120.706 -3.869 RESID 34 (I): HA 5.268 5.268 5.027 0.241 RESID 34 (I): C 170.527 170.527 173.551 -3.024 RESID 34 (I): CA 56.469 56.469 59.767 -3.298 RESID 34 (I): CB 38.344 38.344 41.227 -2.884 RESID 34 (I): H 8.690 8.690 8.312 0.378 RESID 35 (F): N 121.424 121.424 120.557 0.867 RESID 35 (F): HA 4.841 4.841 4.953 -0.112 RESID 35 (F): CA 52.947 52.947 55.708 -2.760 RESID 35 (F): CB 37.924 37.924 40.333 -2.409 RESID 35 (F): H 8.404 8.404 8.363 0.041 RESID 36 (N): N 119.667 119.667 120.061 -0.394 RESID 36 (N): HA 5.837 5.837 5.169 0.668 RESID 36 (N): CA 49.167 49.167 52.586 -3.419 RESID 36 (N): CB 37.068 37.068 40.800 -3.732 RESID 36 (N): H 8.672 8.672 8.691 -0.019 RESID 37 (V): N 115.079 115.079 117.822 -2.743 RESID 37 (V): HA 4.596 4.596 4.591 0.005 RESID 37 (V): C 171.184 171.184 173.215 -2.031 RESID 37 (V): CA 56.363 56.363 59.772 -3.409 RESID 37 (V): CB 33.592 33.592 35.033 -1.441 RESID 37 (V): H 8.621 8.621 8.543 0.078 RESID 38 (A): N 125.075 125.075 121.280 3.795 RESID 38 (A): HA 4.633 4.633 4.835 -0.203 RESID 38 (A): CA 49.472 49.472 50.719 -1.247 RESID 38 (A): CB 16.330 16.330 20.214 -3.884 RESID 38 (A): H 9.006 9.006 8.412 0.594 RESID 39 (K): N 123.664 123.664 120.403 3.261 RESID 39 (K): HA 4.102 4.102 4.553 -0.451 RESID 39 (K): CA 52.225 52.225 54.349 -2.124 RESID 39 (K): CB 30.399 30.399 32.775 -2.376 RESID 39 (K): H 8.643 8.643 8.214 0.429 RESID 40 (P): HA 4.177 4.177 4.438 -0.261 RESID 40 (P): C 175.007 175.007 177.038 -2.031 RESID 40 (P): CA 62.383 62.383 64.916 -2.533 RESID 40 (P): CB 29.300 29.300 31.911 -2.611 RESID 41 (K): N 114.666 114.666 114.692 -0.026 RESID 41 (K): HA 4.057 4.057 4.586 -0.529 RESID 41 (K): CA 55.027 55.027 55.995 -0.968 RESID 41 (K): CB 28.854 28.854 33.086 -4.232 RESID 41 (K): H 8.419 8.419 7.891 0.527 RESID 42 (N): N 115.006 115.006 119.381 -4.375 RESID 42 (N): HA 4.989 4.989 5.154 -0.165 RESID 42 (N): CA 49.233 49.233 50.920 -1.688 RESID 42 (N): CB 36.682 36.682 39.165 -2.483 RESID 42 (N): H 7.729 7.729 7.864 -0.136 RESID 43 (P): HA 4.666 4.666 4.647 0.019 RESID 43 (P): C 174.156 174.156 177.346 -3.190 RESID 43 (P): CA 62.235 62.235 63.850 -1.615 RESID 43 (P): CB 29.268 29.268 32.016 -2.748 RESID 44 (S): N 114.353 114.353 114.184 0.169 RESID 44 (S): HA 4.394 4.394 4.393 0.001 RESID 44 (S): CA 57.157 57.157 60.101 -2.944 RESID 44 (S): CB 60.850 60.850 63.845 -2.995 RESID 44 (S): H 7.792 7.792 8.452 -0.660 RESID 45 (T): N 115.368 115.368 115.240 0.128 RESID 45 (T): HA 4.670 4.670 4.505 0.165 RESID 45 (T): C 169.565 169.565 173.315 -3.750 RESID 45 (T): CA 57.454 57.454 60.619 -3.165 RESID 45 (T): CB 68.685 68.685 70.709 -2.024 RESID 45 (T): H 8.221 8.221 7.834 0.387 RESID 46 (N): N 117.971 117.971 124.867 -6.896 RESID 46 (N): HA 5.710 5.710 5.078 0.632 RESID 46 (N): C 172.576 172.576 174.795 -2.219 RESID 46 (N): CA 49.495 49.495 54.199 -4.704 RESID 46 (N): CB 39.429 39.429 39.950 -0.521 RESID 46 (N): H 8.367 8.367 8.796 -0.429 RESID 47 (V): N 112.298 112.298 114.735 -2.437 RESID 47 (V): HA 4.795 4.795 4.922 -0.127 RESID 47 (V): C 172.889 172.889 173.998 -1.109 RESID 47 (V): CA 57.475 57.475 59.257 -1.782 RESID 47 (V): CB 31.807 31.807 34.672 -2.865 RESID 47 (V): H 9.272 9.272 9.099 0.173 RESID 48 (S): N 115.257 115.257 113.215 2.042 RESID 48 (S): HA 5.449 5.449 4.781 0.668 RESID 48 (S): CA 55.515 55.515 57.432 -1.917 RESID 48 (S): CB 62.916 62.916 66.346 -3.430 RESID 48 (S): H 8.654 8.654 8.099 0.555 RESID 49 (V): N 125.395 125.395 118.873 6.522 RESID 49 (V): HA 4.428 4.428 4.112 0.316 RESID 49 (V): C 170.803 170.803 173.557 -2.754 RESID 49 (V): CA 58.323 58.323 61.098 -2.775 RESID 49 (V): CB 29.861 29.861 35.137 -5.276 RESID 49 (V): H 9.252 9.252 8.396 0.856 RESID 50 (V): N 126.413 126.413 122.666 3.747 RESID 50 (V): HA 4.361 4.361 4.674 -0.313 RESID 50 (V): C 172.270 172.270 174.710 -2.440 RESID 50 (V): CA 58.197 58.197 60.272 -2.075 RESID 50 (V): CB 30.261 30.261 35.897 -5.636 RESID 50 (V): H 9.011 9.011 7.967 1.044 RESID 51 (V): N 123.363 123.363 119.918 3.445 RESID 51 (V): HA 4.357 4.357 4.459 -0.102 RESID 51 (V): CA 58.109 58.109 60.963 -2.854 RESID 51 (V): CB 31.150 31.150 34.724 -3.574 RESID 51 (V): H 7.801 7.801 7.883 -0.082 RESID 52 (F): N 121.151 121.151 120.983 0.168 RESID 52 (F): HA 4.704 4.704 4.913 -0.209 RESID 52 (F): CA 58.898 58.898 57.061 1.837 RESID 52 (F): CB 41.250 41.250 42.303 -1.053 RESID 52 (F): H 8.161 8.161 8.576 -0.415 RESID 53 (D): N 118.329 118.329 121.407 -3.078 RESID 53 (D): HA 4.746 4.746 4.568 0.178 RESID 53 (D): C 173.974 173.974 176.184 -2.210 RESID 53 (D): CA 53.111 53.111 55.856 -2.745 RESID 53 (D): CB 39.429 39.429 41.963 -2.534 RESID 53 (D): H 9.893 9.893 9.299 0.594 RESID 54 (S): N 109.050 109.050 109.724 -0.674 RESID 54 (S): HA 4.955 4.955 4.667 0.288 RESID 54 (S): CA 54.130 54.130 57.859 -3.729 RESID 54 (S): CB 64.123 64.123 65.366 -1.243 RESID 54 (S): H 7.555 7.555 7.948 -0.393 RESID 55 (T): N 118.117 118.117 113.218 4.899 RESID 55 (T): HA 3.915 3.915 3.954 -0.039 RESID 55 (T): C 173.501 173.501 176.437 -2.936 RESID 55 (T): CA 63.359 63.359 65.176 -1.817 RESID 55 (T): CB 65.638 65.638 68.267 -2.629 RESID 55 (T): H 8.995 8.995 8.580 0.415 RESID 56 (K): N 123.226 123.226 120.627 2.599 RESID 56 (K): HA 4.043 4.043 4.049 -0.006 RESID 56 (K): C 175.347 175.347 177.501 -2.154 RESID 56 (K): CA 56.367 56.367 58.794 -2.427 RESID 56 (K): CB 29.485 29.485 32.049 -2.564 RESID 56 (K): H 8.161 8.161 7.450 0.711 RESID 57 (D): N 117.820 117.820 116.642 1.178 RESID 57 (D): HA 4.365 4.365 4.823 -0.458 RESID 57 (D): CA 54.503 54.503 54.798 -0.295 RESID 57 (D): CB 38.058 38.058 43.801 -5.743 RESID 57 (D): H 7.593 7.593 7.924 -0.331 RESID 58 (V): N 120.383 120.383 121.259 -0.876 RESID 58 (V): HA 2.424 2.424 2.514 -0.090 RESID 58 (V): CA 62.988 62.988 67.235 -4.247 RESID 58 (V): CB 28.487 28.487 31.564 -3.076 RESID 58 (V): H 7.281 7.281 8.039 -0.758 RESID 59 (E): N 121.261 121.261 118.998 2.263 RESID 59 (E): HA 3.914 3.914 3.908 0.006 RESID 59 (E): CA 56.938 56.938 59.682 -2.744 RESID 59 (E): CB 26.582 26.582 29.322 -2.740 RESID 59 (E): H 7.922 7.922 7.438 0.484 RESID 60 (D): N 120.765 120.765 119.576 1.189 RESID 60 (D): HA 4.369 4.369 4.381 -0.012 RESID 60 (D): CA 54.626 54.626 57.009 -2.383 RESID 60 (D): CB 37.835 37.835 40.775 -2.939 RESID 60 (D): H 8.255 8.255 8.069 0.186 RESID 61 (A): N 123.491 123.491 122.272 1.219 RESID 61 (A): HA 4.175 4.175 3.998 0.177 RESID 61 (A): C 177.885 177.885 179.778 -1.893 RESID 61 (A): CA 52.569 52.569 54.545 -1.976 RESID 61 (A): CB 17.796 17.796 17.957 -0.161 RESID 61 (A): H 7.935 7.935 8.094 -0.159 RESID 62 (H): N 118.694 118.694 118.723 -0.029 RESID 62 (H): HA 4.079 4.079 4.366 -0.287 RESID 62 (H): CA 56.731 56.731 58.009 -1.278 RESID 62 (H): CB 29.333 29.333 29.062 0.271 RESID 62 (H): H 8.624 8.624 8.371 0.253 RESID 63 (S): N 114.190 114.190 111.407 2.783 RESID 63 (S): HA 4.126 4.126 4.394 -0.268 RESID 63 (S): C 173.876 173.876 175.629 -1.753 RESID 63 (S): CA 58.749 58.749 57.406 1.343 RESID 63 (S): CB 60.292 60.292 62.536 -2.244 RESID 63 (S): H 8.560 8.560 7.627 0.933 RESID 64 (G): N 106.617 106.617 109.247 -2.630 RESID 64 (G): CA 43.351 43.351 45.803 -2.452 RESID 64 (G): H 7.738 7.738 7.867 -0.129 RESID 65 (L): N 122.000 122.000 122.938 -0.938 RESID 65 (L): HA 4.186 4.186 4.577 -0.391 RESID 65 (L): CA 53.439 53.439 54.013 -0.574 RESID 65 (L): CB 39.948 39.948 40.423 -0.475 RESID 65 (L): H 7.369 7.369 7.583 -0.214 RESID 66 (L): N 122.177 122.177 120.393 1.784 RESID 66 (L): HA 4.247 4.247 4.389 -0.142 RESID 66 (L): CA 53.191 53.191 54.155 -0.964 RESID 66 (L): CB 39.403 39.403 42.587 -3.183 RESID 66 (L): H 8.018 8.018 7.282 0.736 RESID 67 (K): N 120.859 120.859 123.129 -2.270 RESID 67 (K): HA 4.260 4.260 4.039 0.221 RESID 67 (K): CA 54.161 54.161 57.744 -3.583 RESID 67 (K): CB 30.273 30.273 31.226 -0.953 RESID 67 (K): H 8.029 8.029 8.629 -0.600 RESID 68 (G): N 108.599 108.599 113.749 -5.150 RESID 68 (G): C 171.281 171.281 175.225 -3.944 RESID 68 (G): CA 43.012 43.012 45.375 -2.363 RESID 68 (G): H 8.079 8.079 8.844 -0.765 RESID 69 (N): N 118.693 118.693 119.270 -0.577 RESID 69 (N): HA 4.769 4.769 4.736 0.033 RESID 69 (N): C 172.672 172.672 174.786 -2.114 RESID 69 (N): CA 50.211 50.211 53.396 -3.185 RESID 69 (N): CB 36.333 36.333 39.254 -2.921 RESID 69 (N): H 8.276 8.276 8.045 0.231 RESID 70 (S): N 116.155 116.155 113.341 2.814 RESID 70 (S): HA 4.431 4.431 4.642 -0.211 RESID 70 (S): C 172.217 172.217 172.349 -0.132 RESID 70 (S): CA 56.233 56.233 58.127 -1.894 RESID 70 (S): CB 61.116 61.116 65.098 -3.982 RESID 70 (S): H 8.280 8.280 7.604 0.676 RESID 71 (R): N 121.725 121.725 119.648 2.077 RESID 71 (R): HA 4.314 4.314 4.638 -0.324 RESID 71 (R): CA 53.637 53.637 54.630 -0.993 RESID 71 (R): CB 27.639 27.639 29.681 -2.042 RESID 71 (R): H 8.374 8.374 8.523 -0.149 RESID 72 (Q): N 120.077 120.077 119.674 0.403 RESID 72 (Q): HA 4.484 4.484 4.511 -0.027 RESID 72 (Q): C 172.511 172.511 173.728 -1.217 RESID 72 (Q): CA 52.943 52.943 55.216 -2.273 RESID 72 (Q): CB 28.004 28.004 31.567 -3.563 RESID 72 (Q): H 7.830 7.830 8.254 -0.424 RESID 73 (T): N 120.260 120.260 114.849 5.411 RESID 73 (T): HA 4.397 4.397 4.583 -0.186 RESID 73 (T): C 170.462 170.462 173.060 -2.598 RESID 73 (T): CA 59.792 59.792 61.512 -1.720 RESID 73 (T): CB 67.064 67.064 70.330 -3.266 RESID 73 (T): H 8.737 8.737 8.168 0.569 RESID 74 (V): N 123.902 123.902 120.619 3.283 RESID 74 (V): HA 5.110 5.110 4.577 0.533 RESID 74 (V): C 171.930 171.930 174.934 -3.004 RESID 74 (V): CA 57.518 57.518 61.059 -3.541 RESID 74 (V): CB 31.688 31.688 32.888 -1.200 RESID 74 (V): H 7.921 7.921 8.456 -0.535 RESID 75 (W): N 127.148 127.148 125.041 2.107 RESID 75 (W): HA 4.999 4.999 4.969 0.030 RESID 75 (W): C 172.241 172.241 175.236 -2.995 RESID 75 (W): CA 52.870 52.870 54.501 -1.631 RESID 75 (W): CB 30.682 30.682 33.118 -2.436 RESID 75 (W): H 9.143 9.143 8.723 0.420 RESID 76 (R): N 121.619 121.619 119.413 2.206 RESID 76 (R): HA 4.750 4.750 4.416 0.334 RESID 76 (R): CA 53.132 53.132 55.722 -2.590 RESID 76 (R): CB 29.524 29.524 31.670 -2.146 RESID 76 (R): H 8.860 8.860 8.675 0.185 RESID 77 (G): N 110.567 110.567 112.204 -1.637 RESID 77 (G): C 168.772 168.772 171.904 -3.132 RESID 77 (G): CA 43.608 43.608 44.075 -0.467 RESID 77 (G): H 8.122 8.122 7.975 0.147 RESID 78 (Y): N 116.722 116.722 118.825 -2.103 RESID 78 (Y): HA 5.562 5.562 5.587 -0.025 RESID 78 (Y): CA 53.865 53.865 56.703 -2.838 RESID 78 (Y): CB 39.626 39.626 43.543 -3.917 RESID 78 (Y): H 8.867 8.867 8.258 0.609 RESID 79 (L): N 120.628 120.628 121.111 -0.483 RESID 79 (L): HA 5.577 5.577 4.988 0.589 RESID 79 (L): C 174.574 174.574 176.164 -1.590 RESID 79 (L): CA 50.530 50.530 54.612 -4.082 RESID 79 (L): CB 42.181 42.181 44.175 -1.994 RESID 79 (L): H 8.853 8.853 8.417 0.436 RESID 80 (T): N 116.583 116.583 118.002 -1.419 RESID 80 (T): HA 5.573 5.573 4.679 0.894 RESID 80 (T): C 169.369 169.369 173.694 -4.325 RESID 80 (T): CA 56.194 56.194 60.062 -3.869 RESID 80 (T): CB 68.561 68.561 70.714 -2.153 RESID 80 (T): H 9.725 9.725 8.659 1.066 RESID 81 (T): N 113.045 113.045 113.753 -0.708 RESID 81 (T): HA 4.479 4.479 4.305 0.174 RESID 81 (T): C 173.143 173.143 174.090 -0.947 RESID 81 (T): CA 58.641 58.641 61.274 -2.633 RESID 81 (T): CB 67.617 67.617 68.693 -1.076 RESID 81 (T): H 7.320 7.320 8.368 -1.048 RESID 82 (D): N 125.143 125.143 125.424 -0.281 RESID 82 (D): HA 4.443 4.443 4.671 -0.228 RESID 82 (D): CA 51.987 51.987 54.399 -2.412 