For BMRB entry 25685: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 125.027 -3.494 RESID 4 (A): C 177.632 177.632 178.687 -1.055 RESID 4 (A): CA 55.117 55.117 55.252 -0.135 RESID 4 (A): CB 18.448 18.448 18.434 0.014 RESID 4 (A): H 7.977 7.977 7.487 0.490 RESID 5 (F): N 119.988 119.988 119.292 0.696 RESID 5 (F): CA 60.759 60.759 60.371 0.388 RESID 5 (F): CB 39.221 39.221 38.762 0.459 RESID 5 (F): H 8.210 8.210 8.403 -0.193 RESID 6 (A): C 179.794 179.794 179.369 0.425 RESID 6 (A): CA 55.619 55.619 54.629 0.990 RESID 6 (A): CB 17.911 17.911 17.901 0.010 RESID 6 (A): H 8.417 8.417 7.404 1.013 RESID 7 (L): N 115.852 115.852 119.326 -3.474 RESID 7 (L): C 180.196 180.196 179.022 1.174 RESID 7 (L): CA 57.528 57.528 58.022 -0.494 RESID 7 (L): CB 40.060 40.060 41.980 -1.920 RESID 7 (L): H 8.741 8.741 7.785 0.956 RESID 8 (G): N 110.199 110.199 106.804 3.395 RESID 8 (G): C 176.430 176.430 176.108 0.322 RESID 8 (G): CA 46.960 46.960 47.381 -0.421 RESID 8 (G): H 8.179 8.179 7.779 0.400 RESID 9 (I): N 122.346 122.346 122.673 -0.327 RESID 9 (I): C 178.143 178.143 177.691 0.452 RESID 9 (I): CA 65.048 65.048 64.607 0.441 RESID 9 (I): CB 36.841 36.841 37.630 -0.789 RESID 9 (I): H 7.788 7.788 7.188 0.600 RESID 10 (L): N 117.560 117.560 119.333 -1.773 RESID 10 (L): C 179.501 179.501 178.818 0.683 RESID 10 (L): CA 58.068 58.068 58.663 -0.595 RESID 10 (L): CB 40.776 40.776 40.675 0.101 RESID 10 (L): H 8.044 8.044 7.510 0.534 RESID 11 (S): N 113.830 113.830 113.905 -0.075 RESID 11 (S): CA 61.769 61.769 61.414 0.355 RESID 11 (S): CB 63.395 63.395 63.126 0.269 RESID 11 (S): H 8.140 8.140 7.371 0.769 RESID 12 (V): N 121.343 121.343 120.741 0.602 RESID 12 (V): C 176.753 176.753 177.589 -0.836 RESID 12 (V): CA 64.583 64.583 65.278 -0.695 RESID 12 (V): CB 31.067 31.067 31.429 -0.362 RESID 12 (V): H 7.587 7.587 7.762 -0.175 RESID 13 (F): N 115.225 115.225 119.746 -4.521 RESID 13 (F): C 177.349 177.349 175.883 1.466 RESID 13 (F): CA 58.730 58.730 60.664 -1.934 RESID 13 (F): CB 39.785 39.785 39.209 0.577 RESID 13 (F): H 7.474 7.474 7.236 0.238 RESID 14 (S): N 116.075 116.075 115.385 0.690 RESID 14 (S): H 7.955 7.955 7.907 0.048 RESID 15 (P): C 177.590 177.590 176.921 0.669 RESID 15 (P): CA 65.464 65.464 64.323 1.141 RESID 16 (A): N 116.288 116.288 118.003 -1.715 RESID 16 (A): C 177.563 177.563 176.728 0.835 RESID 16 (A): CA 53.010 53.010 52.135 0.875 RESID 16 (A): CB 19.975 19.975 18.201 1.774 RESID 16 (A): H 7.455 7.455 7.799 -0.344 RESID 17 (V): N 112.072 112.072 118.887 -6.815 RESID 17 (V): CA 63.117 63.117 62.713 0.404 RESID 17 (V): CB 33.209 33.209 31.706 1.503 RESID 17 (V): H 7.525 7.525 8.271 -0.746 RESID 18 (L): N 121.205 121.205 129.210 -8.005 RESID 18 (L): CA 58.971 58.971 58.130 0.841 RESID 18 (L): CB 41.161 41.161 40.308 0.853 RESID 18 (L): H 8.191 8.191 8.975 -0.784 RESID 19 (P): C 177.697 177.697 176.647 1.050 RESID 19 (P): CA 65.181 65.181 63.238 1.943 RESID 20 (V): N 111.723 111.723 116.351 -4.628 RESID 20 (V): C 177.137 177.137 174.600 2.537 RESID 20 (V): CA 62.494 62.494 62.204 0.290 RESID 20 (V): CB 31.677 31.677 32.032 -0.355 RESID 20 (V): H 7.571 7.571 7.777 -0.206 RESID 21 (V): N 121.705 121.705 119.599 2.106 RESID 21 (V): CA 68.305 68.305 61.827 6.478 RESID 21 (V): H 7.732 7.732 7.693 0.039 RESID 24 (I): C 174.359 174.359 175.978 -1.619 RESID 25 (F): N 120.132 120.132 118.065 2.067 RESID 25 (F): C 175.945 175.945 174.778 1.167 RESID 25 (F): CA 60.544 60.544 58.667 1.877 RESID 25 (F): H 8.082 8.082 8.422 -0.340 RESID 26 (A): N 121.341 121.341 122.322 -0.981 RESID 26 (A): CB 19.784 19.784 21.039 -1.255 RESID 26 (A): H 7.539 7.539 7.675 -0.136 RESID 27 (G): N 107.530 107.530 105.598 1.932 RESID 27 (G): C 174.252 174.252 172.757 1.495 RESID 27 (G): CA 45.474 45.474 45.011 0.463 RESID 27 (G): H 7.997 7.997 8.551 -0.554 RESID 28 (S): N 116.299 116.299 114.444 1.855 RESID 28 (S): C 175.759 175.759 173.418 2.341 RESID 28 (S): CA 58.526 58.526 58.317 0.209 RESID 28 (S): CB 64.373 64.373 62.788 1.585 RESID 28 (S): H 8.115 8.115 8.342 -0.227 RESID 34 (D): C 177.621 177.621 178.428 -0.807 RESID 34 (D): CA 57.082 57.082 57.169 -0.087 RESID 35 (A): N 120.662 120.662 122.343 -1.681 RESID 35 (A): C 179.168 179.168 179.803 -0.635 RESID 35 (A): CA 55.459 55.459 54.712 0.747 RESID 35 (A): CB 18.819 18.819 18.228 0.591 RESID 35 (A): H 8.090 8.090 7.504 0.586 RESID 36 (F): N 117.638 117.638 117.021 0.617 RESID 36 (F): C 177.057 177.057 177.877 -0.820 RESID 36 (F): CA 61.472 61.472 61.598 -0.126 RESID 36 (F): CB 38.860 38.860 38.787 0.073 RESID 36 (F): H 8.227 8.227 8.293 -0.066 RESID 37 (L): N 119.312 119.312 119.944 -0.632 RESID 37 (L): C 179.798 179.798 178.976 0.822 RESID 37 (L): CA 58.181 58.181 57.649 0.532 RESID 37 (L): CB 40.835 40.835 41.065 -0.230 RESID 37 (L): H 8.588 8.588 7.709 0.879 RESID 38 (I): N 119.057 119.057 119.086 -0.029 RESID 38 (I): C 177.597 177.597 177.610 -0.013 RESID 38 (I): CA 64.827 64.827 64.893 -0.066 RESID 38 (I): CB 36.321 36.321 37.989 -1.668 RESID 38 (I): H 7.932 7.932 7.569 0.363 RESID 39 (V): N 118.758 118.758 116.900 1.858 RESID 39 (V): C 179.533 179.533 177.597 1.936 RESID 39 (V): CA 66.687 66.687 65.762 0.925 RESID 39 (V): CB 30.598 30.598 31.165 -0.567 RESID 39 (V): H 7.922 7.922 7.342 0.580 RESID 40 (A): N 125.385 125.385 121.650 3.735 RESID 40 (A): C 179.200 179.200 179.675 -0.475 RESID 40 (A): CA 55.283 55.283 55.000 0.283 RESID 40 (A): CB 17.197 17.197 18.385 -1.188 RESID 40 (A): H 9.091 9.091 7.598 1.493 RESID 41 (G): N 106.978 106.978 107.210 -0.232 RESID 41 (G): C 176.171 176.171 175.921 0.250 RESID 41 (G): CA 47.322 47.322 47.046 0.276 RESID 41 (G): H 8.565 8.565 7.884 0.681 RESID 42 (L): N 126.914 126.914 119.278 7.636 RESID 42 (L): C 178.119 178.119 178.653 -0.534 RESID 42 (L): CA 58.523 58.523 57.597 0.926 RESID 42 (L): CB 42.125 42.125 41.316 0.809 RESID 42 (L): H 8.573 8.573 7.582 0.991 RESID 46 (M): N 121.710 121.710 121.070 0.640 RESID 46 (M): C 179.540 179.540 178.362 1.178 RESID 46 (M): CA 55.968 55.968 58.817 -2.849 RESID 46 (M): H 8.589 8.589 7.471 1.118 RESID 47 (L): N 117.448 117.448 120.569 -3.121 RESID 47 (L): HA 3.992 3.992 4.198 -0.206 RESID 47 (L): C 179.082 179.082 178.241 0.841 RESID 47 (L): CA 58.157 58.157 57.750 0.407 RESID 47 (L): CB 41.858 41.858 41.758 0.100 RESID 47 (L): H 8.769 8.769 7.901 0.868 RESID 48 (I): N 117.500 117.500 118.297 -0.797 RESID 48 (I): C 180.298 180.298 177.804 2.494 RESID 48 (I): CA 65.627 65.627 64.119 1.508 RESID 48 (I): CB 37.839 37.839 37.841 -0.002 RESID 48 (I): H 8.093 8.093 7.386 0.707 RESID 49 (L): N 123.708 123.708 118.046 5.662 RESID 49 (L): C 179.721 179.721 178.431 1.290 RESID 49 (L): CA 58.788 58.788 57.047 1.741 RESID 49 (L): CB 40.761 40.761 41.152 -0.391 RESID 49 (L): H 8.833 8.833 7.648 1.185 RESID 50 (G): N 109.284 109.284 106.313 2.971 RESID 50 (G): C 176.937 176.937 174.632 2.305 RESID 50 (G): CA 47.821 47.821 47.447 0.374 RESID 50 (G): H 9.658 9.658 7.900 1.758 RESID 51 (Y): N 125.640 125.640 120.107 5.533 RESID 51 (Y): C 177.102 177.102 175.542 1.560 RESID 51 (Y): CA 61.948 61.948 57.838 4.110 RESID 51 (Y): CB 38.871 38.871 41.245 -2.374 RESID 51 (Y): H 8.795 8.795 7.580 1.215 RESID 52 (T): N 116.273 116.273 113.755 2.518 RESID 52 (T): C 176.969 176.969 174.055 2.914 RESID 52 (T): CA 67.972 67.972 62.581 5.391 RESID 52 (T): H 8.456 8.456 8.195 0.261 RESID 53 (A): N 122.122 122.122 130.912 -8.790 RESID 53 (A): C 179.907 179.907 178.670 1.237 RESID 53 (A): CA 55.722 55.722 54.116 1.606 RESID 53 (A): CB 18.786 18.786 18.852 -0.066 RESID 53 (A): H 9.058 9.058 8.796 0.262 RESID 54 (S): N 115.434 115.434 110.774 4.660 RESID 54 (S): C 176.433 176.433 173.941 2.492 RESID 54 (S): CA 55.828 55.828 59.834 -4.006 RESID 54 (S): H 8.040 8.040 8.504 -0.464 RESID 55 (L): N 123.045 123.045 119.569 3.476 RESID 55 (L): C 178.789 178.789 174.663 4.126 RESID 55 (L): CA 57.633 57.633 55.011 2.622 RESID 55 (L): CB 41.293 41.293 42.311 -1.018 RESID 55 (L): H 8.255 8.255 7.863 0.392 RESID 56 (F): N 114.426 114.426 120.660 -6.234 RESID 56 (F): C 177.507 177.507 175.015 2.492 RESID 56 (F): CA 61.068 61.068 58.336 2.732 RESID 56 (F): CB 40.107 40.107 39.823 0.284 RESID 56 (F): H 7.590 7.590 7.913 -0.323 RESID 57 (F): N 114.701 114.701 118.918 -4.217 RESID 57 (F): C 176.203 176.203 176.566 -0.363 RESID 57 (F): CA 58.503 58.503 58.278 0.225 RESID 57 (F): CB 41.114 41.114 39.753 1.361 RESID 57 (F): H 8.514 8.514 8.114 0.400 RESID 58 (G): N 111.041 111.041 110.163 0.878 RESID 58 (G): C 174.240 174.240 176.042 -1.802 RESID 58 (G): CA 44.827 44.827 47.329 -2.502 RESID 58 (G): H 7.998 7.998 8.511 -0.513 RESID 59 (F): N 127.950 127.950 120.850 7.100 RESID 59 (F): C 176.612 176.612 177.246 -0.634 RESID 59 (F): CA 61.598 61.598 59.756 1.842 RESID 59 (F): CB 40.870 40.870 38.918 1.952 RESID 59 (F): H 9.105 9.105 8.287 0.818 RESID 60 (F): N 114.868 114.868 119.838 -4.970 RESID 60 (F): C 177.989 177.989 177.186 0.803 RESID 60 (F): CA 61.517 61.517 61.650 -0.133 RESID 60 (F): CB 38.248 38.248 39.197 -0.949 RESID 60 (F): H 8.796 8.796 8.169 0.627 RESID 61 (R): N 118.812 118.812 117.794 1.018 RESID 61 (R): C 177.813 177.813 178.405 -0.592 RESID 61 (R): CA 60.497 60.497 59.210 1.287 RESID 61 (R): CB 28.915 28.915 29.573 -0.657 RESID 61 (R): H 7.600 7.600 7.859 -0.259 RESID 62 (V): N 119.157 119.157 117.495 1.662 RESID 62 (V): C 177.670 177.670 177.394 0.276 RESID 62 (V): CA 66.749 66.749 65.699 1.050 RESID 62 (V): CB 30.306 30.306 30.693 -0.387 RESID 62 (V): H 7.679 7.679 7.530 0.149 RESID 63 (V): N 117.999 117.999 120.100 -2.101 RESID 63 (V): C 177.639 177.639 177.674 -0.035 RESID 63 (V): CA 66.836 66.836 65.901 0.935 RESID 63 (V): CB 30.496 30.496 30.592 -0.096 RESID 63 (V): H 7.429 7.429 7.422 0.007 RESID 64 (A): N 120.451 120.451 122.253 -1.802 RESID 64 (A): C 179.134 179.134 179.533 -0.399 RESID 64 (A): CA 55.618 55.618 54.850 0.768 RESID 64 (A): CB 17.950 17.950 17.878 0.072 RESID 64 (A): H 8.169 8.169 7.697 0.472 RESID 65 (M): N 116.532 116.532 117.347 -0.815 RESID 65 (M): C 177.961 177.961 178.370 -0.409 RESID 65 (M): CA 58.161 58.161 56.907 1.254 RESID 65 (M): CB 31.208 31.208 31.894 -0.686 RESID 65 (M): H 7.857 7.857 7.493 0.364 RESID 66 (L): C 179.022 179.022 178.355 0.667 RESID 66 (L): CA 58.412 58.412 58.300 0.112 RESID 67 (F): N 116.877 116.877 118.314 -1.437 RESID 67 (F): C 177.908 177.908 177.776 0.132 RESID 67 (F): CA 62.402 62.402 61.174 1.228 RESID 67 (F): CB 39.203 39.203 39.039 0.164 RESID 67 (F): H 7.923 7.923 7.616 0.307 RESID 68 (L): N 118.860 118.860 119.946 -1.086 RESID 68 (L): C 179.032 179.032 178.316 0.716 RESID 68 (L): CA 58.397 58.397 57.638 0.759 RESID 68 (L): CB 40.803 40.803 41.907 -1.104 RESID 68 (L): H 8.167 8.167 7.435 0.732 RESID 71 (F): N 120.700 120.700 117.754 2.946 RESID 71 (F): C 177.670 177.670 177.391 0.279 RESID 71 (F): CA 60.528 60.528 60.718 -0.190 RESID 71 (F): H 7.847 7.847 7.151 0.696 RESID 72 (A): N 120.506 120.506 122.375 -1.869 RESID 72 (A): C 178.944 178.944 179.374 -0.430 RESID 72 (A): CA 55.461 55.461 54.693 0.768 RESID 72 (A): CB 17.829 17.829 18.228 -0.399 RESID 72 (A): H 8.533 8.533 7.469 1.064 RESID 73 (L): N 115.071 115.071 118.997 -3.926 RESID 73 (L): C 180.831 180.831 178.689 2.142 RESID 73 (L): CA 58.091 58.091 57.431 0.660 RESID 73 (L): CB 41.082 41.082 40.956 0.126 RESID 73 (L): H 8.458 8.458 7.872 0.586 RESID 74 (I): N 121.365 121.365 119.423 1.942 RESID 74 (I): C 178.287 178.287 177.645 0.642 RESID 74 (I): CA 65.335 65.335 63.952 1.383 RESID 74 (I): CB 37.453 37.453 37.864 -0.411 RESID 74 (I): H 8.220 8.220 7.393 0.827 RESID 75 (L): N 119.200 119.200 119.990 -0.790 RESID 75 (L): C 177.548 177.548 179.049 -1.501 RESID 75 (L): CA 56.938 56.938 57.636 -0.698 RESID 75 (L): CB 41.541 41.541 40.605 0.936 RESID 75 (L): H 7.866 7.866 7.472 0.394 RESID 76 (L): N 116.338 116.338 117.808 -1.470 RESID 76 (L): C 176.889 176.889 178.282 -1.393 RESID 76 (L): CA 54.807 54.807 57.392 -2.585 RESID 76 (L): CB 41.830 41.830 41.434 0.397 RESID 76 (L): H 7.432 7.432 7.497 -0.065 RESID 77 (S): N 114.630 114.630 112.190 2.440 RESID 77 (S): C 174.752 174.752 174.796 -0.044 RESID 77 (S): CA 58.967 58.967 59.844 -0.877 RESID 77 (S): CB 64.686 64.686 63.301 1.385 RESID 77 (S): H 7.423 7.423 7.712 -0.289 RESID 78 (D): N 123.054 123.054 121.756 1.298 RESID 78 (D): C 176.716 176.716 177.147 -0.431 RESID 78 (D): CA 54.848 54.848 54.775 0.073 RESID 78 (D): CB 40.423 40.423 40.902 -0.479 RESID 78 (D): H 8.294 8.294 7.498 0.796 RESID 79 (E): N 119.104 119.104 122.095 -2.991 RESID 79 (E): C 176.391 176.391 176.129 0.262 RESID 79 (E): CA 56.258 56.258 55.628 0.630 RESID 79 (E): CB 29.656 29.656 27.050 2.606 RESID 79 (E): H 8.384 8.384 8.627 -0.243 RESID 80 (L): N 121.254 121.254 120.867 0.387 RESID 80 (L): C 177.164 177.164 174.773 2.391 RESID 80 (L): CA 54.670 54.670 56.322 -1.652 RESID 80 (L): CB 42.633 42.633 42.199 0.434 RESID 80 (L): H 7.637 7.637 8.452 -0.815 RESID 81 (D): N 123.410 123.410 121.054 2.356 RESID 81 (D): C 177.552 177.552 175.646 1.906 RESID 81 (D): CA 55.110 55.110 53.340 1.770 RESID 81 (D): CB 42.693 42.693 42.318 0.375 RESID 81 (D): H 8.403 8.403 7.930 0.473 RESID 82 (E): N 125.047 125.047 120.809 4.238 RESID 82 (E): C 178.198 178.198 178.226 -0.028 RESID 82 (E): CA 59.221 59.221 58.327 0.894 RESID 82 (E): CB 29.176 29.176 29.357 -0.181 RESID 82 (E): H 8.744 8.744 8.536 0.208 RESID 83 (K): N 118.476 118.476 119.870 -1.394 RESID 83 (K): C 179.356 179.356 178.871 0.485 RESID 83 (K): CA 59.170 59.170 59.628 -0.458 RESID 83 (K): CB 31.509 31.509 31.235 0.274 RESID 83 (K): H 8.607 8.607 8.543 0.064 RESID 84 (V): N 118.407 118.407 115.919 2.488 RESID 84 (V): C 177.653 177.653 177.765 -0.112 RESID 84 (V): CA 65.416 65.416 66.015 -0.599 RESID 84 (V): CB 31.313 31.313 31.033 0.280 RESID 84 (V): H 7.870 7.870 7.853 0.017 RESID 85 (S): N 116.146 116.146 117.604 -1.458 RESID 85 (S): C 177.496 177.496 177.092 0.404 RESID 85 (S): CA 61.764 61.764 61.678 0.086 RESID 85 (S): CB 63.654 63.654 62.969 0.685 RESID 85 (S): H 8.083 8.083 8.525 -0.442 RESID 86 (I): N 122.570 122.570 122.916 -0.346 RESID 86 (I): C 178.698 178.698 177.679 1.019 RESID 86 (I): CA 64.526 64.526 64.429 0.097 RESID 86 (I): CB 37.393 37.393 37.850 -0.457 RESID 86 (I): H 8.102 8.102 7.454 0.648 RESID 87 (F): N 121.340 121.340 121.625 -0.285 RESID 87 (F): C 177.671 177.671 177.732 -0.061 RESID 87 (F): CA 61.098 61.098 61.141 -0.043 RESID 87 (F): CB 39.151 39.151 39.033 0.118 RESID 87 (F): H 7.719 7.719 8.689 -0.970 RESID 88 (A): N 120.921 120.921 121.570 -0.649 RESID 88 (A): C 180.030 180.030 179.984 0.046 RESID 88 (A): CA 55.147 55.147 55.325 -0.178 RESID 88 (A): CB 19.053 19.053 17.731 1.322 RESID 88 (A): H 8.679 8.679 8.154 0.525 RESID 89 (S): N 114.285 114.285 113.921 0.364 RESID 89 (S): C 177.040 177.040 176.197 0.843 RESID 89 (S): CA 61.314 61.314 61.560 -0.246 RESID 89 (S): CB 63.371 63.371 62.677 0.694 RESID 89 (S): H 8.242 8.242 7.536 0.706 RESID 90 (R): N 121.829 121.829 120.686 1.143 RESID 90 (R): C 179.247 179.247 178.322 0.925 RESID 90 (R): CA 58.444 58.444 58.636 -0.192 RESID 90 (R): CB 29.532 29.532 28.988 0.544 RESID 90 (R): H 7.907 7.907 7.456 0.451 RESID 91 (M): N 117.124 117.124 117.459 -0.335 RESID 91 (M): C 177.504 177.504 177.948 -0.444 RESID 91 (M): CA 57.152 57.152 59.479 -2.327 RESID 91 (M): CB 32.510 32.510 31.358 1.152 RESID 91 (M): H 7.930 7.930 8.235 -0.305 RESID 92 (T): N 108.478 108.478 115.047 -6.569 RESID 92 (T): C 176.367 176.367 176.153 0.214 RESID 92 (T): CA 63.564 63.564 66.191 -2.627 RESID 92 (T): H 7.847 7.847 7.894 -0.047 RESID 93 (S): N 117.950 117.950 116.411 1.539 RESID 93 (S): C 176.552 176.552 177.068 -0.516 RESID 93 (S): CA 60.821 60.821 60.277 0.544 RESID 93 (S): CB 63.311 63.311 63.340 -0.029 RESID 93 (S): H 7.732 7.732 7.548 0.184 RESID 94 (G): N 111.265 111.265 110.684 0.581 RESID 94 (G): C 175.198 175.198 175.449 -0.251 RESID 94 (G): CA 46.021 46.021 45.556 0.466 RESID 94 (G): H 8.419 8.419 8.293 0.126 RESID 95 (L): N 121.019 121.019 118.504 2.515 RESID 95 (L): C 177.810 177.810 175.218 2.592 RESID 95 (L): CA 56.012 56.012 55.473 0.539 RESID 95 (L): CB 42.122 42.122 41.666 0.456 RESID 95 (L): H 7.849 7.849 7.833 0.016 RESID 96 (S): N 115.465 115.465 115.644 -0.179 RESID 96 (S): C 175.543 175.543 173.773 1.770 RESID 96 (S): CA 60.151 60.151 57.742 2.409 RESID 96 (S): H 8.349 8.349 8.011 0.338 RESID 97 (W): N 121.711 121.711 123.382 -1.671 RESID 97 (W): C 176.973 176.973 176.347 0.626 RESID 97 (W): CA 58.250 58.250 57.490 0.760 RESID 97 (W): CB 28.899 28.899 29.346 -0.447 RESID 97 (W): H 7.723 7.723 7.519 0.204 RESID 98 (K): N 119.868 119.868 123.021 -3.153 RESID 98 (K): C 178.021 178.021 177.147 0.874 RESID 98 (K): CA 56.340 56.340 56.598 -0.258 RESID 98 (K): CB 31.933 31.933 34.560 -2.627 RESID 98 (K): H 7.855 7.855 8.594 -0.739 RESID 99 (I): N 120.044 120.044 118.146 1.898 RESID 99 (I): C 176.769 176.769 175.997 0.772 RESID 99 (I): CA 62.758 62.758 62.345 0.413 RESID 99 (I): CB 37.809 37.809 37.396 0.413 RESID 99 (I): H 8.069 8.069 8.234 -0.165 RESID 100 (Q): C 176.315 176.315 174.760 1.555 RESID 100 (Q): CA 57.486 57.486 56.067 1.419 RESID 101 (T): N 109.873 109.873 115.866 -5.993 RESID 101 (T): C 174.664 174.664 173.389 1.275 RESID 101 (T): CA 61.709 61.709 61.635 0.074 RESID 101 (T): CB 69.290 69.290 69.988 -0.698 RESID 101 (T): H 7.508 7.508 8.293 -0.785 RESID 102 (L): N 124.434 124.434 126.762 -2.328 RESID 102 (L): C 174.681 174.681 174.892 -0.211 RESID 102 (L): CA 53.063 53.063 51.833 1.230 RESID 102 (L): CB 41.139 41.139 41.855 -0.716 RESID 102 (L): H 7.569 7.569 8.411 -0.842 RESID 103 (P): C 178.076 178.076 175.666 2.410 RESID 103 (P): CA 62.570 62.570 64.160 -1.591 RESID 103 (P): CB 31.534 31.534 32.139 -0.605 RESID 104 (S): N 119.929 119.929 118.579 1.350 RESID 104 (S): C 176.432 176.432 173.080 3.352 RESID 104 (S): CA 61.976 61.976 58.011 3.965 RESID 104 (S): CB 63.611 63.611 63.471 0.140 RESID 104 (S): H 8.784 8.784 7.879 0.905 RESID 105 (F): N 119.519 119.519 124.271 -4.752 RESID 105 (F): C 176.852 176.852 174.286 2.566 RESID 105 (F): CA 60.162 60.162 55.694 4.468 RESID 105 (F): CB 38.455 38.455 37.500 0.955 RESID 105 (F): H 8.620 8.620 8.038 0.582 RESID 106 (F): N 118.809 118.809 118.234 0.575 RESID 106 (F): C 176.741 176.741 176.729 0.012 RESID 106 (F): CA 61.421 61.421 57.794 3.627 RESID 106 (F): CB 38.788 38.788 36.248 2.540 RESID 106 (F): H 7.519 7.519 6.843 0.676 RESID 107 (F): N 117.382 117.382 120.329 -2.947 RESID 107 (F): C 177.771 177.771 177.721 0.050 RESID 107 (F): CA 61.099 61.099 62.158 -1.059 RESID 107 (F): CB 38.677 38.677 38.217 0.460 RESID 107 (F): H 7.903 7.903 8.534 -0.631 RESID 108 (G): N 105.340 105.340 105.434 -0.094 RESID 108 (G): C 174.574 174.574 175.889 -1.315 RESID 108 (G): CA 47.508 47.508 47.312 0.195 RESID 108 (G): H 8.351 8.351 8.814 -0.463 RESID 109 (M): N 119.831 119.831 121.171 -1.340 RESID 109 (M): C 177.522 177.522 177.713 -0.191 RESID 109 (M): CA 58.658 58.658 58.588 0.070 RESID 109 (M): CB 32.106 32.106 32.367 -0.261 RESID 109 (M): H 7.919 7.919 7.753 0.166 RESID 110 (L): N 119.908 119.908 118.460 1.448 RESID 110 (L): C 178.170 178.170 178.882 -0.712 RESID 110 (L): CA 57.941 57.941 57.281 0.660 RESID 110 (L): CB 41.055 41.055 40.611 0.444 RESID 110 (L): H 7.744 7.744 7.610 0.134 RESID 111 (L): N 116.594 116.594 120.048 -3.454 RESID 111 (L): C 178.960 178.960 177.671 1.289 RESID 111 (L): CA 57.366 57.366 57.865 -0.499 RESID 111 (L): CB 40.259 40.259 41.014 -0.755 RESID 111 (L): H 7.732 7.732 7.483 0.249 RESID 112 (A): N 121.020 121.020 120.546 0.474 RESID 112 (A): C 178.700 178.700 179.142 -0.442 RESID 112 (A): CA 55.432 55.432 54.799 0.633 RESID 112 (A): CB 18.214 18.214 17.613 0.601 RESID 112 (A): H 8.121 8.121 7.265 0.856 RESID 113 (F): N 118.369 118.369 116.072 2.297 RESID 113 (F): C 176.091 176.091 177.676 -1.585 RESID 113 (F): CA 61.388 61.388 57.934 3.454 RESID 113 (F): CB 39.688 39.688 37.783 1.905 RESID 113 (F): H 8.237 8.237 6.881 1.356 RESID 114 (L): N 114.214 114.214 119.748 -5.534 RESID 114 (L): C 177.038 177.038 178.111 -1.073 RESID 114 (L): CA 56.358 56.358 57.544 -1.186 RESID 114 (L): CB 42.716 42.716 42.084 0.632 RESID 114 (L): H 7.576 7.576 7.357 0.219 RESID 115 (W): N 112.667 112.667 118.607 -5.940 RESID 115 (W): C 180.163 180.163 177.571 2.592 RESID 115 (W): CA 55.930 55.930 59.109 -3.179 RESID 115 (W): H 8.542 8.542 7.353 1.189 RESID 116 (L): N 122.144 122.144 119.924 2.220 RESID 116 (L): C 175.953 175.953 176.260 -0.307 RESID 116 (L): CA 59.924 59.924 58.895 1.029 RESID 116 (L): CB 39.097 39.097 39.626 -0.529 RESID 116 (L): H 8.996 8.996 7.410 1.586 RESID 117 (P): C 174.220 174.220 177.573 -3.353 RESID 117 (P): CA 66.300 66.300 64.340 1.960 RESID 118 (A): N 110.603 110.603 120.652 -10.049 RESID 118 (A): C 177.162 177.162 178.456 -1.294 RESID 118 (A): CA 52.670 52.670 52.151 0.519 RESID 118 (A): CB 18.853 18.853 19.766 -0.913 RESID 118 (A): H 6.633 6.633 7.609 -0.976 RESID 119 (I): N 113.492 113.492 116.232 -2.740 RESID 119 (I): CA 63.703 63.703 63.470 0.233 RESID 119 (I): CB 39.605 39.605 37.419 2.186 RESID 119 (I): H 7.693 7.693 8.394 -0.701 RESID 121 (P): C 178.089 178.089 178.934 -0.845 RESID 121 (P): CA 66.004 66.004 66.215 -0.211 RESID 122 (F): N 113.797 113.797 118.698 -4.901 RESID 122 (F): C 177.713 177.713 176.842 0.871 RESID 122 (F): CA 61.566 61.566 60.598 0.968 RESID 122 (F): CB 38.983 38.983 38.911 0.072 RESID 122 (F): H 6.846 6.846 8.125 -1.279 RESID 123 (A): N 121.512 121.512 121.633 -0.121 RESID 123 (A): C 179.318 179.318 179.860 -0.542 RESID 123 (A): CA 54.975 54.975 54.824 0.151 RESID 123 (A): CB 17.881 17.881 18.345 -0.463 RESID 123 (A): H 8.411 8.411 8.739 -0.328 RESID 124 (G): N 104.093 104.093 107.383 -3.290 RESID 124 (G): C 175.410 175.410 176.124 -0.714 RESID 124 (G): CA 47.370 47.370 46.907 0.463 RESID 124 (G): H 8.455 8.455 8.308 0.147 RESID 125 (I): N 121.895 121.895 121.856 0.039 RESID 125 (I): C 178.329 178.329 177.032 1.297 RESID 125 (I): CA 64.412 64.412 63.575 0.837 RESID 125 (I): H 7.954 7.954 7.943 0.011 RESID 126 (A): N 122.768 122.768 122.911 -0.143 RESID 126 (A): C 180.341 180.341 179.397 0.944 RESID 126 (A): CA 55.266 55.266 55.379 -0.113 RESID 126 (A): CB 18.226 18.226 18.067 0.159 RESID 126 (A): H 8.142 8.142 7.270 0.872 RESID 127 (I): N 116.752 116.752 118.287 -1.535 RESID 127 (I): C 177.993 177.993 178.087 -0.094 RESID 127 (I): CA 63.877 63.877 62.916 0.961 RESID 127 (I): CB 37.657 37.657 36.511 1.146 RESID 127 (I): H 8.335 8.335 7.406 0.929 RESID 128 (S): N 116.351 116.351 116.022 0.329 RESID 128 (S): C 175.796 175.796 176.656 -0.860 RESID 128 (S): CA 61.818 61.818 61.098 0.720 RESID 128 (S): H 7.939 7.939 7.545 0.394 RESID 129 (Q): N 118.082 118.082 120.749 -2.667 RESID 129 (Q): C 177.419 177.419 178.548 -1.129 RESID 129 (Q): CA 57.106 57.106 58.422 -1.315 RESID 129 (Q): CB 28.631 28.631 28.752 -0.121 RESID 129 (Q): H 7.943 7.943 7.751 0.192 RESID 130 (T): N 113.484 113.484 114.317 -0.833 RESID 130 (T): C 175.627 175.627 175.517 0.110 RESID 130 (T): CA 63.758 63.758 65.496 -1.738 RESID 130 (T): CB 69.182 69.182 68.896 0.286 RESID 130 (T): H 7.686 7.686 7.550 0.137 RESID 131 (L): N 121.347 121.347 122.410 -1.063 RESID 131 (L): C 177.522 177.522 175.233 2.289 RESID 131 (L): CA 56.307 56.307 53.877 2.430 RESID 131 (L): CB 41.711 41.711 40.448 1.263 RESID 131 (L): H 8.071 8.071 7.699 0.372 RESID 132 (L): N 118.162 118.162 120.546 -2.384 RESID 132 (L): C 177.461 177.461 175.705 1.756 RESID 132 (L): CA 55.264 55.264 55.338 -0.074 RESID 132 (L): CB 41.613 41.613 44.543 -2.930 RESID 132 (L): H 7.810 7.810 7.593 0.217 RESID 133 (S): N 114.244 114.244 118.824 -4.580 RESID 133 (S): C 174.363 174.363 173.485 0.878 RESID 133 (S): CA 59.019 59.019 59.926 -0.907 RESID 133 (S): CB 64.634 64.634 63.239 1.395 RESID 133 (S): H 7.829 7.829 8.499 -0.670 RESID 134 (E): N 120.151 120.151 121.316 -1.165 RESID 134 (E): C 175.935 175.935 175.208 0.727 RESID 134 (E): CA 56.301 56.301 55.765 0.536 RESID 134 (E): CB 30.129 30.129 31.754 -1.625 RESID 134 (E): H 8.054 8.054 8.462 -0.408 RESID 135 (N): N 118.890 118.890 117.759 1.131 RESID 135 (N): C 174.272 174.272 173.258 1.014 RESID 135 (N): CA 51.390 51.390 52.158 -0.769 RESID 135 (N): CB 39.129 39.129 37.844 1.285 RESID 135 (N): H 8.305 8.305 8.454 -0.149 RESID 136 (P): C 177.960 177.960 177.707 0.253 RESID 136 (P): CA 64.530 64.530 64.776 -0.246 RESID 136 (P): CB 31.809 31.809 31.865 -0.056 RESID 137 (L): N 117.735 117.735 117.860 -0.125 RESID 137 (L): C 179.217 179.217 178.930 0.287 RESID 137 (L): CA 57.039 57.039 58.458 -1.419 RESID 137 (L): CB 40.799 40.799 41.186 -0.387 RESID 137 (L): H 8.248 8.248 7.893 0.355 RESID 138 (V): N 119.589 119.589 117.955 1.634 RESID 138 (V): C 177.894 177.894 177.873 0.021 RESID 138 (V): CA 64.727 64.727 65.644 -0.917 RESID 138 (V): CB 31.347 31.347 31.077 0.270 RESID 138 (V): H 7.483 7.483 7.434 0.049 RESID 139 (M): N 119.431 119.431 120.623 -1.192 RESID 139 (M): C 177.988 177.988 178.727 -0.739 RESID 139 (M): CA 57.403 57.403 59.433 -2.030 RESID 139 (M): CB 31.709 31.709 32.566 -0.857 RESID 139 (M): H 7.837 7.837 7.447 0.390 RESID 140 (L): N 119.686 119.686 119.061 0.625 RESID 140 (L): C 177.916 177.916 179.045 -1.129 RESID 140 (L): CA 56.877 56.877 58.243 -1.366 RESID 140 (L): CB 41.491 41.491 41.029 0.462 RESID 140 (L): H 7.926 7.926 8.812 -0.886 RESID 141 (S): N 114.167 114.167 115.458 -1.291 RESID 141 (S): C 176.030 176.030 177.017 -0.987 RESID 141 (S): CA 60.425 60.425 61.129 -0.704 RESID 141 (S): CB 63.956 63.956 63.352 0.604 RESID 141 (S): H 7.757 7.757 8.254 -0.497 RESID 142 (Y): N 121.679 121.679 124.032 -2.353 RESID 142 (Y): C 177.659 177.659 177.604 0.055 RESID 142 (Y): CA 59.673 59.673 59.414 0.259 RESID 142 (Y): CB 38.079 38.079 38.441 -0.362 RESID 142 (Y): H 7.965 7.965 8.824 -0.859 RESID 143 (G): N 107.396 107.396 107.074 0.322 RESID 143 (G): C 174.877 174.877 175.466 -0.589 RESID 143 (G): CA 46.343 46.343 47.355 -1.012 RESID 143 (G): H 8.177 8.177 8.763 -0.586 RESID 144 (L): N 120.477 120.477 120.583 -0.106 RESID 144 (L): C 178.504 178.504 178.470 0.034 RESID 144 (L): CA 56.270 56.270 57.413 -1.143 RESID 144 (L): CB 41.662 41.662 41.097 0.565 RESID 144 (L): H 8.055 8.055 7.317 0.738 RESID 145 (G): N 106.847 106.847 107.358 -0.511 RESID 145 (G): C 175.375 175.375 175.832 -0.457 RESID 145 (G): CA 45.582 45.582 46.777 -1.195 RESID 145 (G): H 8.066 8.066 7.937 0.129 RESID 146 (M): N 120.376 120.376 122.251 -1.875 RESID 146 (M): C 176.663 176.663 177.621 -0.958 RESID 146 (M): CA 57.030 57.030 57.219 -0.189 RESID 146 (M): CB 30.720 30.720 31.366 -0.647 RESID 146 (M): H 8.157 8.157 8.152 0.005 RESID 147 (A): N 123.038 123.038 121.599 1.439 RESID 147 (A): C 178.917 178.917 179.553 -0.636 RESID 147 (A): CA 54.201 54.201 55.228 -1.027 RESID 147 (A): CB 18.810 18.810 18.075 0.735 RESID 147 (A): H 8.336 8.336 8.145 0.191 RESID 148 (V): N 117.795 117.795 117.540 0.255 RESID 148 (V): C 176.891 176.891 178.071 -1.180 RESID 148 (V): CA 64.157 64.157 66.533 -2.376 RESID 148 (V): CB 31.529 31.529 31.407 0.122 RESID 148 (V): H 7.908 7.908 7.504 0.404 RESID 149 (T): N 116.069 116.069 115.098 0.971 RESID 149 (T): C 176.054 176.054 176.280 -0.226 RESID 149 (T): CA 63.308 63.308 66.180 -2.872 RESID 149 (T): H 7.414 7.414 7.380 0.034 RESID 150 (I): N 121.971 121.971 121.682 0.289 RESID 150 (I): C 177.715 177.715 177.149 0.566 RESID 150 (I): CA 64.319 64.319 62.489 1.830 RESID 150 (I): CB 36.628 36.628 36.862 -0.234 RESID 150 (I): H 8.772 8.772 8.098 0.674 RESID 151 (A): N 122.272 122.272 121.662 0.610 RESID 151 (A): C 180.370 180.370 179.552 0.818 RESID 151 (A): CA 55.336 55.336 55.238 0.098 RESID 151 (A): CB 18.107 18.107 18.147 -0.040 RESID 151 (A): H 8.163 8.163 7.588 0.575 RESID 152 (A): N 120.648 120.648 120.956 -0.308 RESID 152 (A): C 181.019 181.019 179.917 1.102 RESID 152 (A): CA 54.944 54.944 54.860 0.084 RESID 152 (A): CB 18.963 18.963 18.596 0.367 RESID 152 (A): H 7.877 7.877 7.431 0.446 RESID 153 (V): N 119.372 119.372 119.148 0.224 RESID 153 (V): C 178.197 178.197 177.711 0.486 RESID 153 (V): CA 66.289 66.289 65.508 0.781 RESID 153 (V): CB 30.770 30.770 32.028 -1.258 RESID 153 (V): H 8.118 8.118 7.823 0.295 RESID 154 (F): N 120.362 120.362 119.862 0.500 RESID 154 (F): C 177.733 177.733 177.272 0.461 RESID 154 (F): CA 61.412 61.412 61.313 0.099 RESID 154 (F): CB 38.465 38.465 38.841 -0.376 RESID 154 (F): H 8.508 8.508 8.210 0.298 RESID 155 (K): N 118.894 118.894 120.200 -1.306 RESID 155 (K): C 179.940 179.940 178.405 1.535 RESID 155 (K): CA 58.969 58.969 59.287 -0.318 RESID 155 (K): CB 31.725 31.725 32.185 -0.460 RESID 155 (K): H 8.035 8.035 7.731 0.304 RESID 156 (M): N 118.853 118.853 116.800 2.053 RESID 156 (M): C 179.245 179.245 178.209 1.036 RESID 156 (M): CA 58.518 58.518 57.892 0.626 RESID 156 (M): CB 31.912 31.912 30.958 0.954 RESID 156 (M): H 8.014 8.014 7.732 0.282 RESID 157 (G): N 108.239 108.239 106.704 1.535 RESID 157 (G): C 174.637 174.637 175.784 -1.147 RESID 157 (G): CA 47.204 47.204 46.860 0.344 RESID 157 (G): H 8.614 8.614 7.616 0.998 RESID 158 (E): N 122.902 122.902 120.655 2.247 RESID 158 (E): C 177.851 177.851 176.647 1.204 RESID 158 (E): CA 60.203 60.203 57.019 3.184 RESID 158 (E): CB 28.870 28.870 30.830 -1.960 RESID 158 (E): H 8.550 8.550 7.531 1.019 RESID 159 (K): N 117.932 117.932 117.111 0.821 RESID 159 (K): C 179.529 179.529 174.884 4.645 RESID 159 (K): CA 59.419 59.419 56.072 3.347 RESID 159 (K): CB 31.759 31.759 33.967 -2.208 RESID 159 (K): H 7.641 7.641 7.987 -0.346 RESID 160 (F): N 120.614 120.614 121.836 -1.222 RESID 160 (F): C 178.511 178.511 176.030 2.481 RESID 160 (F): CA 61.580 61.580 59.131 2.449 RESID 160 (F): CB 39.909 39.909 39.559 0.350 RESID 160 (F): H 8.026 8.026 8.565 -0.539 RESID 161 (V): N 119.870 119.870 118.739 1.131 RESID 161 (V): C 177.347 177.347 176.204 1.143 RESID 161 (V): CA 66.121 66.121 60.235 5.886 RESID 161 (V): CB 30.935 30.935 35.037 -4.102 RESID 161 (V): H 8.628 8.628 8.282 0.346 RESID 162 (K): N 116.237 116.237 124.379 -8.142 RESID 162 (K): C 179.197 179.197 175.934 3.263 RESID 162 (K): CA 60.037 60.037 58.939 1.098 RESID 162 (K): CB 31.333 31.333 32.609 -1.276 RESID 162 (K): H 7.843 7.843 8.656 -0.813 RESID 163 (A): N 119.197 119.197 117.689 1.508 RESID 163 (A): C 178.635 178.635 174.846 3.789 RESID 163 (A): CA 53.681 53.681 51.599 2.082 RESID 163 (A): CB 19.586 19.586 18.675 0.911 RESID 163 (A): H 7.630 7.630 7.724 -0.094 RESID 164 (N): N 115.956 115.956 118.506 -2.550 RESID 164 (N): C 175.556 175.556 176.108 -0.552 RESID 164 (N): CA 52.267 52.267 53.278 -1.011 RESID 164 (N): CB 39.148 39.148 38.752 0.396 RESID 164 (N): H 7.326 7.326 8.281 -0.955 RESID 165 (F): N 121.612 121.612 123.981 -2.369 RESID 165 (F): C 177.069 177.069 176.304 0.765 RESID 165 (F): CA 62.921 62.921 61.208 1.713 RESID 165 (F): CB 39.427 39.427 39.253 0.174 RESID 165 (F): H 7.408 7.408 8.879 -1.471 RESID 166 (Q): N 117.147 117.147 117.151 -0.004 RESID 166 (Q): C 178.922 178.922 178.097 0.825 RESID 166 (Q): CA 59.262 59.262 58.065 1.197 RESID 166 (Q): CB 26.811 26.811 27.555 -0.744 RESID 166 (Q): H 8.605 8.605 8.534 0.071 RESID 167 (L): N 121.946 121.946 120.394 1.552 RESID 167 (L): C 178.863 178.863 178.330 0.533 RESID 167 (L): CA 58.039 58.039 57.862 0.177 RESID 167 (L): CB 41.130 41.130 41.873 -0.743 RESID 167 (L): H 7.892 7.892 7.494 0.398 RESID 168 (I): N 118.751 118.751 117.197 1.554 RESID 168 (I): C 179.908 179.908 177.523 2.385 RESID 168 (I): CA 63.886 63.886 63.498 0.388 RESID 168 (I): CB 36.170 36.170 37.197 -1.027 RESID 168 (I): H 8.065 8.065 7.315 0.750 RESID 169 (R): N 125.851 125.851 120.210 5.641 RESID 169 (R): C 177.579 177.579 178.102 -0.523 RESID 169 (R): CA 60.306 60.306 59.430 0.876 RESID 169 (R): CB 29.224 29.224 29.887 -0.663 RESID 169 (R): H 8.995 8.995 7.642 1.353 RESID 170 (K): N 119.586 119.586 118.340 1.246 RESID 170 (K): C 178.584 178.584 178.349 0.235 RESID 170 (K): CA 60.293 60.293 59.249 1.044 RESID 170 (K): CB 32.530 32.530 31.541 0.989 RESID 170 (K): H 7.663 7.663 7.498 0.165 RESID 171 (V): N 118.348 118.348 120.281 -1.933 RESID 171 (V): C 177.478 177.478 177.472 0.006 RESID 171 (V): CA 66.641 66.641 65.689 0.952 RESID 171 (V): CB 31.565 31.565 30.774 0.791 RESID 171 (V): H 8.515 8.515 7.620 0.895 RESID 172 (T): N 115.172 115.172 114.769 0.403 RESID 172 (T): C 176.320 176.320 176.460 -0.140 RESID 172 (T): H 8.416 8.416 7.567 0.849 RESID 173 (G): N 108.801 108.801 108.364 0.437 RESID 173 (G): C 174.138 174.138 175.209 -1.071 RESID 173 (G): CA 47.769 47.769 46.767 1.002 RESID 173 (G): H 8.505 8.505 7.732 0.773 RESID 174 (A): N 123.573 123.573 124.552 -0.979 RESID 174 (A): C 178.782 178.782 178.989 -0.207 RESID 174 (A): CA 55.604 55.604 54.895 0.709 RESID 174 (A): CB 18.778 18.778 18.619 0.159 RESID 174 (A): H 8.038 8.038 7.407 0.631 RESID 175 (I): N 118.501 118.501 119.320 -0.819 RESID 175 (I): C 178.247 178.247 178.243 0.004 RESID 175 (I): CA 65.412 65.412 64.302 1.110 RESID 175 (I): CB 37.671 37.671 37.901 -0.230 RESID 175 (I): H 7.897 7.897 7.454 0.443 RESID 176 (V): N 120.104 120.104 120.198 -0.094 RESID 176 (V): C 177.945 177.945 177.994 -0.049 RESID 176 (V): CA 67.761 67.761 66.527 1.234 RESID 176 (V): CB 30.662 30.662 31.425 -0.763 RESID 176 (V): H 8.321 8.321 7.828 0.493 RESID 177 (L): N 118.561 118.561 119.709 -1.148 RESID 177 (L): C 178.563 178.563 178.637 -0.074 RESID 177 (L): CA 58.094 58.094 57.987 0.107 RESID 177 (L): CB 41.061 41.061 41.534 -0.473 RESID 177 (L): H 8.097 8.097 7.604 0.493 RESID 178 (L): N 120.868 120.868 119.325 1.543 RESID 178 (L): C 178.524 178.524 177.963 0.561 RESID 178 (L): CA 57.767 57.767 57.831 -0.064 RESID 178 (L): CB 40.886 40.886 41.317 -0.431 RESID 178 (L): H 8.229 8.229 7.371 0.858 RESID 179 (Y): N 119.355 119.355 118.690 0.665 RESID 179 (Y): C 180.059 180.059 177.272 2.787 RESID 179 (Y): CA 63.844 63.844 60.956 2.888 RESID 179 (Y): CB 39.508 39.508 38.261 1.247 RESID 179 (Y): H 8.759 8.759 7.751 1.008 RESID 180 (L): N 118.984 118.984 118.660 0.324 RESID 180 (L): C 179.079 179.079 179.021 0.058 RESID 180 (L): CA 58.879 58.879 57.555 1.324 RESID 180 (L): CB 41.899 41.899 41.175 0.724 RESID 180 (L): H 8.315 8.315 7.562 0.753 RESID 181 (A): N 121.826 121.826 121.868 -0.042 RESID 181 (A): C 180.009 180.009 179.714 0.295 RESID 181 (A): CA 55.700 55.700 54.871 0.829 RESID 181 (A): CB 17.713 17.713 18.328 -0.615 RESID 181 (A): H 8.480 8.480 7.903 0.577 RESID 182 (Y): N 118.039 118.039 118.107 -0.068 RESID 182 (Y): CA 59.038 59.038 61.777 -2.739 RESID 182 (Y): H 8.856 8.856 7.755 1.101 RESID 183 (F): N 124.769 124.769 117.144 7.625 RESID 183 (F): CA 63.566 63.566 59.192 4.374 RESID 183 (F): H 9.764 9.764 7.428 2.336 N HA C CA CB H RESID 5 (F): 0.696 ----- ----- 0.388 0.459 -0.193 RESID 6 (A): ----- ----- 0.425 0.990 0.010 1.013 RESID 7 (L): -3.474 ----- 1.174 -0.494 -1.920 0.956 RESID 8 (G): 3.395 ----- 0.322 -0.421 ----- 0.400 RESID 9 (I): -0.327 ----- 0.452 0.441 -0.789 0.600 RESID 10 (L): -1.773 ----- 0.683 -0.595 0.101 0.534 RESID 11 (S): -0.075 ----- ----- 0.355 0.269 0.769 RESID 12 (V): 0.602 ----- -0.836 -0.695 -0.362 -0.175 RESID 13 (F): -4.521 ----- 1.466 -1.934 0.577 0.238 RESID 14 (S): 0.690 ----- ----- ----- ----- 0.048 RESID 15 (P): ----- ----- 0.669 1.141 ----- ----- RESID 16 (A): -1.715 ----- 0.835 0.875 1.774 -0.344 RESID 17 (V): -6.815 ----- ----- 0.404 1.503 -0.746 RESID 18 (L): -8.005 ----- ----- 0.841 0.853 -0.784 RESID 19 (P): ----- ----- 1.050 1.943 ----- ----- RESID 20 (V): -4.628 ----- 2.537 0.290 -0.355 -0.206 RESID 21 (V): 2.106 ----- ----- 6.478 ----- 0.039 RESID 24 (I): ----- ----- -1.619 ----- ----- ----- RESID 25 (F): 2.067 ----- 1.167 1.877 ----- -0.340 RESID 26 (A): -0.981 ----- ----- ----- -1.255 -0.136 RESID 27 (G): 1.932 ----- 1.495 0.463 ----- -0.554 RESID 28 (S): 1.855 ----- 2.341 0.209 1.585 -0.227 RESID 34 (D): ----- ----- -0.807 -0.087 ----- ----- RESID 35 (A): -1.681 ----- -0.635 0.747 0.591 0.586 RESID 36 (F): 0.617 ----- -0.820 -0.126 0.073 -0.066 RESID 37 (L): -0.632 ----- 0.822 0.532 -0.230 0.879 RESID 38 (I): -0.029 ----- -0.013 -0.066 -1.668 0.363 RESID 39 (V): 1.858 ----- 1.936 0.925 -0.567 0.580 RESID 40 (A): 3.735 ----- -0.475 0.283 -1.188 1.493 RESID 41 (G): -0.232 ----- 0.250 0.276 ----- 0.681 RESID 42 (L): 7.636 ----- -0.534 0.926 0.809 0.991 RESID 46 (M): 0.640 ----- 1.178 -2.849 ----- 1.118 RESID 47 (L): -3.121 -0.206 0.841 0.407 0.100 0.868 RESID 48 (I): -0.797 ----- 2.494 1.508 -0.002 0.707 RESID 49 (L): 5.662 ----- 1.290 1.741 -0.391 1.185 RESID 50 (G): 2.971 ----- 2.305 0.374 ----- 1.758 RESID 51 (Y): 5.533 ----- 1.560 4.110 -2.374 1.215 RESID 52 (T): 2.518 ----- 2.914 5.391 ----- 0.261 RESID 53 (A): -8.790 ----- 1.237 1.606 -0.066 0.262 RESID 54 (S): 4.660 ----- 2.492 -4.006 ----- -0.464 RESID 55 (L): 3.476 ----- 4.126 2.622 -1.018 0.392 RESID 56 (F): -6.234 ----- 2.492 2.732 0.284 -0.323 RESID 57 (F): -4.217 ----- -0.363 0.225 1.361 0.400 RESID 58 (G): 0.878 ----- -1.802 -2.502 ----- -0.513 RESID 59 (F): 7.100 ----- -0.634 1.842 1.952 0.818 RESID 60 (F): -4.970 ----- 0.803 -0.133 -0.949 0.627 RESID 61 (R): 1.018 ----- -0.592 1.287 -0.657 -0.259 RESID 62 (V): 1.662 ----- 0.276 1.050 -0.387 0.149 RESID 63 (V): -2.101 ----- -0.035 0.935 -0.096 0.007 RESID 64 (A): -1.802 ----- -0.399 0.768 0.072 0.472 RESID 65 (M): -0.815 ----- -0.409 1.254 -0.686 0.364 RESID 66 (L): ----- ----- 0.667 0.112 ----- ----- RESID 67 (F): -1.437 ----- 0.132 1.228 0.164 0.307 RESID 68 (L): -1.086 ----- 0.716 0.759 -1.104 0.732 RESID 71 (F): 2.946 ----- 0.279 -0.190 ----- 0.696 RESID 72 (A): -1.869 ----- -0.430 0.768 -0.399 1.064 RESID 73 (L): -3.926 ----- 2.142 0.660 0.126 0.586 RESID 74 (I): 1.942 ----- 0.642 1.383 -0.411 0.827 RESID 75 (L): -0.790 ----- -1.501 -0.698 0.936 0.394 RESID 76 (L): -1.470 ----- -1.393 -2.585 0.397 -0.065 RESID 77 (S): 2.440 ----- -0.044 -0.877 1.385 -0.289 RESID 78 (D): 1.298 ----- -0.431 0.073 -0.479 0.796 RESID 79 (E): -2.991 ----- 0.262 0.630 2.606 -0.243 RESID 80 (L): 0.387 ----- 2.391 -1.652 0.434 -0.815 RESID 81 (D): 2.356 ----- 1.906 1.770 0.375 0.473 RESID 82 (E): 4.238 ----- -0.028 0.894 -0.181 0.208 RESID 83 (K): -1.394 ----- 0.485 -0.458 0.274 0.064 RESID 84 (V): 2.488 ----- -0.112 -0.599 0.280 0.017 RESID 85 (S): -1.458 ----- 0.404 0.086 0.685 -0.442 RESID 86 (I): -0.346 ----- 1.019 0.097 -0.457 0.648 RESID 87 (F): -0.285 ----- -0.061 -0.043 0.118 -0.970 RESID 88 (A): -0.649 ----- 0.046 -0.178 1.322 0.525 RESID 89 (S): 0.364 ----- 0.843 -0.246 0.694 0.706 RESID 90 (R): 1.143 ----- 0.925 -0.192 0.544 0.451 RESID 91 (M): -0.335 ----- -0.444 -2.327 1.152 -0.305 RESID 92 (T): -6.569 ----- 0.214 -2.627 ----- -0.047 RESID 93 (S): 1.539 ----- -0.516 0.544 -0.029 0.184 RESID 94 (G): 0.581 ----- -0.251 0.466 ----- 0.126 RESID 95 (L): 2.515 ----- 2.592 0.539 0.456 0.016 RESID 96 (S): -0.179 ----- 1.770 2.409 ----- 0.338 RESID 97 (W): -1.671 ----- 0.626 0.760 -0.447 0.204 RESID 98 (K): -3.153 ----- 0.874 -0.258 -2.627 -0.739 RESID 99 (I): 1.898 ----- 0.772 0.413 0.413 -0.165 RESID 100 (Q): ----- ----- 1.555 1.419 ----- ----- RESID 101 (T): -5.993 ----- 1.275 0.074 -0.698 -0.785 RESID 102 (L): -2.328 ----- -0.211 1.230 -0.716 -0.842 RESID 103 (P): ----- ----- 2.410 -1.591 -0.605 ----- RESID 104 (S): 1.350 ----- 3.352 3.965 0.140 0.905 RESID 105 (F): -4.752 ----- 2.566 4.468 0.955 0.582 RESID 106 (F): 0.575 ----- 0.012 3.627 2.540 0.676 RESID 107 (F): -2.947 ----- 0.050 -1.059 0.460 -0.631 RESID 108 (G): -0.094 ----- -1.315 0.195 ----- -0.463 RESID 109 (M): -1.340 ----- -0.191 0.070 -0.261 0.166 RESID 110 (L): 1.448 ----- -0.712 0.660 0.444 0.134 RESID 111 (L): -3.454 ----- 1.289 -0.499 -0.755 0.249 RESID 112 (A): 0.474 ----- -0.442 0.633 0.601 0.856 RESID 113 (F): 2.297 ----- -1.585 3.454 1.905 1.356 RESID 114 (L): -5.534 ----- -1.073 -1.186 0.632 0.219 RESID 115 (W): -5.940 ----- 2.592 -3.179 ----- 1.189 RESID 116 (L): 2.220 ----- -0.307 1.029 -0.529 1.586 RESID 117 (P): ----- ----- -3.353 1.960 ----- ----- RESID 118 (A): -10.049 ----- -1.294 0.519 -0.913 -0.976 RESID 119 (I): -2.740 ----- ----- 0.233 2.186 -0.701 RESID 121 (P): ----- ----- -0.845 -0.211 ----- ----- RESID 122 (F): -4.901 ----- 0.871 0.968 0.072 -1.279 RESID 123 (A): -0.121 ----- -0.542 0.151 -0.463 -0.328 RESID 124 (G): -3.290 ----- -0.714 0.463 ----- 0.147 RESID 125 (I): 0.039 ----- 1.297 0.837 ----- 0.011 RESID 126 (A): -0.143 ----- 0.944 -0.113 0.159 0.872 RESID 127 (I): -1.535 ----- -0.094 0.961 1.146 0.929 RESID 128 (S): 0.329 ----- -0.860 0.720 ----- 0.394 RESID 129 (Q): -2.667 ----- -1.129 -1.315 -0.121 0.192 RESID 130 (T): -0.833 ----- 0.110 -1.738 0.286 0.137 RESID 131 (L): -1.063 ----- 2.289 2.430 1.263 0.372 RESID 132 (L): -2.384 ----- 1.756 -0.074 -2.930 0.217 RESID 133 (S): -4.580 ----- 0.878 -0.907 1.395 -0.670 RESID 134 (E): -1.165 ----- 0.727 0.536 -1.625 -0.408 RESID 135 (N): 1.131 ----- 1.014 -0.769 1.285 -0.149 RESID 136 (P): ----- ----- 0.253 -0.246 -0.056 ----- RESID 137 (L): -0.125 ----- 0.287 -1.419 -0.387 0.355 RESID 138 (V): 1.634 ----- 0.021 -0.917 0.270 0.049 RESID 139 (M): -1.192 ----- -0.739 -2.030 -0.857 0.390 RESID 140 (L): 0.625 ----- -1.129 -1.366 0.462 -0.886 RESID 141 (S): -1.291 ----- -0.987 -0.704 0.604 -0.497 RESID 142 (Y): -2.353 ----- 0.055 0.259 -0.362 -0.859 RESID 143 (G): 0.322 ----- -0.589 -1.012 ----- -0.586 RESID 144 (L): -0.106 ----- 0.034 -1.143 0.565 0.738 RESID 145 (G): -0.511 ----- -0.457 -1.195 ----- 0.129 RESID 146 (M): -1.875 ----- -0.958 -0.189 -0.647 0.005 RESID 147 (A): 1.439 ----- -0.636 -1.027 0.735 0.191 RESID 148 (V): 0.255 ----- -1.180 -2.376 0.122 0.404 RESID 149 (T): 0.971 ----- -0.226 -2.872 ----- 0.034 RESID 150 (I): 0.289 ----- 0.566 1.830 -0.234 0.674 RESID 151 (A): 0.610 ----- 0.818 0.098 -0.040 0.575 RESID 152 (A): -0.308 ----- 1.102 0.084 0.367 0.446 RESID 153 (V): 0.224 ----- 0.486 0.781 -1.258 0.295 RESID 154 (F): 0.500 ----- 0.461 0.099 -0.376 0.298 RESID 155 (K): -1.306 ----- 1.535 -0.318 -0.460 0.304 RESID 156 (M): 2.053 ----- 1.036 0.626 0.954 0.282 RESID 157 (G): 1.535 ----- -1.147 0.344 ----- 0.998 RESID 158 (E): 2.247 ----- 1.204 3.184 -1.960 1.019 RESID 159 (K): 0.821 ----- 4.645 3.347 -2.208 -0.346 RESID 160 (F): -1.222 ----- 2.481 2.449 0.350 -0.539 RESID 161 (V): 1.131 ----- 1.143 5.886 -4.102 0.346 RESID 162 (K): -8.142 ----- 3.263 1.098 -1.276 -0.813 RESID 163 (A): 1.508 ----- 3.789 2.082 0.911 -0.094 RESID 164 (N): -2.550 ----- -0.552 -1.011 0.396 -0.955 RESID 165 (F): -2.369 ----- 0.765 1.713 0.174 -1.471 RESID 166 (Q): -0.004 ----- 0.825 1.197 -0.744 0.071 RESID 167 (L): 1.552 ----- 0.533 0.177 -0.743 0.398 RESID 168 (I): 1.554 ----- 2.385 0.388 -1.027 0.750 RESID 169 (R): 5.641 ----- -0.523 0.876 -0.663 1.353 RESID 170 (K): 1.246 ----- 0.235 1.044 0.989 0.165 RESID 171 (V): -1.933 ----- 0.006 0.952 0.791 0.895 RESID 172 (T): 0.403 ----- -0.140 ----- ----- 0.849 RESID 173 (G): 0.437 ----- -1.071 1.002 ----- 0.773 RESID 174 (A): -0.979 ----- -0.207 0.709 0.159 0.631 RESID 175 (I): -0.819 ----- 0.004 1.110 -0.230 0.443 RESID 176 (V): -0.094 ----- -0.049 1.234 -0.763 0.493 RESID 177 (L): -1.148 ----- -0.074 0.107 -0.473 0.493 RESID 178 (L): 1.543 ----- 0.561 -0.064 -0.431 0.858 RESID 179 (Y): 0.665 ----- 2.787 2.888 1.247 1.008 RESID 180 (L): 0.324 ----- 0.058 1.324 0.724 0.753 RESID 181 (A): -0.042 ----- 0.295 0.829 -0.615 0.577 RESID 182 (Y): -0.068 ----- ----- -2.739 ----- 1.101 RESID 183 (F): 7.625 ----- ----- 4.374 ----- 2.336 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 156 Average Difference: 0.389 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 1 Average Difference: 0.206 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.360 ppm Count: 157 Average Difference: -0.487 +/- 1.274 ppm DATA CS_STAT_INFO CA RMS: 1.684 ppm Count: 163 Average Difference: -0.456 +/- 1.626 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 131 Average Difference: 0.004 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 157 Average Difference: -0.252 +/- 0.632 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 121.577 -0.044 RESID 4 (A): C 177.632 177.632 178.728 -1.096 RESID 4 (A): CA 55.117 55.117 55.319 -0.202 RESID 4 (A): CB 18.448 18.448 18.490 -0.042 RESID 4 (A): H 7.977 7.977 8.298 -0.321 RESID 5 (F): N 119.988 119.988 119.650 0.338 RESID 5 (F): CA 60.759 60.759 60.475 0.284 RESID 5 (F): CB 39.221 39.221 38.387 0.834 RESID 5 (F): H 8.210 8.210 8.241 -0.031 RESID 6 (A): C 179.794 179.794 179.348 0.446 RESID 6 (A): CA 55.619 55.619 54.698 0.921 RESID 6 (A): CB 17.911 17.911 17.621 0.290 RESID 6 (A): H 8.417 8.417 8.266 0.151 RESID 7 (L): N 115.852 115.852 119.220 -3.368 RESID 7 (L): C 180.196 180.196 178.710 1.486 RESID 7 (L): CA 57.528 57.528 57.496 0.032 RESID 7 (L): CB 40.060 40.060 41.807 -1.748 RESID 7 (L): H 8.741 8.741 7.576 1.165 RESID 8 (G): N 110.199 110.199 107.082 3.117 RESID 8 (G): C 176.430 176.430 175.735 0.695 RESID 8 (G): CA 46.960 46.960 47.294 -0.334 RESID 8 (G): H 8.179 8.179 7.780 0.399 RESID 9 (I): N 122.346 122.346 122.904 -0.558 RESID 9 (I): C 178.143 178.143 176.983 1.160 RESID 9 (I): CA 65.048 65.048 63.203 1.845 RESID 9 (I): CB 36.841 36.841 38.011 -1.170 RESID 9 (I): H 7.788 7.788 7.198 0.590 RESID 10 (L): N 117.560 117.560 120.090 -2.530 RESID 10 (L): C 179.501 179.501 178.277 1.224 RESID 10 (L): CA 58.068 58.068 58.451 -0.383 RESID 10 (L): CB 40.776 40.776 41.575 -0.799 RESID 10 (L): H 8.044 8.044 7.416 0.628 RESID 11 (S): N 113.830 113.830 114.399 -0.569 RESID 11 (S): CA 61.769 61.769 61.335 0.434 RESID 11 (S): CB 63.395 63.395 63.350 0.045 RESID 11 (S): H 8.140 8.140 7.482 0.658 RESID 12 (V): N 121.343 121.343 120.688 0.655 RESID 12 (V): C 176.753 176.753 176.901 -0.148 RESID 12 (V): CA 64.583 64.583 65.271 -0.688 RESID 12 (V): CB 31.067 31.067 31.175 -0.108 RESID 12 (V): H 7.587 7.587 7.231 0.356 RESID 13 (F): N 115.225 115.225 118.845 -3.620 RESID 13 (F): C 177.349 177.349 176.525 0.824 RESID 13 (F): CA 58.730 58.730 60.460 -1.730 RESID 13 (F): CB 39.785 39.785 39.426 0.359 RESID 13 (F): H 7.474 7.474 7.549 -0.075 RESID 14 (S): N 116.075 116.075 115.315 0.760 RESID 14 (S): H 7.955 7.955 8.077 -0.122 RESID 15 (P): C 177.590 177.590 175.699 1.891 RESID 15 (P): CA 65.464 65.464 62.209 3.255 RESID 16 (A): N 116.288 116.288 121.362 -5.074 RESID 16 (A): C 177.563 177.563 177.051 0.512 RESID 16 (A): CA 53.010 53.010 50.878 2.132 RESID 16 (A): CB 19.975 19.975 19.904 0.071 RESID 16 (A): H 7.455 7.455 7.936 -0.481 RESID 17 (V): N 112.072 112.072 119.155 -7.083 RESID 17 (V): CA 63.117 63.117 62.418 0.699 RESID 17 (V): CB 33.209 33.209 32.410 0.799 RESID 17 (V): H 7.525 7.525 8.203 -0.678 RESID 18 (L): N 121.205 121.205 120.072 1.133 RESID 18 (L): CA 58.971 58.971 57.177 1.794 RESID 18 (L): CB 41.161 41.161 39.950 1.211 RESID 18 (L): H 8.191 8.191 8.271 -0.080 RESID 19 (P): C 177.697 177.697 176.621 1.076 RESID 19 (P): CA 65.181 65.181 63.864 1.317 RESID 20 (V): N 111.723 111.723 113.622 -1.899 RESID 20 (V): C 177.137 177.137 175.086 2.051 RESID 20 (V): CA 62.494 62.494 62.815 -0.321 RESID 20 (V): CB 31.677 31.677 31.397 0.280 RESID 20 (V): H 7.571 7.571 7.742 -0.171 RESID 21 (V): N 121.705 121.705 118.521 3.184 RESID 21 (V): CA 68.305 68.305 64.744 3.561 RESID 21 (V): H 7.732 7.732 8.665 -0.933 RESID 24 (I): C 174.359 174.359 175.049 -0.690 RESID 25 (F): N 120.132 120.132 128.441 -8.309 RESID 25 (F): C 175.945 175.945 174.441 1.504 RESID 25 (F): CA 60.544 60.544 58.670 1.874 RESID 25 (F): H 8.082 8.082 8.989 -0.907 RESID 26 (A): N 121.341 121.341 125.422 -4.081 RESID 26 (A): CB 19.784 19.784 21.256 -1.472 RESID 26 (A): H 7.539 7.539 8.542 -1.003 RESID 27 (G): N 107.530 107.530 107.465 0.065 RESID 27 (G): C 174.252 174.252 173.603 0.649 RESID 27 (G): CA 45.474 45.474 44.966 0.508 RESID 27 (G): H 7.997 7.997 8.667 -0.670 RESID 28 (S): N 116.299 116.299 115.359 0.940 RESID 28 (S): C 175.759 175.759 174.067 1.692 RESID 28 (S): CA 58.526 58.526 57.695 0.831 RESID 28 (S): CB 64.373 64.373 62.916 1.457 RESID 28 (S): H 8.115 8.115 8.528 -0.413 RESID 34 (D): C 177.621 177.621 178.474 -0.853 RESID 34 (D): CA 57.082 57.082 57.284 -0.202 RESID 35 (A): N 120.662 120.662 121.879 -1.217 RESID 35 (A): C 179.168 179.168 179.566 -0.398 RESID 35 (A): CA 55.459 55.459 54.669 0.790 RESID 35 (A): CB 18.819 18.819 18.208 0.611 RESID 35 (A): H 8.090 8.090 7.567 0.523 RESID 36 (F): N 117.638 117.638 119.273 -1.635 RESID 36 (F): C 177.057 177.057 177.757 -0.700 RESID 36 (F): CA 61.472 61.472 62.215 -0.743 RESID 36 (F): CB 38.860 38.860 39.356 -0.496 RESID 36 (F): H 8.227 8.227 7.885 0.342 RESID 37 (L): N 119.312 119.312 120.348 -1.036 RESID 37 (L): C 179.798 179.798 178.734 1.064 RESID 37 (L): CA 58.181 58.181 58.114 0.067 RESID 37 (L): CB 40.835 40.835 42.147 -1.312 RESID 37 (L): H 8.588 8.588 8.012 0.576 RESID 38 (I): N 119.057 119.057 119.031 0.026 RESID 38 (I): C 177.597 177.597 177.455 0.142 RESID 38 (I): CA 64.827 64.827 64.924 -0.097 RESID 38 (I): CB 36.321 36.321 37.811 -1.490 RESID 38 (I): H 7.932 7.932 7.913 0.019 RESID 39 (V): N 118.758 118.758 118.330 0.428 RESID 39 (V): C 179.533 179.533 177.402 2.131 RESID 39 (V): CA 66.687 66.687 65.942 0.745 RESID 39 (V): CB 30.598 30.598 30.580 0.018 RESID 39 (V): H 7.922 7.922 7.485 0.437 RESID 40 (A): N 125.385 125.385 122.546 2.839 RESID 40 (A): C 179.200 179.200 179.696 -0.496 RESID 40 (A): CA 55.283 55.283 55.249 0.034 RESID 40 (A): CB 17.197 17.197 18.282 -1.085 RESID 40 (A): H 9.091 9.091 7.590 1.501 RESID 41 (G): N 106.978 106.978 105.973 1.005 RESID 41 (G): C 176.171 176.171 176.070 0.101 RESID 41 (G): CA 47.322 47.322 47.018 0.304 RESID 41 (G): H 8.565 8.565 7.711 0.854 RESID 42 (L): N 126.914 126.914 120.293 6.621 RESID 42 (L): C 178.119 178.119 178.827 -0.708 RESID 42 (L): CA 58.523 58.523 57.819 0.703 RESID 42 (L): CB 42.125 42.125 41.260 0.866 RESID 42 (L): H 8.573 8.573 7.559 1.014 RESID 46 (M): N 121.710 121.710 121.402 0.308 RESID 46 (M): C 179.540 179.540 179.123 0.417 RESID 46 (M): CA 55.968 55.968 57.541 -1.573 RESID 46 (M): H 8.589 8.589 7.693 0.896 RESID 47 (L): N 117.448 117.448 121.817 -4.369 RESID 47 (L): HA 3.992 3.992 4.195 -0.203 RESID 47 (L): C 179.082 179.082 178.495 0.587 RESID 47 (L): CA 58.157 58.157 57.989 0.168 RESID 47 (L): CB 41.858 41.858 41.484 0.374 RESID 47 (L): H 8.769 8.769 8.296 0.473 RESID 48 (I): N 117.500 117.500 118.145 -0.645 RESID 48 (I): C 180.298 180.298 178.368 1.930 RESID 48 (I): CA 65.627 65.627 63.521 2.106 RESID 48 (I): CB 37.839 37.839 37.005 0.834 RESID 48 (I): H 8.093 8.093 7.541 0.552 RESID 49 (L): N 123.708 123.708 121.801 1.907 RESID 49 (L): C 179.721 179.721 178.067 1.654 RESID 49 (L): CA 58.788 58.788 57.239 1.549 RESID 49 (L): CB 40.761 40.761 41.653 -0.892 RESID 49 (L): H 8.833 8.833 7.687 1.146 RESID 50 (G): N 109.284 109.284 104.350 4.934 RESID 50 (G): C 176.937 176.937 174.538 2.399 RESID 50 (G): CA 47.821 47.821 46.776 1.045 RESID 50 (G): H 9.658 9.658 8.417 1.241 RESID 51 (Y): N 125.640 125.640 122.824 2.816 RESID 51 (Y): C 177.102 177.102 174.605 2.497 RESID 51 (Y): CA 61.948 61.948 55.506 6.442 RESID 51 (Y): CB 38.871 38.871 38.099 0.772 RESID 51 (Y): H 8.795 8.795 7.550 1.245 RESID 52 (T): N 116.273 116.273 115.825 0.448 RESID 52 (T): C 176.969 176.969 174.420 2.549 RESID 52 (T): CA 67.972 67.972 63.858 4.114 RESID 52 (T): H 8.456 8.456 7.969 0.487 RESID 53 (A): N 122.122 122.122 121.657 0.465 RESID 53 (A): C 179.907 179.907 177.728 2.179 RESID 53 (A): CA 55.722 55.722 52.810 2.912 RESID 53 (A): CB 18.786 18.786 19.071 -0.285 RESID 53 (A): H 9.058 9.058 8.232 0.826 RESID 54 (S): N 115.434 115.434 114.280 1.154 RESID 54 (S): C 176.433 176.433 173.523 2.910 RESID 54 (S): CA 55.828 55.828 60.928 -5.099 RESID 54 (S): H 8.040 8.040 8.422 -0.382 RESID 55 (L): N 123.045 123.045 115.450 7.595 RESID 55 (L): C 178.789 178.789 176.007 2.782 RESID 55 (L): CA 57.633 57.633 54.716 2.917 RESID 55 (L): CB 41.293 41.293 42.499 -1.206 RESID 55 (L): H 8.255 8.255 7.568 0.687 RESID 56 (F): N 114.426 114.426 122.259 -7.833 RESID 56 (F): C 177.507 177.507 176.247 1.260 RESID 56 (F): CA 61.068 61.068 60.038 1.030 RESID 56 (F): CB 40.107 40.107 39.915 0.192 RESID 56 (F): H 7.590 7.590 8.271 -0.681 RESID 57 (F): N 114.701 114.701 116.705 -2.004 RESID 57 (F): C 176.203 176.203 176.370 -0.167 RESID 57 (F): CA 58.503 58.503 57.611 0.892 RESID 57 (F): CB 41.114 41.114 38.728 2.386 RESID 57 (F): H 8.514 8.514 8.330 0.184 RESID 58 (G): N 111.041 111.041 110.666 0.375 RESID 58 (G): C 174.240 174.240 176.119 -1.879 RESID 58 (G): CA 44.827 44.827 46.971 -2.144 RESID 58 (G): H 7.998 7.998 8.686 -0.688 RESID 59 (F): N 127.950 127.950 120.799 7.151 RESID 59 (F): C 176.612 176.612 177.510 -0.898 RESID 59 (F): CA 61.598 61.598 58.842 2.756 RESID 59 (F): CB 40.870 40.870 38.671 2.199 RESID 59 (F): H 9.105 9.105 8.074 1.031 RESID 60 (F): N 114.868 114.868 119.745 -4.877 RESID 60 (F): C 177.989 177.989 177.017 0.972 RESID 60 (F): CA 61.517 61.517 61.780 -0.263 RESID 60 (F): CB 38.248 38.248 39.026 -0.777 RESID 60 (F): H 8.796 8.796 8.445 0.351 RESID 61 (R): N 118.812 118.812 117.990 0.822 RESID 61 (R): C 177.813 177.813 178.426 -0.613 RESID 61 (R): CA 60.497 60.497 59.186 1.311 RESID 61 (R): CB 28.915 28.915 29.959 -1.044 RESID 61 (R): H 7.600 7.600 7.834 -0.234 RESID 62 (V): N 119.157 119.157 120.314 -1.157 RESID 62 (V): C 177.670 177.670 177.639 0.031 RESID 62 (V): CA 66.749 66.749 64.990 1.759 RESID 62 (V): CB 30.306 30.306 32.149 -1.843 RESID 62 (V): H 7.679 7.679 7.478 0.201 RESID 63 (V): N 117.999 117.999 119.058 -1.059 RESID 63 (V): C 177.639 177.639 178.099 -0.460 RESID 63 (V): CA 66.836 66.836 65.887 0.949 RESID 63 (V): CB 30.496 30.496 30.531 -0.035 RESID 63 (V): H 7.429 7.429 7.770 -0.341 RESID 64 (A): N 120.451 120.451 121.677 -1.226 RESID 64 (A): C 179.134 179.134 180.089 -0.955 RESID 64 (A): CA 55.618 55.618 54.650 0.968 RESID 64 (A): CB 17.950 17.950 17.889 0.061 RESID 64 (A): H 8.169 8.169 7.427 0.742 RESID 65 (M): N 116.532 116.532 116.830 -0.298 RESID 65 (M): C 177.961 177.961 177.521 0.440 RESID 65 (M): CA 58.161 58.161 58.130 0.031 RESID 65 (M): CB 31.208 31.208 31.727 -0.519 RESID 65 (M): H 7.857 7.857 7.445 0.412 RESID 66 (L): C 179.022 179.022 178.460 0.562 RESID 66 (L): CA 58.412 58.412 58.096 0.315 RESID 67 (F): N 116.877 116.877 119.146 -2.269 RESID 67 (F): C 177.908 177.908 176.928 0.980 RESID 67 (F): CA 62.402 62.402 60.950 1.452 RESID 67 (F): CB 39.203 39.203 38.691 0.512 RESID 67 (F): H 7.923 7.923 7.713 0.210 RESID 68 (L): N 118.860 118.860 119.981 -1.121 RESID 68 (L): C 179.032 179.032 178.773 0.259 RESID 68 (L): CA 58.397 58.397 57.103 1.294 RESID 68 (L): CB 40.803 40.803 40.505 0.298 RESID 68 (L): H 8.167 8.167 8.163 0.004 RESID 71 (F): N 120.700 120.700 119.630 1.070 RESID 71 (F): C 177.670 177.670 177.152 0.518 RESID 71 (F): CA 60.528 60.528 60.871 -0.343 RESID 71 (F): H 7.847 7.847 7.623 0.224 RESID 72 (A): N 120.506 120.506 121.943 -1.437 RESID 72 (A): C 178.944 178.944 179.501 -0.557 RESID 72 (A): CA 55.461 55.461 55.139 0.322 RESID 72 (A): CB 17.829 17.829 18.182 -0.353 RESID 72 (A): H 8.533 8.533 7.763 0.770 RESID 73 (L): N 115.071 115.071 119.106 -4.035 RESID 73 (L): C 180.831 180.831 179.017 1.814 RESID 73 (L): CA 58.091 58.091 58.016 0.075 RESID 73 (L): CB 41.082 41.082 41.117 -0.035 RESID 73 (L): H 8.458 8.458 7.595 0.863 RESID 74 (I): N 121.365 121.365 114.692 6.673 RESID 74 (I): C 178.287 178.287 177.769 0.518 RESID 74 (I): CA 65.335 65.335 64.087 1.248 RESID 74 (I): CB 37.453 37.453 37.376 0.077 RESID 74 (I): H 8.220 8.220 7.231 0.989 RESID 75 (L): N 119.200 119.200 120.670 -1.470 RESID 75 (L): C 177.548 177.548 177.717 -0.169 RESID 75 (L): CA 56.938 56.938 57.052 -0.114 RESID 75 (L): CB 41.541 41.541 41.483 0.058 RESID 75 (L): H 7.866 7.866 7.219 0.647 RESID 76 (L): N 116.338 116.338 116.404 -0.066 RESID 76 (L): C 176.889 176.889 178.520 -1.631 RESID 76 (L): CA 54.807 54.807 57.315 -2.508 RESID 76 (L): CB 41.830 41.830 41.724 0.106 RESID 76 (L): H 7.432 7.432 7.602 -0.170 RESID 77 (S): N 114.630 114.630 111.784 2.846 RESID 77 (S): C 174.752 174.752 175.182 -0.430 RESID 77 (S): CA 58.967 58.967 60.098 -1.131 RESID 77 (S): CB 64.686 64.686 63.540 1.146 RESID 77 (S): H 7.423 7.423 7.744 -0.321 RESID 78 (D): N 123.054 123.054 120.425 2.629 RESID 78 (D): C 176.716 176.716 175.379 1.337 RESID 78 (D): CA 54.848 54.848 56.075 -1.227 RESID 78 (D): CB 40.423 40.423 41.175 -0.752 RESID 78 (D): H 8.294 8.294 7.480 0.814 RESID 79 (E): N 119.104 119.104 121.278 -2.174 RESID 79 (E): C 176.391 176.391 175.516 0.875 RESID 79 (E): CA 56.258 56.258 55.713 0.545 RESID 79 (E): CB 29.656 29.656 29.356 0.300 RESID 79 (E): H 8.384 8.384 8.466 -0.082 RESID 80 (L): N 121.254 121.254 122.159 -0.905 RESID 80 (L): C 177.164 177.164 175.865 1.299 RESID 80 (L): CA 54.670 54.670 55.756 -1.086 RESID 80 (L): CB 42.633 42.633 41.942 0.691 RESID 80 (L): H 7.637 7.637 8.370 -0.733 RESID 81 (D): N 123.410 123.410 121.184 2.226 RESID 81 (D): C 177.552 177.552 175.275 2.277 RESID 81 (D): CA 55.110 55.110 53.479 1.631 RESID 81 (D): CB 42.693 42.693 42.620 0.073 RESID 81 (D): H 8.403 8.403 8.135 0.268 RESID 82 (E): N 125.047 125.047 120.911 4.136 RESID 82 (E): C 178.198 178.198 178.391 -0.193 RESID 82 (E): CA 59.221 59.221 58.552 0.669 RESID 82 (E): CB 29.176 29.176 30.108 -0.932 RESID 82 (E): H 8.744 8.744 8.709 0.035 RESID 83 (K): N 118.476 118.476 120.386 -1.910 RESID 83 (K): C 179.356 179.356 179.214 0.142 RESID 83 (K): CA 59.170 59.170 59.268 -0.098 RESID 83 (K): CB 31.509 31.509 31.988 -0.479 RESID 83 (K): H 8.607 8.607 7.868 0.739 RESID 84 (V): N 118.407 118.407 115.853 2.554 RESID 84 (V): C 177.653 177.653 177.632 0.021 RESID 84 (V): CA 65.416 65.416 66.359 -0.943 RESID 84 (V): CB 31.313 31.313 31.259 0.054 RESID 84 (V): H 7.870 7.870 8.495 -0.625 RESID 85 (S): N 116.146 116.146 116.571 -0.425 RESID 85 (S): C 177.496 177.496 177.018 0.478 RESID 85 (S): CA 61.764 61.764 61.236 0.528 RESID 85 (S): CB 63.654 63.654 62.657 0.997 RESID 85 (S): H 8.083 8.083 7.814 0.269 RESID 86 (I): N 122.570 122.570 123.002 -0.432 RESID 86 (I): C 178.698 178.698 177.778 0.920 RESID 86 (I): CA 64.526 64.526 63.796 0.730 RESID 86 (I): CB 37.393 37.393 37.305 0.088 RESID 86 (I): H 8.102 8.102 7.571 0.531 RESID 87 (F): N 121.340 121.340 120.454 0.886 RESID 87 (F): C 177.671 177.671 176.114 1.557 RESID 87 (F): CA 61.098 61.098 61.339 -0.241 RESID 87 (F): CB 39.151 39.151 38.246 0.905 RESID 87 (F): H 7.719 7.719 8.953 -1.234 RESID 88 (A): N 120.921 120.921 120.953 -0.032 RESID 88 (A): C 180.030 180.030 178.982 1.048 RESID 88 (A): CA 55.147 55.147 54.710 0.437 RESID 88 (A): CB 19.053 19.053 18.035 1.018 RESID 88 (A): H 8.679 8.679 7.809 0.870 RESID 89 (S): N 114.285 114.285 114.530 -0.245 RESID 89 (S): C 177.040 177.040 176.477 0.563 RESID 89 (S): CA 61.314 61.314 60.922 0.392 RESID 89 (S): CB 63.371 63.371 62.675 0.696 RESID 89 (S): H 8.242 8.242 7.491 0.751 RESID 90 (R): N 121.829 121.829 121.587 0.242 RESID 90 (R): C 179.247 179.247 177.960 1.287 RESID 90 (R): CA 58.444 58.444 58.569 -0.125 RESID 90 (R): CB 29.532 29.532 28.934 0.598 RESID 90 (R): H 7.907 7.907 7.444 0.463 RESID 91 (M): N 117.124 117.124 116.933 0.191 RESID 91 (M): C 177.504 177.504 178.308 -0.804 RESID 91 (M): CA 57.152 57.152 59.351 -2.199 RESID 91 (M): CB 32.510 32.510 32.192 0.318 RESID 91 (M): H 7.930 7.930 7.353 0.577 RESID 92 (T): N 108.478 108.478 116.212 -7.734 RESID 92 (T): C 176.367 176.367 176.422 -0.055 RESID 92 (T): CA 63.564 63.564 66.193 -2.629 RESID 92 (T): H 7.847 7.847 7.569 0.278 RESID 93 (S): N 117.950 117.950 116.258 1.692 RESID 93 (S): C 176.552 176.552 176.977 -0.425 RESID 93 (S): CA 60.821 60.821 60.916 -0.095 RESID 93 (S): CB 63.311 63.311 62.945 0.366 RESID 93 (S): H 7.732 7.732 8.127 -0.395 RESID 94 (G): N 111.265 111.265 109.204 2.061 RESID 94 (G): C 175.198 175.198 175.591 -0.393 RESID 94 (G): CA 46.021 46.021 46.174 -0.153 RESID 94 (G): H 8.419 8.419 7.927 0.492 RESID 95 (L): N 121.019 121.019 118.032 2.987 RESID 95 (L): C 177.810 177.810 177.016 0.794 RESID 95 (L): CA 56.012 56.012 56.037 -0.025 RESID 95 (L): CB 42.122 42.122 40.472 1.650 RESID 95 (L): H 7.849 7.849 7.659 0.190 RESID 96 (S): N 115.465 115.465 114.352 1.113 RESID 96 (S): C 175.543 175.543 174.089 1.454 RESID 96 (S): CA 60.151 60.151 58.812 1.339 RESID 96 (S): H 8.349 8.349 7.370 0.979 RESID 97 (W): N 121.711 121.711 121.623 0.088 RESID 97 (W): C 176.973 176.973 175.866 1.107 RESID 97 (W): CA 58.250 58.250 57.926 0.324 RESID 97 (W): CB 28.899 28.899 28.754 0.145 RESID 97 (W): H 7.723 7.723 8.215 -0.492 RESID 98 (K): N 119.868 119.868 124.146 -4.278 RESID 98 (K): C 178.021 178.021 177.393 0.628 RESID 98 (K): CA 56.340 56.340 57.151 -0.811 RESID 98 (K): CB 31.933 31.933 33.309 -1.376 RESID 98 (K): H 7.855 7.855 8.300 -0.445 RESID 99 (I): N 120.044 120.044 120.073 -0.029 RESID 99 (I): C 176.769 176.769 175.380 1.389 RESID 99 (I): CA 62.758 62.758 60.526 2.232 RESID 99 (I): CB 37.809 37.809 38.631 -0.822 RESID 99 (I): H 8.069 8.069 7.615 0.454 RESID 100 (Q): C 176.315 176.315 175.282 1.033 RESID 100 (Q): CA 57.486 57.486 56.777 0.709 RESID 101 (T): N 109.873 109.873 113.576 -3.703 RESID 101 (T): C 174.664 174.664 175.140 -0.476 RESID 101 (T): CA 61.709 61.709 63.918 -2.209 RESID 101 (T): CB 69.290 69.290 69.663 -0.373 RESID 101 (T): H 7.508 7.508 7.600 -0.092 RESID 102 (L): N 124.434 124.434 130.416 -5.982 RESID 102 (L): C 174.681 174.681 176.275 -1.594 RESID 102 (L): CA 53.063 53.063 52.772 0.291 RESID 102 (L): CB 41.139 41.139 42.833 -1.694 RESID 102 (L): H 7.569 7.569 8.595 -1.026 RESID 103 (P): C 178.076 178.076 177.921 0.155 RESID 103 (P): CA 62.570 62.570 63.379 -0.809 RESID 103 (P): CB 31.534 31.534 32.070 -0.536 RESID 104 (S): N 119.929 119.929 113.358 6.571 RESID 104 (S): C 176.432 176.432 175.516 0.916 RESID 104 (S): CA 61.976 61.976 59.854 2.122 RESID 104 (S): CB 63.611 63.611 62.957 0.654 RESID 104 (S): H 8.784 8.784 8.099 0.685 RESID 105 (F): N 119.519 119.519 121.226 -1.707 RESID 105 (F): C 176.852 176.852 174.982 1.870 RESID 105 (F): CA 60.162 60.162 59.347 0.815 RESID 105 (F): CB 38.455 38.455 39.480 -1.025 RESID 105 (F): H 8.620 8.620 8.449 0.171 RESID 106 (F): N 118.809 118.809 114.326 4.483 RESID 106 (F): C 176.741 176.741 175.684 1.057 RESID 106 (F): CA 61.421 61.421 56.820 4.601 RESID 106 (F): CB 38.788 38.788 39.374 -0.586 RESID 106 (F): H 7.519 7.519 7.794 -0.275 RESID 107 (F): N 117.382 117.382 124.335 -6.953 RESID 107 (F): C 177.771 177.771 176.559 1.212 RESID 107 (F): CA 61.099 61.099 61.477 -0.378 RESID 107 (F): CB 38.677 38.677 38.974 -0.297 RESID 107 (F): H 7.903 7.903 8.186 -0.283 RESID 108 (G): N 105.340 105.340 105.554 -0.214 RESID 108 (G): C 174.574 174.574 175.778 -1.204 RESID 108 (G): CA 47.508 47.508 46.920 0.588 RESID 108 (G): H 8.351 8.351 8.706 -0.355 RESID 109 (M): N 119.831 119.831 121.315 -1.484 RESID 109 (M): C 177.522 177.522 177.888 -0.366 RESID 109 (M): CA 58.658 58.658 57.149 1.509 RESID 109 (M): CB 32.106 32.106 32.379 -0.273 RESID 109 (M): H 7.919 7.919 7.355 0.564 RESID 110 (L): N 119.908 119.908 119.030 0.878 RESID 110 (L): C 178.170 178.170 178.334 -0.164 RESID 110 (L): CA 57.941 57.941 57.205 0.736 RESID 110 (L): CB 41.055 41.055 40.884 0.171 RESID 110 (L): H 7.744 7.744 8.362 -0.618 RESID 111 (L): N 116.594 116.594 119.404 -2.810 RESID 111 (L): C 178.960 178.960 177.793 1.167 RESID 111 (L): CA 57.366 57.366 57.279 0.087 RESID 111 (L): CB 40.259 40.259 41.340 -1.081 RESID 111 (L): H 7.732 7.732 7.423 0.309 RESID 112 (A): N 121.020 121.020 120.116 0.904 RESID 112 (A): C 178.700 178.700 179.563 -0.863 RESID 112 (A): CA 55.432 55.432 55.140 0.292 RESID 112 (A): CB 18.214 18.214 18.218 -0.004 RESID 112 (A): H 8.121 8.121 7.233 0.888 RESID 113 (F): N 118.369 118.369 115.332 3.037 RESID 113 (F): C 176.091 176.091 177.183 -1.092 RESID 113 (F): CA 61.388 61.388 57.853 3.535 RESID 113 (F): CB 39.688 39.688 37.442 2.246 RESID 113 (F): H 8.237 8.237 7.097 1.140 RESID 114 (L): N 114.214 114.214 120.396 -6.182 RESID 114 (L): C 177.038 177.038 178.602 -1.564 RESID 114 (L): CA 56.358 56.358 57.380 -1.022 RESID 114 (L): CB 42.716 42.716 42.156 0.560 RESID 114 (L): H 7.576 7.576 7.979 -0.403 RESID 115 (W): N 112.667 112.667 116.888 -4.221 RESID 115 (W): C 180.163 180.163 177.418 2.745 RESID 115 (W): CA 55.930 55.930 58.365 -2.435 RESID 115 (W): H 8.542 8.542 7.872 0.670 RESID 116 (L): N 122.144 122.144 119.857 2.287 RESID 116 (L): C 175.953 175.953 176.120 -0.167 RESID 116 (L): CA 59.924 59.924 57.336 2.588 RESID 116 (L): CB 39.097 39.097 39.074 0.023 RESID 116 (L): H 8.996 8.996 7.157 1.839 RESID 117 (P): C 174.220 174.220 177.307 -3.087 RESID 117 (P): CA 66.300 66.300 64.052 2.248 RESID 118 (A): N 110.603 110.603 118.922 -8.319 RESID 118 (A): C 177.162 177.162 178.296 -1.134 RESID 118 (A): CA 52.670 52.670 52.863 -0.193 RESID 118 (A): CB 18.853 18.853 19.653 -0.800 RESID 118 (A): H 6.633 6.633 7.587 -0.954 RESID 119 (I): N 113.492 113.492 113.621 -0.129 RESID 119 (I): CA 63.703 63.703 63.877 -0.174 RESID 119 (I): CB 39.605 39.605 36.696 2.909 RESID 119 (I): H 7.693 7.693 8.375 -0.682 RESID 121 (P): C 178.089 178.089 179.088 -0.999 RESID 121 (P): CA 66.004 66.004 65.721 0.283 RESID 122 (F): N 113.797 113.797 119.846 -6.049 RESID 122 (F): C 177.713 177.713 176.785 0.928 RESID 122 (F): CA 61.566 61.566 60.905 0.661 RESID 122 (F): CB 38.983 38.983 38.845 0.138 RESID 122 (F): H 6.846 6.846 8.046 -1.200 RESID 123 (A): N 121.512 121.512 120.971 0.541 RESID 123 (A): C 179.318 179.318 179.680 -0.362 RESID 123 (A): CA 54.975 54.975 55.200 -0.226 RESID 123 (A): CB 17.881 17.881 17.871 0.010 RESID 123 (A): H 8.411 8.411 8.577 -0.166 RESID 124 (G): N 104.093 104.093 107.086 -2.993 RESID 124 (G): C 175.410 175.410 176.169 -0.759 RESID 124 (G): CA 47.370 47.370 46.690 0.680 RESID 124 (G): H 8.455 8.455 7.872 0.583 RESID 125 (I): N 121.895 121.895 122.932 -1.037 RESID 125 (I): C 178.329 178.329 177.367 0.962 RESID 125 (I): CA 64.412 64.412 63.907 0.505 RESID 125 (I): H 7.954 7.954 8.096 -0.142 RESID 126 (A): N 122.768 122.768 122.244 0.524 RESID 126 (A): C 180.341 180.341 179.320 1.021 RESID 126 (A): CA 55.266 55.266 55.569 -0.303 RESID 126 (A): CB 18.226 18.226 17.848 0.378 RESID 126 (A): H 8.142 8.142 7.598 0.544 RESID 127 (I): N 116.752 116.752 118.579 -1.827 RESID 127 (I): C 177.993 177.993 178.148 -0.155 RESID 127 (I): CA 63.877 63.877 64.465 -0.588 RESID 127 (I): CB 37.657 37.657 37.764 -0.107 RESID 127 (I): H 8.335 8.335 7.463 0.872 RESID 128 (S): N 116.351 116.351 115.076 1.275 RESID 128 (S): C 175.796 175.796 176.494 -0.698 RESID 128 (S): CA 61.818 61.818 61.108 0.710 RESID 128 (S): H 7.939 7.939 7.446 0.493 RESID 129 (Q): N 118.082 118.082 120.987 -2.905 RESID 129 (Q): C 177.419 177.419 177.886 -0.467 RESID 129 (Q): CA 57.106 57.106 58.603 -1.497 RESID 129 (Q): CB 28.631 28.631 28.834 -0.202 RESID 129 (Q): H 7.943 7.943 8.020 -0.077 RESID 130 (T): N 113.484 113.484 113.821 -0.337 RESID 130 (T): C 175.627 175.627 175.293 0.334 RESID 130 (T): CA 63.758 63.758 66.056 -2.298 RESID 130 (T): CB 69.182 69.182 68.884 0.298 RESID 130 (T): H 7.686 7.686 7.565 0.121 RESID 131 (L): N 121.347 121.347 115.539 5.808 RESID 131 (L): C 177.522 177.522 177.170 0.352 RESID 131 (L): CA 56.307 56.307 53.997 2.310 RESID 131 (L): CB 41.711 41.711 43.103 -1.392 RESID 131 (L): H 8.071 8.071 7.182 0.889 RESID 132 (L): N 118.162 118.162 118.142 0.020 RESID 132 (L): C 177.461 177.461 176.026 1.435 RESID 132 (L): CA 55.264 55.264 57.041 -1.777 RESID 132 (L): CB 41.613 41.613 41.626 -0.013 RESID 132 (L): H 7.810 7.810 8.624 -0.814 RESID 133 (S): N 114.244 114.244 114.187 0.057 RESID 133 (S): C 174.363 174.363 173.556 0.807 RESID 133 (S): CA 59.019 59.019 57.839 1.180 RESID 133 (S): CB 64.634 64.634 66.301 -1.667 RESID 133 (S): H 7.829 7.829 8.097 -0.268 RESID 134 (E): N 120.151 120.151 117.484 2.667 RESID 134 (E): C 175.935 175.935 175.206 0.729 RESID 134 (E): CA 56.301 56.301 57.178 -0.877 RESID 134 (E): CB 30.129 30.129 30.919 -0.790 RESID 134 (E): H 8.054 8.054 8.397 -0.343 RESID 135 (N): N 118.890 118.890 119.335 -0.445 RESID 135 (N): C 174.272 174.272 174.110 0.162 RESID 135 (N): CA 51.390 51.390 52.903 -1.513 RESID 135 (N): CB 39.129 39.129 36.045 3.084 RESID 135 (N): H 8.305 8.305 8.236 0.069 RESID 136 (P): C 177.960 177.960 178.380 -0.420 RESID 136 (P): CA 64.530 64.530 65.155 -0.625 RESID 136 (P): CB 31.809 31.809 31.742 0.067 RESID 137 (L): N 117.735 117.735 115.899 1.836 RESID 137 (L): C 179.217 179.217 178.950 0.267 RESID 137 (L): CA 57.039 57.039 57.821 -0.782 RESID 137 (L): CB 40.799 40.799 41.051 -0.252 RESID 137 (L): H 8.248 8.248 8.044 0.204 RESID 138 (V): N 119.589 119.589 119.209 0.380 RESID 138 (V): C 177.894 177.894 177.523 0.371 RESID 138 (V): CA 64.727 64.727 66.202 -1.475 RESID 138 (V): CB 31.347 31.347 31.296 0.051 RESID 138 (V): H 7.483 7.483 7.341 0.142 RESID 139 (M): N 119.431 119.431 119.813 -0.382 RESID 139 (M): C 177.988 177.988 178.217 -0.229 RESID 139 (M): CA 57.403 57.403 58.918 -1.515 RESID 139 (M): CB 31.709 31.709 32.857 -1.148 RESID 139 (M): H 7.837 7.837 8.029 -0.192 RESID 140 (L): N 119.686 119.686 120.227 -0.541 RESID 140 (L): C 177.916 177.916 179.041 -1.125 RESID 140 (L): CA 56.877 56.877 58.449 -1.572 RESID 140 (L): CB 41.491 41.491 40.848 0.643 RESID 140 (L): H 7.926 7.926 8.783 -0.857 RESID 141 (S): N 114.167 114.167 115.388 -1.221 RESID 141 (S): C 176.030 176.030 177.274 -1.244 RESID 141 (S): CA 60.425 60.425 61.967 -1.542 RESID 141 (S): CB 63.956 63.956 63.071 0.885 RESID 141 (S): H 7.757 7.757 8.348 -0.591 RESID 142 (Y): N 121.679 121.679 121.476 0.203 RESID 142 (Y): C 177.659 177.659 178.612 -0.953 RESID 142 (Y): CA 59.673 59.673 59.777 -0.104 RESID 142 (Y): CB 38.079 38.079 37.904 0.175 RESID 142 (Y): H 7.965 7.965 9.169 -1.204 RESID 143 (G): N 107.396 107.396 107.687 -0.291 RESID 143 (G): C 174.877 174.877 176.055 -1.178 RESID 143 (G): CA 46.343 46.343 47.222 -0.880 RESID 143 (G): H 8.177 8.177 8.921 -0.744 RESID 144 (L): N 120.477 120.477 123.102 -2.625 RESID 144 (L): C 178.504 178.504 178.693 -0.189 RESID 144 (L): CA 56.270 56.270 57.186 -0.916 RESID 144 (L): CB 41.662 41.662 41.913 -0.251 RESID 144 (L): H 8.055 8.055 7.549 0.506 RESID 145 (G): N 106.847 106.847 106.494 0.353 RESID 145 (G): C 175.375 175.375 176.174 -0.799 RESID 145 (G): CA 45.582 45.582 46.859 -1.277 RESID 145 (G): H 8.066 8.066 7.678 0.388 RESID 146 (M): N 120.376 120.376 121.610 -1.234 RESID 146 (M): C 176.663 176.663 178.177 -1.514 RESID 146 (M): CA 57.030 57.030 57.712 -0.682 RESID 146 (M): CB 30.720 30.720 32.407 -1.687 RESID 146 (M): H 8.157 8.157 8.029 0.128 RESID 147 (A): N 123.038 123.038 121.164 1.874 RESID 147 (A): C 178.917 178.917 179.484 -0.567 RESID 147 (A): CA 54.201 54.201 55.307 -1.106 RESID 147 (A): CB 18.810 18.810 18.245 0.565 RESID 147 (A): H 8.336 8.336 8.667 -0.331 RESID 148 (V): N 117.795 117.795 115.689 2.106 RESID 148 (V): C 176.891 176.891 177.973 -1.082 RESID 148 (V): CA 64.157 64.157 65.808 -1.651 RESID 148 (V): CB 31.529 31.529 31.348 0.181 RESID 148 (V): H 7.908 7.908 7.376 0.532 RESID 149 (T): N 116.069 116.069 114.737 1.332 RESID 149 (T): C 176.054 176.054 176.622 -0.568 RESID 149 (T): CA 63.308 63.308 65.878 -2.570 RESID 149 (T): H 7.414 7.414 7.432 -0.018 RESID 150 (I): N 121.971 121.971 121.736 0.235 RESID 150 (I): C 177.715 177.715 176.472 1.243 RESID 150 (I): CA 64.319 64.319 64.412 -0.093 RESID 150 (I): CB 36.628 36.628 37.737 -1.109 RESID 150 (I): H 8.772 8.772 8.230 0.542 RESID 151 (A): N 122.272 122.272 121.012 1.260 RESID 151 (A): C 180.370 180.370 179.296 1.074 RESID 151 (A): CA 55.336 55.336 55.211 0.125 RESID 151 (A): CB 18.107 18.107 17.842 0.265 RESID 151 (A): H 8.163 8.163 7.777 0.386 RESID 152 (A): N 120.648 120.648 121.114 -0.466 RESID 152 (A): C 181.019 181.019 180.157 0.862 RESID 152 (A): CA 54.944 54.944 54.692 0.252 RESID 152 (A): CB 18.963 18.963 18.444 0.519 RESID 152 (A): H 7.877 7.877 7.738 0.139 RESID 153 (V): N 119.372 119.372 119.744 -0.372 RESID 153 (V): C 178.197 178.197 177.855 0.342 RESID 153 (V): CA 66.289 66.289 65.927 0.362 RESID 153 (V): CB 30.770 30.770 32.007 -1.236 RESID 153 (V): H 8.118 8.118 7.630 0.488 RESID 154 (F): N 120.362 120.362 119.749 0.613 RESID 154 (F): C 177.733 177.733 177.209 0.524 RESID 154 (F): CA 61.412 61.412 61.401 0.011 RESID 154 (F): CB 38.465 38.465 38.779 -0.314 RESID 154 (F): H 8.508 8.508 8.657 -0.149 RESID 155 (K): N 118.894 118.894 119.015 -0.121 RESID 155 (K): C 179.940 179.940 178.296 1.644 RESID 155 (K): CA 58.969 58.969 59.040 -0.071 RESID 155 (K): CB 31.725 31.725 32.161 -0.436 RESID 155 (K): H 8.035 8.035 7.777 0.258 RESID 156 (M): N 118.853 118.853 116.755 2.098 RESID 156 (M): C 179.245 179.245 177.657 1.588 RESID 156 (M): CA 58.518 58.518 58.045 0.472 RESID 156 (M): CB 31.912 31.912 30.999 0.913 RESID 156 (M): H 8.014 8.014 7.633 0.381 RESID 157 (G): N 108.239 108.239 106.041 2.198 RESID 157 (G): C 174.637 174.637 174.565 0.072 RESID 157 (G): CA 47.204 47.204 46.167 1.037 RESID 157 (G): H 8.614 8.614 7.623 0.991 RESID 158 (E): N 122.902 122.902 118.060 4.842 RESID 158 (E): C 177.851 177.851 176.743 1.108 RESID 158 (E): CA 60.203 60.203 56.497 3.706 RESID 158 (E): CB 28.870 28.870 31.028 -2.158 RESID 158 (E): H 8.550 8.550 7.708 0.842 RESID 159 (K): N 117.932 117.932 116.425 1.507 RESID 159 (K): C 179.529 179.529 175.645 3.884 RESID 159 (K): CA 59.419 59.419 56.271 3.148 RESID 159 (K): CB 31.759 31.759 35.845 -4.086 RESID 159 (K): H 7.641 7.641 8.515 -0.875 RESID 160 (F): N 120.614 120.614 117.129 3.485 RESID 160 (F): C 178.511 178.511 174.857 3.654 RESID 160 (F): CA 61.580 61.580 59.400 2.180 RESID 160 (F): CB 39.909 39.909 37.644 2.265 RESID 160 (F): H 8.026 8.026 7.970 0.056 RESID 161 (V): N 119.870 119.870 119.928 -0.058 RESID 161 (V): C 177.347 177.347 176.400 0.947 RESID 161 (V): CA 66.121 66.121 64.267 1.854 RESID 161 (V): CB 30.935 30.935 32.607 -1.672 RESID 161 (V): H 8.628 8.628 8.392 0.236 RESID 162 (K): N 116.237 116.237 116.800 -0.563 RESID 162 (K): C 179.197 179.197 174.371 4.826 RESID 162 (K): CA 60.037 60.037 56.785 3.252 RESID 162 (K): CB 31.333 31.333 33.355 -2.022 RESID 162 (K): H 7.843 7.843 7.822 0.021 RESID 163 (A): N 119.197 119.197 122.078 -2.881 RESID 163 (A): C 178.635 178.635 175.355 3.280 RESID 163 (A): CA 53.681 53.681 52.026 1.655 RESID 163 (A): CB 19.586 19.586 18.769 0.817 RESID 163 (A): H 7.630 7.630 7.905 -0.275 RESID 164 (N): N 115.956 115.956 117.939 -1.983 RESID 164 (N): C 175.556 175.556 176.139 -0.583 RESID 164 (N): CA 52.267 52.267 52.047 0.219 RESID 164 (N): CB 39.148 39.148 38.720 0.428 RESID 164 (N): H 7.326 7.326 8.030 -0.704 RESID 165 (F): N 121.612 121.612 123.362 -1.750 RESID 165 (F): C 177.069 177.069 176.982 0.087 RESID 165 (F): CA 62.921 62.921 61.428 1.493 RESID 165 (F): CB 39.427 39.427 39.249 0.177 RESID 165 (F): H 7.408 7.408 8.946 -1.538 RESID 166 (Q): N 117.147 117.147 116.934 0.213 RESID 166 (Q): C 178.922 178.922 178.603 0.319 RESID 166 (Q): CA 59.262 59.262 58.489 0.773 RESID 166 (Q): CB 26.811 26.811 27.781 -0.970 RESID 166 (Q): H 8.605 8.605 8.815 -0.210 RESID 167 (L): N 121.946 121.946 118.628 3.318 RESID 167 (L): C 178.863 178.863 178.999 -0.136 RESID 167 (L): CA 58.039 58.039 57.301 0.738 RESID 167 (L): CB 41.130 41.130 41.161 -0.031 RESID 167 (L): H 7.892 7.892 7.661 0.231 RESID 168 (I): N 118.751 118.751 116.684 2.067 RESID 168 (I): C 179.908 179.908 179.010 0.898 RESID 168 (I): CA 63.886 63.886 62.922 0.964 RESID 168 (I): CB 36.170 36.170 36.592 -0.422 RESID 168 (I): H 8.065 8.065 7.582 0.483 RESID 169 (R): N 125.851 125.851 118.429 7.422 RESID 169 (R): C 177.579 177.579 178.070 -0.491 RESID 169 (R): CA 60.306 60.306 59.564 0.742 RESID 169 (R): CB 29.224 29.224 29.870 -0.646 RESID 169 (R): H 8.995 8.995 7.820 1.175 RESID 170 (K): N 119.586 119.586 119.120 0.466 RESID 170 (K): C 178.584 178.584 178.242 0.342 RESID 170 (K): CA 60.293 60.293 59.434 0.859 RESID 170 (K): CB 32.530 32.530 31.744 0.786 RESID 170 (K): H 7.663 7.663 7.624 0.039 RESID 171 (V): N 118.348 118.348 119.696 -1.348 RESID 171 (V): C 177.478 177.478 177.337 0.141 RESID 171 (V): CA 66.641 66.641 66.529 0.111 RESID 171 (V): CB 31.565 31.565 31.798 -0.233 RESID 171 (V): H 8.515 8.515 7.870 0.645 RESID 172 (T): N 115.172 115.172 113.792 1.380 RESID 172 (T): C 176.320 176.320 176.736 -0.416 RESID 172 (T): H 8.416 8.416 7.657 0.759 RESID 173 (G): N 108.801 108.801 109.405 -0.604 RESID 173 (G): C 174.138 174.138 175.167 -1.029 RESID 173 (G): CA 47.769 47.769 46.752 1.017 RESID 173 (G): H 8.505 8.505 7.659 0.846 RESID 174 (A): N 123.573 123.573 124.394 -0.821 RESID 174 (A): C 178.782 178.782 178.972 -0.190 RESID 174 (A): CA 55.604 55.604 54.622 0.982 RESID 174 (A): CB 18.778 18.778 18.593 0.185 RESID 174 (A): H 8.038 8.038 7.742 0.296 RESID 175 (I): N 118.501 118.501 119.143 -0.642 RESID 175 (I): C 178.247 178.247 177.801 0.446 RESID 175 (I): CA 65.412 65.412 64.027 1.385 RESID 175 (I): CB 37.671 37.671 38.444 -0.773 RESID 175 (I): H 7.897 7.897 7.480 0.417 RESID 176 (V): N 120.104 120.104 117.456 2.648 RESID 176 (V): C 177.945 177.945 177.800 0.145 RESID 176 (V): CA 67.761 67.761 66.020 1.741 RESID 176 (V): CB 30.662 30.662 31.485 -0.823 RESID 176 (V): H 8.321 8.321 7.776 0.545 RESID 177 (L): N 118.561 118.561 118.245 0.316 RESID 177 (L): C 178.563 178.563 178.572 -0.009 RESID 177 (L): CA 58.094 58.094 57.402 0.692 RESID 177 (L): CB 41.061 41.061 40.365 0.696 RESID 177 (L): H 8.097 8.097 7.108 0.989 RESID 178 (L): N 120.868 120.868 120.072 0.796 RESID 178 (L): C 178.524 178.524 178.476 0.048 RESID 178 (L): CA 57.767 57.767 58.295 -0.528 RESID 178 (L): CB 40.886 40.886 41.849 -0.963 RESID 178 (L): H 8.229 8.229 7.590 0.639 RESID 179 (Y): N 119.355 119.355 118.606 0.749 RESID 179 (Y): C 180.059 180.059 177.198 2.861 RESID 179 (Y): CA 63.844 63.844 60.603 3.241 RESID 179 (Y): CB 39.508 39.508 38.053 1.455 RESID 179 (Y): H 8.759 8.759 7.879 0.880 RESID 180 (L): N 118.984 118.984 119.121 -0.137 RESID 180 (L): C 179.079 179.079 179.344 -0.265 RESID 180 (L): CA 58.879 58.879 57.410 1.469 RESID 180 (L): CB 41.899 41.899 40.676 1.223 RESID 180 (L): H 8.315 8.315 7.691 0.624 RESID 181 (A): N 121.826 121.826 122.254 -0.428 RESID 181 (A): C 180.009 180.009 179.367 0.642 RESID 181 (A): CA 55.700 55.700 55.027 0.673 RESID 181 (A): CB 17.713 17.713 18.565 -0.852 RESID 181 (A): H 8.480 8.480 8.441 0.039 RESID 182 (Y): N 118.039 118.039 117.748 0.291 RESID 182 (Y): CA 59.038 59.038 61.499 -2.461 RESID 182 (Y): H 8.856 8.856 8.008 0.848 RESID 183 (F): N 124.769 124.769 117.312 7.457 RESID 183 (F): CA 63.566 63.566 59.756 3.810 RESID 183 (F): H 9.764 9.764 7.678 2.086 N HA C CA CB H RESID 5 (F): 0.338 ----- ----- 0.284 0.834 -0.031 RESID 6 (A): ----- ----- 0.446 0.921 0.290 0.151 RESID 7 (L): -3.368 ----- 1.486 0.032 -1.748 1.165 RESID 8 (G): 3.117 ----- 0.695 -0.334 ----- 0.399 RESID 9 (I): -0.558 ----- 1.160 1.845 -1.170 0.590 RESID 10 (L): -2.530 ----- 1.224 -0.383 -0.799 0.628 RESID 11 (S): -0.569 ----- ----- 0.434 0.045 0.658 RESID 12 (V): 0.655 ----- -0.148 -0.688 -0.108 0.356 RESID 13 (F): -3.620 ----- 0.824 -1.730 0.359 -0.075 RESID 14 (S): 0.760 ----- ----- ----- ----- -0.122 RESID 15 (P): ----- ----- 1.891 3.255 ----- ----- RESID 16 (A): -5.074 ----- 0.512 2.132 0.071 -0.481 RESID 17 (V): -7.083 ----- ----- 0.699 0.799 -0.678 RESID 18 (L): 1.133 ----- ----- 1.794 1.211 -0.080 RESID 19 (P): ----- ----- 1.076 1.317 ----- ----- RESID 20 (V): -1.899 ----- 2.051 -0.321 0.280 -0.171 RESID 21 (V): 3.184 ----- ----- 3.561 ----- -0.933 RESID 24 (I): ----- ----- -0.690 ----- ----- ----- RESID 25 (F): -8.309 ----- 1.504 1.874 ----- -0.907 RESID 26 (A): -4.081 ----- ----- ----- -1.472 -1.003 RESID 27 (G): 0.065 ----- 0.649 0.508 ----- -0.670 RESID 28 (S): 0.940 ----- 1.692 0.831 1.457 -0.413 RESID 34 (D): ----- ----- -0.853 -0.202 ----- ----- RESID 35 (A): -1.217 ----- -0.398 0.790 0.611 0.523 RESID 36 (F): -1.635 ----- -0.700 -0.743 -0.496 0.342 RESID 37 (L): -1.036 ----- 1.064 0.067 -1.312 0.576 RESID 38 (I): 0.026 ----- 0.142 -0.097 -1.490 0.019 RESID 39 (V): 0.428 ----- 2.131 0.745 0.018 0.437 RESID 40 (A): 2.839 ----- -0.496 0.034 -1.085 1.501 RESID 41 (G): 1.005 ----- 0.101 0.304 ----- 0.854 RESID 42 (L): 6.621 ----- -0.708 0.703 0.866 1.014 RESID 46 (M): 0.308 ----- 0.417 -1.573 ----- 0.896 RESID 47 (L): -4.369 -0.203 0.587 0.168 0.374 0.473 RESID 48 (I): -0.645 ----- 1.930 2.106 0.834 0.552 RESID 49 (L): 1.907 ----- 1.654 1.549 -0.892 1.146 RESID 50 (G): 4.934 ----- 2.399 1.045 ----- 1.241 RESID 51 (Y): 2.816 ----- 2.497 6.442 0.772 1.245 RESID 52 (T): 0.448 ----- 2.549 4.114 ----- 0.487 RESID 53 (A): 0.465 ----- 2.179 2.912 -0.285 0.826 RESID 54 (S): 1.154 ----- 2.910 -5.099 ----- -0.382 RESID 55 (L): 7.595 ----- 2.782 2.917 -1.206 0.687 RESID 56 (F): -7.833 ----- 1.260 1.030 0.192 -0.681 RESID 57 (F): -2.004 ----- -0.167 0.892 2.386 0.184 RESID 58 (G): 0.375 ----- -1.879 -2.144 ----- -0.688 RESID 59 (F): 7.151 ----- -0.898 2.756 2.199 1.031 RESID 60 (F): -4.877 ----- 0.972 -0.263 -0.777 0.351 RESID 61 (R): 0.822 ----- -0.613 1.311 -1.044 -0.234 RESID 62 (V): -1.157 ----- 0.031 1.759 -1.843 0.201 RESID 63 (V): -1.059 ----- -0.460 0.949 -0.035 -0.341 RESID 64 (A): -1.226 ----- -0.955 0.968 0.061 0.742 RESID 65 (M): -0.298 ----- 0.440 0.031 -0.519 0.412 RESID 66 (L): ----- ----- 0.562 0.315 ----- ----- RESID 67 (F): -2.269 ----- 0.980 1.452 0.512 0.210 RESID 68 (L): -1.121 ----- 0.259 1.294 0.298 0.004 RESID 71 (F): 1.070 ----- 0.518 -0.343 ----- 0.224 RESID 72 (A): -1.437 ----- -0.557 0.322 -0.353 0.770 RESID 73 (L): -4.035 ----- 1.814 0.075 -0.035 0.863 RESID 74 (I): 6.673 ----- 0.518 1.248 0.077 0.989 RESID 75 (L): -1.470 ----- -0.169 -0.114 0.058 0.647 RESID 76 (L): -0.066 ----- -1.631 -2.508 0.106 -0.170 RESID 77 (S): 2.846 ----- -0.430 -1.131 1.146 -0.321 RESID 78 (D): 2.629 ----- 1.337 -1.227 -0.752 0.814 RESID 79 (E): -2.174 ----- 0.875 0.545 0.300 -0.082 RESID 80 (L): -0.905 ----- 1.299 -1.086 0.691 -0.733 RESID 81 (D): 2.226 ----- 2.277 1.631 0.073 0.268 RESID 82 (E): 4.136 ----- -0.193 0.669 -0.932 0.035 RESID 83 (K): -1.910 ----- 0.142 -0.098 -0.479 0.739 RESID 84 (V): 2.554 ----- 0.021 -0.943 0.054 -0.625 RESID 85 (S): -0.425 ----- 0.478 0.528 0.997 0.269 RESID 86 (I): -0.432 ----- 0.920 0.730 0.088 0.531 RESID 87 (F): 0.886 ----- 1.557 -0.241 0.905 -1.234 RESID 88 (A): -0.032 ----- 1.048 0.437 1.018 0.870 RESID 89 (S): -0.245 ----- 0.563 0.392 0.696 0.751 RESID 90 (R): 0.242 ----- 1.287 -0.125 0.598 0.463 RESID 91 (M): 0.191 ----- -0.804 -2.199 0.318 0.577 RESID 92 (T): -7.734 ----- -0.055 -2.629 ----- 0.278 RESID 93 (S): 1.692 ----- -0.425 -0.095 0.366 -0.395 RESID 94 (G): 2.061 ----- -0.393 -0.153 ----- 0.492 RESID 95 (L): 2.987 ----- 0.794 -0.025 1.650 0.190 RESID 96 (S): 1.113 ----- 1.454 1.339 ----- 0.979 RESID 97 (W): 0.088 ----- 1.107 0.324 0.145 -0.492 RESID 98 (K): -4.278 ----- 0.628 -0.811 -1.376 -0.445 RESID 99 (I): -0.029 ----- 1.389 2.232 -0.822 0.454 RESID 100 (Q): ----- ----- 1.033 0.709 ----- ----- RESID 101 (T): -3.703 ----- -0.476 -2.209 -0.373 -0.092 RESID 102 (L): -5.982 ----- -1.594 0.291 -1.694 -1.026 RESID 103 (P): ----- ----- 0.155 -0.809 -0.536 ----- RESID 104 (S): 6.571 ----- 0.916 2.122 0.654 0.685 RESID 105 (F): -1.707 ----- 1.870 0.815 -1.025 0.171 RESID 106 (F): 4.483 ----- 1.057 4.601 -0.586 -0.275 RESID 107 (F): -6.953 ----- 1.212 -0.378 -0.297 -0.283 RESID 108 (G): -0.214 ----- -1.204 0.588 ----- -0.355 RESID 109 (M): -1.484 ----- -0.366 1.509 -0.273 0.564 RESID 110 (L): 0.878 ----- -0.164 0.736 0.171 -0.618 RESID 111 (L): -2.810 ----- 1.167 0.087 -1.081 0.309 RESID 112 (A): 0.904 ----- -0.863 0.292 -0.004 0.888 RESID 113 (F): 3.037 ----- -1.092 3.535 2.246 1.140 RESID 114 (L): -6.182 ----- -1.564 -1.022 0.560 -0.403 RESID 115 (W): -4.221 ----- 2.745 -2.435 ----- 0.670 RESID 116 (L): 2.287 ----- -0.167 2.588 0.023 1.839 RESID 117 (P): ----- ----- -3.087 2.248 ----- ----- RESID 118 (A): -8.319 ----- -1.134 -0.193 -0.800 -0.954 RESID 119 (I): -0.129 ----- ----- -0.174 2.909 -0.682 RESID 121 (P): ----- ----- -0.999 0.283 ----- ----- RESID 122 (F): -6.049 ----- 0.928 0.661 0.138 -1.200 RESID 123 (A): 0.541 ----- -0.362 -0.226 0.010 -0.166 RESID 124 (G): -2.993 ----- -0.759 0.680 ----- 0.583 RESID 125 (I): -1.037 ----- 0.962 0.505 ----- -0.142 RESID 126 (A): 0.524 ----- 1.021 -0.303 0.378 0.544 RESID 127 (I): -1.827 ----- -0.155 -0.588 -0.107 0.872 RESID 128 (S): 1.275 ----- -0.698 0.710 ----- 0.493 RESID 129 (Q): -2.905 ----- -0.467 -1.497 -0.202 -0.077 RESID 130 (T): -0.337 ----- 0.334 -2.298 0.298 0.121 RESID 131 (L): 5.808 ----- 0.352 2.310 -1.392 0.889 RESID 132 (L): 0.020 ----- 1.435 -1.777 -0.013 -0.814 RESID 133 (S): 0.057 ----- 0.807 1.180 -1.667 -0.268 RESID 134 (E): 2.667 ----- 0.729 -0.877 -0.790 -0.343 RESID 135 (N): -0.445 ----- 0.162 -1.513 3.084 0.069 RESID 136 (P): ----- ----- -0.420 -0.625 0.067 ----- RESID 137 (L): 1.836 ----- 0.267 -0.782 -0.252 0.204 RESID 138 (V): 0.380 ----- 0.371 -1.475 0.051 0.142 RESID 139 (M): -0.382 ----- -0.229 -1.515 -1.148 -0.192 RESID 140 (L): -0.541 ----- -1.125 -1.572 0.643 -0.857 RESID 141 (S): -1.221 ----- -1.244 -1.542 0.885 -0.591 RESID 142 (Y): 0.203 ----- -0.953 -0.104 0.175 -1.204 RESID 143 (G): -0.291 ----- -1.178 -0.880 ----- -0.744 RESID 144 (L): -2.625 ----- -0.189 -0.916 -0.251 0.506 RESID 145 (G): 0.353 ----- -0.799 -1.277 ----- 0.388 RESID 146 (M): -1.234 ----- -1.514 -0.682 -1.687 0.128 RESID 147 (A): 1.874 ----- -0.567 -1.106 0.565 -0.331 RESID 148 (V): 2.106 ----- -1.082 -1.651 0.181 0.532 RESID 149 (T): 1.332 ----- -0.568 -2.570 ----- -0.018 RESID 150 (I): 0.235 ----- 1.243 -0.093 -1.109 0.542 RESID 151 (A): 1.260 ----- 1.074 0.125 0.265 0.386 RESID 152 (A): -0.466 ----- 0.862 0.252 0.519 0.139 RESID 153 (V): -0.372 ----- 0.342 0.362 -1.236 0.488 RESID 154 (F): 0.613 ----- 0.524 0.011 -0.314 -0.149 RESID 155 (K): -0.121 ----- 1.644 -0.071 -0.436 0.258 RESID 156 (M): 2.098 ----- 1.588 0.472 0.913 0.381 RESID 157 (G): 2.198 ----- 0.072 1.037 ----- 0.991 RESID 158 (E): 4.842 ----- 1.108 3.706 -2.158 0.842 RESID 159 (K): 1.507 ----- 3.884 3.148 -4.086 -0.875 RESID 160 (F): 3.485 ----- 3.654 2.180 2.265 0.056 RESID 161 (V): -0.058 ----- 0.947 1.854 -1.672 0.236 RESID 162 (K): -0.563 ----- 4.826 3.252 -2.022 0.021 RESID 163 (A): -2.881 ----- 3.280 1.655 0.817 -0.275 RESID 164 (N): -1.983 ----- -0.583 0.219 0.428 -0.704 RESID 165 (F): -1.750 ----- 0.087 1.493 0.177 -1.538 RESID 166 (Q): 0.213 ----- 0.319 0.773 -0.970 -0.210 RESID 167 (L): 3.318 ----- -0.136 0.738 -0.031 0.231 RESID 168 (I): 2.067 ----- 0.898 0.964 -0.422 0.483 RESID 169 (R): 7.422 ----- -0.491 0.742 -0.646 1.175 RESID 170 (K): 0.466 ----- 0.342 0.859 0.786 0.039 RESID 171 (V): -1.348 ----- 0.141 0.111 -0.233 0.645 RESID 172 (T): 1.380 ----- -0.416 ----- ----- 0.759 RESID 173 (G): -0.604 ----- -1.029 1.017 ----- 0.846 RESID 174 (A): -0.821 ----- -0.190 0.982 0.185 0.296 RESID 175 (I): -0.642 ----- 0.446 1.385 -0.773 0.417 RESID 176 (V): 2.648 ----- 0.145 1.741 -0.823 0.545 RESID 177 (L): 0.316 ----- -0.009 0.692 0.696 0.989 RESID 178 (L): 0.796 ----- 0.048 -0.528 -0.963 0.639 RESID 179 (Y): 0.749 ----- 2.861 3.241 1.455 0.880 RESID 180 (L): -0.137 ----- -0.265 1.469 1.223 0.624 RESID 181 (A): -0.428 ----- 0.642 0.673 -0.852 0.039 RESID 182 (Y): 0.291 ----- ----- -2.461 ----- 0.848 RESID 183 (F): 7.457 ----- ----- 3.810 ----- 2.086 DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 156 Average Difference: 0.050 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 1 Average Difference: 0.203 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.283 ppm Count: 157 Average Difference: -0.438 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 1.624 ppm Count: 163 Average Difference: -0.419 +/- 1.574 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 131 Average Difference: 0.057 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 157 Average Difference: -0.195 +/- 0.642 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 122.878 -1.345 RESID 4 (A): C 177.632 177.632 179.259 -1.627 RESID 4 (A): CA 55.117 55.117 55.152 -0.035 RESID 4 (A): CB 18.448 18.448 17.754 0.694 RESID 4 (A): H 7.977 7.977 8.303 -0.326 RESID 5 (F): N 119.988 119.988 119.088 0.900 RESID 5 (F): CA 60.759 60.759 61.081 -0.323 RESID 5 (F): CB 39.221 39.221 38.948 0.273 RESID 5 (F): H 8.210 8.210 7.865 0.345 RESID 6 (A): C 179.794 179.794 179.262 0.532 RESID 6 (A): CA 55.619 55.619 54.981 0.638 RESID 6 (A): CB 17.911 17.911 18.165 -0.254 RESID 6 (A): H 8.417 8.417 7.888 0.529 RESID 7 (L): N 115.852 115.852 119.203 -3.351 RESID 7 (L): C 180.196 180.196 178.801 1.395 RESID 7 (L): CA 57.528 57.528 57.559 -0.031 RESID 7 (L): CB 40.060 40.060 41.829 -1.769 RESID 7 (L): H 8.741 8.741 7.971 0.770 RESID 8 (G): N 110.199 110.199 107.052 3.147 RESID 8 (G): C 176.430 176.430 175.928 0.502 RESID 8 (G): CA 46.960 46.960 47.289 -0.329 RESID 8 (G): H 8.179 8.179 7.911 0.268 RESID 9 (I): N 122.346 122.346 122.523 -0.177 RESID 9 (I): C 178.143 178.143 176.960 1.183 RESID 9 (I): CA 65.048 65.048 62.405 2.643 RESID 9 (I): CB 36.841 36.841 37.833 -0.992 RESID 9 (I): H 7.788 7.788 7.519 0.269 RESID 10 (L): N 117.560 117.560 119.586 -2.026 RESID 10 (L): C 179.501 179.501 178.478 1.023 RESID 10 (L): CA 58.068 58.068 58.449 -0.381 RESID 10 (L): CB 40.776 40.776 41.242 -0.466 RESID 10 (L): H 8.044 8.044 7.530 0.514 RESID 11 (S): N 113.830 113.830 112.824 1.006 RESID 11 (S): CA 61.769 61.769 60.942 0.827 RESID 11 (S): CB 63.395 63.395 63.227 0.168 RESID 11 (S): H 8.140 8.140 7.523 0.617 RESID 12 (V): N 121.343 121.343 120.597 0.746 RESID 12 (V): C 176.753 176.753 177.068 -0.315 RESID 12 (V): CA 64.583 64.583 65.404 -0.821 RESID 12 (V): CB 31.067 31.067 31.800 -0.733 RESID 12 (V): H 7.587 7.587 7.205 0.382 RESID 13 (F): N 115.225 115.225 119.533 -4.308 RESID 13 (F): C 177.349 177.349 175.354 1.995 RESID 13 (F): CA 58.730 58.730 60.681 -1.951 RESID 13 (F): CB 39.785 39.785 39.325 0.460 RESID 13 (F): H 7.474 7.474 7.704 -0.230 RESID 14 (S): N 116.075 116.075 116.932 -0.857 RESID 14 (S): H 7.955 7.955 7.997 -0.042 RESID 15 (P): C 177.590 177.590 175.953 1.637 RESID 15 (P): CA 65.464 65.464 63.212 2.252 RESID 16 (A): N 116.288 116.288 119.136 -2.848 RESID 16 (A): C 177.563 177.563 176.699 0.864 RESID 16 (A): CA 53.010 53.010 51.590 1.420 RESID 16 (A): CB 19.975 19.975 19.729 0.246 RESID 16 (A): H 7.455 7.455 7.844 -0.389 RESID 17 (V): N 112.072 112.072 118.541 -6.469 RESID 17 (V): CA 63.117 63.117 63.591 -0.474 RESID 17 (V): CB 33.209 33.209 32.212 0.997 RESID 17 (V): H 7.525 7.525 8.525 -1.000 RESID 18 (L): N 121.205 121.205 122.471 -1.266 RESID 18 (L): CA 58.971 58.971 57.734 1.237 RESID 18 (L): CB 41.161 41.161 40.155 1.006 RESID 18 (L): H 8.191 8.191 8.301 -0.110 RESID 19 (P): C 177.697 177.697 176.776 0.921 RESID 19 (P): CA 65.181 65.181 64.204 0.977 RESID 20 (V): N 111.723 111.723 112.710 -0.987 RESID 20 (V): C 177.137 177.137 175.255 1.882 RESID 20 (V): CA 62.494 62.494 62.254 0.240 RESID 20 (V): CB 31.677 31.677 29.675 2.002 RESID 20 (V): H 7.571 7.571 7.827 -0.256 RESID 21 (V): N 121.705 121.705 114.233 7.472 RESID 21 (V): CA 68.305 68.305 61.180 7.125 RESID 21 (V): H 7.732 7.732 7.641 0.091 RESID 24 (I): C 174.359 174.359 175.158 -0.799 RESID 25 (F): N 120.132 120.132 120.612 -0.480 RESID 25 (F): C 175.945 175.945 174.530 1.415 RESID 25 (F): CA 60.544 60.544 58.616 1.928 RESID 25 (F): H 8.082 8.082 8.087 -0.005 RESID 26 (A): N 121.341 121.341 122.718 -1.377 RESID 26 (A): CB 19.784 19.784 21.203 -1.419 RESID 26 (A): H 7.539 7.539 7.807 -0.268 RESID 27 (G): N 107.530 107.530 107.582 -0.052 RESID 27 (G): C 174.252 174.252 172.922 1.330 RESID 27 (G): CA 45.474 45.474 44.934 0.540 RESID 27 (G): H 7.997 7.997 8.603 -0.606 RESID 28 (S): N 116.299 116.299 115.099 1.200 RESID 28 (S): C 175.759 175.759 173.161 2.598 RESID 28 (S): CA 58.526 58.526 57.723 0.803 RESID 28 (S): CB 64.373 64.373 64.975 -0.602 RESID 28 (S): H 8.115 8.115 8.352 -0.237 RESID 34 (D): C 177.621 177.621 178.047 -0.426 RESID 34 (D): CA 57.082 57.082 57.255 -0.173 RESID 35 (A): N 120.662 120.662 121.671 -1.009 RESID 35 (A): C 179.168 179.168 179.351 -0.183 RESID 35 (A): CA 55.459 55.459 54.716 0.743 RESID 35 (A): CB 18.819 18.819 18.161 0.658 RESID 35 (A): H 8.090 8.090 7.377 0.713 RESID 36 (F): N 117.638 117.638 119.819 -2.181 RESID 36 (F): C 177.057 177.057 177.139 -0.082 RESID 36 (F): CA 61.472 61.472 61.538 -0.066 RESID 36 (F): CB 38.860 38.860 39.372 -0.512 RESID 36 (F): H 8.227 8.227 7.916 0.311 RESID 37 (L): N 119.312 119.312 118.054 1.258 RESID 37 (L): C 179.798 179.798 178.762 1.036 RESID 37 (L): CA 58.181 58.181 58.212 -0.030 RESID 37 (L): CB 40.835 40.835 41.016 -0.181 RESID 37 (L): H 8.588 8.588 7.557 1.031 RESID 38 (I): N 119.057 119.057 118.808 0.249 RESID 38 (I): C 177.597 177.597 177.724 -0.127 RESID 38 (I): CA 64.827 64.827 65.276 -0.449 RESID 38 (I): CB 36.321 36.321 37.697 -1.376 RESID 38 (I): H 7.932 7.932 7.394 0.538 RESID 39 (V): N 118.758 118.758 117.240 1.518 RESID 39 (V): C 179.533 179.533 177.282 2.251 RESID 39 (V): CA 66.687 66.687 65.992 0.695 RESID 39 (V): CB 30.598 30.598 31.307 -0.709 RESID 39 (V): H 7.922 7.922 7.358 0.564 RESID 40 (A): N 125.385 125.385 122.311 3.074 RESID 40 (A): C 179.200 179.200 179.510 -0.310 RESID 40 (A): CA 55.283 55.283 54.772 0.511 RESID 40 (A): CB 17.197 17.197 18.350 -1.153 RESID 40 (A): H 9.091 9.091 7.345 1.746 RESID 41 (G): N 106.978 106.978 107.085 -0.107 RESID 41 (G): C 176.171 176.171 176.002 0.169 RESID 41 (G): CA 47.322 47.322 47.009 0.313 RESID 41 (G): H 8.565 8.565 7.658 0.907 RESID 42 (L): N 126.914 126.914 119.610 7.304 RESID 42 (L): C 178.119 178.119 178.430 -0.311 RESID 42 (L): CA 58.523 58.523 57.897 0.626 RESID 42 (L): CB 42.125 42.125 41.449 0.676 RESID 42 (L): H 8.573 8.573 7.521 1.052 RESID 46 (M): N 121.710 121.710 120.806 0.904 RESID 46 (M): C 179.540 179.540 178.843 0.697 RESID 46 (M): CA 55.968 55.968 57.911 -1.943 RESID 46 (M): H 8.589 8.589 7.656 0.933 RESID 47 (L): N 117.448 117.448 119.361 -1.913 RESID 47 (L): HA 3.992 3.992 4.171 -0.179 RESID 47 (L): C 179.082 179.082 179.778 -0.696 RESID 47 (L): CA 58.157 58.157 57.636 0.521 RESID 47 (L): CB 41.858 41.858 41.606 0.252 RESID 47 (L): H 8.769 8.769 8.220 0.549 RESID 48 (I): N 117.500 117.500 117.851 -0.351 RESID 48 (I): C 180.298 180.298 177.649 2.649 RESID 48 (I): CA 65.627 65.627 64.206 1.421 RESID 48 (I): CB 37.839 37.839 38.120 -0.281 RESID 48 (I): H 8.093 8.093 7.615 0.478 RESID 49 (L): N 123.708 123.708 120.299 3.409 RESID 49 (L): C 179.721 179.721 177.825 1.896 RESID 49 (L): CA 58.788 58.788 57.232 1.556 RESID 49 (L): CB 40.761 40.761 42.033 -1.272 RESID 49 (L): H 8.833 8.833 7.536 1.297 RESID 50 (G): N 109.284 109.284 105.533 3.751 RESID 50 (G): C 176.937 176.937 173.532 3.405 RESID 50 (G): CA 47.821 47.821 45.452 2.369 RESID 50 (G): H 9.658 9.658 7.685 1.973 RESID 51 (Y): N 125.640 125.640 122.136 3.504 RESID 51 (Y): C 177.102 177.102 173.988 3.114 RESID 51 (Y): CA 61.948 61.948 57.899 4.049 RESID 51 (Y): CB 38.871 38.871 37.063 1.808 RESID 51 (Y): H 8.795 8.795 8.907 -0.112 RESID 52 (T): N 116.273 116.273 113.476 2.797 RESID 52 (T): C 176.969 176.969 175.475 1.494 RESID 52 (T): CA 67.972 67.972 63.471 4.501 RESID 52 (T): H 8.456 8.456 7.569 0.887 RESID 53 (A): N 122.122 122.122 129.112 -6.990 RESID 53 (A): C 179.907 179.907 177.468 2.439 RESID 53 (A): CA 55.722 55.722 51.927 3.795 RESID 53 (A): CB 18.786 18.786 19.161 -0.375 RESID 53 (A): H 9.058 9.058 8.492 0.566 RESID 54 (S): N 115.434 115.434 112.642 2.792 RESID 54 (S): C 176.433 176.433 173.835 2.598 RESID 54 (S): CA 55.828 55.828 59.451 -3.623 RESID 54 (S): H 8.040 8.040 8.281 -0.241 RESID 55 (L): N 123.045 123.045 117.840 5.205 RESID 55 (L): C 178.789 178.789 175.457 3.332 RESID 55 (L): CA 57.633 57.633 55.475 2.158 RESID 55 (L): CB 41.293 41.293 42.353 -1.060 RESID 55 (L): H 8.255 8.255 8.096 0.159 RESID 56 (F): N 114.426 114.426 119.855 -5.429 RESID 56 (F): C 177.507 177.507 174.872 2.635 RESID 56 (F): CA 61.068 61.068 58.328 2.740 RESID 56 (F): CB 40.107 40.107 39.446 0.661 RESID 56 (F): H 7.590 7.590 7.956 -0.366 RESID 57 (F): N 114.701 114.701 117.514 -2.813 RESID 57 (F): C 176.203 176.203 176.128 0.075 RESID 57 (F): CA 58.503 58.503 57.877 0.626 RESID 57 (F): CB 41.114 41.114 38.944 2.170 RESID 57 (F): H 8.514 8.514 7.946 0.568 RESID 58 (G): N 111.041 111.041 109.825 1.216 RESID 58 (G): C 174.240 174.240 176.654 -2.414 RESID 58 (G): CA 44.827 44.827 47.253 -2.426 RESID 58 (G): H 7.998 7.998 8.450 -0.452 RESID 59 (F): N 127.950 127.950 122.779 5.171 RESID 59 (F): C 176.612 176.612 176.274 0.338 RESID 59 (F): CA 61.598 61.598 58.938 2.660 RESID 59 (F): CB 40.870 40.870 39.102 1.768 RESID 59 (F): H 9.105 9.105 8.221 0.884 RESID 60 (F): N 114.868 114.868 119.267 -4.399 RESID 60 (F): C 177.989 177.989 176.882 1.107 RESID 60 (F): CA 61.517 61.517 61.228 0.289 RESID 60 (F): CB 38.248 38.248 39.120 -0.872 RESID 60 (F): H 8.796 8.796 7.781 1.015 RESID 61 (R): N 118.812 118.812 117.615 1.197 RESID 61 (R): C 177.813 177.813 178.364 -0.551 RESID 61 (R): CA 60.497 60.497 59.480 1.016 RESID 61 (R): CB 28.915 28.915 29.838 -0.923 RESID 61 (R): H 7.600 7.600 7.846 -0.246 RESID 62 (V): N 119.157 119.157 117.646 1.511 RESID 62 (V): C 177.670 177.670 177.165 0.505 RESID 62 (V): CA 66.749 66.749 65.445 1.304 RESID 62 (V): CB 30.306 30.306 31.002 -0.696 RESID 62 (V): H 7.679 7.679 7.308 0.371 RESID 63 (V): N 117.999 117.999 119.529 -1.530 RESID 63 (V): C 177.639 177.639 178.694 -1.055 RESID 63 (V): CA 66.836 66.836 64.766 2.070 RESID 63 (V): CB 30.496 30.496 29.842 0.654 RESID 63 (V): H 7.429 7.429 6.938 0.491 RESID 64 (A): N 120.451 120.451 122.502 -2.051 RESID 64 (A): C 179.134 179.134 179.113 0.021 RESID 64 (A): CA 55.618 55.618 55.049 0.569 RESID 64 (A): CB 17.950 17.950 17.864 0.086 RESID 64 (A): H 8.169 8.169 7.707 0.462 RESID 65 (M): N 116.532 116.532 116.544 -0.012 RESID 65 (M): C 177.961 177.961 178.090 -0.129 RESID 65 (M): CA 58.161 58.161 57.919 0.242 RESID 65 (M): CB 31.208 31.208 31.613 -0.405 RESID 65 (M): H 7.857 7.857 7.302 0.555 RESID 66 (L): C 179.022 179.022 178.575 0.447 RESID 66 (L): CA 58.412 58.412 58.140 0.272 RESID 67 (F): N 116.877 116.877 117.046 -0.169 RESID 67 (F): C 177.908 177.908 177.828 0.080 RESID 67 (F): CA 62.402 62.402 59.947 2.455 RESID 67 (F): CB 39.203 39.203 37.759 1.444 RESID 67 (F): H 7.923 7.923 7.340 0.583 RESID 68 (L): N 118.860 118.860 120.750 -1.890 RESID 68 (L): C 179.032 179.032 178.223 0.809 RESID 68 (L): CA 58.397 58.397 57.015 1.382 RESID 68 (L): CB 40.803 40.803 41.335 -0.532 RESID 68 (L): H 8.167 8.167 6.459 1.708 RESID 71 (F): N 120.700 120.700 117.331 3.369 RESID 71 (F): C 177.670 177.670 177.368 0.302 RESID 71 (F): CA 60.528 60.528 60.825 -0.298 RESID 71 (F): H 7.847 7.847 7.011 0.836 RESID 72 (A): N 120.506 120.506 122.061 -1.555 RESID 72 (A): C 178.944 178.944 179.101 -0.157 RESID 72 (A): CA 55.461 55.461 54.666 0.795 RESID 72 (A): CB 17.829 17.829 18.098 -0.269 RESID 72 (A): H 8.533 8.533 7.272 1.261 RESID 73 (L): N 115.071 115.071 117.579 -2.508 RESID 73 (L): C 180.831 180.831 178.345 2.486 RESID 73 (L): CA 58.091 58.091 57.956 0.135 RESID 73 (L): CB 41.082 41.082 41.330 -0.248 RESID 73 (L): H 8.458 8.458 7.652 0.806 RESID 74 (I): N 121.365 121.365 114.702 6.663 RESID 74 (I): C 178.287 178.287 177.435 0.852 RESID 74 (I): CA 65.335 65.335 63.938 1.397 RESID 74 (I): CB 37.453 37.453 37.114 0.340 RESID 74 (I): H 8.220 8.220 7.225 0.995 RESID 75 (L): N 119.200 119.200 121.146 -1.946 RESID 75 (L): C 177.548 177.548 177.771 -0.223 RESID 75 (L): CA 56.938 56.938 57.642 -0.704 RESID 75 (L): CB 41.541 41.541 41.293 0.248 RESID 75 (L): H 7.866 7.866 7.309 0.557 RESID 76 (L): N 116.338 116.338 117.300 -0.962 RESID 76 (L): C 176.889 176.889 178.357 -1.468 RESID 76 (L): CA 54.807 54.807 57.274 -2.467 RESID 76 (L): CB 41.830 41.830 41.732 0.098 RESID 76 (L): H 7.432 7.432 7.340 0.092 RESID 77 (S): N 114.630 114.630 112.336 2.294 RESID 77 (S): C 174.752 174.752 174.553 0.199 RESID 77 (S): CA 58.967 58.967 59.690 -0.723 RESID 77 (S): CB 64.686 64.686 63.356 1.330 RESID 77 (S): H 7.423 7.423 7.368 0.055 RESID 78 (D): N 123.054 123.054 122.040 1.014 RESID 78 (D): C 176.716 176.716 176.111 0.605 RESID 78 (D): CA 54.848 54.848 54.873 -0.025 RESID 78 (D): CB 40.423 40.423 39.132 1.291 RESID 78 (D): H 8.294 8.294 7.651 0.643 RESID 79 (E): N 119.104 119.104 119.302 -0.198 RESID 79 (E): C 176.391 176.391 175.538 0.853 RESID 79 (E): CA 56.258 56.258 57.812 -1.554 RESID 79 (E): CB 29.656 29.656 29.456 0.200 RESID 79 (E): H 8.384 8.384 8.042 0.342 RESID 80 (L): N 121.254 121.254 122.316 -1.062 RESID 80 (L): C 177.164 177.164 176.414 0.750 RESID 80 (L): CA 54.670 54.670 55.089 -0.419 RESID 80 (L): CB 42.633 42.633 42.483 0.151 RESID 80 (L): H 7.637 7.637 8.229 -0.592 RESID 81 (D): N 123.410 123.410 119.908 3.502 RESID 81 (D): C 177.552 177.552 175.495 2.057 RESID 81 (D): CA 55.110 55.110 53.364 1.746 RESID 81 (D): CB 42.693 42.693 43.342 -0.649 RESID 81 (D): H 8.403 8.403 8.094 0.309 RESID 82 (E): N 125.047 125.047 119.640 5.407 RESID 82 (E): C 178.198 178.198 177.219 0.979 RESID 82 (E): CA 59.221 59.221 57.667 1.554 RESID 82 (E): CB 29.176 29.176 29.910 -0.734 RESID 82 (E): H 8.744 8.744 8.613 0.131 RESID 83 (K): N 118.476 118.476 119.887 -1.411 RESID 83 (K): C 179.356 179.356 177.933 1.423 RESID 83 (K): CA 59.170 59.170 57.482 1.688 RESID 83 (K): CB 31.509 31.509 32.236 -0.727 RESID 83 (K): H 8.607 8.607 8.084 0.523 RESID 84 (V): N 118.407 118.407 117.253 1.154 RESID 84 (V): C 177.653 177.653 177.662 -0.009 RESID 84 (V): CA 65.416 65.416 65.563 -0.147 RESID 84 (V): CB 31.313 31.313 30.874 0.439 RESID 84 (V): H 7.870 7.870 7.936 -0.066 RESID 85 (S): N 116.146 116.146 115.812 0.334 RESID 85 (S): C 177.496 177.496 176.579 0.917 RESID 85 (S): CA 61.764 61.764 61.802 -0.038 RESID 85 (S): CB 63.654 63.654 62.801 0.853 RESID 85 (S): H 8.083 8.083 8.354 -0.271 RESID 86 (I): N 122.570 122.570 121.397 1.173 RESID 86 (I): C 178.698 178.698 177.810 0.888 RESID 86 (I): CA 64.526 64.526 62.721 1.804 RESID 86 (I): CB 37.393 37.393 36.620 0.773 RESID 86 (I): H 8.102 8.102 7.630 0.472 RESID 87 (F): N 121.340 121.340 121.667 -0.327 RESID 87 (F): C 177.671 177.671 176.751 0.920 RESID 87 (F): CA 61.098 61.098 61.739 -0.641 RESID 87 (F): CB 39.151 39.151 38.406 0.745 RESID 87 (F): H 7.719 7.719 7.940 -0.221 RESID 88 (A): N 120.921 120.921 120.802 0.119 RESID 88 (A): C 180.030 180.030 179.197 0.833 RESID 88 (A): CA 55.147 55.147 54.280 0.867 RESID 88 (A): CB 19.053 19.053 18.038 1.015 RESID 88 (A): H 8.679 8.679 7.892 0.787 RESID 89 (S): N 114.285 114.285 114.596 -0.311 RESID 89 (S): C 177.040 177.040 176.393 0.647 RESID 89 (S): CA 61.314 61.314 61.325 -0.011 RESID 89 (S): CB 63.371 63.371 63.028 0.343 RESID 89 (S): H 8.242 8.242 7.654 0.588 RESID 90 (R): N 121.829 121.829 121.334 0.495 RESID 90 (R): C 179.247 179.247 178.239 1.008 RESID 90 (R): CA 58.444 58.444 58.002 0.442 RESID 90 (R): CB 29.532 29.532 28.771 0.761 RESID 90 (R): H 7.907 7.907 7.726 0.181 RESID 91 (M): N 117.124 117.124 116.145 0.979 RESID 91 (M): C 177.504 177.504 177.869 -0.365 RESID 91 (M): CA 57.152 57.152 60.034 -2.882 RESID 91 (M): CB 32.510 32.510 31.792 0.718 RESID 91 (M): H 7.930 7.930 7.717 0.213 RESID 92 (T): N 108.478 108.478 112.259 -3.781 RESID 92 (T): C 176.367 176.367 176.204 0.163 RESID 92 (T): CA 63.564 63.564 65.530 -1.966 RESID 92 (T): H 7.847 7.847 7.586 0.261 RESID 93 (S): N 117.950 117.950 117.604 0.346 RESID 93 (S): C 176.552 176.552 176.992 -0.440 RESID 93 (S): CA 60.821 60.821 60.828 -0.007 RESID 93 (S): CB 63.311 63.311 62.995 0.316 RESID 93 (S): H 7.732 7.732 7.792 -0.060 RESID 94 (G): N 111.265 111.265 110.125 1.140 RESID 94 (G): C 175.198 175.198 174.563 0.635 RESID 94 (G): CA 46.021 46.021 45.393 0.628 RESID 94 (G): H 8.419 8.419 8.208 0.211 RESID 95 (L): N 121.019 121.019 120.657 0.362 RESID 95 (L): C 177.810 177.810 176.694 1.116 RESID 95 (L): CA 56.012 56.012 56.826 -0.814 RESID 95 (L): CB 42.122 42.122 42.824 -0.702 RESID 95 (L): H 7.849 7.849 7.744 0.105 RESID 96 (S): N 115.465 115.465 118.607 -3.142 RESID 96 (S): C 175.543 175.543 175.494 0.049 RESID 96 (S): CA 60.151 60.151 58.691 1.460 RESID 96 (S): H 8.349 8.349 8.108 0.241 RESID 97 (W): N 121.711 121.711 124.415 -2.704 RESID 97 (W): C 176.973 176.973 178.387 -1.414 RESID 97 (W): CA 58.250 58.250 59.665 -1.415 RESID 97 (W): CB 28.899 28.899 29.238 -0.339 RESID 97 (W): H 7.723 7.723 8.013 -0.290 RESID 98 (K): N 119.868 119.868 115.620 4.248 RESID 98 (K): C 178.021 178.021 176.742 1.279 RESID 98 (K): CA 56.340 56.340 58.227 -1.887 RESID 98 (K): CB 31.933 31.933 31.001 0.932 RESID 98 (K): H 7.855 7.855 8.783 -0.928 RESID 99 (I): N 120.044 120.044 114.997 5.047 RESID 99 (I): C 176.769 176.769 175.991 0.778 RESID 99 (I): CA 62.758 62.758 62.441 0.317 RESID 99 (I): CB 37.809 37.809 38.660 -0.852 RESID 99 (I): H 8.069 8.069 7.950 0.119 RESID 100 (Q): C 176.315 176.315 174.860 1.455 RESID 100 (Q): CA 57.486 57.486 55.923 1.563 RESID 101 (T): N 109.873 109.873 117.750 -7.877 RESID 101 (T): C 174.664 174.664 173.484 1.180 RESID 101 (T): CA 61.709 61.709 62.269 -0.560 RESID 101 (T): CB 69.290 69.290 69.305 -0.015 RESID 101 (T): H 7.508 7.508 8.195 -0.687 RESID 102 (L): N 124.434 124.434 120.661 3.773 RESID 102 (L): C 174.681 174.681 174.192 0.489 RESID 102 (L): CA 53.063 53.063 54.671 -1.608 RESID 102 (L): CB 41.139 41.139 41.068 0.071 RESID 102 (L): H 7.569 7.569 8.012 -0.443 RESID 103 (P): C 178.076 178.076 175.860 2.216 RESID 103 (P): CA 62.570 62.570 63.287 -0.717 RESID 103 (P): CB 31.534 31.534 32.206 -0.673 RESID 104 (S): N 119.929 119.929 119.797 0.132 RESID 104 (S): C 176.432 176.432 173.873 2.559 RESID 104 (S): CA 61.976 61.976 57.949 4.027 RESID 104 (S): CB 63.611 63.611 64.662 -1.051 RESID 104 (S): H 8.784 8.784 7.728 1.056 RESID 105 (F): N 119.519 119.519 123.531 -4.012 RESID 105 (F): C 176.852 176.852 173.990 2.862 RESID 105 (F): CA 60.162 60.162 58.858 1.304 RESID 105 (F): CB 38.455 38.455 38.124 0.331 RESID 105 (F): H 8.620 8.620 8.413 0.207 RESID 106 (F): N 118.809 118.809 112.894 5.915 RESID 106 (F): C 176.741 176.741 173.322 3.419 RESID 106 (F): CA 61.421 61.421 57.903 3.518 RESID 106 (F): CB 38.788 38.788 36.580 2.208 RESID 106 (F): H 7.519 7.519 7.312 0.207 RESID 107 (F): N 117.382 117.382 121.794 -4.412 RESID 107 (F): C 177.771 177.771 176.965 0.806 RESID 107 (F): CA 61.099 61.099 60.007 1.092 RESID 107 (F): CB 38.677 38.677 40.569 -1.892 RESID 107 (F): H 7.903 7.903 8.007 -0.104 RESID 108 (G): N 105.340 105.340 107.791 -2.451 RESID 108 (G): C 174.574 174.574 176.133 -1.559 RESID 108 (G): CA 47.508 47.508 47.446 0.062 RESID 108 (G): H 8.351 8.351 8.658 -0.307 RESID 109 (M): N 119.831 119.831 120.263 -0.432 RESID 109 (M): C 177.522 177.522 176.673 0.849 RESID 109 (M): CA 58.658 58.658 57.427 1.231 RESID 109 (M): CB 32.106 32.106 31.984 0.122 RESID 109 (M): H 7.919 7.919 7.818 0.101 RESID 110 (L): N 119.908 119.908 118.491 1.417 RESID 110 (L): C 178.170 178.170 177.946 0.224 RESID 110 (L): CA 57.941 57.941 57.117 0.824 RESID 110 (L): CB 41.055 41.055 41.284 -0.229 RESID 110 (L): H 7.744 7.744 7.301 0.443 RESID 111 (L): N 116.594 116.594 119.597 -3.003 RESID 111 (L): C 178.960 178.960 177.642 1.318 RESID 111 (L): CA 57.366 57.366 57.715 -0.349 RESID 111 (L): CB 40.259 40.259 41.023 -0.764 RESID 111 (L): H 7.732 7.732 7.113 0.619 RESID 112 (A): N 121.020 121.020 120.142 0.878 RESID 112 (A): C 178.700 178.700 179.149 -0.449 RESID 112 (A): CA 55.432 55.432 54.747 0.685 RESID 112 (A): CB 18.214 18.214 18.213 0.001 RESID 112 (A): H 8.121 8.121 7.011 1.110 RESID 113 (F): N 118.369 118.369 115.446 2.923 RESID 113 (F): C 176.091 176.091 177.427 -1.336 RESID 113 (F): CA 61.388 61.388 58.440 2.948 RESID 113 (F): CB 39.688 39.688 37.546 2.142 RESID 113 (F): H 8.237 8.237 7.268 0.969 RESID 114 (L): N 114.214 114.214 116.929 -2.715 RESID 114 (L): C 177.038 177.038 178.101 -1.063 RESID 114 (L): CA 56.358 56.358 57.701 -1.343 RESID 114 (L): CB 42.716 42.716 41.402 1.314 RESID 114 (L): H 7.576 7.576 7.239 0.337 RESID 115 (W): N 112.667 112.667 117.896 -5.229 RESID 115 (W): C 180.163 180.163 177.642 2.521 RESID 115 (W): CA 55.930 55.930 58.590 -2.660 RESID 115 (W): H 8.542 8.542 6.976 1.566 RESID 116 (L): N 122.144 122.144 120.520 1.624 RESID 116 (L): C 175.953 175.953 176.173 -0.220 RESID 116 (L): CA 59.924 59.924 58.181 1.743 RESID 116 (L): CB 39.097 39.097 40.607 -1.510 RESID 116 (L): H 8.996 8.996 7.148 1.848 RESID 117 (P): C 174.220 174.220 177.658 -3.438 RESID 117 (P): CA 66.300 66.300 64.421 1.879 RESID 118 (A): N 110.603 110.603 120.697 -10.094 RESID 118 (A): C 177.162 177.162 178.190 -1.028 RESID 118 (A): CA 52.670 52.670 52.242 0.428 RESID 118 (A): CB 18.853 18.853 19.815 -0.962 RESID 118 (A): H 6.633 6.633 7.613 -0.980 RESID 119 (I): N 113.492 113.492 114.380 -0.888 RESID 119 (I): CA 63.703 63.703 63.817 -0.114 RESID 119 (I): CB 39.605 39.605 36.712 2.893 RESID 119 (I): H 7.693 7.693 8.301 -0.608 RESID 121 (P): C 178.089 178.089 179.098 -1.009 RESID 121 (P): CA 66.004 66.004 65.614 0.390 RESID 122 (F): N 113.797 113.797 119.546 -5.749 RESID 122 (F): C 177.713 177.713 176.818 0.895 RESID 122 (F): CA 61.566 61.566 60.880 0.686 RESID 122 (F): CB 38.983 38.983 38.837 0.147 RESID 122 (F): H 6.846 6.846 8.037 -1.191 RESID 123 (A): N 121.512 121.512 121.438 0.074 RESID 123 (A): C 179.318 179.318 179.634 -0.316 RESID 123 (A): CA 54.975 54.975 54.898 0.077 RESID 123 (A): CB 17.881 17.881 18.209 -0.328 RESID 123 (A): H 8.411 8.411 8.407 0.004 RESID 124 (G): N 104.093 104.093 106.789 -2.696 RESID 124 (G): C 175.410 175.410 176.002 -0.592 RESID 124 (G): CA 47.370 47.370 46.851 0.519 RESID 124 (G): H 8.455 8.455 7.963 0.492 RESID 125 (I): N 121.895 121.895 120.158 1.737 RESID 125 (I): C 178.329 178.329 177.223 1.106 RESID 125 (I): CA 64.412 64.412 63.824 0.588 RESID 125 (I): H 7.954 7.954 7.638 0.316 RESID 126 (A): N 122.768 122.768 122.332 0.436 RESID 126 (A): C 180.341 180.341 179.476 0.865 RESID 126 (A): CA 55.266 55.266 55.400 -0.134 RESID 126 (A): CB 18.226 18.226 17.943 0.283 RESID 126 (A): H 8.142 8.142 7.724 0.418 RESID 127 (I): N 116.752 116.752 117.425 -0.673 RESID 127 (I): C 177.993 177.993 177.392 0.601 RESID 127 (I): CA 63.877 63.877 63.996 -0.119 RESID 127 (I): CB 37.657 37.657 36.773 0.884 RESID 127 (I): H 8.335 8.335 7.519 0.816 RESID 128 (S): N 116.351 116.351 116.041 0.310 RESID 128 (S): C 175.796 175.796 176.923 -1.127 RESID 128 (S): CA 61.818 61.818 61.209 0.609 RESID 128 (S): H 7.939 7.939 7.708 0.231 RESID 129 (Q): N 118.082 118.082 120.201 -2.119 RESID 129 (Q): C 177.419 177.419 178.430 -1.011 RESID 129 (Q): CA 57.106 57.106 59.090 -1.984 RESID 129 (Q): CB 28.631 28.631 28.951 -0.320 RESID 129 (Q): H 7.943 7.943 7.736 0.207 RESID 130 (T): N 113.484 113.484 112.775 0.709 RESID 130 (T): C 175.627 175.627 175.595 0.032 RESID 130 (T): CA 63.758 63.758 65.049 -1.291 RESID 130 (T): CB 69.182 69.182 68.912 0.270 RESID 130 (T): H 7.686 7.686 7.808 -0.122 RESID 131 (L): N 121.347 121.347 119.190 2.157 RESID 131 (L): C 177.522 177.522 175.880 1.642 RESID 131 (L): CA 56.307 56.307 54.394 1.913 RESID 131 (L): CB 41.711 41.711 40.812 0.899 RESID 131 (L): H 8.071 8.071 7.292 0.779 RESID 132 (L): N 118.162 118.162 120.245 -2.083 RESID 132 (L): C 177.461 177.461 175.060 2.401 RESID 132 (L): CA 55.264 55.264 55.248 0.015 RESID 132 (L): CB 41.613 41.613 44.209 -2.596 RESID 132 (L): H 7.810 7.810 7.560 0.250 RESID 133 (S): N 114.244 114.244 119.084 -4.840 RESID 133 (S): C 174.363 174.363 173.605 0.758 RESID 133 (S): CA 59.019 59.019 59.433 -0.414 RESID 133 (S): CB 64.634 64.634 63.474 1.160 RESID 133 (S): H 7.829 7.829 8.486 -0.657 RESID 134 (E): N 120.151 120.151 120.790 -0.639 RESID 134 (E): C 175.935 175.935 175.082 0.853 RESID 134 (E): CA 56.301 56.301 56.009 0.292 RESID 134 (E): CB 30.129 30.129 29.994 0.135 RESID 134 (E): H 8.054 8.054 8.508 -0.454 RESID 135 (N): N 118.890 118.890 120.842 -1.952 RESID 135 (N): C 174.272 174.272 174.783 -0.511 RESID 135 (N): CA 51.390 51.390 50.191 1.198 RESID 135 (N): CB 39.129 39.129 38.105 1.024 RESID 135 (N): H 8.305 8.305 8.356 -0.051 RESID 136 (P): C 177.960 177.960 178.026 -0.066 RESID 136 (P): CA 64.530 64.530 64.071 0.459 RESID 136 (P): CB 31.809 31.809 32.524 -0.715 RESID 137 (L): N 117.735 117.735 120.025 -2.290 RESID 137 (L): C 179.217 179.217 178.198 1.019 RESID 137 (L): CA 57.039 57.039 57.910 -0.871 RESID 137 (L): CB 40.799 40.799 41.602 -0.803 RESID 137 (L): H 8.248 8.248 8.073 0.175 RESID 138 (V): N 119.589 119.589 115.239 4.350 RESID 138 (V): C 177.894 177.894 176.389 1.505 RESID 138 (V): CA 64.727 64.727 65.630 -0.903 RESID 138 (V): CB 31.347 31.347 30.932 0.415 RESID 138 (V): H 7.483 7.483 7.740 -0.257 RESID 139 (M): N 119.431 119.431 119.504 -0.073 RESID 139 (M): C 177.988 177.988 178.194 -0.206 RESID 139 (M): CA 57.403 57.403 58.986 -1.583 RESID 139 (M): CB 31.709 31.709 32.554 -0.845 RESID 139 (M): H 7.837 7.837 7.182 0.655 RESID 140 (L): N 119.686 119.686 119.969 -0.283 RESID 140 (L): C 177.916 177.916 179.258 -1.342 RESID 140 (L): CA 56.877 56.877 58.283 -1.406 RESID 140 (L): CB 41.491 41.491 40.531 0.960 RESID 140 (L): H 7.926 7.926 8.831 -0.905 RESID 141 (S): N 114.167 114.167 115.387 -1.220 RESID 141 (S): C 176.030 176.030 177.286 -1.256 RESID 141 (S): CA 60.425 60.425 61.379 -0.954 RESID 141 (S): CB 63.956 63.956 63.064 0.892 RESID 141 (S): H 7.757 7.757 8.127 -0.370 RESID 142 (Y): N 121.679 121.679 120.755 0.924 RESID 142 (Y): C 177.659 177.659 178.636 -0.977 RESID 142 (Y): CA 59.673 59.673 58.042 1.631 RESID 142 (Y): CB 38.079 38.079 37.192 0.887 RESID 142 (Y): H 7.965 7.965 8.488 -0.523 RESID 143 (G): N 107.396 107.396 108.452 -1.056 RESID 143 (G): C 174.877 174.877 175.884 -1.007 RESID 143 (G): CA 46.343 46.343 47.343 -1.000 RESID 143 (G): H 8.177 8.177 8.649 -0.472 RESID 144 (L): N 120.477 120.477 122.739 -2.262 RESID 144 (L): C 178.504 178.504 178.884 -0.380 RESID 144 (L): CA 56.270 56.270 57.818 -1.548 RESID 144 (L): CB 41.662 41.662 41.774 -0.112 RESID 144 (L): H 8.055 8.055 7.419 0.636 RESID 145 (G): N 106.847 106.847 106.798 0.049 RESID 145 (G): C 175.375 175.375 176.381 -1.006 RESID 145 (G): CA 45.582 45.582 47.101 -1.519 RESID 145 (G): H 8.066 8.066 7.621 0.445 RESID 146 (M): N 120.376 120.376 121.351 -0.975 RESID 146 (M): C 176.663 176.663 178.599 -1.936 RESID 146 (M): CA 57.030 57.030 57.489 -0.459 RESID 146 (M): CB 30.720 30.720 31.930 -1.210 RESID 146 (M): H 8.157 8.157 8.769 -0.612 RESID 147 (A): N 123.038 123.038 121.791 1.247 RESID 147 (A): C 178.917 178.917 179.511 -0.594 RESID 147 (A): CA 54.201 54.201 55.431 -1.230 RESID 147 (A): CB 18.810 18.810 18.117 0.693 RESID 147 (A): H 8.336 8.336 8.328 0.008 RESID 148 (V): N 117.795 117.795 115.418 2.377 RESID 148 (V): C 176.891 176.891 177.956 -1.065 RESID 148 (V): CA 64.157 64.157 65.943 -1.786 RESID 148 (V): CB 31.529 31.529 31.143 0.386 RESID 148 (V): H 7.908 7.908 7.422 0.486 RESID 149 (T): N 116.069 116.069 117.154 -1.085 RESID 149 (T): C 176.054 176.054 176.521 -0.467 RESID 149 (T): CA 63.308 63.308 67.533 -4.225 RESID 149 (T): H 7.414 7.414 7.583 -0.169 RESID 150 (I): N 121.971 121.971 121.838 0.133 RESID 150 (I): C 177.715 177.715 176.331 1.384 RESID 150 (I): CA 64.319 64.319 62.924 1.395 RESID 150 (I): CB 36.628 36.628 37.458 -0.830 RESID 150 (I): H 8.772 8.772 8.533 0.239 RESID 151 (A): N 122.272 122.272 121.456 0.816 RESID 151 (A): C 180.370 180.370 179.581 0.789 RESID 151 (A): CA 55.336 55.336 55.282 0.054 RESID 151 (A): CB 18.107 18.107 17.819 0.288 RESID 151 (A): H 8.163 8.163 7.569 0.594 RESID 152 (A): N 120.648 120.648 120.398 0.250 RESID 152 (A): C 181.019 181.019 180.288 0.731 RESID 152 (A): CA 54.944 54.944 54.760 0.184 RESID 152 (A): CB 18.963 18.963 18.733 0.230 RESID 152 (A): H 7.877 7.877 7.438 0.439 RESID 153 (V): N 119.372 119.372 119.130 0.242 RESID 153 (V): C 178.197 178.197 178.514 -0.317 RESID 153 (V): CA 66.289 66.289 66.342 -0.053 RESID 153 (V): CB 30.770 30.770 31.169 -0.399 RESID 153 (V): H 8.118 8.118 7.810 0.308 RESID 154 (F): N 120.362 120.362 119.397 0.965 RESID 154 (F): C 177.733 177.733 177.890 -0.157 RESID 154 (F): CA 61.412 61.412 60.641 0.771 RESID 154 (F): CB 38.465 38.465 37.709 0.756 RESID 154 (F): H 8.508 8.508 8.875 -0.367 RESID 155 (K): N 118.894 118.894 119.542 -0.648 RESID 155 (K): C 179.940 179.940 178.570 1.370 RESID 155 (K): CA 58.969 58.969 59.001 -0.032 RESID 155 (K): CB 31.725 31.725 32.071 -0.346 RESID 155 (K): H 8.035 8.035 7.649 0.386 RESID 156 (M): N 118.853 118.853 117.116 1.737 RESID 156 (M): C 179.245 179.245 178.330 0.915 RESID 156 (M): CA 58.518 58.518 59.072 -0.554 RESID 156 (M): CB 31.912 31.912 31.924 -0.012 RESID 156 (M): H 8.014 8.014 7.830 0.184 RESID 157 (G): N 108.239 108.239 104.727 3.512 RESID 157 (G): C 174.637 174.637 175.425 -0.788 RESID 157 (G): CA 47.204 47.204 47.110 0.094 RESID 157 (G): H 8.614 8.614 7.899 0.715 RESID 158 (E): N 122.902 122.902 118.359 4.543 RESID 158 (E): C 177.851 177.851 175.959 1.892 RESID 158 (E): CA 60.203 60.203 56.597 3.606 RESID 158 (E): CB 28.870 28.870 32.370 -3.500 RESID 158 (E): H 8.550 8.550 7.704 0.846 RESID 159 (K): N 117.932 117.932 118.616 -0.684 RESID 159 (K): C 179.529 179.529 174.905 4.624 RESID 159 (K): CA 59.419 59.419 56.086 3.333 RESID 159 (K): CB 31.759 31.759 34.141 -2.382 RESID 159 (K): H 7.641 7.641 8.093 -0.452 RESID 160 (F): N 120.614 120.614 123.646 -3.032 RESID 160 (F): C 178.511 178.511 176.279 2.232 RESID 160 (F): CA 61.580 61.580 58.837 2.743 RESID 160 (F): CB 39.909 39.909 39.559 0.351 RESID 160 (F): H 8.026 8.026 8.642 -0.616 RESID 161 (V): N 119.870 119.870 118.139 1.731 RESID 161 (V): C 177.347 177.347 176.006 1.341 RESID 161 (V): CA 66.121 66.121 60.736 5.385 RESID 161 (V): CB 30.935 30.935 33.877 -2.942 RESID 161 (V): H 8.628 8.628 8.097 0.531 RESID 162 (K): N 116.237 116.237 120.899 -4.662 RESID 162 (K): C 179.197 179.197 176.191 3.006 RESID 162 (K): CA 60.037 60.037 58.741 1.296 RESID 162 (K): CB 31.333 31.333 32.383 -1.050 RESID 162 (K): H 7.843 7.843 8.400 -0.557 RESID 163 (A): N 119.197 119.197 119.805 -0.608 RESID 163 (A): C 178.635 178.635 175.714 2.921 RESID 163 (A): CA 53.681 53.681 51.974 1.707 RESID 163 (A): CB 19.586 19.586 17.750 1.836 RESID 163 (A): H 7.630 7.630 7.970 -0.340 RESID 164 (N): N 115.956 115.956 117.819 -1.863 RESID 164 (N): C 175.556 175.556 175.884 -0.328 RESID 164 (N): CA 52.267 52.267 52.168 0.099 RESID 164 (N): CB 39.148 39.148 38.968 0.180 RESID 164 (N): H 7.326 7.326 8.018 -0.692 RESID 165 (F): N 121.612 121.612 121.687 -0.075 RESID 165 (F): C 177.069 177.069 177.690 -0.621 RESID 165 (F): CA 62.921 62.921 61.130 1.792 RESID 165 (F): CB 39.427 39.427 38.891 0.536 RESID 165 (F): H 7.408 7.408 8.485 -1.077 RESID 166 (Q): N 117.147 117.147 119.490 -2.343 RESID 166 (Q): C 178.922 178.922 178.088 0.834 RESID 166 (Q): CA 59.262 59.262 59.000 0.262 RESID 166 (Q): CB 26.811 26.811 28.411 -1.600 RESID 166 (Q): H 8.605 8.605 8.678 -0.073 RESID 167 (L): N 121.946 121.946 118.146 3.800 RESID 167 (L): C 178.863 178.863 179.091 -0.228 RESID 167 (L): CA 58.039 58.039 57.328 0.711 RESID 167 (L): CB 41.130 41.130 40.573 0.557 RESID 167 (L): H 7.892 7.892 8.113 -0.221 RESID 168 (I): N 118.751 118.751 119.865 -1.114 RESID 168 (I): C 179.908 179.908 177.962 1.946 RESID 168 (I): CA 63.886 63.886 65.361 -1.475 RESID 168 (I): CB 36.170 36.170 37.646 -1.476 RESID 168 (I): H 8.065 8.065 7.285 0.780 RESID 169 (R): N 125.851 125.851 119.316 6.535 RESID 169 (R): C 177.579 177.579 178.449 -0.870 RESID 169 (R): CA 60.306 60.306 59.775 0.531 RESID 169 (R): CB 29.224 29.224 30.335 -1.111 RESID 169 (R): H 8.995 8.995 7.659 1.336 RESID 170 (K): N 119.586 119.586 118.944 0.642 RESID 170 (K): C 178.584 178.584 178.740 -0.156 RESID 170 (K): CA 60.293 60.293 59.065 1.228 RESID 170 (K): CB 32.530 32.530 31.803 0.727 RESID 170 (K): H 7.663 7.663 7.467 0.196 RESID 171 (V): N 118.348 118.348 120.448 -2.100 RESID 171 (V): C 177.478 177.478 177.718 -0.240 RESID 171 (V): CA 66.641 66.641 65.616 1.025 RESID 171 (V): CB 31.565 31.565 31.386 0.179 RESID 171 (V): H 8.515 8.515 7.713 0.802 RESID 172 (T): N 115.172 115.172 116.005 -0.833 RESID 172 (T): C 176.320 176.320 176.663 -0.343 RESID 172 (T): H 8.416 8.416 7.590 0.826 RESID 173 (G): N 108.801 108.801 108.678 0.123 RESID 173 (G): C 174.138 174.138 175.105 -0.967 RESID 173 (G): CA 47.769 47.769 46.768 1.001 RESID 173 (G): H 8.505 8.505 7.643 0.862 RESID 174 (A): N 123.573 123.573 123.855 -0.282 RESID 174 (A): C 178.782 178.782 179.226 -0.444 RESID 174 (A): CA 55.604 55.604 54.826 0.778 RESID 174 (A): CB 18.778 18.778 18.633 0.145 RESID 174 (A): H 8.038 8.038 7.463 0.575 RESID 175 (I): N 118.501 118.501 118.609 -0.108 RESID 175 (I): C 178.247 178.247 178.068 0.179 RESID 175 (I): CA 65.412 65.412 63.322 2.090 RESID 175 (I): CB 37.671 37.671 36.851 0.820 RESID 175 (I): H 7.897 7.897 7.531 0.366 RESID 176 (V): N 120.104 120.104 118.398 1.706 RESID 176 (V): C 177.945 177.945 178.459 -0.514 RESID 176 (V): CA 67.761 67.761 66.223 1.538 RESID 176 (V): CB 30.662 30.662 31.169 -0.507 RESID 176 (V): H 8.321 8.321 7.938 0.383 RESID 177 (L): N 118.561 118.561 119.566 -1.005 RESID 177 (L): C 178.563 178.563 178.494 0.069 RESID 177 (L): CA 58.094 58.094 58.041 0.054 RESID 177 (L): CB 41.061 41.061 40.997 0.064 RESID 177 (L): H 8.097 8.097 7.292 0.805 RESID 178 (L): N 120.868 120.868 119.735 1.133 RESID 178 (L): C 178.524 178.524 178.257 0.267 RESID 178 (L): CA 57.767 57.767 57.905 -0.138 RESID 178 (L): CB 40.886 40.886 41.411 -0.525 RESID 178 (L): H 8.229 8.229 7.260 0.969 RESID 179 (Y): N 119.355 119.355 118.398 0.957 RESID 179 (Y): C 180.059 180.059 177.253 2.806 RESID 179 (Y): CA 63.844 63.844 60.381 3.463 RESID 179 (Y): CB 39.508 39.508 38.009 1.499 RESID 179 (Y): H 8.759 8.759 7.775 0.984 RESID 180 (L): N 118.984 118.984 119.063 -0.079 RESID 180 (L): C 179.079 179.079 179.240 -0.161 RESID 180 (L): CA 58.879 58.879 57.511 1.368 RESID 180 (L): CB 41.899 41.899 40.593 1.306 RESID 180 (L): H 8.315 8.315 7.470 0.845 RESID 181 (A): N 121.826 121.826 122.219 -0.393 RESID 181 (A): C 180.009 180.009 179.106 0.903 RESID 181 (A): CA 55.700 55.700 55.007 0.693 RESID 181 (A): CB 17.713 17.713 18.690 -0.977 RESID 181 (A): H 8.480 8.480 8.069 0.411 RESID 182 (Y): N 118.039 118.039 117.222 0.817 RESID 182 (Y): CA 59.038 59.038 61.535 -2.497 RESID 182 (Y): H 8.856 8.856 7.893 0.963 RESID 183 (F): N 124.769 124.769 116.801 7.968 RESID 183 (F): CA 63.566 63.566 59.803 3.764 RESID 183 (F): H 9.764 9.764 7.652 2.112 N HA C CA CB H RESID 5 (F): 0.900 ----- ----- -0.323 0.273 0.345 RESID 6 (A): ----- ----- 0.532 0.638 -0.254 0.529 RESID 7 (L): -3.351 ----- 1.395 -0.031 -1.769 0.770 RESID 8 (G): 3.147 ----- 0.502 -0.329 ----- 0.268 RESID 9 (I): -0.177 ----- 1.183 2.643 -0.992 0.269 RESID 10 (L): -2.026 ----- 1.023 -0.381 -0.466 0.514 RESID 11 (S): 1.006 ----- ----- 0.827 0.168 0.617 RESID 12 (V): 0.746 ----- -0.315 -0.821 -0.733 0.382 RESID 13 (F): -4.308 ----- 1.995 -1.951 0.460 -0.230 RESID 14 (S): -0.857 ----- ----- ----- ----- -0.042 RESID 15 (P): ----- ----- 1.637 2.252 ----- ----- RESID 16 (A): -2.848 ----- 0.864 1.420 0.246 -0.389 RESID 17 (V): -6.469 ----- ----- -0.474 0.997 -1.000 RESID 18 (L): -1.266 ----- ----- 1.237 1.006 -0.110 RESID 19 (P): ----- ----- 0.921 0.977 ----- ----- RESID 20 (V): -0.987 ----- 1.882 0.240 2.002 -0.256 RESID 21 (V): 7.472 ----- ----- 7.125 ----- 0.091 RESID 24 (I): ----- ----- -0.799 ----- ----- ----- RESID 25 (F): -0.480 ----- 1.415 1.928 ----- -0.005 RESID 26 (A): -1.377 ----- ----- ----- -1.419 -0.268 RESID 27 (G): -0.052 ----- 1.330 0.540 ----- -0.606 RESID 28 (S): 1.200 ----- 2.598 0.803 -0.602 -0.237 RESID 34 (D): ----- ----- -0.426 -0.173 ----- ----- RESID 35 (A): -1.009 ----- -0.183 0.743 0.658 0.713 RESID 36 (F): -2.181 ----- -0.082 -0.066 -0.512 0.311 RESID 37 (L): 1.258 ----- 1.036 -0.030 -0.181 1.031 RESID 38 (I): 0.249 ----- -0.127 -0.449 -1.376 0.538 RESID 39 (V): 1.518 ----- 2.251 0.695 -0.709 0.564 RESID 40 (A): 3.074 ----- -0.310 0.511 -1.153 1.746 RESID 41 (G): -0.107 ----- 0.169 0.313 ----- 0.907 RESID 42 (L): 7.304 ----- -0.311 0.626 0.676 1.052 RESID 46 (M): 0.904 ----- 0.697 -1.943 ----- 0.933 RESID 47 (L): -1.913 -0.179 -0.696 0.521 0.252 0.549 RESID 48 (I): -0.351 ----- 2.649 1.421 -0.281 0.478 RESID 49 (L): 3.409 ----- 1.896 1.556 -1.272 1.297 RESID 50 (G): 3.751 ----- 3.405 2.369 ----- 1.973 RESID 51 (Y): 3.504 ----- 3.114 4.049 1.808 -0.112 RESID 52 (T): 2.797 ----- 1.494 4.501 ----- 0.887 RESID 53 (A): -6.990 ----- 2.439 3.795 -0.375 0.566 RESID 54 (S): 2.792 ----- 2.598 -3.623 ----- -0.241 RESID 55 (L): 5.205 ----- 3.332 2.158 -1.060 0.159 RESID 56 (F): -5.429 ----- 2.635 2.740 0.661 -0.366 RESID 57 (F): -2.813 ----- 0.075 0.626 2.170 0.568 RESID 58 (G): 1.216 ----- -2.414 -2.426 ----- -0.452 RESID 59 (F): 5.171 ----- 0.338 2.660 1.768 0.884 RESID 60 (F): -4.399 ----- 1.107 0.289 -0.872 1.015 RESID 61 (R): 1.197 ----- -0.551 1.016 -0.923 -0.246 RESID 62 (V): 1.511 ----- 0.505 1.304 -0.696 0.371 RESID 63 (V): -1.530 ----- -1.055 2.070 0.654 0.491 RESID 64 (A): -2.051 ----- 0.021 0.569 0.086 0.462 RESID 65 (M): -0.012 ----- -0.129 0.242 -0.405 0.555 RESID 66 (L): ----- ----- 0.447 0.272 ----- ----- RESID 67 (F): -0.169 ----- 0.080 2.455 1.444 0.583 RESID 68 (L): -1.890 ----- 0.809 1.382 -0.532 1.708 RESID 71 (F): 3.369 ----- 0.302 -0.298 ----- 0.836 RESID 72 (A): -1.555 ----- -0.157 0.795 -0.269 1.261 RESID 73 (L): -2.508 ----- 2.486 0.135 -0.248 0.806 RESID 74 (I): 6.663 ----- 0.852 1.397 0.340 0.995 RESID 75 (L): -1.946 ----- -0.223 -0.704 0.248 0.557 RESID 76 (L): -0.962 ----- -1.468 -2.467 0.098 0.092 RESID 77 (S): 2.294 ----- 0.199 -0.723 1.330 0.055 RESID 78 (D): 1.014 ----- 0.605 -0.025 1.291 0.643 RESID 79 (E): -0.198 ----- 0.853 -1.554 0.200 0.342 RESID 80 (L): -1.062 ----- 0.750 -0.419 0.151 -0.592 RESID 81 (D): 3.502 ----- 2.057 1.746 -0.649 0.309 RESID 82 (E): 5.407 ----- 0.979 1.554 -0.734 0.131 RESID 83 (K): -1.411 ----- 1.423 1.688 -0.727 0.523 RESID 84 (V): 1.154 ----- -0.009 -0.147 0.439 -0.066 RESID 85 (S): 0.334 ----- 0.917 -0.038 0.853 -0.271 RESID 86 (I): 1.173 ----- 0.888 1.804 0.773 0.472 RESID 87 (F): -0.327 ----- 0.920 -0.641 0.745 -0.221 RESID 88 (A): 0.119 ----- 0.833 0.867 1.015 0.787 RESID 89 (S): -0.311 ----- 0.647 -0.011 0.343 0.588 RESID 90 (R): 0.495 ----- 1.008 0.442 0.761 0.181 RESID 91 (M): 0.979 ----- -0.365 -2.882 0.718 0.213 RESID 92 (T): -3.781 ----- 0.163 -1.966 ----- 0.261 RESID 93 (S): 0.346 ----- -0.440 -0.007 0.316 -0.060 RESID 94 (G): 1.140 ----- 0.635 0.628 ----- 0.211 RESID 95 (L): 0.362 ----- 1.116 -0.814 -0.702 0.105 RESID 96 (S): -3.142 ----- 0.049 1.460 ----- 0.241 RESID 97 (W): -2.704 ----- -1.414 -1.415 -0.339 -0.290 RESID 98 (K): 4.248 ----- 1.279 -1.887 0.932 -0.928 RESID 99 (I): 5.047 ----- 0.778 0.317 -0.852 0.119 RESID 100 (Q): ----- ----- 1.455 1.563 ----- ----- RESID 101 (T): -7.877 ----- 1.180 -0.560 -0.015 -0.687 RESID 102 (L): 3.773 ----- 0.489 -1.608 0.071 -0.443 RESID 103 (P): ----- ----- 2.216 -0.717 -0.673 ----- RESID 104 (S): 0.132 ----- 2.559 4.027 -1.051 1.056 RESID 105 (F): -4.012 ----- 2.862 1.304 0.331 0.207 RESID 106 (F): 5.915 ----- 3.419 3.518 2.208 0.207 RESID 107 (F): -4.412 ----- 0.806 1.092 -1.892 -0.104 RESID 108 (G): -2.451 ----- -1.559 0.062 ----- -0.307 RESID 109 (M): -0.432 ----- 0.849 1.231 0.122 0.101 RESID 110 (L): 1.417 ----- 0.224 0.824 -0.229 0.443 RESID 111 (L): -3.003 ----- 1.318 -0.349 -0.764 0.619 RESID 112 (A): 0.878 ----- -0.449 0.685 0.001 1.110 RESID 113 (F): 2.923 ----- -1.336 2.948 2.142 0.969 RESID 114 (L): -2.715 ----- -1.063 -1.343 1.314 0.337 RESID 115 (W): -5.229 ----- 2.521 -2.660 ----- 1.566 RESID 116 (L): 1.624 ----- -0.220 1.743 -1.510 1.848 RESID 117 (P): ----- ----- -3.438 1.879 ----- ----- RESID 118 (A): -10.094 ----- -1.028 0.428 -0.962 -0.980 RESID 119 (I): -0.888 ----- ----- -0.114 2.893 -0.608 RESID 121 (P): ----- ----- -1.009 0.390 ----- ----- RESID 122 (F): -5.749 ----- 0.895 0.686 0.147 -1.191 RESID 123 (A): 0.074 ----- -0.316 0.077 -0.328 0.004 RESID 124 (G): -2.696 ----- -0.592 0.519 ----- 0.492 RESID 125 (I): 1.737 ----- 1.106 0.588 ----- 0.316 RESID 126 (A): 0.436 ----- 0.865 -0.134 0.283 0.418 RESID 127 (I): -0.673 ----- 0.601 -0.119 0.884 0.816 RESID 128 (S): 0.310 ----- -1.127 0.609 ----- 0.231 RESID 129 (Q): -2.119 ----- -1.011 -1.984 -0.320 0.207 RESID 130 (T): 0.709 ----- 0.032 -1.291 0.270 -0.122 RESID 131 (L): 2.157 ----- 1.642 1.913 0.899 0.779 RESID 132 (L): -2.083 ----- 2.401 0.015 -2.596 0.250 RESID 133 (S): -4.840 ----- 0.758 -0.414 1.160 -0.657 RESID 134 (E): -0.639 ----- 0.853 0.292 0.135 -0.454 RESID 135 (N): -1.952 ----- -0.511 1.198 1.024 -0.051 RESID 136 (P): ----- ----- -0.066 0.459 -0.715 ----- RESID 137 (L): -2.290 ----- 1.019 -0.871 -0.803 0.175 RESID 138 (V): 4.350 ----- 1.505 -0.903 0.415 -0.257 RESID 139 (M): -0.073 ----- -0.206 -1.583 -0.845 0.655 RESID 140 (L): -0.283 ----- -1.342 -1.406 0.960 -0.905 RESID 141 (S): -1.220 ----- -1.256 -0.954 0.892 -0.370 RESID 142 (Y): 0.924 ----- -0.977 1.631 0.887 -0.523 RESID 143 (G): -1.056 ----- -1.007 -1.000 ----- -0.472 RESID 144 (L): -2.262 ----- -0.380 -1.548 -0.112 0.636 RESID 145 (G): 0.049 ----- -1.006 -1.519 ----- 0.445 RESID 146 (M): -0.975 ----- -1.936 -0.459 -1.210 -0.612 RESID 147 (A): 1.247 ----- -0.594 -1.230 0.693 0.008 RESID 148 (V): 2.377 ----- -1.065 -1.786 0.386 0.486 RESID 149 (T): -1.085 ----- -0.467 -4.225 ----- -0.169 RESID 150 (I): 0.133 ----- 1.384 1.395 -0.830 0.239 RESID 151 (A): 0.816 ----- 0.789 0.054 0.288 0.594 RESID 152 (A): 0.250 ----- 0.731 0.184 0.230 0.439 RESID 153 (V): 0.242 ----- -0.317 -0.053 -0.399 0.308 RESID 154 (F): 0.965 ----- -0.157 0.771 0.756 -0.367 RESID 155 (K): -0.648 ----- 1.370 -0.032 -0.346 0.386 RESID 156 (M): 1.737 ----- 0.915 -0.554 -0.012 0.184 RESID 157 (G): 3.512 ----- -0.788 0.094 ----- 0.715 RESID 158 (E): 4.543 ----- 1.892 3.606 -3.500 0.846 RESID 159 (K): -0.684 ----- 4.624 3.333 -2.382 -0.452 RESID 160 (F): -3.032 ----- 2.232 2.743 0.351 -0.616 RESID 161 (V): 1.731 ----- 1.341 5.385 -2.942 0.531 RESID 162 (K): -4.662 ----- 3.006 1.296 -1.050 -0.557 RESID 163 (A): -0.608 ----- 2.921 1.707 1.836 -0.340 RESID 164 (N): -1.863 ----- -0.328 0.099 0.180 -0.692 RESID 165 (F): -0.075 ----- -0.621 1.792 0.536 -1.077 RESID 166 (Q): -2.343 ----- 0.834 0.262 -1.600 -0.073 RESID 167 (L): 3.800 ----- -0.228 0.711 0.557 -0.221 RESID 168 (I): -1.114 ----- 1.946 -1.475 -1.476 0.780 RESID 169 (R): 6.535 ----- -0.870 0.531 -1.111 1.336 RESID 170 (K): 0.642 ----- -0.156 1.228 0.727 0.196 RESID 171 (V): -2.100 ----- -0.240 1.025 0.179 0.802 RESID 172 (T): -0.833 ----- -0.343 ----- ----- 0.826 RESID 173 (G): 0.123 ----- -0.967 1.001 ----- 0.862 RESID 174 (A): -0.282 ----- -0.444 0.778 0.145 0.575 RESID 175 (I): -0.108 ----- 0.179 2.090 0.820 0.366 RESID 176 (V): 1.706 ----- -0.514 1.538 -0.507 0.383 RESID 177 (L): -1.005 ----- 0.069 0.054 0.064 0.805 RESID 178 (L): 1.133 ----- 0.267 -0.138 -0.525 0.969 RESID 179 (Y): 0.957 ----- 2.806 3.463 1.499 0.984 RESID 180 (L): -0.079 ----- -0.161 1.368 1.306 0.845 RESID 181 (A): -0.393 ----- 0.903 0.693 -0.977 0.411 RESID 182 (Y): 0.817 ----- ----- -2.497 ----- 0.963 RESID 183 (F): 7.968 ----- ----- 3.764 ----- 2.112 DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 156 Average Difference: 0.010 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 1 Average Difference: 0.179 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.403 ppm Count: 157 Average Difference: -0.539 +/- 1.299 ppm DATA CS_STAT_INFO CA RMS: 1.718 ppm Count: 163 Average Difference: -0.493 +/- 1.651 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 131 Average Difference: -0.011 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 157 Average Difference: -0.287 +/- 0.618 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 123.752 -2.219 RESID 4 (A): C 177.632 177.632 178.957 -1.325 RESID 4 (A): CA 55.117 55.117 55.281 -0.164 RESID 4 (A): CB 18.448 18.448 17.939 0.509 RESID 4 (A): H 7.977 7.977 8.407 -0.430 RESID 5 (F): N 119.988 119.988 117.898 2.090 RESID 5 (F): CA 60.759 60.759 59.948 0.811 RESID 5 (F): CB 39.221 39.221 38.409 0.812 RESID 5 (F): H 8.210 8.210 8.284 -0.074 RESID 6 (A): C 179.794 179.794 179.016 0.778 RESID 6 (A): CA 55.619 55.619 54.256 1.363 RESID 6 (A): CB 17.911 17.911 17.887 0.024 RESID 6 (A): H 8.417 8.417 7.892 0.525 RESID 7 (L): N 115.852 115.852 119.510 -3.658 RESID 7 (L): C 180.196 180.196 178.791 1.405 RESID 7 (L): CA 57.528 57.528 57.316 0.213 RESID 7 (L): CB 40.060 40.060 41.589 -1.529 RESID 7 (L): H 8.741 8.741 7.837 0.904 RESID 8 (G): N 110.199 110.199 106.957 3.242 RESID 8 (G): C 176.430 176.430 175.869 0.561 RESID 8 (G): CA 46.960 46.960 47.296 -0.336 RESID 8 (G): H 8.179 8.179 7.771 0.408 RESID 9 (I): N 122.346 122.346 122.966 -0.620 RESID 9 (I): C 178.143 178.143 177.215 0.928 RESID 9 (I): CA 65.048 65.048 63.002 2.046 RESID 9 (I): CB 36.841 36.841 37.789 -0.948 RESID 9 (I): H 7.788 7.788 7.258 0.530 RESID 10 (L): N 117.560 117.560 119.137 -1.577 RESID 10 (L): C 179.501 179.501 178.877 0.624 RESID 10 (L): CA 58.068 58.068 58.117 -0.049 RESID 10 (L): CB 40.776 40.776 41.349 -0.573 RESID 10 (L): H 8.044 8.044 7.355 0.689 RESID 11 (S): N 113.830 113.830 113.810 0.020 RESID 11 (S): CA 61.769 61.769 61.095 0.674 RESID 11 (S): CB 63.395 63.395 63.331 0.064 RESID 11 (S): H 8.140 8.140 7.503 0.637 RESID 12 (V): N 121.343 121.343 119.440 1.903 RESID 12 (V): C 176.753 176.753 177.041 -0.288 RESID 12 (V): CA 64.583 64.583 64.588 -0.005 RESID 12 (V): CB 31.067 31.067 30.869 0.198 RESID 12 (V): H 7.587 7.587 7.356 0.231 RESID 13 (F): N 115.225 115.225 119.490 -4.265 RESID 13 (F): C 177.349 177.349 176.442 0.907 RESID 13 (F): CA 58.730 58.730 60.444 -1.714 RESID 13 (F): CB 39.785 39.785 39.227 0.558 RESID 13 (F): H 7.474 7.474 7.782 -0.308 RESID 14 (S): N 116.075 116.075 115.060 1.015 RESID 14 (S): H 7.955 7.955 7.755 0.200 RESID 15 (P): C 177.590 177.590 175.920 1.670 RESID 15 (P): CA 65.464 65.464 63.658 1.806 RESID 16 (A): N 116.288 116.288 117.712 -1.424 RESID 16 (A): C 177.563 177.563 175.895 1.668 RESID 16 (A): CA 53.010 53.010 52.382 0.628 RESID 16 (A): CB 19.975 19.975 20.183 -0.208 RESID 16 (A): H 7.455 7.455 8.023 -0.568 RESID 17 (V): N 112.072 112.072 119.807 -7.735 RESID 17 (V): CA 63.117 63.117 61.676 1.441 RESID 17 (V): CB 33.209 33.209 33.536 -0.327 RESID 17 (V): H 7.525 7.525 7.860 -0.335 RESID 18 (L): N 121.205 121.205 124.486 -3.281 RESID 18 (L): CA 58.971 58.971 58.003 0.968 RESID 18 (L): CB 41.161 41.161 40.026 1.135 RESID 18 (L): H 8.191 8.191 8.617 -0.426 RESID 19 (P): C 177.697 177.697 177.191 0.506 RESID 19 (P): CA 65.181 65.181 63.952 1.230 RESID 20 (V): N 111.723 111.723 115.453 -3.730 RESID 20 (V): C 177.137 177.137 175.913 1.224 RESID 20 (V): CA 62.494 62.494 63.320 -0.826 RESID 20 (V): CB 31.677 31.677 31.510 0.167 RESID 20 (V): H 7.571 7.571 7.996 -0.425 RESID 21 (V): N 121.705 121.705 115.730 5.975 RESID 21 (V): CA 68.305 68.305 63.716 4.589 RESID 21 (V): H 7.732 7.732 7.897 -0.165 RESID 24 (I): C 174.359 174.359 176.966 -2.607 RESID 25 (F): N 120.132 120.132 126.764 -6.632 RESID 25 (F): C 175.945 175.945 174.529 1.416 RESID 25 (F): CA 60.544 60.544 56.265 4.279 RESID 25 (F): H 8.082 8.082 8.986 -0.904 RESID 26 (A): N 121.341 121.341 121.710 -0.369 RESID 26 (A): CB 19.784 19.784 21.000 -1.216 RESID 26 (A): H 7.539 7.539 7.794 -0.255 RESID 27 (G): N 107.530 107.530 106.556 0.974 RESID 27 (G): C 174.252 174.252 174.110 0.142 RESID 27 (G): CA 45.474 45.474 45.024 0.450 RESID 27 (G): H 7.997 7.997 8.612 -0.615 RESID 28 (S): N 116.299 116.299 116.372 -0.073 RESID 28 (S): C 175.759 175.759 174.909 0.850 RESID 28 (S): CA 58.526 58.526 58.401 0.125 RESID 28 (S): CB 64.373 64.373 62.874 1.499 RESID 28 (S): H 8.115 8.115 8.410 -0.295 RESID 34 (D): C 177.621 177.621 178.100 -0.479 RESID 34 (D): CA 57.082 57.082 57.475 -0.393 RESID 35 (A): N 120.662 120.662 121.509 -0.847 RESID 35 (A): C 179.168 179.168 179.606 -0.438 RESID 35 (A): CA 55.459 55.459 54.888 0.571 RESID 35 (A): CB 18.819 18.819 18.337 0.482 RESID 35 (A): H 8.090 8.090 7.400 0.690 RESID 36 (F): N 117.638 117.638 118.875 -1.237 RESID 36 (F): C 177.057 177.057 177.062 -0.005 RESID 36 (F): CA 61.472 61.472 61.025 0.447 RESID 36 (F): CB 38.860 38.860 38.977 -0.117 RESID 36 (F): H 8.227 8.227 7.751 0.476 RESID 37 (L): N 119.312 119.312 118.486 0.826 RESID 37 (L): C 179.798 179.798 178.733 1.065 RESID 37 (L): CA 58.181 58.181 57.199 0.982 RESID 37 (L): CB 40.835 40.835 41.473 -0.638 RESID 37 (L): H 8.588 8.588 7.426 1.162 RESID 38 (I): N 119.057 119.057 118.928 0.129 RESID 38 (I): C 177.597 177.597 177.200 0.397 RESID 38 (I): CA 64.827 64.827 64.001 0.826 RESID 38 (I): CB 36.321 36.321 37.889 -1.568 RESID 38 (I): H 7.932 7.932 7.498 0.434 RESID 39 (V): N 118.758 118.758 117.560 1.198 RESID 39 (V): C 179.533 179.533 177.259 2.274 RESID 39 (V): CA 66.687 66.687 66.384 0.303 RESID 39 (V): CB 30.598 30.598 31.279 -0.681 RESID 39 (V): H 7.922 7.922 7.324 0.598 RESID 40 (A): N 125.385 125.385 122.205 3.180 RESID 40 (A): C 179.200 179.200 179.570 -0.370 RESID 40 (A): CA 55.283 55.283 54.850 0.433 RESID 40 (A): CB 17.197 17.197 17.977 -0.780 RESID 40 (A): H 9.091 9.091 7.301 1.790 RESID 41 (G): N 106.978 106.978 106.351 0.627 RESID 41 (G): C 176.171 176.171 175.713 0.458 RESID 41 (G): CA 47.322 47.322 47.112 0.210 RESID 41 (G): H 8.565 8.565 7.825 0.740 RESID 42 (L): N 126.914 126.914 119.193 7.721 RESID 42 (L): C 178.119 178.119 178.817 -0.698 RESID 42 (L): CA 58.523 58.523 57.356 1.167 RESID 42 (L): CB 42.125 42.125 41.293 0.832 RESID 42 (L): H 8.573 8.573 7.422 1.151 RESID 46 (M): N 121.710 121.710 120.860 0.850 RESID 46 (M): C 179.540 179.540 178.775 0.765 RESID 46 (M): CA 55.968 55.968 57.664 -1.696 RESID 46 (M): H 8.589 8.589 7.826 0.763 RESID 47 (L): N 117.448 117.448 120.161 -2.713 RESID 47 (L): HA 3.992 3.992 4.079 -0.087 RESID 47 (L): C 179.082 179.082 178.612 0.470 RESID 47 (L): CA 58.157 58.157 57.889 0.268 RESID 47 (L): CB 41.858 41.858 41.031 0.827 RESID 47 (L): H 8.769 8.769 8.091 0.678 RESID 48 (I): N 117.500 117.500 116.913 0.587 RESID 48 (I): C 180.298 180.298 178.505 1.793 RESID 48 (I): CA 65.627 65.627 64.004 1.623 RESID 48 (I): CB 37.839 37.839 36.880 0.959 RESID 48 (I): H 8.093 8.093 7.440 0.653 RESID 49 (L): N 123.708 123.708 120.984 2.724 RESID 49 (L): C 179.721 179.721 178.506 1.215 RESID 49 (L): CA 58.788 58.788 57.082 1.706 RESID 49 (L): CB 40.761 40.761 41.187 -0.426 RESID 49 (L): H 8.833 8.833 7.770 1.063 RESID 50 (G): N 109.284 109.284 104.639 4.645 RESID 50 (G): C 176.937 176.937 174.174 2.763 RESID 50 (G): CA 47.821 47.821 47.464 0.357 RESID 50 (G): H 9.658 9.658 8.718 0.940 RESID 51 (Y): N 125.640 125.640 113.098 12.542 RESID 51 (Y): C 177.102 177.102 173.377 3.725 RESID 51 (Y): CA 61.948 61.948 55.134 6.814 RESID 51 (Y): CB 38.871 38.871 39.422 -0.551 RESID 51 (Y): H 8.795 8.795 7.239 1.556 RESID 52 (T): N 116.273 116.273 113.783 2.490 RESID 52 (T): C 176.969 176.969 174.166 2.803 RESID 52 (T): CA 67.972 67.972 62.407 5.565 RESID 52 (T): H 8.456 8.456 8.239 0.217 RESID 53 (A): N 122.122 122.122 130.448 -8.326 RESID 53 (A): C 179.907 179.907 177.732 2.175 RESID 53 (A): CA 55.722 55.722 51.064 4.658 RESID 53 (A): CB 18.786 18.786 20.551 -1.765 RESID 53 (A): H 9.058 9.058 8.148 0.910 RESID 54 (S): N 115.434 115.434 119.935 -4.501 RESID 54 (S): C 176.433 176.433 173.983 2.450 RESID 54 (S): CA 55.828 55.828 57.427 -1.599 RESID 54 (S): H 8.040 8.040 9.186 -1.146 RESID 55 (L): N 123.045 123.045 125.596 -2.551 RESID 55 (L): C 178.789 178.789 174.223 4.566 RESID 55 (L): CA 57.633 57.633 55.403 2.230 RESID 55 (L): CB 41.293 41.293 41.221 0.072 RESID 55 (L): H 8.255 8.255 8.380 -0.125 RESID 56 (F): N 114.426 114.426 121.625 -7.199 RESID 56 (F): C 177.507 177.507 174.729 2.778 RESID 56 (F): CA 61.068 61.068 57.139 3.929 RESID 56 (F): CB 40.107 40.107 40.006 0.101 RESID 56 (F): H 7.590 7.590 7.887 -0.297 RESID 57 (F): N 114.701 114.701 116.674 -1.973 RESID 57 (F): C 176.203 176.203 177.097 -0.894 RESID 57 (F): CA 58.503 58.503 57.344 1.159 RESID 57 (F): CB 41.114 41.114 36.393 4.721 RESID 57 (F): H 8.514 8.514 7.480 1.034 RESID 58 (G): N 111.041 111.041 109.854 1.187 RESID 58 (G): C 174.240 174.240 176.107 -1.867 RESID 58 (G): CA 44.827 44.827 46.564 -1.737 RESID 58 (G): H 7.998 7.998 8.689 -0.691 RESID 59 (F): N 127.950 127.950 121.280 6.670 RESID 59 (F): C 176.612 176.612 177.151 -0.539 RESID 59 (F): CA 61.598 61.598 59.372 2.226 RESID 59 (F): CB 40.870 40.870 38.584 2.286 RESID 59 (F): H 9.105 9.105 8.021 1.084 RESID 60 (F): N 114.868 114.868 120.104 -5.236 RESID 60 (F): C 177.989 177.989 176.902 1.087 RESID 60 (F): CA 61.517 61.517 61.758 -0.242 RESID 60 (F): CB 38.248 38.248 39.302 -1.054 RESID 60 (F): H 8.796 8.796 8.405 0.391 RESID 61 (R): N 118.812 118.812 119.059 -0.247 RESID 61 (R): C 177.813 177.813 178.454 -0.641 RESID 61 (R): CA 60.497 60.497 59.358 1.139 RESID 61 (R): CB 28.915 28.915 29.414 -0.499 RESID 61 (R): H 7.600 7.600 7.706 -0.106 RESID 62 (V): N 119.157 119.157 120.094 -0.937 RESID 62 (V): C 177.670 177.670 178.067 -0.397 RESID 62 (V): CA 66.749 66.749 65.804 0.945 RESID 62 (V): CB 30.306 30.306 31.907 -1.601 RESID 62 (V): H 7.679 7.679 7.534 0.145 RESID 63 (V): N 117.999 117.999 118.845 -0.846 RESID 63 (V): C 177.639 177.639 178.599 -0.960 RESID 63 (V): CA 66.836 66.836 65.140 1.696 RESID 63 (V): CB 30.496 30.496 30.506 -0.010 RESID 63 (V): H 7.429 7.429 7.941 -0.512 RESID 64 (A): N 120.451 120.451 122.810 -2.359 RESID 64 (A): C 179.134 179.134 179.473 -0.339 RESID 64 (A): CA 55.618 55.618 54.847 0.771 RESID 64 (A): CB 17.950 17.950 17.506 0.444 RESID 64 (A): H 8.169 8.169 7.913 0.256 RESID 65 (M): N 116.532 116.532 117.715 -1.183 RESID 65 (M): C 177.961 177.961 178.488 -0.527 RESID 65 (M): CA 58.161 58.161 58.876 -0.715 RESID 65 (M): CB 31.208 31.208 32.691 -1.483 RESID 65 (M): H 7.857 7.857 7.529 0.328 RESID 66 (L): C 179.022 179.022 179.300 -0.278 RESID 66 (L): CA 58.412 58.412 57.546 0.866 RESID 67 (F): N 116.877 116.877 120.090 -3.213 RESID 67 (F): C 177.908 177.908 176.986 0.922 RESID 67 (F): CA 62.402 62.402 61.005 1.397 RESID 67 (F): CB 39.203 39.203 38.881 0.322 RESID 67 (F): H 7.923 7.923 7.513 0.410 RESID 68 (L): N 118.860 118.860 119.414 -0.554 RESID 68 (L): C 179.032 179.032 178.308 0.724 RESID 68 (L): CA 58.397 58.397 57.566 0.831 RESID 68 (L): CB 40.803 40.803 41.848 -1.045 RESID 68 (L): H 8.167 8.167 7.618 0.549 RESID 71 (F): N 120.700 120.700 118.549 2.151 RESID 71 (F): C 177.670 177.670 177.583 0.087 RESID 71 (F): CA 60.528 60.528 61.186 -0.658 RESID 71 (F): H 7.847 7.847 7.436 0.411 RESID 72 (A): N 120.506 120.506 122.721 -2.215 RESID 72 (A): C 178.944 178.944 179.175 -0.231 RESID 72 (A): CA 55.461 55.461 54.816 0.645 RESID 72 (A): CB 17.829 17.829 18.241 -0.412 RESID 72 (A): H 8.533 8.533 8.306 0.227 RESID 73 (L): N 115.071 115.071 119.441 -4.370 RESID 73 (L): C 180.831 180.831 178.168 2.663 RESID 73 (L): CA 58.091 58.091 57.681 0.410 RESID 73 (L): CB 41.082 41.082 41.886 -0.804 RESID 73 (L): H 8.458 8.458 8.346 0.112 RESID 74 (I): N 121.365 121.365 118.974 2.391 RESID 74 (I): C 178.287 178.287 177.213 1.074 RESID 74 (I): CA 65.335 65.335 64.417 0.918 RESID 74 (I): CB 37.453 37.453 37.672 -0.219 RESID 74 (I): H 8.220 8.220 7.291 0.929 RESID 75 (L): N 119.200 119.200 120.690 -1.490 RESID 75 (L): C 177.548 177.548 177.687 -0.139 RESID 75 (L): CA 56.938 56.938 57.541 -0.603 RESID 75 (L): CB 41.541 41.541 41.384 0.157 RESID 75 (L): H 7.866 7.866 7.391 0.475 RESID 76 (L): N 116.338 116.338 116.865 -0.527 RESID 76 (L): C 176.889 176.889 178.674 -1.785 RESID 76 (L): CA 54.807 54.807 57.098 -2.291 RESID 76 (L): CB 41.830 41.830 41.778 0.052 RESID 76 (L): H 7.432 7.432 7.456 -0.024 RESID 77 (S): N 114.630 114.630 112.922 1.708 RESID 77 (S): C 174.752 174.752 175.349 -0.597 RESID 77 (S): CA 58.967 58.967 60.157 -1.190 RESID 77 (S): CB 64.686 64.686 63.542 1.144 RESID 77 (S): H 7.423 7.423 7.883 -0.460 RESID 78 (D): N 123.054 123.054 121.575 1.479 RESID 78 (D): C 176.716 176.716 175.619 1.097 RESID 78 (D): CA 54.848 54.848 55.125 -0.277 RESID 78 (D): CB 40.423 40.423 41.646 -1.223 RESID 78 (D): H 8.294 8.294 7.652 0.642 RESID 79 (E): N 119.104 119.104 120.359 -1.255 RESID 79 (E): C 176.391 176.391 176.209 0.182 RESID 79 (E): CA 56.258 56.258 56.239 0.019 RESID 79 (E): CB 29.656 29.656 30.509 -0.853 RESID 79 (E): H 8.384 8.384 8.449 -0.065 RESID 80 (L): N 121.254 121.254 124.575 -3.321 RESID 80 (L): C 177.164 177.164 176.500 0.664 RESID 80 (L): CA 54.670 54.670 55.344 -0.674 RESID 80 (L): CB 42.633 42.633 41.681 0.952 RESID 80 (L): H 7.637 7.637 8.469 -0.832 RESID 81 (D): N 123.410 123.410 126.198 -2.788 RESID 81 (D): C 177.552 177.552 176.605 0.947 RESID 81 (D): CA 55.110 55.110 53.833 1.277 RESID 81 (D): CB 42.693 42.693 40.188 2.505 RESID 81 (D): H 8.403 8.403 8.430 -0.027 RESID 82 (E): N 125.047 125.047 123.641 1.406 RESID 82 (E): C 178.198 178.198 177.615 0.583 RESID 82 (E): CA 59.221 59.221 59.633 -0.412 RESID 82 (E): CB 29.176 29.176 29.163 0.013 RESID 82 (E): H 8.744 8.744 7.902 0.842 RESID 83 (K): N 118.476 118.476 119.984 -1.508 RESID 83 (K): C 179.356 179.356 179.024 0.332 RESID 83 (K): CA 59.170 59.170 58.608 0.562 RESID 83 (K): CB 31.509 31.509 31.997 -0.488 RESID 83 (K): H 8.607 8.607 8.436 0.171 RESID 84 (V): N 118.407 118.407 119.603 -1.196 RESID 84 (V): C 177.653 177.653 177.552 0.101 RESID 84 (V): CA 65.416 65.416 65.932 -0.516 RESID 84 (V): CB 31.313 31.313 31.785 -0.472 RESID 84 (V): H 7.870 7.870 8.266 -0.396 RESID 85 (S): N 116.146 116.146 116.593 -0.447 RESID 85 (S): C 177.496 177.496 176.978 0.518 RESID 85 (S): CA 61.764 61.764 62.078 -0.314 RESID 85 (S): CB 63.654 63.654 63.114 0.540 RESID 85 (S): H 8.083 8.083 8.354 -0.271 RESID 86 (I): N 122.570 122.570 121.909 0.661 RESID 86 (I): C 178.698 178.698 177.158 1.540 RESID 86 (I): CA 64.526 64.526 63.692 0.834 RESID 86 (I): CB 37.393 37.393 37.786 -0.393 RESID 86 (I): H 8.102 8.102 7.314 0.788 RESID 87 (F): N 121.340 121.340 121.690 -0.350 RESID 87 (F): C 177.671 177.671 177.327 0.344 RESID 87 (F): CA 61.098 61.098 61.771 -0.673 RESID 87 (F): CB 39.151 39.151 38.872 0.279 RESID 87 (F): H 7.719 7.719 8.365 -0.646 RESID 88 (A): N 120.921 120.921 120.949 -0.028 RESID 88 (A): C 180.030 180.030 179.378 0.652 RESID 88 (A): CA 55.147 55.147 54.857 0.290 RESID 88 (A): CB 19.053 19.053 18.094 0.959 RESID 88 (A): H 8.679 8.679 8.071 0.608 RESID 89 (S): N 114.285 114.285 115.157 -0.872 RESID 89 (S): C 177.040 177.040 176.317 0.723 RESID 89 (S): CA 61.314 61.314 61.399 -0.085 RESID 89 (S): CB 63.371 63.371 62.309 1.062 RESID 89 (S): H 8.242 8.242 7.642 0.600 RESID 90 (R): N 121.829 121.829 121.733 0.096 RESID 90 (R): C 179.247 179.247 177.840 1.407 RESID 90 (R): CA 58.444 58.444 58.388 0.056 RESID 90 (R): CB 29.532 29.532 28.986 0.546 RESID 90 (R): H 7.907 7.907 7.356 0.551 RESID 91 (M): N 117.124 117.124 116.437 0.687 RESID 91 (M): C 177.504 177.504 178.058 -0.554 RESID 91 (M): CA 57.152 57.152 59.547 -2.395 RESID 91 (M): CB 32.510 32.510 31.712 0.798 RESID 91 (M): H 7.930 7.930 7.541 0.389 RESID 92 (T): N 108.478 108.478 114.100 -5.622 RESID 92 (T): C 176.367 176.367 175.988 0.379 RESID 92 (T): CA 63.564 63.564 65.591 -2.027 RESID 92 (T): H 7.847 7.847 7.604 0.243 RESID 93 (S): N 117.950 117.950 115.305 2.645 RESID 93 (S): C 176.552 176.552 176.091 0.461 RESID 93 (S): CA 60.821 60.821 60.800 0.021 RESID 93 (S): CB 63.311 63.311 63.407 -0.096 RESID 93 (S): H 7.732 7.732 7.386 0.346 RESID 94 (G): N 111.265 111.265 108.800 2.465 RESID 94 (G): C 175.198 175.198 174.611 0.587 RESID 94 (G): CA 46.021 46.021 44.981 1.040 RESID 94 (G): H 8.419 8.419 7.823 0.596 RESID 95 (L): N 121.019 121.019 121.566 -0.547 RESID 95 (L): C 177.810 177.810 176.708 1.102 RESID 95 (L): CA 56.012 56.012 55.781 0.231 RESID 95 (L): CB 42.122 42.122 42.429 -0.307 RESID 95 (L): H 7.849 7.849 7.663 0.186 RESID 96 (S): N 115.465 115.465 115.507 -0.042 RESID 96 (S): C 175.543 175.543 174.287 1.256 RESID 96 (S): CA 60.151 60.151 57.264 2.887 RESID 96 (S): H 8.349 8.349 8.149 0.200 RESID 97 (W): N 121.711 121.711 120.187 1.524 RESID 97 (W): C 176.973 176.973 177.994 -1.021 RESID 97 (W): CA 58.250 58.250 59.825 -1.575 RESID 97 (W): CB 28.899 28.899 28.102 0.797 RESID 97 (W): H 7.723 7.723 8.160 -0.437 RESID 98 (K): N 119.868 119.868 115.153 4.715 RESID 98 (K): C 178.021 178.021 177.219 0.802 RESID 98 (K): CA 56.340 56.340 58.652 -2.312 RESID 98 (K): CB 31.933 31.933 30.784 1.149 RESID 98 (K): H 7.855 7.855 8.617 -0.762 RESID 99 (I): N 120.044 120.044 116.519 3.525 RESID 99 (I): C 176.769 176.769 177.330 -0.561 RESID 99 (I): CA 62.758 62.758 63.341 -0.583 RESID 99 (I): CB 37.809 37.809 37.931 -0.122 RESID 99 (I): H 8.069 8.069 8.380 -0.311 RESID 100 (Q): C 176.315 176.315 176.941 -0.626 RESID 100 (Q): CA 57.486 57.486 57.931 -0.445 RESID 101 (T): N 109.873 109.873 112.765 -2.892 RESID 101 (T): C 174.664 174.664 173.944 0.720 RESID 101 (T): CA 61.709 61.709 63.752 -2.043 RESID 101 (T): CB 69.290 69.290 68.526 0.764 RESID 101 (T): H 7.508 7.508 8.036 -0.528 RESID 102 (L): N 124.434 124.434 120.023 4.411 RESID 102 (L): C 174.681 174.681 174.882 -0.201 RESID 102 (L): CA 53.063 53.063 54.763 -1.700 RESID 102 (L): CB 41.139 41.139 41.243 -0.104 RESID 102 (L): H 7.569 7.569 8.114 -0.545 RESID 103 (P): C 178.076 178.076 176.220 1.856 RESID 103 (P): CA 62.570 62.570 63.698 -1.128 RESID 103 (P): CB 31.534 31.534 31.985 -0.451 RESID 104 (S): N 119.929 119.929 112.117 7.812 RESID 104 (S): C 176.432 176.432 174.461 1.971 RESID 104 (S): CA 61.976 61.976 59.226 2.750 RESID 104 (S): CB 63.611 63.611 63.331 0.280 RESID 104 (S): H 8.784 8.784 8.494 0.290 RESID 105 (F): N 119.519 119.519 125.786 -6.267 RESID 105 (F): C 176.852 176.852 174.030 2.822 RESID 105 (F): CA 60.162 60.162 59.991 0.171 RESID 105 (F): CB 38.455 38.455 39.015 -0.560 RESID 105 (F): H 8.620 8.620 8.811 -0.191 RESID 106 (F): N 118.809 118.809 114.246 4.563 RESID 106 (F): C 176.741 176.741 174.937 1.804 RESID 106 (F): CA 61.421 61.421 58.111 3.311 RESID 106 (F): CB 38.788 38.788 37.223 1.565 RESID 106 (F): H 7.519 7.519 7.924 -0.405 RESID 107 (F): N 117.382 117.382 124.961 -7.579 RESID 107 (F): C 177.771 177.771 175.748 2.023 RESID 107 (F): CA 61.099 61.099 60.813 0.285 RESID 107 (F): CB 38.677 38.677 39.459 -0.782 RESID 107 (F): H 7.903 7.903 8.170 -0.267 RESID 108 (G): N 105.340 105.340 106.776 -1.436 RESID 108 (G): C 174.574 174.574 175.760 -1.186 RESID 108 (G): CA 47.508 47.508 47.428 0.080 RESID 108 (G): H 8.351 8.351 8.521 -0.170 RESID 109 (M): N 119.831 119.831 118.987 0.844 RESID 109 (M): C 177.522 177.522 177.581 -0.059 RESID 109 (M): CA 58.658 58.658 57.616 1.042 RESID 109 (M): CB 32.106 32.106 32.129 -0.023 RESID 109 (M): H 7.919 7.919 7.861 0.058 RESID 110 (L): N 119.908 119.908 119.143 0.765 RESID 110 (L): C 178.170 178.170 177.872 0.298 RESID 110 (L): CA 57.941 57.941 57.566 0.375 RESID 110 (L): CB 41.055 41.055 41.409 -0.354 RESID 110 (L): H 7.744 7.744 7.495 0.249 RESID 111 (L): N 116.594 116.594 118.976 -2.382 RESID 111 (L): C 178.960 178.960 177.469 1.491 RESID 111 (L): CA 57.366 57.366 57.440 -0.074 RESID 111 (L): CB 40.259 40.259 41.057 -0.798 RESID 111 (L): H 7.732 7.732 7.004 0.728 RESID 112 (A): N 121.020 121.020 120.340 0.680 RESID 112 (A): C 178.700 178.700 179.723 -1.023 RESID 112 (A): CA 55.432 55.432 54.787 0.645 RESID 112 (A): CB 18.214 18.214 17.811 0.403 RESID 112 (A): H 8.121 8.121 7.189 0.932 RESID 113 (F): N 118.369 118.369 115.846 2.523 RESID 113 (F): C 176.091 176.091 177.937 -1.846 RESID 113 (F): CA 61.388 61.388 58.429 2.959 RESID 113 (F): CB 39.688 39.688 37.777 1.911 RESID 113 (F): H 8.237 8.237 6.989 1.248 RESID 114 (L): N 114.214 114.214 119.934 -5.720 RESID 114 (L): C 177.038 177.038 178.436 -1.398 RESID 114 (L): CA 56.358 56.358 57.094 -0.736 RESID 114 (L): CB 42.716 42.716 42.123 0.593 RESID 114 (L): H 7.576 7.576 7.638 -0.062 RESID 115 (W): N 112.667 112.667 118.726 -6.059 RESID 115 (W): C 180.163 180.163 177.530 2.633 RESID 115 (W): CA 55.930 55.930 58.864 -2.934 RESID 115 (W): H 8.542 8.542 7.798 0.744 RESID 116 (L): N 122.144 122.144 120.987 1.157 RESID 116 (L): C 175.953 175.953 175.874 0.079 RESID 116 (L): CA 59.924 59.924 58.619 1.305 RESID 116 (L): CB 39.097 39.097 40.408 -1.311 RESID 116 (L): H 8.996 8.996 7.826 1.170 RESID 117 (P): C 174.220 174.220 177.677 -3.457 RESID 117 (P): CA 66.300 66.300 64.443 1.857 RESID 118 (A): N 110.603 110.603 120.595 -9.992 RESID 118 (A): C 177.162 177.162 178.516 -1.354 RESID 118 (A): CA 52.670 52.670 52.367 0.303 RESID 118 (A): CB 18.853 18.853 19.627 -0.773 RESID 118 (A): H 6.633 6.633 7.546 -0.913 RESID 119 (I): N 113.492 113.492 115.668 -2.176 RESID 119 (I): CA 63.703 63.703 64.007 -0.304 RESID 119 (I): CB 39.605 39.605 37.229 2.376 RESID 119 (I): H 7.693 7.693 8.456 -0.763 RESID 121 (P): C 178.089 178.089 179.151 -1.062 RESID 121 (P): CA 66.004 66.004 65.796 0.208 RESID 122 (F): N 113.797 113.797 119.293 -5.496 RESID 122 (F): C 177.713 177.713 177.380 0.333 RESID 122 (F): CA 61.566 61.566 60.744 0.822 RESID 122 (F): CB 38.983 38.983 38.912 0.071 RESID 122 (F): H 6.846 6.846 8.170 -1.324 RESID 123 (A): N 121.512 121.512 120.857 0.655 RESID 123 (A): C 179.318 179.318 179.724 -0.406 RESID 123 (A): CA 54.975 54.975 55.153 -0.178 RESID 123 (A): CB 17.881 17.881 18.029 -0.148 RESID 123 (A): H 8.411 8.411 8.591 -0.180 RESID 124 (G): N 104.093 104.093 107.075 -2.982 RESID 124 (G): C 175.410 175.410 176.048 -0.638 RESID 124 (G): CA 47.370 47.370 46.684 0.686 RESID 124 (G): H 8.455 8.455 7.701 0.754 RESID 125 (I): N 121.895 121.895 122.668 -0.773 RESID 125 (I): C 178.329 178.329 176.936 1.393 RESID 125 (I): CA 64.412 64.412 63.824 0.588 RESID 125 (I): H 7.954 7.954 8.078 -0.124 RESID 126 (A): N 122.768 122.768 121.647 1.121 RESID 126 (A): C 180.341 180.341 179.207 1.134 RESID 126 (A): CA 55.266 55.266 55.286 -0.020 RESID 126 (A): CB 18.226 18.226 17.835 0.391 RESID 126 (A): H 8.142 8.142 7.267 0.875 RESID 127 (I): N 116.752 116.752 114.828 1.924 RESID 127 (I): C 177.993 177.993 177.590 0.403 RESID 127 (I): CA 63.877 63.877 64.138 -0.261 RESID 127 (I): CB 37.657 37.657 37.308 0.349 RESID 127 (I): H 8.335 8.335 7.290 1.045 RESID 128 (S): N 116.351 116.351 115.727 0.624 RESID 128 (S): C 175.796 175.796 176.434 -0.638 RESID 128 (S): CA 61.818 61.818 60.910 0.908 RESID 128 (S): H 7.939 7.939 7.549 0.390 RESID 129 (Q): N 118.082 118.082 120.580 -2.498 RESID 129 (Q): C 177.419 177.419 178.010 -0.591 RESID 129 (Q): CA 57.106 57.106 58.203 -1.097 RESID 129 (Q): CB 28.631 28.631 28.747 -0.116 RESID 129 (Q): H 7.943 7.943 7.766 0.177 RESID 130 (T): N 113.484 113.484 114.402 -0.918 RESID 130 (T): C 175.627 175.627 174.640 0.987 RESID 130 (T): CA 63.758 63.758 65.798 -2.040 RESID 130 (T): CB 69.182 69.182 69.102 0.080 RESID 130 (T): H 7.686 7.686 7.548 0.138 RESID 131 (L): N 121.347 121.347 122.158 -0.811 RESID 131 (L): C 177.522 177.522 176.044 1.478 RESID 131 (L): CA 56.307 56.307 54.718 1.589 RESID 131 (L): CB 41.711 41.711 40.487 1.224 RESID 131 (L): H 8.071 8.071 7.556 0.515 RESID 132 (L): N 118.162 118.162 124.428 -6.266 RESID 132 (L): C 177.461 177.461 174.947 2.514 RESID 132 (L): CA 55.264 55.264 55.391 -0.127 RESID 132 (L): CB 41.613 41.613 42.235 -0.622 RESID 132 (L): H 7.810 7.810 7.992 -0.182 RESID 133 (S): N 114.244 114.244 115.175 -0.931 RESID 133 (S): C 174.363 174.363 172.395 1.968 RESID 133 (S): CA 59.019 59.019 58.986 0.033 RESID 133 (S): CB 64.634 64.634 63.221 1.413 RESID 133 (S): H 7.829 7.829 8.415 -0.586 RESID 134 (E): N 120.151 120.151 120.816 -0.665 RESID 134 (E): C 175.935 175.935 173.626 2.309 RESID 134 (E): CA 56.301 56.301 55.746 0.555 RESID 134 (E): CB 30.129 30.129 32.257 -2.128 RESID 134 (E): H 8.054 8.054 8.294 -0.240 RESID 135 (N): N 118.890 118.890 120.493 -1.603 RESID 135 (N): C 174.272 174.272 173.859 0.413 RESID 135 (N): CA 51.390 51.390 51.189 0.201 RESID 135 (N): CB 39.129 39.129 40.602 -1.473 RESID 135 (N): H 8.305 8.305 8.455 -0.150 RESID 136 (P): C 177.960 177.960 178.470 -0.510 RESID 136 (P): CA 64.530 64.530 66.092 -1.562 RESID 136 (P): CB 31.809 31.809 31.837 -0.028 RESID 137 (L): N 117.735 117.735 115.281 2.454 RESID 137 (L): C 179.217 179.217 178.968 0.249 RESID 137 (L): CA 57.039 57.039 58.100 -1.061 RESID 137 (L): CB 40.799 40.799 40.665 0.134 RESID 137 (L): H 8.248 8.248 8.086 0.162 RESID 138 (V): N 119.589 119.589 116.461 3.128 RESID 138 (V): C 177.894 177.894 178.094 -0.200 RESID 138 (V): CA 64.727 64.727 65.124 -0.397 RESID 138 (V): CB 31.347 31.347 31.938 -0.591 RESID 138 (V): H 7.483 7.483 7.842 -0.359 RESID 139 (M): N 119.431 119.431 120.314 -0.883 RESID 139 (M): C 177.988 177.988 179.091 -1.103 RESID 139 (M): CA 57.403 57.403 59.276 -1.873 RESID 139 (M): CB 31.709 31.709 32.630 -0.921 RESID 139 (M): H 7.837 7.837 8.073 -0.236 RESID 140 (L): N 119.686 119.686 120.727 -1.041 RESID 140 (L): C 177.916 177.916 178.431 -0.515 RESID 140 (L): CA 56.877 56.877 58.471 -1.594 RESID 140 (L): CB 41.491 41.491 41.653 -0.162 RESID 140 (L): H 7.926 7.926 8.612 -0.686 RESID 141 (S): N 114.167 114.167 115.750 -1.583 RESID 141 (S): C 176.030 176.030 177.029 -0.999 RESID 141 (S): CA 60.425 60.425 61.841 -1.416 RESID 141 (S): CB 63.956 63.956 62.964 0.992 RESID 141 (S): H 7.757 7.757 8.319 -0.562 RESID 142 (Y): N 121.679 121.679 123.582 -1.903 RESID 142 (Y): C 177.659 177.659 178.353 -0.694 RESID 142 (Y): CA 59.673 59.673 61.470 -1.797 RESID 142 (Y): CB 38.079 38.079 38.200 -0.121 RESID 142 (Y): H 7.965 7.965 8.698 -0.733 RESID 143 (G): N 107.396 107.396 107.621 -0.225 RESID 143 (G): C 174.877 174.877 175.821 -0.944 RESID 143 (G): CA 46.343 46.343 47.318 -0.975 RESID 143 (G): H 8.177 8.177 8.962 -0.785 RESID 144 (L): N 120.477 120.477 123.111 -2.634 RESID 144 (L): C 178.504 178.504 178.484 0.020 RESID 144 (L): CA 56.270 56.270 57.724 -1.454 RESID 144 (L): CB 41.662 41.662 41.967 -0.305 RESID 144 (L): H 8.055 8.055 7.495 0.560 RESID 145 (G): N 106.847 106.847 106.398 0.449 RESID 145 (G): C 175.375 175.375 176.215 -0.840 RESID 145 (G): CA 45.582 45.582 47.083 -1.501 RESID 145 (G): H 8.066 8.066 7.683 0.383 RESID 146 (M): N 120.376 120.376 121.910 -1.534 RESID 146 (M): C 176.663 176.663 178.194 -1.531 RESID 146 (M): CA 57.030 57.030 57.782 -0.752 RESID 146 (M): CB 30.720 30.720 32.298 -1.578 RESID 146 (M): H 8.157 8.157 8.699 -0.542 RESID 147 (A): N 123.038 123.038 121.861 1.177 RESID 147 (A): C 178.917 178.917 179.642 -0.725 RESID 147 (A): CA 54.201 54.201 55.280 -1.079 RESID 147 (A): CB 18.810 18.810 18.212 0.598 RESID 147 (A): H 8.336 8.336 8.472 -0.136 RESID 148 (V): N 117.795 117.795 117.691 0.104 RESID 148 (V): C 176.891 176.891 178.111 -1.220 RESID 148 (V): CA 64.157 64.157 66.663 -2.506 RESID 148 (V): CB 31.529 31.529 31.580 -0.051 RESID 148 (V): H 7.908 7.908 7.536 0.372 RESID 149 (T): N 116.069 116.069 115.201 0.868 RESID 149 (T): C 176.054 176.054 176.203 -0.149 RESID 149 (T): CA 63.308 63.308 66.255 -2.947 RESID 149 (T): H 7.414 7.414 7.417 -0.003 RESID 150 (I): N 121.971 121.971 121.397 0.574 RESID 150 (I): C 177.715 177.715 176.748 0.967 RESID 150 (I): CA 64.319 64.319 63.419 0.900 RESID 150 (I): CB 36.628 36.628 37.675 -1.047 RESID 150 (I): H 8.772 8.772 8.029 0.743 RESID 151 (A): N 122.272 122.272 121.431 0.841 RESID 151 (A): C 180.370 180.370 179.516 0.854 RESID 151 (A): CA 55.336 55.336 55.241 0.095 RESID 151 (A): CB 18.107 18.107 17.927 0.180 RESID 151 (A): H 8.163 8.163 7.533 0.630 RESID 152 (A): N 120.648 120.648 121.436 -0.788 RESID 152 (A): C 181.019 181.019 180.092 0.927 RESID 152 (A): CA 54.944 54.944 54.912 0.032 RESID 152 (A): CB 18.963 18.963 18.454 0.509 RESID 152 (A): H 7.877 7.877 7.564 0.313 RESID 153 (V): N 119.372 119.372 119.475 -0.103 RESID 153 (V): C 178.197 178.197 177.647 0.550 RESID 153 (V): CA 66.289 66.289 65.189 1.100 RESID 153 (V): CB 30.770 30.770 30.884 -0.114 RESID 153 (V): H 8.118 8.118 7.813 0.305 RESID 154 (F): N 120.362 120.362 120.329 0.033 RESID 154 (F): C 177.733 177.733 177.016 0.717 RESID 154 (F): CA 61.412 61.412 61.500 -0.088 RESID 154 (F): CB 38.465 38.465 38.717 -0.252 RESID 154 (F): H 8.508 8.508 8.063 0.445 RESID 155 (K): N 118.894 118.894 118.652 0.242 RESID 155 (K): C 179.940 179.940 178.682 1.258 RESID 155 (K): CA 58.969 58.969 58.930 0.039 RESID 155 (K): CB 31.725 31.725 31.841 -0.116 RESID 155 (K): H 8.035 8.035 7.670 0.365 RESID 156 (M): N 118.853 118.853 116.647 2.206 RESID 156 (M): C 179.245 179.245 177.462 1.783 RESID 156 (M): CA 58.518 58.518 57.196 1.322 RESID 156 (M): CB 31.912 31.912 30.723 1.189 RESID 156 (M): H 8.014 8.014 7.526 0.488 RESID 157 (G): N 108.239 108.239 106.290 1.949 RESID 157 (G): C 174.637 174.637 175.372 -0.735 RESID 157 (G): CA 47.204 47.204 46.382 0.822 RESID 157 (G): H 8.614 8.614 7.552 1.062 RESID 158 (E): N 122.902 122.902 119.858 3.044 RESID 158 (E): C 177.851 177.851 176.717 1.134 RESID 158 (E): CA 60.203 60.203 56.984 3.219 RESID 158 (E): CB 28.870 28.870 31.771 -2.901 RESID 158 (E): H 8.550 8.550 7.734 0.816 RESID 159 (K): N 117.932 117.932 114.108 3.824 RESID 159 (K): C 179.529 179.529 175.914 3.615 RESID 159 (K): CA 59.419 59.419 55.501 3.918 RESID 159 (K): CB 31.759 31.759 33.862 -2.103 RESID 159 (K): H 7.641 7.641 7.704 -0.063 RESID 160 (F): N 120.614 120.614 119.731 0.883 RESID 160 (F): C 178.511 178.511 175.383 3.128 RESID 160 (F): CA 61.580 61.580 60.016 1.564 RESID 160 (F): CB 39.909 39.909 38.621 1.288 RESID 160 (F): H 8.026 8.026 7.528 0.498 RESID 161 (V): N 119.870 119.870 117.688 2.182 RESID 161 (V): C 177.347 177.347 174.678 2.669 RESID 161 (V): CA 66.121 66.121 61.073 5.048 RESID 161 (V): CB 30.935 30.935 34.710 -3.775 RESID 161 (V): H 8.628 8.628 8.200 0.428 RESID 162 (K): N 116.237 116.237 118.126 -1.889 RESID 162 (K): C 179.197 179.197 176.427 2.770 RESID 162 (K): CA 60.037 60.037 57.530 2.507 RESID 162 (K): CB 31.333 31.333 33.097 -1.764 RESID 162 (K): H 7.843 7.843 8.415 -0.572 RESID 163 (A): N 119.197 119.197 119.768 -0.571 RESID 163 (A): C 178.635 178.635 174.825 3.810 RESID 163 (A): CA 53.681 53.681 51.495 2.186 RESID 163 (A): CB 19.586 19.586 18.771 0.815 RESID 163 (A): H 7.630 7.630 7.615 0.015 RESID 164 (N): N 115.956 115.956 118.418 -2.462 RESID 164 (N): C 175.556 175.556 176.387 -0.831 RESID 164 (N): CA 52.267 52.267 53.437 -1.170 RESID 164 (N): CB 39.148 39.148 38.512 0.636 RESID 164 (N): H 7.326 7.326 8.225 -0.899 RESID 165 (F): N 121.612 121.612 125.609 -3.997 RESID 165 (F): C 177.069 177.069 177.147 -0.078 RESID 165 (F): CA 62.921 62.921 60.812 2.109 RESID 165 (F): CB 39.427 39.427 39.451 -0.024 RESID 165 (F): H 7.408 7.408 8.775 -1.367 RESID 166 (Q): N 117.147 117.147 117.639 -0.492 RESID 166 (Q): C 178.922 178.922 178.570 0.352 RESID 166 (Q): CA 59.262 59.262 58.577 0.685 RESID 166 (Q): CB 26.811 26.811 27.746 -0.935 RESID 166 (Q): H 8.605 8.605 8.692 -0.087 RESID 167 (L): N 121.946 121.946 119.627 2.319 RESID 167 (L): C 178.863 178.863 178.842 0.021 RESID 167 (L): CA 58.039 58.039 57.743 0.296 RESID 167 (L): CB 41.130 41.130 41.563 -0.433 RESID 167 (L): H 7.892 7.892 7.574 0.318 RESID 168 (I): N 118.751 118.751 118.804 -0.053 RESID 168 (I): C 179.908 179.908 177.107 2.801 RESID 168 (I): CA 63.886 63.886 63.550 0.336 RESID 168 (I): CB 36.170 36.170 37.854 -1.684 RESID 168 (I): H 8.065 8.065 7.363 0.702 RESID 169 (R): N 125.851 125.851 117.287 8.564 RESID 169 (R): C 177.579 177.579 178.273 -0.694 RESID 169 (R): CA 60.306 60.306 59.208 1.098 RESID 169 (R): CB 29.224 29.224 29.654 -0.430 RESID 169 (R): H 8.995 8.995 7.466 1.529 RESID 170 (K): N 119.586 119.586 118.857 0.729 RESID 170 (K): C 178.584 178.584 178.214 0.370 RESID 170 (K): CA 60.293 60.293 59.560 0.733 RESID 170 (K): CB 32.530 32.530 31.692 0.838 RESID 170 (K): H 7.663 7.663 7.677 -0.014 RESID 171 (V): N 118.348 118.348 119.046 -0.698 RESID 171 (V): C 177.478 177.478 177.962 -0.484 RESID 171 (V): CA 66.641 66.641 66.077 0.564 RESID 171 (V): CB 31.565 31.565 30.910 0.655 RESID 171 (V): H 8.515 8.515 7.532 0.983 RESID 172 (T): N 115.172 115.172 114.773 0.399 RESID 172 (T): C 176.320 176.320 176.447 -0.127 RESID 172 (T): H 8.416 8.416 7.530 0.886 RESID 173 (G): N 108.801 108.801 109.082 -0.281 RESID 173 (G): C 174.138 174.138 175.261 -1.123 RESID 173 (G): CA 47.769 47.769 46.662 1.107 RESID 173 (G): H 8.505 8.505 7.802 0.703 RESID 174 (A): N 123.573 123.573 124.488 -0.915 RESID 174 (A): C 178.782 178.782 178.841 -0.059 RESID 174 (A): CA 55.604 55.604 54.991 0.613 RESID 174 (A): CB 18.778 18.778 18.767 0.011 RESID 174 (A): H 8.038 8.038 7.455 0.583 RESID 175 (I): N 118.501 118.501 119.047 -0.546 RESID 175 (I): C 178.247 178.247 177.441 0.806 RESID 175 (I): CA 65.412 65.412 64.336 1.076 RESID 175 (I): CB 37.671 37.671 38.369 -0.698 RESID 175 (I): H 