For BMRB entry 18178: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 41 (P): C 177.082 177.082 175.699 1.383 RESID 41 (P): CA 62.552 62.552 63.869 -1.317 RESID 41 (P): CB 31.250 31.250 31.698 -0.448 RESID 42 (Q): N 120.179 120.179 118.659 1.520 RESID 42 (Q): C 177.981 177.981 174.970 3.011 RESID 42 (Q): CA 56.032 56.032 54.248 1.784 RESID 42 (Q): CB 30.915 30.915 29.708 1.207 RESID 42 (Q): H 8.364 8.364 7.471 0.893 RESID 43 (T): N 114.869 114.869 117.033 -2.164 RESID 43 (T): C 175.020 175.020 175.834 -0.814 RESID 43 (T): CA 59.007 59.007 63.139 -4.132 RESID 43 (T): CB 70.140 70.140 69.198 0.942 RESID 43 (T): H 8.350 8.350 8.520 -0.170 RESID 44 (L): N 118.668 118.668 129.357 -10.689 RESID 44 (L): C 178.673 178.673 178.334 0.339 RESID 44 (L): CA 56.229 56.229 57.647 -1.418 RESID 44 (L): CB 41.446 41.446 40.475 0.971 RESID 44 (L): H 7.370 7.370 8.873 -1.503 RESID 45 (S): N 112.616 112.616 112.583 0.033 RESID 45 (S): C 174.912 174.912 173.900 1.012 RESID 45 (S): CA 58.310 58.310 58.832 -0.522 RESID 45 (S): CB 64.467 64.467 63.043 1.424 RESID 45 (S): H 8.783 8.783 8.073 0.710 RESID 46 (R): N 109.560 109.560 116.206 -6.646 RESID 46 (R): C 174.775 174.775 174.590 0.185 RESID 46 (R): CA 57.196 57.196 57.021 0.175 RESID 46 (R): CB 26.615 26.615 28.047 -1.431 RESID 46 (R): H 7.608 7.608 7.753 -0.145 RESID 47 (G): N 102.730 102.730 104.615 -1.885 RESID 47 (G): C 175.372 175.372 173.584 1.788 RESID 47 (G): CA 44.588 44.588 43.936 0.652 RESID 47 (G): H 7.511 7.511 7.074 0.437 RESID 48 (W): N 121.740 121.740 125.289 -3.549 RESID 48 (W): C 176.507 176.507 177.586 -1.079 RESID 48 (W): CA 59.620 59.620 57.971 1.649 RESID 48 (W): CB 28.558 28.558 29.757 -1.199 RESID 48 (W): H 7.825 7.825 8.084 -0.259 RESID 49 (G): N 101.240 101.240 106.838 -5.598 RESID 49 (G): C 176.293 176.293 173.824 2.469 RESID 49 (G): CA 48.517 48.517 44.403 4.114 RESID 49 (G): H 7.528 7.528 8.185 -0.657 RESID 50 (D): N 130.670 130.670 119.860 10.810 RESID 50 (D): C 177.113 177.113 177.454 -0.341 RESID 50 (D): CA 57.501 57.501 56.727 0.774 RESID 50 (D): CB 39.458 39.458 41.184 -1.726 RESID 50 (D): H 9.473 9.473 7.700 1.773 RESID 51 (Q): N 116.513 116.513 115.396 1.117 RESID 51 (Q): C 175.548 175.548 175.426 0.122 RESID 51 (Q): CA 55.057 55.057 55.470 -0.413 RESID 51 (Q): CB 26.916 26.916 30.122 -3.206 RESID 51 (Q): H 8.765 8.765 8.557 0.208 RESID 52 (L): N 120.429 120.429 117.396 3.033 RESID 52 (L): C 175.291 175.291 175.014 0.277 RESID 52 (L): CA 52.872 52.872 55.934 -3.062 RESID 52 (L): CB 41.335 41.335 42.362 -1.027 RESID 52 (L): H 7.292 7.292 7.698 -0.406 RESID 53 (I): N 118.709 118.709 113.856 4.853 RESID 53 (I): C 176.343 176.343 174.700 1.643 RESID 53 (I): CA 59.297 59.297 58.850 0.447 RESID 53 (I): CB 35.455 35.455 40.570 -5.115 RESID 53 (I): H 8.273 8.273 7.828 0.445 RESID 54 (W): N 130.785 130.785 124.049 6.736 RESID 54 (W): C 176.626 176.626 176.155 0.471 RESID 54 (W): CA 56.104 56.104 55.572 0.532 RESID 54 (W): CB 30.536 30.536 28.888 1.648 RESID 54 (W): H 9.483 9.483 7.820 1.663 RESID 55 (T): N 117.137 117.137 118.985 -1.848 RESID 55 (T): C 173.318 173.318 173.823 -0.505 RESID 55 (T): CA 61.975 61.975 62.580 -0.605 RESID 55 (T): CB 69.738 69.738 69.726 0.012 RESID 55 (T): H 8.818 8.818 8.187 0.631 RESID 56 (Q): N 124.248 124.248 120.995 3.253 RESID 56 (Q): C 175.566 175.566 174.710 0.856 RESID 56 (Q): CA 59.182 59.182 55.329 3.853 RESID 56 (Q): CB 28.699 28.699 31.879 -3.180 RESID 56 (Q): H 9.286 9.286 8.426 0.860 RESID 57 (T): N 102.859 102.859 118.260 -15.401 RESID 57 (T): C 174.797 174.797 174.977 -0.180 RESID 57 (T): CA 57.913 57.913 63.465 -5.552 RESID 57 (T): CB 72.144 72.144 69.053 3.091 RESID 57 (T): H 7.191 7.191 8.758 -1.567 RESID 58 (Y): N 123.004 123.004 127.193 -4.189 RESID 58 (Y): C 176.917 176.917 177.374 -0.457 RESID 58 (Y): CA 58.838 58.838 62.566 -3.728 RESID 58 (Y): CB 37.955 37.955 38.477 -0.522 RESID 58 (Y): H 9.563 9.563 8.895 0.668 RESID 59 (E): N 116.310 116.310 117.210 -0.900 RESID 59 (E): C 179.450 179.450 179.242 0.208 RESID 59 (E): CA 59.779 59.779 59.783 -0.005 RESID 59 (E): CB 26.475 26.475 28.439 -1.964 RESID 59 (E): H 9.964 9.964 8.850 1.114 RESID 60 (E): N 121.906 121.906 120.272 1.634 RESID 60 (E): C 177.636 177.636 178.378 -0.742 RESID 60 (E): CA 57.738 57.738 59.231 -1.493 RESID 60 (E): CB 28.894 28.894 28.817 0.077 RESID 60 (E): H 7.176 7.176 8.599 -1.423 RESID 61 (A): N 122.967 122.967 121.076 1.891 RESID 61 (A): C 179.565 179.565 179.716 -0.151 RESID 61 (A): CA 54.974 54.974 55.191 -0.218 RESID 61 (A): CB 18.007 18.007 18.116 -0.109 RESID 61 (A): H 8.211 8.211 8.188 0.023 RESID 62 (L): N 117.697 117.697 119.092 -1.395 RESID 62 (L): C 178.879 178.879 179.360 -0.481 RESID 62 (L): CA 57.046 57.046 57.853 -0.807 RESID 62 (L): CB 40.927 40.927 41.755 -0.828 RESID 62 (L): H 8.423 8.423 7.860 0.563 RESID 63 (Y): N 118.808 118.808 119.746 -0.938 RESID 63 (Y): C 179.740 179.740 178.134 1.606 RESID 63 (Y): CA 61.096 61.096 61.983 -0.887 RESID 63 (Y): CB 37.014 37.014 37.636 -0.622 RESID 63 (Y): H 6.951 6.951 8.845 -1.894 RESID 64 (K): N 120.900 120.900 118.970 1.930 RESID 64 (K): C 179.820 179.820 179.172 0.648 RESID 64 (K): CA 58.815 58.815 58.740 0.075 RESID 64 (K): CB 31.538 31.538 31.909 -0.371 RESID 64 (K): H 8.789 8.789 8.426 0.363 RESID 65 (S): N 118.160 118.160 115.266 2.894 RESID 65 (S): C 176.913 176.913 176.913 0.000 RESID 65 (S): CA 61.094 61.094 62.243 -1.149 RESID 65 (S): CB 63.219 63.219 63.059 0.160 RESID 65 (S): H 8.547 8.547 8.116 0.431 RESID 66 (K): N 117.215 117.215 122.244 -5.029 RESID 66 (K): C 180.181 180.181 179.536 0.645 RESID 66 (K): CA 58.686 58.686 58.531 0.155 RESID 66 (K): CB 31.286 31.286 31.861 -0.575 RESID 66 (K): H 8.027 8.027 8.556 -0.529 RESID 67 (T): N 109.818 109.818 112.887 -3.069 RESID 67 (T): C 176.580 176.580 176.084 0.496 RESID 67 (T): CA 64.458 64.458 65.458 -1.000 RESID 67 (T): CB 68.750 68.750 68.204 0.546 RESID 67 (T): H 7.855 7.855 8.043 -0.188 RESID 68 (S): N 115.227 115.227 115.527 -0.300 RESID 68 (S): C 174.922 174.922 173.279 1.643 RESID 68 (S): CA 58.781 58.781 58.234 0.546 RESID 68 (S): CB 64.416 64.416 63.986 0.430 RESID 68 (S): H 7.970 7.970 7.662 0.308 RESID 69 (N): N 121.291 121.291 118.176 3.115 RESID 69 (N): C 173.476 173.476 174.298 -0.822 RESID 69 (N): CA 53.879 53.879 54.635 -0.756 RESID 69 (N): CB 37.874 37.874 37.539 0.335 RESID 69 (N): H 8.047 8.047 8.199 -0.152 RESID 70 (K): N 117.181 117.181 117.817 -0.636 RESID 70 (K): C 173.628 173.628 174.144 -0.516 RESID 70 (K): CA 52.978 52.978 53.275 -0.297 RESID 70 (K): CB 32.954 32.954 34.142 -1.188 RESID 70 (K): H 7.593 7.593 7.477 0.116 RESID 71 (P): C 172.506 172.506 176.333 -3.827 RESID 71 (P): CA 61.842 61.842 63.398 -1.556 RESID 71 (P): CB 31.036 31.036 32.318 -1.282 RESID 72 (L): N 122.686 122.686 125.119 -2.433 RESID 72 (L): C 174.764 174.764 175.123 -0.359 RESID 72 (L): CA 52.206 52.206 53.755 -1.549 RESID 72 (L): CB 43.927 43.927 44.634 -0.707 RESID 72 (L): H 8.907 8.907 9.055 -0.148 RESID 73 (M): N 128.570 128.570 124.947 3.623 RESID 73 (M): C 172.821 172.821 174.953 -2.132 RESID 73 (M): CA 54.285 54.285 53.506 0.779 RESID 73 (M): CB 34.353 34.353 33.780 0.573 RESID 73 (M): H 8.953 8.953 8.891 0.062 RESID 74 (I): N 123.777 123.777 118.624 5.153 RESID 74 (I): C 175.426 175.426 174.503 0.923 RESID 74 (I): CA 59.032 59.032 59.960 -0.928 RESID 74 (I): CB 39.420 39.420 39.203 0.217 RESID 74 (I): H 8.723 8.723 8.977 -0.254 RESID 75 (I): N 126.599 126.599 127.377 -0.778 RESID 75 (I): C 175.404 175.404 175.202 0.202 RESID 75 (I): CA 59.953 59.953 60.809 -0.856 RESID 75 (I): CB 38.907 38.907 37.005 1.902 RESID 75 (I): H 8.579 8.579 8.861 -0.282 RESID 76 (H): N 128.289 128.289 129.126 -0.837 RESID 76 (H): C 174.829 174.829 173.758 1.071 RESID 76 (H): CA 55.881 55.881 55.990 -0.109 RESID 76 (H): CB 28.547 28.547 29.279 -0.732 RESID 76 (H): H 9.162 9.162 8.350 0.812 RESID 77 (H): N 120.585 120.585 120.674 -0.089 RESID 77 (H): C 171.293 171.293 172.508 -1.215 RESID 77 (H): CA 54.323 54.323 54.364 -0.041 RESID 77 (H): CB 33.828 33.828 32.281 1.547 RESID 77 (H): H 8.874 8.874 7.148 1.726 RESID 78 (L): N 114.371 114.371 115.096 -0.725 RESID 78 (L): C 178.219 178.219 175.156 3.063 RESID 78 (L): CA 53.682 53.682 53.958 -0.276 RESID 78 (L): CB 45.615 45.615 45.177 0.438 RESID 78 (L): H 7.179 7.179 7.939 -0.760 RESID 79 (D): N 123.175 123.175 116.119 7.056 RESID 79 (D): C 178.234 178.234 176.720 1.514 RESID 79 (D): CA 57.048 57.048 54.188 2.860 RESID 79 (D): CB 40.117 40.117 41.865 -1.748 RESID 79 (D): H 8.724 8.724 8.473 0.251 RESID 80 (E): N 115.392 115.392 119.330 -3.938 RESID 80 (E): C 175.390 175.390 176.381 -0.991 RESID 80 (E): CA 56.149 56.149 58.009 -1.860 RESID 80 (E): CB 27.750 27.750 29.599 -1.849 RESID 80 (E): H 9.132 9.132 8.197 0.935 RESID 81 (C): N 125.617 125.617 119.457 6.160 RESID 81 (C): C 175.696 175.696 173.600 2.096 RESID 81 (C): CA 55.858 55.858 56.703 -0.845 RESID 81 (C): CB 29.724 29.724 28.620 1.104 RESID 81 (C): H 7.138 7.138 7.881 -0.743 RESID 82 (P): C 180.699 180.699 177.540 3.159 RESID 82 (P): CA 64.034 64.034 64.861 -0.827 RESID 83 (H): N 125.288 125.288 116.746 8.542 RESID 83 (H): C 179.864 179.864 178.121 1.743 RESID 83 (H): CA 58.718 58.718 60.060 -1.342 RESID 83 (H): CB 28.738 28.738 29.472 -0.734 RESID 83 (H): H 8.800 8.800 8.292 0.508 RESID 84 (S): N 129.791 129.791 114.689 15.102 RESID 84 (S): C 175.786 175.786 176.435 -0.649 RESID 84 (S): CA 63.396 63.396 61.419 1.978 RESID 84 (S): CB 64.599 64.599 62.675 1.924 RESID 84 (S): H 11.465 11.465 7.999 3.466 RESID 85 (Q): N 117.882 117.882 118.892 -1.010 RESID 85 (Q): C 178.630 178.630 178.432 0.198 RESID 85 (Q): CA 57.662 57.662 57.940 -0.278 RESID 85 (Q): CB 26.440 26.440 27.819 -1.379 RESID 85 (Q): H 8.163 8.163 8.194 -0.031 RESID 86 (A): N 121.776 121.776 123.313 -1.537 RESID 86 (A): C 180.910 180.910 179.925 0.985 RESID 86 (A): CA 54.254 54.254 54.970 -0.716 RESID 86 (A): CB 17.555 17.555 17.982 -0.427 RESID 86 (A): H 7.795 7.795 8.255 -0.460 RESID 87 (L): N 118.785 118.785 121.604 -2.819 RESID 87 (L): C 176.496 176.496 178.270 -1.774 RESID 87 (L): CA 56.577 56.577 57.302 -0.725 RESID 87 (L): CB 40.946 40.946 41.540 -0.594 RESID 87 (L): H 7.916 7.916 7.691 0.225 RESID 88 (K): N 120.545 120.545 117.696 2.849 RESID 88 (K): C 177.116 177.116 178.701 -1.585 RESID 88 (K): CA 58.522 58.522 59.292 -0.770 RESID 88 (K): CB 30.562 30.562 32.115 -1.553 RESID 88 (K): H 7.909 7.909 8.220 -0.311 RESID 89 (K): N 114.600 114.600 118.649 -4.049 RESID 89 (K): C 179.007 179.007 179.135 -0.128 RESID 89 (K): CA 58.812 58.812 59.306 -0.494 RESID 89 (K): CB 31.635 31.635 32.488 -0.853 RESID 89 (K): H 6.932 6.932 7.753 -0.821 RESID 90 (V): N 110.508 110.508 117.892 -7.384 RESID 90 (V): C 178.423 178.423 177.474 0.949 RESID 90 (V): CA 63.912 63.912 65.076 -1.165 RESID 90 (V): CB 30.586 30.586 31.037 -0.451 RESID 90 (V): H 6.766 6.766 7.649 -0.883 RESID 91 (F): N 123.851 123.851 121.718 2.133 RESID 91 (F): C 177.911 177.911 175.966 1.945 RESID 91 (F): CA 61.331 61.331 61.801 -0.470 RESID 91 (F): CB 41.010 41.010 38.988 2.022 RESID 91 (F): H 8.693 8.693 8.381 0.312 RESID 92 (A): N 118.354 118.354 119.049 -0.695 RESID 92 (A): C 180.148 180.148 178.425 1.723 RESID 92 (A): CA 53.768 53.768 54.252 -0.484 RESID 92 (A): CB 17.661 17.661 18.417 -0.756 RESID 92 (A): H 8.706 8.706 7.720 0.986 RESID 93 (E): N 112.053 112.053 118.036 -5.983 RESID 93 (E): C 175.951 175.951 177.710 -1.759 RESID 93 (E): CA 55.445 55.445 57.193 -1.748 RESID 93 (E): CB 29.629 29.629 30.641 -1.012 RESID 93 (E): H 7.114 7.114 7.815 -0.701 RESID 94 (N): N 120.186 120.186 120.865 -0.679 RESID 94 (N): C 174.422 174.422 175.578 -1.156 RESID 94 (N): CA 53.611 53.611 53.865 -0.254 RESID 94 (N): CB 38.023 38.023 37.391 0.632 RESID 94 (N): H 7.249 7.249 8.609 -1.360 RESID 95 (K): N 127.094 127.094 121.159 5.935 RESID 95 (K): C 179.401 179.401 177.987 1.414 RESID 95 (K): CA 58.814 58.814 60.227 -1.413 RESID 95 (K): CB 31.138 31.138 32.119 -0.981 RESID 95 (K): H 8.649 8.649 8.547 0.102 RESID 96 (E): N 119.095 119.095 118.899 0.196 RESID 96 (E): C 179.955 179.955 179.100 0.855 RESID 96 (E): CA 59.426 59.426 59.343 0.083 RESID 96 (E): CB 28.366 28.366 29.139 -0.773 RESID 96 (E): H 7.960 7.960 8.213 -0.253 RESID 97 (I): N 122.469 122.469 119.558 2.911 RESID 97 (I): C 177.489 177.489 178.360 -0.871 RESID 97 (I): CA 65.266 65.266 65.407 -0.141 RESID 97 (I): CB 36.729 36.729 37.747 -1.018 RESID 97 (I): H 8.465 8.465 8.004 0.461 RESID 98 (Q): N 115.266 115.266 118.369 -3.103 RESID 98 (Q): C 178.476 178.476 178.137 0.339 RESID 98 (Q): CA 58.038 58.038 59.141 -1.103 RESID 98 (Q): CB 27.988 27.988 28.140 -0.152 RESID 98 (Q): H 8.023 8.023 7.548 0.475 RESID 99 (K): N 116.152 116.152 119.530 -3.378 RESID 99 (K): C 180.132 180.132 179.146 0.986 RESID 99 (K): CA 57.345 57.345 59.533 -2.188 RESID 99 (K): CB 31.020 31.020 32.376 -1.356 RESID 99 (K): H 7.548 7.548 8.019 -0.471 RESID 100 (L): N 122.371 122.371 117.839 4.532 RESID 100 (L): C 178.767 178.767 178.218 0.549 RESID 100 (L): CA 56.583 56.583 56.469 0.114 RESID 100 (L): CB 40.767 40.767 41.596 -0.829 RESID 100 (L): H 7.907 7.907 7.808 0.099 RESID 101 (A): N 119.317 119.317 120.802 -1.485 RESID 101 (A): C 177.824 177.824 179.790 -1.966 RESID 101 (A): CA 54.203 54.203 54.236 -0.033 RESID 101 (A): CB 16.828 16.828 19.407 -2.579 RESID 101 (A): H 8.470 8.470 8.176 0.294 RESID 102 (E): N 112.370 112.370 117.108 -4.738 RESID 102 (E): C 178.662 178.662 177.556 1.106 RESID 102 (E): CA 57.826 57.826 59.016 -1.190 RESID 102 (E): CB 29.052 29.052 30.326 -1.274 RESID 102 (E): H 7.014 7.014 8.551 -1.537 RESID 103 (Q): N 116.027 116.027 117.343 -1.316 RESID 103 (Q): C 173.459 173.459 175.318 -1.859 RESID 103 (Q): CA 55.610 55.610 56.175 -0.565 RESID 103 (Q): CB 27.844 27.844 28.580 -0.736 RESID 103 (Q): H 8.162 8.162 7.856 0.306 RESID 104 (F): N 116.764 116.764 118.189 -1.425 RESID 104 (F): C 177.709 177.709 174.538 3.171 RESID 104 (F): CA 56.810 56.810 56.631 0.179 RESID 104 (F): CB 39.974 39.974 42.131 -2.157 RESID 104 (F): H 7.647 7.647 7.302 0.345 RESID 105 (V): N 120.752 120.752 118.690 2.062 RESID 105 (V): C 174.511 174.511 174.971 -0.460 RESID 105 (V): CA 62.808 62.808 61.305 1.503 RESID 105 (V): CB 30.646 30.646 32.645 -1.999 RESID 105 (V): H 8.932 8.932 8.439 0.493 RESID 106 (L): N 128.637 128.637 124.124 4.513 RESID 106 (L): C 175.393 175.393 175.295 0.098 RESID 106 (L): CA 53.338 53.338 54.454 -1.116 RESID 106 (L): CB 43.767 43.767 44.871 -1.104 RESID 106 (L): H 8.450 8.450 8.454 -0.004 RESID 107 (L): N 123.849 123.849 121.203 2.646 RESID 107 (L): C 174.424 174.424 174.784 -0.360 RESID 107 (L): CA 53.213 53.213 54.157 -0.944 RESID 107 (L): CB 46.228 46.228 45.870 0.358 RESID 107 (L): H 8.313 8.313 8.577 -0.264 RESID 108 (N): N 124.978 124.978 120.582 4.396 RESID 108 (N): C 172.081 172.081 173.818 -1.737 RESID 108 (N): CA 51.790 51.790 52.309 -0.520 RESID 108 (N): CB 41.416 41.416 40.061 1.355 RESID 108 (N): H 9.844 9.844 8.571 1.273 RESID 109 (L): N 121.862 121.862 124.540 -2.678 RESID 109 (L): C 175.859 175.859 175.944 -0.085 RESID 109 (L): CA 52.919 52.919 54.831 -1.912 RESID 109 (L): CB 46.467 46.467 43.522 2.945 RESID 109 (L): H 8.511 8.511 7.853 0.658 RESID 110 (V): N 111.424 111.424 120.343 -8.919 RESID 110 (V): C 175.323 175.323 175.014 0.309 RESID 110 (V): CA 58.659 58.659 61.838 -3.179 RESID 110 (V): CB 30.253 30.253 31.833 -1.580 RESID 110 (V): H 8.681 8.681 8.379 0.302 RESID 111 (Y): N 124.309 124.309 121.422 2.887 RESID 111 (Y): C 174.858 174.858 174.476 0.382 RESID 111 (Y): CA 57.160 57.160 56.748 0.412 RESID 111 (Y): CB 41.452 41.452 41.750 -0.298 RESID 111 (Y): H 7.200 7.200 7.638 -0.438 RESID 112 (E): N 125.982 125.982 126.612 -0.630 RESID 112 (E): C 178.110 178.110 175.240 2.870 RESID 112 (E): CA 57.273 57.273 58.158 -0.885 RESID 112 (E): CB 28.812 28.812 29.560 -0.748 RESID 112 (E): H 7.321 7.321 8.137 -0.816 RESID 113 (T): N 117.894 117.894 115.710 2.184 RESID 113 (T): C 175.758 175.758 174.760 0.998 RESID 113 (T): CA 61.621 61.621 63.174 -1.553 RESID 113 (T): CB 70.448 70.448 69.532 0.916 RESID 113 (T): H 8.256 8.256 8.154 0.102 RESID 114 (T): N 107.131 107.131 120.534 -13.403 RESID 114 (T): C 174.674 174.674 174.435 0.239 RESID 114 (T): CA 60.840 60.840 62.040 -1.200 RESID 114 (T): CB 68.228 68.228 68.471 -0.243 RESID 114 (T): H 8.435 8.435 8.063 0.372 RESID 115 (D): N 121.256 121.256 127.525 -6.269 RESID 115 (D): C 178.268 178.268 177.522 0.746 RESID 115 (D): CA 52.811 52.811 55.290 -2.479 RESID 115 (D): CB 40.720 40.720 42.357 -1.637 RESID 115 (D): H 7.846 7.846 8.137 -0.291 RESID 116 (K): N 128.564 128.564 121.824 6.740 RESID 116 (K): C 179.359 179.359 176.745 2.614 RESID 116 (K): CA 57.462 57.462 58.075 -0.613 RESID 116 (K): CB 30.250 30.250 32.101 -1.851 RESID 116 (K): H 8.800 8.800 8.608 0.192 RESID 117 (H): N 117.867 117.867 114.992 2.875 RESID 117 (H): C 176.206 176.206 175.724 0.482 RESID 117 (H): CA 57.529 57.529 57.357 0.172 RESID 117 (H): CB 27.280 27.280 30.256 -2.975 RESID 117 (H): H 8.702 8.702 7.635 1.067 RESID 118 (L): N 113.534 113.534 121.266 -7.732 RESID 118 (L): C 176.369 176.369 175.768 0.601 RESID 118 (L): CA 53.560 53.560 56.586 -3.026 RESID 118 (L): CB 40.759 40.759 43.138 -2.379 RESID 118 (L): H 7.306 7.306 8.086 -0.780 RESID 119 (S): N 111.737 111.737 111.256 0.481 RESID 119 (S): C 174.190 174.190 172.478 1.712 RESID 119 (S): CA 55.128 55.128 55.462 -0.334 RESID 119 (S): CB 61.634 61.634 64.369 -2.735 RESID 119 (S): H 7.252 7.252 7.394 -0.141 RESID 120 (P): C 178.288 178.288 176.922 1.366 RESID 120 (P): CA 64.797 64.797 64.458 0.339 RESID 120 (P): CB 31.183 31.183 31.915 -0.732 RESID 121 (D): N 117.572 117.572 116.319 1.253 RESID 121 (D): C 175.037 175.037 178.220 -3.183 RESID 121 (D): CA 51.638 51.638 54.488 -2.850 RESID 121 (D): CB 39.655 39.655 40.469 -0.814 RESID 121 (D): H 8.883 8.883 8.379 0.504 RESID 122 (G): N 106.669 106.669 108.035 -1.366 RESID 122 (G): C 173.695 173.695 174.631 -0.936 RESID 122 (G): CA 43.375 43.375 45.049 -1.674 RESID 122 (G): H 6.948 6.948 8.210 -1.262 RESID 123 (Q): N 118.297 118.297 118.148 0.149 RESID 123 (Q): C 174.512 174.512 176.696 -2.184 RESID 123 (Q): CA 54.168 54.168 56.800 -2.631 RESID 123 (Q): CB 26.442 26.442 28.957 -2.515 RESID 123 (Q): H 8.203 8.203 7.880 0.323 RESID 124 (Y): N 117.012 117.012 119.954 -2.942 RESID 124 (Y): C 173.676 173.676 176.382 -2.706 RESID 124 (Y): CA 54.260 54.260 58.691 -4.431 RESID 124 (Y): CB 38.154 38.154 38.793 -0.639 RESID 124 (Y): H 5.919 5.919 7.580 -1.661 RESID 125 (V): N 109.046 109.046 117.934 -8.888 RESID 125 (V): C 173.584 173.584 174.547 -0.963 RESID 125 (V): CA 57.497 57.497 62.605 -5.108 RESID 125 (V): CB 34.383 34.383 28.780 5.603 RESID 125 (V): H 8.276 8.276 7.309 0.967 RESID 126 (P): C 176.439 176.439 175.273 1.166 RESID 126 (P): CA 61.711 61.711 63.596 -1.885 RESID 126 (P): CB 33.249 33.249 29.148 4.101 RESID 127 (R): N 121.468 121.468 124.239 -2.771 RESID 127 (R): C 175.561 175.561 174.696 0.865 RESID 127 (R): CA 55.356 55.356 53.860 1.496 RESID 127 (R): CB 31.219 31.219 30.745 0.474 RESID 127 (R): H 8.685 8.685 8.368 0.317 RESID 128 (I): N 127.776 127.776 124.368 3.408 RESID 128 (I): C 173.726 173.726 175.632 -1.906 RESID 128 (I): CA 60.669 60.669 61.192 -0.523 RESID 128 (I): CB 37.976 37.976 36.663 1.313 RESID 128 (I): H 9.060 9.060 8.444 0.616 RESID 129 (M): N 122.209 122.209 125.865 -3.656 RESID 129 (M): C 174.465 174.465 174.747 -0.282 RESID 129 (M): CA 50.838 50.838 55.209 -4.371 RESID 129 (M): CB 33.661 33.661 34.881 -1.220 RESID 129 (M): H 8.513 8.513 8.074 0.439 RESID 130 (F): N 117.585 117.585 117.685 -0.100 RESID 130 (F): C 175.112 175.112 175.305 -0.193 RESID 130 (F): CA 55.976 55.976 56.107 -0.131 RESID 130 (F): CB 41.078 41.078 43.182 -2.104 RESID 130 (F): H 8.538 8.538 8.391 0.147 RESID 131 (V): N 122.666 122.666 119.756 2.910 RESID 131 (V): C 174.612 174.612 175.550 -0.938 RESID 131 (V): CA 60.865 60.865 61.242 -0.377 RESID 131 (V): CB 34.108 34.108 34.285 -0.177 RESID 131 (V): H 9.863 9.863 9.156 0.707 RESID 132 (D): N 127.691 127.691 128.099 -0.408 RESID 132 (D): C 175.227 175.227 176.529 -1.302 RESID 132 (D): CA 52.633 52.633 55.038 -2.405 RESID 132 (D): CB 44.823 44.823 40.560 4.263 RESID 132 (D): H 8.397 8.397 8.582 -0.185 RESID 133 (P): C 176.032 176.032 177.513 -1.481 RESID 133 (P): CA 64.753 64.753 65.353 -0.600 RESID 133 (P): CB 31.155 31.155 31.782 -0.627 RESID 134 (S): N 110.967 110.967 112.691 -1.724 RESID 134 (S): C 175.632 175.632 174.662 0.970 RESID 134 (S): CA 59.832 59.832 58.599 1.233 RESID 134 (S): CB 63.762 63.762 63.280 0.482 RESID 134 (S): H 8.161 8.161 8.153 0.008 RESID 135 (L): N 118.152 118.152 120.505 -2.353 RESID 135 (L): C 176.198 176.198 175.322 0.876 RESID 135 (L): CA 56.074 56.074 55.945 0.129 RESID 135 (L): CB 35.932 35.932 40.034 -4.102 RESID 135 (L): H 9.193 9.193 8.225 0.968 RESID 136 (T): N 115.651 115.651 111.093 4.558 RESID 136 (T): C 174.057 174.057 174.702 -0.645 RESID 136 (T): CA 61.580 61.580 59.952 1.628 RESID 136 (T): CB 69.849 69.849 70.174 -0.325 RESID 136 (T): H 6.989 6.989 7.476 -0.487 RESID 137 (V): N 128.649 128.649 128.093 0.556 RESID 137 (V): C 177.458 177.458 176.329 1.129 RESID 137 (V): CA 63.625 63.625 63.015 0.610 RESID 137 (V): CB 30.951 30.951 30.637 0.314 RESID 137 (V): H 8.994 8.994 9.057 -0.063 RESID 138 (R): N 128.197 128.197 127.706 0.491 RESID 138 (R): C 177.685 177.685 176.351 1.334 RESID 138 (R): CA 50.447 50.447 55.503 -5.056 RESID 138 (R): CB 24.188 24.188 28.775 -4.587 RESID 138 (R): H 9.367 9.367 8.507 0.860 RESID 139 (A): N 130.271 130.271 126.517 3.754 RESID 139 (A): C 177.749 177.749 177.673 0.076 RESID 139 (A): CA 53.022 53.022 54.423 -1.401 RESID 139 (A): CB 17.265 17.265 19.032 -1.767 RESID 139 (A): H 8.318 8.318 8.167 0.151 RESID 140 (D): N 113.430 113.430 116.522 -3.092 RESID 140 (D): C 175.448 175.448 176.191 -0.743 RESID 140 (D): CA 53.735 53.735 54.354 -0.619 RESID 140 (D): CB 38.561 38.561 40.035 -1.474 RESID 140 (D): H 9.629 9.629 8.262 1.367 RESID 141 (I): N 122.759 122.759 120.718 2.041 RESID 141 (I): C 175.076 175.076 175.265 -0.189 RESID 141 (I): CA 62.021 62.021 61.521 0.500 RESID 141 (I): CB 35.194 35.194 37.813 -2.619 RESID 141 (I): H 7.527 7.527 7.460 0.067 RESID 142 (T): N 117.199 117.199 123.842 -6.643 RESID 142 (T): C 176.229 176.229 174.000 2.229 RESID 142 (T): CA 58.802 58.802 60.643 -1.841 RESID 142 (T): CB 71.240 71.240 71.189 0.051 RESID 142 (T): H 7.794 7.794 7.907 -0.113 RESID 143 (G): N 109.586 109.586 107.102 2.484 RESID 143 (G): C 174.709 174.709 175.047 -0.338 RESID 143 (G): CA 43.792 43.792 44.335 -0.543 RESID 143 (G): H 8.879 8.879 8.204 0.675 RESID 144 (R): N 116.047 116.047 121.756 -5.709 RESID 144 (R): C 176.906 176.906 177.563 -0.657 RESID 144 (R): CA 55.626 55.626 58.556 -2.929 RESID 144 (R): CB 29.907 29.907 30.562 -0.655 RESID 144 (R): H 8.132 8.132 8.544 -0.412 RESID 145 (Y): N 122.752 122.752 118.033 4.719 RESID 145 (Y): C 177.027 177.027 175.842 1.185 RESID 145 (Y): CA 56.834 56.834 56.079 0.755 RESID 145 (Y): CB 36.495 36.495 36.795 -0.300 RESID 145 (Y): H 8.827 8.827 8.042 0.785 RESID 146 (S): N 119.780 119.780 118.396 1.384 RESID 146 (S): C 175.287 175.287 175.137 0.150 RESID 146 (S): CA 60.280 60.280 60.405 -0.125 RESID 146 (S): CB 62.075 62.075 63.269 -1.194 RESID 146 (S): H 8.598 8.598 8.333 0.265 RESID 147 (N): N 115.945 115.945 117.604 -1.659 RESID 147 (N): C 173.978 173.978 175.551 -1.573 RESID 147 (N): CA 52.888 52.888 54.214 -1.325 RESID 147 (N): CB 36.874 36.874 38.634 -1.760 RESID 147 (N): H 8.356 8.356 8.154 0.202 RESID 148 (R): N 121.457 121.457 120.808 0.649 RESID 148 (R): C 176.648 176.648 177.635 -0.987 RESID 148 (R): CA 54.805 54.805 58.381 -3.576 RESID 148 (R): CB 29.903 29.903 31.251 -1.348 RESID 148 (R): H 6.738 6.738 8.225 -1.487 RESID 149 (L): N 125.677 125.677 120.293 5.384 RESID 149 (L): C 176.112 176.112 175.285 0.827 RESID 149 (L): CA 57.150 57.150 55.827 1.323 RESID 149 (L): CB 42.097 42.097 41.472 0.625 RESID 149 (L): H 9.922 9.922 7.797 2.125 RESID 150 (Y): N 115.012 115.012 118.037 -3.025 RESID 150 (Y): C 174.825 174.825 175.228 -0.403 RESID 150 (Y): CA 55.560 55.560 58.877 -3.317 RESID 150 (Y): CB 37.965 37.965 39.405 -1.440 RESID 150 (Y): H 8.258 8.258 7.453 0.805 RESID 151 (A): N 121.080 121.080 123.258 -2.178 RESID 151 (A): C 177.864 177.864 175.984 1.880 RESID 151 (A): CA 51.129 51.129 50.224 0.906 RESID 151 (A): CB 20.351 20.351 17.571 2.780 RESID 151 (A): H 7.482 7.482 7.913 -0.431 RESID 152 (Y): N 115.067 115.067 122.554 -7.487 RESID 152 (Y): C 174.050 174.050 175.894 -1.844 RESID 152 (Y): CA 57.671 57.671 58.988 -1.317 RESID 152 (Y): CB 41.937 41.937 36.188 5.750 RESID 152 (Y): H 6.857 6.857 8.231 -1.374 RESID 153 (E): N 122.450 122.450 123.779 -1.329 RESID 153 (E): C 176.201 176.201 176.284 -0.083 RESID 153 (E): CA 53.729 53.729 54.508 -0.779 RESID 153 (E): CB 28.636 28.636 29.785 -1.149 RESID 153 (E): H 9.536 9.536 8.248 1.288 RESID 154 (P): C 176.899 176.899 175.865 1.034 RESID 154 (P): CA 65.756 65.756 64.720 1.036 RESID 154 (P): CB 30.755 30.755 31.766 -1.011 RESID 155 (A): N 114.498 114.498 115.271 -0.773 RESID 155 (A): C 178.871 178.871 177.125 1.746 