RESID 82 (D): CB 39.157 39.157 39.718 -0.561 RESID 82 (D): H 8.314 8.314 7.832 0.482 RESID 83 (K): N 119.224 119.224 126.179 -6.955 RESID 83 (K): HA 3.693 3.693 4.086 -0.393 RESID 83 (K): C 174.124 174.124 176.022 -1.898 RESID 83 (K): CA 52.998 52.998 57.093 -4.095 RESID 83 (K): CB 30.318 30.318 31.038 -0.720 RESID 83 (K): H 7.810 7.810 8.305 -0.495 RESID 84 (E): N 119.676 119.676 120.982 -1.306 RESID 84 (E): HA 4.130 4.130 4.351 -0.221 RESID 84 (E): C 173.418 173.418 176.650 -3.232 RESID 84 (E): CA 54.334 54.334 56.202 -1.868 RESID 84 (E): CB 27.270 27.270 30.495 -3.225 RESID 84 (E): H 8.167 8.167 8.716 -0.549 RESID 85 (V): N 118.088 118.088 125.006 -6.918 RESID 85 (V): HA 4.362 4.362 4.236 0.126 RESID 85 (V): CA 56.822 56.822 60.657 -3.834 RESID 85 (V): CB 30.761 30.761 31.499 -0.738 RESID 85 (V): H 6.917 6.917 7.461 -0.544 RESID 87 (G): N 107.536 107.536 111.572 -4.036 RESID 87 (G): C 172.179 172.179 174.392 -2.213 RESID 87 (G): CA 43.267 43.267 44.808 -1.541 RESID 87 (G): H 8.391 8.391 8.575 -0.184 RESID 88 (L): N 118.801 118.801 120.122 -1.321 RESID 88 (L): HA 4.438 4.438 4.226 0.212 RESID 88 (L): CA 52.462 52.462 55.598 -3.136 RESID 88 (L): CB 40.821 40.821 42.203 -1.382 RESID 88 (L): H 7.177 7.177 7.424 -0.247 RESID 89 (V): N 121.225 121.225 121.872 -0.647 RESID 89 (V): HA 4.329 4.329 4.310 0.019 RESID 89 (V): CA 58.514 58.514 60.070 -1.556 RESID 89 (V): CB 31.884 31.884 34.798 -2.914 RESID 89 (V): H 8.753 8.753 7.933 0.820 RESID 90 (L): N 129.266 129.266 124.146 5.120 RESID 90 (L): HA 4.055 4.055 4.377 -0.322 RESID 90 (L): C 171.746 171.746 177.667 -5.921 RESID 90 (L): CA 53.465 53.465 55.433 -1.968 RESID 90 (L): CB 40.119 40.119 42.456 -2.337 RESID 90 (L): H 8.620 8.620 8.462 0.158 RESID 91 (M): N 126.101 126.101 121.441 4.660 RESID 91 (M): HA 4.816 4.816 4.487 0.329 RESID 91 (M): CA 50.407 50.407 56.286 -5.879 RESID 91 (M): CB 28.765 28.765 32.909 -4.144 RESID 91 (M): H 8.290 8.290 8.922 -0.632 RESID 92 (Q): N 122.413 122.413 116.742 5.671 RESID 92 (Q): HA 3.929 3.929 4.208 -0.279 RESID 92 (Q): C 172.421 172.421 174.652 -2.231 RESID 92 (Q): CA 55.740 55.740 57.128 -1.388 RESID 92 (Q): CB 26.456 26.456 29.880 -3.424 RESID 92 (Q): H 8.730 8.730 8.543 0.187 RESID 93 (D): N 112.856 112.856 119.262 -6.406 RESID 93 (D): HA 4.479 4.479 4.587 -0.108 RESID 93 (D): CA 51.111 51.111 54.177 -3.066 RESID 93 (D): CB 38.499 38.499 41.436 -2.937 RESID 93 (D): H 8.557 8.557 8.463 0.094 RESID 94 (L): N 117.181 117.181 119.236 -2.055 RESID 94 (L): HA 5.355 5.355 5.060 0.295 RESID 94 (L): CA 49.765 49.765 53.662 -3.897 RESID 94 (L): CB 44.663 44.663 46.403 -1.740 RESID 94 (L): H 7.141 7.141 7.668 -0.527 RESID 95 (A): N 117.634 117.634 120.868 -3.234 RESID 95 (A): HA 4.536 4.536 4.696 -0.160 RESID 95 (A): C 171.930 171.930 174.754 -2.824 RESID 95 (A): CA 48.787 48.787 51.503 -2.716 RESID 95 (A): CB 20.585 20.585 21.816 -1.231 RESID 95 (A): H 8.338 8.338 7.752 0.586 RESID 96 (F): N 117.026 117.026 118.883 -1.857 RESID 96 (F): HA 5.582 5.582 5.631 -0.049 RESID 96 (F): C 172.303 172.303 176.260 -3.957 RESID 96 (F): CA 54.620 54.620 57.335 -2.715 RESID 96 (F): CB 39.480 39.480 42.196 -2.716 RESID 96 (F): H 9.148 9.148 8.072 1.076 RESID 97 (L): N 125.544 125.544 119.149 6.395 RESID 97 (L): HA 5.507 5.507 4.685 0.822 RESID 97 (L): C 172.103 172.103 174.264 -2.161 RESID 97 (L): CA 50.340 50.340 54.979 -4.639 RESID 97 (L): CB 44.055 44.055 46.751 -2.696 RESID 97 (L): H 9.727 9.727 8.289 1.438 RESID 98 (S): N 119.966 119.966 116.944 3.022 RESID 98 (S): HA 5.017 5.017 4.559 0.458 RESID 98 (S): CA 54.697 54.697 57.198 -2.501 RESID 98 (S): CB 63.504 63.504 64.888 -1.384 RESID 98 (S): H 9.377 9.377 8.131 1.246 RESID 99 (G): N 106.873 106.873 108.266 -1.393 RESID 99 (G): CA 42.725 42.725 45.476 -2.751 RESID 99 (G): H 8.611 8.611 8.579 0.032 RESID 100 (F): N 113.203 113.203 118.267 -5.064 RESID 100 (F): HA 4.573 4.573 5.075 -0.502 RESID 100 (F): CA 49.925 49.925 53.700 -3.775 RESID 100 (F): CB 34.871 34.871 38.771 -3.900 RESID 100 (F): H 6.247 6.247 7.189 -0.942 RESID 101 (P): HA 4.668 4.668 4.815 -0.147 RESID 101 (P): CA 60.482 60.482 61.544 -1.062 RESID 101 (P): CB 29.545 29.545 30.974 -1.429 RESID 102 (P): HA 4.800 4.800 4.591 0.209 RESID 102 (P): C 173.889 173.889 176.904 -3.015 RESID 102 (P): CA 61.121 61.121 64.399 -3.278 RESID 102 (P): CB 28.396 28.396 31.641 -3.245 RESID 103 (T): N 107.723 107.723 109.382 -1.659 RESID 103 (T): HA 4.032 4.032 4.072 -0.040 RESID 103 (T): CA 59.347 59.347 63.592 -4.245 RESID 103 (T): CB 65.694 65.694 68.263 -2.569 RESID 103 (T): H 7.083 7.083 7.916 -0.833 RESID 104 (F): N 120.962 120.962 121.818 -0.856 RESID 104 (F): HA 4.450 4.450 4.988 -0.538 RESID 104 (F): CA 55.302 55.302 56.784 -1.482 RESID 104 (F): CB 36.013 36.013 37.565 -1.552 RESID 104 (F): H 7.658 7.658 7.543 0.115 RESID 105 (K): N 121.498 121.498 120.752 0.746 RESID 105 (K): HA 4.469 4.469 4.563 -0.094 RESID 105 (K): C 172.995 172.995 176.013 -3.018 RESID 105 (K): CA 53.096 53.096 55.947 -2.851 RESID 105 (K): CB 32.327 32.327 33.478 -1.151 RESID 105 (K): H 8.578 8.578 8.130 0.448 RESID 106 (E): N 116.935 116.935 120.494 -3.559 RESID 106 (E): HA 4.870 4.870 4.618 0.252 RESID 106 (E): CA 51.743 51.743 55.447 -3.704 RESID 106 (E): CB 30.364 30.364 31.731 -1.367 RESID 106 (E): H 7.630 7.630 7.599 0.031 RESID 107 (T): N 119.621 119.621 121.167 -1.546 RESID 107 (T): HA 4.079 4.079 4.008 0.071 RESID 107 (T): CA 65.559 65.559 65.403 0.156 RESID 107 (T): CB 64.256 64.256 68.980 -4.723 RESID 107 (T): H 8.999 8.999 8.721 0.278 RESID 108 (N): N 118.158 118.158 115.919 2.239 RESID 108 (N): HA 4.325 4.325 4.529 -0.204 RESID 108 (N): C 174.526 174.526 176.269 -1.743 RESID 108 (N): CA 53.805 53.805 55.489 -1.684 RESID 108 (N): CB 35.373 35.373 38.336 -2.963 RESID 108 (N): H 8.955 8.955 8.734 0.221 RESID 109 (Q): N 117.945 117.945 119.802 -1.857 RESID 109 (Q): HA 4.061 4.061 4.166 -0.105 RESID 109 (Q): C 175.146 175.146 178.100 -2.954 RESID 109 (Q): CA 55.349 55.349 58.805 -3.456 RESID 109 (Q): CB 26.637 26.637 29.277 -2.640 RESID 109 (Q): H 7.373 7.373 7.447 -0.074 RESID 110 (L): N 117.444 117.444 116.678 0.766 RESID 110 (L): HA 3.638 3.638 4.173 -0.535 RESID 110 (L): C 174.946 174.946 178.790 -3.844 RESID 110 (L): CA 54.047 54.047 56.696 -2.649 RESID 110 (L): CB 39.059 39.059 39.770 -0.711 RESID 110 (L): H 6.911 6.911 7.671 -0.760 RESID 111 (K): N 117.394 117.394 119.563 -2.169 RESID 111 (K): HA 3.486 3.486 3.920 -0.434 RESID 111 (K): CA 57.653 57.653 59.099 -1.446 RESID 111 (K): CB 30.445 30.445 32.285 -1.840 RESID 111 (K): H 8.114 8.114 7.637 0.477 RESID 112 (T): N 107.342 107.342 106.522 0.820 RESID 112 (T): HA 4.087 4.087 4.454 -0.367 RESID 112 (T): C 172.243 172.243 175.677 -3.434 RESID 112 (T): CA 61.479 61.479 62.882 -1.403 RESID 112 (T): CB 66.694 66.694 69.712 -3.018 RESID 112 (T): H 7.261 7.261 7.796 -0.535 RESID 113 (K): N 118.725 118.725 120.226 -1.501 RESID 113 (K): HA 4.470 4.470 4.480 -0.010 RESID 113 (K): C 173.361 173.361 176.325 -2.964 RESID 113 (K): CA 51.574 51.574 55.795 -4.221 RESID 113 (K): CB 30.634 30.634 33.911 -3.277 RESID 113 (K): H 7.190 7.190 7.865 -0.675 RESID 114 (L): N 119.469 119.469 122.663 -3.194 RESID 114 (L): HA 4.140 4.140 4.339 -0.199 RESID 114 (L): CA 50.674 50.674 53.129 -2.455 RESID 114 (L): CB 39.043 39.043 41.586 -2.543 RESID 114 (L): H 7.116 7.116 7.410 -0.294 RESID 115 (P): HA 4.572 4.572 4.543 0.029 RESID 115 (P): C 175.325 175.325 178.093 -2.768 RESID 115 (P): CA 60.048 60.048 62.205 -2.157 RESID 115 (P): CB 29.583 29.583 32.648 -3.065 RESID 116 (E): N 125.753 125.753 121.771 3.982 RESID 116 (E): HA 4.115 4.115 3.887 0.228 RESID 116 (E): CA 56.958 56.958 60.337 -3.379 RESID 116 (E): CB 26.981 26.981 29.213 -2.232 RESID 116 (E): H 9.130 9.130 9.036 0.094 RESID 117 (N): N 115.318 115.318 115.693 -0.375 RESID 117 (N): HA 4.375 4.375 4.533 -0.158 RESID 117 (N): C 172.675 172.675 175.827 -3.152 RESID 117 (N): CA 52.663 52.663 54.824 -2.161 RESID 117 (N): CB 34.637 34.637 38.448 -3.811 RESID 117 (N): H 8.767 8.767 8.448 0.319 RESID 118 (L): N 117.316 117.316 118.374 -1.058 RESID 118 (L): HA 4.347 4.347 4.656 -0.309 RESID 118 (L): CA 53.577 53.577 55.029 -1.452 RESID 118 (L): CB 41.273 41.273 42.767 -1.494 RESID 118 (L): H 7.445 7.445 7.682 -0.237 RESID 119 (S): N 113.505 113.505 113.223 0.282 RESID 119 (S): HA 3.871 3.871 4.615 -0.744 RESID 119 (S): C 172.947 172.947 174.697 -1.750 RESID 119 (S): CA 58.516 58.516 58.267 0.249 RESID 119 (S): CB 60.179 60.179 63.938 -3.759 RESID 119 (S): H 8.545 8.545 7.816 0.729 RESID 120 (S): N 111.486 111.486 115.946 -4.460 RESID 120 (S): HA 4.345 4.345 4.450 -0.105 RESID 120 (S): CA 57.020 57.020 59.446 -2.425 RESID 120 (S): CB 60.870 60.870 63.637 -2.767 RESID 120 (S): H 7.889 7.889 8.381 -0.492 RESID 121 (K): N 118.294 118.294 118.715 -0.421 RESID 121 (K): HA 4.615 4.615 4.485 0.130 RESID 121 (K): C 173.510 173.510 174.438 -0.928 RESID 121 (K): CA 54.200 54.200 56.005 -1.804 RESID 121 (K): CB 33.891 33.891 33.464 0.427 RESID 121 (K): H 7.632 7.632 8.308 -0.676 RESID 122 (V): N 110.300 110.300 115.168 -4.868 RESID 122 (V): HA 5.213 5.213 5.034 0.179 RESID 122 (V): CA 55.452 55.452 59.422 -3.970 RESID 122 (V): CB 33.601 33.601 35.420 -1.819 RESID 122 (V): H 7.308 7.308 7.309 -0.001 RESID 123 (K): N 119.285 119.285 118.546 0.739 RESID 123 (K): HA 4.556 4.556 4.603 -0.047 RESID 123 (K): C 173.165 173.165 174.741 -1.576 RESID 123 (K): CA 51.695 51.695 54.487 -2.792 RESID 123 (K): CB 32.894 32.894 35.466 -2.572 RESID 123 (K): H 8.740 8.740 7.960 0.780 RESID 124 (L): N 126.921 126.921 122.723 4.198 RESID 124 (L): HA 4.127 4.127 4.186 -0.059 RESID 124 (L): C 172.462 172.462 176.291 -3.829 RESID 124 (L): CA 52.549 52.549 55.690 -3.141 RESID 124 (L): CB 39.328 39.328 41.845 -2.517 RESID 124 (L): H 9.050 9.050 8.665 0.385 RESID 125 (L): N 126.099 126.099 116.461 9.638 RESID 125 (L): HA 4.317 4.317 4.782 -0.465 RESID 125 (L): C 173.981 173.981 176.458 -2.477 RESID 125 (L): CA 53.464 53.464 54.243 -0.779 RESID 125 (L): CB 39.649 39.649 43.079 -3.430 RESID 125 (L): H 8.681 8.681 7.751 0.930 RESID 126 (Q): N 113.030 113.030 122.076 -9.046 RESID 126 (Q): HA 4.371 4.371 4.831 -0.460 RESID 126 (Q): CA 52.134 52.134 54.297 -2.163 RESID 126 (Q): CB 31.027 31.027 30.863 0.164 RESID 126 (Q): H 7.044 7.044 7.568 -0.524 RESID 127 (L): N 126.206 126.206 127.540 -1.334 RESID 127 (L): HA 4.475 4.475 4.634 -0.159 RESID 127 (L): CA 52.003 52.003 54.159 -2.156 RESID 127 (L): CB 42.676 42.676 43.968 -1.292 RESID 127 (L): H 8.423 8.423 8.760 -0.337 RESID 128 (Y): N 127.886 127.886 119.996 7.890 RESID 128 (Y): HA 4.921 4.921 4.786 0.135 RESID 128 (Y): CA 54.184 54.184 56.459 -2.275 RESID 128 (Y): CB 34.272 34.272 40.339 -6.067 RESID 128 (Y): H 9.060 9.060 8.444 0.616 RESID 129 (S): N 120.191 120.191 116.432 3.759 RESID 129 (S): HA 4.039 4.039 4.367 -0.328 RESID 129 (S): CA 52.327 52.327 58.748 -6.421 RESID 129 (S): CB 60.236 60.236 62.767 -2.531 RESID 129 (S): H 8.673 8.673 8.560 0.113 RESID 130 (E): N 121.619 121.619 123.506 -1.887 RESID 130 (E): HA 4.197 4.197 4.012 0.185 RESID 130 (E): C 174.506 174.506 175.238 -0.732 RESID 130 (E): CA 56.326 56.326 57.200 -0.874 RESID 130 (E): CB 26.352 26.352 28.399 -2.047 RESID 130 (E): H 9.215 9.215 8.730 0.485 RESID 131 (A): N 119.654 119.654 122.278 -2.624 RESID 131 (A): HA 4.445 4.445 4.650 -0.205 RESID 131 (A): C 173.627 173.627 176.553 -2.926 RESID 131 (A): CA 48.899 48.899 51.812 -2.913 RESID 131 (A): CB 17.914 17.914 21.079 -3.165 RESID 131 (A): H 7.482 7.482 7.600 -0.118 RESID 132 (S): N 112.146 112.146 113.702 -1.556 RESID 132 (S): HA 3.798 3.798 4.895 -1.097 RESID 132 (S): C 170.185 170.185 172.662 -2.477 RESID 132 (S): CA 56.274 56.274 57.877 -1.603 RESID 132 (S): CB 58.940 58.940 63.570 -4.630 RESID 132 (S): H 7.971 7.971 8.460 -0.489 RESID 133 (V): N 113.757 113.757 120.414 -6.657 RESID 133 (V): HA 5.276 5.276 4.654 0.622 RESID 133 (V): C 171.163 171.163 173.819 -2.656 RESID 133 (V): CA 56.800 56.800 60.629 -3.829 RESID 133 (V): CB 34.311 34.311 35.141 -0.830 RESID 133 (V): H 7.553 7.553 7.621 -0.068 RESID 134 (A): N 125.522 125.522 125.545 -0.023 RESID 134 (A): HA 5.484 5.484 5.134 0.350 RESID 134 (A): CA 47.415 47.415 50.223 -2.808 RESID 134 (A): CB 20.194 20.194 22.890 -2.696 RESID 134 (A): H 9.717 9.717 8.105 1.612 RESID 135 (L): N 124.257 124.257 119.272 4.985 RESID 135 (L): HA 4.671 4.671 5.034 -0.363 RESID 135 (L): CA 63.200 63.200 53.192 10.008 RESID 135 (L): CB 42.726 42.726 45.524 -2.798 RESID 135 (L): H 8.939 8.939 8.730 0.209 RESID 136 (L): N 125.422 125.422 122.859 2.563 RESID 136 (L): HA 4.979 4.979 4.935 0.044 RESID 136 (L): C 171.568 171.568 174.858 -3.290 RESID 136 (L): CA 49.953 49.953 53.243 -3.290 RESID 136 (L): CB 42.798 42.798 46.232 -3.434 RESID 136 (L): H 9.236 9.236 8.914 0.322 RESID 137 (K): N 120.142 120.142 121.664 -1.522 RESID 137 (K): HA 5.012 5.012 4.658 0.354 RESID 137 (K): CA 51.398 51.398 54.304 -2.906 RESID 137 (K): CB 33.145 33.145 34.064 -0.919 RESID 137 (K): H 8.807 8.807 8.581 0.226 RESID 138 (L): N 128.557 128.557 123.828 4.729 RESID 138 (L): HA 4.273 4.273 4.675 -0.402 RESID 138 (L): C 173.512 173.512 176.576 -3.064 RESID 138 (L): CA 52.289 52.289 55.015 -2.726 RESID 138 (L): CB 39.208 39.208 42.500 -3.292 RESID 138 (L): H 8.717 8.717 8.096 0.621 RESID 139 (N): N 122.417 122.417 118.820 3.597 RESID 139 (N): HA 4.332 4.332 4.785 -0.453 RESID 139 (N): C 173.325 173.325 174.346 -1.021 RESID 139 (N): CA 52.778 52.778 52.661 0.117 RESID 139 (N): CB 34.957 34.957 40.235 -5.278 RESID 139 (N): H 8.156 8.156 8.518 -0.362 RESID 140 (N): N 117.053 117.053 115.968 1.085 RESID 140 (N): HA 5.035 5.035 4.993 0.042 RESID 140 (N): CA 47.711 47.711 50.909 -3.198 RESID 140 (N): CB 37.855 37.855 40.471 -2.616 RESID 140 (N): H 9.065 9.065 7.650 1.415 RESID 141 (P): HA 4.204 4.204 4.246 -0.042 RESID 141 (P): CA 62.720 62.720 63.635 -0.915 RESID 141 (P): CB 28.283 28.283 31.529 -3.246 RESID 142 (K): N 116.432 116.432 121.539 -5.107 RESID 142 (K): HA 4.207 4.207 4.062 0.145 RESID 142 (K): C 175.296 175.296 176.066 -0.770 RESID 142 (K): CA 55.710 55.710 57.374 -1.664 RESID 142 (K): CB 29.504 29.504 32.393 -2.889 RESID 142 (K): H 8.096 8.096 7.629 0.467 RESID 143 (D): N 118.624 118.624 119.968 -1.344 RESID 143 (D): HA 4.578 4.578 4.356 0.222 RESID 143 (D): CA 53.559 53.559 55.398 -1.839 RESID 143 (D): CB 38.271 38.271 38.583 -0.312 RESID 143 (D): H 8.263 8.263 8.730 -0.467 RESID 144 (F): N 120.181 120.181 120.255 -0.074 RESID 144 (F): HA 3.794 3.794 4.456 -0.662 RESID 144 (F): CA 60.081 60.081 60.214 -0.133 RESID 144 (F): CB 36.538 36.538 40.506 -3.968 RESID 144 (F): H 7.802 7.802 7.951 -0.149 RESID 145 (Q): N 116.568 116.568 119.933 -3.365 RESID 145 (Q): HA 3.996 3.996 3.449 0.547 RESID 145 (Q): C 175.416 175.416 177.971 -2.555 RESID 145 (Q): CA 56.261 56.261 59.356 -3.095 RESID 145 (Q): CB 25.574 25.574 28.501 -2.927 RESID 145 (Q): H 8.160 8.160 8.873 -0.713 RESID 146 (E): N 118.425 118.425 119.410 -0.985 RESID 146 (E): HA 4.079 4.079 4.062 0.017 RESID 146 (E): C 176.044 176.044 178.596 -2.552 RESID 146 (E): CA 55.748 55.748 58.926 -3.178 RESID 146 (E): CB 27.020 27.020 28.601 -1.581 RESID 146 (E): H 7.687 7.687 8.299 -0.612 RESID 147 (L): N 119.274 119.274 120.951 -1.677 RESID 147 (L): HA 3.974 3.974 4.198 -0.224 RESID 147 (L): CA 54.492 54.492 57.724 -3.232 RESID 147 (L): CB 39.483 39.483 41.770 -2.287 RESID 147 (L): H 7.906 7.906 7.992 -0.086 RESID 148 (N): N 115.796 115.796 115.491 0.305 RESID 148 (N): HA 4.416 4.416 4.424 -0.008 RESID 148 (N): CA 51.937 51.937 55.865 -3.928 RESID 148 (N): CB 37.015 37.015 38.564 -1.549 RESID 148 (N): H 7.831 7.831 8.145 -0.314 RESID 149 (K): N 118.676 118.676 116.548 2.128 RESID 149 (K): HA 4.213 4.213 4.450 -0.237 RESID 149 (K): CA 54.505 54.505 55.087 -0.583 RESID 149 (K): CB 30.369 30.369 32.223 -1.854 RESID 149 (K): H 7.563 7.563 7.566 -0.003 RESID 150 (Q): N 119.042 119.042 119.603 -0.561 RESID 150 (Q): HA 4.244 4.244 4.350 -0.106 RESID 150 (Q): CA 53.800 53.800 56.446 -2.646 RESID 150 (Q): CB 26.378 26.378 29.815 -3.437 RESID 150 (Q): H 7.916 7.916 7.618 0.298 RESID 151 (T): N 113.584 113.584 113.350 0.234 RESID 151 (T): HA 4.249 4.249 4.449 -0.200 RESID 151 (T): CA 60.157 60.157 61.714 -1.557 RESID 151 (T): CB 66.718 66.718 68.852 -2.134 RESID 151 (T): H 8.035 8.035 8.320 -0.285 RESID 152 (K): N 121.773 121.773 122.477 -0.704 RESID 152 (K): HA 4.262 4.262 4.399 -0.137 RESID 152 (K): C 174.612 174.612 176.105 -1.493 RESID 152 (K): CA 54.295 54.295 55.972 -1.677 RESID 152 (K): CB 30.028 30.028 33.056 -3.028 RESID 152 (K): H 8.072 8.072 7.998 0.074 RESID 153 (K): N 119.573 119.573 120.563 -0.990 RESID 153 (K): HA 4.217 4.217 4.253 -0.036 RESID 153 (K): C 173.729 173.729 176.229 -2.500 RESID 153 (K): CA 54.498 54.498 57.509 -3.011 RESID 153 (K): CB 29.906 29.906 31.910 -2.004 RESID 153 (K): H 8.035 8.035 8.358 -0.323 RESID 154 (N): N 116.954 116.954 122.079 -5.125 RESID 154 (N): HA 4.769 4.769 4.744 0.025 RESID 154 (N): CA 51.500 51.500 53.571 -2.071 RESID 154 (N): CB 36.417 36.417 40.499 -4.082 RESID 154 (N): H 8.115 8.115 8.695 -0.580 RESID 155 (M): N 121.588 121.588 120.853 0.735 RESID 155 (M): HA 4.728 4.728 4.756 -0.028 RESID 155 (M): C 171.622 171.622 174.722 -3.100 RESID 155 (M): CA 52.041 52.041 55.046 -3.005 RESID 155 (M): CB 31.515 31.515 34.793 -3.278 RESID 155 (M): H 8.247 8.247 8.021 0.226 RESID 156 (T): N 112.525 112.525 114.832 -2.307 RESID 156 (T): HA 5.246 5.246 5.319 -0.073 RESID 156 (T): C 171.869 171.869 173.390 -1.521 RESID 156 (T): CA 57.090 57.090 60.449 -3.359 RESID 156 (T): CB 70.166 70.166 71.645 -1.479 RESID 156 (T): H 7.868 7.868 8.466 -0.598 RESID 157 (I): N 118.302 118.302 121.194 -2.892 RESID 157 (I): HA 4.239 4.239 4.411 -0.172 RESID 157 (I): C 172.628 172.628 175.204 -2.576 RESID 157 (I): CA 59.052 59.052 60.748 -1.696 RESID 157 (I): CB 39.243 39.243 41.656 -2.413 RESID 157 (I): H 8.386 8.386 8.739 -0.353 RESID 158 (D): N 128.218 128.218 126.179 2.039 RESID 158 (D): HA 4.337 4.337 4.416 -0.079 RESID 158 (D): C 173.321 173.321 176.112 -2.791 RESID 158 (D): CA 52.762 52.762 56.365 -3.603 RESID 158 (D): CB 37.115 37.115 40.727 -3.612 RESID 158 (D): H 9.300 9.300 8.951 0.349 RESID 159 (G): N 102.560 102.560 102.464 0.096 RESID 159 (G): CA 42.883 42.883 44.708 -1.825 RESID 159 (G): H 8.469 8.469 7.925 0.544 RESID 160 (K): N 121.770 121.770 122.400 -0.630 RESID 160 (K): HA 4.566 4.566 4.552 0.014 RESID 160 (K): C 172.868 172.868 175.322 -2.454 RESID 160 (K): CA 52.688 52.688 55.782 -3.094 RESID 160 (K): CB 30.130 30.130 33.892 -3.762 RESID 160 (K): H 8.034 8.034 7.907 0.127 RESID 161 (E): N 123.150 123.150 120.231 2.919 RESID 161 (E): HA 4.266 4.266 5.121 -0.855 RESID 161 (E): C 173.610 173.610 176.026 -2.416 RESID 161 (E): CA 54.388 54.388 55.292 -0.904 RESID 161 (E): CB 28.018 28.018 31.809 -3.791 RESID 161 (E): H 8.551 8.551 8.357 0.194 RESID 162 (L): N 123.255 123.255 120.175 3.080 RESID 162 (L): HA 4.939 4.939 4.721 0.218 RESID 162 (L): C 173.609 173.609 176.291 -2.682 RESID 162 (L): CA 50.918 50.918 53.759 -2.841 RESID 162 (L): CB 41.030 41.030 45.817 -4.787 RESID 162 (L): H 8.332 8.332 8.000 0.332 RESID 163 (T): N 115.587 115.587 113.651 1.936 RESID 163 (T): HA 4.536 4.536 4.669 -0.133 RESID 163 (T): C 170.428 170.428 173.552 -3.124 RESID 163 (T): CA 59.334 59.334 61.735 -2.401 RESID 163 (T): CB 68.883 68.883 71.263 -2.380 RESID 163 (T): H 8.541 8.541 7.976 0.565 RESID 164 (I): N 127.058 127.058 124.332 2.726 RESID 164 (I): HA 5.164 5.164 4.185 0.979 RESID 164 (I): CA 56.814 56.814 60.748 -3.934 RESID 164 (I): CB 37.130 37.130 39.645 -2.515 RESID 164 (I): H 8.871 8.871 8.535 0.336 RESID 165 (S): N 122.727 122.727 120.076 2.651 RESID 165 (S): HA 5.305 5.305 4.841 0.464 RESID 165 (S): CA 53.505 53.505 54.880 -1.375 RESID 165 (S): CB 61.937 61.937 64.453 -2.516 RESID 165 (S): H 9.327 9.327 8.463 0.864 RESID 166 (P): HA 4.320 4.320 4.426 -0.106 RESID 166 (P): C 170.973 170.973 175.403 -4.430 RESID 166 (P): CA 60.363 60.363 62.439 -2.076 RESID 166 (P): CB 29.866 29.866 31.962 -2.096 RESID 167 (A): N 120.909 120.909 121.586 -0.677 RESID 167 (A): HA 4.809 4.809 4.589 0.220 RESID 167 (A): CA 47.629 47.629 52.033 -4.404 RESID 167 (A): CB 20.021 20.021 21.193 -1.172 RESID 167 (A): H 8.258 8.258 7.769 0.489 RESID 168 (Y): N 117.928 117.928 121.232 -3.304 RESID 168 (Y): HA 5.123 5.123 5.071 0.052 RESID 168 (Y): C 171.450 171.450 174.822 -3.372 RESID 168 (Y): CA 53.412 53.412 55.157 -1.744 RESID 168 (Y): CB 40.023 40.023 41.499 -1.476 RESID 168 (Y): H 8.300 8.300 7.807 0.493 RESID 169 (L): N 123.466 123.466 122.461 1.005 RESID 169 (L): HA 5.030 5.030 4.667 0.363 RESID 169 (L): C 172.024 172.024 174.504 -2.480 RESID 169 (L): CA 51.286 51.286 54.129 -2.843 RESID 169 (L): CB 42.944 42.944 43.217 -0.273 RESID 169 (L): H 9.295 9.295 8.817 0.478 RESID 170 (L): N 126.697 126.697 127.176 -0.479 RESID 170 (L): HA 4.618 4.618 4.399 0.219 RESID 170 (L): CA 50.887 50.887 53.463 -2.576 RESID 170 (L): CB 42.678 42.678 45.782 -3.104 RESID 170 (L): H 8.660 8.660 8.118 0.542 RESID 171 (W): N 124.921 124.921 119.842 5.079 RESID 171 (W): HA 5.088 5.088 5.094 -0.006 RESID 171 (W): C 172.381 172.381 175.385 -3.004 RESID 171 (W): CA 54.029 54.029 54.667 -0.638 RESID 171 (W): CB 28.203 28.203 30.966 -2.763 RESID 171 (W): H 8.373 8.373 8.044 0.329 N HA C CA CB H RESID 6 (L): -3.569 0.439 -3.324 -2.738 -1.648 0.068 RESID 7 (V): 0.234 0.614 -1.840 -3.604 -2.424 1.053 RESID 8 (L): 1.137 0.131 -4.279 -0.719 -2.004 1.292 RESID 9 (D): 0.999 0.196 ----- -3.511 0.757 0.098 RESID 10 (P): ----- 0.836 -2.320 -1.271 -0.192 ----- RESID 11 (A): -3.806 -0.340 -0.046 -2.340 -2.423 -0.501 RESID 12 (L): -3.967 -0.249 ----- -2.647 -2.844 0.178 RESID 13 (P): ----- -0.182 ----- -1.799 -2.626 ----- RESID 14 (A): 2.717 -0.242 -2.156 -1.719 -1.819 0.109 RESID 15 (N): -3.762 -0.286 -2.355 -1.856 -3.864 -0.010 RESID 16 (I): -0.273 -0.105 ----- -2.963 -4.321 -0.379 RESID 17 (T): 6.903 0.144 -2.462 -2.825 -1.970 0.655 RESID 18 (L): -0.687 -0.148 -0.527 -1.779 -2.218 -0.118 RESID 19 (K): -0.744 -0.392 ----- -1.193 -3.793 0.381 RESID 20 (D): -4.298 0.109 -3.253 -4.785 -1.384 -0.067 RESID 21 (L): -0.718 -0.054 ----- -2.896 -2.402 -0.705 RESID 23 (S): -4.856 -0.080 ----- -3.405 -2.933 -0.166 RESID 24 (L): 1.719 0.052 ----- -2.846 -1.111 -0.069 RESID 25 (Y): 1.766 -0.306 ----- -2.903 -1.440 0.303 RESID 26 (P): ----- 0.095 -0.993 -1.936 -2.491 ----- RESID 27 (S): -0.834 0.309 ----- -1.105 -2.178 0.544 RESID 28 (F): 3.097 0.035 ----- -4.499 -7.796 0.656 RESID 29 (H): -1.429 -0.099 -4.203 -0.852 -2.320 -0.110 RESID 30 (S): -1.597 0.205 -1.371 -2.348 -1.809 -0.068 RESID 31 (A): 3.155 -1.177 ----- -0.288 -4.295 0.300 RESID 32 (S): -2.513 0.046 -2.142 -3.593 -1.695 0.332 RESID 33 (D): -0.893 -0.280 -2.694 -2.193 -2.223 -0.106 RESID 