7.897 7.897 7.341 0.556 RESID 176 (V): N 120.104 120.104 118.320 1.784 RESID 176 (V): C 177.945 177.945 177.620 0.325 RESID 176 (V): CA 67.761 67.761 66.085 1.676 RESID 176 (V): CB 30.662 30.662 31.209 -0.547 RESID 176 (V): H 8.321 8.321 7.516 0.805 RESID 177 (L): N 118.561 118.561 120.068 -1.507 RESID 177 (L): C 178.563 178.563 178.938 -0.375 RESID 177 (L): CA 58.094 58.094 57.592 0.502 RESID 177 (L): CB 41.061 41.061 41.242 -0.181 RESID 177 (L): H 8.097 8.097 7.293 0.804 RESID 178 (L): N 120.868 120.868 119.345 1.523 RESID 178 (L): C 178.524 178.524 178.553 -0.029 RESID 178 (L): CA 57.767 57.767 57.847 -0.080 RESID 178 (L): CB 40.886 40.886 41.655 -0.769 RESID 178 (L): H 8.229 8.229 7.295 0.934 RESID 179 (Y): N 119.355 119.355 118.750 0.605 RESID 179 (Y): C 180.059 180.059 177.639 2.420 RESID 179 (Y): CA 63.844 63.844 61.222 2.622 RESID 179 (Y): CB 39.508 39.508 38.163 1.345 RESID 179 (Y): H 8.759 8.759 7.645 1.114 RESID 180 (L): N 118.984 118.984 119.056 -0.072 RESID 180 (L): C 179.079 179.079 179.230 -0.151 RESID 180 (L): CA 58.879 58.879 57.743 1.135 RESID 180 (L): CB 41.899 41.899 40.699 1.200 RESID 180 (L): H 8.315 8.315 7.620 0.695 RESID 181 (A): N 121.826 121.826 121.577 0.249 RESID 181 (A): C 180.009 180.009 179.400 0.609 RESID 181 (A): CA 55.700 55.700 54.858 0.841 RESID 181 (A): CB 17.713 17.713 18.524 -0.811 RESID 181 (A): H 8.480 8.480 8.327 0.153 RESID 182 (Y): N 118.039 118.039 117.958 0.081 RESID 182 (Y): CA 59.038 59.038 61.898 -2.860 RESID 182 (Y): H 8.856 8.856 7.864 0.992 RESID 183 (F): N 124.769 124.769 117.893 6.876 RESID 183 (F): CA 63.566 63.566 58.797 4.769 RESID 183 (F): H 9.764 9.764 7.549 2.215 N HA C CA CB H RESID 5 (F): 2.090 ----- ----- 0.811 0.812 -0.074 RESID 6 (A): ----- ----- 0.778 1.363 0.024 0.525 RESID 7 (L): -3.658 ----- 1.405 0.213 -1.529 0.904 RESID 8 (G): 3.242 ----- 0.561 -0.336 ----- 0.408 RESID 9 (I): -0.620 ----- 0.928 2.046 -0.948 0.530 RESID 10 (L): -1.577 ----- 0.624 -0.049 -0.573 0.689 RESID 11 (S): 0.020 ----- ----- 0.674 0.064 0.637 RESID 12 (V): 1.903 ----- -0.288 -0.005 0.198 0.231 RESID 13 (F): -4.265 ----- 0.907 -1.714 0.558 -0.308 RESID 14 (S): 1.015 ----- ----- ----- ----- 0.200 RESID 15 (P): ----- ----- 1.670 1.806 ----- ----- RESID 16 (A): -1.424 ----- 1.668 0.628 -0.208 -0.568 RESID 17 (V): -7.735 ----- ----- 1.441 -0.327 -0.335 RESID 18 (L): -3.281 ----- ----- 0.968 1.135 -0.426 RESID 19 (P): ----- ----- 0.506 1.230 ----- ----- RESID 20 (V): -3.730 ----- 1.224 -0.826 0.167 -0.425 RESID 21 (V): 5.975 ----- ----- 4.589 ----- -0.165 RESID 24 (I): ----- ----- -2.607 ----- ----- ----- RESID 25 (F): -6.632 ----- 1.416 4.279 ----- -0.904 RESID 26 (A): -0.369 ----- ----- ----- -1.216 -0.255 RESID 27 (G): 0.974 ----- 0.142 0.450 ----- -0.615 RESID 28 (S): -0.073 ----- 0.850 0.125 1.499 -0.295 RESID 34 (D): ----- ----- -0.479 -0.393 ----- ----- RESID 35 (A): -0.847 ----- -0.438 0.571 0.482 0.690 RESID 36 (F): -1.237 ----- -0.005 0.447 -0.117 0.476 RESID 37 (L): 0.826 ----- 1.065 0.982 -0.638 1.162 RESID 38 (I): 0.129 ----- 0.397 0.826 -1.568 0.434 RESID 39 (V): 1.198 ----- 2.274 0.303 -0.681 0.598 RESID 40 (A): 3.180 ----- -0.370 0.433 -0.780 1.790 RESID 41 (G): 0.627 ----- 0.458 0.210 ----- 0.740 RESID 42 (L): 7.721 ----- -0.698 1.167 0.832 1.151 RESID 46 (M): 0.850 ----- 0.765 -1.696 ----- 0.763 RESID 47 (L): -2.713 -0.087 0.470 0.268 0.827 0.678 RESID 48 (I): 0.587 ----- 1.793 1.623 0.959 0.653 RESID 49 (L): 2.724 ----- 1.215 1.706 -0.426 1.063 RESID 50 (G): 4.645 ----- 2.763 0.357 ----- 0.940 RESID 51 (Y): 12.542 ----- 3.725 6.814 -0.551 1.556 RESID 52 (T): 2.490 ----- 2.803 5.565 ----- 0.217 RESID 53 (A): -8.326 ----- 2.175 4.658 -1.765 0.910 RESID 54 (S): -4.501 ----- 2.450 -1.599 ----- -1.146 RESID 55 (L): -2.551 ----- 4.566 2.230 0.072 -0.125 RESID 56 (F): -7.199 ----- 2.778 3.929 0.101 -0.297 RESID 57 (F): -1.973 ----- -0.894 1.159 4.721 1.034 RESID 58 (G): 1.187 ----- -1.867 -1.737 ----- -0.691 RESID 59 (F): 6.670 ----- -0.539 2.226 2.286 1.084 RESID 60 (F): -5.236 ----- 1.087 -0.242 -1.054 0.391 RESID 61 (R): -0.247 ----- -0.641 1.139 -0.499 -0.106 RESID 62 (V): -0.937 ----- -0.397 0.945 -1.601 0.145 RESID 63 (V): -0.846 ----- -0.960 1.696 -0.010 -0.512 RESID 64 (A): -2.359 ----- -0.339 0.771 0.444 0.256 RESID 65 (M): -1.183 ----- -0.527 -0.715 -1.483 0.328 RESID 66 (L): ----- ----- -0.278 0.866 ----- ----- RESID 67 (F): -3.213 ----- 0.922 1.397 0.322 0.410 RESID 68 (L): -0.554 ----- 0.724 0.831 -1.045 0.549 RESID 71 (F): 2.151 ----- 0.087 -0.658 ----- 0.411 RESID 72 (A): -2.215 ----- -0.231 0.645 -0.412 0.227 RESID 73 (L): -4.370 ----- 2.663 0.410 -0.804 0.112 RESID 74 (I): 2.391 ----- 1.074 0.918 -0.219 0.929 RESID 75 (L): -1.490 ----- -0.139 -0.603 0.157 0.475 RESID 76 (L): -0.527 ----- -1.785 -2.291 0.052 -0.024 RESID 77 (S): 1.708 ----- -0.597 -1.190 1.144 -0.460 RESID 78 (D): 1.479 ----- 1.097 -0.277 -1.223 0.642 RESID 79 (E): -1.255 ----- 0.182 0.019 -0.853 -0.065 RESID 80 (L): -3.321 ----- 0.664 -0.674 0.952 -0.832 RESID 81 (D): -2.788 ----- 0.947 1.277 2.505 -0.027 RESID 82 (E): 1.406 ----- 0.583 -0.412 0.013 0.842 RESID 83 (K): -1.508 ----- 0.332 0.562 -0.488 0.171 RESID 84 (V): -1.196 ----- 0.101 -0.516 -0.472 -0.396 RESID 85 (S): -0.447 ----- 0.518 -0.314 0.540 -0.271 RESID 86 (I): 0.661 ----- 1.540 0.834 -0.393 0.788 RESID 87 (F): -0.350 ----- 0.344 -0.673 0.279 -0.646 RESID 88 (A): -0.028 ----- 0.652 0.290 0.959 0.608 RESID 89 (S): -0.872 ----- 0.723 -0.085 1.062 0.600 RESID 90 (R): 0.096 ----- 1.407 0.056 0.546 0.551 RESID 91 (M): 0.687 ----- -0.554 -2.395 0.798 0.389 RESID 92 (T): -5.622 ----- 0.379 -2.027 ----- 0.243 RESID 93 (S): 2.645 ----- 0.461 0.021 -0.096 0.346 RESID 94 (G): 2.465 ----- 0.587 1.040 ----- 0.596 RESID 95 (L): -0.547 ----- 1.102 0.231 -0.307 0.186 RESID 96 (S): -0.042 ----- 1.256 2.887 ----- 0.200 RESID 97 (W): 1.524 ----- -1.021 -1.575 0.797 -0.437 RESID 98 (K): 4.715 ----- 0.802 -2.312 1.149 -0.762 RESID 99 (I): 3.525 ----- -0.561 -0.583 -0.122 -0.311 RESID 100 (Q): ----- ----- -0.626 -0.445 ----- ----- RESID 101 (T): -2.892 ----- 0.720 -2.043 0.764 -0.528 RESID 102 (L): 4.411 ----- -0.201 -1.700 -0.104 -0.545 RESID 103 (P): ----- ----- 1.856 -1.128 -0.451 ----- RESID 104 (S): 7.812 ----- 1.971 2.750 0.280 0.290 RESID 105 (F): -6.267 ----- 2.822 0.171 -0.560 -0.191 RESID 106 (F): 4.563 ----- 1.804 3.311 1.565 -0.405 RESID 107 (F): -7.579 ----- 2.023 0.285 -0.782 -0.267 RESID 108 (G): -1.436 ----- -1.186 0.080 ----- -0.170 RESID 109 (M): 0.844 ----- -0.059 1.042 -0.023 0.058 RESID 110 (L): 0.765 ----- 0.298 0.375 -0.354 0.249 RESID 111 (L): -2.382 ----- 1.491 -0.074 -0.798 0.728 RESID 112 (A): 0.680 ----- -1.023 0.645 0.403 0.932 RESID 113 (F): 2.523 ----- -1.846 2.959 1.911 1.248 RESID 114 (L): -5.720 ----- -1.398 -0.736 0.593 -0.062 RESID 115 (W): -6.059 ----- 2.633 -2.934 ----- 0.744 RESID 116 (L): 1.157 ----- 0.079 1.305 -1.311 1.170 RESID 117 (P): ----- ----- -3.457 1.857 ----- ----- RESID 118 (A): -9.992 ----- -1.354 0.303 -0.773 -0.913 RESID 119 (I): -2.176 ----- ----- -0.304 2.376 -0.763 RESID 121 (P): ----- ----- -1.062 0.208 ----- ----- RESID 122 (F): -5.496 ----- 0.333 0.822 0.071 -1.324 RESID 123 (A): 0.655 ----- -0.406 -0.178 -0.148 -0.180 RESID 124 (G): -2.982 ----- -0.638 0.686 ----- 0.754 RESID 125 (I): -0.773 ----- 1.393 0.588 ----- -0.124 RESID 126 (A): 1.121 ----- 1.134 -0.020 0.391 0.875 RESID 127 (I): 1.924 ----- 0.403 -0.261 0.349 1.045 RESID 128 (S): 0.624 ----- -0.638 0.908 ----- 0.390 RESID 129 (Q): -2.498 ----- -0.591 -1.097 -0.116 0.177 RESID 130 (T): -0.918 ----- 0.987 -2.040 0.080 0.138 RESID 131 (L): -0.811 ----- 1.478 1.589 1.224 0.515 RESID 132 (L): -6.266 ----- 2.514 -0.127 -0.622 -0.182 RESID 133 (S): -0.931 ----- 1.968 0.033 1.413 -0.586 RESID 134 (E): -0.665 ----- 2.309 0.555 -2.128 -0.240 RESID 135 (N): -1.603 ----- 0.413 0.201 -1.473 -0.150 RESID 136 (P): ----- ----- -0.510 -1.562 -0.028 ----- RESID 137 (L): 2.454 ----- 0.249 -1.061 0.134 0.162 RESID 138 (V): 3.128 ----- -0.200 -0.397 -0.591 -0.359 RESID 139 (M): -0.883 ----- -1.103 -1.873 -0.921 -0.236 RESID 140 (L): -1.041 ----- -0.515 -1.594 -0.162 -0.686 RESID 141 (S): -1.583 ----- -0.999 -1.416 0.992 -0.562 RESID 142 (Y): -1.903 ----- -0.694 -1.797 -0.121 -0.733 RESID 143 (G): -0.225 ----- -0.944 -0.975 ----- -0.785 RESID 144 (L): -2.634 ----- 0.020 -1.454 -0.305 0.560 RESID 145 (G): 0.449 ----- -0.840 -1.501 ----- 0.383 RESID 146 (M): -1.534 ----- -1.531 -0.752 -1.578 -0.542 RESID 147 (A): 1.177 ----- -0.725 -1.079 0.598 -0.136 RESID 148 (V): 0.104 ----- -1.220 -2.506 -0.051 0.372 RESID 149 (T): 0.868 ----- -0.149 -2.947 ----- -0.003 RESID 150 (I): 0.574 ----- 0.967 0.900 -1.047 0.743 RESID 151 (A): 0.841 ----- 0.854 0.095 0.180 0.630 RESID 152 (A): -0.788 ----- 0.927 0.032 0.509 0.313 RESID 153 (V): -0.103 ----- 0.550 1.100 -0.114 0.305 RESID 154 (F): 0.033 ----- 0.717 -0.088 -0.252 0.445 RESID 155 (K): 0.242 ----- 1.258 0.039 -0.116 0.365 RESID 156 (M): 2.206 ----- 1.783 1.322 1.189 0.488 RESID 157 (G): 1.949 ----- -0.735 0.822 ----- 1.062 RESID 158 (E): 3.044 ----- 1.134 3.219 -2.901 0.816 RESID 159 (K): 3.824 ----- 3.615 3.918 -2.103 -0.063 RESID 160 (F): 0.883 ----- 3.128 1.564 1.288 0.498 RESID 161 (V): 2.182 ----- 2.669 5.048 -3.775 0.428 RESID 162 (K): -1.889 ----- 2.770 2.507 -1.764 -0.572 RESID 163 (A): -0.571 ----- 3.810 2.186 0.815 0.015 RESID 164 (N): -2.462 ----- -0.831 -1.170 0.636 -0.899 RESID 165 (F): -3.997 ----- -0.078 2.109 -0.024 -1.367 RESID 166 (Q): -0.492 ----- 0.352 0.685 -0.935 -0.087 RESID 167 (L): 2.319 ----- 0.021 0.296 -0.433 0.318 RESID 168 (I): -0.053 ----- 2.801 0.336 -1.684 0.702 RESID 169 (R): 8.564 ----- -0.694 1.098 -0.430 1.529 RESID 170 (K): 0.729 ----- 0.370 0.733 0.838 -0.014 RESID 171 (V): -0.698 ----- -0.484 0.564 0.655 0.983 RESID 172 (T): 0.399 ----- -0.127 ----- ----- 0.886 RESID 173 (G): -0.281 ----- -1.123 1.107 ----- 0.703 RESID 174 (A): -0.915 ----- -0.059 0.613 0.011 0.583 RESID 175 (I): -0.546 ----- 0.806 1.076 -0.698 0.556 RESID 176 (V): 1.784 ----- 0.325 1.676 -0.547 0.805 RESID 177 (L): -1.507 ----- -0.375 0.502 -0.181 0.804 RESID 178 (L): 1.523 ----- -0.029 -0.080 -0.769 0.934 RESID 179 (Y): 0.605 ----- 2.420 2.622 1.345 1.114 RESID 180 (L): -0.072 ----- -0.151 1.135 1.200 0.695 RESID 181 (A): 0.249 ----- 0.609 0.841 -0.811 0.153 RESID 182 (Y): 0.081 ----- ----- -2.860 ----- 0.992 RESID 183 (F): 6.876 ----- ----- 4.769 ----- 2.215 DATA CS_STAT_INFO N RMS: 3.232 ppm Count: 156 Average Difference: 0.240 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.087 ppm Count: 1 Average Difference: 0.087 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.404 ppm Count: 157 Average Difference: -0.492 +/- 1.320 ppm DATA CS_STAT_INFO CA RMS: 1.709 ppm Count: 163 Average Difference: -0.443 +/- 1.656 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 131 Average Difference: 0.043 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 157 Average Difference: -0.228 +/- 0.630 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 125.018 -3.485 RESID 4 (A): C 177.632 177.632 178.759 -1.127 RESID 4 (A): CA 55.117 55.117 55.556 -0.439 RESID 4 (A): CB 18.448 18.448 18.483 -0.035 RESID 4 (A): H 7.977 7.977 8.467 -0.490 RESID 5 (F): N 119.988 119.988 116.866 3.122 RESID 5 (F): CA 60.759 60.759 59.792 0.967 RESID 5 (F): CB 39.221 39.221 37.890 1.331 RESID 5 (F): H 8.210 8.210 8.259 -0.049 RESID 6 (A): C 179.794 179.794 179.165 0.629 RESID 6 (A): CA 55.619 55.619 54.046 1.573 RESID 6 (A): CB 17.911 17.911 17.347 0.564 RESID 6 (A): H 8.417 8.417 6.172 2.245 RESID 7 (L): N 115.852 115.852 119.083 -3.231 RESID 7 (L): C 180.196 180.196 178.790 1.406 RESID 7 (L): CA 57.528 57.528 57.445 0.083 RESID 7 (L): CB 40.060 40.060 41.744 -1.684 RESID 7 (L): H 8.741 8.741 7.379 1.362 RESID 8 (G): N 110.199 110.199 106.878 3.321 RESID 8 (G): C 176.430 176.430 176.324 0.106 RESID 8 (G): CA 46.960 46.960 47.677 -0.717 RESID 8 (G): H 8.179 8.179 7.890 0.289 RESID 9 (I): N 122.346 122.346 121.862 0.484 RESID 9 (I): C 178.143 178.143 177.646 0.497 RESID 9 (I): CA 65.048 65.048 63.676 1.371 RESID 9 (I): CB 36.841 36.841 37.017 -0.175 RESID 9 (I): H 7.788 7.788 7.226 0.562 RESID 10 (L): N 117.560 117.560 120.155 -2.595 RESID 10 (L): C 179.501 179.501 178.870 0.631 RESID 10 (L): CA 58.068 58.068 57.943 0.125 RESID 10 (L): CB 40.776 40.776 40.392 0.384 RESID 10 (L): H 8.044 8.044 7.619 0.425 RESID 11 (S): N 113.830 113.830 113.738 0.092 RESID 11 (S): CA 61.769 61.769 60.997 0.772 RESID 11 (S): CB 63.395 63.395 63.147 0.248 RESID 11 (S): H 8.140 8.140 7.593 0.547 RESID 12 (V): N 121.343 121.343 121.101 0.242 RESID 12 (V): C 176.753 176.753 177.456 -0.703 RESID 12 (V): CA 64.583 64.583 65.647 -1.064 RESID 12 (V): CB 31.067 31.067 31.355 -0.288 RESID 12 (V): H 7.587 7.587 7.054 0.533 RESID 13 (F): N 115.225 115.225 119.492 -4.267 RESID 13 (F): C 177.349 177.349 175.952 1.397 RESID 13 (F): CA 58.730 58.730 60.330 -1.600 RESID 13 (F): CB 39.785 39.785 39.240 0.544 RESID 13 (F): H 7.474 7.474 7.872 -0.398 RESID 14 (S): N 116.075 116.075 113.379 2.696 RESID 14 (S): H 7.955 7.955 7.712 0.243 RESID 15 (P): C 177.590 177.590 176.026 1.564 RESID 15 (P): CA 65.464 65.464 62.354 3.110 RESID 16 (A): N 116.288 116.288 120.539 -4.251 RESID 16 (A): C 177.563 177.563 176.363 1.200 RESID 16 (A): CA 53.010 53.010 52.017 0.993 RESID 16 (A): CB 19.975 19.975 19.082 0.893 RESID 16 (A): H 7.455 7.455 7.826 -0.371 RESID 17 (V): N 112.072 112.072 119.459 -7.387 RESID 17 (V): CA 63.117 63.117 61.180 1.937 RESID 17 (V): CB 33.209 33.209 33.005 0.204 RESID 17 (V): H 7.525 7.525 8.322 -0.797 RESID 18 (L): N 121.205 121.205 123.394 -2.189 RESID 18 (L): CA 58.971 58.971 58.775 0.196 RESID 18 (L): CB 41.161 41.161 39.767 1.393 RESID 18 (L): H 8.191 8.191 8.517 -0.326 RESID 19 (P): C 177.697 177.697 177.078 0.619 RESID 19 (P): CA 65.181 65.181 63.761 1.420 RESID 20 (V): N 111.723 111.723 116.761 -5.038 RESID 20 (V): C 177.137 177.137 174.920 2.217 RESID 20 (V): CA 62.494 62.494 63.471 -0.978 RESID 20 (V): CB 31.677 31.677 31.526 0.151 RESID 20 (V): H 7.571 7.571 8.018 -0.447 RESID 21 (V): N 121.705 121.705 121.579 0.126 RESID 21 (V): CA 68.305 68.305 64.212 4.093 RESID 21 (V): H 7.732 7.732 7.926 -0.194 RESID 24 (I): C 174.359 174.359 174.661 -0.302 RESID 25 (F): N 120.132 120.132 127.415 -7.283 RESID 25 (F): C 175.945 175.945 174.896 1.049 RESID 25 (F): CA 60.544 60.544 59.574 0.970 RESID 25 (F): H 8.082 8.082 9.038 -0.956 RESID 26 (A): N 121.341 121.341 125.627 -4.286 RESID 26 (A): CB 19.784 19.784 22.110 -2.325 RESID 26 (A): H 7.539 7.539 8.075 -0.536 RESID 27 (G): N 107.530 107.530 104.855 2.675 RESID 27 (G): C 174.252 174.252 172.344 1.908 RESID 27 (G): CA 45.474 45.474 44.804 0.669 RESID 27 (G): H 7.997 7.997 8.605 -0.608 RESID 28 (S): N 116.299 116.299 114.583 1.716 RESID 28 (S): C 175.759 175.759 174.442 1.317 RESID 28 (S): CA 58.526 58.526 57.130 1.396 RESID 28 (S): CB 64.373 64.373 65.718 -1.345 RESID 28 (S): H 8.115 8.115 8.260 -0.145 RESID 34 (D): C 177.621 177.621 178.148 -0.527 RESID 34 (D): CA 57.082 57.082 57.452 -0.370 RESID 35 (A): N 120.662 120.662 121.525 -0.863 RESID 35 (A): C 179.168 179.168 179.790 -0.622 RESID 35 (A): CA 55.459 55.459 54.872 0.587 RESID 35 (A): CB 18.819 18.819 18.272 0.547 RESID 35 (A): H 8.090 8.090 7.488 0.602 RESID 36 (F): N 117.638 117.638 117.598 0.040 RESID 36 (F): C 177.057 177.057 177.735 -0.678 RESID 36 (F): CA 61.472 61.472 61.630 -0.158 RESID 36 (F): CB 38.860 38.860 38.944 -0.084 RESID 36 (F): H 8.227 8.227 7.550 0.677 RESID 37 (L): N 119.312 119.312 120.185 -0.873 RESID 37 (L): C 179.798 179.798 178.308 1.490 RESID 37 (L): CA 58.181 58.181 57.852 0.329 RESID 37 (L): CB 40.835 40.835 41.861 -1.026 RESID 37 (L): H 8.588 8.588 7.595 0.993 RESID 38 (I): N 119.057 119.057 118.707 0.350 RESID 38 (I): C 177.597 177.597 177.161 0.436 RESID 38 (I): CA 64.827 64.827 64.459 0.368 RESID 38 (I): CB 36.321 36.321 37.668 -1.347 RESID 38 (I): H 7.932 7.932 7.410 0.522 RESID 39 (V): N 118.758 118.758 118.578 0.180 RESID 39 (V): C 179.533 179.533 177.929 1.604 RESID 39 (V): CA 66.687 66.687 65.781 0.906 RESID 39 (V): CB 30.598 30.598 31.214 -0.616 RESID 39 (V): H 7.922 7.922 7.267 0.655 RESID 40 (A): N 125.385 125.385 121.529 3.856 RESID 40 (A): C 179.200 179.200 179.690 -0.490 RESID 40 (A): CA 55.283 55.283 54.798 0.485 RESID 40 (A): CB 17.197 17.197 18.532 -1.335 RESID 40 (A): H 9.091 9.091 7.327 1.764 RESID 41 (G): N 106.978 106.978 107.055 -0.077 RESID 41 (G): C 176.171 176.171 175.994 0.177 RESID 41 (G): CA 47.322 47.322 47.060 0.262 RESID 41 (G): H 8.565 8.565 7.963 0.602 RESID 42 (L): N 126.914 126.914 118.567 8.347 RESID 42 (L): C 178.119 178.119 178.932 -0.813 RESID 42 (L): CA 58.523 58.523 57.567 0.956 RESID 42 (L): CB 42.125 42.125 41.199 0.926 RESID 42 (L): H 8.573 8.573 7.457 1.116 RESID 46 (M): N 121.710 121.710 122.347 -0.637 RESID 46 (M): C 179.540 179.540 178.520 1.020 RESID 46 (M): CA 55.968 55.968 57.590 -1.622 RESID 46 (M): H 8.589 8.589 7.694 0.895 RESID 47 (L): N 117.448 117.448 121.199 -3.751 RESID 47 (L): HA 3.992 3.992 4.197 -0.205 RESID 47 (L): C 179.082 179.082 178.681 0.401 RESID 47 (L): CA 58.157 58.157 58.579 -0.422 RESID 47 (L): CB 41.858 41.858 41.886 -0.028 RESID 47 (L): H 8.769 8.769 8.328 0.441 RESID 48 (I): N 117.500 117.500 115.172 2.328 RESID 48 (I): C 180.298 180.298 178.641 1.657 RESID 48 (I): CA 65.627 65.627 63.490 2.137 RESID 48 (I): CB 37.839 37.839 36.580 1.260 RESID 48 (I): H 8.093 8.093 7.530 0.563 RESID 49 (L): N 123.708 123.708 121.442 2.266 RESID 49 (L): C 179.721 179.721 178.911 0.810 RESID 49 (L): CA 58.788 58.788 57.912 0.876 RESID 49 (L): CB 40.761 40.761 41.089 -0.327 RESID 49 (L): H 8.833 8.833 7.758 1.075 RESID 50 (G): N 109.284 109.284 107.400 1.884 RESID 50 (G): C 176.937 176.937 174.699 2.238 RESID 50 (G): CA 47.821 47.821 46.783 1.038 RESID 50 (G): H 9.658 9.658 7.806 1.852 RESID 51 (Y): N 125.640 125.640 119.336 6.304 RESID 51 (Y): C 177.102 177.102 174.899 2.203 RESID 51 (Y): CA 61.948 61.948 56.730 5.218 RESID 51 (Y): CB 38.871 38.871 38.781 0.090 RESID 51 (Y): H 8.795 8.795 7.824 0.971 RESID 52 (T): N 116.273 116.273 118.456 -2.183 RESID 52 (T): C 176.969 176.969 174.199 2.770 RESID 52 (T): CA 67.972 67.972 63.235 4.737 RESID 52 (T): H 8.456 8.456 7.722 0.734 RESID 53 (A): N 122.122 122.122 128.733 -6.611 RESID 53 (A): C 179.907 179.907 177.743 2.164 RESID 53 (A): CA 55.722 55.722 51.056 4.666 RESID 53 (A): CB 18.786 18.786 21.079 -2.293 RESID 53 (A): H 9.058 9.058 8.171 0.887 RESID 54 (S): N 115.434 115.434 116.838 -1.404 RESID 54 (S): C 176.433 176.433 173.949 2.484 RESID 54 (S): CA 55.828 55.828 59.675 -3.848 RESID 54 (S): H 8.040 8.040 8.767 -0.727 RESID 55 (L): N 123.045 123.045 119.517 3.528 RESID 55 (L): C 178.789 178.789 174.611 4.178 RESID 55 (L): CA 57.633 57.633 55.600 2.033 RESID 55 (L): CB 41.293 41.293 42.608 -1.315 RESID 55 (L): H 8.255 8.255 7.509 0.746 RESID 56 (F): N 114.426 114.426 120.547 -6.121 RESID 56 (F): C 177.507 177.507 174.582 2.925 RESID 56 (F): CA 61.068 61.068 57.773 3.295 RESID 56 (F): CB 40.107 40.107 40.583 -0.476 RESID 56 (F): H 7.590 7.590 7.553 0.037 RESID 57 (F): N 114.701 114.701 116.510 -1.809 RESID 57 (F): C 176.203 176.203 177.292 -1.089 RESID 57 (F): CA 58.503 58.503 57.291 1.212 RESID 57 (F): CB 41.114 41.114 36.546 4.568 RESID 57 (F): H 8.514 8.514 7.346 1.168 RESID 58 (G): N 111.041 111.041 109.930 1.111 RESID 58 (G): C 174.240 174.240 176.162 -1.922 RESID 58 (G): CA 44.827 44.827 46.696 -1.869 RESID 58 (G): H 7.998 7.998 8.888 -0.890 RESID 59 (F): N 127.950 127.950 121.420 6.530 RESID 59 (F): C 176.612 176.612 177.119 -0.507 RESID 59 (F): CA 61.598 61.598 59.327 2.271 RESID 59 (F): CB 40.870 40.870 38.479 2.391 RESID 59 (F): H 9.105 9.105 7.956 1.149 RESID 60 (F): N 114.868 114.868 119.786 -4.918 RESID 60 (F): C 177.989 177.989 177.200 0.789 RESID 60 (F): CA 61.517 61.517 61.993 -0.476 RESID 60 (F): CB 38.248 38.248 39.167 -0.919 RESID 60 (F): H 8.796 8.796 8.257 0.539 RESID 61 (R): N 118.812 118.812 118.356 0.456 RESID 61 (R): C 177.813 177.813 178.501 -0.688 RESID 61 (R): CA 60.497 60.497 59.510 0.987 RESID 61 (R): CB 28.915 28.915 30.202 -1.287 RESID 61 (R): H 7.600 7.600 7.820 -0.220 RESID 62 (V): N 119.157 119.157 118.898 0.259 RESID 62 (V): C 177.670 177.670 178.411 -0.741 RESID 62 (V): CA 66.749 66.749 65.356 1.393 RESID 62 (V): CB 30.306 30.306 31.305 -0.999 RESID 62 (V): H 7.679 7.679 7.462 0.217 RESID 63 (V): N 117.999 117.999 119.860 -1.861 RESID 63 (V): C 177.639 177.639 178.188 -0.549 RESID 63 (V): CA 66.836 66.836 65.536 1.300 RESID 63 (V): CB 30.496 30.496 30.635 -0.139 RESID 63 (V): H 7.429 7.429 8.190 -0.761 RESID 64 (A): N 120.451 120.451 122.398 -1.947 RESID 64 (A): C 179.134 179.134 179.112 0.022 RESID 64 (A): CA 55.618 55.618 54.954 0.664 RESID 64 (A): CB 17.950 17.950 17.704 0.246 RESID 64 (A): H 8.169 8.169 7.651 0.518 RESID 65 (M): N 116.532 116.532 117.364 -0.832 RESID 65 (M): C 177.961 177.961 178.330 -0.369 RESID 65 (M): CA 58.161 58.161 58.837 -0.676 RESID 65 (M): CB 31.208 31.208 32.513 -1.305 RESID 65 (M): H 7.857 7.857 7.462 0.395 RESID 66 (L): C 179.022 179.022 178.694 0.328 RESID 66 (L): CA 58.412 58.412 58.060 0.351 RESID 67 (F): N 116.877 116.877 119.085 -2.208 RESID 67 (F): C 177.908 177.908 178.105 -0.197 RESID 67 (F): CA 62.402 62.402 61.356 1.046 RESID 67 (F): CB 39.203 39.203 39.000 0.203 RESID 67 (F): H 7.923 7.923 7.488 0.435 RESID 68 (L): N 118.860 118.860 118.569 0.291 RESID 68 (L): C 179.032 179.032 178.422 0.610 RESID 68 (L): CA 58.397 58.397 57.397 1.000 RESID 68 (L): CB 40.803 40.803 41.169 -0.366 RESID 68 (L): H 8.167 8.167 7.768 0.399 RESID 71 (F): N 120.700 120.700 118.389 2.311 RESID 71 (F): C 177.670 177.670 177.190 0.480 RESID 71 (F): CA 60.528 60.528 61.024 -0.496 RESID 71 (F): H 7.847 7.847 7.590 0.257 RESID 72 (A): N 120.506 120.506 121.889 -1.383 RESID 72 (A): C 178.944 178.944 179.345 -0.401 RESID 72 (A): CA 55.461 55.461 54.636 0.825 RESID 72 (A): CB 17.829 17.829 18.325 -0.496 RESID 72 (A): H 8.533 8.533 7.569 0.964 RESID 73 (L): N 115.071 115.071 118.923 -3.852 RESID 73 (L): C 180.831 180.831 178.594 2.237 RESID 73 (L): CA 58.091 58.091 57.388 0.703 RESID 73 (L): CB 41.082 41.082 40.932 0.150 RESID 73 (L): H 8.458 8.458 8.165 0.293 RESID 74 (I): N 121.365 121.365 118.893 2.472 RESID 74 (I): C 178.287 178.287 177.583 0.704 RESID 74 (I): CA 65.335 65.335 63.763 1.572 RESID 74 (I): CB 37.453 37.453 37.816 -0.363 RESID 74 (I): H 8.220 8.220 7.301 0.919 RESID 75 (L): N 119.200 119.200 119.619 -0.419 RESID 75 (L): C 177.548 177.548 179.014 -1.466 RESID 75 (L): CA 56.938 56.938 57.398 -0.460 RESID 75 (L): CB 41.541 41.541 41.605 -0.064 RESID 75 (L): H 7.866 7.866 7.294 0.572 RESID 76 (L): N 116.338 116.338 116.813 -0.475 RESID 76 (L): C 176.889 176.889 178.093 -1.204 RESID 76 (L): CA 54.807 54.807 56.810 -2.003 RESID 76 (L): CB 41.830 41.830 40.821 1.009 RESID 76 (L): H 7.432 7.432 7.356 0.076 RESID 77 (S): N 114.630 114.630 112.672 1.958 RESID 77 (S): C 174.752 174.752 175.559 -0.807 RESID 77 (S): CA 58.967 58.967 60.452 -1.485 RESID 77 (S): CB 64.686 64.686 63.535 1.151 RESID 77 (S): H 7.423 7.423 7.782 -0.359 RESID 78 (D): N 123.054 123.054 121.940 1.114 RESID 78 (D): C 176.716 176.716 176.992 -0.276 RESID 78 (D): CA 54.848 54.848 56.387 -1.539 RESID 78 (D): CB 40.423 40.423 40.087 0.337 RESID 78 (D): H 8.294 8.294 7.743 0.551 RESID 79 (E): N 119.104 119.104 119.974 -0.870 RESID 79 (E): C 176.391 176.391 175.229 1.162 RESID 79 (E): CA 56.258 56.258 56.372 -0.114 RESID 79 (E): CB 29.656 29.656 32.037 -2.381 RESID 79 (E): H 8.384 8.384 8.592 -0.208 RESID 80 (L): N 121.254 121.254 123.211 -1.957 RESID 80 (L): C 177.164 177.164 175.018 2.146 RESID 80 (L): CA 54.670 54.670 55.245 -0.576 RESID 80 (L): CB 42.633 42.633 41.720 0.913 RESID 80 (L): H 7.637 7.637 8.016 -0.379 RESID 81 (D): N 123.410 123.410 122.903 0.507 RESID 81 (D): C 177.552 177.552 175.464 2.088 RESID 81 (D): CA 55.110 55.110 52.874 2.236 RESID 81 (D): CB 42.693 42.693 43.234 -0.541 RESID 81 (D): H 8.403 8.403 8.412 -0.009 RESID 82 (E): N 125.047 125.047 117.925 7.122 RESID 82 (E): C 178.198 178.198 177.186 1.012 RESID 82 (E): CA 59.221 59.221 55.714 3.507 RESID 82 (E): CB 29.176 29.176 30.979 -1.803 RESID 82 (E): H 8.744 8.744 8.336 0.408 RESID 83 (K): N 118.476 118.476 117.173 1.303 RESID 83 (K): C 179.356 179.356 177.236 2.120 RESID 83 (K): CA 59.170 59.170 58.419 0.751 RESID 83 (K): CB 31.509 31.509 31.458 0.051 RESID 83 (K): H 8.607 8.607 8.814 -0.207 RESID 84 (V): N 118.407 118.407 116.224 2.183 RESID 84 (V): C 177.653 177.653 177.387 0.266 RESID 84 (V): CA 65.416 65.416 66.135 -0.719 RESID 84 (V): CB 31.313 31.313 31.648 -0.336 RESID 84 (V): H 7.870 7.870 8.032 -0.162 RESID 85 (S): N 116.146 116.146 115.872 0.274 RESID 85 (S): C 177.496 177.496 176.750 0.746 RESID 85 (S): CA 61.764 61.764 61.414 0.350 RESID 85 (S): CB 63.654 63.654 62.861 0.793 RESID 85 (S): H 8.083 8.083 8.418 -0.335 RESID 86 (I): N 122.570 122.570 117.213 5.357 RESID 86 (I): C 178.698 178.698 177.180 1.518 RESID 86 (I): CA 64.526 64.526 64.115 0.411 RESID 86 (I): CB 37.393 37.393 37.029 0.364 RESID 86 (I): H 8.102 8.102 8.102 0.000 RESID 87 (F): N 121.340 121.340 121.543 -0.203 RESID 87 (F): C 177.671 177.671 176.500 1.171 RESID 87 (F): CA 61.098 61.098 60.758 0.340 RESID 87 (F): CB 39.151 39.151 38.297 0.854 RESID 87 (F): H 7.719 7.719 7.685 0.034 RESID 88 (A): N 120.921 120.921 121.501 -0.580 RESID 88 (A): C 180.030 180.030 179.464 0.566 RESID 88 (A): CA 55.147 55.147 54.348 0.799 RESID 88 (A): CB 19.053 19.053 17.873 1.180 RESID 88 (A): H 8.679 8.679 7.969 0.710 RESID 89 (S): N 114.285 114.285 114.789 -0.504 RESID 89 (S): C 177.040 177.040 176.303 0.737 RESID 89 (S): CA 61.314 61.314 60.712 0.602 RESID 89 (S): CB 63.371 63.371 63.031 0.340 RESID 89 (S): H 8.242 8.242 7.638 0.604 RESID 90 (R): N 121.829 121.829 120.890 0.939 RESID 90 (R): C 179.247 179.247 178.262 0.985 RESID 90 (R): CA 58.444 58.444 59.158 -0.714 RESID 90 (R): CB 29.532 29.532 29.462 0.070 RESID 90 (R): H 7.907 7.907 8.312 -0.405 RESID 91 (M): N 117.124 117.124 116.427 0.697 RESID 91 (M): C 177.504 177.504 178.175 -0.671 RESID 91 (M): CA 57.152 57.152 59.953 -2.801 RESID 91 (M): CB 32.510 32.510 31.753 0.757 RESID 91 (M): H 7.930 7.930 7.562 0.368 RESID 92 (T): N 108.478 108.478 114.640 -6.162 RESID 92 (T): C 176.367 176.367 176.368 -0.001 RESID 92 (T): CA 63.564 63.564 65.299 -1.735 RESID 92 (T): H 7.847 7.847 7.510 0.337 RESID 93 (S): N 117.950 117.950 116.872 1.078 RESID 93 (S): C 176.552 176.552 176.278 0.274 RESID 93 (S): CA 60.821 60.821 61.680 -0.859 RESID 93 (S): CB 63.311 63.311 63.455 -0.144 RESID 93 (S): H 7.732 7.732 7.777 -0.045 RESID 94 (G): N 111.265 111.265 107.846 3.419 RESID 94 (G): C 175.198 175.198 174.612 0.586 RESID 94 (G): CA 46.021 46.021 45.179 0.841 RESID 94 (G): H 8.419 8.419 8.025 0.394 RESID 95 (L): N 121.019 121.019 119.794 1.225 RESID 95 (L): C 177.810 177.810 176.054 1.756 RESID 95 (L): CA 56.012 56.012 55.872 0.140 RESID 95 (L): CB 42.122 42.122 42.307 -0.185 RESID 95 (L): H 7.849 7.849 7.595 0.254 RESID 96 (S): N 115.465 115.465 116.379 -0.914 RESID 96 (S): C 175.543 175.543 173.398 2.145 RESID 96 (S): CA 60.151 60.151 57.906 2.245 RESID 96 (S): H 8.349 8.349 8.288 0.061 RESID 97 (W): N 121.711 121.711 123.289 -1.578 RESID 97 (W): C 176.973 176.973 175.076 1.897 RESID 97 (W): CA 58.250 58.250 57.871 0.379 RESID 97 (W): CB 28.899 28.899 29.510 -0.611 RESID 97 (W): H 7.723 7.723 8.612 -0.889 RESID 98 (K): N 119.868 119.868 121.291 -1.423 RESID 98 (K): C 178.021 178.021 176.692 1.329 RESID 98 (K): CA 56.340 56.340 56.273 0.067 RESID 98 (K): CB 31.933 31.933 33.416 -1.483 RESID 98 (K): H 7.855 7.855 8.135 -0.280 RESID 99 (I): N 120.044 120.044 121.817 -1.773 RESID 99 (I): C 176.769 176.769 177.035 -0.266 RESID 99 (I): CA 62.758 62.758 63.419 -0.661 RESID 99 (I): CB 37.809 37.809 37.584 0.225 RESID 99 (I): H 8.069 8.069 7.991 0.078 RESID 100 (Q): C 176.315 176.315 175.013 1.302 RESID 100 (Q): CA 57.486 57.486 55.764 1.722 RESID 101 (T): N 109.873 109.873 112.077 -2.204 RESID 101 (T): C 174.664 174.664 173.865 0.799 RESID 101 (T): CA 61.709 61.709 61.381 0.328 RESID 101 (T): CB 69.290 69.290 69.739 -0.449 RESID 101 (T): H 7.508 7.508 8.260 -0.752 RESID 102 (L): N 124.434 124.434 125.765 -1.331 RESID 102 (L): C 174.681 174.681 176.277 -1.596 RESID 102 (L): CA 53.063 53.063 53.432 -0.369 RESID 102 (L): CB 41.139 41.139 40.500 0.639 RESID 102 (L): H 7.569 7.569 8.446 -0.877 RESID 103 (P): C 178.076 178.076 177.791 0.285 RESID 103 (P): CA 62.570 62.570 63.514 -0.944 RESID 103 (P): CB 31.534 31.534 32.403 -0.869 RESID 104 (S): N 119.929 119.929 117.512 2.417 RESID 104 (S): C 176.432 176.432 175.891 0.541 RESID 104 (S): CA 61.976 61.976 59.932 2.043 RESID 104 (S): CB 63.611 63.611 63.427 0.184 RESID 104 (S): H 8.784 8.784 8.345 0.439 RESID 105 (F): N 119.519 119.519 116.090 3.429 RESID 105 (F): C 176.852 176.852 174.088 2.764 RESID 105 (F): CA 60.162 60.162 58.998 1.163 RESID 105 (F): CB 38.455 38.455 38.471 -0.016 RESID 105 (F): H 8.620 8.620 8.051 0.569 RESID 106 (F): N 118.809 118.809 114.375 4.434 RESID 106 (F): C 176.741 176.741 175.382 1.359 RESID 106 (F): CA 61.421 61.421 57.950 3.470 RESID 106 (F): CB 38.788 38.788 36.442 2.346 RESID 106 (F): H 7.519 7.519 7.146 0.373 RESID 107 (F): N 117.382 117.382 123.064 -5.682 RESID 107 (F): C 177.771 177.771 176.735 1.036 RESID 107 (F): CA 61.099 61.099 61.594 -0.495 RESID 107 (F): CB 38.677 38.677 39.792 -1.115 RESID 107 (F): H 7.903 7.903 7.892 0.011 RESID 108 (G): N 105.340 105.340 106.791 -1.451 RESID 108 (G): C 174.574 174.574 176.093 -1.519 RESID 108 (G): CA 47.508 47.508 47.258 0.250 RESID 108 (G): H 8.351 8.351 9.049 -0.698 RESID 109 (M): N 119.831 119.831 119.550 0.281 RESID 109 (M): C 177.522 177.522 177.637 -0.115 RESID 109 (M): CA 58.658 58.658 57.086 1.572 RESID 109 (M): CB 32.106 32.106 31.163 0.943 RESID 109 (M): H 7.919 7.919 7.647 0.272 RESID 110 (L): N 119.908 119.908 119.189 0.719 RESID 110 (L): C 178.170 178.170 178.590 -0.420 RESID 110 (L): CA 57.941 57.941 57.318 0.623 RESID 110 (L): CB 41.055 41.055 40.821 0.235 RESID 110 (L): H 7.744 7.744 7.223 0.521 RESID 111 (L): N 116.594 116.594 119.794 -3.200 RESID 111 (L): C 178.960 178.960 178.221 0.739 RESID 111 (L): CA 57.366 57.366 57.787 -0.421 RESID 111 (L): CB 40.259 40.259 41.412 -1.153 RESID 111 (L): H 7.732 7.732 7.123 0.609 RESID 112 (A): N 121.020 121.020 119.987 1.033 RESID 112 (A): C 178.700 178.700 179.252 -0.552 RESID 112 (A): CA 55.432 55.432 54.800 0.632 RESID 112 (A): CB 18.214 18.214 18.184 0.030 RESID 112 (A): H 8.121 8.121 7.183 0.938 RESID 113 (F): N 118.369 118.369 115.725 2.644 RESID 113 (F): C 176.091 176.091 177.511 -1.420 RESID 113 (F): CA 61.388 61.388 58.178 3.210 RESID 113 (F): CB 39.688 39.688 37.429 2.259 RESID 113 (F): H 8.237 8.237 6.983 1.254 RESID 114 (L): N 114.214 114.214 119.552 -5.338 RESID 114 (L): C 177.038 177.038 177.844 -0.806 RESID 114 (L): CA 56.358 56.358 58.135 -1.777 RESID 114 (L): CB 42.716 42.716 42.029 0.687 RESID 114 (L): H 7.576 7.576 7.373 0.203 RESID 115 (W): N 112.667 112.667 116.270 -3.603 RESID 115 (W): C 180.163 180.163 178.126 2.037 RESID 115 (W): CA 55.930 55.930 59.090 -3.159 RESID 115 (W): H 8.542 8.542 7.105 1.437 RESID 116 (L): N 122.144 122.144 121.662 0.482 RESID 116 (L): C 175.953 175.953 176.667 -0.714 RESID 116 (L): CA 59.924 59.924 58.041 1.883 RESID 116 (L): CB 39.097 39.097 40.231 -1.134 RESID 116 (L): H 8.996 8.996 7.376 1.620 RESID 117 (P): C 174.220 174.220 177.418 -3.198 RESID 117 (P): CA 66.300 66.300 64.583 1.717 RESID 118 (A): N 110.603 110.603 119.688 -9.085 RESID 118 (A): C 177.162 177.162 177.548 -0.386 RESID 118 (A): CA 52.670 52.670 52.172 0.498 RESID 118 (A): CB 18.853 18.853 19.715 -0.862 RESID 118 (A): H 6.633 6.633 7.446 -0.813 RESID 119 (I): N 113.492 113.492 114.024 -0.532 RESID 119 (I): CA 63.703 63.703 62.766 0.937 RESID 119 (I): CB 39.605 39.605 36.764 2.841 RESID 119 (I): H 7.693 7.693 8.313 -0.620 RESID 121 (P): C 178.089 178.089 179.119 -1.030 RESID 121 (P): CA 66.004 66.004 65.897 0.107 RESID 122 (F): N 113.797 113.797 118.664 -4.867 RESID 122 (F): C 177.713 177.713 177.234 0.479 RESID 122 (F): CA 61.566 61.566 61.012 0.554 RESID 122 (F): CB 38.983 38.983 38.671 0.312 RESID 122 (F): H 6.846 6.846 8.224 -1.378 RESID 123 (A): N 121.512 121.512 121.120 0.392 RESID 123 (A): C 179.318 179.318 179.430 -0.112 RESID 123 (A): CA 54.975 54.975 54.997 -0.022 RESID 123 (A): CB 17.881 17.881 17.995 -0.114 RESID 123 (A): H 8.411 8.411 8.153 0.258 RESID 124 (G): N 104.093 104.093 106.848 -2.755 RESID 124 (G): C 175.410 175.410 176.051 -0.641 RESID 124 (G): CA 47.370 47.370 46.860 0.510 RESID 124 (G): H 8.455 8.455 8.122 0.333 RESID 125 (I): N 121.895 121.895 119.665 2.230 RESID 125 (I): C 178.329 178.329 177.628 0.701 RESID 125 (I): CA 64.412 64.412 63.940 0.472 RESID 125 (I): H 7.954 7.954 7.676 0.278 RESID 126 (A): N 122.768 122.768 122.588 0.180 RESID 126 (A): C 180.341 180.341 179.479 0.862 RESID 126 (A): CA 55.266 55.266 55.219 0.047 RESID 126 (A): CB 18.226 18.226 18.241 -0.015 RESID 126 (A): H 8.142 8.142 7.605 0.537 RESID 127 (I): N 116.752 116.752 114.902 1.850 RESID 127 (I): C 177.993 177.993 177.903 0.090 RESID 127 (I): CA 63.877 63.877 64.146 -0.269 RESID 127 (I): CB 37.657 37.657 37.260 0.397 RESID 127 (I): H 8.335 8.335 7.379 0.956 RESID 128 (S): N 116.351 116.351 116.282 0.069 RESID 128 (S): C 175.796 175.796 177.068 -1.272 RESID 128 (S): CA 61.818 61.818 61.149 0.669 RESID 128 (S): H 7.939 7.939 7.799 0.140 RESID 129 (Q): N 118.082 118.082 120.511 -2.429 RESID 129 (Q): C 177.419 177.419 177.605 -0.186 RESID 129 (Q): CA 57.106 57.106 58.278 -1.172 RESID 129 (Q): CB 28.631 28.631 28.545 0.086 RESID 129 (Q): H 7.943 7.943 7.540 0.403 RESID 130 (T): N 113.484 113.484 113.495 -0.011 RESID 130 (T): C 175.627 175.627 174.471 1.156 RESID 130 (T): CA 63.758 63.758 64.905 -1.147 RESID 130 (T): CB 69.182 69.182 69.103 0.079 RESID 130 (T): H 7.686 7.686 7.548 0.138 RESID 131 (L): N 121.347 121.347 120.322 1.025 RESID 131 (L): C 177.522 177.522 176.002 1.520 RESID 131 (L): CA 56.307 56.307 54.066 2.241 RESID 131 (L): CB 41.711 41.711 42.433 -0.722 RESID 131 (L): H 8.071 8.071 7.327 0.744 RESID 132 (L): N 118.162 118.162 121.290 -3.128 RESID 132 (L): C 177.461 177.461 176.173 1.288 RESID 132 (L): CA 55.264 55.264 54.773 0.491 RESID 132 (L): CB 41.613 41.613 42.187 -0.574 RESID 132 (L): H 7.810 7.810 8.324 -0.514 RESID 133 (S): N 114.244 114.244 113.857 0.387 RESID 133 (S): C 174.363 174.363 172.892 1.471 RESID 133 (S): CA 59.019 59.019 59.426 -0.407 RESID 133 (S): CB 64.634 64.634 63.440 1.194 RESID 133 (S): H 7.829 7.829 8.444 -0.615 RESID 134 (E): N 120.151 120.151 121.762 -1.611 RESID 134 (E): C 175.935 175.935 174.493 1.442 RESID 134 (E): CA 56.301 56.301 55.799 0.502 RESID 134 (E): CB 30.129 30.129 32.220 -2.091 RESID 134 (E): H 8.054 8.054 8.501 -0.447 RESID 135 (N): N 118.890 118.890 120.792 -1.902 RESID 135 (N): C 174.272 174.272 173.805 0.467 RESID 135 (N): CA 51.390 51.390 52.042 -0.652 RESID 135 (N): CB 39.129 39.129 38.750 0.379 RESID 135 (N): H 8.305 8.305 8.494 -0.189 RESID 136 (P): C 177.960 177.960 178.170 -0.210 RESID 136 (P): CA 64.530 64.530 65.623 -1.093 RESID 136 (P): CB 31.809 31.809 31.920 -0.111 RESID 137 (L): N 117.735 117.735 116.469 1.266 RESID 137 (L): C 179.217 179.217 179.377 -0.160 RESID 137 (L): CA 57.039 57.039 58.113 -1.074 RESID 137 (L): CB 40.799 40.799 41.038 -0.239 RESID 137 (L): H 8.248 8.248 8.157 0.091 RESID 138 (V): N 119.589 119.589 119.622 -0.033 RESID 138 (V): C 177.894 177.894 177.078 0.816 RESID 138 (V): CA 64.727 64.727 66.718 -1.991 RESID 138 (V): CB 31.347 31.347 31.456 -0.109 RESID 138 (V): H 7.483 7.483 7.559 -0.076 RESID 139 (M): N 119.431 119.431 119.854 -0.423 RESID 139 (M): C 177.988 177.988 177.909 0.079 RESID 139 (M): CA 57.403 57.403 59.422 -2.019 RESID 139 (M): CB 31.709 31.709 32.644 -0.935 RESID 139 (M): H 7.837 7.837 8.083 -0.246 RESID 140 (L): N 119.686 119.686 120.103 -0.417 RESID 140 (L): C 177.916 177.916 178.893 -0.977 RESID 140 (L): CA 56.877 56.877 57.799 -0.922 RESID 140 (L): CB 41.491 41.491 40.628 0.863 RESID 140 (L): H 7.926 7.926 8.830 -0.904 RESID 141 (S): N 114.167 114.167 114.904 -0.737 RESID 141 (S): C 176.030 176.030 177.198 -1.168 RESID 141 (S): CA 60.425 60.425 61.621 -1.196 RESID 141 (S): CB 63.956 63.956 63.243 0.713 RESID 141 (S): H 7.757 7.757 8.216 -0.459 RESID 142 (Y): N 121.679 121.679 121.581 0.098 RESID 142 (Y): C 177.659 177.659 178.440 -0.781 RESID 142 (Y): CA 59.673 59.673 58.743 0.930 RESID 142 (Y): CB 38.079 38.079 37.879 0.200 RESID 142 (Y): H 7.965 7.965 8.834 -0.869 RESID 143 (G): N 107.396 107.396 108.170 -0.774 RESID 143 (G): C 174.877 174.877 175.998 -1.121 RESID 143 (G): CA 46.343 46.343 47.318 -0.975 RESID 143 (G): H 8.177 8.177 9.017 -0.840 RESID 144 (L): N 120.477 120.477 122.687 -2.210 RESID 144 (L): C 178.504 178.504 178.876 -0.372 RESID 144 (L): CA 56.270 56.270 57.253 -0.983 RESID 144 (L): CB 41.662 41.662 41.785 -0.123 RESID 144 (L): H 8.055 8.055 7.481 0.574 RESID 145 (G): N 106.847 106.847 106.610 0.237 RESID 145 (G): C 175.375 175.375 175.849 -0.474 RESID 145 (G): CA 45.582 45.582 46.795 -1.213 RESID 145 (G): H 8.066 8.066 7.590 0.476 RESID 146 (M): N 120.376 120.376 121.649 -1.273 RESID 146 (M): C 176.663 176.663 178.157 -1.494 RESID 146 (M): CA 57.030 57.030 58.656 -1.626 RESID 146 (M): CB 30.720 30.720 32.773 -2.053 RESID 146 (M): H 8.157 8.157 8.747 -0.590 RESID 147 (A): N 123.038 123.038 121.225 1.813 RESID 147 (A): C 178.917 178.917 179.636 -0.719 RESID 147 (A): CA 54.201 54.201 55.415 -1.214 RESID 147 (A): CB 18.810 18.810 18.255 0.555 RESID 147 (A): H 8.336 8.336 8.434 -0.098 RESID 148 (V): N 117.795 117.795 115.739 2.056 RESID 148 (V): C 176.891 176.891 178.037 -1.146 RESID 148 (V): CA 64.157 64.157 65.783 -1.626 RESID 148 (V): CB 31.529 31.529 30.553 0.976 RESID 148 (V): H 7.908 7.908 7.410 0.498 RESID 149 (T): N 116.069 116.069 115.299 0.770 RESID 149 (T): C 176.054 176.054 176.301 -0.247 RESID 149 (T): CA 63.308 63.308 66.394 -3.086 RESID 149 (T): H 7.414 7.414 7.472 -0.058 RESID 150 (I): N 121.971 121.971 121.276 0.695 RESID 150 (I): C 177.715 177.715 176.680 1.035 RESID 150 (I): CA 64.319 64.319 63.355 0.964 RESID 150 (I): CB 36.628 36.628 37.815 -1.187 RESID 150 (I): H 8.772 8.772 7.783 0.989 RESID 151 (A): N 122.272 122.272 121.466 0.806 RESID 151 (A): C 180.370 180.370 179.370 1.000 RESID 151 (A): CA 55.336 55.336 55.432 -0.096 RESID 151 (A): CB 18.107 18.107 17.850 0.257 RESID 151 (A): H 8.163 8.163 7.702 0.461 RESID 152 (A): N 120.648 120.648 121.319 -0.671 RESID 152 (A): C 181.019 181.019 179.758 1.261 RESID 152 (A): CA 54.944 54.944 54.934 0.010 RESID 152 (A): CB 18.963 18.963 18.176 0.787 RESID 152 (A): H 7.877 7.877 7.557 0.320 RESID 153 (V): N 119.372 119.372 118.666 0.706 RESID 153 (V): C 178.197 178.197 177.876 0.321 RESID 153 (V): CA 66.289 66.289 65.044 1.245 RESID 153 (V): CB 30.770 30.770 31.052 -0.282 RESID 153 (V): H 8.118 8.118 7.459 0.659 RESID 154 (F): N 120.362 120.362 118.655 1.707 RESID 154 (F): C 177.733 177.733 176.892 0.841 RESID 154 (F): CA 61.412 61.412 61.398 0.014 RESID 154 (F): CB 38.465 38.465 38.160 0.305 RESID 154 (F): H 8.508 8.508 7.848 0.660 RESID 155 (K): N 118.894 118.894 117.349 1.545 RESID 155 (K): C 179.940 179.940 178.474 1.466 RESID 155 (K): CA 58.969 58.969 58.930 0.039 RESID 155 (K): CB 31.725 31.725 32.252 -0.527 RESID 155 (K): H 8.035 8.035 7.603 0.432 RESID 156 (M): N 118.853 118.853 119.183 -0.330 RESID 156 (M): C 179.245 179.245 177.878 1.367 RESID 156 (M): CA 58.518 58.518 57.662 0.856 RESID 156 (M): CB 31.912 31.912 30.965 0.948 RESID 156 (M): H 8.014 8.014 7.591 0.423 RESID 157 (G): N 108.239 108.239 105.487 2.752 RESID 157 (G): C 174.637 174.637 175.506 -0.869 RESID 157 (G): CA 47.204 47.204 47.066 0.138 RESID 157 (G): H 8.614 8.614 7.782 0.833 RESID 158 (E): N 122.902 122.902 120.391 2.511 RESID 158 (E): C 177.851 177.851 175.735 2.116 RESID 158 (E): CA 60.203 60.203 56.919 3.284 RESID 158 (E): CB 28.870 28.870 31.323 -2.453 RESID 158 (E): H 8.550 8.550 7.705 0.845 RESID 159 (K): N 117.932 117.932 117.043 0.889 RESID 159 (K): C 179.529 179.529 175.636 3.893 RESID 159 (K): CA 59.419 59.419 55.851 3.568 RESID 159 (K): CB 31.759 31.759 33.097 -1.338 RESID 159 (K): H 7.641 7.641 7.815 -0.174 RESID 160 (F): N 120.614 120.614 123.516 -2.902 RESID 160 (F): C 178.511 178.511 176.002 2.509 RESID 160 (F): CA 61.580 61.580 59.142 2.438 RESID 160 (F): CB 39.909 39.909 39.804 0.105 RESID 160 (F): H 8.026 8.026 8.176 -0.150 RESID 161 (V): N 119.870 119.870 119.620 0.250 RESID 161 (V): C 177.347 177.347 176.742 0.605 RESID 161 (V): CA 66.121 66.121 61.397 4.724 RESID 161 (V): CB 30.935 30.935 34.370 -3.435 RESID 161 (V): H 8.628 8.628 8.464 0.164 RESID 162 (K): N 116.237 116.237 123.928 -7.691 RESID 162 (K): C 179.197 179.197 175.671 3.526 RESID 162 (K): CA 60.037 60.037 58.784 1.253 RESID 162 (K): CB 31.333 31.333 32.490 -1.157 RESID 162 (K): H 7.843 7.843 8.833 -0.990 RESID 163 (A): N 119.197 119.197 115.355 3.842 RESID 163 (A): C 178.635 178.635 174.901 3.734 RESID 163 (A): CA 53.681 53.681 51.753 1.928 RESID 163 (A): CB 19.586 19.586 19.747 -0.161 RESID 163 (A): H 7.630 7.630 7.680 -0.050 RESID 164 (N): N 115.956 115.956 117.811 -1.855 RESID 164 (N): C 175.556 175.556 175.884 -0.328 RESID 164 (N): CA 52.267 52.267 53.338 -1.071 RESID 164 (N): CB 39.148 39.148 38.188 0.960 RESID 164 (N): H 7.326 7.326 8.270 -0.944 RESID 165 (F): N 121.612 121.612 125.825 -4.213 RESID 165 (F): C 177.069 177.069 176.637 0.432 RESID 165 (F): CA 62.921 62.921 60.599 2.322 RESID 165 (F): CB 39.427 39.427 39.225 0.202 RESID 165 (F): H 7.408 7.408 8.834 -1.426 RESID 166 (Q): N 117.147 117.147 119.300 -2.153 RESID 166 (Q): C 178.922 178.922 178.137 0.785 RESID 166 (Q): CA 59.262 59.262 58.735 0.527 RESID 166 (Q): CB 26.811 26.811 28.647 -1.836 RESID 166 (Q): H 8.605 8.605 8.168 0.437 RESID 167 (L): N 121.946 121.946 118.227 3.719 RESID 167 (L): C 178.863 178.863 178.809 0.054 RESID 167 (L): CA 58.039 58.039 57.298 0.741 RESID 167 (L): CB 41.130 41.130 41.428 -0.298 RESID 167 (L): H 7.892 7.892 8.042 -0.150 RESID 168 (I): N 118.751 118.751 117.080 1.671 RESID 168 (I): C 179.908 179.908 177.959 1.949 RESID 168 (I): CA 63.886 63.886 63.680 0.206 RESID 168 (I): CB 36.170 36.170 37.216 -1.046 RESID 168 (I): H 8.065 8.065 7.465 0.600 RESID 169 (R): N 125.851 125.851 120.732 5.119 RESID 169 (R): C 177.579 177.579 177.543 0.036 RESID 169 (R): CA 60.306 60.306 58.714 1.592 RESID 169 (R): CB 29.224 29.224 29.080 0.144 RESID 169 (R): H 8.995 8.995 7.634 1.361 RESID 170 (K): N 119.586 119.586 119.070 0.516 RESID 170 (K): C 178.584 178.584 178.624 -0.040 RESID 170 (K): CA 60.293 60.293 59.195 1.098 RESID 170 (K): CB 32.530 32.530 31.447 1.083 RESID 170 (K): H 7.663 7.663 7.592 0.071 RESID 171 (V): N 118.348 118.348 115.099 3.249 RESID 171 (V): C 177.478 177.478 177.413 0.065 RESID 171 (V): CA 66.641 66.641 65.752 0.888 RESID 171 (V): CB 31.565 31.565 31.096 0.469 RESID 171 (V): H 8.515 8.515 7.452 1.063 RESID 172 (T): N 115.172 115.172 114.790 0.382 RESID 172 (T): C 176.320 176.320 176.391 -0.071 RESID 172 (T): H 8.416 8.416 7.623 0.793 RESID 173 (G): N 108.801 108.801 108.164 0.637 RESID 173 (G): C 174.138 174.138 175.298 -1.160 RESID 173 (G): CA 47.769 47.769 46.692 1.077 RESID 173 (G): H 8.505 8.505 7.670 0.835 RESID 174 (A): N 123.573 123.573 124.327 -0.754 RESID 174 (A): C 178.782 178.782 179.083 -0.301 RESID 174 (A): CA 55.604 55.604 54.746 0.858 RESID 174 (A): CB 18.778 18.778 18.514 0.265 RESID 174 (A): H 8.038 8.038 7.302 0.736 RESID 175 (I): N 118.501 118.501 119.381 -0.880 RESID 175 (I): C 178.247 178.247 177.821 0.426 RESID 175 (I): CA 65.412 65.412 64.366 1.046 RESID 175 (I): CB 37.671 37.671 38.112 -0.441 RESID 175 (I): H 7.897 7.897 7.431 0.466 RESID 176 (V): N 120.104 120.104 118.846 1.258 RESID 176 (V): C 177.945 177.945 177.908 0.037 RESID 176 (V): CA 67.761 67.761 66.536 1.225 RESID 176 (V): CB 30.662 30.662 31.649 -0.987 RESID 176 (V): H 8.321 8.321 7.647 0.674 RESID 177 (L): N 118.561 118.561 118.616 -0.055 RESID 177 (L): C 178.563 178.563 178.608 -0.045 RESID 177 (L): CA 58.094 58.094 57.883 0.211 RESID 177 (L): CB 41.061 41.061 40.902 0.159 RESID 177 (L): H 8.097 8.097 7.304 0.793 RESID 178 (L): N 120.868 120.868 119.898 0.970 RESID 178 (L): C 178.524 178.524 178.146 0.378 RESID 178 (L): CA 57.767 57.767 57.692 0.075 RESID 178 (L): CB 40.886 40.886 41.370 -0.484 RESID 178 (L): H 8.229 8.229 7.477 0.752 RESID 179 (Y): N 119.355 119.355 118.540 0.815 RESID 179 (Y): C 180.059 180.059 177.380 2.679 RESID 179 (Y): CA 63.844 63.844 60.514 3.330 RESID 179 (Y): CB 39.508 39.508 38.022 1.486 RESID 179 (Y): H 8.759 8.759 7.614 1.145 RESID 180 (L): N 118.984 118.984 119.066 -0.082 RESID 180 (L): C 179.079 179.079 179.244 -0.165 RESID 180 (L): CA 58.879 58.879 57.365 1.514 RESID 180 (L): CB 41.899 41.899 40.549 1.350 RESID 180 (L): H 8.315 8.315 7.596 0.719 RESID 181 (A): N 121.826 121.826 122.138 -0.312 RESID 181 (A): C 180.009 180.009 179.898 0.111 RESID 181 (A): CA 55.700 55.700 55.040 0.660 RESID 181 (A): CB 17.713 17.713 18.614 -0.902 RESID 181 (A): H 8.480 8.480 7.910 0.570 RESID 182 (Y): N 118.039 118.039 118.389 -0.350 RESID 182 (Y): CA 59.038 59.038 61.607 -2.569 RESID 182 (Y): H 8.856 8.856 7.800 1.056 RESID 183 (F): N 124.769 124.769 118.337 6.432 RESID 183 (F): CA 63.566 63.566 59.803 3.763 RESID 183 (F): H 9.764 9.764 7.601 2.163 N HA C CA CB H RESID 5 (F): 3.122 ----- ----- 0.967 1.331 -0.049 RESID 6 (A): ----- ----- 0.629 1.573 0.564 2.245 RESID 7 (L): -3.231 ----- 1.406 0.083 -1.684 1.362 RESID 8 (G): 3.321 ----- 0.106 -0.717 ----- 0.289 RESID 9 (I): 0.484 ----- 0.497 1.371 -0.175 0.562 RESID 10 (L): -2.595 ----- 0.631 0.125 0.384 0.425 RESID 11 (S): 0.092 ----- ----- 0.772 0.248 0.547 RESID 12 (V): 0.242 ----- -0.703 -1.064 -0.288 0.533 RESID 13 (F): -4.267 ----- 1.397 -1.600 0.544 -0.398 RESID 14 (S): 2.696 ----- ----- ----- ----- 0.243 RESID 15 (P): ----- ----- 1.564 3.110 ----- ----- RESID 16 (A): -4.251 ----- 1.200 0.993 0.893 -0.371 RESID 17 (V): -7.387 ----- ----- 1.937 0.204 -0.797 RESID 18 (L): -2.189 ----- ----- 0.196 1.393 -0.326 RESID 19 (P): ----- ----- 0.619 1.420 ----- ----- RESID 20 (V): -5.038 ----- 2.217 -0.978 0.151 -0.447 RESID 21 (V): 0.126 ----- ----- 4.093 ----- -0.194 RESID 24 (I): ----- ----- -0.302 ----- ----- ----- RESID 25 (F): -7.283 ----- 1.049 0.970 ----- -0.956 RESID 26 (A): -4.286 ----- ----- ----- -2.325 -0.536 RESID 27 (G): 2.675 ----- 1.908 0.669 ----- -0.608 RESID 28 (S): 1.716 ----- 1.317 1.396 -1.345 -0.145 RESID 34 (D): ----- ----- -0.527 -0.370 ----- ----- RESID 35 (A): -0.863 ----- -0.622 0.587 0.547 0.602 RESID 36 (F): 0.040 ----- -0.678 -0.158 -0.084 0.677 RESID 37 (L): -0.873 ----- 1.490 0.329 -1.026 0.993 RESID 38 (I): 0.350 ----- 0.436 0.368 -1.347 0.522 RESID 39 (V): 0.180 ----- 1.604 0.906 -0.616 0.655 RESID 40 (A): 3.856 ----- -0.490 0.485 -1.335 1.764 RESID 41 (G): -0.077 ----- 0.177 0.262 ----- 0.602 RESID 42 (L): 8.347 ----- -0.813 0.956 0.926 1.116 RESID 46 (M): -0.637 ----- 1.020 -1.622 ----- 0.895 RESID 47 (L): -3.751 -0.205 0.401 -0.422 -0.028 0.441 RESID 48 (I): 2.328 ----- 1.657 2.137 1.260 0.563 RESID 49 (L): 2.266 ----- 0.810 0.876 -0.327 1.075 RESID 50 (G): 1.884 ----- 2.238 1.038 ----- 1.852 RESID 51 (Y): 6.304 ----- 2.203 5.218 0.090 0.971 RESID 52 (T): -2.183 ----- 2.770 4.737 ----- 0.734 RESID 53 (A): -6.611 ----- 2.164 4.666 -2.293 0.887 RESID 54 (S): -1.404 ----- 2.484 -3.848 ----- -0.727 RESID 55 (L): 3.528 ----- 4.178 2.033 -1.315 0.746 RESID 56 (F): -6.121 ----- 2.925 3.295 -0.476 0.037 RESID 57 (F): -1.809 ----- -1.089 1.212 4.568 1.168 RESID 58 (G): 1.111 ----- -1.922 -1.869 ----- -0.890 RESID 59 (F): 6.530 ----- -0.507 2.271 2.391 1.149 RESID 60 (F): -4.918 ----- 0.789 -0.476 -0.919 0.539 RESID 61 (R): 0.456 ----- -0.688 0.987 -1.287 -0.220 RESID 62 (V): 0.259 ----- -0.741 1.393 -0.999 0.217 RESID 63 (V): -1.861 ----- -0.549 1.300 -0.139 -0.761 RESID 64 (A): -1.947 ----- 0.022 0.664 0.246 0.518 RESID 65 (M): -0.832 ----- -0.369 -0.676 -1.305 0.395 RESID 66 (L): ----- ----- 0.328 0.351 ----- ----- RESID 67 (F): -2.208 ----- -0.197 1.046 0.203 0.435 RESID 68 (L): 0.291 ----- 0.610 1.000 -0.366 0.399 RESID 71 (F): 2.311 ----- 0.480 -0.496 ----- 0.257 RESID 72 (A): -1.383 ----- -0.401 0.825 -0.496 0.964 RESID 73 (L): -3.852 ----- 2.237 0.703 0.150 0.293 RESID 74 (I): 2.472 ----- 0.704 1.572 -0.363 0.919 RESID 75 (L): -0.419 ----- -1.466 -0.460 -0.064 0.572 RESID 76 (L): -0.475 ----- -1.204 -2.003 1.009 0.076 RESID 77 (S): 1.958 ----- -0.807 -1.485 1.151 -0.359 RESID 78 (D): 1.114 ----- -0.276 -1.539 0.337 0.551 RESID 79 (E): -0.870 ----- 1.162 -0.114 -2.381 -0.208 RESID 80 (L): -1.957 ----- 2.146 -0.576 0.913 -0.379 RESID 81 (D): 0.507 ----- 2.088 2.236 -0.541 -0.009 RESID 82 (E): 7.122 ----- 1.012 3.507 -1.803 0.408 RESID 83 (K): 1.303 ----- 2.120 0.751 0.051 -0.207 RESID 84 (V): 2.183 ----- 0.266 -0.719 -0.336 -0.162 RESID 85 (S): 0.274 ----- 0.746 0.350 0.793 -0.335 RESID 86 (I): 5.357 ----- 1.518 0.411 0.364 0.000 RESID 87 (F): -0.203 ----- 1.171 0.340 0.854 0.034 RESID 88 (A): -0.580 ----- 0.566 0.799 1.180 0.710 RESID 89 (S): -0.504 ----- 0.737 0.602 0.340 0.604 RESID 90 (R): 0.939 ----- 0.985 -0.714 0.070 -0.405 RESID 91 (M): 0.697 ----- -0.671 -2.801 0.757 0.368 RESID 92 (T): -6.162 ----- -0.001 -1.735 ----- 0.337 RESID 93 (S): 1.078 ----- 0.274 -0.859 -0.144 -0.045 RESID 94 (G): 3.419 ----- 0.586 0.841 ----- 0.394 RESID 95 (L): 1.225 ----- 1.756 0.140 -0.185 0.254 RESID 96 (S): -0.914 ----- 2.145 2.245 ----- 0.061 RESID 97 (W): -1.578 ----- 1.897 0.379 -0.611 -0.889 RESID 98 (K): -1.423 ----- 1.329 0.067 -1.483 -0.280 RESID 99 (I): -1.773 ----- -0.266 -0.661 0.225 0.078 RESID 100 (Q): ----- ----- 1.302 1.722 ----- ----- RESID 101 (T): -2.204 ----- 0.799 0.328 -0.449 -0.752 RESID 102 (L): -1.331 ----- -1.596 -0.369 0.639 -0.877 RESID 103 (P): ----- ----- 0.285 -0.944 -0.869 ----- RESID 104 (S): 2.417 ----- 0.541 2.043 0.184 0.439 RESID 105 (F): 3.429 ----- 2.764 1.163 -0.016 0.569 RESID 106 (F): 4.434 ----- 1.359 3.470 2.346 0.373 RESID 107 (F): -5.682 ----- 1.036 -0.495 -1.115 0.011 RESID 108 (G): -1.451 ----- -1.519 0.250 ----- -0.698 RESID 109 (M): 0.281 ----- -0.115 1.572 0.943 0.272 RESID 110 (L): 0.719 ----- -0.420 0.623 0.235 0.521 RESID 111 (L): -3.200 ----- 0.739 -0.421 -1.153 0.609 RESID 112 (A): 1.033 ----- -0.552 0.632 0.030 0.938 RESID 113 (F): 2.644 ----- -1.420 3.210 2.259 1.254 RESID 114 (L): -5.338 ----- -0.806 -1.777 0.687 0.203 RESID 115 (W): -3.603 ----- 2.037 -3.159 ----- 1.437 RESID 116 (L): 0.482 ----- -0.714 1.883 -1.134 1.620 RESID 117 (P): ----- ----- -3.198 1.717 ----- ----- RESID 118 (A): -9.085 ----- -0.386 0.498 -0.862 -0.813 RESID 119 (I): -0.532 ----- ----- 0.937 2.841 -0.620 RESID 121 (P): ----- ----- -1.030 0.107 ----- ----- RESID 122 (F): -4.867 ----- 0.479 0.554 0.312 -1.378 RESID 123 (A): 0.392 ----- -0.112 -0.022 -0.114 0.258 RESID 124 (G): -2.755 ----- -0.641 0.510 ----- 0.333 RESID 125 (I): 2.230 ----- 0.701 0.472 ----- 0.278 RESID 126 (A): 0.180 ----- 0.862 0.047 -0.015 0.537 RESID 127 (I): 1.850 ----- 0.090 -0.269 0.397 0.956 RESID 128 (S): 0.069 ----- -1.272 0.669 ----- 0.140 RESID 129 (Q): -2.429 ----- -0.186 -1.172 0.086 0.403 RESID 130 (T): -0.011 ----- 1.156 -1.147 0.079 0.138 RESID 131 (L): 1.025 ----- 1.520 2.241 -0.722 0.744 RESID 132 (L): -3.128 ----- 1.288 0.491 -0.574 -0.514 RESID 133 (S): 0.387 ----- 1.471 -0.407 1.194 -0.615 RESID 134 (E): -1.611 ----- 1.442 0.502 -2.091 -0.447 RESID 135 (N): -1.902 ----- 0.467 -0.652 0.379 -0.189 RESID 136 (P): ----- ----- -0.210 -1.093 -0.111 ----- RESID 137 (L): 1.266 ----- -0.160 -1.074 -0.239 0.091 RESID 138 (V): -0.033 ----- 0.816 -1.991 -0.109 -0.076 RESID 139 (M): -0.423 ----- 0.079 -2.019 -0.935 -0.246 RESID 140 (L): -0.417 ----- -0.977 -0.922 0.863 -0.904 RESID 141 (S): -0.737 ----- -1.168 -1.196 0.713 -0.459 RESID 142 (Y): 0.098 ----- -0.781 0.930 0.200 -0.869 RESID 143 (G): -0.774 ----- -1.121 -0.975 ----- -0.840 RESID 144 (L): -2.210 ----- -0.372 -0.983 -0.123 0.574 RESID 145 (G): 0.237 ----- -0.474 -1.213 ----- 0.476 RESID 146 (M): -1.273 ----- -1.494 -1.626 -2.053 -0.590 RESID 147 (A): 1.813 ----- -0.719 -1.214 0.555 -0.098 RESID 148 (V): 2.056 ----- -1.146 -1.626 0.976 0.498 RESID 149 (T): 0.770 ----- -0.247 -3.086 ----- -0.058 RESID 150 (I): 0.695 ----- 1.035 0.964 -1.187 0.989 RESID 151 (A): 0.806 ----- 1.000 -0.096 0.257 0.461 RESID 152 (A): -0.671 ----- 1.261 0.010 0.787 0.320 RESID 153 (V): 0.706 ----- 0.321 1.245 -0.282 0.659 RESID 154 (F): 1.707 ----- 0.841 0.014 0.305 0.660 RESID 155 (K): 1.545 ----- 1.466 0.039 -0.527 0.432 RESID 156 (M): -0.330 ----- 1.367 0.856 0.948 0.423 RESID 157 (G): 2.752 ----- -0.869 0.138 ----- 0.833 RESID 158 (E): 2.511 ----- 2.116 3.284 -2.453 0.845 RESID 159 (K): 0.889 ----- 3.893 3.568 -1.338 -0.174 RESID 160 (F): -2.902 ----- 2.509 2.438 0.105 -0.150 RESID 161 (V): 0.250 ----- 0.605 4.724 -3.435 0.164 RESID 162 (K): -7.691 ----- 3.526 1.253 -1.157 -0.990 RESID 163 (A): 3.842 ----- 3.734 1.928 -0.161 -0.050 RESID 164 (N): -1.855 ----- -0.328 -1.071 0.960 -0.944 RESID 165 (F): -4.213 ----- 0.432 2.322 0.202 -1.426 RESID 166 (Q): -2.153 ----- 0.785 0.527 -1.836 0.437 RESID 167 (L): 3.719 ----- 0.054 0.741 -0.298 -0.150 RESID 168 (I): 1.671 ----- 1.949 0.206 -1.046 0.600 RESID 169 (R): 5.119 ----- 0.036 1.592 0.144 1.361 RESID 170 (K): 0.516 ----- -0.040 1.098 1.083 0.071 RESID 171 (V): 3.249 ----- 0.065 0.888 0.469 1.063 RESID 172 (T): 0.382 ----- -0.071 ----- ----- 0.793 RESID 173 (G): 0.637 ----- -1.160 1.077 ----- 0.835 RESID 174 (A): -0.754 ----- -0.301 0.858 0.265 0.736 RESID 175 (I): -0.880 ----- 0.426 1.046 -0.441 0.466 RESID 176 (V): 1.258 ----- 0.037 1.225 -0.987 0.674 RESID 177 (L): -0.055 ----- -0.045 0.211 0.159 0.793 RESID 178 (L): 0.970 ----- 0.378 0.075 -0.484 0.752 RESID 179 (Y): 0.815 ----- 2.679 3.330 1.486 1.145 RESID 180 (L): -0.082 ----- -0.165 1.514 1.350 0.719 RESID 181 (A): -0.312 ----- 0.111 0.660 -0.902 0.570 RESID 182 (Y): -0.350 ----- ----- -2.569 ----- 1.056 RESID 183 (F): 6.432 ----- ----- 3.763 ----- 2.163 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 156 Average Difference: 0.173 +/- 2.913 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 1 Average Difference: 0.205 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 157 Average Difference: -0.499 +/- 1.239 ppm DATA CS_STAT_INFO CA RMS: 1.646 ppm Count: 163 Average Difference: -0.489 +/- 1.576 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 131 Average Difference: 0.067 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 157 Average Difference: -0.259 +/- 0.676 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 122.293 -0.760 RESID 4 (A): C 177.632 177.632 178.860 -1.228 RESID 4 (A): CA 55.117 55.117 55.099 0.018 RESID 4 (A): CB 18.448 18.448 17.876 0.572 RESID 4 (A): H 7.977 7.977 8.013 -0.036 RESID 5 (F): N 119.988 119.988 118.653 1.335 RESID 5 (F): CA 60.759 60.759 60.116 0.643 RESID 5 (F): CB 39.221 39.221 38.731 0.490 RESID 5 (F): H 8.210 8.210 8.164 0.046 RESID 6 (A): C 179.794 179.794 179.171 0.623 RESID 6 (A): CA 55.619 55.619 54.860 0.759 RESID 6 (A): CB 17.911 17.911 17.925 -0.014 RESID 6 (A): H 8.417 8.417 7.804 0.613 RESID 7 (L): N 115.852 115.852 118.775 -2.923 RESID 7 (L): C 180.196 180.196 178.911 1.285 RESID 7 (L): CA 57.528 57.528 57.752 -0.223 RESID 7 (L): CB 40.060 40.060 41.283 -1.224 RESID 7 (L): H 8.741 8.741 7.413 1.328 RESID 8 (G): N 110.199 110.199 106.601 3.598 RESID 8 (G): C 176.430 176.430 176.224 0.206 RESID 8 (G): CA 46.960 46.960 47.176 -0.216 RESID 8 (G): H 8.179 8.179 7.541 0.638 RESID 9 (I): N 122.346 122.346 120.691 1.655 RESID 9 (I): C 178.143 178.143 177.888 0.255 RESID 9 (I): CA 65.048 65.048 62.015 3.033 RESID 9 (I): CB 36.841 36.841 36.337 0.503 RESID 9 (I): H 7.788 7.788 6.621 1.167 RESID 10 (L): N 117.560 117.560 119.902 -2.342 RESID 10 (L): C 179.501 179.501 178.444 1.057 RESID 10 (L): CA 58.068 58.068 57.931 0.137 RESID 10 (L): CB 40.776 40.776 41.374 -0.598 RESID 10 (L): H 8.044 8.044 7.474 0.570 RESID 11 (S): N 113.830 113.830 113.901 -0.071 RESID 11 (S): CA 61.769 61.769 60.972 0.797 RESID 11 (S): CB 63.395 63.395 62.849 0.546 RESID 11 (S): H 8.140 8.140 7.625 0.515 RESID 12 (V): N 121.343 121.343 121.391 -0.048 RESID 12 (V): C 176.753 176.753 177.299 -0.546 RESID 12 (V): CA 64.583 64.583 65.167 -0.584 RESID 12 (V): CB 31.067 31.067 31.937 -0.870 RESID 12 (V): H 7.587 7.587 7.515 0.072 RESID 13 (F): N 115.225 115.225 118.580 -3.355 RESID 13 (F): C 177.349 177.349 176.085 1.264 RESID 13 (F): CA 58.730 58.730 60.316 -1.586 RESID 13 (F): CB 39.785 39.785 39.230 0.555 RESID 13 (F): H 7.474 7.474 7.759 -0.285 RESID 14 (S): N 116.075 116.075 112.467 3.608 RESID 14 (S): H 7.955 7.955 7.739 0.216 RESID 15 (P): C 177.590 177.590 176.025 1.565 RESID 15 (P): CA 65.464 65.464 62.431 3.033 RESID 16 (A): N 116.288 116.288 120.222 -3.934 RESID 16 (A): C 177.563 177.563 176.401 1.162 RESID 16 (A): CA 53.010 53.010 51.599 1.411 RESID 16 (A): CB 19.975 19.975 20.491 -0.516 RESID 16 (A): H 7.455 7.455 7.878 -0.423 RESID 17 (V): N 112.072 112.072 121.838 -9.766 RESID 17 (V): CA 63.117 63.117 63.270 -0.153 RESID 17 (V): CB 33.209 33.209 31.074 2.135 RESID 17 (V): H 7.525 7.525 8.278 -0.753 RESID 18 (L): N 121.205 121.205 129.810 -8.605 RESID 18 (L): CA 58.971 58.971 59.232 -0.261 RESID 18 (L): CB 41.161 41.161 38.193 2.968 RESID 18 (L): H 8.191 8.191 8.453 -0.262 RESID 19 (P): C 177.697 177.697 177.482 0.215 RESID 19 (P): CA 65.181 65.181 63.948 1.233 RESID 20 (V): N 111.723 111.723 117.840 -6.117 RESID 20 (V): C 177.137 177.137 176.612 0.525 RESID 20 (V): CA 62.494 62.494 63.730 -1.236 RESID 20 (V): CB 31.677 31.677 31.349 0.328 RESID 20 (V): H 7.571 7.571 8.216 -0.645 RESID 21 (V): N 121.705 121.705 112.674 9.031 RESID 21 (V): CA 68.305 68.305 65.700 2.605 RESID 21 (V): H 7.732 7.732 8.693 -0.961 RESID 24 (I): C 174.359 174.359 175.145 -0.786 RESID 25 (F): N 120.132 120.132 114.189 5.943 RESID 25 (F): C 175.945 175.945 174.896 1.049 RESID 25 (F): CA 60.544 60.544 58.441 2.103 RESID 25 (F): H 8.082 8.082 7.852 0.230 RESID 26 (A): N 121.341 121.341 120.786 0.555 RESID 26 (A): CB 19.784 19.784 21.468 -1.684 RESID 26 (A): H 7.539 7.539 8.225 -0.686 RESID 27 (G): N 107.530 107.530 105.306 2.224 RESID 27 (G): C 174.252 174.252 172.124 2.128 RESID 27 (G): CA 45.474 45.474 44.711 0.763 RESID 27 (G): H 7.997 7.997 8.496 -0.499 RESID 28 (S): N 116.299 116.299 114.318 1.981 RESID 28 (S): C 175.759 175.759 173.799 1.960 RESID 28 (S): CA 58.526 58.526 57.696 0.830 RESID 28 (S): CB 64.373 64.373 64.691 -0.318 RESID 28 (S): H 8.115 8.115 8.266 -0.151 RESID 34 (D): C 177.621 177.621 178.425 -0.804 RESID 34 (D): CA 57.082 57.082 57.077 0.005 RESID 35 (A): N 120.662 120.662 122.401 -1.739 RESID 35 (A): C 179.168 179.168 179.654 -0.486 RESID 35 (A): CA 55.459 55.459 54.860 0.599 RESID 35 (A): CB 18.819 18.819 18.209 0.611 RESID 35 (A): H 8.090 8.090 7.593 0.497 RESID 36 (F): N 117.638 117.638 116.683 0.955 RESID 36 (F): C 177.057 177.057 178.069 -1.012 RESID 36 (F): CA 61.472 61.472 61.395 0.077 RESID 36 (F): CB 38.860 38.860 38.307 0.553 RESID 36 (F): H 8.227 8.227 7.594 0.633 RESID 37 (L): N 119.312 119.312 119.977 -0.665 RESID 37 (L): C 179.798 179.798 178.947 0.851 RESID 37 (L): CA 58.181 58.181 58.558 -0.377 RESID 37 (L): CB 40.835 40.835 41.585 -0.750 RESID 37 (L): H 8.588 8.588 7.756 0.832 RESID 38 (I): N 119.057 119.057 119.754 -0.697 RESID 38 (I): C 177.597 177.597 177.831 -0.234 RESID 38 (I): CA 64.827 64.827 64.903 -0.076 RESID 38 (I): CB 36.321 36.321 38.180 -1.859 RESID 38 (I): H 7.932 7.932 7.552 0.380 RESID 39 (V): N 118.758 118.758 117.365 1.393 RESID 39 (V): C 179.533 179.533 177.786 1.747 RESID 39 (V): CA 66.687 66.687 66.124 0.563 RESID 39 (V): CB 30.598 30.598 31.431 -0.834 RESID 39 (V): H 7.922 7.922 7.706 0.216 RESID 40 (A): N 125.385 125.385 122.573 2.812 RESID 40 (A): C 179.200 179.200 179.733 -0.533 RESID 40 (A): CA 55.283 55.283 54.947 0.336 RESID 40 (A): CB 17.197 17.197 18.618 -1.421 RESID 40 (A): H 9.091 9.091 7.844 1.247 RESID 41 (G): N 106.978 106.978 106.176 0.802 RESID 41 (G): C 176.171 176.171 175.771 0.400 RESID 41 (G): CA 47.322 47.322 47.110 0.212 RESID 41 (G): H 8.565 8.565 8.219 0.346 RESID 42 (L): N 126.914 126.914 121.665 5.249 RESID 42 (L): C 178.119 178.119 178.110 0.009 RESID 42 (L): CA 58.523 58.523 58.040 0.483 RESID 42 (L): CB 42.125 42.125 41.587 0.538 RESID 42 (L): H 8.573 8.573 7.650 0.923 RESID 46 (M): N 121.710 121.710 123.300 -1.590 RESID 46 (M): C 179.540 179.540 177.765 1.775 RESID 46 (M): CA 55.968 55.968 58.723 -2.755 RESID 46 (M): H 8.589 8.589 8.471 0.118 RESID 47 (L): N 117.448 117.448 120.376 -2.928 RESID 47 (L): HA 3.992 3.992 4.121 -0.129 RESID 47 (L): C 179.082 179.082 178.691 0.391 RESID 47 (L): CA 58.157 58.157 58.101 0.056 RESID 47 (L): CB 41.858 41.858 41.874 -0.016 RESID 47 (L): H 8.769 8.769 8.035 0.734 RESID 48 (I): N 117.500 117.500 117.851 -0.351 RESID 48 (I): C 180.298 180.298 178.335 1.963 RESID 48 (I): CA 65.627 65.627 64.260 1.367 RESID 48 (I): CB 37.839 37.839 37.393 0.446 RESID 48 (I): H 8.093 8.093 7.312 0.781 RESID 49 (L): N 123.708 123.708 119.549 4.159 RESID 49 (L): C 179.721 179.721 179.217 0.504 RESID 49 (L): CA 58.788 58.788 57.502 1.286 RESID 49 (L): CB 40.761 40.761 41.913 -1.152 RESID 49 (L): H 8.833 8.833 7.645 1.188 RESID 50 (G): N 109.284 109.284 107.270 2.014 RESID 50 (G): C 176.937 176.937 175.295 1.642 RESID 50 (G): CA 47.821 47.821 47.111 0.710 RESID 50 (G): H 9.658 9.658 7.694 1.964 RESID 51 (Y): N 125.640 125.640 123.833 1.807 RESID 51 (Y): C 177.102 177.102 174.622 2.480 RESID 51 (Y): CA 61.948 61.948 56.261 5.687 RESID 51 (Y): CB 38.871 38.871 37.382 1.489 RESID 51 (Y): H 8.795 8.795 7.730 1.065 RESID 52 (T): N 116.273 116.273 117.286 -1.013 RESID 52 (T): C 176.969 176.969 174.202 2.767 RESID 52 (T): CA 67.972 67.972 62.617 5.355 RESID 52 (T): H 8.456 8.456 7.664 0.792 RESID 53 (A): N 122.122 122.122 129.030 -6.908 RESID 53 (A): C 179.907 179.907 177.754 2.153 RESID 53 (A): CA 55.722 55.722 51.191 4.531 RESID 53 (A): CB 18.786 18.786 19.965 -1.179 RESID 53 (A): H 9.058 9.058 7.849 1.209 RESID 54 (S): N 115.434 115.434 113.556 1.878 RESID 54 (S): C 176.433 176.433 174.745 1.688 RESID 54 (S): CA 55.828 55.828 58.230 -2.402 RESID 54 (S): H 8.040 8.040 8.162 -0.122 RESID 55 (L): N 123.045 123.045 121.910 1.135 RESID 55 (L): C 178.789 178.789 176.170 2.619 RESID 55 (L): CA 57.633 57.633 55.955 1.678 RESID 55 (L): CB 41.293 41.293 38.824 2.470 RESID 55 (L): H 8.255 8.255 8.367 -0.112 RESID 56 (F): N 114.426 114.426 125.648 -11.222 RESID 56 (F): C 177.507 177.507 175.233 2.274 RESID 56 (F): CA 61.068 61.068 58.428 2.640 RESID 56 (F): CB 40.107 40.107 40.931 -0.824 RESID 56 (F): H 7.590 7.590 8.495 -0.905 RESID 57 (F): N 114.701 114.701 117.496 -2.795 RESID 57 (F): C 176.203 176.203 177.049 -0.846 RESID 57 (F): CA 58.503 58.503 57.957 0.546 RESID 57 (F): CB 41.114 41.114 38.942 2.172 RESID 57 (F): H 8.514 8.514 8.494 0.020 RESID 58 (G): N 111.041 111.041 111.349 -0.308 RESID 58 (G): C 174.240 174.240 176.495 -2.255 RESID 58 (G): CA 44.827 44.827 47.239 -2.412 RESID 58 (G): H 7.998 7.998 8.917 -0.919 RESID 59 (F): N 127.950 127.950 122.807 5.143 RESID 59 (F): C 176.612 176.612 176.575 0.037 RESID 59 (F): CA 61.598 61.598 58.951 2.647 RESID 59 (F): CB 40.870 40.870 39.157 1.712 RESID 59 (F): H 9.105 9.105 8.260 0.845 RESID 60 (F): N 114.868 114.868 119.578 -4.710 RESID 60 (F): C 177.989 177.989 176.812 1.177 RESID 60 (F): CA 61.517 61.517 61.623 -0.106 RESID 60 (F): CB 38.248 38.248 39.240 -0.993 RESID 60 (F): H 8.796 8.796 8.344 0.452 RESID 61 (R): N 118.812 118.812 118.371 0.441 RESID 61 (R): C 177.813 177.813 178.296 -0.483 RESID 61 (R): CA 60.497 60.497 58.655 1.842 RESID 61 (R): CB 28.915 28.915 29.382 -0.467 RESID 61 (R): H 7.600 7.600 7.654 -0.054 RESID 62 (V): N 119.157 119.157 119.145 0.012 RESID 62 (V): C 177.670 177.670 177.355 0.315 RESID 62 (V): CA 66.749 66.749 65.110 1.639 RESID 62 (V): CB 30.306 30.306 31.788 -1.482 RESID 62 (V): H 7.679 7.679 7.316 0.363 RESID 63 (V): N 117.999 117.999 118.277 -0.278 RESID 63 (V): C 177.639 177.639 178.364 -0.725 RESID 63 (V): CA 66.836 66.836 64.841 1.994 RESID 63 (V): CB 30.496 30.496 30.241 0.255 RESID 63 (V): H 7.429 7.429 7.300 0.129 RESID 64 (A): N 120.451 120.451 122.800 -2.349 RESID 64 (A): C 179.134 179.134 179.651 -0.517 RESID 64 (A): CA 55.618 55.618 54.842 0.776 RESID 64 (A): CB 17.950 17.950 17.965 -0.015 RESID 64 (A): H 8.169 8.169 7.503 0.666 RESID 65 (M): N 116.532 116.532 116.274 0.258 RESID 65 (M): C 177.961 177.961 178.323 -0.362 RESID 65 (M): CA 58.161 58.161 58.433 -0.272 RESID 65 (M): CB 31.208 31.208 31.926 -0.718 RESID 65 (M): H 7.857 7.857 7.423 0.434 RESID 66 (L): C 179.022 179.022 179.263 -0.241 RESID 66 (L): CA 58.412 58.412 57.484 0.928 RESID 67 (F): N 116.877 116.877 119.915 -3.038 RESID 67 (F): C 177.908 177.908 177.672 0.236 RESID 67 (F): CA 62.402 62.402 61.751 0.651 RESID 67 (F): CB 39.203 39.203 39.044 0.159 RESID 67 (F): H 7.923 7.923 7.901 0.022 RESID 68 (L): N 118.860 118.860 119.312 -0.452 RESID 68 (L): C 179.032 179.032 178.336 0.696 RESID 68 (L): CA 58.397 58.397 57.577 0.820 RESID 68 (L): CB 40.803 40.803 41.276 -0.473 RESID 68 (L): H 8.167 8.167 8.110 0.057 RESID 71 (F): N 120.700 120.700 120.815 -0.115 RESID 71 (F): C 177.670 177.670 176.949 0.721 RESID 71 (F): CA 60.528 60.528 60.275 0.253 RESID 71 (F): H 7.847 7.847 7.394 0.453 RESID 72 (A): N 120.506 120.506 122.192 -1.686 RESID 72 (A): C 178.944 178.944 179.182 -0.238 RESID 72 (A): CA 55.461 55.461 54.856 0.605 RESID 72 (A): CB 17.829 17.829 18.043 -0.214 RESID 72 (A): H 8.533 8.533 8.552 -0.019 RESID 73 (L): N 115.071 115.071 119.482 -4.411 RESID 73 (L): C 180.831 180.831 178.500 2.331 RESID 73 (L): CA 58.091 58.091 58.194 -0.103 RESID 73 (L): CB 41.082 41.082 42.042 -0.960 RESID 73 (L): H 8.458 8.458 8.214 0.244 RESID 74 (I): N 121.365 121.365 118.534 2.831 RESID 74 (I): C 178.287 178.287 177.511 0.776 RESID 74 (I): CA 65.335 65.335 64.127 1.208 RESID 74 (I): CB 37.453 37.453 37.858 -0.405 RESID 74 (I): H 8.220 8.220 7.339 0.881 RESID 75 (L): N 119.200 119.200 120.791 -1.591 RESID 75 (L): C 177.548 177.548 178.715 -1.167 RESID 75 (L): CA 56.938 56.938 57.779 -0.841 RESID 75 (L): CB 41.541 41.541 41.490 0.051 RESID 75 (L): H 7.866 7.866 7.335 0.531 RESID 76 (L): N 116.338 116.338 117.457 -1.119 RESID 76 (L): C 176.889 176.889 177.854 -0.965 RESID 76 (L): CA 54.807 54.807 57.071 -2.264 RESID 76 (L): CB 41.830 41.830 42.111 -0.281 RESID 76 (L): H 7.432 7.432 7.910 -0.478 RESID 77 (S): N 114.630 114.630 111.118 3.512 RESID 77 (S): C 174.752 174.752 174.613 0.139 RESID 77 (S): CA 58.967 58.967 59.758 -0.791 RESID 77 (S): CB 64.686 64.686 63.124 1.562 RESID 77 (S): H 7.423 7.423 7.736 -0.313 RESID 78 (D): N 123.054 123.054 122.321 0.733 RESID 78 (D): C 176.716 176.716 176.253 0.463 RESID 78 (D): CA 54.848 54.848 54.627 0.221 RESID 78 (D): CB 40.423 40.423 41.005 -0.582 RESID 78 (D): H 8.294 8.294 7.471 0.823 RESID 79 (E): N 119.104 119.104 117.934 1.170 RESID 79 (E): C 176.391 176.391 176.459 -0.068 RESID 79 (E): CA 56.258 56.258 55.401 0.857 RESID 79 (E): CB 29.656 29.656 30.252 -0.596 RESID 79 (E): H 8.384 8.384 8.325 0.059 RESID 80 (L): N 121.254 121.254 122.001 -0.747 RESID 80 (L): C 177.164 177.164 175.792 1.372 RESID 80 (L): CA 54.670 54.670 56.260 -1.589 RESID 80 (L): CB 42.633 42.633 41.744 0.889 RESID 80 (L): H 7.637 7.637 8.401 -0.764 RESID 81 (D): N 123.410 123.410 124.341 -0.931 RESID 81 (D): C 177.552 177.552 175.244 2.308 RESID 81 (D): CA 55.110 55.110 52.951 2.159 RESID 81 (D): CB 42.693 42.693 44.441 -1.748 RESID 81 (D): H 8.403 8.403 8.199 0.204 RESID 82 (E): N 125.047 125.047 118.400 6.647 RESID 82 (E): C 178.198 178.198 177.775 0.423 RESID 82 (E): CA 59.221 59.221 56.383 2.838 RESID 82 (E): CB 29.176 29.176 30.663 -1.487 RESID 82 (E): H 8.744 8.744 8.548 0.196 RESID 83 (K): N 118.476 118.476 117.357 1.119 RESID 83 (K): C 179.356 179.356 177.744 1.612 RESID 83 (K): CA 59.170 59.170 59.373 -0.203 RESID 83 (K): CB 31.509 31.509 31.242 0.267 RESID 83 (K): H 8.607 8.607 9.005 -0.398 RESID 84 (V): N 118.407 118.407 115.538 2.869 RESID 84 (V): C 177.653 177.653 176.899 0.754 RESID 84 (V): CA 65.416 65.416 65.898 -0.482 RESID 84 (V): CB 31.313 31.313 31.572 -0.259 RESID 84 (V): H 7.870 7.870 8.006 -0.136 RESID 85 (S): N 116.146 116.146 115.677 0.469 RESID 85 (S): C 177.496 177.496 176.669 0.827 RESID 85 (S): CA 61.764 61.764 61.551 0.213 RESID 85 (S): CB 63.654 63.654 62.719 0.935 RESID 85 (S): H 8.083 8.083 7.984 0.099 RESID 86 (I): N 122.570 122.570 118.821 3.749 RESID 86 (I): C 178.698 178.698 177.266 1.432 RESID 86 (I): CA 64.526 64.526 63.073 1.453 RESID 86 (I): CB 37.393 37.393 37.557 -0.164 RESID 86 (I): H 8.102 8.102 7.423 0.679 RESID 87 (F): N 121.340 121.340 121.024 0.316 RESID 87 (F): C 177.671 177.671 176.235 1.436 RESID 87 (F): CA 61.098 61.098 60.920 0.178 RESID 87 (F): CB 39.151 39.151 38.205 0.946 RESID 87 (F): H 7.719 7.719 7.943 -0.224 RESID 88 (A): N 120.921 120.921 120.837 0.084 RESID 88 (A): C 180.030 180.030 179.650 0.380 RESID 88 (A): CA 55.147 55.147 54.321 0.827 RESID 88 (A): CB 19.053 19.053 17.964 1.089 RESID 88 (A): H 8.679 8.679 7.850 0.829 RESID 89 (S): N 114.285 114.285 114.694 -0.409 RESID 89 (S): C 177.040 177.040 176.331 0.709 RESID 89 (S): CA 61.314 61.314 61.318 -0.004 RESID 89 (S): CB 63.371 63.371 62.990 0.381 RESID 89 (S): H 8.242 8.242 7.469 0.773 RESID 90 (R): N 121.829 121.829 121.144 0.685 RESID 90 (R): C 179.247 179.247 177.926 1.321 RESID 90 (R): CA 58.444 58.444 58.543 -0.099 RESID 90 (R): CB 29.532 29.532 29.260 0.272 RESID 90 (R): H 7.907 7.907 7.714 0.193 RESID 91 (M): N 117.124 117.124 115.848 1.276 RESID 91 (M): C 177.504 177.504 177.801 -0.297 RESID 91 (M): CA 57.152 57.152 59.471 -2.320 RESID 91 (M): CB 32.510 32.510 31.659 0.851 RESID 91 (M): H 7.930 7.930 7.703 0.227 RESID 92 (T): N 108.478 108.478 114.088 -5.610 RESID 92 (T): C 176.367 176.367 176.547 -0.180 RESID 92 (T): CA 63.564 63.564 65.493 -1.929 RESID 92 (T): H 7.847 7.847 7.828 0.019 RESID 93 (S): N 117.950 117.950 117.768 0.182 RESID 93 (S): C 176.552 176.552 176.534 0.018 RESID 93 (S): CA 60.821 60.821 60.820 0.001 RESID 93 (S): CB 63.311 63.311 63.064 0.247 RESID 93 (S): H 7.732 7.732 7.671 0.061 RESID 94 (G): N 111.265 111.265 110.143 1.122 RESID 94 (G): C 175.198 175.198 175.517 -0.319 RESID 94 (G): CA 46.021 46.021 45.161 0.860 RESID 94 (G): H 8.419 8.419 7.755 0.664 RESID 95 (L): N 121.019 121.019 118.468 2.551 RESID 95 (L): C 177.810 177.810 176.105 1.705 RESID 95 (L): CA 56.012 56.012 55.925 0.088 RESID 95 (L): CB 42.122 42.122 42.052 0.070 RESID 95 (L): H 7.849 7.849 7.416 0.433 RESID 96 (S): N 115.465 115.465 117.088 -1.623 RESID 96 (S): C 175.543 175.543 173.195 2.348 RESID 96 (S): CA 60.151 60.151 57.942 2.209 RESID 96 (S): H 8.349 8.349 8.141 0.208 RESID 97 (W): N 121.711 121.711 119.877 1.834 RESID 97 (W): C 176.973 176.973 175.561 1.412 RESID 97 (W): CA 58.250 58.250 58.199 0.051 RESID 97 (W): CB 28.899 28.899 29.156 -0.257 RESID 97 (W): H 7.723 7.723 8.433 -0.710 RESID 98 (K): N 119.868 119.868 122.808 -2.940 RESID 98 (K): C 178.021 178.021 175.917 2.104 RESID 98 (K): CA 56.340 56.340 56.747 -0.407 RESID 98 (K): CB 31.933 31.933 34.292 -2.359 RESID 98 (K): H 7.855 7.855 8.549 -0.694 RESID 99 (I): N 120.044 120.044 121.946 -1.902 RESID 99 (I): C 176.769 176.769 176.295 0.474 RESID 99 (I): CA 62.758 62.758 61.666 1.092 RESID 99 (I): CB 37.809 37.809 37.488 0.321 RESID 99 (I): H 8.069 8.069 8.087 -0.018 RESID 100 (Q): C 176.315 176.315 175.720 0.595 RESID 100 (Q): CA 57.486 57.486 56.322 1.164 RESID 101 (T): N 109.873 109.873 114.377 -4.504 RESID 101 (T): C 174.664 174.664 173.977 0.687 RESID 101 (T): CA 61.709 61.709 63.938 -2.229 RESID 101 (T): CB 69.290 69.290 69.724 -0.434 RESID 101 (T): H 7.508 7.508 8.427 -0.919 RESID 102 (L): N 124.434 124.434 128.548 -4.114 RESID 102 (L): C 174.681 174.681 174.559 0.122 RESID 102 (L): CA 53.063 53.063 51.697 1.366 RESID 102 (L): CB 41.139 41.139 42.254 -1.115 RESID 102 (L): H 7.569 7.569 7.808 -0.239 RESID 103 (P): C 178.076 178.076 175.944 2.132 RESID 103 (P): CA 62.570 62.570 63.793 -1.223 RESID 103 (P): CB 31.534 31.534 31.918 -0.384 RESID 104 (S): N 119.929 119.929 118.172 1.757 RESID 104 (S): C 176.432 176.432 174.052 2.380 RESID 104 (S): CA 61.976 61.976 58.200 3.776 RESID 104 (S): CB 63.611 63.611 64.371 -0.760 RESID 104 (S): H 8.784 8.784 8.093 0.691 RESID 105 (F): N 119.519 119.519 125.085 -5.566 RESID 105 (F): C 176.852 176.852 173.793 3.059 RESID 105 (F): CA 60.162 60.162 55.453 4.708 RESID 105 (F): CB 38.455 38.455 37.192 1.263 RESID 105 (F): H 8.620 8.620 8.498 0.122 RESID 106 (F): N 118.809 118.809 119.416 -0.607 RESID 106 (F): C 176.741 176.741 175.811 0.930 RESID 106 (F): CA 61.421 61.421 57.788 3.633 RESID 106 (F): CB 38.788 38.788 35.912 2.876 RESID 106 (F): H 7.519 7.519 7.862 -0.343 RESID 107 (F): N 117.382 117.382 119.232 -1.850 RESID 107 (F): C 177.771 177.771 177.355 0.416 RESID 107 (F): CA 61.099 61.099 61.114 -0.015 RESID 107 (F): CB 38.677 38.677 37.815 0.862 RESID 107 (F): H 7.903 7.903 8.453 -0.550 RESID 108 (G): N 105.340 105.340 107.016 -1.676 RESID 108 (G): C 174.574 174.574 175.924 -1.350 RESID 108 (G): CA 47.508 47.508 46.752 0.756 RESID 108 (G): H 8.351 8.351 7.222 1.129 RESID 109 (M): N 119.831 119.831 120.590 -0.759 RESID 109 (M): C 177.522 177.522 178.286 -0.764 RESID 109 (M): CA 58.658 58.658 58.434 0.224 RESID 109 (M): CB 32.106 32.106 32.119 -0.013 RESID 109 (M): H 7.919 7.919 7.251 0.668 RESID 110 (L): N 119.908 119.908 118.261 1.647 RESID 110 (L): C 178.170 178.170 179.618 -1.448 RESID 110 (L): CA 57.941 57.941 57.275 0.666 RESID 110 (L): CB 41.055 41.055 40.926 0.129 RESID 110 (L): H 7.744 7.744 7.786 -0.042 RESID 111 (L): N 116.594 116.594 116.304 0.290 RESID 111 (L): C 178.960 178.960 178.194 0.766 RESID 111 (L): CA 57.366 57.366 58.239 -0.872 RESID 111 (L): CB 40.259 40.259 40.744 -0.485 RESID 111 (L): H 7.732 7.732 7.452 0.280 RESID 112 (A): N 121.020 121.020 121.098 -0.078 RESID 112 (A): C 178.700 178.700 179.109 -0.409 RESID 112 (A): CA 55.432 55.432 54.998 0.434 RESID 112 (A): CB 18.214 18.214 18.253 -0.039 RESID 112 (A): H 8.121 8.121 7.567 0.554 RESID 113 (F): N 118.369 118.369 116.503 1.866 RESID 113 (F): C 176.091 176.091 177.208 -1.117 RESID 113 (F): CA 61.388 61.388 59.719 1.669 RESID 113 (F): CB 39.688 39.688 38.271 1.417 RESID 113 (F): H 8.237 8.237 7.671 0.566 RESID 114 (L): N 114.214 114.214 117.001 -2.787 RESID 114 (L): C 177.038 177.038 178.620 -1.582 RESID 114 (L): CA 56.358 56.358 57.346 -0.987 RESID 114 (L): CB 42.716 42.716 41.165 1.551 RESID 114 (L): H 7.576 7.576 7.407 0.169 RESID 115 (W): N 112.667 112.667 116.854 -4.187 RESID 115 (W): C 180.163 180.163 177.512 2.651 RESID 115 (W): CA 55.930 55.930 58.660 -2.730 RESID 115 (W): H 8.542 8.542 7.209 1.333 RESID 116 (L): N 122.144 122.144 121.360 0.784 RESID 116 (L): C 175.953 175.953 175.675 0.278 RESID 116 (L): CA 59.924 59.924 57.725 2.199 RESID 116 (L): CB 39.097 39.097 40.107 -1.010 RESID 116 (L): H 8.996 8.996 6.997 1.999 RESID 117 (P): C 174.220 174.220 177.694 -3.474 RESID 117 (P): CA 66.300 66.300 64.308 1.992 RESID 118 (A): N 110.603 110.603 119.239 -8.636 RESID 118 (A): C 177.162 177.162 178.568 -1.406 RESID 118 (A): CA 52.670 52.670 53.008 -0.338 RESID 118 (A): CB 18.853 18.853 19.525 -0.672 RESID 118 (A): H 6.633 6.633 7.557 -0.924 RESID 119 (I): N 113.492 113.492 115.786 -2.294 RESID 119 (I): CA 63.703 63.703 63.927 -0.224 RESID 119 (I): CB 39.605 39.605 37.297 2.308 RESID 119 (I): H 7.693 7.693 8.459 -0.766 RESID 121 (P): C 178.089 178.089 178.905 -0.816 RESID 121 (P): CA 66.004 66.004 65.953 0.051 RESID 122 (F): N 113.797 113.797 118.653 -4.856 RESID 122 (F): C 177.713 177.713 176.680 1.033 RESID 122 (F): CA 61.566 61.566 60.872 0.694 RESID 122 (F): CB 38.983 38.983 38.935 0.048 RESID 122 (F): H 6.846 6.846 8.029 -1.183 RESID 123 (A): N 121.512 121.512 120.920 0.592 RESID 123 (A): C 179.318 179.318 179.692 -0.374 RESID 123 (A): CA 54.975 54.975 55.208 -0.233 RESID 123 (A): CB 17.881 17.881 18.018 -0.137 RESID 123 (A): H 8.411 8.411 8.710 -0.299 RESID 124 (G): N 104.093 104.093 107.034 -2.941 RESID 124 (G): C 175.410 175.410 176.199 -0.789 RESID 124 (G): CA 47.370 47.370 46.894 0.476 RESID 124 (G): H 8.455 8.455 7.912 0.543 RESID 125 (I): N 121.895 121.895 119.233 2.662 RESID 125 (I): C 178.329 178.329 177.557 0.772 RESID 125 (I): CA 64.412 64.412 64.401 0.011 RESID 125 (I): H 7.954 7.954 8.070 -0.116 RESID 126 (A): N 122.768 122.768 122.143 0.625 RESID 126 (A): C 180.341 180.341 179.367 0.974 RESID 126 (A): CA 55.266 55.266 55.382 -0.116 RESID 126 (A): CB 18.226 18.226 18.365 -0.139 RESID 126 (A): H 8.142 8.142 7.646 0.496 RESID 127 (I): N 116.752 116.752 117.541 -0.789 RESID 127 (I): C 177.993 177.993 177.392 0.601 RESID 127 (I): CA 63.877 63.877 63.906 -0.029 RESID 127 (I): CB 37.657 37.657 36.700 0.957 RESID 127 (I): H 8.335 8.335 7.513 0.822 RESID 128 (S): N 116.351 116.351 116.314 0.037 RESID 128 (S): C 175.796 175.796 176.709 -0.913 RESID 128 (S): CA 61.818 61.818 61.843 -0.025 RESID 128 (S): H 7.939 7.939 7.701 0.238 RESID 129 (Q): N 118.082 118.082 119.367 -1.285 RESID 129 (Q): C 177.419 177.419 177.728 -0.309 RESID 129 (Q): CA 57.106 57.106 58.431 -1.325 RESID 129 (Q): CB 28.631 28.631 28.555 0.076 RESID 129 (Q): H 7.943 7.943 7.755 0.188 RESID 130 (T): N 113.484 113.484 112.445 1.039 RESID 130 (T): C 175.627 175.627 175.799 -0.172 RESID 130 (T): CA 63.758 63.758 64.654 -0.896 RESID 130 (T): CB 69.182 69.182 68.933 0.249 RESID 130 (T): H 7.686 7.686 7.601 0.085 RESID 131 (L): N 121.347 121.347 122.424 -1.077 RESID 131 (L): C 177.522 177.522 177.895 -0.373 RESID 131 (L): CA 56.307 56.307 56.783 -0.476 RESID 131 (L): CB 41.711 41.711 42.360 -0.649 RESID 131 (L): H 8.071 8.071 7.600 0.471 RESID 132 (L): N 118.162 118.162 115.592 2.570 RESID 132 (L): C 177.461 177.461 177.089 0.372 RESID 132 (L): CA 55.264 55.264 55.437 -0.173 RESID 132 (L): CB 41.613 41.613 41.240 0.373 RESID 132 (L): H 7.810 7.810 8.146 -0.336 RESID 133 (S): N 114.244 114.244 117.148 -2.904 RESID 133 (S): C 174.363 174.363 173.811 0.552 RESID 133 (S): CA 59.019 59.019 58.764 0.255 RESID 133 (S): CB 64.634 64.634 64.136 0.498 RESID 133 (S): H 7.829 7.829 7.704 0.125 RESID 134 (E): N 120.151 120.151 121.801 -1.650 RESID 134 (E): C 175.935 175.935 175.606 0.329 RESID 134 (E): CA 56.301 56.301 55.999 0.302 RESID 134 (E): CB 30.129 30.129 31.337 -1.208 RESID 134 (E): H 8.054 8.054 8.427 -0.373 RESID 135 (N): N 118.890 118.890 117.763 1.127 RESID 135 (N): C 174.272 174.272 173.963 0.309 RESID 135 (N): CA 51.390 51.390 53.128 -1.738 RESID 135 (N): CB 39.129 39.129 36.551 2.578 RESID 135 (N): H 8.305 8.305 8.487 -0.182 RESID 136 (P): C 177.960 177.960 178.068 -0.108 RESID 136 (P): CA 64.530 64.530 64.805 -0.275 RESID 136 (P): CB 31.809 31.809 31.785 0.024 RESID 137 (L): N 117.735 117.735 119.301 -1.566 RESID 137 (L): C 179.217 179.217 178.233 0.984 RESID 137 (L): CA 57.039 57.039 57.980 -0.941 RESID 137 (L): CB 40.799 40.799 41.695 -0.896 RESID 137 (L): H 8.248 8.248 7.897 0.350 RESID 138 (V): N 119.589 119.589 116.506 3.083 RESID 138 (V): C 177.894 177.894 176.904 0.990 RESID 138 (V): CA 64.727 64.727 65.627 -0.900 RESID 138 (V): CB 31.347 31.347 31.031 0.316 RESID 138 (V): H 7.483 7.483 7.470 0.013 RESID 139 (M): N 119.431 119.431 120.242 -0.811 RESID 139 (M): C 177.988 177.988 178.248 -0.260 RESID 139 (M): CA 57.403 57.403 57.698 -0.295 RESID 139 (M): CB 31.709 31.709 31.828 -0.119 RESID 139 (M): H 7.837 7.837 7.272 0.565 RESID 140 (L): N 119.686 119.686 120.933 -1.247 RESID 140 (L): C 177.916 177.916 178.793 -0.877 RESID 140 (L): CA 56.877 56.877 58.300 -1.423 RESID 140 (L): CB 41.491 41.491 41.705 -0.214 RESID 140 (L): H 7.926 7.926 8.683 -0.757 RESID 141 (S): N 114.167 114.167 114.863 -0.696 RESID 141 (S): C 176.030 176.030 177.385 -1.355 RESID 141 (S): CA 60.425 60.425 62.133 -1.708 RESID 141 (S): CB 63.956 63.956 63.260 0.696 RESID 141 (S): H 7.757 7.757 8.161 -0.404 RESID 142 (Y): N 121.679 121.679 120.599 1.080 RESID 142 (Y): C 177.659 177.659 178.603 -0.944 RESID 142 (Y): CA 59.673 59.673 58.108 1.565 RESID 142 (Y): CB 38.079 38.079 37.338 0.741 RESID 142 (Y): H 7.965 7.965 8.620 -0.655 RESID 143 (G): N 107.396 107.396 108.627 -1.231 RESID 143 (G): C 174.877 174.877 176.255 -1.378 RESID 143 (G): CA 46.343 46.343 47.241 -0.898 RESID 143 (G): H 8.177 8.177 8.873 -0.696 RESID 144 (L): N 120.477 120.477 123.223 -2.746 RESID 144 (L): C 178.504 178.504 179.233 -0.729 RESID 144 (L): CA 56.270 56.270 57.293 -1.023 RESID 144 (L): CB 41.662 41.662 41.156 0.506 RESID 144 (L): H 8.055 8.055 7.470 0.585 RESID 145 (G): N 106.847 106.847 106.614 0.233 RESID 145 (G): C 175.375 175.375 176.293 -0.918 RESID 145 (G): CA 45.582 45.582 46.898 -1.316 RESID 145 (G): H 8.066 8.066 7.772 0.294 RESID 146 (M): N 120.376 120.376 123.215 -2.839 RESID 146 (M): C 176.663 176.663 178.570 -1.907 RESID 146 (M): CA 57.030 57.030 57.825 -0.795 RESID 146 (M): CB 30.720 30.720 32.162 -1.442 RESID 146 (M): H 8.157 8.157 8.355 -0.198 RESID 147 (A): N 123.038 123.038 121.538 1.500 RESID 147 (A): C 178.917 178.917 179.660 -0.743 RESID 147 (A): CA 54.201 54.201 55.199 -0.998 RESID 147 (A): CB 18.810 18.810 18.249 0.561 RESID 147 (A): H 8.336 8.336 8.502 -0.166 RESID 148 (V): N 117.795 117.795 117.190 0.605 RESID 148 (V): C 176.891 176.891 178.125 -1.234 RESID 148 (V): CA 64.157 64.157 66.292 -2.135 RESID 148 (V): CB 31.529 31.529 31.524 0.005 RESID 148 (V): H 7.908 7.908 7.621 0.287 RESID 149 (T): N 116.069 116.069 114.580 1.489 RESID 149 (T): C 176.054 176.054 176.660 -0.606 RESID 149 (T): CA 63.308 63.308 65.201 -1.893 RESID 149 (T): H 7.414 7.414 7.480 -0.066 RESID 150 (I): N 121.971 121.971 121.934 0.037 RESID 150 (I): C 177.715 177.715 177.344 0.371 RESID 150 (I): CA 64.319 64.319 63.027 1.292 RESID 150 (I): CB 36.628 36.628 36.854 -0.226 RESID 150 (I): H 8.772 8.772 7.950 0.822 RESID 151 (A): N 122.272 122.272 