RESID 155 (A): CA 52.672 52.672 51.352 1.319 RESID 155 (A): CB 17.901 17.901 19.236 -1.335 RESID 155 (A): H 7.732 7.732 7.826 -0.094 RESID 156 (D): N 117.305 117.305 120.413 -3.108 RESID 156 (D): C 177.113 177.113 177.476 -0.363 RESID 156 (D): CA 54.375 54.375 55.428 -1.053 RESID 156 (D): CB 41.607 41.607 41.072 0.535 RESID 156 (D): H 8.502 8.502 8.231 0.271 RESID 157 (T): N 111.209 111.209 111.589 -0.380 RESID 157 (T): C 176.398 176.398 176.245 0.153 RESID 157 (T): CA 66.146 66.146 65.329 0.817 RESID 157 (T): CB 67.291 67.291 68.528 -1.238 RESID 157 (T): H 7.417 7.417 8.251 -0.834 RESID 158 (A): N 123.521 123.521 125.170 -1.649 RESID 158 (A): C 180.369 180.369 179.195 1.174 RESID 158 (A): CA 55.003 55.003 55.232 -0.229 RESID 158 (A): CB 16.650 16.650 18.236 -1.586 RESID 158 (A): H 8.625 8.625 7.515 1.110 RESID 159 (L): N 121.062 121.062 119.822 1.240 RESID 159 (L): C 178.678 178.678 178.972 -0.294 RESID 159 (L): CA 56.880 56.880 57.296 -0.416 RESID 159 (L): CB 40.857 40.857 40.948 -0.091 RESID 159 (L): H 7.431 7.431 8.150 -0.719 RESID 160 (L): N 119.561 119.561 121.346 -1.785 RESID 160 (L): C 178.508 178.508 178.784 -0.276 RESID 160 (L): CA 57.947 57.947 58.418 -0.471 RESID 160 (L): CB 39.786 39.786 41.509 -1.723 RESID 160 (L): H 8.436 8.436 7.762 0.674 RESID 161 (L): N 119.747 119.747 118.941 0.806 RESID 161 (L): C 179.246 179.246 179.238 0.008 RESID 161 (L): CA 57.917 57.917 58.169 -0.252 RESID 161 (L): CB 41.010 41.010 40.203 0.807 RESID 161 (L): H 8.101 8.101 8.688 -0.587 RESID 162 (D): N 118.731 118.731 119.543 -0.812 RESID 162 (D): C 179.621 179.621 178.854 0.767 RESID 162 (D): CA 57.219 57.219 57.442 -0.223 RESID 162 (D): CB 39.870 39.870 40.727 -0.857 RESID 162 (D): H 7.865 7.865 8.359 -0.494 RESID 163 (N): N 121.966 121.966 118.167 3.799 RESID 163 (N): C 177.513 177.513 177.543 -0.030 RESID 163 (N): CA 54.064 54.064 56.184 -2.120 RESID 163 (N): CB 36.187 36.187 38.603 -2.416 RESID 163 (N): H 8.714 8.714 8.439 0.275 RESID 164 (M): N 122.224 122.224 119.472 2.752 RESID 164 (M): C 178.663 178.663 178.355 0.308 RESID 164 (M): CA 59.059 59.059 59.803 -0.744 RESID 164 (M): CB 33.742 33.742 32.659 1.083 RESID 164 (M): H 8.694 8.694 8.083 0.611 RESID 165 (K): N 116.977 116.977 118.065 -1.088 RESID 165 (K): C 180.385 180.385 178.845 1.540 RESID 165 (K): CA 60.025 60.025 59.580 0.445 RESID 165 (K): CB 30.867 30.867 32.085 -1.218 RESID 165 (K): H 7.753 7.753 8.601 -0.848 RESID 166 (K): N 120.316 120.316 118.507 1.809 RESID 166 (K): C 179.593 179.593 178.863 0.730 RESID 166 (K): CA 59.679 59.679 58.712 0.967 RESID 166 (K): CB 31.918 31.918 32.315 -0.397 RESID 166 (K): H 7.918 7.918 8.100 -0.182 RESID 167 (A): N 122.128 122.128 123.119 -0.991 RESID 167 (A): C 177.994 177.994 178.819 -0.825 RESID 167 (A): CA 53.695 53.695 54.407 -0.713 RESID 167 (A): CB 17.347 17.347 18.466 -1.119 RESID 167 (A): H 7.795 7.795 8.066 -0.271 RESID 168 (L): N 113.535 113.535 112.397 1.138 RESID 168 (L): C 177.695 177.695 176.260 1.435 RESID 168 (L): CA 55.413 55.413 55.331 0.082 RESID 168 (L): CB 41.048 41.048 40.677 0.371 RESID 168 (L): H 7.004 7.004 7.501 -0.497 RESID 169 (K): N 122.848 122.848 120.505 2.343 RESID 169 (K): C 174.639 174.639 175.889 -1.250 RESID 169 (K): CA 54.990 54.990 55.234 -0.244 RESID 169 (K): CB 28.705 28.705 33.584 -4.879 RESID 169 (K): H 7.184 7.184 7.308 -0.124 RESID 170 (L): N 120.223 120.223 123.657 -3.434 RESID 170 (L): C 178.839 178.839 177.553 1.286 RESID 170 (L): CA 54.406 54.406 55.286 -0.880 RESID 170 (L): CB 39.889 39.889 42.676 -2.787 RESID 170 (L): H 7.300 7.300 8.478 -1.178 RESID 171 (L): N 119.810 119.810 115.106 4.704 RESID 171 (L): C 178.609 178.609 176.923 1.686 RESID 171 (L): CA 55.289 55.289 54.767 0.522 RESID 171 (L): CB 40.676 40.676 42.906 -2.230 RESID 171 (L): H 8.608 8.608 8.186 0.422 RESID 172 (K): N 120.729 120.729 120.651 0.078 RESID 172 (K): C 176.728 176.728 175.649 1.079 RESID 172 (K): CA 55.451 55.451 55.793 -0.342 RESID 172 (K): CB 31.752 31.752 34.911 -3.159 RESID 172 (K): H 8.450 8.450 7.580 0.870 RESID 173 (T): N 116.281 116.281 112.774 3.507 RESID 173 (T): C 174.592 174.592 175.709 -1.117 RESID 173 (T): CA 61.468 61.468 62.624 -1.156 RESID 173 (T): CB 69.237 69.237 69.460 -0.223 RESID 173 (T): H 8.086 8.086 8.357 -0.271 RESID 174 (E): N 123.493 123.493 121.276 2.217 RESID 174 (E): C 175.505 175.505 176.138 -0.633 RESID 174 (E): CA 55.752 55.752 57.120 -1.368 RESID 174 (E): CB 29.506 29.506 30.179 -0.673 RESID 174 (E): H 8.277 8.277 8.699 -0.422 N HA C CA CB H RESID 42 (Q): 1.520 ----- 3.011 1.784 1.207 0.893 RESID 43 (T): -2.164 ----- -0.814 -4.132 0.942 -0.170 RESID 44 (L): -10.689 ----- 0.339 -1.418 0.971 -1.503 RESID 45 (S): 0.033 ----- 1.012 -0.522 1.424 0.710 RESID 46 (R): -6.646 ----- 0.185 0.175 -1.431 -0.145 RESID 47 (G): -1.885 ----- 1.788 0.652 ----- 0.437 RESID 48 (W): -3.549 ----- -1.079 1.649 -1.199 -0.259 RESID 49 (G): -5.598 ----- 2.469 4.114 ----- -0.657 RESID 50 (D): 10.810 ----- -0.341 0.774 -1.726 1.773 RESID 51 (Q): 1.117 ----- 0.122 -0.413 -3.206 0.208 RESID 52 (L): 3.033 ----- 0.277 -3.062 -1.027 -0.406 RESID 53 (I): 4.853 ----- 1.643 0.447 -5.115 0.445 RESID 54 (W): 6.736 ----- 0.471 0.532 1.648 1.663 RESID 55 (T): -1.848 ----- -0.505 -0.605 0.012 0.631 RESID 56 (Q): 3.253 ----- 0.856 3.853 -3.180 0.860 RESID 57 (T): -15.401 ----- -0.180 -5.552 3.091 -1.567 RESID 58 (Y): -4.189 ----- -0.457 -3.728 -0.522 0.668 RESID 59 (E): -0.900 ----- 0.208 -0.005 -1.964 1.114 RESID 60 (E): 1.634 ----- -0.742 -1.493 0.077 -1.423 RESID 61 (A): 1.891 ----- -0.151 -0.218 -0.109 0.023 RESID 62 (L): -1.395 ----- -0.481 -0.807 -0.828 0.563 RESID 63 (Y): -0.938 ----- 1.606 -0.887 -0.622 -1.894 RESID 64 (K): 1.930 ----- 0.648 0.075 -0.371 0.363 RESID 65 (S): 2.894 ----- 0.000 -1.149 0.160 0.431 RESID 66 (K): -5.029 ----- 0.645 0.155 -0.575 -0.529 RESID 67 (T): -3.069 ----- 0.496 -1.000 0.546 -0.188 RESID 68 (S): -0.300 ----- 1.643 0.546 0.430 0.308 RESID 69 (N): 3.115 ----- -0.822 -0.756 0.335 -0.152 RESID 70 (K): -0.636 ----- -0.516 -0.297 -1.188 0.116 RESID 71 (P): ----- ----- -3.827 -1.556 -1.282 ----- RESID 72 (L): -2.433 ----- -0.359 -1.549 -0.707 -0.148 RESID 73 (M): 3.623 ----- -2.132 0.779 0.573 0.062 RESID 74 (I): 5.153 ----- 0.923 -0.928 0.217 -0.254 RESID 75 (I): -0.778 ----- 0.202 -0.856 1.902 -0.282 RESID 76 (H): -0.837 ----- 1.071 -0.109 -0.732 0.812 RESID 77 (H): -0.089 ----- -1.215 -0.041 1.547 1.726 RESID 78 (L): -0.725 ----- 3.063 -0.276 0.438 -0.760 RESID 79 (D): 7.056 ----- 1.514 2.860 -1.748 0.251 RESID 80 (E): -3.938 ----- -0.991 -1.860 -1.849 0.935 RESID 81 (C): 6.160 ----- 2.096 -0.845 1.104 -0.743 RESID 82 (P): ----- ----- 3.159 -0.827 ----- ----- RESID 83 (H): 8.542 ----- 1.743 -1.342 -0.734 0.508 RESID 84 (S): 15.102 ----- -0.649 1.978 1.924 3.466 RESID 85 (Q): -1.010 ----- 0.198 -0.278 -1.379 -0.031 RESID 86 (A): -1.537 ----- 0.985 -0.716 -0.427 -0.460 RESID 87 (L): -2.819 ----- -1.774 -0.725 -0.594 0.225 RESID 88 (K): 2.849 ----- -1.585 -0.770 -1.553 -0.311 RESID 89 (K): -4.049 ----- -0.128 -0.494 -0.853 -0.821 RESID 90 (V): -7.384 ----- 0.949 -1.165 -0.451 -0.883 RESID 91 (F): 2.133 ----- 1.945 -0.470 2.022 0.312 RESID 92 (A): -0.695 ----- 1.723 -0.484 -0.756 0.986 RESID 93 (E): -5.983 ----- -1.759 -1.748 -1.012 -0.701 RESID 94 (N): -0.679 ----- -1.156 -0.254 0.632 -1.360 RESID 95 (K): 5.935 ----- 1.414 -1.413 -0.981 0.102 RESID 96 (E): 0.196 ----- 0.855 0.083 -0.773 -0.253 RESID 97 (I): 2.911 ----- -0.871 -0.141 -1.018 0.461 RESID 98 (Q): -3.103 ----- 0.339 -1.103 -0.152 0.475 RESID 99 (K): -3.378 ----- 0.986 -2.188 -1.356 -0.471 RESID 100 (L): 4.532 ----- 0.549 0.114 -0.829 0.099 RESID 101 (A): -1.485 ----- -1.966 -0.033 -2.579 0.294 RESID 102 (E): -4.738 ----- 1.106 -1.190 -1.274 -1.537 RESID 103 (Q): -1.316 ----- -1.859 -0.565 -0.736 0.306 RESID 104 (F): -1.425 ----- 3.171 0.179 -2.157 0.345 RESID 105 (V): 2.062 ----- -0.460 1.503 -1.999 0.493 RESID 106 (L): 4.513 ----- 0.098 -1.116 -1.104 -0.004 RESID 107 (L): 2.646 ----- -0.360 -0.944 0.358 -0.264 RESID 108 (N): 4.396 ----- -1.737 -0.520 1.355 1.273 RESID 109 (L): -2.678 ----- -0.085 -1.912 2.945 0.658 RESID 110 (V): -8.919 ----- 0.309 -3.179 -1.580 0.302 RESID 111 (Y): 2.887 ----- 0.382 0.412 -0.298 -0.438 RESID 112 (E): -0.630 ----- 2.870 -0.885 -0.748 -0.816 RESID 113 (T): 2.184 ----- 0.998 -1.553 0.916 0.102 RESID 114 (T): -13.403 ----- 0.239 -1.200 -0.243 0.372 RESID 115 (D): -6.269 ----- 0.746 -2.479 -1.637 -0.291 RESID 116 (K): 6.740 ----- 2.614 -0.613 -1.851 0.192 RESID 117 (H): 2.875 ----- 0.482 0.172 -2.975 1.067 RESID 118 (L): -7.732 ----- 0.601 -3.026 -2.379 -0.780 RESID 119 (S): 0.481 ----- 1.712 -0.334 -2.735 -0.141 RESID 120 (P): ----- ----- 1.366 0.339 -0.732 ----- RESID 121 (D): 1.253 ----- -3.183 -2.850 -0.814 0.504 RESID 122 (G): -1.366 ----- -0.936 -1.674 ----- -1.262 RESID 123 (Q): 0.149 ----- -2.184 -2.631 -2.515 0.323 RESID 124 (Y): -2.942 ----- -2.706 -4.431 -0.639 -1.661 RESID 125 (V): -8.888 ----- -0.963 -5.108 5.603 0.967 RESID 126 (P): ----- ----- 1.166 -1.885 4.101 ----- RESID 127 (R): -2.771 ----- 0.865 1.496 0.474 0.317 RESID 128 (I): 3.408 ----- -1.906 -0.523 1.313 0.616 RESID 129 (M): -3.656 ----- -0.282 -4.371 -1.220 0.439 RESID 130 (F): -0.100 ----- -0.193 -0.131 -2.104 0.147 RESID 131 (V): 2.910 ----- -0.938 -0.377 -0.177 0.707 RESID 132 (D): -0.408 ----- -1.302 -2.405 4.263 -0.185 RESID 133 (P): ----- ----- -1.481 -0.600 -0.627 ----- RESID 134 (S): -1.724 ----- 0.970 1.233 0.482 0.008 RESID 135 (L): -2.353 ----- 0.876 0.129 -4.102 0.968 RESID 136 (T): 4.558 ----- -0.645 1.628 -0.325 -0.487 RESID 137 (V): 0.556 ----- 1.129 0.610 0.314 -0.063 RESID 138 (R): 0.491 ----- 1.334 -5.056 -4.587 0.860 RESID 139 (A): 3.754 ----- 0.076 -1.401 -1.767 0.151 RESID 140 (D): -3.092 ----- -0.743 -0.619 -1.474 1.367 RESID 141 (I): 2.041 ----- -0.189 0.500 -2.619 0.067 RESID 142 (T): -6.643 ----- 2.229 -1.841 0.051 -0.113 RESID 143 (G): 2.484 ----- -0.338 -0.543 ----- 0.675 RESID 144 (R): -5.709 ----- -0.657 -2.929 -0.655 -0.412 RESID 145 (Y): 4.719 ----- 1.185 0.755 -0.300 0.785 RESID 146 (S): 1.384 ----- 0.150 -0.125 -1.194 0.265 RESID 147 (N): -1.659 ----- -1.573 -1.325 -1.760 0.202 RESID 148 (R): 0.649 ----- -0.987 -3.576 -1.348 -1.487 RESID 149 (L): 5.384 ----- 0.827 1.323 0.625 2.125 RESID 150 (Y): -3.025 ----- -0.403 -3.317 -1.440 0.805 RESID 151 (A): -2.178 ----- 1.880 0.906 2.780 -0.431 RESID 152 (Y): -7.487 ----- -1.844 -1.317 5.750 -1.374 RESID 153 (E): -1.329 ----- -0.083 -0.779 -1.149 1.288 RESID 154 (P): ----- ----- 1.034 1.036 -1.011 ----- RESID 155 (A): -0.773 ----- 1.746 1.319 -1.335 -0.094 RESID 156 (D): -3.108 ----- -0.363 -1.053 0.535 0.271 RESID 157 (T): -0.380 ----- 0.153 0.817 -1.238 -0.834 RESID 158 (A): -1.649 ----- 1.174 -0.229 -1.586 1.110 RESID 159 (L): 1.240 ----- -0.294 -0.416 -0.091 -0.719 RESID 160 (L): -1.785 ----- -0.276 -0.471 -1.723 0.674 RESID 161 (L): 0.806 ----- 0.008 -0.252 0.807 -0.587 RESID 162 (D): -0.812 ----- 0.767 -0.223 -0.857 -0.494 RESID 163 (N): 3.799 ----- -0.030 -2.120 -2.416 0.275 RESID 164 (M): 2.752 ----- 0.308 -0.744 1.083 0.611 RESID 165 (K): -1.088 ----- 1.540 0.445 -1.218 -0.848 RESID 166 (K): 1.809 ----- 0.730 0.967 -0.397 -0.182 RESID 167 (A): -0.991 ----- -0.825 -0.713 -1.119 -0.271 RESID 168 (L): 1.138 ----- 1.435 0.082 0.371 -0.497 RESID 169 (K): 2.343 ----- -1.250 -0.244 -4.879 -0.124 RESID 170 (L): -3.434 ----- 1.286 -0.880 -2.787 -1.178 RESID 171 (L): 4.704 ----- 1.686 0.522 -2.230 0.422 RESID 172 (K): 0.078 ----- 1.079 -0.342 -3.159 0.870 RESID 173 (T): 3.507 ----- -1.117 -1.156 -0.223 -0.271 RESID 174 (E): 2.217 ----- -0.633 -1.368 -0.673 -0.422 DATA CS_STAT_INFO N RMS: 4.375 ppm Count: 127 Average Difference: 0.218 +/- 4.387 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.329 ppm Count: 134 Average Difference: -0.205 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.708 ppm Count: 134 Average Difference: 0.688 +/- 1.570 ppm DATA CS_STAT_INFO CB RMS: 1.831 ppm Count: 129 Average Difference: 0.544 +/- 1.755 ppm DATA CS_STAT_INFO HN RMS: 0.821 ppm Count: 127 Average Difference: -0.080 +/- 0.820 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 41 (P): C 177.082 177.082 176.249 0.833 RESID 41 (P): CA 62.552 62.552 63.699 -1.147 RESID 41 (P): CB 31.250 31.250 31.819 -0.569 RESID 42 (Q): N 120.179 120.179 118.727 1.452 RESID 42 (Q): C 177.981 177.981 175.275 2.706 RESID 42 (Q): CA 56.032 56.032 54.485 1.547 RESID 42 (Q): CB 30.915 30.915 30.011 0.904 RESID 42 (Q): H 8.364 8.364 7.672 0.692 RESID 43 (T): N 114.869 114.869 117.941 -3.072 RESID 43 (T): C 175.020 175.020 176.182 -1.162 RESID 43 (T): CA 59.007 59.007 62.978 -3.971 RESID 43 (T): CB 70.140 70.140 69.321 0.819 RESID 43 (T): H 8.350 8.350 8.609 -0.259 RESID 44 (L): N 118.668 118.668 129.029 -10.361 RESID 44 (L): C 178.673 178.673 178.015 0.658 RESID 44 (L): CA 56.229 56.229 57.441 -1.212 RESID 44 (L): CB 41.446 41.446 40.332 1.114 RESID 44 (L): H 7.370 7.370 8.690 -1.320 RESID 45 (S): N 112.616 112.616 112.051 0.565 RESID 45 (S): C 174.912 174.912 174.141 0.771 RESID 45 (S): CA 58.310 58.310 58.507 -0.197 RESID 45 (S): CB 64.467 64.467 62.868 1.599 RESID 45 (S): H 8.783 8.783 7.886 0.897 RESID 46 (R): N 109.560 109.560 116.818 -7.258 RESID 46 (R): C 174.775 174.775 174.669 0.106 RESID 46 (R): CA 57.196 57.196 57.225 -0.029 RESID 46 (R): CB 26.615 26.615 28.476 -1.861 RESID 46 (R): H 7.608 7.608 7.838 -0.230 RESID 47 (G): N 102.730 102.730 104.895 -2.165 RESID 47 (G): C 175.372 175.372 174.488 0.884 RESID 47 (G): CA 44.588 44.588 44.169 0.419 RESID 47 (G): H 7.511 7.511 7.252 0.259 RESID 48 (W): N 121.740 121.740 126.931 -5.191 RESID 48 (W): C 176.507 176.507 177.731 -1.224 RESID 48 (W): CA 59.620 59.620 59.343 0.277 RESID 48 (W): CB 28.558 28.558 29.664 -1.106 RESID 48 (W): H 7.825 7.825 8.728 -0.903 RESID 49 (G): N 101.240 101.240 105.541 -4.301 RESID 49 (G): C 176.293 176.293 173.908 2.385 RESID 49 (G): CA 48.517 48.517 44.307 4.210 RESID 49 (G): H 7.528 7.528 8.190 -0.662 RESID 50 (D): N 130.670 130.670 120.188 10.482 RESID 50 (D): C 177.113 177.113 177.400 -0.287 RESID 50 (D): CA 57.501 57.501 56.728 0.773 RESID 50 (D): CB 39.458 39.458 41.028 -1.570 RESID 50 (D): H 9.473 9.473 7.633 1.840 RESID 51 (Q): N 116.513 116.513 116.607 -0.094 RESID 51 (Q): C 175.548 175.548 175.869 -0.321 RESID 51 (Q): CA 55.057 55.057 55.519 -0.462 RESID 51 (Q): CB 26.916 26.916 30.220 -3.304 RESID 51 (Q): H 8.765 8.765 8.527 0.238 RESID 52 (L): N 120.429 120.429 117.471 2.958 RESID 52 (L): C 175.291 175.291 175.254 0.037 RESID 52 (L): CA 52.872 52.872 55.971 -3.099 RESID 52 (L): CB 41.335 41.335 42.309 -0.974 RESID 52 (L): H 7.292 7.292 7.993 -0.701 RESID 53 (I): N 118.709 118.709 114.788 3.921 RESID 53 (I): C 176.343 176.343 174.718 1.625 RESID 53 (I): CA 59.297 59.297 59.390 -0.093 RESID 53 (I): CB 35.455 35.455 40.716 -5.261 RESID 53 (I): H 8.273 8.273 7.866 0.407 RESID 54 (W): N 130.785 130.785 125.385 5.400 RESID 54 (W): C 176.626 176.626 176.259 0.367 RESID 54 (W): CA 56.104 56.104 56.806 -0.702 RESID 54 (W): CB 30.536 30.536 28.970 1.566 RESID 54 (W): H 9.483 9.483 8.715 0.768 RESID 55 (T): N 117.137 117.137 117.675 -0.538 RESID 55 (T): C 173.318 173.318 174.129 -0.811 RESID 55 (T): CA 61.975 61.975 62.203 -0.228 RESID 55 (T): CB 69.738 69.738 69.675 0.062 RESID 55 (T): H 8.818 8.818 8.076 0.742 RESID 56 (Q): N 124.248 124.248 121.915 2.333 RESID 56 (Q): C 175.566 175.566 175.083 0.483 RESID 56 (Q): CA 59.182 59.182 55.423 3.759 RESID 56 (Q): CB 28.699 28.699 31.708 -3.009 RESID 56 (Q): H 9.286 9.286 8.415 0.871 RESID 57 (T): N 102.859 102.859 115.900 -13.041 RESID 57 (T): C 174.797 174.797 174.627 0.170 RESID 57 (T): CA 57.913 57.913 63.113 -5.200 RESID 57 (T): CB 72.144 72.144 68.970 3.174 RESID 57 (T): H 7.191 7.191 8.652 -1.461 RESID 58 (Y): N 123.004 123.004 125.602 -2.598 RESID 58 (Y): C 176.917 176.917 177.275 -0.358 RESID 58 (Y): CA 58.838 58.838 62.349 -3.511 RESID 58 (Y): CB 37.955 37.955 38.539 -0.584 RESID 58 (Y): H 9.563 9.563 8.949 0.614 RESID 59 (E): N 116.310 116.310 117.453 -1.143 RESID 59 (E): C 179.450 179.450 179.315 0.135 RESID 59 (E): CA 59.779 59.779 59.866 -0.087 RESID 59 (E): CB 26.475 26.475 28.523 -2.048 RESID 59 (E): H 9.964 9.964 8.886 1.078 RESID 60 (E): N 121.906 121.906 120.293 1.613 RESID 60 (E): C 177.636 177.636 178.372 -0.736 RESID 60 (E): CA 57.738 57.738 59.317 -1.579 RESID 60 (E): CB 28.894 28.894 28.887 0.007 RESID 60 (E): H 7.176 7.176 8.592 -1.416 RESID 61 (A): N 122.967 122.967 120.894 2.073 RESID 61 (A): C 179.565 179.565 179.715 -0.150 RESID 61 (A): CA 54.974 54.974 55.126 -0.152 RESID 61 (A): CB 18.007 18.007 18.138 -0.131 RESID 61 (A): H 8.211 8.211 8.040 0.171 RESID 62 (L): N 117.697 117.697 118.845 -1.148 RESID 62 (L): C 178.879 178.879 179.292 -0.413 RESID 62 (L): CA 57.046 57.046 57.706 -0.660 RESID 62 (L): CB 40.927 40.927 41.739 -0.812 RESID 62 (L): H 8.423 8.423 7.865 0.558 RESID 63 (Y): N 118.808 118.808 119.697 -0.889 RESID 63 (Y): C 179.740 179.740 178.084 1.656 RESID 63 (Y): CA 61.096 61.096 62.364 -1.268 RESID 63 (Y): CB 37.014 37.014 37.608 -0.594 RESID 63 (Y): H 6.951 6.951 8.758 -1.807 RESID 64 (K): N 120.900 120.900 119.053 1.847 RESID 64 (K): C 179.820 179.820 178.737 1.083 RESID 64 (K): CA 58.815 58.815 58.826 -0.011 RESID 64 (K): CB 31.538 31.538 32.060 -0.522 RESID 64 (K): H 8.789 8.789 8.098 0.691 RESID 65 (S): N 118.160 118.160 114.025 4.135 RESID 65 (S): C 176.913 176.913 176.997 -0.084 RESID 65 (S): CA 61.094 61.094 62.120 -1.026 RESID 65 (S): CB 63.219 63.219 63.098 0.121 RESID 65 (S): H 8.547 8.547 7.775 0.772 RESID 66 (K): N 117.215 117.215 122.028 -4.813 RESID 66 (K): C 180.181 180.181 179.197 0.984 RESID 66 (K): CA 58.686 58.686 58.536 0.150 RESID 66 (K): CB 31.286 31.286 32.051 -0.765 RESID 66 (K): H 8.027 8.027 8.456 -0.429 RESID 67 (T): N 109.818 109.818 111.861 -2.043 RESID 67 (T): C 176.580 176.580 176.187 0.393 RESID 67 (T): CA 64.458 64.458 65.258 -0.800 RESID 67 (T): CB 68.750 68.750 68.590 0.160 RESID 67 (T): H 7.855 7.855 8.010 -0.155 RESID 68 (S): N 115.227 115.227 116.206 -0.979 RESID 68 (S): C 174.922 174.922 174.380 0.542 RESID 68 (S): CA 58.781 58.781 57.531 1.250 RESID 68 (S): CB 64.416 64.416 63.594 0.822 RESID 68 (S): H 7.970 7.970 7.799 0.171 RESID 69 (N): N 121.291 121.291 116.924 4.367 RESID 69 (N): C 173.476 173.476 173.791 -0.315 RESID 69 (N): CA 53.879 53.879 54.668 -0.789 RESID 69 (N): CB 37.874 37.874 37.737 0.137 RESID 69 (N): H 8.047 8.047 7.607 0.440 RESID 70 (K): N 117.181 117.181 117.466 -0.285 RESID 70 (K): C 173.628 173.628 174.204 -0.576 RESID 70 (K): CA 52.978 52.978 53.282 -0.304 RESID 70 (K): CB 32.954 32.954 34.060 -1.107 RESID 70 (K): H 7.593 7.593 7.443 0.150 RESID 71 (P): C 172.506 172.506 176.302 -3.796 RESID 71 (P): CA 61.842 61.842 63.406 -1.564 RESID 71 (P): CB 31.036 31.036 32.289 -1.253 RESID 72 (L): N 122.686 122.686 125.058 -2.372 RESID 72 (L): C 174.764 174.764 175.059 -0.295 RESID 72 (L): CA 52.206 52.206 53.705 -1.499 RESID 72 (L): CB 43.927 43.927 44.687 -0.760 RESID 72 (L): H 8.907 8.907 9.036 -0.129 RESID 73 (M): N 128.570 128.570 124.585 3.985 RESID 73 (M): C 172.821 172.821 174.947 -2.126 RESID 73 (M): CA 54.285 54.285 53.459 0.826 RESID 73 (M): CB 34.353 34.353 33.767 0.586 RESID 73 (M): H 8.953 8.953 8.847 0.106 RESID 74 (I): N 123.777 123.777 118.558 5.219 RESID 74 (I): C 175.426 175.426 174.475 0.951 RESID 74 (I): CA 59.032 59.032 59.962 -0.930 RESID 74 (I): CB 39.420 39.420 39.257 0.163 RESID 74 (I): H 8.723 8.723 8.997 -0.274 RESID 75 (I): N 126.599 126.599 127.141 -0.542 RESID 75 (I): C 175.404 175.404 175.210 0.194 RESID 75 (I): CA 59.953 59.953 60.765 -0.812 RESID 75 (I): CB 38.907 38.907 36.981 1.926 RESID 75 (I): H 8.579 8.579 8.782 -0.203 RESID 76 (H): N 128.289 128.289 129.080 -0.791 RESID 76 (H): C 174.829 174.829 173.706 1.123 RESID 76 (H): CA 55.881 55.881 56.001 -0.120 RESID 76 (H): CB 28.547 28.547 29.215 -0.668 RESID 76 (H): H 9.162 9.162 8.340 0.822 RESID 77 (H): N 120.585 120.585 120.902 -0.317 RESID 77 (H): C 171.293 171.293 172.781 -1.488 RESID 77 (H): CA 54.323 54.323 54.243 0.080 RESID 77 (H): CB 33.828 33.828 32.444 1.384 RESID 77 (H): H 8.874 8.874 7.280 1.594 RESID 78 (L): N 114.371 114.371 115.202 -0.831 RESID 78 (L): C 178.219 178.219 175.357 2.862 RESID 78 (L): CA 53.682 53.682 53.956 -0.274 RESID 78 (L): CB 45.615 45.615 44.831 0.784 RESID 78 (L): H 7.179 7.179 7.978 -0.799 RESID 79 (D): N 123.175 123.175 116.109 7.066 RESID 79 (D): C 178.234 178.234 176.824 1.410 RESID 79 (D): CA 57.048 57.048 54.148 2.900 RESID 79 (D): CB 40.117 40.117 41.922 -1.806 RESID 79 (D): H 8.724 8.724 8.498 0.226 RESID 80 (E): N 115.392 115.392 119.496 -4.104 RESID 80 (E): C 175.390 175.390 176.337 -0.947 RESID 80 (E): CA 56.149 56.149 58.083 -1.934 RESID 80 (E): CB 27.750 27.750 29.635 -1.885 RESID 80 (E): H 9.132 9.132 8.212 0.920 RESID 81 (C): N 125.617 125.617 119.576 6.041 RESID 81 (C): C 175.696 175.696 173.622 2.074 RESID 81 (C): CA 55.858 55.858 56.367 -0.509 RESID 81 (C): CB 29.724 29.724 28.312 1.412 RESID 81 (C): H 7.138 7.138 7.912 -0.774 RESID 82 (P): C 180.699 180.699 177.509 3.190 RESID 82 (P): CA 64.034 64.034 64.763 -0.729 RESID 83 (H): N 125.288 125.288 116.944 8.344 RESID 83 (H): C 179.864 179.864 178.113 1.751 RESID 83 (H): CA 58.718 58.718 60.083 -1.365 RESID 83 (H): CB 28.738 28.738 29.523 -0.785 RESID 83 (H): H 8.800 8.800 8.286 0.514 RESID 84 (S): N 129.791 129.791 114.793 14.998 RESID 84 (S): C 175.786 175.786 176.478 -0.692 RESID 84 (S): CA 63.396 63.396 61.475 1.921 RESID 84 (S): CB 64.599 64.599 62.697 1.902 RESID 84 (S): H 11.465 11.465 7.952 3.513 RESID 85 (Q): N 117.882 117.882 118.977 -1.095 RESID 85 (Q): C 178.630 178.630 178.507 0.123 RESID 85 (Q): CA 57.662 57.662 58.094 -0.432 RESID 85 (Q): CB 26.440 26.440 27.833 -1.393 RESID 85 (Q): H 8.163 8.163 8.287 -0.124 RESID 86 (A): N 121.776 121.776 122.945 -1.169 RESID 86 (A): C 180.910 180.910 179.988 0.922 RESID 86 (A): CA 54.254 54.254 54.848 -0.594 RESID 86 (A): CB 17.555 17.555 18.072 -0.517 RESID 86 (A): H 7.795 7.795 8.358 -0.563 RESID 87 (L): N 118.785 118.785 121.783 -2.998 RESID 87 (L): C 176.496 176.496 178.224 -1.728 RESID 87 (L): CA 56.577 56.577 57.328 -0.750 RESID 87 (L): CB 40.946 40.946 41.577 -0.631 RESID 87 (L): H 7.916 7.916 7.712 0.204 RESID 88 (K): N 120.545 120.545 117.302 3.243 RESID 88 (K): C 177.116 177.116 178.524 -1.408 RESID 88 (K): CA 58.522 58.522 59.178 -0.656 RESID 88 (K): CB 30.562 30.562 32.182 -1.620 RESID 88 (K): H 7.909 7.909 8.335 -0.426 RESID 89 (K): N 114.600 114.600 118.718 -4.118 RESID 89 (K): C 179.007 179.007 179.134 -0.127 RESID 89 (K): CA 58.812 58.812 59.309 -0.497 RESID 89 (K): CB 31.635 31.635 32.501 -0.866 RESID 89 (K): H 6.932 6.932 7.740 -0.808 RESID 90 (V): N 110.508 110.508 117.939 -7.431 RESID 90 (V): C 178.423 178.423 177.485 0.938 RESID 90 (V): CA 63.912 63.912 65.113 -1.201 RESID 90 (V): CB 30.586 30.586 31.044 -0.458 RESID 90 (V): H 6.766 6.766 7.638 -0.872 RESID 91 (F): N 123.851 123.851 121.710 2.141 RESID 91 (F): C 177.911 177.911 175.974 1.937 RESID 91 (F): CA 61.331 61.331 61.795 -0.464 RESID 91 (F): CB 41.010 41.010 38.986 2.024 RESID 91 (F): H 8.693 8.693 8.411 0.282 RESID 92 (A): N 118.354 118.354 119.064 -0.710 RESID 92 (A): C 180.148 180.148 178.430 1.718 RESID 92 (A): CA 53.768 53.768 54.268 -0.500 RESID 92 (A): CB 17.661 17.661 18.429 -0.768 RESID 92 (A): H 8.706 8.706 7.738 0.968 RESID 93 (E): N 112.053 112.053 117.987 -5.934 RESID 93 (E): C 175.951 175.951 177.701 -1.750 RESID 93 (E): CA 55.445 55.445 57.149 -1.704 RESID 93 (E): CB 29.629 29.629 30.657 -1.028 RESID 93 (E): H 7.114 7.114 7.828 -0.714 RESID 94 (N): N 120.186 120.186 120.899 -0.713 RESID 94 (N): C 174.422 174.422 175.571 -1.149 RESID 94 (N): CA 53.611 53.611 53.858 -0.247 RESID 94 (N): CB 38.023 38.023 37.374 0.649 RESID 94 (N): H 7.249 7.249 8.618 -1.369 RESID 95 (K): N 127.094 127.094 121.155 5.939 RESID 95 (K): C 179.401 179.401 177.983 1.418 RESID 95 (K): CA 58.814 58.814 60.229 -1.415 RESID 95 (K): CB 31.138 31.138 32.111 -0.973 RESID 95 (K): H 8.649 8.649 8.563 0.086 RESID 96 (E): N 119.095 119.095 118.887 0.208 RESID 96 (E): C 179.955 179.955 179.089 0.866 RESID 96 (E): CA 59.426 59.426 59.351 0.075 RESID 96 (E): CB 28.366 28.366 29.133 -0.766 RESID 96 (E): H 7.960 7.960 8.203 -0.243 RESID 97 (I): N 122.469 122.469 119.532 2.937 RESID 97 (I): C 177.489 177.489 178.341 -0.852 RESID 97 (I): CA 65.266 65.266 65.396 -0.130 RESID 97 (I): CB 36.729 36.729 37.733 -1.004 RESID 97 (I): H 8.465 8.465 8.018 0.447 RESID 98 (Q): N 115.266 115.266 118.344 -3.078 RESID 98 (Q): C 178.476 178.476 178.091 0.385 RESID 98 (Q): CA 58.038 58.038 59.114 -1.075 RESID 98 (Q): CB 27.988 27.988 28.113 -0.125 RESID 98 (Q): H 8.023 8.023 7.532 0.491 RESID 99 (K): N 116.152 116.152 119.482 -3.330 RESID 99 (K): C 180.132 180.132 179.114 1.018 RESID 99 (K): CA 57.345 57.345 59.524 -2.179 RESID 99 (K): CB 31.020 31.020 32.359 -1.339 RESID 99 (K): H 7.548 7.548 8.089 -0.541 RESID 100 (L): N 122.371 122.371 117.890 4.481 RESID 100 (L): C 178.767 178.767 178.330 0.437 RESID 100 (L): CA 56.583 56.583 56.475 0.108 RESID 100 (L): CB 