34 (I): -3.869 0.241 -3.024 -3.298 -2.884 0.378 RESID 35 (F): 0.867 -0.112 ----- -2.760 -2.409 0.041 RESID 36 (N): -0.394 0.668 ----- -3.419 -3.732 -0.019 RESID 37 (V): -2.743 0.005 -2.031 -3.409 -1.441 0.078 RESID 38 (A): 3.795 -0.203 ----- -1.247 -3.884 0.594 RESID 39 (K): 3.261 -0.451 ----- -2.124 -2.376 0.429 RESID 40 (P): ----- -0.261 -2.031 -2.533 -2.611 ----- RESID 41 (K): -0.026 -0.529 ----- -0.968 -4.232 0.527 RESID 42 (N): -4.375 -0.165 ----- -1.688 -2.483 -0.136 RESID 43 (P): ----- 0.019 -3.190 -1.615 -2.748 ----- RESID 44 (S): 0.169 0.001 ----- -2.944 -2.995 -0.660 RESID 45 (T): 0.128 0.165 -3.750 -3.165 -2.024 0.387 RESID 46 (N): -6.896 0.632 -2.219 -4.704 -0.521 -0.429 RESID 47 (V): -2.437 -0.127 -1.109 -1.782 -2.865 0.173 RESID 48 (S): 2.042 0.668 ----- -1.917 -3.430 0.555 RESID 49 (V): 6.522 0.316 -2.754 -2.775 -5.276 0.856 RESID 50 (V): 3.747 -0.313 -2.440 -2.075 -5.636 1.044 RESID 51 (V): 3.445 -0.102 ----- -2.854 -3.574 -0.082 RESID 52 (F): 0.168 -0.209 ----- 1.837 -1.053 -0.415 RESID 53 (D): -3.078 0.178 -2.210 -2.745 -2.534 0.594 RESID 54 (S): -0.674 0.288 ----- -3.729 -1.243 -0.393 RESID 55 (T): 4.899 -0.039 -2.936 -1.817 -2.629 0.415 RESID 56 (K): 2.599 -0.006 -2.154 -2.427 -2.564 0.711 RESID 57 (D): 1.178 -0.458 ----- -0.295 -5.743 -0.331 RESID 58 (V): -0.876 -0.090 ----- -4.247 -3.076 -0.758 RESID 59 (E): 2.263 0.006 ----- -2.744 -2.740 0.484 RESID 60 (D): 1.189 -0.012 ----- -2.383 -2.939 0.186 RESID 61 (A): 1.219 0.177 -1.893 -1.976 -0.161 -0.159 RESID 62 (H): -0.029 -0.287 ----- -1.278 0.271 0.253 RESID 63 (S): 2.783 -0.268 -1.753 1.343 -2.244 0.933 RESID 64 (G): -2.630 ----- ----- -2.452 ----- -0.129 RESID 65 (L): -0.938 -0.391 ----- -0.574 -0.475 -0.214 RESID 66 (L): 1.784 -0.142 ----- -0.964 -3.183 0.736 RESID 67 (K): -2.270 0.221 ----- -3.583 -0.953 -0.600 RESID 68 (G): -5.150 ----- -3.944 -2.363 ----- -0.765 RESID 69 (N): -0.577 0.033 -2.114 -3.185 -2.921 0.231 RESID 70 (S): 2.814 -0.211 -0.132 -1.894 -3.982 0.676 RESID 71 (R): 2.077 -0.324 ----- -0.993 -2.042 -0.149 RESID 72 (Q): 0.403 -0.027 -1.217 -2.273 -3.563 -0.424 RESID 73 (T): 5.411 -0.186 -2.598 -1.720 -3.266 0.569 RESID 74 (V): 3.283 0.533 -3.004 -3.541 -1.200 -0.535 RESID 75 (W): 2.107 0.030 -2.995 -1.631 -2.436 0.420 RESID 76 (R): 2.206 0.334 ----- -2.590 -2.146 0.185 RESID 77 (G): -1.637 ----- -3.132 -0.467 ----- 0.147 RESID 78 (Y): -2.103 -0.025 ----- -2.838 -3.917 0.609 RESID 79 (L): -0.483 0.589 -1.590 -4.082 -1.994 0.436 RESID 80 (T): -1.419 0.894 -4.325 -3.869 -2.153 1.066 RESID 81 (T): -0.708 0.174 -0.947 -2.633 -1.076 -1.048 RESID 82 (D): -0.281 -0.228 ----- -2.412 -0.561 0.482 RESID 83 (K): -6.955 -0.393 -1.898 -4.095 -0.720 -0.495 RESID 84 (E): -1.306 -0.221 -3.232 -1.868 -3.225 -0.549 RESID 85 (V): -6.918 0.126 ----- -3.834 -0.738 -0.544 RESID 87 (G): -4.036 ----- -2.213 -1.541 ----- -0.184 RESID 88 (L): -1.321 0.212 ----- -3.136 -1.382 -0.247 RESID 89 (V): -0.647 0.019 ----- -1.556 -2.914 0.820 RESID 90 (L): 5.120 -0.322 -5.921 -1.968 -2.337 0.158 RESID 91 (M): 4.660 0.329 ----- -5.879 -4.144 -0.632 RESID 92 (Q): 5.671 -0.279 -2.231 -1.388 -3.424 0.187 RESID 93 (D): -6.406 -0.108 ----- -3.066 -2.937 0.094 RESID 94 (L): -2.055 0.295 ----- -3.897 -1.740 -0.527 RESID 95 (A): -3.234 -0.160 -2.824 -2.716 -1.231 0.586 RESID 96 (F): -1.857 -0.049 -3.957 -2.715 -2.716 1.076 RESID 97 (L): 6.395 0.822 -2.161 -4.639 -2.696 1.438 RESID 98 (S): 3.022 0.458 ----- -2.501 -1.384 1.246 RESID 99 (G): -1.393 ----- ----- -2.751 ----- 0.032 RESID 100 (F): -5.064 -0.502 ----- -3.775 -3.900 -0.942 RESID 101 (P): ----- -0.147 ----- -1.062 -1.429 ----- RESID 102 (P): ----- 0.209 -3.015 -3.278 -3.245 ----- RESID 103 (T): -1.659 -0.040 ----- -4.245 -2.569 -0.833 RESID 104 (F): -0.856 -0.538 ----- -1.482 -1.552 0.115 RESID 105 (K): 0.746 -0.094 -3.018 -2.851 -1.151 0.448 RESID 106 (E): -3.559 0.252 ----- -3.704 -1.367 0.031 RESID 107 (T): -1.546 0.071 ----- 0.156 -4.723 0.278 RESID 108 (N): 2.239 -0.204 -1.743 -1.684 -2.963 0.221 RESID 109 (Q): -1.857 -0.105 -2.954 -3.456 -2.640 -0.074 RESID 110 (L): 0.766 -0.535 -3.844 -2.649 -0.711 -0.760 RESID 111 (K): -2.169 -0.434 ----- -1.446 -1.840 0.477 RESID 112 (T): 0.820 -0.367 -3.434 -1.403 -3.018 -0.535 RESID 113 (K): -1.501 -0.010 -2.964 -4.221 -3.277 -0.675 RESID 114 (L): -3.194 -0.199 ----- -2.455 -2.543 -0.294 RESID 115 (P): ----- 0.029 -2.768 -2.157 -3.065 ----- RESID 116 (E): 3.982 0.228 ----- -3.379 -2.232 0.094 RESID 117 (N): -0.375 -0.158 -3.152 -2.161 -3.811 0.319 RESID 118 (L): -1.058 -0.309 ----- -1.452 -1.494 -0.237 RESID 119 (S): 0.282 -0.744 -1.750 0.249 -3.759 0.729 RESID 120 (S): -4.460 -0.105 ----- -2.425 -2.767 -0.492 RESID 121 (K): -0.421 0.130 -0.928 -1.804 0.427 -0.676 RESID 122 (V): -4.868 0.179 ----- -3.970 -1.819 -0.001 RESID 123 (K): 0.739 -0.047 -1.576 -2.792 -2.572 0.780 RESID 124 (L): 4.198 -0.059 -3.829 -3.141 -2.517 0.385 RESID 125 (L): 9.638 -0.465 -2.477 -0.779 -3.430 0.930 RESID 126 (Q): -9.046 -0.460 ----- -2.163 0.164 -0.524 RESID 127 (L): -1.334 -0.159 ----- -2.156 -1.292 -0.337 RESID 128 (Y): 7.890 0.135 ----- -2.275 -6.067 0.616 RESID 129 (S): 3.759 -0.328 ----- -6.421 -2.531 0.113 RESID 130 (E): -1.887 0.185 -0.732 -0.874 -2.047 0.485 RESID 131 (A): -2.624 -0.205 -2.926 -2.913 -3.165 -0.118 RESID 132 (S): -1.556 -1.097 -2.477 -1.603 -4.630 -0.489 RESID 133 (V): -6.657 0.622 -2.656 -3.829 -0.830 -0.068 RESID 134 (A): -0.023 0.350 ----- -2.808 -2.696 1.612 RESID 135 (L): 4.985 -0.363 ----- 10.008 -2.798 0.209 RESID 136 (L): 2.563 0.044 -3.290 -3.290 -3.434 0.322 RESID 137 (K): -1.522 0.354 ----- -2.906 -0.919 0.226 RESID 138 (L): 4.729 -0.402 -3.064 -2.726 -3.292 0.621 RESID 139 (N): 3.597 -0.453 -1.021 0.117 -5.278 -0.362 RESID 140 (N): 1.085 0.042 ----- -3.198 -2.616 1.415 RESID 141 (P): ----- -0.042 ----- -0.915 -3.246 ----- RESID 142 (K): -5.107 0.145 -0.770 -1.664 -2.889 0.467 RESID 143 (D): -1.344 0.222 ----- -1.839 -0.312 -0.467 RESID 144 (F): -0.074 -0.662 ----- -0.133 -3.968 -0.149 RESID 145 (Q): -3.365 0.547 -2.555 -3.095 -2.927 -0.713 RESID 146 (E): -0.985 0.017 -2.552 -3.178 -1.581 -0.612 RESID 147 (L): -1.677 -0.224 ----- -3.232 -2.287 -0.086 RESID 148 (N): 0.305 -0.008 ----- -3.928 -1.549 -0.314 RESID 149 (K): 2.128 -0.237 ----- -0.583 -1.854 -0.003 RESID 150 (Q): -0.561 -0.106 ----- -2.646 -3.437 0.298 RESID 151 (T): 0.234 -0.200 ----- -1.557 -2.134 -0.285 RESID 152 (K): -0.704 -0.137 -1.493 -1.677 -3.028 0.074 RESID 153 (K): -0.990 -0.036 -2.500 -3.011 -2.004 -0.323 RESID 154 (N): -5.125 0.025 ----- -2.071 -4.082 -0.580 RESID 155 (M): 0.735 -0.028 -3.100 -3.005 -3.278 0.226 RESID 156 (T): -2.307 -0.073 -1.521 -3.359 -1.479 -0.598 RESID 157 (I): -2.892 -0.172 -2.576 -1.696 -2.413 -0.353 RESID 158 (D): 2.039 -0.079 -2.791 -3.603 -3.612 0.349 RESID 159 (G): 0.096 ----- ----- -1.825 ----- 0.544 RESID 160 (K): -0.630 0.014 -2.454 -3.094 -3.762 0.127 RESID 161 (E): 2.919 -0.855 -2.416 -0.904 -3.791 0.194 RESID 162 (L): 3.080 0.218 -2.682 -2.841 -4.787 0.332 RESID 163 (T): 1.936 -0.133 -3.124 -2.401 -2.380 0.565 RESID 164 (I): 2.726 0.979 ----- -3.934 -2.515 0.336 RESID 165 (S): 2.651 0.464 ----- -1.375 -2.516 0.864 RESID 166 (P): ----- -0.106 -4.430 -2.076 -2.096 ----- RESID 167 (A): -0.677 0.220 ----- -4.404 -1.172 0.489 RESID 168 (Y): -3.304 0.052 -3.372 -1.744 -1.476 0.493 RESID 169 (L): 1.005 0.363 -2.480 -2.843 -0.273 0.478 RESID 170 (L): -0.479 0.219 ----- -2.576 -3.104 0.542 RESID 171 (W): 5.079 -0.006 -3.004 -0.638 -2.763 0.329 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 155 Average Difference: 0.123 +/- 3.195 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 159 Average Difference: 0.024 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 2.702 ppm Count: 87 Average Difference: 2.509 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 2.811 ppm Count: 165 Average Difference: 2.340 +/- 1.562 ppm DATA CS_STAT_INFO CB RMS: 2.833 ppm Count: 159 Average Difference: 2.520 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 155 Average Difference: -0.121 +/- 0.527 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (M): N 115.671 115.671 122.031 -6.360 RESID 5 (M): HA 5.358 5.358 4.810 0.548 RESID 5 (M): C 171.746 171.746 174.173 -2.427 RESID 5 (M): CA 51.440 51.440 54.879 -3.439 RESID 5 (M): CB 33.375 33.375 36.859 -3.484 RESID 5 (M): H 8.283 8.283 8.179 0.104 RESID 6 (L): N 117.137 117.137 123.051 -5.914 RESID 6 (L): HA 5.142 5.142 4.773 0.369 RESID 6 (L): C 172.261 172.261 174.705 -2.444 RESID 6 (L): CA 50.824 50.824 53.564 -2.740 RESID 6 (L): CB 43.167 43.167 45.220 -2.053 RESID 6 (L): H 8.686 8.686 8.665 0.021 RESID 7 (V): N 120.735 120.735 116.918 3.817 RESID 7 (V): HA 4.865 4.865 4.663 0.202 RESID 7 (V): C 172.221 172.221 173.594 -1.373 RESID 7 (V): CA 58.057 58.057 60.720 -2.663 RESID 7 (V): CB 31.724 31.724 34.800 -3.076 RESID 7 (V): H 9.037 9.037 7.876 1.161 RESID 8 (L): N 127.265 127.265 118.761 8.504 RESID 8 (L): HA 5.023 5.023 4.883 0.140 RESID 8 (L): C 171.788 171.788 175.368 -3.580 RESID 8 (L): CA 51.347 51.347 53.840 -2.493 RESID 8 (L): CB 41.164 41.164 45.634 -4.470 RESID 8 (L): H 9.268 9.268 8.547 0.721 RESID 9 (D): N 121.012 121.012 117.754 3.258 RESID 9 (D): HA 4.909 4.909 4.635 0.274 RESID 9 (D): CA 47.124 47.124 50.625 -3.501 RESID 9 (D): CB 42.409 42.409 39.710 2.699 RESID 9 (D): H 7.994 7.994 7.503 0.491 RESID 10 (P): HA 5.291 5.291 4.524 0.767 RESID 10 (P): C 172.808 172.808 175.741 -2.933 RESID 10 (P): CA 60.590 60.590 62.493 -1.903 RESID 10 (P): CB 32.641 32.641 32.864 -0.223 RESID 11 (A): N 117.635 117.635 121.072 -3.437 RESID 11 (A): HA 4.142 4.142 4.696 -0.554 RESID 11 (A): C 176.261 176.261 176.226 0.035 RESID 11 (A): CA 49.568 49.568 51.596 -2.028 RESID 11 (A): CB 17.008 17.008 21.200 -4.192 RESID 11 (A): H 7.596 7.596 8.156 -0.560 RESID 12 (L): N 120.438 120.438 123.278 -2.840 RESID 12 (L): HA 4.373 4.373 4.754 -0.381 RESID 12 (L): CA 50.650 50.650 52.391 -1.741 RESID 12 (L): CB 38.144 38.144 42.310 -4.166 RESID 12 (L): H 8.534 8.534 8.460 0.074 RESID 13 (P): HA 4.324 4.324 4.492 -0.168 RESID 13 (P): CA 60.434 60.434 62.459 -2.025 RESID 13 (P): CB 29.851 29.851 32.612 -2.761 RESID 14 (A): N 123.184 123.184 123.109 0.075 RESID 14 (A): HA 4.020 4.020 4.180 -0.160 RESID 14 (A): C 174.793 174.793 177.356 -2.563 RESID 14 (A): CA 51.423 51.423 53.324 -1.901 RESID 14 (A): CB 16.195 16.195 18.053 -1.858 RESID 14 (A): H 8.455 8.455 8.653 -0.198 RESID 15 (N): N 111.259 111.259 116.620 -5.361 RESID 15 (N): HA 4.521 4.521 4.838 -0.317 RESID 15 (N): C 172.375 172.375 174.975 -2.600 RESID 15 (N): CA 50.473 50.473 52.849 -2.376 RESID 15 (N): CB 34.851 34.851 40.000 -5.149 RESID 15 (N): H 8.012 8.012 7.728 0.284 RESID 16 (I): N 121.194 121.194 121.139 0.055 RESID 16 (I): HA 4.212 4.212 4.093 0.119 RESID 16 (I): CA 57.399 57.399 60.355 -2.957 RESID 16 (I): CB 34.110 34.110 37.681 -3.571 RESID 16 (I): H 7.367 7.367 7.489 -0.122 RESID 17 (T): N 117.674 117.674 112.316 5.358 RESID 17 (T): HA 4.710 4.710 4.550 0.160 RESID 17 (T): C 173.078 173.078 175.503 -2.425 RESID 17 (T): CA 57.222 57.222 59.958 -2.736 RESID 17 (T): CB 69.717 69.717 71.288 -1.571 RESID 17 (T): H 8.577 8.577 7.857 0.720 RESID 18 (L): N 121.057 121.057 121.550 -0.493 RESID 18 (L): HA 3.908 3.908 4.055 -0.147 RESID 18 (L): C 176.674 176.674 178.556 -1.882 RESID 18 (L): CA 55.664 55.664 57.885 -2.221 RESID 18 (L): CB 39.586 39.586 