121.458 0.814 RESID 151 (A): C 180.370 180.370 179.469 0.901 RESID 151 (A): CA 55.336 55.336 55.204 0.132 RESID 151 (A): CB 18.107 18.107 17.768 0.339 RESID 151 (A): H 8.163 8.163 7.848 0.315 RESID 152 (A): N 120.648 120.648 120.834 -0.186 RESID 152 (A): C 181.019 181.019 180.005 1.014 RESID 152 (A): CA 54.944 54.944 54.684 0.260 RESID 152 (A): CB 18.963 18.963 18.517 0.446 RESID 152 (A): H 7.877 7.877 7.554 0.323 RESID 153 (V): N 119.372 119.372 119.760 -0.388 RESID 153 (V): C 178.197 178.197 178.241 -0.044 RESID 153 (V): CA 66.289 66.289 65.306 0.983 RESID 153 (V): CB 30.770 30.770 31.278 -0.508 RESID 153 (V): H 8.118 8.118 7.705 0.413 RESID 154 (F): N 120.362 120.362 119.506 0.856 RESID 154 (F): C 177.733 177.733 177.772 -0.039 RESID 154 (F): CA 61.412 61.412 61.190 0.222 RESID 154 (F): CB 38.465 38.465 37.993 0.472 RESID 154 (F): H 8.508 8.508 8.936 -0.428 RESID 155 (K): N 118.894 118.894 120.047 -1.153 RESID 155 (K): C 179.940 179.940 178.821 1.119 RESID 155 (K): CA 58.969 58.969 58.886 0.083 RESID 155 (K): CB 31.725 31.725 32.000 -0.275 RESID 155 (K): H 8.035 8.035 7.610 0.425 RESID 156 (M): N 118.853 118.853 118.839 0.014 RESID 156 (M): C 179.245 179.245 177.471 1.774 RESID 156 (M): CA 58.518 58.518 58.230 0.288 RESID 156 (M): CB 31.912 31.912 31.773 0.139 RESID 156 (M): H 8.014 8.014 7.705 0.309 RESID 157 (G): N 108.239 108.239 104.808 3.431 RESID 157 (G): C 174.637 174.637 175.396 -0.759 RESID 157 (G): CA 47.204 47.204 46.189 1.015 RESID 157 (G): H 8.614 8.614 7.574 1.040 RESID 158 (E): N 122.902 122.902 120.488 2.414 RESID 158 (E): C 177.851 177.851 175.020 2.831 RESID 158 (E): CA 60.203 60.203 55.048 5.155 RESID 158 (E): CB 28.870 28.870 29.819 -0.949 RESID 158 (E): H 8.550 8.550 7.770 0.780 RESID 159 (K): N 117.932 117.932 120.111 -2.179 RESID 159 (K): C 179.529 179.529 175.252 4.277 RESID 159 (K): CA 59.419 59.419 57.422 1.997 RESID 159 (K): CB 31.759 31.759 31.969 -0.210 RESID 159 (K): H 7.641 7.641 8.216 -0.575 RESID 160 (F): N 120.614 120.614 122.017 -1.403 RESID 160 (F): C 178.511 178.511 176.011 2.500 RESID 160 (F): CA 61.580 61.580 59.171 2.409 RESID 160 (F): CB 39.909 39.909 39.701 0.208 RESID 160 (F): H 8.026 8.026 7.975 0.051 RESID 161 (V): N 119.870 119.870 117.554 2.316 RESID 161 (V): C 177.347 177.347 175.871 1.476 RESID 161 (V): CA 66.121 66.121 60.387 5.734 RESID 161 (V): CB 30.935 30.935 34.950 -4.015 RESID 161 (V): H 8.628 8.628 8.163 0.465 RESID 162 (K): N 116.237 116.237 120.960 -4.723 RESID 162 (K): C 179.197 179.197 176.084 3.113 RESID 162 (K): CA 60.037 60.037 59.099 0.938 RESID 162 (K): CB 31.333 31.333 32.419 -1.086 RESID 162 (K): H 7.843 7.843 8.666 -0.823 RESID 163 (A): N 119.197 119.197 116.122 3.075 RESID 163 (A): C 178.635 178.635 174.982 3.653 RESID 163 (A): CA 53.681 53.681 51.533 2.148 RESID 163 (A): CB 19.586 19.586 19.536 0.050 RESID 163 (A): H 7.630 7.630 7.557 0.073 RESID 164 (N): N 115.956 115.956 116.445 -0.489 RESID 164 (N): C 175.556 175.556 175.317 0.239 RESID 164 (N): CA 52.267 52.267 52.964 -0.697 RESID 164 (N): CB 39.148 39.148 38.423 0.725 RESID 164 (N): H 7.326 7.326 8.260 -0.934 RESID 165 (F): N 121.612 121.612 122.959 -1.347 RESID 165 (F): C 177.069 177.069 176.703 0.366 RESID 165 (F): CA 62.921 62.921 61.186 1.735 RESID 165 (F): CB 39.427 39.427 39.065 0.362 RESID 165 (F): H 7.408 7.408 8.606 -1.198 RESID 166 (Q): N 117.147 117.147 118.104 -0.957 RESID 166 (Q): C 178.922 178.922 178.535 0.387 RESID 166 (Q): CA 59.262 59.262 58.968 0.294 RESID 166 (Q): CB 26.811 26.811 28.011 -1.200 RESID 166 (Q): H 8.605 8.605 8.903 -0.298 RESID 167 (L): N 121.946 121.946 117.995 3.951 RESID 167 (L): C 178.863 178.863 178.759 0.104 RESID 167 (L): CA 58.039 58.039 57.218 0.821 RESID 167 (L): CB 41.130 41.130 41.665 -0.535 RESID 167 (L): H 7.892 7.892 7.548 0.344 RESID 168 (I): N 118.751 118.751 115.400 3.351 RESID 168 (I): C 179.908 179.908 177.001 2.907 RESID 168 (I): CA 63.886 63.886 64.130 -0.244 RESID 168 (I): CB 36.170 36.170 37.353 -1.183 RESID 168 (I): H 8.065 8.065 7.287 0.778 RESID 169 (R): N 125.851 125.851 119.340 6.511 RESID 169 (R): C 177.579 177.579 177.858 -0.279 RESID 169 (R): CA 60.306 60.306 59.032 1.274 RESID 169 (R): CB 29.224 29.224 29.674 -0.450 RESID 169 (R): H 8.995 8.995 7.651 1.344 RESID 170 (K): N 119.586 119.586 119.355 0.231 RESID 170 (K): C 178.584 178.584 178.499 0.085 RESID 170 (K): CA 60.293 60.293 59.222 1.071 RESID 170 (K): CB 32.530 32.530 31.919 0.611 RESID 170 (K): H 7.663 7.663 7.768 -0.104 RESID 171 (V): N 118.348 118.348 117.169 1.179 RESID 171 (V): C 177.478 177.478 177.632 -0.154 RESID 171 (V): CA 66.641 66.641 66.079 0.562 RESID 171 (V): CB 31.565 31.565 30.630 0.935 RESID 171 (V): H 8.515 8.515 7.678 0.837 RESID 172 (T): N 115.172 115.172 117.335 -2.163 RESID 172 (T): C 176.320 176.320 176.378 -0.058 RESID 172 (T): H 8.416 8.416 7.484 0.932 RESID 173 (G): N 108.801 108.801 108.906 -0.105 RESID 173 (G): C 174.138 174.138 175.017 -0.879 RESID 173 (G): CA 47.769 47.769 46.812 0.957 RESID 173 (G): H 8.505 8.505 7.655 0.850 RESID 174 (A): N 123.573 123.573 124.331 -0.758 RESID 174 (A): C 178.782 178.782 179.241 -0.459 RESID 174 (A): CA 55.604 55.604 54.536 1.068 RESID 174 (A): CB 18.778 18.778 17.972 0.806 RESID 174 (A): H 8.038 8.038 7.448 0.590 RESID 175 (I): N 118.501 118.501 118.401 0.100 RESID 175 (I): C 178.247 178.247 178.187 0.060 RESID 175 (I): CA 65.412 65.412 63.207 2.205 RESID 175 (I): CB 37.671 37.671 36.763 0.909 RESID 175 (I): H 7.897 7.897 7.501 0.396 RESID 176 (V): N 120.104 120.104 119.345 0.759 RESID 176 (V): C 177.945 177.945 178.255 -0.310 RESID 176 (V): CA 67.761 67.761 66.616 1.145 RESID 176 (V): CB 30.662 30.662 31.305 -0.643 RESID 176 (V): H 8.321 8.321 7.858 0.463 RESID 177 (L): N 118.561 118.561 119.435 -0.874 RESID 177 (L): C 178.563 178.563 179.030 -0.467 RESID 177 (L): CA 58.094 58.094 58.026 0.068 RESID 177 (L): CB 41.061 41.061 41.597 -0.536 RESID 177 (L): H 8.097 8.097 7.382 0.715 RESID 178 (L): N 120.868 120.868 120.296 0.572 RESID 178 (L): C 178.524 178.524 178.495 0.029 RESID 178 (L): CA 57.767 57.767 58.702 -0.935 RESID 178 (L): CB 40.886 40.886 42.183 -1.297 RESID 178 (L): H 8.229 8.229 7.706 0.523 RESID 179 (Y): N 119.355 119.355 118.456 0.899 RESID 179 (Y): C 180.059 180.059 177.676 2.383 RESID 179 (Y): CA 63.844 63.844 61.820 2.024 RESID 179 (Y): CB 39.508 39.508 38.331 1.177 RESID 179 (Y): H 8.759 8.759 7.834 0.925 RESID 180 (L): N 118.984 118.984 119.203 -0.219 RESID 180 (L): C 179.079 179.079 179.394 -0.315 RESID 180 (L): CA 58.879 58.879 57.757 1.122 RESID 180 (L): CB 41.899 41.899 40.764 1.135 RESID 180 (L): H 8.315 8.315 7.738 0.577 RESID 181 (A): N 121.826 121.826 122.451 -0.625 RESID 181 (A): C 180.009 180.009 179.121 0.888 RESID 181 (A): CA 55.700 55.700 55.051 0.649 RESID 181 (A): CB 17.713 17.713 18.498 -0.785 RESID 181 (A): H 8.480 8.480 8.401 0.079 RESID 182 (Y): N 118.039 118.039 118.100 -0.061 RESID 182 (Y): CA 59.038 59.038 61.166 -2.128 RESID 182 (Y): H 8.856 8.856 8.005 0.851 RESID 183 (F): N 124.769 124.769 117.549 7.220 RESID 183 (F): CA 63.566 63.566 60.492 3.074 RESID 183 (F): H 9.764 9.764 7.756 2.008 N HA C CA CB H RESID 5 (F): 1.335 ----- ----- 0.643 0.490 0.046 RESID 6 (A): ----- ----- 0.623 0.759 -0.014 0.613 RESID 7 (L): -2.923 ----- 1.285 -0.223 -1.224 1.328 RESID 8 (G): 3.598 ----- 0.206 -0.216 ----- 0.638 RESID 9 (I): 1.655 ----- 0.255 3.033 0.503 1.167 RESID 10 (L): -2.342 ----- 1.057 0.137 -0.598 0.570 RESID 11 (S): -0.071 ----- ----- 0.797 0.546 0.515 RESID 12 (V): -0.048 ----- -0.546 -0.584 -0.870 0.072 RESID 13 (F): -3.355 ----- 1.264 -1.586 0.555 -0.285 RESID 14 (S): 3.608 ----- ----- ----- ----- 0.216 RESID 15 (P): ----- ----- 1.565 3.033 ----- ----- RESID 16 (A): -3.934 ----- 1.162 1.411 -0.516 -0.423 RESID 17 (V): -9.766 ----- ----- -0.153 2.135 -0.753 RESID 18 (L): -8.605 ----- ----- -0.261 2.968 -0.262 RESID 19 (P): ----- ----- 0.215 1.233 ----- ----- RESID 20 (V): -6.117 ----- 0.525 -1.236 0.328 -0.645 RESID 21 (V): 9.031 ----- ----- 2.605 ----- -0.961 RESID 24 (I): ----- ----- -0.786 ----- ----- ----- RESID 25 (F): 5.943 ----- 1.049 2.103 ----- 0.230 RESID 26 (A): 0.555 ----- ----- ----- -1.684 -0.686 RESID 27 (G): 2.224 ----- 2.128 0.763 ----- -0.499 RESID 28 (S): 1.981 ----- 1.960 0.830 -0.318 -0.151 RESID 34 (D): ----- ----- -0.804 0.005 ----- ----- RESID 35 (A): -1.739 ----- -0.486 0.599 0.611 0.497 RESID 36 (F): 0.955 ----- -1.012 0.077 0.553 0.633 RESID 37 (L): -0.665 ----- 0.851 -0.377 -0.750 0.832 RESID 38 (I): -0.697 ----- -0.234 -0.076 -1.859 0.380 RESID 39 (V): 1.393 ----- 1.747 0.563 -0.834 0.216 RESID 40 (A): 2.812 ----- -0.533 0.336 -1.421 1.247 RESID 41 (G): 0.802 ----- 0.400 0.212 ----- 0.346 RESID 42 (L): 5.249 ----- 0.009 0.483 0.538 0.923 RESID 46 (M): -1.590 ----- 1.775 -2.755 ----- 0.118 RESID 47 (L): -2.928 -0.129 0.391 0.056 -0.016 0.734 RESID 48 (I): -0.351 ----- 1.963 1.367 0.446 0.781 RESID 49 (L): 4.159 ----- 0.504 1.286 -1.152 1.188 RESID 50 (G): 2.014 ----- 1.642 0.710 ----- 1.964 RESID 51 (Y): 1.807 ----- 2.480 5.687 1.489 1.065 RESID 52 (T): -1.013 ----- 2.767 5.355 ----- 0.792 RESID 53 (A): -6.908 ----- 2.153 4.531 -1.179 1.209 RESID 54 (S): 1.878 ----- 1.688 -2.402 ----- -0.122 RESID 55 (L): 1.135 ----- 2.619 1.678 2.470 -0.112 RESID 56 (F): -11.222 ----- 2.274 2.640 -0.824 -0.905 RESID 57 (F): -2.795 ----- -0.846 0.546 2.172 0.020 RESID 58 (G): -0.308 ----- -2.255 -2.412 ----- -0.919 RESID 59 (F): 5.143 ----- 0.037 2.647 1.712 0.845 RESID 60 (F): -4.710 ----- 1.177 -0.106 -0.993 0.452 RESID 61 (R): 0.441 ----- -0.483 1.842 -0.467 -0.054 RESID 62 (V): 0.012 ----- 0.315 1.639 -1.482 0.363 RESID 63 (V): -0.278 ----- -0.725 1.994 0.255 0.129 RESID 64 (A): -2.349 ----- -0.517 0.776 -0.015 0.666 RESID 65 (M): 0.258 ----- -0.362 -0.272 -0.718 0.434 RESID 66 (L): ----- ----- -0.241 0.928 ----- ----- RESID 67 (F): -3.038 ----- 0.236 0.651 0.159 0.022 RESID 68 (L): -0.452 ----- 0.696 0.820 -0.473 0.057 RESID 71 (F): -0.115 ----- 0.721 0.253 ----- 0.453 RESID 72 (A): -1.686 ----- -0.238 0.605 -0.214 -0.019 RESID 73 (L): -4.411 ----- 2.331 -0.103 -0.960 0.244 RESID 74 (I): 2.831 ----- 0.776 1.208 -0.405 0.881 RESID 75 (L): -1.591 ----- -1.167 -0.841 0.051 0.531 RESID 76 (L): -1.119 ----- -0.965 -2.264 -0.281 -0.478 RESID 77 (S): 3.512 ----- 0.139 -0.791 1.562 -0.313 RESID 78 (D): 0.733 ----- 0.463 0.221 -0.582 0.823 RESID 79 (E): 1.170 ----- -0.068 0.857 -0.596 0.059 RESID 80 (L): -0.747 ----- 1.372 -1.589 0.889 -0.764 RESID 81 (D): -0.931 ----- 2.308 2.159 -1.748 0.204 RESID 82 (E): 6.647 ----- 0.423 2.838 -1.487 0.196 RESID 83 (K): 1.119 ----- 1.612 -0.203 0.267 -0.398 RESID 84 (V): 2.869 ----- 0.754 -0.482 -0.259 -0.136 RESID 85 (S): 0.469 ----- 0.827 0.213 0.935 0.099 RESID 86 (I): 3.749 ----- 1.432 1.453 -0.164 0.679 RESID 87 (F): 0.316 ----- 1.436 0.178 0.946 -0.224 RESID 88 (A): 0.084 ----- 0.380 0.827 1.089 0.829 RESID 89 (S): -0.409 ----- 0.709 -0.004 0.381 0.773 RESID 90 (R): 0.685 ----- 1.321 -0.099 0.272 0.193 RESID 91 (M): 1.276 ----- -0.297 -2.320 0.851 0.227 RESID 92 (T): -5.610 ----- -0.180 -1.929 ----- 0.019 RESID 93 (S): 0.182 ----- 0.018 0.001 0.247 0.061 RESID 94 (G): 1.122 ----- -0.319 0.860 ----- 0.664 RESID 95 (L): 2.551 ----- 1.705 0.088 0.070 0.433 RESID 96 (S): -1.623 ----- 2.348 2.209 ----- 0.208 RESID 97 (W): 1.834 ----- 1.412 0.051 -0.257 -0.710 RESID 98 (K): -2.940 ----- 2.104 -0.407 -2.359 -0.694 RESID 99 (I): -1.902 ----- 0.474 1.092 0.321 -0.018 RESID 100 (Q): ----- ----- 0.595 1.164 ----- ----- RESID 101 (T): -4.504 ----- 0.687 -2.229 -0.434 -0.919 RESID 102 (L): -4.114 ----- 0.122 1.366 -1.115 -0.239 RESID 103 (P): ----- ----- 2.132 -1.223 -0.384 ----- RESID 104 (S): 1.757 ----- 2.380 3.776 -0.760 0.691 RESID 105 (F): -5.566 ----- 3.059 4.708 1.263 0.122 RESID 106 (F): -0.607 ----- 0.930 3.633 2.876 -0.343 RESID 107 (F): -1.850 ----- 0.416 -0.015 0.862 -0.550 RESID 108 (G): -1.676 ----- -1.350 0.756 ----- 1.129 RESID 109 (M): -0.759 ----- -0.764 0.224 -0.013 0.668 RESID 110 (L): 1.647 ----- -1.448 0.666 0.129 -0.042 RESID 111 (L): 0.290 ----- 0.766 -0.872 -0.485 0.280 RESID 112 (A): -0.078 ----- -0.409 0.434 -0.039 0.554 RESID 113 (F): 1.866 ----- -1.117 1.669 1.417 0.566 RESID 114 (L): -2.787 ----- -1.582 -0.987 1.551 0.169 RESID 115 (W): -4.187 ----- 2.651 -2.730 ----- 1.333 RESID 116 (L): 0.784 ----- 0.278 2.199 -1.010 1.999 RESID 117 (P): ----- ----- -3.474 1.992 ----- ----- RESID 118 (A): -8.636 ----- -1.406 -0.338 -0.672 -0.924 RESID 119 (I): -2.294 ----- ----- -0.224 2.308 -0.766 RESID 121 (P): ----- ----- -0.816 0.051 ----- ----- RESID 122 (F): -4.856 ----- 1.033 0.694 0.048 -1.183 RESID 123 (A): 0.592 ----- -0.374 -0.233 -0.137 -0.299 RESID 124 (G): -2.941 ----- -0.789 0.476 ----- 0.543 RESID 125 (I): 2.662 ----- 0.772 0.011 ----- -0.116 RESID 126 (A): 0.625 ----- 0.974 -0.116 -0.139 0.496 RESID 127 (I): -0.789 ----- 0.601 -0.029 0.957 0.822 RESID 128 (S): 0.037 ----- -0.913 -0.025 ----- 0.238 RESID 129 (Q): -1.285 ----- -0.309 -1.325 0.076 0.188 RESID 130 (T): 1.039 ----- -0.172 -0.896 0.249 0.085 RESID 131 (L): -1.077 ----- -0.373 -0.476 -0.649 0.471 RESID 132 (L): 2.570 ----- 0.372 -0.173 0.373 -0.336 RESID 133 (S): -2.904 ----- 0.552 0.255 0.498 0.125 RESID 134 (E): -1.650 ----- 0.329 0.302 -1.208 -0.373 RESID 135 (N): 1.127 ----- 0.309 -1.738 2.578 -0.182 RESID 136 (P): ----- ----- -0.108 -0.275 0.024 ----- RESID 137 (L): -1.566 ----- 0.984 -0.941 -0.896 0.350 RESID 138 (V): 3.083 ----- 0.990 -0.900 0.316 0.013 RESID 139 (M): -0.811 ----- -0.260 -0.295 -0.119 0.565 RESID 140 (L): -1.247 ----- -0.877 -1.423 -0.214 -0.757 RESID 141 (S): -0.696 ----- -1.355 -1.708 0.696 -0.404 RESID 142 (Y): 1.080 ----- -0.944 1.565 0.741 -0.655 RESID 143 (G): -1.231 ----- -1.378 -0.898 ----- -0.696 RESID 144 (L): -2.746 ----- -0.729 -1.023 0.506 0.585 RESID 145 (G): 0.233 ----- -0.918 -1.316 ----- 0.294 RESID 146 (M): -2.839 ----- -1.907 -0.795 -1.442 -0.198 RESID 147 (A): 1.500 ----- -0.743 -0.998 0.561 -0.166 RESID 148 (V): 0.605 ----- -1.234 -2.135 0.005 0.287 RESID 149 (T): 1.489 ----- -0.606 -1.893 ----- -0.066 RESID 150 (I): 0.037 ----- 0.371 1.292 -0.226 0.822 RESID 151 (A): 0.814 ----- 0.901 0.132 0.339 0.315 RESID 152 (A): -0.186 ----- 1.014 0.260 0.446 0.323 RESID 153 (V): -0.388 ----- -0.044 0.983 -0.508 0.413 RESID 154 (F): 0.856 ----- -0.039 0.222 0.472 -0.428 RESID 155 (K): -1.153 ----- 1.119 0.083 -0.275 0.425 RESID 156 (M): 0.014 ----- 1.774 0.288 0.139 0.309 RESID 157 (G): 3.431 ----- -0.759 1.015 ----- 1.040 RESID 158 (E): 2.414 ----- 2.831 5.155 -0.949 0.780 RESID 159 (K): -2.179 ----- 4.277 1.997 -0.210 -0.575 RESID 160 (F): -1.403 ----- 2.500 2.409 0.208 0.051 RESID 161 (V): 2.316 ----- 1.476 5.734 -4.015 0.465 RESID 162 (K): -4.723 ----- 3.113 0.938 -1.086 -0.823 RESID 163 (A): 3.075 ----- 3.653 2.148 0.050 0.073 RESID 164 (N): -0.489 ----- 0.239 -0.697 0.725 -0.934 RESID 165 (F): -1.347 ----- 0.366 1.735 0.362 -1.198 RESID 166 (Q): -0.957 ----- 0.387 0.294 -1.200 -0.298 RESID 167 (L): 3.951 ----- 0.104 0.821 -0.535 0.344 RESID 168 (I): 3.351 ----- 2.907 -0.244 -1.183 0.778 RESID 169 (R): 6.511 ----- -0.279 1.274 -0.450 1.344 RESID 170 (K): 0.231 ----- 0.085 1.071 0.611 -0.104 RESID 171 (V): 1.179 ----- -0.154 0.562 0.935 0.837 RESID 172 (T): -2.163 ----- -0.058 ----- ----- 0.932 RESID 173 (G): -0.105 ----- -0.879 0.957 ----- 0.850 RESID 174 (A): -0.758 ----- -0.459 1.068 0.806 0.590 RESID 175 (I): 0.100 ----- 0.060 2.205 0.909 0.396 RESID 176 (V): 0.759 ----- -0.310 1.145 -0.643 0.463 RESID 177 (L): -0.874 ----- -0.467 0.068 -0.536 0.715 RESID 178 (L): 0.572 ----- 0.029 -0.935 -1.297 0.523 RESID 179 (Y): 0.899 ----- 2.383 2.024 1.177 0.925 RESID 180 (L): -0.219 ----- -0.315 1.122 1.135 0.577 RESID 181 (A): -0.625 ----- 0.888 0.649 -0.785 0.079 RESID 182 (Y): -0.061 ----- ----- -2.128 ----- 0.851 RESID 183 (F): 7.220 ----- ----- 3.074 ----- 2.008 DATA CS_STAT_INFO N RMS: 2.999 ppm Count: 156 Average Difference: 0.215 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.129 ppm Count: 1 Average Difference: 0.129 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.326 ppm Count: 157 Average Difference: -0.453 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.654 ppm Count: 163 Average Difference: -0.495 +/- 1.583 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 131 Average Difference: -0.018 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 157 Average Difference: -0.220 +/- 0.622 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 124.218 -2.685 RESID 4 (A): C 177.632 177.632 178.909 -1.277 RESID 4 (A): CA 55.117 55.117 54.910 0.207 RESID 4 (A): CB 18.448 18.448 18.264 0.184 RESID 4 (A): H 7.977 7.977 8.384 -0.407 RESID 5 (F): N 119.988 119.988 119.227 0.761 RESID 5 (F): CA 60.759 60.759 60.670 0.089 RESID 5 (F): CB 39.221 39.221 39.095 0.126 RESID 5 (F): H 8.210 8.210 8.446 -0.236 RESID 6 (A): C 179.794 179.794 179.627 0.167 RESID 6 (A): CA 55.619 55.619 55.134 0.485 RESID 6 (A): CB 17.911 17.911 18.122 -0.211 RESID 6 (A): H 8.417 8.417 7.902 0.515 RESID 7 (L): N 115.852 115.852 118.278 -2.426 RESID 7 (L): C 180.196 180.196 179.247 0.949 RESID 7 (L): CA 57.528 57.528 57.600 -0.072 RESID 7 (L): CB 40.060 40.060 40.913 -0.853 RESID 7 (L): H 8.741 8.741 7.661 1.080 RESID 8 (G): N 110.199 110.199 106.980 3.219 RESID 8 (G): C 176.430 176.430 176.667 -0.237 RESID 8 (G): CA 46.960 46.960 47.217 -0.257 RESID 8 (G): H 8.179 8.179 7.717 0.462 RESID 9 (I): N 122.346 122.346 119.486 2.860 RESID 9 (I): C 178.143 178.143 177.548 0.595 RESID 9 (I): CA 65.048 65.048 64.435 0.613 RESID 9 (I): CB 36.841 36.841 37.616 -0.775 RESID 9 (I): H 7.788 7.788 7.557 0.231 RESID 10 (L): N 117.560 117.560 120.655 -3.095 RESID 10 (L): C 179.501 179.501 179.335 0.166 RESID 10 (L): CA 58.068 58.068 58.163 -0.095 RESID 10 (L): CB 40.776 40.776 40.234 0.542 RESID 10 (L): H 8.044 8.044 7.795 0.249 RESID 11 (S): N 113.830 113.830 113.750 0.080 RESID 11 (S): CA 61.769 61.769 61.630 0.140 RESID 11 (S): CB 63.395 63.395 63.116 0.279 RESID 11 (S): H 8.140 8.140 7.514 0.626 RESID 12 (V): N 121.343 121.343 121.013 0.330 RESID 12 (V): C 176.753 176.753 177.734 -0.981 RESID 12 (V): CA 64.583 64.583 65.418 -0.835 RESID 12 (V): CB 31.067 31.067 31.028 0.039 RESID 12 (V): H 7.587 7.587 7.354 0.233 RESID 13 (F): N 115.225 115.225 119.779 -4.554 RESID 13 (F): C 177.349 177.349 175.879 1.470 RESID 13 (F): CA 58.730 58.730 60.794 -2.064 RESID 13 (F): CB 39.785 39.785 39.405 0.380 RESID 13 (F): H 7.474 7.474 7.987 -0.513 RESID 14 (S): N 116.075 116.075 116.554 -0.479 RESID 14 (S): H 7.955 7.955 8.000 -0.045 RESID 15 (P): C 177.590 177.590 176.259 1.331 RESID 15 (P): CA 65.464 65.464 62.367 3.097 RESID 16 (A): N 116.288 116.288 120.800 -4.512 RESID 16 (A): C 177.563 177.563 176.786 0.777 RESID 16 (A): CA 53.010 53.010 51.178 1.831 RESID 16 (A): CB 19.975 19.975 20.256 -0.281 RESID 16 (A): H 7.455 7.455 7.766 -0.311 RESID 17 (V): N 112.072 112.072 119.104 -7.032 RESID 17 (V): CA 63.117 63.117 62.718 0.399 RESID 17 (V): CB 33.209 33.209 32.765 0.444 RESID 17 (V): H 7.525 7.525 8.408 -0.883 RESID 18 (L): N 121.205 121.205 123.626 -2.421 RESID 18 (L): CA 58.971 58.971 57.868 1.103 RESID 18 (L): CB 41.161 41.161 39.487 1.673 RESID 18 (L): H 8.191 8.191 8.395 -0.204 RESID 19 (P): C 177.697 177.697 178.071 -0.374 RESID 19 (P): CA 65.181 65.181 64.324 0.857 RESID 20 (V): N 111.723 111.723 116.195 -4.472 RESID 20 (V): C 177.137 177.137 176.821 0.316 RESID 20 (V): CA 62.494 62.494 64.772 -2.278 RESID 20 (V): CB 31.677 31.677 31.762 -0.085 RESID 20 (V): H 7.571 7.571 7.636 -0.065 RESID 21 (V): N 121.705 121.705 116.095 5.610 RESID 21 (V): CA 68.305 68.305 64.578 3.727 RESID 21 (V): H 7.732 7.732 8.430 -0.698 RESID 24 (I): C 174.359 174.359 176.379 -2.020 RESID 25 (F): N 120.132 120.132 119.255 0.877 RESID 25 (F): C 175.945 175.945 176.572 -0.627 RESID 25 (F): CA 60.544 60.544 59.553 0.991 RESID 25 (F): H 8.082 8.082 8.130 -0.048 RESID 26 (A): N 121.341 121.341 121.362 -0.021 RESID 26 (A): CB 19.784 19.784 19.077 0.707 RESID 26 (A): H 7.539 7.539 8.349 -0.810 RESID 27 (G): N 107.530 107.530 106.207 1.323 RESID 27 (G): C 174.252 174.252 172.835 1.417 RESID 27 (G): CA 45.474 45.474 44.747 0.727 RESID 27 (G): H 7.997 7.997 8.132 -0.135 RESID 28 (S): N 116.299 116.299 117.103 -0.804 RESID 28 (S): C 175.759 175.759 173.116 2.643 RESID 28 (S): CA 58.526 58.526 57.856 0.670 RESID 28 (S): CB 64.373 64.373 63.053 1.321 RESID 28 (S): H 8.115 8.115 8.491 -0.376 RESID 34 (D): C 177.621 177.621 178.255 -0.634 RESID 34 (D): CA 57.082 57.082 57.504 -0.422 RESID 35 (A): N 120.662 120.662 121.161 -0.499 RESID 35 (A): C 179.168 179.168 179.240 -0.072 RESID 35 (A): CA 55.459 55.459 54.571 0.888 RESID 35 (A): CB 18.819 18.819 18.033 0.786 RESID 35 (A): H 8.090 8.090 7.419 0.671 RESID 36 (F): N 117.638 117.638 118.287 -0.649 RESID 36 (F): C 177.057 177.057 176.762 0.295 RESID 36 (F): CA 61.472 61.472 59.855 1.617 RESID 36 (F): CB 38.860 38.860 38.409 0.451 RESID 36 (F): H 8.227 8.227 7.530 0.697 RESID 37 (L): N 119.312 119.312 119.683 -0.371 RESID 37 (L): C 179.798 179.798 178.529 1.269 RESID 37 (L): CA 58.181 58.181 57.246 0.935 RESID 37 (L): CB 40.835 40.835 41.853 -1.018 RESID 37 (L): H 8.588 8.588 7.609 0.979 RESID 38 (I): N 119.057 119.057 117.909 1.148 RESID 38 (I): C 177.597 177.597 177.621 -0.024 RESID 38 (I): CA 64.827 64.827 64.736 0.092 RESID 38 (I): CB 36.321 36.321 37.431 -1.109 RESID 38 (I): H 7.932 7.932 7.429 0.503 RESID 39 (V): N 118.758 118.758 117.764 0.994 RESID 39 (V): C 179.533 179.533 177.323 2.210 RESID 39 (V): CA 66.687 66.687 66.057 0.630 RESID 39 (V): CB 30.598 30.598 31.272 -0.674 RESID 39 (V): H 7.922 7.922 7.411 0.511 RESID 40 (A): N 125.385 125.385 122.482 2.903 RESID 40 (A): C 179.200 179.200 179.598 -0.398 RESID 40 (A): CA 55.283 55.283 54.776 0.506 RESID 40 (A): CB 17.197 17.197 18.197 -1.000 RESID 40 (A): H 9.091 9.091 7.227 1.864 RESID 41 (G): N 106.978 106.978 107.072 -0.094 RESID 41 (G): C 176.171 176.171 176.000 0.171 RESID 41 (G): CA 47.322 47.322 47.032 0.290 RESID 41 (G): H 8.565 8.565 7.714 0.851 RESID 42 (L): N 126.914 126.914 120.044 6.870 RESID 42 (L): C 178.119 178.119 178.804 -0.685 RESID 42 (L): CA 58.523 58.523 57.867 0.656 RESID 42 (L): CB 42.125 42.125 41.364 0.761 RESID 42 (L): H 8.573 8.573 7.773 0.800 RESID 46 (M): N 121.710 121.710 122.531 -0.821 RESID 46 (M): C 179.540 179.540 178.114 1.426 RESID 46 (M): CA 55.968 55.968 57.936 -1.968 RESID 46 (M): H 8.589 8.589 7.513 1.076 RESID 47 (L): N 117.448 117.448 119.923 -2.475 RESID 47 (L): HA 3.992 3.992 4.279 -0.287 RESID 47 (L): C 179.082 179.082 179.721 -0.639 RESID 47 (L): CA 58.157 58.157 57.901 0.256 RESID 47 (L): CB 41.858 41.858 41.887 -0.029 RESID 47 (L): H 8.769 8.769 8.313 0.456 RESID 48 (I): N 117.500 117.500 117.819 -0.319 RESID 48 (I): C 180.298 180.298 177.878 2.420 RESID 48 (I): CA 65.627 65.627 64.904 0.723 RESID 48 (I): CB 37.839 37.839 37.763 0.076 RESID 48 (I): H 8.093 8.093 7.471 0.622 RESID 49 (L): N 123.708 123.708 120.929 2.779 RESID 49 (L): C 179.721 179.721 179.342 0.379 RESID 49 (L): CA 58.788 58.788 57.962 0.827 RESID 49 (L): CB 40.761 40.761 40.965 -0.204 RESID 49 (L): H 8.833 8.833 7.638 1.195 RESID 50 (G): N 109.284 109.284 106.072 3.212 RESID 50 (G): C 176.937 176.937 175.287 1.650 RESID 50 (G): CA 47.821 47.821 47.295 0.526 RESID 50 (G): H 9.658 9.658 8.059 1.599 RESID 51 (Y): N 125.640 125.640 120.924 4.716 RESID 51 (Y): C 177.102 177.102 175.986 1.116 RESID 51 (Y): CA 61.948 61.948 60.327 1.621 RESID 51 (Y): CB 38.871 38.871 40.257 -1.386 RESID 51 (Y): H 8.795 8.795 7.717 1.078 RESID 52 (T): N 116.273 116.273 113.532 2.741 RESID 52 (T): C 176.969 176.969 173.289 3.680 RESID 52 (T): CA 67.972 67.972 62.674 5.298 RESID 52 (T): H 8.456 8.456 7.812 0.644 RESID 53 (A): N 122.122 122.122 128.625 -6.503 RESID 53 (A): C 179.907 179.907 176.733 3.174 RESID 53 (A): CA 55.722 55.722 52.290 3.432 RESID 53 (A): CB 18.786 18.786 19.055 -0.269 RESID 53 (A): H 9.058 9.058 7.963 1.095 RESID 54 (S): N 115.434 115.434 112.744 2.690 RESID 54 (S): C 176.433 176.433 174.285 2.148 RESID 54 (S): CA 55.828 55.828 58.603 -2.775 RESID 54 (S): H 8.040 8.040 8.246 -0.206 RESID 55 (L): N 123.045 123.045 122.695 0.350 RESID 55 (L): C 178.789 178.789 176.184 2.605 RESID 55 (L): CA 57.633 57.633 54.836 2.797 RESID 55 (L): CB 41.293 41.293 42.748 -1.455 RESID 55 (L): H 8.255 8.255 7.920 0.335 RESID 56 (F): N 114.426 114.426 119.591 -5.165 RESID 56 (F): C 177.507 177.507 175.203 2.304 RESID 56 (F): CA 61.068 61.068 56.541 4.527 RESID 56 (F): CB 40.107 40.107 39.215 0.892 RESID 56 (F): H 7.590 7.590 8.169 -0.579 RESID 57 (F): N 114.701 114.701 118.143 -3.442 RESID 57 (F): C 176.203 176.203 176.577 -0.374 RESID 57 (F): CA 58.503 58.503 57.389 1.115 RESID 57 (F): CB 41.114 41.114 36.811 4.303 RESID 57 (F): H 8.514 8.514 7.886 0.628 RESID 58 (G): N 111.041 111.041 109.333 1.708 RESID 58 (G): C 174.240 174.240 176.205 -1.965 RESID 58 (G): CA 44.827 44.827 46.758 -1.931 RESID 58 (G): H 7.998 7.998 8.823 -0.825 RESID 59 (F): N 127.950 127.950 121.553 6.397 RESID 59 (F): C 176.612 176.612 177.160 -0.548 RESID 59 (F): CA 61.598 61.598 59.581 2.018 RESID 59 (F): CB 40.870 40.870 38.726 2.144 RESID 59 (F): H 9.105 9.105 8.101 1.004 RESID 60 (F): N 114.868 114.868 119.810 -4.942 RESID 60 (F): C 177.989 177.989 177.177 0.812 RESID 60 (F): CA 61.517 61.517 61.624 -0.108 RESID 60 (F): CB 38.248 38.248 39.347 -1.099 RESID 60 (F): H 8.796 8.796 8.246 0.550 RESID 61 (R): N 118.812 118.812 118.312 0.500 RESID 61 (R): C 177.813 177.813 178.674 -0.861 RESID 61 (R): CA 60.497 60.497 58.346 2.151 RESID 61 (R): CB 28.915 28.915 29.328 -0.412 RESID 61 (R): H 7.600 7.600 7.989 -0.389 RESID 62 (V): N 119.157 119.157 120.196 -1.039 RESID 62 (V): C 177.670 177.670 178.434 -0.764 RESID 62 (V): CA 66.749 66.749 64.901 1.848 RESID 62 (V): CB 30.306 30.306 31.905 -1.599 RESID 62 (V): H 7.679 7.679 7.548 0.131 RESID 63 (V): N 117.999 117.999 119.586 -1.587 RESID 63 (V): C 177.639 177.639 177.839 -0.200 RESID 63 (V): CA 66.836 66.836 65.769 1.067 RESID 63 (V): CB 30.496 30.496 31.168 -0.672 RESID 63 (V): H 7.429 7.429 7.684 -0.255 RESID 64 (A): N 120.451 120.451 122.113 -1.662 RESID 64 (A): C 179.134 179.134 178.936 0.198 RESID 64 (A): CA 55.618 55.618 54.910 0.708 RESID 64 (A): CB 17.950 17.950 17.810 0.140 RESID 64 (A): H 8.169 8.169 7.580 0.589 RESID 65 (M): N 116.532 116.532 116.972 -0.440 RESID 65 (M): C 177.961 177.961 178.378 -0.417 RESID 65 (M): CA 58.161 58.161 58.971 -0.810 RESID 65 (M): CB 31.208 31.208 32.459 -1.251 RESID 65 (M): H 7.857 7.857 7.525 0.332 RESID 66 (L): C 179.022 179.022 178.590 0.432 RESID 66 (L): CA 58.412 58.412 57.288 1.124 RESID 67 (F): N 116.877 116.877 119.692 -2.815 RESID 67 (F): C 177.908 177.908 177.563 0.345 RESID 67 (F): CA 62.402 62.402 61.145 1.256 RESID 67 (F): CB 39.203 39.203 39.135 0.068 RESID 67 (F): H 7.923 7.923 7.554 0.369 RESID 68 (L): N 118.860 118.860 117.916 0.944 RESID 68 (L): C 179.032 179.032 178.346 0.686 RESID 68 (L): CA 58.397 58.397 58.017 0.380 RESID 68 (L): CB 40.803 40.803 40.863 -0.060 RESID 68 (L): H 8.167 8.167 7.581 0.586 RESID 71 (F): N 120.700 120.700 117.325 3.375 RESID 71 (F): C 177.670 177.670 177.806 -0.136 RESID 71 (F): CA 60.528 60.528 60.838 -0.310 RESID 71 (F): H 7.847 7.847 7.242 0.605 RESID 72 (A): N 120.506 120.506 122.780 -2.274 RESID 72 (A): C 178.944 178.944 179.091 -0.147 RESID 72 (A): CA 55.461 55.461 54.638 0.823 RESID 72 (A): CB 17.829 17.829 18.125 -0.296 RESID 72 (A): H 8.533 8.533 7.648 0.885 RESID 73 (L): N 115.071 115.071 119.857 -4.786 RESID 73 (L): C 180.831 180.831 178.176 2.655 RESID 73 (L): CA 58.091 58.091 57.686 0.405 RESID 73 (L): CB 41.082 41.082 41.836 -0.754 RESID 73 (L): H 8.458 8.458 8.286 0.172 RESID 74 (I): N 121.365 121.365 117.951 3.414 RESID 74 (I): C 178.287 178.287 177.358 0.929 RESID 74 (I): CA 65.335 65.335 63.508 1.827 RESID 74 (I): CB 37.453 37.453 36.673 0.779 RESID 74 (I): H 8.220 8.220 7.394 0.826 RESID 75 (L): N 119.200 119.200 121.634 -2.434 RESID 75 (L): C 177.548 177.548 178.108 -0.560 RESID 75 (L): CA 56.938 56.938 57.138 -0.200 RESID 75 (L): CB 41.541 41.541 40.670 0.871 RESID 75 (L): H 7.866 7.866 7.410 0.456 RESID 76 (L): N 116.338 116.338 116.558 -0.220 RESID 76 (L): C 176.889 176.889 178.196 -1.307 RESID 76 (L): CA 54.807 54.807 56.952 -2.145 RESID 76 (L): CB 41.830 41.830 42.532 -0.702 RESID 76 (L): H 7.432 7.432 7.395 0.037 RESID 77 (S): N 114.630 114.630 111.969 2.661 RESID 77 (S): C 174.752 174.752 175.206 -0.454 RESID 77 (S): CA 58.967 58.967 59.812 -0.845 RESID 77 (S): CB 64.686 64.686 63.501 1.185 RESID 77 (S): H 7.423 7.423 7.674 -0.251 RESID 78 (D): N 123.054 123.054 123.050 0.004 RESID 78 (D): C 176.716 176.716 176.215 0.501 RESID 78 (D): CA 54.848 54.848 54.885 -0.037 RESID 78 (D): CB 40.423 40.423 42.028 -1.605 RESID 78 (D): H 8.294 8.294 7.753 0.541 RESID 79 (E): N 119.104 119.104 121.308 -2.204 RESID 79 (E): C 176.391 176.391 176.172 0.219 RESID 79 (E): CA 56.258 56.258 56.991 -0.733 RESID 79 (E): CB 29.656 29.656 29.981 -0.325 RESID 79 (E): H 8.384 8.384 8.398 -0.014 RESID 80 (L): N 121.254 121.254 117.146 4.108 RESID 80 (L): C 177.164 177.164 176.224 0.940 RESID 80 (L): CA 54.670 54.670 55.541 -0.871 RESID 80 (L): CB 42.633 42.633 42.321 0.312 RESID 80 (L): H 7.637 7.637 8.210 -0.573 RESID 81 (D): N 123.410 123.410 121.825 1.585 RESID 81 (D): C 177.552 177.552 175.920 1.632 RESID 81 (D): CA 55.110 55.110 53.089 2.021 RESID 81 (D): CB 42.693 42.693 42.882 -0.189 RESID 81 (D): H 8.403 8.403 8.062 0.341 RESID 82 (E): N 125.047 125.047 120.510 4.537 RESID 82 (E): C 178.198 178.198 178.313 -0.115 RESID 82 (E): CA 59.221 59.221 58.606 0.615 RESID 82 (E): CB 29.176 29.176 29.990 -0.814 RESID 82 (E): H 8.744 8.744 8.767 -0.023 RESID 83 (K): N 118.476 118.476 120.276 -1.800 RESID 83 (K): C 179.356 179.356 178.838 0.518 RESID 83 (K): CA 59.170 59.170 59.179 -0.009 RESID 83 (K): CB 31.509 31.509 31.577 -0.068 RESID 83 (K): H 8.607 8.607 8.633 -0.026 RESID 84 (V): N 118.407 118.407 116.294 2.113 RESID 84 (V): C 177.653 177.653 178.073 -0.420 RESID 84 (V): CA 65.416 65.416 66.081 -0.665 RESID 84 (V): CB 31.313 31.313 31.255 0.059 RESID 84 (V): H 7.870 7.870 7.755 0.116 RESID 85 (S): N 116.146 116.146 115.879 0.267 RESID 85 (S): C 177.496 177.496 176.731 0.765 RESID 85 (S): CA 61.764 61.764 61.378 0.386 RESID 85 (S): CB 63.654 63.654 62.812 0.841 RESID 85 (S): H 8.083 8.083 8.471 -0.388 RESID 86 (I): N 122.570 122.570 122.784 -0.214 RESID 86 (I): C 178.698 178.698 177.820 0.878 RESID 86 (I): CA 64.526 64.526 63.667 0.859 RESID 86 (I): CB 37.393 37.393 37.683 -0.290 RESID 86 (I): H 8.102 8.102 7.335 0.767 RESID 87 (F): N 121.340 121.340 121.535 -0.195 RESID 87 (F): C 177.671 177.671 176.805 0.866 RESID 87 (F): CA 61.098 61.098 61.500 -0.402 RESID 87 (F): CB 39.151 39.151 39.126 0.025 RESID 87 (F): H 7.719 7.719 8.500 -0.781 RESID 88 (A): N 120.921 120.921 120.093 0.828 RESID 88 (A): C 180.030 180.030 180.008 0.022 RESID 88 (A): CA 55.147 55.147 54.552 0.595 RESID 88 (A): CB 19.053 19.053 18.268 0.784 RESID 88 (A): H 8.679 8.679 7.724 0.955 RESID 89 (S): N 114.285 114.285 115.118 -0.833 RESID 89 (S): C 177.040 177.040 176.243 0.797 RESID 89 (S): CA 61.314 61.314 61.856 -0.542 RESID 89 (S): CB 63.371 63.371 62.711 0.660 RESID 89 (S): H 8.242 8.242 7.725 0.517 RESID 90 (R): N 121.829 121.829 120.306 1.523 RESID 90 (R): C 179.247 179.247 178.396 0.851 RESID 90 (R): CA 58.444 58.444 58.999 -0.555 RESID 90 (R): CB 29.532 29.532 28.877 0.655 RESID 90 (R): H 7.907 7.907 7.349 0.558 RESID 91 (M): N 117.124 117.124 116.992 0.132 RESID 91 (M): C 177.504 177.504 177.969 -0.465 RESID 91 (M): CA 57.152 57.152 60.035 -2.884 RESID 91 (M): CB 32.510 32.510 32.093 0.417 RESID 91 (M): H 7.930 7.930 8.184 -0.254 RESID 92 (T): N 108.478 108.478 112.112 -3.634 RESID 92 (T): C 176.367 176.367 176.058 0.309 RESID 92 (T): CA 63.564 63.564 65.145 -1.581 RESID 92 (T): H 7.847 7.847 7.880 -0.033 RESID 93 (S): N 117.950 117.950 116.470 1.480 RESID 93 (S): C 176.552 176.552 175.834 0.718 RESID 93 (S): CA 60.821 60.821 60.939 -0.118 RESID 93 (S): CB 63.311 63.311 63.401 -0.090 RESID 93 (S): H 7.732 7.732 7.488 0.244 RESID 94 (G): N 111.265 111.265 108.035 3.230 RESID 94 (G): C 175.198 175.198 175.166 0.032 RESID 94 (G): CA 46.021 46.021 45.305 0.716 RESID 94 (G): H 8.419 8.419 8.116 0.303 RESID 95 (L): N 121.019 121.019 118.362 2.657 RESID 95 (L): C 177.810 177.810 175.275 2.535 RESID 95 (L): CA 56.012 56.012 55.760 0.252 RESID 95 (L): CB 42.122 42.122 41.624 0.498 RESID 95 (L): H 7.849 7.849 7.724 0.125 RESID 96 (S): N 115.465 115.465 114.370 1.095 RESID 96 (S): C 175.543 175.543 173.400 2.143 RESID 96 (S): CA 60.151 60.151 57.392 2.759 RESID 96 (S): H 8.349 8.349 7.611 0.738 RESID 97 (W): N 121.711 121.711 123.408 -1.697 RESID 97 (W): C 176.973 176.973 175.986 0.987 RESID 97 (W): CA 58.250 58.250 57.269 0.981 RESID 97 (W): CB 28.899 28.899 29.218 -0.319 RESID 97 (W): H 7.723 7.723 7.179 0.544 RESID 98 (K): N 119.868 119.868 124.908 -5.040 RESID 98 (K): C 178.021 178.021 177.505 0.516 RESID 98 (K): CA 56.340 56.340 56.602 -0.262 RESID 98 (K): CB 31.933 31.933 33.735 -1.802 RESID 98 (K): H 7.855 7.855 8.345 -0.490 RESID 99 (I): N 120.044 120.044 121.397 -1.353 RESID 99 (I): C 176.769 176.769 177.392 -0.623 RESID 99 (I): CA 62.758 62.758 63.355 -0.597 RESID 99 (I): CB 37.809 37.809 38.544 -0.735 RESID 99 (I): H 8.069 8.069 8.369 -0.300 RESID 100 (Q): C 176.315 176.315 175.024 1.291 RESID 100 (Q): CA 57.486 57.486 55.722 1.764 RESID 101 (T): N 109.873 109.873 115.995 -6.122 RESID 101 (T): C 174.664 174.664 173.518 1.146 RESID 101 (T): CA 61.709 61.709 62.751 -1.042 RESID 101 (T): CB 69.290 69.290 69.188 0.102 RESID 101 (T): H 7.508 7.508 8.260 -0.752 RESID 102 (L): N 124.434 124.434 123.553 0.881 RESID 102 (L): C 174.681 174.681 176.034 -1.353 RESID 102 (L): CA 53.063 53.063 52.255 0.808 RESID 102 (L): CB 41.139 41.139 41.738 -0.599 RESID 102 (L): H 7.569 7.569 8.305 -0.736 RESID 103 (P): C 178.076 178.076 176.784 1.292 RESID 103 (P): CA 62.570 62.570 64.262 -1.692 RESID 103 (P): CB 31.534 31.534 31.573 -0.039 RESID 104 (S): N 119.929 119.929 113.703 6.226 RESID 104 (S): C 176.432 176.432 174.255 2.177 RESID 104 (S): CA 61.976 61.976 58.175 3.801 RESID 104 (S): CB 63.611 63.611 63.734 -0.123 RESID 104 (S): H 8.784 8.784 7.600 1.184 RESID 105 (F): N 119.519 119.519 121.485 -1.966 RESID 105 (F): C 176.852 176.852 174.485 2.367 RESID 105 (F): CA 60.162 60.162 57.258 2.904 RESID 105 (F): CB 38.455 38.455 37.000 1.455 RESID 105 (F): H 8.620 8.620 8.142 0.478 RESID 106 (F): N 118.809 118.809 122.740 -3.931 RESID 106 (F): C 176.741 176.741 176.876 -0.135 RESID 106 (F): CA 61.421 61.421 61.410 0.011 RESID 106 (F): CB 38.788 38.788 38.515 0.273 RESID 106 (F): H 7.519 7.519 7.822 -0.303 RESID 107 (F): N 117.382 117.382 111.980 5.402 RESID 107 (F): C 177.771 177.771 176.974 0.797 RESID 107 (F): CA 61.099 61.099 60.320 0.779 RESID 107 (F): CB 38.677 38.677 36.647 2.030 RESID 107 (F): H 7.903 7.903 8.154 -0.251 RESID 108 (G): N 105.340 105.340 107.422 -2.082 RESID 108 (G): C 174.574 174.574 175.739 -1.165 RESID 108 (G): CA 47.508 47.508 47.183 0.325 RESID 108 (G): H 8.351 8.351 8.134 0.217 RESID 109 (M): N 119.831 119.831 119.782 0.049 RESID 109 (M): C 177.522 177.522 177.585 -0.063 RESID 109 (M): CA 58.658 58.658 57.515 1.143 RESID 109 (M): CB 32.106 32.106 31.743 0.363 RESID 109 (M): H 7.919 7.919 7.963 -0.044 RESID 110 (L): N 119.908 119.908 117.466 2.442 RESID 110 (L): C 178.170 178.170 179.113 -0.943 RESID 110 (L): CA 57.941 57.941 57.111 0.830 RESID 110 (L): CB 41.055 41.055 40.024 1.031 RESID 110 (L): H 7.744 7.744 7.660 0.084 RESID 111 (L): N 116.594 116.594 119.834 -3.240 RESID 111 (L): C 178.960 178.960 177.767 1.193 RESID 111 (L): CA 57.366 57.366 57.708 -0.342 RESID 111 (L): CB 40.259 40.259 41.185 -0.926 RESID 111 (L): H 7.732 7.732 7.672 0.060 RESID 112 (A): N 121.020 121.020 120.276 0.744 RESID 112 (A): C 178.700 178.700 179.089 -0.389 RESID 112 (A): CA 55.432 55.432 54.645 0.786 RESID 112 (A): CB 18.214 18.214 17.574 0.640 RESID 112 (A): H 8.121 8.121 7.168 0.953 RESID 113 (F): N 118.369 118.369 115.504 2.865 RESID 113 (F): C 176.091 176.091 177.613 -1.522 RESID 113 (F): CA 61.388 61.388 58.469 2.919 RESID 113 (F): CB 39.688 39.688 37.650 2.038 RESID 113 (F): H 8.237 8.237 6.902 1.335 RESID 114 (L): N 114.214 114.214 118.775 -4.561 RESID 114 (L): C 177.038 177.038 177.994 -0.956 RESID 114 (L): CA 56.358 56.358 58.018 -1.660 RESID 114 (L): CB 42.716 42.716 41.735 0.981 RESID 114 (L): H 7.576 7.576 7.446 0.130 RESID 115 (W): N 112.667 112.667 118.146 -5.479 RESID 115 (W): C 180.163 180.163 177.616 2.547 RESID 115 (W): CA 55.930 55.930 59.034 -3.104 RESID 115 (W): H 8.542 8.542 7.324 1.218 RESID 116 (L): N 122.144 122.144 120.923 1.221 RESID 116 (L): C 175.953 175.953 176.697 -0.744 RESID 116 (L): CA 59.924 59.924 58.346 1.578 RESID 116 (L): CB 39.097 39.097 40.270 -1.173 RESID 116 (L): H 8.996 8.996 7.757 1.239 RESID 117 (P): C 174.220 174.220 177.295 -3.075 RESID 117 (P): CA 66.300 66.300 64.250 2.050 RESID 118 (A): N 110.603 110.603 119.912 -9.309 RESID 118 (A): C 177.162 177.162 178.532 -1.370 RESID 118 (A): CA 52.670 52.670 53.651 -0.981 RESID 118 (A): CB 18.853 18.853 19.281 -0.428 RESID 118 (A): H 6.633 6.633 7.509 -0.876 RESID 119 (I): N 113.492 113.492 115.045 -1.553 RESID 119 (I): CA 63.703 63.703 64.010 -0.307 RESID 119 (I): CB 39.605 39.605 36.626 2.979 RESID 119 (I): H 7.693 7.693 8.429 -0.736 RESID 121 (P): C 178.089 178.089 179.101 -1.012 RESID 121 (P): CA 66.004 66.004 65.754 0.250 RESID 122 (F): N 113.797 113.797 119.109 -5.312 RESID 122 (F): C 177.713 177.713 177.125 0.588 RESID 122 (F): CA 61.566 61.566 60.877 0.689 RESID 122 (F): CB 38.983 38.983 38.856 0.127 RESID 122 (F): H 6.846 6.846 8.256 -1.410 RESID 123 (A): N 121.512 121.512 121.169 0.343 RESID 123 (A): C 179.318 179.318 179.477 -0.159 RESID 123 (A): CA 54.975 54.975 54.992 -0.017 RESID 123 (A): CB 17.881 17.881 18.148 -0.267 RESID 123 (A): H 8.411 8.411 8.363 0.048 RESID 124 (G): N 104.093 104.093 107.336 -3.243 RESID 124 (G): C 175.410 175.410 176.289 -0.879 RESID 124 (G): CA 47.370 47.370 46.879 0.491 RESID 124 (G): H 8.455 8.455 8.395 0.060 RESID 125 (I): N 121.895 121.895 122.653 -0.758 RESID 125 (I): C 178.329 178.329 177.135 1.194 RESID 125 (I): CA 64.412 64.412 63.248 1.164 RESID 125 (I): H 7.954 7.954 8.130 -0.176 RESID 126 (A): N 122.768 122.768 123.406 -0.638 RESID 126 (A): C 180.341 180.341 179.487 0.854 RESID 126 (A): CA 55.266 55.266 55.134 0.132 RESID 126 (A): CB 18.226 18.226 17.959 0.267 RESID 126 (A): H 8.142 8.142 7.460 0.682 RESID 127 (I): N 116.752 116.752 118.353 -1.601 RESID 127 (I): C 177.993 177.993 177.389 0.604 RESID 127 (I): CA 63.877 63.877 64.562 -0.686 RESID 127 (I): CB 37.657 37.657 38.104 -0.447 RESID 127 (I): H 8.335 8.335 7.541 0.794 RESID 128 (S): N 116.351 116.351 114.922 1.429 RESID 128 (S): C 175.796 175.796 176.326 -0.530 RESID 128 (S): CA 61.818 61.818 61.914 -0.096 RESID 128 (S): H 7.939 7.939 7.589 0.350 RESID 129 (Q): N 118.082 118.082 120.972 -2.890 RESID 129 (Q): C 177.419 177.419 178.273 -0.854 RESID 129 (Q): CA 57.106 57.106 58.959 -1.853 RESID 129 (Q): CB 28.631 28.631 28.557 0.074 RESID 129 (Q): H 7.943 7.943 7.773 0.170 RESID 130 (T): N 113.484 113.484 113.597 -0.113 RESID 130 (T): C 175.627 175.627 175.863 -0.236 RESID 130 (T): CA 63.758 63.758 65.831 -2.073 RESID 130 (T): CB 69.182 69.182 68.708 0.474 RESID 130 (T): H 7.686 7.686 7.708 -0.022 RESID 131 (L): N 121.347 121.347 116.686 4.661 RESID 131 (L): C 177.522 177.522 177.242 0.280 RESID 131 (L): CA 56.307 56.307 55.500 0.807 RESID 131 (L): CB 41.711 41.711 42.386 -0.675 RESID 131 (L): H 8.071 8.071 7.473 0.598 RESID 132 (L): N 118.162 118.162 121.251 -3.089 RESID 132 (L): C 177.461 177.461 177.122 0.339 RESID 132 (L): CA 55.264 55.264 55.827 -0.563 RESID 132 (L): CB 41.613 41.613 42.981 -1.368 RESID 132 (L): H 7.810 7.810 7.722 0.088 RESID 133 (S): N 114.244 114.244 111.762 2.482 RESID 133 (S): C 174.363 174.363 172.215 2.148 RESID 133 (S): CA 59.019 59.019 57.612 1.407 RESID 133 (S): CB 64.634 64.634 64.588 0.046 RESID 133 (S): H 7.829 7.829 7.846 -0.017 RESID 134 (E): N 120.151 120.151 118.650 1.501 RESID 134 (E): C 175.935 175.935 174.330 1.605 RESID 134 (E): CA 56.301 56.301 55.751 0.550 RESID 134 (E): CB 30.129 30.129 32.334 -2.205 RESID 134 (E): H 8.054 8.054 8.240 -0.186 RESID 135 (N): N 118.890 118.890 121.385 -2.495 RESID 135 (N): C 174.272 174.272 173.451 0.821 RESID 135 (N): CA 51.390 51.390 51.199 0.191 RESID 135 (N): CB 39.129 39.129 40.677 -1.548 RESID 135 (N): H 8.305 8.305 8.438 -0.133 RESID 136 (P): C 177.960 177.960 178.766 -0.806 RESID 136 (P): CA 64.530 64.530 64.739 -0.209 RESID 136 (P): CB 31.809 31.809 32.159 -0.350 RESID 137 (L): N 117.735 117.735 119.404 -1.669 RESID 137 (L): C 179.217 179.217 178.966 0.251 RESID 137 (L): CA 57.039 57.039 58.050 -1.011 RESID 137 (L): CB 40.799 40.799 41.679 -0.880 RESID 137 (L): H 8.248 8.248 8.000 0.248 RESID 138 (V): N 119.589 119.589 119.209 0.380 RESID 138 (V): C 177.894 177.894 178.072 -0.178 RESID 138 (V): CA 64.727 64.727 66.909 -2.182 RESID 138 (V): CB 31.347 31.347 31.074 0.273 RESID 138 (V): H 7.483 7.483 9.354 -1.871 RESID 139 (M): N 119.431 119.431 118.247 1.184 RESID 139 (M): C 177.988 177.988 178.738 -0.750 RESID 139 (M): CA 57.403 57.403 57.817 -0.414 RESID 139 (M): CB 31.709 31.709 31.658 0.051 RESID 139 (M): H 7.837 7.837 7.625 0.212 RESID 140 (L): N 119.686 119.686 121.092 -1.406 RESID 140 (L): C 177.916 177.916 179.222 -1.306 RESID 140 (L): CA 56.877 56.877 58.133 -1.256 RESID 140 (L): CB 41.491 41.491 40.961 0.530 RESID 140 (L): H 7.926 7.926 8.915 -0.989 RESID 141 (S): N 114.167 114.167 115.321 -1.154 RESID 141 (S): C 176.030 176.030 177.344 -1.314 RESID 141 (S): CA 60.425 60.425 62.285 -1.860 RESID 141 (S): CB 63.956 63.956 63.356 0.600 RESID 141 (S): H 7.757 7.757 8.673 -0.916 RESID 142 (Y): N 121.679 121.679 121.248 0.431 RESID 142 (Y): C 177.659 177.659 178.170 -0.511 RESID 142 (Y): CA 59.673 59.673 60.629 -0.956 RESID 142 (Y): CB 38.079 38.079 37.903 0.176 RESID 142 (Y): H 7.965 7.965 9.044 -1.079 RESID 143 (G): N 107.396 107.396 107.817 -0.421 RESID 143 (G): C 174.877 174.877 176.045 -1.168 RESID 143 (G): CA 46.343 46.343 47.368 -1.025 RESID 143 (G): H 8.177 8.177 8.253 -0.076 RESID 144 (L): N 120.477 120.477 122.298 -1.821 RESID 144 (L): C 178.504 178.504 179.303 -0.799 RESID 144 (L): CA 56.270 56.270 57.304 -1.034 RESID 144 (L): CB 41.662 41.662 41.642 0.020 RESID 144 (L): H 8.055 8.055 7.402 0.653 RESID 145 (G): N 106.847 106.847 106.717 0.130 RESID 145 (G): C 175.375 175.375 175.658 -0.283 RESID 145 (G): CA 45.582 45.582 46.720 -1.138 RESID 145 (G): H 8.066 8.066 7.555 0.511 RESID 146 (M): N 120.376 120.376 121.618 -1.242 RESID 146 (M): C 176.663 176.663 177.952 -1.289 RESID 146 (M): CA 57.030 57.030 58.643 -1.613 RESID 146 (M): CB 30.720 30.720 32.696 -1.976 RESID 146 (M): H 8.157 8.157 8.622 -0.465 RESID 147 (A): N 123.038 123.038 121.459 1.579 RESID 147 (A): C 178.917 178.917 179.591 -0.674 RESID 147 (A): CA 54.201 54.201 55.489 -1.288 RESID 147 (A): CB 18.810 18.810 18.039 0.771 RESID 147 (A): H 8.336 8.336 8.289 0.047 RESID 148 (V): N 117.795 117.795 114.953 2.842 RESID 148 (V): C 176.891 176.891 178.194 -1.303 RESID 148 (V): CA 64.157 64.157 65.986 -1.829 RESID 148 (V): CB 31.529 31.529 30.532 0.997 RESID 148 (V): H 7.908 7.908 7.487 0.421 RESID 149 (T): N 116.069 116.069 117.200 -1.131 RESID 149 (T): C 176.054 176.054 176.421 -0.367 RESID 149 (T): CA 63.308 63.308 67.551 -4.243 RESID 149 (T): H 7.414 7.414 7.377 0.037 RESID 150 (I): N 121.971 121.971 121.167 0.804 RESID 150 (I): C 177.715 177.715 176.808 0.907 RESID 150 (I): CA 64.319 64.319 64.353 -0.035 RESID 150 (I): CB 36.628 36.628 37.951 -1.323 RESID 150 (I): H 8.772 8.772 8.607 0.165 RESID 151 (A): N 122.272 122.272 121.536 0.736 RESID 151 (A): C 180.370 180.370 179.438 0.932 RESID 151 (A): CA 55.336 55.336 55.179 0.157 RESID 151 (A): CB 18.107 18.107 18.017 0.090 RESID 151 (A): H 8.163 8.163 7.578 0.585 RESID 152 (A): N 120.648 120.648 121.070 -0.422 RESID 152 (A): C 181.019 181.019 179.683 1.336 RESID 152 (A): CA 54.944 54.944 54.896 0.048 RESID 152 (A): CB 18.963 18.963 18.442 0.520 RESID 152 (A): H 7.877 7.877 7.439 0.438 RESID 153 (V): N 119.372 119.372 118.536 0.836 RESID 153 (V): C 178.197 178.197 177.783 0.414 RESID 153 (V): CA 66.289 66.289 65.253 1.036 RESID 153 (V): CB 30.770 30.770 31.863 -1.093 RESID 153 (V): H 8.118 8.118 7.547 0.571 RESID 154 (F): N 120.362 120.362 120.100 0.262 RESID 154 (F): C 177.733 177.733 177.318 0.415 RESID 154 (F): CA 61.412 61.412 61.034 0.378 RESID 154 (F): CB 38.465 38.465 38.728 -0.263 RESID 154 (F): H 8.508 8.508 8.258 0.250 RESID 155 (K): N 118.894 118.894 119.394 -0.500 RESID 155 (K): C 179.940 179.940 178.670 1.270 RESID 155 (K): CA 58.969 58.969 58.915 0.054 RESID 155 (K): CB 31.725 31.725 32.065 -0.340 RESID 155 (K): H 8.035 8.035 7.544 0.491 RESID 156 (M): N 118.853 118.853 118.065 0.788 RESID 156 (M): C 179.245 179.245 177.539 1.706 RESID 156 (M): CA 58.518 58.518 57.722 0.796 RESID 156 (M): CB 31.912 31.912 30.832 1.080 RESID 156 (M): H 8.014 8.014 7.412 0.602 RESID 157 (G): N 108.239 108.239 106.987 1.252 RESID 157 (G): C 174.637 174.637 174.812 -0.175 RESID 157 (G): CA 47.204 47.204 45.950 1.254 RESID 157 (G): H 8.614 8.614 7.602 1.012 RESID 158 (E): N 122.902 122.902 119.868 3.034 RESID 158 (E): C 177.851 177.851 175.111 2.740 RESID 158 (E): CA 60.203 60.203 55.175 5.028 RESID 158 (E): CB 28.870 28.870 30.717 -1.847 RESID 158 (E): H 8.550 8.550 7.578 0.972 RESID 159 (K): N 117.932 117.932 120.181 -2.249 RESID 159 (K): C 179.529 179.529 175.494 4.035 RESID 159 (K): CA 59.419 59.419 57.095 2.324 RESID 159 (K): CB 31.759 31.759 30.309 1.450 RESID 159 (K): H 7.641 7.641 8.412 -0.771 RESID 160 (F): N 120.614 120.614 125.192 -4.578 RESID 160 (F): C 178.511 178.511 175.695 2.816 RESID 160 (F): CA 61.580 61.580 59.881 1.699 RESID 160 (F): CB 39.909 39.909 39.706 0.203 RESID 160 (F): H 8.026 8.026 8.412 -0.386 RESID 161 (V): N 119.870 119.870 115.091 4.779 RESID 161 (V): C 177.347 177.347 175.922 1.425 RESID 161 (V): CA 66.121 66.121 60.635 5.486 RESID 161 (V): CB 30.935 30.935 34.818 -3.883 RESID 161 (V): H 8.628 8.628 7.960 0.668 RESID 162 (K): N 116.237 116.237 121.807 -5.570 RESID 162 (K): C 179.197 179.197 176.596 2.601 RESID 162 (K): CA 60.037 60.037 59.535 0.502 RESID 162 (K): CB 31.333 31.333 32.704 -1.371 RESID 162 (K): H 7.843 7.843 8.650 -0.807 RESID 163 (A): N 119.197 119.197 115.833 3.364 RESID 163 (A): C 178.635 178.635 175.498 3.137 RESID 163 (A): CA 53.681 53.681 51.974 1.707 RESID 163 (A): CB 19.586 19.586 20.008 -0.422 RESID 163 (A): H 7.630 7.630 7.779 -0.149 RESID 164 (N): N 115.956 115.956 116.150 -0.194 RESID 164 (N): C 175.556 175.556 175.345 0.211 RESID 164 (N): CA 52.267 52.267 53.091 -0.824 RESID 164 (N): CB 39.148 39.148 38.385 0.763 RESID 164 (N): H 7.326 7.326 8.212 -0.886 RESID 165 (F): N 121.612 121.612 122.979 -1.367 RESID 165 (F): C 177.069 177.069 176.625 0.444 RESID 165 (F): CA 62.921 62.921 60.895 2.026 RESID 165 (F): CB 39.427 39.427 39.126 0.301 RESID 165 (F): H 7.408 7.408 8.606 -1.198 RESID 166 (Q): N 117.147 117.147 116.739 0.408 RESID 166 (Q): C 178.922 178.922 178.086 0.836 RESID 166 (Q): CA 59.262 59.262 58.444 0.818 RESID 166 (Q): CB 26.811 26.811 28.049 -1.238 RESID 166 (Q): H 8.605 8.605 8.503 0.102 RESID 167 (L): N 121.946 121.946 119.563 2.383 RESID 167 (L): C 178.863 178.863 178.451 0.412 RESID 167 (L): CA 58.039 58.039 57.499 0.540 RESID 167 (L): CB 41.130 41.130 41.576 -0.446 RESID 167 (L): H 7.892 7.892 7.536 0.356 RESID 168 (I): N 118.751 118.751 118.757 -0.006 RESID 168 (I): C 179.908 179.908 177.623 2.285 RESID 168 (I): CA 63.886 63.886 63.806 0.081 RESID 168 (I): CB 36.170 36.170 37.724 -1.554 RESID 168 (I): H 8.065 8.065 7.181 0.884 RESID 169 (R): N 125.851 125.851 117.609 8.242 RESID 169 (R): C 177.579 177.579 178.083 -0.504 RESID 169 (R): CA 60.306 60.306 59.051 1.255 RESID 169 (R): CB 29.224 29.224 29.732 -0.508 RESID 169 (R): H 8.995 8.995 7.474 1.521 RESID 170 (K): N 119.586 119.586 117.945 1.641 RESID 170 (K): C 178.584 178.584 178.256 0.328 RESID 170 (K): CA 60.293 60.293 59.011 1.282 RESID 170 (K): CB 32.530 32.530 31.169 1.361 RESID 170 (K): H 7.663 7.663 7.314 0.349 RESID 171 (V): N 118.348 118.348 118.661 -0.313 RESID 171 (V): C 177.478 177.478 177.001 0.477 RESID 171 (V): CA 66.641 66.641 66.158 0.483 RESID 171 (V): CB 31.565 31.565 31.590 -0.025 RESID 171 (V): H 8.515 8.515 7.488 1.027 RESID 172 (T): N 115.172 115.172 113.250 1.922 RESID 172 (T): C 176.320 176.320 176.536 -0.216 RESID 172 (T): H 8.416 8.416 7.484 0.932 RESID 173 (G): N 108.801 108.801 108.958 -0.157 RESID 173 (G): C 174.138 174.138 175.359 -1.221 RESID 173 (G): CA 47.769 47.769 46.438 1.331 RESID 173 (G): H 8.505 8.505 7.620 0.885 RESID 174 (A): N 123.573 123.573 123.453 0.120 RESID 174 (A): C 178.782 178.782 179.144 -0.362 RESID 174 (A): CA 55.604 55.604 54.834 0.770 RESID 174 (A): CB 18.778 18.778 18.557 0.221 RESID 174 (A): H 8.038 8.038 7.285 0.753 RESID 175 (I): N 118.501 118.501 118.054 0.447 RESID 175 (I): C 178.247 178.247 178.022 0.225 RESID 175 (I): CA 65.412 65.412 63.285 2.127 RESID 175 (I): CB 37.671 37.671 36.481 1.190 RESID 175 (I): H 7.897 7.897 7.322 0.575 RESID 176 (V): N 120.104 120.104 117.815 2.289 RESID 176 (V): C 177.945 177.945 178.133 -0.188 RESID 176 (V): CA 67.761 67.761 65.853 1.908 RESID 176 (V): CB 30.662 30.662 30.720 -0.058 RESID 176 (V): H 8.321 8.321 7.837 0.484 RESID 177 (L): N 118.561 118.561 121.389 -2.828 RESID 177 (L): C 178.563 178.563 178.361 0.202 RESID 177 (L): CA 58.094 58.094 57.471 0.623 RESID 177 (L): CB 41.061 41.061 41.468 -0.407 RESID 177 (L): H 8.097 8.097 7.276 0.821 RESID 178 (L): N 120.868 120.868 119.217 1.651 RESID 178 (L): C 178.524 178.524 177.976 0.548 RESID 178 (L): CA 57.767 57.767 57.631 0.136 RESID 178 (L): CB 40.886 40.886 41.192 -0.306 RESID 178 (L): H 8.229 8.229 7.498 0.731 RESID 179 (Y): N 119.355 119.355 119.046 0.309 RESID 179 (Y): C 180.059 180.059 177.484 2.575 RESID 179 (Y): CA 63.844 63.844 60.637 3.207 RESID 179 (Y): CB 39.508 39.508 38.167 1.341 RESID 179 (Y): H 8.759 8.759 7.523 1.236 RESID 180 (L): N 118.984 118.984 118.998 -0.014 RESID 180 (L): C 179.079 179.079 178.957 0.122 RESID 180 (L): CA 58.879 58.879 57.092 1.787 RESID 180 (L): CB 41.899 41.899 40.555 1.344 RESID 180 (L): H 8.315 8.315 7.516 0.799 RESID 181 (A): N 121.826 121.826 122.370 -0.544 RESID 181 (A): C 180.009 180.009 179.110 0.899 RESID 181 (A): CA 55.700 55.700 55.070 0.630 RESID 181 (A): CB 17.713 17.713 18.745 -1.032 RESID 181 (A): H 8.480 8.480 8.238 0.242 RESID 182 (Y): N 118.039 118.039 117.996 0.043 RESID 182 (Y): CA 59.038 59.038 61.797 -2.759 RESID 182 (Y): H 8.856 8.856 8.010 0.846 RESID 183 (F): N 124.769 124.769 116.232 8.537 RESID 183 (F): CA 63.566 63.566 59.660 3.906 RESID 183 (F): H 9.764 9.764 7.611 2.153 N HA C CA CB H RESID 5 (F): 0.761 ----- ----- 0.089 0.126 -0.236 RESID 6 (A): ----- ----- 0.167 0.485 -0.211 0.515 RESID 7 (L): -2.426 ----- 0.949 -0.072 -0.853 1.080 RESID 8 (G): 3.219 ----- -0.237 -0.257 ----- 0.462 RESID 9 (I): 2.860 ----- 0.595 0.613 -0.775 0.231 RESID 10 (L): -3.095 ----- 0.166 -0.095 0.542 0.249 RESID 11 (S): 0.080 ----- ----- 0.140 0.279 0.626 RESID 12 (V): 0.330 ----- -0.981 -0.835 0.039 0.233 RESID 13 (F): -4.554 ----- 1.470 -2.064 0.380 -0.513 RESID 14 (S): -0.479 ----- ----- ----- ----- -0.045 RESID 15 (P): ----- ----- 1.331 3.097 ----- ----- RESID 16 (A): -4.512 ----- 0.777 1.831 -0.281 -0.311 RESID 17 (V): -7.032 ----- ----- 0.399 0.444 -0.883 RESID 18 (L): -2.421 ----- ----- 1.103 1.673 -0.204 RESID 19 (P): ----- ----- -0.374 0.857 ----- ----- RESID 20 (V): -4.472 ----- 0.316 -2.278 -0.085 -0.065 RESID 21 (V): 5.610 ----- ----- 3.727 ----- -0.698 RESID 24 (I): ----- ----- -2.020 ----- ----- ----- RESID 25 (F): 0.877 ----- -0.627 0.991 ----- -0.048 RESID 26 (A): -0.021 ----- ----- ----- 0.707 -0.810 RESID 27 (G): 1.323 ----- 1.417 0.727 ----- -0.135 RESID 28 (S): -0.804 ----- 2.643 0.670 1.321 -0.376 RESID 34 (D): ----- ----- -0.634 -0.422 ----- ----- RESID 35 (A): -0.499 ----- -0.072 0.888 0.786 0.671 RESID 36 (F): -0.649 ----- 0.295 1.617 0.451 0.697 RESID 37 (L): -0.371 ----- 1.269 0.935 -1.018 0.979 RESID 38 (I): 1.148 ----- -0.024 0.092 -1.109 0.503 RESID 39 (V): 0.994 ----- 2.210 0.630 -0.674 0.511 RESID 40 (A): 2.903 ----- -0.398 0.506 -1.000 1.864 RESID 41 (G): -0.094 ----- 0.171 0.290 ----- 0.851 RESID 42 (L): 6.870 ----- -0.685 0.656 0.761 0.800 RESID 46 (M): -0.821 ----- 1.426 -1.968 ----- 1.076 RESID 47 (L): -2.475 -0.287 -0.639 0.256 -0.029 0.456 RESID 48 (I): -0.319 ----- 2.420 0.723 0.076 0.622 RESID 49 (L): 2.779 ----- 0.379 0.827 -0.204 1.195 RESID 50 (G): 3.212 ----- 1.650 0.526 ----- 1.599 RESID 51 (Y): 4.716 ----- 1.116 1.621 -1.386 1.078 RESID 52 (T): 2.741 ----- 3.680 5.298 ----- 0.644 RESID 53 (A): -6.503 ----- 3.174 3.432 -0.269 1.095 RESID 54 (S): 2.690 ----- 2.148 -2.775 ----- -0.206 RESID 55 (L): 0.350 ----- 2.605 2.797 -1.455 0.335 RESID 56 (F): -5.165 ----- 2.304 4.527 0.892 -0.579 RESID 57 (F): -3.442 ----- -0.374 1.115 4.303 0.628 RESID 58 (G): 1.708 ----- -1.965 -1.931 ----- -0.825 RESID 59 (F): 6.397 ----- -0.548 2.018 2.144 1.004 RESID 60 (F): -4.942 ----- 0.812 -0.108 -1.099 0.550 RESID 61 (R): 0.500 ----- -0.861 2.151 -0.412 -0.389 RESID 62 (V): -1.039 ----- -0.764 1.848 -1.599 0.131 RESID 63 (V): -1.587 ----- -0.200 1.067 -0.672 -0.255 RESID 64 (A): -1.662 ----- 0.198 0.708 0.140 0.589 RESID 65 (M): -0.440 ----- -0.417 -0.810 -1.251 0.332 RESID 66 (L): ----- ----- 0.432 1.124 ----- ----- RESID 67 (F): -2.815 ----- 0.345 1.256 0.068 0.369 RESID 68 (L): 0.944 ----- 0.686 0.380 -0.060 0.586 RESID 71 (F): 3.375 ----- -0.136 -0.310 ----- 0.605 RESID 72 (A): -2.274 ----- -0.147 0.823 -0.296 0.885 RESID 73 (L): -4.786 ----- 2.655 0.405 -0.754 0.172 RESID 74 (I): 3.414 ----- 0.929 1.827 0.779 0.826 RESID 75 (L): -2.434 ----- -0.560 -0.200 0.871 0.456 RESID 76 (L): -0.220 ----- -1.307 -2.145 -0.702 0.037 RESID 77 (S): 2.661 ----- -0.454 -0.845 1.185 -0.251 RESID 78 (D): 0.004 ----- 0.501 -0.037 -1.605 0.541 RESID 79 (E): -2.204 ----- 0.219 -0.733 -0.325 -0.014 RESID 80 (L): 4.108 ----- 0.940 -0.871 0.312 -0.573 RESID 81 (D): 1.585 ----- 1.632 2.021 -0.189 0.341 RESID 82 (E): 4.537 ----- -0.115 0.615 -0.814 -0.023 RESID 83 (K): -1.800 ----- 0.518 -0.009 -0.068 -0.026 RESID 84 (V): 2.113 ----- -0.420 -0.665 0.059 0.116 RESID 85 (S): 0.267 ----- 0.765 0.386 0.841 -0.388 RESID 86 (I): -0.214 ----- 0.878 0.859 -0.290 0.767 RESID 87 (F): -0.195 ----- 0.866 -0.402 0.025 -0.781 RESID 88 (A): 0.828 ----- 0.022 0.595 0.784 0.955 RESID 89 (S): -0.833 ----- 0.797 -0.542 0.660 0.517 RESID 90 (R): 1.523 ----- 0.851 -0.555 0.655 0.558 RESID 91 (M): 0.132 ----- -0.465 -2.884 0.417 -0.254 RESID 92 (T): -3.634 ----- 0.309 -1.581 ----- -0.033 RESID 93 (S): 1.480 ----- 0.718 -0.118 -0.090 0.244 RESID 94 (G): 3.230 ----- 0.032 0.716 ----- 0.303 RESID 95 (L): 2.657 ----- 2.535 0.252 0.498 0.125 RESID 96 (S): 1.095 ----- 2.143 2.759 ----- 0.738 RESID 97 (W): -1.697 ----- 0.987 0.981 -0.319 0.544 RESID 98 (K): -5.040 ----- 0.516 -0.262 -1.802 -0.490 RESID 99 (I): -1.353 ----- -0.623 -0.597 -0.735 -0.300 RESID 100 (Q): ----- ----- 1.291 1.764 ----- ----- RESID 101 (T): -6.122 ----- 1.146 -1.042 0.102 -0.752 RESID 102 (L): 0.881 ----- -1.353 0.808 -0.599 -0.736 RESID 103 (P): ----- ----- 1.292 -1.692 -0.039 ----- RESID 104 (S): 6.226 ----- 2.177 3.801 -0.123 1.184 RESID 105 (F): -1.966 ----- 2.367 2.904 1.455 0.478 RESID 106 (F): -3.931 ----- -0.135 0.011 0.273 -0.303 RESID 107 (F): 5.402 ----- 0.797 0.779 2.030 -0.251 RESID 108 (G): -2.082 ----- -1.165 0.325 ----- 0.217 RESID 109 (M): 0.049 ----- -0.063 1.143 0.363 -0.044 RESID 110 (L): 2.442 ----- -0.943 0.830 1.031 0.084 RESID 111 (L): -3.240 ----- 1.193 -0.342 -0.926 0.060 RESID 112 (A): 0.744 ----- -0.389 0.786 0.640 0.953 RESID 113 (F): 2.865 ----- -1.522 2.919 2.038 1.335 RESID 114 (L): -4.561 ----- -0.956 -1.660 0.981 0.130 RESID 115 (W): -5.479 ----- 2.547 -3.104 ----- 1.218 RESID 116 (L): 1.221 ----- -0.744 1.578 -1.173 1.239 RESID 117 (P): ----- ----- -3.075 2.050 ----- ----- RESID 118 (A): -9.309 ----- -1.370 -0.981 -0.428 -0.876 RESID 119 (I): -1.553 ----- ----- -0.307 2.979 -0.736 RESID 121 (P): ----- ----- -1.012 0.250 ----- ----- RESID 122 (F): -5.312 ----- 0.588 0.689 0.127 -1.410 RESID 123 (A): 0.343 ----- -0.159 -0.017 -0.267 0.048 RESID 124 (G): -3.243 ----- -0.879 0.491 ----- 0.060 RESID 125 (I): -0.758 ----- 1.194 1.164 ----- -0.176 RESID 126 (A): -0.638 ----- 0.854 0.132 0.267 0.682 RESID 127 (I): -1.601 ----- 0.604 -0.686 -0.447 0.794 RESID 128 (S): 1.429 ----- -0.530 -0.096 ----- 0.350 RESID 129 (Q): -2.890 ----- -0.854 -1.853 0.074 0.170 RESID 130 (T): -0.113 ----- -0.236 -2.073 0.474 -0.022 RESID 131 (L): 4.661 ----- 0.280 0.807 -0.675 0.598 RESID 132 (L): -3.089 ----- 0.339 -0.563 -1.368 0.088 RESID 133 (S): 2.482 ----- 2.148 1.407 0.046 -0.017 RESID 134 (E): 1.501 ----- 1.605 0.550 -2.205 -0.186 RESID 135 (N): -2.495 ----- 0.821 0.191 -1.548 -0.133 RESID 136 (P): ----- ----- -0.806 -0.209 -0.350 ----- RESID 137 (L): -1.669 ----- 0.251 -1.011 -0.880 0.248 RESID 138 (V): 0.380 ----- -0.178 -2.182 0.273 -1.871 RESID 139 (M): 1.184 ----- -0.750 -0.414 0.051 0.212 RESID 140 (L): -1.406 ----- -1.306 -1.256 0.530 -0.989 RESID 141 (S): -1.154 ----- -1.314 -1.860 0.600 -0.916 RESID 142 (Y): 0.431 ----- -0.511 -0.956 0.176 -1.079 RESID 143 (G): -0.421 ----- -1.168 -1.025 ----- -0.076 RESID 144 (L): -1.821 ----- -0.799 -1.034 0.020 0.653 RESID 145 (G): 0.130 ----- -0.283 -1.138 ----- 0.511 RESID 146 (M): -1.242 ----- -1.289 -1.613 -1.976 -0.465 RESID 147 (A): 1.579 ----- -0.674 -1.288 0.771 0.047 RESID 148 (V): 2.842 ----- -1.303 -1.829 0.997 0.421 RESID 149 (T): -1.131 ----- -0.367 -4.243 ----- 0.037 RESID 150 (I): 0.804 ----- 0.907 -0.035 -1.323 0.165 RESID 151 (A): 0.736 ----- 0.932 0.157 0.090 0.585 RESID 152 (A): -0.422 ----- 1.336 0.048 0.520 0.438 RESID 153 (V): 0.836 ----- 0.414 1.036 -1.093 0.571 RESID 154 (F): 0.262 ----- 0.415 0.378 -0.263 0.250 RESID 155 (K): -0.500 ----- 1.270 0.054 -0.340 0.491 RESID 156 (M): 0.788 ----- 1.706 0.796 1.080 0.602 RESID 157 (G): 1.252 ----- -0.175 1.254 ----- 1.012 RESID 158 (E): 3.034 ----- 2.740 5.028 -1.847 0.972 RESID 159 (K): -2.249 ----- 4.035 2.324 1.450 -0.771 RESID 160 (F): -4.578 ----- 2.816 1.699 0.203 -0.386 RESID 161 (V): 4.779 ----- 1.425 5.486 -3.883 0.668 RESID 162 (K): -5.570 ----- 2.601 0.502 -1.371 -0.807 RESID 163 (A): 3.364 ----- 3.137 1.707 -0.422 -0.149 RESID 164 (N): -0.194 ----- 0.211 -0.824 0.763 -0.886 RESID 165 (F): -1.367 ----- 0.444 2.026 0.301 -1.198 RESID 166 (Q): 0.408 ----- 0.836 0.818 -1.238 0.102 RESID 167 (L): 2.383 ----- 0.412 0.540 -0.446 0.356 RESID 168 (I): -0.006 ----- 2.285 0.081 -1.554 0.884 RESID 169 (R): 8.242 ----- -0.504 1.255 -0.508 1.521 RESID 170 (K): 1.641 ----- 0.328 1.282 1.361 0.349 RESID 171 (V): -0.313 ----- 0.477 0.483 -0.025 1.027 RESID 172 (T): 1.922 ----- -0.216 ----- ----- 0.932 RESID 173 (G): -0.157 ----- -1.221 1.331 ----- 0.885 RESID 174 (A): 0.120 ----- -0.362 0.770 0.221 0.753 RESID 175 (I): 0.447 ----- 0.225 2.127 1.190 0.575 RESID 176 (V): 2.289 ----- -0.188 1.908 -0.058 0.484 RESID 177 (L): -2.828 ----- 0.202 0.623 -0.407 0.821 RESID 178 (L): 1.651 ----- 0.548 0.136 -0.306 0.731 RESID 179 (Y): 0.309 ----- 2.575 3.207 1.341 1.236 RESID 180 (L): -0.014 ----- 0.122 1.787 1.344 0.799 RESID 181 (A): -0.544 ----- 0.899 0.630 -1.032 0.242 RESID 182 (Y): 0.043 ----- ----- -2.759 ----- 0.846 RESID 183 (F): 8.537 ----- ----- 3.906 ----- 2.153 DATA CS_STAT_INFO N RMS: 2.953 ppm Count: 156 Average Difference: 0.073 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 1 Average Difference: 0.287 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 157 Average Difference: -0.412 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.636 ppm Count: 163 Average Difference: -0.422 +/- 1.586 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 131 Average Difference: 0.023 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 157 Average Difference: -0.243 +/- 0.658 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 121.762 -0.229 RESID 4 (A): C 177.632 177.632 178.371 -0.739 RESID 4 (A): CA 55.117 55.117 54.900 0.217 RESID 4 (A): CB 18.448 18.448 18.108 0.340 RESID 4 (A): H 7.977 7.977 8.187 -0.210 RESID 5 (F): N 119.988 119.988 118.263 1.725 RESID 5 (F): CA 60.759 60.759 61.039 -0.280 RESID 5 (F): CB 39.221 39.221 38.080 1.141 RESID 5 (F): H 8.210 8.210 8.008 0.202 RESID 6 (A): C 179.794 179.794 179.486 0.308 RESID 6 (A): CA 55.619 55.619 54.855 0.764 RESID 6 (A): CB 17.911 17.911 17.933 -0.022 RESID 6 (A): H 8.417 8.417 8.128 0.289 RESID 7 (L): N 115.852 115.852 119.461 -3.609 RESID 7 (L): C 180.196 180.196 178.903 1.293 RESID 7 (L): CA 57.528 57.528 57.298 0.230 RESID 7 (L): CB 40.060 40.060 41.650 -1.590 RESID 7 (L): H 8.741 8.741 7.679 1.062 RESID 8 (G): N 110.199 110.199 106.750 3.449 RESID 8 (G): C 176.430 176.430 176.223 0.207 RESID 8 (G): CA 46.960 46.960 47.255 -0.295 RESID 8 (G): H 8.179 8.179 7.734 0.445 RESID 9 (I): N 122.346 122.346 122.954 -0.608 RESID 9 (I): C 178.143 178.143 177.202 0.941 RESID 9 (I): CA 65.048 65.048 64.189 0.859 RESID 9 (I): CB 36.841 36.841 38.326 -1.485 RESID 9 (I): H 7.788 7.788 7.479 0.309 RESID 10 (L): N 117.560 117.560 117.988 -0.428 RESID 10 (L): C 179.501 179.501 178.835 0.666 RESID 10 (L): CA 58.068 58.068 58.722 -0.654 RESID 10 (L): CB 40.776 40.776 40.742 0.034 RESID 10 (L): H 8.044 8.044 7.621 0.423 RESID 11 (S): N 113.830 113.830 114.782 -0.952 RESID 11 (S): CA 61.769 61.769 61.429 0.340 RESID 11 (S): CB 63.395 63.395 63.097 0.298 RESID 11 (S): H 8.140 8.140 7.805 0.335 RESID 12 (V): N 121.343 121.343 120.714 0.629 RESID 12 (V): C 176.753 176.753 178.150 -1.397 RESID 12 (V): CA 64.583 64.583 65.133 -0.550 RESID 12 (V): CB 31.067 31.067 30.920 0.147 RESID 12 (V): H 7.587 7.587 7.332 0.255 RESID 13 (F): N 115.225 115.225 120.265 -5.040 RESID 13 (F): C 177.349 177.349 176.261 1.088 RESID 13 (F): CA 58.730 58.730 60.358 -1.628 RESID 13 (F): CB 39.785 39.785 38.903 0.882 RESID 13 (F): H 7.474 7.474 7.616 -0.142 RESID 14 (S): N 116.075 116.075 115.459 0.616 RESID 14 (S): H 7.955 7.955 7.813 0.142 RESID 15 (P): C 177.590 177.590 176.618 0.972 RESID 15 (P): CA 65.464 65.464 62.458 3.006 RESID 16 (A): N 116.288 116.288 122.615 -6.327 RESID 16 (A): C 177.563 177.563 176.843 0.720 RESID 16 (A): CA 53.010 53.010 51.449 1.561 RESID 16 (A): CB 19.975 19.975 20.174 -0.199 RESID 16 (A): H 7.455 7.455 7.873 -0.418 RESID 17 (V): N 112.072 112.072 119.229 -7.157 RESID 17 (V): CA 63.117 63.117 62.888 0.229 RESID 17 (V): CB 33.209 33.209 32.388 0.821 RESID 17 (V): H 7.525 7.525 8.503 -0.978 RESID 18 (L): N 121.205 121.205 121.645 -0.440 RESID 18 (L): CA 58.971 58.971 57.026 1.945 RESID 18 (L): CB 41.161 41.161 40.280 0.881 RESID 18 (L): H 8.191 8.191 8.318 -0.127 RESID 19 (P): C 177.697 177.697 177.044 0.653 RESID 19 (P): CA 65.181 65.181 64.417 0.764 RESID 20 (V): N 111.723 111.723 109.819 1.904 RESID 20 (V): C 177.137 177.137 175.099 2.038 RESID 20 (V): CA 62.494 62.494 63.852 -1.358 RESID 20 (V): CB 31.677 31.677 30.452 1.225 RESID 20 (V): H 7.571 7.571 8.044 -0.473 RESID 21 (V): N 121.705 121.705 117.304 4.401 RESID 21 (V): CA 68.305 68.305 63.714 4.591 RESID 21 (V): H 7.732 7.732 7.981 -0.249 RESID 24 (I): C 174.359 174.359 176.029 -1.670 RESID 25 (F): N 120.132 120.132 121.608 -1.476 RESID 25 (F): C 175.945 175.945 175.706 0.239 RESID 25 (F): CA 60.544 60.544 57.224 3.320 RESID 25 (F): H 8.082 8.082 8.565 -0.483 RESID 26 (A): N 121.341 121.341 122.080 -0.739 RESID 26 (A): CB 19.784 19.784 20.571 -0.787 RESID 26 (A): H 7.539 7.539 7.458 0.081 RESID 27 (G): N 107.530 107.530 104.422 3.108 RESID 27 (G): C 174.252 174.252 172.331 1.921 RESID 27 (G): CA 45.474 45.474 44.336 1.138 RESID 27 (G): H 7.997 7.997 8.487 -0.490 RESID 28 (S): N 116.299 116.299 116.877 -0.578 RESID 28 (S): C 175.759 175.759 173.788 1.971 RESID 28 (S): CA 58.526 58.526 56.705 1.821 RESID 28 (S): CB 64.373 64.373 64.975 -0.603 RESID 28 (S): H 8.115 8.115 8.127 -0.012 RESID 34 (D): C 177.621 177.621 178.624 -1.003 RESID 34 (D): CA 57.082 57.082 57.498 -0.416 RESID 35 (A): N 120.662 120.662 122.280 -1.618 RESID 35 (A): C 179.168 179.168 179.783 -0.615 RESID 35 (A): CA 55.459 55.459 54.656 0.803 RESID 35 (A): CB 18.819 18.819 18.390 0.430 RESID 35 (A): H 8.090 8.090 7.443 0.647 RESID 36 (F): N 117.638 117.638 118.187 -0.549 RESID 36 (F): C 177.057 177.057 177.861 -0.804 RESID 36 (F): CA 61.472 61.472 61.217 0.255 RESID 36 (F): CB 38.860 38.860 38.918 -0.058 RESID 36 (F): H 8.227 8.227 8.341 -0.114 RESID 37 (L): N 119.312 119.312 120.030 -0.718 RESID 37 (L): C 179.798 179.798 178.480 1.318 RESID 37 (L): CA 58.181 58.181 58.288 -0.108 RESID 37 (L): CB 40.835 40.835 41.912 -1.077 RESID 37 (L): H 8.588 8.588 7.939 0.649 RESID 38 (I): N 119.057 119.057 117.054 2.003 RESID 38 (I): C 177.597 177.597 178.055 -0.458 RESID 38 (I): CA 64.827 64.827 63.665 1.162 RESID 38 (I): CB 36.321 36.321 36.173 0.148 RESID 38 (I): H 7.932 7.932 7.460 0.472 RESID 39 (V): N 118.758 118.758 117.839 0.919 RESID 39 (V): C 179.533 179.533 177.241 2.292 RESID 39 (V): CA 66.687 66.687 66.511 0.176 RESID 39 (V): CB 30.598 30.598 30.839 -0.241 RESID 39 (V): H 7.922 7.922 7.453 0.469 RESID 40 (A): N 125.385 125.385 122.068 3.317 RESID 40 (A): C 179.200 179.200 179.578 -0.378 RESID 40 (A): CA 55.283 55.283 54.693 0.590 RESID 40 (A): CB 17.197 17.197 17.951 -0.753 RESID 40 (A): H 9.091 9.091 7.341 1.750 RESID 41 (G): N 106.978 106.978 107.052 -0.074 RESID 41 (G): C 176.171 176.171 176.005 0.166 RESID 41 (G): CA 47.322 47.322 47.155 0.167 RESID 41 (G): H 8.565 8.565 7.762 0.803 RESID 42 (L): N 126.914 126.914 119.715 7.199 RESID 42 (L): C 178.119 178.119 178.603 -0.484 RESID 42 (L): CA 58.523 58.523 58.053 0.470 RESID 42 (L): CB 42.125 42.125 41.187 0.938 RESID 42 (L): H 8.573 8.573 7.634 0.939 RESID 46 (M): N 121.710 121.710 121.516 0.194 RESID 46 (M): C 179.540 179.540 179.064 0.476 RESID 46 (M): CA 55.968 55.968 58.800 -2.832 RESID 46 (M): H 8.589 8.589 7.837 0.752 RESID 47 (L): N 117.448 117.448 120.080 -2.632 RESID 47 (L): HA 3.992 3.992 4.187 -0.195 RESID 47 (L): C 179.082 179.082 179.275 -0.193 RESID 47 (L): CA 58.157 58.157 57.819 0.338 RESID 47 (L): CB 41.858 41.858 41.702 0.156 RESID 47 (L): H 8.769 8.769 8.091 0.678 RESID 48 (I): N 117.500 117.500 117.246 0.254 RESID 48 (I): C 180.298 180.298 178.622 1.676 RESID 48 (I): CA 65.627 65.627 64.502 1.125 RESID 48 (I): CB 37.839 37.839 37.775 0.064 RESID 48 (I): H 8.093 8.093 7.441 0.652 RESID 49 (L): N 123.708 123.708 120.598 3.110 RESID 49 (L): C 179.721 179.721 178.709 1.012 RESID 49 (L): CA 58.788 58.788 57.493 1.295 RESID 49 (L): CB 40.761 40.761 41.909 -1.148 RESID 49 (L): H 8.833 8.833 7.842 0.991 RESID 50 (G): N 109.284 109.284 107.034 2.250 RESID 50 (G): C 176.937 176.937 174.657 2.280 RESID 50 (G): CA 47.821 47.821 46.993 0.828 RESID 50 (G): H 9.658 9.658 8.489 1.169 RESID 51 (Y): N 125.640 125.640 118.712 6.928 RESID 51 (Y): C 177.102 177.102 175.049 2.053 RESID 51 (Y): CA 61.948 61.948 56.919 5.029 RESID 51 (Y): CB 38.871 38.871 41.067 -2.196 RESID 51 (Y): H 8.795 8.795 7.573 1.222 RESID 52 (T): N 116.273 116.273 112.550 3.723 RESID 52 (T): C 176.969 176.969 173.974 2.995 RESID 52 (T): CA 67.972 67.972 62.950 5.022 RESID 52 (T): H 8.456 8.456 8.547 -0.091 RESID 53 (A): N 122.122 122.122 122.604 -0.482 RESID 53 (A): C 179.907 179.907 175.884 4.023 RESID 53 (A): CA 55.722 55.722 52.211 3.511 RESID 53 (A): CB 18.786 18.786 20.326 -1.540 RESID 53 (A): H 9.058 9.058 8.122 0.936 RESID 54 (S): N 115.434 115.434 118.382 -2.948 RESID 54 (S): C 176.433 176.433 174.498 1.935 RESID 54 (S): CA 55.828 55.828 59.278 -3.450 RESID 54 (S): H 8.040 8.040 7.649 0.391 RESID 55 (L): N 123.045 123.045 121.066 1.979 RESID 55 (L): C 178.789 178.789 176.689 2.100 RESID 55 (L): CA 57.633 57.633 55.106 2.527 RESID 55 (L): CB 41.293 41.293 42.307 -1.014 RESID 55 (L): H 8.255 8.255 7.529 0.726 RESID 56 (F): N 114.426 114.426 118.727 -4.301 RESID 56 (F): C 177.507 177.507 175.740 1.767 RESID 56 (F): CA 61.068 61.068 56.683 4.385 RESID 56 (F): CB 40.107 40.107 38.209 1.898 RESID 56 (F): H 7.590 7.590 7.665 -0.075 RESID 57 (F): N 114.701 114.701 117.826 -3.125 RESID 57 (F): C 176.203 176.203 175.885 0.318 RESID 57 (F): CA 58.503 58.503 58.509 -0.006 RESID 57 (F): CB 41.114 41.114 38.186 2.928 RESID 57 (F): H 8.514 8.514 8.325 0.189 RESID 58 (G): N 111.041 111.041 107.775 3.266 RESID 58 (G): C 174.240 174.240 175.711 -1.471 RESID 58 (G): CA 44.827 44.827 46.652 -1.825 RESID 58 (G): H 7.998 7.998 8.584 -0.586 RESID 59 (F): N 127.950 127.950 121.125 6.825 RESID 59 (F): C 176.612 176.612 176.186 0.426 RESID 59 (F): CA 61.598 61.598 58.245 3.353 RESID 59 (F): CB 40.870 40.870 38.302 2.568 RESID 59 (F): H 9.105 9.105 7.912 1.193 RESID 60 (F): N 114.868 114.868 120.077 -5.209 RESID 60 (F): C 177.989 177.989 176.578 1.411 RESID 60 (F): CA 61.517 61.517 60.386 1.131 RESID 60 (F): CB 38.248 38.248 38.808 -0.560 RESID 60 (F): H 8.796 8.796 6.962 1.834 RESID 61 (R): N 118.812 118.812 117.882 0.930 RESID 61 (R): C 177.813 177.813 178.276 -0.463 RESID 61 (R): CA 60.497 60.497 59.153 1.344 RESID 61 (R): CB 28.915 28.915 29.912 -0.997 RESID 61 (R): H 7.600 7.600 7.616 -0.016 RESID 62 (V): N 119.157 119.157 116.785 2.372 RESID 62 (V): C 177.670 177.670 177.686 -0.016 RESID 62 (V): CA 66.749 66.749 65.392 1.357 RESID 62 (V): CB 30.306 30.306 31.563 -1.257 RESID 62 (V): H 7.679 7.679 7.251 0.428 RESID 63 (V): N 117.999 117.999 119.495 -1.496 RESID 63 (V): C 177.639 177.639 178.247 -0.608 RESID 63 (V): CA 66.836 66.836 64.515 2.321 RESID 63 (V): CB 30.496 30.496 29.897 0.599 RESID 63 (V): H 7.429 7.429 7.287 0.142 RESID 64 (A): N 120.451 120.451 122.462 -2.011 RESID 64 (A): C 179.134 179.134 178.827 0.307 RESID 64 (A): CA 55.618 55.618 54.958 0.660 RESID 64 (A): CB 17.950 17.950 17.782 0.168 RESID 64 (A): H 8.169 8.169 7.497 0.672 RESID 65 (M): N 116.532 116.532 116.986 -0.454 RESID 65 (M): C 177.961 177.961 177.948 0.013 RESID 65 (M): CA 58.161 58.161 56.981 1.180 RESID 65 (M): CB 31.208 31.208 31.699 -0.491 RESID 65 (M): H 7.857 7.857 7.382 0.475 RESID 66 (L): C 179.022 179.022 179.446 -0.424 RESID 66 (L): CA 58.412 58.412 58.136 0.276 RESID 67 (F): N 116.877 116.877 118.183 -1.306 RESID 67 (F): C 177.908 177.908 177.646 0.262 RESID 67 (F): CA 62.402 62.402 59.889 2.513 RESID 67 (F): CB 39.203 39.203 37.420 1.783 RESID 67 (F): H 7.923 7.923 7.386 0.537 RESID 68 (L): N 118.860 118.860 120.210 -1.350 RESID 68 (L): C 179.032 179.032 178.425 0.607 RESID 68 (L): CA 58.397 58.397 57.575 0.822 RESID 68 (L): CB 40.803 40.803 41.436 -0.633 RESID 68 (L): H 8.167 8.167 6.622 1.545 RESID 71 (F): N 120.700 120.700 118.340 2.360 RESID 71 (F): C 177.670 177.670 177.596 0.074 RESID 71 (F): CA 60.528 60.528 61.417 -0.889 RESID 71 (F): H 7.847 7.847 7.406 0.441 RESID 72 (A): N 120.506 120.506 122.343 -1.837 RESID 72 (A): C 178.944 178.944 179.340 -0.396 RESID 72 (A): CA 55.461 55.461 54.713 0.748 RESID 72 (A): CB 17.829 17.829 18.109 -0.280 RESID 72 (A): H 8.533 8.533 7.750 0.783 RESID 73 (L): N 115.071 115.071 120.318 -5.247 RESID 73 (L): C 180.831 180.831 178.704 2.127 RESID 73 (L): CA 58.091 58.091 57.796 0.295 RESID 73 (L): CB 41.082 41.082 41.978 -0.896 RESID 73 (L): H 8.458 8.458 8.460 -0.002 RESID 74 (I): N 121.365 121.365 119.339 2.026 RESID 74 (I): C 178.287 178.287 177.569 0.718 RESID 74 (I): CA 65.335 65.335 64.613 0.722 RESID 74 (I): CB 37.453 37.453 37.938 -0.485 RESID 74 (I): H 8.220 8.220 7.272 0.948 RESID 75 (L): N 119.200 119.200 120.862 -1.662 RESID 75 (L): C 177.548 177.548 178.316 -0.768 RESID 75 (L): CA 56.938 56.938 57.928 -0.990 RESID 75 (L): CB 41.541 41.541 41.539 0.002 RESID 75 (L): H 7.866 7.866 7.244 0.622 RESID 76 (L): N 116.338 116.338 117.621 -1.283 RESID 76 (L): C 176.889 176.889 178.770 -1.881 RESID 76 (L): CA 54.807 54.807 57.648 -2.841 RESID 76 (L): CB 41.830 41.830 41.590 0.240 RESID 76 (L): H 7.432 7.432 7.570 -0.138 RESID 77 (S): N 114.630 114.630 112.633 1.997 RESID 77 (S): C 174.752 174.752 175.463 -0.711 RESID 77 (S): CA 58.967 58.967 60.648 -1.681 RESID 77 (S): CB 64.686 64.686 63.444 1.242 RESID 77 (S): H 7.423 7.423 7.687 -0.264 RESID 78 (D): N 123.054 123.054 121.955 1.099 RESID 78 (D): C 176.716 176.716 176.138 0.578 RESID 78 (D): CA 54.848 54.848 56.477 -1.629 RESID 78 (D): CB 40.423 40.423 41.505 -1.082 RESID 78 (D): H 8.294 8.294 8.118 0.176 RESID 79 (E): N 119.104 119.104 116.989 2.115 RESID 79 (E): C 176.391 176.391 175.124 1.267 RESID 79 (E): CA 56.258 56.258 56.003 0.255 RESID 79 (E): CB 29.656 29.656 31.357 -1.701 RESID 79 (E): H 8.384 8.384 8.413 -0.029 RESID 80 (L): N 121.254 121.254 121.823 -0.569 RESID 80 (L): C 177.164 177.164 176.884 0.280 RESID 80 (L): CA 54.670 54.670 55.006 -0.336 RESID 80 (L): CB 42.633 42.633 42.255 0.378 RESID 80 (L): H 7.637 7.637 8.184 -0.547 RESID 81 (D): N 123.410 123.410 120.226 3.184 RESID 81 (D): C 177.552 177.552 175.238 2.314 RESID 81 (D): CA 55.110 55.110 53.736 1.374 RESID 81 (D): CB 42.693 42.693 41.097 1.596 RESID 81 (D): H 8.403 8.403 8.577 -0.174 RESID 82 (E): N 125.047 125.047 118.120 6.927 RESID 82 (E): C 178.198 178.198 176.536 1.662 RESID 82 (E): CA 59.221 59.221 56.937 2.284 RESID 82 (E): CB 29.176 29.176 29.666 -0.490 RESID 82 (E): H 8.744 8.744 7.957 0.787 RESID 83 (K): N 118.476 118.476 118.938 -0.462 RESID 83 (K): C 179.356 179.356 177.021 2.335 RESID 83 (K): CA 59.170 59.170 58.508 0.662 RESID 83 (K): CB 31.509 31.509 31.665 -0.156 RESID 83 (K): H 8.607 8.607 8.735 -0.128 RESID 84 (V): N 118.407 118.407 114.668 3.739 RESID 84 (V): C 177.653 177.653 177.328 0.325 RESID 84 (V): CA 65.416 65.416 66.199 -0.783 RESID 84 (V): CB 31.313 31.313 31.559 -0.246 RESID 84 (V): H 7.870 7.870 8.056 -0.186 RESID 85 (S): N 116.146 116.146 115.378 0.768 RESID 85 (S): C 177.496 177.496 176.261 1.235 RESID 85 (S): CA 61.764 61.764 61.019 0.745 RESID 85 (S): CB 63.654 63.654 62.684 0.970 RESID 85 (S): H 8.083 8.083 8.300 -0.217 RESID 86 (I): N 122.570 122.570 120.636 1.934 RESID 86 (I): C 178.698 178.698 177.322 1.376 RESID 86 (I): CA 64.526 64.526 64.129 0.397 RESID 86 (I): CB 37.393 37.393 37.635 -0.242 RESID 86 (I): H 8.102 8.102 7.240 0.862 RESID 87 (F): N 121.340 121.340 120.796 0.544 RESID 87 (F): C 177.671 177.671 176.172 1.499 RESID 87 (F): CA 61.098 61.098 60.745 0.353 RESID 87 (F): CB 39.151 39.151 38.284 0.867 RESID 87 (F): H 7.719 7.719 7.526 0.193 RESID 88 (A): N 120.921 120.921 120.601 0.320 RESID 88 (A): C 180.030 180.030 179.473 0.557 RESID 88 (A): CA 55.147 55.147 54.224 0.923 RESID 88 (A): CB 19.053 19.053 17.799 1.254 RESID 88 (A): H 8.679 8.679 7.319 1.360 RESID 89 (S): N 114.285 114.285 115.149 -0.864 RESID 89 (S): C 177.040 177.040 176.509 0.531 RESID 89 (S): CA 61.314 61.314 61.352 -0.038 RESID 89 (S): CB 63.371 63.371 62.769 0.602 RESID 89 (S): H 8.242 8.242 7.531 0.711 RESID 90 (R): N 121.829 121.829 121.357 0.472 RESID 90 (R): C 179.247 179.247 178.106 1.141 RESID 90 (R): CA 58.444 58.444 58.752 -0.307 RESID 90 (R): CB 29.532 29.532 29.482 0.050 RESID 90 (R): H 7.907 7.907 7.515 0.392 RESID 91 (M): N 117.124 117.124 116.974 0.150 RESID 91 (M): C 177.504 177.504 178.330 -0.826 RESID 91 (M): CA 57.152 57.152 59.860 -2.708 RESID 91 (M): CB 32.510 32.510 31.976 0.534 RESID 91 (M): H 7.930 7.930 8.042 -0.112 RESID 92 (T): N 108.478 108.478 113.695 -5.217 RESID 92 (T): C 176.367 176.367 176.147 0.220 RESID 92 (T): CA 63.564 63.564 65.894 -2.330 RESID 92 (T): H 7.847 7.847 7.633 0.214 RESID 93 (S): N 117.950 117.950 116.369 1.581 RESID 93 (S): C 176.552 176.552 176.654 -0.102 RESID 93 (S): CA 60.821 60.821 61.388 -0.567 RESID 93 (S): CB 63.311 63.311 63.705 -0.394 RESID 93 (S): H 7.732 7.732 7.662 0.070 RESID 94 (G): N 111.265 111.265 109.030 2.235 RESID 94 (G): C 175.198 175.198 174.339 0.859 RESID 94 (G): CA 46.021 46.021 45.441 0.580 RESID 94 (G): H 8.419 8.419 8.092 0.327 RESID 95 (L): N 121.019 121.019 116.840 4.179 RESID 95 (L): C 177.810 177.810 175.542 2.268 RESID 95 (L): CA 56.012 56.012 56.183 -0.171 RESID 95 (L): CB 42.122 42.122 42.292 -0.170 RESID 95 (L): H 7.849 7.849 7.664 0.185 RESID 96 (S): N 115.465 115.465 117.055 -1.590 RESID 96 (S): C 175.543 175.543 174.419 1.124 RESID 96 (S): CA 60.151 60.151 57.590 2.561 RESID 96 (S): H 8.349 8.349 8.190 0.159 RESID 97 (W): N 121.711 121.711 124.218 -2.507 RESID 97 (W): C 176.973 176.973 176.388 0.585 RESID 97 (W): CA 58.250 58.250 57.320 0.930 RESID 97 (W): CB 28.899 28.899 26.830 2.069 RESID 97 (W): H 7.723 7.723 8.209 -0.485 RESID 98 (K): N 119.868 119.868 123.937 -4.069 RESID 98 (K): C 178.021 178.021 177.478 0.543 RESID 98 (K): CA 56.340 56.340 57.642 -1.302 RESID 98 (K): CB 31.933 31.933 33.022 -1.089 RESID 98 (K): H 7.855 7.855 8.359 -0.504 RESID 99 (I): N 120.044 120.044 118.559 1.485 RESID 99 (I): C 176.769 176.769 176.025 0.744 RESID 99 (I): CA 62.758 62.758 60.569 2.189 RESID 99 (I): CB 37.809 37.809 37.331 0.478 RESID 99 (I): H 8.069 8.069 8.121 -0.052 RESID 100 (Q): C 176.315 176.315 174.836 1.479 RESID 100 (Q): CA 57.486 57.486 57.158 0.327 RESID 101 (T): N 109.873 109.873 119.802 -9.929 RESID 101 (T): C 174.664 174.664 173.252 1.412 RESID 101 (T): CA 61.709 61.709 62.553 -0.844 RESID 101 (T): CB 69.290 69.290 69.701 -0.411 RESID 101 (T): H 7.508 7.508 8.450 -0.942 RESID 102 (L): N 124.434 124.434 125.701 -1.267 RESID 102 (L): C 174.681 174.681 174.364 0.317 RESID 102 (L): CA 53.063 53.063 52.402 0.661 RESID 102 (L): CB 41.139 41.139 42.381 -1.242 RESID 102 (L): H 7.569 7.569 8.241 -0.672 RESID 103 (P): C 178.076 178.076 176.372 1.704 RESID 103 (P): CA 62.570 62.570 62.879 -0.309 RESID 103 (P): CB 31.534 31.534 32.733 -1.199 RESID 104 (S): N 119.929 119.929 118.466 1.463 RESID 104 (S): C 176.432 176.432 174.141 2.291 RESID 104 (S): CA 61.976 61.976 57.892 4.084 RESID 104 (S): CB 63.611 63.611 63.801 -0.190 RESID 104 (S): H 8.784 8.784 8.507 0.277 RESID 105 (F): N 119.519 119.519 124.993 -5.474 RESID 105 (F): C 176.852 176.852 173.947 2.905 RESID 105 (F): CA 60.162 60.162 56.139 4.023 RESID 105 (F): CB 38.455 38.455 37.742 0.713 RESID 105 (F): H 8.620 8.620 8.466 0.154 RESID 106 (F): N 118.809 118.809 118.330 0.479 RESID 106 (F): C 176.741 176.741 175.501 1.240 RESID 106 (F): CA 61.421 61.421 57.367 4.054 RESID 106 (F): CB 38.788 38.788 35.611 3.177 RESID 106 (F): H 7.519 7.519 7.792 -0.273 RESID 107 (F): N 117.382 117.382 121.648 -4.266 RESID 107 (F): C 177.771 177.771 177.336 0.435 RESID 107 (F): CA 61.099 61.099 62.494 -1.395 RESID 107 (F): CB 38.677 38.677 39.369 -0.692 RESID 107 (F): H 7.903 7.903 8.701 -0.798 RESID 108 (G): N 105.340 105.340 106.673 -1.333 RESID 108 (G): C 174.574 174.574 175.823 -1.249 RESID 108 (G): CA 47.508 47.508 47.483 0.025 RESID 108 (G): H 8.351 8.351 9.042 -0.691 RESID 109 (M): N 119.831 119.831 119.920 -0.089 RESID 109 (M): C 177.522 177.522 177.835 -0.313 RESID 109 (M): CA 58.658 58.658 56.115 2.543 RESID 109 (M): CB 32.106 32.106 31.258 0.848 RESID 109 (M): H 7.919 7.919 7.945 -0.026 RESID 110 (L): N 119.908 119.908 119.246 0.662 RESID 110 (L): C 178.170 178.170 178.734 -0.564 RESID 110 (L): CA 57.941 57.941 57.634 0.307 RESID 110 (L): CB 41.055 41.055 40.967 0.088 RESID 110 (L): H 7.744 7.744 7.806 -0.062 RESID 111 (L): N 116.594 116.594 119.537 -2.943 RESID 111 (L): C 178.960 178.960 177.948 1.012 RESID 111 (L): CA 57.366 57.366 57.533 -0.167 RESID 111 (L): CB 40.259 40.259 41.362 -1.103 RESID 111 (L): H 7.732 7.732 7.238 0.494 RESID 112 (A): N 121.020 121.020 121.093 -0.073 RESID 112 (A): C 178.700 178.700 179.398 -0.698 RESID 112 (A): CA 55.432 55.432 54.875 0.557 RESID 112 (A): CB 18.214 18.214 17.748 0.466 RESID 112 (A): H 8.121 8.121 7.088 1.033 RESID 113 (F): N 118.369 118.369 115.893 2.476 RESID 113 (F): C 176.091 176.091 177.325 -1.234 RESID 113 (F): CA 61.388 61.388 58.319 3.068 RESID 113 (F): CB 39.688 39.688 37.397 2.291 RESID 113 (F): H 8.237 8.237 6.832 1.405 RESID 114 (L): N 114.214 114.214 119.128 -4.914 RESID 114 (L): C 177.038 177.038 177.824 -0.786 RESID 114 (L): CA 56.358 56.358 57.744 -1.386 RESID 114 (L): CB 42.716 42.716 41.574 1.142 RESID 114 (L): H 7.576 7.576 7.334 0.242 RESID 115 (W): N 112.667 112.667 117.946 -5.279 RESID 115 (W): C 180.163 180.163 177.764 2.399 RESID 115 (W): CA 55.930 55.930 59.117 -3.187 RESID 115 (W): H 8.542 8.542 7.308 1.234 RESID 116 (L): N 122.144 122.144 120.872 1.272 RESID 116 (L): C 175.953 175.953 176.095 -0.142 RESID 116 (L): CA 59.924 59.924 57.408 2.516 RESID 116 (L): CB 39.097 39.097 39.038 0.059 RESID 116 (L): H 8.996 8.996 7.376 1.620 RESID 117 (P): C 174.220 174.220 177.395 -3.175 RESID 117 (P): CA 66.300 66.300 64.359 1.941 RESID 118 (A): N 110.603 110.603 119.105 -8.502 RESID 118 (A): C 177.162 177.162 178.330 -1.168 RESID 118 (A): CA 52.670 52.670 52.545 0.125 RESID 118 (A): CB 18.853 18.853 19.490 -0.637 RESID 118 (A): H 6.633 6.633 7.485 -0.852 RESID 119 (I): N 113.492 113.492 115.103 -1.611 RESID 119 (I): CA 63.703 63.703 64.001 -0.298 RESID 119 (I): CB 39.605 39.605 37.297 2.308 RESID 119 (I): H 7.693 7.693 8.237 -0.544 RESID 121 (P): C 178.089 178.089 178.994 -0.905 RESID 121 (P): CA 66.004 66.004 65.728 0.276 RESID 122 (F): N 113.797 113.797 119.444 -5.647 RESID 122 (F): C 177.713 177.713 177.086 0.627 RESID 122 (F): CA 61.566 61.566 61.157 0.409 RESID 122 (F): CB 38.983 38.983 38.770 0.213 RESID 122 (F): H 6.846 6.846 8.018 -1.172 RESID 123 (A): N 121.512 121.512 121.128 0.384 RESID 123 (A): C 179.318 179.318 179.486 -0.168 RESID 123 (A): CA 54.975 54.975 55.078 -0.103 RESID 123 (A): CB 17.881 17.881 18.012 -0.131 RESID 123 (A): H 8.411 8.411 8.627 -0.216 RESID 124 (G): N 104.093 104.093 107.022 -2.929 RESID 124 (G): C 175.410 175.410 176.119 -0.709 RESID 124 (G): CA 47.370 47.370 46.678 0.692 RESID 124 (G): H 8.455 8.455 7.882 0.573 RESID 125 (I): N 121.895 121.895 122.458 -0.563 RESID 125 (I): C 178.329 178.329 177.196 1.133 RESID 125 (I): CA 64.412 64.412 63.838 0.574 RESID 125 (I): H 7.954 7.954 8.033 -0.079 RESID 126 (A): N 122.768 122.768 122.040 0.728 RESID 126 (A): C 180.341 180.341 179.371 0.970 RESID 126 (A): CA 55.266 55.266 55.592 -0.326 RESID 126 (A): CB 18.226 18.226 17.802 0.424 RESID 126 (A): H 8.142 8.142 7.776 0.366 RESID 127 (I): N 116.752 116.752 117.681 -0.929 RESID 127 (I): C 177.993 177.993 177.385 0.608 RESID 127 (I): CA 63.877 63.877 63.882 -0.005 RESID 127 (I): CB 37.657 37.657 36.731 0.926 RESID 127 (I): H 8.335 8.335 7.468 0.867 RESID 128 (S): N 116.351 116.351 116.546 -0.195 RESID 128 (S): C 175.796 175.796 176.499 -0.703 RESID 128 (S): CA 61.818 61.818 61.390 0.428 RESID 128 (S): H 7.939 7.939 7.593 0.346 RESID 129 (Q): N 118.082 118.082 121.384 -3.302 RESID 129 (Q): C 177.419 177.419 178.310 -0.891 RESID 129 (Q): CA 57.106 57.106 58.577 -1.471 RESID 129 (Q): CB 28.631 28.631 28.528 0.103 RESID 129 (Q): H 7.943 7.943 7.641 0.302 RESID 130 (T): N 113.484 113.484 114.661 -1.177 RESID 130 (T): C 175.627 175.627 176.939 -1.312 RESID 130 (T): CA 63.758 63.758 65.569 -1.810 RESID 130 (T): CB 69.182 69.182 68.718 0.464 RESID 130 (T): H 7.686 7.686 7.596 0.090 RESID 131 (L): N 121.347 121.347 120.484 0.863 RESID 131 (L): C 177.522 177.522 176.682 0.840 RESID 131 (L): CA 56.307 56.307 57.003 -0.696 RESID 131 (L): CB 41.711 41.711 42.689 -0.978 RESID 131 (L): H 8.071 8.071 7.373 0.698 RESID 132 (L): N 118.162 118.162 116.030 2.132 RESID 132 (L): C 177.461 177.461 175.268 2.193 RESID 132 (L): CA 55.264 55.264 55.496 -0.232 RESID 132 (L): CB 41.613 41.613 42.937 -1.324 RESID 132 (L): H 7.810 7.810 7.518 0.292 RESID 133 (S): N 114.244 114.244 119.172 -4.928 RESID 133 (S): C 174.363 174.363 173.445 0.918 RESID 133 (S): CA 59.019 59.019 58.507 0.512 RESID 133 (S): CB 64.634 64.634 64.159 0.475 RESID 133 (S): H 7.829 7.829 8.677 -0.848 RESID 134 (E): N 120.151 120.151 119.950 0.201 RESID 134 (E): C 175.935 175.935 174.560 1.375 RESID 134 (E): CA 56.301 56.301 57.374 -1.073 RESID 134 (E): CB 30.129 30.129 28.504 1.625 RESID 134 (E): H 8.054 8.054 8.528 -0.474 RESID 135 (N): N 118.890 118.890 120.862 -1.972 RESID 135 (N): C 174.272 174.272 174.308 -0.036 RESID 135 (N): CA 51.390 51.390 50.604 0.786 RESID 135 (N): CB 39.129 39.129 40.218 -1.089 RESID 135 (N): H 8.305 8.305 8.060 0.245 RESID 136 (P): C 177.960 177.960 178.199 -0.239 RESID 136 (P): CA 64.530 64.530 64.780 -0.250 RESID 136 (P): CB 31.809 31.809 32.228 -0.419 RESID 137 (L): N 117.735 117.735 119.101 -1.366 RESID 137 (L): C 179.217 179.217 179.361 -0.144 RESID 137 (L): CA 57.039 57.039 58.146 -1.107 RESID 137 (L): CB 40.799 40.799 40.911 -0.112 RESID 137 (L): H 8.248 8.248 7.979 0.270 RESID 138 (V): N 119.589 119.589 118.902 0.687 RESID 138 (V): C 177.894 177.894 177.874 0.020 RESID 138 (V): CA 64.727 64.727 66.284 -1.557 RESID 138 (V): CB 31.347 31.347 31.220 0.128 RESID 138 (V): H 7.483 7.483 8.128 -0.645 RESID 139 (M): N 119.431 119.431 118.729 0.702 RESID 139 (M): C 177.988 177.988 178.199 -0.211 RESID 139 (M): CA 57.403 57.403 58.771 -1.368 RESID 139 (M): CB 31.709 31.709 32.422 -0.713 RESID 139 (M): H 7.837 7.837 7.306 0.531 RESID 140 (L): N 119.686 119.686 121.142 -1.456 RESID 140 (L): C 177.916 177.916 178.925 -1.009 RESID 140 (L): CA 56.877 56.877 57.851 -0.974 RESID 140 (L): CB 41.491 41.491 40.814 0.677 RESID 140 (L): H 7.926 7.926 8.270 -0.344 RESID 141 (S): N 114.167 114.167 115.183 -1.016 RESID 141 (S): C 176.030 176.030 177.076 -1.046 RESID 141 (S): CA 60.425 60.425 61.790 -1.365 RESID 141 (S): CB 63.956 63.956 63.326 0.630 RESID 141 (S): H 7.757 7.757 8.685 -0.928 RESID 142 (Y): N 121.679 121.679 121.250 0.429 RESID 142 (Y): C 177.659 177.659 178.587 -0.928 RESID 142 (Y): CA 59.673 59.673 59.423 0.250 RESID 142 (Y): CB 38.079 38.079 38.026 0.053 RESID 142 (Y): H 7.965 7.965 8.813 -0.848 RESID 143 (G): N 107.396 107.396 107.668 -0.272 RESID 143 (G): C 174.877 174.877 176.210 -1.333 RESID 143 (G): CA 46.343 46.343 47.337 -0.994 RESID 143 (G): H 8.177 8.177 8.623 -0.446 RESID 144 (L): N 120.477 120.477 122.860 -2.383 RESID 144 (L): C 178.504 178.504 179.479 -0.975 RESID 144 (L): CA 56.270 56.270 57.795 -1.525 RESID 144 (L): CB 41.662 41.662 41.561 0.101 RESID 144 (L): H 8.055 8.055 7.601 0.454 RESID 145 (G): N 106.847 106.847 106.741 0.106 RESID 145 (G): C 175.375 175.375 175.892 -0.517 RESID 145 (G): CA 45.582 45.582 47.053 -1.471 RESID 145 (G): H 8.066 8.066 7.566 0.500 RESID 146 (M): N 120.376 120.376 121.081 -0.705 RESID 146 (M): C 176.663 176.663 178.541 -1.878 RESID 146 (M): CA 57.030 57.030 56.907 0.122 RESID 146 (M): CB 30.720 30.720 31.964 -1.244 RESID 146 (M): H 8.157 8.157 7.929 0.228 RESID 147 (A): N 123.038 123.038 121.789 1.249 RESID 147 (A): C 178.917 178.917 179.881 -0.964 RESID 147 (A): CA 54.201 54.201 55.163 -0.962 RESID 147 (A): CB 18.810 18.810 17.983 0.827 RESID 147 (A): H 8.336 8.336 8.502 -0.166 RESID 148 (V): N 117.795 117.795 117.089 0.706 RESID 148 (V): C 176.891 176.891 178.238 -1.347 RESID 148 (V): CA 64.157 64.157 66.182 -2.025 RESID 148 (V): CB 31.529 31.529 31.695 -0.166 RESID 148 (V): H 7.908 7.908 7.446 0.462 RESID 149 (T): N 116.069 116.069 116.857 -0.788 RESID 149 (T): C 176.054 176.054 176.716 -0.662 RESID 149 (T): CA 63.308 63.308 67.229 -3.921 RESID 149 (T): H 7.414 7.414 7.433 -0.019 RESID 150 (I): N 121.971 121.971 118.805 3.166 RESID 150 (I): C 177.715 177.715 177.488 0.227 RESID 150 (I): CA 64.319 64.319 65.126 -0.807 RESID 150 (I): CB 36.628 36.628 36.580 0.048 RESID 150 (I): H 8.772 8.772 8.082 0.690 RESID 151 (A): N 122.272 122.272 122.734 -0.462 RESID 151 (A): C 180.370 180.370 179.365 1.005 RESID 151 (A): CA 55.336 55.336 55.368 -0.033 RESID 151 (A): CB 18.107 18.107 17.682 0.425 RESID 151 (A): H 8.163 8.163 7.788 0.375 RESID 152 (A): N 120.648 120.648 120.718 -0.070 RESID 152 (A): C 181.019 181.019 179.931 1.088 RESID 152 (A): CA 54.944 54.944 54.772 0.173 RESID 152 (A): CB 18.963 18.963 18.501 0.462 RESID 152 (A): H 7.877 7.877 7.521 0.356 RESID 153 (V): N 119.372 119.372 119.745 -0.373 RESID 153 (V): C 178.197 178.197 178.332 -0.135 RESID 153 (V): CA 66.289 66.289 66.450 -0.161 RESID 153 (V): CB 30.770 30.770 31.898 -1.128 RESID 153 (V): H 8.118 8.118 8.709 -0.591 RESID 154 (F): N 120.362 120.362 119.849 0.513 RESID 154 (F): C 177.733 177.733 177.738 -0.005 RESID 154 (F): CA 61.412 61.412 61.350 0.062 RESID 154 (F): CB 38.465 38.465 38.390 0.075 RESID 154 (F): H 8.508 8.508 8.969 -0.461 RESID 155 (K): N 118.894 118.894 118.597 0.297 RESID 155 (K): C 179.940 179.940 178.775 1.165 RESID 155 (K): CA 58.969 58.969 59.166 -0.197 RESID 155 (K): CB 31.725 31.725 31.753 -0.028 RESID 155 (K): H 8.035 8.035 8.011 0.024 RESID 156 (M): N 118.853 118.853 116.533 2.320 RESID 156 (M): C 179.245 179.245 177.665 1.580 RESID 156 (M): CA 58.518 58.518 58.061 0.457 RESID 156 (M): CB 31.912 31.912 31.047 0.865 RESID 156 (M): H 8.014 8.014 7.437 0.577 RESID 157 (G): N 108.239 108.239 106.355 1.884 RESID 157 (G): C 174.637 174.637 175.235 -0.598 RESID 157 (G): CA 47.204 47.204 46.853 0.351 RESID 157 (G): H 8.614 8.614 7.588 1.026 RESID 158 (E): N 122.902 122.902 119.287 3.615 RESID 158 (E): C 177.851 177.851 175.953 1.898 RESID 158 (E): CA 60.203 60.203 56.154 4.049 RESID 158 (E): CB 28.870 28.870 32.359 -3.489 RESID 158 (E): H 8.550 8.550 7.646 0.904 RESID 159 (K): N 117.932 117.932 119.384 -1.452 RESID 159 (K): C 179.529 179.529 175.035 4.494 RESID 159 (K): CA 59.419 59.419 56.053 3.366 RESID 159 (K): CB 31.759 31.759 33.206 -1.447 RESID 159 (K): H 7.641 7.641 7.592 0.049 RESID 160 (F): N 120.614 120.614 126.620 -6.006 RESID 160 (F): C 178.511 178.511 176.808 1.703 RESID 160 (F): CA 61.580 61.580 59.981 1.599 RESID 160 (F): CB 39.909 39.909 39.297 0.612 RESID 160 (F): H 8.026 8.026 8.626 -0.600 RESID 161 (V): N 119.870 119.870 115.593 4.277 RESID 161 (V): C 177.347 177.347 175.814 1.533 RESID 161 (V): CA 66.121 66.121 64.356 1.764 RESID 161 (V): CB 30.935 30.935 32.764 -1.829 RESID 161 (V): H 8.628 8.628 7.985 0.643 RESID 162 (K): N 116.237 116.237 120.201 -3.964 RESID 162 (K): C 179.197 179.197 174.423 4.774 RESID 162 (K): CA 60.037 60.037 57.274 2.763 RESID 162 (K): CB 31.333 31.333 33.368 -2.035 RESID 162 (K): H 7.843 7.843 7.994 -0.151 RESID 163 (A): N 119.197 119.197 120.859 -1.662 RESID 163 (A): C 178.635 178.635 175.218 3.417 RESID 163 (A): CA 53.681 53.681 51.972 1.709 RESID 163 (A): CB 19.586 19.586 18.980 0.606 RESID 163 (A): H 7.630 7.630 7.996 -0.366 RESID 164 (N): N 115.956 115.956 118.370 -2.414 RESID 164 (N): C 175.556 175.556 176.103 -0.547 RESID 164 (N): CA 52.267 52.267 53.422 -1.155 RESID 164 (N): CB 39.148 39.148 38.302 0.846 RESID 164 (N): H 7.326 7.326 8.247 -0.921 RESID 165 (F): N 121.612 121.612 120.426 1.186 RESID 165 (F): C 177.069 177.069 176.671 0.398 RESID 165 (F): CA 62.921 62.921 60.631 2.290 RESID 165 (F): CB 39.427 39.427 38.635 0.792 RESID 165 (F): H 7.408 7.408 8.533 -1.125 RESID 166 (Q): N 117.147 117.147 118.587 -1.440 RESID 166 (Q): C 178.922 178.922 177.663 1.259 RESID 166 (Q): CA 59.262 59.262 58.311 0.951 RESID 166 (Q): CB 26.811 26.811 27.563 -0.752 RESID 166 (Q): H 8.605 8.605 7.384 1.221 RESID 167 (L): N 121.946 121.946 120.293 1.653 RESID 167 (L): C 178.863 178.863 178.920 -0.057 RESID 167 (L): CA 58.039 58.039 56.783 1.256 RESID 167 (L): CB 41.130 41.130 41.909 -0.779 RESID 167 (L): H 7.892 7.892 7.327 0.565 RESID 168 (I): N 118.751 118.751 118.207 0.544 RESID 168 (I): C 179.908 179.908 177.446 2.462 RESID 168 (I): CA 63.886 63.886 63.967 -0.081 RESID 168 (I): CB 36.170 36.170 38.076 -1.906 RESID 168 (I): H 8.065 8.065 7.506 0.559 RESID 169 (R): N 125.851 125.851 118.800 7.051 RESID 169 (R): C 177.579 177.579 177.990 -0.411 RESID 169 (R): CA 60.306 60.306 59.301 1.004 RESID 169 (R): CB 29.224 29.224 29.921 -0.697 RESID 169 (R): H 8.995 8.995 7.768 1.227 RESID 170 (K): N 119.586 119.586 118.747 0.839 RESID 170 (K): C 178.584 178.584 178.616 -0.032 RESID 170 (K): CA 60.293 60.293 59.154 1.139 RESID 170 (K): CB 32.530 32.530 31.034 1.496 RESID 170 (K): H 7.663 7.663 7.582 0.081 RESID 171 (V): N 118.348 118.348 118.825 -0.477 RESID 171 (V): C 177.478 177.478 177.668 -0.190 RESID 171 (V): CA 66.641 66.641 66.456 0.185 RESID 171 (V): CB 31.565 31.565 31.217 0.348 RESID 171 (V): H 8.515 8.515 7.732 0.783 RESID 172 (T): N 115.172 115.172 113.244 1.928 RESID 172 (T): C 176.320 176.320 176.663 -0.343 RESID 172 (T): H 8.416 8.416 7.593 0.823 RESID 173 (G): N 108.801 108.801 109.049 -0.248 RESID 173 (G): C 174.138 174.138 175.274 -1.136 RESID 173 (G): CA 47.769 47.769 46.536 1.233 RESID 173 (G): H 8.505 8.505 7.607 0.898 RESID 174 (A): N 123.573 123.573 125.129 -1.556 RESID 174 (A): C 178.782 178.782 179.199 -0.417 RESID 174 (A): CA 55.604 55.604 54.607 0.997 RESID 174 (A): CB 18.778 18.778 18.526 0.252 RESID 174 (A): H 8.038 8.038 7.786 0.252 RESID 175 (I): N 118.501 118.501 118.839 -0.338 RESID 175 (I): C 178.247 178.247 177.728 0.519 RESID 175 (I): CA 65.412 65.412 65.119 0.293 RESID 175 (I): CB 37.671 37.671 38.229 -0.558 RESID 175 (I): H 7.897 7.897 7.545 0.352 RESID 176 (V): N 120.104 120.104 117.314 2.790 RESID 176 (V): C 177.945 177.945 177.842 0.103 RESID 176 (V): CA 67.761 67.761 65.707 2.054 RESID 176 (V): CB 30.662 30.662 31.615 -0.953 RESID 176 (V): H 8.321 8.321 7.585 0.736 RESID 177 (L): N 118.561 118.561 119.542 -0.981 RESID 177 (L): C 178.563 178.563 178.321 0.242 RESID 177 (L): CA 58.094 58.094 57.872 0.222 RESID 177 (L): CB 41.061 41.061 41.168 -0.107 RESID 177 (L): H 8.097 8.097 7.307 0.790 RESID 178 (L): N 120.868 120.868 119.557 1.311 RESID 178 (L): C 178.524 178.524 178.085 0.439 RESID 178 (L): CA 57.767 57.767 57.886 -0.119 RESID 178 (L): CB 40.886 40.886 41.102 -0.216 RESID 178 (L): H 8.229 8.229 7.225 1.004 RESID 179 (Y): N 119.355 119.355 119.590 -0.235 RESID 179 (Y): C 180.059 180.059 177.423 2.636 RESID 179 (Y): CA 63.844 63.844 60.764 3.079 RESID 179 (Y): CB 39.508 39.508 38.432 1.076 RESID 179 (Y): H 8.759 8.759 7.557 1.202 RESID 180 (L): N 118.984 118.984 118.800 0.184 RESID 180 (L): C 179.079 179.079 179.033 0.046 RESID 180 (L): CA 58.879 58.879 57.401 1.478 RESID 180 (L): CB 41.899 41.899 41.108 0.791 RESID 180 (L): H 8.315 8.315 7.491 0.824 RESID 181 (A): N 121.826 121.826 122.227 -0.401 RESID 181 (A): C 180.009 180.009 179.140 0.869 RESID 181 (A): CA 55.700 55.700 54.976 0.724 RESID 181 (A): CB 17.713 17.713 18.538 -0.825 RESID 181 (A): H 8.480 8.480 8.276 0.204 RESID 182 (Y): N 118.039 118.039 118.212 -0.173 RESID 182 (Y): CA 59.038 59.038 61.812 -2.774 RESID 182 (Y): H 8.856 8.856 7.930 0.926 RESID 183 (F): N 124.769 124.769 116.421 8.348 RESID 183 (F): CA 63.566 63.566 60.004 3.562 RESID 183 (F): H 9.764 9.764 7.602 2.162 N HA C CA CB H RESID 5 (F): 1.725 ----- ----- -0.280 1.141 0.202 RESID 6 (A): ----- ----- 0.308 0.764 -0.022 0.289 RESID 7 (L): -3.609 ----- 1.293 0.230 -1.590 1.062 RESID 8 (G): 3.449 ----- 0.207 -0.295 ----- 0.445 RESID 9 (I): -0.608 ----- 0.941 0.859 -1.485 0.309 RESID 10 (L): -0.428 ----- 0.666 -0.654 0.034 0.423 RESID 11 (S): -0.952 ----- ----- 0.340 0.298 0.335 RESID 12 (V): 0.629 ----- -1.397 -0.550 0.147 0.255 RESID 13 (F): -5.040 ----- 1.088 -1.628 0.882 -0.142 RESID 14 (S): 0.616 ----- ----- ----- ----- 0.142 RESID 15 (P): ----- ----- 0.972 3.006 ----- ----- RESID 16 (A): -6.327 ----- 0.720 1.561 -0.199 -0.418 RESID 17 (V): -7.157 ----- ----- 0.229 0.821 -0.978 RESID 18 (L): -0.440 ----- ----- 1.945 0.881 -0.127 RESID 19 (P): ----- ----- 0.653 0.764 ----- ----- RESID 20 (V): 1.904 ----- 2.038 -1.358 1.225 -0.473 RESID 21 (V): 4.401 ----- ----- 4.591 ----- -0.249 RESID 24 (I): ----- ----- -1.670 ----- ----- ----- RESID 25 (F): -1.476 ----- 0.239 3.320 ----- -0.483 RESID 26 (A): -0.739 ----- ----- ----- -0.787 0.081 RESID 27 (G): 3.108 ----- 1.921 1.138 ----- -0.490 RESID 28 (S): -0.578 ----- 1.971 1.821 -0.603 -0.012 RESID 34 (D): ----- ----- -1.003 -0.416 ----- ----- RESID 35 (A): -1.618 ----- -0.615 0.803 0.430 0.647 RESID 36 (F): -0.549 ----- -0.804 0.255 -0.058 -0.114 RESID 37 (L): -0.718 ----- 1.318 -0.108 -1.077 0.649 RESID 38 (I): 2.003 ----- -0.458 1.162 0.148 0.472 RESID 39 (V): 0.919 ----- 2.292 0.176 -0.241 0.469 RESID 40 (A): 3.317 ----- -0.378 0.590 -0.753 1.750 RESID 41 (G): -0.074 ----- 0.166 0.167 ----- 0.803 RESID 42 (L): 7.199 ----- -0.484 0.470 0.938 0.939 RESID 46 (M): 0.194 ----- 0.476 -2.832 ----- 0.752 RESID 47 (L): -2.632 -0.195 -0.193 0.338 0.156 0.678 RESID 48 (I): 0.254 ----- 1.676 1.125 0.064 0.652 RESID 49 (L): 3.110 ----- 1.012 1.295 -1.148 0.991 RESID 50 (G): 2.250 ----- 2.280 0.828 ----- 1.169 RESID 51 (Y): 6.928 ----- 2.053 5.029 -2.196 1.222 RESID 52 (T): 3.723 ----- 2.995 5.022 ----- -0.091 RESID 53 (A): -0.482 ----- 4.023 3.511 -1.540 0.936 RESID 54 (S): -2.948 ----- 1.935 -3.450 ----- 0.391 RESID 55 (L): 1.979 ----- 2.100 2.527 -1.014 0.726 RESID 56 (F): -4.301 ----- 1.767 4.385 1.898 -0.075 RESID 57 (F): -3.125 ----- 0.318 -0.006 2.928 0.189 RESID 58 (G): 3.266 ----- -1.471 -1.825 ----- -0.586 RESID 59 (F): 6.825 ----- 0.426 3.353 2.568 1.193 RESID 60 (F): -5.209 ----- 1.411 1.131 -0.560 1.834 RESID 61 (R): 0.930 ----- -0.463 1.344 -0.997 -0.016 RESID 62 (V): 2.372 ----- -0.016 1.357 -1.257 0.428 RESID 63 (V): -1.496 ----- -0.608 2.321 0.599 0.142 RESID 64 (A): -2.011 ----- 0.307 0.660 0.168 0.672 RESID 65 (M): -0.454 ----- 0.013 1.180 -0.491 0.475 RESID 66 (L): ----- ----- -0.424 0.276 ----- ----- RESID 67 (F): -1.306 ----- 0.262 2.513 1.783 0.537 RESID 68 (L): -1.350 ----- 0.607 0.822 -0.633 1.545 RESID 71 (F): 2.360 ----- 0.074 -0.889 ----- 0.441 RESID 72 (A): -1.837 ----- -0.396 0.748 -0.280 0.783 RESID 73 (L): -5.247 ----- 2.127 0.295 -0.896 -0.002 RESID 74 (I): 2.026 ----- 0.718 0.722 -0.485 0.948 RESID 75 (L): -1.662 ----- -0.768 -0.990 0.002 0.622 RESID 76 (L): -1.283 ----- -1.881 -2.841 0.240 -0.138 RESID 77 (S): 1.997 ----- -0.711 -1.681 1.242 -0.264 RESID 78 (D): 1.099 ----- 0.578 -1.629 -1.082 0.176 RESID 79 (E): 2.115 ----- 1.267 0.255 -1.701 -0.029 RESID 80 (L): -0.569 ----- 0.280 -0.336 0.378 -0.547 RESID 81 (D): 3.184 ----- 2.314 1.374 1.596 -0.174 RESID 82 (E): 6.927 ----- 1.662 2.284 -0.490 0.787 RESID 83 (K): -0.462 ----- 2.335 0.662 -0.156 -0.128 RESID 84 (V): 3.739 ----- 0.325 -0.783 -0.246 -0.186 RESID 85 (S): 0.768 ----- 1.235 0.745 0.970 -0.217 RESID 86 (I): 1.934 ----- 1.376 0.397 -0.242 0.862 RESID 87 (F): 0.544 ----- 1.499 0.353 0.867 0.193 RESID 88 (A): 0.320 ----- 0.557 0.923 1.254 1.360 RESID 89 (S): -0.864 ----- 0.531 -0.038 0.602 0.711 RESID 90 (R): 0.472 ----- 1.141 -0.307 0.050 0.392 RESID 91 (M): 0.150 ----- -0.826 -2.708 0.534 -0.112 RESID 92 (T): -5.217 ----- 0.220 -2.330 ----- 0.214 RESID 93 (S): 1.581 ----- -0.102 -0.567 -0.394 0.070 RESID 94 (G): 2.235 ----- 0.859 0.580 ----- 0.327 RESID 95 (L): 4.179 ----- 2.268 -0.171 -0.170 0.185 RESID 96 (S): -1.590 ----- 1.124 2.561 ----- 0.159 RESID 97 (W): -2.507 ----- 0.585 0.930 2.069 -0.485 RESID 98 (K): -4.069 ----- 0.543 -1.302 -1.089 -0.504 RESID 99 (I): 1.485 ----- 0.744 2.189 0.478 -0.052 RESID 100 (Q): ----- ----- 1.479 0.327 ----- ----- RESID 101 (T): -9.929 ----- 1.412 -0.844 -0.411 -0.942 RESID 102 (L): -1.267 ----- 0.317 0.661 -1.242 -0.672 RESID 103 (P): ----- ----- 1.704 -0.309 -1.199 ----- RESID 104 (S): 1.463 ----- 2.291 4.084 -0.190 0.277 RESID 105 (F): -5.474 ----- 2.905 4.023 0.713 0.154 RESID 106 (F): 0.479 ----- 1.240 4.054 3.177 -0.273 RESID 107 (F): -4.266 ----- 0.435 -1.395 -0.692 -0.798 RESID 108 (G): -1.333 ----- -1.249 0.025 ----- -0.691 RESID 109 (M): -0.089 ----- -0.313 2.543 0.848 -0.026 RESID 110 (L): 0.662 ----- -0.564 0.307 0.088 -0.062 RESID 111 (L): -2.943 ----- 1.012 -0.167 -1.103 0.494 RESID 112 (A): -0.073 ----- -0.698 0.557 0.466 1.033 RESID 113 (F): 2.476 ----- -1.234 3.068 2.291 1.405 RESID 114 (L): -4.914 ----- -0.786 -1.386 1.142 0.242 RESID 115 (W): -5.279 ----- 2.399 -3.187 ----- 1.234 RESID 116 (L): 1.272 ----- -0.142 2.516 0.059 1.620 RESID 117 (P): ----- ----- -3.175 1.941 ----- ----- RESID 118 (A): -8.502 ----- -1.168 0.125 -0.637 -0.852 RESID 119 (I): -1.611 ----- ----- -0.298 2.308 -0.544 RESID 121 (P): ----- ----- -0.905 0.276 ----- ----- RESID 122 (F): -5.647 ----- 0.627 0.409 0.213 -1.172 RESID 123 (A): 0.384 ----- -0.168 -0.103 -0.131 -0.216 RESID 124 (G): -2.929 ----- -0.709 0.692 ----- 0.573 RESID 125 (I): -0.563 ----- 1.133 0.574 ----- -0.079 RESID 126 (A): 0.728 ----- 0.970 -0.326 0.424 0.366 RESID 127 (I): -0.929 ----- 0.608 -0.005 0.926 0.867 RESID 128 (S): -0.195 ----- -0.703 0.428 ----- 0.346 RESID 129 (Q): -3.302 ----- -0.891 -1.471 0.103 0.302 RESID 130 (T): -1.177 ----- -1.312 -1.810 0.464 0.090 RESID 131 (L): 0.863 ----- 0.840 -0.696 -0.978 0.698 RESID 132 (L): 2.132 ----- 2.193 -0.232 -1.324 0.292 RESID 133 (S): -4.928 ----- 0.918 0.512 0.475 -0.848 RESID 134 (E): 0.201 ----- 1.375 -1.073 1.625 -0.474 RESID 135 (N): -1.972 ----- -0.036 0.786 -1.089 0.245 RESID 136 (P): ----- ----- -0.239 -0.250 -0.419 ----- RESID 137 (L): -1.366 ----- -0.144 -1.107 -0.112 0.270 RESID 138 (V): 0.687 ----- 0.020 -1.557 0.128 -0.645 RESID 139 (M): 0.702 ----- -0.211 -1.368 -0.713 0.531 RESID 140 (L): -1.456 ----- -1.009 -0.974 0.677 -0.344 RESID 141 (S): -1.016 ----- -1.046 -1.365 0.630 -0.928 RESID 142 (Y): 0.429 ----- -0.928 0.250 0.053 -0.848 RESID 143 (G): -0.272 ----- -1.333 -0.994 ----- -0.446 RESID 144 (L): -2.383 ----- -0.975 -1.525 0.101 0.454 RESID 145 (G): 0.106 ----- -0.517 -1.471 ----- 0.500 RESID 146 (M): -0.705 ----- -1.878 0.122 -1.244 0.228 RESID 147 (A): 1.249 ----- -0.964 -0.962 0.827 -0.166 RESID 148 (V): 0.706 ----- -1.347 -2.025 -0.166 0.462 RESID 149 (T): -0.788 ----- -0.662 -3.921 ----- -0.019 RESID 150 (I): 3.166 ----- 0.227 -0.807 0.048 0.690 RESID 151 (A): -0.462 ----- 1.005 -0.033 0.425 0.375 RESID 152 (A): -0.070 ----- 1.088 0.173 0.462 0.356 RESID 153 (V): -0.373 ----- -0.135 -0.161 -1.128 -0.591 RESID 154 (F): 0.513 ----- -0.005 0.062 0.075 -0.461 RESID 155 (K): 0.297 ----- 1.165 -0.197 -0.028 0.024 RESID 156 (M): 2.320 ----- 1.580 0.457 0.865 0.577 RESID 157 (G): 1.884 ----- -0.598 0.351 ----- 1.026 RESID 158 (E): 3.615 ----- 1.898 4.049 -3.489 0.904 RESID 159 (K): -1.452 ----- 4.494 3.366 -1.447 0.049 RESID 160 (F): -6.006 ----- 1.703 1.599 0.612 -0.600 RESID 161 (V): 4.277 ----- 1.533 1.764 -1.829 0.643 RESID 162 (K): -3.964 ----- 4.774 2.763 -2.035 -0.151 RESID 163 (A): -1.662 ----- 3.417 1.709 0.606 -0.366 RESID 164 (N): -2.414 ----- -0.547 -1.155 0.846 -0.921 RESID 165 (F): 1.186 ----- 0.398 2.290 0.792 -1.125 RESID 166 (Q): -1.440 ----- 1.259 0.951 -0.752 1.221 RESID 167 (L): 1.653 ----- -0.057 1.256 -0.779 0.565 RESID 168 (I): 0.544 ----- 2.462 -0.081 -1.906 0.559 RESID 169 (R): 7.051 ----- -0.411 1.004 -0.697 1.227 RESID 170 (K): 0.839 ----- -0.032 1.139 1.496 0.081 RESID 171 (V): -0.477 ----- -0.190 0.185 0.348 0.783 RESID 172 (T): 1.928 ----- -0.343 ----- ----- 0.823 RESID 173 (G): -0.248 ----- -1.136 1.233 ----- 0.898 RESID 174 (A): -1.556 ----- -0.417 0.997 0.252 0.252 RESID 175 (I): -0.338 ----- 0.519 0.293 -0.558 0.352 RESID 176 (V): 2.790 ----- 0.103 2.054 -0.953 0.736 RESID 177 (L): -0.981 ----- 0.242 0.222 -0.107 0.790 RESID 178 (L): 1.311 ----- 0.439 -0.119 -0.216 1.004 RESID 179 (Y): -0.235 ----- 2.636 3.079 1.076 1.202 RESID 180 (L): 0.184 ----- 0.046 1.478 0.791 0.824 RESID 181 (A): -0.401 ----- 0.869 0.724 -0.825 0.204 RESID 182 (Y): -0.173 ----- ----- -2.774 ----- 0.926 RESID 183 (F): 8.348 ----- ----- 3.562 ----- 2.162 DATA CS_STAT_INFO N RMS: 2.941 ppm Count: 156 Average Difference: 0.154 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 1 Average Difference: 0.195 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.365 ppm Count: 157 Average Difference: -0.484 +/- 1.281 ppm DATA CS_STAT_INFO CA RMS: 1.739 ppm Count: 163 Average Difference: -0.475 +/- 1.678 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 131 Average Difference: -0.014 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 157 Average Difference: -0.264 +/- 0.636 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 124.002 -2.469 RESID 4 (A): C 177.632 177.632 178.722 -1.090 RESID 4 (A): CA 55.117 55.117 55.116 0.001 RESID 4 (A): CB 18.448 18.448 18.037 0.411 RESID 4 (A): H 7.977 7.977 8.424 -0.447 RESID 5 (F): N 119.988 119.988 119.484 0.504 RESID 5 (F): CA 60.759 60.759 60.320 0.439 RESID 5 (F): CB 39.221 39.221 38.674 0.547 RESID 5 (F): H 8.210 8.210 8.288 -0.078 RESID 6 (A): C 179.794 179.794 179.569 0.225 RESID 6 (A): CA 55.619 55.619 54.837 0.782 RESID 6 (A): CB 17.911 17.911 17.950 -0.039 RESID 6 (A): H 8.417 8.417 8.415 0.002 RESID 7 (L): N 115.852 115.852 117.899 -2.047 RESID 7 (L): C 180.196 180.196 179.429 0.767 RESID 7 (L): CA 57.528 57.528 57.284 0.244 RESID 7 (L): CB 40.060 40.060 41.088 -1.028 RESID 7 (L): H 8.741 8.741 7.502 1.239 RESID 8 (G): N 110.199 110.199 107.317 2.882 RESID 8 (G): C 176.430 176.430 175.648 0.782 RESID 8 (G): CA 46.960 46.960 47.075 -0.115 RESID 8 (G): H 8.179 8.179 7.699 0.480 RESID 9 (I): N 122.346 122.346 122.067 0.279 RESID 9 (I): C 178.143 178.143 176.788 1.355 RESID 9 (I): CA 65.048 65.048 63.766 1.282 RESID 9 (I): CB 36.841 36.841 37.756 -0.915 RESID 9 (I): H 7.788 7.788 7.149 0.639 RESID 10 (L): N 117.560 117.560 120.403 -2.843 RESID 10 (L): C 179.501 179.501 178.498 1.003 RESID 10 (L): CA 58.068 58.068 57.918 0.150 RESID 10 (L): CB 40.776 40.776 41.658 -0.882 RESID 10 (L): H 8.044 8.044 7.484 0.560 RESID 11 (S): N 113.830 113.830 113.995 -0.165 RESID 11 (S): CA 61.769 61.769 61.587 0.182 RESID 11 (S): CB 63.395 63.395 63.484 -0.089 RESID 11 (S): H 8.140 8.140 7.775 0.365 RESID 12 (V): N 121.343 121.343 118.230 3.113 RESID 12 (V): C 176.753 176.753 177.917 -1.164 RESID 12 (V): CA 64.583 64.583 64.710 -0.127 RESID 12 (V): CB 31.067 31.067 31.116 -0.049 RESID 12 (V): H 7.587 7.587 7.494 0.093 RESID 13 (F): N 115.225 115.225 121.134 -5.909 RESID 13 (F): C 177.349 177.349 176.290 1.059 RESID 13 (F): CA 58.730 58.730 61.080 -2.350 RESID 13 (F): CB 39.785 39.785 38.739 1.046 RESID 13 (F): H 7.474 7.474 7.699 -0.225 RESID 14 (S): N 116.075 116.075 115.105 0.970 RESID 14 (S): H 7.955 7.955 8.327 -0.372 RESID 15 (P): C 177.590 177.590 175.741 1.849 RESID 15 (P): CA 65.464 65.464 62.213 3.251 RESID 16 (A): N 116.288 116.288 121.540 -5.252 RESID 16 (A): C 177.563 177.563 176.499 1.064 RESID 16 (A): CA 53.010 53.010 51.768 1.242 RESID 16 (A): CB 19.975 19.975 19.424 0.551 RESID 16 (A): H 7.455 7.455 8.029 -0.574 RESID 17 (V): N 112.072 112.072 119.691 -7.619 RESID 17 (V): CA 63.117 63.117 62.423 0.694 RESID 17 (V): CB 33.209 33.209 32.940 0.270 RESID 17 (V): H 7.525 7.525 8.319 -0.794 RESID 18 (L): N 121.205 121.205 126.129 -4.924 RESID 18 (L): CA 58.971 58.971 58.382 0.589 RESID 18 (L): CB 41.161 41.161 40.093 1.068 RESID 18 (L): H 8.191 8.191 8.377 -0.186 RESID 19 (P): C 177.697 177.697 176.203 1.494 RESID 19 (P): CA 65.181 65.181 63.498 1.683 RESID 20 (V): N 111.723 111.723 113.772 -2.049 RESID 20 (V): C 177.137 177.137 174.393 2.744 RESID 20 (V): CA 62.494 62.494 62.833 -0.339 RESID 20 (V): CB 31.677 31.677 30.581 1.097 RESID 20 (V): H 7.571 7.571 7.614 -0.043 RESID 21 (V): N 121.705 121.705 118.816 2.889 RESID 21 (V): CA 68.305 68.305 63.136 5.170 RESID 21 (V): H 7.732 7.732 7.833 -0.101 RESID 24 (I): C 174.359 174.359 175.470 -1.111 RESID 25 (F): N 120.132 120.132 119.051 1.081 RESID 25 (F): C 175.945 175.945 173.771 2.174 RESID 25 (F): CA 60.544 60.544 58.130 2.414 RESID 25 (F): H 8.082 8.082 8.107 -0.025 RESID 26 (A): N 121.341 121.341 122.314 -0.973 RESID 26 (A): CB 19.784 19.784 20.725 -0.941 RESID 26 (A): H 7.539 7.539 7.429 0.110 RESID 27 (G): N 107.530 107.530 107.875 -0.345 RESID 27 (G): C 174.252 174.252 173.834 0.418 RESID 27 (G): CA 45.474 45.474 45.971 -0.497 RESID 27 (G): H 7.997 7.997 8.704 -0.707 RESID 28 (S): N 116.299 116.299 116.129 0.170 RESID 28 (S): C 175.759 175.759 172.546 3.213 RESID 28 (S): CA 58.526 58.526 57.812 0.714 RESID 28 (S): CB 64.373 64.373 65.356 -0.983 RESID 28 (S): H 8.115 8.115 8.463 -0.348 RESID 34 (D): C 177.621 177.621 177.930 -0.309 RESID 34 (D): CA 57.082 57.082 57.669 -0.587 RESID 35 (A): N 120.662 120.662 121.395 -0.733 RESID 35 (A): C 179.168 179.168 179.344 -0.176 RESID 35 (A): CA 55.459 55.459 54.606 0.853 RESID 35 (A): CB 18.819 18.819 18.207 0.612 RESID 35 (A): H 8.090 8.090 7.358 0.732 RESID 36 (F): N 117.638 117.638 119.615 -1.977 RESID 36 (F): C 177.057 177.057 177.011 0.046 RESID 36 (F): CA 61.472 61.472 61.073 0.399 RESID 36 (F): CB 38.860 38.860 38.946 -0.086 RESID 36 (F): H 8.227 8.227 7.699 0.528 RESID 37 (L): N 119.312 119.312 119.071 0.241 RESID 37 (L): C 179.798 179.798 178.760 1.038 RESID 37 (L): CA 58.181 58.181 57.602 0.579 RESID 37 (L): CB 40.835 40.835 41.668 -0.833 RESID 37 (L): H 8.588 8.588 7.592 0.996 RESID 38 (I): N 119.057 119.057 117.902 1.155 RESID 38 (I): C 177.597 177.597 178.067 -0.470 RESID 38 (I): CA 64.827 64.827 63.955 0.872 RESID 38 (I): CB 36.321 36.321 36.093 0.228 RESID 38 (I): H 7.932 7.932 7.384 0.548 RESID 39 (V): N 118.758 118.758 116.640 2.118 RESID 39 (V): C 179.533 179.533 177.679 1.854 RESID 39 (V): CA 66.687 66.687 65.969 0.718 RESID 39 (V): CB 30.598 30.598 31.142 -0.544 RESID 39 (V): H 7.922 7.922 7.229 0.693 RESID 40 (A): N 125.385 125.385 122.159 3.226 RESID 40 (A): C 179.200 179.200 179.609 -0.409 RESID 40 (A): CA 55.283 55.283 54.789 0.493 RESID 40 (A): CB 17.197 17.197 18.375 -1.178 RESID 40 (A): H 9.091 9.091 7.237 1.854 RESID 41 (G): N 106.978 106.978 105.894 1.084 RESID 41 (G): C 176.171 176.171 175.759 0.412 RESID 41 (G): CA 47.322 47.322 46.942 0.380 RESID 41 (G): H 8.565 8.565 7.915 0.650 RESID 42 (L): N 126.914 126.914 119.655 7.259 RESID 42 (L): C 178.119 178.119 178.323 -0.204 RESID 42 (L): CA 58.523 58.523 57.596 0.927 RESID 42 (L): CB 42.125 42.125 41.503 0.622 RESID 42 (L): H 8.573 8.573 7.563 1.010 RESID 46 (M): N 121.710 121.710 124.050 -2.340 RESID 46 (M): C 179.540 179.540 178.005 1.535 RESID 46 (M): CA 55.968 55.968 58.973 -3.005 RESID 46 (M): H 8.589 8.589 8.380 0.209 RESID 47 (L): N 117.448 117.448 120.430 -2.982 RESID 47 (L): HA 3.992 3.992 4.005 -0.013 RESID 47 (L): C 179.082 179.082 178.691 0.391 RESID 47 (L): CA 58.157 58.157 57.746 0.411 RESID 47 (L): CB 41.858 41.858 41.363 0.495 RESID 47 (L): H 8.769 8.769 7.831 0.938 RESID 48 (I): N 117.500 117.500 117.800 -0.300 RESID 48 (I): C 180.298 180.298 178.823 1.475 RESID 48 (I): CA 65.627 65.627 64.273 1.354 RESID 48 (I): CB 37.839 37.839 37.843 -0.004 RESID 48 (I): H 8.093 8.093 7.490 0.603 RESID 49 (L): N 123.708 123.708 120.082 3.626 RESID 49 (L): C 179.721 179.721 178.466 1.255 RESID 49 (L): CA 58.788 58.788 57.562 1.226 RESID 49 (L): CB 40.761 40.761 41.914 -1.153 RESID 49 (L): H 8.833 8.833 8.336 0.497 RESID 50 (G): N 109.284 109.284 104.574 4.710 RESID 50 (G): C 176.937 176.937 174.314 2.623 RESID 50 (G): CA 47.821 47.821 46.488 1.333 RESID 50 (G): H 9.658 9.658 7.733 1.925 RESID 51 (Y): N 125.640 125.640 119.467 6.173 RESID 51 (Y): C 177.102 177.102 174.858 2.244 RESID 51 (Y): CA 61.948 61.948 56.810 5.138 RESID 51 (Y): CB 38.871 38.871 40.999 -2.128 RESID 51 (Y): H 8.795 8.795 7.716 1.079 RESID 52 (T): N 116.273 116.273 114.421 1.852 RESID 52 (T): C 176.969 176.969 174.362 2.607 RESID 52 (T): CA 67.972 67.972 64.249 3.723 RESID 52 (T): H 8.456 8.456 6.290 2.166 RESID 53 (A): N 122.122 122.122 120.148 1.974 RESID 53 (A): C 179.907 179.907 176.962 2.945 RESID 53 (A): CA 55.722 55.722 52.391 3.331 RESID 53 (A): CB 18.786 18.786 18.931 -0.145 RESID 53 (A): H 9.058 9.058 8.090 0.968 RESID 54 (S): N 115.434 115.434 114.752 0.682 RESID 54 (S): C 176.433 176.433 175.039 1.394 RESID 54 (S): CA 55.828 55.828 60.840 -5.012 RESID 54 (S): H 8.040 8.040 8.264 -0.224 RESID 55 (L): N 123.045 123.045 121.548 1.497 RESID 55 (L): C 178.789 178.789 176.222 2.567 RESID 55 (L): CA 57.633 57.633 54.518 3.115 RESID 55 (L): CB 41.293 41.293 42.071 -0.778 RESID 55 (L): H 8.255 8.255 8.243 0.012 RESID 56 (F): N 114.426 114.426 119.092 -4.666 RESID 56 (F): C 177.507 177.507 174.498 3.009 RESID 56 (F): CA 61.068 61.068 56.856 4.212 RESID 56 (F): CB 40.107 40.107 38.902 1.205 RESID 56 (F): H 7.590 7.590 7.200 0.390 RESID 57 (F): N 114.701 114.701 115.125 -0.424 RESID 57 (F): C 176.203 176.203 177.391 -1.188 RESID 57 (F): CA 58.503 58.503 57.647 0.856 RESID 57 (F): CB 41.114 41.114 36.648 4.465 RESID 57 (F): H 8.514 8.514 7.482 1.032 RESID 58 (G): N 111.041 111.041 107.873 3.168 RESID 58 (G): C 174.240 174.240 175.744 -1.504 RESID 58 (G): CA 44.827 44.827 46.834 -2.007 RESID 58 (G): H 7.998 7.998 8.698 -0.701 RESID 59 (F): N 127.950 127.950 119.975 7.975 RESID 59 (F): C 176.612 176.612 177.208 -0.596 RESID 59 (F): CA 61.598 61.598 59.429 2.169 RESID 59 (F): CB 40.870 40.870 38.730 2.140 RESID 59 (F): H 9.105 9.105 7.548 1.557 RESID 60 (F): N 114.868 114.868 120.202 -5.334 RESID 60 (F): C 177.989 177.989 177.089 0.900 RESID 60 (F): CA 61.517 61.517 61.948 -0.431 RESID 60 (F): CB 38.248 38.248 39.458 -1.210 RESID 60 (F): H 8.796 8.796 8.238 0.558 RESID 61 (R): N 118.812 118.812 118.418 0.394 RESID 61 (R): C 177.813 177.813 178.564 -0.751 RESID 61 (R): CA 60.497 60.497 58.559 1.938 RESID 61 (R): CB 28.915 28.915 29.221 -0.305 RESID 61 (R): H 7.600 7.600 7.987 -0.387 RESID 62 (V): N 119.157 119.157 117.072 2.085 RESID 62 (V): C 177.670 177.670 177.781 -0.111 RESID 62 (V): CA 66.749 66.749 65.075 1.675 RESID 62 (V): CB 30.306 30.306 31.905 -1.599 RESID 62 (V): H 7.679 7.679 7.260 0.419 RESID 63 (V): N 117.999 117.999 119.981 -1.982 RESID 63 (V): C 177.639 177.639 178.332 -0.693 RESID 63 (V): CA 66.836 66.836 65.759 1.077 RESID 63 (V): CB 30.496 30.496 31.279 -0.783 RESID 63 (V): H 7.429 7.429 8.067 -0.638 RESID 64 (A): N 120.451 120.451 122.329 -1.878 RESID 64 (A): C 179.134 179.134 179.212 -0.078 RESID 64 (A): CA 55.618 55.618 54.815 0.803 RESID 64 (A): CB 17.950 17.950 17.630 0.320 RESID 64 (A): H 8.169 8.169 7.603 0.567 RESID 65 (M): N 116.532 116.532 117.751 -1.219 RESID 65 (M): C 177.961 177.961 178.121 -0.160 RESID 65 (M): CA 58.161 58.161 58.651 -0.490 RESID 65 (M): CB 31.208 31.208 32.669 -1.461 RESID 65 (M): H 7.857 7.857 7.392 0.465 RESID 66 (L): C 179.022 179.022 178.879 0.143 RESID 66 (L): CA 58.412 58.412 58.132 0.280 RESID 67 (F): N 116.877 116.877 118.933 -2.056 RESID 67 (F): C 177.908 177.908 176.517 1.391 RESID 67 (F): CA 62.402 62.402 60.325 2.077 RESID 67 (F): CB 39.203 39.203 38.409 0.794 RESID 67 (F): H 7.923 7.923 7.430 0.493 RESID 68 (L): N 118.860 118.860 116.936 1.924 RESID 68 (L): C 179.032 179.032 178.480 0.552 RESID 68 (L): CA 58.397 58.397 56.733 1.664 RESID 68 (L): CB 40.803 40.803 41.023 -0.220 RESID 68 (L): H 8.167 8.167 7.102 1.065 RESID 71 (F): N 120.700 120.700 120.238 0.462 RESID 71 (F): C 177.670 177.670 176.420 1.250 RESID 71 (F): CA 60.528 60.528 60.526 0.002 RESID 71 (F): H 7.847 7.847 7.453 0.394 RESID 72 (A): N 120.506 120.506 122.436 -1.930 RESID 72 (A): C 178.944 178.944 179.316 -0.372 RESID 72 (A): CA 55.461 55.461 54.721 0.740 RESID 72 (A): CB 17.829 17.829 17.870 -0.041 RESID 72 (A): H 8.533 8.533 7.210 1.323 RESID 73 (L): N 115.071 115.071 118.635 -3.564 RESID 73 (L): C 180.831 180.831 178.794 2.037 RESID 73 (L): CA 58.091 58.091 57.702 0.389 RESID 73 (L): CB 41.082 41.082 41.579 -0.497 RESID 73 (L): H 8.458 8.458 7.561 0.897 RESID 74 (I): N 121.365 121.365 118.223 3.142 RESID 74 (I): C 178.287 178.287 178.170 0.117 RESID 74 (I): CA 65.335 65.335 63.681 1.654 RESID 74 (I): CB 37.453 37.453 35.939 1.514 RESID 74 (I): H 8.220 8.220 7.265 0.955 RESID 75 (L): N 119.200 119.200 120.762 -1.562 RESID 75 (L): C 177.548 177.548 177.748 -0.200 RESID 75 (L): CA 56.938 56.938 57.292 -0.354 RESID 75 (L): CB 41.541 41.541 41.315 0.226 RESID 75 (L): H 7.866 7.866 7.189 0.677 RESID 76 (L): N 116.338 116.338 116.940 -0.602 RESID 76 (L): C 176.889 176.889 178.222 -1.333 RESID 76 (L): CA 54.807 54.807 56.801 -1.994 RESID 76 (L): CB 41.830 41.830 42.252 -0.422 RESID 76 (L): H 7.432 7.432 7.546 -0.114 RESID 77 (S): N 114.630 114.630 113.236 1.394 RESID 77 (S): C 174.752 174.752 174.682 0.070 RESID 77 (S): CA 58.967 58.967 60.122 -1.155 RESID 77 (S): CB 64.686 64.686 63.639 1.047 RESID 77 (S): H 7.423 7.423 7.900 -0.477 RESID 78 (D): N 123.054 123.054 120.474 2.580 RESID 78 (D): C 176.716 176.716 174.516 2.200 RESID 78 (D): CA 54.848 54.848 53.770 1.078 RESID 78 (D): CB 40.423 40.423 41.818 -1.395 RESID 78 (D): H 8.294 8.294 7.663 0.631 RESID 79 (E): N 119.104 119.104 118.695 0.409 RESID 79 (E): C 176.391 176.391 174.664 1.727 RESID 79 (E): CA 56.258 56.258 57.437 -1.179 RESID 79 (E): CB 29.656 29.656 29.702 -0.046 RESID 79 (E): H 8.384 8.384 8.588 -0.204 RESID 80 (L): N 121.254 121.254 126.319 -5.065 RESID 80 (L): C 177.164 177.164 175.561 1.603 RESID 80 (L): CA 54.670 54.670 54.627 0.043 RESID 80 (L): CB 42.633 42.633 42.193 0.440 RESID 80 (L): H 7.637 7.637 8.331 -0.694 RESID 81 (D): N 123.410 123.410 122.467 0.943 RESID 81 (D): C 177.552 177.552 175.832 1.720 RESID 81 (D): CA 55.110 55.110 52.680 2.430 RESID 81 (D): CB 42.693 42.693 43.695 -1.002 RESID 81 (D): H 8.403 8.403 8.025 0.378 RESID 82 (E): N 125.047 125.047 119.466 5.581 RESID 82 (E): C 178.198 178.198 178.010 0.188 RESID 82 (E): CA 59.221 59.221 58.167 1.054 RESID 82 (E): CB 29.176 29.176 29.816 -0.639 RESID 82 (E): H 8.744 8.744 8.487 0.257 RESID 83 (K): N 118.476 118.476 120.592 -2.116 RESID 83 (K): C 179.356 179.356 178.515 0.841 RESID 83 (K): CA 59.170 59.170 58.796 0.374 RESID 83 (K): CB 31.509 31.509 31.459 0.051 RESID 83 (K): H 8.607 8.607 8.428 0.179 RESID 84 (V): N 118.407 118.407 115.713 2.694 RESID 84 (V): C 177.653 177.653 177.392 0.261 RESID 84 (V): CA 65.416 65.416 65.908 -0.492 RESID 84 (V): CB 31.313 31.313 30.897 0.416 RESID 84 (V): H 7.870 7.870 7.886 -0.016 RESID 85 (S): N 116.146 116.146 117.399 -1.253 RESID 85 (S): C 177.496 177.496 177.066 0.430 RESID 85 (S): CA 61.764 61.764 61.501 0.263 RESID 85 (S): CB 63.654 63.654 62.644 1.010 RESID 85 (S): H 8.083 8.083 7.743 0.340 RESID 86 (I): N 122.570 122.570 118.766 3.804 RESID 86 (I): C 178.698 178.698 177.245 1.453 RESID 86 (I): CA 64.526 64.526 63.983 0.543 RESID 86 (I): CB 37.393 37.393 37.434 -0.041 RESID 86 (I): H 8.102 8.102 7.201 0.901 RESID 87 (F): N 121.340 121.340 121.669 -0.329 RESID 87 (F): C 177.671 177.671 176.960 0.711 RESID 87 (F): CA 61.098 61.098 61.044 0.054 RESID 87 (F): CB 39.151 39.151 38.707 0.444 RESID 87 (F): H 7.719 7.719 7.841 -0.122 RESID 88 (A): N 120.921 120.921 121.650 -0.729 RESID 88 (A): C 180.030 180.030 179.770 0.260 RESID 88 (A): CA 55.147 55.147 54.755 0.392 RESID 88 (A): CB 19.053 19.053 17.875 1.179 RESID 88 (A): H 8.679 8.679 7.979 0.700 RESID 89 (S): N 114.285 114.285 115.251 -0.966 RESID 89 (S): C 177.040 177.040 176.370 0.670 RESID 89 (S): CA 61.314 61.314 61.283 0.031 RESID 89 (S): CB 63.371 63.371 62.723 0.648 RESID 89 (S): H 8.242 8.242 7.530 0.712 RESID 90 (R): N 121.829 121.829 120.561 1.268 RESID 90 (R): C 179.247 179.247 178.257 0.990 RESID 90 (R): CA 58.444 58.444 58.199 0.245 RESID 90 (R): CB 29.532 29.532 28.566 0.966 RESID 90 (R): H 7.907 7.907 7.313 0.594 RESID 91 (M): N 117.124 117.124 117.119 0.005 RESID 91 (M): C 177.504 177.504 178.309 -0.805 RESID 91 (M): CA 57.152 57.152 60.019 -2.867 RESID 91 (M): CB 32.510 32.510 31.932 0.578 RESID 91 (M): H 7.930 7.930 7.929 0.001 RESID 92 (T): N 108.478 108.478 114.040 -5.562 RESID 92 (T): C 176.367 176.367 175.863 0.504 RESID 92 (T): CA 63.564 63.564 65.361 -1.797 RESID 92 (T): H 7.847 7.847 7.805 0.042 RESID 93 (S): N 117.950 117.950 115.041 2.909 RESID 93 (S): C 176.552 176.552 175.992 0.560 RESID 93 (S): CA 60.821 60.821 60.594 0.227 RESID 93 (S): CB 63.311 63.311 63.361 -0.050 RESID 93 (S): H 7.732 7.732 7.634 0.098 RESID 94 (G): N 111.265 111.265 107.560 3.705 RESID 94 (G): C 175.198 175.198 174.156 1.042 RESID 94 (G): CA 46.021 46.021 44.782 1.239 RESID 94 (G): H 8.419 8.419 7.904 0.515 RESID 95 (L): N 121.019 121.019 118.569 2.450 RESID 95 (L): C 177.810 177.810 175.619 2.191 RESID 95 (L): CA 56.012 56.012 55.963 0.049 RESID 95 (L): CB 42.122 42.122 42.087 0.036 RESID 95 (L): H 7.849 7.849 8.051 -0.202 RESID 96 (S): N 115.465 115.465 112.438 3.027 RESID 96 (S): C 175.543 175.543 172.929 2.614 RESID 96 (S): CA 60.151 60.151 57.556 2.595 RESID 96 (S): H 8.349 8.349 7.968 0.381 RESID 97 (W): N 121.711 121.711 122.932 -1.221 RESID 97 (W): C 176.973 176.973 175.758 1.215 RESID 97 (W): CA 58.250 58.250 58.106 0.144 RESID 97 (W): CB 28.899 28.899 29.827 -0.928 RESID 97 (W): H 7.723 7.723 8.483 -0.760 RESID 98 (K): N 119.868 119.868 122.918 -3.050 RESID 98 (K): C 178.021 178.021 175.520 2.501 RESID 98 (K): CA 56.340 56.340 56.364 -0.023 RESID 98 (K): CB 31.933 31.933 32.913 -0.980 RESID 98 (K): H 7.855 7.855 8.400 -0.545 RESID 99 (I): N 120.044 120.044 119.070 0.974 RESID 99 (I): C 176.769 176.769 176.023 0.746 RESID 99 (I): CA 62.758 62.758 61.541 1.217 RESID 99 (I): CB 37.809 37.809 39.674 -1.865 RESID 99 (I): H 8.069 8.069 8.126 -0.057 RESID 100 (Q): C 176.315 176.315 175.581 0.734 RESID 100 (Q): CA 57.486 57.486 55.399 2.087 RESID 101 (T): N 109.873 109.873 114.049 -4.176 RESID 101 (T): C 174.664 174.664 173.142 1.522 RESID 101 (T): CA 61.709 61.709 62.196 -0.487 RESID 101 (T): CB 69.290 69.290 69.595 -0.305 RESID 101 (T): H 7.508 7.508 7.632 -0.124 RESID 102 (L): N 124.434 124.434 122.589 1.845 RESID 102 (L): C 174.681 174.681 174.640 0.041 RESID 102 (L): CA 53.063 53.063 51.153 1.910 RESID 102 (L): CB 41.139 41.139 41.424 -0.285 RESID 102 (L): H 7.569 7.569 7.840 -0.271 RESID 103 (P): C 178.076 178.076 175.600 2.476 RESID 103 (P): CA 62.570 62.570 63.633 -1.063 RESID 103 (P): CB 31.534 31.534 32.188 -0.654 RESID 104 (S): N 119.929 119.929 114.788 5.141 RESID 104 (S): C 176.432 176.432 174.120 2.312 RESID 104 (S): CA 61.976 61.976 57.352 4.624 RESID 104 (S): CB 63.611 63.611 63.865 -0.254 RESID 104 (S): H 8.784 8.784 8.052 0.732 RESID 105 (F): N 119.519 119.519 116.463 3.056 RESID 105 (F): C 176.852 176.852 174.894 1.958 RESID 105 (F): CA 60.162 60.162 57.028 3.135 RESID 105 (F): CB 38.455 38.455 38.900 -0.445 RESID 105 (F): H 8.620 8.620 7.316 1.304 RESID 106 (F): N 118.809 118.809 115.547 3.262 RESID 106 (F): C 176.741 176.741 174.493 2.248 RESID 106 (F): CA 61.421 61.421 58.118 3.303 RESID 106 (F): CB 38.788 38.788 38.023 0.765 RESID 106 (F): H 7.519 7.519 7.759 -0.240 RESID 107 (F): N 117.382 117.382 124.706 -7.324 RESID 107 (F): C 177.771 177.771 176.909 0.862 RESID 107 (F): CA 61.099 61.099 60.125 0.974 RESID 107 (F): CB 38.677 38.677 40.308 -1.631 RESID 107 (F): H 7.903 7.903 8.854 -0.952 RESID 108 (G): N 105.340 105.340 108.048 -2.708 RESID 108 (G): C 174.574 174.574 175.983 -1.409 RESID 108 (G): CA 47.508 47.508 47.376 0.132 RESID 108 (G): H 8.351 8.351 8.931 -0.580 RESID 109 (M): N 119.831 119.831 119.724 0.107 RESID 109 (M): C 177.522 177.522 177.286 0.236 RESID 109 (M): CA 58.658 58.658 58.119 0.539 RESID 109 (M): CB 32.106 32.106 31.729 0.377 RESID 109 (M): H 7.919 7.919 7.967 -0.048 RESID 110 (L): N 119.908 119.908 117.166 2.742 RESID 110 (L): C 178.170 178.170 178.820 -0.650 RESID 110 (L): CA 57.941 57.941 57.461 0.480 RESID 110 (L): CB 41.055 41.055 40.566 0.489 RESID 110 (L): H 7.744 7.744 7.191 0.553 RESID 111 (L): N 116.594 116.594 119.270 -2.676 RESID 111 (L): C 178.960 178.960 178.922 0.038 RESID 111 (L): CA 57.366 57.366 57.446 -0.080 RESID 111 (L): CB 40.259 40.259 41.501 -1.242 RESID 111 (L): H 7.732 7.732 7.162 0.570 RESID 112 (A): N 121.020 121.020 121.713 -0.693 RESID 112 (A): C 178.700 178.700 179.243 -0.543 RESID 112 (A): CA 55.432 55.432 54.879 0.553 RESID 112 (A): CB 18.214 18.214 18.205 0.009 RESID 112 (A): H 8.121 8.121 7.219 0.902 RESID 113 (F): N 118.369 118.369 115.291 3.078 RESID 113 (F): C 176.091 176.091 177.470 -1.379 RESID 113 (F): CA 61.388 61.388 58.386 3.002 RESID 113 (F): CB 39.688 39.688 37.631 2.057 RESID 113 (F): H 8.237 8.237 7.398 0.839 RESID 114 (L): N 114.214 114.214 117.727 -3.513 RESID 114 (L): C 177.038 177.038 178.874 -1.836 RESID 114 (L): CA 56.358 56.358 57.573 -1.215 RESID 114 (L): CB 42.716 42.716 40.914 1.802 RESID 114 (L): H 7.576 7.576 7.604 -0.028 RESID 115 (W): N 112.667 112.667 116.974 -4.307 RESID 115 (W): C 180.163 180.163 177.409 2.754 RESID 115 (W): CA 55.930 55.930 58.795 -2.865 RESID 115 (W): H 8.542 8.542 7.400 1.142 RESID 116 (L): N 122.144 122.144 120.452 1.692 RESID 116 (L): C 175.953 175.953 177.148 -1.195 RESID 116 (L): CA 59.924 59.924 58.045 1.879 RESID 116 (L): CB 39.097 39.097 39.233 -0.136 RESID 116 (L): H 8.996 8.996 7.314 1.682 RESID 117 (P): C 174.220 174.220 177.622 -3.402 RESID 117 (P): CA 66.300 66.300 64.319 1.981 RESID 118 (A): N 110.603 110.603 120.833 -10.230 RESID 118 (A): C 177.162 177.162 178.747 -1.585 RESID 118 (A): CA 52.670 52.670 53.646 -0.976 RESID 118 (A): CB 18.853 18.853 19.604 -0.751 RESID 118 (A): H 6.633 6.633 7.512 -0.879 RESID 119 (I): N 113.492 113.492 114.843 -1.351 RESID 119 (I): CA 63.703 63.703 64.105 -0.402 RESID 119 (I): CB 39.605 39.605 37.253 2.352 RESID 119 (I): H 7.693 7.693 8.422 -0.729 RESID 121 (P): C 178.089 178.089 179.096 -1.007 RESID 121 (P): CA 66.004 66.004 65.843 0.161 RESID 122 (F): N 113.797 113.797 119.723 -5.926 RESID 122 (F): C 177.713 177.713 177.898 -0.185 RESID 122 (F): CA 61.566 61.566 60.930 0.636 RESID 122 (F): CB 38.983 38.983 38.761 0.223 RESID 122 (F): H 6.846 6.846 8.176 -1.330 RESID 123 (A): N 121.512 121.512 121.895 -0.383 RESID 123 (A): C 179.318 179.318 179.703 -0.385 RESID 123 (A): CA 54.975 54.975 54.993 -0.018 RESID 123 (A): CB 17.881 17.881 18.184 -0.303 RESID 123 (A): H 8.411 8.411 8.763 -0.352 RESID 124 (G): N 104.093 104.093 107.138 -3.045 RESID 124 (G): C 175.410 175.410 176.026 -0.616 RESID 124 (G): CA 47.370 47.370 46.739 0.631 RESID 124 (G): H 8.455 8.455 7.999 0.456 RESID 125 (I): N 121.895 121.895 122.721 -0.826 RESID 125 (I): C 178.329 178.329 176.929 1.400 RESID 125 (I): CA 64.412 64.412 63.913 0.499 RESID 125 (I): H 7.954 7.954 7.954 -0.000 RESID 126 (A): N 122.768 122.768 121.677 1.091 RESID 126 (A): C 180.341 180.341 179.192 1.149 RESID 126 (A): CA 55.266 55.266 55.209 0.057 RESID 126 (A): CB 18.226 18.226 17.578 0.648 RESID 126 (A): H 8.142 8.142 7.184 0.958 RESID 127 (I): N 116.752 116.752 115.070 1.682 RESID 127 (I): C 177.993 177.993 177.822 0.171 RESID 127 (I): CA 63.877 63.877 63.836 0.041 RESID 127 (I): CB 37.657 37.657 37.342 0.315 RESID 127 (I): H 8.335 8.335 7.304 1.031 RESID 128 (S): N 116.351 116.351 116.182 0.169 RESID 128 (S): C 175.796 175.796 176.662 -0.866 RESID 128 (S): CA 61.818 61.818 61.550 0.268 RESID 128 (S): H 7.939 7.939 7.635 0.304 RESID 129 (Q): N 118.082 118.082 121.240 -3.158 RESID 129 (Q): C 177.419 177.419 177.757 -0.338 RESID 129 (Q): CA 57.106 57.106 58.596 -1.490 RESID 129 (Q): CB 28.631 28.631 28.517 0.114 RESID 129 (Q): H 7.943 7.943 7.431 0.512 RESID 130 (T): N 113.484 113.484 113.433 0.051 RESID 130 (T): C 175.627 175.627 175.811 -0.184 RESID 130 (T): CA 63.758 63.758 65.342 -1.584 RESID 130 (T): CB 69.182 69.182 68.964 0.218 RESID 130 (T): H 7.686 7.686 7.543 0.143 RESID 131 (L): N 121.347 121.347 120.682 0.665 RESID 131 (L): C 177.522 177.522 177.324 0.198 RESID 131 (L): CA 56.307 56.307 56.428 -0.122 RESID 131 (L): CB 41.711 41.711 42.285 -0.574 RESID 131 (L): H 8.071 8.071 7.366 0.705 RESID 132 (L): N 118.162 118.162 118.366 -0.204 RESID 132 (L): C 177.461 177.461 177.424 0.037 RESID 132 (L): CA 55.264 55.264 55.545 -0.281 RESID 132 (L): CB 41.613 41.613 41.463 0.150 RESID 132 (L): H 7.810 7.810 7.903 -0.093 RESID 133 (S): N 114.244 114.244 114.754 -0.510 RESID 133 (S): C 174.363 174.363 174.097 0.266 RESID 133 (S): CA 59.019 59.019 58.519 0.500 RESID 133 (S): CB 64.634 64.634 63.955 0.680 RESID 133 (S): H 7.829 7.829 8.203 -0.374 RESID 134 (E): N 120.151 120.151 119.432 0.719 RESID 134 (E): C 175.935 175.935 175.916 0.019 RESID 134 (E): CA 56.301 56.301 57.083 -0.782 RESID 134 (E): CB 30.129 30.129 30.130 -0.001 RESID 134 (E): H 8.054 8.054 8.506 -0.452 RESID 135 (N): N 118.890 118.890 119.239 -0.349 RESID 135 (N): C 174.272 174.272 173.491 0.781 RESID 135 (N): CA 51.390 51.390 51.631 -0.241 RESID 135 (N): CB 39.129 39.129 39.500 -0.371 RESID 135 (N): H 8.305 8.305 8.326 -0.021 RESID 136 (P): C 177.960 177.960 178.520 -0.560 RESID 136 (P): CA 64.530 64.530 63.342 1.188 RESID 136 (P): CB 31.809 31.809 32.255 -0.446 RESID 137 (L): N 117.735 117.735 120.287 -2.552 RESID 137 (L): C 179.217 179.217 179.228 -0.011 RESID 137 (L): CA 57.039 57.039 58.223 -1.184 RESID 137 (L): CB 40.799 40.799 41.084 -0.285 RESID 137 (L): H 8.248 8.248 8.358 -0.110 RESID 138 (V): N 119.589 119.589 119.956 -0.367 RESID 138 (V): C 177.894 177.894 177.800 0.094 RESID 138 (V): CA 64.727 64.727 66.683 -1.956 RESID 138 (V): CB 31.347 31.347 31.623 -0.276 RESID 138 (V): H 7.483 7.483 8.161 -0.678 RESID 139 (M): N 119.431 119.431 119.126 0.305 RESID 139 (M): C 177.988 177.988 178.449 -0.461 RESID 139 (M): CA 57.403 57.403 58.354 -0.951 RESID 139 (M): CB 31.709 31.709 32.276 -0.567 RESID 139 (M): H 7.837 7.837 8.109 -0.272 RESID 140 (L): N 119.686 119.686 120.387 -0.701 RESID 140 (L): C 177.916 177.916 179.014 -1.098 RESID 140 (L): CA 56.877 56.877 58.361 -1.484 RESID 140 (L): CB 41.491 41.491 40.791 0.700 RESID 140 (L): H 7.926 7.926 8.451 -0.525 RESID 141 (S): N 114.167 114.167 115.059 -0.892 RESID 141 (S): C 176.030 176.030 176.870 -0.840 RESID 141 (S): CA 60.425 60.425 61.387 -0.962 RESID 141 (S): CB 63.956 63.956 63.040 0.916 RESID 141 (S): H 7.757 7.757 8.863 -1.106 RESID 142 (Y): N 121.679 121.679 122.739 -1.060 RESID 142 (Y): C 177.659 177.659 177.721 -0.062 RESID 142 (Y): CA 59.673 59.673 61.163 -1.490 RESID 142 (Y): CB 38.079 38.079 38.332 -0.253 RESID 142 (Y): H 7.965 7.965 8.669 -0.704 RESID 143 (G): N 107.396 107.396 107.380 0.016 RESID 143 (G): C 174.877 174.877 175.657 -0.780 RESID 143 (G): CA 46.343 46.343 47.309 -0.966 RESID 143 (G): H 8.177 8.177 8.626 -0.449 RESID 144 (L): N 120.477 120.477 122.523 -2.046 RESID 144 (L): C 178.504 178.504 178.866 -0.362 RESID 144 (L): CA 56.270 56.270 57.379 -1.109 RESID 144 (L): CB 41.662 41.662 41.818 -0.156 RESID 144 (L): H 8.055 8.055 7.476 0.579 RESID 145 (G): N 106.847 106.847 106.330 0.517 RESID 145 (G): C 175.375 175.375 175.944 -0.569 RESID 145 (G): CA 45.582 45.582 46.664 -1.082 RESID 145 (G): H 8.066 8.066 7.515 0.551 RESID 146 (M): N 120.376 120.376 122.061 -1.685 RESID 146 (M): C 176.663 176.663 177.613 -0.950 RESID 146 (M): CA 57.030 57.030 58.631 -1.601 RESID 146 (M): CB 30.720 30.720 32.930 -2.210 RESID 146 (M): H 8.157 8.157 8.033 0.124 RESID 147 (A): N 123.038 123.038 121.474 1.564 RESID 147 (A): C 178.917 178.917 179.580 -0.663 RESID 147 (A): CA 54.201 54.201 55.075 -0.874 RESID 147 (A): CB 18.810 18.810 17.856 0.954 RESID 147 (A): H 8.336 8.336 8.026 0.310 RESID 148 (V): N 117.795 117.795 117.099 0.696 RESID 148 (V): C 176.891 176.891 177.425 -0.534 RESID 148 (V): CA 64.157 64.157 65.196 -1.039 RESID 148 (V): CB 31.529 31.529 31.793 -0.264 RESID 148 (V): H 7.908 7.908 7.685 0.223 RESID 149 (T): N 116.069 116.069 115.400 0.669 RESID 149 (T): C 176.054 176.054 176.528 -0.474 RESID 149 (T): CA 63.308 63.308 66.027 -2.719 RESID 149 (T): H 7.414 7.414 7.445 -0.031 RESID 150 (I): N 121.971 121.971 121.614 0.357 RESID 150 (I): C 177.715 177.715 177.495 0.220 RESID 150 (I): CA 64.319 64.319 62.990 1.329 RESID 150 (I): CB 36.628 36.628 36.051 0.577 RESID 150 (I): H 8.772 8.772 7.939 0.833 RESID 151 (A): N 122.272 122.272 122.167 0.105 RESID 151 (A): C 180.370 180.370 179.446 0.924 RESID 151 (A): CA 55.336 55.336 55.238 0.098 RESID 151 (A): CB 18.107 18.107 17.807 0.300 RESID 151 (A): H 8.163 8.163 7.956 0.207 RESID 152 (A): N 120.648 120.648 121.196 -0.548 RESID 152 (A): C 181.019 181.019 180.044 0.975 RESID 152 (A): CA 54.944 54.944 54.683 0.261 RESID 152 (A): CB 18.963 18.963 18.279 0.684 RESID 152 (A): H 7.877 7.877 7.484 0.393 RESID 153 (V): N 119.372 119.372 119.018 0.354 RESID 153 (V): C 178.197 178.197 178.759 -0.562 RESID 153 (V): CA 66.289 66.289 66.319 -0.030 RESID 153 (V): CB 30.770 30.770 31.850 -1.080 RESID 153 (V): H 8.118 8.118 7.890 0.228 RESID 154 (F): N 120.362 120.362 119.373 0.989 RESID 154 (F): C 177.733 177.733 177.948 -0.215 RESID 154 (F): CA 61.412 61.412 60.595 0.817 RESID 154 (F): CB 38.465 38.465 37.789 0.676 RESID 154 (F): H 8.508 8.508 9.060 -0.552 RESID 155 (K): N 118.894 118.894 119.511 -0.617 RESID 155 (K): C 179.940 179.940 178.730 1.210 RESID 155 (K): CA 58.969 58.969 59.030 -0.061 RESID 155 (K): CB 31.725 31.725 32.151 -0.426 RESID 155 (K): H 8.035 8.035 7.703 0.332 RESID 156 (M): N 118.853 118.853 117.740 1.113 RESID 156 (M): C 179.245 179.245 177.702 1.543 RESID 156 (M): CA 58.518 58.518 58.339 0.179 RESID 156 (M): CB 31.912 31.912 31.215 0.697 RESID 156 (M): H 8.014 8.014 7.911 0.103 RESID 157 (G): N 108.239 108.239 106.823 1.416 RESID 157 (G): C 174.637 174.637 174.911 -0.274 RESID 157 (G): CA 47.204 47.204 46.250 0.954 RESID 157 (G): H 8.614 8.614 7.866 0.748 RESID 158 (E): N 122.902 122.902 119.002 3.900 RESID 158 (E): C 177.851 177.851 175.253 2.598 RESID 158 (E): CA 60.203 60.203 54.710 5.493 RESID 158 (E): CB 28.870 28.870 29.298 -0.428 RESID 158 (E): H 8.550 8.550 7.632 0.918 RESID 159 (K): N 117.932 117.932 117.861 0.071 RESID 159 (K): C 179.529 179.529 176.344 3.185 RESID 159 (K): CA 59.419 59.419 57.326 2.093 RESID 159 (K): CB 31.759 31.759 31.085 0.674 RESID 159 (K): H 7.641 7.641 8.030 -0.389 RESID 160 (F): N 120.614 120.614 123.011 -2.397 RESID 160 (F): C 178.511 178.511 177.924 0.587 RESID 160 (F): CA 61.580 61.580 60.842 0.739 RESID 160 (F): CB 39.909 39.909 39.217 0.692 RESID 160 (F): H 8.026 8.026 8.311 -0.285 RESID 161 (V): N 119.870 119.870 115.760 4.110 RESID 161 (V): C 177.347 177.347 175.426 1.921 RESID 161 (V): CA 66.121 66.121 63.880 2.241 RESID 161 (V): CB 30.935 30.935 32.288 -1.353 RESID 161 (V): H 8.628 8.628 7.953 0.675 RESID 162 (K): N 116.237 116.237 119.923 -3.686 RESID 162 (K): C 179.197 179.197 174.367 4.830 RESID 162 (K): CA 60.037 60.037 56.971 3.066 RESID 162 (K): CB 31.333 31.333 33.533 -2.200 RESID 162 (K): H 7.843 7.843 7.994 -0.151 RESID 163 (A): N 119.197 119.197 121.675 -2.478 RESID 163 (A): C 178.635 178.635 175.272 3.363 RESID 163 (A): CA 53.681 53.681 52.015 1.666 RESID 163 (A): CB 19.586 19.586 18.795 0.791 RESID 163 (A): H 7.630 7.630 8.052 -0.422 RESID 164 (N): N 115.956 115.956 118.025 -2.069 RESID 164 (N): C 175.556 175.556 176.670 -1.114 RESID 164 (N): CA 52.267 52.267 53.455 -1.188 RESID 164 (N): CB 39.148 39.148 38.790 0.358 RESID 164 (N): H 7.326 7.326 8.060 -0.734 RESID 165 (F): N 121.612 121.612 120.184 1.428 RESID 165 (F): C 177.069 177.069 177.119 -0.050 RESID 165 (F): CA 62.921 62.921 60.823 2.098 RESID 165 (F): CB 39.427 39.427 38.720 0.707 RESID 165 (F): H 7.408 7.408 8.728 -1.320 RESID 166 (Q): N 117.147 117.147 118.200 -1.053 RESID 166 (Q): C 178.922 178.922 178.040 0.882 RESID 166 (Q): CA 59.262 59.262 58.446 0.816 RESID 166 (Q): CB 26.811 26.811 27.732 -0.921 RESID 166 (Q): H 8.605 8.605 7.308 1.297 RESID 167 (L): N 121.946 121.946 118.015 3.931 RESID 167 (L): C 178.863 178.863 178.762 0.101 RESID 167 (L): CA 58.039 58.039 57.719 0.320 RESID 167 (L): CB 41.130 41.130 41.557 -0.427 RESID 167 (L): H 7.892 7.892 7.488 0.404 RESID 168 (I): N 118.751 118.751 115.895 2.856 RESID 168 (I): C 179.908 179.908 177.940 1.968 RESID 168 (I): CA 63.886 63.886 64.244 -0.358 RESID 168 (I): CB 36.170 36.170 37.671 -1.501 RESID 168 (I): H 8.065 8.065 7.217 0.848 RESID 169 (R): N 125.851 125.851 119.713 6.138 RESID 169 (R): C 177.579 177.579 178.303 -0.724 RESID 169 (R): CA 60.306 60.306 59.601 0.705 RESID 169 (R): CB 29.224 29.224 29.774 -0.550 RESID 169 (R): H 8.995 8.995 8.054 0.941 RESID 170 (K): N 119.586 119.586 118.691 0.895 RESID 170 (K): C 178.584 178.584 178.391 0.193 RESID 170 (K): CA 60.293 60.293 59.228 1.065 RESID 170 (K): CB 32.530 32.530 31.444 1.086 RESID 170 (K): H 7.663 7.663 7.526 0.137 RESID 171 (V): N 118.348 118.348 119.273 -0.925 RESID 171 (V): C 177.478 177.478 178.069 -0.591 RESID 171 (V): CA 66.641 66.641 66.433 0.208 RESID 171 (V): CB 31.565 31.565 30.813 0.752 RESID 171 (V): H 8.515 8.515 7.657 0.858 RESID 172 (T): N 115.172 115.172 115.652 -0.480 RESID 172 (T): C 176.320 176.320 176.282 0.038 RESID 172 (T): H 8.416 8.416 7.669 0.747 RESID 173 (G): N 108.801 108.801 108.114 0.687 RESID 173 (G): C 174.138 174.138 175.193 -1.055 RESID 173 (G): CA 47.769 47.769 46.930 0.839 RESID 173 (G): H 8.505 8.505 7.659 0.846 RESID 174 (A): N 123.573 123.573 124.130 -0.557 RESID 174 (A): C 178.782 178.782 178.825 -0.043 RESID 174 (A): CA 55.604 55.604 54.893 0.711 RESID 174 (A): CB 18.778 18.778 18.668 0.110 RESID 174 (A): H 8.038 8.038 7.654 0.384 RESID 175 (I): N 118.501 118.501 119.290 -0.789 RESID 175 (I): C 178.247 178.247 177.890 0.357 RESID 175 (I): CA 65.412 65.412 64.245 1.167 RESID 175 (I): CB 37.671 37.671 38.127 -0.456 RESID 175 (I): H 7.897 7.897 7.545 0.352 RESID 176 (V): N 120.104 120.104 119.669 0.435 RESID 176 (V): C 177.945 177.945 177.993 -0.048 RESID 176 (V): CA 67.761 67.761 66.242 1.519 RESID 176 (V): CB 30.662 30.662 31.884 -1.222 RESID 176 (V): H 8.321 8.321 7.559 0.762 RESID 177 (L): N 118.561 118.561 120.681 -2.120 RESID 177 (L): C 178.563 178.563 178.701 -0.138 RESID 177 (L): CA 58.094 58.094 57.460 0.634 RESID 177 (L): CB 41.061 41.061 40.916 0.145 RESID 177 (L): H 8.097 8.097 7.527 0.570 RESID 178 (L): N 120.868 120.868 119.610 1.258 RESID 178 (L): C 178.524 178.524 178.186 0.338 RESID 178 (L): CA 57.767 57.767 58.405 -0.638 RESID 178 (L): CB 40.886 40.886 41.390 -0.504 RESID 178 (L): H 8.229 8.229 7.352 0.877 RESID 179 (Y): N 119.355 119.355 118.389 0.966 RESID 179 (Y): C 180.059 180.059 177.281 2.778 RESID 179 (Y): CA 63.844 63.844 61.086 2.758 RESID 179 (Y): CB 39.508 39.508 38.075 1.433 RESID 179 (Y): H 8.759 8.759 7.853 0.906 RESID 180 (L): N 118.984 118.984 119.096 -0.112 RESID 180 (L): C 179.079 179.079 179.277 -0.198 RESID 180 (L): CA 58.879 58.879 57.566 1.313 RESID 180 (L): CB 41.899 41.899 40.623 1.276 RESID 180 (L): H 8.315 8.315 7.614 0.701 RESID 181 (A): N 121.826 121.826 122.062 -0.236 RESID 181 (A): C 180.009 180.009 178.987 1.022 RESID 181 (A): CA 55.700 55.700 54.981 0.719 RESID 181 (A): CB 17.713 17.713 18.675 -0.962 RESID 181 (A): H 8.480 8.480 8.282 0.198 RESID 182 (Y): N 118.039 118.039 117.756 0.283 RESID 182 (Y): CA 59.038 59.038 60.525 -1.487 RESID 182 (Y): H 8.856 8.856 8.292 0.564 RESID 183 (F): N 124.769 124.769 117.110 7.659 RESID 183 (F): CA 63.566 63.566 59.646 3.920 RESID 183 (F): H 9.764 9.764 7.595 2.169 N HA C CA CB H RESID 5 (F): 0.504 ----- ----- 0.439 0.547 -0.078 RESID 6 (A): ----- ----- 0.225 0.782 -0.039 0.002 RESID 7 (L): -2.047 ----- 0.767 0.244 -1.028 1.239 RESID 8 (G): 2.882 ----- 0.782 -0.115 ----- 0.480 RESID 9 (I): 0.279 ----- 1.355 1.282 -0.915 0.639 RESID 10 (L): -2.843 ----- 1.003 0.150 -0.882 0.560 RESID 11 (S): -0.165 ----- ----- 0.182 -0.089 0.365 RESID 12 (V): 3.113 ----- -1.164 -0.127 -0.049 0.093 RESID 13 (F): -5.909 ----- 1.059 -2.350 1.046 -0.225 RESID 14 (S): 0.970 ----- ----- ----- ----- -0.372 RESID 15 (P): ----- ----- 1.849 3.251 ----- ----- RESID 16 (A): -5.252 ----- 1.064 1.242 0.551 -0.574 RESID 17 (V): -7.619 ----- ----- 0.694 0.270 -0.794 RESID 18 (L): -4.924 ----- ----- 0.589 1.068 -0.186 RESID 19 (P): ----- ----- 1.494 1.683 ----- ----- RESID 20 (V): -2.049 ----- 2.744 -0.339 1.097 -0.043 RESID 21 (V): 2.889 ----- ----- 5.170 ----- -0.101 RESID 24 (I): ----- ----- -1.111 ----- ----- ----- RESID 25 (F): 1.081 ----- 2.174 2.414 ----- -0.025 RESID 26 (A): -0.973 ----- ----- ----- -0.941 0.110 RESID 27 (G): -0.345 ----- 0.418 -0.497 ----- -0.707 RESID 28 (S): 0.170 ----- 3.213 0.714 -0.983 -0.348 RESID 34 (D): ----- ----- -0.309 -0.587 ----- ----- RESID 35 (A): -0.733 ----- -0.176 0.853 0.612 0.732 RESID 36 (F): -1.977 ----- 0.046 0.399 -0.086 0.528 RESID 37 (L): 0.241 ----- 1.038 0.579 -0.833 0.996 RESID 38 (I): 1.155 ----- -0.470 0.872 0.228 0.548 RESID 39 (V): 2.118 ----- 1.854 0.718 -0.544 0.693 RESID 40 (A): 3.226 ----- -0.409 0.493 -1.178 1.854 RESID 41 (G): 1.084 ----- 0.412 0.380 ----- 0.650 RESID 42 (L): 7.259 ----- -0.204 0.927 0.622 1.010 RESID 46 (M): -2.340 ----- 1.535 -3.005 ----- 0.209 RESID 47 (L): -2.982 -0.013 0.391 0.411 0.495 0.938 RESID 48 (I): -0.300 ----- 1.475 1.354 -0.004 0.603 RESID 49 (L): 3.626 ----- 1.255 1.226 -1.153 0.497 RESID 50 (G): 4.710 ----- 2.623 1.333 ----- 1.925 RESID 51 (Y): 6.173 ----- 2.244 5.138 -2.128 1.079 RESID 52 (T): 1.852 ----- 2.607 3.723 ----- 2.166 RESID 53 (A): 1.974 ----- 2.945 3.331 -0.145 0.968 RESID 54 (S): 0.682 ----- 1.394 -5.012 ----- -0.224 RESID 55 (L): 1.497 ----- 2.567 3.115 -0.778 0.012 RESID 56 (F): -4.666 ----- 3.009 4.212 1.205 0.390 RESID 57 (F): -0.424 ----- -1.188 0.856 4.465 1.032 RESID 58 (G): 3.168 ----- -1.504 -2.007 ----- -0.701 RESID 59 (F): 7.975 ----- -0.596 2.169 2.140 1.557 RESID 60 (F): -5.334 ----- 0.900 -0.431 -1.210 0.558 RESID 61 (R): 0.394 ----- -0.751 1.938 -0.305 -0.387 RESID 62 (V): 2.085 ----- -0.111 1.675 -1.599 0.419 RESID 63 (V): -1.982 ----- -0.693 1.077 -0.783 -0.638 RESID 64 (A): -1.878 ----- -0.078 0.803 0.320 0.567 RESID 65 (M): -1.219 ----- -0.160 -0.490 -1.461 0.465 RESID 66 (L): ----- ----- 0.143 0.280 ----- ----- RESID 67 (F): -2.056 ----- 1.391 2.077 0.794 0.493 RESID 68 (L): 1.924 ----- 0.552 1.664 -0.220 1.065 RESID 71 (F): 0.462 ----- 1.250 0.002 ----- 0.394 RESID 72 (A): -1.930 ----- -0.372 0.740 -0.041 1.323 RESID 73 (L): -3.564 ----- 2.037 0.389 -0.497 0.897 RESID 74 (I): 3.142 ----- 0.117 1.654 1.514 0.955 RESID 75 (L): -1.562 ----- -0.200 -0.354 0.226 0.677 RESID 76 (L): -0.602 ----- -1.333 -1.994 -0.422 -0.114 RESID 77 (S): 1.394 ----- 0.070 -1.155 1.047 -0.477 RESID 78 (D): 2.580 ----- 2.200 1.078 -1.395 0.631 RESID 79 (E): 0.409 ----- 1.727 -1.179 -0.046 -0.204 RESID 80 (L): -5.065 ----- 1.603 0.043 0.440 -0.694 RESID 81 (D): 0.943 ----- 1.720 2.430 -1.002 0.378 RESID 82 (E): 5.581 ----- 0.188 1.054 -0.639 0.257 RESID 83 (K): -2.116 ----- 0.841 0.374 0.051 0.179 RESID 84 (V): 2.694 ----- 0.261 -0.492 0.416 -0.016 RESID 85 (S): -1.253 ----- 0.430 0.263 1.010 0.340 RESID 86 (I): 3.804 ----- 1.453 0.543 -0.041 0.901 RESID 87 (F): -0.329 ----- 0.711 0.054 0.444 -0.122 RESID 88 (A): -0.729 ----- 0.260 0.392 1.179 0.700 RESID 89 (S): -0.966 ----- 0.670 0.031 0.648 0.712 RESID 90 (R): 1.268 ----- 0.990 0.245 0.966 0.594 RESID 91 (M): 0.005 ----- -0.805 -2.867 0.578 0.001 RESID 92 (T): -5.562 ----- 0.504 -1.797 ----- 0.042 RESID 93 (S): 2.909 ----- 0.560 0.227 -0.050 0.098 RESID 94 (G): 3.705 ----- 1.042 1.239 ----- 0.515 RESID 95 (L): 2.450 ----- 2.191 0.049 0.036 -0.202 RESID 96 (S): 3.027 ----- 2.614 2.595 ----- 0.381 RESID 97 (W): -1.221 ----- 1.215 0.144 -0.928 -0.760 RESID 98 (K): -3.050 ----- 2.501 -0.023 -0.980 -0.545 RESID 99 (I): 0.974 ----- 0.746 1.217 -1.865 -0.057 RESID 100 (Q): ----- ----- 0.734 2.087 ----- ----- RESID 101 (T): -4.176 ----- 1.522 -0.487 -0.305 -0.124 RESID 102 (L): 1.845 ----- 0.041 1.910 -0.285 -0.271 RESID 103 (P): ----- ----- 2.476 -1.063 -0.654 ----- RESID 104 (S): 5.141 ----- 2.312 4.624 -0.254 0.732 RESID 105 (F): 3.056 ----- 1.958 3.135 -0.445 1.304 RESID 106 (F): 3.262 ----- 2.248 3.303 0.765 -0.240 RESID 107 (F): -7.324 ----- 0.862 0.974 -1.631 -0.952 RESID 108 (G): -2.708 ----- -1.409 0.132 ----- -0.580 RESID 109 (M): 0.107 ----- 0.236 0.539 0.377 -0.048 RESID 110 (L): 2.742 ----- -0.650 0.480 0.489 0.553 RESID 111 (L): -2.676 ----- 0.038 -0.080 -1.242 0.570 RESID 112 (A): -0.693 ----- -0.543 0.553 0.009 0.902 RESID 113 (F): 3.078 ----- -1.379 3.002 2.057 0.839 RESID 114 (L): -3.513 ----- -1.836 -1.215 1.802 -0.028 RESID 115 (W): -4.307 ----- 2.754 -2.865 ----- 1.142 RESID 116 (L): 1.692 ----- -1.195 1.879 -0.136 1.682 RESID 117 (P): ----- ----- -3.402 1.981 ----- ----- RESID 118 (A): -10.230 ----- -1.585 -0.976 -0.751 -0.879 RESID 119 (I): -1.351 ----- ----- -0.402 2.352 -0.729 RESID 121 (P): ----- ----- -1.007 0.161 ----- ----- RESID 122 (F): -5.926 ----- -0.185 0.636 0.223 -1.330 RESID 123 (A): -0.383 ----- -0.385 -0.018 -0.303 -0.352 RESID 124 (G): -3.045 ----- -0.616 0.631 ----- 0.456 RESID 125 (I): -0.826 ----- 1.400 0.499 ----- -0.000 RESID 126 (A): 1.091 ----- 1.149 0.057 0.648 0.958 RESID 127 (I): 1.682 ----- 0.171 0.041 0.315 1.031 RESID 128 (S): 0.169 ----- -0.866 0.268 ----- 0.304 RESID 129 (Q): -3.158 ----- -0.338 -1.490 0.114 0.512 RESID 130 (T): 0.051 ----- -0.184 -1.584 0.218 0.143 RESID 131 (L): 0.665 ----- 0.198 -0.122 -0.574 0.705 RESID 132 (L): -0.204 ----- 0.037 -0.281 0.150 -0.093 RESID 133 (S): -0.510 ----- 0.266 0.500 0.680 -0.374 RESID 134 (E): 0.719 ----- 0.019 -0.782 -0.001 -0.452 RESID 135 (N): -0.349 ----- 0.781 -0.241 -0.371 -0.021 RESID 136 (P): ----- ----- -0.560 1.188 -0.446 ----- RESID 137 (L): -2.552 ----- -0.011 -1.184 -0.285 -0.110 RESID 138 (V): -0.367 ----- 0.094 -1.956 -0.276 -0.678 RESID 139 (M): 0.305 ----- -0.461 -0.951 -0.567 -0.272 RESID 140 (L): -0.701 ----- -1.098 -1.484 0.700 -0.525 RESID 141 (S): -0.892 ----- -0.840 -0.962 0.916 -1.106 RESID 142 (Y): -1.060 ----- -0.062 -1.490 -0.253 -0.704 RESID 143 (G): 0.016 ----- -0.780 -0.966 ----- -0.449 RESID 144 (L): -2.046 ----- -0.362 -1.109 -0.156 0.579 RESID 145 (G): 0.517 ----- -0.569 -1.082 ----- 0.551 RESID 146 (M): -1.685 ----- -0.950 -1.601 -2.210 0.124 RESID 147 (A): 1.564 ----- -0.663 -0.874 0.954 0.310 RESID 148 (V): 0.696 ----- -0.534 -1.039 -0.264 0.223 RESID 149 (T): 0.669 ----- -0.474 -2.719 ----- -0.031 RESID 150 (I): 0.357 ----- 0.220 1.329 0.577 0.833 RESID 151 (A): 0.105 ----- 0.924 0.098 0.300 0.207 RESID 152 (A): -0.548 ----- 0.975 0.261 0.684 0.393 RESID 153 (V): 0.354 ----- -0.562 -0.030 -1.080 0.228 RESID 154 (F): 0.989 ----- -0.215 0.817 0.676 -0.552 RESID 155 (K): -0.617 ----- 1.210 -0.061 -0.426 0.332 RESID 156 (M): 1.113 ----- 1.543 0.179 0.697 0.103 RESID 157 (G): 1.416 ----- -0.274 0.954 ----- 0.748 RESID 158 (E): 3.900 ----- 2.598 5.493 -0.428 0.918 RESID 159 (K): 0.071 ----- 3.185 2.093 0.674 -0.389 RESID 160 (F): -2.397 ----- 0.587 0.739 0.692 -0.285 RESID 161 (V): 4.110 ----- 1.921 2.241 -1.353 0.675 RESID 162 (K): -3.686 ----- 4.830 3.066 -2.200 -0.151 RESID 163 (A): -2.478 ----- 3.363 1.666 0.791 -0.422 RESID 164 (N): -2.069 ----- -1.114 -1.188 0.358 -0.734 RESID 165 (F): 1.428 ----- -0.050 2.098 0.707 -1.320 RESID 166 (Q): -1.053 ----- 0.882 0.816 -0.921 1.297 RESID 167 (L): 3.931 ----- 0.101 0.320 -0.427 0.404 RESID 168 (I): 2.856 ----- 1.968 -0.358 -1.501 0.848 RESID 169 (R): 6.138 ----- -0.724 0.705 -0.550 0.941 RESID 170 (K): 0.895 ----- 0.193 1.065 1.086 0.137 RESID 171 (V): -0.925 ----- -0.591 0.208 0.752 0.858 RESID 172 (T): -0.480 ----- 0.038 ----- ----- 0.747 RESID 173 (G): 0.687 ----- -1.055 0.839 ----- 0.846 RESID 174 (A): -0.557 ----- -0.043 0.711 0.110 0.384 RESID 175 (I): -0.789 ----- 0.357 1.167 -0.456 0.352 RESID 176 (V): 0.435 ----- -0.048 1.519 -1.222 0.762 RESID 177 (L): -2.120 ----- -0.138 0.634 0.145 0.570 RESID 178 (L): 1.258 ----- 0.338 -0.638 -0.504 0.877 RESID 179 (Y): 0.966 ----- 2.778 2.758 1.433 0.906 RESID 180 (L): -0.112 ----- -0.198 1.313 1.276 0.701 RESID 181 (A): -0.236 ----- 1.022 0.719 -0.962 0.198 RESID 182 (Y): 0.283 ----- ----- -1.487 ----- 0.564 RESID 183 (F): 7.659 ----- ----- 3.920 ----- 2.169 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 156 Average Difference: 0.005 +/- 2.892 ppm DATA CS_STAT_INFO HA RMS: 0.013 ppm Count: 1 Average Difference: 0.013 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.376 ppm Count: 157 Average Difference: -0.523 +/- 1.277 ppm DATA CS_STAT_INFO CA RMS: 1.677 ppm Count: 163 Average Difference: -0.515 +/- 1.601 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 131 Average Difference: 0.004 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 157 Average Difference: -0.279 +/- 0.660 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 121.478 0.055 RESID 4 (A): C 177.632 177.632 178.692 -1.060 RESID 4 (A): CA 55.117 55.117 55.309 -0.192 RESID 4 (A): CB 18.448 18.448 18.724 -0.276 RESID 4 (A): H 7.977 7.977 8.527 -0.550 RESID 5 (F): N 119.988 119.988 119.216 0.772 RESID 5 (F): CA 60.759 60.759 61.269 -0.510 RESID 5 (F): CB 39.221 39.221 38.673 0.548 RESID 5 (F): H 8.210 8.210 7.941 0.269 RESID 6 (A): C 179.794 179.794 179.412 0.382 RESID 6 (A): CA 55.619 55.619 54.847 0.772 RESID 6 (A): CB 17.911 17.911 17.719 0.192 RESID 6 (A): H 8.417 8.417 8.303 0.114 RESID 7 (L): N 115.852 115.852 119.105 -3.253 RESID 7 (L): C 180.196 180.196 178.817 1.379 RESID 7 (L): CA 57.528 57.528 57.545 -0.017 RESID 7 (L): CB 40.060 40.060 41.849 -1.790 RESID 7 (L): H 8.741 8.741 7.918 0.823 RESID 8 (G): N 110.199 110.199 107.186 3.013 RESID 8 (G): C 176.430 176.430 176.362 0.068 RESID 8 (G): CA 46.960 46.960 47.500 -0.540 RESID 8 (G): H 8.179 8.179 7.910 0.269 RESID 9 (I): N 122.346 122.346 121.554 0.792 RESID 9 (I): C 178.143 178.143 177.826 0.317 RESID 9 (I): CA 65.048 65.048 62.937 2.111 RESID 9 (I): CB 36.841 36.841 36.749 0.092 RESID 9 (I): H 7.788 7.788 7.368 0.420 RESID 10 (L): N 117.560 117.560 118.146 -0.586 RESID 10 (L): C 179.501 179.501 178.652 0.849 RESID 10 (L): CA 58.068 58.068 57.962 0.106 RESID 10 (L): CB 40.776 40.776 40.973 -0.197 RESID 10 (L): H 8.044 8.044 7.512 0.532 RESID 11 (S): N 113.830 113.830 113.308 0.522 RESID 11 (S): CA 61.769 61.769 61.249 0.520 RESID 11 (S): CB 63.395 63.395 62.625 0.770 RESID 11 (S): H 8.140 8.140 7.457 0.683 RESID 12 (V): N 121.343 121.343 121.178 0.165 RESID 12 (V): C 176.753 176.753 178.454 -1.701 RESID 12 (V): CA 64.583 64.583 65.128 -0.545 RESID 12 (V): CB 31.067 31.067 31.517 -0.450 RESID 12 (V): H 7.587 7.587 7.361 0.226 RESID 13 (F): N 115.225 115.225 119.782 -4.557 RESID 13 (F): C 177.349 177.349 175.517 1.832 RESID 13 (F): CA 58.730 58.730 60.061 -1.331 RESID 13 (F): CB 39.785 39.785 39.001 0.784 RESID 13 (F): H 7.474 7.474 7.466 0.008 RESID 14 (S): N 116.075 116.075 114.385 1.690 RESID 14 (S): H 7.955 7.955 8.007 -0.052 RESID 15 (P): C 177.590 177.590 176.752 0.838 RESID 15 (P): CA 65.464 65.464 63.333 2.131 RESID 16 (A): N 116.288 116.288 119.504 -3.216 RESID 16 (A): C 177.563 177.563 178.668 -1.105 RESID 16 (A): CA 53.010 53.010 52.910 0.100 RESID 16 (A): CB 19.975 19.975 17.978 1.997 RESID 16 (A): H 7.455 7.455 7.770 -0.315 RESID 17 (V): N 112.072 112.072 120.409 -8.337 RESID 17 (V): CA 63.117 63.117 65.402 -2.285 RESID 17 (V): CB 33.209 33.209 31.614 1.595 RESID 17 (V): H 7.525 7.525 8.658 -1.133 RESID 18 (L): N 121.205 121.205 112.864 8.341 RESID 18 (L): CA 58.971 58.971 55.856 3.115 RESID 18 (L): CB 41.161 41.161 40.749 0.412 RESID 18 (L): H 8.191 8.191 7.965 0.226 RESID 19 (P): C 177.697 177.697 176.404 1.293 RESID 19 (P): CA 65.181 65.181 62.962 2.219 RESID 20 (V): N 111.723 111.723 113.566 -1.843 RESID 20 (V): C 177.137 177.137 175.443 1.694 RESID 20 (V): CA 62.494 62.494 63.201 -0.707 RESID 20 (V): CB 31.677 31.677 30.729 0.948 RESID 20 (V): H 7.571 7.571 7.713 -0.142 RESID 21 (V): N 121.705 121.705 118.750 2.955 RESID 21 (V): CA 68.305 68.305 64.713 3.592 RESID 21 (V): H 7.732 7.732 8.108 -0.376 RESID 24 (I): C 174.359 174.359 175.628 -1.269 RESID 25 (F): N 120.132 120.132 124.328 -4.196 RESID 25 (F): C 175.945 175.945 176.203 -0.258 RESID 25 (F): CA 60.544 60.544 59.250 1.294 RESID 25 (F): H 8.082 8.082 8.862 -0.780 RESID 26 (A): N 121.341 121.341 120.014 1.327 RESID 26 (A): CB 19.784 19.784 19.439 0.345 RESID 26 (A): H 7.539 7.539 7.587 -0.048 RESID 27 (G): N 107.530 107.530 105.472 2.058 RESID 27 (G): C 174.252 174.252 172.370 1.882 RESID 27 (G): CA 45.474 45.474 44.319 1.155 RESID 27 (G): H 7.997 7.997 8.284 -0.287 RESID 28 (S): N 116.299 116.299 113.822 2.477 RESID 28 (S): C 175.759 175.759 173.253 2.506 RESID 28 (S): CA 58.526 58.526 58.362 0.164 RESID 28 (S): CB 64.373 64.373 63.778 0.595 RESID 28 (S): H 8.115 8.115 8.573 -0.458 RESID 34 (D): C 177.621 177.621 178.432 -0.811 RESID 34 (D): CA 57.082 57.082 57.438 -0.356 RESID 35 (A): N 120.662 120.662 121.950 -1.288 RESID 35 (A): C 179.168 179.168 179.458 -0.290 RESID 35 (A): CA 55.459 55.459 54.467 0.992 RESID 35 (A): CB 18.819 18.819 18.161 0.658 RESID 35 (A): H 8.090 8.090 7.273 0.817 RESID 36 (F): N 117.638 117.638 119.428 -1.790 RESID 36 (F): C 177.057 177.057 177.505 -0.448 RESID 36 (F): CA 61.472 61.472 61.509 -0.037 RESID 36 (F): CB 38.860 38.860 39.130 -0.270 RESID 36 (F): H 8.227 8.227 8.061 0.166 RESID 37 (L): N 119.312 119.312 119.967 -0.655 RESID 37 (L): C 179.798 179.798 178.487 1.311 RESID 37 (L): CA 58.181 58.181 58.442 -0.261 RESID 37 (L): CB 40.835 40.835 41.845 -1.010 RESID 37 (L): H 8.588 8.588 7.771 0.817 RESID 38 (I): N 119.057 119.057 118.773 0.284 RESID 38 (I): C 177.597 177.597 177.630 -0.033 RESID 38 (I): CA 64.827 64.827 64.932 -0.105 RESID 38 (I): CB 36.321 36.321 37.554 -1.233 RESID 38 (I): H 7.932 7.932 7.283 0.649 RESID 39 (V): N 118.758 118.758 115.998 2.760 RESID 39 (V): C 179.533 179.533 177.596 1.937 RESID 39 (V): CA 66.687 66.687 65.837 0.850 RESID 39 (V): CB 30.598 30.598 31.039 -0.441 RESID 39 (V): H 7.922 7.922 7.192 0.730 RESID 40 (A): N 125.385 125.385 121.947 3.438 RESID 40 (A): C 179.200 179.200 179.459 -0.259 RESID 40 (A): CA 55.283 55.283 54.792 0.491 RESID 40 (A): CB 17.197 17.197 18.702 -1.505 RESID 40 (A): H 9.091 9.091 7.371 1.720 RESID 41 (G): N 106.978 106.978 106.472 0.506 RESID 41 (G): C 176.171 176.171 176.105 0.066 RESID 41 (G): CA 47.322 47.322 46.976 0.346 RESID 41 (G): H 8.565 8.565 7.967 0.598 RESID 42 (L): N 126.914 126.914 120.010 6.904 RESID 42 (L): C 178.119 178.119 178.328 -0.209 RESID 42 (L): CA 58.523 58.523 57.843 0.680 RESID 42 (L): CB 42.125 42.125 41.632 0.493 RESID 42 (L): H 8.573 8.573 7.512 1.061 RESID 46 (M): N 121.710 121.710 121.353 0.357 RESID 46 (M): C 179.540 179.540 178.511 1.029 RESID 46 (M): CA 55.968 55.968 56.919 -0.951 RESID 46 (M): H 8.589 8.589 7.722 0.867 RESID 47 (L): N 117.448 117.448 121.241 -3.793 RESID 47 (L): HA 3.992 3.992 4.234 -0.242 RESID 47 (L): C 179.082 179.082 178.838 0.244 RESID 47 (L): CA 58.157 58.157 58.244 -0.087 RESID 47 (L): CB 41.858 41.858 41.872 -0.014 RESID 47 (L): H 8.769 8.769 8.331 0.438 RESID 48 (I): N 117.500 117.500 117.247 0.253 RESID 48 (I): C 180.298 180.298 178.138 2.160 RESID 48 (I): CA 65.627 65.627 63.513 2.114 RESID 48 (I): CB 37.839 37.839 37.192 0.647 RESID 48 (I): H 8.093 8.093 7.570 0.523 RESID 49 (L): N 123.708 123.708 120.300 3.408 RESID 49 (L): C 179.721 179.721 178.300 1.421 RESID 49 (L): CA 58.788 58.788 57.706 1.082 RESID 49 (L): CB 40.761 40.761 41.176 -0.415 RESID 49 (L): H 8.833 8.833 7.731 1.102 RESID 50 (G): N 109.284 109.284 107.186 2.098 RESID 50 (G): C 176.937 176.937 174.885 2.052 RESID 50 (G): CA 47.821 47.821 47.529 0.292 RESID 50 (G): H 9.658 9.658 7.973 1.685 RESID 51 (Y): N 125.640 125.640 117.617 8.023 RESID 51 (Y): C 177.102 177.102 174.755 2.347 RESID 51 (Y): CA 61.948 61.948 58.358 3.590 RESID 51 (Y): CB 38.871 38.871 39.139 -0.269 RESID 51 (Y): H 8.795 8.795 7.523 1.272 RESID 52 (T): N 116.273 116.273 116.033 0.240 RESID 52 (T): C 176.969 176.969 173.992 2.977 RESID 52 (T): CA 67.972 67.972 63.506 4.466 RESID 52 (T): H 8.456 8.456 8.244 0.212 RESID 53 (A): N 122.122 122.122 127.147 -5.025 RESID 53 (A): C 179.907 179.907 177.464 2.443 RESID 53 (A): CA 55.722 55.722 52.863 2.859 RESID 53 (A): CB 18.786 18.786 19.355 -0.569 RESID 53 (A): H 9.058 9.058 8.315 0.743 RESID 54 (S): N 115.434 115.434 116.134 -0.700 RESID 54 (S): C 176.433 176.433 174.466 1.967 RESID 54 (S): CA 55.828 55.828 60.364 -4.536 RESID 54 (S): H 8.040 8.040 8.455 -0.415 RESID 55 (L): N 123.045 123.045 121.277 1.768 RESID 55 (L): C 178.789 178.789 175.633 3.156 RESID 55 (L): CA 57.633 57.633 54.790 2.843 RESID 55 (L): CB 41.293 41.293 42.975 -1.682 RESID 55 (L): H 8.255 8.255 8.320 -0.065 RESID 56 (F): N 114.426 114.426 120.474 -6.048 RESID 56 (F): C 177.507 177.507 175.380 2.127 RESID 56 (F): CA 61.068 61.068 57.692 3.376 RESID 56 (F): CB 40.107 40.107 39.710 0.397 RESID 56 (F): H 7.590 7.590 8.281 -0.691 RESID 57 (F): N 114.701 114.701 119.178 -4.477 RESID 57 (F): C 176.203 176.203 175.737 0.466 RESID 57 (F): CA 58.503 58.503 57.918 0.585 RESID 57 (F): CB 41.114 41.114 38.960 2.154 RESID 57 (F): H 8.514 8.514 8.094 0.420 RESID 58 (G): N 111.041 111.041 108.860 2.181 RESID 58 (G): C 174.240 174.240 175.684 -1.444 RESID 58 (G): CA 44.827 44.827 46.712 -1.885 RESID 58 (G): H 7.998 7.998 8.497 -0.499 RESID 59 (F): N 127.950 127.950 121.262 6.688 RESID 59 (F): C 176.612 176.612 177.243 -0.631 RESID 59 (F): CA 61.598 61.598 59.430 2.168 RESID 59 (F): CB 40.870 40.870 38.582 2.288 RESID 59 (F): H 9.105 9.105 7.926 1.179 RESID 60 (F): N 114.868 114.868 120.042 -5.174 RESID 60 (F): C 177.989 177.989 176.935 1.054 RESID 60 (F): CA 61.517 61.517 61.907 -0.390 RESID 60 (F): CB 38.248 38.248 39.451 -1.203 RESID 60 (F): H 8.796 8.796 8.647 0.149 RESID 61 (R): N 118.812 118.812 118.456 0.356 RESID 61 (R): C 177.813 177.813 178.481 -0.668 RESID 61 (R): CA 60.497 60.497 59.367 1.131 RESID 61 (R): CB 28.915 28.915 29.901 -0.986 RESID 61 (R): H 7.600 7.600 7.821 -0.221 RESID 62 (V): N 119.157 119.157 117.529 1.628 RESID 62 (V): C 177.670 177.670 177.933 -0.263 RESID 62 (V): CA 66.749 66.749 64.806 1.943 RESID 62 (V): CB 30.306 30.306 31.435 -1.129 RESID 62 (V): H 7.679 7.679 7.541 0.138 RESID 63 (V): N 117.999 117.999 120.332 -2.333 RESID 63 (V): C 177.639 177.639 178.279 -0.640 RESID 63 (V): CA 66.836 66.836 66.280 0.556 RESID 63 (V): CB 30.496 30.496 30.720 -0.224 RESID 63 (V): H 7.429 7.429 7.847 -0.418 RESID 64 (A): N 120.451 120.451 122.310 -1.859 RESID 64 (A): C 179.134 179.134 179.324 -0.190 RESID 64 (A): CA 55.618 55.618 54.946 0.672 RESID 64 (A): CB 17.950 17.950 17.751 0.199 RESID 64 (A): H 8.169 8.169 7.520 0.649 RESID 65 (M): N 116.532 116.532 117.031 -0.499 RESID 65 (M): C 177.961 177.961 177.736 0.225 RESID 65 (M): CA 58.161 58.161 58.253 -0.092 RESID 65 (M): CB 31.208 31.208 32.229 -1.021 RESID 65 (M): H 7.857 7.857 7.461 0.396 RESID 66 (L): C 179.022 179.022 179.311 -0.289 RESID 66 (L): CA 58.412 58.412 56.904 1.508 RESID 67 (F): N 116.877 116.877 119.218 -2.341 RESID 67 (F): C 177.908 177.908 177.455 0.453 RESID 67 (F): CA 62.402 62.402 61.198 1.204 RESID 67 (F): CB 39.203 39.203 38.891 0.312 RESID 67 (F): H 7.923 7.923 7.669 0.254 RESID 68 (L): N 118.860 118.860 120.072 -1.212 RESID 68 (L): C 179.032 179.032 178.148 0.884 RESID 68 (L): CA 58.397 58.397 57.359 1.038 RESID 68 (L): CB 40.803 40.803 41.706 -0.903 RESID 68 (L): H 8.167 8.167 7.506 0.661 RESID 71 (F): N 120.700 120.700 118.058 2.642 RESID 71 (F): C 177.670 177.670 177.208 0.462 RESID 71 (F): CA 60.528 60.528 60.978 -0.450 RESID 71 (F): H 7.847 7.847 7.271 0.576 RESID 72 (A): N 120.506 120.506 121.925 -1.419 RESID 72 (A): C 178.944 178.944 179.279 -0.335 RESID 72 (A): CA 55.461 55.461 54.758 0.703 RESID 72 (A): CB 17.829 17.829 18.428 -0.599 RESID 72 (A): H 8.533 8.533 7.495 1.038 RESID 73 (L): N 115.071 115.071 118.202 -3.131 RESID 73 (L): C 180.831 180.831 178.344 2.487 RESID 73 (L): CA 58.091 58.091 57.901 0.190 RESID 73 (L): CB 41.082 41.082 41.303 -0.221 RESID 73 (L): H 8.458 8.458 8.290 0.168 RESID 74 (I): N 121.365 121.365 119.485 1.880 RESID 74 (I): C 178.287 178.287 177.173 1.114 RESID 74 (I): CA 65.335 65.335 64.590 0.745 RESID 74 (I): CB 37.453 37.453 37.703 -0.250 RESID 74 (I): H 8.220 8.220 7.386 0.834 RESID 75 (L): N 119.200 119.200 120.861 -1.661 RESID 75 (L): C 177.548 177.548 178.225 -0.677 RESID 75 (L): CA 56.938 56.938 57.595 -0.657 RESID 75 (L): CB 41.541 41.541 41.621 -0.080 RESID 75 (L): H 7.866 7.866 7.543 0.323 RESID 76 (L): N 116.338 116.338 118.415 -2.077 RESID 76 (L): C 176.889 176.889 178.815 -1.926 RESID 76 (L): CA 54.807 54.807 57.602 -2.795 RESID 76 (L): CB 41.830 41.830 42.253 -0.423 RESID 76 (L): H 7.432 7.432 7.743 -0.311 RESID 77 (S): N 114.630 114.630 113.396 1.234 RESID 77 (S): C 174.752 174.752 174.809 -0.057 RESID 77 (S): CA 58.967 58.967 60.642 -1.675 RESID 77 (S): CB 64.686 64.686 63.729 0.957 RESID 77 (S): H 7.423 7.423 8.233 -0.810 RESID 78 (D): N 123.054 123.054 118.344 4.710 RESID 78 (D): C 176.716 176.716 174.586 2.130 RESID 78 (D): CA 54.848 54.848 52.748 2.100 RESID 78 (D): CB 40.423 40.423 42.052 -1.629 RESID 78 (D): H 8.294 8.294 7.762 0.532 RESID 79 (E): N 119.104 119.104 117.546 1.558 RESID 79 (E): C 176.391 176.391 175.443 0.948 RESID 79 (E): CA 56.258 56.258 56.690 -0.432 RESID 79 (E): CB 29.656 29.656 28.985 0.671 RESID 79 (E): H 8.384 8.384 8.392 -0.008 RESID 80 (L): N 121.254 121.254 124.974 -3.720 RESID 80 (L): C 177.164 177.164 176.280 0.884 RESID 80 (L): CA 54.670 54.670 56.403 -1.733 RESID 80 (L): CB 42.633 42.633 41.996 0.637 RESID 80 (L): H 7.637 7.637 8.106 -0.469 RESID 81 (D): N 123.410 123.410 113.229 10.181 RESID 81 (D): C 177.552 177.552 175.732 1.820 RESID 81 (D): CA 55.110 55.110 54.425 0.685 RESID 81 (D): CB 42.693 42.693 40.394 2.299 RESID 81 (D): H 8.403 8.403 8.243 0.160 RESID 82 (E): N 125.047 125.047 120.089 4.958 RESID 82 (E): C 178.198 178.198 178.007 0.191 RESID 82 (E): CA 59.221 59.221 55.839 3.382 RESID 82 (E): CB 29.176 29.176 30.301 -1.125 RESID 82 (E): H 8.744 8.744 8.400 0.344 RESID 83 (K): N 118.476 118.476 117.146 1.330 RESID 83 (K): C 179.356 179.356 178.198 1.158 RESID 83 (K): CA 59.170 59.170 58.492 0.678 RESID 83 (K): CB 31.509 31.509 30.767 0.742 RESID 83 (K): H 8.607 8.607 8.756 -0.149 RESID 84 (V): N 118.407 118.407 116.805 1.602 RESID 84 (V): C 177.653 177.653 177.129 0.524 RESID 84 (V): CA 65.416 65.416 66.676 -1.260 RESID 84 (V): CB 31.313 31.313 31.790 -0.477 RESID 84 (V): H 7.870 7.870 8.194 -0.324 RESID 85 (S): N 116.146 116.146 115.529 0.617 RESID 85 (S): C 177.496 177.496 176.810 0.686 RESID 85 (S): CA 61.764 61.764 61.435 0.329 RESID 85 (S): CB 63.654 63.654 63.127 0.527 RESID 85 (S): H 8.083 8.083 8.200 -0.117 RESID 86 (I): N 122.570 122.570 120.591 1.979 RESID 86 (I): C 178.698 178.698 178.307 0.391 RESID 86 (I): CA 64.526 64.526 62.597 1.929 RESID 86 (I): CB 37.393 37.393 36.814 0.579 RESID 86 (I): H 8.102 8.102 8.056 0.046 RESID 87 (F): N 121.340 121.340 120.786 0.554 RESID 87 (F): C 177.671 177.671 176.407 1.264 RESID 87 (F): CA 61.098 61.098 61.700 -0.602 RESID 87 (F): CB 39.151 39.151 38.623 0.528 RESID 87 (F): H 7.719 7.719 8.610 -0.891 RESID 88 (A): N 120.921 120.921 120.066 0.855 RESID 88 (A): C 180.030 180.030 179.057 0.973 RESID 88 (A): CA 55.147 55.147 54.529 0.618 RESID 88 (A): CB 19.053 19.053 17.868 1.185 RESID 88 (A): H 8.679 8.679 7.633 1.046 RESID 89 (S): N 114.285 114.285 114.219 0.066 RESID 89 (S): C 177.040 177.040 176.013 1.027 RESID 89 (S): CA 61.314 61.314 60.943 0.371 RESID 89 (S): CB 63.371 63.371 62.713 0.658 RESID 89 (S): H 8.242 8.242 7.913 0.329 RESID 90 (R): N 121.829 121.829 120.847 0.982 RESID 90 (R): C 179.247 179.247 177.589 1.658 RESID 90 (R): CA 58.444 58.444 58.040 0.404 RESID 90 (R): CB 29.532 29.532 29.059 0.473 RESID 90 (R): H 7.907 7.907 7.291 0.616 RESID 91 (M): N 117.124 117.124 117.627 -0.503 RESID 91 (M): C 177.504 177.504 177.707 -0.203 RESID 91 (M): CA 57.152 57.152 58.957 -1.805 RESID 91 (M): CB 32.510 32.510 31.068 1.442 RESID 91 (M): H 7.930 7.930 7.303 0.627 RESID 92 (T): N 108.478 108.478 113.775 -5.297 RESID 92 (T): C 176.367 176.367 175.911 0.456 RESID 92 (T): CA 63.564 63.564 65.387 -1.823 RESID 92 (T): H 7.847 7.847 7.541 0.306 RESID 93 (S): N 117.950 117.950 115.804 2.146 RESID 93 (S): C 176.552 176.552 176.067 0.485 RESID 93 (S): CA 60.821 60.821 61.619 -0.798 RESID 93 (S): CB 63.311 63.311 63.480 -0.169 RESID 93 (S): H 7.732 7.732 7.482 0.250 RESID 94 (G): N 111.265 111.265 107.186 4.079 RESID 94 (G): C 175.198 175.198 175.313 -0.115 RESID 94 (G): CA 46.021 46.021 44.786 1.235 RESID 94 (G): H 8.419 8.419 7.812 0.607 RESID 95 (L): N 121.019 121.019 119.041 1.978 RESID 95 (L): C 177.810 177.810 175.307 2.503 RESID 95 (L): CA 56.012 56.012 55.569 0.443 RESID 95 (L): CB 42.122 42.122 41.510 0.612 RESID 95 (L): H 7.849 7.849 7.436 0.413 RESID 96 (S): N 115.465 115.465 117.544 -2.079 RESID 96 (S): C 175.543 175.543 173.693 1.850 RESID 96 (S): CA 60.151 60.151 57.149 3.002 RESID 96 (S): H 8.349 8.349 8.088 0.261 RESID 97 (W): N 121.711 121.711 122.026 -0.315 RESID 97 (W): C 176.973 176.973 176.134 0.839 RESID 97 (W): CA 58.250 58.250 58.648 -0.398 RESID 97 (W): CB 28.899 28.899 30.038 -1.139 RESID 97 (W): H 7.723 7.723 8.249 -0.526 RESID 98 (K): N 119.868 119.868 120.356 -0.488 RESID 98 (K): C 178.021 178.021 176.194 1.827 RESID 98 (K): CA 56.340 56.340 56.477 -0.137 RESID 98 (K): CB 31.933 31.933 33.872 -1.939 RESID 98 (K): H 7.855 7.855 8.440 -0.585 RESID 99 (I): N 120.044 120.044 119.490 0.554 RESID 99 (I): C 176.769 176.769 175.858 0.911 RESID 99 (I): CA 62.758 62.758 61.883 0.875 RESID 99 (I): CB 37.809 37.809 38.307 -0.498 RESID 99 (I): H 8.069 8.069 8.140 -0.071 RESID 100 (Q): C 176.315 176.315 175.296 1.019 RESID 100 (Q): CA 57.486 57.486 56.499 0.987 RESID 101 (T): N 109.873 109.873 113.373 -3.500 RESID 101 (T): C 174.664 174.664 174.905 -0.241 RESID 101 (T): CA 61.709 61.709 61.939 -0.230 RESID 101 (T): CB 69.290 69.290 70.155 -0.865 RESID 101 (T): H 7.508 7.508 8.061 -0.553 RESID 102 (L): N 124.434 124.434 123.559 0.875 RESID 102 (L): C 174.681 174.681 176.165 -1.484 RESID 102 (L): CA 53.063 53.063 53.753 -0.690 RESID 102 (L): CB 41.139 41.139 41.099 0.040 RESID 102 (L): H 7.569 7.569 8.082 -0.513 RESID 103 (P): C 178.076 178.076 175.813 2.263 RESID 103 (P): CA 62.570 62.570 63.380 -0.810 RESID 103 (P): CB 31.534 31.534 30.747 0.787 RESID 104 (S): N 119.929 119.929 119.037 0.892 RESID 104 (S): C 176.432 176.432 174.466 1.966 RESID 104 (S): CA 61.976 61.976 57.295 4.681 RESID 104 (S): CB 63.611 63.611 63.198 0.413 RESID 104 (S): H 8.784 8.784 7.817 0.967 RESID 105 (F): N 119.519 119.519 119.833 -0.314 RESID 105 (F): C 176.852 176.852 175.910 0.942 RESID 105 (F): CA 60.162 60.162 59.290 0.872 RESID 105 (F): CB 38.455 38.455 38.880 -0.425 RESID 105 (F): H 8.620 8.620 7.004 1.616 RESID 106 (F): N 118.809 118.809 115.023 3.786 RESID 106 (F): C 176.741 176.741 175.153 1.588 RESID 106 (F): CA 61.421 61.421 57.183 4.238 RESID 106 (F): CB 38.788 38.788 38.203 0.584 RESID 106 (F): H 7.519 7.519 7.604 -0.085 RESID 107 (F): N 117.382 117.382 122.783 -5.401 RESID 107 (F): C 177.771 177.771 177.839 -0.068 RESID 107 (F): CA 61.099 61.099 62.829 -1.730 RESID 107 (F): CB 38.677 38.677 38.942 -0.265 RESID 107 (F): H 7.903 7.903 8.004 -0.101 RESID 108 (G): N 105.340 105.340 106.201 -0.861 RESID 108 (G): C 174.574 174.574 176.085 -1.511 RESID 108 (G): CA 47.508 47.508 47.128 0.380 RESID 108 (G): H 8.351 8.351 8.797 -0.446 RESID 109 (M): N 119.831 119.831 121.306 -1.475 RESID 109 (M): C 177.522 177.522 178.554 -1.032 RESID 109 (M): CA 58.658 58.658 57.048 1.610 RESID 109 (M): CB 32.106 32.106 32.071 0.035 RESID 109 (M): H 7.919 7.919 8.148 -0.229 RESID 110 (L): N 119.908 119.908 119.653 0.255 RESID 110 (L): C 178.170 178.170 179.518 -1.348 RESID 110 (L): CA 57.941 57.941 57.764 0.177 RESID 110 (L): CB 41.055 41.055 40.968 0.087 RESID 110 (L): H 7.744 7.744 7.819 -0.075 RESID 111 (L): N 116.594 116.594 119.660 -3.066 RESID 111 (L): C 178.960 178.960 178.054 0.906 RESID 111 (L): CA 57.366 57.366 57.747 -0.381 RESID 111 (L): CB 40.259 40.259 41.725 -1.466 RESID 111 (L): H 7.732 7.732 7.665 0.067 RESID 112 (A): N 121.020 121.020 120.591 0.429 RESID 112 (A): C 178.700 178.700 179.178 -0.478 RESID 112 (A): CA 55.432 55.432 54.736 0.696 RESID 112 (A): CB 18.214 18.214 18.035 0.179 RESID 112 (A): H 8.121 8.121 7.334 0.787 RESID 113 (F): N 118.369 118.369 116.978 1.391 RESID 113 (F): C 176.091 176.091 178.047 -1.956 RESID 113 (F): CA 61.388 61.388 60.657 0.731 RESID 113 (F): CB 39.688 39.688 38.659 1.029 RESID 113 (F): H 8.237 8.237 7.454 0.783 RESID 114 (L): N 114.214 114.214 116.295 -2.081 RESID 114 (L): C 177.038 177.038 178.731 -1.693 RESID 114 (L): CA 56.358 56.358 57.501 -1.143 RESID 114 (L): CB 42.716 42.716 40.914 1.802 RESID 114 (L): H 7.576 7.576 7.803 -0.227 RESID 115 (W): N 112.667 112.667 119.037 -6.370 RESID 115 (W): C 180.163 180.163 177.334 2.829 RESID 115 (W): CA 55.930 55.930 58.074 -2.144 RESID 115 (W): H 8.542 8.542 8.097 0.445 RESID 116 (L): N 122.144 122.144 120.613 1.531 RESID 116 (L): C 175.953 175.953 175.609 0.344 RESID 116 (L): CA 59.924 59.924 56.982 2.942 RESID 116 (L): CB 39.097 39.097 39.902 -0.805 RESID 116 (L): H 8.996 8.996 7.248 1.748 RESID 117 (P): C 174.220 174.220 177.651 -3.431 RESID 117 (P): CA 66.300 66.300 64.496 1.804 RESID 118 (A): N 110.603 110.603 118.933 -8.330 RESID 118 (A): C 177.162 177.162 178.501 -1.339 RESID 118 (A): CA 52.670 52.670 51.838 0.832 RESID 118 (A): CB 18.853 18.853 19.706 -0.853 RESID 118 (A): H 6.633 6.633 7.535 -0.902 RESID 119 (I): N 113.492 113.492 116.196 -2.704 RESID 119 (I): CA 63.703 63.703 63.397 0.306 RESID 119 (I): CB 39.605 39.605 37.154 2.451 RESID 119 (I): H 7.693 7.693 8.320 -0.627 RESID 121 (P): C 178.089 178.089 179.138 -1.049 RESID 121 (P): CA 66.004 66.004 65.741 0.263 RESID 122 (F): N 113.797 113.797 119.151 -5.354 RESID 122 (F): C 177.713 177.713 177.531 0.182 RESID 122 (F): CA 61.566 61.566 61.283 0.283 RESID 122 (F): CB 38.983 38.983 38.933 0.050 RESID 122 (F): H 6.846 6.846 8.188 -1.342 RESID 123 (A): N 121.512 121.512 121.154 0.358 RESID 123 (A): C 179.318 179.318 179.421 -0.103 RESID 123 (A): CA 54.975 54.975 55.109 -0.134 RESID 123 (A): CB 17.881 17.881 18.092 -0.211 RESID 123 (A): H 8.411 8.411 8.822 -0.411 RESID 124 (G): N 104.093 104.093 107.051 -2.958 RESID 124 (G): C 175.410 175.410 176.096 -0.686 RESID 124 (G): CA 47.370 47.370 46.681 0.688 RESID 124 (G): H 8.455 8.455 7.915 0.540 RESID 125 (I): N 121.895 121.895 122.992 -1.097 RESID 125 (I): C 178.329 178.329 177.029 1.300 RESID 125 (I): CA 64.412 64.412 63.951 0.461 RESID 125 (I): H 7.954 7.954 8.007 -0.053 RESID 126 (A): N 122.768 122.768 121.367 1.401 RESID 126 (A): C 180.341 180.341 179.308 1.033 RESID 126 (A): CA 55.266 55.266 54.975 0.291 RESID 126 (A): CB 18.226 18.226 18.105 0.121 RESID 126 (A): H 8.142 8.142 7.458 0.684 RESID 127 (I): N 116.752 116.752 114.894 1.858 RESID 127 (I): C 177.993 177.993 177.958 0.035 RESID 127 (I): CA 63.877 63.877 63.934 -0.057 RESID 127 (I): CB 37.657 37.657 37.175 0.482 RESID 127 (I): H 8.335 8.335 7.321 1.014 RESID 128 (S): N 116.351 116.351 115.548 0.803 RESID 128 (S): C 175.796 175.796 176.598 -0.802 RESID 128 (S): CA 61.818 61.818 60.959 0.859 RESID 128 (S): H 7.939 7.939 7.610 0.329 RESID 129 (Q): N 118.082 118.082 118.440 -0.358 RESID 129 (Q): C 177.419 177.419 177.319 0.100 RESID 129 (Q): CA 57.106 57.106 58.212 -1.106 RESID 129 (Q): CB 28.631 28.631 28.794 -0.163 RESID 129 (Q): H 7.943 7.943 7.643 0.300 RESID 130 (T): N 113.484 113.484 113.463 0.021 RESID 130 (T): C 175.627 175.627 175.490 0.137 RESID 130 (T): CA 63.758 63.758 64.520 -0.762 RESID 130 (T): CB 69.182 69.182 69.051 0.131 RESID 130 (T): H 7.686 7.686 7.537 0.149 RESID 131 (L): N 121.347 121.347 119.541 1.806 RESID 131 (L): C 177.522 177.522 176.894 0.628 RESID 131 (L): CA 56.307 56.307 55.671 0.636 RESID 131 (L): CB 41.711 41.711 41.815 -0.104 RESID 131 (L): H 8.071 8.071 7.186 0.885 RESID 132 (L): N 118.162 118.162 115.051 3.111 RESID 132 (L): C 177.461 177.461 176.467 0.994 RESID 132 (L): CA 55.264 55.264 54.145 1.119 RESID 132 (L): CB 41.613 41.613 42.819 -1.206 RESID 132 (L): H 7.810 7.810 7.893 -0.083 RESID 133 (S): N 114.244 114.244 113.443 0.801 RESID 133 (S): C 174.363 174.363 172.766 1.597 RESID 133 (S): CA 59.019 59.019 59.071 -0.052 RESID 133 (S): CB 64.634 64.634 63.124 1.510 RESID 133 (S): H 7.829 7.829 8.538 -0.709 RESID 134 (E): N 120.151 120.151 121.288 -1.137 RESID 134 (E): C 175.935 175.935 174.213 1.722 RESID 134 (E): CA 56.301 56.301 55.948 0.353 RESID 134 (E): CB 30.129 30.129 31.399 -1.270 RESID 134 (E): H 8.054 8.054 8.156 -0.102 RESID 135 (N): N 118.890 118.890 118.535 0.355 RESID 135 (N): C 174.272 174.272 173.867 0.405 RESID 135 (N): CA 51.390 51.390 50.713 0.677 RESID 135 (N): CB 39.129 39.129 39.420 -0.291 RESID 135 (N): H 8.305 8.305 8.395 -0.090 RESID 136 (P): C 177.960 177.960 178.011 -0.051 RESID 136 (P): CA 64.530 64.530 64.837 -0.307 RESID 136 (P): CB 31.809 31.809 31.987 -0.178 RESID 137 (L): N 117.735 117.735 119.669 -1.934 RESID 137 (L): C 179.217 179.217 179.528 -0.311 RESID 137 (L): CA 57.039 57.039 57.854 -0.815 RESID 137 (L): CB 40.799 40.799 40.439 0.360 RESID 137 (L): H 8.248 8.248 8.195 0.053 RESID 138 (V): N 119.589 119.589 114.633 4.956 RESID 138 (V): C 177.894 177.894 178.077 -0.183 RESID 138 (V): CA 64.727 64.727 65.684 -0.957 RESID 138 (V): CB 31.347 31.347 31.556 -0.209 RESID 138 (V): H 7.483 7.483 8.058 -0.575 RESID 139 (M): N 119.431 119.431 120.460 -1.029 RESID 139 (M): C 177.988 177.988 178.329 -0.341 RESID 139 (M): CA 57.403 57.403 57.083 0.320 RESID 139 (M): CB 31.709 31.709 31.416 0.293 RESID 139 (M): H 7.837 7.837 7.680 0.157 RESID 140 (L): N 119.686 119.686 120.949 -1.263 RESID 140 (L): C 177.916 177.916 179.276 -1.360 RESID 140 (L): CA 56.877 56.877 58.339 -1.462 RESID 140 (L): CB 41.491 41.491 40.524 0.967 RESID 140 (L): H 7.926 7.926 8.785 -0.859 RESID 141 (S): N 114.167 114.167 115.128 -0.961 RESID 141 (S): C 176.030 176.030 177.209 -1.179 RESID 141 (S): CA 60.425 60.425 61.879 -1.454 RESID 141 (S): CB 63.956 63.956 63.087 0.869 RESID 141 (S): H 7.757 7.757 8.328 -0.571 RESID 142 (Y): N 121.679 121.679 121.592 0.087 RESID 142 (Y): C 177.659 177.659 178.184 -0.525 RESID 142 (Y): CA 59.673 59.673 61.599 -1.926 RESID 142 (Y): CB 38.079 38.079 38.440 -0.361 RESID 142 (Y): H 7.965 7.965 8.830 -0.865 RESID 143 (G): N 107.396 107.396 107.578 -0.182 RESID 143 (G): C 174.877 174.877 175.643 -0.766 RESID 143 (G): CA 46.343 46.343 47.147 -0.804 RESID 143 (G): H 8.177 8.177 8.840 -0.663 RESID 144 (L): N 120.477 120.477 122.532 -2.055 RESID 144 (L): C 178.504 178.504 178.813 -0.309 RESID 144 (L): CA 56.270 56.270 57.500 -1.230 RESID 144 (L): CB 41.662 41.662 41.849 -0.187 RESID 144 (L): H 8.055 8.055 7.396 0.659 RESID 145 (G): N 106.847 106.847 106.289 0.558 RESID 145 (G): C 175.375 175.375 175.917 -0.542 RESID 145 (G): CA 45.582 45.582 47.253 -1.671 RESID 145 (G): H 8.066 8.066 7.652 0.414 RESID 146 (M): N 120.376 120.376 121.120 -0.744 RESID 146 (M): C 176.663 176.663 178.019 -1.356 RESID 146 (M): CA 57.030 57.030 57.641 -0.611 RESID 146 (M): CB 30.720 30.720 31.841 -1.121 RESID 146 (M): H 8.157 8.157 8.510 -0.353 RESID 147 (A): N 123.038 123.038 121.999 1.039 RESID 147 (A): C 178.917 178.917 179.571 -0.654 RESID 147 (A): CA 54.201 54.201 55.156 -0.955 RESID 147 (A): CB 18.810 18.810 17.901 0.909 RESID 147 (A): H 8.336 8.336 7.930 0.406 RESID 148 (V): N 117.795 117.795 114.360 3.435 RESID 148 (V): C 176.891 176.891 177.960 -1.069 RESID 148 (V): CA 64.157 64.157 66.122 -1.965 RESID 148 (V): CB 31.529 31.529 31.420 0.109 RESID 148 (V): H 7.908 7.908 7.397 0.511 RESID 149 (T): N 116.069 116.069 117.160 -1.091 RESID 149 (T): C 176.054 176.054 176.577 -0.523 RESID 149 (T): CA 63.308 63.308 67.252 -3.944 RESID 149 (T): H 7.414 7.414 7.408 0.006 RESID 150 (I): N 121.971 121.971 120.531 1.440 RESID 150 (I): C 177.715 177.715 177.534 0.181 RESID 150 (I): CA 64.319 64.319 62.932 1.387 RESID 150 (I): CB 36.628 36.628 36.609 0.019 RESID 150 (I): H 8.772 8.772 8.654 0.118 RESID 151 (A): N 122.272 122.272 121.927 0.345 RESID 151 (A): C 180.370 180.370 179.334 1.036 RESID 151 (A): CA 55.336 55.336 55.399 -0.063 RESID 151 (A): CB 18.107 18.107 17.804 0.303 RESID 151 (A): H 8.163 8.163 7.639 0.524 RESID 152 (A): N 120.648 120.648 120.789 -0.141 RESID 152 (A): C 181.019 181.019 180.283 0.736 RESID 152 (A): CA 54.944 54.944 54.813 0.131 RESID 152 (A): CB 18.963 18.963 18.463 0.500 RESID 152 (A): H 7.877 7.877 7.836 0.041 RESID 153 (V): N 119.372 119.372 119.365 0.007 RESID 153 (V): C 178.197 178.197 178.394 -0.197 RESID 153 (V): CA 66.289 66.289 65.851 0.438 RESID 153 (V): CB 30.770 30.770 31.453 -0.683 RESID 153 (V): H 8.118 8.118 7.683 0.435 RESID 154 (F): N 120.362 120.362 119.138 1.224 RESID 154 (F): C 177.733 177.733 178.002 -0.269 RESID 154 (F): CA 61.412 61.412 59.910 1.502 RESID 154 (F): CB 38.465 38.465 37.977 0.488 RESID 154 (F): H 8.508 8.508 8.424 0.084 RESID 155 (K): N 118.894 118.894 119.079 -0.185 RESID 155 (K): C 179.940 179.940 177.976 1.964 RESID 155 (K): CA 58.969 58.969 58.762 0.207 RESID 155 (K): CB 31.725 31.725 32.115 -0.390 RESID 155 (K): H 8.035 8.035 7.705 0.330 RESID 156 (M): N 118.853 118.853 117.016 1.837 RESID 156 (M): C 179.245 179.245 178.245 1.000 RESID 156 (M): CA 58.518 58.518 57.551 0.967 RESID 156 (M): CB 31.912 31.912 30.912 1.000 RESID 156 (M): H 8.014 8.014 7.306 0.708 RESID 157 (G): N 108.239 108.239 108.049 0.190 RESID 157 (G): C 174.637 174.637 175.780 -1.143 RESID 157 (G): CA 47.204 47.204 47.199 0.005 RESID 157 (G): H 8.614 8.614 7.600 1.014 RESID 158 (E): N 122.902 122.902 121.676 1.226 RESID 158 (E): C 177.851 177.851 176.923 0.928 RESID 158 (E): CA 60.203 60.203 57.779 2.424 RESID 158 (E): CB 28.870 28.870 30.559 -1.689 RESID 158 (E): H 8.550 8.550 7.993 0.557 RESID 159 (K): N 117.932 117.932 117.126 0.806 RESID 159 (K): C 179.529 179.529 174.743 4.786 RESID 159 (K): CA 59.419 59.419 55.164 4.255 RESID 159 (K): CB 31.759 31.759 34.218 -2.459 RESID 159 (K): H 7.641 7.641 7.869 -0.228 RESID 160 (F): N 120.614 120.614 122.677 -2.063 RESID 160 (F): C 178.511 178.511 176.806 1.705 RESID 160 (F): CA 61.580 61.580 59.070 2.510 RESID 160 (F): CB 39.909 39.909 39.861 0.048 RESID 160 (F): H 8.026 8.026 8.729 -0.703 RESID 161 (V): N 119.870 119.870 122.585 -2.715 RESID 161 (V): C 177.347 177.347 176.700 0.647 RESID 161 (V): CA 66.121 66.121 61.718 4.402 RESID 161 (V): CB 30.935 30.935 34.082 -3.147 RESID 161 (V): H 8.628 8.628 8.663 -0.035 RESID 162 (K): N 116.237 116.237 124.361 -8.124 RESID 162 (K): C 179.197 179.197 175.877 3.320 RESID 162 (K): CA 60.037 60.037 58.908 1.129 RESID 162 (K): CB 31.333 31.333 32.597 -1.264 RESID 162 (K): H 7.843 7.843 8.580 -0.737 RESID 163 (A): N 119.197 119.197 116.596 2.601 RESID 163 (A): C 178.635 178.635 174.984 3.651 RESID 163 (A): CA 53.681 53.681 51.453 2.228 RESID 163 (A): CB 19.586 19.586 18.497 1.089 RESID 163 (A): H 7.630 7.630 7.883 -0.253 RESID 164 (N): N 115.956 115.956 118.047 -2.091 RESID 164 (N): C 175.556 175.556 176.435 -0.879 RESID 164 (N): CA 52.267 52.267 54.368 -2.101 RESID 164 (N): CB 39.148 39.148 39.011 0.137 RESID 164 (N): H 7.326 7.326 8.117 -0.791 RESID 165 (F): N 121.612 121.612 123.664 -2.052 RESID 165 (F): C 177.069 177.069 178.017 -0.948 RESID 165 (F): CA 62.921 62.921 61.139 1.782 RESID 165 (F): CB 39.427 39.427 39.320 0.107 RESID 165 (F): H 7.408 7.408 8.995 -1.587 RESID 166 (Q): N 117.147 117.147 118.880 -1.733 RESID 166 (Q): C 178.922 178.922 178.188 0.734 RESID 166 (Q): CA 59.262 59.262 58.850 0.412 RESID 166 (Q): CB 26.811 26.811 28.273 -1.462 RESID 166 (Q): H 8.605 8.605 9.345 -0.740 RESID 167 (L): N 121.946 121.946 118.635 3.311 RESID 167 (L): C 178.863 178.863 178.607 0.256 RESID 167 (L): CA 58.039 58.039 57.825 0.214 RESID 167 (L): CB 41.130 41.130 41.590 -0.460 RESID 167 (L): H 7.892 7.892 7.606 0.286 RESID 168 (I): N 118.751 118.751 115.587 3.164 RESID 168 (I): C 179.908 179.908 177.190 2.718 RESID 168 (I): CA 63.886 63.886 64.531 -0.645 RESID 168 (I): CB 36.170 36.170 37.373 -1.203 RESID 168 (I): H 8.065 8.065 7.343 0.722 RESID 169 (R): N 125.851 125.851 119.221 6.630 RESID 169 (R): C 177.579 177.579 178.699 -1.120 RESID 169 (R): CA 60.306 60.306 59.082 1.224 RESID 169 (R): CB 29.224 29.224 29.769 -0.545 RESID 169 (R): H 8.995 8.995 7.754 1.241 RESID 170 (K): N 119.586 119.586 119.145 0.441 RESID 170 (K): C 178.584 178.584 178.646 -0.062 RESID 170 (K): CA 60.293 60.293 59.365 0.928 RESID 170 (K): CB 32.530 32.530 31.790 0.740 RESID 170 (K): H 7.663 7.663 7.412 0.251 RESID 171 (V): N 118.348 118.348 116.967 1.381 RESID 171 (V): C 177.478 177.478 177.697 -0.219 RESID 171 (V): CA 66.641 66.641 65.652 0.989 RESID 171 (V): CB 31.565 31.565 31.358 0.207 RESID 171 (V): H 8.515 8.515 7.524 0.991 RESID 172 (T): N 115.172 115.172 113.981 1.191 RESID 172 (T): C 176.320 176.320 176.748 -0.428 RESID 172 (T): H 8.416 8.416 7.524 0.892 RESID 173 (G): N 108.801 108.801 109.290 -0.489 RESID 173 (G): C 174.138 174.138 175.169 -1.031 RESID 173 (G): CA 47.769 47.769 46.738 1.031 RESID 173 (G): H 8.505 8.505 7.645 0.860 RESID 174 (A): N 123.573 123.573 124.454 -0.881 RESID 174 (A): C 178.782 178.782 178.886 -0.104 RESID 174 (A): CA 55.604 55.604 54.828 0.776 RESID 174 (A): CB 18.778 18.778 18.612 0.166 RESID 174 (A): H 8.038 8.038 7.390 0.648 RESID 175 (I): N 118.501 118.501 119.296 -0.795 RESID 175 (I): C 178.247 178.247 177.701 0.546 RESID 175 (I): CA 65.412 65.412 64.428 0.984 RESID 175 (I): CB 37.671 37.671 38.498 -0.827 RESID 175 (I): H 7.897 7.897 7.358 0.539 RESID 176 (V): N 120.104 120.104 118.877 1.227 RESID 176 (V): C 177.945 177.945 178.375 -0.430 RESID 176 (V): CA 67.761 67.761 66.217 1.544 RESID 176 (V): CB 30.662 30.662 31.295 -0.633 RESID 176 (V): H 8.321 8.321 7.583 0.738 RESID 177 (L): N 118.561 118.561 121.367 -2.806 RESID 177 (L): C 178.563 178.563 178.031 0.532 RESID 177 (L): CA 58.094 58.094 57.453 0.641 RESID 177 (L): CB 41.061 41.061 41.548 -0.487 RESID 177 (L): H 8.097 8.097 7.291 0.806 RESID 178 (L): N 120.868 120.868 118.971 1.897 RESID 178 (L): C 178.524 178.524 177.842 0.682 RESID 178 (L): CA 57.767 57.767 57.904 -0.137 RESID 178 (L): CB 40.886 40.886 41.217 -0.331 RESID 178 (L): H 8.229 8.229 7.264 0.965 RESID 179 (Y): N 119.355 119.355 118.758 0.597 RESID 179 (Y): C 180.059 180.059 177.360 2.699 RESID 179 (Y): CA 63.844 63.844 60.998 2.846 RESID 179 (Y): CB 39.508 39.508 38.190 1.318 RESID 179 (Y): H 8.759 8.759 7.686 1.073 RESID 180 (L): N 118.984 118.984 118.964 0.020 RESID 180 (L): C 179.079 179.079 178.936 0.143 RESID 180 (L): CA 58.879 58.879 57.618 1.261 RESID 180 (L): CB 41.899 41.899 41.206 0.693 RESID 180 (L): H 8.315 8.315 7.698 0.617 RESID 181 (A): N 121.826 121.826 122.151 -0.325 RESID 181 (A): C 180.009 180.009 179.334 0.675 RESID 181 (A): CA 55.700 55.700 54.961 0.739 RESID 181 (A): CB 17.713 17.713 18.314 -0.601 RESID 181 (A): H 8.480 8.480 7.828 0.652 RESID 182 (Y): N 118.039 118.039 117.871 0.168 RESID 182 (Y): CA 59.038 59.038 61.808 -2.770 RESID 182 (Y): H 8.856 8.856 7.792 1.064 RESID 183 (F): N 124.769 124.769 117.655 7.114 RESID 183 (F): CA 63.566 63.566 59.480 4.086 RESID 183 (F): H 9.764 9.764 7.572 2.192 N HA C CA CB H RESID 5 (F): 0.772 ----- ----- -0.510 0.548 0.269 RESID 6 (A): ----- ----- 0.382 0.772 0.192 0.114 RESID 7 (L): -3.253 ----- 1.379 -0.017 -1.790 0.823 RESID 8 (G): 3.013 ----- 0.068 -0.540 ----- 0.269 RESID 9 (I): 0.792 ----- 0.317 2.111 0.092 0.420 RESID 10 (L): -0.586 ----- 0.849 0.106 -0.197 0.532 RESID 11 (S): 0.522 ----- ----- 0.520 0.770 0.683 RESID 12 (V): 0.165 ----- -1.701 -0.545 -0.450 0.226 RESID 13 (F): -4.557 ----- 1.832 -1.331 0.784 0.008 RESID 14 (S): 1.690 ----- ----- ----- ----- -0.052 RESID 15 (P): ----- ----- 0.838 2.131 ----- ----- RESID 16 (A): -3.216 ----- -1.105 0.100 1.997 -0.315 RESID 17 (V): -8.337 ----- ----- -2.285 1.595 -1.133 RESID 18 (L): 8.341 ----- ----- 3.115 0.412 0.226 RESID 19 (P): ----- ----- 1.293 2.219 ----- ----- RESID 20 (V): -1.843 ----- 1.694 -0.707 0.948 -0.142 RESID 21 (V): 2.955 ----- ----- 3.592 ----- -0.376 RESID 24 (I): ----- ----- -1.269 ----- ----- ----- RESID 25 (F): -4.196 ----- -0.258 1.294 ----- -0.780 RESID 26 (A): 1.327 ----- ----- ----- 0.345 -0.048 RESID 27 (G): 2.058 ----- 1.882 1.155 ----- -0.287 RESID 28 (S): 2.477 ----- 2.506 0.164 0.595 -0.458 RESID 34 (D): ----- ----- -0.811 -0.356 ----- ----- RESID 35 (A): -1.288 ----- -0.290 0.992 0.658 0.817 RESID 36 (F): -1.790 ----- -0.448 -0.037 -0.270 0.166 RESID 37 (L): -0.655 ----- 1.311 -0.261 -1.010 0.817 RESID 38 (I): 0.284 ----- -0.033 -0.105 -1.233 0.649 RESID 39 (V): 2.760 ----- 1.937 0.850 -0.441 0.730 RESID 40 (A): 3.438 ----- -0.259 0.491 -1.505 1.720 RESID 41 (G): 0.506 ----- 0.066 0.346 ----- 0.598 RESID 42 (L): 6.904 ----- -0.209 0.680 0.493 1.061 RESID 46 (M): 0.357 ----- 1.029 -0.951 ----- 0.867 RESID 47 (L): -3.793 -0.242 0.244 -0.087 -0.014 0.438 RESID 48 (I): 0.253 ----- 2.160 2.114 0.647 0.523 RESID 49 (L): 3.408 ----- 1.421 1.082 -0.415 1.102 RESID 50 (G): 2.098 ----- 2.052 0.292 ----- 1.685 RESID 51 (Y): 8.023 ----- 2.347 3.590 -0.269 1.272 RESID 52 (T): 0.240 ----- 2.977 4.466 ----- 0.212 RESID 53 (A): -5.025 ----- 2.443 2.859 -0.569 0.743 RESID 54 (S): -0.700 ----- 1.967 -4.536 ----- -0.415 RESID 55 (L): 1.768 ----- 3.156 2.843 -1.682 -0.065 RESID 56 (F): -6.048 ----- 2.127 3.376 0.397 -0.691 RESID 57 (F): -4.477 ----- 0.466 0.585 2.154 0.420 RESID 58 (G): 2.181 ----- -1.444 -1.885 ----- -0.499 RESID 59 (F): 6.688 ----- -0.631 2.168 2.288 1.179 RESID 60 (F): -5.174 ----- 1.054 -0.390 -1.203 0.149 RESID 61 (R): 0.356 ----- -0.668 1.131 -0.986 -0.221 RESID 62 (V): 1.628 ----- -0.263 1.943 -1.129 0.138 RESID 63 (V): -2.333 ----- -0.640 0.556 -0.224 -0.418 RESID 64 (A): -1.859 ----- -0.190 0.672 0.199 0.649 RESID 65 (M): -0.499 ----- 0.225 -0.092 -1.021 0.396 RESID 66 (L): ----- ----- -0.289 1.508 ----- ----- RESID 67 (F): -2.341 ----- 0.453 1.204 0.312 0.254 RESID 68 (L): -1.212 ----- 0.884 1.038 -0.903 0.661 RESID 71 (F): 2.642 ----- 0.462 -0.450 ----- 0.576 RESID 72 (A): -1.419 ----- -0.335 0.703 -0.599 1.038 RESID 73 (L): -3.131 ----- 2.487 0.190 -0.221 0.168 RESID 74 (I): 1.880 ----- 1.114 0.745 -0.250 0.834 RESID 75 (L): -1.661 ----- -0.677 -0.657 -0.080 0.323 RESID 76 (L): -2.077 ----- -1.926 -2.795 -0.423 -0.311 RESID 77 (S): 1.234 ----- -0.057 -1.675 0.957 -0.810 RESID 78 (D): 4.710 ----- 2.130 2.100 -1.629 0.532 RESID 79 (E): 1.558 ----- 0.948 -0.432 0.671 -0.008 RESID 80 (L): -3.720 ----- 0.884 -1.733 0.637 -0.469 RESID 81 (D): 10.181 ----- 1.820 0.685 2.299 0.160 RESID 82 (E): 4.958 ----- 0.191 3.382 -1.125 0.344 RESID 83 (K): 1.330 ----- 1.158 0.678 0.742 -0.149 RESID 84 (V): 1.602 ----- 0.524 -1.260 -0.477 -0.324 RESID 85 (S): 0.617 ----- 0.686 0.329 0.527 -0.117 RESID 86 (I): 1.979 ----- 0.391 1.929 0.579 0.046 RESID 87 (F): 0.554 ----- 1.264 -0.602 0.528 -0.891 RESID 88 (A): 0.855 ----- 0.973 0.618 1.185 1.046 RESID 89 (S): 0.066 ----- 1.027 0.371 0.658 0.329 RESID 90 (R): 0.982 ----- 1.658 0.404 0.473 0.616 RESID 91 (M): -0.503 ----- -0.203 -1.805 1.442 0.627 RESID 92 (T): -5.297 ----- 0.456 -1.823 ----- 0.306 RESID 93 (S): 2.146 ----- 0.485 -0.798 -0.169 0.250 RESID 94 (G): 4.079 ----- -0.115 1.235 ----- 0.607 RESID 95 (L): 1.978 ----- 2.503 0.443 0.612 0.413 RESID 96 (S): -2.079 ----- 1.850 3.002 ----- 0.261 RESID 97 (W): -0.315 ----- 0.839 -0.398 -1.139 -0.526 RESID 98 (K): -0.488 ----- 1.827 -0.137 -1.939 -0.585 RESID 99 (I): 0.554 ----- 0.911 0.875 -0.498 -0.071 RESID 100 (Q): ----- ----- 1.019 0.987 ----- ----- RESID 101 (T): -3.500 ----- -0.241 -0.230 -0.865 -0.553 RESID 102 (L): 0.875 ----- -1.484 -0.690 0.040 -0.513 RESID 103 (P): ----- ----- 2.263 -0.810 0.787 ----- RESID 104 (S): 0.892 ----- 1.966 4.681 0.413 0.967 RESID 105 (F): -0.314 ----- 0.942 0.872 -0.425 1.616 RESID 106 (F): 3.786 ----- 1.588 4.238 0.584 -0.085 RESID 107 (F): -5.401 ----- -0.068 -1.730 -0.265 -0.101 RESID 108 (G): -0.861 ----- -1.511 0.380 ----- -0.446 RESID 109 (M): -1.475 ----- -1.032 1.610 0.035 -0.229 RESID 110 (L): 0.255 ----- -1.348 0.177 0.087 -0.075 RESID 111 (L): -3.066 ----- 0.906 -0.381 -1.466 0.067 RESID 112 (A): 0.429 ----- -0.478 0.696 0.179 0.787 RESID 113 (F): 1.391 ----- -1.956 0.731 1.029 0.783 RESID 114 (L): -2.081 ----- -1.693 -1.143 1.802 -0.227 RESID 115 (W): -6.370 ----- 2.829 -2.144 ----- 0.445 RESID 116 (L): 1.531 ----- 0.344 2.942 -0.805 1.748 RESID 117 (P): ----- ----- -3.431 1.804 ----- ----- RESID 118 (A): -8.330 ----- -1.339 0.832 -0.853 -0.902 RESID 119 (I): -2.704 ----- ----- 0.306 2.451 -0.627 RESID 121 (P): ----- ----- -1.049 0.263 ----- ----- RESID 122 (F): -5.354 ----- 0.182 0.283 0.050 -1.342 RESID 123 (A): 0.358 ----- -0.103 -0.134 -0.211 -0.411 RESID 124 (G): -2.958 ----- -0.686 0.688 ----- 0.540 RESID 125 (I): -1.097 ----- 1.300 0.461 ----- -0.053 RESID 126 (A): 1.401 ----- 1.033 0.291 0.121 0.684 RESID 127 (I): 1.858 ----- 0.035 -0.057 0.482 1.014 RESID 128 (S): 0.803 ----- -0.802 0.859 ----- 0.329 RESID 129 (Q): -0.358 ----- 0.100 -1.106 -0.163 0.300 RESID 130 (T): 0.021 ----- 0.137 -0.762 0.131 0.149 RESID 131 (L): 1.806 ----- 0.628 0.636 -0.104 0.885 RESID 132 (L): 3.111 ----- 0.994 1.119 -1.206 -0.083 RESID 133 (S): 0.801 ----- 1.597 -0.052 1.510 -0.709 RESID 134 (E): -1.137 ----- 1.722 0.353 -1.270 -0.102 RESID 135 (N): 0.355 ----- 0.405 0.677 -0.291 -0.090 RESID 136 (P): ----- ----- -0.051 -0.307 -0.178 ----- RESID 137 (L): -1.934 ----- -0.311 -0.815 0.360 0.053 RESID 138 (V): 4.956 ----- -0.183 -0.957 -0.209 -0.575 RESID 139 (M): -1.029 ----- -0.341 0.320 0.293 0.157 RESID 140 (L): -1.263 ----- -1.360 -1.462 0.967 -0.859 RESID 141 (S): -0.961 ----- -1.179 -1.454 0.869 -0.571 RESID 142 (Y): 0.087 ----- -0.525 -1.926 -0.361 -0.865 RESID 143 (G): -0.182 ----- -0.766 -0.804 ----- -0.663 RESID 144 (L): -2.055 ----- -0.309 -1.230 -0.187 0.659 RESID 145 (G): 0.558 ----- -0.542 -1.671 ----- 0.414 RESID 146 (M): -0.744 ----- -1.356 -0.611 -1.121 -0.353 RESID 147 (A): 1.039 ----- -0.654 -0.955 0.909 0.406 RESID 148 (V): 3.435 ----- -1.069 -1.965 0.109 0.511 RESID 149 (T): -1.091 ----- -0.523 -3.944 ----- 0.006 RESID 150 (I): 1.440 ----- 0.181 1.387 0.019 0.118 RESID 151 (A): 0.345 ----- 1.036 -0.063 0.303 0.524 RESID 152 (A): -0.141 ----- 0.736 0.131 0.500 0.041 RESID 153 (V): 0.007 ----- -0.197 0.438 -0.683 0.435 RESID 154 (F): 1.224 ----- -0.269 1.502 0.488 0.084 RESID 155 (K): -0.185 ----- 1.964 0.207 -0.390 0.330 RESID 156 (M): 1.837 ----- 1.000 0.967 1.000 0.708 RESID 157 (G): 0.190 ----- -1.143 0.005 ----- 1.014 RESID 158 (E): 1.226 ----- 0.928 2.424 -1.689 0.557 RESID 159 (K): 0.806 ----- 4.786 4.255 -2.459 -0.228 RESID 160 (F): -2.063 ----- 1.705 2.510 0.048 -0.703 RESID 161 (V): -2.715 ----- 0.647 4.402 -3.147 -0.035 RESID 162 (K): -8.124 ----- 3.320 1.129 -1.264 -0.737 RESID 163 (A): 2.601 ----- 3.651 2.228 1.089 -0.253 RESID 164 (N): -2.091 ----- -0.879 -2.101 0.137 -0.791 RESID 165 (F): -2.052 ----- -0.948 1.782 0.107 -1.587 RESID 166 (Q): -1.733 ----- 0.734 0.412 -1.462 -0.740 RESID 167 (L): 3.311 ----- 0.256 0.214 -0.460 0.286 RESID 168 (I): 3.164 ----- 2.718 -0.645 -1.203 0.722 RESID 169 (R): 6.630 ----- -1.120 1.224 -0.545 1.241 RESID 170 (K): 0.441 ----- -0.062 0.928 0.740 0.251 RESID 171 (V): 1.381 ----- -0.219 0.989 0.207 0.991 RESID 172 (T): 1.191 ----- -0.428 ----- ----- 0.892 RESID 173 (G): -0.489 ----- -1.031 1.031 ----- 0.860 RESID 174 (A): -0.881 ----- -0.104 0.776 0.166 0.648 RESID 175 (I): -0.795 ----- 0.546 0.984 -0.827 0.539 RESID 176 (V): 1.227 ----- -0.430 1.544 -0.633 0.738 RESID 177 (L): -2.806 ----- 0.532 0.641 -0.487 0.806 RESID 178 (L): 1.897 ----- 0.682 -0.137 -0.331 0.965 RESID 179 (Y): 0.597 ----- 2.699 2.846 1.318 1.073 RESID 180 (L): 0.020 ----- 0.143 1.261 0.693 0.617 RESID 181 (A): -0.325 ----- 0.675 0.739 -0.601 0.652 RESID 182 (Y): 0.168 ----- ----- -2.770 ----- 1.064 RESID 183 (F): 7.114 ----- ----- 4.086 ----- 2.192 DATA CS_STAT_INFO N RMS: 2.993 ppm Count: 156 Average Difference: -0.083 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 1 Average Difference: 0.242 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.354 ppm Count: 157 Average Difference: -0.438 +/- 1.285 ppm DATA CS_STAT_INFO CA RMS: 1.640 ppm Count: 163 Average Difference: -0.457 +/- 1.580 ppm DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 131 Average Difference: 0.027 +/- 0.961 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 157 Average Difference: -0.216 +/- 0.647 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 122.192 -0.659 RESID 4 (A): C 177.632 177.632 178.636 -1.004 RESID 4 (A): CA 55.117 55.117 55.042 0.075 RESID 4 (A): CB 18.448 18.448 18.939 -0.491 RESID 4 (A): H 7.977 7.977 8.058 -0.081 RESID 5 (F): N 119.988 119.988 117.296 2.692 RESID 5 (F): CA 60.759 60.759 60.682 0.077 RESID 5 (F): CB 39.221 39.221 37.456 1.765 RESID 5 (F): H 8.210 8.210 8.433 -0.223 RESID 6 (A): C 179.794 179.794 179.110 0.684 RESID 6 (A): CA 55.619 55.619 54.292 1.327 RESID 6 (A): CB 17.911 17.911 17.815 0.096 RESID 6 (A): H 8.417 8.417 6.651 1.766 RESID 7 (L): N 115.852 115.852 119.679 -3.827 RESID 7 (L): C 180.196 180.196 178.937 1.259 RESID 7 (L): CA 57.528 57.528 57.053 0.475 RESID 7 (L): CB 40.060 40.060 41.600 -1.540 RESID 7 (L): H 8.741 8.741 7.130 1.611 RESID 8 (G): N 110.199 110.199 105.828 4.371 RESID 8 (G): C 176.430 176.430 176.171 0.259 RESID 8 (G): CA 46.960 46.960 47.684 -0.724 RESID 8 (G): H 8.179 8.179 7.932 0.247 RESID 9 (I): N 122.346 122.346 120.061 2.285 RESID 9 (I): C 178.143 178.143 177.470 0.673 RESID 9 (I): CA 65.048 65.048 64.170 0.878 RESID 9 (I): CB 36.841 36.841 37.761 -0.920 RESID 9 (I): H 7.788 7.788 7.648 0.140 RESID 10 (L): N 117.560 117.560 120.449 -2.889 RESID 10 (L): C 179.501 179.501 178.996 0.505 RESID 10 (L): CA 58.068 58.068 58.243 -0.175 RESID 10 (L): CB 40.776 40.776 40.367 0.409 RESID 10 (L): H 8.044 8.044 7.958 0.086 RESID 11 (S): N 113.830 113.830 114.618 -0.788 RESID 11 (S): CA 61.769 61.769 61.095 0.674 RESID 11 (S): CB 63.395 63.395 62.809 0.586 RESID 11 (S): H 8.140 8.140 7.754 0.386 RESID 12 (V): N 121.343 121.343 122.021 -0.678 RESID 12 (V): C 176.753 176.753 177.799 -1.046 RESID 12 (V): CA 64.583 64.583 65.710 -1.127 RESID 12 (V): CB 31.067 31.067 31.348 -0.281 RESID 12 (V): H 7.587 7.587 7.594 -0.007 RESID 13 (F): N 115.225 115.225 120.190 -4.965 RESID 13 (F): C 177.349 177.349 176.706 0.643 RESID 13 (F): CA 58.730 58.730 60.919 -2.189 RESID 13 (F): CB 39.785 39.785 39.163 0.621 RESID 13 (F): H 7.474 7.474 8.386 -0.912 RESID 14 (S): N 116.075 116.075 114.454 1.621 RESID 14 (S): H 7.955 7.955 7.952 0.003 RESID 15 (P): C 177.590 177.590 175.608 1.982 RESID 15 (P): CA 65.464 65.464 62.297 3.167 RESID 16 (A): N 116.288 116.288 122.320 -6.032 RESID 16 (A): C 177.563 177.563 176.343 1.220 RESID 16 (A): CA 53.010 53.010 51.194 1.816 RESID 16 (A): CB 19.975 19.975 19.845 0.130 RESID 16 (A): H 7.455 7.455 8.437 -0.982 RESID 17 (V): N 112.072 112.072 120.232 -8.160 RESID 17 (V): CA 63.117 63.117 62.850 0.267 RESID 17 (V): CB 33.209 33.209 32.173 1.036 RESID 17 (V): H 7.525 7.525 8.671 -1.146 RESID 18 (L): N 121.205 121.205 125.640 -4.435 RESID 18 (L): CA 58.971 58.971 54.416 4.555 RESID 18 (L): CB 41.161 41.161 40.910 0.251 RESID 18 (L): H 8.191 8.191 8.412 -0.221 RESID 19 (P): C 177.697 177.697 176.348 1.349 RESID 19 (P): CA 65.181 65.181 63.568 1.613 RESID 20 (V): N 111.723 111.723 121.284 -9.561 RESID 20 (V): C 177.137 177.137 176.083 1.054 RESID 20 (V): CA 62.494 62.494 62.666 -0.172 RESID 20 (V): CB 31.677 31.677 33.339 -1.662 RESID 20 (V): H 7.571 7.571 7.614 -0.043 RESID 21 (V): N 121.705 121.705 121.963 -0.258 RESID 21 (V): CA 68.305 68.305 60.342 7.963 RESID 21 (V): H 7.732 7.732 8.157 -0.425 RESID 24 (I): C 174.359 174.359 176.222 -1.863 RESID 25 (F): N 120.132 120.132 125.285 -5.153 RESID 25 (F): C 175.945 175.945 176.314 -0.369 RESID 25 (F): CA 60.544 60.544 59.751 0.793 RESID 25 (F): H 8.082 8.082 9.067 -0.985 RESID 26 (A): N 121.341 121.341 120.138 1.203 RESID 26 (A): CB 19.784 19.784 19.438 0.346 RESID 26 (A): H 7.539 7.539 7.521 0.018 RESID 27 (G): N 107.530 107.530 103.486 4.044 RESID 27 (G): C 174.252 174.252 172.354 1.898 RESID 27 (G): CA 45.474 45.474 44.430 1.044 RESID 27 (G): H 7.997 7.997 7.993 0.004 RESID 28 (S): N 116.299 116.299 112.029 4.270 RESID 28 (S): C 175.759 175.759 173.527 2.232 RESID 28 (S): CA 58.526 58.526 58.013 0.513 RESID 28 (S): CB 64.373 64.373 64.082 0.291 RESID 28 (S): H 8.115 8.115 8.348 -0.233 RESID 34 (D): C 177.621 177.621 178.365 -0.744 RESID 34 (D): CA 57.082 57.082 57.613 -0.531 RESID 35 (A): N 120.662 120.662 122.380 -1.718 RESID 35 (A): C 179.168 179.168 179.442 -0.274 RESID 35 (A): CA 55.459 55.459 54.866 0.593 RESID 35 (A): CB 18.819 18.819 18.418 0.401 RESID 35 (A): H 8.090 8.090 7.595 0.495 RESID 36 (F): N 117.638 117.638 119.543 -1.905 RESID 36 (F): C 177.057 177.057 177.471 -0.414 RESID 36 (F): CA 61.472 61.472 61.739 -0.267 RESID 36 (F): CB 38.860 38.860 39.252 -0.391 RESID 36 (F): H 8.227 8.227 8.086 0.141 RESID 37 (L): N 119.312 119.312 119.493 -0.181 RESID 37 (L): C 179.798 179.798 178.849 0.949 RESID 37 (L): CA 58.181 58.181 58.669 -0.488 RESID 37 (L): CB 40.835 40.835 41.354 -0.519 RESID 37 (L): H 8.588 8.588 7.757 0.831 RESID 38 (I): N 119.057 119.057 118.168 0.889 RESID 38 (I): C 177.597 177.597 178.377 -0.780 RESID 38 (I): CA 64.827 64.827 63.811 1.016 RESID 38 (I): CB 36.321 36.321 36.463 -0.142 RESID 38 (I): H 7.932 7.932 7.212 0.720 RESID 39 (V): N 118.758 118.758 117.122 1.636 RESID 39 (V): C 179.533 179.533 177.639 1.894 RESID 39 (V): CA 66.687 66.687 66.425 0.262 RESID 39 (V): CB 30.598 30.598 31.136 -0.538 RESID 39 (V): H 7.922 7.922 7.311 0.611 RESID 40 (A): N 125.385 125.385 122.018 3.367 RESID 40 (A): C 179.200 179.200 180.004 -0.804 RESID 40 (A): CA 55.283 55.283 54.799 0.484 RESID 40 (A): CB 17.197 17.197 18.507 -1.310 RESID 40 (A): H 9.091 9.091 7.483 1.608 RESID 41 (G): N 106.978 106.978 106.681 0.297 RESID 41 (G): C 176.171 176.171 175.689 0.482 RESID 41 (G): CA 47.322 47.322 47.047 0.275 RESID 41 (G): H 8.565 8.565 8.311 0.254 RESID 42 (L): N 126.914 126.914 119.820 7.094 RESID 42 (L): C 178.119 178.119 178.617 -0.498 RESID 42 (L): CA 58.523 58.523 57.731 0.792 RESID 42 (L): CB 42.125 42.125 41.230 0.895 RESID 42 (L): H 8.573 8.573 7.527 1.046 RESID 46 (M): N 121.710 121.710 122.144 -0.434 RESID 46 (M): C 179.540 179.540 177.775 1.765 RESID 46 (M): CA 55.968 55.968 57.753 -1.785 RESID 46 (M): H 8.589 8.589 8.130 0.459 RESID 47 (L): N 117.448 117.448 120.258 -2.810 RESID 47 (L): HA 3.992 3.992 4.096 -0.104 RESID 47 (L): C 179.082 179.082 178.872 0.210 RESID 47 (L): CA 58.157 58.157 57.741 0.416 RESID 47 (L): CB 41.858 41.858 41.493 0.365 RESID 47 (L): H 8.769 8.769 7.719 1.050 RESID 48 (I): N 117.500 117.500 117.457 0.043 RESID 48 (I): C 180.298 180.298 178.360 1.938 RESID 48 (I): CA 65.627 65.627 62.589 3.038 RESID 48 (I): CB 37.839 37.839 36.082 1.757 RESID 48 (I): H 8.093 8.093 7.448 0.645 RESID 49 (L): N 123.708 123.708 119.110 4.598 RESID 49 (L): C 179.721 179.721 178.187 1.534 RESID 49 (L): CA 58.788 58.788 56.895 1.893 RESID 49 (L): CB 40.761 40.761 41.539 -0.778 RESID 49 (L): H 8.833 8.833 7.526 1.307 RESID 50 (G): N 109.284 109.284 105.272 4.012 RESID 50 (G): C 176.937 176.937 173.630 3.307 RESID 50 (G): CA 47.821 47.821 44.568 3.253 RESID 50 (G): H 9.658 9.658 7.593 2.065 RESID 51 (Y): N 125.640 125.640 118.149 7.491 RESID 51 (Y): C 177.102 177.102 174.273 2.829 RESID 51 (Y): CA 61.948 61.948 57.842 4.106 RESID 51 (Y): CB 38.871 38.871 36.578 2.293 RESID 51 (Y): H 8.795 8.795 8.204 0.591 RESID 52 (T): N 116.273 116.273 115.781 0.492 RESID 52 (T): C 176.969 176.969 174.235 2.734 RESID 52 (T): CA 67.972 67.972 61.718 6.254 RESID 52 (T): H 8.456 8.456 8.164 0.292 RESID 53 (A): N 122.122 122.122 122.835 -0.713 RESID 53 (A): C 179.907 179.907 175.861 4.046 RESID 53 (A): CA 55.722 55.722 51.276 4.446 RESID 53 (A): CB 18.786 18.786 20.703 -1.917 RESID 53 (A): H 9.058 9.058 8.341 0.717 RESID 54 (S): N 115.434 115.434 116.728 -1.294 RESID 54 (S): C 176.433 176.433 173.937 2.496 RESID 54 (S): CA 55.828 55.828 59.569 -3.741 RESID 54 (S): H 8.040 8.040 8.497 -0.457 RESID 55 (L): N 123.045 123.045 122.105 0.940 RESID 55 (L): C 178.789 178.789 177.037 1.752 RESID 55 (L): CA 57.633 57.633 55.297 2.336 RESID 55 (L): CB 41.293 41.293 39.763 1.530 RESID 55 (L): H 8.255 8.255 8.707 -0.452 RESID 56 (F): N 114.426 114.426 123.814 -9.388 RESID 56 (F): C 177.507 177.507 175.228 2.279 RESID 56 (F): CA 61.068 61.068 55.462 5.606 RESID 56 (F): CB 40.107 40.107 37.587 2.520 RESID 56 (F): H 7.590 7.590 8.632 -1.042 RESID 57 (F): N 114.701 114.701 120.374 -5.673 RESID 57 (F): C 176.203 176.203 176.342 -0.139 RESID 57 (F): CA 58.503 58.503 57.392 1.111 RESID 57 (F): CB 41.114 41.114 38.302 2.812 RESID 57 (F): H 8.514 8.514 8.067 0.447 RESID 58 (G): N 111.041 111.041 109.539 1.502 RESID 58 (G): C 174.240 174.240 175.427 -1.187 RESID 58 (G): CA 44.827 44.827 46.719 -1.892 RESID 58 (G): H 7.998 7.998 8.751 -0.753 RESID 59 (F): N 127.950 127.950 120.548 7.402 RESID 59 (F): C 176.612 176.612 177.124 -0.512 RESID 59 (F): CA 61.598 61.598 59.161 2.437 RESID 59 (F): CB 40.870 40.870 38.387 2.483 RESID 59 (F): H 9.105 9.105 7.702 1.403 RESID 60 (F): N 114.868 114.868 119.677 -4.809 RESID 60 (F): C 177.989 177.989 176.849 1.140 RESID 60 (F): CA 61.517 61.517 61.742 -0.225 RESID 60 (F): CB 38.248 38.248 39.215 -0.967 RESID 60 (F): H 8.796 8.796 7.644 1.152 RESID 61 (R): N 118.812 118.812 118.519 0.293 RESID 61 (R): C 177.813 177.813 178.318 -0.505 RESID 61 (R): CA 60.497 60.497 58.640 1.857 RESID 61 (R): CB 28.915 28.915 29.688 -0.773 RESID 61 (R): H 7.600 7.600 7.624 -0.024 RESID 62 (V): N 119.157 119.157 119.498 -0.341 RESID 62 (V): C 177.670 177.670 178.000 -0.330 RESID 62 (V): CA 66.749 66.749 65.109 1.639 RESID 62 (V): CB 30.306 30.306 31.024 -0.718 RESID 62 (V): H 7.679 7.679 7.363 0.316 RESID 63 (V): N 117.999 117.999 119.182 -1.183 RESID 63 (V): C 177.639 177.639 177.939 -0.300 RESID 63 (V): CA 66.836 66.836 64.942 1.894 RESID 63 (V): CB 30.496 30.496 30.265 0.232 RESID 63 (V): H 7.429 7.429 8.009 -0.580 RESID 64 (A): N 120.451 120.451 121.937 -1.486 RESID 64 (A): C 179.134 179.134 179.498 -0.364 RESID 64 (A): CA 55.618 55.618 55.106 0.512 RESID 64 (A): CB 17.950 17.950 17.795 0.155 RESID 64 (A): H 8.169 8.169 7.656 0.513 RESID 65 (M): N 116.532 116.532 115.206 1.326 RESID 65 (M): C 177.961 177.961 177.774 0.187 RESID 65 (M): CA 58.161 58.161 56.611 1.550 RESID 65 (M): CB 31.208 31.208 30.991 0.218 RESID 65 (M): H 7.857 7.857 7.327 0.530 RESID 66 (L): C 179.022 179.022 179.353 -0.331 RESID 66 (L): CA 58.412 58.412 57.111 1.301 RESID 67 (F): N 116.877 116.877 120.989 -4.112 RESID 67 (F): C 177.908 177.908 177.413 0.495 RESID 67 (F): CA 62.402 62.402 61.255 1.147 RESID 67 (F): CB 39.203 39.203 38.839 0.364 RESID 67 (F): H 7.923 7.923 7.584 0.339 RESID 68 (L): N 118.860 118.860 119.639 -0.779 RESID 68 (L): C 179.032 179.032 178.363 0.669 RESID 68 (L): CA 58.397 58.397 57.150 1.248 RESID 68 (L): CB 40.803 40.803 40.211 0.592 RESID 68 (L): H 8.167 8.167 7.297 0.870 RESID 71 (F): N 120.700 120.700 119.102 1.598 RESID 71 (F): C 177.670 177.670 176.947 0.723 RESID 71 (F): CA 60.528 60.528 60.965 -0.437 RESID 71 (F): H 7.847 7.847 7.574 0.273 RESID 72 (A): N 120.506 120.506 122.542 -2.036 RESID 72 (A): C 178.944 178.944 179.425 -0.481 RESID 72 (A): CA 55.461 55.461 55.027 0.434 RESID 72 (A): CB 17.829 17.829 18.300 -0.471 RESID 72 (A): H 8.533 8.533 7.788 0.745 RESID 73 (L): N 115.071 115.071 119.244 -4.173 RESID 73 (L): C 180.831 180.831 178.873 1.958 RESID 73 (L): CA 58.091 58.091 58.154 -0.063 RESID 73 (L): CB 41.082 41.082 41.591 -0.509 RESID 73 (L): H 8.458 8.458 7.999 0.459 RESID 74 (I): N 121.365 121.365 114.782 6.583 RESID 74 (I): C 178.287 178.287 177.429 0.858 RESID 74 (I): CA 65.335 65.335 64.403 0.932 RESID 74 (I): CB 37.453 37.453 37.161 0.292 RESID 74 (I): H 8.220 8.220 7.187 1.033 RESID 75 (L): N 119.200 119.200 120.529 -1.329 RESID 75 (L): C 177.548 177.548 178.057 -0.509 RESID 75 (L): CA 56.938 56.938 57.091 -0.153 RESID 75 (L): CB 41.541 41.541 40.889 0.652 RESID 75 (L): H 7.866 7.866 7.193 0.673 RESID 76 (L): N 116.338 116.338 116.821 -0.483 RESID 76 (L): C 176.889 176.889 178.511 -1.622 RESID 76 (L): CA 54.807 54.807 56.992 -2.185 RESID 76 (L): CB 41.830 41.830 42.205 -0.374 RESID 76 (L): H 7.432 7.432 7.983 -0.551 RESID 77 (S): N 114.630 114.630 113.262 1.368 RESID 77 (S): C 174.752 174.752 174.563 0.189 RESID 77 (S): CA 58.967 58.967 60.211 -1.244 RESID 77 (S): CB 64.686 64.686 63.848 0.838 RESID 77 (S): H 7.423 7.423 7.793 -0.370 RESID 78 (D): N 123.054 123.054 120.957 2.097 RESID 78 (D): C 176.716 176.716 174.810 1.906 RESID 78 (D): CA 54.848 54.848 53.862 0.986 RESID 78 (D): CB 40.423 40.423 41.521 -1.098 RESID 78 (D): H 8.294 8.294 7.798 0.496 RESID 79 (E): N 119.104 119.104 116.322 2.782 RESID 79 (E): C 176.391 176.391 175.776 0.615 RESID 79 (E): CA 56.258 56.258 57.230 -0.972 RESID 79 (E): CB 29.656 29.656 29.788 -0.132 RESID 79 (E): H 8.384 8.384 8.366 0.018 RESID 80 (L): N 121.254 121.254 119.065 2.189 RESID 80 (L): C 177.164 177.164 175.671 1.493 RESID 80 (L): CA 54.670 54.670 53.980 0.690 RESID 80 (L): CB 42.633 42.633 42.397 0.236 RESID 80 (L): H 7.637 7.637 8.389 -0.752 RESID 81 (D): N 123.410 123.410 124.807 -1.397 RESID 81 (D): C 177.552 177.552 175.588 1.964 RESID 81 (D): CA 55.110 55.110 52.627 2.483 RESID 81 (D): CB 42.693 42.693 43.495 -0.802 RESID 81 (D): H 8.403 8.403 8.204 0.199 RESID 82 (E): N 125.047 125.047 116.914 8.133 RESID 82 (E): C 178.198 178.198 178.529 -0.331 RESID 82 (E): CA 59.221 59.221 58.085 1.136 RESID 82 (E): CB 29.176 29.176 29.968 -0.792 RESID 82 (E): H 8.744 8.744 8.398 0.346 RESID 83 (K): N 118.476 118.476 120.744 -2.268 RESID 83 (K): C 179.356 179.356 178.984 0.372 RESID 83 (K): CA 59.170 59.170 58.775 0.395 RESID 83 (K): CB 31.509 31.509 31.769 -0.260 RESID 83 (K): H 8.607 8.607 7.949 0.658 RESID 84 (V): N 118.407 118.407 115.577 2.830 RESID 84 (V): C 177.653 177.653 177.723 -0.070 RESID 84 (V): CA 65.416 65.416 66.403 -0.987 RESID 84 (V): CB 31.313 31.313 30.795 0.518 RESID 84 (V): H 7.870 7.870 8.064 -0.194 RESID 85 (S): N 116.146 116.146 117.132 -0.986 RESID 85 (S): C 177.496 177.496 177.061 0.435 RESID 85 (S): CA 61.764 61.764 61.148 0.616 RESID 85 (S): CB 63.654 63.654 62.977 0.677 RESID 85 (S): H 8.083 8.083 7.538 0.545 RESID 86 (I): N 122.570 122.570 122.251 0.319 RESID 86 (I): C 178.698 178.698 177.566 1.132 RESID 86 (I): CA 64.526 64.526 62.665 1.861 RESID 86 (I): CB 37.393 37.393 36.778 0.615 RESID 86 (I): H 8.102 8.102 7.522 0.580 RESID 87 (F): N 121.340 121.340 121.557 -0.217 RESID 87 (F): C 177.671 177.671 176.688 0.983 RESID 87 (F): CA 61.098 61.098 61.913 -0.815 RESID 87 (F): CB 39.151 39.151 38.387 0.764 RESID 87 (F): H 7.719 7.719 8.740 -1.021 RESID 88 (A): N 120.921 120.921 120.518 0.403 RESID 88 (A): C 180.030 180.030 179.389 0.641 RESID 88 (A): CA 55.147 55.147 54.552 0.595 RESID 88 (A): CB 19.053 19.053 17.874 1.179 RESID 88 (A): H 8.679 8.679 7.855 0.824 RESID 89 (S): N 114.285 114.285 114.284 0.001 RESID 89 (S): C 177.040 177.040 176.468 0.572 RESID 89 (S): CA 61.314 61.314 61.111 0.203 RESID 89 (S): CB 63.371 63.371 62.976 0.395 RESID 89 (S): H 8.242 8.242 7.711 0.531 RESID 90 (R): N 121.829 121.829 120.492 1.337 RESID 90 (R): C 179.247 179.247 177.836 1.411 RESID 90 (R): CA 58.444 58.444 58.312 0.132 RESID 90 (R): CB 29.532 29.532 29.129 0.403 RESID 90 (R): H 7.907 7.907 7.913 -0.006 RESID 91 (M): N 117.124 117.124 116.566 0.558 RESID 91 (M): C 177.504 177.504 177.717 -0.213 RESID 91 (M): CA 57.152 57.152 59.618 -2.466 RESID 91 (M): CB 32.510 32.510 31.825 0.685 RESID 91 (M): H 7.930 7.930 7.521 0.409 RESID 92 (T): N 108.478 108.478 112.570 -4.092 RESID 92 (T): C 176.367 176.367 176.326 0.041 RESID 92 (T): CA 63.564 63.564 65.260 -1.696 RESID 92 (T): H 7.847 7.847 7.653 0.194 RESID 93 (S): N 117.950 117.950 117.506 0.444 RESID 93 (S): C 176.552 176.552 176.295 0.257 RESID 93 (S): CA 60.821 60.821 61.559 -0.738 RESID 93 (S): CB 63.311 63.311 63.386 -0.075 RESID 93 (S): H 7.732 7.732 7.537 0.195 RESID 94 (G): N 111.265 111.265 107.119 4.146 RESID 94 (G): C 175.198 175.198 174.710 0.488 RESID 94 (G): CA 46.021 46.021 44.997 1.024 RESID 94 (G): H 8.419 8.419 7.921 0.498 RESID 95 (L): N 121.019 121.019 119.432 1.587 RESID 95 (L): C 177.810 177.810 175.822 1.988 RESID 95 (L): CA 56.012 56.012 56.392 -0.380 RESID 95 (L): CB 42.122 42.122 41.437 0.685 RESID 95 (L): H 7.849 7.849 7.500 0.349 RESID 96 (S): N 115.465 115.465 119.128 -3.663 RESID 96 (S): C 175.543 175.543 174.023 1.520 RESID 96 (S): CA 60.151 60.151 57.508 2.643 RESID 96 (S): H 8.349 8.349 8.099 0.250 RESID 97 (W): N 121.711 121.711 122.728 -1.017 RESID 97 (W): C 176.973 176.973 176.999 -0.026 RESID 97 (W): CA 58.250 58.250 57.031 1.219 RESID 97 (W): CB 28.899 28.899 30.459 -1.560 RESID 97 (W): H 7.723 7.723 8.082 -0.359 RESID 98 (K): N 119.868 119.868 117.915 1.953 RESID 98 (K): C 178.021 178.021 176.650 1.371 RESID 98 (K): CA 56.340 56.340 57.459 -1.119 RESID 98 (K): CB 31.933 31.933 34.503 -2.570 RESID 98 (K): H 7.855 7.855 8.893 -1.038 RESID 99 (I): N 120.044 120.044 117.825 2.219 RESID 99 (I): C 176.769 176.769 176.400 0.369 RESID 99 (I): CA 62.758 62.758 61.673 1.085 RESID 99 (I): CB 37.809 37.809 39.715 -1.906 RESID 99 (I): H 8.069 8.069 8.120 -0.051 RESID 100 (Q): C 176.315 176.315 175.099 1.216 RESID 100 (Q): CA 57.486 57.486 56.528 0.958 RESID 101 (T): N 109.873 109.873 114.680 -4.807 RESID 101 (T): C 174.664 174.664 173.341 1.323 RESID 101 (T): CA 61.709 61.709 61.972 -0.263 RESID 101 (T): CB 69.290 69.290 70.111 -0.821 RESID 101 (T): H 7.508 7.508 7.907 -0.399 RESID 102 (L): N 124.434 124.434 122.852 1.582 RESID 102 (L): C 174.681 174.681 173.843 0.838 RESID 102 (L): CA 53.063 53.063 53.760 -0.696 RESID 102 (L): CB 41.139 41.139 42.353 -1.214 RESID 102 (L): H 7.569 7.569 7.817 -0.248 RESID 103 (P): C 178.076 178.076 175.873 2.203 RESID 103 (P): CA 62.570 62.570 63.245 -0.675 RESID 103 (P): CB 31.534 31.534 32.503 -0.969 RESID 104 (S): N 119.929 119.929 114.482 5.447 RESID 104 (S): C 176.432 176.432 173.918 2.514 RESID 104 (S): CA 61.976 61.976 58.118 3.858 RESID 104 (S): CB 63.611 63.611 63.716 -0.105 RESID 104 (S): H 8.784 8.784 8.129 0.655 RESID 105 (F): N 119.519 119.519 121.666 -2.147 RESID 105 (F): C 176.852 176.852 174.839 2.013 RESID 105 (F): CA 60.162 60.162 55.644 4.518 RESID 105 (F): CB 38.455 38.455 36.636 1.819 RESID 105 (F): H 8.620 8.620 7.995 0.625 RESID 106 (F): N 118.809 118.809 118.901 -0.092 RESID 106 (F): C 176.741 176.741 175.555 1.186 RESID 106 (F): CA 61.421 61.421 58.469 2.952 RESID 106 (F): CB 38.788 38.788 36.206 2.582 RESID 106 (F): H 7.519 7.519 8.647 -1.128 RESID 107 (F): N 117.382 117.382 122.205 -4.823 RESID 107 (F): C 177.771 177.771 177.166 0.605 RESID 107 (F): CA 61.099 61.099 62.383 -1.284 RESID 107 (F): CB 38.677 38.677 39.368 -0.691 RESID 107 (F): H 7.903 7.903 8.532 -0.629 RESID 108 (G): N 105.340 105.340 105.988 -0.648 RESID 108 (G): C 174.574 174.574 175.898 -1.324 RESID 108 (G): CA 47.508 47.508 47.376 0.132 RESID 108 (G): H 8.351 8.351 8.970 -0.619 RESID 109 (M): N 119.831 119.831 120.945 -1.114 RESID 109 (M): C 177.522 177.522 178.576 -1.054 RESID 109 (M): CA 58.658 58.658 55.975 2.683 RESID 109 (M): CB 32.106 32.106 31.194 0.912 RESID 109 (M): H 7.919 7.919 8.101 -0.182 RESID 110 (L): N 119.908 119.908 117.817 2.091 RESID 110 (L): C 178.170 178.170 178.196 -0.026 RESID 110 (L): CA 57.941 57.941 58.299 -0.358 RESID 110 (L): CB 41.055 41.055 40.883 0.172 RESID 110 (L): H 7.744 7.744 7.573 0.171 RESID 111 (L): N 116.594 116.594 116.494 0.100 RESID 111 (L): C 178.960 178.960 178.365 0.595 RESID 111 (L): CA 57.366 57.366 57.606 -0.240 RESID 111 (L): CB 40.259 40.259 40.486 -0.227 RESID 111 (L): H 7.732 7.732 7.401 0.331 RESID 112 (A): N 121.020 121.020 120.932 0.088 RESID 112 (A): C 178.700 178.700 178.736 -0.036 RESID 112 (A): CA 55.432 55.432 54.518 0.914 RESID 112 (A): CB 18.214 18.214 18.053 0.161 RESID 112 (A): H 8.121 8.121 7.251 0.870 RESID 113 (F): N 118.369 118.369 118.246 0.123 RESID 113 (F): C 176.091 176.091 177.200 -1.109 RESID 113 (F): CA 61.388 61.388 60.515 0.873 RESID 113 (F): CB 39.688 39.688 38.988 0.700 RESID 113 (F): H 8.237 8.237 7.269 0.968 RESID 114 (L): N 114.214 114.214 119.876 -5.662 RESID 114 (L): C 177.038 177.038 178.041 -1.003 RESID 114 (L): CA 56.358 56.358 58.091 -1.733 RESID 114 (L): CB 42.716 42.716 42.109 0.606 RESID 114 (L): H 7.576 7.576 7.479 0.097 RESID 115 (W): N 112.667 112.667 116.123 -3.456 RESID 115 (W): C 180.163 180.163 177.471 2.692 RESID 115 (W): CA 55.930 55.930 59.078 -3.148 RESID 115 (W): H 8.542 8.542 7.075 1.467 RESID 116 (L): N 122.144 122.144 121.031 1.113 RESID 116 (L): C 175.953 175.953 175.923 0.030 RESID 116 (L): CA 59.924 59.924 58.540 1.384 RESID 116 (L): CB 39.097 39.097 40.246 -1.149 RESID 116 (L): H 8.996 8.996 6.783 2.213 RESID 117 (P): C 174.220 174.220 177.722 -3.502 RESID 117 (P): CA 66.300 66.300 64.303 1.997 RESID 118 (A): N 110.603 110.603 120.411 -9.808 RESID 118 (A): C 177.162 177.162 178.761 -1.599 RESID 118 (A): CA 52.670 52.670 52.818 -0.148 RESID 118 (A): CB 18.853 18.853 19.526 -0.673 RESID 118 (A): H 6.633 6.633 7.495 -0.862 RESID 119 (I): N 113.492 113.492 115.680 -2.188 RESID 119 (I): CA 63.703 63.703 63.844 -0.141 RESID 119 (I): CB 39.605 39.605 36.909 2.696 RESID 119 (I): H 7.693 7.693 8.374 -0.681 RESID 121 (P): C 178.089 178.089 179.238 -1.149 RESID 121 (P): CA 66.004 66.004 65.675 0.329 RESID 122 (F): N 113.797 113.797 119.781 -5.984 RESID 122 (F): C 177.713 177.713 177.284 0.429 RESID 122 (F): CA 61.566 61.566 60.498 1.069 RESID 122 (F): CB 38.983 38.983 38.798 0.185 RESID 122 (F): H 6.846 6.846 8.188 -1.342 RESID 123 (A): N 121.512 121.512 121.797 -0.285 RESID 123 (A): C 179.318 179.318 179.945 -0.627 RESID 123 (A): CA 54.975 54.975 54.959 0.016 RESID 123 (A): CB 17.881 17.881 18.300 -0.419 RESID 123 (A): H 8.411 8.411 8.613 -0.202 RESID 124 (G): N 104.093 104.093 106.993 -2.900 RESID 124 (G): C 175.410 175.410 176.153 -0.743 RESID 124 (G): CA 47.370 47.370 46.716 0.654 RESID 124 (G): H 8.455 8.455 7.754 0.701 RESID 125 (I): N 121.895 121.895 122.393 -0.498 RESID 125 (I): C 178.329 178.329 177.064 1.265 RESID 125 (I): CA 64.412 64.412 63.755 0.657 RESID 125 (I): H 7.954 7.954 7.883 0.071 RESID 126 (A): N 122.768 122.768 121.423 1.345 RESID 126 (A): C 180.341 180.341 178.997 1.344 RESID 126 (A): CA 55.266 55.266 55.247 0.019 RESID 126 (A): CB 18.226 18.226 17.707 0.519 RESID 126 (A): H 8.142 8.142 7.439 0.703 RESID 127 (I): N 116.752 116.752 114.952 1.800 RESID 127 (I): C 177.993 177.993 177.932 0.061 RESID 127 (I): CA 63.877 63.877 63.954 -0.077 RESID 127 (I): CB 37.657 37.657 37.162 0.495 RESID 127 (I): H 8.335 8.335 7.299 1.036 RESID 128 (S): N 116.351 116.351 115.345 1.006 RESID 128 (S): C 175.796 175.796 176.478 -0.682 RESID 128 (S): CA 61.818 61.818 61.142 0.676 RESID 128 (S): H 7.939 7.939 7.682 0.257 RESID 129 (Q): N 118.082 118.082 119.501 -1.419 RESID 129 (Q): C 177.419 177.419 177.838 -0.419 RESID 129 (Q): CA 57.106 57.106 58.450 -1.344 RESID 129 (Q): CB 28.631 28.631 28.381 0.250 RESID 129 (Q): H 7.943 7.943 7.578 0.365 RESID 130 (T): N 113.484 113.484 114.700 -1.216 RESID 130 (T): C 175.627 175.627 174.967 0.660 RESID 130 (T): CA 63.758 63.758 65.374 -1.616 RESID 130 (T): CB 69.182 69.182 68.904 0.278 RESID 130 (T): H 7.686 7.686 7.561 0.125 RESID 131 (L): N 121.347 121.347 118.675 2.672 RESID 131 (L): C 177.522 177.522 175.600 1.922 RESID 131 (L): CA 56.307 56.307 54.383 1.923 RESID 131 (L): CB 41.711 41.711 42.880 -1.169 RESID 131 (L): H 8.071 8.071 7.131 0.940 RESID 132 (L): N 118.162 118.162 119.187 -1.025 RESID 132 (L): C 177.461 177.461 176.367 1.094 RESID 132 (L): CA 55.264 55.264 54.266 0.999 RESID 132 (L): CB 41.613 41.613 41.302 0.311 RESID 132 (L): H 7.810 7.810 8.358 -0.548 RESID 133 (S): N 114.244 114.244 116.764 -2.520 RESID 133 (S): C 174.363 174.363 174.700 -0.337 RESID 133 (S): CA 59.019 59.019 58.930 0.089 RESID 133 (S): CB 64.634 64.634 63.985 0.649 RESID 133 (S): H 7.829 7.829 8.162 -0.333 RESID 134 (E): N 120.151 120.151 123.722 -3.571 RESID 134 (E): C 175.935 175.935 174.769 1.166 RESID 134 (E): CA 56.301 56.301 55.834 0.467 RESID 134 (E): CB 30.129 30.129 29.387 0.743 RESID 134 (E): H 8.054 8.054 8.596 -0.542 RESID 135 (N): N 118.890 118.890 118.858 0.032 RESID 135 (N): C 174.272 174.272 174.302 -0.030 RESID 135 (N): CA 51.390 51.390 53.380 -1.990 RESID 135 (N): CB 39.129 39.129 37.686 1.443 RESID 135 (N): H 8.305 8.305 8.273 0.032 RESID 136 (P): C 177.960 177.960 177.921 0.039 RESID 136 (P): CA 64.530 64.530 64.260 0.270 RESID 136 (P): CB 31.809 31.809 31.973 -0.164 RESID 137 (L): N 117.735 117.735 120.163 -2.428 RESID 137 (L): C 179.217 179.217 179.063 0.154 RESID 137 (L): CA 57.039 57.039 58.101 -1.062 RESID 137 (L): CB 40.799 40.799 40.752 0.047 RESID 137 (L): H 8.248 8.248 7.888 0.360 RESID 138 (V): N 119.589 119.589 120.467 -0.878 RESID 138 (V): C 177.894 177.894 177.696 0.198 RESID 138 (V): CA 64.727 64.727 66.197 -1.470 RESID 138 (V): CB 31.347 31.347 31.436 -0.089 RESID 138 (V): H 7.483 7.483 9.329 -1.846 RESID 139 (M): N 119.431 119.431 119.691 -0.260 RESID 139 (M): C 177.988 177.988 178.410 -0.422 RESID 139 (M): CA 57.403 57.403 59.510 -2.107 RESID 139 (M): CB 31.709 31.709 32.274 -0.565 RESID 139 (M): H 7.837 7.837 7.578 0.259 RESID 140 (L): N 119.686 119.686 120.581 -0.895 RESID 140 (L): C 177.916 177.916 178.535 -0.619 RESID 140 (L): CA 56.877 56.877 58.303 -1.426 RESID 140 (L): CB 41.491 41.491 41.838 -0.347 RESID 140 (L): H 7.926 7.926 8.665 -0.739 RESID 141 (S): N 114.167 114.167 115.213 -1.046 RESID 141 (S): C 176.030 176.030 176.922 -0.892 RESID 141 (S): CA 60.425 60.425 61.857 -1.432 RESID 141 (S): CB 63.956 63.956 63.345 0.611 RESID 141 (S): H 7.757 7.757 8.223 -0.466 RESID 142 (Y): N 121.679 121.679 123.181 -1.502 RESID 142 (Y): C 177.659 177.659 177.773 -0.114 RESID 142 (Y): CA 59.673 59.673 61.008 -1.335 RESID 142 (Y): CB 38.079 38.079 38.397 -0.318 RESID 142 (Y): H 7.965 7.965 8.938 -0.973 RESID 143 (G): N 107.396 107.396 107.657 -0.261 RESID 143 (G): C 174.877 174.877 175.512 -0.635 RESID 143 (G): CA 46.343 46.343 47.353 -1.010 RESID 143 (G): H 8.177 8.177 8.766 -0.589 RESID 144 (L): N 120.477 120.477 122.678 -2.201 RESID 144 (L): C 178.504 178.504 178.890 -0.386 RESID 144 (L): CA 56.270 56.270 57.634 -1.364 RESID 144 (L): CB 41.662 41.662 41.702 -0.040 RESID 144 (L): H 8.055 8.055 7.391 0.664 RESID 145 (G): N 106.847 106.847 106.041 0.806 RESID 145 (G): C 175.375 175.375 175.672 -0.297 RESID 145 (G): CA 45.582 45.582 46.820 -1.238 RESID 145 (G): H 8.066 8.066 7.554 0.512 RESID 146 (M): N 120.376 120.376 122.330 -1.954 RESID 146 (M): C 176.663 176.663 177.359 -0.696 RESID 146 (M): CA 57.030 57.030 58.844 -1.815 RESID 146 (M): CB 30.720 30.720 32.656 -1.936 RESID 146 (M): H 8.157 8.157 8.124 0.033 RESID 147 (A): N 123.038 123.038 122.052 0.986 RESID 147 (A): C 178.917 178.917 179.695 -0.778 RESID 147 (A): CA 54.201 54.201 55.313 -1.112 RESID 147 (A): CB 18.810 18.810 17.996 0.814 RESID 147 (A): H 8.336 8.336 8.100 0.236 RESID 148 (V): N 117.795 117.795 117.149 0.646 RESID 148 (V): C 176.891 176.891 178.371 -1.480 RESID 148 (V): CA 64.157 64.157 66.297 -2.140 RESID 148 (V): CB 31.529 31.529 30.961 0.568 RESID 148 (V): H 7.908 7.908 7.563 0.345 RESID 149 (T): N 116.069 116.069 116.890 -0.821 RESID 149 (T): C 176.054 176.054 176.865 -0.811 RESID 149 (T): CA 63.308 63.308 66.888 -3.580 RESID 149 (T): H 7.414 7.414 7.560 -0.146 RESID 150 (I): N 121.971 121.971 120.753 1.218 RESID 150 (I): C 177.715 177.715 177.542 0.173 RESID 150 (I): CA 64.319 64.319 65.064 -0.745 RESID 150 (I): CB 36.628 36.628 37.430 -0.802 RESID 150 (I): H 8.772 8.772 8.560 0.212 RESID 151 (A): N 122.272 122.272 121.847 0.425 RESID 151 (A): C 180.370 180.370 179.369 1.001 RESID 151 (A): CA 55.336 55.336 55.075 0.261 RESID 151 (A): CB 18.107 18.107 18.025 0.082 RESID 151 (A): H 8.163 8.163 7.510 0.653 RESID 152 (A): N 120.648 120.648 121.089 -0.441 RESID 152 (A): C 181.019 181.019 180.016 1.003 RESID 152 (A): CA 54.944 54.944 54.830 0.114 RESID 152 (A): CB 18.963 18.963 18.427 0.536 RESID 152 (A): H 7.877 7.877 7.440 0.437 RESID 153 (V): N 119.372 119.372 119.246 0.126 RESID 153 (V): C 178.197 178.197 177.743 0.454 RESID 153 (V): CA 66.289 66.289 65.259 1.030 RESID 153 (V): CB 30.770 30.770 31.174 -0.404 RESID 153 (V): H 8.118 8.118 7.653 0.465 RESID 154 (F): N 120.362 120.362 120.126 0.236 RESID 154 (F): C 177.733 177.733 177.185 0.548 RESID 154 (F): CA 61.412 61.412 61.412 0.000 RESID 154 (F): CB 38.465 38.465 38.773 -0.308 RESID 154 (F): H 8.508 8.508 8.013 0.495 RESID 155 (K): N 118.894 118.894 119.038 -0.144 RESID 155 (K): C 179.940 179.940 178.314 1.626 RESID 155 (K): CA 58.969 58.969 59.246 -0.277 RESID 155 (K): CB 31.725 31.725 32.172 -0.447 RESID 155 (K): H 8.035 8.035 7.654 0.381 RESID 156 (M): N 118.853 118.853 117.144 1.709 RESID 156 (M): C 179.245 179.245 177.961 1.284 RESID 156 (M): CA 58.518 58.518 57.517 1.001 RESID 156 (M): CB 31.912 31.912 30.566 1.346 RESID 156 (M): H 8.014 8.014 7.471 0.543 RESID 157 (G): N 108.239 108.239 106.129 2.110 RESID 157 (G): C 174.637 174.637 175.357 -0.720 RESID 157 (G): CA 47.204 47.204 46.684 0.520 RESID 157 (G): H 8.614 8.614 7.613 1.001 RESID 158 (E): N 122.902 122.902 118.856 4.046 RESID 158 (E): C 177.851 177.851 175.746 2.105 RESID 158 (E): CA 60.203 60.203 56.871 3.332 RESID 158 (E): CB 28.870 28.870 32.658 -3.788 RESID 158 (E): H 8.550 8.550 7.706 0.844 RESID 159 (K): N 117.932 117.932 117.254 0.678 RESID 159 (K): C 179.529 179.529 175.553 3.976 RESID 159 (K): CA 59.419 59.419 55.653 3.766 RESID 159 (K): CB 31.759 31.759 33.318 -1.559 RESID 159 (K): H 7.641 7.641 7.918 -0.277 RESID 160 (F): N 120.614 120.614 123.655 -3.041 RESID 160 (F): C 178.511 178.511 176.111 2.400 RESID 160 (F): CA 61.580 61.580 59.198 2.382 RESID 160 (F): CB 39.909 39.909 39.696 0.213 RESID 160 (F): H 8.026 8.026 8.057 -0.031 RESID 161 (V): N 119.870 119.870 116.706 3.164 RESID 161 (V): C 177.347 177.347 175.890 1.457 RESID 161 (V): CA 66.121 66.121 60.999 5.122 RESID 161 (V): CB 30.935 30.935 33.074 -2.139 RESID 161 (V): H 8.628 8.628 8.460 0.168 RESID 162 (K): N 116.237 116.237 123.341 -7.104 RESID 162 (K): C 179.197 179.197 176.616 2.581 RESID 162 (K): CA 60.037 60.037 58.607 1.430 RESID 162 (K): CB 31.333 31.333 32.606 -1.273 RESID 162 (K): H 7.843 7.843 8.678 -0.835 RESID 163 (A): N 119.197 119.197 118.412 0.785 RESID 163 (A): C 178.635 178.635 175.359 3.276 RESID 163 (A): CA 53.681 53.681 51.542 2.139 RESID 163 (A): CB 19.586 19.586 18.449 1.137 RESID 163 (A): H 7.630 7.630 7.677 -0.047 RESID 164 (N): N 115.956 115.956 119.143 -3.187 RESID 164 (N): C 175.556 175.556 176.617 -1.061 RESID 164 (N): CA 52.267 52.267 52.401 -0.134 RESID 164 (N): CB 39.148 39.148 38.406 0.742 RESID 164 (N): H 7.326 7.326 8.153 -0.827 RESID 165 (F): N 121.612 121.612 126.756 -5.144 RESID 165 (F): C 177.069 177.069 176.679 0.390 RESID 165 (F): CA 62.921 62.921 60.162 2.759 RESID 165 (F): CB 39.427 39.427 39.407 0.020 RESID 165 (F): H 7.408 7.408 8.909 -1.501 RESID 166 (Q): N 117.147 117.147 117.127 0.020 RESID 166 (Q): C 178.922 178.922 178.409 0.513 RESID 166 (Q): CA 59.262 59.262 57.988 1.274 RESID 166 (Q): CB 26.811 26.811 27.814 -1.004 RESID 166 (Q): H 8.605 8.605 9.091 -0.486 RESID 167 (L): N 121.946 121.946 119.508 2.438 RESID 167 (L): C 178.863 178.863 178.646 0.217 RESID 167 (L): CA 58.039 58.039 57.386 0.653 RESID 167 (L): CB 41.130 41.130 42.021 -0.891 RESID 167 (L): H 7.892 7.892 7.637 0.255 RESID 168 (I): N 118.751 118.751 115.349 3.402 RESID 168 (I): C 179.908 179.908 177.187 2.721 RESID 168 (I): CA 63.886 63.886 64.158 -0.272 RESID 168 (I): CB 36.170 36.170 37.950 -1.780 RESID 168 (I): H 8.065 8.065 7.361 0.704 RESID 169 (R): N 125.851 125.851 119.066 6.785 RESID 169 (R): C 177.579 177.579 177.958 -0.379 RESID 169 (R): CA 60.306 60.306 58.745 1.561 RESID 169 (R): CB 29.224 29.224 29.196 0.028 RESID 169 (R): H 8.995 8.995 7.536 1.459 RESID 170 (K): N 119.586 119.586 119.522 0.064 RESID 170 (K): C 178.584 178.584 178.227 0.357 RESID 170 (K): CA 60.293 60.293 59.179 1.114 RESID 170 (K): CB 32.530 32.530 31.609 0.921 RESID 170 (K): H 7.663 7.663 7.533 0.130 RESID 171 (V): N 118.348 118.348 119.004 -0.656 RESID 171 (V): C 177.478 177.478 177.567 -0.089 RESID 171 (V): CA 66.641 66.641 66.112 0.529 RESID 171 (V): CB 31.565 31.565 31.075 0.490 RESID 171 (V): H 8.515 8.515 7.609 0.906 RESID 172 (T): N 115.172 115.172 112.748 2.424 RESID 172 (T): C 176.320 176.320 176.650 -0.330 RESID 172 (T): H 8.416 8.416 7.440 0.976 RESID 173 (G): N 108.801 108.801 109.073 -0.272 RESID 173 (G): C 174.138 174.138 175.218 -1.080 RESID 173 (G): CA 47.769 47.769 46.585 1.184 RESID 173 (G): H 8.505 8.505 7.577 0.928 RESID 174 (A): N 123.573 123.573 124.354 -0.781 RESID 174 (A): C 178.782 178.782 179.046 -0.264 RESID 174 (A): CA 55.604 55.604 54.733 0.871 RESID 174 (A): CB 18.778 18.778 18.514 0.264 RESID 174 (A): H 8.038 8.038 7.447 0.591 RESID 175 (I): N 118.501 118.501 119.269 -0.768 RESID 175 (I): C 178.247 178.247 177.573 0.674 RESID 175 (I): CA 65.412 65.412 64.822 0.590 RESID 175 (I): CB 37.671 37.671 38.291 -0.620 RESID 175 (I): H 7.897 7.897 7.448 0.449 RESID 176 (V): N 120.104 120.104 119.792 0.312 RESID 176 (V): C 177.945 177.945 177.631 0.314 RESID 176 (V): CA 67.761 67.761 65.992 1.769 RESID 176 (V): CB 30.662 30.662 31.924 -1.262 RESID 176 (V): H 8.321 8.321 7.603 0.718 RESID 177 (L): N 118.561 118.561 119.423 -0.862 RESID 177 (L): C 178.563 178.563 178.257 0.306 RESID 177 (L): CA 58.094 58.094 57.994 0.100 RESID 177 (L): CB 41.061 41.061 40.257 0.804 RESID 177 (L): H 8.097 8.097 7.310 0.787 RESID 178 (L): N 120.868 120.868 120.853 0.015 RESID 178 (L): C 178.524 178.524 178.121 0.403 RESID 178 (L): CA 57.767 57.767 57.973 -0.206 RESID 178 (L): CB 40.886 40.886 40.969 -0.083 RESID 178 (L): H 8.229 8.229 7.280 0.949 RESID 179 (Y): N 119.355 119.355 119.063 0.292 RESID 179 (Y): C 180.059 180.059 177.480 2.579 RESID 179 (Y): CA 63.844 63.844 61.680 2.164 RESID 179 (Y): CB 39.508 39.508 38.417 1.091 RESID 179 (Y): H 8.759 8.759 7.446 1.313 RESID 180 (L): N 118.984 118.984 119.052 -0.068 RESID 180 (L): C 179.079 179.079 179.264 -0.185 RESID 180 (L): CA 58.879 58.879 57.704 1.175 RESID 180 (L): CB 41.899 41.899 40.914 0.985 RESID 180 (L): H 8.315 8.315 7.561 0.754 RESID 181 (A): N 121.826 121.826 121.893 -0.067 RESID 181 (A): C 180.009 180.009 179.633 0.376 RESID 181 (A): CA 55.700 55.700 54.730 0.970 RESID 181 (A): CB 17.713 17.713 18.535 -0.822 RESID 181 (A): H 8.480 8.480 8.282 0.198 RESID 182 (Y): N 118.039 118.039 118.089 -0.050 RESID 182 (Y): CA 59.038 59.038 61.759 -2.721 RESID 182 (Y): H 8.856 8.856 7.799 1.057 RESID 183 (F): N 124.769 124.769 117.733 7.036 RESID 183 (F): CA 63.566 63.566 59.988 3.578 RESID 183 (F): H 9.764 9.764 7.500 2.264 N HA C CA CB H RESID 5 (F): 2.692 ----- ----- 0.077 1.765 -0.223 RESID 6 (A): ----- ----- 0.684 1.327 0.096 1.766 RESID 7 (L): -3.827 ----- 1.259 0.475 -1.540 1.611 RESID 8 (G): 4.371 ----- 0.259 -0.724 ----- 0.247 RESID 9 (I): 2.285 ----- 0.673 0.878 -0.920 0.140 RESID 10 (L): -2.889 ----- 0.505 -0.175 0.409 0.086 RESID 11 (S): -0.788 ----- ----- 0.674 0.586 0.386 RESID 12 (V): -0.678 ----- -1.046 -1.127 -0.281 -0.007 RESID 13 (F): -4.965 ----- 0.643 -2.189 0.621 -0.912 RESID 14 (S): 1.621 ----- ----- ----- ----- 0.003 RESID 15 (P): ----- ----- 1.982 3.167 ----- ----- RESID 16 (A): -6.032 ----- 1.220 1.816 0.130 -0.982 RESID 17 (V): -8.160 ----- ----- 0.267 1.036 -1.146 RESID 18 (L): -4.435 ----- ----- 4.555 0.251 -0.221 RESID 19 (P): ----- ----- 1.349 1.613 ----- ----- RESID 20 (V): -9.561 ----- 1.054 -0.172 -1.662 -0.043 RESID 21 (V): -0.258 ----- ----- 7.963 ----- -0.425 RESID 24 (I): ----- ----- -1.863 ----- ----- ----- RESID 25 (F): -5.153 ----- -0.369 0.793 ----- -0.985 RESID 26 (A): 1.203 ----- ----- ----- 0.346 0.018 RESID 27 (G): 4.044 ----- 1.898 1.044 ----- 0.004 RESID 28 (S): 4.270 ----- 2.232 0.513 0.291 -0.233 RESID 34 (D): ----- ----- -0.744 -0.531 ----- ----- RESID 35 (A): -1.718 ----- -0.274 0.593 0.401 0.495 RESID 36 (F): -1.905 ----- -0.414 -0.267 -0.391 0.141 RESID 37 (L): -0.181 ----- 0.949 -0.488 -0.519 0.831 RESID 38 (I): 0.889 ----- -0.780 1.016 -0.142 0.720 RESID 39 (V): 1.636 ----- 1.894 0.262 -0.538 0.611 RESID 40 (A): 3.367 ----- -0.804 0.484 -1.310 1.608 RESID 41 (G): 0.297 ----- 0.482 0.275 ----- 0.254 RESID 42 (L): 7.094 ----- -0.498 0.792 0.895 1.046 RESID 46 (M): -0.434 ----- 1.765 -1.785 ----- 0.459 RESID 47 (L): -2.810 -0.104 0.210 0.416 0.365 1.050 RESID 48 (I): 0.043 ----- 1.938 3.038 1.757 0.645 RESID 49 (L): 4.598 ----- 1.534 1.893 -0.778 1.307 RESID 50 (G): 4.012 ----- 3.307 3.253 ----- 2.065 RESID 51 (Y): 7.491 ----- 2.829 4.106 2.293 0.591 RESID 52 (T): 0.492 ----- 2.734 6.254 ----- 0.292 RESID 53 (A): -0.713 ----- 4.046 4.446 -1.917 0.717 RESID 54 (S): -1.294 ----- 2.496 -3.741 ----- -0.457 RESID 55 (L): 0.940 ----- 1.752 2.336 1.530 -0.452 RESID 56 (F): -9.388 ----- 2.279 5.606 2.520 -1.042 RESID 57 (F): -5.673 ----- -0.139 1.111 2.812 0.447 RESID 58 (G): 1.502 ----- -1.187 -1.892 ----- -0.753 RESID 59 (F): 7.402 ----- -0.512 2.437 2.483 1.403 RESID 60 (F): -4.809 ----- 1.140 -0.225 -0.967 1.152 RESID 61 (R): 0.293 ----- -0.505 1.857 -0.773 -0.024 RESID 62 (V): -0.341 ----- -0.330 1.639 -0.718 0.316 RESID 63 (V): -1.183 ----- -0.300 1.894 0.232 -0.580 RESID 64 (A): -1.486 ----- -0.364 0.512 0.155 0.513 RESID 65 (M): 1.326 ----- 0.187 1.550 0.218 0.530 RESID 66 (L): ----- ----- -0.331 1.301 ----- ----- RESID 67 (F): -4.112 ----- 0.495 1.147 0.364 0.339 RESID 68 (L): -0.779 ----- 0.669 1.248 0.592 0.870 RESID 71 (F): 1.598 ----- 0.723 -0.437 ----- 0.273 RESID 72 (A): -2.036 ----- -0.481 0.434 -0.471 0.745 RESID 73 (L): -4.173 ----- 1.958 -0.063 -0.509 0.459 RESID 74 (I): 6.583 ----- 0.858 0.932 0.292 1.033 RESID 75 (L): -1.329 ----- -0.509 -0.153 0.652 0.673 RESID 76 (L): -0.483 ----- -1.622 -2.185 -0.374 -0.551 RESID 77 (S): 1.368 ----- 0.189 -1.244 0.838 -0.370 RESID 78 (D): 2.097 ----- 1.906 0.986 -1.098 0.496 RESID 79 (E): 2.782 ----- 0.615 -0.972 -0.132 0.018 RESID 80 (L): 2.189 ----- 1.493 0.690 0.236 -0.752 RESID 81 (D): -1.397 ----- 1.964 2.483 -0.802 0.199 RESID 82 (E): 8.133 ----- -0.331 1.136 -0.792 0.346 RESID 83 (K): -2.268 ----- 0.372 0.395 -0.260 0.658 RESID 84 (V): 2.830 ----- -0.070 -0.987 0.518 -0.194 RESID 85 (S): -0.986 ----- 0.435 0.616 0.677 0.545 RESID 86 (I): 0.319 ----- 1.132 1.861 0.615 0.580 RESID 87 (F): -0.217 ----- 0.983 -0.815 0.764 -1.021 RESID 88 (A): 0.403 ----- 0.641 0.595 1.179 0.824 RESID 89 (S): 0.001 ----- 0.572 0.203 0.395 0.531 RESID 90 (R): 1.337 ----- 1.411 0.132 0.403 -0.006 RESID 91 (M): 0.558 ----- -0.213 -2.466 0.685 0.409 RESID 92 (T): -4.092 ----- 0.041 -1.696 ----- 0.194 RESID 93 (S): 0.444 ----- 0.257 -0.738 -0.075 0.195 RESID 94 (G): 4.146 ----- 0.488 1.024 ----- 0.498 RESID 95 (L): 1.587 ----- 1.988 -0.380 0.685 0.349 RESID 96 (S): -3.663 ----- 1.520 2.643 ----- 0.250 RESID 97 (W): -1.017 ----- -0.026 1.219 -1.560 -0.359 RESID 98 (K): 1.953 ----- 1.371 -1.119 -2.570 -1.038 RESID 99 (I): 2.219 ----- 0.369 1.085 -1.906 -0.051 RESID 100 (Q): ----- ----- 1.216 0.958 ----- ----- RESID 101 (T): -4.807 ----- 1.323 -0.263 -0.821 -0.399 RESID 102 (L): 1.582 ----- 0.838 -0.696 -1.214 -0.248 RESID 103 (P): ----- ----- 2.203 -0.675 -0.969 ----- RESID 104 (S): 5.447 ----- 2.514 3.858 -0.105 0.655 RESID 105 (F): -2.147 ----- 2.013 4.518 1.819 0.625 RESID 106 (F): -0.092 ----- 1.186 2.952 2.582 -1.128 RESID 107 (F): -4.823 ----- 0.605 -1.284 -0.691 -0.629 RESID 108 (G): -0.648 ----- -1.324 0.132 ----- -0.619 RESID 109 (M): -1.114 ----- -1.054 2.683 0.912 -0.182 RESID 110 (L): 2.091 ----- -0.026 -0.358 0.172 0.171 RESID 111 (L): 0.100 ----- 0.595 -0.240 -0.227 0.331 RESID 112 (A): 0.088 ----- -0.036 0.914 0.161 0.870 RESID 113 (F): 0.123 ----- -1.109 0.873 0.700 0.968 RESID 114 (L): -5.662 ----- -1.003 -1.733 0.606 0.097 RESID 115 (W): -3.456 ----- 2.692 -3.148 ----- 1.467 RESID 116 (L): 1.113 ----- 0.030 1.384 -1.149 2.213 RESID 117 (P): ----- ----- -3.502 1.997 ----- ----- RESID 118 (A): -9.808 ----- -1.599 -0.148 -0.673 -0.862 RESID 119 (I): -2.188 ----- ----- -0.141 2.696 -0.681 RESID 121 (P): ----- ----- -1.149 0.329 ----- ----- RESID 122 (F): -5.984 ----- 0.429 1.069 0.185 -1.342 RESID 123 (A): -0.285 ----- -0.627 0.016 -0.419 -0.202 RESID 124 (G): -2.900 ----- -0.743 0.654 ----- 0.701 RESID 125 (I): -0.498 ----- 1.265 0.657 ----- 0.071 RESID 126 (A): 1.345 ----- 1.344 0.019 0.519 0.703 RESID 127 (I): 1.800 ----- 0.061 -0.077 0.495 1.036 RESID 128 (S): 1.006 ----- -0.682 0.676 ----- 0.257 RESID 129 (Q): -1.419 ----- -0.419 -1.344 0.250 0.365 RESID 130 (T): -1.216 ----- 0.660 -1.616 0.278 0.125 RESID 131 (L): 2.672 ----- 1.922 1.923 -1.169 0.940 RESID 132 (L): -1.025 ----- 1.094 0.999 0.311 -0.548 RESID 133 (S): -2.520 ----- -0.337 0.089 0.649 -0.333 RESID 134 (E): -3.571 ----- 1.166 0.467 0.743 -0.542 RESID 135 (N): 0.032 ----- -0.030 -1.990 1.443 0.032 RESID 136 (P): ----- ----- 0.039 0.270 -0.164 ----- RESID 137 (L): -2.428 ----- 0.154 -1.062 0.047 0.360 RESID 138 (V): -0.878 ----- 0.198 -1.470 -0.089 -1.846 RESID 139 (M): -0.260 ----- -0.422 -2.107 -0.565 0.259 RESID 140 (L): -0.895 ----- -0.619 -1.426 -0.347 -0.739 RESID 141 (S): -1.046 ----- -0.892 -1.432 0.611 -0.466 RESID 142 (Y): -1.502 ----- -0.114 -1.335 -0.318 -0.973 RESID 143 (G): -0.261 ----- -0.635 -1.010 ----- -0.589 RESID 144 (L): -2.201 ----- -0.386 -1.364 -0.040 0.664 RESID 145 (G): 0.806 ----- -0.297 -1.238 ----- 0.512 RESID 146 (M): -1.954 ----- -0.696 -1.815 -1.936 0.033 RESID 147 (A): 0.986 ----- -0.778 -1.112 0.814 0.236 RESID 148 (V): 0.646 ----- -1.480 -2.140 0.568 0.345 RESID 149 (T): -0.821 ----- -0.811 -3.580 ----- -0.146 RESID 150 (I): 1.218 ----- 0.173 -0.745 -0.802 0.212 RESID 151 (A): 0.425 ----- 1.001 0.261 0.082 0.653 RESID 152 (A): -0.441 ----- 1.003 0.114 0.536 0.437 RESID 153 (V): 0.126 ----- 0.454 1.030 -0.404 0.465 RESID 154 (F): 0.236 ----- 0.548 0.000 -0.308 0.495 RESID 155 (K): -0.144 ----- 1.626 -0.277 -0.447 0.381 RESID 156 (M): 1.709 ----- 1.284 1.001 1.346 0.543 RESID 157 (G): 2.110 ----- -0.720 0.520 ----- 1.001 RESID 158 (E): 4.046 ----- 2.105 3.332 -3.788 0.844 RESID 159 (K): 0.678 ----- 3.976 3.766 -1.559 -0.277 RESID 160 (F): -3.041 ----- 2.400 2.382 0.213 -0.031 RESID 161 (V): 3.164 ----- 1.457 5.122 -2.139 0.168 RESID 162 (K): -7.104 ----- 2.581 1.430 -1.273 -0.835 RESID 163 (A): 0.785 ----- 3.276 2.139 1.137 -0.047 RESID 164 (N): -3.187 ----- -1.061 -0.134 0.742 -0.827 RESID 165 (F): -5.144 ----- 0.390 2.759 0.020 -1.501 RESID 166 (Q): 0.020 ----- 0.513 1.274 -1.004 -0.486 RESID 167 (L): 2.438 ----- 0.217 0.653 -0.891 0.255 RESID 168 (I): 3.402 ----- 2.721 -0.272 -1.780 0.704 RESID 169 (R): 6.785 ----- -0.379 1.561 0.028 1.459 RESID 170 (K): 0.064 ----- 0.357 1.114 0.921 0.130 RESID 171 (V): -0.656 ----- -0.089 0.529 0.490 0.906 RESID 172 (T): 2.424 ----- -0.330 ----- ----- 0.976 RESID 173 (G): -0.272 ----- -1.080 1.184 ----- 0.928 RESID 174 (A): -0.781 ----- -0.264 0.871 0.264 0.591 RESID 175 (I): -0.768 ----- 0.674 0.590 -0.620 0.449 RESID 176 (V): 0.312 ----- 0.314 1.769 -1.262 0.718 RESID 177 (L): -0.862 ----- 0.306 0.100 0.804 0.787 RESID 178 (L): 0.015 ----- 0.403 -0.206 -0.083 0.949 RESID 179 (Y): 0.292 ----- 2.579 2.164 1.091 1.313 RESID 180 (L): -0.068 ----- -0.185 1.175 0.985 0.754 RESID 181 (A): -0.067 ----- 0.376 0.970 -0.822 0.198 RESID 182 (Y): -0.050 ----- ----- -2.721 ----- 1.057 RESID 183 (F): 7.036 ----- ----- 3.578 ----- 2.264 DATA CS_STAT_INFO N RMS: 3.189 ppm Count: 156 Average Difference: 0.227 +/- 3.192 ppm DATA CS_STAT_INFO HA RMS: 0.104 ppm Count: 1 Average Difference: 0.104 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.324 ppm Count: 157 Average Difference: -0.512 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 1.896 ppm Count: 163 Average Difference: -0.578 +/- 1.811 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 131 Average Difference: -0.028 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.757 ppm Count: 157 Average Difference: -0.231 +/- 0.724 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 123.934 -2.401 RESID 4 (A): C 177.632 177.632 178.492 -0.860 RESID 4 (A): CA 55.117 55.117 55.529 -0.412 RESID 4 (A): CB 18.448 18.448 18.489 -0.041 RESID 4 (A): H 7.977 7.977 7.683 0.294 RESID 5 (F): N 119.988 119.988 116.251 3.737 RESID 5 (F): CA 60.759 60.759 59.645 1.114 RESID 5 (F): CB 39.221 39.221 37.502 1.718 RESID 5 (F): H 8.210 8.210 8.258 -0.048 RESID 6 (A): C 179.794 179.794 179.299 0.495 RESID 6 (A): CA 55.619 55.619 54.462 1.157 RESID 6 (A): CB 17.911 17.911 17.327 0.584 RESID 6 (A): H 8.417 8.417 6.444 1.973 RESID 7 (L): N 115.852 115.852 117.168 -1.316 RESID 7 (L): C 180.196 180.196 179.125 1.071 RESID 7 (L): CA 57.528 57.528 57.095 0.433 RESID 7 (L): CB 40.060 40.060 41.191 -1.131 RESID 7 (L): H 8.741 8.741 7.176 1.565 RESID 8 (G): N 110.199 110.199 107.171 3.028 RESID 8 (G): C 176.430 176.430 176.471 -0.041 RESID 8 (G): CA 46.960 46.960 47.273 -0.313 RESID 8 (G): H 8.179 8.179 7.728 0.451 RESID 9 (I): N 122.346 122.346 120.091 2.255 RESID 9 (I): C 178.143 178.143 177.488 0.655 RESID 9 (I): CA 65.048 65.048 64.324 0.724 RESID 9 (I): CB 36.841 36.841 37.359 -0.518 RESID 9 (I): H 7.788 7.788 7.445 0.343 RESID 10 (L): N 117.560 117.560 119.520 -1.960 RESID 10 (L): C 179.501 179.501 178.969 0.532 RESID 10 (L): CA 58.068 58.068 58.057 0.011 RESID 10 (L): CB 40.776 40.776 41.114 -0.338 RESID 10 (L): H 8.044 8.044 7.697 0.347 RESID 11 (S): N 113.830 113.830 114.652 -0.822 RESID 11 (S): CA 61.769 61.769 61.526 0.243 RESID 11 (S): CB 63.395 63.395 62.815 0.580 RESID 11 (S): H 8.140 8.140 7.634 0.506 RESID 12 (V): N 121.343 121.343 122.573 -1.230 RESID 12 (V): C 176.753 176.753 178.421 -1.668 RESID 12 (V): CA 64.583 64.583 64.967 -0.384 RESID 12 (V): CB 31.067 31.067 31.089 -0.022 RESID 12 (V): H 7.587 7.587 6.820 0.767 RESID 13 (F): N 115.225 115.225 119.973 -4.748 RESID 13 (F): C 177.349 177.349 175.477 1.872 RESID 13 (F): CA 58.730 58.730 60.797 -2.067 RESID 13 (F): CB 39.785 39.785 39.075 0.710 RESID 13 (F): H 7.474 7.474 7.642 -0.168 RESID 14 (S): N 116.075 116.075 114.409 1.666 RESID 14 (S): H 7.955 7.955 8.151 -0.196 RESID 15 (P): C 177.590 177.590 175.699 1.891 RESID 15 (P): CA 65.464 65.464 62.070 3.394 RESID 16 (A): N 116.288 116.288 121.205 -4.917 RESID 16 (A): C 177.563 177.563 176.801 0.762 RESID 16 (A): CA 53.010 53.010 51.485 1.525 RESID 16 (A): CB 19.975 19.975 19.775 0.200 RESID 16 (A): H 7.455 7.455 7.941 -0.486 RESID 17 (V): N 112.072 112.072 118.916 -6.844 RESID 17 (V): CA 63.117 63.117 63.085 0.032 RESID 17 (V): CB 33.209 33.209 32.393 0.816 RESID 17 (V): H 7.525 7.525 8.361 -0.836 RESID 18 (L): N 121.205 121.205 120.472 0.733 RESID 18 (L): CA 58.971 58.971 57.489 1.482 RESID 18 (L): CB 41.161 41.161 40.416 0.745 RESID 18 (L): H 8.191 8.191 8.302 -0.111 RESID 19 (P): C 177.697 177.697 176.918 0.779 RESID 19 (P): CA 65.181 65.181 64.096 1.085 RESID 20 (V): N 111.723 111.723 108.916 2.807 RESID 20 (V): C 177.137 177.137 174.462 2.675 RESID 20 (V): CA 62.494 62.494 63.033 -0.539 RESID 20 (V): CB 31.677 31.677 29.796 1.881 RESID 20 (V): H 7.571 7.571 8.128 -0.557 RESID 21 (V): N 121.705 121.705 118.065 3.640 RESID 21 (V): CA 68.305 68.305 64.310 3.995 RESID 21 (V): H 7.732 7.732 7.940 -0.208 RESID 24 (I): C 174.359 174.359 175.340 -0.981 RESID 25 (F): N 120.132 120.132 118.088 2.044 RESID 25 (F): C 175.945 175.945 174.110 1.835 RESID 25 (F): CA 60.544 60.544 58.730 1.814 RESID 25 (F): H 8.082 8.082 8.082 0.000 RESID 26 (A): N 121.341 121.341 119.536 1.805 RESID 26 (A): CB 19.784 19.784 20.725 -0.941 RESID 26 (A): H 7.539 7.539 7.332 0.207 RESID 27 (G): N 107.530 107.530 104.052 3.478 RESID 27 (G): C 174.252 174.252 172.308 1.944 RESID 27 (G): CA 45.474 45.474 45.054 0.420 RESID 27 (G): H 7.997 7.997 8.357 -0.360 RESID 28 (S): N 116.299 116.299 116.932 -0.633 RESID 28 (S): C 175.759 175.759 172.979 2.780 RESID 28 (S): CA 58.526 58.526 58.113 0.413 RESID 28 (S): CB 64.373 64.373 64.274 0.099 RESID 28 (S): H 8.115 8.115 8.594 -0.479 RESID 34 (D): C 177.621 177.621 178.184 -0.563 RESID 34 (D): CA 57.082 57.082 57.309 -0.227 RESID 35 (A): N 120.662 120.662 121.518 -0.856 RESID 35 (A): C 179.168 179.168 179.437 -0.269 RESID 35 (A): CA 55.459 55.459 54.585 0.874 RESID 35 (A): CB 18.819 18.819 18.178 0.641 RESID 35 (A): H 8.090 8.090 7.380 0.710 RESID 36 (F): N 117.638 117.638 117.486 0.152 RESID 36 (F): C 177.057 177.057 177.564 -0.507 RESID 36 (F): CA 61.472 61.472 61.902 -0.430 RESID 36 (F): CB 38.860 38.860 38.928 -0.069 RESID 36 (F): H 8.227 8.227 7.460 0.767 RESID 37 (L): N 119.312 119.312 119.293 0.019 RESID 37 (L): C 179.798 179.798 179.259 0.539 RESID 37 (L): CA 58.181 58.181 58.333 -0.152 RESID 37 (L): CB 40.835 40.835 40.946 -0.111 RESID 37 (L): H 8.588 8.588 7.503 1.085 RESID 38 (I): N 119.057 119.057 118.322 0.735 RESID 38 (I): C 177.597 177.597 178.124 -0.527 RESID 38 (I): CA 64.827 64.827 65.035 -0.208 RESID 38 (I): CB 36.321 36.321 37.384 -1.063 RESID 38 (I): H 7.932 7.932 7.180 0.752 RESID 39 (V): N 118.758 118.758 116.732 2.026 RESID 39 (V): C 179.533 179.533 177.606 1.927 RESID 39 (V): CA 66.687 66.687 65.688 0.999 RESID 39 (V): CB 30.598 30.598 31.146 -0.548 RESID 39 (V): H 7.922 7.922 7.230 0.692 RESID 40 (A): N 125.385 125.385 122.272 3.113 RESID 40 (A): C 179.200 179.200 179.750 -0.550 RESID 40 (A): CA 55.283 55.283 54.897 0.386 RESID 40 (A): CB 17.197 17.197 18.616 -1.419 RESID 40 (A): H 9.091 9.091 7.641 1.450 RESID 41 (G): N 106.978 106.978 107.066 -0.088 RESID 41 (G): C 176.171 176.171 175.916 0.255 RESID 41 (G): CA 47.322 47.322 46.973 0.349 RESID 41 (G): H 8.565 8.565 8.151 0.414 RESID 42 (L): N 126.914 126.914 120.609 6.305 RESID 42 (L): C 178.119 178.119 178.457 -0.338 RESID 42 (L): CA 58.523 58.523 58.017 0.506 RESID 42 (L): CB 42.125 42.125 41.625 0.500 RESID 42 (L): H 8.573 8.573 7.557 1.016 RESID 46 (M): N 121.710 121.710 122.440 -0.730 RESID 46 (M): C 179.540 179.540 177.881 1.659 RESID 46 (M): CA 55.968 55.968 58.106 -2.138 RESID 46 (M): H 8.589 8.589 8.165 0.424 RESID 47 (L): N 117.448 117.448 119.013 -1.565 RESID 47 (L): HA 3.992 3.992 4.072 -0.080 RESID 47 (L): C 179.082 179.082 179.051 0.031 RESID 47 (L): CA 58.157 58.157 57.603 0.554 RESID 47 (L): CB 41.858 41.858 41.711 0.147 RESID 47 (L): H 8.769 8.769 7.800 0.969 RESID 48 (I): N 117.500 117.500 117.066 0.434 RESID 48 (I): C 180.298 180.298 177.923 2.375 RESID 48 (I): CA 65.627 65.627 63.271 2.356 RESID 48 (I): CB 37.839 37.839 36.994 0.845 RESID 48 (I): H 8.093 8.093 7.673 0.420 RESID 49 (L): N 123.708 123.708 120.911 2.797 RESID 49 (L): C 179.721 179.721 179.345 0.376 RESID 49 (L): CA 58.788 58.788 57.602 1.186 RESID 49 (L): CB 40.761 40.761 41.035 -0.274 RESID 49 (L): H 8.833 8.833 7.778 1.055 RESID 50 (G): N 109.284 109.284 105.112 4.172 RESID 50 (G): C 176.937 176.937 173.624 3.313 RESID 50 (G): CA 47.821 47.821 45.767 2.054 RESID 50 (G): H 9.658 9.658 7.892 1.766 RESID 51 (Y): N 125.640 125.640 120.299 5.341 RESID 51 (Y): C 177.102 177.102 174.712 2.390 RESID 51 (Y): CA 61.948 61.948 57.291 4.657 RESID 51 (Y): CB 38.871 38.871 38.665 0.206 RESID 51 (Y): H 8.795 8.795 7.654 1.141 RESID 52 (T): N 116.273 116.273 116.611 -0.338 RESID 52 (T): C 176.969 176.969 174.230 2.739 RESID 52 (T): CA 67.972 67.972 65.470 2.502 RESID 52 (T): H 8.456 8.456 8.121 0.335 RESID 53 (A): N 122.122 122.122 122.417 -0.295 RESID 53 (A): C 179.907 179.907 176.027 3.880 RESID 53 (A): CA 55.722 55.722 52.185 3.537 RESID 53 (A): CB 18.786 18.786 18.840 -0.054 RESID 53 (A): H 9.058 9.058 8.169 0.889 RESID 54 (S): N 115.434 115.434 117.223 -1.789 RESID 54 (S): C 176.433 176.433 175.249 1.184 RESID 54 (S): CA 55.828 55.828 59.351 -3.523 RESID 54 (S): H 8.040 8.040 8.411 -0.371 RESID 55 (L): N 123.045 123.045 124.581 -1.536 RESID 55 (L): C 178.789 178.789 174.719 4.070 RESID 55 (L): CA 57.633 57.633 55.772 1.861 RESID 55 (L): CB 41.293 41.293 40.879 0.414 RESID 55 (L): H 8.255 8.255 8.668 -0.413 RESID 56 (F): N 114.426 114.426 118.665 -4.239 RESID 56 (F): C 177.507 177.507 175.117 2.390 RESID 56 (F): CA 61.068 61.068 57.218 3.849 RESID 56 (F): CB 40.107 40.107 39.627 0.480 RESID 56 (F): H 7.590 7.590 7.366 0.224 RESID 57 (F): N 114.701 114.701 115.813 -1.112 RESID 57 (F): C 176.203 176.203 176.960 -0.757 RESID 57 (F): CA 58.503 58.503 57.808 0.695 RESID 57 (F): CB 41.114 41.114 36.738 4.376 RESID 57 (F): H 8.514 8.514 7.644 0.871 RESID 58 (G): N 111.041 111.041 107.985 3.056 RESID 58 (G): C 174.240 174.240 176.088 -1.848 RESID 58 (G): CA 44.827 44.827 47.056 -2.229 RESID 58 (G): H 7.998 7.998 8.784 -0.786 RESID 59 (F): N 127.950 127.950 121.294 6.656 RESID 59 (F): C 176.612 176.612 176.962 -0.350 RESID 59 (F): CA 61.598 61.598 59.434 2.164 RESID 59 (F): CB 40.870 40.870 38.746 2.124 RESID 59 (F): H 9.105 9.105 7.715 1.390 RESID 60 (F): N 114.868 114.868 119.567 -4.699 RESID 60 (F): C 177.989 177.989 177.302 0.687 RESID 60 (F): CA 61.517 61.517 61.380 0.137 RESID 60 (F): CB 38.248 38.248 39.244 -0.996 RESID 60 (F): H 8.796 8.796 8.403 0.393 RESID 61 (R): N 118.812 118.812 117.866 0.946 RESID 61 (R): C 177.813 177.813 178.441 -0.628 RESID 61 (R): CA 60.497 60.497 59.383 1.114 RESID 61 (R): CB 28.915 28.915 30.160 -1.245 RESID 61 (R): H 7.600 7.600 7.924 -0.324 RESID 62 (V): N 119.157 119.157 115.892 3.265 RESID 62 (V): C 177.670 177.670 177.793 -0.123 RESID 62 (V): CA 66.749 66.749 65.129 1.620 RESID 62 (V): CB 30.306 30.306 31.177 -0.871 RESID 62 (V): H 7.679 7.679 7.390 0.289 RESID 63 (V): N 117.999 117.999 119.426 -1.427 RESID 63 (V): C 177.639 177.639 178.333 -0.694 RESID 63 (V): CA 66.836 66.836 65.840 0.996 RESID 63 (V): CB 30.496 30.496 30.739 -0.243 RESID 63 (V): H 7.429 7.429 7.450 -0.021 RESID 64 (A): N 120.451 120.451 122.061 -1.610 RESID 64 (A): C 179.134 179.134 179.134 0.000 RESID 64 (A): CA 55.618 55.618 54.985 0.633 RESID 64 (A): CB 17.950 17.950 17.775 0.175 RESID 64 (A): H 8.169 8.169 7.553 0.616 RESID 65 (M): N 116.532 116.532 116.495 0.037 RESID 65 (M): C 177.961 177.961 178.090 -0.129 RESID 65 (M): CA 58.161 58.161 58.340 -0.179 RESID 65 (M): CB 31.208 31.208 32.206 -0.998 RESID 65 (M): H 7.857 7.857 7.531 0.326 RESID 66 (L): C 179.022 179.022 178.670 0.352 RESID 66 (L): CA 58.412 58.412 58.102 0.310 RESID 67 (F): N 116.877 116.877 118.258 -1.381 RESID 67 (F): C 177.908 177.908 177.815 0.093 RESID 67 (F): CA 62.402 62.402 60.886 1.516 RESID 67 (F): CB 39.203 39.203 38.920 0.283 RESID 67 (F): H 7.923 7.923 7.688 0.235 RESID 68 (L): N 118.860 118.860 120.409 -1.549 RESID 68 (L): C 179.032 179.032 177.733 1.299 RESID 68 (L): CA 58.397 58.397 57.497 0.900 RESID 68 (L): CB 40.803 40.803 41.424 -0.621 RESID 68 (L): H 8.167 8.167 7.457 0.710 RESID 71 (F): N 120.700 120.700 117.385 3.315 RESID 71 (F): C 177.670 177.670 177.886 -0.216 RESID 71 (F): CA 60.528 60.528 60.760 -0.232 RESID 71 (F): H 7.847 7.847 6.989 0.858 RESID 72 (A): N 120.506 120.506 123.058 -2.552 RESID 72 (A): C 178.944 178.944 179.160 -0.216 RESID 72 (A): CA 55.461 55.461 54.853 0.608 RESID 72 (A): CB 17.829 17.829 17.711 0.118 RESID 