40.767 40.767 41.586 -0.819 RESID 100 (L): H 7.907 7.907 7.783 0.124 RESID 101 (A): N 119.317 119.317 120.829 -1.512 RESID 101 (A): C 177.824 177.824 179.567 -1.743 RESID 101 (A): CA 54.203 54.203 54.205 -0.002 RESID 101 (A): CB 16.828 16.828 19.206 -2.378 RESID 101 (A): H 8.470 8.470 8.153 0.317 RESID 102 (E): N 112.370 112.370 116.885 -4.515 RESID 102 (E): C 178.662 178.662 177.580 1.082 RESID 102 (E): CA 57.826 57.826 58.856 -1.030 RESID 102 (E): CB 29.052 29.052 30.347 -1.295 RESID 102 (E): H 7.014 7.014 8.455 -1.441 RESID 103 (Q): N 116.027 116.027 117.697 -1.670 RESID 103 (Q): C 173.459 173.459 175.490 -2.031 RESID 103 (Q): CA 55.610 55.610 56.841 -1.231 RESID 103 (Q): CB 27.844 27.844 28.726 -0.882 RESID 103 (Q): H 8.162 8.162 7.770 0.392 RESID 104 (F): N 116.764 116.764 117.892 -1.128 RESID 104 (F): C 177.709 177.709 174.466 3.243 RESID 104 (F): CA 56.810 56.810 56.739 0.072 RESID 104 (F): CB 39.974 39.974 42.369 -2.395 RESID 104 (F): H 7.647 7.647 7.295 0.352 RESID 105 (V): N 120.752 120.752 119.094 1.658 RESID 105 (V): C 174.511 174.511 174.737 -0.226 RESID 105 (V): CA 62.808 62.808 61.925 0.883 RESID 105 (V): CB 30.646 30.646 32.642 -1.996 RESID 105 (V): H 8.932 8.932 8.287 0.645 RESID 106 (L): N 128.637 128.637 124.861 3.776 RESID 106 (L): C 175.393 175.393 175.246 0.147 RESID 106 (L): CA 53.338 53.338 54.204 -0.866 RESID 106 (L): CB 43.767 43.767 44.752 -0.986 RESID 106 (L): H 8.450 8.450 8.067 0.383 RESID 107 (L): N 123.849 123.849 122.123 1.726 RESID 107 (L): C 174.424 174.424 175.060 -0.636 RESID 107 (L): CA 53.213 53.213 54.121 -0.908 RESID 107 (L): CB 46.228 46.228 46.077 0.151 RESID 107 (L): H 8.313 8.313 8.498 -0.185 RESID 108 (N): N 124.978 124.978 120.026 4.952 RESID 108 (N): C 172.081 172.081 173.804 -1.723 RESID 108 (N): CA 51.790 51.790 52.283 -0.493 RESID 108 (N): CB 41.416 41.416 40.437 0.979 RESID 108 (N): H 9.844 9.844 8.501 1.343 RESID 109 (L): N 121.862 121.862 124.762 -2.900 RESID 109 (L): C 175.859 175.859 175.867 -0.008 RESID 109 (L): CA 52.919 52.919 54.512 -1.593 RESID 109 (L): CB 46.467 46.467 43.694 2.773 RESID 109 (L): H 8.511 8.511 7.921 0.590 RESID 110 (V): N 111.424 111.424 120.498 -9.074 RESID 110 (V): C 175.323 175.323 174.777 0.546 RESID 110 (V): CA 58.659 58.659 60.849 -2.190 RESID 110 (V): CB 30.253 30.253 31.337 -1.085 RESID 110 (V): H 8.681 8.681 8.370 0.311 RESID 111 (Y): N 124.309 124.309 121.744 2.565 RESID 111 (Y): C 174.858 174.858 174.267 0.591 RESID 111 (Y): CA 57.160 57.160 56.775 0.385 RESID 111 (Y): CB 41.452 41.452 42.049 -0.597 RESID 111 (Y): H 7.200 7.200 7.372 -0.172 RESID 112 (E): N 125.982 125.982 125.026 0.956 RESID 112 (E): C 178.110 178.110 175.706 2.404 RESID 112 (E): CA 57.273 57.273 57.450 -0.177 RESID 112 (E): CB 28.812 28.812 29.053 -0.241 RESID 112 (E): H 7.321 7.321 7.865 -0.544 RESID 113 (T): N 117.894 117.894 116.180 1.714 RESID 113 (T): C 175.758 175.758 174.696 1.062 RESID 113 (T): CA 61.621 61.621 62.009 -0.388 RESID 113 (T): CB 70.448 70.448 69.430 1.018 RESID 113 (T): H 8.256 8.256 8.238 0.018 RESID 114 (T): N 107.131 107.131 119.194 -12.063 RESID 114 (T): C 174.674 174.674 173.986 0.688 RESID 114 (T): CA 60.840 60.840 60.548 0.292 RESID 114 (T): CB 68.228 68.228 68.512 -0.284 RESID 114 (T): H 8.435 8.435 7.907 0.528 RESID 115 (D): N 121.256 121.256 127.330 -6.074 RESID 115 (D): C 178.268 178.268 177.580 0.688 RESID 115 (D): CA 52.811 52.811 55.527 -2.716 RESID 115 (D): CB 40.720 40.720 42.121 -1.401 RESID 115 (D): H 7.846 7.846 7.891 -0.045 RESID 116 (K): N 128.564 128.564 124.258 4.306 RESID 116 (K): C 179.359 179.359 176.422 2.937 RESID 116 (K): CA 57.462 57.462 58.311 -0.849 RESID 116 (K): CB 30.250 30.250 31.863 -1.613 RESID 116 (K): H 8.800 8.800 8.733 0.067 RESID 117 (H): N 117.867 117.867 115.930 1.937 RESID 117 (H): C 176.206 176.206 175.894 0.312 RESID 117 (H): CA 57.529 57.529 57.492 0.037 RESID 117 (H): CB 27.280 27.280 30.274 -2.994 RESID 117 (H): H 8.702 8.702 7.887 0.815 RESID 118 (L): N 113.534 113.534 121.271 -7.737 RESID 118 (L): C 176.369 176.369 175.819 0.550 RESID 118 (L): CA 53.560 53.560 56.697 -3.137 RESID 118 (L): CB 40.759 40.759 43.176 -2.417 RESID 118 (L): H 7.306 7.306 8.106 -0.800 RESID 119 (S): N 111.737 111.737 111.219 0.518 RESID 119 (S): C 174.190 174.190 172.594 1.596 RESID 119 (S): CA 55.128 55.128 55.231 -0.103 RESID 119 (S): CB 61.634 61.634 64.347 -2.713 RESID 119 (S): H 7.252 7.252 7.398 -0.146 RESID 120 (P): C 178.288 178.288 176.961 1.327 RESID 120 (P): CA 64.797 64.797 64.394 0.403 RESID 120 (P): CB 31.183 31.183 31.915 -0.732 RESID 121 (D): N 117.572 117.572 116.359 1.213 RESID 121 (D): C 175.037 175.037 178.251 -3.214 RESID 121 (D): CA 51.638 51.638 54.572 -2.934 RESID 121 (D): CB 39.655 39.655 40.462 -0.807 RESID 121 (D): H 8.883 8.883 8.380 0.503 RESID 122 (G): N 106.669 106.669 107.939 -1.270 RESID 122 (G): C 173.695 173.695 174.608 -0.913 RESID 122 (G): CA 43.375 43.375 45.047 -1.672 RESID 122 (G): H 6.948 6.948 8.200 -1.252 RESID 123 (Q): N 118.297 118.297 118.101 0.196 RESID 123 (Q): C 174.512 174.512 176.636 -2.124 RESID 123 (Q): CA 54.168 54.168 56.651 -2.482 RESID 123 (Q): CB 26.442 26.442 28.958 -2.516 RESID 123 (Q): H 8.203 8.203 7.891 0.312 RESID 124 (Y): N 117.012 117.012 119.440 -2.428 RESID 124 (Y): C 173.676 173.676 176.389 -2.713 RESID 124 (Y): CA 54.260 54.260 58.896 -4.636 RESID 124 (Y): CB 38.154 38.154 38.798 -0.644 RESID 124 (Y): H 5.919 5.919 7.579 -1.660 RESID 125 (V): N 109.046 109.046 117.844 -8.798 RESID 125 (V): C 173.584 173.584 174.141 -0.557 RESID 125 (V): CA 57.497 57.497 63.227 -5.730 RESID 125 (V): CB 34.383 34.383 29.640 4.743 RESID 125 (V): H 8.276 8.276 7.248 1.028 RESID 126 (P): C 176.439 176.439 175.694 0.745 RESID 126 (P): CA 61.711 61.711 63.304 -1.593 RESID 126 (P): CB 33.249 33.249 29.863 3.386 RESID 127 (R): N 121.468 121.468 125.088 -3.620 RESID 127 (R): C 175.561 175.561 174.840 0.721 RESID 127 (R): CA 55.356 55.356 53.951 1.405 RESID 127 (R): CB 31.219 31.219 30.359 0.860 RESID 127 (R): H 8.685 8.685 8.160 0.525 RESID 128 (I): N 127.776 127.776 124.404 3.372 RESID 128 (I): C 173.726 173.726 175.602 -1.876 RESID 128 (I): CA 60.669 60.669 61.118 -0.449 RESID 128 (I): CB 37.976 37.976 36.530 1.446 RESID 128 (I): H 9.060 9.060 8.457 0.603 RESID 129 (M): N 122.209 122.209 125.763 -3.554 RESID 129 (M): C 174.465 174.465 174.771 -0.306 RESID 129 (M): CA 50.838 50.838 55.109 -4.271 RESID 129 (M): CB 33.661 33.661 34.664 -1.003 RESID 129 (M): H 8.513 8.513 7.977 0.536 RESID 130 (F): N 117.585 117.585 117.441 0.144 RESID 130 (F): C 175.112 175.112 175.248 -0.136 RESID 130 (F): CA 55.976 55.976 56.035 -0.059 RESID 130 (F): CB 41.078 41.078 43.233 -2.155 RESID 130 (F): H 8.538 8.538 8.400 0.138 RESID 131 (V): N 122.666 122.666 119.276 3.390 RESID 131 (V): C 174.612 174.612 175.473 -0.861 RESID 131 (V): CA 60.865 60.865 60.828 0.037 RESID 131 (V): CB 34.108 34.108 34.464 -0.356 RESID 131 (V): H 9.863 9.863 9.102 0.761 RESID 132 (D): N 127.691 127.691 128.256 -0.565 RESID 132 (D): C 175.227 175.227 176.419 -1.192 RESID 132 (D): CA 52.633 52.633 54.622 -1.989 RESID 132 (D): CB 44.823 44.823 40.353 4.470 RESID 132 (D): H 8.397 8.397 8.588 -0.191 RESID 133 (P): C 176.032 176.032 177.126 -1.094 RESID 133 (P): CA 64.753 64.753 65.179 -0.426 RESID 133 (P): CB 31.155 31.155 31.676 -0.521 RESID 134 (S): N 110.967 110.967 112.891 -1.924 RESID 134 (S): C 175.632 175.632 175.019 0.613 RESID 134 (S): CA 59.832 59.832 58.161 1.671 RESID 134 (S): CB 63.762 63.762 62.938 0.824 RESID 134 (S): H 8.161 8.161 8.195 -0.034 RESID 135 (L): N 118.152 118.152 120.355 -2.203 RESID 135 (L): C 176.198 176.198 175.355 0.843 RESID 135 (L): CA 56.074 56.074 55.909 0.165 RESID 135 (L): CB 35.932 35.932 40.135 -4.203 RESID 135 (L): H 9.193 9.193 8.289 0.904 RESID 136 (T): N 115.651 115.651 111.890 3.761 RESID 136 (T): C 174.057 174.057 174.917 -0.860 RESID 136 (T): CA 61.580 61.580 60.642 0.938 RESID 136 (T): CB 69.849 69.849 69.701 0.148 RESID 136 (T): H 6.989 6.989 7.542 -0.553 RESID 137 (V): N 128.649 128.649 128.162 0.487 RESID 137 (V): C 177.458 177.458 176.306 1.152 RESID 137 (V): CA 63.625 63.625 62.567 1.058 RESID 137 (V): CB 30.951 30.951 29.692 1.259 RESID 137 (V): H 8.994 8.994 8.981 0.013 RESID 138 (R): N 128.197 128.197 127.404 0.793 RESID 138 (R): C 177.685 177.685 176.311 1.374 RESID 138 (R): CA 50.447 50.447 55.859 -5.412 RESID 138 (R): CB 24.188 24.188 28.594 -4.406 RESID 138 (R): H 9.367 9.367 8.578 0.789 RESID 139 (A): N 130.271 130.271 126.528 3.743 RESID 139 (A): C 177.749 177.749 177.638 0.111 RESID 139 (A): CA 53.022 53.022 54.384 -1.362 RESID 139 (A): CB 17.265 17.265 19.011 -1.746 RESID 139 (A): H 8.318 8.318 8.241 0.077 RESID 140 (D): N 113.430 113.430 117.073 -3.643 RESID 140 (D): C 175.448 175.448 175.809 -0.361 RESID 140 (D): CA 53.735 53.735 54.443 -0.708 RESID 140 (D): CB 38.561 38.561 40.002 -1.441 RESID 140 (D): H 9.629 9.629 8.368 1.261 RESID 141 (I): N 122.759 122.759 120.726 2.033 RESID 141 (I): C 175.076 175.076 175.221 -0.145 RESID 141 (I): CA 62.021 62.021 61.537 0.484 RESID 141 (I): CB 35.194 35.194 37.847 -2.653 RESID 141 (I): H 7.527 7.527 7.456 0.071 RESID 142 (T): N 117.199 117.199 123.797 -6.598 RESID 142 (T): C 176.229 176.229 173.993 2.236 RESID 142 (T): CA 58.802 58.802 60.530 -1.728 RESID 142 (T): CB 71.240 71.240 71.249 -0.009 RESID 142 (T): H 7.794 7.794 7.909 -0.115 RESID 143 (G): N 109.586 109.586 107.377 2.209 RESID 143 (G): C 174.709 174.709 175.008 -0.299 RESID 143 (G): CA 43.792 43.792 44.406 -0.614 RESID 143 (G): H 8.879 8.879 8.250 0.629 RESID 144 (R): N 116.047 116.047 120.746 -4.699 RESID 144 (R): C 176.906 176.906 177.882 -0.976 RESID 144 (R): CA 55.626 55.626 57.950 -2.325 RESID 144 (R): CB 29.907 29.907 30.492 -0.585 RESID 144 (R): H 8.132 8.132 8.534 -0.402 RESID 145 (Y): N 122.752 122.752 120.649 2.103 RESID 145 (Y): C 177.027 177.027 175.940 1.087 RESID 145 (Y): CA 56.834 56.834 56.207 0.627 RESID 145 (Y): CB 36.495 36.495 36.919 -0.423 RESID 145 (Y): H 8.827 8.827 8.244 0.583 RESID 146 (S): N 119.780 119.780 118.903 0.877 RESID 146 (S): C 175.287 175.287 175.064 0.223 RESID 146 (S): CA 60.280 60.280 60.274 0.006 RESID 146 (S): CB 62.075 62.075 63.288 -1.213 RESID 146 (S): H 8.598 8.598 8.549 0.049 RESID 147 (N): N 115.945 115.945 117.429 -1.484 RESID 147 (N): C 173.978 173.978 175.564 -1.586 RESID 147 (N): CA 52.888 52.888 53.895 -1.007 RESID 147 (N): CB 36.874 36.874 38.794 -1.920 RESID 147 (N): H 8.356 8.356 8.153 0.203 RESID 148 (R): N 121.457 121.457 120.778 0.679 RESID 148 (R): C 176.648 176.648 177.617 -0.969 RESID 148 (R): CA 54.805 54.805 58.336 -3.531 RESID 148 (R): CB 29.903 29.903 31.244 -1.341 RESID 148 (R): H 6.738 6.738 8.193 -1.455 RESID 149 (L): N 125.677 125.677 121.118 4.559 RESID 149 (L): C 176.112 176.112 175.599 0.513 RESID 149 (L): CA 57.150 57.150 55.507 1.643 RESID 149 (L): CB 42.097 42.097 41.190 0.907 RESID 149 (L): H 9.922 9.922 7.966 1.956 RESID 150 (Y): N 115.012 115.012 119.089 -4.077 RESID 150 (Y): C 174.825 174.825 175.161 -0.336 RESID 150 (Y): CA 55.560 55.560 58.802 -3.242 RESID 150 (Y): CB 37.965 37.965 39.441 -1.476 RESID 150 (Y): H 8.258 8.258 7.252 1.006 RESID 151 (A): N 121.080 121.080 123.176 -2.096 RESID 151 (A): C 177.864 177.864 176.045 1.819 RESID 151 (A): CA 51.129 51.129 50.251 0.878 RESID 151 (A): CB 20.351 20.351 17.605 2.746 RESID 151 (A): H 7.482 7.482 7.722 -0.240 RESID 152 (Y): N 115.067 115.067 122.991 -7.924 RESID 152 (Y): C 174.050 174.050 175.853 -1.803 RESID 152 (Y): CA 57.671 57.671 58.951 -1.280 RESID 152 (Y): CB 41.937 41.937 36.184 5.753 RESID 152 (Y): H 6.857 6.857 8.295 -1.438 RESID 153 (E): N 122.450 122.450 123.597 -1.147 RESID 153 (E): C 176.201 176.201 176.269 -0.068 RESID 153 (E): CA 53.729 53.729 54.577 -0.848 RESID 153 (E): CB 28.636 28.636 29.758 -1.122 RESID 153 (E): H 9.536 9.536 8.286 1.250 RESID 154 (P): C 176.899 176.899 175.843 1.056 RESID 154 (P): CA 65.756 65.756 64.699 1.057 RESID 154 (P): CB 30.755 30.755 31.773 -1.018 RESID 155 (A): N 114.498 114.498 116.209 -1.711 RESID 155 (A): C 178.871 178.871 177.526 1.345 RESID 155 (A): CA 52.672 52.672 51.221 1.451 RESID 155 (A): CB 17.901 17.901 19.229 -1.328 RESID 155 (A): H 7.732 7.732 7.772 -0.040 RESID 156 (D): N 117.305 117.305 120.116 -2.811 RESID 156 (D): C 177.113 177.113 177.376 -0.263 RESID 156 (D): CA 54.375 54.375 55.579 -1.204 RESID 156 (D): CB 41.607 41.607 41.142 0.464 RESID 156 (D): H 8.502 8.502 8.238 0.264 RESID 157 (T): N 111.209 111.209 113.165 -1.956 RESID 157 (T): C 176.398 176.398 176.201 0.197 RESID 157 (T): CA 66.146 66.146 65.653 0.493 RESID 157 (T): CB 67.291 67.291 67.975 -0.684 RESID 157 (T): H 7.417 7.417 8.230 -0.813 RESID 158 (A): N 123.521 123.521 124.637 -1.116 RESID 158 (A): C 180.369 180.369 179.190 1.179 RESID 158 (A): CA 55.003 55.003 55.247 -0.244 RESID 158 (A): CB 16.650 16.650 18.223 -1.573 RESID 158 (A): H 8.625 8.625 7.463 1.162 RESID 159 (L): N 121.062 121.062 119.737 1.325 RESID 159 (L): C 178.678 178.678 178.947 -0.269 RESID 159 (L): CA 56.880 56.880 57.298 -0.418 RESID 159 (L): CB 40.857 40.857 40.945 -0.088 RESID 159 (L): H 7.431 7.431 8.215 -0.784 RESID 160 (L): N 119.561 119.561 121.355 -1.794 RESID 160 (L): C 178.508 178.508 178.789 -0.281 RESID 160 (L): CA 57.947 57.947 58.397 -0.450 RESID 160 (L): CB 39.786 39.786 41.501 -1.715 RESID 160 (L): H 8.436 8.436 7.716 0.720 RESID 161 (L): N 119.747 119.747 118.882 0.865 RESID 161 (L): C 179.246 179.246 179.237 0.009 RESID 161 (L): CA 57.917 57.917 58.172 -0.256 RESID 161 (L): CB 41.010 41.010 40.192 0.818 RESID 161 (L): H 8.101 8.101 8.685 -0.584 RESID 162 (D): N 118.731 118.731 119.525 -0.794 RESID 162 (D): C 179.621 179.621 178.862 0.759 RESID 162 (D): CA 57.219 57.219 57.432 -0.213 RESID 162 (D): CB 39.870 39.870 40.709 -0.839 RESID 162 (D): H 7.865 7.865 8.319 -0.454 RESID 163 (N): N 121.966 121.966 118.179 3.787 RESID 163 (N): C 177.513 177.513 177.525 -0.012 RESID 163 (N): CA 54.064 54.064 56.172 -2.108 RESID 163 (N): CB 36.187 36.187 38.603 -2.416 RESID 163 (N): H 8.714 8.714 8.437 0.277 RESID 164 (M): N 122.224 122.224 119.484 2.740 RESID 164 (M): C 178.663 178.663 178.334 0.329 RESID 164 (M): CA 59.059 59.059 59.804 -0.745 RESID 164 (M): CB 33.742 33.742 32.646 1.096 RESID 164 (M): H 8.694 8.694 8.080 0.614 RESID 165 (K): N 116.977 116.977 118.054 -1.077 RESID 165 (K): C 180.385 180.385 178.825 1.560 RESID 165 (K): CA 60.025 60.025 59.573 0.452 RESID 165 (K): CB 30.867 30.867 32.071 -1.204 RESID 165 (K): H 7.753 7.753 8.582 -0.829 RESID 166 (K): N 120.316 120.316 118.510 1.806 RESID 166 (K): C 179.593 179.593 178.855 0.738 RESID 166 (K): CA 59.679 59.679 58.717 0.962 RESID 166 (K): CB 31.918 31.918 32.301 -0.383 RESID 166 (K): H 7.918 7.918 8.082 -0.164 RESID 167 (A): N 122.128 122.128 123.159 -1.031 RESID 167 (A): C 177.994 177.994 178.804 -0.810 RESID 167 (A): CA 53.695 53.695 54.408 -0.713 RESID 167 (A): CB 17.347 17.347 18.434 -1.087 RESID 167 (A): H 7.795 7.795 8.044 -0.249 RESID 168 (L): N 113.535 113.535 112.393 1.142 RESID 168 (L): C 177.695 177.695 176.241 1.454 RESID 168 (L): CA 55.413 55.413 55.364 0.049 RESID 168 (L): CB 41.048 41.048 40.625 0.423 RESID 168 (L): H 7.004 7.004 7.485 -0.481 RESID 169 (K): N 122.848 122.848 120.419 2.429 RESID 169 (K): C 174.639 174.639 175.857 -1.218 RESID 169 (K): CA 54.990 54.990 55.229 -0.239 RESID 169 (K): CB 28.705 28.705 33.613 -4.908 RESID 169 (K): H 7.184 7.184 7.283 -0.099 RESID 170 (L): N 120.223 120.223 123.548 -3.325 RESID 170 (L): C 178.839 178.839 177.529 1.310 RESID 170 (L): CA 54.406 54.406 55.220 -0.814 RESID 170 (L): CB 39.889 39.889 42.692 -2.803 RESID 170 (L): H 7.300 7.300 8.462 -1.162 RESID 171 (L): N 119.810 119.810 114.726 5.084 RESID 171 (L): C 178.609 178.609 176.745 1.864 RESID 171 (L): CA 55.289 55.289 54.736 0.553 RESID 171 (L): CB 40.676 40.676 42.944 -2.268 RESID 171 (L): H 8.608 8.608 8.172 0.436 RESID 172 (K): N 120.729 120.729 120.435 0.294 RESID 172 (K): C 176.728 176.728 175.410 1.318 RESID 172 (K): CA 55.451 55.451 56.348 -0.897 RESID 172 (K): CB 31.752 31.752 34.633 -2.881 RESID 172 (K): H 8.450 8.450 7.569 0.881 RESID 173 (T): N 116.281 116.281 112.256 4.025 RESID 173 (T): C 174.592 174.592 175.679 -1.087 RESID 173 (T): CA 61.468 61.468 62.150 -0.682 RESID 173 (T): CB 69.237 69.237 69.622 -0.385 RESID 173 (T): H 8.086 8.086 8.231 -0.145 RESID 174 (E): N 123.493 123.493 120.794 2.699 RESID 174 (E): C 175.505 175.505 176.260 -0.755 RESID 174 (E): CA 55.752 55.752 57.166 -1.414 RESID 174 (E): CB 29.506 29.506 30.200 -0.694 RESID 174 (E): H 8.277 8.277 8.731 -0.454 N HA C CA CB H RESID 42 (Q): 1.452 ----- 2.706 1.547 0.904 0.692 RESID 43 (T): -3.072 ----- -1.162 -3.971 0.819 -0.259 RESID 44 (L): -10.361 ----- 0.658 -1.212 1.114 -1.320 RESID 45 (S): 0.565 ----- 0.771 -0.197 1.599 0.897 RESID 46 (R): -7.258 ----- 0.106 -0.029 -1.861 -0.230 RESID 47 (G): -2.165 ----- 0.884 0.419 ----- 0.259 RESID 48 (W): -5.191 ----- -1.224 0.277 -1.106 -0.903 RESID 49 (G): -4.301 ----- 2.385 4.210 ----- -0.662 RESID 50 (D): 10.482 ----- -0.287 0.773 -1.570 1.840 RESID 51 (Q): -0.094 ----- -0.321 -0.462 -3.304 0.238 RESID 52 (L): 2.958 ----- 0.037 -3.099 -0.974 -0.701 RESID 53 (I): 3.921 ----- 1.625 -0.093 -5.261 0.407 RESID 54 (W): 5.400 ----- 0.367 -0.702 1.566 0.768 RESID 55 (T): -0.538 ----- -0.811 -0.228 0.062 0.742 RESID 56 (Q): 2.333 ----- 0.483 3.759 -3.009 0.871 RESID 57 (T): -13.041 ----- 0.170 -5.200 3.174 -1.461 RESID 58 (Y): -2.598 ----- -0.358 -3.511 -0.584 0.614 RESID 59 (E): -1.143 ----- 0.135 -0.087 -2.048 1.078 RESID 60 (E): 1.613 ----- -0.736 -1.579 0.007 -1.416 RESID 61 (A): 2.073 ----- -0.150 -0.152 -0.131 0.171 RESID 62 (L): -1.148 ----- -0.413 -0.660 -0.812 0.558 RESID 63 (Y): -0.889 ----- 1.656 -1.268 -0.594 -1.807 RESID 64 (K): 1.847 ----- 1.083 -0.011 -0.522 0.691 RESID 65 (S): 4.135 ----- -0.084 -1.026 0.121 0.772 RESID 66 (K): -4.813 ----- 0.984 0.150 -0.765 -0.429 RESID 67 (T): -2.043 ----- 0.393 -0.800 0.160 -0.155 RESID 68 (S): -0.979 ----- 0.542 1.250 0.822 0.171 RESID 69 (N): 4.367 ----- -0.315 -0.789 0.137 0.440 RESID 70 (K): -0.285 ----- -0.576 -0.304 -1.107 0.150 RESID 71 (P): ----- ----- -3.796 -1.564 -1.253 ----- RESID 72 (L): -2.372 ----- -0.295 -1.499 -0.760 -0.129 RESID 73 (M): 3.985 ----- -2.126 0.826 0.586 0.106 RESID 74 (I): 5.219 ----- 0.951 -0.930 0.163 -0.274 RESID 75 (I): -0.542 ----- 0.194 -0.812 1.926 -0.203 RESID 76 (H): -0.791 ----- 1.123 -0.120 -0.668 0.822 RESID 77 (H): -0.317 ----- -1.488 0.080 1.384 1.594 RESID 78 (L): -0.831 ----- 2.862 -0.274 0.784 -0.799 RESID 79 (D): 7.066 ----- 1.410 2.900 -1.806 0.226 RESID 80 (E): -4.104 ----- -0.947 -1.934 -1.885 0.920 RESID 81 (C): 6.041 ----- 2.074 -0.509 1.412 -0.774 RESID 82 (P): ----- ----- 3.190 -0.729 ----- ----- RESID 83 (H): 8.344 ----- 1.751 -1.365 -0.785 0.514 RESID 84 (S): 14.998 ----- -0.692 1.921 1.902 3.513 RESID 85 (Q): -1.095 ----- 0.123 -0.432 -1.393 -0.124 RESID 86 (A): -1.169 ----- 0.922 -0.594 -0.517 -0.563 RESID 87 (L): -2.998 ----- -1.728 -0.750 -0.631 0.204 RESID 88 (K): 3.243 ----- -1.408 -0.656 -1.620 -0.426 RESID 89 (K): -4.118 ----- -0.127 -0.497 -0.866 -0.808 RESID 90 (V): -7.431 ----- 0.938 -1.201 -0.458 -0.872 RESID 91 (F): 2.141 ----- 1.937 -0.464 2.024 0.282 RESID 92 (A): -0.710 ----- 1.718 -0.500 -0.768 0.968 RESID 93 (E): -5.934 ----- -1.750 -1.704 -1.028 -0.714 RESID 94 (N): -0.713 ----- -1.149 -0.247 0.649 -1.369 RESID 95 (K): 5.939 ----- 1.418 -1.415 -0.973 0.086 RESID 96 (E): 0.208 ----- 0.866 0.075 -0.766 -0.243 RESID 97 (I): 2.937 ----- -0.852 -0.130 -1.004 0.447 RESID 98 (Q): -3.078 ----- 0.385 -1.075 -0.125 0.491 RESID 99 (K): -3.330 ----- 1.018 -2.179 -1.339 -0.541 RESID 100 (L): 4.481 ----- 0.437 0.108 -0.819 0.124 RESID 101 (A): -1.512 ----- -1.743 -0.002 -2.378 0.317 RESID 102 (E): -4.515 ----- 1.082 -1.030 -1.295 -1.441 RESID 103 (Q): -1.670 ----- -2.031 -1.231 -0.882 0.392 RESID 104 (F): -1.128 ----- 3.243 0.072 -2.395 0.352 RESID 105 (V): 1.658 ----- -0.226 0.883 -1.996 0.645 RESID 106 (L): 3.776 ----- 0.147 -0.866 -0.986 0.383 RESID 107 (L): 1.726 ----- -0.636 -0.908 0.151 -0.185 RESID 108 (N): 4.952 ----- -1.723 -0.493 0.979 1.343 RESID 109 (L): -2.900 ----- -0.008 -1.593 2.773 0.590 RESID 110 (V): -9.074 ----- 0.546 -2.190 -1.085 0.311 RESID 111 (Y): 2.565 ----- 0.591 0.385 -0.597 -0.172 RESID 112 (E): 0.956 ----- 2.404 -0.177 -0.241 -0.544 RESID 113 (T): 1.714 ----- 1.062 -0.388 1.018 0.018 RESID 114 (T): -12.063 ----- 0.688 0.292 -0.284 0.528 RESID 115 (D): -6.074 ----- 0.688 -2.716 -1.401 -0.045 RESID 116 (K): 4.306 ----- 2.937 -0.849 -1.613 0.067 RESID 117 (H): 1.937 ----- 0.312 0.037 -2.994 0.815 RESID 118 (L): -7.737 ----- 0.550 -3.137 -2.417 -0.800 RESID 119 (S): 0.518 ----- 1.596 -0.103 -2.713 -0.146 RESID 120 (P): ----- ----- 1.327 0.403 -0.732 ----- RESID 121 (D): 1.213 ----- -3.214 -2.934 -0.807 0.503 RESID 122 (G): -1.270 ----- -0.913 -1.672 ----- -1.252 RESID 123 (Q): 0.196 ----- -2.124 -2.482 -2.516 0.312 RESID 124 (Y): -2.428 ----- -2.713 -4.636 -0.644 -1.660 RESID 125 (V): -8.798 ----- -0.557 -5.730 4.743 1.028 RESID 126 (P): ----- ----- 0.745 -1.593 3.386 ----- RESID 127 (R): -3.620 ----- 0.721 1.405 0.860 0.525 RESID 128 (I): 3.372 ----- -1.876 -0.449 1.446 0.603 RESID 129 (M): -3.554 ----- -0.306 -4.271 -1.003 0.536 RESID 130 (F): 0.144 ----- -0.136 -0.059 -2.155 0.138 RESID 131 (V): 3.390 ----- -0.861 0.037 -0.356 0.761 RESID 132 (D): -0.565 ----- -1.192 -1.989 4.470 -0.191 RESID 133 (P): ----- ----- -1.094 -0.426 -0.521 ----- RESID 134 (S): -1.924 ----- 0.613 1.671 0.824 -0.034 RESID 135 (L): -2.203 ----- 0.843 0.165 -4.203 0.904 RESID 136 (T): 3.761 ----- -0.860 0.938 0.148 -0.553 RESID 137 (V): 0.487 ----- 1.152 1.058 1.259 0.013 RESID 138 (R): 0.793 ----- 1.374 -5.412 -4.406 0.789 RESID 139 (A): 3.743 ----- 0.111 -1.362 -1.746 0.077 RESID 140 (D): -3.643 ----- -0.361 -0.708 -1.441 1.261 RESID 141 (I): 2.033 ----- -0.145 0.484 -2.653 0.071 RESID 142 (T): -6.598 ----- 2.236 -1.728 -0.009 -0.115 RESID 143 (G): 2.209 ----- -0.299 -0.614 ----- 0.629 RESID 144 (R): -4.699 ----- -0.976 -2.325 -0.585 -0.402 RESID 145 (Y): 2.103 ----- 1.087 0.627 -0.423 0.583 RESID 146 (S): 0.877 ----- 0.223 0.006 -1.213 0.049 RESID 147 (N): -1.484 ----- -1.586 -1.007 -1.920 0.203 RESID 148 (R): 0.679 ----- -0.969 -3.531 -1.341 -1.455 RESID 149 (L): 4.559 ----- 0.513 1.643 0.907 1.956 RESID 150 (Y): -4.077 ----- -0.336 -3.242 -1.476 1.006 RESID 151 (A): -2.096 ----- 1.819 0.878 2.746 -0.240 RESID 152 (Y): -7.924 ----- -1.803 -1.280 5.753 -1.438 RESID 153 (E): -1.147 ----- -0.068 -0.848 -1.122 1.250 RESID 154 (P): ----- ----- 1.056 1.057 -1.018 ----- RESID 155 (A): -1.711 ----- 1.345 1.451 -1.328 -0.040 RESID 156 (D): -2.811 ----- -0.263 -1.204 0.464 0.264 RESID 157 (T): -1.956 ----- 0.197 0.493 -0.684 -0.813 RESID 158 (A): -1.116 ----- 1.179 -0.244 -1.573 1.162 RESID 159 (L): 1.325 ----- -0.269 -0.418 -0.088 -0.784 RESID 160 (L): -1.794 ----- -0.281 -0.450 -1.715 0.720 RESID 161 (L): 0.865 ----- 0.009 -0.256 0.818 -0.584 RESID 162 (D): -0.794 ----- 0.759 -0.213 -0.839 -0.454 RESID 163 (N): 3.787 ----- -0.012 -2.108 -2.416 0.277 RESID 164 (M): 2.740 ----- 0.329 -0.745 1.096 0.614 RESID 165 (K): -1.077 ----- 1.560 0.452 -1.204 -0.829 RESID 166 (K): 1.806 ----- 0.738 0.962 -0.383 -0.164 RESID 167 (A): -1.031 ----- -0.810 -0.713 -1.087 -0.249 RESID 168 (L): 1.142 ----- 1.454 0.049 0.423 -0.481 RESID 169 (K): 2.429 ----- -1.218 -0.239 -4.908 -0.099 RESID 170 (L): -3.325 ----- 1.310 -0.814 -2.803 -1.162 RESID 171 (L): 5.084 ----- 1.864 0.553 -2.268 0.436 RESID 172 (K): 0.294 ----- 1.318 -0.897 -2.881 0.881 RESID 173 (T): 4.025 ----- -1.087 -0.682 -0.385 -0.145 RESID 174 (E): 2.699 ----- -0.755 -1.414 -0.694 -0.454 DATA CS_STAT_INFO N RMS: 4.203 ppm Count: 127 Average Difference: 0.253 +/- 4.212 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.292 ppm Count: 134 Average Difference: -0.184 +/- 1.284 ppm DATA CS_STAT_INFO CA RMS: 1.671 ppm Count: 134 Average Difference: 0.658 +/- 1.542 ppm DATA CS_STAT_INFO CB RMS: 1.804 ppm Count: 129 Average Difference: 0.534 +/- 1.730 ppm DATA CS_STAT_INFO HN RMS: 0.808 ppm Count: 127 Average Difference: -0.086 +/- 0.806 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 41 (P): C 177.082 177.082 176.352 0.730 RESID 41 (P): CA 62.552 62.552 63.740 -1.188 RESID 41 (P): CB 31.250 31.250 31.839 -0.589 RESID 42 (Q): N 120.179 120.179 118.379 1.800 RESID 42 (Q): C 177.981 177.981 175.196 2.785 RESID 42 (Q): CA 56.032 56.032 54.588 1.444 RESID 42 (Q): CB 30.915 30.915 30.094 0.821 RESID 42 (Q): H 8.364 8.364 7.654 0.710 RESID 43 (T): N 114.869 114.869 117.477 -2.608 RESID 43 (T): C 175.020 175.020 176.451 -1.431 RESID 43 (T): CA 59.007 59.007 62.397 -3.390 RESID 43 (T): CB 70.140 70.140 69.280 0.860 RESID 43 (T): H 8.350 8.350 8.536 -0.185 RESID 44 (L): N 118.668 118.668 128.458 -9.790 RESID 44 (L): C 178.673 178.673 177.985 0.688 RESID 44 (L): CA 56.229 56.229 57.480 -1.251 RESID 44 (L): CB 41.446 41.446 40.427 1.019 RESID 44 (L): H 7.370 7.370 8.573 -1.203 RESID 45 (S): N 112.616 112.616 112.728 -0.112 RESID 45 (S): C 174.912 174.912 175.372 -0.460 RESID 45 (S): CA 