42.086 -2.500 RESID 18 (L): H 8.778 8.778 8.576 0.202 RESID 19 (K): N 115.813 115.813 118.363 -2.550 RESID 19 (K): HA 4.024 4.024 4.108 -0.084 RESID 19 (K): CA 55.761 55.761 58.458 -2.697 RESID 19 (K): CB 29.572 29.572 31.803 -2.231 RESID 19 (K): H 7.850 7.850 8.440 -0.590 RESID 20 (D): N 116.001 116.001 118.617 -2.616 RESID 20 (D): HA 4.666 4.666 4.771 -0.105 RESID 20 (D): C 174.838 174.838 177.278 -2.440 RESID 20 (D): CA 52.567 52.567 53.784 -1.217 RESID 20 (D): CB 40.229 40.229 41.890 -1.661 RESID 20 (D): H 7.498 7.498 7.867 -0.369 RESID 21 (L): N 121.133 121.133 123.690 -2.557 RESID 21 (L): HA 4.147 4.147 4.226 -0.079 RESID 21 (L): CA 57.000 57.000 59.992 -2.992 RESID 21 (L): CB 38.071 38.071 40.078 -2.007 RESID 21 (L): H 7.695 7.695 7.650 0.045 RESID 23 (S): N 110.815 110.815 115.892 -5.077 RESID 23 (S): HA 4.214 4.214 4.161 0.053 RESID 23 (S): CA 57.932 57.932 61.031 -3.099 RESID 23 (S): CB 60.396 60.396 63.109 -2.713 RESID 23 (S): H 7.532 7.532 7.917 -0.385 RESID 24 (L): N 121.943 121.943 117.364 4.579 RESID 24 (L): HA 4.126 4.126 4.199 -0.073 RESID 24 (L): CA 53.663 53.663 54.752 -1.089 RESID 24 (L): CB 41.869 41.869 43.639 -1.770 RESID 24 (L): H 7.348 7.348 7.252 0.096 RESID 25 (Y): N 116.328 116.328 116.066 0.262 RESID 25 (Y): HA 4.591 4.591 4.913 -0.322 RESID 25 (Y): CA 52.362 52.362 55.018 -2.656 RESID 25 (Y): CB 37.213 37.213 38.525 -1.312 RESID 25 (Y): H 7.966 7.966 7.209 0.757 RESID 26 (P): HA 4.590 4.590 4.439 0.151 RESID 26 (P): C 176.422 176.422 178.506 -2.084 RESID 26 (P): CA 62.659 62.659 64.704 -2.045 RESID 26 (P): CB 29.398 29.398 32.056 -2.658 RESID 27 (S): N 111.342 111.342 113.971 -2.629 RESID 27 (S): HA 4.613 4.613 4.341 0.272 RESID 27 (S): CA 57.586 57.586 60.611 -3.025 RESID 27 (S): CB 60.346 60.346 63.194 -2.848 RESID 27 (S): H 8.830 8.830 8.406 0.424 RESID 28 (F): N 122.984 122.984 120.281 2.703 RESID 28 (F): HA 4.992 4.992 4.942 0.050 RESID 28 (F): CA 52.579 52.579 56.604 -4.025 RESID 28 (F): CB 32.661 32.661 37.666 -5.005 RESID 28 (F): H 8.753 8.753 8.091 0.662 RESID 29 (H): N 116.556 116.556 118.971 -2.415 RESID 29 (H): HA 4.298 4.298 4.333 -0.035 RESID 29 (H): C 172.282 172.282 175.813 -3.531 RESID 29 (H): CA 55.941 55.941 58.369 -2.428 RESID 29 (H): CB 26.656 26.656 28.546 -1.889 RESID 29 (H): H 7.451 7.451 8.032 -0.581 RESID 30 (S): N 115.482 115.482 115.014 0.468 RESID 30 (S): HA 4.611 4.611 4.235 0.376 RESID 30 (S): C 171.589 171.589 175.049 -3.460 RESID 30 (S): CA 55.239 55.239 58.301 -3.062 RESID 30 (S): CB 60.267 60.267 63.708 -3.441 RESID 30 (S): H 8.696 8.696 8.065 0.631 RESID 31 (A): N 125.327 125.327 124.945 0.382 RESID 31 (A): HA 3.312 3.312 3.892 -0.580 RESID 31 (A): CA 50.502 50.502 52.122 -1.620 RESID 31 (A): CB 16.312 16.312 19.009 -2.697 RESID 31 (A): H 7.605 7.605 7.134 0.471 RESID 32 (S): N 115.142 115.142 117.715 -2.573 RESID 32 (S): HA 4.487 4.487 4.444 0.043 RESID 32 (S): C 171.869 171.869 173.657 -1.788 RESID 32 (S): CA 55.612 55.612 58.484 -2.872 RESID 32 (S): CB 62.147 62.147 63.195 -1.048 RESID 32 (S): H 8.949 8.949 8.567 0.382 RESID 33 (D): N 116.955 116.955 119.677 -2.722 RESID 33 (D): HA 4.680 4.680 4.832 -0.152 RESID 33 (D): C 170.979 170.979 174.029 -3.050 RESID 33 (D): CA 51.502 51.502 53.767 -2.265 RESID 33 (D): CB 41.889 41.889 44.631 -2.742 RESID 33 (D): H 7.385 7.385 7.637 -0.252 RESID 34 (I): N 116.837 116.837 119.281 -2.444 RESID 34 (I): HA 5.268 5.268 4.850 0.418 RESID 34 (I): C 170.527 170.527 173.500 -2.973 RESID 34 (I): CA 56.469 56.469 60.351 -3.882 RESID 34 (I): CB 38.344 38.344 41.346 -3.002 RESID 34 (I): H 8.690 8.690 8.268 0.422 RESID 35 (F): N 121.424 121.424 124.985 -3.561 RESID 35 (F): HA 4.841 4.841 4.880 -0.039 RESID 35 (F): CA 52.947 52.947 56.072 -3.125 RESID 35 (F): CB 37.924 37.924 43.458 -5.534 RESID 35 (F): H 8.404 8.404 8.718 -0.314 RESID 36 (N): N 119.667 119.667 120.814 -1.147 RESID 36 (N): HA 5.837 5.837 5.401 0.436 RESID 36 (N): CA 49.167 49.167 52.005 -2.838 RESID 36 (N): CB 37.068 37.068 39.775 -2.707 RESID 36 (N): H 8.672 8.672 8.465 0.207 RESID 37 (V): N 115.079 115.079 119.443 -4.364 RESID 37 (V): HA 4.596 4.596 4.665 -0.069 RESID 37 (V): C 171.184 171.184 174.219 -3.035 RESID 37 (V): CA 56.363 56.363 60.044 -3.682 RESID 37 (V): CB 33.592 33.592 34.819 -1.227 RESID 37 (V): H 8.621 8.621 7.981 0.640 RESID 38 (A): N 125.075 125.075 121.742 3.333 RESID 38 (A): HA 4.633 4.633 4.575 0.058 RESID 38 (A): CA 49.472 49.472 51.560 -2.088 RESID 38 (A): CB 16.330 16.330 19.755 -3.425 RESID 38 (A): H 9.006 9.006 8.263 0.743 RESID 39 (K): N 123.664 123.664 120.109 3.555 RESID 39 (K): HA 4.102 4.102 4.404 -0.302 RESID 39 (K): CA 52.225 52.225 54.805 -2.580 RESID 39 (K): CB 30.399 30.399 32.682 -2.284 RESID 39 (K): H 8.643 8.643 8.486 0.157 RESID 40 (P): HA 4.177 4.177 4.443 -0.266 RESID 40 (P): C 175.007 175.007 176.483 -1.476 RESID 40 (P): CA 62.383 62.383 64.408 -2.025 RESID 40 (P): CB 29.300 29.300 31.858 -2.558 RESID 41 (K): N 114.666 114.666 113.919 0.747 RESID 41 (K): HA 4.057 4.057 4.490 -0.433 RESID 41 (K): CA 55.027 55.027 55.627 -0.600 RESID 41 (K): CB 28.854 28.854 32.185 -3.331 RESID 41 (K): H 8.419 8.419 7.676 0.743 RESID 42 (N): N 115.006 115.006 119.848 -4.842 RESID 42 (N): HA 4.989 4.989 5.048 -0.059 RESID 42 (N): CA 49.233 49.233 50.830 -1.597 RESID 42 (N): CB 36.682 36.682 39.388 -2.706 RESID 42 (N): H 7.729 7.729 7.737 -0.008 RESID 43 (P): HA 4.666 4.666 4.595 0.071 RESID 43 (P): C 174.156 174.156 177.799 -3.643 RESID 43 (P): CA 62.235 62.235 64.313 -2.078 RESID 43 (P): CB 29.268 29.268 32.153 -2.885 RESID 44 (S): N 114.353 114.353 114.495 -0.142 RESID 44 (S): HA 4.394 4.394 4.371 0.023 RESID 44 (S): CA 57.157 57.157 59.751 -2.594 RESID 44 (S): CB 60.850 60.850 63.667 -2.817 RESID 44 (S): H 7.792 7.792 8.353 -0.561 RESID 45 (T): N 115.368 115.368 112.121 3.247 RESID 45 (T): HA 4.670 4.670 4.625 0.045 RESID 45 (T): C 169.565 169.565 172.822 -3.257 RESID 45 (T): CA 57.454 57.454 59.760 -2.306 RESID 45 (T): CB 68.685 68.685 71.628 -2.943 RESID 45 (T): H 8.221 8.221 7.360 0.861 RESID 46 (N): N 117.971 117.971 116.715 1.256 RESID 46 (N): HA 5.710 5.710 5.311 0.399 RESID 46 (N): C 172.576 172.576 173.835 -1.259 RESID 46 (N): CA 49.495 49.495 52.385 -2.890 RESID 46 (N): CB 39.429 39.429 42.477 -3.048 RESID 46 (N): H 8.367 8.367 8.431 -0.064 RESID 47 (V): N 112.298 112.298 112.198 0.100 RESID 47 (V): HA 4.795 4.795 5.020 -0.225 RESID 47 (V): C 172.889 172.889 174.414 -1.525 RESID 47 (V): CA 57.475 57.475 59.547 -2.071 RESID 47 (V): CB 31.807 31.807 34.516 -2.709 RESID 47 (V): H 9.272 9.272 9.128 0.144 RESID 48 (S): N 115.257 115.257 113.752 1.505 RESID 48 (S): HA 5.449 5.449 5.413 0.036 RESID 48 (S): CA 55.515 55.515 56.749 -1.234 RESID 48 (S): CB 62.916 62.916 66.442 -3.526 RESID 48 (S): H 8.654 8.654 8.006 0.648 RESID 49 (V): N 125.395 125.395 119.026 6.369 RESID 49 (V): HA 4.428 4.428 4.448 -0.020 RESID 49 (V): C 170.803 170.803 174.535 -3.732 RESID 49 (V): CA 58.323 58.323 61.255 -2.932 RESID 49 (V): CB 29.861 29.861 34.667 -4.806 RESID 49 (V): H 9.252 9.252 8.434 0.818 RESID 50 (V): N 126.413 126.413 122.444 3.969 RESID 50 (V): HA 4.361 4.361 4.720 -0.359 RESID 50 (V): C 172.270 172.270 175.011 -2.741 RESID 50 (V): CA 58.197 58.197 60.288 -2.091 RESID 50 (V): CB 30.261 30.261 35.601 -5.340 RESID 50 (V): H 9.011 9.011 7.890 1.121 RESID 51 (V): N 123.363 123.363 120.132 3.231 RESID 51 (V): HA 4.357 4.357 4.464 -0.107 RESID 51 (V): CA 58.109 58.109 60.453 -2.344 RESID 51 (V): CB 31.150 31.150 34.749 -3.599 RESID 51 (V): H 7.801 7.801 7.819 -0.018 RESID 52 (F): N 121.151 121.151 120.693 0.458 RESID 52 (F): HA 4.704 4.704 4.680 0.024 RESID 52 (F): CA 58.898 58.898 57.324 1.575 RESID 52 (F): CB 41.250 41.250 42.497 -1.247 RESID 52 (F): H 8.161 8.161 8.624 -0.463 RESID 53 (D): N 118.329 118.329 120.849 -2.520 RESID 53 (D): HA 4.746 4.746 4.472 0.274 RESID 53 (D): C 173.974 173.974 176.629 -2.655 RESID 53 (D): CA 53.111 53.111 55.858 -2.747 RESID 53 (D): CB 39.429 39.429 41.275 -1.846 RESID 53 (D): H 9.893 9.893 8.786 1.107 RESID 54 (S): N 109.050 109.050 107.951 1.099 RESID 54 (S): HA 4.955 4.955 4.605 0.350 RESID 54 (S): CA 54.130 54.130 57.675 -3.545 RESID 54 (S): CB 64.123 64.123 65.203 -1.080 RESID 54 (S): H 7.555 7.555 7.649 -0.094 RESID 55 (T): N 118.117 118.117 119.306 -1.189 RESID 55 (T): HA 3.915 3.915 4.003 -0.088 RESID 55 (T): C 173.501 173.501 176.464 -2.963 RESID 55 (T): CA 63.359 63.359 66.022 -2.663 RESID 55 (T): CB 65.638 65.638 68.691 -3.053 RESID 55 (T): H 8.995 8.995 8.408 0.587 RESID 56 (K): N 123.226 123.226 121.130 2.096 RESID 56 (K): HA 4.043 4.043 4.070 -0.027 RESID 56 (K): C 175.347 175.347 178.566 -3.219 RESID 56 (K): CA 56.367 56.367 59.929 -3.562 RESID 56 (K): CB 29.485 29.485 31.791 -2.306 RESID 56 (K): H 8.161 8.161 8.335 -0.174 RESID 57 (D): N 117.820 117.820 117.744 0.076 RESID 57 (D): HA 4.365 4.365 4.379 -0.014 RESID 57 (D): CA 54.503 54.503 57.502 -2.999 RESID 57 (D): CB 38.058 38.058 40.236 -2.178 RESID 57 (D): H 7.593 7.593 8.062 -0.469 RESID 58 (V): N 120.383 120.383 119.449 0.934 RESID 58 (V): HA 2.424 2.424 2.501 -0.077 RESID 58 (V): CA 62.988 62.988 66.352 -3.364 RESID 58 (V): CB 28.487 28.487 31.588 -3.101 RESID 58 (V): H 7.281 7.281 7.446 -0.165 RESID 59 (E): N 121.261 121.261 118.389 2.872 RESID 59 (E): HA 3.914 3.914 3.918 -0.004 RESID 59 (E): CA 56.938 56.938 59.172 -2.234 RESID 59 (E): CB 26.582 26.582 29.039 -2.457 RESID 59 (E): H 7.922 7.922 8.373 -0.451 RESID 60 (D): N 120.765 120.765 120.934 -0.169 RESID 60 (D): HA 4.369 4.369 4.298 0.071 RESID 60 (D): CA 54.626 54.626 57.162 -2.536 RESID 60 (D): CB 37.835 37.835 40.782 -2.947 RESID 60 (D): H 8.255 8.255 7.708 0.547 RESID 61 (A): N 123.491 123.491 120.577 2.914 RESID 61 (A): HA 4.175 4.175 4.007 0.168 RESID 61 (A): C 177.885 177.885 179.905 -2.020 RESID 61 (A): CA 52.569 52.569 54.691 -2.122 RESID 61 (A): CB 17.796 17.796 17.887 -0.091 RESID 61 (A): H 7.935 7.935 7.141 0.794 RESID 62 (H): N 118.694 118.694 118.301 0.393 RESID 62 (H): HA 4.079 4.079 4.501 -0.422 RESID 62 (H): CA 56.731 56.731 58.836 -2.104 RESID 62 (H): CB 29.333 29.333 29.646 -0.313 RESID 62 (H): H 8.624 8.624 8.404 0.220 RESID 63 (S): N 114.190 114.190 114.477 -0.287 RESID 63 (S): HA 4.126 4.126 4.393 -0.267 RESID 63 (S): C 173.876 173.876 176.578 -2.702 RESID 63 (S): CA 58.749 58.749 60.537 -1.788 RESID 63 (S): CB 60.292 60.292 62.835 -2.543 RESID 63 (S): H 8.560 8.560 8.073 0.487 RESID 64 (G): N 106.617 106.617 109.391 -2.774 RESID 64 (G): CA 43.351 43.351 46.624 -3.273 RESID 64 (G): H 7.738 7.738 7.686 0.052 RESID 65 (L): N 122.000 122.000 120.105 1.895 RESID 65 (L): HA 4.186 4.186 4.446 -0.260 RESID 65 (L): CA 53.439 53.439 54.597 -1.158 RESID 65 (L): CB 39.948 39.948 41.505 -1.557 RESID 65 (L): H 7.369 7.369 7.362 0.007 RESID 66 (L): N 122.177 122.177 122.219 -0.042 RESID 66 (L): HA 4.247 4.247 4.368 -0.121 RESID 66 (L): CA 53.191 53.191 55.390 -2.199 RESID 66 (L): CB 39.403 39.403 40.182 -0.779 RESID 66 (L): H 8.018 8.018 7.620 0.398 RESID 67 (K): N 120.859 120.859 119.290 1.569 RESID 67 (K): HA 4.260 4.260 4.407 -0.147 RESID 67 (K): CA 54.161 54.161 55.858 -1.697 RESID 67 (K): CB 30.273 30.273 33.179 -2.906 RESID 67 (K): H 8.029 8.029 7.831 0.198 RESID 68 (G): N 108.599 108.599 109.804 -1.205 RESID 68 (G): C 171.281 171.281 174.044 -2.763 RESID 68 (G): CA 43.012 43.012 46.047 -3.035 RESID 68 (G): H 8.079 8.079 8.228 -0.149 RESID 69 (N): N 