72 (A): H 8.533 8.533 7.382 1.151 RESID 73 (L): N 115.071 115.071 118.154 -3.083 RESID 73 (L): C 180.831 180.831 178.968 1.863 RESID 73 (L): CA 58.091 58.091 57.570 0.521 RESID 73 (L): CB 41.082 41.082 41.394 -0.312 RESID 73 (L): H 8.458 8.458 7.566 0.892 RESID 74 (I): N 121.365 121.365 117.983 3.382 RESID 74 (I): C 178.287 178.287 177.988 0.299 RESID 74 (I): CA 65.335 65.335 64.800 0.535 RESID 74 (I): CB 37.453 37.453 37.467 -0.014 RESID 74 (I): H 8.220 8.220 7.439 0.781 RESID 75 (L): N 119.200 119.200 120.365 -1.165 RESID 75 (L): C 177.548 177.548 177.719 -0.171 RESID 75 (L): CA 56.938 56.938 57.434 -0.496 RESID 75 (L): CB 41.541 41.541 41.723 -0.182 RESID 75 (L): H 7.866 7.866 7.439 0.427 RESID 76 (L): N 116.338 116.338 115.895 0.443 RESID 76 (L): C 176.889 176.889 178.739 -1.850 RESID 76 (L): CA 54.807 54.807 57.536 -2.729 RESID 76 (L): CB 41.830 41.830 41.825 0.005 RESID 76 (L): H 7.432 7.432 7.693 -0.261 RESID 77 (S): N 114.630 114.630 112.011 2.619 RESID 77 (S): C 174.752 174.752 175.044 -0.292 RESID 77 (S): CA 58.967 58.967 60.911 -1.944 RESID 77 (S): CB 64.686 64.686 63.522 1.165 RESID 77 (S): H 7.423 7.423 7.812 -0.389 RESID 78 (D): N 123.054 123.054 120.070 2.984 RESID 78 (D): C 176.716 176.716 176.251 0.465 RESID 78 (D): CA 54.848 54.848 56.416 -1.568 RESID 78 (D): CB 40.423 40.423 40.880 -0.457 RESID 78 (D): H 8.294 8.294 7.577 0.717 RESID 79 (E): N 119.104 119.104 120.582 -1.478 RESID 79 (E): C 176.391 176.391 175.681 0.710 RESID 79 (E): CA 56.258 56.258 55.961 0.297 RESID 79 (E): CB 29.656 29.656 29.725 -0.069 RESID 79 (E): H 8.384 8.384 8.519 -0.135 RESID 80 (L): N 121.254 121.254 120.165 1.089 RESID 80 (L): C 177.164 177.164 174.833 2.331 RESID 80 (L): CA 54.670 54.670 55.677 -1.007 RESID 80 (L): CB 42.633 42.633 40.403 2.230 RESID 80 (L): H 7.637 7.637 8.334 -0.697 RESID 81 (D): N 123.410 123.410 123.790 -0.380 RESID 81 (D): C 177.552 177.552 175.048 2.504 RESID 81 (D): CA 55.110 55.110 52.909 2.201 RESID 81 (D): CB 42.693 42.693 43.248 -0.555 RESID 81 (D): H 8.403 8.403 8.297 0.106 RESID 82 (E): N 125.047 125.047 119.042 6.005 RESID 82 (E): C 178.198 178.198 176.690 1.508 RESID 82 (E): CA 59.221 59.221 55.835 3.386 RESID 82 (E): CB 29.176 29.176 30.809 -1.633 RESID 82 (E): H 8.744 8.744 8.343 0.401 RESID 83 (K): N 118.476 118.476 120.910 -2.434 RESID 83 (K): C 179.356 179.356 176.940 2.416 RESID 83 (K): CA 59.170 59.170 58.278 0.892 RESID 83 (K): CB 31.509 31.509 31.202 0.307 RESID 83 (K): H 8.607 8.607 8.796 -0.189 RESID 84 (V): N 118.407 118.407 115.004 3.403 RESID 84 (V): C 177.653 177.653 177.244 0.409 RESID 84 (V): CA 65.416 65.416 66.524 -1.108 RESID 84 (V): CB 31.313 31.313 31.137 0.176 RESID 84 (V): H 7.870 7.870 7.394 0.476 RESID 85 (S): N 116.146 116.146 116.315 -0.169 RESID 85 (S): C 177.496 177.496 176.704 0.792 RESID 85 (S): CA 61.764 61.764 61.699 0.065 RESID 85 (S): CB 63.654 63.654 63.115 0.539 RESID 85 (S): H 8.083 8.083 8.524 -0.441 RESID 86 (I): N 122.570 122.570 117.643 4.927 RESID 86 (I): C 178.698 178.698 177.200 1.498 RESID 86 (I): CA 64.526 64.526 63.838 0.688 RESID 86 (I): CB 37.393 37.393 37.267 0.127 RESID 86 (I): H 8.102 8.102 7.807 0.295 RESID 87 (F): N 121.340 121.340 121.605 -0.265 RESID 87 (F): C 177.671 177.671 177.341 0.330 RESID 87 (F): CA 61.098 61.098 61.251 -0.153 RESID 87 (F): CB 39.151 39.151 38.853 0.298 RESID 87 (F): H 7.719 7.719 8.011 -0.292 RESID 88 (A): N 120.921 120.921 121.356 -0.435 RESID 88 (A): C 180.030 180.030 179.738 0.292 RESID 88 (A): CA 55.147 55.147 54.940 0.207 RESID 88 (A): CB 19.053 19.053 17.937 1.116 RESID 88 (A): H 8.679 8.679 8.020 0.659 RESID 89 (S): N 114.285 114.285 115.017 -0.732 RESID 89 (S): C 177.040 177.040 176.416 0.624 RESID 89 (S): CA 61.314 61.314 61.164 0.149 RESID 89 (S): CB 63.371 63.371 62.805 0.566 RESID 89 (S): H 8.242 8.242 7.597 0.645 RESID 90 (R): N 121.829 121.829 120.592 1.237 RESID 90 (R): C 179.247 179.247 177.786 1.461 RESID 90 (R): CA 58.444 58.444 58.030 0.414 RESID 90 (R): CB 29.532 29.532 28.410 1.121 RESID 90 (R): H 7.907 7.907 7.306 0.601 RESID 91 (M): N 117.124 117.124 117.995 -0.871 RESID 91 (M): C 177.504 177.504 177.572 -0.068 RESID 91 (M): CA 57.152 57.152 60.224 -3.072 RESID 91 (M): CB 32.510 32.510 32.401 0.109 RESID 91 (M): H 7.930 7.930 8.065 -0.135 RESID 92 (T): N 108.478 108.478 111.090 -2.612 RESID 92 (T): C 176.367 176.367 176.238 0.129 RESID 92 (T): CA 63.564 63.564 64.951 -1.387 RESID 92 (T): H 7.847 7.847 7.674 0.173 RESID 93 (S): N 117.950 117.950 118.052 -0.102 RESID 93 (S): C 176.552 176.552 176.494 0.058 RESID 93 (S): CA 60.821 60.821 61.440 -0.619 RESID 93 (S): CB 63.311 63.311 63.203 0.108 RESID 93 (S): H 7.732 7.732 7.659 0.073 RESID 94 (G): N 111.265 111.265 108.229 3.036 RESID 94 (G): C 175.198 175.198 174.311 0.887 RESID 94 (G): CA 46.021 46.021 45.489 0.532 RESID 94 (G): H 8.419 8.419 7.963 0.456 RESID 95 (L): N 121.019 121.019 117.811 3.208 RESID 95 (L): C 177.810 177.810 175.652 2.158 RESID 95 (L): CA 56.012 56.012 56.168 -0.156 RESID 95 (L): CB 42.122 42.122 42.461 -0.339 RESID 95 (L): H 7.849 7.849 7.269 0.580 RESID 96 (S): N 115.465 115.465 115.417 0.048 RESID 96 (S): C 175.543 175.543 174.231 1.312 RESID 96 (S): CA 60.151 60.151 58.246 1.905 RESID 96 (S): H 8.349 8.349 8.209 0.140 RESID 97 (W): N 121.711 121.711 123.374 -1.663 RESID 97 (W): C 176.973 176.973 176.151 0.822 RESID 97 (W): CA 58.250 58.250 57.258 0.992 RESID 97 (W): CB 28.899 28.899 29.705 -0.806 RESID 97 (W): H 7.723 7.723 8.377 -0.654 RESID 98 (K): N 119.868 119.868 122.516 -2.648 RESID 98 (K): C 178.021 178.021 176.914 1.107 RESID 98 (K): CA 56.340 56.340 56.024 0.316 RESID 98 (K): CB 31.933 31.933 34.234 -2.301 RESID 98 (K): H 7.855 7.855 8.469 -0.614 RESID 99 (I): N 120.044 120.044 120.149 -0.105 RESID 99 (I): C 176.769 176.769 177.640 -0.871 RESID 99 (I): CA 62.758 62.758 63.426 -0.668 RESID 99 (I): CB 37.809 37.809 36.117 1.692 RESID 99 (I): H 8.069 8.069 8.123 -0.054 RESID 100 (Q): C 176.315 176.315 175.995 0.320 RESID 100 (Q): CA 57.486 57.486 56.099 1.387 RESID 101 (T): N 109.873 109.873 113.585 -3.712 RESID 101 (T): C 174.664 174.664 173.106 1.558 RESID 101 (T): CA 61.709 61.709 63.016 -1.307 RESID 101 (T): CB 69.290 69.290 69.319 -0.029 RESID 101 (T): H 7.508 7.508 7.892 -0.384 RESID 102 (L): N 124.434 124.434 125.694 -1.260 RESID 102 (L): C 174.681 174.681 175.366 -0.685 RESID 102 (L): CA 53.063 53.063 52.733 0.329 RESID 102 (L): CB 41.139 41.139 41.843 -0.704 RESID 102 (L): H 7.569 7.569 8.198 -0.629 RESID 103 (P): C 178.076 178.076 175.809 2.267 RESID 103 (P): CA 62.570 62.570 64.224 -1.653 RESID 103 (P): CB 31.534 31.534 32.368 -0.834 RESID 104 (S): N 119.929 119.929 118.092 1.837 RESID 104 (S): C 176.432 176.432 174.231 2.201 RESID 104 (S): CA 61.976 61.976 58.128 3.848 RESID 104 (S): CB 63.611 63.611 63.809 -0.198 RESID 104 (S): H 8.784 8.784 8.075 0.709 RESID 105 (F): N 119.519 119.519 125.202 -5.683 RESID 105 (F): C 176.852 176.852 175.348 1.504 RESID 105 (F): CA 60.162 60.162 56.459 3.703 RESID 105 (F): CB 38.455 38.455 37.255 1.200 RESID 105 (F): H 8.620 8.620 8.738 -0.118 RESID 106 (F): N 118.809 118.809 120.559 -1.750 RESID 106 (F): C 176.741 176.741 176.523 0.218 RESID 106 (F): CA 61.421 61.421 61.328 0.093 RESID 106 (F): CB 38.788 38.788 37.071 1.717 RESID 106 (F): H 7.519 7.519 8.479 -0.960 RESID 107 (F): N 117.382 117.382 118.323 -0.941 RESID 107 (F): C 177.771 177.771 176.372 1.399 RESID 107 (F): CA 61.099 61.099 61.315 -0.216 RESID 107 (F): CB 38.677 38.677 37.799 0.878 RESID 107 (F): H 7.903 7.903 8.892 -0.989 RESID 108 (G): N 105.340 105.340 106.435 -1.095 RESID 108 (G): C 174.574 174.574 175.702 -1.128 RESID 108 (G): CA 47.508 47.508 47.099 0.409 RESID 108 (G): H 8.351 8.351 8.857 -0.506 RESID 109 (M): N 119.831 119.831 120.655 -0.824 RESID 109 (M): C 177.522 177.522 177.064 0.458 RESID 109 (M): CA 58.658 58.658 58.109 0.549 RESID 109 (M): CB 32.106 32.106 31.957 0.149 RESID 109 (M): H 7.919 7.919 7.973 -0.054 RESID 110 (L): N 119.908 119.908 118.114 1.794 RESID 110 (L): C 178.170 178.170 178.958 -0.788 RESID 110 (L): CA 57.941 57.941 57.828 0.114 RESID 110 (L): CB 41.055 41.055 40.767 0.288 RESID 110 (L): H 7.744 7.744 8.064 -0.320 RESID 111 (L): N 116.594 116.594 117.326 -0.732 RESID 111 (L): C 178.960 178.960 179.184 -0.224 RESID 111 (L): CA 57.366 57.366 57.887 -0.521 RESID 111 (L): CB 40.259 40.259 41.154 -0.895 RESID 111 (L): H 7.732 7.732 7.306 0.426 RESID 112 (A): N 121.020 121.020 121.294 -0.274 RESID 112 (A): C 178.700 178.700 179.606 -0.906 RESID 112 (A): CA 55.432 55.432 54.910 0.521 RESID 112 (A): CB 18.214 18.214 18.497 -0.283 RESID 112 (A): H 8.121 8.121 7.522 0.599 RESID 113 (F): N 118.369 118.369 116.769 1.600 RESID 113 (F): C 176.091 176.091 177.925 -1.834 RESID 113 (F): CA 61.388 61.388 58.773 2.615 RESID 113 (F): CB 39.688 39.688 37.703 1.985 RESID 113 (F): H 8.237 8.237 7.353 0.884 RESID 114 (L): N 114.214 114.214 119.873 -5.659 RESID 114 (L): C 177.038 177.038 178.199 -1.161 RESID 114 (L): CA 56.358 56.358 58.694 -2.336 RESID 114 (L): CB 42.716 42.716 42.107 0.609 RESID 114 (L): H 7.576 7.576 7.642 -0.066 RESID 115 (W): N 112.667 112.667 116.782 -4.115 RESID 115 (W): C 180.163 180.163 177.203 2.960 RESID 115 (W): CA 55.930 55.930 58.827 -2.897 RESID 115 (W): H 8.542 8.542 7.370 1.172 RESID 116 (L): N 122.144 122.144 119.960 2.184 RESID 116 (L): C 175.953 175.953 176.990 -1.037 RESID 116 (L): CA 59.924 59.924 58.197 1.727 RESID 116 (L): CB 39.097 39.097 39.153 -0.056 RESID 116 (L): H 8.996 8.996 6.977 2.019 RESID 117 (P): C 174.220 174.220 177.302 -3.082 RESID 117 (P): CA 66.300 66.300 64.097 2.203 RESID 118 (A): N 110.603 110.603 120.924 -10.321 RESID 118 (A): C 177.162 177.162 178.584 -1.422 RESID 118 (A): CA 52.670 52.670 53.578 -0.908 RESID 118 (A): CB 18.853 18.853 19.564 -0.712 RESID 118 (A): H 6.633 6.633 7.502 -0.869 RESID 119 (I): N 113.492 113.492 115.531 -2.039 RESID 119 (I): CA 63.703 63.703 63.801 -0.098 RESID 119 (I): CB 39.605 39.605 37.310 2.295 RESID 119 (I): H 7.693 7.693 8.441 -0.748 RESID 121 (P): C 178.089 178.089 178.784 -0.695 RESID 121 (P): CA 66.004 66.004 65.911 0.093 RESID 122 (F): N 113.797 113.797 119.234 -5.437 RESID 122 (F): C 177.713 177.713 176.553 1.160 RESID 122 (F): CA 61.566 61.566 60.466 1.100 RESID 122 (F): CB 38.983 38.983 38.761 0.222 RESID 122 (F): H 6.846 6.846 7.951 -1.105 RESID 123 (A): N 121.512 121.512 121.258 0.254 RESID 123 (A): C 179.318 179.318 179.678 -0.360 RESID 123 (A): CA 54.975 54.975 55.217 -0.242 RESID 123 (A): CB 17.881 17.881 17.992 -0.111 RESID 123 (A): H 8.411 8.411 8.828 -0.417 RESID 124 (G): N 104.093 104.093 107.172 -3.079 RESID 124 (G): C 175.410 175.410 176.068 -0.658 RESID 124 (G): CA 47.370 47.370 46.830 0.541 RESID 124 (G): H 8.455 8.455 7.910 0.545 RESID 125 (I): N 121.895 121.895 122.944 -1.049 RESID 125 (I): C 178.329 178.329 177.141 1.188 RESID 125 (I): CA 64.412 64.412 63.389 1.023 RESID 125 (I): H 7.954 7.954 7.514 0.440 RESID 126 (A): N 122.768 122.768 123.059 -0.291 RESID 126 (A): C 180.341 180.341 179.604 0.737 RESID 126 (A): CA 55.266 55.266 55.187 0.079 RESID 126 (A): CB 18.226 18.226 17.951 0.275 RESID 126 (A): H 8.142 8.142 7.448 0.694 RESID 127 (I): N 116.752 116.752 118.778 -2.026 RESID 127 (I): C 177.993 177.993 177.577 0.416 RESID 127 (I): CA 63.877 63.877 62.833 1.044 RESID 127 (I): CB 37.657 37.657 37.076 0.581 RESID 127 (I): H 8.335 8.335 7.563 0.772 RESID 128 (S): N 116.351 116.351 114.999 1.352 RESID 128 (S): C 175.796 175.796 176.805 -1.009 RESID 128 (S): CA 61.818 61.818 61.955 -0.137 RESID 128 (S): H 7.939 7.939 7.573 0.366 RESID 129 (Q): N 118.082 118.082 120.949 -2.867 RESID 129 (Q): C 177.419 177.419 177.692 -0.273 RESID 129 (Q): CA 57.106 57.106 58.642 -1.536 RESID 129 (Q): CB 28.631 28.631 28.265 0.366 RESID 129 (Q): H 7.943 7.943 7.608 0.335 RESID 130 (T): N 113.484 113.484 114.840 -1.356 RESID 130 (T): C 175.627 175.627 175.803 -0.176 RESID 130 (T): CA 63.758 63.758 64.711 -0.953 RESID 130 (T): CB 69.182 69.182 69.041 0.141 RESID 130 (T): H 7.686 7.686 7.617 0.069 RESID 131 (L): N 121.347 121.347 120.601 0.746 RESID 131 (L): C 177.522 177.522 176.840 0.682 RESID 131 (L): CA 56.307 56.307 56.278 0.029 RESID 131 (L): CB 41.711 41.711 42.285 -0.574 RESID 131 (L): H 8.071 8.071 7.364 0.707 RESID 132 (L): N 118.162 118.162 117.410 0.752 RESID 132 (L): C 177.461 177.461 176.817 0.644 RESID 132 (L): CA 55.264 55.264 54.259 1.005 RESID 132 (L): CB 41.613 41.613 41.870 -0.257 RESID 132 (L): H 7.810 7.810 7.727 0.083 RESID 133 (S): N 114.244 114.244 115.054 -0.810 RESID 133 (S): C 174.363 174.363 173.849 0.514 RESID 133 (S): CA 59.019 59.019 59.266 -0.247 RESID 133 (S): CB 64.634 64.634 63.629 1.005 RESID 133 (S): H 7.829 7.829 8.108 -0.279 RESID 134 (E): N 120.151 120.151 119.841 0.310 RESID 134 (E): C 175.935 175.935 175.502 0.433 RESID 134 (E): CA 56.301 56.301 56.322 -0.021 RESID 134 (E): CB 30.129 30.129 30.665 -0.536 RESID 134 (E): H 8.054 8.054 8.386 -0.332 RESID 135 (N): N 118.890 118.890 121.027 -2.137 RESID 135 (N): C 174.272 174.272 173.809 0.463 RESID 135 (N): CA 51.390 51.390 51.898 -0.508 RESID 135 (N): CB 39.129 39.129 38.433 0.696 RESID 135 (N): H 8.305 8.305 8.420 -0.115 RESID 136 (P): C 177.960 177.960 178.117 -0.157 RESID 136 (P): CA 64.530 64.530 65.547 -1.017 RESID 136 (P): CB 31.809 31.809 31.845 -0.035 RESID 137 (L): N 117.735 117.735 118.035 -0.300 RESID 137 (L): C 179.217 179.217 179.415 -0.198 RESID 137 (L): CA 57.039 57.039 58.072 -1.033 RESID 137 (L): CB 40.799 40.799 41.367 -0.568 RESID 137 (L): H 8.248 8.248 8.037 0.211 RESID 138 (V): N 119.589 119.589 118.884 0.705 RESID 138 (V): C 177.894 177.894 177.665 0.229 RESID 138 (V): CA 64.727 64.727 65.665 -0.938 RESID 138 (V): CB 31.347 31.347 31.339 0.008 RESID 138 (V): H 7.483 7.483 7.662 -0.179 RESID 139 (M): N 119.431 119.431 120.601 -1.170 RESID 139 (M): C 177.988 177.988 178.295 -0.307 RESID 139 (M): CA 57.403 57.403 57.245 0.158 RESID 139 (M): CB 31.709 31.709 32.073 -0.364 RESID 139 (M): H 7.837 7.837 8.450 -0.613 RESID 140 (L): N 119.686 119.686 120.553 -0.867 RESID 140 (L): C 177.916 177.916 178.662 -0.746 RESID 140 (L): CA 56.877 56.877 58.710 -1.833 RESID 140 (L): CB 41.491 41.491 41.578 -0.087 RESID 140 (L): H 7.926 7.926 8.895 -0.969 RESID 141 (S): N 114.167 114.167 115.045 -0.878 RESID 141 (S): C 176.030 176.030 177.342 -1.312 RESID 141 (S): CA 60.425 60.425 62.020 -1.595 RESID 141 (S): CB 63.956 63.956 63.279 0.677 RESID 141 (S): H 7.757 7.757 8.363 -0.606 RESID 142 (Y): N 121.679 121.679 121.256 0.423 RESID 142 (Y): C 177.659 177.659 178.595 -0.936 RESID 142 (Y): CA 59.673 59.673 58.927 0.746 RESID 142 (Y): CB 38.079 38.079 37.648 0.431 RESID 142 (Y): H 7.965 7.965 8.843 -0.878 RESID 143 (G): N 107.396 107.396 108.260 -0.864 RESID 143 (G): C 174.877 174.877 176.077 -1.200 RESID 143 (G): CA 46.343 46.343 47.290 -0.947 RESID 143 (G): H 8.177 8.177 8.971 -0.794 RESID 144 (L): N 120.477 120.477 122.810 -2.333 RESID 144 (L): C 178.504 178.504 178.903 -0.399 RESID 144 (L): CA 56.270 56.270 57.313 -1.044 RESID 144 (L): CB 41.662 41.662 41.762 -0.100 RESID 144 (L): H 8.055 8.055 7.569 0.486 RESID 145 (G): N 106.847 106.847 106.631 0.216 RESID 145 (G): C 175.375 175.375 176.151 -0.776 RESID 145 (G): CA 45.582 45.582 46.913 -1.331 RESID 145 (G): H 8.066 8.066 7.683 0.383 RESID 146 (M): N 120.376 120.376 122.081 -1.705 RESID 146 (M): C 176.663 176.663 178.089 -1.426 RESID 146 (M): CA 57.030 57.030 57.830 -0.800 RESID 146 (M): CB 30.720 30.720 32.335 -1.615 RESID 146 (M): H 8.157 8.157 8.732 -0.575 RESID 147 (A): N 123.038 123.038 121.945 1.093 RESID 147 (A): C 178.917 178.917 179.755 -0.838 RESID 147 (A): CA 54.201 54.201 55.311 -1.110 RESID 147 (A): CB 18.810 18.810 18.067 0.743 RESID 147 (A): H 8.336 8.336 8.717 -0.381 RESID 148 (V): N 117.795 117.795 117.454 0.341 RESID 148 (V): C 176.891 176.891 178.204 -1.313 RESID 148 (V): CA 64.157 64.157 66.628 -2.471 RESID 148 (V): CB 31.529 31.529 31.824 -0.295 RESID 148 (V): H 7.908 7.908 7.520 0.388 RESID 149 (T): N 116.069 116.069 116.655 -0.586 RESID 149 (T): C 176.054 176.054 176.363 -0.309 RESID 149 (T): CA 63.308 63.308 67.443 -4.135 RESID 149 (T): H 7.414 7.414 7.568 -0.154 RESID 150 (I): N 121.971 121.971 121.324 0.647 RESID 150 (I): C 177.715 177.715 176.769 0.946 RESID 150 (I): CA 64.319 64.319 63.454 0.865 RESID 150 (I): CB 36.628 36.628 37.812 -1.184 RESID 150 (I): H 8.772 8.772 8.633 0.139 RESID 151 (A): N 122.272 122.272 121.506 0.766 RESID 151 (A): C 180.370 180.370 179.573 0.797 RESID 151 (A): CA 55.336 55.336 55.244 0.092 RESID 151 (A): CB 18.107 18.107 18.026 0.081 RESID 151 (A): H 8.163 8.163 7.605 0.558 RESID 152 (A): N 120.648 120.648 121.006 -0.358 RESID 152 (A): C 181.019 181.019 179.457 1.562 RESID 152 (A): CA 54.944 54.944 54.945 -0.001 RESID 152 (A): CB 18.963 18.963 18.631 0.332 RESID 152 (A): H 7.877 7.877 7.424 0.453 RESID 153 (V): N 119.372 119.372 119.068 0.304 RESID 153 (V): C 178.197 178.197 177.766 0.431 RESID 153 (V): CA 66.289 66.289 65.521 0.768 RESID 153 (V): CB 30.770 30.770 32.014 -1.244 RESID 153 (V): H 8.118 8.118 7.684 0.434 RESID 154 (F): N 120.362 120.362 119.994 0.368 RESID 154 (F): C 177.733 177.733 176.972 0.761 RESID 154 (F): CA 61.412 61.412 61.505 -0.093 RESID 154 (F): CB 38.465 38.465 38.833 -0.367 RESID 154 (F): H 8.508 8.508 8.168 0.340 RESID 155 (K): N 118.894 118.894 118.300 0.594 RESID 155 (K): C 179.940 179.940 178.496 1.444 RESID 155 (K): CA 58.969 58.969 59.248 -0.279 RESID 155 (K): CB 31.725 31.725 32.093 -0.368 RESID 155 (K): H 8.035 8.035 7.614 0.421 RESID 156 (M): N 118.853 118.853 117.895 0.958 RESID 156 (M): C 179.245 179.245 177.581 1.664 RESID 156 (M): CA 58.518 58.518 57.687 0.831 RESID 156 (M): CB 31.912 31.912 30.782 1.130 RESID 156 (M): H 8.014 8.014 7.851 0.163 RESID 157 (G): N 108.239 108.239 107.920 0.319 RESID 157 (G): C 174.637 174.637 174.979 -0.342 RESID 157 (G): CA 47.204 47.204 46.478 0.725 RESID 157 (G): H 8.614 8.614 7.639 0.975 RESID 158 (E): N 122.902 122.902 118.310 4.592 RESID 158 (E): C 177.851 177.851 176.774 1.077 RESID 158 (E): CA 60.203 60.203 57.502 2.701 RESID 158 (E): CB 28.870 28.870 30.416 -1.546 RESID 158 (E): H 8.550 8.550 7.526 1.024 RESID 159 (K): N 117.932 117.932 117.329 0.603 RESID 159 (K): C 179.529 179.529 175.349 4.180 RESID 159 (K): CA 59.419 59.419 55.915 3.504 RESID 159 (K): CB 31.759 31.759 34.667 -2.908 RESID 159 (K): H 7.641 7.641 7.449 0.192 RESID 160 (F): N 120.614 120.614 116.096 4.518 RESID 160 (F): C 178.511 178.511 174.217 4.294 RESID 160 (F): CA 61.580 61.580 57.223 4.357 RESID 160 (F): CB 39.909 39.909 40.153 -0.243 RESID 160 (F): H 8.026 8.026 8.171 -0.145 RESID 161 (V): N 119.870 119.870 118.517 1.353 RESID 161 (V): C 177.347 177.347 176.579 0.768 RESID 161 (V): CA 66.121 66.121 62.922 3.199 RESID 161 (V): CB 30.935 30.935 33.166 -2.231 RESID 161 (V): H 8.628 8.628 7.673 0.955 RESID 162 (K): N 116.237 116.237 123.583 -7.346 RESID 162 (K): C 179.197 179.197 176.771 2.426 RESID 162 (K): CA 60.037 60.037 59.168 0.869 RESID 162 (K): CB 31.333 31.333 32.472 -1.139 RESID 162 (K): H 7.843 7.843 8.721 -0.878 RESID 163 (A): N 119.197 119.197 116.235 2.962 RESID 163 (A): C 178.635 178.635 175.389 3.246 RESID 163 (A): CA 53.681 53.681 51.899 1.782 RESID 163 (A): CB 19.586 19.586 19.608 -0.022 RESID 163 (A): H 7.630 7.630 7.713 -0.083 RESID 164 (N): N 115.956 115.956 116.751 -0.795 RESID 164 (N): C 175.556 175.556 175.586 -0.030 RESID 164 (N): CA 52.267 52.267 52.970 -0.703 RESID 164 (N): CB 39.148 39.148 38.704 0.444 RESID 164 (N): H 7.326 7.326 8.100 -0.774 RESID 165 (F): N 121.612 121.612 124.834 -3.222 RESID 165 (F): C 177.069 177.069 176.339 0.730 RESID 165 (F): CA 62.921 62.921 60.845 2.076 RESID 165 (F): CB 39.427 39.427 38.948 0.479 RESID 165 (F): H 7.408 7.408 8.702 -1.294 RESID 166 (Q): N 117.147 117.147 117.686 -0.539 RESID 166 (Q): C 178.922 178.922 177.793 1.129 RESID 166 (Q): CA 59.262 59.262 58.376 0.886 RESID 166 (Q): CB 26.811 26.811 27.544 -0.733 RESID 166 (Q): H 8.605 8.605 8.552 0.053 RESID 167 (L): N 121.946 121.946 120.607 1.339 RESID 167 (L): C 178.863 178.863 178.147 0.716 RESID 167 (L): CA 58.039 58.039 57.576 0.463 RESID 167 (L): CB 41.130 41.130 42.076 -0.946 RESID 167 (L): H 7.892 7.892 7.520 0.372 RESID 168 (I): N 118.751 118.751 114.624 4.127 RESID 168 (I): C 179.908 179.908 177.193 2.715 RESID 168 (I): CA 63.886 63.886 63.879 0.007 RESID 168 (I): CB 36.170 36.170 37.516 -1.346 RESID 168 (I): H 8.065 8.065 7.311 0.754 RESID 169 (R): N 125.851 125.851 119.296 6.555 RESID 169 (R): C 177.579 177.579 177.758 -0.179 RESID 169 (R): CA 60.306 60.306 59.111 1.195 RESID 169 (R): CB 29.224 29.224 29.631 -0.407 RESID 169 (R): H 8.995 8.995 7.521 1.474 RESID 170 (K): N 119.586 119.586 119.407 0.179 RESID 170 (K): C 178.584 178.584 178.674 -0.090 RESID 170 (K): CA 60.293 60.293 59.094 1.199 RESID 170 (K): CB 32.530 32.530 31.292 1.238 RESID 170 (K): H 7.663 7.663 7.497 0.166 RESID 171 (V): N 118.348 118.348 118.968 -0.620 RESID 171 (V): C 177.478 177.478 177.763 -0.285 RESID 171 (V): CA 66.641 66.641 66.265 0.376 RESID 171 (V): CB 31.565 31.565 30.766 0.799 RESID 171 (V): H 8.515 8.515 7.609 0.906 RESID 172 (T): N 115.172 115.172 115.860 -0.688 RESID 172 (T): C 176.320 176.320 176.538 -0.218 RESID 172 (T): H 8.416 8.416 7.497 0.919 RESID 173 (G): N 108.801 108.801 108.646 0.155 RESID 173 (G): C 174.138 174.138 175.048 -0.910 RESID 173 (G): CA 47.769 47.769 46.851 0.918 RESID 173 (G): H 8.505 8.505 7.600 0.905 RESID 174 (A): N 123.573 123.573 124.446 -0.873 RESID 174 (A): C 178.782 178.782 179.100 -0.318 RESID 174 (A): CA 55.604 55.604 54.793 0.811 RESID 174 (A): CB 18.778 18.778 18.602 0.176 RESID 174 (A): H 8.038 8.038 7.437 0.601 RESID 175 (I): N 118.501 118.501 119.147 -0.646 RESID 175 (I): C 178.247 178.247 177.626 0.621 RESID 175 (I): CA 65.412 65.412 65.004 0.408 RESID 175 (I): CB 37.671 37.671 38.292 -0.621 RESID 175 (I): H 7.897 7.897 7.340 0.557 RESID 176 (V): N 120.104 120.104 119.623 0.481 RESID 176 (V): C 177.945 177.945 178.075 -0.130 RESID 176 (V): CA 67.761 67.761 65.857 1.904 RESID 176 (V): CB 30.662 30.662 31.575 -0.913 RESID 176 (V): H 8.321 8.321 7.571 0.750 RESID 177 (L): N 118.561 118.561 118.292 0.269 RESID 177 (L): C 178.563 178.563 178.776 -0.213 RESID 177 (L): CA 58.094 58.094 58.386 -0.292 RESID 177 (L): CB 41.061 41.061 40.545 0.516 RESID 177 (L): H 8.097 8.097 7.307 0.790 RESID 178 (L): N 120.868 120.868 120.089 0.779 RESID 178 (L): C 178.524 178.524 178.050 0.474 RESID 178 (L): CA 57.767 57.767 57.687 0.080 RESID 178 (L): CB 40.886 40.886 40.857 0.029 RESID 178 (L): H 8.229 8.229 7.120 1.109 RESID 179 (Y): N 119.355 119.355 119.560 -0.205 RESID 179 (Y): C 180.059 180.059 177.696 2.363 RESID 179 (Y): CA 63.844 63.844 62.010 1.834 RESID 179 (Y): CB 39.508 39.508 38.653 0.855 RESID 179 (Y): H 8.759 8.759 7.422 1.337 RESID 180 (L): N 118.984 118.984 119.022 -0.038 RESID 180 (L): C 179.079 179.079 179.398 -0.319 RESID 180 (L): CA 58.879 58.879 57.759 1.120 RESID 180 (L): CB 41.899 41.899 40.809 1.089 RESID 180 (L): H 8.315 8.315 7.656 0.659 RESID 181 (A): N 121.826 121.826 122.325 -0.499 RESID 181 (A): C 180.009 180.009 179.872 0.137 RESID 181 (A): CA 55.700 55.700 55.193 0.507 RESID 181 (A): CB 17.713 17.713 18.478 -0.765 RESID 181 (A): H 8.480 8.480 8.055 0.425 RESID 182 (Y): N 118.039 118.039 118.474 -0.435 RESID 182 (Y): CA 59.038 59.038 61.821 -2.783 RESID 182 (Y): H 8.856 8.856 7.826 1.030 RESID 183 (F): N 124.769 124.769 120.031 4.738 RESID 183 (F): CA 63.566 63.566 60.192 3.374 RESID 183 (F): H 9.764 9.764 7.717 2.047 N HA C CA CB H RESID 5 (F): 3.737 ----- ----- 1.114 1.718 -0.048 RESID 6 (A): ----- ----- 0.495 1.157 0.584 1.973 RESID 7 (L): -1.316 ----- 1.071 0.433 -1.131 1.565 RESID 8 (G): 3.028 ----- -0.041 -0.313 ----- 0.451 RESID 9 (I): 2.255 ----- 0.655 0.724 -0.518 0.343 RESID 10 (L): -1.960 ----- 0.532 0.011 -0.338 0.347 RESID 11 (S): -0.822 ----- ----- 0.243 0.580 0.506 RESID 12 (V): -1.230 ----- -1.668 -0.384 -0.022 0.767 RESID 13 (F): -4.748 ----- 1.872 -2.067 0.710 -0.168 RESID 14 (S): 1.666 ----- ----- ----- ----- -0.196 RESID 15 (P): ----- ----- 1.891 3.394 ----- ----- RESID 16 (A): -4.917 ----- 0.762 1.525 0.200 -0.486 RESID 17 (V): -6.844 ----- ----- 0.032 0.816 -0.836 RESID 18 (L): 0.733 ----- ----- 1.482 0.745 -0.111 RESID 19 (P): ----- ----- 0.779 1.085 ----- ----- RESID 20 (V): 2.807 ----- 2.675 -0.539 1.881 -0.557 RESID 21 (V): 3.640 ----- ----- 3.995 ----- -0.208 RESID 24 (I): ----- ----- -0.981 ----- ----- ----- RESID 25 (F): 2.044 ----- 1.835 1.814 ----- 0.000 RESID 26 (A): 1.805 ----- ----- ----- -0.941 0.207 RESID 27 (G): 3.478 ----- 1.944 0.420 ----- -0.360 RESID 28 (S): -0.633 ----- 2.780 0.413 0.099 -0.479 RESID 34 (D): ----- ----- -0.563 -0.227 ----- ----- RESID 35 (A): -0.856 ----- -0.269 0.874 0.641 0.710 RESID 36 (F): 0.152 ----- -0.507 -0.430 -0.069 0.767 RESID 37 (L): 0.019 ----- 0.539 -0.152 -0.111 1.085 RESID 38 (I): 0.735 ----- -0.527 -0.208 -1.063 0.752 RESID 39 (V): 2.026 ----- 1.927 0.999 -0.548 0.692 RESID 40 (A): 3.113 ----- -0.550 0.386 -1.419 1.450 RESID 41 (G): -0.088 ----- 0.255 0.349 ----- 0.414 RESID 42 (L): 6.305 ----- -0.338 0.506 0.500 1.016 RESID 46 (M): -0.730 ----- 1.659 -2.138 ----- 0.424 RESID 47 (L): -1.565 -0.080 0.031 0.554 0.147 0.969 RESID 48 (I): 0.434 ----- 2.375 2.356 0.845 0.420 RESID 49 (L): 2.797 ----- 0.376 1.186 -0.274 1.055 RESID 50 (G): 4.172 ----- 3.313 2.054 ----- 1.766 RESID 51 (Y): 5.341 ----- 2.390 4.657 0.206 1.141 RESID 52 (T): -0.338 ----- 2.739 2.502 ----- 0.335 RESID 53 (A): -0.295 ----- 3.880 3.537 -0.054 0.889 RESID 54 (S): -1.789 ----- 1.184 -3.523 ----- -0.371 RESID 55 (L): -1.536 ----- 4.070 1.861 0.414 -0.413 RESID 56 (F): -4.239 ----- 2.390 3.849 0.480 0.224 RESID 57 (F): -1.112 ----- -0.757 0.695 4.376 0.871 RESID 58 (G): 3.056 ----- -1.848 -2.229 ----- -0.786 RESID 59 (F): 6.656 ----- -0.350 2.164 2.124 1.390 RESID 60 (F): -4.699 ----- 0.687 0.137 -0.996 0.393 RESID 61 (R): 0.946 ----- -0.628 1.114 -1.245 -0.324 RESID 62 (V): 3.265 ----- -0.123 1.620 -0.871 0.289 RESID 63 (V): -1.427 ----- -0.694 0.996 -0.243 -0.021 RESID 64 (A): -1.610 ----- 0.000 0.633 0.175 0.616 RESID 65 (M): 0.037 ----- -0.129 -0.179 -0.998 0.326 RESID 66 (L): ----- ----- 0.352 0.310 ----- ----- RESID 67 (F): -1.381 ----- 0.093 1.516 0.283 0.235 RESID 68 (L): -1.549 ----- 1.299 0.900 -0.621 0.710 RESID 71 (F): 3.315 ----- -0.216 -0.232 ----- 0.858 RESID 72 (A): -2.552 ----- -0.216 0.608 0.118 1.151 RESID 73 (L): -3.083 ----- 1.863 0.521 -0.312 0.892 RESID 74 (I): 3.382 ----- 0.299 0.535 -0.014 0.781 RESID 75 (L): -1.165 ----- -0.171 -0.496 -0.182 0.427 RESID 76 (L): 0.443 ----- -1.850 -2.729 0.005 -0.261 RESID 77 (S): 2.619 ----- -0.292 -1.944 1.165 -0.389 RESID 78 (D): 2.984 ----- 0.465 -1.568 -0.457 0.717 RESID 79 (E): -1.478 ----- 0.710 0.297 -0.069 -0.135 RESID 80 (L): 1.089 ----- 2.331 -1.007 2.230 -0.697 RESID 81 (D): -0.380 ----- 2.504 2.201 -0.555 0.106 RESID 82 (E): 6.005 ----- 1.508 3.386 -1.633 0.401 RESID 83 (K): -2.434 ----- 2.416 0.892 0.307 -0.189 RESID 84 (V): 3.403 ----- 0.409 -1.108 0.176 0.476 RESID 85 (S): -0.169 ----- 0.792 0.065 0.539 -0.441 RESID 86 (I): 4.927 ----- 1.498 0.688 0.127 0.295 RESID 87 (F): -0.265 ----- 0.330 -0.153 0.298 -0.292 RESID 88 (A): -0.435 ----- 0.292 0.207 1.116 0.659 RESID 89 (S): -0.732 ----- 0.624 0.149 0.566 0.645 RESID 90 (R): 1.237 ----- 1.461 0.414 1.121 0.601 RESID 91 (M): -0.871 ----- -0.068 -3.072 0.109 -0.135 RESID 92 (T): -2.612 ----- 0.129 -1.387 ----- 0.173 RESID 93 (S): -0.102 ----- 0.058 -0.619 0.108 0.073 RESID 94 (G): 3.036 ----- 0.887 0.532 ----- 0.456 RESID 95 (L): 3.208 ----- 2.158 -0.156 -0.339 0.580 RESID 96 (S): 0.048 ----- 1.312 1.905 ----- 0.140 RESID 97 (W): -1.663 ----- 0.822 0.992 -0.806 -0.654 RESID 98 (K): -2.648 ----- 1.107 0.316 -2.301 -0.614 RESID 99 (I): -0.105 ----- -0.871 -0.668 1.692 -0.054 RESID 100 (Q): ----- ----- 0.320 1.387 ----- ----- RESID 101 (T): -3.712 ----- 1.558 -1.307 -0.029 -0.384 RESID 102 (L): -1.260 ----- -0.685 0.329 -0.704 -0.629 RESID 103 (P): ----- ----- 2.267 -1.653 -0.834 ----- RESID 104 (S): 1.837 ----- 2.201 3.848 -0.198 0.709 RESID 105 (F): -5.683 ----- 1.504 3.703 1.200 -0.118 RESID 106 (F): -1.750 ----- 0.218 0.093 1.717 -0.960 RESID 107 (F): -0.941 ----- 1.399 -0.216 0.878 -0.989 RESID 108 (G): -1.095 ----- -1.128 0.409 ----- -0.506 RESID 109 (M): -0.824 ----- 0.458 0.549 0.149 -0.054 RESID 110 (L): 1.794 ----- -0.788 0.114 0.288 -0.320 RESID 111 (L): -0.732 ----- -0.224 -0.521 -0.895 0.426 RESID 112 (A): -0.274 ----- -0.906 0.521 -0.283 0.599 RESID 113 (F): 1.600 ----- -1.834 2.615 1.985 0.884 RESID 114 (L): -5.659 ----- -1.161 -2.336 0.609 -0.066 RESID 115 (W): -4.115 ----- 2.960 -2.897 ----- 1.172 RESID 116 (L): 2.184 ----- -1.037 1.727 -0.056 2.019 RESID 117 (P): ----- ----- -3.082 2.203 ----- ----- RESID 118 (A): -10.321 ----- -1.422 -0.908 -0.712 -0.869 RESID 119 (I): -2.039 ----- ----- -0.098 2.295 -0.748 RESID 121 (P): ----- ----- -0.695 0.093 ----- ----- RESID 122 (F): -5.437 ----- 1.160 1.100 0.222 -1.105 RESID 123 (A): 0.254 ----- -0.360 -0.242 -0.111 -0.417 RESID 124 (G): -3.079 ----- -0.658 0.541 ----- 0.545 RESID 125 (I): -1.049 ----- 1.188 1.023 ----- 0.440 RESID 126 (A): -0.291 ----- 0.737 0.079 0.275 0.694 RESID 127 (I): -2.026 ----- 0.416 1.044 0.581 0.772 RESID 128 (S): 1.352 ----- -1.009 -0.137 ----- 0.366 RESID 129 (Q): -2.867 ----- -0.273 -1.536 0.366 0.335 RESID 130 (T): -1.356 ----- -0.176 -0.953 0.141 0.069 RESID 131 (L): 0.746 ----- 0.682 0.029 -0.574 0.707 RESID 132 (L): 0.752 ----- 0.644 1.005 -0.257 0.083 RESID 133 (S): -0.810 ----- 0.514 -0.247 1.005 -0.279 RESID 134 (E): 0.310 ----- 0.433 -0.021 -0.536 -0.332 RESID 135 (N): -2.137 ----- 0.463 -0.508 0.696 -0.115 RESID 136 (P): ----- ----- -0.157 -1.017 -0.035 ----- RESID 137 (L): -0.300 ----- -0.198 -1.033 -0.568 0.211 RESID 138 (V): 0.705 ----- 0.229 -0.938 0.008 -0.179 RESID 139 (M): -1.170 ----- -0.307 0.158 -0.364 -0.613 RESID 140 (L): -0.867 ----- -0.746 -1.833 -0.087 -0.969 RESID 141 (S): -0.878 ----- -1.312 -1.595 0.677 -0.606 RESID 142 (Y): 0.423 ----- -0.936 0.746 0.431 -0.878 RESID 143 (G): -0.864 ----- -1.200 -0.947 ----- -0.794 RESID 144 (L): -2.333 ----- -0.399 -1.044 -0.100 0.486 RESID 145 (G): 0.216 ----- -0.776 -1.331 ----- 0.383 RESID 146 (M): -1.705 ----- -1.426 -0.800 -1.615 -0.575 RESID 147 (A): 1.093 ----- -0.838 -1.110 0.743 -0.381 RESID 148 (V): 0.341 ----- -1.313 -2.471 -0.295 0.388 RESID 149 (T): -0.586 ----- -0.309 -4.135 ----- -0.154 RESID 150 (I): 0.647 ----- 0.946 0.865 -1.184 0.139 RESID 151 (A): 0.766 ----- 0.797 0.092 0.081 0.558 RESID 152 (A): -0.358 ----- 1.562 -0.001 0.332 0.453 RESID 153 (V): 0.304 ----- 0.431 0.768 -1.244 0.434 RESID 154 (F): 0.368 ----- 0.761 -0.093 -0.367 0.340 RESID 155 (K): 0.594 ----- 1.444 -0.279 -0.368 0.421 RESID 156 (M): 0.958 ----- 1.664 0.831 1.130 0.163 RESID 157 (G): 0.319 ----- -0.342 0.725 ----- 0.975 RESID 158 (E): 4.592 ----- 1.077 2.701 -1.546 1.024 RESID 159 (K): 0.603 ----- 4.180 3.504 -2.908 0.192 RESID 160 (F): 4.518 ----- 4.294 4.357 -0.243 -0.145 RESID 161 (V): 1.353 ----- 0.768 3.199 -2.231 0.955 RESID 162 (K): -7.346 ----- 2.426 0.869 -1.139 -0.878 RESID 163 (A): 2.962 ----- 3.246 1.782 -0.022 -0.083 RESID 164 (N): -0.795 ----- -0.030 -0.703 0.444 -0.774 RESID 165 (F): -3.222 ----- 0.730 2.076 0.479 -1.294 RESID 166 (Q): -0.539 ----- 1.129 0.886 -0.733 0.053 RESID 167 (L): 1.339 ----- 0.716 0.463 -0.946 0.372 RESID 168 (I): 4.127 ----- 2.715 0.007 -1.346 0.754 RESID 169 (R): 6.555 ----- -0.179 1.195 -0.407 1.474 RESID 170 (K): 0.179 ----- -0.090 1.199 1.238 0.166 RESID 171 (V): -0.620 ----- -0.285 0.376 0.799 0.906 RESID 172 (T): -0.688 ----- -0.218 ----- ----- 0.919 RESID 173 (G): 0.155 ----- -0.910 0.918 ----- 0.905 RESID 174 (A): -0.873 ----- -0.318 0.811 0.176 0.601 RESID 175 (I): -0.646 ----- 0.621 0.408 -0.621 0.557 RESID 176 (V): 0.481 ----- -0.130 1.904 -0.913 0.750 RESID 177 (L): 0.269 ----- -0.213 -0.292 0.516 0.790 RESID 178 (L): 0.779 ----- 0.474 0.080 0.029 1.109 RESID 179 (Y): -0.205 ----- 2.363 1.834 0.855 1.337 RESID 180 (L): -0.038 ----- -0.319 1.120 1.089 0.659 RESID 181 (A): -0.499 ----- 0.137 0.507 -0.765 0.425 RESID 182 (Y): -0.435 ----- ----- -2.783 ----- 1.030 RESID 183 (F): 4.738 ----- ----- 3.374 ----- 2.047 DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 156 Average Difference: 0.007 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.080 ppm Count: 1 Average Difference: 0.080 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.403 ppm Count: 157 Average Difference: -0.508 +/- 1.312 ppm DATA CS_STAT_INFO CA RMS: 1.589 ppm Count: 163 Average Difference: -0.390 +/- 1.545 ppm DATA CS_STAT_INFO CB RMS: 0.972 ppm Count: 131 Average Difference: -0.040 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 157 Average Difference: -0.262 +/- 0.666 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 123.947 -2.414 RESID 4 (A): C 177.632 177.632 178.356 -0.724 RESID 4 (A): CA 55.117 55.117 54.882 0.235 RESID 4 (A): CB 18.448 18.448 17.956 0.492 RESID 4 (A): H 7.977 7.977 7.857 0.120 RESID 5 (F): N 119.988 119.988 117.037 2.951 RESID 5 (F): CA 60.759 60.759 59.764 0.995 RESID 5 (F): CB 39.221 39.221 37.616 1.605 RESID 5 (F): H 8.210 8.210 6.505 1.705 RESID 6 (A): C 179.794 179.794 179.518 0.276 RESID 6 (A): CA 55.619 55.619 54.823 0.796 RESID 6 (A): CB 17.911 17.911 17.923 -0.012 RESID 6 (A): H 8.417 8.417 7.995 0.422 RESID 7 (L): N 115.852 115.852 119.532 -3.680 RESID 7 (L): C 180.196 180.196 178.987 1.209 RESID 7 (L): CA 57.528 57.528 57.388 0.140 RESID 7 (L): CB 40.060 40.060 41.647 -1.587 RESID 7 (L): H 8.741 8.741 7.911 0.830 RESID 8 (G): N 110.199 110.199 106.300 3.899 RESID 8 (G): C 176.430 176.430 176.362 0.068 RESID 8 (G): CA 46.960 46.960 47.837 -0.877 RESID 8 (G): H 8.179 8.179 7.804 0.375 RESID 9 (I): N 122.346 122.346 119.481 2.865 RESID 9 (I): C 178.143 178.143 177.292 0.851 RESID 9 (I): CA 65.048 65.048 63.800 1.248 RESID 9 (I): CB 36.841 36.841 37.902 -1.061 RESID 9 (I): H 7.788 7.788 7.557 0.231 RESID 10 (L): N 117.560 117.560 119.733 -2.173 RESID 10 (L): C 179.501 179.501 178.427 1.074 RESID 10 (L): CA 58.068 58.068 58.025 0.043 RESID 10 (L): CB 40.776 40.776 41.345 -0.569 RESID 10 (L): H 8.044 8.044 7.719 0.325 RESID 11 (S): N 113.830 113.830 114.161 -0.331 RESID 11 (S): CA 61.769 61.769 61.500 0.269 RESID 11 (S): CB 63.395 63.395 63.294 0.101 RESID 11 (S): H 8.140 8.140 7.683 0.457 RESID 12 (V): N 121.343 121.343 121.012 0.331 RESID 12 (V): C 176.753 176.753 177.278 -0.525 RESID 12 (V): CA 64.583 64.583 65.797 -1.214 RESID 12 (V): CB 31.067 31.067 31.264 -0.197 RESID 12 (V): H 7.587 7.587 7.274 0.313 RESID 13 (F): N 115.225 115.225 119.214 -3.989 RESID 13 (F): C 177.349 177.349 175.560 1.789 RESID 13 (F): CA 58.730 58.730 60.594 -1.864 RESID 13 (F): CB 39.785 39.785 39.082 0.703 RESID 13 (F): H 7.474 7.474 7.938 -0.464 RESID 14 (S): N 116.075 116.075 114.660 1.415 RESID 14 (S): H 7.955 7.955 7.880 0.075 RESID 15 (P): C 177.590 177.590 176.756 0.834 RESID 15 (P): CA 65.464 65.464 64.587 0.877 RESID 16 (A): N 116.288 116.288 116.244 0.044 RESID 16 (A): C 177.563 177.563 176.541 1.022 RESID 16 (A): CA 53.010 53.010 51.702 1.308 RESID 16 (A): CB 19.975 19.975 18.781 1.194 RESID 16 (A): H 7.455 7.455 7.602 -0.147 RESID 17 (V): N 112.072 112.072 118.482 -6.410 RESID 17 (V): CA 63.117 63.117 63.737 -0.620 RESID 17 (V): CB 33.209 33.209 32.481 0.728 RESID 17 (V): H 7.525 7.525 8.416 -0.891 RESID 18 (L): N 121.205 121.205 120.885 0.320 RESID 18 (L): CA 58.971 58.971 57.494 1.477 RESID 18 (L): CB 41.161 41.161 40.326 0.835 RESID 18 (L): H 8.191 8.191 8.193 -0.002 RESID 19 (P): C 177.697 177.697 178.731 -1.034 RESID 19 (P): CA 65.181 65.181 64.822 0.359 RESID 20 (V): N 111.723 111.723 111.409 0.314 RESID 20 (V): C 177.137 177.137 175.858 1.279 RESID 20 (V): CA 62.494 62.494 64.377 -1.883 RESID 20 (V): CB 31.677 31.677 29.782 1.895 RESID 20 (V): H 7.571 7.571 8.194 -0.623 RESID 21 (V): N 121.705 121.705 119.176 2.529 RESID 21 (V): CA 68.305 68.305 65.428 2.877 RESID 21 (V): H 7.732 7.732 7.930 -0.198 RESID 24 (I): C 174.359 174.359 176.106 -1.747 RESID 25 (F): N 120.132 120.132 122.022 -1.890 RESID 25 (F): C 175.945 175.945 176.386 -0.441 RESID 25 (F): CA 60.544 60.544 59.314 1.230 RESID 25 (F): H 8.082 8.082 8.799 -0.717 RESID 26 (A): N 121.341 121.341 120.938 0.403 RESID 26 (A): CB 19.784 19.784 20.277 -0.493 RESID 26 (A): H 7.539 7.539 7.224 0.315 RESID 27 (G): N 107.530 107.530 107.234 0.296 RESID 27 (G): C 174.252 174.252 174.288 -0.036 RESID 27 (G): CA 45.474 45.474 45.291 0.183 RESID 27 (G): H 7.997 7.997 8.014 -0.017 RESID 28 (S): N 116.299 116.299 118.032 -1.733 RESID 28 (S): C 175.759 175.759 174.082 1.677 RESID 28 (S): CA 58.526 58.526 58.359 0.167 RESID 28 (S): CB 64.373 64.373 64.964 -0.591 RESID 28 (S): H 8.115 8.115 8.438 -0.323 RESID 34 (D): C 177.621 177.621 178.343 -0.722 RESID 34 (D): CA 57.082 57.082 57.395 -0.313 RESID 35 (A): N 120.662 120.662 121.745 -1.083 RESID 35 (A): C 179.168 179.168 179.324 -0.156 RESID 35 (A): CA 55.459 55.459 54.458 1.001 RESID 35 (A): CB 18.819 18.819 17.668 1.151 RESID 35 (A): H 8.090 8.090 7.284 0.806 RESID 36 (F): N 117.638 117.638 119.576 -1.938 RESID 36 (F): C 177.057 177.057 177.089 -0.032 RESID 36 (F): CA 61.472 61.472 60.523 0.949 RESID 36 (F): CB 38.860 38.860 38.868 -0.008 RESID 36 (F): H 8.227 8.227 7.488 0.739 RESID 37 (L): N 119.312 119.312 119.725 -0.413 RESID 37 (L): C 179.798 179.798 178.583 1.215 RESID 37 (L): CA 58.181 58.181 57.257 0.924 RESID 37 (L): CB 40.835 40.835 41.939 -1.104 RESID 37 (L): H 8.588 8.588 7.975 0.613 RESID 38 (I): N 119.057 119.057 119.092 -0.035 RESID 38 (I): C 177.597 177.597 177.351 0.246 RESID 38 (I): CA 64.827 64.827 64.630 0.197 RESID 38 (I): CB 36.321 36.321 38.172 -1.851 RESID 38 (I): H 7.932 7.932 7.542 0.390 RESID 39 (V): N 118.758 118.758 116.993 1.765 RESID 39 (V): C 179.533 179.533 177.183 2.350 RESID 39 (V): CA 66.687 66.687 65.865 0.822 RESID 39 (V): CB 30.598 30.598 31.195 -0.597 RESID 39 (V): H 7.922 7.922 7.456 0.466 RESID 40 (A): N 125.385 125.385 122.445 2.940 RESID 40 (A): C 179.200 179.200 179.573 -0.373 RESID 40 (A): CA 55.283 55.283 54.914 0.369 RESID 40 (A): CB 17.197 17.197 18.163 -0.966 RESID 40 (A): H 9.091 9.091 7.474 1.617 RESID 41 (G): N 106.978 106.978 107.543 -0.565 RESID 41 (G): C 176.171 176.171 175.912 0.259 RESID 41 (G): CA 47.322 47.322 47.077 0.245 RESID 41 (G): H 8.565 8.565 7.838 0.727 RESID 42 (L): N 126.914 126.914 120.457 6.457 RESID 42 (L): C 178.119 178.119 178.702 -0.583 RESID 42 (L): CA 58.523 58.523 57.714 0.809 RESID 42 (L): CB 42.125 42.125 41.130 0.995 RESID 42 (L): H 8.573 8.573 8.102 0.471 RESID 46 (M): N 121.710 121.710 121.866 -0.156 RESID 46 (M): C 179.540 179.540 178.446 1.094 RESID 46 (M): CA 55.968 55.968 57.791 -1.823 RESID 46 (M): H 8.589 8.589 7.843 0.746 RESID 47 (L): N 117.448 117.448 121.210 -3.762 RESID 47 (L): HA 3.992 3.992 4.252 -0.260 RESID 47 (L): C 179.082 179.082 178.537 0.545 RESID 47 (L): CA 58.157 58.157 58.096 0.061 RESID 47 (L): CB 41.858 41.858 41.773 0.085 RESID 47 (L): H 8.769 8.769 7.936 0.833 RESID 48 (I): N 117.500 117.500 116.709 0.791 RESID 48 (I): C 180.298 180.298 178.482 1.816 RESID 48 (I): CA 65.627 65.627 64.215 1.412 RESID 48 (I): CB 37.839 37.839 37.233 0.606 RESID 48 (I): H 8.093 8.093 7.487 0.606 RESID 49 (L): N 123.708 123.708 120.106 3.602 RESID 49 (L): C 179.721 179.721 178.419 1.302 RESID 49 (L): CA 58.788 58.788 57.127 1.661 RESID 49 (L): CB 40.761 40.761 41.819 -1.058 RESID 49 (L): H 8.833 8.833 7.791 1.042 RESID 50 (G): N 109.284 109.284 106.222 3.062 RESID 50 (G): C 176.937 176.937 174.464 2.473 RESID 50 (G): CA 47.821 47.821 47.055 0.766 RESID 50 (G): H 9.658 9.658 8.180 1.478 RESID 51 (Y): N 125.640 125.640 121.229 4.411 RESID 51 (Y): C 177.102 177.102 174.476 2.626 RESID 51 (Y): CA 61.948 61.948 56.780 5.168 RESID 51 (Y): CB 38.871 38.871 40.726 -1.855 RESID 51 (Y): H 8.795 8.795 7.561 1.234 RESID 52 (T): N 116.273 116.273 122.372 -6.099 RESID 52 (T): C 176.969 176.969 174.300 2.669 RESID 52 (T): CA 67.972 67.972 63.503 4.469 RESID 52 (T): H 8.456 8.456 7.711 0.745 RESID 53 (A): N 122.122 122.122 126.388 -4.266 RESID 53 (A): C 179.907 179.907 176.071 3.836 RESID 53 (A): CA 55.722 55.722 51.498 4.224 RESID 53 (A): CB 18.786 18.786 19.556 -0.770 RESID 53 (A): H 9.058 9.058 8.388 0.670 RESID 54 (S): N 115.434 115.434 112.492 2.942 RESID 54 (S): C 176.433 176.433 174.380 2.053 RESID 54 (S): CA 55.828 55.828 58.535 -2.707 RESID 54 (S): H 8.040 8.040 8.069 -0.029 RESID 55 (L): N 123.045 123.045 121.502 1.543 RESID 55 (L): C 178.789 178.789 175.809 2.980 RESID 55 (L): CA 57.633 57.633 56.195 1.438 RESID 55 (L): CB 41.293 41.293 40.325 0.968 RESID 55 (L): H 8.255 8.255 8.516 -0.261 RESID 56 (F): N 114.426 114.426 124.592 -10.166 RESID 56 (F): C 177.507 177.507 175.690 1.817 RESID 56 (F): CA 61.068 61.068 58.748 2.321 RESID 56 (F): CB 40.107 40.107 40.676 -0.569 RESID 56 (F): H 7.590 7.590 8.667 -1.077 RESID 57 (F): N 114.701 114.701 116.974 -2.273 RESID 57 (F): C 176.203 176.203 176.513 -0.310 RESID 57 (F): CA 58.503 58.503 57.844 0.659 RESID 57 (F): CB 41.114 41.114 39.038 2.076 RESID 57 (F): H 8.514 8.514 8.454 0.060 RESID 58 (G): N 111.041 111.041 109.966 1.075 RESID 58 (G): C 174.240 174.240 175.569 -1.329 RESID 58 (G): CA 44.827 44.827 46.912 -2.085 RESID 58 (G): H 7.998 7.998 8.655 -0.657 RESID 59 (F): N 127.950 127.950 121.242 6.708 RESID 59 (F): C 176.612 176.612 176.072 0.540 RESID 59 (F): CA 61.598 61.598 58.488 3.110 RESID 59 (F): CB 40.870 40.870 39.139 1.731 RESID 59 (F): H 9.105 9.105 7.968 1.137 RESID 60 (F): N 114.868 114.868 120.732 -5.864 RESID 60 (F): C 177.989 177.989 176.958 1.031 RESID 60 (F): CA 61.517 61.517 61.384 0.133 RESID 60 (F): CB 38.248 38.248 39.102 -0.854 RESID 60 (F): H 8.796 8.796 8.290 0.506 RESID 61 (R): N 118.812 118.812 118.398 0.414 RESID 61 (R): C 177.813 177.813 178.109 -0.296 RESID 61 (R): CA 60.497 60.497 59.047 1.450 RESID 61 (R): CB 28.915 28.915 29.398 -0.483 RESID 61 (R): H 7.600 7.600 7.525 0.075 RESID 62 (V): N 119.157 119.157 120.352 -1.195 RESID 62 (V): C 177.670 177.670 177.821 -0.151 RESID 62 (V): CA 66.749 66.749 64.633 2.116 RESID 62 (V): CB 30.306 30.306 31.404 -1.098 RESID 62 (V): H 7.679 7.679 7.266 0.413 RESID 63 (V): N 117.999 117.999 119.549 -1.550 RESID 63 (V): C 177.639 177.639 177.601 0.038 RESID 63 (V): CA 66.836 66.836 65.846 0.990 RESID 63 (V): CB 30.496 30.496 30.397 0.099 RESID 63 (V): H 7.429 7.429 7.155 0.274 RESID 64 (A): N 120.451 120.451 121.728 -1.277 RESID 64 (A): C 179.134 179.134 178.708 0.426 RESID 64 (A): CA 55.618 55.618 54.208 1.410 RESID 64 (A): CB 17.950 17.950 17.385 0.565 RESID 64 (A): H 8.169 8.169 7.387 0.782 RESID 65 (M): N 116.532 116.532 117.189 -0.657 RESID 65 (M): C 177.961 177.961 177.938 0.023 RESID 65 (M): CA 58.161 58.161 58.566 -0.405 RESID 65 (M): CB 31.208 31.208 32.016 -0.808 RESID 65 (M): H 7.857 7.857 7.246 0.611 RESID 66 (L): C 179.022 179.022 179.132 -0.110 RESID 66 (L): CA 58.412 58.412 57.719 0.693 RESID 67 (F): N 116.877 116.877 117.643 -0.766 RESID 67 (F): C 177.908 177.908 178.097 -0.189 RESID 67 (F): CA 62.402 62.402 59.825 2.577 RESID 67 (F): CB 39.203 39.203 36.853 2.350 RESID 67 (F): H 7.923 7.923 7.020 0.903 RESID 68 (L): N 118.860 118.860 118.790 0.070 RESID 68 (L): C 179.032 179.032 178.500 0.532 RESID 68 (L): CA 58.397 58.397 57.445 0.952 RESID 68 (L): CB 40.803 40.803 41.023 -0.220 RESID 68 (L): H 8.167 8.167 7.543 0.624 RESID 71 (F): N 120.700 120.700 119.393 1.307 RESID 71 (F): C 177.670 177.670 178.333 -0.663 RESID 71 (F): CA 60.528 60.528 60.265 0.263 RESID 71 (F): H 7.847 7.847 6.956 0.891 RESID 72 (A): N 120.506 120.506 123.109 -2.603 RESID 72 (A): C 178.944 178.944 179.387 -0.443 RESID 72 (A): CA 55.461 55.461 55.009 0.452 RESID 72 (A): CB 17.829 17.829 18.290 -0.461 RESID 72 (A): H 8.533 8.533 8.828 -0.295 RESID 73 (L): N 115.071 115.071 119.370 -4.299 RESID 73 (L): C 180.831 180.831 179.050 1.781 RESID 73 (L): CA 58.091 58.091 57.773 0.319 RESID 73 (L): CB 41.082 41.082 40.924 0.158 RESID 73 (L): H 8.458 8.458 8.041 0.417 RESID 74 (I): N 121.365 121.365 119.652 1.713 RESID 74 (I): C 178.287 178.287 178.210 0.077 RESID 74 (I): CA 65.335 65.335 63.905 1.430 RESID 74 (I): CB 37.453 37.453 36.946 0.507 RESID 74 (I): H 8.220 8.220 7.491 0.729 RESID 75 (L): N 119.200 119.200 120.928 -1.728 RESID 75 (L): C 177.548 177.548 178.901 -1.353 RESID 75 (L): CA 56.938 56.938 57.732 -0.794 RESID 75 (L): CB 41.541 41.541 41.448 0.093 RESID 75 (L): H 7.866 7.866 7.282 0.584 RESID 76 (L): N 116.338 116.338 118.439 -2.101 RESID 76 (L): C 176.889 176.889 178.674 -1.785 RESID 76 (L): CA 54.807 54.807 57.292 -2.485 RESID 76 (L): CB 41.830 41.830 41.243 0.587 RESID 76 (L): H 7.432 7.432 7.754 -0.322 RESID 77 (S): N 114.630 114.630 112.737 1.893 RESID 77 (S): C 174.752 174.752 174.637 0.115 RESID 77 (S): CA 58.967 58.967 59.947 -0.980 RESID 77 (S): CB 64.686 64.686 63.288 1.398 RESID 77 (S): H 7.423 7.423 7.716 -0.293 RESID 78 (D): N 123.054 123.054 121.388 1.666 RESID 78 (D): C 176.716 176.716 176.348 0.368 RESID 78 (D): CA 54.848 54.848 55.502 -0.654 RESID 78 (D): CB 40.423 40.423 41.206 -0.783 RESID 78 (D): H 8.294 8.294 7.443 0.851 RESID 79 (E): N 119.104 119.104 123.217 -4.113 RESID 79 (E): C 176.391 176.391 176.033 0.358 RESID 79 (E): CA 56.258 56.258 56.219 0.039 RESID 79 (E): CB 29.656 29.656 29.046 0.611 RESID 79 (E): H 8.384 8.384 8.515 -0.131 RESID 80 (L): N 121.254 121.254 123.231 -1.977 RESID 80 (L): C 177.164 177.164 175.562 1.602 RESID 80 (L): CA 54.670 54.670 56.296 -1.626 RESID 80 (L): CB 42.633 42.633 41.485 1.148 RESID 80 (L): H 7.637 7.637 8.121 -0.484 RESID 81 (D): N 123.410 123.410 118.691 4.719 RESID 81 (D): C 177.552 177.552 174.589 2.963 RESID 81 (D): CA 55.110 55.110 53.634 1.476 RESID 81 (D): CB 42.693 42.693 42.339 0.354 RESID 81 (D): H 8.403 8.403 8.270 0.133 RESID 82 (E): N 125.047 125.047 118.931 6.116 RESID 82 (E): C 178.198 178.198 176.216 1.982 RESID 82 (E): CA 59.221 59.221 56.560 2.661 RESID 82 (E): CB 29.176 29.176 30.518 -1.342 RESID 82 (E): H 8.744 8.744 8.537 0.207 RESID 83 (K): N 118.476 118.476 118.846 -0.370 RESID 83 (K): C 179.356 179.356 177.807 1.549 RESID 83 (K): CA 59.170 59.170 57.508 1.662 RESID 83 (K): CB 31.509 31.509 34.087 -2.578 RESID 83 (K): H 8.607 8.607 7.778 0.829 RESID 84 (V): N 118.407 118.407 118.301 0.106 RESID 84 (V): C 177.653 177.653 177.401 0.252 RESID 84 (V): CA 65.416 65.416 66.292 -0.876 RESID 84 (V): CB 31.313 31.313 30.922 0.390 RESID 84 (V): H 7.870 7.870 8.182 -0.312 RESID 85 (S): N 116.146 116.146 116.588 -0.442 RESID 85 (S): C 177.496 177.496 176.779 0.717 RESID 85 (S): CA 61.764 61.764 61.321 0.443 RESID 85 (S): CB 63.654 63.654 63.002 0.652 RESID 85 (S): H 8.083 8.083 8.365 -0.282 RESID 86 (I): N 122.570 122.570 122.392 0.178 RESID 86 (I): C 178.698 178.698 177.717 0.981 RESID 86 (I): CA 64.526 64.526 64.168 0.358 RESID 86 (I): CB 37.393 37.393 37.733 -0.340 RESID 86 (I): H 8.102 8.102 7.907 0.195 RESID 87 (F): N 121.340 121.340 121.169 0.171 RESID 87 (F): C 177.671 177.671 176.795 0.876 RESID 87 (F): CA 61.098 61.098 61.457 -0.359 RESID 87 (F): CB 39.151 39.151 39.099 0.052 RESID 87 (F): H 7.719 7.719 8.713 -0.994 RESID 88 (A): N 120.921 120.921 120.546 0.375 RESID 88 (A): C 180.030 180.030 179.558 0.472 RESID 88 (A): CA 55.147 55.147 54.624 0.523 RESID 88 (A): CB 19.053 19.053 18.265 0.788 RESID 88 (A): H 8.679 8.679 8.235 0.444 RESID 89 (S): N 114.285 114.285 114.831 -0.546 RESID 89 (S): C 177.040 177.040 176.378 0.662 RESID 89 (S): CA 61.314 61.314 61.607 -0.293 RESID 89 (S): CB 63.371 63.371 62.882 0.489 RESID 89 (S): H 8.242 8.242 7.781 0.461 RESID 90 (R): N 121.829 121.829 120.599 1.230 RESID 90 (R): C 179.247 179.247 178.387 0.860 RESID 90 (R): CA 58.444 58.444 58.587 -0.143 RESID 90 (R): CB 29.532 29.532 29.139 0.393 RESID 90 (R): H 7.907 7.907 7.389 0.518 RESID 91 (M): N 117.124 117.124 117.484 -0.360 RESID 91 (M): C 177.504 177.504 177.971 -0.467 RESID 91 (M): CA 57.152 57.152 60.070 -2.918 RESID 91 (M): CB 32.510 32.510 31.777 0.732 RESID 91 (M): H 7.930 7.930 7.798 0.132 RESID 92 (T): N 108.478 108.478 114.492 -6.014 RESID 92 (T): C 176.367 176.367 176.097 0.270 RESID 92 (T): CA 63.564 63.564 65.310 -1.746 RESID 92 (T): H 7.847 7.847 7.551 0.296 RESID 93 (S): N 117.950 117.950 117.196 0.754 RESID 93 (S): C 176.552 176.552 176.444 0.108 RESID 93 (S): CA 60.821 60.821 61.499 -0.679 RESID 93 (S): CB 63.311 63.311 63.366 -0.055 RESID 93 (S): H 7.732 7.732 7.713 0.019 RESID 94 (G): N 111.265 111.265 107.984 3.281 RESID 94 (G): C 175.198 175.198 174.101 1.097 RESID 94 (G): CA 46.021 46.021 45.212 0.809 RESID 94 (G): H 8.419 8.419 8.165 0.254 RESID 95 (L): N 121.019 121.019 119.368 1.651 RESID 95 (L): C 177.810 177.810 175.632 2.178 RESID 95 (L): CA 56.012 56.012 56.095 -0.083 RESID 95 (L): CB 42.122 42.122 42.265 -0.143 RESID 95 (L): H 7.849 7.849 7.500 0.349 RESID 96 (S): N 115.465 115.465 116.746 -1.281 RESID 96 (S): C 175.543 175.543 173.880 1.663 RESID 96 (S): CA 60.151 60.151 57.432 2.719 RESID 96 (S): H 8.349 8.349 8.308 0.041 RESID 97 (W): N 121.711 121.711 120.451 1.260 RESID 97 (W): C 176.973 176.973 176.200 0.773 RESID 97 (W): CA 58.250 58.250 58.987 -0.737 RESID 97 (W): CB 28.899 28.899 28.752 0.147 RESID 97 (W): H 7.723 7.723 7.772 -0.049 RESID 98 (K): N 119.868 119.868 119.125 0.743 RESID 98 (K): C 178.021 178.021 175.532 2.489 RESID 98 (K): CA 56.340 56.340 57.616 -1.276 RESID 98 (K): CB 31.933 31.933 30.290 1.643 RESID 98 (K): H 7.855 7.855 8.417 -0.562 RESID 99 (I): N 120.044 120.044 112.911 7.133 RESID 99 (I): C 176.769 176.769 176.133 0.636 RESID 99 (I): CA 62.758 62.758 62.083 0.675 RESID 99 (I): CB 37.809 37.809 39.815 -2.006 RESID 99 (I): H 8.069 8.069 7.821 0.248 RESID 100 (Q): C 176.315 176.315 175.210 1.105 RESID 100 (Q): CA 57.486 57.486 55.968 1.518 RESID 101 (T): N 109.873 109.873 115.971 -6.098 RESID 101 (T): C 174.664 174.664 173.389 1.275 RESID 101 (T): CA 61.709 61.709 62.420 -0.712 RESID 101 (T): CB 69.290 69.290 69.474 -0.184 RESID 101 (T): H 7.508 7.508 8.091 -0.583 RESID 102 (L): N 124.434 124.434 122.545 1.889 RESID 102 (L): C 174.681 174.681 174.308 0.373 RESID 102 (L): CA 53.063 53.063 53.272 -0.208 RESID 102 (L): CB 41.139 41.139 41.890 -0.751 RESID 102 (L): H 7.569 7.569 8.156 -0.587 RESID 103 (P): C 178.076 178.076 175.880 2.196 RESID 103 (P): CA 62.570 62.570 63.349 -0.779 RESID 103 (P): CB 31.534 31.534 32.458 -0.924 RESID 104 (S): N 119.929 119.929 114.711 5.218 RESID 104 (S): C 176.432 176.432 173.977 2.455 RESID 104 (S): CA 61.976 61.976 58.486 3.490 RESID 104 (S): CB 63.611 63.611 62.983 0.628 RESID 104 (S): H 8.784 8.784 8.566 0.218 RESID 105 (F): N 119.519 119.519 125.393 -5.874 RESID 105 (F): C 176.852 176.852 173.989 2.863 RESID 105 (F): CA 60.162 60.162 55.516 4.646 RESID 105 (F): CB 38.455 38.455 37.900 0.555 RESID 105 (F): H 8.620 8.620 8.360 0.260 RESID 106 (F): N 118.809 118.809 116.709 2.100 RESID 106 (F): C 176.741 176.741 175.619 1.122 RESID 106 (F): CA 61.421 61.421 57.428 3.993 RESID 106 (F): CB 38.788 38.788 35.304 3.484 RESID 106 (F): H 7.519 7.519 7.538 -0.019 RESID 107 (F): N 117.382 117.382 121.607 -4.225 RESID 107 (F): C 177.771 177.771 177.252 0.519 RESID 107 (F): CA 61.099 61.099 62.133 -1.034 RESID 107 (F): CB 38.677 38.677 38.751 -0.074 RESID 107 (F): H 7.903 7.903 8.337 -0.434 RESID 108 (G): N 105.340 105.340 104.698 0.642 RESID 108 (G): C 174.574 174.574 176.062 -1.488 RESID 108 (G): CA 47.508 47.508 47.121 0.387 RESID 108 (G): H 8.351 8.351 8.656 -0.305 RESID 109 (M): N 119.831 119.831 121.169 -1.338 RESID 109 (M): C 177.522 177.522 178.482 -0.960 RESID 109 (M): CA 58.658 58.658 58.779 -0.121 RESID 109 (M): CB 32.106 32.106 32.533 -0.428 RESID 109 (M): H 7.919 7.919 7.893 0.026 RESID 110 (L): N 119.908 119.908 117.807 2.101 RESID 110 (L): C 178.170 178.170 178.707 -0.537 RESID 110 (L): CA 57.941 57.941 57.403 0.538 RESID 110 (L): CB 41.055 41.055 40.666 0.389 RESID 110 (L): H 7.744 7.744 7.780 -0.036 RESID 111 (L): N 116.594 116.594 116.826 -0.232 RESID 111 (L): C 178.960 178.960 178.348 0.612 RESID 111 (L): CA 57.366 57.366 57.804 -0.438 RESID 111 (L): CB 40.259 40.259 40.812 -0.553 RESID 111 (L): H 7.732 7.732 7.384 0.348 RESID 112 (A): N 121.020 121.020 121.289 -0.269 RESID 112 (A): C 178.700 178.700 178.803 -0.103 RESID 112 (A): CA 55.432 55.432 54.428 1.004 RESID 112 (A): CB 18.214 18.214 17.946 0.268 RESID 112 (A): H 8.121 8.121 7.283 0.838 RESID 113 (F): N 118.369 118.369 116.933 1.436 RESID 113 (F): C 176.091 176.091 177.549 -1.458 RESID 113 (F): CA 61.388 61.388 60.812 0.576 RESID 113 (F): CB 39.688 39.688 38.445 1.243 RESID 113 (F): H 8.237 8.237 7.065 1.172 RESID 114 (L): N 114.214 114.214 119.451 -5.237 RESID 114 (L): C 177.038 177.038 178.175 -1.137 RESID 114 (L): CA 56.358 56.358 57.304 -0.946 RESID 114 (L): CB 42.716 42.716 42.081 0.634 RESID 114 (L): H 7.576 7.576 7.378 0.198 RESID 115 (W): N 112.667 112.667 116.189 -3.522 RESID 115 (W): C 180.163 180.163 177.757 2.406 RESID 115 (W): CA 55.930 55.930 58.959 -3.029 RESID 115 (W): H 8.542 8.542 7.161 1.381 RESID 116 (L): N 122.144 122.144 121.663 0.481 RESID 116 (L): C 175.953 175.953 176.664 -0.711 RESID 116 (L): CA 59.924 59.924 58.127 1.798 RESID 116 (L): CB 39.097 39.097 40.130 -1.033 RESID 116 (L): H 8.996 8.996 7.230 1.766 RESID 117 (P): C 174.220 174.220 177.197 -2.977 RESID 117 (P): CA 66.300 66.300 63.950 2.350 RESID 118 (A): N 110.603 110.603 119.499 -8.896 RESID 118 (A): C 177.162 177.162 178.554 -1.392 RESID 118 (A): CA 52.670 52.670 53.688 -1.018 RESID 118 (A): CB 18.853 18.853 19.497 -0.644 RESID 118 (A): H 6.633 6.633 7.667 -1.034 RESID 119 (I): N 113.492 113.492 114.874 -1.382 RESID 119 (I): CA 63.703 63.703 64.238 -0.535 RESID 119 (I): CB 39.605 39.605 37.397 2.208 RESID 119 (I): H 7.693 7.693 8.532 -0.839 RESID 121 (P): C 178.089 178.089 178.775 -0.686 RESID 121 (P): CA 66.004 66.004 66.252 -0.249 RESID 122 (F): N 113.797 113.797 117.908 -4.111 RESID 122 (F): C 177.713 177.713 177.100 0.613 RESID 122 (F): CA 61.566 61.566 59.511 2.055 RESID 122 (F): CB 38.983 38.983 38.588 0.395 RESID 122 (F): H 6.846 6.846 8.100 -1.254 RESID 123 (A): N 121.512 121.512 121.184 0.328 RESID 123 (A): C 179.318 179.318 179.801 -0.483 RESID 123 (A): CA 54.975 54.975 55.248 -0.274 RESID 123 (A): CB 17.881 17.881 18.081 -0.200 RESID 123 (A): H 8.411 8.411 8.586 -0.175 RESID 124 (G): N 104.093 104.093 107.054 -2.961 RESID 124 (G): C 175.410 175.410 176.083 -0.673 RESID 124 (G): CA 47.370 47.370 46.783 0.587 RESID 124 (G): H 8.455 8.455 7.960 0.495 RESID 125 (I): N 121.895 121.895 121.086 0.809 RESID 125 (I): C 178.329 178.329 177.378 0.951 RESID 125 (I): CA 64.412 64.412 64.177 0.235 RESID 125 (I): H 7.954 7.954 7.836 0.118 RESID 126 (A): N 122.768 122.768 123.023 -0.255 RESID 126 (A): C 180.341 180.341 179.414 0.927 RESID 126 (A): CA 55.266 55.266 55.509 -0.243 RESID 126 (A): CB 18.226 18.226 18.011 0.215 RESID 126 (A): H 8.142 8.142 7.781 0.361 RESID 127 (I): N 116.752 116.752 118.261 -1.509 RESID 127 (I): C 177.993 177.993 177.895 0.098 RESID 127 (I): CA 63.877 63.877 64.151 -0.274 RESID 127 (I): CB 37.657 37.657 37.468 0.189 RESID 127 (I): H 8.335 8.335 7.689 0.646 RESID 128 (S): N 116.351 116.351 114.253 2.098 RESID 128 (S): C 175.796 175.796 176.368 -0.572 RESID 128 (S): CA 61.818 61.818 61.544 0.275 RESID 128 (S): H 7.939 7.939 7.811 0.128 RESID 129 (Q): N 118.082 118.082 120.125 -2.043 RESID 129 (Q): C 177.419 177.419 178.122 -0.703 RESID 129 (Q): CA 57.106 57.106 58.411 -1.305 RESID 129 (Q): CB 28.631 28.631 28.836 -0.205 RESID 129 (Q): H 7.943 7.943 7.629 0.314 RESID 130 (T): N 113.484 113.484 112.702 0.782 RESID 130 (T): C 175.627 175.627 175.566 0.061 RESID 130 (T): CA 63.758 63.758 65.538 -1.780 RESID 130 (T): CB 69.182 69.182 68.980 0.202 RESID 130 (T): H 7.686 7.686 7.543 0.143 RESID 131 (L): N 121.347 121.347 120.787 0.560 RESID 131 (L): C 177.522 177.522 177.973 -0.451 RESID 131 (L): CA 56.307 56.307 56.035 0.272 RESID 131 (L): CB 41.711 41.711 41.287 0.424 RESID 131 (L): H 8.071 8.071 7.494 0.577 RESID 132 (L): N 118.162 118.162 121.153 -2.991 RESID 132 (L): C 177.461 177.461 177.775 -0.314 RESID 132 (L): CA 55.264 55.264 56.742 -1.478 RESID 132 (L): CB 41.613 41.613 41.666 -0.054 RESID 132 (L): H 7.810 7.810 7.731 0.079 RESID 133 (S): N 114.244 114.244 113.190 1.054 RESID 133 (S): C 174.363 174.363 173.484 0.879 RESID 133 (S): CA 59.019 59.019 58.824 0.195 RESID 133 (S): CB 64.634 64.634 63.791 0.843 RESID 133 (S): H 7.829 7.829 8.223 -0.394 RESID 134 (E): N 120.151 120.151 121.661 -1.510 RESID 134 (E): C 175.935 175.935 174.853 1.082 RESID 134 (E): CA 56.301 56.301 55.550 0.751 RESID 134 (E): CB 30.129 30.129 31.628 -1.499 RESID 134 (E): H 8.054 8.054 8.482 -0.428 RESID 135 (N): N 118.890 118.890 123.564 -4.674 RESID 135 (N): C 174.272 174.272 173.712 0.560 RESID 135 (N): CA 51.390 51.390 51.864 -0.474 RESID 135 (N): CB 39.129 39.129 39.252 -0.123 RESID 135 (N): H 8.305 8.305 8.071 0.234 RESID 136 (P): C 177.960 177.960 178.257 -0.297 RESID 136 (P): CA 64.530 64.530 65.273 -0.743 RESID 136 (P): CB 31.809 31.809 32.157 -0.348 RESID 137 (L): N 117.735 117.735 117.601 0.134 RESID 137 (L): C 179.217 179.217 178.462 0.755 RESID 137 (L): CA 57.039 57.039 58.207 -1.168 RESID 137 (L): CB 40.799 40.799 41.328 -0.529 RESID 137 (L): H 8.248 8.248 8.041 0.207 RESID 138 (V): N 119.589 119.589 116.532 3.057 RESID 138 (V): C 177.894 177.894 176.932 0.962 RESID 138 (V): CA 64.727 64.727 65.347 -0.620 RESID 138 (V): CB 31.347 31.347 31.010 0.337 RESID 138 (V): H 7.483 7.483 7.272 0.211 RESID 139 (M): N 119.431 119.431 119.605 -0.174 RESID 139 (M): C 177.988 177.988 179.014 -1.026 RESID 139 (M): CA 57.403 57.403 59.418 -2.015 RESID 139 (M): CB 31.709 31.709 32.403 -0.694 RESID 139 (M): H 7.837 7.837 7.525 0.312 RESID 140 (L): N 119.686 119.686 119.953 -0.267 RESID 140 (L): C 177.916 177.916 178.804 -0.888 RESID 140 (L): CA 56.877 56.877 58.371 -1.494 RESID 140 (L): CB 41.491 41.491 41.344 0.147 RESID 140 (L): H 7.926 7.926 8.370 -0.444 RESID 141 (S): N 114.167 114.167 115.285 -1.118 RESID 141 (S): C 176.030 176.030 177.225 -1.195 RESID 141 (S): CA 60.425 60.425 61.489 -1.064 RESID 141 (S): CB 63.956 63.956 63.369 0.587 RESID 141 (S): H 7.757 7.757 8.091 -0.334 RESID 142 (Y): N 121.679 121.679 121.109 0.570 RESID 142 (Y): C 177.659 177.659 178.286 -0.627 RESID 142 (Y): CA 59.673 59.673 58.325 1.348 RESID 142 (Y): CB 38.079 38.079 37.472 0.607 RESID 142 (Y): H 7.965 7.965 8.970 -1.005 RESID 143 (G): N 107.396 107.396 107.271 0.125 RESID 143 (G): C 174.877 174.877 175.814 -0.937 RESID 143 (G): CA 46.343 46.343 47.801 -1.458 RESID 143 (G): H 8.177 8.177 8.507 -0.330 RESID 144 (L): N 120.477 120.477 121.169 -0.692 RESID 144 (L): C 178.504 178.504 178.634 -0.130 RESID 144 (L): CA 56.270 56.270 57.495 -1.225 RESID 144 (L): CB 41.662 41.662 40.960 0.702 RESID 144 (L): H 8.055 8.055 7.403 0.652 RESID 145 (G): N 106.847 106.847 107.087 -0.240 RESID 145 (G): C 175.375 175.375 175.816 -0.441 RESID 145 (G): CA 45.582 45.582 46.820 -1.238 RESID 145 (G): H 8.066 8.066 7.624 0.442 RESID 146 (M): N 120.376 120.376 122.075 -1.699 RESID 146 (M): C 176.663 176.663 178.140 -1.477 RESID 146 (M): CA 57.030 57.030 58.013 -0.983 RESID 146 (M): CB 30.720 30.720 32.168 -1.448 RESID 146 (M): H 8.157 8.157 8.691 -0.534 RESID 147 (A): N 123.038 123.038 120.987 2.051 RESID 147 (A): C 178.917 178.917 179.391 -0.474 RESID 147 (A): CA 54.201 54.201 55.240 -1.039 RESID 147 (A): CB 18.810 18.810 18.191 0.619 RESID 147 (A): H 8.336 8.336 8.212 0.124 RESID 148 (V): N 117.795 117.795 115.337 2.458 RESID 148 (V): C 176.891 176.891 177.825 -0.934 RESID 148 (V): CA 64.157 64.157 65.799 -1.642 RESID 148 (V): CB 31.529 31.529 31.171 0.358 RESID 148 (V): H 7.908 7.908 7.375 0.533 RESID 149 (T): N 116.069 116.069 117.214 -1.145 RESID 149 (T): C 176.054 176.054 176.472 -0.418 RESID 149 (T): CA 63.308 63.308 67.706 -4.398 RESID 149 (T): H 7.414 7.414 7.449 -0.035 RESID 150 (I): N 121.971 121.971 120.570 1.401 RESID 150 (I): C 177.715 177.715 177.267 0.448 RESID 150 (I): CA 64.319 64.319 64.818 -0.499 RESID 150 (I): CB 36.628 36.628 37.714 -1.086 RESID 150 (I): H 8.772 8.772 8.028 0.744 RESID 151 (A): N 122.272 122.272 121.191 1.081 RESID 151 (A): C 180.370 180.370 179.161 1.209 RESID 151 (A): CA 55.336 55.336 55.169 0.167 RESID 151 (A): CB 18.107 18.107 17.945 0.162 RESID 151 (A): H 8.163 8.163 7.601 0.562 RESID 152 (A): N 120.648 120.648 121.111 -0.463 RESID 152 (A): C 181.019 181.019 179.831 1.188 RESID 152 (A): CA 54.944 54.944 54.611 0.333 RESID 152 (A): CB 18.963 18.963 18.455 0.508 RESID 152 (A): H 7.877 7.877 7.514 0.363 RESID 153 (V): N 119.372 119.372 119.511 -0.139 RESID 153 (V): C 178.197 178.197 177.569 0.628 RESID 153 (V): CA 66.289 66.289 65.017 1.272 RESID 153 (V): CB 30.770 30.770 31.656 -0.886 RESID 153 (V): H 8.118 8.118 7.521 0.597 RESID 154 (F): N 120.362 120.362 119.849 0.513 RESID 154 (F): C 177.733 177.733 177.046 0.687 RESID 154 (F): CA 61.412 61.412 61.447 -0.035 RESID 154 (F): CB 38.465 38.465 38.786 -0.321 RESID 154 (F): H 8.508 8.508 7.977 0.531 RESID 155 (K): N 118.894 118.894 118.939 -0.045 RESID 155 (K): C 179.940 179.940 178.552 1.388 RESID 155 (K): CA 58.969 58.969 59.202 -0.233 RESID 155 (K): CB 31.725 31.725 32.166 -0.441 RESID 155 (K): H 8.035 8.035 7.684 0.351 RESID 156 (M): N 118.853 118.853 117.024 1.829 RESID 156 (M): C 179.245 179.245 177.635 1.610 RESID 156 (M): CA 58.518 58.518 57.157 1.361 RESID 156 (M): CB 31.912 31.912 30.839 1.073 RESID 156 (M): H 8.014 8.014 7.437 0.577 RESID 157 (G): N 108.239 108.239 106.633 1.606 RESID 157 (G): C 174.637 174.637 175.134 -0.497 RESID 157 (G): CA 47.204 47.204 46.670 0.534 RESID 157 (G): H 8.614 8.614 7.675 0.939 RESID 158 (E): N 122.902 122.902 120.230 2.672 RESID 158 (E): C 177.851 177.851 176.203 1.648 RESID 158 (E): CA 60.203 60.203 55.733 4.470 RESID 158 (E): CB 28.870 28.870 31.344 -2.474 RESID 158 (E): H 8.550 8.550 7.692 0.858 RESID 159 (K): N 117.932 117.932 121.453 -3.521 RESID 159 (K): C 179.529 179.529 176.928 2.601 RESID 159 (K): CA 59.419 59.419 55.779 3.640 RESID 159 (K): CB 31.759 31.759 32.312 -0.553 RESID 159 (K): H 7.641 7.641 8.413 -0.772 RESID 160 (F): N 120.614 120.614 128.746 -8.132 RESID 160 (F): C 178.511 178.511 175.014 3.497 RESID 160 (F): CA 61.580 61.580 56.302 5.278 RESID 160 (F): CB 39.909 39.909 37.450 2.459 RESID 160 (F): H 8.026 8.026 9.052 -1.026 RESID 161 (V): N 119.870 119.870 118.575 1.295 RESID 161 (V): C 177.347 177.347 175.129 2.218 RESID 161 (V): CA 66.121 66.121 63.589 2.532 RESID 161 (V): CB 30.935 30.935 31.751 -0.816 RESID 161 (V): H 8.628 8.628 8.133 0.495 RESID 162 (K): N 116.237 116.237 121.840 -5.603 RESID 162 (K): C 179.197 179.197 176.247 2.950 RESID 162 (K): CA 60.037 60.037 58.214 1.823 RESID 162 (K): CB 31.333 31.333 32.691 -1.359 RESID 162 (K): H 7.843 7.843 8.570 -0.727 RESID 163 (A): N 119.197 119.197 116.875 2.322 RESID 163 (A): C 178.635 178.635 175.166 3.469 RESID 163 (A): CA 53.681 53.681 51.550 2.131 RESID 163 (A): CB 19.586 19.586 18.762 0.824 RESID 163 (A): H 7.630 7.630 7.673 -0.043 RESID 164 (N): N 115.956 115.956 117.073 -1.117 RESID 164 (N): C 175.556 175.556 175.632 -0.076 RESID 164 (N): CA 52.267 52.267 53.565 -1.298 RESID 164 (N): CB 39.148 39.148 38.448 0.700 RESID 164 (N): H 7.326 7.326 8.315 -0.989 RESID 165 (F): N 121.612 121.612 123.386 -1.774 RESID 165 (F): C 177.069 177.069 176.266 0.803 RESID 165 (F): CA 62.921 62.921 61.439 1.482 RESID 165 (F): CB 39.427 39.427 38.995 0.432 RESID 165 (F): H 7.408 7.408 8.897 -1.489 RESID 166 (Q): N 117.147 117.147 117.537 -0.390 RESID 166 (Q): C 178.922 178.922 178.209 0.713 RESID 166 (Q): CA 59.262 59.262 58.369 0.893 RESID 166 (Q): CB 26.811 26.811 27.406 -0.595 RESID 166 (Q): H 8.605 8.605 8.449 0.156 RESID 167 (L): N 121.946 121.946 119.929 2.017 RESID 167 (L): C 178.863 178.863 178.206 0.657 RESID 167 (L): CA 58.039 58.039 57.440 0.599 RESID 167 (L): CB 41.130 41.130 41.910 -0.780 RESID 167 (L): H 7.892 7.892 7.314 0.578 RESID 168 (I): N 118.751 118.751 117.300 1.451 RESID 168 (I): C 179.908 179.908 177.620 2.288 RESID 168 (I): CA 63.886 63.886 64.710 -0.824 RESID 168 (I): CB 36.170 36.170 37.882 -1.712 RESID 168 (I): H 8.065 8.065 7.277 0.788 RESID 169 (R): N 125.851 125.851 118.429 7.422 RESID 169 (R): C 177.579 177.579 177.700 -0.121 RESID 169 (R): CA 60.306 60.306 59.582 0.724 RESID 169 (R): CB 29.224 29.224 30.036 -0.812 RESID 169 (R): H 8.995 8.995 7.746 1.249 RESID 170 (K): N 119.586 119.586 118.111 1.475 RESID 170 (K): C 178.584 178.584 178.330 0.254 RESID 170 (K): CA 60.293 60.293 58.991 1.302 RESID 170 (K): CB 32.530 32.530 31.249 1.281 RESID 170 (K): H 7.663 7.663 7.552 0.111 RESID 171 (V): N 118.348 118.348 119.291 -0.943 RESID 171 (V): C 177.478 177.478 177.465 0.013 RESID 171 (V): CA 66.641 66.641 66.280 0.361 RESID 171 (V): CB 31.565 31.565 31.337 0.228 RESID 171 (V): H 8.515 8.515 7.486 1.029 RESID 172 (T): N 115.172 115.172 115.176 -0.004 RESID 172 (T): C 176.320 176.320 176.110 0.210 RESID 172 (T): H 8.416 8.416 7.600 0.816 RESID 173 (G): N 108.801 108.801 108.109 0.692 RESID 173 (G): C 174.138 174.138 175.091 -0.953 RESID 173 (G): CA 47.769 47.769 46.883 0.886 RESID 173 (G): H 8.505 8.505 7.560 0.945 RESID 174 (A): N 123.573 123.573 124.355 -0.782 RESID 174 (A): C 178.782 178.782 179.610 -0.828 RESID 174 (A): CA 55.604 55.604 54.777 0.827 RESID 174 (A): CB 18.778 18.778 18.265 0.513 RESID 174 (A): H 8.038 8.038 7.402 0.636 RESID 175 (I): N 118.501 118.501 118.706 -0.205 RESID 175 (I): C 178.247 178.247 178.186 0.061 RESID 175 (I): CA 65.412 65.412 63.418 1.994 RESID 175 (I): CB 37.671 37.671 36.641 1.030 RESID 175 (I): H 7.897 7.897 7.674 0.223 RESID 176 (V): N 120.104 120.104 120.313 -0.209 RESID 176 (V): C 177.945 177.945 178.102 -0.157 RESID 176 (V): CA 67.761 67.761 65.944 1.817 RESID 176 (V): CB 30.662 30.662 31.440 -0.778 RESID 176 (V): H 8.321 8.321 7.675 0.646 RESID 177 (L): N 118.561 118.561 120.346 -1.785 RESID 177 (L): C 178.563 178.563 179.349 -0.786 RESID 177 (L): CA 58.094 58.094 57.623 0.471 RESID 177 (L): CB 41.061 41.061 40.845 0.216 RESID 177 (L): H 8.097 8.097 7.410 0.687 RESID 178 (L): N 120.868 120.868 120.208 0.660 RESID 178 (L): C 178.524 178.524 178.148 0.376 RESID 178 (L): CA 57.767 57.767 58.455 -0.688 RESID 178 (L): CB 40.886 40.886 41.840 -0.954 RESID 178 (L): H 8.229 8.229 7.910 0.319 RESID 179 (Y): N 119.355 119.355 118.338 1.017 RESID 179 (Y): C 180.059 180.059 177.706 2.353 RESID 179 (Y): CA 63.844 63.844 61.868 1.976 RESID 179 (Y): CB 39.508 39.508 38.515 0.993 RESID 179 (Y): H 8.759 8.759 7.870 0.889 RESID 180 (L): N 118.984 118.984 118.695 0.289 RESID 180 (L): C 179.079 179.079 179.104 -0.025 RESID 180 (L): CA 58.879 58.879 57.736 1.143 RESID 180 (L): CB 41.899 41.899 41.372 0.527 RESID 180 (L): H 8.315 8.315 7.859 0.456 RESID 181 (A): N 121.826 121.826 122.056 -0.230 RESID 181 (A): C 180.009 180.009 178.837 1.172 RESID 181 (A): CA 55.700 55.700 54.952 0.748 RESID 181 (A): CB 17.713 17.713 18.530 -0.817 RESID 181 (A): H 8.480 8.480 8.104 0.376 RESID 182 (Y): N 118.039 118.039 117.250 0.789 RESID 182 (Y): CA 59.038 59.038 61.456 -2.418 RESID 182 (Y): H 8.856 8.856 7.701 1.155 RESID 183 (F): N 124.769 124.769 116.303 8.466 RESID 183 (F): CA 63.566 63.566 60.092 3.474 RESID 183 (F): H 9.764 9.764 7.562 2.202 N HA C CA CB H RESID 5 (F): 2.951 ----- ----- 0.995 1.605 1.705 RESID 6 (A): ----- ----- 0.276 0.796 -0.012 0.422 RESID 7 (L): -3.680 ----- 1.209 0.140 -1.587 0.830 RESID 8 (G): 3.899 ----- 0.068 -0.877 ----- 0.375 RESID 9 (I): 2.865 ----- 0.851 1.248 -1.061 0.231 RESID 10 (L): -2.173 ----- 1.074 0.043 -0.569 0.325 RESID 11 (S): -0.331 ----- ----- 0.269 0.101 0.457 RESID 12 (V): 0.331 ----- -0.525 -1.214 -0.197 0.313 RESID 13 (F): -3.989 ----- 1.789 -1.864 0.703 -0.464 RESID 14 (S): 1.415 ----- ----- ----- ----- 0.075 RESID 15 (P): ----- ----- 0.834 0.877 ----- ----- RESID 16 (A): 0.044 ----- 1.022 1.308 1.194 -0.147 RESID 17 (V): -6.410 ----- ----- -0.620 0.728 -0.891 RESID 18 (L): 0.320 ----- ----- 1.477 0.835 -0.002 RESID 19 (P): ----- ----- -1.034 0.359 ----- ----- RESID 20 (V): 0.314 ----- 1.279 -1.883 1.895 -0.623 RESID 21 (V): 2.529 ----- ----- 2.877 ----- -0.198 RESID 24 (I): ----- ----- -1.747 ----- ----- ----- RESID 25 (F): -1.890 ----- -0.441 1.230 ----- -0.717 RESID 26 (A): 0.403 ----- ----- ----- -0.493 0.315 RESID 27 (G): 0.296 ----- -0.036 0.183 ----- -0.017 RESID 28 (S): -1.733 ----- 1.677 0.167 -0.591 -0.323 RESID 34 (D): ----- ----- -0.722 -0.313 ----- ----- RESID 35 (A): -1.083 ----- -0.156 1.001 1.151 0.806 RESID 36 (F): -1.938 ----- -0.032 0.949 -0.008 0.739 RESID 37 (L): -0.413 ----- 1.215 0.924 -1.104 0.613 RESID 38 (I): -0.035 ----- 0.246 0.197 -1.851 0.390 RESID 39 (V): 1.765 ----- 2.350 0.822 -0.597 0.466 RESID 40 (A): 2.940 ----- -0.373 0.369 -0.966 1.617 RESID 41 (G): -0.565 ----- 0.259 0.245 ----- 0.727 RESID 42 (L): 6.457 ----- -0.583 0.809 0.995 0.471 RESID 46 (M): -0.156 ----- 1.094 -1.823 ----- 0.746 RESID 47 (L): -3.762 -0.260 0.545 0.061 0.085 0.833 RESID 48 (I): 0.791 ----- 1.816 1.412 0.606 0.606 RESID 49 (L): 3.602 ----- 1.302 1.661 -1.058 1.042 RESID 50 (G): 3.062 ----- 2.473 0.766 ----- 1.478 RESID 51 (Y): 4.411 ----- 2.626 5.168 -1.855 1.234 RESID 52 (T): -6.099 ----- 2.669 4.469 ----- 0.745 RESID 53 (A): -4.266 ----- 3.836 4.224 -0.770 0.670 RESID 54 (S): 2.942 ----- 2.053 -2.707 ----- -0.029 RESID 55 (L): 1.543 ----- 2.980 1.438 0.968 -0.261 RESID 56 (F): -10.166 ----- 1.817 2.321 -0.569 -1.077 RESID 57 (F): -2.273 ----- -0.310 0.659 2.076 0.060 RESID 58 (G): 1.075 ----- -1.329 -2.085 ----- -0.657 RESID 59 (F): 6.708 ----- 0.540 3.110 1.731 1.137 RESID 60 (F): -5.864 ----- 1.031 0.133 -0.854 0.506 RESID 61 (R): 0.414 ----- -0.296 1.450 -0.483 0.075 RESID 62 (V): -1.195 ----- -0.151 2.116 -1.098 0.413 RESID 63 (V): -1.550 ----- 0.038 0.990 0.099 0.274 RESID 64 (A): -1.277 ----- 0.426 1.410 0.565 0.782 RESID 65 (M): -0.657 ----- 0.023 -0.405 -0.808 0.611 RESID 66 (L): ----- ----- -0.110 0.693 ----- ----- RESID 67 (F): -0.766 ----- -0.189 2.577 2.350 0.903 RESID 68 (L): 0.070 ----- 0.532 0.952 -0.220 0.624 RESID 71 (F): 1.307 ----- -0.663 0.263 ----- 0.891 RESID 72 (A): -2.603 ----- -0.443 0.452 -0.461 -0.295 RESID 73 (L): -4.299 ----- 1.781 0.319 0.158 0.417 RESID 74 (I): 1.713 ----- 0.077 1.430 0.507 0.729 RESID 75 (L): -1.728 ----- -1.353 -0.794 0.093 0.584 RESID 76 (L): -2.101 ----- -1.785 -2.485 0.587 -0.322 RESID 77 (S): 1.893 ----- 0.115 -0.980 1.398 -0.293 RESID 78 (D): 1.666 ----- 0.368 -0.654 -0.783 0.851 RESID 79 (E): -4.113 ----- 0.358 0.039 0.611 -0.131 RESID 80 (L): -1.977 ----- 1.602 -1.626 1.148 -0.484 RESID 81 (D): 4.719 ----- 2.963 1.476 0.354 0.133 RESID 82 (E): 6.116 ----- 1.982 2.661 -1.342 0.207 RESID 83 (K): -0.370 ----- 1.549 1.662 -2.578 0.829 RESID 84 (V): 0.106 ----- 0.252 -0.876 0.390 -0.312 RESID 85 (S): -0.442 ----- 0.717 0.443 0.652 -0.282 RESID 86 (I): 0.178 ----- 0.981 0.358 -0.340 0.195 RESID 87 (F): 0.171 ----- 0.876 -0.359 0.052 -0.994 RESID 88 (A): 0.375 ----- 0.472 0.523 0.788 0.444 RESID 89 (S): -0.546 ----- 0.662 -0.293 0.489 0.461 RESID 90 (R): 1.230 ----- 0.860 -0.143 0.393 0.518 RESID 91 (M): -0.360 ----- -0.467 -2.918 0.732 0.132 RESID 92 (T): -6.014 ----- 0.270 -1.746 ----- 0.296 RESID 93 (S): 0.754 ----- 0.108 -0.679 -0.055 0.019 RESID 94 (G): 3.281 ----- 1.097 0.809 ----- 0.254 RESID 95 (L): 1.651 ----- 2.178 -0.083 -0.143 0.349 RESID 96 (S): -1.281 ----- 1.663 2.719 ----- 0.041 RESID 97 (W): 1.260 ----- 0.773 -0.737 0.147 -0.049 RESID 98 (K): 0.743 ----- 2.489 -1.276 1.643 -0.562 RESID 99 (I): 7.133 ----- 0.636 0.675 -2.006 0.248 RESID 100 (Q): ----- ----- 1.105 1.518 ----- ----- RESID 101 (T): -6.098 ----- 1.275 -0.712 -0.184 -0.583 RESID 102 (L): 1.889 ----- 0.373 -0.208 -0.751 -0.587 RESID 103 (P): ----- ----- 2.196 -0.779 -0.924 ----- RESID 104 (S): 5.218 ----- 2.455 3.490 0.628 0.218 RESID 105 (F): -5.874 ----- 2.863 4.646 0.555 0.260 RESID 106 (F): 2.100 ----- 1.122 3.993 3.484 -0.019 RESID 107 (F): -4.225 ----- 0.519 -1.034 -0.074 -0.434 RESID 108 (G): 0.642 ----- -1.488 0.387 ----- -0.305 RESID 109 (M): -1.338 ----- -0.960 -0.121 -0.428 0.026 RESID 110 (L): 2.101 ----- -0.537 0.538 0.389 -0.036 RESID 111 (L): -0.232 ----- 0.612 -0.438 -0.553 0.348 RESID 112 (A): -0.269 ----- -0.103 1.004 0.268 0.838 RESID 113 (F): 1.436 ----- -1.458 0.576 1.243 1.172 RESID 114 (L): -5.237 ----- -1.137 -0.946 0.634 0.198 RESID 115 (W): -3.522 ----- 2.406 -3.029 ----- 1.381 RESID 116 (L): 0.481 ----- -0.711 1.798 -1.033 1.766 RESID 117 (P): ----- ----- -2.977 2.350 ----- ----- RESID 118 (A): -8.896 ----- -1.392 -1.018 -0.644 -1.034 RESID 119 (I): -1.382 ----- ----- -0.535 2.208 -0.839 RESID 121 (P): ----- ----- -0.686 -0.249 ----- ----- RESID 122 (F): -4.111 ----- 0.613 2.055 0.395 -1.254 RESID 123 (A): 0.328 ----- -0.483 -0.274 -0.200 -0.175 RESID 124 (G): -2.961 ----- -0.673 0.587 ----- 0.495 RESID 125 (I): 0.809 ----- 0.951 0.235 ----- 0.118 RESID 126 (A): -0.255 ----- 0.927 -0.243 0.215 0.361 RESID 127 (I): -1.509 ----- 0.098 -0.274 0.189 0.646 RESID 128 (S): 2.098 ----- -0.572 0.275 ----- 0.128 RESID 129 (Q): -2.043 ----- -0.703 -1.305 -0.205 0.314 RESID 130 (T): 0.782 ----- 0.061 -1.780 0.202 0.143 RESID 131 (L): 0.560 ----- -0.451 0.272 0.424 0.577 RESID 132 (L): -2.991 ----- -0.314 -1.478 -0.054 0.079 RESID 133 (S): 1.054 ----- 0.879 0.195 0.843 -0.394 RESID 134 (E): -1.510 ----- 1.082 0.751 -1.499 -0.428 RESID 135 (N): -4.674 ----- 0.560 -0.474 -0.123 0.234 RESID 136 (P): ----- ----- -0.297 -0.743 -0.348 ----- RESID 137 (L): 0.134 ----- 0.755 -1.168 -0.529 0.207 RESID 138 (V): 3.057 ----- 0.962 -0.620 0.337 0.211 RESID 139 (M): -0.174 ----- -1.026 -2.015 -0.694 0.312 RESID 140 (L): -0.267 ----- -0.888 -1.494 0.147 -0.444 RESID 141 (S): -1.118 ----- -1.195 -1.064 0.587 -0.334 RESID 142 (Y): 0.570 ----- -0.627 1.348 0.607 -1.005 RESID 143 (G): 0.125 ----- -0.937 -1.458 ----- -0.330 RESID 144 (L): -0.692 ----- -0.130 -1.225 0.702 0.652 RESID 145 (G): -0.240 ----- -0.441 -1.238 ----- 0.442 RESID 146 (M): -1.699 ----- -1.477 -0.983 -1.448 -0.534 RESID 147 (A): 2.051 ----- -0.474 -1.039 0.619 0.124 RESID 148 (V): 2.458 ----- -0.934 -1.642 0.358 0.533 RESID 149 (T): -1.145 ----- -0.418 -4.398 ----- -0.035 RESID 150 (I): 1.401 ----- 0.448 -0.499 -1.086 0.744 RESID 151 (A): 1.081 ----- 1.209 0.167 0.162 0.562 RESID 152 (A): -0.463 ----- 1.188 0.333 0.508 0.363 RESID 153 (V): -0.139 ----- 0.628 1.272 -0.886 0.597 RESID 154 (F): 0.513 ----- 0.687 -0.035 -0.321 0.531 RESID 155 (K): -0.045 ----- 1.388 -0.233 -0.441 0.351 RESID 156 (M): 1.829 ----- 1.610 1.361 1.073 0.577 RESID 157 (G): 1.606 ----- -0.497 0.534 ----- 0.939 RESID 158 (E): 2.672 ----- 1.648 4.470 -2.474 0.858 RESID 159 (K): -3.521 ----- 2.601 3.640 -0.553 -0.772 RESID 160 (F): -8.132 ----- 3.497 5.278 2.459 -1.026 RESID 161 (V): 1.295 ----- 2.218 2.532 -0.816 0.495 RESID 162 (K): -5.603 ----- 2.950 1.823 -1.359 -0.727 RESID 163 (A): 2.322 ----- 3.469 2.131 0.824 -0.043 RESID 164 (N): -1.117 ----- -0.076 -1.298 0.700 -0.989 RESID 165 (F): -1.774 ----- 0.803 1.482 0.432 -1.489 RESID 166 (Q): -0.390 ----- 0.713 0.893 -0.595 0.156 RESID 167 (L): 2.017 ----- 0.657 0.599 -0.780 0.578 RESID 168 (I): 1.451 ----- 2.288 -0.824 -1.712 0.788 RESID 169 (R): 7.422 ----- -0.121 0.724 -0.812 1.249 RESID 170 (K): 1.475 ----- 0.254 1.302 1.281 0.111 RESID 171 (V): -0.943 ----- 0.013 0.361 0.228 1.029 RESID 172 (T): -0.004 ----- 0.210 ----- ----- 0.816 RESID 173 (G): 0.692 ----- -0.953 0.886 ----- 0.945 RESID 174 (A): -0.782 ----- -0.828 0.827 0.513 0.636 RESID 175 (I): -0.205 ----- 0.061 1.994 1.030 0.223 RESID 176 (V): -0.209 ----- -0.157 1.817 -0.778 0.646 RESID 177 (L): -1.785 ----- -0.786 0.471 0.216 0.687 RESID 178 (L): 0.660 ----- 0.376 -0.688 -0.954 0.319 RESID 179 (Y): 1.017 ----- 2.353 1.976 0.993 0.889 RESID 180 (L): 0.289 ----- -0.025 1.143 0.527 0.456 RESID 181 (A): -0.230 ----- 1.172 0.748 -0.817 0.376 RESID 182 (Y): 0.789 ----- ----- -2.418 ----- 1.155 RESID 183 (F): 8.466 ----- ----- 3.474 ----- 2.202 DATA CS_STAT_INFO N RMS: 2.966 ppm Count: 156 Average Difference: 0.179 +/- 2.970 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 1 Average Difference: 0.260 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.314 ppm Count: 157 Average Difference: -0.501 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 1.666 ppm Count: 163 Average Difference: -0.404 +/- 1.622 ppm DATA CS_STAT_INFO CB RMS: 0.999 ppm Count: 131 Average Difference: -0.044 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 157 Average Difference: -0.251 +/- 0.625 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 123.902 -2.369 RESID 4 (A): C 177.632 177.632 178.647 -1.015 RESID 4 (A): CA 55.117 55.117 55.073 0.044 RESID 4 (A): CB 18.448 18.448 18.183 0.265 RESID 4 (A): H 7.977 7.977 8.405 -0.428 RESID 5 (F): N 119.988 119.988 119.732 0.256 RESID 5 (F): CA 60.759 60.759 60.607 0.152 RESID 5 (F): CB 39.221 39.221 38.806 0.415 RESID 5 (F): H 8.210 8.210 8.304 -0.094 RESID 6 (A): C 179.794 179.794 179.505 0.289 RESID 6 (A): CA 55.619 55.619 54.783 0.836 RESID 6 (A): CB 17.911 17.911 17.914 -0.003 RESID 6 (A): H 8.417 8.417 8.332 0.085 RESID 7 (L): N 115.852 115.852 117.433 -1.581 RESID 7 (L): C 180.196 180.196 179.336 0.860 RESID 7 (L): CA 57.528 57.528 57.313 0.215 RESID 7 (L): CB 40.060 40.060 41.136 -1.076 RESID 7 (L): H 8.741 8.741 7.724 1.017 RESID 8 (G): N 110.199 110.199 107.619 2.580 RESID 8 (G): C 176.430 176.430 176.136 0.294 RESID 8 (G): CA 46.960 46.960 47.172 -0.212 RESID 8 (G): H 8.179 8.179 7.608 0.571 RESID 9 (I): N 122.346 122.346 123.212 -0.866 RESID 9 (I): C 178.143 178.143 177.184 0.959 RESID 9 (I): CA 65.048 65.048 62.356 2.692 RESID 9 (I): CB 36.841 36.841 37.021 -0.180 RESID 9 (I): H 7.788 7.788 7.350 0.438 RESID 10 (L): N 117.560 117.560 119.816 -2.256 RESID 10 (L): C 179.501 179.501 178.110 1.391 RESID 10 (L): CA 58.068 58.068 57.958 0.110 RESID 10 (L): CB 40.776 40.776 41.855 -1.079 RESID 10 (L): H 8.044 8.044 7.575 0.469 RESID 11 (S): N 113.830 113.830 113.975 -0.145 RESID 11 (S): CA 61.769 61.769 61.036 0.733 RESID 11 (S): CB 63.395 63.395 63.666 -0.272 RESID 11 (S): H 8.140 8.140 7.466 0.674 RESID 12 (V): N 121.343 121.343 119.745 1.598 RESID 12 (V): C 176.753 176.753 177.495 -0.742 RESID 12 (V): CA 64.583 64.583 64.437 0.146 RESID 12 (V): CB 31.067 31.067 30.028 1.039 RESID 12 (V): H 7.587 7.587 7.393 0.194 RESID 13 (F): N 115.225 115.225 121.480 -6.255 RESID 13 (F): C 177.349 177.349 175.837 1.512 RESID 13 (F): CA 58.730 58.730 60.353 -1.623 RESID 13 (F): CB 39.785 39.785 39.185 0.600 RESID 13 (F): H 7.474 7.474 7.507 -0.033 RESID 14 (S): N 116.075 116.075 114.144 1.931 RESID 14 (S): H 7.955 7.955 7.730 0.225 RESID 15 (P): C 177.590 177.590 175.882 1.708 RESID 15 (P): CA 65.464 65.464 62.482 2.982 RESID 16 (A): N 116.288 116.288 118.565 -2.277 RESID 16 (A): C 177.563 177.563 176.485 1.078 RESID 16 (A): CA 53.010 53.010 51.759 1.251 RESID 16 (A): CB 19.975 19.975 19.483 0.492 RESID 16 (A): H 7.455 7.455 7.941 -0.486 RESID 17 (V): N 112.072 112.072 121.790 -9.718 RESID 17 (V): CA 63.117 63.117 63.983 -0.866 RESID 17 (V): CB 33.209 33.209 30.417 2.792 RESID 17 (V): H 7.525 7.525 8.554 -1.029 RESID 18 (L): N 121.205 121.205 130.374 -9.169 RESID 18 (L): CA 58.971 58.971 59.767 -0.796 RESID 18 (L): CB 41.161 41.161 38.613 2.548 RESID 18 (L): H 8.191 8.191 8.399 -0.208 RESID 19 (P): C 177.697 177.697 177.202 0.495 RESID 19 (P): CA 65.181 65.181 64.075 1.106 RESID 20 (V): N 111.723 111.723 115.455 -3.732 RESID 20 (V): C 177.137 177.137 176.045 1.092 RESID 20 (V): CA 62.494 62.494 63.658 -1.164 RESID 20 (V): CB 31.677 31.677 30.891 0.786 RESID 20 (V): H 7.571 7.571 8.076 -0.505 RESID 21 (V): N 121.705 121.705 123.715 -2.010 RESID 21 (V): CA 68.305 68.305 63.196 5.109 RESID 21 (V): H 7.732 7.732 7.951 -0.219 RESID 24 (I): C 174.359 174.359 174.678 -0.319 RESID 25 (F): N 120.132 120.132 125.797 -5.665 RESID 25 (F): C 175.945 175.945 175.216 0.729 RESID 25 (F): CA 60.544 60.544 59.144 1.400 RESID 25 (F): H 8.082 8.082 8.618 -0.536 RESID 26 (A): N 121.341 121.341 124.290 -2.949 RESID 26 (A): CB 19.784 19.784 21.600 -1.816 RESID 26 (A): H 7.539 7.539 7.846 -0.307 RESID 27 (G): N 107.530 107.530 108.238 -0.708 RESID 27 (G): C 174.252 174.252 173.189 1.063 RESID 27 (G): CA 45.474 45.474 44.938 0.536 RESID 27 (G): H 7.997 7.997 8.536 -0.539 RESID 28 (S): N 116.299 116.299 116.042 0.257 RESID 28 (S): C 175.759 175.759 172.426 3.333 RESID 28 (S): CA 58.526 58.526 57.425 1.101 RESID 28 (S): CB 64.373 64.373 65.360 -0.987 RESID 28 (S): H 8.115 8.115 8.445 -0.330 RESID 34 (D): C 177.621 177.621 178.130 -0.509 RESID 34 (D): CA 57.082 57.082 57.454 -0.372 RESID 35 (A): N 120.662 120.662 121.836 -1.174 RESID 35 (A): C 179.168 179.168 179.775 -0.607 RESID 35 (A): CA 55.459 55.459 54.895 0.564 RESID 35 (A): CB 18.819 18.819 18.521 0.298 RESID 35 (A): H 8.090 8.090 7.364 0.726 RESID 36 (F): N 117.638 117.638 119.331 -1.693 RESID 36 (F): C 177.057 177.057 177.479 -0.422 RESID 36 (F): CA 61.472 61.472 61.384 0.088 RESID 36 (F): CB 38.860 38.860 39.648 -0.788 RESID 36 (F): H 8.227 8.227 7.876 0.351 RESID 37 (L): N 119.312 119.312 119.853 -0.541 RESID 37 (L): C 179.798 179.798 178.594 1.204 RESID 37 (L): CA 58.181 58.181 58.121 0.060 RESID 37 (L): CB 40.835 40.835 41.270 -0.435 RESID 37 (L): H 8.588 8.588 8.107 0.481 RESID 38 (I): N 119.057 119.057 119.616 -0.559 RESID 38 (I): C 177.597 177.597 177.332 0.265 RESID 38 (I): CA 64.827 64.827 64.132 0.695 RESID 38 (I): CB 36.321 36.321 37.629 -1.308 RESID 38 (I): H 7.932 7.932 7.686 0.246 RESID 39 (V): N 118.758 118.758 118.694 0.064 RESID 39 (V): C 179.533 179.533 177.294 2.239 RESID 39 (V): CA 66.687 66.687 65.794 0.892 RESID 39 (V): CB 30.598 30.598 30.342 0.256 RESID 39 (V): H 7.922 7.922 7.354 0.568 RESID 40 (A): N 125.385 125.385 122.211 3.174 RESID 40 (A): C 179.200 179.200 179.841 -0.641 RESID 40 (A): CA 55.283 55.283 54.914 0.369 RESID 40 (A): CB 17.197 17.197 18.378 -1.181 RESID 40 (A): H 9.091 9.091 7.353 1.738 RESID 41 (G): N 106.978 106.978 107.021 -0.043 RESID 41 (G): C 176.171 176.171 175.993 0.178 