58.310 58.310 59.490 -1.180 RESID 45 (S): CB 64.467 64.467 62.818 1.649 RESID 45 (S): H 8.783 8.783 8.024 0.759 RESID 46 (R): N 109.560 109.560 115.573 -6.013 RESID 46 (R): C 174.775 174.775 175.509 -0.734 RESID 46 (R): CA 57.196 57.196 57.855 -0.659 RESID 46 (R): CB 26.615 26.615 29.090 -2.475 RESID 46 (R): H 7.608 7.608 7.890 -0.282 RESID 47 (G): N 102.730 102.730 104.344 -1.614 RESID 47 (G): C 175.372 175.372 174.151 1.221 RESID 47 (G): CA 44.588 44.588 44.505 0.083 RESID 47 (G): H 7.511 7.511 7.746 -0.235 RESID 48 (W): N 121.740 121.740 126.458 -4.718 RESID 48 (W): C 176.507 176.507 177.546 -1.039 RESID 48 (W): CA 59.620 59.620 59.627 -0.007 RESID 48 (W): CB 28.558 28.558 29.473 -0.915 RESID 48 (W): H 7.825 7.825 8.675 -0.850 RESID 49 (G): N 101.240 101.240 105.319 -4.079 RESID 49 (G): C 176.293 176.293 174.772 1.521 RESID 49 (G): CA 48.517 48.517 44.489 4.027 RESID 49 (G): H 7.528 7.528 8.234 -0.706 RESID 50 (D): N 130.670 130.670 121.050 9.620 RESID 50 (D): C 177.113 177.113 176.827 0.286 RESID 50 (D): CA 57.501 57.501 56.408 1.093 RESID 50 (D): CB 39.458 39.458 41.176 -1.718 RESID 50 (D): H 9.473 9.473 8.292 1.181 RESID 51 (Q): N 116.513 116.513 114.693 1.820 RESID 51 (Q): C 175.548 175.548 174.940 0.608 RESID 51 (Q): CA 55.057 55.057 54.627 0.430 RESID 51 (Q): CB 26.916 26.916 30.418 -3.502 RESID 51 (Q): H 8.765 8.765 8.141 0.624 RESID 52 (L): N 120.429 120.429 122.039 -1.610 RESID 52 (L): C 175.291 175.291 175.392 -0.101 RESID 52 (L): CA 52.872 52.872 55.651 -2.779 RESID 52 (L): CB 41.335 41.335 41.803 -0.468 RESID 52 (L): H 7.292 7.292 7.822 -0.530 RESID 53 (I): N 118.709 118.709 120.009 -1.300 RESID 53 (I): C 176.343 176.343 175.794 0.549 RESID 53 (I): CA 59.297 59.297 59.882 -0.585 RESID 53 (I): CB 35.455 35.455 39.575 -4.120 RESID 53 (I): H 8.273 8.273 7.643 0.630 RESID 54 (W): N 130.785 130.785 125.510 5.275 RESID 54 (W): C 176.626 176.626 176.013 0.613 RESID 54 (W): CA 56.104 56.104 56.119 -0.015 RESID 54 (W): CB 30.536 30.536 29.526 1.010 RESID 54 (W): H 9.483 9.483 8.421 1.062 RESID 55 (T): N 117.137 117.137 121.187 -4.050 RESID 55 (T): C 173.318 173.318 173.655 -0.337 RESID 55 (T): CA 61.975 61.975 62.988 -1.013 RESID 55 (T): CB 69.738 69.738 69.646 0.092 RESID 55 (T): H 8.818 8.818 8.440 0.378 RESID 56 (Q): N 124.248 124.248 123.723 0.525 RESID 56 (Q): C 175.566 175.566 175.351 0.215 RESID 56 (Q): CA 59.182 59.182 55.123 4.059 RESID 56 (Q): CB 28.699 28.699 31.470 -2.771 RESID 56 (Q): H 9.286 9.286 8.494 0.792 RESID 57 (T): N 102.859 102.859 120.026 -17.167 RESID 57 (T): C 174.797 174.797 174.469 0.328 RESID 57 (T): CA 57.913 57.913 62.598 -4.685 RESID 57 (T): CB 72.144 72.144 69.181 2.963 RESID 57 (T): H 7.191 7.191 8.628 -1.437 RESID 58 (Y): N 123.004 123.004 125.043 -2.039 RESID 58 (Y): C 176.917 176.917 177.389 -0.472 RESID 58 (Y): CA 58.838 58.838 62.404 -3.566 RESID 58 (Y): CB 37.955 37.955 38.561 -0.606 RESID 58 (Y): H 9.563 9.563 8.879 0.684 RESID 59 (E): N 116.310 116.310 117.309 -0.999 RESID 59 (E): C 179.450 179.450 179.411 0.039 RESID 59 (E): CA 59.779 59.779 59.953 -0.174 RESID 59 (E): CB 26.475 26.475 28.587 -2.112 RESID 59 (E): H 9.964 9.964 8.857 1.107 RESID 60 (E): N 121.906 121.906 120.166 1.740 RESID 60 (E): C 177.636 177.636 178.458 -0.822 RESID 60 (E): CA 57.738 57.738 59.291 -1.553 RESID 60 (E): CB 28.894 28.894 28.960 -0.066 RESID 60 (E): H 7.176 7.176 8.697 -1.521 RESID 61 (A): N 122.967 122.967 120.955 2.012 RESID 61 (A): C 179.565 179.565 179.733 -0.168 RESID 61 (A): CA 54.974 54.974 55.158 -0.184 RESID 61 (A): CB 18.007 18.007 17.999 0.008 RESID 61 (A): H 8.211 8.211 8.191 0.020 RESID 62 (L): N 117.697 117.697 119.048 -1.351 RESID 62 (L): C 178.879 178.879 179.298 -0.419 RESID 62 (L): CA 57.046 57.046 57.836 -0.790 RESID 62 (L): CB 40.927 40.927 41.601 -0.674 RESID 62 (L): H 8.423 8.423 7.444 0.979 RESID 63 (Y): N 118.808 118.808 119.515 -0.707 RESID 63 (Y): C 179.740 179.740 177.929 1.811 RESID 63 (Y): CA 61.096 61.096 62.874 -1.778 RESID 63 (Y): CB 37.014 37.014 38.047 -1.033 RESID 63 (Y): H 6.951 6.951 8.738 -1.787 RESID 64 (K): N 120.900 120.900 119.064 1.836 RESID 64 (K): C 179.820 179.820 179.555 0.265 RESID 64 (K): CA 58.815 58.815 58.486 0.329 RESID 64 (K): CB 31.538 31.538 31.713 -0.175 RESID 64 (K): H 8.789 8.789 8.105 0.684 RESID 65 (S): N 118.160 118.160 115.902 2.258 RESID 65 (S): C 176.913 176.913 175.991 0.922 RESID 65 (S): CA 61.094 61.094 61.922 -0.828 RESID 65 (S): CB 63.219 63.219 63.128 0.091 RESID 65 (S): H 8.547 8.547 7.817 0.730 RESID 66 (K): N 117.215 117.215 121.927 -4.712 RESID 66 (K): C 180.181 180.181 178.883 1.298 RESID 66 (K): CA 58.686 58.686 58.522 0.164 RESID 66 (K): CB 31.286 31.286 32.036 -0.750 RESID 66 (K): H 8.027 8.027 8.360 -0.333 RESID 67 (T): N 109.818 109.818 113.619 -3.801 RESID 67 (T): C 176.580 176.580 176.715 -0.135 RESID 67 (T): CA 64.458 64.458 65.516 -1.058 RESID 67 (T): CB 68.750 68.750 68.383 0.367 RESID 67 (T): H 7.855 7.855 8.121 -0.266 RESID 68 (S): N 115.227 115.227 115.971 -0.744 RESID 68 (S): C 174.922 174.922 174.507 0.415 RESID 68 (S): CA 58.781 58.781 59.009 -0.228 RESID 68 (S): CB 64.416 64.416 63.293 1.123 RESID 68 (S): H 7.970 7.970 7.821 0.149 RESID 69 (N): N 121.291 121.291 116.361 4.930 RESID 69 (N): C 173.476 173.476 174.106 -0.630 RESID 69 (N): CA 53.879 53.879 54.754 -0.875 RESID 69 (N): CB 37.874 37.874 37.724 0.150 RESID 69 (N): H 8.047 8.047 8.216 -0.169 RESID 70 (K): N 117.181 117.181 117.825 -0.644 RESID 70 (K): C 173.628 173.628 174.171 -0.543 RESID 70 (K): CA 52.978 52.978 53.440 -0.462 RESID 70 (K): CB 32.954 32.954 33.576 -0.622 RESID 70 (K): H 7.593 7.593 7.485 0.108 RESID 71 (P): C 172.506 172.506 176.285 -3.779 RESID 71 (P): CA 61.842 61.842 63.465 -1.623 RESID 71 (P): CB 31.036 31.036 32.252 -1.216 RESID 72 (L): N 122.686 122.686 126.078 -3.392 RESID 72 (L): C 174.764 174.764 175.353 -0.589 RESID 72 (L): CA 52.206 52.206 53.757 -1.551 RESID 72 (L): CB 43.927 43.927 44.745 -0.818 RESID 72 (L): H 8.907 8.907 8.981 -0.074 RESID 73 (M): N 128.570 128.570 124.472 4.098 RESID 73 (M): C 172.821 172.821 174.901 -2.080 RESID 73 (M): CA 54.285 54.285 53.472 0.813 RESID 73 (M): CB 34.353 34.353 33.872 0.481 RESID 73 (M): H 8.953 8.953 8.862 0.091 RESID 74 (I): N 123.777 123.777 118.528 5.249 RESID 74 (I): C 175.426 175.426 174.376 1.050 RESID 74 (I): CA 59.032 59.032 60.005 -0.973 RESID 74 (I): CB 39.420 39.420 39.220 0.200 RESID 74 (I): H 8.723 8.723 8.972 -0.249 RESID 75 (I): N 126.599 126.599 127.115 -0.516 RESID 75 (I): C 175.404 175.404 175.212 0.192 RESID 75 (I): CA 59.953 59.953 60.748 -0.795 RESID 75 (I): CB 38.907 38.907 37.052 1.855 RESID 75 (I): H 8.579 8.579 8.836 -0.257 RESID 76 (H): N 128.289 128.289 129.104 -0.815 RESID 76 (H): C 174.829 174.829 173.932 0.897 RESID 76 (H): CA 55.881 55.881 56.121 -0.240 RESID 76 (H): CB 28.547 28.547 29.367 -0.820 RESID 76 (H): H 9.162 9.162 8.175 0.987 RESID 77 (H): N 120.585 120.585 121.035 -0.450 RESID 77 (H): C 171.293 171.293 172.667 -1.374 RESID 77 (H): CA 54.323 54.323 54.183 0.140 RESID 77 (H): CB 33.828 33.828 32.494 1.334 RESID 77 (H): H 8.874 8.874 7.326 1.548 RESID 78 (L): N 114.371 114.371 114.318 0.053 RESID 78 (L): C 178.219 178.219 175.325 2.894 RESID 78 (L): CA 53.682 53.682 54.184 -0.502 RESID 78 (L): CB 45.615 45.615 44.993 0.622 RESID 78 (L): H 7.179 7.179 7.912 -0.733 RESID 79 (D): N 123.175 123.175 117.441 5.734 RESID 79 (D): C 178.234 178.234 176.783 1.451 RESID 79 (D): CA 57.048 57.048 54.413 2.635 RESID 79 (D): CB 40.117 40.117 41.792 -1.675 RESID 79 (D): H 8.724 8.724 8.500 0.224 RESID 80 (E): N 115.392 115.392 119.636 -4.244 RESID 80 (E): C 175.390 175.390 176.474 -1.084 RESID 80 (E): CA 56.149 56.149 58.200 -2.051 RESID 80 (E): CB 27.750 27.750 29.595 -1.845 RESID 80 (E): H 9.132 9.132 8.149 0.983 RESID 81 (C): N 125.617 125.617 120.188 5.429 RESID 81 (C): C 175.696 175.696 173.802 1.894 RESID 81 (C): CA 55.858 55.858 57.142 -1.284 RESID 81 (C): CB 29.724 29.724 28.178 1.546 RESID 81 (C): H 7.138 7.138 8.006 -0.868 RESID 82 (P): C 180.699 180.699 177.728 2.971 RESID 82 (P): CA 64.034 64.034 64.760 -0.726 RESID 83 (H): N 125.288 125.288 115.625 9.663 RESID 83 (H): C 179.864 179.864 177.641 2.223 RESID 83 (H): CA 58.718 58.718 60.367 -1.649 RESID 83 (H): CB 28.738 28.738 29.243 -0.505 RESID 83 (H): H 8.800 8.800 7.980 0.820 RESID 84 (S): N 129.791 129.791 114.325 15.466 RESID 84 (S): C 175.786 175.786 176.417 -0.631 RESID 84 (S): CA 63.396 63.396 61.430 1.966 RESID 84 (S): CB 64.599 64.599 62.615 1.984 RESID 84 (S): H 11.465 11.465 8.006 3.459 RESID 85 (Q): N 117.882 117.882 118.983 -1.101 RESID 85 (Q): C 178.630 178.630 178.317 0.313 RESID 85 (Q): CA 57.662 57.662 57.729 -0.067 RESID 85 (Q): CB 26.440 26.440 27.690 -1.250 RESID 85 (Q): H 8.163 8.163 7.766 0.397 RESID 86 (A): N 121.776 121.776 123.340 -1.564 RESID 86 (A): C 180.910 180.910 179.809 1.101 RESID 86 (A): CA 54.254 54.254 54.792 -0.538 RESID 86 (A): CB 17.555 17.555 18.107 -0.552 RESID 86 (A): H 7.795 7.795 8.343 -0.548 RESID 87 (L): N 118.785 118.785 121.399 -2.614 RESID 87 (L): C 176.496 176.496 178.234 -1.738 RESID 87 (L): CA 56.577 56.577 57.417 -0.840 RESID 87 (L): CB 40.946 40.946 41.751 -0.805 RESID 87 (L): H 7.916 7.916 8.059 -0.143 RESID 88 (K): N 120.545 120.545 116.823 3.722 RESID 88 (K): C 177.116 177.116 177.999 -0.883 RESID 88 (K): CA 58.522 58.522 58.788 -0.266 RESID 88 (K): CB 30.562 30.562 32.148 -1.586 RESID 88 (K): H 7.909 7.909 8.362 -0.453 RESID 89 (K): N 114.600 114.600 118.270 -3.670 RESID 89 (K): C 179.007 179.007 178.753 0.254 RESID 89 (K): CA 58.812 58.812 58.725 0.087 RESID 89 (K): CB 31.635 31.635 32.968 -1.333 RESID 89 (K): H 6.932 6.932 7.900 -0.968 RESID 90 (V): N 110.508 110.508 119.265 -8.757 RESID 90 (V): C 178.423 178.423 177.456 0.967 RESID 90 (V): CA 63.912 63.912 65.200 -1.288 RESID 90 (V): CB 30.586 30.586 30.506 0.080 RESID 90 (V): H 6.766 6.766 7.886 -1.120 RESID 91 (F): N 123.851 123.851 122.240 1.611 RESID 91 (F): C 177.911 177.911 175.814 2.097 RESID 91 (F): CA 61.331 61.331 61.627 -0.296 RESID 91 (F): CB 41.010 41.010 38.784 2.226 RESID 91 (F): H 8.693 8.693 8.263 0.430 RESID 92 (A): N 118.354 118.354 119.158 -0.804 RESID 92 (A): C 180.148 180.148 178.507 1.641 RESID 92 (A): CA 53.768 53.768 54.291 -0.523 RESID 92 (A): CB 17.661 17.661 18.436 -0.776 RESID 92 (A): H 8.706 8.706 8.044 0.662 RESID 93 (E): N 112.053 112.053 118.124 -6.071 RESID 93 (E): C 175.951 175.951 177.760 -1.809 RESID 93 (E): CA 55.445 55.445 57.314 -1.869 RESID 93 (E): CB 29.629 29.629 30.541 -0.912 RESID 93 (E): H 7.114 7.114 7.805 -0.691 RESID 94 (N): N 120.186 120.186 120.677 -0.491 RESID 94 (N): C 174.422 174.422 175.649 -1.227 RESID 94 (N): CA 53.611 53.611 53.888 -0.277 RESID 94 (N): CB 38.023 38.023 37.384 0.639 RESID 94 (N): H 7.249 7.249 8.601 -1.352 RESID 95 (K): N 127.094 127.094 121.233 5.861 RESID 95 (K): C 179.401 179.401 178.012 1.389 RESID 95 (K): CA 58.814 58.814 60.329 -1.515 RESID 95 (K): CB 31.138 31.138 32.120 -0.981 RESID 95 (K): H 8.649 8.649 8.582 0.067 RESID 96 (E): N 119.095 119.095 118.891 0.204 RESID 96 (E): C 179.955 179.955 179.104 0.851 RESID 96 (E): CA 59.426 59.426 59.351 0.075 RESID 96 (E): CB 28.366 28.366 29.082 -0.716 RESID 96 (E): H 7.960 7.960 8.275 -0.315 RESID 97 (I): N 122.469 122.469 119.308 3.161 RESID 97 (I): C 177.489 177.489 178.420 -0.931 RESID 97 (I): CA 65.266 65.266 65.079 0.188 RESID 97 (I): CB 36.729 36.729 37.741 -1.012 RESID 97 (I): H 8.465 8.465 7.932 0.533 RESID 98 (Q): N 115.266 115.266 118.144 -2.878 RESID 98 (Q): C 178.476 178.476 178.135 0.341 RESID 98 (Q): CA 58.038 58.038 59.005 -0.968 RESID 98 (Q): CB 27.988 27.988 28.238 -0.250 RESID 98 (Q): H 8.023 8.023 7.470 0.553 RESID 99 (K): N 116.152 116.152 119.267 -3.115 RESID 99 (K): C 180.132 180.132 178.778 1.354 RESID 99 (K): CA 57.345 57.345 59.421 -2.076 RESID 99 (K): CB 31.020 31.020 32.446 -1.426 RESID 99 (K): H 7.548 7.548 8.235 -0.687 RESID 100 (L): N 122.371 122.371 115.419 6.952 RESID 100 (L): C 178.767 178.767 177.289 1.478 RESID 100 (L): CA 56.583 56.583 54.873 1.710 RESID 100 (L): CB 40.767 40.767 41.315 -0.548 RESID 100 (L): H 7.907 7.907 7.646 0.261 RESID 101 (A): N 119.317 119.317 120.357 -1.040 RESID 101 (A): C 177.824 177.824 178.987 -1.163 RESID 101 (A): CA 54.203 54.203 53.386 0.817 RESID 101 (A): CB 16.828 16.828 19.837 -3.009 RESID 101 (A): H 8.470 8.470 8.036 0.434 RESID 102 (E): N 112.370 112.370 117.725 -5.355 RESID 102 (E): C 178.662 178.662 178.163 0.499 RESID 102 (E): CA 57.826 57.826 57.920 -0.094 RESID 102 (E): CB 29.052 29.052 30.149 -1.097 RESID 102 (E): H 7.014 7.014 8.324 -1.310 RESID 103 (Q): N 116.027 116.027 119.836 -3.809 RESID 103 (Q): C 173.459 173.459 174.828 -1.369 RESID 103 (Q): CA 55.610 55.610 56.248 -0.638 RESID 103 (Q): CB 27.844 27.844 27.699 0.145 RESID 103 (Q): H 8.162 8.162 7.848 0.314 RESID 104 (F): N 116.764 116.764 117.755 -0.991 RESID 104 (F): C 177.709 177.709 174.246 3.463 RESID 104 (F): CA 56.810 56.810 56.877 -0.067 RESID 104 (F): CB 39.974 39.974 41.941 -1.968 RESID 104 (F): H 7.647 7.647 7.286 0.361 RESID 105 (V): N 120.752 120.752 118.608 2.144 RESID 105 (V): C 174.511 174.511 174.724 -0.213 RESID 105 (V): CA 62.808 62.808 61.438 1.370 RESID 105 (V): CB 30.646 30.646 33.168 -2.522 RESID 105 (V): H 8.932 8.932 8.403 0.529 RESID 106 (L): N 128.637 128.637 122.452 6.185 RESID 106 (L): C 175.393 175.393 175.474 -0.081 RESID 106 (L): CA 53.338 53.338 53.926 -0.588 RESID 106 (L): CB 43.767 43.767 45.493 -1.726 RESID 106 (L): H 8.450 8.450 8.065 0.385 RESID 107 (L): N 123.849 123.849 120.265 3.584 RESID 107 (L): C 174.424 174.424 174.757 -0.333 RESID 107 (L): CA 53.213 53.213 54.283 -1.071 RESID 107 (L): CB 46.228 46.228 45.981 0.247 RESID 107 (L): H 8.313 8.313 8.664 -0.351 RESID 108 (N): N 124.978 124.978 121.872 3.106 RESID 108 (N): C 172.081 172.081 173.835 -1.754 RESID 108 (N): CA 51.790 51.790 52.114 -0.324 RESID 108 (N): CB 41.416 41.416 39.999 1.417 RESID 108 (N): H 9.844 9.844 8.681 1.163 RESID 109 (L): N 121.862 121.862 124.495 -2.633 RESID 109 (L): C 175.859 175.859 176.126 -0.267 RESID 109 (L): CA 52.919 52.919 54.596 -1.677 RESID 109 (L): CB 46.467 46.467 43.634 2.833 RESID 109 (L): H 8.511 8.511 7.681 0.830 RESID 110 (V): N 111.424 111.424 120.170 -8.746 RESID 110 (V): C 175.323 175.323 174.796 0.527 RESID 110 (V): CA 58.659 58.659 61.705 -3.046 RESID 110 (V): CB 30.253 30.253 32.081 -1.828 RESID 110 (V): H 8.681 8.681 8.243 0.438 RESID 111 (Y): N 124.309 124.309 121.417 2.892 RESID 111 (Y): C 174.858 174.858 174.329 0.529 RESID 111 (Y): CA 57.160 57.160 57.047 0.113 RESID 111 (Y): CB 41.452 41.452 41.901 -0.449 RESID 111 (Y): H 7.200 7.200 7.809 -0.609 RESID 112 (E): N 125.982 125.982 126.980 -0.998 RESID 112 (E): C 178.110 178.110 175.575 2.535 RESID 112 (E): CA 57.273 57.273 57.441 -0.168 RESID 112 (E): CB 28.812 28.812 29.207 -0.395 RESID 112 (E): H 7.321 7.321 8.304 -0.983 RESID 113 (T): N 117.894 117.894 115.715 2.179 RESID 113 (T): C 175.758 175.758 174.297 1.461 RESID 113 (T): CA 61.621 61.621 62.192 -0.571 RESID 113 (T): CB 70.448 70.448 69.576 0.872 RESID 113 (T): H 8.256 8.256 8.082 0.174 RESID 114 (T): N 107.131 107.131 119.411 -12.280 RESID 114 (T): C 174.674 174.674 173.975 0.699 RESID 114 (T): CA 60.840 60.840 61.652 -0.812 RESID 114 (T): CB 68.228 68.228 68.563 -0.335 RESID 114 (T): H 8.435 8.435 7.925 0.510 RESID 115 (D): N 121.256 121.256 128.444 -7.188 RESID 115 (D): C 178.268 178.268 177.165 1.103 RESID 115 (D): CA 52.811 52.811 55.702 -2.891 RESID 115 (D): CB 40.720 40.720 42.386 -1.666 RESID 115 (D): H 7.846 7.846 8.216 -0.370 RESID 116 (K): N 128.564 128.564 122.411 6.153 RESID 116 (K): C 179.359 179.359 176.946 2.413 RESID 116 (K): CA 57.462 57.462 58.296 -0.834 RESID 116 (K): CB 30.250 30.250 32.131 -1.881 RESID 116 (K): H 8.800 8.800 8.710 0.090 RESID 117 (H): N 117.867 117.867 116.041 1.826 RESID 117 (H): C 176.206 176.206 175.967 0.239 RESID 117 (H): CA 57.529 57.529 57.566 -0.037 RESID 117 (H): CB 27.280 27.280 30.179 -2.899 RESID 117 (H): H 8.702 8.702 7.933 0.769 RESID 118 (L): N 113.534 113.534 121.033 -7.499 RESID 118 (L): C 176.369 176.369 175.818 0.551 RESID 118 (L): CA 53.560 53.560 56.663 -3.103 RESID 118 (L): CB 40.759 40.759 43.188 -2.429 RESID 118 (L): H 7.306 7.306 8.053 -0.747 RESID 119 (S): N 111.737 111.737 111.909 -0.172 RESID 119 (S): C 174.190 174.190 172.451 1.739 RESID 119 (S): CA 55.128 55.128 55.799 -0.671 RESID 119 (S): CB 61.634 61.634 64.921 -3.287 RESID 119 (S): H 7.252 7.252 7.363 -0.111 RESID 120 (P): C 178.288 178.288 176.936 1.352 RESID 120 (P): CA 64.797 64.797 64.564 0.233 RESID 120 (P): CB 31.183 31.183 31.929 -0.746 RESID 121 (D): N 117.572 117.572 116.653 0.919 RESID 121 (D): C 175.037 175.037 178.059 -3.022 RESID 121 (D): CA 51.638 51.638 54.556 -2.918 RESID 121 (D): CB 39.655 39.655 40.162 -0.507 RESID 121 (D): H 8.883 8.883 8.442 0.441 RESID 122 (G): N 106.669 106.669 108.379 -1.710 RESID 122 (G): C 173.695 173.695 174.579 -0.884 RESID 122 (G): CA 43.375 43.375 45.044 -1.669 RESID 122 (G): H 6.948 6.948 7.860 -0.912 RESID 123 (Q): N 118.297 118.297 118.643 -0.346 RESID 123 (Q): C 174.512 174.512 176.811 -2.299 RESID 123 (Q): CA 54.168 54.168 56.691 -2.523 RESID 123 (Q): CB 26.442 26.442 29.062 -2.620 RESID 123 (Q): H 8.203 8.203 7.981 0.222 RESID 124 (Y): N 117.012 117.012 120.230 -3.218 RESID 124 (Y): C 173.676 173.676 176.412 -2.736 RESID 124 (Y): CA 54.260 54.260 58.884 -4.624 RESID 124 (Y): CB 38.154 38.154 38.594 -0.440 RESID 124 (Y): H 5.919 5.919 7.710 -1.791 RESID 125 (V): N 109.046 109.046 117.366 -8.320 RESID 125 (V): C 173.584 173.584 174.537 -0.953 RESID 125 (V): CA 57.497 57.497 62.470 -4.973 RESID 125 (V): CB 34.383 34.383 28.847 5.536 RESID 125 (V): H 8.276 8.276 7.534 0.742 RESID 126 (P): C 176.439 176.439 175.765 0.674 RESID 126 (P): CA 61.711 61.711 63.642 -1.931 RESID 126 (P): CB 33.249 33.249 29.770 3.479 RESID 127 (R): N 121.468 121.468 124.594 -3.126 RESID 127 (R): C 175.561 175.561 175.010 0.551 RESID 127 (R): CA 55.356 55.356 53.864 1.492 RESID 127 (R): CB 31.219 31.219 30.323 0.896 RESID 127 (R): H 8.685 8.685 8.063 0.622 RESID 128 (I): N 127.776 127.776 123.428 4.348 RESID 128 (I): C 173.726 173.726 175.644 -1.918 RESID 128 (I): CA 60.669 60.669 61.070 -0.401 RESID 128 (I): CB 37.976 37.976 36.523 1.453 RESID 128 (I): H 9.060 9.060 8.391 0.669 RESID 129 (M): N 122.209 122.209 125.303 -3.094 RESID 129 (M): C 174.465 174.465 174.779 -0.314 RESID 129 (M): CA 50.838 50.838 55.123 -4.285 RESID 129 (M): CB 33.661 33.661 34.499 -0.838 RESID 129 (M): H 8.513 8.513 7.792 0.721 RESID 130 (F): N 117.585 117.585 117.435 0.150 RESID 130 (F): C 175.112 175.112 175.178 -0.066 RESID 130 (F): CA 55.976 55.976 56.074 -0.097 RESID 130 (F): CB 41.078 41.078 43.047 -1.968 RESID 130 (F): H 8.538 8.538 8.406 0.132 RESID 131 (V): N 122.666 122.666 119.615 3.051 RESID 131 (V): C 174.612 174.612 175.842 -1.230 RESID 131 (V): CA 60.865 60.865 60.200 0.665 RESID 131 (V): CB 34.108 34.108 33.432 0.676 RESID 131 (V): H 9.863 9.863 9.133 0.730 RESID 132 (D): N 127.691 127.691 128.585 -0.894 RESID 132 (D): C 175.227 175.227 176.383 -1.156 RESID 132 (D): CA 52.633 52.633 55.189 -2.556 RESID 132 (D): CB 44.823 44.823 40.298 4.525 RESID 132 (D): H 8.397 8.397 8.817 -0.420 RESID 133 (P): C 176.032 176.032 177.572 -1.540 RESID 133 (P): CA 64.753 64.753 65.478 -0.726 RESID 133 (P): CB 31.155 31.155 31.837 -0.682 RESID 134 (S): N 110.967 110.967 112.688 -1.721 RESID 134 (S): C 175.632 175.632 174.975 0.657 RESID 134 (S): CA 59.832 59.832 58.617 1.215 RESID 134 (S): CB 63.762 63.762 63.045 0.716 RESID 134 (S): H 8.161 8.161 8.170 -0.009 RESID 135 (L): N 118.152 118.152 119.982 -1.830 RESID 135 (L): C 176.198 176.198 175.302 0.896 RESID 135 (L): CA 56.074 56.074 55.873 0.201 RESID 135 (L): CB 35.932 35.932 40.049 -4.117 RESID 135 (L): H 9.193 9.193 8.127 1.066 RESID 136 (T): N 115.651 115.651 110.985 4.666 RESID 136 (T): C 174.057 174.057 174.573 -0.516 RESID 136 (T): CA 61.580 61.580 60.164 1.416 RESID 136 (T): CB 69.849 69.849 70.133 -0.284 RESID 136 (T): H 6.989 6.989 7.442 -0.453 RESID 137 (V): N 128.649 128.649 127.803 0.846 RESID 137 (V): C 177.458 177.458 176.349 1.109 RESID 137 (V): CA 63.625 63.625 62.836 0.789 RESID 137 (V): CB 30.951 30.951 30.493 0.458 RESID 137 (V): H 8.994 8.994 9.058 -0.064 RESID 138 (R): N 128.197 128.197 127.211 0.986 RESID 138 (R): C 177.685 177.685 176.316 1.369 RESID 138 (R): CA 50.447 50.447 55.644 -5.197 RESID 138 (R): CB 24.188 24.188 28.696 -4.508 RESID 138 (R): H 9.367 9.367 8.531 0.836 RESID 139 (A): N 130.271 130.271 126.114 4.157 RESID 139 (A): C 177.749 177.749 177.721 0.028 RESID 139 (A): CA 53.022 53.022 54.433 -1.411 RESID 139 (A): CB 17.265 17.265 19.012 -1.747 RESID 139 (A): H 8.318 8.318 8.246 0.072 RESID 140 (D): N 113.430 113.430 117.207 -3.777 RESID 140 (D): C 175.448 175.448 175.757 -0.309 RESID 140 (D): CA 53.735 53.735 54.554 -0.819 RESID 140 (D): CB 38.561 38.561 39.999 -1.438 RESID 140 (D): H 9.629 9.629 8.406 1.223 RESID 141 (I): N 122.759 122.759 120.632 2.127 RESID 141 (I): C 175.076 175.076 175.128 -0.052 RESID 141 (I): CA 62.021 62.021 61.502 0.519 RESID 141 (I): CB 35.194 35.194 38.033 -2.839 RESID 141 (I): H 7.527 7.527 7.454 0.073 RESID 142 (T): N 117.199 117.199 123.797 -6.598 RESID 142 (T): C 176.229 176.229 173.787 2.442 RESID 142 (T): CA 58.802 58.802 60.270 -1.468 RESID 142 (T): CB 71.240 71.240 71.381 -0.141 RESID 142 (T): H 7.794 7.794 7.970 -0.176 RESID 143 (G): N 109.586 109.586 107.409 2.177 RESID 143 (G): C 174.709 174.709 175.047 -0.338 RESID 143 (G): CA 43.792 43.792 44.175 -0.383 RESID 143 (G): H 8.879 8.879 8.230 0.649 RESID 144 (R): N 116.047 116.047 120.671 -4.624 RESID 144 (R): C 176.906 176.906 177.759 -0.853 RESID 144 (R): CA 55.626 55.626 58.095 -2.469 RESID 144 (R): CB 29.907 29.907 30.537 -0.630 RESID 144 (R): H 8.132 8.132 8.564 -0.432 RESID 145 (Y): N 122.752 122.752 120.259 2.493 RESID 145 (Y): C 177.027 177.027 175.968 1.059 RESID 145 (Y): CA 56.834 56.834 55.930 0.904 RESID 145 (Y): CB 36.495 36.495 37.024 -0.529 RESID 145 (Y): H 8.827 8.827 8.277 0.550 RESID 146 (S): N 119.780 119.780 118.874 0.906 RESID 146 (S): C 175.287 175.287 174.924 0.363 RESID 146 (S): CA 60.280 60.280 60.445 -0.165 RESID 146 (S): CB 62.075 62.075 63.204 -1.129 RESID 146 (S): H 8.598 8.598 8.417 0.181 RESID 147 (N): N 115.945 115.945 117.624 -1.679 RESID 147 (N): C 173.978 173.978 175.822 -1.844 RESID 147 (N): CA 52.888 52.888 54.405 -1.517 RESID 147 (N): CB 36.874 36.874 38.647 -1.773 RESID 147 (N): H 8.356 8.356 8.315 0.041 RESID 148 (R): N 121.457 121.457 120.466 0.991 RESID 148 (R): C 176.648 176.648 177.781 -1.133 RESID 148 (R): CA 54.805 54.805 58.180 -3.375 RESID 148 (R): CB 29.903 29.903 31.193 -1.290 RESID 148 (R): H 6.738 6.738 8.203 -1.465 RESID 149 (L): N 125.677 125.677 120.760 4.917 RESID 149 (L): C 176.112 176.112 175.337 0.775 RESID 149 (L): CA 57.150 57.150 55.008 2.142 RESID 149 (L): CB 42.097 42.097 41.339 0.758 RESID 149 (L): H 9.922 9.922 7.729 2.193 RESID 150 (Y): N 115.012 115.012 119.207 -4.195 RESID 150 (Y): C 174.825 174.825 175.013 -0.188 RESID 150 (Y): CA 55.560 55.560 58.852 -3.292 RESID 150 (Y): CB 37.965 37.965 39.303 -1.338 RESID 150 (Y): H 8.258 8.258 7.622 0.636 RESID 151 (A): N 121.080 121.080 123.112 -2.032 RESID 151 (A): C 177.864 177.864 176.079 1.785 RESID 151 (A): CA 51.129 51.129 50.350 0.779 RESID 151 (A): CB 20.351 20.351 17.751 2.600 RESID 151 (A): H 7.482 7.482 7.511 -0.029 RESID 152 (Y): N 115.067 115.067 123.471 -8.404 RESID 152 (Y): C 174.050 174.050 175.903 -1.853 RESID 152 (Y): CA 57.671 57.671 58.977 -1.306 RESID 152 (Y): CB 41.937 41.937 36.388 5.549 RESID 152 (Y): H 6.857 6.857 8.507 -1.650 RESID 153 (E): N 122.450 122.450 124.256 -1.806 RESID 153 (E): C 176.201 176.201 176.266 -0.065 RESID 153 (E): CA 53.729 53.729 54.401 -0.673 RESID 153 (E): CB 28.636 28.636 29.785 -1.149 RESID 153 (E): H 9.536 9.536 8.169 1.367 RESID 154 (P): C 176.899 176.899 176.135 0.764 RESID 154 (P): CA 65.756 65.756 64.799 0.957 RESID 154 (P): CB 30.755 30.755 31.731 -0.976 RESID 155 (A): N 114.498 114.498 116.314 -1.816 RESID 155 (A): C 178.871 178.871 177.056 1.815 RESID 155 (A): CA 52.672 52.672 51.373 1.299 RESID 155 (A): CB 17.901 17.901 19.176 -1.275 RESID 155 (A): H 7.732 7.732 7.890 -0.158 RESID 156 (D): N 117.305 117.305 120.364 -3.059 RESID 156 (D): C 177.113 177.113 177.475 -0.362 RESID 156 (D): CA 54.375 54.375 55.591 -1.216 RESID 156 (D): CB 41.607 41.607 41.038 0.569 RESID 156 (D): H 8.502 8.502 8.152 0.350 RESID 157 (T): N 111.209 111.209 111.617 -0.408 RESID 157 (T): C 176.398 176.398 176.231 0.167 RESID 157 (T): CA 66.146 66.146 65.356 0.790 RESID 157 (T): CB 67.291 67.291 68.527 -1.236 RESID 157 (T): H 7.417 7.417 8.232 -0.815 RESID 158 (A): N 123.521 123.521 125.190 -1.669 RESID 158 (A): C 180.369 180.369 179.201 1.168 RESID 158 (A): CA 55.003 55.003 55.232 -0.229 RESID 158 (A): CB 16.650 16.650 18.202 -1.552 RESID 158 (A): H 8.625 8.625 7.482 1.143 RESID 159 (L): N 121.062 121.062 119.708 1.354 RESID 159 (L): C 178.678 178.678 179.005 -0.327 RESID 159 (L): CA 56.880 56.880 57.282 -0.402 RESID 159 (L): CB 40.857 