118.693 118.693 120.197 -1.504 RESID 69 (N): HA 4.769 4.769 4.782 -0.013 RESID 69 (N): C 172.672 172.672 174.097 -1.425 RESID 69 (N): CA 50.211 50.211 52.417 -2.206 RESID 69 (N): CB 36.333 36.333 37.586 -1.253 RESID 69 (N): H 8.276 8.276 8.241 0.035 RESID 70 (S): N 116.155 116.155 117.538 -1.383 RESID 70 (S): HA 4.431 4.431 4.753 -0.322 RESID 70 (S): C 172.217 172.217 173.375 -1.158 RESID 70 (S): CA 56.233 56.233 58.279 -2.046 RESID 70 (S): CB 61.116 61.116 65.800 -4.684 RESID 70 (S): H 8.280 8.280 7.895 0.385 RESID 71 (R): N 121.725 121.725 123.893 -2.168 RESID 71 (R): HA 4.314 4.314 4.592 -0.278 RESID 71 (R): CA 53.637 53.637 55.706 -2.068 RESID 71 (R): CB 27.639 27.639 30.032 -2.393 RESID 71 (R): H 8.374 8.374 8.481 -0.107 RESID 72 (Q): N 120.077 120.077 119.036 1.041 RESID 72 (Q): HA 4.484 4.484 4.527 -0.043 RESID 72 (Q): C 172.511 172.511 174.699 -2.188 RESID 72 (Q): CA 52.943 52.943 54.607 -1.664 RESID 72 (Q): CB 28.004 28.004 30.552 -2.549 RESID 72 (Q): H 7.830 7.830 7.755 0.075 RESID 73 (T): N 120.260 120.260 118.338 1.922 RESID 73 (T): HA 4.397 4.397 4.591 -0.194 RESID 73 (T): C 170.462 170.462 173.340 -2.878 RESID 73 (T): CA 59.792 59.792 61.778 -1.986 RESID 73 (T): CB 67.064 67.064 69.862 -2.798 RESID 73 (T): H 8.737 8.737 8.751 -0.014 RESID 74 (V): N 123.902 123.902 122.005 1.897 RESID 74 (V): HA 5.110 5.110 4.013 1.097 RESID 74 (V): C 171.930 171.930 175.434 -3.504 RESID 74 (V): CA 57.518 57.518 61.775 -4.257 RESID 74 (V): CB 31.688 31.688 32.385 -0.697 RESID 74 (V): H 7.921 7.921 8.319 -0.398 RESID 75 (W): N 127.148 127.148 124.814 2.334 RESID 75 (W): HA 4.999 4.999 5.027 -0.028 RESID 75 (W): C 172.241 172.241 175.580 -3.339 RESID 75 (W): CA 52.870 52.870 55.364 -2.494 RESID 75 (W): CB 30.682 30.682 33.123 -2.441 RESID 75 (W): H 9.143 9.143 8.481 0.662 RESID 76 (R): N 121.619 121.619 119.821 1.798 RESID 76 (R): HA 4.750 4.750 4.606 0.144 RESID 76 (R): CA 53.132 53.132 55.777 -2.645 RESID 76 (R): CB 29.524 29.524 33.332 -3.808 RESID 76 (R): H 8.860 8.860 8.843 0.017 RESID 77 (G): N 110.567 110.567 110.521 0.046 RESID 77 (G): C 168.772 168.772 171.734 -2.962 RESID 77 (G): CA 43.608 43.608 45.224 -1.616 RESID 77 (G): H 8.122 8.122 8.232 -0.110 RESID 78 (Y): N 116.722 116.722 120.697 -3.975 RESID 78 (Y): HA 5.562 5.562 5.092 0.470 RESID 78 (Y): CA 53.865 53.865 56.526 -2.661 RESID 78 (Y): CB 39.626 39.626 39.763 -0.137 RESID 78 (Y): H 8.867 8.867 8.653 0.214 RESID 79 (L): N 120.628 120.628 125.346 -4.718 RESID 79 (L): HA 5.577 5.577 4.573 1.004 RESID 79 (L): C 174.574 174.574 176.776 -2.202 RESID 79 (L): CA 50.530 50.530 55.171 -4.641 RESID 79 (L): CB 42.181 42.181 42.249 -0.068 RESID 79 (L): H 8.853 8.853 8.466 0.387 RESID 80 (T): N 116.583 116.583 114.290 2.293 RESID 80 (T): HA 5.573 5.573 4.631 0.942 RESID 80 (T): C 169.369 169.369 173.155 -3.786 RESID 80 (T): CA 56.194 56.194 61.845 -5.651 RESID 80 (T): CB 68.561 68.561 71.235 -2.674 RESID 80 (T): H 9.725 9.725 8.248 1.477 RESID 81 (T): N 113.045 113.045 115.696 -2.651 RESID 81 (T): HA 4.479 4.479 4.285 0.194 RESID 81 (T): C 173.143 173.143 173.692 -0.549 RESID 81 (T): CA 58.641 58.641 60.876 -2.235 RESID 81 (T): CB 67.617 67.617 68.467 -0.850 RESID 81 (T): H 7.320 7.320 8.171 -0.851 RESID 82 (D): N 125.143 125.143 123.174 1.969 RESID 82 (D): HA 4.443 4.443 4.648 -0.205 RESID 82 (D): CA 51.987 51.987 54.346 -2.359 RESID 82 (D): CB 39.157 39.157 41.112 -1.955 RESID 82 (D): H 8.314 8.314 7.726 0.588 RESID 83 (K): N 119.224 119.224 125.868 -6.644 RESID 83 (K): HA 3.693 3.693 3.912 -0.219 RESID 83 (K): C 174.124 174.124 175.859 -1.735 RESID 83 (K): CA 52.998 52.998 56.043 -3.045 RESID 83 (K): CB 30.318 30.318 31.162 -0.844 RESID 83 (K): H 7.810 7.810 8.485 -0.675 RESID 84 (E): N 119.676 119.676 122.804 -3.128 RESID 84 (E): HA 4.130 4.130 4.372 -0.242 RESID 84 (E): C 173.418 173.418 175.511 -2.093 RESID 84 (E): CA 54.334 54.334 56.291 -1.957 RESID 84 (E): CB 27.270 27.270 30.067 -2.797 RESID 84 (E): H 8.167 8.167 8.563 -0.396 RESID 85 (V): N 118.088 118.088 121.484 -3.396 RESID 85 (V): HA 4.362 4.362 4.438 -0.076 RESID 85 (V): CA 56.822 56.822 59.234 -2.412 RESID 85 (V): CB 30.761 30.761 34.277 -3.516 RESID 85 (V): H 6.917 6.917 7.639 -0.722 RESID 87 (G): N 107.536 107.536 108.530 -0.994 RESID 87 (G): C 172.179 172.179 174.973 -2.794 RESID 87 (G): CA 43.267 43.267 45.185 -1.919 RESID 87 (G): H 8.391 8.391 8.292 0.099 RESID 88 (L): N 118.801 118.801 119.615 -0.814 RESID 88 (L): HA 4.438 4.438 3.987 0.451 RESID 88 (L): CA 52.462 52.462 55.973 -3.511 RESID 88 (L): CB 40.821 40.821 42.285 -1.464 RESID 88 (L): H 7.177 7.177 7.627 -0.450 RESID 89 (V): N 121.225 121.225 122.217 -0.992 RESID 89 (V): HA 4.329 4.329 4.383 -0.054 RESID 89 (V): CA 58.514 58.514 60.348 -1.834 RESID 89 (V): CB 31.884 31.884 34.075 -2.191 RESID 89 (V): H 8.753 8.753 7.997 0.756 RESID 90 (L): N 129.266 129.266 127.266 2.000 RESID 90 (L): HA 4.055 4.055 4.365 -0.310 RESID 90 (L): C 171.746 171.746 176.637 -4.891 RESID 90 (L): CA 53.465 53.465 55.341 -1.876 RESID 90 (L): CB 40.119 40.119 42.941 -2.822 RESID 90 (L): H 8.620 8.620 8.442 0.178 RESID 91 (M): N 126.101 126.101 122.128 3.973 RESID 91 (M): HA 4.816 4.816 4.498 0.318 RESID 91 (M): CA 50.407 50.407 55.118 -4.712 RESID 91 (M): CB 28.765 28.765 32.922 -4.157 RESID 91 (M): H 8.290 8.290 7.965 0.325 RESID 92 (Q): N 122.413 122.413 117.714 4.699 RESID 92 (Q): HA 3.929 3.929 4.431 -0.502 RESID 92 (Q): C 172.421 172.421 174.242 -1.821 RESID 92 (Q): CA 55.740 55.740 54.987 0.753 RESID 92 (Q): CB 26.456 26.456 30.148 -3.692 RESID 92 (Q): H 8.730 8.730 8.436 0.294 RESID 93 (D): N 112.856 112.856 115.040 -2.184 RESID 93 (D): HA 4.479 4.479 4.335 0.144 RESID 93 (D): CA 51.111 51.111 54.013 -2.901 RESID 93 (D): CB 38.499 38.499 40.532 -2.033 RESID 93 (D): H 8.557 8.557 7.905 0.652 RESID 94 (L): N 117.181 117.181 118.670 -1.489 RESID 94 (L): HA 5.355 5.355 4.508 0.847 RESID 94 (L): CA 49.765 49.765 53.661 -3.896 RESID 94 (L): CB 44.663 44.663 45.574 -0.911 RESID 94 (L): H 7.141 7.141 7.275 -0.134 RESID 95 (A): N 117.634 117.634 121.626 -3.992 RESID 95 (A): HA 4.536 4.536 4.657 -0.121 RESID 95 (A): C 171.930 171.930 174.947 -3.017 RESID 95 (A): CA 48.787 48.787 51.283 -2.496 RESID 95 (A): CB 20.585 20.585 22.125 -1.540 RESID 95 (A): H 8.338 8.338 7.785 0.553 RESID 96 (F): N 117.026 117.026 116.579 0.447 RESID 96 (F): HA 5.582 5.582 4.944 0.638 RESID 96 (F): C 172.303 172.303 175.287 -2.984 RESID 96 (F): CA 54.620 54.620 56.757 -2.137 RESID 96 (F): CB 39.480 39.480 43.142 -3.662 RESID 96 (F): H 9.148 9.148 8.114 1.034 RESID 97 (L): N 125.544 125.544 119.780 5.764 RESID 97 (L): HA 5.507 5.507 4.757 0.750 RESID 97 (L): C 172.103 172.103 174.733 -2.630 RESID 97 (L): CA 50.340 50.340 54.989 -4.649 RESID 97 (L): CB 44.055 44.055 46.504 -2.449 RESID 97 (L): H 9.727 9.727 8.786 0.941 RESID 98 (S): N 119.966 119.966 117.157 2.809 RESID 98 (S): HA 5.017 5.017 4.648 0.369 RESID 98 (S): CA 54.697 54.697 55.708 -1.011 RESID 98 (S): CB 63.504 63.504 64.915 -1.411 RESID 98 (S): H 9.377 9.377 8.090 1.287 RESID 99 (G): N 106.873 106.873 109.963 -3.090 RESID 99 (G): CA 42.725 42.725 45.862 -3.137 RESID 99 (G): H 8.611 8.611 8.428 0.183 RESID 100 (F): N 113.203 113.203 119.184 -5.981 RESID 100 (F): HA 4.573 4.573 4.593 -0.020 RESID 100 (F): CA 49.925 49.925 54.626 -4.701 RESID 100 (F): CB 34.871 34.871 37.829 -2.958 RESID 100 (F): H 6.247 6.247 7.029 -0.782 RESID 101 (P): HA 4.668 4.668 4.693 -0.025 RESID 101 (P): CA 60.482 60.482 61.635 -1.153 RESID 101 (P): CB 29.545 29.545 31.141 -1.596 RESID 102 (P): HA 4.800 4.800 4.581 0.219 RESID 102 (P): C 173.889 173.889 176.778 -2.889 RESID 102 (P): CA 61.121 61.121 64.175 -3.054 RESID 102 (P): CB 28.396 28.396 31.836 -3.440 RESID 103 (T): N 107.723 107.723 109.732 -2.009 RESID 103 (T): HA 4.032 4.032 4.170 -0.138 RESID 103 (T): CA 59.347 59.347 62.572 -3.225 RESID 103 (T): CB 65.694 65.694 68.033 -2.339 RESID 103 (T): H 7.083 7.083 8.050 -0.967 RESID 104 (F): N 120.962 120.962 121.669 -0.707 RESID 104 (F): HA 4.450 4.450 4.679 -0.229 RESID 104 (F): CA 55.302 55.302 57.478 -2.176 RESID 104 (F): CB 36.013 36.013 38.806 -2.793 RESID 104 (F): H 7.658 7.658 7.693 -0.035 RESID 105 (K): N 121.498 121.498 120.373 1.125 RESID 105 (K): HA 4.469 4.469 4.639 -0.170 RESID 105 (K): C 172.995 172.995 175.680 -2.685 RESID 105 (K): CA 53.096 53.096 55.873 -2.777 RESID 105 (K): CB 32.327 32.327 33.879 -1.552 RESID 105 (K): H 8.578 8.578 8.438 0.140 RESID 106 (E): N 116.935 116.935 117.201 -0.266 RESID 106 (E): HA 4.870 4.870 4.666 0.204 RESID 106 (E): CA 51.743 51.743 55.112 -3.369 RESID 106 (E): CB 30.364 30.364 32.042 -1.678 RESID 106 (E): H 7.630 7.630 7.586 0.044 RESID 107 (T): N 119.621 119.621 111.272 8.349 RESID 107 (T): HA 4.079 4.079 4.042 0.037 RESID 107 (T): CA 65.559 65.559 65.239 0.320 RESID 107 (T): CB 64.256 64.256 69.017 -4.761 RESID 107 (T): H 8.999 8.999 8.563 0.436 RESID 108 (N): N 118.158 118.158 118.553 -0.395 RESID 108 (N): HA 4.325 4.325 4.466 -0.141 RESID 108 (N): C 174.526 174.526 177.268 -2.742 RESID 108 (N): CA 53.805 53.805 55.649 -1.844 RESID 108 (N): CB 35.373 35.373 38.208 -2.835 RESID 108 (N): H 8.955 8.955 8.679 0.276 RESID 109 (Q): N 117.945 117.945 118.866 -0.921 RESID 109 (Q): HA 4.061 4.061 3.980 0.081 RESID 109 (Q): C 175.146 175.146 178.618 -3.472 RESID 109 (Q): CA 55.349 55.349 58.872 -3.523 RESID 109 (Q): CB 26.637 26.637 28.392 -1.755 RESID 109 (Q): H 7.373 7.373 7.729 -0.356 RESID 110 (L): N 117.444 117.444 116.763 0.681 RESID 110 (L): HA 3.638 3.638 4.475 -0.837 RESID 110 (L): C 174.946 174.946 179.189 -4.243 RESID 110 (L): CA 54.047 54.047 57.636 -3.589 RESID 110 (L): CB 39.059 39.059 41.150 -2.091 RESID 110 (L): H 6.911 6.911 7.841 -0.930 RESID 111 (K): N 117.394 117.394 118.704 -1.310 RESID 111 (K): HA 3.486 3.486 4.048 -0.562 RESID 111 (K): CA 57.653 57.653 58.791 -1.138 RESID 111 (K): CB 30.445 30.445 32.166 -1.721 RESID 111 (K): H 8.114 8.114 8.065 0.049 RESID 112 (T): N 107.342 107.342 110.620 -3.278 RESID 112 (T): HA 4.087 4.087 4.544 -0.457 RESID 112 (T): C 172.243 172.243 173.542 -1.299 RESID 112 (T): CA 61.479 61.479 61.422 0.057 RESID 112 (T): CB 66.694 66.694 68.784 -2.090 RESID 112 (T): H 7.261 7.261 7.753 -0.492 RESID 113 (K): N 118.725 118.725 121.738 -3.013 RESID 113 (K): HA 4.470 4.470 4.486 -0.016 RESID 113 (K): C 173.361 173.361 176.043 -2.682 RESID 113 (K): CA 51.574 51.574 55.578 -4.004 RESID 113 (K): CB 30.634 30.634 34.899 -4.265 RESID 113 (K): H 7.190 7.190 8.184 -0.994 RESID 114 (L): N 119.469 119.469 122.559 -3.090 RESID 114 (L): HA 4.140 4.140 4.421 -0.281 RESID 114 (L): CA 50.674 50.674 53.330 -2.656 RESID 114 (L): CB 39.043 39.043 41.860 -2.817 RESID 114 (L): H 7.116 7.116 7.367 -0.251 RESID 115 (P): HA 4.572 4.572 4.615 -0.043 RESID 115 (P): C 175.325 175.325 177.390 -2.065 RESID 115 (P): CA 60.048 60.048 62.095 -2.047 RESID 115 (P): CB 29.583 29.583 32.665 -3.082 RESID 116 (E): N 125.753 125.753 122.591 3.162 RESID 116 (E): HA 4.115 4.115 3.886 0.229 RESID 116 (E): CA 56.958 56.958 59.819 -2.861 RESID 116 (E): CB 26.981 26.981 28.523 -1.542 RESID 116 (E): H 9.130 9.130 8.866 0.264 RESID 117 (N): N 115.318 115.318 116.412 -1.094 RESID 117 (N): HA 4.375 4.375 4.448 -0.073 RESID 117 (N): C 172.675 172.675 176.152 -3.477 RESID 117 (N): CA 52.663 52.663 55.302 -2.639 RESID 117 (N): CB 34.637 34.637 37.724 -3.087 RESID 117 (N): H 8.767 8.767 8.274 0.493 RESID 