RESID 41 (G): CA 47.322 47.322 46.981 0.341 RESID 41 (G): H 8.565 8.565 8.001 0.564 RESID 42 (L): N 126.914 126.914 120.206 6.708 RESID 42 (L): C 178.119 178.119 178.581 -0.462 RESID 42 (L): CA 58.523 58.523 57.748 0.775 RESID 42 (L): CB 42.125 42.125 41.240 0.885 RESID 42 (L): H 8.573 8.573 7.643 0.930 RESID 46 (M): N 121.710 121.710 122.540 -0.830 RESID 46 (M): C 179.540 179.540 177.583 1.957 RESID 46 (M): CA 55.968 55.968 57.435 -1.467 RESID 46 (M): H 8.589 8.589 7.807 0.782 RESID 47 (L): N 117.448 117.448 120.351 -2.903 RESID 47 (L): HA 3.992 3.992 4.176 -0.184 RESID 47 (L): C 179.082 179.082 179.864 -0.782 RESID 47 (L): CA 58.157 58.157 57.640 0.517 RESID 47 (L): CB 41.858 41.858 41.881 -0.023 RESID 47 (L): H 8.769 8.769 7.971 0.798 RESID 48 (I): N 117.500 117.500 118.411 -0.911 RESID 48 (I): C 180.298 180.298 178.227 2.071 RESID 48 (I): CA 65.627 65.627 64.617 1.010 RESID 48 (I): CB 37.839 37.839 37.842 -0.003 RESID 48 (I): H 8.093 8.093 7.521 0.572 RESID 49 (L): N 123.708 123.708 120.786 2.922 RESID 49 (L): C 179.721 179.721 178.381 1.340 RESID 49 (L): CA 58.788 58.788 57.620 1.169 RESID 49 (L): CB 40.761 40.761 41.806 -1.045 RESID 49 (L): H 8.833 8.833 7.691 1.142 RESID 50 (G): N 109.284 109.284 106.917 2.367 RESID 50 (G): C 176.937 176.937 174.610 2.327 RESID 50 (G): CA 47.821 47.821 46.752 1.069 RESID 50 (G): H 9.658 9.658 8.646 1.012 RESID 51 (Y): N 125.640 125.640 118.810 6.830 RESID 51 (Y): C 177.102 177.102 176.146 0.956 RESID 51 (Y): CA 61.948 61.948 56.588 5.360 RESID 51 (Y): CB 38.871 38.871 40.074 -1.203 RESID 51 (Y): H 8.795 8.795 7.599 1.196 RESID 52 (T): N 116.273 116.273 115.205 1.068 RESID 52 (T): C 176.969 176.969 174.378 2.591 RESID 52 (T): CA 67.972 67.972 63.381 4.591 RESID 52 (T): H 8.456 8.456 8.630 -0.174 RESID 53 (A): N 122.122 122.122 124.200 -2.078 RESID 53 (A): C 179.907 179.907 177.230 2.677 RESID 53 (A): CA 55.722 55.722 52.817 2.905 RESID 53 (A): CB 18.786 18.786 18.245 0.541 RESID 53 (A): H 9.058 9.058 8.116 0.942 RESID 54 (S): N 115.434 115.434 116.462 -1.028 RESID 54 (S): C 176.433 176.433 174.519 1.914 RESID 54 (S): CA 55.828 55.828 59.451 -3.623 RESID 54 (S): H 8.040 8.040 8.768 -0.728 RESID 55 (L): N 123.045 123.045 115.038 8.007 RESID 55 (L): C 178.789 178.789 175.544 3.245 RESID 55 (L): CA 57.633 57.633 54.859 2.774 RESID 55 (L): CB 41.293 41.293 42.092 -0.799 RESID 55 (L): H 8.255 8.255 7.559 0.696 RESID 56 (F): N 114.426 114.426 120.038 -5.612 RESID 56 (F): C 177.507 177.507 174.683 2.824 RESID 56 (F): CA 61.068 61.068 57.290 3.778 RESID 56 (F): CB 40.107 40.107 38.620 1.487 RESID 56 (F): H 7.590 7.590 7.808 -0.218 RESID 57 (F): N 114.701 114.701 116.370 -1.669 RESID 57 (F): C 176.203 176.203 176.333 -0.130 RESID 57 (F): CA 58.503 58.503 58.003 0.500 RESID 57 (F): CB 41.114 41.114 37.096 4.018 RESID 57 (F): H 8.514 8.514 7.517 0.997 RESID 58 (G): N 111.041 111.041 108.274 2.767 RESID 58 (G): C 174.240 174.240 175.803 -1.563 RESID 58 (G): CA 44.827 44.827 46.849 -2.022 RESID 58 (G): H 7.998 7.998 8.671 -0.673 RESID 59 (F): N 127.950 127.950 123.077 4.873 RESID 59 (F): C 176.612 176.612 176.345 0.267 RESID 59 (F): CA 61.598 61.598 59.220 2.378 RESID 59 (F): CB 40.870 40.870 39.010 1.860 RESID 59 (F): H 9.105 9.105 8.332 0.773 RESID 60 (F): N 114.868 114.868 120.301 -5.433 RESID 60 (F): C 177.989 177.989 176.858 1.131 RESID 60 (F): CA 61.517 61.517 61.781 -0.264 RESID 60 (F): CB 38.248 38.248 39.460 -1.212 RESID 60 (F): H 8.796 8.796 8.328 0.468 RESID 61 (R): N 118.812 118.812 118.991 -0.179 RESID 61 (R): C 177.813 177.813 178.155 -0.342 RESID 61 (R): CA 60.497 60.497 59.191 1.306 RESID 61 (R): CB 28.915 28.915 29.542 -0.627 RESID 61 (R): H 7.600 7.600 7.823 -0.223 RESID 62 (V): N 119.157 119.157 119.275 -0.118 RESID 62 (V): C 177.670 177.670 177.383 0.287 RESID 62 (V): CA 66.749 66.749 65.023 1.726 RESID 62 (V): CB 30.306 30.306 31.275 -0.969 RESID 62 (V): H 7.679 7.679 7.201 0.478 RESID 63 (V): N 117.999 117.999 119.581 -1.582 RESID 63 (V): C 177.639 177.639 178.304 -0.665 RESID 63 (V): CA 66.836 66.836 65.736 1.100 RESID 63 (V): CB 30.496 30.496 30.702 -0.206 RESID 63 (V): H 7.429 7.429 7.109 0.320 RESID 64 (A): N 120.451 120.451 122.368 -1.917 RESID 64 (A): C 179.134 179.134 179.576 -0.442 RESID 64 (A): CA 55.618 55.618 54.712 0.906 RESID 64 (A): CB 17.950 17.950 17.697 0.253 RESID 64 (A): H 8.169 8.169 7.437 0.732 RESID 65 (M): N 116.532 116.532 118.310 -1.778 RESID 65 (M): C 177.961 177.961 178.334 -0.373 RESID 65 (M): CA 58.161 58.161 58.138 0.023 RESID 65 (M): CB 31.208 31.208 32.406 -1.198 RESID 65 (M): H 7.857 7.857 7.574 0.283 RESID 66 (L): C 179.022 179.022 178.800 0.222 RESID 66 (L): CA 58.412 58.412 58.183 0.229 RESID 67 (F): N 116.877 116.877 119.895 -3.018 RESID 67 (F): C 177.908 177.908 177.010 0.898 RESID 67 (F): CA 62.402 62.402 60.068 2.334 RESID 67 (F): CB 39.203 39.203 38.430 0.773 RESID 67 (F): H 7.923 7.923 7.817 0.106 RESID 68 (L): N 118.860 118.860 118.551 0.309 RESID 68 (L): C 179.032 179.032 178.345 0.687 RESID 68 (L): CA 58.397 58.397 57.029 1.368 RESID 68 (L): CB 40.803 40.803 40.803 -0.000 RESID 68 (L): H 8.167 8.167 7.405 0.762 RESID 71 (F): N 120.700 120.700 119.602 1.098 RESID 71 (F): C 177.670 177.670 176.852 0.818 RESID 71 (F): CA 60.528 60.528 61.008 -0.480 RESID 71 (F): H 7.847 7.847 7.415 0.432 RESID 72 (A): N 120.506 120.506 122.114 -1.608 RESID 72 (A): C 178.944 178.944 179.261 -0.317 RESID 72 (A): CA 55.461 55.461 54.854 0.607 RESID 72 (A): CB 17.829 17.829 18.261 -0.432 RESID 72 (A): H 8.533 8.533 7.567 0.966 RESID 73 (L): N 115.071 115.071 118.986 -3.915 RESID 73 (L): C 180.831 180.831 178.499 2.332 RESID 73 (L): CA 58.091 58.091 57.894 0.197 RESID 73 (L): CB 41.082 41.082 42.057 -0.975 RESID 73 (L): H 8.458 8.458 8.343 0.115 RESID 74 (I): N 121.365 121.365 117.390 3.975 RESID 74 (I): C 178.287 178.287 177.957 0.330 RESID 74 (I): CA 65.335 65.335 64.574 0.761 RESID 74 (I): CB 37.453 37.453 37.456 -0.003 RESID 74 (I): H 8.220 8.220 7.397 0.823 RESID 75 (L): N 119.200 119.200 121.151 -1.951 RESID 75 (L): C 177.548 177.548 179.020 -1.472 RESID 75 (L): CA 56.938 56.938 57.740 -0.802 RESID 75 (L): CB 41.541 41.541 41.647 -0.105 RESID 75 (L): H 7.866 7.866 7.481 0.385 RESID 76 (L): N 116.338 116.338 118.484 -2.146 RESID 76 (L): C 176.889 176.889 179.255 -2.366 RESID 76 (L): CA 54.807 54.807 56.994 -2.187 RESID 76 (L): CB 41.830 41.830 40.568 1.262 RESID 76 (L): H 7.432 7.432 7.647 -0.215 RESID 77 (S): N 114.630 114.630 113.471 1.159 RESID 77 (S): C 174.752 174.752 174.308 0.444 RESID 77 (S): CA 58.967 58.967 60.823 -1.856 RESID 77 (S): CB 64.686 64.686 63.505 1.181 RESID 77 (S): H 7.423 7.423 7.861 -0.438 RESID 78 (D): N 123.054 123.054 117.192 5.862 RESID 78 (D): C 176.716 176.716 174.426 2.290 RESID 78 (D): CA 54.848 54.848 53.238 1.610 RESID 78 (D): CB 40.423 40.423 41.300 -0.877 RESID 78 (D): H 8.294 8.294 7.593 0.701 RESID 79 (E): N 119.104 119.104 117.929 1.175 RESID 79 (E): C 176.391 176.391 175.006 1.385 RESID 79 (E): CA 56.258 56.258 57.203 -0.945 RESID 79 (E): CB 29.656 29.656 28.593 1.063 RESID 79 (E): H 8.384 8.384 8.441 -0.057 RESID 80 (L): N 121.254 121.254 122.369 -1.115 RESID 80 (L): C 177.164 177.164 176.210 0.954 RESID 80 (L): CA 54.670 54.670 54.586 0.084 RESID 80 (L): CB 42.633 42.633 42.760 -0.127 RESID 80 (L): H 7.637 7.637 8.290 -0.653 RESID 81 (D): N 123.410 123.410 121.835 1.575 RESID 81 (D): C 177.552 177.552 175.693 1.859 RESID 81 (D): CA 55.110 55.110 53.029 2.082 RESID 81 (D): CB 42.693 42.693 43.433 -0.740 RESID 81 (D): H 8.403 8.403 8.197 0.206 RESID 82 (E): N 125.047 125.047 121.238 3.809 RESID 82 (E): C 178.198 178.198 178.530 -0.332 RESID 82 (E): CA 59.221 59.221 59.217 0.004 RESID 82 (E): CB 29.176 29.176 29.709 -0.533 RESID 82 (E): H 8.744 8.744 8.659 0.085 RESID 83 (K): N 118.476 118.476 119.502 -1.026 RESID 83 (K): C 179.356 179.356 179.063 0.293 RESID 83 (K): CA 59.170 59.170 59.193 -0.023 RESID 83 (K): CB 31.509 31.509 31.355 0.154 RESID 83 (K): H 8.607 8.607 8.479 0.128 RESID 84 (V): N 118.407 118.407 119.550 -1.143 RESID 84 (V): C 177.653 177.653 177.898 -0.245 RESID 84 (V): CA 65.416 65.416 66.110 -0.694 RESID 84 (V): CB 31.313 31.313 31.675 -0.362 RESID 84 (V): H 7.870 7.870 7.715 0.155 RESID 85 (S): N 116.146 116.146 115.388 0.758 RESID 85 (S): C 177.496 177.496 177.006 0.490 RESID 85 (S): CA 61.764 61.764 62.038 -0.273 RESID 85 (S): CB 63.654 63.654 63.099 0.555 RESID 85 (S): H 8.083 8.083 8.585 -0.502 RESID 86 (I): N 122.570 122.570 122.613 -0.043 RESID 86 (I): C 178.698 178.698 177.929 0.769 RESID 86 (I): CA 64.526 64.526 62.490 2.036 RESID 86 (I): CB 37.393 37.393 36.431 0.963 RESID 86 (I): H 8.102 8.102 7.469 0.633 RESID 87 (F): N 121.340 121.340 122.047 -0.707 RESID 87 (F): C 177.671 177.671 176.780 0.891 RESID 87 (F): CA 61.098 61.098 61.701 -0.603 RESID 87 (F): CB 39.151 39.151 38.663 0.487 RESID 87 (F): H 7.719 7.719 8.721 -1.002 RESID 88 (A): N 120.921 120.921 120.525 0.396 RESID 88 (A): C 180.030 180.030 179.815 0.215 RESID 88 (A): CA 55.147 55.147 55.055 0.092 RESID 88 (A): CB 19.053 19.053 18.346 0.707 RESID 88 (A): H 8.679 8.679 7.953 0.726 RESID 89 (S): N 114.285 114.285 114.979 -0.694 RESID 89 (S): C 177.040 177.040 176.705 0.335 RESID 89 (S): CA 61.314 61.314 61.715 -0.401 RESID 89 (S): CB 63.371 63.371 62.631 0.740 RESID 89 (S): H 8.242 8.242 7.702 0.540 RESID 90 (R): N 121.829 121.829 121.007 0.822 RESID 90 (R): C 179.247 179.247 178.012 1.235 RESID 90 (R): CA 58.444 58.444 58.231 0.213 RESID 90 (R): CB 29.532 29.532 28.684 0.848 RESID 90 (R): H 7.907 7.907 8.013 -0.106 RESID 91 (M): N 117.124 117.124 117.907 -0.783 RESID 91 (M): C 177.504 177.504 177.803 -0.299 RESID 91 (M): CA 57.152 57.152 59.889 -2.737 RESID 91 (M): CB 32.510 32.510 32.218 0.292 RESID 91 (M): H 7.930 7.930 7.634 0.296 RESID 92 (T): N 108.478 108.478 112.908 -4.430 RESID 92 (T): C 176.367 176.367 175.961 0.406 RESID 92 (T): CA 63.564 63.564 64.956 -1.392 RESID 92 (T): H 7.847 7.847 7.733 0.114 RESID 93 (S): N 117.950 117.950 114.783 3.167 RESID 93 (S): C 176.552 176.552 175.839 0.713 RESID 93 (S): CA 60.821 60.821 60.890 -0.069 RESID 93 (S): CB 63.311 63.311 63.508 -0.197 RESID 93 (S): H 7.732 7.732 7.452 0.280 RESID 94 (G): N 111.265 111.265 108.034 3.231 RESID 94 (G): C 175.198 175.198 174.241 0.957 RESID 94 (G): CA 46.021 46.021 45.103 0.918 RESID 94 (G): H 8.419 8.419 7.424 0.995 RESID 95 (L): N 121.019 121.019 119.270 1.749 RESID 95 (L): C 177.810 177.810 177.548 0.262 RESID 95 (L): CA 56.012 56.012 54.568 1.444 RESID 95 (L): CB 42.122 42.122 41.473 0.649 RESID 95 (L): H 7.849 7.849 7.362 0.487 RESID 96 (S): N 115.465 115.465 118.944 -3.479 RESID 96 (S): C 175.543 175.543 175.022 0.521 RESID 96 (S): CA 60.151 60.151 59.062 1.089 RESID 96 (S): H 8.349 8.349 8.219 0.130 RESID 97 (W): N 121.711 121.711 123.585 -1.874 RESID 97 (W): C 176.973 176.973 175.900 1.073 RESID 97 (W): CA 58.250 58.250 57.406 0.844 RESID 97 (W): CB 28.899 28.899 30.360 -1.461 RESID 97 (W): H 7.723 7.723 8.197 -0.474 RESID 98 (K): N 119.868 119.868 119.666 0.202 RESID 98 (K): C 178.021 178.021 176.193 1.828 RESID 98 (K): CA 56.340 56.340 55.093 1.247 RESID 98 (K): CB 31.933 31.933 35.084 -3.151 RESID 98 (K): H 7.855 7.855 7.607 0.248 RESID 99 (I): N 120.044 120.044 117.548 2.496 RESID 99 (I): C 176.769 176.769 176.849 -0.080 RESID 99 (I): CA 62.758 62.758 63.705 -0.947 RESID 99 (I): CB 37.809 37.809 37.390 0.419 RESID 99 (I): H 8.069 8.069 8.494 -0.425 RESID 100 (Q): C 176.315 176.315 176.449 -0.134 RESID 100 (Q): CA 57.486 57.486 57.299 0.187 RESID 101 (T): N 109.873 109.873 112.441 -2.568 RESID 101 (T): C 174.664 174.664 173.385 1.279 RESID 101 (T): CA 61.709 61.709 63.177 -1.468 RESID 101 (T): CB 69.290 69.290 69.153 0.137 RESID 101 (T): H 7.508 7.508 8.512 -1.004 RESID 102 (L): N 124.434 124.434 124.814 -0.380 RESID 102 (L): C 174.681 174.681 175.308 -0.627 RESID 102 (L): CA 53.063 53.063 51.976 1.087 RESID 102 (L): CB 41.139 41.139 42.399 -1.260 RESID 102 (L): H 7.569 7.569 8.359 -0.790 RESID 103 (P): C 178.076 178.076 176.157 1.919 RESID 103 (P): CA 62.570 62.570 63.612 -1.042 RESID 103 (P): CB 31.534 31.534 31.914 -0.380 RESID 104 (S): N 119.929 119.929 111.007 8.922 RESID 104 (S): C 176.432 176.432 175.237 1.195 RESID 104 (S): CA 61.976 61.976 57.864 4.112 RESID 104 (S): CB 63.611 63.611 63.838 -0.227 RESID 104 (S): H 8.784 8.784 7.906 0.878 RESID 105 (F): N 119.519 119.519 126.287 -6.768 RESID 105 (F): C 176.852 176.852 174.437 2.415 RESID 105 (F): CA 60.162 60.162 60.372 -0.210 RESID 105 (F): CB 38.455 38.455 39.297 -0.842 RESID 105 (F): H 8.620 8.620 8.697 -0.077 RESID 106 (F): N 118.809 118.809 114.412 4.397 RESID 106 (F): C 176.741 176.741 174.294 2.447 RESID 106 (F): CA 61.421 61.421 57.353 4.068 RESID 106 (F): CB 38.788 38.788 38.571 0.217 RESID 106 (F): H 7.519 7.519 7.718 -0.199 RESID 107 (F): N 117.382 117.382 123.554 -6.172 RESID 107 (F): C 177.771 177.771 176.916 0.855 RESID 107 (F): CA 61.099 61.099 60.751 0.348 RESID 107 (F): CB 38.677 38.677 40.280 -1.603 RESID 107 (F): H 7.903 7.903 8.150 -0.247 RESID 108 (G): N 105.340 105.340 106.576 -1.236 RESID 108 (G): C 174.574 174.574 176.055 -1.481 RESID 108 (G): CA 47.508 47.508 47.027 0.481 RESID 108 (G): H 8.351 8.351 8.818 -0.467 RESID 109 (M): N 119.831 119.831 119.558 0.273 RESID 109 (M): C 177.522 177.522 176.685 0.837 RESID 109 (M): CA 58.658 58.658 58.252 0.406 RESID 109 (M): CB 32.106 32.106 32.491 -0.385 RESID 109 (M): H 7.919 7.919 7.919 -0.000 RESID 110 (L): N 119.908 119.908 118.875 1.033 RESID 110 (L): C 178.170 178.170 178.261 -0.091 RESID 110 (L): CA 57.941 57.941 57.347 0.594 RESID 110 (L): CB 41.055 41.055 41.072 -0.017 RESID 110 (L): H 7.744 7.744 7.296 0.448 RESID 111 (L): N 116.594 116.594 118.851 -2.257 RESID 111 (L): C 178.960 178.960 178.364 0.596 RESID 111 (L): CA 57.366 57.366 57.656 -0.290 RESID 111 (L): CB 40.259 40.259 40.600 -0.341 RESID 111 (L): H 7.732 7.732 7.174 0.558 RESID 112 (A): N 121.020 121.020 120.270 0.750 RESID 112 (A): C 178.700 178.700 179.617 -0.917 RESID 112 (A): CA 55.432 55.432 54.749 0.683 RESID 112 (A): CB 18.214 18.214 18.365 -0.151 RESID 112 (A): H 8.121 8.121 7.133 0.988 RESID 113 (F): N 118.369 118.369 116.078 2.291 RESID 113 (F): C 176.091 176.091 177.562 -1.471 RESID 113 (F): CA 61.388 61.388 58.237 3.151 RESID 113 (F): CB 39.688 39.688 37.610 2.078 RESID 113 (F): H 8.237 8.237 7.012 1.225 RESID 114 (L): N 114.214 114.214 118.264 -4.050 RESID 114 (L): C 177.038 177.038 177.928 -0.890 RESID 114 (L): CA 56.358 56.358 57.795 -1.437 RESID 114 (L): CB 42.716 42.716 41.334 1.382 RESID 114 (L): H 7.576 7.576 7.298 0.278 RESID 115 (W): N 112.667 112.667 117.420 -4.753 RESID 115 (W): C 180.163 180.163 177.530 2.633 RESID 115 (W): CA 55.930 55.930 58.644 -2.714 RESID 115 (W): H 8.542 8.542 7.118 1.424 RESID 116 (L): N 122.144 122.144 121.139 1.005 RESID 116 (L): C 175.953 175.953 176.037 -0.084 RESID 116 (L): CA 59.924 59.924 58.187 1.737 RESID 116 (L): CB 39.097 39.097 40.008 -0.911 RESID 116 (L): H 8.996 8.996 7.043 1.953 RESID 117 (P): C 174.220 174.220 176.887 -2.667 RESID 117 (P): CA 66.300 66.300 63.748 2.552 RESID 118 (A): N 110.603 110.603 119.568 -8.965 RESID 118 (A): C 177.162 177.162 178.633 -1.471 RESID 118 (A): CA 52.670 52.670 53.446 -0.776 RESID 118 (A): CB 18.853 18.853 19.403 -0.550 RESID 118 (A): H 6.633 6.633 7.475 -0.842 RESID 119 (I): N 113.492 113.492 114.269 -0.777 RESID 119 (I): CA 63.703 63.703 64.218 -0.515 RESID 119 (I): CB 39.605 39.605 36.818 2.787 RESID 119 (I): H 7.693 7.693 8.437 -0.744 RESID 121 (P): C 178.089 178.089 179.219 -1.130 RESID 121 (P): CA 66.004 66.004 65.692 0.312 RESID 122 (F): N 113.797 113.797 119.459 -5.662 RESID 122 (F): C 177.713 177.713 177.109 0.604 RESID 122 (F): CA 61.566 61.566 60.752 0.815 RESID 122 (F): CB 38.983 38.983 38.650 0.333 RESID 122 (F): H 6.846 6.846 8.051 -1.205 RESID 123 (A): N 121.512 121.512 120.844 0.668 RESID 123 (A): C 179.318 179.318 179.739 -0.421 RESID 123 (A): CA 54.975 54.975 55.186 -0.211 RESID 123 (A): CB 17.881 17.881 17.948 -0.067 RESID 123 (A): H 8.411 8.411 8.190 0.221 RESID 124 (G): N 104.093 104.093 107.118 -3.025 RESID 124 (G): C 175.410 175.410 176.072 -0.662 RESID 124 (G): CA 47.370 47.370 46.709 0.661 RESID 124 (G): H 8.455 8.455 7.679 0.776 RESID 125 (I): N 121.895 121.895 122.572 -0.677 RESID 125 (I): C 178.329 178.329 177.151 1.178 RESID 125 (I): CA 64.412 64.412 63.900 0.512 RESID 125 (I): H 7.954 7.954 8.022 -0.068 RESID 126 (A): N 122.768 122.768 122.218 0.550 RESID 126 (A): C 180.341 180.341 179.517 0.824 RESID 126 (A): CA 55.266 55.266 55.467 -0.201 RESID 126 (A): CB 18.226 18.226 17.942 0.284 RESID 126 (A): H 8.142 8.142 7.518 0.624 RESID 127 (I): N 116.752 116.752 118.050 -1.298 RESID 127 (I): C 177.993 177.993 178.132 -0.139 RESID 127 (I): CA 63.877 63.877 64.489 -0.612 RESID 127 (I): CB 37.657 37.657 37.586 0.071 RESID 127 (I): H 8.335 8.335 7.435 0.900 RESID 128 (S): N 116.351 116.351 114.955 1.396 RESID 128 (S): C 175.796 175.796 176.509 -0.713 RESID 128 (S): CA 61.818 61.818 61.439 0.379 RESID 128 (S): H 7.939 7.939 7.576 0.363 RESID 129 (Q): N 118.082 118.082 120.696 -2.614 RESID 129 (Q): C 177.419 177.419 179.036 -1.617 RESID 129 (Q): CA 57.106 57.106 58.803 -1.697 RESID 129 (Q): CB 28.631 28.631 28.799 -0.168 RESID 129 (Q): H 7.943 7.943 7.683 0.260 RESID 130 (T): N 113.484 113.484 113.474 0.010 RESID 130 (T): C 175.627 175.627 176.103 -0.476 RESID 130 (T): CA 63.758 63.758 65.019 -1.261 RESID 130 (T): CB 69.182 69.182 68.870 0.312 RESID 130 (T): H 7.686 7.686 7.650 0.036 RESID 131 (L): N 121.347 121.347 120.662 0.685 RESID 131 (L): C 177.522 177.522 176.102 1.420 RESID 131 (L): CA 56.307 56.307 56.794 -0.487 RESID 131 (L): CB 41.711 41.711 42.610 -0.899 RESID 131 (L): H 8.071 8.071 7.541 0.530 RESID 132 (L): N 118.162 118.162 115.946 2.216 RESID 132 (L): C 177.461 177.461 175.430 2.031 RESID 132 (L): CA 55.264 55.264 52.923 2.341 RESID 132 (L): CB 41.613 41.613 44.721 -3.108 RESID 132 (L): H 7.810 7.810 7.290 0.520 RESID 133 (S): N 114.244 114.244 115.063 -0.819 RESID 133 (S): C 174.363 174.363 173.418 0.945 RESID 133 (S): CA 59.019 59.019 59.707 -0.688 RESID 133 (S): CB 64.634 64.634 63.718 0.916 RESID 133 (S): H 7.829 7.829 8.263 -0.434 RESID 134 (E): N 120.151 120.151 117.142 3.009 RESID 134 (E): C 175.935 175.935 174.627 1.308 RESID 134 (E): CA 56.301 56.301 55.549 0.752 RESID 134 (E): CB 30.129 30.129 31.172 -1.043 RESID 134 (E): H 8.054 8.054 8.251 -0.197 RESID 135 (N): N 118.890 118.890 117.397 1.493 RESID 135 (N): C 174.272 174.272 173.623 0.649 RESID 135 (N): CA 51.390 51.390 51.009 0.381 RESID 135 (N): CB 39.129 39.129 40.121 -0.992 RESID 135 (N): H 8.305 8.305 8.322 -0.017 RESID 136 (P): C 177.960 177.960 177.717 0.243 RESID 136 (P): CA 64.530 64.530 65.848 -1.318 RESID 136 (P): CB 31.809 31.809 31.988 -0.180 RESID 137 (L): N 117.735 117.735 116.308 1.427 RESID 137 (L): C 179.217 179.217 179.029 0.188 RESID 137 (L): CA 57.039 57.039 57.938 -0.899 RESID 137 (L): CB 40.799 40.799 40.833 -0.034 RESID 137 (L): H 8.248 8.248 8.032 0.216 RESID 138 (V): N 119.589 119.589 117.653 1.936 RESID 138 (V): C 177.894 177.894 177.380 0.514 RESID 138 (V): CA 64.727 64.727 65.464 -0.737 RESID 138 (V): CB 31.347 31.347 30.847 0.500 RESID 138 (V): H 7.483 7.483 7.215 0.268 RESID 139 (M): N 119.431 119.431 119.572 -0.141 RESID 139 (M): C 177.988 177.988 178.586 -0.598 RESID 139 (M): CA 57.403 57.403 59.403 -2.000 RESID 139 (M): CB 31.709 31.709 32.444 -0.736 RESID 139 (M): H 7.837 7.837 8.005 -0.168 RESID 140 (L): N 119.686 119.686 120.659 -0.973 RESID 140 (L): C 177.916 177.916 178.753 -0.837 RESID 140 (L): CA 56.877 56.877 58.240 -1.363 RESID 140 (L): CB 41.491 41.491 41.473 0.018 RESID 140 (L): H 7.926 7.926 8.451 -0.525 RESID 141 (S): N 114.167 114.167 115.125 -0.958 RESID 141 (S): C 176.030 176.030 177.269 -1.239 RESID 141 (S): CA 60.425 60.425 61.518 -1.093 RESID 141 (S): CB 63.956 63.956 63.036 0.920 RESID 141 (S): H 7.757 7.757 8.444 -0.687 RESID 142 (Y): N 121.679 121.679 120.662 1.017 RESID 142 (Y): C 177.659 177.659 178.426 -0.767 RESID 142 (Y): CA 59.673 59.673 58.696 0.977 RESID 142 (Y): CB 38.079 38.079 37.710 0.369 RESID 142 (Y): H 7.965 7.965 8.955 -0.990 RESID 143 (G): N 107.396 107.396 108.122 -0.726 RESID 143 (G): C 174.877 174.877 176.006 -1.129 RESID 143 (G): CA 46.343 46.343 47.314 -0.971 RESID 143 (G): H 8.177 8.177 8.904 -0.727 RESID 144 (L): N 120.477 120.477 123.267 -2.790 RESID 144 (L): C 178.504 178.504 178.452 0.052 RESID 144 (L): CA 56.270 56.270 57.515 -1.245 RESID 144 (L): CB 41.662 41.662 41.795 -0.133 RESID 144 (L): H 8.055 8.055 7.571 0.484 RESID 145 (G): N 106.847 106.847 106.446 0.401 RESID 145 (G): C 175.375 175.375 176.152 -0.777 RESID 145 (G): CA 45.582 45.582 47.040 -1.458 RESID 145 (G): H 8.066 8.066 7.666 0.400 RESID 146 (M): N 120.376 120.376 121.949 -1.573 RESID 146 (M): C 176.663 176.663 178.206 -1.543 RESID 146 (M): CA 57.030 57.030 57.728 -0.698 RESID 146 (M): CB 30.720 30.720 32.296 -1.576 RESID 146 (M): H 8.157 8.157 8.634 -0.477 RESID 147 (A): N 123.038 123.038 121.962 1.076 RESID 147 (A): C 178.917 178.917 179.693 -0.776 RESID 147 (A): CA 54.201 54.201 55.093 -0.892 RESID 147 (A): CB 18.810 18.810 18.009 0.801 RESID 147 (A): H 8.336 8.336 8.672 -0.336 RESID 148 (V): N 117.795 117.795 117.825 -0.030 RESID 148 (V): C 176.891 176.891 177.577 -0.686 RESID 148 (V): CA 64.157 64.157 65.693 -1.536 RESID 148 (V): CB 31.529 31.529 31.726 -0.197 RESID 148 (V): H 7.908 7.908 7.431 0.477 RESID 149 (T): N 116.069 116.069 115.628 0.441 RESID 149 (T): C 176.054 176.054 176.391 -0.337 RESID 149 (T): CA 63.308 63.308 66.558 -3.250 RESID 149 (T): H 7.414 7.414 7.432 -0.018 RESID 150 (I): N 121.971 121.971 121.419 0.552 RESID 150 (I): C 177.715 177.715 176.728 0.987 RESID 150 (I): CA 64.319 64.319 63.970 0.349 RESID 150 (I): CB 36.628 36.628 37.890 -1.262 RESID 150 (I): H 8.772 8.772 8.272 0.500 RESID 151 (A): N 122.272 122.272 121.374 0.898 RESID 151 (A): C 180.370 180.370 179.377 0.993 RESID 151 (A): CA 55.336 55.336 55.359 -0.023 RESID 151 (A): CB 18.107 18.107 17.753 0.354 RESID 151 (A): H 8.163 8.163 7.651 0.512 RESID 152 (A): N 120.648 120.648 121.279 -0.631 RESID 152 (A): C 181.019 181.019 180.081 0.938 RESID 152 (A): CA 54.944 54.944 54.691 0.253 RESID 152 (A): CB 18.963 18.963 18.224 0.739 RESID 152 (A): H 7.877 7.877 7.663 0.214 RESID 153 (V): N 119.372 119.372 119.021 0.351 RESID 153 (V): C 178.197 178.197 177.790 0.407 RESID 153 (V): CA 66.289 66.289 65.425 0.864 RESID 153 (V): CB 30.770 30.770 31.929 -1.159 RESID 153 (V): H 8.118 8.118 7.680 0.438 RESID 154 (F): N 120.362 120.362 119.973 0.389 RESID 154 (F): C 177.733 177.733 177.426 0.307 RESID 154 (F): CA 61.412 61.412 61.470 -0.058 RESID 154 (F): CB 38.465 38.465 38.726 -0.261 RESID 154 (F): H 8.508 8.508 8.336 0.172 RESID 155 (K): N 118.894 118.894 120.152 -1.258 RESID 155 (K): C 179.940 179.940 178.262 1.678 RESID 155 (K): CA 58.969 58.969 59.151 -0.182 RESID 155 (K): CB 31.725 31.725 32.084 -0.359 RESID 155 (K): H 8.035 8.035 7.710 0.325 RESID 156 (M): N 118.853 118.853 116.274 2.579 RESID 156 (M): C 179.245 179.245 177.718 1.527 RESID 156 (M): CA 58.518 58.518 57.852 0.666 RESID 156 (M): CB 31.912 31.912 30.773 1.139 RESID 156 (M): H 8.014 8.014 7.523 0.491 RESID 157 (G): N 108.239 108.239 106.100 2.139 RESID 157 (G): C 174.637 174.637 175.341 -0.704 RESID 157 (G): CA 47.204 47.204 46.498 0.706 RESID 157 (G): H 8.614 8.614 7.611 1.003 RESID 158 (E): N 122.902 122.902 117.793 5.109 RESID 158 (E): C 177.851 177.851 175.466 2.385 RESID 158 (E): CA 60.203 60.203 56.474 3.729 RESID 158 (E): CB 28.870 28.870 33.347 -4.477 RESID 158 (E): H 8.550 8.550 7.748 0.802 RESID 159 (K): N 117.932 117.932 119.379 -1.447 RESID 159 (K): C 179.529 179.529 174.615 4.914 RESID 159 (K): CA 59.419 59.419 55.944 3.475 RESID 159 (K): CB 31.759 31.759 33.896 -2.137 RESID 159 (K): H 7.641 7.641 8.018 -0.377 RESID 160 (F): N 120.614 120.614 124.361 -3.747 RESID 160 (F): C 178.511 178.511 175.738 2.773 RESID 160 (F): CA 61.580 61.580 58.468 3.112 RESID 160 (F): CB 39.909 39.909 40.208 -0.299 RESID 160 (F): H 8.026 8.026 8.602 -0.576 RESID 161 (V): N 119.870 119.870 117.765 2.105 RESID 161 (V): C 177.347 177.347 176.217 1.130 RESID 161 (V): CA 66.121 66.121 61.455 4.666 RESID 161 (V): CB 30.935 30.935 33.244 -2.309 RESID 161 (V): H 8.628 8.628 8.457 0.171 RESID 162 (K): N 116.237 116.237 127.548 -11.311 RESID 162 (K): C 179.197 179.197 176.053 3.144 RESID 162 (K): CA 60.037 60.037 58.202 1.835 RESID 162 (K): CB 31.333 31.333 32.653 -1.320 RESID 162 (K): H 7.843 7.843 8.769 -0.926 RESID 163 (A): N 119.197 119.197 118.403 0.794 RESID 163 (A): C 178.635 178.635 174.976 3.659 RESID 163 (A): CA 53.681 53.681 51.645 2.036 RESID 163 (A): CB 19.586 19.586 18.468 1.118 RESID 163 (A): H 7.630 7.630 7.670 -0.040 RESID 164 (N): N 115.956 115.956 119.591 -3.635 RESID 164 (N): C 175.556 175.556 175.706 -0.150 RESID 164 (N): CA 52.267 52.267 52.992 -0.725 RESID 164 (N): CB 39.148 39.148 38.313 0.835 RESID 164 (N): H 7.326 7.326 8.440 -1.114 RESID 165 (F): N 121.612 121.612 126.603 -4.991 RESID 165 (F): C 177.069 177.069 176.273 0.796 RESID 165 (F): CA 62.921 62.921 61.567 1.354 RESID 165 (F): CB 39.427 39.427 39.132 0.295 RESID 165 (F): H 7.408 7.408 8.348 -0.940 RESID 166 (Q): N 117.147 117.147 117.034 0.113 RESID 166 (Q): C 178.922 178.922 177.851 1.071 RESID 166 (Q): CA 59.262 59.262 58.278 0.984 RESID 166 (Q): CB 26.811 26.811 27.479 -0.668 RESID 166 (Q): H 8.605 8.605 8.622 -0.017 RESID 167 (L): N 121.946 121.946 120.689 1.257 RESID 167 (L): C 178.863 178.863 178.201 0.662 RESID 167 (L): CA 58.039 58.039 57.312 0.727 RESID 167 (L): CB 41.130 41.130 41.342 -0.212 RESID 167 (L): H 7.892 7.892 7.544 0.348 RESID 168 (I): N 118.751 118.751 115.210 3.541 RESID 168 (I): C 179.908 179.908 177.858 2.050 RESID 168 (I): CA 63.886 63.886 63.738 0.148 RESID 168 (I): CB 36.170 36.170 37.390 -1.220 RESID 168 (I): H 8.065 8.065 7.425 0.640 RESID 169 (R): N 125.851 125.851 120.286 5.565 RESID 169 (R): C 177.579 177.579 177.899 -0.320 RESID 169 (R): CA 60.306 60.306 59.111 1.194 RESID 169 (R): CB 29.224 29.224 29.327 -0.103 RESID 169 (R): H 8.995 8.995 7.623 1.372 RESID 170 (K): N 119.586 119.586 118.280 1.306 RESID 170 (K): C 178.584 178.584 178.887 -0.303 RESID 170 (K): CA 60.293 60.293 59.023 1.270 RESID 170 (K): CB 32.530 32.530 32.094 0.436 RESID 170 (K): H 7.663 7.663 7.603 0.060 RESID 171 (V): N 118.348 118.348 114.970 3.378 RESID 171 (V): C 177.478 177.478 177.615 -0.137 RESID 171 (V): CA 66.641 66.641 65.746 0.895 RESID 171 (V): CB 31.565 31.565 31.464 0.101 RESID 171 (V): H 8.515 8.515 7.594 0.921 RESID 172 (T): N 115.172 115.172 115.373 -0.201 RESID 172 (T): C 176.320 176.320 176.282 0.038 RESID 172 (T): H 8.416 8.416 7.744 0.672 RESID 173 (G): N 108.801 108.801 107.633 1.168 RESID 173 (G): C 174.138 174.138 175.121 -0.983 RESID 173 (G): CA 47.769 47.769 47.051 0.718 RESID 173 (G): H 8.505 8.505 7.845 0.660 RESID 174 (A): N 123.573 123.573 124.189 -0.616 RESID 174 (A): C 178.782 178.782 179.116 -0.334 RESID 174 (A): CA 55.604 55.604 54.750 0.854 RESID 174 (A): CB 18.778 18.778 18.537 0.241 RESID 174 (A): H 8.038 8.038 7.375 0.663 RESID 175 (I): N 118.501 118.501 118.656 -0.155 RESID 175 (I): C 178.247 178.247 178.104 0.143 RESID 175 (I): CA 65.412 65.412 63.340 2.072 RESID 175 (I): CB 37.671 37.671 36.449 1.222 RESID 175 (I): H 7.897 7.897 7.539 0.358 RESID 176 (V): N 120.104 120.104 120.497 -0.393 RESID 176 (V): C 177.945 177.945 177.950 -0.005 RESID 176 (V): CA 67.761 67.761 66.061 1.700 RESID 176 (V): CB 30.662 30.662 31.447 -0.785 RESID 176 (V): H 8.321 8.321 7.766 0.555 RESID 177 (L): N 118.561 118.561 121.107 -2.546 RESID 177 (L): C 178.563 178.563 178.566 -0.003 RESID 177 (L): CA 58.094 58.094 57.592 0.502 RESID 177 (L): CB 41.061 41.061 40.729 0.332 RESID 177 (L): H 8.097 8.097 7.410 0.687 RESID 178 (L): N 120.868 120.868 118.970 1.898 RESID 178 (L): C 178.524 178.524 178.387 0.137 RESID 178 (L): CA 57.767 57.767 58.053 -0.286 RESID 178 (L): CB 40.886 40.886 41.225 -0.339 RESID 178 (L): H 8.229 8.229 7.460 0.769 RESID 179 (Y): N 119.355 119.355 118.509 0.846 RESID 179 (Y): C 180.059 180.059 177.326 2.733 RESID 179 (Y): CA 63.844 63.844 60.220 3.624 RESID 179 (Y): CB 39.508 39.508 37.869 1.639 RESID 179 (Y): H 8.759 8.759 7.712 1.047 RESID 180 (L): N 118.984 118.984 119.255 -0.271 RESID 180 (L): C 179.079 179.079 179.201 -0.122 RESID 180 (L): CA 58.879 58.879 57.456 1.423 RESID 180 (L): CB 41.899 41.899 40.617 1.282 RESID 180 (L): H 8.315 8.315 7.386 0.929 RESID 181 (A): N 121.826 121.826 121.673 0.153 RESID 181 (A): C 180.009 180.009 179.706 0.303 RESID 181 (A): CA 55.700 55.700 54.892 0.808 RESID 181 (A): CB 17.713 17.713 18.651 -0.938 RESID 181 (A): H 8.480 8.480 8.005 0.475 RESID 182 (Y): N 118.039 118.039 118.415 -0.376 RESID 182 (Y): CA 59.038 59.038 61.817 -2.779 RESID 182 (Y): H 8.856 8.856 7.721 1.135 RESID 183 (F): N 124.769 124.769 117.816 6.953 RESID 183 (F): CA 63.566 63.566 59.325 4.241 RESID 183 (F): H 9.764 9.764 7.588 2.176 N HA C CA CB H RESID 5 (F): 0.256 ----- ----- 0.152 0.415 -0.094 RESID 6 (A): ----- ----- 0.289 0.836 -0.003 0.085 RESID 7 (L): -1.581 ----- 0.860 0.215 -1.076 1.017 RESID 8 (G): 2.580 ----- 0.294 -0.212 ----- 0.571 RESID 9 (I): -0.866 ----- 0.959 2.692 -0.180 0.438 RESID 10 (L): -2.256 ----- 1.391 0.110 -1.079 0.469 RESID 11 (S): -0.145 ----- ----- 0.733 -0.272 0.674 RESID 12 (V): 1.598 ----- -0.742 0.146 1.039 0.194 RESID 13 (F): -6.255 ----- 1.512 -1.623 0.600 -0.033 RESID 14 (S): 1.931 ----- ----- ----- ----- 0.225 RESID 15 (P): ----- ----- 1.708 2.982 ----- ----- RESID 16 (A): -2.277 ----- 1.078 1.251 0.492 -0.486 RESID 17 (V): -9.718 ----- ----- -0.866 2.792 -1.029 RESID 18 (L): -9.169 ----- ----- -0.796 2.548 -0.208 RESID 19 (P): ----- ----- 0.495 1.106 ----- ----- RESID 20 (V): -3.732 ----- 1.092 -1.164 0.786 -0.505 RESID 21 (V): -2.010 ----- ----- 5.109 ----- -0.219 RESID 24 (I): ----- ----- -0.319 ----- ----- ----- RESID 25 (F): -5.665 ----- 0.729 1.400 ----- -0.536 RESID 26 (A): -2.949 ----- ----- ----- -1.816 -0.307 RESID 27 (G): -0.708 ----- 1.063 0.536 ----- -0.539 RESID 28 (S): 0.257 ----- 3.333 1.101 -0.987 -0.330 RESID 34 (D): ----- ----- -0.509 -0.372 ----- ----- RESID 35 (A): -1.174 ----- -0.607 0.564 0.298 0.726 RESID 36 (F): -1.693 ----- -0.422 0.088 -0.788 0.351 RESID 37 (L): -0.541 ----- 1.204 0.060 -0.435 0.481 RESID 38 (I): -0.559 ----- 0.265 0.695 -1.308 0.246 RESID 39 (V): 0.064 ----- 2.239 0.892 0.256 0.568 RESID 40 (A): 3.174 ----- -0.641 0.369 -1.181 1.738 RESID 41 (G): -0.043 ----- 0.178 0.341 ----- 0.564 RESID 42 (L): 6.708 ----- -0.462 0.775 0.885 0.930 RESID 46 (M): -0.830 ----- 1.957 -1.467 ----- 0.782 RESID 47 (L): -2.903 -0.184 -0.782 0.517 -0.023 0.798 RESID 48 (I): -0.911 ----- 2.071 1.010 -0.003 0.572 RESID 49 (L): 2.922 ----- 1.340 1.169 -1.045 1.142 RESID 50 (G): 2.367 ----- 2.327 1.069 ----- 1.012 RESID 51 (Y): 6.830 ----- 0.956 5.360 -1.203 1.196 RESID 52 (T): 1.068 ----- 2.591 4.591 ----- -0.174 RESID 53 (A): -2.078 ----- 2.677 2.905 0.541 0.942 RESID 54 (S): -1.028 ----- 1.914 -3.623 ----- -0.728 RESID 55 (L): 8.007 ----- 3.245 2.774 -0.799 0.696 RESID 56 (F): -5.612 ----- 2.824 3.778 1.487 -0.218 RESID 57 (F): -1.669 ----- -0.130 0.500 4.018 0.997 RESID 58 (G): 2.767 ----- -1.563 -2.022 ----- -0.673 RESID 59 (F): 4.873 ----- 0.267 2.378 1.860 0.773 RESID 60 (F): -5.433 ----- 1.131 -0.264 -1.212 0.468 RESID 61 (R): -0.179 ----- -0.342 1.306 -0.627 -0.223 RESID 62 (V): -0.118 ----- 0.287 1.726 -0.969 0.478 RESID 63 (V): -1.582 ----- -0.665 1.100 -0.206 0.320 RESID 64 (A): -1.917 ----- -0.442 0.906 0.253 0.732 RESID 65 (M): -1.778 ----- -0.373 0.023 -1.198 0.283 RESID 66 (L): ----- ----- 0.222 0.229 ----- ----- RESID 67 (F): -3.018 ----- 0.898 2.334 0.773 0.106 RESID 68 (L): 0.309 ----- 0.687 1.368 -0.000 0.762 RESID 71 (F): 1.098 ----- 0.818 -0.480 ----- 0.432 RESID 72 (A): -1.608 ----- -0.317 0.607 -0.432 0.966 RESID 73 (L): -3.915 ----- 2.332 0.197 -0.975 0.115 RESID 74 (I): 3.975 ----- 0.330 0.761 -0.003 0.823 RESID 75 (L): -1.951 ----- -1.472 -0.802 -0.105 0.385 RESID 76 (L): -2.146 ----- -2.366 -2.187 1.262 -0.215 RESID 77 (S): 1.159 ----- 0.444 -1.856 1.181 -0.438 RESID 78 (D): 5.862 ----- 2.290 1.610 -0.877 0.701 RESID 79 (E): 1.175 ----- 1.385 -0.945 1.063 -0.057 RESID 80 (L): -1.115 ----- 0.954 0.084 -0.127 -0.653 RESID 81 (D): 1.575 ----- 1.859 2.082 -0.740 0.206 RESID 82 (E): 3.809 ----- -0.332 0.004 -0.533 0.085 RESID 83 (K): -1.026 ----- 0.293 -0.023 0.154 0.128 RESID 84 (V): -1.143 ----- -0.245 -0.694 -0.362 0.155 RESID 85 (S): 0.758 ----- 0.490 -0.273 0.555 -0.502 RESID 86 (I): -0.043 ----- 0.769 2.036 0.963 0.633 RESID 87 (F): -0.707 ----- 0.891 -0.603 0.487 -1.002 RESID 88 (A): 0.396 ----- 0.215 0.092 0.707 0.726 RESID 89 (S): -0.694 ----- 0.335 -0.401 0.740 0.540 RESID 90 (R): 0.822 ----- 1.235 0.213 0.848 -0.106 RESID 91 (M): -0.783 ----- -0.299 -2.737 0.292 0.296 RESID 92 (T): -4.430 ----- 0.406 -1.392 ----- 0.114 RESID 93 (S): 3.167 ----- 0.713 -0.069 -0.197 0.280 RESID 94 (G): 3.231 ----- 0.957 0.918 ----- 0.995 RESID 95 (L): 1.749 ----- 0.262 1.444 0.649 0.487 RESID 96 (S): -3.479 ----- 0.521 1.089 ----- 0.130 RESID 97 (W): -1.874 ----- 1.073 0.844 -1.461 -0.474 RESID 98 (K): 0.202 ----- 1.828 1.247 -3.151 0.248 RESID 99 (I): 2.496 ----- -0.080 -0.947 0.419 -0.425 RESID 100 (Q): ----- ----- -0.134 0.187 ----- ----- RESID 101 (T): -2.568 ----- 1.279 -1.468 0.137 -1.004 RESID 102 (L): -0.380 ----- -0.627 1.087 -1.260 -0.790 RESID 103 (P): ----- ----- 1.919 -1.042 -0.380 ----- RESID 104 (S): 8.922 ----- 1.195 4.112 -0.227 0.878 RESID 105 (F): -6.768 ----- 2.415 -0.210 -0.842 -0.077 RESID 106 (F): 4.397 ----- 2.447 4.068 0.217 -0.199 RESID 107 (F): -6.172 ----- 0.855 0.348 -1.603 -0.247 RESID 108 (G): -1.236 ----- -1.481 0.481 ----- -0.467 RESID 109 (M): 0.273 ----- 0.837 0.406 -0.385 -0.000 RESID 110 (L): 1.033 ----- -0.091 0.594 -0.017 0.448 RESID 111 (L): -2.257 ----- 0.596 -0.290 -0.341 0.558 RESID 112 (A): 0.750 ----- -0.917 0.683 -0.151 0.988 RESID 113 (F): 2.291 ----- -1.471 3.151 2.078 1.225 RESID 114 (L): -4.050 ----- -0.890 -1.437 1.382 0.278 RESID 115 (W): -4.753 ----- 2.633 -2.714 ----- 1.424 RESID 116 (L): 1.005 ----- -0.084 1.737 -0.911 1.953 RESID 117 (P): ----- ----- -2.667 2.552 ----- ----- RESID 118 (A): -8.965 ----- -1.471 -0.776 -0.550 -0.842 RESID 119 (I): -0.777 ----- ----- -0.515 2.787 -0.744 RESID 121 (P): ----- ----- -1.130 0.312 ----- ----- RESID 122 (F): -5.662 ----- 0.604 0.815 0.333 -1.205 RESID 123 (A): 0.668 ----- -0.421 -0.211 -0.067 0.221 RESID 124 (G): -3.025 ----- -0.662 0.661 ----- 0.776 RESID 125 (I): -0.677 ----- 1.178 0.512 ----- -0.068 RESID 126 (A): 0.550 ----- 0.824 -0.201 0.284 0.624 RESID 127 (I): -1.298 ----- -0.139 -0.612 0.071 0.900 RESID 128 (S): 1.396 ----- -0.713 0.379 ----- 0.363 RESID 129 (Q): -2.614 ----- -1.617 -1.697 -0.168 0.260 RESID 130 (T): 0.010 ----- -0.476 -1.261 0.312 0.036 RESID 131 (L): 0.685 ----- 1.420 -0.487 -0.899 0.530 RESID 132 (L): 2.216 ----- 2.031 2.341 -3.108 0.520 RESID 133 (S): -0.819 ----- 0.945 -0.688 0.916 -0.434 RESID 134 (E): 3.009 ----- 1.308 0.752 -1.043 -0.197 RESID 135 (N): 1.493 ----- 0.649 0.381 -0.992 -0.017 RESID 136 (P): ----- ----- 0.243 -1.318 -0.180 ----- RESID 137 (L): 1.427 ----- 0.188 -0.899 -0.034 0.216 RESID 138 (V): 1.936 ----- 0.514 -0.737 0.500 0.268 RESID 139 (M): -0.141 ----- -0.598 -2.000 -0.736 -0.168 RESID 140 (L): -0.973 ----- -0.837 -1.363 0.018 -0.525 RESID 141 (S): -0.958 ----- -1.239 -1.093 0.920 -0.687 RESID 142 (Y): 1.017 ----- -0.767 0.977 0.369 -0.990 RESID 143 (G): -0.726 ----- -1.129 -0.971 ----- -0.727 RESID 144 (L): -2.790 ----- 0.052 -1.245 -0.133 0.484 RESID 145 (G): 0.401 ----- -0.777 -1.458 ----- 0.400 RESID 146 (M): -1.573 ----- -1.543 -0.698 -1.576 -0.477 RESID 147 (A): 1.076 ----- -0.776 -0.892 0.801 -0.336 RESID 148 (V): -0.030 ----- -0.686 -1.536 -0.197 0.477 RESID 149 (T): 0.441 ----- -0.337 -3.250 ----- -0.018 RESID 150 (I): 0.552 ----- 0.987 0.349 -1.262 0.500 RESID 151 (A): 0.898 ----- 0.993 -0.023 0.354 0.512 RESID 152 (A): -0.631 ----- 0.938 0.253 0.739 0.214 RESID 153 (V): 0.351 ----- 0.407 0.864 -1.159 0.438 RESID 154 (F): 0.389 ----- 0.307 -0.058 -0.261 0.172 RESID 155 (K): -1.258 ----- 1.678 -0.182 -0.359 0.325 RESID 156 (M): 2.579 ----- 1.527 0.666 1.139 0.491 RESID 157 (G): 2.139 ----- -0.704 0.706 ----- 1.003 RESID 158 (E): 5.109 ----- 2.385 3.729 -4.477 0.802 RESID 159 (K): -1.447 ----- 4.914 3.475 -2.137 -0.377 RESID 160 (F): -3.747 ----- 2.773 3.112 -0.299 -0.576 RESID 161 (V): 2.105 ----- 1.130 4.666 -2.309 0.171 RESID 162 (K): -11.311 ----- 3.144 1.835 -1.320 -0.926 RESID 163 (A): 0.794 ----- 3.659 2.036 1.118 -0.040 RESID 164 (N): -3.635 ----- -0.150 -0.725 0.835 -1.114 RESID 165 (F): -4.991 ----- 0.796 1.354 0.295 -0.940 RESID 166 (Q): 0.113 ----- 1.071 0.984 -0.668 -0.017 RESID 167 (L): 1.257 ----- 0.662 0.727 -0.212 0.348 RESID 168 (I): 3.541 ----- 2.050 0.148 -1.220 0.640 RESID 169 (R): 5.565 ----- -0.320 1.194 -0.103 1.372 RESID 170 (K): 1.306 ----- -0.303 1.270 0.436 0.060 RESID 171 (V): 3.378 ----- -0.137 0.895 0.101 0.921 RESID 172 (T): -0.201 ----- 0.038 ----- ----- 0.672 RESID 173 (G): 1.168 ----- -0.983 0.718 ----- 0.660 RESID 174 (A): -0.616 ----- -0.334 0.854 0.241 0.663 RESID 175 (I): -0.155 ----- 0.143 2.072 1.222 0.358 RESID 176 (V): -0.393 ----- -0.005 1.700 -0.785 0.555 RESID 177 (L): -2.546 ----- -0.003 0.502 0.332 0.687 RESID 178 (L): 1.898 ----- 0.137 -0.286 -0.339 0.769 RESID 179 (Y): 0.846 ----- 2.733 3.624 1.639 1.047 RESID 180 (L): -0.271 ----- -0.122 1.423 1.282 0.929 RESID 181 (A): 0.153 ----- 0.303 0.808 -0.938 0.475 RESID 182 (Y): -0.376 ----- ----- -2.779 ----- 1.135 RESID 183 (F): 6.953 ----- ----- 4.241 ----- 2.176 DATA CS_STAT_INFO N RMS: 3.158 ppm Count: 156 Average Difference: 0.290 +/- 3.155 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 1 Average Difference: 0.184 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.345 ppm Count: 157 Average Difference: -0.513 +/- 1.247 ppm DATA CS_STAT_INFO CA RMS: 1.677 ppm Count: 163 Average Difference: -0.492 +/- 1.608 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 131 Average Difference: 0.073 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 157 Average Difference: -0.235 +/- 0.628 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (A): N 121.533 121.533 122.512 -0.979 RESID 4 (A): C 177.632 177.632 179.157 -1.525 RESID 4 (A): CA 55.117 55.117 55.075 0.042 RESID 4 (A): CB 18.448 18.448 18.419 0.029 RESID 4 (A): H 7.977 7.977 8.591 -0.614 RESID 5 (F): N 119.988 119.988 119.481 0.507 RESID 5 (F): CA 60.759 60.759 60.279 0.480 RESID 5 (F): CB 39.221 39.221 38.532 0.688 RESID 5 (F): H 8.210 8.210 8.215 -0.005 RESID 6 (A): C 179.794 179.794 179.602 0.192 RESID 6 (A): CA 55.619 55.619 55.038 0.580 RESID 6 (A): CB 17.911 17.911 17.853 0.058 RESID 6 (A): H 8.417 8.417 7.626 0.791 RESID 7 (L): N 115.852 115.852 119.097 -3.245 RESID 7 (L): C 180.196 180.196 179.551 0.645 RESID 7 (L): CA 57.528 57.528 57.174 0.354 RESID 7 (L): CB 40.060 40.060 40.941 -0.881 RESID 7 (L): H 8.741 8.741 7.372 1.369 RESID 8 (G): N 110.199 110.199 107.249 2.950 RESID 8 (G): C 176.430 176.430 176.368 0.062 RESID 8 (G): CA 46.960 46.960 47.485 -0.525 RESID 8 (G): H 8.179 8.179 7.758 0.421 RESID 9 (I): N 122.346 122.346 119.466 2.880 RESID 9 (I): C 178.143 178.143 177.500 0.643 RESID 9 (I): CA 65.048 65.048 64.312 0.736 RESID 9 (I): CB 36.841 36.841 37.362 -0.521 RESID 9 (I): H 7.788 7.788 7.277 0.511 RESID 10 (L): N 117.560 117.560 120.400 -2.840 RESID 10 (L): C 179.501 179.501 179.016 0.485 RESID 10 (L): CA 58.068 58.068 58.023 0.045 RESID 10 (L): CB 40.776 40.776 41.184 -0.408 RESID 10 (L): H 8.044 8.044 7.518 0.526 RESID 11 (S): N 113.830 113.830 114.482 -0.652 RESID 11 (S): CA 61.769 61.769 60.974 0.795 RESID 11 (S): CB 63.395 63.395 63.455 -0.060 RESID 11 (S): H 8.140 8.140 7.433 0.707 RESID 12 (V): N 121.343 121.343 121.084 0.259 RESID 12 (V): C 176.753 176.753 177.355 -0.602 RESID 12 (V): CA 64.583 64.583 65.445 -0.862 RESID 12 (V): CB 31.067 31.067 31.614 -0.547 RESID 12 (V): H 7.587 7.587 7.271 0.316 RESID 13 (F): N 115.225 115.225 119.723 -4.498 RESID 13 (F): C 177.349 177.349 175.514 1.835 RESID 13 (F): CA 58.730 58.730 60.954 -2.224 RESID 13 (F): CB 39.785 39.785 39.305 0.480 RESID 13 (F): H 7.474 7.474 7.495 -0.021 RESID 14 (S): N 116.075 116.075 115.739 0.336 RESID 14 (S): H 7.955 7.955 7.970 -0.015 RESID 15 (P): C 177.590 177.590 175.685 1.905 RESID 15 (P): CA 65.464 65.464 62.124 3.340 RESID 16 (A): N 116.288 116.288 120.903 -4.615 RESID 16 (A): C 177.563 177.563 176.756 0.807 RESID 16 (A): CA 53.010 53.010 51.048 1.962 RESID 16 (A): CB 19.975 19.975 21.149 -1.175 RESID 16 (A): H 7.455 7.455 8.012 -0.557 RESID 17 (V): N 112.072 112.072 118.890 -6.818 RESID 17 (V): CA 63.117 63.117 62.999 0.118 RESID 17 (V): CB 33.209 33.209 32.294 0.915 RESID 17 (V): H 7.525 7.525 8.557 -1.032 RESID 18 (L): N 121.205 121.205 124.105 -2.900 RESID 18 (L): CA 58.971 58.971 58.582 0.389 RESID 18 (L): CB 41.161 41.161 39.748 1.413 RESID 18 (L): H 8.191 8.191 8.415 -0.224 RESID 19 (P): C 177.697 177.697 177.031 0.666 RESID 19 (P): CA 65.181 65.181 65.721 -0.540 RESID 20 (V): N 111.723 111.723 110.312 1.411 RESID 20 (V): C 177.137 177.137 176.862 0.275 RESID 20 (V): CA 62.494 62.494 62.694 -0.200 RESID 20 (V): CB 31.677 31.677 30.880 0.797 RESID 20 (V): H 7.571 7.571 7.483 0.088 RESID 21 (V): N 121.705 121.705 122.598 -0.893 RESID 21 (V): CA 68.305 68.305 67.792 0.513 RESID 21 (V): H 7.732 7.732 8.503 -0.771 RESID 24 (I): C 174.359 174.359 175.879 -1.520 RESID 25 (F): N 120.132 120.132 116.671 3.461 RESID 25 (F): C 175.945 175.945 174.560 1.385 RESID 25 (F): CA 60.544 60.544 58.836 1.708 RESID 25 (F): H 8.082 8.082 7.954 0.128 RESID 26 (A): N 121.341 121.341 119.797 1.544 RESID 26 (A): CB 19.784 19.784 21.168 -1.384 RESID 26 (A): H 7.539 7.539 7.626 -0.087 RESID 27 (G): N 107.530 107.530 107.350 0.180 RESID 27 (G): C 174.252 174.252 173.409 0.843 RESID 27 (G): CA 45.474 45.474 44.738 0.736 RESID 27 (G): H 7.997 7.997 8.520 -0.523 RESID 28 (S): N 116.299 116.299 116.710 -0.411 RESID 28 (S): C 175.759 175.759 173.336 2.423 RESID 28 (S): CA 58.526 58.526 58.054 0.472 RESID 28 (S): CB 64.373 64.373 64.488 -0.115 RESID 28 (S): H 8.115 8.115 8.376 -0.261 RESID 34 (D): C 177.621 177.621 178.245 -0.624 RESID 34 (D): CA 57.082 57.082 57.000 0.082 RESID 35 (A): N 120.662 120.662 121.894 -1.232 RESID 35 (A): C 179.168 179.168 179.548 -0.380 RESID 35 (A): CA 55.459 55.459 54.552 0.907 RESID 35 (A): CB 18.819 18.819 18.160 0.659 RESID 35 (A): H 8.090 8.090 7.334 0.756 RESID 36 (F): N 117.638 117.638 119.997 -2.359 RESID 36 (F): C 177.057 177.057 177.540 -0.483 RESID 36 (F): CA 61.472 61.472 61.967 -0.494 RESID 36 (F): CB 38.860 38.860 39.483 -0.623 RESID 36 (F): H 8.227 8.227 8.360 -0.133 RESID 37 (L): N 119.312 119.312 120.632 -1.320 RESID 37 (L): C 179.798 179.798 178.772 1.026 RESID 37 (L): CA 58.181 58.181 58.269 -0.088 RESID 37 (L): CB 40.835 40.835 42.153 -1.317 RESID 37 (L): H 8.588 8.588 8.394 0.194 RESID 38 (I): N 119.057 119.057 119.229 -0.172 RESID 38 (I): C 177.597 177.597 178.226 -0.629 RESID 38 (I): CA 64.827 64.827 64.334 0.493 RESID 38 (I): CB 36.321 36.321 36.751 -0.430 RESID 38 (I): H 7.932 7.932 7.600 0.332 RESID 39 (V): N 118.758 118.758 119.426 -0.668 RESID 39 (V): C 179.533 179.533 177.741 1.792 RESID 39 (V): CA 66.687 66.687 66.380 0.307 RESID 39 (V): CB 30.598 30.598 30.786 -0.188 RESID 39 (V): H 7.922 7.922 7.483 0.439 RESID 40 (A): N 125.385 125.385 120.996 4.389 RESID 40 (A): C 179.200 179.200 179.679 -0.479 RESID 40 (A): CA 55.283 55.283 54.910 0.373 RESID 40 (A): CB 17.197 17.197 18.538 -1.341 RESID 40 (A): H 9.091 9.091 7.351 1.740 RESID 41 (G): N 106.978 106.978 106.986 -0.008 RESID 41 (G): C 176.171 176.171 175.935 0.236 RESID 41 (G): CA 47.322 47.322 47.084 0.238 RESID 41 (G): H 8.565 8.565 7.891 0.674 RESID 42 (L): N 126.914 126.914 119.456 7.458 RESID 42 (L): C 178.119 178.119 178.625 -0.506 RESID 42 (L): CA 58.523 58.523 58.206 0.317 RESID 42 (L): CB 42.125 42.125 41.033 1.092 RESID 42 (L): H 8.573 8.573 7.663 0.910 RESID 46 (M): N 121.710 121.710 121.003 0.707 RESID 46 (M): C 179.540 179.540 179.055 0.485 RESID 46 (M): CA 55.968 55.968 57.428 -1.460 RESID 46 (M): H 8.589 8.589 7.644 0.945 RESID 47 (L): N 117.448 117.448 120.674 -3.226 RESID 47 (L): HA 3.992 3.992 4.207 -0.215 RESID 47 (L): C 179.082 179.082 179.144 -0.062 RESID 47 (L): CA 58.157 58.157 57.738 0.419 RESID 47 (L): CB 41.858 41.858 40.717 1.141 RESID 47 (L): H 8.769 8.769 8.160 0.609 RESID 48 (I): N 117.500 117.500 118.885 -1.385 RESID 48 (I): C 180.298 180.298 177.221 3.077 RESID 48 (I): CA 65.627 65.627 63.817 1.810 RESID 48 (I): CB 37.839 37.839 37.888 -0.049 RESID 48 (I): H 8.093 8.093 7.500 0.593 RESID 49 (L): N 123.708 123.708 120.466 3.242 RESID 49 (L): C 179.721 179.721 177.080 2.641 RESID 49 (L): CA 58.788 58.788 56.722 2.066 RESID 49 (L): CB 40.761 40.761 42.297 -1.536 RESID 49 (L): H 8.833 8.833 7.574 1.259 RESID 50 (G): N 109.284 109.284 105.909 3.375 RESID 50 (G): C 176.937 176.937 174.170 2.767 RESID 50 (G): CA 47.821 47.821 45.420 2.401 RESID 50 (G): H 9.658 9.658 7.496 2.162 RESID 51 (Y): N 125.640 125.640 120.699 4.941 RESID 51 (Y): C 177.102 177.102 175.532 1.570 RESID 51 (Y): CA 61.948 61.948 59.730 2.218 RESID 51 (Y): CB 38.871 38.871 37.715 1.157 RESID 51 (Y): H 8.795 8.795 8.296 0.499 RESID 52 (T): N 116.273 116.273 114.820 1.453 RESID 52 (T): C 176.969 176.969 172.805 4.164 RESID 52 (T): CA 67.972 67.972 63.472 4.500 RESID 52 (T): H 8.456 8.456 8.606 -0.150 RESID 53 (A): N 122.122 122.122 128.277 -6.155 RESID 53 (A): C 179.907 179.907 175.866 4.041 RESID 53 (A): CA 55.722 55.722 51.860 3.862 RESID 53 (A): CB 18.786 18.786 19.292 -0.506 RESID 53 (A): H 9.058 9.058 7.694 1.364 RESID 54 (S): N 115.434 115.434 116.518 -1.084 RESID 54 (S): C 176.433 176.433 174.191 2.242 RESID 54 (S): CA 55.828 55.828 59.385 -3.557 RESID 54 (S): H 8.040 8.040 8.788 -0.748 RESID 55 (L): N 123.045 123.045 120.404 2.641 RESID 55 (L): C 178.789 178.789 175.835 2.954 RESID 55 (L): CA 57.633 57.633 54.242 3.390 RESID 55 (L): CB 41.293 41.293 42.136 -0.843 RESID 55 (L): H 8.255 8.255 8.131 0.124 RESID 56 (F): N 114.426 114.426 117.480 -3.054 RESID 56 (F): C 177.507 177.507 175.505 2.002 RESID 56 (F): CA 61.068 61.068 58.347 2.721 RESID 56 (F): CB 40.107 40.107 39.546 0.561 RESID 56 (F): H 7.590 7.590 7.972 -0.382 RESID 57 (F): N 114.701 114.701 117.974 -3.273 RESID 57 (F): C 176.203 176.203 175.438 0.765 RESID 57 (F): CA 58.503 58.503 56.958 1.545 RESID 57 (F): CB 41.114 41.114 39.232 1.882 RESID 57 (F): H 8.514 8.514 5.862 2.652 RESID 58 (G): N 111.041 111.041 109.161 1.880 RESID 58 (G): C 174.240 174.240 175.617 -1.377 RESID 58 (G): CA 44.827 44.827 46.976 -2.149 RESID 58 (G): H 7.998 7.998 7.378 0.620 RESID 59 (F): N 127.950 127.950 120.298 7.652 RESID 59 (F): C 176.612 176.612 177.399 -0.787 RESID 59 (F): CA 61.598 61.598 59.485 2.113 RESID 59 (F): CB 40.870 40.870 38.691 2.179 RESID 59 (F): H 9.105 9.105 7.979 1.126 RESID 60 (F): N 114.868 114.868 120.715 -5.847 RESID 60 (F): C 177.989 177.989 177.263 0.726 RESID 60 (F): CA 61.517 61.517 61.684 -0.167 RESID 60 (F): CB 38.248 38.248 39.264 -1.016 RESID 60 (F): H 8.796 8.796 7.940 0.856 RESID 61 (R): N 118.812 118.812 119.369 -0.557 RESID 61 (R): C 177.813 177.813 178.329 -0.516 RESID 61 (R): CA 60.497 60.497 58.726 1.771 RESID 61 (R): CB 28.915 28.915 29.590 -0.674 RESID 61 (R): H 7.600 7.600 7.787 -0.187 RESID 62 (V): N 119.157 119.157 119.178 -0.021 RESID 62 (V): C 177.670 177.670 177.652 0.018 RESID 62 (V): CA 66.749 66.749 65.161 1.588 RESID 62 (V): CB 30.306 30.306 31.660 -1.355 RESID 62 (V): H 7.679 7.679 7.504 0.175 RESID 63 (V): N 117.999 117.999 119.124 -1.125 RESID 63 (V): C 177.639 177.639 178.030 -0.391 RESID 63 (V): CA 66.836 66.836 65.109 1.727 RESID 63 (V): CB 30.496 30.496 30.077 0.419 RESID 63 (V): H 7.429 7.429 7.769 -0.340 RESID 64 (A): N 120.451 120.451 122.263 -1.812 RESID 64 (A): C 179.134 179.134 179.196 -0.062 RESID 64 (A): CA 55.618 55.618 54.299 1.319 RESID 64 (A): CB 17.950 17.950 17.619 0.331 RESID 64 (A): H 8.169 8.169 7.455 0.714 RESID 65 (M): N 116.532 116.532 117.232 -0.700 RESID 65 (M): C 177.961 177.961 178.233 -0.272 RESID 65 (M): CA 58.161 58.161 57.359 0.802 RESID 65 (M): CB 31.208 31.208 31.435 -0.227 RESID 65 (M): H 7.857 7.857 7.411 0.446 RESID 66 (L): C 179.022 179.022 179.098 -0.076 RESID 66 (L): CA 58.412 58.412 58.051 0.361 RESID 67 (F): N 116.877 116.877 116.588 0.289 RESID 67 (F): C 177.908 177.908 178.611 -0.703 RESID 67 (F): CA 62.402 62.402 59.408 2.994 RESID 67 (F): CB 39.203 39.203 36.989 2.215 RESID 67 (F): H 7.923 7.923 7.236 0.687 RESID 68 (L): N 118.860 118.860 118.863 -0.003 RESID 68 (L): C 179.032 179.032 178.777 0.255 RESID 68 (L): CA 58.397 58.397 57.386 1.011 RESID 68 (L): CB 40.803 40.803 40.553 0.250 RESID 68 (L): H 8.167 8.167 7.674 0.493 RESID 71 (F): N 120.700 120.700 117.878 2.822 RESID 71 (F): C 177.670 177.670 177.467 0.203 RESID 71 (F): CA 60.528 60.528 60.196 0.332 RESID 71 (F): H 7.847 7.847 6.954 0.893 RESID 72 (A): N 120.506 120.506 122.878 -2.372 RESID 72 (A): C 178.944 178.944 179.441 -0.497 RESID 72 (A): CA 55.461 55.461 55.169 0.292 RESID 72 (A): CB 17.829 17.829 17.823 0.006 RESID 72 (A): H 8.533 8.533 8.529 0.004 RESID 73 (L): N 115.071 115.071 118.446 -3.375 RESID 73 (L): C 180.831 180.831 179.175 1.656 RESID 73 (L): CA 58.091 58.091 57.856 0.235 RESID 73 (L): CB 41.082 41.082 41.554 -0.472 RESID 73 (L): H 8.458 8.458 7.688 0.770 RESID 74 (I): N 121.365 121.365 118.115 3.250 RESID 74 (I): C 178.287 178.287 178.572 -0.285 RESID 74 (I): CA 65.335 65.335 64.419 0.915 RESID 74 (I): CB 37.453 37.453 37.673 -0.220 RESID 74 (I): H 8.220 8.220 7.276 0.944 RESID 75 (L): N 119.200 119.200 121.149 -1.949 RESID 75 (L): C 177.548 177.548 178.039 -0.491 RESID 75 (L): CA 56.938 56.938 57.987 -1.049 RESID 75 (L): CB 41.541 41.541 41.788 -0.247 RESID 75 (L): H 7.866 7.866 7.514 0.352 RESID 76 (L): N 116.338 116.338 115.860 0.478 RESID 76 (L): C 176.889 176.889 178.573 -1.684 RESID 76 (L): CA 54.807 54.807 56.943 -2.136 RESID 76 (L): CB 41.830 41.830 41.350 0.480 RESID 76 (L): H 7.432 7.432 8.097 -0.665 RESID 77 (S): N 114.630 114.630 113.018 1.612 RESID 77 (S): C 174.752 174.752 175.195 -0.443 RESID 77 (S): CA 58.967 58.967 60.778 -1.811 RESID 77 (S): CB 64.686 64.686 63.654 1.032 RESID 77 (S): H 7.423 7.423 7.903 -0.480 RESID 78 (D): N 123.054 123.054 121.257 1.797 RESID 78 (D): C 176.716 176.716 175.402 1.314 RESID 78 (D): CA 54.848 54.848 55.715 -0.867 RESID 78 (D): CB 40.423 40.423 40.091 0.332 RESID 78 (D): H 8.294 8.294 7.713 0.581 RESID 79 (E): N 119.104 119.104 120.399 -1.295 RESID 79 (E): C 176.391 176.391 175.515 0.876 RESID 79 (E): CA 56.258 56.258 55.135 1.123 RESID 79 (E): CB 29.656 29.656 29.136 0.520 RESID 79 (E): H 8.384 8.384 8.358 0.026 RESID 80 (L): N 121.254 121.254 120.713 0.541 RESID 80 (L): C 177.164 177.164 175.416 1.748 RESID 80 (L): CA 54.670 54.670 55.636 -0.966 RESID 80 (L): CB 42.633 42.633 40.201 2.432 RESID 80 (L): H 7.637 7.637 8.703 -1.066 RESID 81 (D): N 123.410 123.410 120.254 3.156 RESID 81 (D): C 177.552 177.552 175.729 1.823 RESID 81 (D): CA 55.110 55.110 52.724 2.386 RESID 81 (D): CB 42.693 42.693 43.545 -0.852 RESID 81 (D): H 8.403 8.403 7.955 0.448 RESID 82 (E): N 125.047 125.047 119.568 5.479 RESID 82 (E): C 178.198 178.198 177.258 0.940 RESID 82 (E): CA 59.221 59.221 57.530 1.691 RESID 82 (E): CB 29.176 29.176 29.869 -0.693 RESID 82 (E): H 8.744 8.744 8.735 0.009 RESID 83 (K): N 118.476 118.476 119.664 -1.188 RESID 83 (K): C 179.356 179.356 177.558 1.798 RESID 83 (K): CA 59.170 59.170 57.682 1.488 RESID 83 (K): CB 31.509 31.509 32.431 -0.922 RESID 83 (K): H 8.607 8.607 7.634 0.973 RESID 84 (V): N 118.407 118.407 114.443 3.964 RESID 84 (V): C 177.653 177.653 177.263 0.390 RESID 84 (V): CA 65.416 65.416 65.171 0.245 RESID 84 (V): CB 31.313 31.313 31.375 -0.062 RESID 84 (V): H 7.870 7.870 7.484 0.386 RESID 85 (S): N 116.146 116.146 115.906 0.240 RESID 85 (S): C 177.496 177.496 176.560 0.936 RESID 85 (S): CA 61.764 61.764 61.762 0.002 RESID 85 (S): CB 63.654 63.654 62.838 0.816 RESID 85 (S): H 8.083 8.083 7.879 0.204 RESID 86 (I): N 122.570 122.570 117.260 5.310 RESID 86 (I): C 178.698 178.698 177.673 1.025 RESID 86 (I): CA 64.526 64.526 63.986 0.540 RESID 86 (I): CB 37.393 37.393 37.197 0.196 RESID 86 (I): H 8.102 8.102 7.163 0.939 RESID 87 (F): N 121.340 121.340 119.320 2.020 RESID 87 (F): C 177.671 177.671 177.908 -0.237 RESID 87 (F): CA 61.098 61.098 59.759 1.339 RESID 87 (F): CB 39.151 39.151 36.877 2.274 RESID 87 (F): H 7.719 7.719 7.311 0.408 RESID 88 (A): N 120.921 120.921 121.107 -0.186 RESID 88 (A): C 180.030 180.030 179.451 0.579 RESID 88 (A): CA 55.147 55.147 55.015 0.132 RESID 88 (A): CB 19.053 19.053 18.095 0.958 RESID 88 (A): H 8.679 8.679 7.689 0.990 RESID 89 (S): N 114.285 114.285 114.855 -0.570 RESID 89 (S): C 177.040 177.040 176.524 0.516 RESID 89 (S): CA 61.314 61.314 61.908 -0.595 RESID 89 (S): CB 63.371 63.371 62.860 0.511 RESID 89 (S): H 8.242 8.242 7.749 0.493 RESID 90 (R): N 121.829 121.829 121.810 0.019 RESID 90 (R): C 179.247 179.247 178.365 0.882 RESID 90 (R): CA 58.444 58.444 58.333 0.112 RESID 90 (R): CB 29.532 29.532 29.172 0.360 RESID 90 (R): H 7.907 7.907 8.366 -0.459 RESID 91 (M): N 117.124 117.124 119.211 -2.087 RESID 91 (M): C 177.504 177.504 177.930 -0.426 RESID 91 (M): CA 57.152 57.152 60.348 -3.196 RESID 91 (M): CB 32.510 32.510 32.598 -0.088 RESID 91 (M): H 7.930 7.930 7.827 0.103 RESID 92 (T): N 108.478 108.478 112.890 -4.412 RESID 92 (T): C 176.367 176.367 176.657 -0.290 RESID 92 (T): CA 63.564 63.564 65.487 -1.923 RESID 92 (T): H 7.847 7.847 7.840 0.007 RESID 93 (S): N 117.950 117.950 117.536 0.414 RESID 93 (S): C 176.552 176.552 176.608 -0.056 RESID 93 (S): CA 60.821 60.821 61.178 -0.357 RESID 93 (S): CB 63.311 63.311 63.291 0.020 RESID 93 (S): H 7.732 7.732 7.816 -0.084 RESID 94 (G): N 111.265 111.265 107.874 3.391 RESID 94 (G): C 175.198 175.198 173.848 1.350 RESID 94 (G): CA 46.021 46.021 44.900 1.121 RESID 94 (G): H 8.419 8.419 8.134 0.285 RESID 95 (L): N 121.019 121.019 118.542 2.477 RESID 95 (L): C 177.810 177.810 176.258 1.552 RESID 95 (L): CA 56.012 56.012 56.147 -0.135 RESID 95 (L): CB 42.122 42.122 42.380 -0.258 RESID 95 (L): H 7.849 7.849 7.720 0.129 RESID 96 (S): N 115.465 115.465 118.887 -3.422 RESID 96 (S): C 175.543 175.543 174.964 0.579 RESID 96 (S): CA 60.151 60.151 57.687 2.464 RESID 96 (S): H 8.349 8.349 8.219 0.130 RESID 97 (W): N 121.711 121.711 121.598 0.113 RESID 97 (W): C 176.973 176.973 176.435 0.538 RESID 97 (W): CA 58.250 58.250 57.448 0.802 RESID 97 (W): CB 28.899 28.899 30.020 -1.121 RESID 97 (W): H 7.723 7.723 8.418 -0.695 RESID 98 (K): N 119.868 119.868 119.987 -0.119 RESID 98 (K): C 178.021 178.021 177.684 0.337 RESID 98 (K): CA 56.340 56.340 56.693 -0.353 RESID 98 (K): CB 31.933 31.933 33.332 -1.399 RESID 98 (K): H 7.855 7.855 8.406 -0.551 RESID 99 (I): N 120.044 120.044 122.663 -2.619 RESID 99 (I): C 176.769 176.769 177.646 -0.877 RESID 99 (I): CA 62.758 62.758 63.137 -0.379 RESID 99 (I): CB 37.809 37.809 36.789 1.020 RESID 99 (I): H 8.069 8.069 8.278 -0.209 RESID 100 (Q): C 176.315 176.315 175.429 0.886 RESID 100 (Q): CA 57.486 57.486 55.494 1.992 RESID 101 (T): N 109.873 109.873 114.738 -4.865 RESID 101 (T): C 174.664 174.664 174.564 0.100 RESID 101 (T): CA 61.709 61.709 62.785 -1.075 RESID 101 (T): CB 69.290 69.290 69.889 -0.599 RESID 101 (T): H 7.508 7.508 7.234 0.274 RESID 102 (L): N 124.434 124.434 125.921 -1.487 RESID 102 (L): C 174.681 174.681 175.821 -1.140 RESID 102 (L): CA 53.063 53.063 52.708 0.355 RESID 102 (L): CB 41.139 41.139 42.077 -0.938 RESID 102 (L): H 7.569 7.569 8.765 -1.196 RESID 103 (P): C 178.076 178.076 175.675 2.401 RESID 103 (P): CA 62.570 62.570 62.719 -0.149 RESID 103 (P): CB 31.534 31.534 30.570 0.964 RESID 104 (S): N 119.929 119.929 117.281 2.648 RESID 104 (S): C 176.432 176.432 174.332 2.100 RESID 104 (S): CA 61.976 61.976 57.338 4.638 RESID 104 (S): CB 63.611 63.611 63.655 -0.044 RESID 104 (S): H 8.784 8.784 8.003 0.781 RESID 105 (F): N 119.519 119.519 121.191 -1.672 RESID 105 (F): C 176.852 176.852 173.983 2.869 RESID 105 (F): CA 60.162 60.162 58.010 2.152 RESID 105 (F): CB 38.455 38.455 38.470 -0.015 RESID 105 (F): H 8.620 8.620 7.765 0.855 RESID 106 (F): N 118.809 118.809 114.860 3.949 RESID 106 (F): C 176.741 176.741 175.052 1.689 RESID 106 (F): CA 61.421 61.421 58.056 3.365 RESID 106 (F): CB 38.788 38.788 36.232 2.556 RESID 106 (F): H 7.519 7.519 7.121 0.398 RESID 107 (F): N 117.382 117.382 122.014 -4.632 RESID 107 (F): C 177.771 177.771 177.526 0.245 RESID 107 (F): CA 61.099 61.099 61.500 -0.401 RESID 107 (F): CB 38.677 38.677 38.683 -0.006 RESID 107 (F): H 7.903 7.903 8.569 -0.666 RESID 108 (G): N 105.340 105.340 106.029 -0.689 RESID 108 (G): C 174.574 174.574 175.874 -1.300 RESID 108 (G): CA 47.508 47.508 47.120 0.388 RESID 108 (G): H 8.351 8.351 8.878 -0.527 RESID 109 (M): N 119.831 119.831 119.615 0.216 RESID 109 (M): C 177.522 177.522 177.327 0.195 RESID 109 (M): CA 58.658 58.658 58.247 0.411 RESID 109 (M): CB 32.106 32.106 32.037 0.069 RESID 109 (M): H 7.919 7.919 7.648 0.271 RESID 110 (L): N 119.908 119.908 119.729 0.179 RESID 110 (L): C 178.170 178.170 178.277 -0.107 RESID 110 (L): CA 57.941 57.941 57.403 0.538 RESID 110 (L): CB 41.055 41.055 41.330 -0.275 RESID 110 (L): H 7.744 7.744 7.189 0.555 RESID 111 (L): N 116.594 116.594 118.811 -2.217 RESID 111 (L): C 178.960 178.960 177.882 1.078 RESID 111 (L): CA 57.366 57.366 57.370 -0.004 RESID 111 (L): CB 40.259 40.259 40.688 -0.429 RESID 111 (L): H 7.732 7.732 7.493 0.239 RESID 112 (A): N 121.020 121.020 120.037 0.983 RESID 112 (A): C 178.700 178.700 178.864 -0.164 RESID 112 (A): CA 55.432 55.432 54.970 0.462 RESID 112 (A): CB 18.214 18.214 18.111 0.103 RESID 112 (A): H 8.121 8.121 7.249 0.872 RESID 113 (F): N 118.369 118.369 115.403 2.966 RESID 113 (F): C 176.091 176.091 177.225 -1.134 RESID 113 (F): CA 61.388 61.388 58.500 2.888 RESID 113 (F): CB 39.688 39.688 37.526 2.162 RESID 113 (F): H 8.237 8.237 6.919 1.318 RESID 114 (L): N 114.214 114.214 119.001 -4.787 RESID 114 (L): C 177.038 177.038 178.344 -1.306 RESID 114 (L): CA 56.358 56.358 57.590 -1.232 RESID 114 (L): CB 42.716 42.716 42.061 0.655 RESID 114 (L): H 7.576 7.576 7.307 0.269 RESID 115 (W): N 112.667 112.667 116.343 -3.676 RESID 115 (W): C 180.163 180.163 178.007 2.156 RESID 115 (W): CA 55.930 55.930 59.079 -3.149 RESID 115 (W): H 8.542 8.542 7.025 1.517 RESID 116 (L): N 122.144 122.144 122.744 -0.600 RESID 116 (L): C 175.953 175.953 176.501 -0.548 RESID 116 (L): CA 59.924 59.924 57.929 1.995 RESID 116 (L): CB 39.097 39.097 39.231 -0.134 RESID 116 (L): H 8.996 8.996 7.593 1.403 RESID 117 (P): C 174.220 174.220 176.589 -2.369 RESID 117 (P): CA 66.300 66.300 64.203 2.097 RESID 118 (A): N 110.603 110.603 118.454 -7.851 RESID 118 (A): C 177.162 177.162 176.431 0.731 RESID 118 (A): CA 52.670 52.670 51.999 0.671 RESID 118 (A): CB 18.853 18.853 20.610 -1.757 RESID 118 (A): H 6.633 6.633 7.562 -0.929 RESID 119 (I): N 113.492 113.492 115.065 -1.573 RESID 119 (I): CA 63.703 63.703 62.653 1.050 RESID 119 (I): CB 39.605 39.605 38.025 1.580 RESID 119 (I): H 7.693 7.693 7.924 -0.231 RESID 121 (P): C 178.089 178.089 178.945 -0.856 RESID 121 (P): CA 66.004 66.004 66.020 -0.016 RESID 122 (F): N 113.797 113.797 118.232 -4.435 RESID 122 (F): C 177.713 177.713 176.894 0.819 RESID 122 (F): CA 61.566 61.566 61.058 0.508 RESID 122 (F): CB 38.983 38.983 38.806 0.177 RESID 122 (F): H 6.846 6.846 8.028 -1.182 RESID 123 (A): N 121.512 121.512 121.381 0.131 RESID 123 (A): C 179.318 179.318 179.568 -0.250 RESID 123 (A): CA 54.975 54.975 55.136 -0.161 RESID 123 (A): CB 17.881 17.881 18.134 -0.253 RESID 123 (A): H 8.411 8.411 8.288 0.123 RESID 124 (G): N 104.093 104.093 107.152 -3.059 RESID 124 (G): C 175.410 175.410 176.160 -0.750 RESID 124 (G): CA 47.370 47.370 46.777 0.593 RESID 124 (G): H 8.455 8.455 7.997 0.458 RESID 125 (I): N 121.895 121.895 119.671 2.224 RESID 125 (I): C 178.329 178.329 177.409 0.920 RESID 125 (I): CA 64.412 64.412 64.386 0.026 RESID 125 (I): H 7.954 7.954 8.311 -0.357 RESID 126 (A): N 122.768 122.768 122.384 0.384 RESID 126 (A): C 180.341 180.341 179.508 0.833 RESID 126 (A): CA 55.266 55.266 55.409 -0.143 RESID 126 (A): CB 18.226 18.226 18.219 0.007 RESID 126 (A): H 8.142 8.142 7.667 0.475 RESID 127 (I): N 116.752 116.752 115.576 1.176 RESID 127 (I): C 177.993 177.993 177.533 0.460 RESID 127 (I): CA 63.877 63.877 63.913 -0.036 RESID 127 (I): CB 37.657 37.657 37.540 0.117 RESID 127 (I): H 8.335 8.335 7.405 0.930 RESID 128 (S): N 116.351 116.351 116.484 -0.133 RESID 128 (S): C 175.796 175.796 176.335 -0.539 RESID 128 (S): CA 61.818 61.818 60.828 0.990 RESID 128 (S): H 7.939 7.939 7.560 0.379 RESID 129 (Q): N 118.082 118.082 120.235 -2.153 RESID 129 (Q): C 177.419 177.419 178.342 -0.923 RESID 129 (Q): CA 57.106 57.106 58.248 -1.142 RESID 129 (Q): CB 28.631 28.631 28.845 -0.214 RESID 129 (Q): H 7.943 7.943 7.750 0.193 RESID 130 (T): N 113.484 113.484 114.439 -0.955 RESID 130 (T): C 175.627 175.627 174.743 0.884 RESID 130 (T): CA 63.758 63.758 65.276 -1.518 RESID 130 (T): CB 69.182 69.182 69.163 0.019 RESID 130 (T): H 7.686 7.686 7.527 0.159 RESID 131 (L): N 121.347 121.347 121.174 0.173 RESID 131 (L): C 177.522 177.522 174.993 2.529 RESID 131 (L): CA 56.307 56.307 54.800 1.508 RESID 131 (L): CB 41.711 41.711 42.330 -0.619 RESID 131 (L): H 8.071 8.071 7.311 0.760 RESID 132 (L): N 118.162 118.162 126.297 -8.135 RESID 132 (L): C 177.461 177.461 175.414 2.047 RESID 132 (L): CA 55.264 55.264 56.525 -1.261 RESID 132 (L): CB 41.613 41.613 42.826 -1.213 RESID 132 (L): H 7.810 7.810 8.435 -0.625 RESID 133 (S): N 114.244 114.244 114.095 0.149 RESID 133 (S): C 174.363 174.363 174.267 0.096 RESID 133 (S): CA 59.019 59.019 57.653 1.366 RESID 133 (S): CB 64.634 64.634 63.896 0.738 RESID 133 (S): H 7.829 7.829 7.961 -0.132 RESID 134 (E): N 120.151 120.151 123.180 -3.029 RESID 134 (E): C 175.935 175.935 175.814 0.121 RESID 134 (E): CA 56.301 56.301 58.525 -2.224 RESID 134 (E): CB 30.129 30.129 29.716 0.413 RESID 134 (E): H 8.054 8.054 8.604 -0.550 RESID 135 (N): N 118.890 118.890 117.956 0.934 RESID 135 (N): C 174.272 174.272 174.332 -0.060 RESID 135 (N): CA 51.390 51.390 53.021 -1.631 RESID 135 (N): CB 39.129 39.129 38.102 1.027 RESID 135 (N): H 8.305 8.305 8.422 -0.117 RESID 136 (P): C 177.960 177.960 178.293 -0.333 RESID 136 (P): CA 64.530 64.530 64.750 -0.220 RESID 136 (P): CB 31.809 31.809 32.516 -0.707 RESID 137 (L): N 117.735 117.735 120.165 -2.430 RESID 137 (L): C 179.217 179.217 179.339 -0.122 RESID 137 (L): CA 57.039 57.039 58.373 -1.334 RESID 137 (L): CB 40.799 40.799 41.109 -0.310 RESID 137 (L): H 8.248 8.248 7.901 0.347 RESID 138 (V): N 119.589 119.589 119.239 0.350 RESID 138 (V): C 177.894 177.894 176.922 0.972 RESID 138 (V): CA 64.727 64.727 66.432 -1.705 RESID 138 (V): CB 31.347 31.347 31.525 -0.178 RESID 138 (V): H 7.483 7.483 7.686 -0.203 RESID 139 (M): N 119.431 119.431 119.106 0.325 RESID 139 (M): C 177.988 177.988 178.105 -0.117 RESID 139 (M): CA 57.403 57.403 59.105 -1.702 RESID 139 (M): CB 31.709 31.709 32.450 -0.741 RESID 139 (M): H 7.837 7.837 7.330 0.507 RESID 140 (L): N 119.686 119.686 120.342 -0.656 RESID 140 (L): C 177.916 177.916 178.525 -0.609 RESID 140 (L): CA 56.877 56.877 58.286 -1.409 RESID 140 (L): CB 41.491 41.491 41.976 -0.485 RESID 140 (L): H 7.926 7.926 8.710 -0.784 RESID 141 (S): N 114.167 114.167 115.035 -0.868 RESID 141 (S): C 176.030 176.030 177.223 -1.193 RESID 141 (S): CA 60.425 60.425 61.864 -1.439 RESID 141 (S): CB 63.956 63.956 63.353 0.603 RESID 141 (S): H 7.757 7.757 8.121 -0.364 RESID 142 (Y): N 121.679 121.679 121.543 0.136 RESID 142 (Y): C 177.659 177.659 178.441 -0.782 RESID 142 (Y): CA 59.673 59.673 58.944 0.729 RESID 142 (Y): CB 38.079 38.079 37.568 0.511 RESID 142 (Y): H 7.965 7.965 8.733 -0.768 RESID 143 (G): N 107.396 107.396 107.435 -0.039 RESID 143 (G): C 174.877 174.877 176.034 -1.157 RESID 143 (G): CA 46.343 46.343 47.789 -1.446 RESID 143 (G): H 8.177 8.177 8.638 -0.461 RESID 144 (L): N 120.477 120.477 122.449 -1.972 RESID 144 (L): C 178.504 178.504 179.350 -0.846 RESID 144 (L): CA 56.270 56.270 57.767 -1.497 RESID 144 (L): CB 41.662 41.662 41.569 0.093 RESID 144 (L): H 8.055 8.055 7.518 0.537 RESID 145 (G): N 106.847 106.847 106.709 0.138 RESID 145 (G): C 175.375 175.375 175.928 -0.553 RESID 145 (G): CA 45.582 45.582 47.012 -1.430 RESID 145 (G): H 8.066 8.066 7.717 0.349 RESID 146 (M): N 120.376 120.376 121.419 -1.043 RESID 146 (M): C 176.663 176.663 178.433 -1.770 RESID 146 (M): CA 57.030 57.030 57.727 -0.697 RESID 146 (M): CB 30.720 30.720 31.869 -1.149 RESID 146 (M): H 8.157 8.157 8.468 -0.311 RESID 147 (A): N 123.038 123.038 121.839 1.199 RESID 147 (A): C 178.917 178.917 179.535 -0.618 RESID 147 (A): CA 54.201 54.201 54.867 -0.666 RESID 147 (A): CB 18.810 18.810 18.082 0.728 RESID 147 (A): H 8.336 8.336 7.829 0.507 RESID 148 (V): N 117.795 117.795 117.554 0.241 RESID 148 (V): C 176.891 176.891 177.391 -0.500 RESID 148 (V): CA 64.157 64.157 65.782 -1.625 RESID 148 (V): CB 31.529 31.529 31.988 -0.459 RESID 148 (V): H 7.908 7.908 7.419 0.489 RESID 149 (T): N 116.069 116.069 114.196 1.873 RESID 149 (T): C 176.054 176.054 176.915 -0.861 RESID 149 (T): CA 63.308 63.308 66.365 -3.057 RESID 149 (T): H 7.414 7.414 7.533 -0.119 RESID 150 (I): N 121.971 121.971 118.627 3.344 RESID 150 (I): C 177.715 177.715 177.292 0.423 RESID 150 (I): CA 64.319 64.319 64.382 -0.063 RESID 150 (I): CB 36.628 36.628 36.859 -0.231 RESID 150 (I): H 8.772 8.772 7.658 1.114 RESID 151 (A): N 122.272 122.272 122.652 -0.380 RESID 151 (A): C 180.370 180.370 179.355 1.015 RESID 151 (A): CA 55.336 55.336 55.450 -0.114 RESID 151 (A): CB 18.107 18.107 17.702 0.405 RESID 151 (A): H 8.163 8.163 7.770 0.393 RESID 152 (A): N 120.648 120.648 120.450 0.198 RESID 152 (A): C 181.019 181.019 179.570 1.449 RESID 152 (A): CA 54.944 54.944 54.742 0.202 RESID 152 (A): CB 18.963 18.963 18.340 0.623 RESID 152 (A): H 7.877 7.877 7.621 0.256 RESID 153 (V): N 119.372 119.372 119.302 0.070 RESID 153 (V): C 178.197 178.197 178.371 -0.174 RESID 153 (V): CA 66.289 66.289 65.089 1.200 RESID 153 (V): CB 30.770 30.770 31.292 -0.522 RESID 153 (V): H 8.118 8.118 7.714 0.404 RESID 154 (F): N 120.362 120.362 119.707 0.655 RESID 154 (F): C 177.733 177.733 177.804 -0.071 RESID 154 (F): CA 61.412 61.412 61.611 -0.200 RESID 154 (F): CB 38.465 38.465 38.536 -0.071 RESID 154 (F): H 8.508 8.508 9.120 -0.612 RESID 155 (K): N 118.894 118.894 119.743 -0.849 RESID 155 (K): C 179.940 179.940 178.466 1.474 RESID 155 (K): CA 58.969 58.969 59.437 -0.468 RESID 155 (K): CB 31.725 31.725 32.275 -0.550 RESID 155 (K): H 8.035 8.035 7.936 0.099 RESID 156 (M): N 118.853 118.853 116.760 2.093 RESID 156 (M): C 179.245 179.245 177.524 1.721 RESID 156 (M): CA 58.518 58.518 57.838 0.680 RESID 156 (M): CB 31.912 31.912 31.200 0.712 RESID 156 (M): H 8.014 8.014 7.700 0.314 RESID 157 (G): N 108.239 108.239 106.494 1.745 RESID 157 (G): C 174.637 174.637 175.174 -0.537 RESID 157 (G): CA 47.204 47.204 46.882 0.322 RESID 157 (G): H 8.614 8.614 7.630 0.984 RESID 158 (E): N 122.902 122.902 119.524 3.378 RESID 158 (E): C 177.851 177.851 176.242 1.609 RESID 158 (E): CA 60.203 60.203 56.986 3.217 RESID 158 (E): CB 28.870 28.870 31.783 -2.913 RESID 158 (E): H 8.550 8.550 7.564 0.986 RESID 159 (K): N 117.932 117.932 117.912 0.020 RESID 159 (K): C 179.529 179.529 175.770 3.759 RESID 159 (K): CA 59.419 59.419 55.713 3.706 RESID 159 (K): CB 31.759 31.759 34.566 -2.807 RESID 159 (K): H 7.641 7.641 7.369 0.272 RESID 160 (F): N 120.614 120.614 123.104 -2.490 RESID 160 (F): C 178.511 178.511 177.448 1.063 RESID 160 (F): CA 61.580 61.580 59.191 2.389 RESID 160 (F): CB 39.909 39.909 39.557 0.352 RESID 160 (F): H 8.026 8.026 8.553 -0.527 RESID 161 (V): N 119.870 119.870 118.476 1.394 RESID 161 (V): C 177.347 177.347 175.549 1.798 RESID 161 (V): CA 66.121 66.121 63.043 3.078 RESID 161 (V): CB 30.935 30.935 32.769 -1.834 RESID 161 (V): H 8.628 8.628 8.345 0.283 RESID 162 (K): N 116.237 116.237 118.064 -1.827 RESID 162 (K): C 179.197 179.197 174.852 4.345 RESID 162 (K): CA 60.037 60.037 56.974 3.063 RESID 162 (K): CB 31.333 31.333 31.867 -0.534 RESID 162 (K): H 7.843 7.843 7.735 0.108 RESID 163 (A): N 119.197 119.197 119.311 -0.114 RESID 163 (A): C 178.635 178.635 175.960 2.675 RESID 163 (A): CA 53.681 53.681 52.331 1.350 RESID 163 (A): CB 19.586 19.586 19.897 -0.311 RESID 163 (A): H 7.630 7.630 7.942 -0.312 RESID 164 (N): N 115.956 115.956 116.853 -0.897 RESID 164 (N): C 175.556 175.556 175.617 -0.061 RESID 164 (N): CA 52.267 52.267 52.936 -0.669 RESID 164 (N): CB 39.148 39.148 38.962 0.185 RESID 164 (N): H 7.326 7.326 8.299 -0.973 RESID 165 (F): N 121.612 121.612 122.683 -1.071 RESID 165 (F): C 177.069 177.069 177.324 -0.255 RESID 165 (F): CA 62.921 62.921 61.199 1.722 RESID 165 (F): CB 39.427 39.427 39.023 0.404 RESID 165 (F): H 7.408 7.408 8.747 -1.339 RESID 166 (Q): N 117.147 117.147 118.317 -1.170 RESID 166 (Q): C 178.922 178.922 178.478 0.444 RESID 166 (Q): CA 59.262 59.262 58.897 0.365 RESID 166 (Q): CB 26.811 26.811 27.864 -1.053 RESID 166 (Q): H 8.605 8.605 8.822 -0.217 RESID 167 (L): N 121.946 121.946 118.170 3.776 RESID 167 (L): C 178.863 178.863 178.768 0.095 RESID 167 (L): CA 58.039 58.039 57.822 0.217 RESID 167 (L): CB 41.130 41.130 41.499 -0.369 RESID 167 (L): H 7.892 7.892 7.667 0.225 RESID 168 (I): N 118.751 118.751 115.372 3.379 RESID 168 (I): C 179.908 179.908 177.383 2.525 RESID 168 (I): CA 63.886 63.886 64.108 -0.221 RESID 168 (I): CB 36.170 36.170 37.379 -1.209 RESID 168 (I): H 8.065 8.065 7.384 0.681 RESID 169 (R): N 125.851 125.851 119.187 6.664 RESID 169 (R): C 177.579 177.579 178.376 -0.797 RESID 169 (R): CA 60.306 60.306 59.309 0.997 RESID 169 (R): CB 29.224 29.224 29.851 -0.627 RESID 169 (R): H 8.995 8.995 7.886 1.109 RESID 170 (K): N 119.586 119.586 118.743 0.843 RESID 170 (K): C 178.584 178.584 178.338 0.246 RESID 170 (K): CA 60.293 60.293 59.277 1.016 RESID 170 (K): CB 32.530 32.530 31.752 0.778 RESID 170 (K): H 7.663 7.663 7.695 -0.032 RESID 171 (V): N 118.348 118.348 119.163 -0.815 RESID 171 (V): C 177.478 177.478 177.180 0.298 RESID 171 (V): CA 66.641 66.641 66.091 0.550 RESID 171 (V): CB 31.565 31.565 31.933 -0.368 RESID 171 (V): H 8.515 8.515 7.781 0.734 RESID 172 (T): N 115.172 115.172 114.128 1.044 RESID 172 (T): C 176.320 176.320 176.264 0.056 RESID 172 (T): H 8.416 8.416 7.713 0.703 RESID 173 (G): N 108.801 108.801 109.160 -0.359 RESID 173 (G): C 174.138 174.138 175.018 -0.880 RESID 173 (G): CA 47.769 47.769 46.470 1.299 RESID 173 (G): H 8.505 8.505 7.715 0.790 RESID 174 (A): N 123.573 123.573 123.523 0.050 RESID 174 (A): C 178.782 178.782 178.489 0.293 RESID 174 (A): CA 55.604 55.604 54.269 1.335 RESID 174 (A): CB 18.778 18.778 18.125 0.653 RESID 174 (A): H 8.038 8.038 7.140 0.898 RESID 175 (I): N 118.501 118.501 118.989 -0.488 RESID 175 (I): C 178.247 178.247 177.816 0.431 RESID 175 (I): CA 65.412 65.412 64.477 0.935 RESID 175 (I): CB 37.671 37.671 38.291 -0.620 RESID 175 (I): H 7.897 7.897 7.180 0.717 RESID 176 (V): N 120.104 120.104 120.041 0.063 RESID 176 (V): C 177.945 177.945 177.748 0.197 RESID 176 (V): CA 67.761 67.761 66.620 1.141 RESID 176 (V): CB 30.662 30.662 31.958 -1.296 RESID 176 (V): H 8.321 8.321 7.307 1.014 RESID 177 (L): N 118.561 118.561 120.609 -2.048 RESID 177 (L): C 178.563 178.563 178.836 -0.273 RESID 177 (L): CA 58.094 58.094 58.330 -0.236 RESID 177 (L): CB 41.061 41.061 41.453 -0.392 RESID 177 (L): H 8.097 8.097 7.372 0.725 RESID 178 (L): N 120.868 120.868 120.140 0.728 RESID 178 (L): C 178.524 178.524 178.144 0.380 RESID 178 (L): CA 57.767 57.767 58.645 -0.878 RESID 178 (L): CB 40.886 40.886 42.137 -1.251 RESID 178 (L): H 8.229 8.229 7.675 0.554 RESID 179 (Y): N 119.355 119.355 118.665 0.690 RESID 179 (Y): C 180.059 180.059 177.471 2.588 RESID 179 (Y): CA 63.844 63.844 60.643 3.201 RESID 179 (Y): CB 39.508 39.508 38.195 1.313 RESID 179 (Y): H 8.759 8.759 7.803 0.956 RESID 180 (L): N 118.984 118.984 119.026 -0.042 RESID 180 (L): C 179.079 179.079 178.938 0.141 RESID 180 (L): CA 58.879 58.879 57.120 1.760 RESID 180 (L): CB 41.899 41.899 40.616 1.283 RESID 180 (L): H 8.315 8.315 7.782 0.533 RESID 181 (A): N 121.826 121.826 122.309 -0.483 RESID 181 (A): C 180.009 180.009 179.149 0.860 RESID 181 (A): CA 55.700 55.700 54.919 0.781 RESID 181 (A): CB 17.713 17.713 18.535 -0.822 RESID 181 (A): H 8.480 8.480 8.051 0.429 RESID 182 (Y): N 118.039 118.039 117.370 0.669 RESID 182 (Y): CA 59.038 59.038 61.456 -2.418 RESID 182 (Y): H 8.856 8.856 7.767 1.089 RESID 183 (F): N 124.769 124.769 116.215 8.554 RESID 183 (F): CA 63.566 63.566 60.017 3.549 RESID 183 (F): H 9.764 9.764 7.482 2.282 N HA C CA CB H RESID 5 (F): 0.507 ----- ----- 0.480 0.688 -0.005 RESID 6 (A): ----- ----- 0.192 0.580 0.058 0.791 RESID 7 (L): -3.245 ----- 0.645 0.354 -0.881 1.369 RESID 8 (G): 2.950 ----- 0.062 -0.525 ----- 0.421 RESID 9 (I): 2.880 ----- 0.643 0.736 -0.521 0.511 RESID 10 (L): -2.840 ----- 0.485 0.045 -0.408 0.526 RESID 11 (S): -0.652 ----- ----- 0.795 -0.060 0.707 RESID 12 (V): 0.259 ----- -0.602 -0.862 -0.547 0.316 RESID 13 (F): -4.498 ----- 1.835 -2.224 0.480 -0.021 RESID 14 (S): 0.336 ----- ----- ----- ----- -0.015 RESID 15 (P): ----- ----- 1.905 3.340 ----- ----- RESID 16 (A): -4.615 ----- 0.807 1.962 -1.175 -0.557 RESID 17 (V): -6.818 ----- ----- 0.118 0.915 -1.032 RESID 18 (L): -2.900 ----- ----- 0.389 1.413 -0.224 RESID 19 (P): ----- ----- 0.666 -0.540 ----- ----- RESID 20 (V): 1.411 ----- 0.275 -0.200 0.797 0.088 RESID 21 (V): -0.893 ----- ----- 0.513 ----- -0.771 RESID 24 (I): ----- ----- -1.520 ----- ----- ----- RESID 25 (F): 3.461 ----- 1.385 1.708 ----- 0.128 RESID 26 (A): 1.544 ----- ----- ----- -1.384 -0.087 RESID 27 (G): 0.180 ----- 0.843 0.736 ----- -0.523 RESID 28 (S): -0.411 ----- 2.423 0.472 -0.115 -0.261 RESID 34 (D): ----- ----- -0.624 0.082 ----- ----- RESID 35 (A): -1.232 ----- -0.380 0.907 0.659 0.756 RESID 36 (F): -2.359 ----- -0.483 -0.494 -0.623 -0.133 RESID 37 (L): -1.320 ----- 1.026 -0.088 -1.317 0.194 RESID 38 (I): -0.172 ----- -0.629 0.493 -0.430 0.332 RESID 39 (V): -0.668 ----- 1.792 0.307 -0.188 0.439 RESID 40 (A): 4.389 ----- -0.479 0.373 -1.341 1.740 RESID 41 (G): -0.008 ----- 0.236 0.238 ----- 0.674 RESID 42 (L): 7.458 ----- -0.506 0.317 1.092 0.910 RESID 46 (M): 0.707 ----- 0.485 -1.460 ----- 0.945 RESID 47 (L): -3.226 -0.215 -0.062 0.419 1.141 0.609 RESID 48 (I): -1.385 ----- 3.077 1.810 -0.049 0.593 RESID 49 (L): 3.242 ----- 2.641 2.066 -1.536 1.259 RESID 50 (G): 3.375 ----- 2.767 2.401 ----- 2.162 RESID 51 (Y): 4.941 ----- 1.570 2.218 1.157 0.499 RESID 52 (T): 1.453 ----- 4.164 4.500 ----- -0.150 RESID 53 (A): -6.155 ----- 4.041 3.862 -0.506 1.364 RESID 54 (S): -1.084 ----- 2.242 -3.557 ----- -0.748 RESID 55 (L): 2.641 ----- 2.954 3.390 -0.843 0.124 RESID 56 (F): -3.054 ----- 2.002 2.721 0.561 -0.382 RESID 57 (F): -3.273 ----- 0.765 1.545 1.882 2.652 RESID 58 (G): 1.880 ----- -1.377 -2.149 ----- 0.620 RESID 59 (F): 7.652 ----- -0.787 2.113 2.179 1.126 RESID 60 (F): -5.847 ----- 0.726 -0.167 -1.016 0.856 RESID 61 (R): -0.557 ----- -0.516 1.771 -0.674 -0.187 RESID 62 (V): -0.021 ----- 0.018 1.588 -1.355 0.175 RESID 63 (V): -1.125 ----- -0.391 1.727 0.419 -0.340 RESID 64 (A): -1.812 ----- -0.062 1.319 0.331 0.714 RESID 65 (M): -0.700 ----- -0.272 0.802 -0.227 0.446 RESID 66 (L): ----- ----- -0.076 0.361 ----- ----- RESID 67 (F): 0.289 ----- -0.703 2.994 2.215 0.687 RESID 68 (L): -0.003 ----- 0.255 1.011 0.250 0.493 RESID 71 (F): 2.822 ----- 0.203 0.332 ----- 0.893 RESID 72 (A): -2.372 ----- -0.497 0.292 0.006 0.004 RESID 73 (L): -3.375 ----- 1.656 0.235 -0.472 0.770 RESID 74 (I): 3.250 ----- -0.285 0.915 -0.220 0.944 RESID 75 (L): -1.949 ----- -0.491 -1.049 -0.247 0.352 RESID 76 (L): 0.478 ----- -1.684 -2.136 0.480 -0.665 RESID 77 (S): 1.612 ----- -0.443 -1.811 1.032 -0.480 RESID 78 (D): 1.797 ----- 1.314 -0.867 0.332 0.581 RESID 79 (E): -1.295 ----- 0.876 1.123 0.520 0.026 RESID 80 (L): 0.541 ----- 1.748 -0.966 2.432 -1.066 RESID 81 (D): 3.156 ----- 1.823 2.386 -0.852 0.448 RESID 82 (E): 5.479 ----- 0.940 1.691 -0.693 0.009 RESID 83 (K): -1.188 ----- 1.798 1.488 -0.922 0.973 RESID 84 (V): 3.964 ----- 0.390 0.245 -0.062 0.386 RESID 85 (S): 0.240 ----- 0.936 0.002 0.816 0.204 RESID 86 (I): 5.310 ----- 1.025 0.540 0.196 0.939 RESID 87 (F): 2.020 ----- -0.237 1.339 2.274 0.408 RESID 88 (A): -0.186 ----- 0.579 0.132 0.958 0.990 RESID 89 (S): -0.570 ----- 0.516 -0.595 0.511 0.493 RESID 90 (R): 0.019 ----- 0.882 0.112 0.360 -0.459 RESID 91 (M): -2.087 ----- -0.426 -3.196 -0.088 0.103 RESID 92 (T): -4.412 ----- -0.290 -1.923 ----- 0.007 RESID 93 (S): 0.414 ----- -0.056 -0.357 0.020 -0.084 RESID 94 (G): 3.391 ----- 1.350 1.121 ----- 0.285 RESID 95 (L): 2.477 ----- 1.552 -0.135 -0.258 0.129 RESID 96 (S): -3.422 ----- 0.579 2.464 ----- 0.130 RESID 97 (W): 0.113 ----- 0.538 0.802 -1.121 -0.695 RESID 98 (K): -0.119 ----- 0.337 -0.353 -1.399 -0.551 RESID 99 (I): -2.619 ----- -0.877 -0.379 1.020 -0.209 RESID 100 (Q): ----- ----- 0.886 1.992 ----- ----- RESID 101 (T): -4.865 ----- 0.100 -1.075 -0.599 0.274 RESID 102 (L): -1.487 ----- -1.140 0.355 -0.938 -1.196 RESID 103 (P): ----- ----- 2.401 -0.149 0.964 ----- RESID 104 (S): 2.648 ----- 2.100 4.638 -0.044 0.781 RESID 105 (F): -1.672 ----- 2.869 2.152 -0.015 0.855 RESID 106 (F): 3.949 ----- 1.689 3.365 2.556 0.398 RESID 107 (F): -4.632 ----- 0.245 -0.401 -0.006 -0.666 RESID 108 (G): -0.689 ----- -1.300 0.388 ----- -0.527 RESID 109 (M): 0.216 ----- 0.195 0.411 0.069 0.271 RESID 110 (L): 0.179 ----- -0.107 0.538 -0.275 0.555 RESID 111 (L): -2.217 ----- 1.078 -0.004 -0.429 0.239 RESID 112 (A): 0.983 ----- -0.164 0.462 0.103 0.872 RESID 113 (F): 2.966 ----- -1.134 2.888 2.162 1.318 RESID 114 (L): -4.787 ----- -1.306 -1.232 0.655 0.269 RESID 115 (W): -3.676 ----- 2.156 -3.149 ----- 1.517 RESID 116 (L): -0.600 ----- -0.548 1.995 -0.134 1.403 RESID 117 (P): ----- ----- -2.369 2.097 ----- ----- RESID 118 (A): -7.851 ----- 0.731 0.671 -1.757 -0.929 RESID 119 (I): -1.573 ----- ----- 1.050 1.580 -0.231 RESID 121 (P): ----- ----- -0.856 -0.016 ----- ----- RESID 122 (F): -4.435 ----- 0.819 0.508 0.177 -1.182 RESID 123 (A): 0.131 ----- -0.250 -0.161 -0.253 0.123 RESID 124 (G): -3.059 ----- -0.750 0.593 ----- 0.458 RESID 125 (I): 2.224 ----- 0.920 0.026 ----- -0.357 RESID 126 (A): 0.384 ----- 0.833 -0.143 0.007 0.475 RESID 127 (I): 1.176 ----- 0.460 -0.036 0.117 0.930 RESID 128 (S): -0.133 ----- -0.539 0.990 ----- 0.379 RESID 129 (Q): -2.153 ----- -0.923 -1.142 -0.214 0.193 RESID 130 (T): -0.955 ----- 0.884 -1.518 0.019 0.159 RESID 131 (L): 0.173 ----- 2.529 1.508 -0.619 0.760 RESID 132 (L): -8.135 ----- 2.047 -1.261 -1.213 -0.625 RESID 133 (S): 0.149 ----- 0.096 1.366 0.738 -0.132 RESID 134 (E): -3.029 ----- 0.121 -2.224 0.413 -0.550 RESID 135 (N): 0.934 ----- -0.060 -1.631 1.027 -0.117 RESID 136 (P): ----- ----- -0.333 -0.220 -0.707 ----- RESID 137 (L): -2.430 ----- -0.122 -1.334 -0.310 0.347 RESID 138 (V): 0.350 ----- 0.972 -1.705 -0.178 -0.203 RESID 139 (M): 0.325 ----- -0.117 -1.702 -0.741 0.507 RESID 140 (L): -0.656 ----- -0.609 -1.409 -0.485 -0.784 RESID 141 (S): -0.868 ----- -1.193 -1.439 0.603 -0.364 RESID 142 (Y): 0.136 ----- -0.782 0.729 0.511 -0.768 RESID 143 (G): -0.039 ----- -1.157 -1.446 ----- -0.461 RESID 144 (L): -1.972 ----- -0.846 -1.497 0.093 0.537 RESID 145 (G): 0.138 ----- -0.553 -1.430 ----- 0.349 RESID 146 (M): -1.043 ----- -1.770 -0.697 -1.149 -0.311 RESID 147 (A): 1.199 ----- -0.618 -0.666 0.728 0.507 RESID 148 (V): 0.241 ----- -0.500 -1.625 -0.459 0.489 RESID 149 (T): 1.873 ----- -0.861 -3.057 ----- -0.119 RESID 150 (I): 3.344 ----- 0.423 -0.063 -0.231 1.114 RESID 151 (A): -0.380 ----- 1.015 -0.114 0.405 0.393 RESID 152 (A): 0.198 ----- 1.449 0.202 0.623 0.256 RESID 153 (V): 0.070 ----- -0.174 1.200 -0.522 0.404 RESID 154 (F): 0.655 ----- -0.071 -0.200 -0.071 -0.612 RESID 155 (K): -0.849 ----- 1.474 -0.468 -0.550 0.099 RESID 156 (M): 2.093 ----- 1.721 0.680 0.712 0.314 RESID 157 (G): 1.745 ----- -0.537 0.322 ----- 0.984 RESID 158 (E): 3.378 ----- 1.609 3.217 -2.913 0.986 RESID 159 (K): 0.020 ----- 3.759 3.706 -2.807 0.272 RESID 160 (F): -2.490 ----- 1.063 2.389 0.352 -0.527 RESID 161 (V): 1.394 ----- 1.798 3.078 -1.834 0.283 RESID 162 (K): -1.827 ----- 4.345 3.063 -0.534 0.108 RESID 163 (A): -0.114 ----- 2.675 1.350 -0.311 -0.312 RESID 164 (N): -0.897 ----- -0.061 -0.669 0.185 -0.973 RESID 165 (F): -1.071 ----- -0.255 1.722 0.404 -1.339 RESID 166 (Q): -1.170 ----- 0.444 0.365 -1.053 -0.217 RESID 167 (L): 3.776 ----- 0.095 0.217 -0.369 0.225 RESID 168 (I): 3.379 ----- 2.525 -0.221 -1.209 0.681 RESID 169 (R): 6.664 ----- -0.797 0.997 -0.627 1.109 RESID 170 (K): 0.843 ----- 0.246 1.016 0.778 -0.032 RESID 171 (V): -0.815 ----- 0.298 0.550 -0.368 0.734 RESID 172 (T): 1.044 ----- 0.056 ----- ----- 0.703 RESID 173 (G): -0.359 ----- -0.880 1.299 ----- 0.790 RESID 174 (A): 0.050 ----- 0.293 1.335 0.653 0.898 RESID 175 (I): -0.488 ----- 0.431 0.935 -0.620 0.717 RESID 176 (V): 0.063 ----- 0.197 1.141 -1.296 1.014 RESID 177 (L): -2.048 ----- -0.273 -0.236 -0.392 0.725 RESID 178 (L): 0.728 ----- 0.380 -0.878 -1.251 0.554 RESID 179 (Y): 0.690 ----- 2.588 3.201 1.313 0.956 RESID 180 (L): -0.042 ----- 0.141 1.760 1.283 0.533 RESID 181 (A): -0.483 ----- 0.860 0.781 -0.822 0.429 RESID 182 (Y): 0.669 ----- ----- -2.418 ----- 1.089 RESID 183 (F): 8.554 ----- ----- 3.549 ----- 2.282 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 156 Average Difference: 0.084 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 1 Average Difference: 0.215 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.335 ppm Count: 157 Average Difference: -0.482 +/- 1.249 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 163 Average Difference: -0.441 +/- 1.545 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 131 Average Difference: 0.026 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 157 Average Difference: -0.281 +/- 0.677 ppm