40.857 40.929 -0.072 RESID 159 (L): H 7.431 7.431 8.086 -0.655 RESID 160 (L): N 119.561 119.561 121.379 -1.818 RESID 160 (L): C 178.508 178.508 178.809 -0.301 RESID 160 (L): CA 57.947 57.947 58.379 -0.432 RESID 160 (L): CB 39.786 39.786 41.516 -1.730 RESID 160 (L): H 8.436 8.436 7.702 0.734 RESID 161 (L): N 119.747 119.747 119.076 0.671 RESID 161 (L): C 179.246 179.246 179.278 -0.032 RESID 161 (L): CA 57.917 57.917 58.123 -0.206 RESID 161 (L): CB 41.010 41.010 40.173 0.837 RESID 161 (L): H 8.101 8.101 8.708 -0.607 RESID 162 (D): N 118.731 118.731 119.567 -0.836 RESID 162 (D): C 179.621 179.621 178.876 0.745 RESID 162 (D): CA 57.219 57.219 57.422 -0.203 RESID 162 (D): CB 39.870 39.870 40.621 -0.751 RESID 162 (D): H 7.865 7.865 8.339 -0.474 RESID 163 (N): N 121.966 121.966 118.187 3.779 RESID 163 (N): C 177.513 177.513 177.518 -0.005 RESID 163 (N): CA 54.064 54.064 56.240 -2.176 RESID 163 (N): CB 36.187 36.187 38.618 -2.431 RESID 163 (N): H 8.714 8.714 8.421 0.293 RESID 164 (M): N 122.224 122.224 119.445 2.779 RESID 164 (M): C 178.663 178.663 178.325 0.338 RESID 164 (M): CA 59.059 59.059 59.746 -0.687 RESID 164 (M): CB 33.742 33.742 32.659 1.083 RESID 164 (M): H 8.694 8.694 8.026 0.668 RESID 165 (K): N 116.977 116.977 118.092 -1.115 RESID 165 (K): C 180.385 180.385 178.801 1.584 RESID 165 (K): CA 60.025 60.025 59.558 0.467 RESID 165 (K): CB 30.867 30.867 32.081 -1.214 RESID 165 (K): H 7.753 7.753 8.618 -0.865 RESID 166 (K): N 120.316 120.316 118.387 1.929 RESID 166 (K): C 179.593 179.593 178.918 0.675 RESID 166 (K): CA 59.679 59.679 58.663 1.016 RESID 166 (K): CB 31.918 31.918 32.320 -0.402 RESID 166 (K): H 7.918 7.918 8.113 -0.195 RESID 167 (A): N 122.128 122.128 123.198 -1.070 RESID 167 (A): C 177.994 177.994 178.818 -0.824 RESID 167 (A): CA 53.695 53.695 54.406 -0.710 RESID 167 (A): CB 17.347 17.347 18.444 -1.097 RESID 167 (A): H 7.795 7.795 8.049 -0.254 RESID 168 (L): N 113.535 113.535 112.248 1.287 RESID 168 (L): C 177.695 177.695 176.249 1.446 RESID 168 (L): CA 55.413 55.413 55.371 0.042 RESID 168 (L): CB 41.048 41.048 40.753 0.295 RESID 168 (L): H 7.004 7.004 7.468 -0.464 RESID 169 (K): N 122.848 122.848 120.432 2.416 RESID 169 (K): C 174.639 174.639 175.909 -1.270 RESID 169 (K): CA 54.990 54.990 55.233 -0.243 RESID 169 (K): CB 28.705 28.705 33.469 -4.764 RESID 169 (K): H 7.184 7.184 7.261 -0.077 RESID 170 (L): N 120.223 120.223 123.598 -3.375 RESID 170 (L): C 178.839 178.839 177.508 1.331 RESID 170 (L): CA 54.406 54.406 55.277 -0.871 RESID 170 (L): CB 39.889 39.889 42.665 -2.776 RESID 170 (L): H 7.300 7.300 8.470 -1.170 RESID 171 (L): N 119.810 119.810 114.472 5.338 RESID 171 (L): C 178.609 178.609 176.765 1.844 RESID 171 (L): CA 55.289 55.289 54.750 0.539 RESID 171 (L): CB 40.676 40.676 42.951 -2.275 RESID 171 (L): H 8.608 8.608 8.148 0.460 RESID 172 (K): N 120.729 120.729 120.932 -0.203 RESID 172 (K): C 176.728 176.728 175.721 1.007 RESID 172 (K): CA 55.451 55.451 55.949 -0.498 RESID 172 (K): CB 31.752 31.752 34.840 -3.088 RESID 172 (K): H 8.450 8.450 7.586 0.864 RESID 173 (T): N 116.281 116.281 113.087 3.194 RESID 173 (T): C 174.592 174.592 175.735 -1.143 RESID 173 (T): CA 61.468 61.468 62.673 -1.205 RESID 173 (T): CB 69.237 69.237 69.487 -0.250 RESID 173 (T): H 8.086 8.086 8.347 -0.261 RESID 174 (E): N 123.493 123.493 121.111 2.382 RESID 174 (E): C 175.505 175.505 176.114 -0.609 RESID 174 (E): CA 55.752 55.752 57.101 -1.349 RESID 174 (E): CB 29.506 29.506 30.188 -0.682 RESID 174 (E): H 8.277 8.277 8.668 -0.391 N HA C CA CB H RESID 42 (Q): 1.800 ----- 2.785 1.444 0.821 0.710 RESID 43 (T): -2.608 ----- -1.431 -3.390 0.860 -0.185 RESID 44 (L): -9.790 ----- 0.688 -1.251 1.019 -1.203 RESID 45 (S): -0.112 ----- -0.460 -1.180 1.649 0.759 RESID 46 (R): -6.013 ----- -0.734 -0.659 -2.475 -0.282 RESID 47 (G): -1.614 ----- 1.221 0.083 ----- -0.235 RESID 48 (W): -4.718 ----- -1.039 -0.007 -0.915 -0.850 RESID 49 (G): -4.079 ----- 1.521 4.027 ----- -0.706 RESID 50 (D): 9.620 ----- 0.286 1.093 -1.718 1.181 RESID 51 (Q): 1.820 ----- 0.608 0.430 -3.502 0.624 RESID 52 (L): -1.610 ----- -0.101 -2.779 -0.468 -0.530 RESID 53 (I): -1.300 ----- 0.549 -0.585 -4.120 0.630 RESID 54 (W): 5.275 ----- 0.613 -0.015 1.010 1.062 RESID 55 (T): -4.050 ----- -0.337 -1.013 0.092 0.378 RESID 56 (Q): 0.525 ----- 0.215 4.059 -2.771 0.792 RESID 57 (T): -17.167 ----- 0.328 -4.685 2.963 -1.437 RESID 58 (Y): -2.039 ----- -0.472 -3.566 -0.606 0.684 RESID 59 (E): -0.999 ----- 0.039 -0.174 -2.112 1.107 RESID 60 (E): 1.740 ----- -0.822 -1.553 -0.066 -1.521 RESID 61 (A): 2.012 ----- -0.168 -0.184 0.008 0.020 RESID 62 (L): -1.351 ----- -0.419 -0.790 -0.674 0.979 RESID 63 (Y): -0.707 ----- 1.811 -1.778 -1.033 -1.787 RESID 64 (K): 1.836 ----- 0.265 0.329 -0.175 0.684 RESID 65 (S): 2.258 ----- 0.922 -0.828 0.091 0.730 RESID 66 (K): -4.712 ----- 1.298 0.164 -0.750 -0.333 RESID 67 (T): -3.801 ----- -0.135 -1.058 0.367 -0.266 RESID 68 (S): -0.744 ----- 0.415 -0.228 1.123 0.149 RESID 69 (N): 4.930 ----- -0.630 -0.875 0.150 -0.169 RESID 70 (K): -0.644 ----- -0.543 -0.462 -0.622 0.108 RESID 71 (P): ----- ----- -3.779 -1.623 -1.216 ----- RESID 72 (L): -3.392 ----- -0.589 -1.551 -0.818 -0.074 RESID 73 (M): 4.098 ----- -2.080 0.813 0.481 0.091 RESID 74 (I): 5.249 ----- 1.050 -0.973 0.200 -0.249 RESID 75 (I): -0.516 ----- 0.192 -0.795 1.855 -0.257 RESID 76 (H): -0.815 ----- 0.897 -0.240 -0.820 0.987 RESID 77 (H): -0.450 ----- -1.374 0.140 1.334 1.548 RESID 78 (L): 0.053 ----- 2.894 -0.502 0.622 -0.733 RESID 79 (D): 5.734 ----- 1.451 2.635 -1.675 0.224 RESID 80 (E): -4.244 ----- -1.084 -2.051 -1.845 0.983 RESID 81 (C): 5.429 ----- 1.894 -1.284 1.546 -0.868 RESID 82 (P): ----- ----- 2.971 -0.726 ----- ----- RESID 83 (H): 9.663 ----- 2.223 -1.649 -0.505 0.820 RESID 84 (S): 15.466 ----- -0.631 1.966 1.984 3.459 RESID 85 (Q): -1.101 ----- 0.313 -0.067 -1.250 0.397 RESID 86 (A): -1.564 ----- 1.101 -0.538 -0.552 -0.548 RESID 87 (L): -2.614 ----- -1.738 -0.840 -0.805 -0.143 RESID 88 (K): 3.722 ----- -0.883 -0.266 -1.586 -0.453 RESID 89 (K): -3.670 ----- 0.254 0.087 -1.333 -0.968 RESID 90 (V): -8.757 ----- 0.967 -1.288 0.080 -1.120 RESID 91 (F): 1.611 ----- 2.097 -0.296 2.226 0.430 RESID 92 (A): -0.804 ----- 1.641 -0.523 -0.776 0.662 RESID 93 (E): -6.071 ----- -1.809 -1.869 -0.912 -0.691 RESID 94 (N): -0.491 ----- -1.227 -0.277 0.639 -1.352 RESID 95 (K): 5.861 ----- 1.389 -1.515 -0.981 0.067 RESID 96 (E): 0.204 ----- 0.851 0.075 -0.716 -0.315 RESID 97 (I): 3.161 ----- -0.931 0.188 -1.012 0.533 RESID 98 (Q): -2.878 ----- 0.341 -0.968 -0.250 0.553 RESID 99 (K): -3.115 ----- 1.354 -2.076 -1.426 -0.687 RESID 100 (L): 6.952 ----- 1.478 1.710 -0.548 0.261 RESID 101 (A): -1.040 ----- -1.163 0.817 -3.009 0.434 RESID 102 (E): -5.355 ----- 0.499 -0.094 -1.097 -1.310 RESID 103 (Q): -3.809 ----- -1.369 -0.638 0.145 0.314 RESID 104 (F): -0.991 ----- 3.463 -0.067 -1.968 0.361 RESID 105 (V): 2.144 ----- -0.213 1.370 -2.522 0.529 RESID 106 (L): 6.185 ----- -0.081 -0.588 -1.726 0.385 RESID 107 (L): 3.584 ----- -0.333 -1.071 0.247 -0.351 RESID 108 (N): 3.106 ----- -1.754 -0.324 1.417 1.163 RESID 109 (L): -2.633 ----- -0.267 -1.677 2.833 0.830 RESID 110 (V): -8.746 ----- 0.527 -3.046 -1.828 0.438 RESID 111 (Y): 2.892 ----- 0.529 0.113 -0.449 -0.609 RESID 112 (E): -0.998 ----- 2.535 -0.168 -0.395 -0.983 RESID 113 (T): 2.179 ----- 1.461 -0.571 0.872 0.174 RESID 114 (T): -12.280 ----- 0.699 -0.812 -0.335 0.510 RESID 115 (D): -7.188 ----- 1.103 -2.891 -1.666 -0.370 RESID 116 (K): 6.153 ----- 2.413 -0.834 -1.881 0.090 RESID 117 (H): 1.826 ----- 0.239 -0.037 -2.899 0.769 RESID 118 (L): -7.499 ----- 0.551 -3.103 -2.429 -0.747 RESID 119 (S): -0.172 ----- 1.739 -0.671 -3.287 -0.111 RESID 120 (P): ----- ----- 1.352 0.233 -0.746 ----- RESID 121 (D): 0.919 ----- -3.022 -2.918 -0.507 0.441 RESID 122 (G): -1.710 ----- -0.884 -1.669 ----- -0.912 RESID 123 (Q): -0.346 ----- -2.299 -2.523 -2.620 0.222 RESID 124 (Y): -3.218 ----- -2.736 -4.624 -0.440 -1.791 RESID 125 (V): -8.320 ----- -0.953 -4.973 5.536 0.742 RESID 126 (P): ----- ----- 0.674 -1.931 3.479 ----- RESID 127 (R): -3.126 ----- 0.551 1.492 0.896 0.622 RESID 128 (I): 4.348 ----- -1.918 -0.401 1.453 0.669 RESID 129 (M): -3.094 ----- -0.314 -4.285 -0.838 0.721 RESID 130 (F): 0.150 ----- -0.066 -0.097 -1.968 0.132 RESID 131 (V): 3.051 ----- -1.230 0.665 0.676 0.730 RESID 132 (D): -0.894 ----- -1.156 -2.556 4.525 -0.420 RESID 133 (P): ----- ----- -1.540 -0.726 -0.682 ----- RESID 134 (S): -1.721 ----- 0.657 1.215 0.716 -0.009 RESID 135 (L): -1.830 ----- 0.896 0.201 -4.117 1.066 RESID 136 (T): 4.666 ----- -0.516 1.416 -0.284 -0.453 RESID 137 (V): 0.846 ----- 1.109 0.789 0.458 -0.064 RESID 138 (R): 0.986 ----- 1.369 -5.197 -4.508 0.836 RESID 139 (A): 4.157 ----- 0.028 -1.411 -1.747 0.072 RESID 140 (D): -3.777 ----- -0.309 -0.819 -1.438 1.223 RESID 141 (I): 2.127 ----- -0.052 0.519 -2.839 0.073 RESID 142 (T): -6.598 ----- 2.442 -1.468 -0.141 -0.176 RESID 143 (G): 2.177 ----- -0.338 -0.383 ----- 0.649 RESID 144 (R): -4.624 ----- -0.853 -2.469 -0.630 -0.432 RESID 145 (Y): 2.493 ----- 1.059 0.904 -0.529 0.550 RESID 146 (S): 0.906 ----- 0.363 -0.165 -1.129 0.181 RESID 147 (N): -1.679 ----- -1.844 -1.517 -1.773 0.041 RESID 148 (R): 0.991 ----- -1.133 -3.375 -1.290 -1.465 RESID 149 (L): 4.917 ----- 0.775 2.142 0.758 2.193 RESID 150 (Y): -4.195 ----- -0.188 -3.292 -1.338 0.636 RESID 151 (A): -2.032 ----- 1.785 0.779 2.600 -0.029 RESID 152 (Y): -8.404 ----- -1.853 -1.306 5.549 -1.650 RESID 153 (E): -1.806 ----- -0.065 -0.673 -1.149 1.367 RESID 154 (P): ----- ----- 0.764 0.957 -0.976 ----- RESID 155 (A): -1.816 ----- 1.815 1.299 -1.275 -0.158 RESID 156 (D): -3.059 ----- -0.362 -1.216 0.569 0.350 RESID 157 (T): -0.408 ----- 0.167 0.790 -1.236 -0.815 RESID 158 (A): -1.669 ----- 1.168 -0.229 -1.552 1.143 RESID 159 (L): 1.354 ----- -0.327 -0.402 -0.072 -0.655 RESID 160 (L): -1.818 ----- -0.301 -0.432 -1.730 0.734 RESID 161 (L): 0.671 ----- -0.032 -0.206 0.837 -0.607 RESID 162 (D): -0.836 ----- 0.745 -0.203 -0.751 -0.474 RESID 163 (N): 3.779 ----- -0.005 -2.176 -2.431 0.293 RESID 164 (M): 2.779 ----- 0.338 -0.687 1.083 0.668 RESID 165 (K): -1.115 ----- 1.584 0.467 -1.214 -0.865 RESID 166 (K): 1.929 ----- 0.675 1.016 -0.402 -0.195 RESID 167 (A): -1.070 ----- -0.824 -0.710 -1.097 -0.254 RESID 168 (L): 1.287 ----- 1.446 0.042 0.295 -0.464 RESID 169 (K): 2.416 ----- -1.270 -0.243 -4.764 -0.077 RESID 170 (L): -3.375 ----- 1.331 -0.871 -2.776 -1.170 RESID 171 (L): 5.338 ----- 1.844 0.539 -2.275 0.460 RESID 172 (K): -0.203 ----- 1.007 -0.498 -3.088 0.864 RESID 173 (T): 3.194 ----- -1.143 -1.205 -0.250 -0.261 RESID 174 (E): 2.382 ----- -0.609 -1.349 -0.682 -0.391 DATA CS_STAT_INFO N RMS: 4.404 ppm Count: 127 Average Difference: 0.370 +/- 4.405 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.292 ppm Count: 134 Average Difference: -0.184 +/- 1.284 ppm DATA CS_STAT_INFO CA RMS: 1.672 ppm Count: 134 Average Difference: 0.664 +/- 1.541 ppm DATA CS_STAT_INFO CB RMS: 1.818 ppm Count: 129 Average Difference: 0.530 +/- 1.746 ppm DATA CS_STAT_INFO HN RMS: 0.815 ppm Count: 127 Average Difference: -0.071 +/- 0.815 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 41 (P): C 177.082 177.082 176.382 0.700 RESID 41 (P): CA 62.552 62.552 63.785 -1.233 RESID 41 (P): CB 31.250 31.250 31.838 -0.588 RESID 42 (Q): N 120.179 120.179 117.462 2.717 RESID 42 (Q): C 177.981 177.981 175.215 2.766 RESID 42 (Q): CA 56.032 56.032 54.437 1.595 RESID 42 (Q): CB 30.915 30.915 30.078 0.837 RESID 42 (Q): H 8.364 8.364 7.745 0.619 RESID 43 (T): N 114.869 114.869 117.804 -2.935 RESID 43 (T): C 175.020 175.020 175.943 -0.923 RESID 43 (T): CA 59.007 59.007 62.242 -3.235 RESID 43 (T): CB 70.140 70.140 69.106 1.034 RESID 43 (T): H 8.350 8.350 8.592 -0.242 RESID 44 (L): N 118.668 118.668 129.206 -10.538 RESID 44 (L): C 178.673 178.673 177.957 0.716 RESID 44 (L): CA 56.229 56.229 57.604 -1.375 RESID 44 (L): CB 41.446 41.446 40.398 1.048 RESID 44 (L): H 7.370 7.370 8.857 -1.487 RESID 45 (S): N 112.616 112.616 112.671 -0.055 RESID 45 (S): C 174.912 174.912 175.385 -0.473 RESID 45 (S): CA 58.310 58.310 59.536 -1.226 RESID 45 (S): CB 64.467 64.467 62.771 1.696 RESID 45 (S): H 8.783 8.783 8.102 0.681 RESID 46 (R): N 109.560 109.560 115.965 -6.405 RESID 46 (R): C 174.775 174.775 175.414 -0.639 RESID 46 (R): CA 57.196 57.196 58.129 -0.933 RESID 46 (R): CB 26.615 26.615 29.101 -2.486 RESID 46 (R): H 7.608 7.608 8.344 -0.736 RESID 47 (G): N 102.730 102.730 104.576 -1.846 RESID 47 (G): C 175.372 175.372 172.182 3.190 RESID 47 (G): CA 44.588 44.588 44.294 0.294 RESID 47 (G): H 7.511 7.511 7.527 -0.016 RESID 48 (W): N 121.740 121.740 121.072 0.668 RESID 48 (W): C 176.507 176.507 177.597 -1.090 RESID 48 (W): CA 59.620 59.620 57.645 1.975 RESID 48 (W): CB 28.558 28.558 29.720 -1.162 RESID 48 (W): H 7.825 7.825 8.227 -0.402 RESID 49 (G): N 101.240 101.240 106.970 -5.730 RESID 49 (G): C 176.293 176.293 173.717 2.576 RESID 49 (G): CA 48.517 48.517 44.514 4.003 RESID 49 (G): H 7.528 7.528 7.990 -0.462 RESID 50 (D): N 130.670 130.670 118.457 12.213 RESID 50 (D): C 177.113 177.113 176.617 0.496 RESID 50 (D): CA 57.501 57.501 56.001 1.500 RESID 50 (D): CB 39.458 39.458 40.984 -1.526 RESID 50 (D): H 9.473 9.473 8.078 1.395 RESID 51 (Q): N 116.513 116.513 116.106 0.407 RESID 51 (Q): C 175.548 175.548 175.683 -0.135 RESID 51 (Q): CA 55.057 55.057 55.609 -0.552 RESID 51 (Q): CB 26.916 26.916 30.269 -3.353 RESID 51 (Q): H 8.765 8.765 8.088 0.677 RESID 52 (L): N 120.429 120.429 117.812 2.617 RESID 52 (L): C 175.291 175.291 174.855 0.436 RESID 52 (L): CA 52.872 52.872 55.754 -2.882 RESID 52 (L): CB 41.335 41.335 42.124 -0.789 RESID 52 (L): H 7.292 7.292 7.982 -0.690 RESID 53 (I): N 118.709 118.709 115.551 3.158 RESID 53 (I): C 176.343 176.343 174.375 1.968 RESID 53 (I): CA 59.297 59.297 58.693 0.604 RESID 53 (I): CB 35.455 35.455 40.700 -5.245 RESID 53 (I): H 8.273 8.273 7.671 0.602 RESID 54 (W): N 130.785 130.785 124.064 6.721 RESID 54 (W): C 176.626 176.626 176.117 0.509 RESID 54 (W): CA 56.104 56.104 55.794 0.310 RESID 54 (W): CB 30.536 30.536 28.857 1.679 RESID 54 (W): H 9.483 9.483 7.801 1.682 RESID 55 (T): N 117.137 117.137 115.664 1.473 RESID 55 (T): C 173.318 173.318 174.259 -0.941 RESID 55 (T): CA 61.975 61.975 61.894 0.081 RESID 55 (T): CB 69.738 69.738 69.997 -0.259 RESID 55 (T): H 8.818 8.818 8.184 0.634 RESID 56 (Q): N 124.248 124.248 122.446 1.802 RESID 56 (Q): C 175.566 175.566 174.836 0.730 RESID 56 (Q): CA 59.182 59.182 55.343 3.839 RESID 56 (Q): CB 28.699 28.699 31.821 -3.122 RESID 56 (Q): H 9.286 9.286 8.422 0.864 RESID 57 (T): N 102.859 102.859 116.021 -13.162 RESID 57 (T): C 174.797 174.797 174.597 0.200 RESID 57 (T): CA 57.913 57.913 63.088 -5.175 RESID 57 (T): CB 72.144 72.144 69.057 3.087 RESID 57 (T): H 7.191 7.191 8.621 -1.430 RESID 58 (Y): N 123.004 123.004 126.529 -3.525 RESID 58 (Y): C 176.917 176.917 177.349 -0.432 RESID 58 (Y): CA 58.838 58.838 62.677 -3.839 RESID 58 (Y): CB 37.955 37.955 38.540 -0.585 RESID 58 (Y): H 9.563 9.563 8.969 0.594 RESID 59 (E): N 116.310 116.310 117.298 -0.988 RESID 59 (E): C 179.450 179.450 179.315 0.135 RESID 59 (E): CA 59.779 59.779 59.844 -0.065 RESID 59 (E): CB 26.475 26.475 28.555 -2.080 RESID 59 (E): H 9.964 9.964 8.897 1.067 RESID 60 (E): N 121.906 121.906 120.494 1.412 RESID 60 (E): C 177.636 177.636 178.411 -0.775 RESID 60 (E): CA 57.738 57.738 59.309 -1.571 RESID 60 (E): CB 28.894 28.894 28.894 0.000 RESID 60 (E): H 7.176 7.176 8.681 -1.505 RESID 61 (A): N 122.967 122.967 120.932 2.035 RESID 61 (A): C 179.565 179.565 179.727 -0.162 RESID 61 (A): CA 54.974 54.974 55.156 -0.181 RESID 61 (A): CB 18.007 18.007 18.199 -0.192 RESID 61 (A): H 8.211 8.211 8.126 0.085 RESID 62 (L): N 117.697 117.697 118.752 -1.055 RESID 62 (L): C 178.879 178.879 179.247 -0.368 RESID 62 (L): CA 57.046 57.046 57.653 -0.607 RESID 62 (L): CB 40.927 40.927 41.775 -0.848 RESID 62 (L): H 8.423 8.423 7.906 0.517 RESID 63 (Y): N 118.808 118.808 119.881 -1.073 RESID 63 (Y): C 179.740 179.740 178.008 1.732 RESID 63 (Y): CA 61.096 61.096 62.840 -1.744 RESID 63 (Y): CB 37.014 37.014 38.014 -1.000 RESID 63 (Y): H 6.951 6.951 8.770 -1.819 RESID 64 (K): N 120.900 120.900 118.652 2.248 RESID 64 (K): C 179.820 179.820 179.030 0.790 RESID 64 (K): CA 58.815 58.815 59.115 -0.300 RESID 64 (K): CB 31.538 31.538 31.996 -0.458 RESID 64 (K): H 8.789 8.789 8.064 0.725 RESID 65 (S): N 118.160 118.160 114.703 3.457 RESID 65 (S): C 176.913 176.913 176.883 0.030 RESID 65 (S): CA 61.094 61.094 62.151 -1.057 RESID 65 (S): CB 63.219 63.219 62.987 0.232 RESID 65 (S): H 8.547 8.547 7.894 0.653 RESID 66 (K): N 117.215 117.215 120.603 -3.388 RESID 66 (K): C 180.181 180.181 179.382 0.799 RESID 66 (K): CA 58.686 58.686 58.794 -0.108 RESID 66 (K): CB 31.286 31.286 31.852 -0.566 RESID 66 (K): H 8.027 8.027 8.515 -0.488 RESID 67 (T): N 109.818 109.818 112.775 -2.957 RESID 67 (T): C 176.580 176.580 175.999 0.581 RESID 67 (T): CA 64.458 64.458 65.368 -0.910 RESID 67 (T): CB 68.750 68.750 68.299 0.451 RESID 67 (T): H 7.855 7.855 7.961 -0.106 RESID 68 (S): N 115.227 115.227 115.425 -0.198 RESID 68 (S): C 174.922 174.922 173.275 1.647 RESID 68 (S): CA 58.781 58.781 57.984 0.797 RESID 68 (S): CB 64.416 64.416 63.904 0.512 RESID 68 (S): H 7.970 7.970 7.639 0.331 RESID 69 (N): N 121.291 121.291 118.385 2.906 RESID 69 (N): C 173.476 173.476 174.365 -0.889 RESID 69 (N): CA 53.879 53.879 54.675 -0.796 RESID 69 (N): CB 37.874 37.874 37.582 0.292 RESID 69 (N): H 8.047 8.047 8.174 -0.127 RESID 70 (K): N 117.181 117.181 117.868 -0.687 RESID 70 (K): C 173.628 173.628 174.140 -0.512 RESID 70 (K): CA 52.978 52.978 53.327 -0.349 RESID 70 (K): CB 32.954 32.954 34.118 -1.164 RESID 70 (K): H 7.593 7.593 7.467 0.126 RESID 71 (P): C 172.506 172.506 176.286 -3.780 RESID 71 (P): CA 61.842 61.842 63.401 -1.559 RESID 71 (P): CB 31.036 31.036 32.362 -1.326 RESID 72 (L): N 122.686 122.686 124.736 -2.050 RESID 72 (L): C 174.764 174.764 175.092 -0.328 RESID 72 (L): CA 52.206 52.206 53.757 -1.550 RESID 72 (L): CB 43.927 43.927 44.801 -0.874 RESID 72 (L): H 8.907 8.907 9.042 -0.135 RESID 73 (M): N 128.570 128.570 124.659 3.911 RESID 73 (M): C 172.821 172.821 174.916 -2.095 RESID 73 (M): CA 54.285 54.285 53.490 0.795 RESID 73 (M): CB 34.353 34.353 33.911 0.442 RESID 73 (M): H 8.953 8.953 8.876 0.077 RESID 74 (I): N 123.777 123.777 118.566 5.211 RESID 74 (I): C 175.426 175.426 174.496 0.930 RESID 74 (I): CA 59.032 59.032 59.998 -0.966 RESID 74 (I): CB 39.420 39.420 39.204 0.216 RESID 74 (I): H 8.723 8.723 8.987 -0.264 RESID 75 (I): N 126.599 126.599 127.222 -0.623 RESID 75 (I): C 175.404 175.404 175.245 0.159 RESID 75 (I): CA 59.953 59.953 60.797 -0.844 RESID 75 (I): CB 38.907 38.907 36.935 1.972 RESID 75 (I): H 8.579 8.579 8.861 -0.282 RESID 76 (H): N 128.289 128.289 129.005 -0.716 RESID 76 (H): C 174.829 174.829 173.754 1.075 RESID 76 (H): CA 55.881 55.881 56.064 -0.183 RESID 76 (H): CB 28.547 28.547 29.171 -0.624 RESID 76 (H): H 9.162 9.162 8.238 0.924 RESID 77 (H): N 120.585 120.585 120.638 -0.053 RESID 77 (H): C 171.293 171.293 172.549 -1.256 RESID 77 (H): CA 54.323 54.323 54.414 -0.091 RESID 77 (H): CB 33.828 33.828 32.248 1.580 RESID 77 (H): H 8.874 8.874 7.133 1.741 RESID 78 (L): N 114.371 114.371 115.251 -0.880 RESID 78 (L): C 178.219 178.219 175.283 2.936 RESID 78 (L): CA 53.682 53.682 53.765 -0.083 RESID 78 (L): CB 45.615 45.615 45.179 0.436 RESID 78 (L): H 7.179 7.179 7.944 -0.765 RESID 79 (D): N 123.175 123.175 116.142 7.033 RESID 79 (D): C 178.234 178.234 176.863 1.371 RESID 79 (D): CA 57.048 57.048 54.259 2.789 RESID 79 (D): CB 40.117 40.117 41.846 -1.730 RESID 79 (D): H 8.724 8.724 8.501 0.223 RESID 80 (E): N 115.392 115.392 119.596 -4.204 RESID 80 (E): C 175.390 175.390 176.302 -0.912 RESID 80 (E): CA 56.149 56.149 57.898 -1.749 RESID 80 (E): CB 27.750 27.750 29.646 -1.896 RESID 80 (E): H 9.132 9.132 8.124 1.008 RESID 81 (C): N 125.617 125.617 119.640 5.977 RESID 81 (C): C 175.696 175.696 173.941 1.755 RESID 81 (C): CA 55.858 55.858 55.654 0.204 RESID 81 (C): CB 29.724 29.724 27.948 1.776 RESID 81 (C): H 7.138 7.138 7.938 -0.800 RESID 82 (P): C 180.699 180.699 177.517 3.182 RESID 82 (P): CA 64.034 64.034 64.925 -0.891 RESID 83 (H): N 125.288 125.288 116.825 8.463 RESID 83 (H): C 179.864 179.864 178.095 1.769 RESID 83 (H): CA 58.718 58.718 59.977 -1.259 RESID 83 (H): CB 28.738 28.738 29.501 -0.763 RESID 83 (H): H 8.800 8.800 8.297 0.503 RESID 84 (S): N 129.791 129.791 114.811 14.980 RESID 84 (S): C 175.786 175.786 176.430 -0.644 RESID 84 (S): CA 63.396 63.396 61.448 1.948 RESID 84 (S): CB 64.599 64.599 62.692 1.907 RESID 84 (S): H 11.465 11.465 7.980 3.485 RESID 85 (Q): N 117.882 117.882 118.944 -1.062 RESID 85 (Q): C 178.630 178.630 178.406 0.224 RESID 85 (Q): CA 57.662 57.662 57.955 -0.293 RESID 85 (Q): CB 26.440 26.440 27.823 -1.383 RESID 85 (Q): H 8.163 8.163 8.337 -0.174 RESID 86 (A): N 121.776 121.776 123.233 -1.457 RESID 86 (A): C 180.910 180.910 179.943 0.967 RESID 86 (A): CA 54.254 54.254 54.947 -0.693 RESID 86 (A): CB 17.555 17.555 17.996 -0.441 RESID 86 (A): H 7.795 7.795 8.280 -0.485 RESID 87 (L): N 118.785 118.785 121.663 -2.878 RESID 87 (L): C 176.496 176.496 178.270 -1.774 RESID 87 (L): CA 56.577 56.577 57.317 -0.740 RESID 87 (L): CB 40.946 40.946 41.553 -0.608 RESID 87 (L): H 7.916 7.916 7.700 0.216 RESID 88 (K): N 120.545 120.545 117.725 2.820 RESID 88 (K): C 177.116 177.116 178.702 -1.586 RESID 88 (K): CA 58.522 58.522 59.318 -0.796 RESID 88 (K): CB 30.562 30.562 32.127 -1.565 RESID 88 (K): H 7.909 7.909 8.245 -0.336 RESID 89 (K): N 114.600 114.600 118.935 -4.335 RESID 89 (K): C 179.007 179.007 179.117 -0.110 RESID 89 (K): CA 58.812 58.812 59.297 -0.485 RESID 89 (K): CB 31.635 31.635 32.436 -0.801 RESID 89 (K): H 6.932 6.932 7.789 -0.857 RESID 90 (V): N 110.508 110.508 118.354 -7.846 RESID 90 (V): C 178.423 178.423 177.455 0.968 RESID 90 (V): CA 63.912 63.912 64.847 -0.935 RESID 90 (V): CB 30.586 30.586 30.612 -0.026 RESID 90 (V): H 6.766 6.766 7.645 -0.879 RESID 91 (F): N 123.851 123.851 122.094 1.757 RESID 91 (F): C 177.911 177.911 175.794 2.117 RESID 91 (F): CA 61.331 61.331 61.833 -0.502 RESID 91 (F): CB 41.010 41.010 38.790 2.220 RESID 91 (F): H 8.693 8.693 8.535 0.158 RESID 92 (A): N 118.354 118.354 119.020 -0.666 RESID 92 (A): C 180.148 180.148 178.425 1.723 RESID 92 (A): CA 53.768 53.768 54.276 -0.508 RESID 92 (A): CB 17.661 17.661 18.420 -0.759 RESID 92 (A): H 8.706 8.706 7.744 0.962 RESID 93 (E): N 112.053 112.053 117.952 -5.899 RESID 93 (E): C 175.951 175.951 177.685 -1.734 RESID 93 (E): CA 55.445 55.445 57.136 -1.691 RESID 93 (E): CB 29.629 29.629 30.679 -1.050 RESID 93 (E): H 7.114 7.114 7.831 -0.717 RESID 94 (N): N 120.186 120.186 120.935 -0.749 RESID 94 (N): C 174.422 174.422 175.562 -1.140 RESID 94 (N): CA 53.611 53.611 53.840 -0.229 RESID 94 (N): CB 38.023 38.023 37.387 0.636 RESID 94 (N): H 7.249 7.249 8.630 -1.381 RESID 95 (K): N 127.094 127.094 120.976 6.118 RESID 95 (K): C 179.401 179.401 178.044 1.357 RESID 95 (K): CA 58.814 58.814 60.319 -1.505 RESID 95 (K): CB 31.138 31.138 32.154 -1.016 RESID 95 (K): H 8.649 8.649 8.554 0.095 RESID 96 (E): N 119.095 119.095 118.945 0.150 RESID 96 (E): C 179.955 179.955 179.112 0.843 RESID 96 (E): CA 59.426 59.426 59.375 0.051 RESID 96 (E): CB 28.366 28.366 29.138 -0.772 RESID 96 (E): H 7.960 7.960 8.221 -0.261 RESID 97 (I): N 122.469 122.469 119.525 2.944 RESID 97 (I): C 177.489 177.489 178.409 -0.920 RESID 97 (I): CA 65.266 65.266 65.388 -0.122 RESID 97 (I): CB 36.729 36.729 37.774 -1.045 RESID 97 (I): H 8.465 8.465 8.054 0.411 RESID 98 (Q): N 115.266 115.266 118.344 -3.078 RESID 98 (Q): C 178.476 178.476 178.136 0.340 RESID 98 (Q): CA 58.038 58.038 59.120 -1.082 RESID 98 (Q): CB 27.988 27.988 28.167 -0.179 RESID 98 (Q): H 8.023 8.023 7.535 0.488 RESID 99 (K): N 116.152 116.152 119.484 -3.332 RESID 99 (K): C 180.132 180.132 179.162 0.970 RESID 99 (K): CA 57.345 57.345 59.486 -2.141 RESID 99 (K): CB 31.020 31.020 32.400 -1.380 RESID 99 (K): H 7.548 7.548 8.229 -0.681 RESID 100 (L): N 122.371 122.371 117.730 4.641 RESID 100 (L): C 178.767 178.767 178.584 0.183 RESID 100 (L): CA 56.583 56.583 56.418 0.165 RESID 100 (L): CB 40.767 40.767 41.188 -0.421 RESID 100 (L): H 7.907 7.907 7.848 0.059 RESID 101 (A): N 119.317 119.317 122.159 -2.842 RESID 101 (A): C 177.824 177.824 179.379 -1.555 RESID 101 (A): CA 54.203 54.203 54.071 0.132 RESID 101 (A): CB 16.828 16.828 19.399 -2.571 RESID 101 (A): H 8.470 8.470 8.162 0.308 RESID 102 (E): N 112.370 112.370 117.449 -5.079 RESID 102 (E): C 178.662 178.662 177.836 0.826 RESID 102 (E): CA 57.826 57.826 59.062 -1.236 RESID 102 (E): CB 29.052 29.052 30.268 -1.216 RESID 102 (E): H 7.014 7.014 8.547 -1.533 RESID 103 (Q): N 116.027 116.027 117.988 -1.961 RESID 103 (Q): C 173.459 173.459 175.202 -1.743 RESID 103 (Q): CA 55.610 55.610 56.280 -0.670 RESID 103 (Q): CB 27.844 27.844 28.400 -0.556 RESID 103 (Q): H 8.162 8.162 7.856 0.306 RESID 104 (F): N 116.764 116.764 118.050 -1.286 RESID 104 (F): C 177.709 177.709 174.636 3.073 RESID 104 (F): CA 56.810 56.810 56.606 0.204 RESID 104 (F): CB 39.974 39.974 42.153 -2.179 RESID 104 (F): H 7.647 7.647 7.321 0.326 RESID 