118 (L): N 117.316 117.316 116.529 0.787 RESID 118 (L): HA 4.347 4.347 4.553 -0.206 RESID 118 (L): CA 53.577 53.577 55.175 -1.598 RESID 118 (L): CB 41.273 41.273 43.137 -1.864 RESID 118 (L): H 7.445 7.445 7.531 -0.086 RESID 119 (S): N 113.505 113.505 112.574 0.931 RESID 119 (S): HA 3.871 3.871 4.563 -0.692 RESID 119 (S): C 172.947 172.947 175.086 -2.139 RESID 119 (S): CA 58.516 58.516 57.798 0.718 RESID 119 (S): CB 60.179 60.179 63.244 -3.065 RESID 119 (S): H 8.545 8.545 7.746 0.799 RESID 120 (S): N 111.486 111.486 117.554 -6.068 RESID 120 (S): HA 4.345 4.345 4.275 0.070 RESID 120 (S): CA 57.020 57.020 61.437 -4.417 RESID 120 (S): CB 60.870 60.870 63.472 -2.602 RESID 120 (S): H 7.889 7.889 8.177 -0.288 RESID 121 (K): N 118.294 118.294 116.998 1.296 RESID 121 (K): HA 4.615 4.615 4.483 0.132 RESID 121 (K): C 173.510 173.510 175.972 -2.462 RESID 121 (K): CA 54.200 54.200 56.351 -2.151 RESID 121 (K): CB 33.891 33.891 32.525 1.366 RESID 121 (K): H 7.632 7.632 8.202 -0.570 RESID 122 (V): N 110.300 110.300 117.286 -6.986 RESID 122 (V): HA 5.213 5.213 4.080 1.133 RESID 122 (V): CA 55.452 55.452 61.770 -6.318 RESID 122 (V): CB 33.601 33.601 32.437 1.164 RESID 122 (V): H 7.308 7.308 7.748 -0.440 RESID 123 (K): N 119.285 119.285 119.434 -0.149 RESID 123 (K): HA 4.556 4.556 4.564 -0.008 RESID 123 (K): C 173.165 173.165 175.571 -2.406 RESID 123 (K): CA 51.695 51.695 55.163 -3.468 RESID 123 (K): CB 32.894 32.894 34.661 -1.767 RESID 123 (K): H 8.740 8.740 8.258 0.482 RESID 124 (L): N 126.921 126.921 119.661 7.260 RESID 124 (L): HA 4.127 4.127 4.521 -0.394 RESID 124 (L): C 172.462 172.462 174.899 -2.437 RESID 124 (L): CA 52.549 52.549 55.015 -2.466 RESID 124 (L): CB 39.328 39.328 44.295 -4.967 RESID 124 (L): H 9.050 9.050 8.064 0.986 RESID 125 (L): N 126.099 126.099 117.668 8.431 RESID 125 (L): HA 4.317 4.317 4.754 -0.437 RESID 125 (L): C 173.981 173.981 175.580 -1.599 RESID 125 (L): CA 53.464 53.464 55.096 -1.632 RESID 125 (L): CB 39.649 39.649 42.787 -3.138 RESID 125 (L): H 8.681 8.681 8.208 0.473 RESID 126 (Q): N 113.030 113.030 119.387 -6.357 RESID 126 (Q): HA 4.371 4.371 4.426 -0.055 RESID 126 (Q): CA 52.134 52.134 55.789 -3.655 RESID 126 (Q): CB 31.027 31.027 29.493 1.534 RESID 126 (Q): H 7.044 7.044 7.727 -0.683 RESID 127 (L): N 126.206 126.206 124.155 2.051 RESID 127 (L): HA 4.475 4.475 4.750 -0.275 RESID 127 (L): CA 52.003 52.003 53.996 -1.993 RESID 127 (L): CB 42.676 42.676 44.159 -1.483 RESID 127 (L): H 8.423 8.423 7.975 0.448 RESID 128 (Y): N 127.886 127.886 123.579 4.307 RESID 128 (Y): HA 4.921 4.921 4.672 0.249 RESID 128 (Y): CA 54.184 54.184 57.906 -3.722 RESID 128 (Y): CB 34.272 34.272 39.811 -5.539 RESID 128 (Y): H 9.060 9.060 8.211 0.849 RESID 129 (S): N 120.191 120.191 117.154 3.037 RESID 129 (S): HA 4.039 4.039 4.426 -0.387 RESID 129 (S): CA 52.327 52.327 59.445 -7.118 RESID 129 (S): CB 60.236 60.236 63.706 -3.470 RESID 129 (S): H 8.673 8.673 8.808 -0.135 RESID 130 (E): N 121.619 121.619 119.972 1.647 RESID 130 (E): HA 4.197 4.197 4.408 -0.211 RESID 130 (E): C 174.506 174.506 175.057 -0.551 RESID 130 (E): CA 56.326 56.326 57.384 -1.058 RESID 130 (E): CB 26.352 26.352 30.355 -4.003 RESID 130 (E): H 9.215 9.215 8.338 0.877 RESID 131 (A): N 119.654 119.654 123.352 -3.698 RESID 131 (A): HA 4.445 4.445 4.537 -0.092 RESID 131 (A): C 173.627 173.627 177.811 -4.184 RESID 131 (A): CA 48.899 48.899 52.184 -3.285 RESID 131 (A): CB 17.914 17.914 19.518 -1.604 RESID 131 (A): H 7.482 7.482 8.163 -0.681 RESID 132 (S): N 112.146 112.146 119.332 -7.186 RESID 132 (S): HA 3.798 3.798 4.771 -0.973 RESID 132 (S): C 170.185 170.185 173.299 -3.114 RESID 132 (S): CA 56.274 56.274 58.538 -2.264 RESID 132 (S): CB 58.940 58.940 62.154 -3.214 RESID 132 (S): H 7.971 7.971 8.650 -0.679 RESID 133 (V): N 113.757 113.757 120.110 -6.353 RESID 133 (V): HA 5.276 5.276 4.590 0.686 RESID 133 (V): C 171.163 171.163 174.094 -2.931 RESID 133 (V): CA 56.800 56.800 60.663 -3.863 RESID 133 (V): CB 34.311 34.311 35.877 -1.566 RESID 133 (V): H 7.553 7.553 7.751 -0.198 RESID 134 (A): N 125.522 125.522 124.775 0.747 RESID 134 (A): HA 5.484 5.484 5.478 0.006 RESID 134 (A): CA 47.415 47.415 50.296 -2.881 RESID 134 (A): CB 20.194 20.194 22.632 -2.438 RESID 134 (A): H 9.717 9.717 8.539 1.178 RESID 135 (L): N 124.257 124.257 119.253 5.004 RESID 135 (L): HA 4.671 4.671 4.053 0.618 RESID 135 (L): CA 63.200 63.200 53.506 9.694 RESID 135 (L): CB 42.726 42.726 44.358 -1.632 RESID 135 (L): H 8.939 8.939 8.213 0.726 RESID 136 (L): N 125.422 125.422 118.350 7.072 RESID 136 (L): HA 4.979 4.979 4.462 0.517 RESID 136 (L): C 171.568 171.568 174.693 -3.125 RESID 136 (L): CA 49.953 49.953 53.868 -3.915 RESID 136 (L): CB 42.798 42.798 44.625 -1.827 RESID 136 (L): H 9.236 9.236 7.794 1.442 RESID 137 (K): N 120.142 120.142 119.994 0.148 RESID 137 (K): HA 5.012 5.012 4.585 0.427 RESID 137 (K): CA 51.398 51.398 55.452 -4.054 RESID 137 (K): CB 33.145 33.145 34.424 -1.279 RESID 137 (K): H 8.807 8.807 8.105 0.702 RESID 138 (L): N 128.557 128.557 121.714 6.843 RESID 138 (L): HA 4.273 4.273 4.973 -0.700 RESID 138 (L): C 173.512 173.512 175.880 -2.368 RESID 138 (L): CA 52.289 52.289 54.090 -1.801 RESID 138 (L): CB 39.208 39.208 44.412 -5.204 RESID 138 (L): H 8.717 8.717 8.153 0.564 RESID 139 (N): N 122.417 122.417 120.059 2.358 RESID 139 (N): HA 4.332 4.332 4.696 -0.364 RESID 139 (N): C 173.325 173.325 174.641 -1.316 RESID 139 (N): CA 52.778 52.778 53.744 -0.966 RESID 139 (N): CB 34.957 34.957 38.969 -4.013 RESID 139 (N): H 8.156 8.156 8.732 -0.576 RESID 140 (N): N 117.053 117.053 117.521 -0.468 RESID 140 (N): HA 5.035 5.035 5.160 -0.125 RESID 140 (N): CA 47.711 47.711 50.258 -2.547 RESID 140 (N): CB 37.855 37.855 39.058 -1.203 RESID 140 (N): H 9.065 9.065 7.982 1.083 RESID 141 (P): HA 4.204 4.204 4.499 -0.295 RESID 141 (P): CA 62.720 62.720 63.965 -1.245 RESID 141 (P): CB 28.283 28.283 31.974 -3.691 RESID 142 (K): N 116.432 116.432 120.946 -4.514 RESID 142 (K): HA 4.207 4.207 4.162 0.045 RESID 142 (K): C 175.296 175.296 176.963 -1.667 RESID 142 (K): CA 55.710 55.710 58.385 -2.675 RESID 142 (K): CB 29.504 29.504 32.242 -2.738 RESID 142 (K): H 8.096 8.096 8.528 -0.432 RESID 143 (D): N 118.624 118.624 116.522 2.102 RESID 143 (D): HA 4.578 4.578 4.693 -0.115 RESID 143 (D): CA 53.559 53.559 54.026 -0.467 RESID 143 (D): CB 38.271 38.271 41.190 -2.919 RESID 143 (D): H 8.263 8.263 7.889 0.374 RESID 144 (F): N 120.181 120.181 123.440 -3.259 RESID 144 (F): HA 3.794 3.794 4.097 -0.303 RESID 144 (F): CA 60.081 60.081 61.651 -1.570 RESID 144 (F): CB 36.538 36.538 39.547 -3.009 RESID 144 (F): H 7.802 7.802 7.733 0.069 RESID 145 (Q): N 116.568 116.568 117.062 -0.494 RESID 145 (Q): HA 3.996 3.996 3.889 0.107 RESID 145 (Q): C 175.416 175.416 178.473 -3.057 RESID 145 (Q): CA 56.261 56.261 59.166 -2.905 RESID 145 (Q): CB 25.574 25.574 28.166 -2.592 RESID 145 (Q): H 8.160 8.160 8.643 -0.483 RESID 146 (E): N 118.425 118.425 119.759 -1.334 RESID 146 (E): HA 4.079 4.079 4.048 0.031 RESID 146 (E): C 176.044 176.044 178.648 -2.604 RESID 146 (E): CA 55.748 55.748 58.089 -2.341 RESID 146 (E): CB 27.020 27.020 29.398 -2.378 RESID 146 (E): H 7.687 7.687 7.541 0.146 RESID 147 (L): N 119.274 119.274 121.284 -2.010 RESID 147 (L): HA 3.974 3.974 3.815 0.159 RESID 147 (L): CA 54.492 54.492 58.110 -3.618 RESID 147 (L): CB 39.483 39.483 41.276 -1.793 RESID 147 (L): H 7.906 7.906 8.159 -0.253 RESID 148 (N): N 115.796 115.796 117.111 -1.315 RESID 148 (N): HA 4.416 4.416 4.215 0.201 RESID 148 (N): CA 51.937 51.937 55.637 -3.700 RESID 148 (N): CB 37.015 37.015 38.405 -1.390 RESID 148 (N): H 7.831 7.831 8.050 -0.219 RESID 149 (K): N 118.676 118.676 117.251 1.425 RESID 149 (K): HA 4.213 4.213 4.560 -0.347 RESID 149 (K): CA 54.505 54.505 54.530 -0.025 RESID 149 (K): CB 30.369 30.369 31.782 -1.413 RESID 149 (K): H 7.563 7.563 7.370 0.193 RESID 150 (Q): N 119.042 119.042 119.367 -0.325 RESID 150 (Q): HA 4.244 4.244 4.197 0.047 RESID 150 (Q): CA 53.800 53.800 56.562 -2.762 RESID 150 (Q): CB 26.378 26.378 29.426 -3.048 RESID 150 (Q): H 7.916 7.916 7.413 0.503 RESID 151 (T): N 113.584 113.584 113.132 0.452 RESID 151 (T): HA 4.249 4.249 4.188 0.061 RESID 151 (T): CA 60.157 60.157 62.307 -2.150 RESID 151 (T): CB 66.718 66.718 69.291 -2.573 RESID 151 (T): H 8.035 8.035 8.182 -0.147 RESID 152 (K): N 121.773 121.773 120.771 1.002 RESID 152 (K): HA 4.262 4.262 4.074 0.188 RESID 152 (K): C 174.612 174.612 175.903 -1.291 RESID 152 (K): CA 54.295 54.295 57.373 -3.078 RESID 152 (K): CB 30.028 30.028 31.113 -1.085 RESID 152 (K): H 8.072 8.072 8.487 -0.415 RESID 153 (K): N 119.573 119.573 125.611 -6.038 RESID 153 (K): HA 4.217 4.217 4.506 -0.289 RESID 153 (K): C 173.729 173.729 175.494 -1.765 RESID 153 (K): CA 54.498 54.498 55.520 -1.022 RESID 153 (K): CB 29.906 29.906 32.953 -3.047 RESID 153 (K): H 8.035 8.035 8.178 -0.143 RESID 154 (N): N 116.954 116.954 119.579 -2.625 RESID 154 (N): HA 4.769 4.769 4.512 0.257 RESID 154 (N): CA 51.500 51.500 53.384 -1.884 RESID 154 (N): CB 36.417 36.417 38.765 -2.348 RESID 154 (N): H 8.115 8.115 8.139 -0.024 RESID 155 (M): N 121.588 121.588 117.174 4.414 RESID 155 (M): HA 4.728 4.728 4.913 -0.185 RESID 155 (M): C 171.622 171.622 174.165 -2.543 RESID 155 (M): CA 52.041 52.041 54.873 -2.832 RESID 155 (M): CB 31.515 31.515 36.114 -4.599 RESID 155 (M): H 8.247 8.247 8.276 -0.029 RESID 156 (T): N 112.525 112.525 112.098 0.427 RESID 156 (T): HA 5.246 5.246 4.989 0.257 RESID 156 (T): C 171.869 171.869 172.614 -0.745 RESID 156 (T): CA 57.090 57.090 61.477 -4.387 RESID 156 (T): CB 70.166 70.166 71.505 -1.339 RESID 156 (T): H 7.868 7.868 8.213 -0.345 RESID 157 (I): N 118.302 118.302 121.971 -3.669 RESID 157 (I): HA 4.239 4.239 4.474 -0.235 RESID 157 (I): C 172.628 172.628 174.985 -2.357 RESID 157 (I): CA 59.052 59.052 60.917 -1.865 RESID 157 (I): CB 39.243 39.243 41.790 -2.547 RESID 157 (I): H 8.386 8.386 8.899 -0.513 RESID 158 (D): N 128.218 128.218 127.405 0.813 RESID 158 (D): HA 4.337 4.337 4.371 -0.034 RESID 158 (D): C 173.321 173.321 176.805 -3.484 RESID 158 (D): CA 52.762 52.762 55.474 -2.712 RESID 158 (D): CB 37.115 37.115 39.806 -2.691 RESID 158 (D): H 9.300 9.300 9.182 0.118 RESID 159 (G): N 102.560 102.560 101.962 0.598 RESID 159 (G): CA 42.883 42.883 45.076 -2.193 RESID 159 (G): H 8.469 8.469 8.220 0.249 RESID 160 (K): N 121.770 121.770 122.451 -0.681 RESID 160 (K): HA 4.566 4.566 4.692 -0.126 RESID 160 (K): C 172.868 172.868 175.333 -2.465 RESID 160 (K): CA 52.688 52.688 54.406 -1.718 RESID 160 (K): CB 30.130 30.130 34.624 -4.494 RESID 160 (K): H 8.034 8.034 7.934 0.100 RESID 161 (E): N 123.150 123.150 124.136 -0.986 RESID 161 (E): HA 4.266 4.266 4.987 -0.721 RESID 161 (E): C 173.610 173.610 175.828 -2.218 RESID 161 (E): CA 54.388 54.388 55.597 -1.209 RESID 161 (E): CB 28.018 28.018 31.094 -3.076 RESID 161 (E): H 8.551 8.551 8.633 -0.082 RESID 162 (L): N 123.255 123.255 114.387 8.868 RESID 162 (L): HA 4.939 4.939 4.954 -0.015 RESID 162 (L): C 173.609 173.609 174.889 -1.280 RESID 162 (L): CA 50.918 50.918 54.163 -3.245 RESID 162 (L): CB 41.030 41.030 44.688 -3.659 RESID 162 (L): H 8.332 8.332 8.004 0.328 RESID 163 (T): N 115.587 115.587 112.374 3.213 RESID 163 (T): HA 4.536 4.536 4.712 -0.176 RESID 163 (T): C 170.428 170.428 173.047 -2.619 RESID 163 (T): CA 59.334 59.334 60.944 -1.610 RESID 163 (T): CB 68.883 68.883 71.175 -2.292 RESID 163 (T): H 8.541 8.541 8.063 0.478 RESID 164 (I): N 127.058 127.058 