105 (V): N 120.752 120.752 119.223 1.529 RESID 105 (V): C 174.511 174.511 174.853 -0.342 RESID 105 (V): CA 62.808 62.808 61.861 0.947 RESID 105 (V): CB 30.646 30.646 32.569 -1.923 RESID 105 (V): H 8.932 8.932 8.320 0.612 RESID 106 (L): N 128.637 128.637 123.976 4.661 RESID 106 (L): C 175.393 175.393 175.206 0.187 RESID 106 (L): CA 53.338 53.338 54.248 -0.910 RESID 106 (L): CB 43.767 43.767 45.157 -1.390 RESID 106 (L): H 8.450 8.450 8.266 0.184 RESID 107 (L): N 123.849 123.849 120.549 3.300 RESID 107 (L): C 174.424 174.424 174.763 -0.339 RESID 107 (L): CA 53.213 53.213 54.504 -1.290 RESID 107 (L): CB 46.228 46.228 45.906 0.322 RESID 107 (L): H 8.313 8.313 8.715 -0.402 RESID 108 (N): N 124.978 124.978 120.670 4.308 RESID 108 (N): C 172.081 172.081 173.841 -1.760 RESID 108 (N): CA 51.790 51.790 52.252 -0.461 RESID 108 (N): CB 41.416 41.416 40.245 1.171 RESID 108 (N): H 9.844 9.844 8.636 1.208 RESID 109 (L): N 121.862 121.862 124.159 -2.297 RESID 109 (L): C 175.859 175.859 176.053 -0.194 RESID 109 (L): CA 52.919 52.919 54.705 -1.786 RESID 109 (L): CB 46.467 46.467 43.590 2.877 RESID 109 (L): H 8.511 8.511 7.907 0.604 RESID 110 (V): N 111.424 111.424 119.657 -8.233 RESID 110 (V): C 175.323 175.323 174.842 0.481 RESID 110 (V): CA 58.659 58.659 61.597 -2.938 RESID 110 (V): CB 30.253 30.253 31.726 -1.473 RESID 110 (V): H 8.681 8.681 8.326 0.355 RESID 111 (Y): N 124.309 124.309 121.400 2.909 RESID 111 (Y): C 174.858 174.858 174.195 0.663 RESID 111 (Y): CA 57.160 57.160 56.797 0.363 RESID 111 (Y): CB 41.452 41.452 42.166 -0.714 RESID 111 (Y): H 7.200 7.200 7.402 -0.202 RESID 112 (E): N 125.982 125.982 125.414 0.568 RESID 112 (E): C 178.110 178.110 175.638 2.472 RESID 112 (E): CA 57.273 57.273 57.721 -0.448 RESID 112 (E): CB 28.812 28.812 29.418 -0.606 RESID 112 (E): H 7.321 7.321 7.856 -0.535 RESID 113 (T): N 117.894 117.894 116.901 0.993 RESID 113 (T): C 175.758 175.758 175.000 0.758 RESID 113 (T): CA 61.621 61.621 62.719 -1.098 RESID 113 (T): CB 70.448 70.448 69.724 0.724 RESID 113 (T): H 8.256 8.256 8.401 -0.145 RESID 114 (T): N 107.131 107.131 120.348 -13.217 RESID 114 (T): C 174.674 174.674 174.142 0.532 RESID 114 (T): CA 60.840 60.840 61.108 -0.268 RESID 114 (T): CB 68.228 68.228 68.401 -0.173 RESID 114 (T): H 8.435 8.435 8.015 0.420 RESID 115 (D): N 121.256 121.256 127.258 -6.002 RESID 115 (D): C 178.268 178.268 177.658 0.610 RESID 115 (D): CA 52.811 52.811 55.505 -2.694 RESID 115 (D): CB 40.720 40.720 42.143 -1.423 RESID 115 (D): H 7.846 7.846 7.865 -0.019 RESID 116 (K): N 128.564 128.564 124.344 4.220 RESID 116 (K): C 179.359 179.359 176.447 2.912 RESID 116 (K): CA 57.462 57.462 58.391 -0.929 RESID 116 (K): CB 30.250 30.250 31.882 -1.632 RESID 116 (K): H 8.800 8.800 8.736 0.064 RESID 117 (H): N 117.867 117.867 115.929 1.938 RESID 117 (H): C 176.206 176.206 175.913 0.293 RESID 117 (H): CA 57.529 57.529 57.507 0.022 RESID 117 (H): CB 27.280 27.280 30.232 -2.952 RESID 117 (H): H 8.702 8.702 7.898 0.804 RESID 118 (L): N 113.534 113.534 121.188 -7.654 RESID 118 (L): C 176.369 176.369 175.809 0.560 RESID 118 (L): CA 53.560 53.560 56.586 -3.026 RESID 118 (L): CB 40.759 40.759 43.199 -2.440 RESID 118 (L): H 7.306 7.306 8.105 -0.799 RESID 119 (S): N 111.737 111.737 111.214 0.523 RESID 119 (S): C 174.190 174.190 172.706 1.484 RESID 119 (S): CA 55.128 55.128 55.210 -0.082 RESID 119 (S): CB 61.634 61.634 64.161 -2.527 RESID 119 (S): H 7.252 7.252 7.415 -0.163 RESID 120 (P): C 178.288 178.288 176.958 1.330 RESID 120 (P): CA 64.797 64.797 64.390 0.407 RESID 120 (P): CB 31.183 31.183 31.920 -0.737 RESID 121 (D): N 117.572 117.572 116.243 1.329 RESID 121 (D): C 175.037 175.037 178.211 -3.174 RESID 121 (D): CA 51.638 51.638 54.575 -2.937 RESID 121 (D): CB 39.655 39.655 40.490 -0.835 RESID 121 (D): H 8.883 8.883 8.379 0.504 RESID 122 (G): N 106.669 106.669 107.918 -1.249 RESID 122 (G): C 173.695 173.695 174.594 -0.899 RESID 122 (G): CA 43.375 43.375 44.993 -1.618 RESID 122 (G): H 6.948 6.948 8.195 -1.247 RESID 123 (Q): N 118.297 118.297 118.179 0.118 RESID 123 (Q): C 174.512 174.512 176.654 -2.142 RESID 123 (Q): CA 54.168 54.168 56.693 -2.525 RESID 123 (Q): CB 26.442 26.442 29.001 -2.559 RESID 123 (Q): H 8.203 8.203 7.891 0.312 RESID 124 (Y): N 117.012 117.012 120.172 -3.160 RESID 124 (Y): C 173.676 173.676 176.334 -2.658 RESID 124 (Y): CA 54.260 54.260 58.946 -4.686 RESID 124 (Y): CB 38.154 38.154 38.764 -0.610 RESID 124 (Y): H 5.919 5.919 7.561 -1.642 RESID 125 (V): N 109.046 109.046 117.256 -8.210 RESID 125 (V): C 173.584 173.584 174.433 -0.849 RESID 125 (V): CA 57.497 57.497 62.890 -5.393 RESID 125 (V): CB 34.383 34.383 29.711 4.672 RESID 125 (V): H 8.276 8.276 7.204 1.072 RESID 126 (P): C 176.439 176.439 175.764 0.675 RESID 126 (P): CA 61.711 61.711 63.501 -1.790 RESID 126 (P): CB 33.249 33.249 30.104 3.145 RESID 127 (R): N 121.468 121.468 124.817 -3.349 RESID 127 (R): C 175.561 175.561 174.952 0.609 RESID 127 (R): CA 55.356 55.356 54.006 1.350 RESID 127 (R): CB 31.219 31.219 30.584 0.635 RESID 127 (R): H 8.685 8.685 7.970 0.715 RESID 128 (I): N 127.776 127.776 123.750 4.026 RESID 128 (I): C 173.726 173.726 175.697 -1.971 RESID 128 (I): CA 60.669 60.669 61.061 -0.392 RESID 128 (I): CB 37.976 37.976 36.473 1.503 RESID 128 (I): H 9.060 9.060 8.450 0.610 RESID 129 (M): N 122.209 122.209 125.739 -3.530 RESID 129 (M): C 174.465 174.465 174.732 -0.267 RESID 129 (M): CA 50.838 50.838 55.162 -4.324 RESID 129 (M): CB 33.661 33.661 34.597 -0.936 RESID 129 (M): H 8.513 8.513 7.956 0.557 RESID 130 (F): N 117.585 117.585 117.747 -0.162 RESID 130 (F): C 175.112 175.112 175.340 -0.228 RESID 130 (F): CA 55.976 55.976 56.100 -0.124 RESID 130 (F): CB 41.078 41.078 43.160 -2.082 RESID 130 (F): H 8.538 8.538 8.353 0.185 RESID 131 (V): N 122.666 122.666 119.878 2.788 RESID 131 (V): C 174.612 174.612 175.571 -0.959 RESID 131 (V): CA 60.865 60.865 61.210 -0.345 RESID 131 (V): CB 34.108 34.108 34.193 -0.085 RESID 131 (V): H 9.863 9.863 9.167 0.696 RESID 132 (D): N 127.691 127.691 128.029 -0.338 RESID 132 (D): C 175.227 175.227 176.607 -1.380 RESID 132 (D): CA 52.633 52.633 54.947 -2.313 RESID 132 (D): CB 44.823 44.823 40.281 4.542 RESID 132 (D): H 8.397 8.397 8.561 -0.164 RESID 133 (P): C 176.032 176.032 177.558 -1.526 RESID 133 (P): CA 64.753 64.753 65.611 -0.858 RESID 133 (P): CB 31.155 31.155 31.825 -0.670 RESID 134 (S): N 110.967 110.967 112.192 -1.225 RESID 134 (S): C 175.632 175.632 174.713 0.919 RESID 134 (S): CA 59.832 59.832 58.867 0.965 RESID 134 (S): CB 63.762 63.762 63.254 0.508 RESID 134 (S): H 8.161 8.161 8.203 -0.042 RESID 135 (L): N 118.152 118.152 119.999 -1.847 RESID 135 (L): C 176.198 176.198 175.298 0.900 RESID 135 (L): CA 56.074 56.074 55.902 0.172 RESID 135 (L): CB 35.932 35.932 39.936 -4.004 RESID 135 (L): H 9.193 9.193 8.237 0.956 RESID 136 (T): N 115.651 115.651 110.911 4.740 RESID 136 (T): C 174.057 174.057 174.836 -0.779 RESID 136 (T): CA 61.580 61.580 60.043 1.537 RESID 136 (T): CB 69.849 69.849 70.136 -0.287 RESID 136 (T): H 6.989 6.989 7.538 -0.549 RESID 137 (V): N 128.649 128.649 127.748 0.901 RESID 137 (V): C 177.458 177.458 176.357 1.101 RESID 137 (V): CA 63.625 63.625 62.740 0.885 RESID 137 (V): CB 30.951 30.951 29.761 1.190 RESID 137 (V): H 8.994 8.994 9.086 -0.092 RESID 138 (R): N 128.197 128.197 127.493 0.704 RESID 138 (R): C 177.685 177.685 176.281 1.404 RESID 138 (R): CA 50.447 50.447 55.868 -5.421 RESID 138 (R): CB 24.188 24.188 28.610 -4.422 RESID 138 (R): H 9.367 9.367 8.607 0.760 RESID 139 (A): N 130.271 130.271 126.493 3.778 RESID 139 (A): C 177.749 177.749 177.646 0.103 RESID 139 (A): CA 53.022 53.022 54.375 -1.353 RESID 139 (A): CB 17.265 17.265 19.036 -1.771 RESID 139 (A): H 8.318 8.318 8.237 0.081 RESID 140 (D): N 113.430 113.430 117.155 -3.725 RESID 140 (D): C 175.448 175.448 175.693 -0.245 RESID 140 (D): CA 53.735 53.735 54.400 -0.665 RESID 140 (D): CB 38.561 38.561 39.885 -1.324 RESID 140 (D): H 9.629 9.629 8.389 1.240 RESID 141 (I): N 122.759 122.759 120.561 2.198 RESID 141 (I): C 175.076 175.076 175.115 -0.039 RESID 141 (I): CA 62.021 62.021 61.262 0.759 RESID 141 (I): CB 35.194 35.194 37.918 -2.724 RESID 141 (I): H 7.527 7.527 7.422 0.105 RESID 142 (T): N 117.199 117.199 123.816 -6.617 RESID 142 (T): C 176.229 176.229 173.864 2.365 RESID 142 (T): CA 58.802 58.802 60.429 -1.627 RESID 142 (T): CB 71.240 71.240 71.364 -0.124 RESID 142 (T): H 7.794 7.794 7.921 -0.127 RESID 143 (G): N 109.586 109.586 107.467 2.119 RESID 143 (G): C 174.709 174.709 175.108 -0.399 RESID 143 (G): CA 43.792 43.792 44.289 -0.497 RESID 143 (G): H 8.879 8.879 8.242 0.637 RESID 144 (R): N 116.047 116.047 120.700 -4.653 RESID 144 (R): C 176.906 176.906 177.817 -0.911 RESID 144 (R): CA 55.626 55.626 58.030 -2.404 RESID 144 (R): CB 29.907 29.907 30.577 -0.670 RESID 144 (R): H 8.132 8.132 8.580 -0.448 RESID 145 (Y): N 122.752 122.752 120.304 2.448 RESID 145 (Y): C 177.027 177.027 175.959 1.068 RESID 145 (Y): CA 56.834 56.834 55.924 0.910 RESID 145 (Y): CB 36.495 36.495 37.019 -0.524 RESID 145 (Y): H 8.827 8.827 8.288 0.539 RESID 146 (S): N 119.780 119.780 118.772 1.008 RESID 146 (S): C 175.287 175.287 174.909 0.378 RESID 146 (S): CA 60.280 60.280 60.417 -0.138 RESID 146 (S): CB 62.075 62.075 63.199 -1.124 RESID 146 (S): H 8.598 8.598 8.416 0.182 RESID 147 (N): N 115.945 115.945 117.680 -1.735 RESID 147 (N): C 173.978 173.978 175.872 -1.894 RESID 147 (N): CA 52.888 52.888 54.423 -1.535 RESID 147 (N): CB 36.874 36.874 38.676 -1.802 RESID 147 (N): H 8.356 8.356 8.300 0.056 RESID 148 (R): N 121.457 121.457 120.678 0.779 RESID 148 (R): C 176.648 176.648 177.690 -1.042 RESID 148 (R): CA 54.805 54.805 58.322 -3.517 RESID 148 (R): CB 29.903 29.903 31.148 -1.245 RESID 148 (R): H 6.738 6.738 8.208 -1.470 RESID 149 (L): N 125.677 125.677 120.993 4.684 RESID 149 (L): C 176.112 176.112 175.358 0.754 RESID 149 (L): CA 57.150 57.150 55.206 1.944 RESID 149 (L): CB 42.097 42.097 40.990 1.107 RESID 149 (L): H 9.922 9.922 7.922 2.000 RESID 150 (Y): N 115.012 115.012 119.483 -4.471 RESID 150 (Y): C 174.825 174.825 175.149 -0.324 RESID 150 (Y): CA 55.560 55.560 58.877 -3.317 RESID 150 (Y): CB 37.965 37.965 39.787 -1.822 RESID 150 (Y): H 8.258 8.258 7.370 0.888 RESID 151 (A): N 121.080 121.080 123.187 -2.107 RESID 151 (A): C 177.864 177.864 176.126 1.738 RESID 151 (A): CA 51.129 51.129 50.327 0.802 RESID 151 (A): CB 20.351 20.351 17.582 2.769 RESID 151 (A): H 7.482 7.482 7.617 -0.135 RESID 152 (Y): N 115.067 115.067 123.278 -8.211 RESID 152 (Y): C 174.050 174.050 175.851 -1.801 RESID 152 (Y): CA 57.671 57.671 58.967 -1.296 RESID 152 (Y): CB 41.937 41.937 36.233 5.704 RESID 152 (Y): H 6.857 6.857 8.378 -1.521 RESID 153 (E): N 122.450 122.450 123.650 -1.200 RESID 153 (E): C 176.201 176.201 176.275 -0.074 RESID 153 (E): CA 53.729 53.729 54.644 -0.915 RESID 153 (E): CB 28.636 28.636 29.718 -1.082 RESID 153 (E): H 9.536 9.536 8.334 1.202 RESID 154 (P): C 176.899 176.899 175.853 1.046 RESID 154 (P): CA 65.756 65.756 64.682 1.074 RESID 154 (P): CB 30.755 30.755 31.776 -1.021 RESID 155 (A): N 114.498 114.498 115.372 -0.874 RESID 155 (A): C 178.871 178.871 177.134 1.737 RESID 155 (A): CA 52.672 52.672 51.370 1.302 RESID 155 (A): CB 17.901 17.901 19.255 -1.354 RESID 155 (A): H 7.732 7.732 7.822 -0.090 RESID 156 (D): N 117.305 117.305 120.406 -3.101 RESID 156 (D): C 177.113 177.113 177.469 -0.356 RESID 156 (D): CA 54.375 54.375 55.449 -1.074 RESID 156 (D): CB 41.607 41.607 41.045 0.562 RESID 156 (D): H 8.502 8.502 8.174 0.328 RESID 157 (T): N 111.209 111.209 111.559 -0.350 RESID 157 (T): C 176.398 176.398 176.244 0.154 RESID 157 (T): CA 66.146 66.146 65.321 0.825 RESID 157 (T): CB 67.291 67.291 68.541 -1.250 RESID 157 (T): H 7.417 7.417 8.240 -0.823 RESID 158 (A): N 123.521 123.521 125.153 -1.632 RESID 158 (A): C 180.369 180.369 179.172 1.197 RESID 158 (A): CA 55.003 55.003 55.224 -0.221 RESID 158 (A): CB 16.650 16.650 18.219 -1.569 RESID 158 (A): H 8.625 8.625 7.495 1.130 RESID 159 (L): N 121.062 121.062 119.839 1.223 RESID 159 (L): C 178.678 178.678 178.978 -0.300 RESID 159 (L): CA 56.880 56.880 57.294 -0.414 RESID 159 (L): CB 40.857 40.857 40.923 -0.066 RESID 159 (L): H 7.431 7.431 8.117 -0.686 RESID 160 (L): N 119.561 119.561 121.299 -1.738 RESID 160 (L): C 178.508 178.508 178.784 -0.276 RESID 160 (L): CA 57.947 57.947 58.411 -0.464 RESID 160 (L): CB 39.786 39.786 41.505 -1.719 RESID 160 (L): H 8.436 8.436 7.764 0.672 RESID 161 (L): N 119.747 119.747 118.980 0.767 RESID 161 (L): C 179.246 179.246 179.259 -0.013 RESID 161 (L): CA 57.917 57.917 58.168 -0.251 RESID 161 (L): CB 41.010 41.010 40.205 0.805 RESID 161 (L): H 8.101 8.101 8.678 -0.577 RESID 162 (D): N 118.731 118.731 119.496 -0.765 RESID 162 (D): C 179.621 179.621 178.870 0.751 RESID 162 (D): CA 57.219 57.219 57.461 -0.242 RESID 162 (D): CB 39.870 39.870 40.731 -0.861 RESID 162 (D): H 7.865 7.865 8.362 -0.497 RESID 163 (N): N 121.966 121.966 118.163 3.803 RESID 163 (N): C 177.513 177.513 177.525 -0.012 RESID 163 (N): CA 54.064 54.064 56.183 -2.119 RESID 163 (N): CB 36.187 36.187 38.607 -2.420 RESID 163 (N): H 8.714 8.714 8.445 0.269 RESID 164 (M): N 122.224 122.224 119.506 2.718 RESID 164 (M): C 178.663 178.663 178.347 0.316 RESID 164 (M): CA 59.059 59.059 59.815 -0.756 RESID 164 (M): CB 33.742 33.742 32.665 1.077 RESID 164 (M): H 8.694 8.694 8.098 0.596 RESID 165 (K): N 116.977 116.977 118.098 -1.121 RESID 165 (K): C 180.385 180.385 178.838 1.547 RESID 165 (K): CA 60.025 60.025 59.600 0.425 RESID 165 (K): CB 30.867 30.867 32.081 -1.214 RESID 165 (K): H 7.753 7.753 8.608 -0.855 RESID 166 (K): N 120.316 120.316 118.516 1.800 RESID 166 (K): C 179.593 179.593 178.869 0.724 RESID 166 (K): CA 59.679 59.679 58.716 0.963 RESID 166 (K): CB 31.918 31.918 32.311 -0.393 RESID 166 (K): H 7.918 7.918 8.099 -0.181 RESID 167 (A): N 122.128 122.128 123.195 -1.067 RESID 167 (A): C 177.994 177.994 178.829 -0.835 RESID 167 (A): CA 53.695 53.695 54.430 -0.735 RESID 167 (A): CB 17.347 17.347 18.441 -1.094 RESID 167 (A): H 7.795 7.795 8.058 -0.263 RESID 168 (L): N 113.535 113.535 112.397 1.138 RESID 168 (L): C 177.695 177.695 176.270 1.425 RESID 168 (L): CA 55.413 55.413 55.407 0.006 RESID 168 (L): CB 41.048 41.048 40.674 0.374 RESID 168 (L): H 7.004 7.004 7.501 -0.497 RESID 169 (K): N 122.848 122.848 120.455 2.393 RESID 169 (K): C 174.639 174.639 175.875 -1.236 RESID 169 (K): CA 54.990 54.990 55.230 -0.240 RESID 169 (K): CB 28.705 28.705 33.581 -4.876 RESID 169 (K): H 7.184 7.184 7.300 -0.116 RESID 170 (L): N 120.223 120.223 123.625 -3.402 RESID 170 (L): C 178.839 178.839 177.548 1.291 RESID 170 (L): CA 54.406 54.406 55.254 -0.848 RESID 170 (L): CB 39.889 39.889 42.682 -2.793 RESID 170 (L): H 7.300 7.300 8.471 -1.171 RESID 171 (L): N 119.810 119.810 114.506 5.304 RESID 171 (L): C 178.609 178.609 176.964 1.645 RESID 171 (L): CA 55.289 55.289 54.847 0.442 RESID 171 (L): CB 40.676 40.676 42.865 -2.189 RESID 171 (L): H 8.608 8.608 8.106 0.502 RESID 172 (K): N 120.729 120.729 121.078 -0.349 RESID 172 (K): C 176.728 176.728 175.685 1.043 RESID 172 (K): CA 55.451 55.451 55.708 -0.257 RESID 172 (K): CB 31.752 31.752 34.614 -2.862 RESID 172 (K): H 8.450 8.450 7.615 0.835 RESID 173 (T): N 116.281 116.281 111.897 4.384 RESID 173 (T): C 174.592 174.592 175.602 -1.010 RESID 173 (T): CA 61.468 61.468 62.186 -0.718 RESID 173 (T): CB 69.237 69.237 69.045 0.192 RESID 173 (T): H 8.086 8.086 8.148 -0.062 RESID 174 (E): N 123.493 123.493 120.698 2.795 RESID 174 (E): C 175.505 175.505 176.179 -0.674 RESID 174 (E): CA 55.752 55.752 57.081 -1.329 RESID 174 (E): CB 29.506 29.506 30.132 -0.626 RESID 174 (E): H 8.277 8.277 8.758 -0.481 N HA C CA CB H RESID 42 (Q): 2.717 ----- 2.766 1.595 0.837 0.619 RESID 43 (T): -2.935 ----- -0.923 -3.235 1.034 -0.242 RESID 44 (L): -10.538 ----- 0.716 -1.375 1.048 -1.487 RESID 45 (S): -0.055 ----- -0.473 -1.226 1.696 0.681 RESID 46 (R): -6.405 ----- -0.639 -0.933 -2.486 -0.736 RESID 47 (G): -1.846 ----- 3.190 0.294 ----- -0.016 RESID 48 (W): 0.668 ----- -1.090 1.975 -1.162 -0.402 RESID 49 (G): -5.730 ----- 2.576 4.003 ----- -0.462 RESID 50 (D): 12.213 ----- 0.496 1.500 -1.526 1.395 RESID 51 (Q): 0.407 ----- -0.135 -0.552 -3.353 0.677 RESID 52 (L): 2.617 ----- 0.436 -2.882 -0.789 -0.690 RESID 53 (I): 3.158 ----- 1.968 0.604 -5.245 0.602 RESID 54 (W): 6.721 ----- 0.509 0.310 1.679 1.682 RESID 55 (T): 1.473 ----- -0.941 0.081 -0.259 0.634 RESID 56 (Q): 1.802 ----- 0.730 3.839 -3.122 0.864 RESID 57 (T): -13.162 ----- 0.200 -5.175 3.087 -1.430 RESID 58 (Y): -3.525 ----- -0.432 -3.839 -0.585 0.594 RESID 59 (E): -0.988 ----- 0.135 -0.065 -2.080 1.067 RESID 60 (E): 1.412 ----- -0.775 -1.571 0.000 -1.505 RESID 61 (A): 2.035 ----- -0.162 -0.181 -0.192 0.085 RESID 62 (L): -1.055 ----- -0.368 -0.607 -0.848 0.517 RESID 63 (Y): -1.073 ----- 1.732 -1.744 -1.000 -1.819 RESID 64 (K): 2.248 ----- 0.790 -0.300 -0.458 0.725 RESID 65 (S): 3.457 ----- 0.030 -1.057 0.232 0.653 RESID 66 (K): -3.388 ----- 0.799 -0.108 -0.566 -0.488 RESID 67 (T): -2.957 ----- 0.581 -0.910 0.451 -0.106 RESID 68 (S): -0.198 ----- 1.647 0.797 0.512 0.331 RESID 69 (N): 2.906 ----- -0.889 -0.796 0.292 -0.127 RESID 70 (K): -0.687 ----- -0.512 -0.349 -1.164 0.126 RESID 71 (P): ----- ----- -3.780 -1.559 -1.326 ----- RESID 72 (L): -2.050 ----- -0.328 -1.550 -0.874 -0.135 RESID 73 (M): 3.911 ----- -2.095 0.795 0.442 0.077 RESID 74 (I): 5.211 ----- 0.930 -0.966 0.216 -0.264 RESID 75 (I): -0.623 ----- 0.159 -0.844 1.972 -0.282 RESID 76 (H): -0.716 ----- 1.075 -0.183 -0.624 0.924 RESID 77 (H): -0.053 ----- -1.256 -0.091 1.580 1.741 RESID 78 (L): -0.880 ----- 2.936 -0.083 0.436 -0.765 RESID 79 (D): 7.033 ----- 1.371 2.789 -1.730 0.223 RESID 80 (E): -4.204 ----- -0.912 -1.749 -1.896 1.008 RESID 81 (C): 5.977 ----- 1.755 0.204 1.776 -0.800 RESID 82 (P): ----- ----- 3.182 -0.891 ----- ----- RESID 83 (H): 8.463 ----- 1.769 -1.259 -0.763 0.503 RESID 84 (S): 14.980 ----- -0.644 1.948 1.907 3.485 RESID 85 (Q): -1.062 ----- 0.224 -0.293 -1.383 -0.174 RESID 86 (A): -1.457 ----- 0.967 -0.693 -0.441 -0.485 RESID 87 (L): -2.878 ----- -1.774 -0.740 -0.608 0.216 RESID 88 (K): 2.820 ----- -1.586 -0.796 -1.565 -0.336 RESID 89 (K): -4.335 ----- -0.110 -0.485 -0.801 -0.857 RESID 90 (V): -7.846 ----- 0.968 -0.935 -0.026 -0.879 RESID 91 (F): 1.757 ----- 2.117 -0.502 2.220 0.158 RESID 92 (A): -0.666 ----- 1.723 -0.508 -0.759 0.962 RESID 93 (E): -5.899 ----- -1.734 -1.691 -1.050 -0.717 RESID 94 (N): -0.749 ----- -1.140 -0.229 0.636 -1.381 RESID 95 (K): 6.118 ----- 1.357 -1.505 -1.016 0.095 RESID 96 (E): 0.150 ----- 0.843 0.051 -0.772 -0.261 RESID 97 (I): 2.944 ----- -0.920 -0.122 -1.045 0.411 RESID 98 (Q): -3.078 ----- 0.340 -1.082 -0.179 0.488 RESID 99 (K): -3.332 ----- 0.970 -2.141 -1.380 -0.681 RESID 100 (L): 4.641 ----- 0.183 0.165 -0.421 0.059 RESID 101 (A): -2.842 ----- -1.555 0.132 -2.571 0.308 RESID 102 (E): -5.079 ----- 0.826 -1.236 -1.216 -1.533 RESID 103 (Q): -1.961 ----- -1.743 -0.670 -0.556 0.306 RESID 104 (F): -1.286 ----- 3.073 0.204 -2.179 0.326 RESID 105 (V): 1.529 ----- -0.342 0.947 -1.923 0.612 RESID 106 (L): 4.661 ----- 0.187 -0.910 -1.390 0.184 RESID 107 (L): 3.300 ----- -0.339 -1.290 0.322 -0.402 RESID 108 (N): 4.308 ----- -1.760 -0.461 1.171 1.208 RESID 109 (L): -2.297 ----- -0.194 -1.786 2.877 0.604 RESID 110 (V): -8.233 ----- 0.481 -2.938 -1.473 0.355 RESID 111 (Y): 2.909 ----- 0.663 0.363 -0.714 -0.202 RESID 112 (E): 0.568 ----- 2.472 -0.448 -0.606 -0.535 RESID 113 (T): 0.993 ----- 0.758 -1.098 0.724 -0.145 RESID 114 (T): -13.217 ----- 0.532 -0.268 -0.173 0.420 RESID 115 (D): -6.002 ----- 0.610 -2.694 -1.423 -0.019 RESID 116 (K): 4.220 ----- 2.912 -0.929 -1.632 0.064 RESID 117 (H): 1.938 ----- 0.293 0.022 -2.952 0.804 RESID 118 (L): -7.654 ----- 0.560 -3.026 -2.440 -0.799 RESID 119 (S): 0.523 ----- 1.484 -0.082 -2.527 -0.163 RESID 120 (P): ----- ----- 1.330 0.407 -0.737 ----- RESID 121 (D): 1.329 ----- -3.174 -2.937 -0.835 0.504 RESID 122 (G): -1.249 ----- -0.899 -1.618 ----- -1.247 RESID 123 (Q): 0.118 ----- -2.142 -2.525 -2.559 0.312 RESID 124 (Y): -3.160 ----- -2.658 -4.686 -0.610 -1.642 RESID 125 (V): -8.210 ----- -0.849 -5.393 4.672 1.072 RESID 126 (P): ----- ----- 0.675 -1.790 3.145 ----- RESID 127 (R): -3.349 ----- 0.609 1.350 0.635 0.715 RESID 128 (I): 4.026 ----- -1.971 -0.392 1.503 0.610 RESID 129 (M): -3.530 ----- -0.267 -4.324 -0.936 0.557 RESID 130 (F): -0.162 ----- -0.228 -0.124 -2.082 0.185 RESID 131 (V): 2.788 ----- -0.959 -0.345 -0.085 0.696 RESID 132 (D): -0.338 ----- -1.380 -2.313 4.542 -0.164 RESID 133 (P): ----- ----- -1.526 -0.858 -0.670 ----- RESID 134 (S): -1.225 ----- 0.919 0.965 0.508 -0.042 RESID 135 (L): -1.847 ----- 0.900 0.172 -4.004 0.956 RESID 136 (T): 4.740 ----- -0.779 1.537 -0.287 -0.549 RESID 137 (V): 0.901 ----- 1.101 0.885 1.190 -0.092 RESID 138 (R): 0.704 ----- 1.404 -5.421 -4.422 0.760 RESID 139 (A): 3.778 ----- 0.103 -1.353 -1.771 0.081 RESID 140 (D): -3.725 ----- -0.245 -0.665 -1.324 1.240 RESID 141 (I): 2.198 ----- -0.039 0.759 -2.724 0.105 RESID 142 (T): -6.617 ----- 2.365 -1.627 -0.124 -0.127 RESID 143 (G): 2.119 ----- -0.399 -0.497 ----- 0.637 RESID 144 (R): -4.653 ----- -0.911 -2.404 -0.670 -0.448 RESID 145 (Y): 2.448 ----- 1.068 0.910 -0.524 0.539 RESID 146 (S): 1.008 ----- 0.378 -0.138 -1.124 0.182 RESID 147 (N): -1.735 ----- -1.894 -1.535 -1.802 0.056 RESID 148 (R): 0.779 ----- -1.042 -3.517 -1.245 -1.470 RESID 149 (L): 4.684 ----- 0.754 1.944 1.107 2.000 RESID 150 (Y): -4.471 ----- -0.324 -3.317 -1.822 0.888 RESID 151 (A): -2.107 ----- 1.738 0.802 2.769 -0.135 RESID 152 (Y): -8.211 ----- -1.801 -1.296 5.704 -1.521 RESID 153 (E): -1.200 ----- -0.074 -0.915 -1.082 1.202 RESID 154 (P): ----- ----- 1.046 1.074 -1.021 ----- RESID 155 (A): -0.874 ----- 1.737 1.302 -1.354 -0.090 RESID 156 (D): -3.101 ----- -0.356 -1.074 0.562 0.328 RESID 157 (T): -0.350 ----- 0.154 0.825 -1.250 -0.823 RESID 158 (A): -1.632 ----- 1.197 -0.221 -1.569 1.130 RESID 159 (L): 1.223 ----- -0.300 -0.414 -0.066 -0.686 RESID 160 (L): -1.738 ----- -0.276 -0.464 -1.719 0.672 RESID 161 (L): 0.767 ----- -0.013 -0.251 0.805 -0.577 RESID 162 (D): -0.765 ----- 0.751 -0.242 -0.861 -0.497 RESID 163 (N): 3.803 ----- -0.012 -2.119 -2.420 0.269 RESID 164 (M): 2.718 ----- 0.316 -0.756 1.077 0.596 RESID 165 (K): -1.121 ----- 1.547 0.425 -1.214 -0.855 RESID 166 (K): 1.800 ----- 0.724 0.963 -0.393 -0.181 RESID 167 (A): -1.067 ----- -0.835 -0.735 -1.094 -0.263 RESID 168 (L): 1.138 ----- 1.425 0.006 0.374 -0.497 RESID 169 (K): 2.393 ----- -1.236 -0.240 -4.876 -0.116 RESID 170 (L): -3.402 ----- 1.291 -0.848 -2.793 -1.171 RESID 171 (L): 5.304 ----- 1.645 0.442 -2.189 0.502 RESID 172 (K): -0.349 ----- 1.043 -0.257 -2.862 0.835 RESID 173 (T): 4.384 ----- -1.010 -0.718 0.192 -0.062 RESID 174 (E): 2.795 ----- -0.674 -1.329 -0.626 -0.481 DATA CS_STAT_INFO N RMS: 4.265 ppm Count: 127 Average Difference: 0.176 +/- 4.278 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.329 ppm Count: 134 Average Difference: -0.195 +/- 1.319 ppm DATA CS_STAT_INFO CA RMS: 1.691 ppm Count: 134 Average Difference: 0.665 +/- 1.561 ppm DATA CS_STAT_INFO CB RMS: 1.811 ppm Count: 129 Average Difference: 0.540 +/- 1.735 ppm DATA CS_STAT_INFO HN RMS: 0.814 ppm Count: 127 Average Difference: -0.074 +/- 0.814 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 41 (P): C 177.082 177.082 176.164 0.918 RESID 41 (P): CA 62.552 62.552 63.797 -1.245 RESID 41 (P): CB 31.250 31.250 31.890 -0.640 RESID 42 (Q): N 120.179 120.179 117.815 2.364 RESID 42 (Q): C 177.981 177.981 175.287 2.694 RESID 42 (Q): CA 56.032 56.032 54.513 1.519 RESID 42 (Q): CB 30.915 30.915 30.607 0.308 RESID 42 (Q): H 8.364 8.364 7.662 0.702 RESID 43 (T): N 114.869 114.869 117.487 -2.618 RESID 43 (T): C 175.020 175.020 176.364 -1.344 RESID 43 (T): CA 59.007 59.007 62.055 -3.048 RESID 43 (T): CB 70.140 70.140 69.455 0.685 RESID 43 (T): H 8.350 8.350 8.546 -0.196 RESID 44 (L): N 118.668 118.668 128.893 -10.225 RESID 44 (L): C 178.673 178.673 178.050 0.623 RESID 44 (L): CA 56.229 56.229 57.355 -1.126 RESID 44 (L): CB 41.446 41.446 40.458 0.988 RESID 44 (L): H 7.370 7.370 8.724 -1.354 RESID 45 (S): N 112.616 112.616 112.525 0.091 RESID 45 (S): C 174.912 174.912 175.246 -0.334 RESID 45 (S): CA 58.310 58.310 59.000 -0.690 RESID 45 (S): CB 64.467 64.467 63.050 1.417 RESID 45 (S): H 8.783 8.783 8.041 0.742 RESID 46 (R): N 109.560 109.560 116.669 -7.109 RESID 46 (R): C 174.775 174.775 175.723 -0.948 RESID 46 (R): CA 57.196 57.196 58.313 -1.117 RESID 46 (R): CB 26.615 26.615 29.266 -2.651 RESID 46 (R): H 7.608 7.608 8.125 -0.517 RESID 47 (G): N 102.730 102.730 103.550 -0.820 RESID 47 (G): C 175.372 175.372 173.959 1.413 RESID 47 (G): CA 44.588 44.588 44.390 0.198 RESID 47 (G): H 7.511 7.511 7.764 -0.253 RESID 48 (W): N 121.740 121.740 124.041 -2.301 RESID 48 (W): C 176.507 176.507 177.039 -0.532 RESID 48 (W): CA 59.620 59.620 58.568 1.052 RESID 48 (W): CB 28.558 28.558 29.951 -1.393 RESID 48 (W): H 7.825 7.825 8.891 -1.066 RESID 49 (G): N 101.240 101.240 106.881 -5.641 RESID 49 (G): C 176.293 176.293 173.668 2.625 RESID 49 (G): CA 48.517 48.517 44.782 3.735 RESID 49 (G): H 7.528 7.528 8.182 -0.654 RESID 50 (D): N 130.670 130.670 119.622 11.048 RESID 50 (D): C 177.113 177.113 176.838 0.275 RESID 50 (D): CA 57.501 57.501 55.602 1.899 RESID 50 (D): CB 39.458 39.458 40.785 -1.327 RESID 50 (D): H 9.473 9.473 8.300 1.173 RESID 51 (Q): N 116.513 116.513 117.275 -0.762 RESID 51 (Q): C 175.548 175.548 175.519 0.029 RESID 51 (Q): CA 55.057 55.057 55.858 -0.802 RESID 51 (Q): CB 26.916 26.916 30.089 -3.173 RESID 51 (Q): H 8.765 8.765 7.880 0.885 RESID 52 (L): N 120.429 120.429 118.985 1.444 RESID 52 (L): C 175.291 175.291 174.920 0.371 RESID 52 (L): CA 52.872 52.872 55.641 -2.769 RESID 52 (L): CB 41.335 41.335 42.257 -0.922 RESID 52 (L): H 7.292 7.292 7.978 -0.686 RESID 53 (I): N 118.709 118.709 115.678 3.031 RESID 53 (I): C 176.343 176.343 174.383 1.960 RESID 53 (I): CA 59.297 59.297 59.715 -0.417 RESID 53 (I): CB 35.455 35.455 40.643 -5.188 RESID 53 (I): H 8.273 8.273 8.045 0.228 RESID 54 (W): N 130.785 130.785 126.316 4.469 RESID 54 (W): C 176.626 176.626 176.103 0.523 RESID 54 (W): CA 56.104 56.104 56.692 -0.588 RESID 54 (W): CB 30.536 30.536 28.794 1.742 RESID 54 (W): H 9.483 9.483 8.752 0.731 RESID 55 (T): N 117.137 117.137 119.768 -2.631 RESID 55 (T): C 173.318 173.318 173.782 -0.464 RESID 55 (T): CA 61.975 61.975 62.495 -0.520 RESID 55 (T): CB 69.738 69.738 69.817 -0.079 RESID 55 (T): H 8.818 8.818 8.278 0.540 RESID 56 (Q): N 124.248 124.248 122.168 2.080 RESID 56 (Q): C 175.566 175.566 174.492 1.074 RESID 56 (Q): CA 59.182 59.182 55.453 3.729 RESID 56 (Q): CB 28.699 28.699 31.568 -2.869 RESID 56 (Q): H 9.286 9.286 8.486 0.800 RESID 57 (T): N 102.859 102.859 115.238 -12.379 RESID 57 (T): C 174.797 174.797 174.656 0.141 RESID 57 (T): CA 57.913 57.913 63.095 -5.182 RESID 57 (T): CB 72.144 72.144 69.035 3.109 RESID 57 (T): H 7.191 7.191 8.506 -1.315 RESID 58 (Y): N 123.004 123.004 126.338 -3.334 RESID 58 (Y): C 176.917 176.917 177.291 -0.374 RESID 58 (Y): CA 58.838 58.838 62.823 -3.985 RESID 58 (Y): CB 37.955 37.955 38.508 -0.553 RESID 58 (Y): H 9.563 9.563 9.050 0.513 RESID 59 (E): N 116.310 116.310 117.279 -0.969 RESID 59 (E): C 179.450 179.450 179.380 0.070 RESID 59 (E): CA 59.779 59.779 59.934 -0.155 RESID 59 (E): CB 26.475 26.475 28.596 -2.121 RESID 59 (E): H 9.964 9.964 8.918 1.046 RESID 60 (E): N 121.906 121.906 120.285 1.621 RESID 60 (E): C 177.636 177.636 178.396 -0.760 RESID 60 (E): CA 57.738 57.738 59.368 -1.630 RESID 60 (E): CB 28.894 28.894 28.894 0.000 RESID 60 (E): H 7.176 7.176 8.711 -1.535 RESID 61 (A): N 122.967 122.967 120.833 2.134 RESID 61 (A): C 179.565 179.565 179.701 -0.136 RESID 61 (A): CA 54.974 54.974 55.133 -0.159 RESID 61 (A): CB 18.007 18.007 18.219 -0.212 RESID 61 (A): H 8.211 8.211 8.117 0.094 RESID 62 (L): N 117.697 117.697 118.829 -1.132 RESID 62 (L): C 178.879 178.879 179.288 -0.409 RESID 62 (L): CA 57.046 57.046 57.516 -0.470 RESID 62 (L): CB 40.927 40.927 41.752 -0.825 RESID 62 (L): H 8.423 8.423 7.798 0.625 RESID 63 (Y): N 118.808 118.808 120.085 -1.277 RESID 63 (Y): C 179.740 179.740 177.925 1.815 RESID 63 (Y): CA 61.096 61.096 62.927 -1.831 RESID 63 (Y): CB 37.014 37.014 38.054 -1.040 RESID 63 (Y): H 6.951 6.951 8.754 -1.803 RESID 64 (K): N 120.900 120.900 118.824 2.076 RESID 64 (K): C 179.820 179.820 179.141 0.679 RESID 64 (K): CA 58.815 58.815 58.896 -0.081 RESID 64 (K): CB 31.538 31.538 31.814 -0.276 RESID 64 (K): H 8.789 8.789 8.094 0.695 RESID 65 (S): N 118.160 118.160 114.495 3.665 RESID 65 (S): C 176.913 176.913 176.797 0.116 RESID 65 (S): CA 61.094 61.094 61.763 -0.669 RESID 65 (S): CB 63.219 63.219 62.937 0.283 RESID 65 (S): H 8.547 8.547 7.883 0.664 RESID 66 (K): N 117.215 117.215 121.989 -4.774 RESID 66 (K): C 180.181 180.181 179.573 0.608 RESID 66 (K): CA 58.686 58.686 58.554 0.132 RESID 66 (K): CB 31.286 31.286 32.015 -0.729 RESID 66 (K): H 8.027 8.027 8.296 -0.269 RESID 67 (T): N 109.818 109.818 111.791 -1.973 RESID 67 (T): C 176.580 176.580 176.429 0.151 RESID 67 (T): CA 64.458 64.458 65.220 -0.762 RESID 67 (T): CB 68.750 68.750 68.616 0.134 RESID 67 (T): H 7.855 7.855 7.949 -0.094 RESID 68 (S): N 115.227 115.227 115.409 -0.182 RESID 68 (S): C 174.922 174.922 173.266 1.656 RESID 68 (S): CA 58.781 58.781 58.424 0.357 RESID 68 (S): CB 64.416 64.416 63.892 0.523 RESID 68 (S): H 7.970 7.970 7.693 0.277 RESID 69 (N): N 121.291 121.291 118.231 3.060 RESID 69 (N): C 173.476 173.476 174.296 -0.820 RESID 69 (N): CA 53.879 53.879 54.622 -0.743 RESID 69 (N): CB 37.874 37.874 37.482 0.392 RESID 69 (N): H 8.047 8.047 8.115 -0.068 RESID 70 (K): N 117.181 117.181 118.322 -1.141 RESID 70 (K): C 173.628 173.628 173.965 -0.337 RESID 70 (K): CA 52.978 52.978 53.098 -0.120 RESID 70 (K): CB 32.954 32.954 34.115 -1.161 RESID 70 (K): H 7.593 7.593 7.381 0.212 RESID 71 (P): C 172.506 172.506 176.062 -3.556 RESID 71 (P): CA 61.842 61.842 63.008 -1.166 RESID 71 (P): CB 31.036 31.036 32.229 -1.193 RESID 72 (L): N 122.686 122.686 126.256 -3.570 RESID 72 (L): C 174.764 174.764 175.279 -0.515 RESID 72 (L): CA 52.206 52.206 53.818 -1.612 RESID 72 (L): CB 43.927 43.927 44.608 -0.681 RESID 72 (L): H 8.907 8.907 8.966 -0.059 RESID 73 (M): N 128.570 128.570 124.684 3.886 RESID 73 (M): C 172.821 172.821 174.876 -2.055 RESID 73 (M): CA 54.285 54.285 53.465 0.820 RESID 73 (M): CB 34.353 34.353 33.870 0.484 RESID 73 (M): H 8.953 8.953 8.848 0.105 RESID 74 (I): N 123.777 123.777 118.464 5.313 RESID 74 (I): C 175.426 175.426 174.424 1.002 RESID 74 (I): CA 59.032 59.032 59.984 -0.952 RESID 74 (I): CB 39.420 39.420 39.224 0.196 RESID 74 (I): H 8.723 8.723 8.958 -0.235 RESID 75 (I): N 126.599 126.599 127.148 -0.549 RESID 75 (I): C 175.404 175.404 175.226 0.178 RESID 75 (I): CA 59.953 59.953 60.733 -0.781 RESID 75 (I): CB 38.907 38.907 37.003 1.904 RESID 75 (I): H 8.579 8.579 8.823 -0.244 RESID 76 (H): N 128.289 128.289 129.055 -0.766 RESID 76 (H): C 174.829 174.829 173.768 1.061 RESID 76 (H): CA 55.881 55.881 56.127 -0.246 RESID 76 (H): CB 28.547 28.547 29.191 -0.644 RESID 76 (H): H 9.162 9.162 8.171 0.991 RESID 77 (H): N 120.585 120.585 120.960 -0.375 RESID 77 (H): C 171.293 171.293 172.829 -1.536 RESID 77 (H): CA 54.323 54.323 54.209 0.114 RESID 77 (H): CB 33.828 33.828 32.465 1.363 RESID 77 (H): H 8.874 8.874 7.254 1.620 RESID 78 (L): N 114.371 114.371 116.181 -1.810 RESID 78 (L): C 178.219 178.219 175.605 2.614 RESID 78 (L): CA 53.682 53.682 54.062 -0.380 RESID 78 (L): CB 45.615 45.615 44.778 0.838 RESID 78 (L): H 7.179 7.179 7.987 -0.808 RESID 79 (D): N 123.175 123.175 116.590 6.585 RESID 79 (D): C 178.234 178.234 176.165 2.069 RESID 79 (D): CA 57.048 57.048 54.027 3.021 RESID 79 (D): CB 40.117 40.117 41.705 -1.588 RESID 79 (D): H 8.724 8.724 8.488 0.236 RESID 80 (E): N 115.392 115.392 119.046 -3.654 RESID 80 (E): C 175.390 175.390 176.269 -0.879 RESID 80 (E): CA 56.149 56.149 57.781 -1.632 RESID 80 (E): CB 27.750 27.750 29.544 -1.794 RESID 80 (E): H 9.132 9.132 8.223 0.909 RESID 81 (C): N 125.617 125.617 119.013 6.604 RESID 81 (C): C 175.696 175.696 173.597 2.099 RESID 81 (C): CA 55.858 55.858 56.454 -0.596 RESID 81 (C): CB 29.724 29.724 28.843 0.881 RESID 81 (C): H 7.138 7.138 7.824 -0.686 RESID 82 (P): C 180.699 180.699 177.827 2.872 RESID 82 (P): CA 64.034 64.034 64.750 -0.716 RESID 83 (H): N 125.288 125.288 116.270 9.018 RESID 83 (H): C 179.864 179.864 178.041 1.823 RESID 83 (H): CA 58.718 58.718 60.160 -1.442 RESID 83 (H): CB 28.738 28.738 29.204 -0.466 RESID 83 (H): H 8.800 8.800 8.006 0.794 RESID 84 (S): N 129.791 129.791 114.500 15.291 RESID 84 (S): C 175.786 175.786 176.507 -0.721 RESID 84 (S): CA 63.396 63.396 61.590 1.806 RESID 84 (S): CB 64.599 64.599 62.709 1.890 RESID 84 (S): H 11.465 11.465 8.072 3.393 RESID 85 (Q): N 117.882 117.882 119.012 -1.130 RESID 85 (Q): C 178.630 178.630 178.623 0.007 RESID 85 (Q): CA 57.662 57.662 58.097 -0.435 RESID 85 (Q): CB 26.440 26.440 27.816 -1.376 RESID 85 (Q): H 8.163 8.163 8.154 0.009 RESID 86 (A): N 121.776 121.776 123.027 -1.251 RESID 86 (A): C 180.910 180.910 179.976 0.934 RESID 86 (A): CA 54.254 54.254 54.859 -0.605 RESID 86 (A): CB 17.555 17.555 18.056 -0.501 RESID 86 (A): H 7.795 7.795 8.289 -0.494 RESID 87 (L): N 118.785 118.785 121.634 -2.849 RESID 87 (L): C 176.496 176.496 178.223 -1.727 RESID 87 (L): CA 56.577 56.577 57.321 -0.744 RESID 87 (L): CB 40.946 40.946 41.601 -0.655 RESID 87 (L): H 7.916 7.916 7.729 0.187 RESID 88 (K): N 120.545 120.545 117.743 2.802 RESID 88 (K): C 177.116 177.116 178.700 -1.584 RESID 88 (K): CA 58.522 58.522 59.312 -0.790 RESID 88 (K): CB 30.562 30.562 32.144 -1.582 RESID 88 (K): H 7.909 7.909 8.223 -0.314 RESID 89 (K): N 114.600 114.600 118.879 -4.279 RESID 89 (K): C 179.007 179.007 179.103 -0.096 RESID 89 (K): CA 58.812 58.812 59.303 -0.491 RESID 89 (K): CB 31.635 31.635 32.508 -0.873 RESID 89 (K): H 6.932 6.932 7.682 -0.750 RESID 90 (V): N 110.508 110.508 117.587 -7.079 RESID 90 (V): C 178.423 178.423 177.486 0.937 RESID 90 (V): CA 63.912 63.912 65.425 -1.513 RESID 90 (V): CB 30.586 30.586 31.359 -0.773 RESID 90 (V): H 6.766 6.766 7.574 -0.808 RESID 91 (F): N 123.851 123.851 121.839 2.012 RESID 91 (F): C 177.911 177.911 175.911 2.000 RESID 91 (F): CA 61.331 61.331 61.592 -0.260 RESID 91 (F): CB 41.010 41.010 39.053 1.957 RESID 91 (F): H 8.693 8.693 8.521 0.172 RESID 92 (A): N 118.354 118.354 119.057 -0.703 RESID 92 (A): C 180.148 180.148 178.432 1.716 RESID 92 (A): CA 53.768 53.768 54.261 -0.493 RESID 92 (A): CB 17.661 17.661 18.430 -0.769 RESID 92 (A): H 8.706 8.706 7.723 0.983 RESID 93 (E): N 112.053 112.053 118.020 -5.967 RESID 93 (E): C 175.951 175.951 177.690 -1.739 RESID 93 (E): CA 55.445 55.445 57.164 -1.719 RESID 93 (E): CB 29.629 29.629 30.648 -1.019 RESID 93 (E): H 7.114 7.114 7.816 -0.702 RESID 94 (N): N 120.186 120.186 120.845 -0.659 RESID 94 (N): C 174.422 174.422 175.587 -1.165 RESID 94 (N): CA 53.611 53.611 53.872 -0.261 RESID 94 (N): CB 38.023 38.023 37.389 0.634 RESID 94 (N): H 7.249 7.249 8.608 -1.359 RESID 95 (K): N 127.094 127.094 121.192 5.902 RESID 95 (K): C 179.401 179.401 177.978 1.423 RESID 95 (K): CA 58.814 58.814 60.218 -1.404 RESID 95 (K): CB 31.138 31.138 32.112 -0.974 RESID 95 (K): H 8.649 8.649 8.559 0.090 RESID 96 (E): N 119.095 119.095 118.882 0.213 RESID 96 (E): C 179.955 179.955 179.077 0.878 RESID 96 (E): CA 59.426 59.426 59.356 0.070 RESID 96 (E): CB 28.366 28.366 29.109 -0.743 RESID 96 (E): H 7.960 7.960 8.216 -0.256 RESID 97 (I): N 122.469 122.469 119.531 2.938 RESID 97 (I): C 177.489 177.489 178.354 -0.865 RESID 97 (I): CA 65.266 65.266 65.371 -0.105 RESID 97 (I): CB 36.729 36.729 37.719 -0.990 RESID 97 (I): H 8.465 8.465 7.954 0.511 RESID 98 (Q): N 115.266 115.266 118.360 -3.094 RESID 98 (Q): C 178.476 178.476 178.077 0.399 RESID 98 (Q): CA 58.038 58.038 59.109 -1.071 RESID 98 (Q): CB 27.988 27.988 28.113 -0.125 RESID 98 (Q): H 8.023 8.023 7.521 0.502 RESID 99 (K): N 116.152 116.152 119.458 -3.306 RESID 99 (K): C 180.132 180.132 179.090 1.042 RESID 99 (K): CA 57.345 57.345 59.531 -2.186 RESID 99 (K): CB 31.020 31.020 32.353 -1.333 RESID 99 (K): H 7.548 7.548 8.115 -0.567 RESID 100 (L): N 122.371 122.371 117.894 4.477 RESID 100 (L): C 178.767 178.767 178.208 0.559 RESID 100 (L): CA 56.583 56.583 56.432 0.151 RESID 100 (L): CB 40.767 40.767 41.567 -0.800 RESID 100 (L): H 7.907 7.907 7.742 0.165 RESID 101 (A): N 119.317 119.317 120.630 -1.313 RESID 101 (A): C 177.824 177.824 179.557 -1.733 RESID 101 (A): CA 54.203 54.203 54.145 0.058 RESID 101 (A): CB 16.828 16.828 19.286 -2.458 RESID 101 (A): H 8.470 8.470 8.143 0.327 RESID 102 (E): N 112.370 112.370 116.742 -4.372 RESID 102 (E): C 178.662 178.662 177.401 1.261 RESID 102 (E): CA 57.826 57.826 58.688 -0.862 RESID 102 (E): CB 29.052 29.052 30.393 -1.341 RESID 102 (E): H 7.014 7.014 8.412 -1.398 RESID 103 (Q): N 116.027 116.027 117.306 -1.279 RESID 103 (Q): C 173.459 173.459 175.158 -1.699 RESID 103 (Q): CA 55.610 55.610 56.147 -0.537 RESID 103 (Q): CB 27.844 27.844 28.495 -0.651 RESID 103 (Q): H 8.162 8.162 7.781 0.381 RESID 104 (F): N 116.764 116.764 118.101 -1.337 RESID 104 (F): C 177.709 177.709 174.592 3.117 RESID 104 (F): CA 56.810 56.810 56.640 0.170 RESID 104 (F): CB 39.974 39.974 42.029 -2.055 RESID 104 (F): H 7.647 7.647 7.253 0.394 RESID 105 (V): N 120.752 120.752 118.712 2.040 RESID 105 (V): C 174.511 174.511 175.071 -0.560 RESID 105 (V): CA 62.808 62.808 61.468 1.340 RESID 105 (V): CB 30.646 30.646 32.620 -1.974 RESID 105 (V): H 8.932 8.932 8.312 0.620 RESID 106 (L): N 128.637 128.637 123.115 5.522 RESID 106 (L): C 175.393 175.393 175.536 -0.143 RESID 106 (L): CA 53.338 53.338 54.045 -0.707 RESID 106 (L): CB 43.767 43.767 44.954 -1.187 RESID 106 (L): H 8.450 8.450 8.042 0.408 RESID 107 (L): N 123.849 123.849 121.421 2.428 RESID 107 (L): C 174.424 174.424 174.986 -0.562 RESID 107 (L): CA 53.213 53.213 53.791 -0.578 RESID 107 (L): CB 46.228 46.228 46.260 -0.032 RESID 107 (L): H 8.313 8.313 8.508 -0.195 RESID 108 (N): N 124.978 124.978 120.671 4.307 RESID 108 (N): C 172.081 172.081 173.820 -1.739 RESID 108 (N): CA 51.790 51.790 52.322 -0.532 RESID 108 (N): CB 41.416 41.416 40.086 1.330 RESID 108 (N): H 9.844 9.844 8.585 1.259 RESID 109 (L): N 121.862 121.862 124.939 -3.077 RESID 109 (L): C 175.859 175.859 175.923 -0.064 RESID 109 (L): CA 52.919 52.919 54.569 -1.650 RESID 109 (L): CB 46.467 46.467 43.584 2.883 RESID 109 (L): H 8.511 8.511 7.905 0.606 RESID 110 (V): N 111.424 111.424 120.489 -9.065 RESID 110 (V): C 175.323 175.323 174.756 0.567 RESID 110 (V): CA 58.659 58.659 60.840 -2.181 RESID 110 (V): CB 30.253 30.253 31.189 -0.936 RESID 110 (V): H 8.681 8.681 8.427 0.254 RESID 111 (Y): N 124.309 124.309 121.920 2.389 RESID 111 (Y): C 174.858 174.858 174.352 0.506 RESID 111 (Y): CA 57.160 57.160 56.921 0.239 RESID 111 (Y): CB 41.452 41.452 42.150 -0.698 RESID 111 (Y): H 7.200 7.200 7.394 -0.194 RESID 112 (E): N 125.982 125.982 125.650 0.332 RESID 112 (E): C 178.110 178.110 175.610 2.500 RESID 112 (E): CA 57.273 57.273 57.590 -0.317 RESID 112 (E): CB 28.812 28.812 28.984 -0.172 RESID 112 (E): H 7.321 7.321 7.904 -0.584 RESID 113 (T): N 117.894 117.894 117.182 0.712 RESID 113 (T): C 175.758 175.758 174.238 1.520 RESID 113 (T): CA 61.621 61.621 61.570 0.051 RESID 113 (T): CB 70.448 70.448 69.355 1.093 RESID 113 (T): H 8.256 8.256 8.302 -0.046 RESID 114 (T): N 107.131 107.131 116.887 -9.756 RESID 114 (T): C 174.674 174.674 173.656 1.018 RESID 114 (T): CA 60.840 60.840 60.432 0.408 RESID 114 (T): CB 68.228 68.228 68.759 -0.531 RESID 114 (T): H 8.435 8.435 7.678 0.757 RESID 115 (D): N 121.256 121.256 126.781 -5.525 RESID 115 (D): C 178.268 178.268 177.528 0.740 RESID 115 (D): CA 52.811 52.811 55.652 -2.841 RESID 115 (D): CB 40.720 40.720 42.007 -1.287 RESID 115 (D): H 7.846 7.846 8.502 -0.656 RESID 116 (K): N 128.564 128.564 124.357 4.207 RESID 116 (K): C 179.359 179.359 176.466 2.893 RESID 116 (K): CA 57.462 57.462 58.312 -0.850 RESID 116 (K): CB 30.250 30.250 31.884 -1.634 RESID 116 (K): H 8.800 8.800 8.744 0.056 RESID 117 (H): N 117.867 117.867 115.980 1.887 RESID 117 (H): C 176.206 176.206 175.927 0.279 RESID 117 (H): CA 57.529 57.529 57.571 -0.042 RESID 117 (H): CB 27.280 27.280 30.242 -2.962 RESID 117 (H): H 8.702 8.702 7.891 0.811 RESID 118 (L): N 113.534 113.534 121.166 -7.632 RESID 118 (L): C 176.369 176.369 175.838 0.531 RESID 118 (L): CA 53.560 53.560 56.614 -3.054 RESID 118 (L): CB 40.759 40.759 43.197 -2.438 RESID 118 (L): H 7.306 7.306 8.124 -0.818 RESID 119 (S): N 111.737 111.737 111.160 0.577 RESID 119 (S): C 174.190 174.190 172.748 1.442 RESID 119 (S): CA 55.128 55.128 55.225 -0.097 RESID 119 (S): CB 61.634 61.634 64.097 -2.463 RESID 119 (S): H 7.252 7.252 7.423 -0.171 RESID 120 (P): C 178.288 178.288 177.098 1.190 RESID 120 (P): CA 64.797 64.797 64.372 0.425 RESID 120 (P): CB 31.183 31.183 31.922 -0.740 RESID 121 (D): N 117.572 117.572 115.868 1.704 RESID 121 (D): C 175.037 175.037 177.844 -2.807 RESID 121 (D): CA 51.638 51.638 54.528 -2.890 RESID 121 (D): CB 39.655 39.655 40.472 -0.817 RESID 121 (D): H 8.883 8.883 8.382 0.501 RESID 122 (G): N 106.669 106.669 108.032 -1.363 RESID 122 (G): C 173.695 173.695 174.596 -0.901 RESID 122 (G): CA 43.375 43.375 44.948 -1.573 RESID 122 (G): H 6.948 6.948 8.184 -1.236 RESID 123 (Q): N 118.297 118.297 118.353 -0.056 RESID 123 (Q): C 174.512 174.512 176.653 -2.141 RESID 123 (Q): CA 54.168 54.168 56.736 -2.568 RESID 123 (Q): CB 26.442 26.442 29.074 -2.632 RESID 123 (Q): H 8.203 8.203 7.942 0.261 RESID 124 (Y): N 117.012 117.012 120.291 -3.279 RESID 124 (Y): C 173.676 173.676 176.359 -2.683 RESID 124 (Y): CA 54.260 54.260 58.878 -4.618 RESID 124 (Y): CB 38.154 38.154 38.700 -0.546 RESID 124 (Y): H 5.919 5.919 7.674 -1.755 RESID 125 (V): N 109.046 109.046 117.205 -8.159 RESID 125 (V): C 173.584 173.584 174.479 -0.895 RESID 125 (V): CA 57.497 57.497 62.465 -4.968 RESID 125 (V): CB 34.383 34.383 28.840 5.543 RESID 125 (V): H 8.276 8.276 7.449 0.827 RESID 126 (P): C 176.439 176.439 175.789 0.650 RESID 126 (P): CA 61.711 61.711 63.434 -1.723 RESID 126 (P): CB 33.249 33.249 29.950 3.299 RESID 127 (R): N 121.468 121.468 124.949 -3.481 RESID 127 (R): C 175.561 175.561 174.983 0.578 RESID 127 (R): CA 55.356 55.356 53.950 1.406 RESID 127 (R): CB 31.219 31.219 30.461 0.758 RESID 127 (R): H 8.685 8.685 8.001 0.684 RESID 128 (I): N 127.776 127.776 123.449 4.327 RESID 128 (I): C 173.726 173.726 175.719 -1.993 RESID 128 (I): CA 60.669 60.669 61.195 -0.526 RESID 128 (I): CB 37.976 37.976 36.442 1.534 RESID 128 (I): H 9.060 9.060 8.409 0.651 RESID 129 (M): N 122.209 122.209 125.491 -3.282 RESID 129 (M): C 174.465 174.465 174.770 -0.305 RESID 129 (M): CA 50.838 50.838 55.389 -4.551 RESID 129 (M): CB 33.661 33.661 34.657 -0.996 RESID 129 (M): H 8.513 8.513 7.924 0.589 RESID 130 (F): N 117.585 117.585 117.504 0.081 RESID 130 (F): C 175.112 175.112 175.244 -0.132 RESID 130 (F): CA 55.976 55.976 56.099 -0.123 RESID 130 (F): CB 41.078 41.078 42.978 -1.900 RESID 130 (F): H 8.538 8.538 8.396 0.142 RESID 131 (V): N 122.666 122.666 120.064 2.602 RESID 131 (V): C 174.612 174.612 175.870 -1.258 RESID 131 (V): CA 60.865 60.865 60.316 0.550 RESID 131 (V): CB 34.108 34.108 32.951 1.157 RESID 131 (V): H 9.863 9.863 9.176 0.687 RESID 132 (D): N 127.691 127.691 129.283 -1.592 RESID 132 (D): C 175.227 175.227 176.341 -1.114 RESID 132 (D): CA 52.633 52.633 55.523 -2.890 RESID 132 (D): CB 44.823 44.823 41.024 3.799 RESID 132 (D): H 8.397 8.397 8.527 -0.130 RESID 133 (P): C 176.032 176.032 177.694 -1.662 RESID 133 (P): CA 64.753 64.753 65.491 -0.738 RESID 133 (P): CB 31.155 31.155 31.929 -0.774 RESID 134 (S): N 110.967 110.967 112.261 -1.294 RESID 134 (S): C 175.632 175.632 174.826 0.806 RESID 134 (S): CA 59.832 59.832 58.778 1.054 RESID 134 (S): CB 63.762 63.762 63.022 0.740 RESID 134 (S): H 8.161 8.161 8.178 -0.017 RESID 135 (L): N 118.152 118.152 120.684 -2.532 RESID 135 (L): C 176.198 176.198 175.366 0.832 RESID 135 (L): CA 56.074 56.074 55.890 0.184 RESID 135 (L): CB 35.932 35.932 40.378 -4.446 RESID 135 (L): H 9.193 9.193 8.190 1.003 RESID 136 (T): N 115.651 115.651 111.435 4.216 RESID 136 (T): C 174.057 174.057 174.473 -0.416 RESID 136 (T): CA 61.580 61.580 60.409 1.171 RESID 136 (T): CB 69.849 69.849 69.824 0.025 RESID 136 (T): H 6.989 6.989 7.597 -0.608 RESID 137 (V): N 128.649 128.649 127.916 0.733 RESID 137 (V): C 177.458 177.458 176.394 1.064 RESID 137 (V): CA 63.625 63.625 63.049 0.576 RESID 137 (V): CB 30.951 30.951 30.819 0.132 RESID 137 (V): H 8.994 8.994 9.034 -0.040 RESID 138 (R): N 128.197 128.197 128.559 -0.362 RESID 138 (R): C 177.685 177.685 176.166 1.519 RESID 138 (R): CA 50.447 50.447 55.229 -4.782 RESID 138 (R): CB 24.188 24.188 28.791 -4.603 RESID 138 (R): H 9.367 9.367 8.432 0.935 RESID 139 (A): N 130.271 130.271 126.070 4.201 RESID 139 (A): C 177.749 177.749 177.716 0.033 RESID 139 (A): CA 53.022 53.022 54.486 -1.464 RESID 139 (A): CB 17.265 17.265 19.005 -1.740 RESID 139 (A): H 8.318 8.318 7.953 0.365 RESID 140 (D): N 113.430 113.430 116.593 -3.163 RESID 140 (D): C 175.448 175.448 176.220 -0.772 RESID 140 (D): CA 53.735 53.735 54.482 -0.747 RESID 140 (D): CB 38.561 38.561 40.108 -1.546 RESID 140 (D): H 9.629 9.629 8.253 1.376 RESID 141 (I): N 122.759 122.759 120.870 1.889 RESID 141 (I): C 175.076 175.076 175.209 -0.133 RESID 141 (I): CA 62.021 62.021 61.580 0.441 RESID 141 (I): CB 35.194 35.194 37.835 -2.641 RESID 141 (I): H 7.527 7.527 7.483 0.044 RESID 142 (T): N 117.199 117.199 123.860 -6.661 RESID 142 (T): C 176.229 176.229 173.875 2.354 RESID 142 (T): CA 58.802 58.802 60.500 -1.698 RESID 142 (T): CB 71.240 71.240 71.348 -0.108 RESID 142 (T): H 7.794 7.794 7.865 -0.071 RESID 143 (G): N 109.586 109.586 107.086 2.500 RESID 143 (G): C 174.709 174.709 175.226 -0.517 RESID 143 (G): CA 43.792 43.792 43.917 -0.125 RESID 143 (G): H 8.879 8.879 8.162 0.717 RESID 144 (R): N 116.047 116.047 120.632 -4.585 RESID 144 (R): C 176.906 176.906 177.890 -0.984 RESID 144 (R): CA 55.626 55.626 58.313 -2.687 RESID 144 (R): CB 29.907 29.907 30.504 -0.597 RESID 144 (R): H 8.132 8.132 8.595 -0.463 RESID 145 (Y): N 122.752 122.752 119.498 3.254 RESID 145 (Y): C 177.027 177.027 175.926 1.101 RESID 145 (Y): CA 56.834 56.834 55.791 1.043 RESID 145 (Y): CB 36.495 36.495 36.564 -0.069 RESID 145 (Y): H 8.827 8.827 8.313 0.514 RESID 146 (S): N 119.780 119.780 118.692 1.088 RESID 146 (S): C 175.287 175.287 176.175 -0.888 RESID 146 (S): CA 60.280 60.280 61.485 -1.205 RESID 146 (S): CB 62.075 62.075 63.541 -1.466 RESID 146 (S): H 8.598 8.598 8.231 0.367 RESID 147 (N): N 115.945 115.945 118.021 -2.076 RESID 147 (N): C 173.978 173.978 176.542 -2.564 RESID 147 (N): CA 52.888 52.888 55.231 -2.343 RESID 147 (N): CB 36.874 36.874 38.037 -1.163 RESID 147 (N): H 8.356 8.356 8.682 -0.326 RESID 148 (R): N 121.457 121.457 119.517 1.940 RESID 148 (R): C 176.648 176.648 177.843 -1.195 RESID 148 (R): CA 54.805 54.805 57.982 -3.177 RESID 148 (R): CB 29.903 29.903 31.075 -1.171 RESID 148 (R): H 6.738 6.738 8.195 -1.457 RESID 149 (L): N 125.677 125.677 120.744 4.933 RESID 149 (L): C 176.112 176.112 175.338 0.774 RESID 149 (L): CA 57.150 57.150 54.799 2.351 RESID 149 (L): CB 42.097 42.097 41.348 0.749 RESID 149 (L): H 9.922 9.922 7.771 2.151 RESID 150 (Y): N 115.012 115.012 119.388 -4.376 RESID 150 (Y): C 174.825 174.825 175.015 -0.190 RESID 150 (Y): CA 55.560 55.560 58.881 -3.321 RESID 150 (Y): CB 37.965 37.965 39.375 -1.410 RESID 150 (Y): H 8.258 8.258 7.622 0.636 RESID 151 (A): N 121.080 121.080 123.109 -2.029 RESID 151 (A): C 177.864 177.864 176.108 1.756 RESID 151 (A): CA 51.129 51.129 50.319 0.810 RESID 151 (A): CB 20.351 20.351 17.646 2.705 RESID 151 (A): H 7.482 7.482 7.523 -0.041 RESID 152 (Y): N 115.067 115.067 123.300 -8.233 RESID 152 (Y): C 174.050 174.050 175.844 -1.794 RESID 152 (Y): CA 57.671 57.671 58.938 -1.266 RESID 152 (Y): CB 41.937 41.937 36.342 5.595 RESID 152 (Y): H 6.857 6.857 8.427 -1.570 RESID 153 (E): N 122.450 122.450 123.992 -1.542 RESID 153 (E): C 176.201 176.201 176.264 -0.063 RESID 153 (E): CA 53.729 53.729 54.489 -0.759 RESID 153 (E): CB 28.636 28.636 29.763 -1.127 RESID 153 (E): H 9.536 9.536 8.235 1.301 RESID 154 (P): C 176.899 176.899 175.868 1.031 RESID 154 (P): CA 65.756 65.756 64.705 1.051 RESID 154 (P): CB 30.755 30.755 31.769 -1.014 RESID 155 (A): N 114.498 114.498 115.394 -0.896 RESID 155 (A): C 178.871 178.871 177.162 1.709 RESID 155 (A): CA 52.672 52.672 51.358 1.314 RESID 155 (A): CB 17.901 17.901 19.243 -1.342 RESID 155 (A): H 7.732 7.732 7.820 -0.088 RESID 156 (D): N 117.305 117.305 120.370 -3.065 RESID 156 (D): C 177.113 177.113 177.482 -0.369 RESID 156 (D): CA 54.375 54.375 55.604 -1.229 RESID 156 (D): CB 41.607 41.607 41.051 0.555 RESID 156 (D): H 8.502 8.502 8.207 0.295 RESID 157 (T): N 111.209 111.209 111.568 -0.359 RESID 157 (T): C 176.398 176.398 176.238 0.160 RESID 157 (T): CA 66.146 66.146 65.344 0.802 RESID 157 (T): CB 67.291 67.291 68.524 -1.233 RESID 157 (T): H 7.417 7.417 8.232 -0.815 RESID 158 (A): N 123.521 123.521 125.038 -1.517 RESID 158 (A): C 180.369 180.369 179.164 1.205 RESID 158 (A): CA 55.003 55.003 55.213 -0.210 RESID 158 (A): CB 16.650 16.650 18.225 -1.575 RESID 158 (A): H 8.625 8.625 7.487 1.138 RESID 159 (L): N 121.062 121.062 119.764 1.298 RESID 159 (L): C 178.678 178.678 178.953 -0.275 RESID 159 (L): CA 56.880 56.880 57.296 -0.416 RESID 159 (L): CB 40.857 40.857 40.927 -0.070 RESID 159 (L): H 7.431 7.431 8.137 -0.706 RESID 160 (L): N 119.561 119.561 121.351 -1.790 RESID 160 (L): C 178.508 178.508 178.799 -0.291 RESID 160 (L): CA 57.947 57.947 58.424 -0.477 RESID 160 (L): CB 39.786 39.786 41.507 -1.721 RESID 160 (L): H 8.436 8.436 7.710 0.726 RESID 161 (L): N 119.747 119.747 118.899 0.848 RESID 161 (L): C 179.246 179.246 179.251 -0.005 RESID 161 (L): CA 57.917 57.917 58.176 -0.259 RESID 161 (L): CB 41.010 41.010 40.192 0.818 RESID 161 (L): H 8.101 8.101 8.657 -0.556 RESID 162 (D): N 118.731 118.731 119.523 -0.792 RESID 162 (D): C 179.621 179.621 178.865 0.756 RESID 162 (D): CA 57.219 57.219 57.441 -0.222 RESID 162 (D): CB 39.870 39.870 40.699 -0.829 RESID 162 (D): H 7.865 7.865 8.327 -0.462 RESID 163 (N): N 121.966 121.966 118.232 3.734 RESID 163 (N): C 177.513 177.513 177.506 0.007 RESID 163 (N): CA 54.064 54.064 56.205 -2.140 RESID 163 (N): CB 36.187 36.187 38.602 -2.415 RESID 163 (N): H 8.714 8.714 8.452 0.262 