122.798 4.260 RESID 164 (I): HA 5.164 5.164 4.304 0.860 RESID 164 (I): CA 56.814 56.814 60.638 -3.824 RESID 164 (I): CB 37.130 37.130 39.830 -2.700 RESID 164 (I): H 8.871 8.871 8.630 0.241 RESID 165 (S): N 122.727 122.727 120.693 2.034 RESID 165 (S): HA 5.305 5.305 4.923 0.382 RESID 165 (S): CA 53.505 53.505 55.663 -2.158 RESID 165 (S): CB 61.937 61.937 64.377 -2.440 RESID 165 (S): H 9.327 9.327 8.194 1.133 RESID 166 (P): HA 4.320 4.320 4.376 -0.056 RESID 166 (P): C 170.973 170.973 175.173 -4.200 RESID 166 (P): CA 60.363 60.363 62.624 -2.261 RESID 166 (P): CB 29.866 29.866 32.208 -2.342 RESID 167 (A): N 120.909 120.909 120.843 0.066 RESID 167 (A): HA 4.809 4.809 4.719 0.090 RESID 167 (A): CA 47.629 47.629 51.402 -3.773 RESID 167 (A): CB 20.021 20.021 22.059 -2.038 RESID 167 (A): H 8.258 8.258 7.432 0.826 RESID 168 (Y): N 117.928 117.928 120.546 -2.618 RESID 168 (Y): HA 5.123 5.123 5.046 0.077 RESID 168 (Y): C 171.450 171.450 174.364 -2.914 RESID 168 (Y): CA 53.412 53.412 56.433 -3.021 RESID 168 (Y): CB 40.023 40.023 42.525 -2.502 RESID 168 (Y): H 8.300 8.300 8.786 -0.486 RESID 169 (L): N 123.466 123.466 122.733 0.733 RESID 169 (L): HA 5.030 5.030 4.443 0.587 RESID 169 (L): C 172.024 172.024 174.610 -2.586 RESID 169 (L): CA 51.286 51.286 54.517 -3.231 RESID 169 (L): CB 42.944 42.944 43.060 -0.116 RESID 169 (L): H 9.295 9.295 8.711 0.584 RESID 170 (L): N 126.697 126.697 123.004 3.693 RESID 170 (L): HA 4.618 4.618 4.486 0.132 RESID 170 (L): CA 50.887 50.887 53.598 -2.711 RESID 170 (L): CB 42.678 42.678 45.036 -2.358 RESID 170 (L): H 8.660 8.660 8.382 0.278 RESID 171 (W): N 124.921 124.921 121.435 3.486 RESID 171 (W): HA 5.088 5.088 5.404 -0.316 RESID 171 (W): C 172.381 172.381 174.564 -2.183 RESID 171 (W): CA 54.029 54.029 53.796 0.233 RESID 171 (W): CB 28.203 28.203 31.591 -3.388 RESID 171 (W): H 8.373 8.373 7.935 0.438 N HA C CA CB H RESID 6 (L): -5.914 0.369 -2.444 -2.740 -2.053 0.021 RESID 7 (V): 3.817 0.202 -1.373 -2.663 -3.076 1.161 RESID 8 (L): 8.504 0.140 -3.580 -2.493 -4.470 0.721 RESID 9 (D): 3.258 0.274 ----- -3.501 2.699 0.491 RESID 10 (P): ----- 0.767 -2.933 -1.903 -0.223 ----- RESID 11 (A): -3.437 -0.554 0.035 -2.028 -4.192 -0.560 RESID 12 (L): -2.840 -0.381 ----- -1.741 -4.166 0.074 RESID 13 (P): ----- -0.168 ----- -2.025 -2.761 ----- RESID 14 (A): 0.075 -0.160 -2.563 -1.901 -1.858 -0.198 RESID 15 (N): -5.361 -0.317 -2.600 -2.376 -5.149 0.284 RESID 16 (I): 0.055 0.119 ----- -2.957 -3.571 -0.122 RESID 17 (T): 5.358 0.160 -2.425 -2.736 -1.571 0.720 RESID 18 (L): -0.493 -0.147 -1.882 -2.221 -2.500 0.202 RESID 19 (K): -2.550 -0.084 ----- -2.697 -2.231 -0.590 RESID 20 (D): -2.616 -0.105 -2.440 -1.217 -1.661 -0.369 RESID 21 (L): -2.557 -0.079 ----- -2.992 -2.007 0.045 RESID 23 (S): -5.077 0.053 ----- -3.099 -2.713 -0.385 RESID 24 (L): 4.579 -0.073 ----- -1.089 -1.770 0.096 RESID 25 (Y): 0.262 -0.322 ----- -2.656 -1.312 0.757 RESID 26 (P): ----- 0.151 -2.084 -2.045 -2.658 ----- RESID 27 (S): -2.629 0.272 ----- -3.025 -2.848 0.424 RESID 28 (F): 2.703 0.050 ----- -4.025 -5.005 0.662 RESID 29 (H): -2.415 -0.035 -3.531 -2.428 -1.889 -0.581 RESID 30 (S): 0.468 0.376 -3.460 -3.062 -3.441 0.631 RESID 31 (A): 0.382 -0.580 ----- -1.620 -2.697 0.471 RESID 32 (S): -2.573 0.043 -1.788 -2.872 -1.048 0.382 RESID 33 (D): -2.722 -0.152 -3.050 -2.265 -2.742 -0.252 RESID 34 (I): -2.444 0.418 -2.973 -3.882 -3.002 0.422 RESID 35 (F): -3.561 -0.039 ----- -3.125 -5.534 -0.314 RESID 36 (N): -1.147 0.436 ----- -2.838 -2.707 0.207 RESID 37 (V): -4.364 -0.069 -3.035 -3.682 -1.227 0.640 RESID 38 (A): 3.333 0.058 ----- -2.088 -3.425 0.743 RESID 39 (K): 3.555 -0.302 ----- -2.580 -2.284 0.157 RESID 40 (P): ----- -0.266 -1.476 -2.025 -2.558 ----- RESID 41 (K): 0.747 -0.433 ----- -0.600 -3.331 0.743 RESID 42 (N): -4.842 -0.059 ----- -1.597 -2.706 -0.008 RESID 43 (P): ----- 0.071 -3.643 -2.078 -2.885 ----- RESID 44 (S): -0.142 0.023 ----- -2.594 -2.817 -0.561 RESID 45 (T): 3.247 0.045 -3.257 -2.306 -2.943 0.861 RESID 46 (N): 1.256 0.399 -1.259 -2.890 -3.048 -0.064 RESID 47 (V): 0.100 -0.225 -1.525 -2.071 -2.709 0.144 RESID 48 (S): 1.505 0.036 ----- -1.234 -3.526 0.648 RESID 49 (V): 6.369 -0.020 -3.732 -2.932 -4.806 0.818 RESID 50 (V): 3.969 -0.359 -2.741 -2.091 -5.340 1.121 RESID 51 (V): 3.231 -0.107 ----- -2.344 -3.599 -0.018 RESID 52 (F): 0.458 0.024 ----- 1.575 -1.247 -0.463 RESID 53 (D): -2.520 0.274 -2.655 -2.747 -1.846 1.107 RESID 54 (S): 1.099 0.350 ----- -3.545 -1.080 -0.094 RESID 55 (T): -1.189 -0.088 -2.963 -2.663 -3.053 0.587 RESID 56 (K): 2.096 -0.027 -3.219 -3.562 -2.306 -0.174 RESID 57 (D): 0.076 -0.014 ----- -2.999 -2.178 -0.469 RESID 58 (V): 0.934 -0.077 ----- -3.364 -3.101 -0.165 RESID 59 (E): 2.872 -0.004 ----- -2.234 -2.457 -0.451 RESID 60 (D): -0.169 0.071 ----- -2.536 -2.947 0.547 RESID 61 (A): 2.914 0.168 -2.020 -2.122 -0.091 0.794 RESID 62 (H): 0.393 -0.422 ----- -2.104 -0.313 0.220 RESID 63 (S): -0.287 -0.267 -2.702 -1.788 -2.543 0.487 RESID 64 (G): -2.774 ----- ----- -3.273 ----- 0.052 RESID 65 (L): 1.895 -0.260 ----- -1.158 -1.557 0.007 RESID 66 (L): -0.042 -0.121 ----- -2.199 -0.779 0.398 RESID 67 (K): 1.569 -0.147 ----- -1.697 -2.906 0.198 RESID 68 (G): -1.205 ----- -2.763 -3.035 ----- -0.149 RESID 69 (N): -1.504 -0.013 -1.425 -2.206 -1.253 0.035 RESID 70 (S): -1.383 -0.322 -1.158 -2.046 -4.684 0.385 RESID 71 (R): -2.168 -0.278 ----- -2.068 -2.393 -0.107 RESID 72 (Q): 1.041 -0.043 -2.188 -1.664 -2.549 0.075 RESID 73 (T): 1.922 -0.194 -2.878 -1.986 -2.798 -0.014 RESID 74 (V): 1.897 1.097 -3.504 -4.257 -0.697 -0.398 RESID 75 (W): 2.334 -0.028 -3.339 -2.494 -2.441 0.662 RESID 76 (R): 1.798 0.144 ----- -2.645 -3.808 0.017 RESID 77 (G): 0.046 ----- -2.962 -1.616 ----- -0.110 RESID 78 (Y): -3.975 0.470 ----- -2.661 -0.137 0.214 RESID 79 (L): -4.718 1.004 -2.202 -4.641 -0.068 0.387 RESID 80 (T): 2.293 0.942 -3.786 -5.651 -2.674 1.477 RESID 81 (T): -2.651 0.194 -0.549 -2.235 -0.850 -0.851 RESID 82 (D): 1.969 -0.205 ----- -2.359 -1.955 0.588 RESID 83 (K): -6.644 -0.219 -1.735 -3.045 -0.844 -0.675 RESID 84 (E): -3.128 -0.242 -2.093 -1.957 -2.797 -0.396 RESID 85 (V): -3.396 -0.076 ----- -2.412 -3.516 -0.722 RESID 87 (G): -0.994 ----- -2.794 -1.919 ----- 0.099 RESID 88 (L): -0.814 0.451 ----- -3.511 -1.464 -0.450 RESID 89 (V): -0.992 -0.054 ----- -1.834 -2.191 0.756 RESID 90 (L): 2.000 -0.310 -4.891 -1.876 -2.822 0.178 RESID 91 (M): 3.973 0.318 ----- -4.712 -4.157 0.325 RESID 92 (Q): 4.699 -0.502 -1.821 0.753 -3.692 0.294 RESID 93 (D): -2.184 0.144 ----- -2.901 -2.033 0.652 RESID 94 (L): -1.489 0.847 ----- -3.896 -0.911 -0.134 RESID 95 (A): -3.992 -0.121 -3.017 -2.496 -1.540 0.553 RESID 96 (F): 0.447 0.638 -2.984 -2.137 -3.662 1.034 RESID 97 (L): 5.764 0.750 -2.630 -4.649 -2.449 0.941 RESID 98 (S): 2.809 0.369 ----- -1.011 -1.411 1.287 RESID 99 (G): -3.090 ----- ----- -3.137 ----- 0.183 RESID 100 (F): -5.981 -0.020 ----- -4.701 -2.958 -0.782 RESID 101 (P): ----- -0.025 ----- -1.153 -1.596 ----- RESID 102 (P): ----- 0.219 -2.889 -3.054 -3.440 ----- RESID 103 (T): -2.009 -0.138 ----- -3.225 -2.339 -0.967 RESID 104 (F): -0.707 -0.229 ----- -2.176 -2.793 -0.035 RESID 105 (K): 1.125 -0.170 -2.685 -2.777 -1.552 0.140 RESID 106 (E): -0.266 0.204 ----- -3.369 -1.678 0.044 RESID 107 (T): 8.349 0.037 ----- 0.320 -4.761 0.436 RESID 108 (N): -0.395 -0.141 -2.742 -1.844 -2.835 0.276 RESID 109 (Q): -0.921 0.081 -3.472 -3.523 -1.755 -0.356 RESID 110 (L): 0.681 -0.837 -4.243 -3.589 -2.091 -0.930 RESID 111 (K): -1.310 -0.562 ----- -1.138 -1.721 0.049 RESID 112 (T): -3.278 -0.457 -1.299 0.057 -2.090 -0.492 RESID 113 (K): -3.013 -0.016 -2.682 -4.004 -4.265 -0.994 RESID 114 (L): -3.090 -0.281 ----- -2.656 -2.817 -0.251 RESID 115 (P): ----- -0.043 -2.065 -2.047 -3.082 ----- RESID 116 (E): 3.162 0.229 ----- -2.861 -1.542 0.264 RESID 117 (N): -1.094 -0.073 -3.477 -2.639 -3.087 0.493 RESID 118 (L): 0.787 -0.206 ----- -1.598 -1.864 -0.086 RESID 119 (S): 0.931 -0.692 -2.139 0.718 -3.065 0.799 RESID 120 (S): -6.068 0.070 ----- -4.417 -2.602 -0.288 RESID 121 (K): 1.296 0.132 -2.462 -2.151 1.366 -0.570 RESID 122 (V): -6.986 1.133 ----- -6.318 1.164 -0.440 RESID 123 (K): -0.149 -0.008 -2.406 -3.468 -1.767 0.482 RESID 124 (L): 7.260 -0.394 -2.437 -2.466 -4.967 0.986 RESID 125 (L): 8.431 -0.437 -1.599 -1.632 -3.138 0.473 RESID 126 (Q): -6.357 -0.055 ----- -3.655 1.534 -0.683 RESID 127 (L): 2.051 -0.275 ----- -1.993 -1.483 0.448 RESID 128 (Y): 4.307 0.249 ----- -3.722 -5.539 0.849 RESID 129 (S): 3.037 -0.387 ----- -7.118 -3.470 -0.135 RESID 130 (E): 1.647 -0.211 -0.551 -1.058 -4.003 0.877 RESID 131 (A): -3.698 -0.092 -4.184 -3.285 -1.604 -0.681 RESID 132 (S): -7.186 -0.973 -3.114 -2.264 -3.214 -0.679 RESID 133 (V): -6.353 0.686 -2.931 -3.863 -1.566 -0.198 RESID 134 (A): 0.747 0.006 ----- -2.881 -2.438 1.178 RESID 135 (L): 5.004 0.618 ----- 9.694 -1.632 0.726 RESID 136 (L): 7.072 0.517 -3.125 -3.915 -1.827 1.442 RESID 137 (K): 0.148 0.427 ----- -4.054 -1.279 0.702 RESID 138 (L): 6.843 -0.700 -2.368 -1.801 -5.204 0.564 RESID 139 (N): 2.358 -0.364 -1.316 -0.966 -4.013 -0.576 RESID 140 (N): -0.468 -0.125 ----- -2.547 -1.203 1.083 RESID 141 (P): ----- -0.295 ----- -1.245 -3.691 ----- RESID 142 (K): -4.514 0.045 -1.667 -2.675 -2.738 -0.432 RESID 143 (D): 2.102 -0.115 ----- -0.467 -2.919 0.374 RESID 144 (F): -3.259 -0.303 ----- -1.570 -3.009 0.069 RESID 145 (Q): -0.494 0.107 -3.057 -2.905 -2.592 -0.483 RESID 146 (E): -1.334 0.031 -2.604 -2.341 -2.378 0.146 RESID 147 (L): -2.010 0.159 ----- -3.618 -1.793 -0.253 RESID 148 (N): -1.315 0.201 ----- -3.700 -1.390 -0.219 RESID 149 (K): 1.425 -0.347 ----- -0.025 -1.413 0.193 RESID 150 (Q): -0.325 0.047 ----- -2.762 -3.048 0.503 RESID 151 (T): 0.452 0.061 ----- -2.150 -2.573 -0.147 RESID 152 (K): 1.002 0.188 -1.291 -3.078 -1.085 -0.415 RESID 153 (K): -6.038 -0.289 -1.765 -1.022 -3.047 -0.143 RESID 154 (N): -2.625 0.257 ----- -1.884 -2.348 -0.024 RESID 155 (M): 4.414 -0.185 -2.543 -2.832 -4.599 -0.029 RESID 156 (T): 0.427 0.257 -0.745 -4.387 -1.339 -0.345 RESID 157 (I): -3.669 -0.235 -2.357 -1.865 -2.547 -0.513 RESID 158 (D): 0.813 -0.034 -3.484 -2.712 -2.691 0.118 RESID 159 (G): 0.598 ----- ----- -2.193 ----- 0.249 RESID 160 (K): -0.681 -0.126 -2.465 -1.718 -4.494 0.100 RESID 161 (E): -0.986 -0.721 -2.218 -1.209 -3.076 -0.082 RESID 162 (L): 8.868 -0.015 -1.280 -3.245 -3.659 0.328 RESID 163 (T): 3.213 -0.176 -2.619 -1.610 -2.292 0.478 RESID 164 (I): 4.260 0.860 ----- -3.824 -2.700 0.241 RESID 165 (S): 2.034 0.382 ----- -2.158 -2.440 1.133 RESID 166 (P): ----- -0.056 -4.200 -2.261 -2.342 ----- RESID 167 (A): 0.066 0.090 ----- -3.773 -2.038 0.826 RESID 168 (Y): -2.618 0.077 -2.914 -3.021 -2.502 -0.486 RESID 169 (L): 0.733 0.587 -2.586 -3.231 -0.116 0.584 RESID 170 (L): 3.693 0.132 ----- -2.711 -2.358 0.278 RESID 171 (W): 3.486 -0.316 -2.183 0.233 -3.388 0.438 DATA CS_STAT_INFO N RMS: 3.386 ppm Count: 155 Average Difference: -0.015 +/- 3.397 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 159 Average Difference: -0.007 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 2.664 ppm Count: 87 Average Difference: 2.513 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 2.873 ppm Count: 165 Average Difference: 2.440 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 2.798 ppm Count: 159 Average Difference: 2.465 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 155 Average Difference: -0.155 +/- 0.532 ppm