RESID 164 (M): N 122.224 122.224 119.483 2.741 RESID 164 (M): C 178.663 178.663 178.329 0.334 RESID 164 (M): CA 59.059 59.059 59.799 -0.740 RESID 164 (M): CB 33.742 33.742 32.647 1.095 RESID 164 (M): H 8.694 8.694 8.098 0.596 RESID 165 (K): N 116.977 116.977 118.134 -1.157 RESID 165 (K): C 180.385 180.385 178.826 1.559 RESID 165 (K): CA 60.025 60.025 59.588 0.437 RESID 165 (K): CB 30.867 30.867 32.074 -1.207 RESID 165 (K): H 7.753 7.753 8.595 -0.842 RESID 166 (K): N 120.316 120.316 118.556 1.760 RESID 166 (K): C 179.593 179.593 178.863 0.730 RESID 166 (K): CA 59.679 59.679 58.760 0.919 RESID 166 (K): CB 31.918 31.918 32.318 -0.400 RESID 166 (K): H 7.918 7.918 8.092 -0.174 RESID 167 (A): N 122.128 122.128 123.068 -0.940 RESID 167 (A): C 177.994 177.994 178.805 -0.811 RESID 167 (A): CA 53.695 53.695 54.415 -0.720 RESID 167 (A): CB 17.347 17.347 18.437 -1.090 RESID 167 (A): H 7.795 7.795 8.057 -0.262 RESID 168 (L): N 113.535 113.535 112.390 1.145 RESID 168 (L): C 177.695 177.695 176.231 1.464 RESID 168 (L): CA 55.413 55.413 55.304 0.109 RESID 168 (L): CB 41.048 41.048 40.583 0.465 RESID 168 (L): H 7.004 7.004 7.464 -0.460 RESID 169 (K): N 122.848 122.848 120.456 2.392 RESID 169 (K): C 174.639 174.639 175.842 -1.203 RESID 169 (K): CA 54.990 54.990 55.225 -0.235 RESID 169 (K): CB 28.705 28.705 33.616 -4.911 RESID 169 (K): H 7.184 7.184 7.330 -0.146 RESID 170 (L): N 120.223 120.223 123.575 -3.352 RESID 170 (L): C 178.839 178.839 177.527 1.312 RESID 170 (L): CA 54.406 54.406 55.268 -0.862 RESID 170 (L): CB 39.889 39.889 42.662 -2.773 RESID 170 (L): H 7.300 7.300 8.461 -1.161 RESID 171 (L): N 119.810 119.810 114.651 5.159 RESID 171 (L): C 178.609 178.609 176.757 1.852 RESID 171 (L): CA 55.289 55.289 54.739 0.550 RESID 171 (L): CB 40.676 40.676 42.939 -2.263 RESID 171 (L): H 8.608 8.608 8.163 0.445 RESID 172 (K): N 120.729 120.729 120.746 -0.017 RESID 172 (K): C 176.728 176.728 175.625 1.103 RESID 172 (K): CA 55.451 55.451 56.126 -0.675 RESID 172 (K): CB 31.752 31.752 34.648 -2.896 RESID 172 (K): H 8.450 8.450 7.576 0.874 RESID 173 (T): N 116.281 116.281 112.255 4.026 RESID 173 (T): C 174.592 174.592 175.720 -1.128 RESID 173 (T): CA 61.468 61.468 62.374 -0.906 RESID 173 (T): CB 69.237 69.237 69.207 0.030 RESID 173 (T): H 8.086 8.086 8.263 -0.177 RESID 174 (E): N 123.493 123.493 120.414 3.079 RESID 174 (E): C 175.505 175.505 176.198 -0.693 RESID 174 (E): CA 55.752 55.752 57.019 -1.267 RESID 174 (E): CB 29.506 29.506 30.150 -0.644 RESID 174 (E): H 8.277 8.277 8.722 -0.445 N HA C CA CB H RESID 42 (Q): 2.364 ----- 2.694 1.519 0.308 0.702 RESID 43 (T): -2.618 ----- -1.344 -3.048 0.685 -0.196 RESID 44 (L): -10.225 ----- 0.623 -1.126 0.988 -1.354 RESID 45 (S): 0.091 ----- -0.334 -0.690 1.417 0.742 RESID 46 (R): -7.109 ----- -0.948 -1.117 -2.651 -0.517 RESID 47 (G): -0.820 ----- 1.413 0.198 ----- -0.253 RESID 48 (W): -2.301 ----- -0.532 1.052 -1.393 -1.066 RESID 49 (G): -5.641 ----- 2.625 3.735 ----- -0.654 RESID 50 (D): 11.048 ----- 0.275 1.899 -1.327 1.173 RESID 51 (Q): -0.762 ----- 0.029 -0.802 -3.173 0.885 RESID 52 (L): 1.444 ----- 0.371 -2.769 -0.922 -0.686 RESID 53 (I): 3.031 ----- 1.960 -0.417 -5.188 0.228 RESID 54 (W): 4.469 ----- 0.523 -0.588 1.742 0.731 RESID 55 (T): -2.631 ----- -0.464 -0.520 -0.079 0.540 RESID 56 (Q): 2.080 ----- 1.074 3.729 -2.869 0.800 RESID 57 (T): -12.379 ----- 0.141 -5.182 3.109 -1.315 RESID 58 (Y): -3.334 ----- -0.374 -3.985 -0.553 0.513 RESID 59 (E): -0.969 ----- 0.070 -0.155 -2.121 1.046 RESID 60 (E): 1.621 ----- -0.760 -1.630 0.000 -1.535 RESID 61 (A): 2.134 ----- -0.136 -0.159 -0.212 0.094 RESID 62 (L): -1.132 ----- -0.409 -0.470 -0.825 0.625 RESID 63 (Y): -1.277 ----- 1.815 -1.831 -1.040 -1.803 RESID 64 (K): 2.076 ----- 0.679 -0.081 -0.276 0.695 RESID 65 (S): 3.665 ----- 0.116 -0.669 0.283 0.664 RESID 66 (K): -4.774 ----- 0.608 0.132 -0.729 -0.269 RESID 67 (T): -1.973 ----- 0.151 -0.762 0.134 -0.094 RESID 68 (S): -0.182 ----- 1.656 0.357 0.523 0.277 RESID 69 (N): 3.060 ----- -0.820 -0.743 0.392 -0.068 RESID 70 (K): -1.141 ----- -0.337 -0.120 -1.161 0.212 RESID 71 (P): ----- ----- -3.556 -1.166 -1.193 ----- RESID 72 (L): -3.570 ----- -0.515 -1.612 -0.681 -0.059 RESID 73 (M): 3.886 ----- -2.055 0.820 0.484 0.105 RESID 74 (I): 5.313 ----- 1.002 -0.952 0.196 -0.235 RESID 75 (I): -0.549 ----- 0.178 -0.781 1.904 -0.244 RESID 76 (H): -0.766 ----- 1.061 -0.246 -0.644 0.991 RESID 77 (H): -0.375 ----- -1.536 0.114 1.363 1.620 RESID 78 (L): -1.810 ----- 2.614 -0.380 0.838 -0.808 RESID 79 (D): 6.585 ----- 2.069 3.021 -1.588 0.236 RESID 80 (E): -3.654 ----- -0.879 -1.632 -1.794 0.909 RESID 81 (C): 6.604 ----- 2.099 -0.596 0.881 -0.686 RESID 82 (P): ----- ----- 2.872 -0.716 ----- ----- RESID 83 (H): 9.018 ----- 1.823 -1.442 -0.466 0.794 RESID 84 (S): 15.291 ----- -0.721 1.806 1.890 3.393 RESID 85 (Q): -1.130 ----- 0.007 -0.435 -1.376 0.009 RESID 86 (A): -1.251 ----- 0.934 -0.605 -0.501 -0.494 RESID 87 (L): -2.849 ----- -1.727 -0.744 -0.655 0.187 RESID 88 (K): 2.802 ----- -1.584 -0.790 -1.582 -0.314 RESID 89 (K): -4.279 ----- -0.096 -0.491 -0.873 -0.750 RESID 90 (V): -7.079 ----- 0.937 -1.513 -0.773 -0.808 RESID 91 (F): 2.012 ----- 2.000 -0.260 1.957 0.172 RESID 92 (A): -0.703 ----- 1.716 -0.493 -0.769 0.983 RESID 93 (E): -5.967 ----- -1.739 -1.719 -1.019 -0.702 RESID 94 (N): -0.659 ----- -1.165 -0.261 0.634 -1.359 RESID 95 (K): 5.902 ----- 1.423 -1.404 -0.974 0.090 RESID 96 (E): 0.213 ----- 0.878 0.070 -0.743 -0.256 RESID 97 (I): 2.938 ----- -0.865 -0.105 -0.990 0.511 RESID 98 (Q): -3.094 ----- 0.399 -1.071 -0.125 0.502 RESID 99 (K): -3.306 ----- 1.042 -2.186 -1.333 -0.567 RESID 100 (L): 4.477 ----- 0.559 0.151 -0.800 0.165 RESID 101 (A): -1.313 ----- -1.733 0.058 -2.458 0.327 RESID 102 (E): -4.372 ----- 1.261 -0.862 -1.341 -1.398 RESID 103 (Q): -1.279 ----- -1.699 -0.537 -0.651 0.381 RESID 104 (F): -1.337 ----- 3.117 0.170 -2.055 0.394 RESID 105 (V): 2.040 ----- -0.560 1.340 -1.974 0.620 RESID 106 (L): 5.522 ----- -0.143 -0.707 -1.187 0.408 RESID 107 (L): 2.428 ----- -0.562 -0.578 -0.032 -0.195 RESID 108 (N): 4.307 ----- -1.739 -0.532 1.330 1.259 RESID 109 (L): -3.077 ----- -0.064 -1.650 2.883 0.606 RESID 110 (V): -9.065 ----- 0.567 -2.181 -0.936 0.254 RESID 111 (Y): 2.389 ----- 0.506 0.239 -0.698 -0.194 RESID 112 (E): 0.332 ----- 2.500 -0.317 -0.172 -0.584 RESID 113 (T): 0.712 ----- 1.520 0.051 1.093 -0.046 RESID 114 (T): -9.756 ----- 1.018 0.408 -0.531 0.757 RESID 115 (D): -5.525 ----- 0.740 -2.841 -1.287 -0.656 RESID 116 (K): 4.207 ----- 2.893 -0.850 -1.634 0.056 RESID 117 (H): 1.887 ----- 0.279 -0.042 -2.962 0.811 RESID 118 (L): -7.632 ----- 0.531 -3.054 -2.438 -0.818 RESID 119 (S): 0.577 ----- 1.442 -0.097 -2.463 -0.171 RESID 120 (P): ----- ----- 1.190 0.425 -0.740 ----- RESID 121 (D): 1.704 ----- -2.807 -2.890 -0.817 0.501 RESID 122 (G): -1.363 ----- -0.901 -1.573 ----- -1.236 RESID 123 (Q): -0.056 ----- -2.141 -2.568 -2.632 0.261 RESID 124 (Y): -3.279 ----- -2.683 -4.618 -0.546 -1.755 RESID 125 (V): -8.159 ----- -0.895 -4.968 5.543 0.827 RESID 126 (P): ----- ----- 0.650 -1.723 3.299 ----- RESID 127 (R): -3.481 ----- 0.578 1.406 0.758 0.684 RESID 128 (I): 4.327 ----- -1.993 -0.526 1.534 0.651 RESID 129 (M): -3.282 ----- -0.305 -4.551 -0.996 0.589 RESID 130 (F): 0.081 ----- -0.132 -0.123 -1.900 0.142 RESID 131 (V): 2.602 ----- -1.258 0.550 1.157 0.687 RESID 132 (D): -1.592 ----- -1.114 -2.890 3.799 -0.130 RESID 133 (P): ----- ----- -1.662 -0.738 -0.774 ----- RESID 134 (S): -1.294 ----- 0.806 1.054 0.740 -0.017 RESID 135 (L): -2.532 ----- 0.832 0.184 -4.446 1.003 RESID 136 (T): 4.216 ----- -0.416 1.171 0.025 -0.608 RESID 137 (V): 0.733 ----- 1.064 0.576 0.132 -0.040 RESID 138 (R): -0.362 ----- 1.519 -4.782 -4.603 0.935 RESID 139 (A): 4.201 ----- 0.033 -1.464 -1.740 0.365 RESID 140 (D): -3.163 ----- -0.772 -0.747 -1.546 1.376 RESID 141 (I): 1.889 ----- -0.133 0.441 -2.641 0.044 RESID 142 (T): -6.661 ----- 2.354 -1.698 -0.108 -0.071 RESID 143 (G): 2.500 ----- -0.517 -0.125 ----- 0.717 RESID 144 (R): -4.585 ----- -0.984 -2.687 -0.597 -0.463 RESID 145 (Y): 3.254 ----- 1.101 1.043 -0.069 0.514 RESID 146 (S): 1.088 ----- -0.888 -1.205 -1.466 0.367 RESID 147 (N): -2.076 ----- -2.564 -2.343 -1.163 -0.326 RESID 148 (R): 1.940 ----- -1.195 -3.177 -1.171 -1.457 RESID 149 (L): 4.933 ----- 0.774 2.351 0.749 2.151 RESID 150 (Y): -4.376 ----- -0.190 -3.321 -1.410 0.636 RESID 151 (A): -2.029 ----- 1.756 0.810 2.705 -0.041 RESID 152 (Y): -8.233 ----- -1.794 -1.266 5.595 -1.570 RESID 153 (E): -1.542 ----- -0.063 -0.759 -1.127 1.301 RESID 154 (P): ----- ----- 1.031 1.051 -1.014 ----- RESID 155 (A): -0.896 ----- 1.709 1.314 -1.342 -0.088 RESID 156 (D): -3.065 ----- -0.369 -1.229 0.555 0.295 RESID 157 (T): -0.359 ----- 0.160 0.802 -1.233 -0.815 RESID 158 (A): -1.517 ----- 1.205 -0.210 -1.575 1.138 RESID 159 (L): 1.298 ----- -0.275 -0.416 -0.070 -0.706 RESID 160 (L): -1.790 ----- -0.291 -0.477 -1.721 0.726 RESID 161 (L): 0.848 ----- -0.005 -0.259 0.818 -0.556 RESID 162 (D): -0.792 ----- 0.756 -0.222 -0.829 -0.462 RESID 163 (N): 3.734 ----- 0.007 -2.140 -2.415 0.262 RESID 164 (M): 2.741 ----- 0.334 -0.740 1.095 0.596 RESID 165 (K): -1.157 ----- 1.559 0.437 -1.207 -0.842 RESID 166 (K): 1.760 ----- 0.730 0.919 -0.400 -0.174 RESID 167 (A): -0.940 ----- -0.811 -0.720 -1.090 -0.262 RESID 168 (L): 1.145 ----- 1.464 0.109 0.465 -0.460 RESID 169 (K): 2.392 ----- -1.203 -0.235 -4.911 -0.146 RESID 170 (L): -3.352 ----- 1.312 -0.862 -2.773 -1.161 RESID 171 (L): 5.159 ----- 1.852 0.550 -2.263 0.445 RESID 172 (K): -0.017 ----- 1.103 -0.675 -2.896 0.874 RESID 173 (T): 4.026 ----- -1.128 -0.906 0.030 -0.177 RESID 174 (E): 3.079 ----- -0.693 -1.267 -0.644 -0.445 DATA CS_STAT_INFO N RMS: 4.154 ppm Count: 127 Average Difference: 0.232 +/- 4.164 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.325 ppm Count: 134 Average Difference: -0.179 +/- 1.317 ppm DATA CS_STAT_INFO CA RMS: 1.661 ppm Count: 134 Average Difference: 0.664 +/- 1.528 ppm DATA CS_STAT_INFO CB RMS: 1.799 ppm Count: 129 Average Difference: 0.540 +/- 1.723 ppm DATA CS_STAT_INFO HN RMS: 0.806 ppm Count: 127 Average Difference: -0.074 +/- 0.805 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 41 (P): C 177.082 177.082 176.318 0.764 RESID 41 (P): CA 62.552 62.552 63.753 -1.201 RESID 41 (P): CB 31.250 31.250 31.828 -0.578 RESID 42 (Q): N 120.179 120.179 117.916 2.263 RESID 42 (Q): C 177.981 177.981 175.176 2.805 RESID 42 (Q): CA 56.032 56.032 54.462 1.570 RESID 42 (Q): CB 30.915 30.915 30.540 0.375 RESID 42 (Q): H 8.364 8.364 7.670 0.694 RESID 43 (T): N 114.869 114.869 117.352 -2.483 RESID 43 (T): C 175.020 175.020 176.190 -1.170 RESID 43 (T): CA 59.007 59.007 62.356 -3.349 RESID 43 (T): CB 70.140 70.140 68.882 1.258 RESID 43 (T): H 8.350 8.350 8.640 -0.290 RESID 44 (L): N 118.668 118.668 127.720 -9.052 RESID 44 (L): C 178.673 178.673 177.569 1.104 RESID 44 (L): CA 56.229 56.229 57.366 -1.137 RESID 44 (L): CB 41.446 41.446 40.794 0.652 RESID 44 (L): H 7.370 7.370 8.610 -1.240 RESID 45 (S): N 112.616 112.616 111.495 1.121 RESID 45 (S): C 174.912 174.912 174.694 0.218 RESID 45 (S): CA 58.310 58.310 58.293 0.017 RESID 45 (S): CB 64.467 64.467 62.919 1.548 RESID 45 (S): H 8.783 8.783 7.938 0.845 RESID 46 (R): N 109.560 109.560 117.963 -8.403 RESID 46 (R): C 174.775 174.775 176.221 -1.446 RESID 46 (R): CA 57.196 57.196 58.614 -1.419 RESID 46 (R): CB 26.615 26.615 28.920 -2.305 RESID 46 (R): H 7.608 7.608 8.364 -0.756 RESID 47 (G): N 102.730 102.730 105.135 -2.405 RESID 47 (G): C 175.372 175.372 174.430 0.942 RESID 47 (G): CA 44.588 44.588 44.194 0.394 RESID 47 (G): H 7.511 7.511 8.039 -0.528 RESID 48 (W): N 121.740 121.740 125.474 -3.734 RESID 48 (W): C 176.507 176.507 177.927 -1.420 RESID 48 (W): CA 59.620 59.620 59.200 0.420 RESID 48 (W): CB 28.558 28.558 29.152 -0.594 RESID 48 (W): H 7.825 7.825 8.635 -0.810 RESID 49 (G): N 101.240 101.240 105.315 -4.075 RESID 49 (G): C 176.293 176.293 174.115 2.178 RESID 49 (G): CA 48.517 48.517 44.185 4.332 RESID 49 (G): H 7.528 7.528 8.080 -0.552 RESID 50 (D): N 130.670 130.670 120.467 10.203 RESID 50 (D): C 177.113 177.113 177.088 0.025 RESID 50 (D): CA 57.501 57.501 56.653 0.848 RESID 50 (D): CB 39.458 39.458 41.148 -1.690 RESID 50 (D): H 9.473 9.473 7.679 1.794 RESID 51 (Q): N 116.513 116.513 115.556 0.957 RESID 51 (Q): C 175.548 175.548 175.705 -0.157 RESID 51 (Q): CA 55.057 55.057 55.507 -0.450 RESID 51 (Q): CB 26.916 26.916 30.377 -3.461 RESID 51 (Q): H 8.765 8.765 8.412 0.353 RESID 52 (L): N 120.429 120.429 118.773 1.656 RESID 52 (L): C 175.291 175.291 174.881 0.410 RESID 52 (L): CA 52.872 52.872 55.594 -2.722 RESID 52 (L): CB 41.335 41.335 42.261 -0.926 RESID 52 (L): H 7.292 7.292 8.026 -0.734 RESID 53 (I): N 118.709 118.709 115.142 3.567 RESID 53 (I): C 176.343 176.343 174.982 1.361 RESID 53 (I): CA 59.297 59.297 59.228 0.069 RESID 53 (I): CB 35.455 35.455 40.883 -5.428 RESID 53 (I): H 8.273 8.273 7.788 0.485 RESID 54 (W): N 130.785 130.785 124.967 5.818 RESID 54 (W): C 176.626 176.626 176.397 0.229 RESID 54 (W): CA 56.104 56.104 56.676 -0.572 RESID 54 (W): CB 30.536 30.536 28.388 2.148 RESID 54 (W): H 9.483 9.483 7.988 1.495 RESID 55 (T): N 117.137 117.137 120.005 -2.868 RESID 55 (T): C 173.318 173.318 173.865 -0.547 RESID 55 (T): CA 61.975 61.975 63.602 -1.627 RESID 55 (T): CB 69.738 69.738 69.498 0.240 RESID 55 (T): H 8.818 8.818 8.223 0.595 RESID 56 (Q): N 124.248 124.248 123.155 1.093 RESID 56 (Q): C 175.566 175.566 175.490 0.076 RESID 56 (Q): CA 59.182 59.182 55.085 4.097 RESID 56 (Q): CB 28.699 28.699 31.956 -3.257 RESID 56 (Q): H 9.286 9.286 8.326 0.960 RESID 57 (T): N 102.859 102.859 119.680 -16.821 RESID 57 (T): C 174.797 174.797 174.590 0.207 RESID 57 (T): CA 57.913 57.913 62.743 -4.830 RESID 57 (T): CB 72.144 72.144 69.316 2.828 RESID 57 (T): H 7.191 7.191 8.689 -1.498 RESID 58 (Y): N 123.004 123.004 125.814 -2.810 RESID 58 (Y): C 176.917 176.917 177.343 -0.426 RESID 58 (Y): CA 58.838 58.838 62.163 -3.325 RESID 58 (Y): CB 37.955 37.955 38.507 -0.552 RESID 58 (Y): H 9.563 9.563 8.847 0.716 RESID 59 (E): N 116.310 116.310 117.495 -1.185 RESID 59 (E): C 179.450 179.450 179.370 0.080 RESID 59 (E): CA 59.779 59.779 60.145 -0.366 RESID 59 (E): CB 26.475 26.475 28.740 -2.265 RESID 59 (E): H 9.964 9.964 8.861 1.103 RESID 60 (E): N 121.906 121.906 119.842 2.064 RESID 60 (E): C 177.636 177.636 178.437 -0.801 RESID 60 (E): CA 57.738 57.738 59.419 -1.681 RESID 60 (E): CB 28.894 28.894 28.892 0.002 RESID 60 (E): H 7.176 7.176 8.730 -1.554 RESID 61 (A): N 122.967 122.967 121.192 1.775 RESID 61 (A): C 179.565 179.565 179.841 -0.276 RESID 61 (A): CA 54.974 54.974 55.028 -0.054 RESID 61 (A): CB 18.007 18.007 18.105 -0.098 RESID 61 (A): H 8.211 8.211 7.689 0.522 RESID 62 (L): N 117.697 117.697 118.274 -0.577 RESID 62 (L): C 178.879 178.879 179.562 -0.683 RESID 62 (L): CA 57.046 57.046 57.913 -0.867 RESID 62 (L): CB 40.927 40.927 41.899 -0.972 RESID 62 (L): H 8.423 8.423 7.917 0.506 RESID 63 (Y): N 118.808 118.808 119.344 -0.536 RESID 63 (Y): C 179.740 179.740 177.951 1.789 RESID 63 (Y): CA 61.096 61.096 62.745 -1.649 RESID 63 (Y): CB 37.014 37.014 38.078 -1.064 RESID 63 (Y): H 6.951 6.951 8.700 -1.749 RESID 64 (K): N 120.900 120.900 120.338 0.562 RESID 64 (K): C 179.820 179.820 178.977 0.843 RESID 64 (K): CA 58.815 58.815 59.162 -0.347 RESID 64 (K): CB 31.538 31.538 32.146 -0.608 RESID 64 (K): H 8.789 8.789 8.324 0.465 RESID 65 (S): N 118.160 118.160 113.714 4.446 RESID 65 (S): C 176.913 176.913 176.758 0.155 RESID 65 (S): CA 61.094 61.094 61.811 -0.717 RESID 65 (S): CB 63.219 63.219 62.904 0.315 RESID 65 (S): H 8.547 8.547 7.771 0.776 RESID 66 (K): N 117.215 117.215 122.168 -4.953 RESID 66 (K): C 180.181 180.181 179.141 1.040 RESID 66 (K): CA 58.686 58.686 59.350 -0.664 RESID 66 (K): CB 31.286 31.286 32.243 -0.957 RESID 66 (K): H 8.027 8.027 8.003 0.024 RESID 67 (T): N 109.818 109.818 110.798 -0.980 RESID 67 (T): C 176.580 176.580 175.874 0.706 RESID 67 (T): CA 64.458 64.458 64.689 -0.231 RESID 67 (T): CB 68.750 68.750 68.450 0.300 RESID 67 (T): H 7.855 7.855 8.262 -0.407 RESID 68 (S): N 115.227 115.227 115.645 -0.418 RESID 68 (S): C 174.922 174.922 173.160 1.762 RESID 68 (S): CA 58.781 58.781 58.118 0.663 RESID 68 (S): CB 64.416 64.416 64.462 -0.046 RESID 68 (S): H 7.970 7.970 7.500 0.470 RESID 69 (N): N 121.291 121.291 118.680 2.611 RESID 69 (N): C 173.476 173.476 174.361 -0.885 RESID 69 (N): CA 53.879 53.879 54.740 -0.861 RESID 69 (N): CB 37.874 37.874 37.553 0.321 RESID 69 (N): H 8.047 8.047 8.094 -0.047 RESID 70 (K): N 117.181 117.181 117.713 -0.532 RESID 70 (K): C 173.628 173.628 174.031 -0.403 RESID 70 (K): CA 52.978 52.978 53.212 -0.234 RESID 70 (K): CB 32.954 32.954 34.743 -1.790 RESID 70 (K): H 7.593 7.593 7.487 0.106 RESID 71 (P): C 172.506 172.506 176.237 -3.731 RESID 71 (P): CA 61.842 61.842 63.309 -1.467 RESID 71 (P): CB 31.036 31.036 32.193 -1.157 RESID 72 (L): N 122.686 122.686 126.303 -3.617 RESID 72 (L): C 174.764 174.764 175.398 -0.634 RESID 72 (L): CA 52.206 52.206 53.746 -1.540 RESID 72 (L): CB 43.927 43.927 44.757 -0.830 RESID 72 (L): H 8.907 8.907 8.989 -0.082 RESID 73 (M): N 128.570 128.570 124.333 4.237 RESID 73 (M): C 172.821 172.821 174.875 -2.054 RESID 73 (M): CA 54.285 54.285 53.461 0.824 RESID 73 (M): CB 34.353 34.353 33.922 0.431 RESID 73 (M): H 8.953 8.953 8.821 0.132 RESID 74 (I): N 123.777 123.777 118.613 5.164 RESID 74 (I): C 175.426 175.426 174.480 0.946 RESID 74 (I): CA 59.032 59.032 59.922 -0.890 RESID 74 (I): CB 39.420 39.420 39.363 0.057 RESID 74 (I): H 8.723 8.723 8.937 -0.214 RESID 75 (I): N 126.599 126.599 127.299 -0.700 RESID 75 (I): C 175.404 175.404 175.248 0.156 RESID 75 (I): CA 59.953 59.953 60.719 -0.766 RESID 75 (I): CB 38.907 38.907 36.991 1.916 RESID 75 (I): H 8.579 8.579 8.885 -0.306 RESID 76 (H): N 128.289 128.289 128.976 -0.687 RESID 76 (H): C 174.829 174.829 173.771 1.058 RESID 76 (H): CA 55.881 55.881 56.146 -0.265 RESID 76 (H): CB 28.547 28.547 28.986 -0.439 RESID 76 (H): H 9.162 9.162 8.230 0.932 RESID 77 (H): N 120.585 120.585 120.577 0.008 RESID 77 (H): C 171.293 171.293 172.665 -1.372 RESID 77 (H): CA 54.323 54.323 54.257 0.066 RESID 77 (H): CB 33.828 33.828 32.449 1.379 RESID 77 (H): H 8.874 8.874 7.140 1.734 RESID 78 (L): N 114.371 114.371 115.018 -0.647 RESID 78 (L): C 178.219 178.219 175.246 2.973 RESID 78 (L): CA 53.682 53.682 53.962 -0.280 RESID 78 (L): CB 45.615 45.615 45.230 0.385 RESID 78 (L): H 7.179 7.179 7.958 -0.779 RESID 79 (D): N 123.175 123.175 116.039 7.136 RESID 79 (D): C 178.234 178.234 176.809 1.425 RESID 79 (D): CA 57.048 57.048 54.216 2.832 RESID 79 (D): CB 40.117 40.117 41.878 -1.761 RESID 79 (D): H 8.724 8.724 8.528 0.196 RESID 80 (E): N 115.392 115.392 119.555 -4.163 RESID 80 (E): C 175.390 175.390 176.487 -1.097 RESID 80 (E): CA 56.149 56.149 57.963 -1.814 RESID 80 (E): CB 27.750 27.750 29.587 -1.837 RESID 80 (E): H 9.132 9.132 8.222 0.910 RESID 81 (C): N 125.617 125.617 119.586 6.031 RESID 81 (C): C 175.696 175.696 173.735 1.961 RESID 81 (C): CA 55.858 55.858 56.596 -0.737 RESID 81 (C): CB 29.724 29.724 28.997 0.727 RESID 81 (C): H 7.138 7.138 7.940 -0.802 RESID 82 (P): C 180.699 180.699 177.706 2.993 RESID 82 (P): CA 64.034 64.034 64.816 -0.782 RESID 83 (H): N 125.288 125.288 116.249 9.039 RESID 83 (H): C 179.864 179.864 178.047 1.817 RESID 83 (H): CA 58.718 58.718 59.854 -1.136 RESID 83 (H): CB 28.738 28.738 29.245 -0.507 RESID 83 (H): H 8.800 8.800 7.910 0.890 RESID 84 (S): N 129.791 129.791 114.448 15.343 RESID 84 (S): C 175.786 175.786 176.416 -0.630 RESID 84 (S): CA 63.396 63.396 61.372 2.024 RESID 84 (S): CB 64.599 64.599 62.760 1.839 RESID 84 (S): H 11.465 11.465 8.093 3.372 RESID 85 (Q): N 117.882 117.882 119.128 -1.246 RESID 85 (Q): C 178.630 178.630 178.293 0.337 RESID 85 (Q): CA 57.662 57.662 57.881 -0.219 RESID 85 (Q): CB 26.440 26.440 27.757 -1.317 RESID 85 (Q): H 8.163 8.163 8.435 -0.272 RESID 86 (A): N 121.776 121.776 122.985 -1.209 RESID 86 (A): C 180.910 180.910 179.980 0.930 RESID 86 (A): CA 54.254 54.254 54.862 -0.608 RESID 86 (A): CB 17.555 17.555 18.039 -0.484 RESID 86 (A): H 7.795 7.795 8.170 -0.375 RESID 87 (L): N 118.785 118.785 121.812 -3.027 RESID 87 (L): C 176.496 176.496 178.234 -1.738 RESID 87 (L): CA 56.577 56.577 57.276 -0.700 RESID 87 (L): CB 40.946 40.946 41.602 -0.656 RESID 87 (L): H 7.916 7.916 7.736 0.180 RESID 88 (K): N 120.545 120.545 117.730 2.815 RESID 88 (K): C 177.116 177.116 178.690 -1.574 RESID 88 (K): CA 58.522 58.522 59.270 -0.748 RESID 88 (K): CB 30.562 30.562 32.131 -1.569 RESID 88 (K): H 7.909 7.909 8.188 -0.279 RESID 89 (K): N 114.600 114.600 118.700 -4.100 RESID 89 (K): C 179.007 179.007 179.063 -0.056 RESID 89 (K): CA 58.812 58.812 59.292 -0.480 RESID 89 (K): CB 31.635 31.635 32.502 -0.867 RESID 89 (K): H 6.932 6.932 7.711 -0.779 RESID 90 (V): N 110.508 110.508 118.061 -7.553 RESID 90 (V): C 178.423 178.423 177.486 0.937 RESID 90 (V): CA 63.912 63.912 65.121 -1.208 RESID 90 (V): CB 30.586 30.586 31.019 -0.433 RESID 90 (V): H 6.766 6.766 7.770 -1.004 RESID 91 (F): N 123.851 123.851 121.737 2.114 RESID 91 (F): C 177.911 177.911 176.014 1.897 RESID 91 (F): CA 61.331 61.331 61.781 -0.450 RESID 91 (F): CB 41.010 41.010 38.987 2.023 RESID 91 (F): H 8.693 8.693 8.319 0.374 RESID 92 (A): N 118.354 118.354 119.170 -0.816 RESID 92 (A): C 180.148 180.148 178.432 1.716 RESID 92 (A): CA 53.768 53.768 54.319 -0.551 RESID 92 (A): CB 17.661 17.661 18.419 -0.758 RESID 92 (A): H 8.706 8.706 7.822 0.884 RESID 93 (E): N 112.053 112.053 118.002 -5.949 RESID 93 (E): C 175.951 175.951 177.664 -1.713 RESID 93 (E): CA 55.445 55.445 57.126 -1.681 RESID 93 (E): CB 29.629 29.629 30.593 -0.964 RESID 93 (E): H 7.114 7.114 7.752 -0.638 RESID 94 (N): N 120.186 120.186 120.949 -0.763 RESID 94 (N): C 174.422 174.422 175.987 -1.565 RESID 94 (N): CA 53.611 53.611 54.049 -0.438 RESID 94 (N): CB 38.023 38.023 37.436 0.587 RESID 94 (N): H 7.249 7.249 8.510 -1.261 RESID 95 (K): N 127.094 127.094 121.279 5.815 RESID 95 (K): C 179.401 179.401 177.982 1.419 RESID 95 (K): CA 58.814 58.814 60.150 -1.336 RESID 95 (K): CB 31.138 31.138 32.139 -1.002 RESID 95 (K): H 8.649 8.649 8.531 0.118 RESID 96 (E): N 119.095 119.095 118.880 0.215 RESID 96 (E): C 179.955 179.955 179.080 0.875 RESID 96 (E): CA 59.426 59.426 59.375 0.051 RESID 96 (E): CB 28.366 28.366 29.143 -0.777 RESID 96 (E): H 7.960 7.960 8.237 -0.277 RESID 97 (I): N 122.469 122.469 119.737 2.732 RESID 97 (I): C 177.489 177.489 178.348 -0.859 RESID 97 (I): CA 65.266 65.266 65.401 -0.135 RESID 97 (I): CB 36.729 36.729 37.786 -1.057 RESID 97 (I): H 8.465 8.465 7.941 0.524 RESID 98 (Q): N 115.266 115.266 118.396 -3.130 RESID 98 (Q): C 178.476 178.476 178.101 0.375 RESID 98 (Q): CA 58.038 58.038 59.157 -1.119 RESID 98 (Q): CB 27.988 27.988 28.135 -0.147 RESID 98 (Q): H 8.023 8.023 7.527 0.496 RESID 99 (K): N 116.152 116.152 119.472 -3.320 RESID 99 (K): C 180.132 180.132 179.125 1.007 RESID 99 (K): CA 57.345 57.345 59.497 -2.152 RESID 99 (K): CB 31.020 31.020 32.358 -1.338 RESID 99 (K): H 7.548 7.548 7.969 -0.421 RESID 100 (L): N 122.371 122.371 117.133 5.238 RESID 100 (L): C 178.767 178.767 178.069 0.698 RESID 100 (L): CA 56.583 56.583 56.611 -0.028 RESID 100 (L): CB 40.767 40.767 41.443 -0.676 RESID 100 (L): H 7.907 7.907 7.893 0.014 RESID 101 (A): N 119.317 119.317 120.674 -1.357 RESID 101 (A): C 177.824 177.824 179.332 -1.508 RESID 101 (A): CA 54.203 54.203 53.987 0.216 RESID 101 (A): CB 16.828 16.828 19.218 -2.390 RESID 101 (A): H 8.470 8.470 7.976 0.494 RESID 102 (E): N 112.370 112.370 116.867 -4.497 RESID 102 (E): C 178.662 178.662 177.377 1.285 RESID 102 (E): CA 57.826 57.826 58.770 -0.944 RESID 102 (E): CB 29.052 29.052 30.395 -1.343 RESID 102 (E): H 7.014 7.014 8.508 -1.494 RESID 103 (Q): N 116.027 116.027 117.655 -1.628 RESID 103 (Q): C 173.459 173.459 175.405 -1.946 RESID 103 (Q): CA 55.610 55.610 56.741 -1.131 RESID 103 (Q): CB 27.844 27.844 28.792 -0.948 RESID 103 (Q): H 8.162 8.162 7.811 0.351 RESID 104 (F): N 116.764 116.764 117.980 -1.216 RESID 104 (F): C 177.709 177.709 174.289 3.420 RESID 104 (F): CA 56.810 56.810 56.727 0.083 RESID 104 (F): CB 39.974 39.974 42.261 -2.287 RESID 104 (F): H 7.647 7.647 7.264 0.383 RESID 105 (V): N 120.752 120.752 118.289 2.463 RESID 105 (V): C 174.511 174.511 174.792 -0.281 RESID 105 (V): CA 62.808 62.808 61.379 1.429 RESID 105 (V): CB 30.646 30.646 32.792 -2.146 RESID 105 (V): H 8.932 8.932 8.443 0.489 RESID 106 (L): N 128.637 128.637 124.400 4.237 RESID 106 (L): C 175.393 175.393 175.391 0.002 RESID 106 (L): CA 53.338 53.338 54.165 -0.827 RESID 106 (L): CB 43.767 43.767 44.768 -1.001 RESID 106 (L): H 8.450 8.450 8.301 0.149 RESID 107 (L): N 123.849 123.849 121.454 2.395 RESID 107 (L): C 174.424 174.424 174.767 -0.343 RESID 107 (L): CA 53.213 53.213 53.867 -0.654 RESID 107 (L): CB 46.228 46.228 45.712 0.516 RESID 107 (L): H 8.313 8.313 8.386 -0.073 RESID 108 (N): N 124.978 124.978 120.473 4.505 RESID 108 (N): C 172.081 172.081 173.911 -1.830 RESID 108 (N): CA 51.790 51.790 52.246 -0.456 RESID 108 (N): CB 41.416 41.416 40.458 0.958 RESID 108 (N): H 9.844 9.844 8.635 1.209 RESID 109 (L): N 121.862 121.862 124.268 -2.406 RESID 109 (L): C 175.859 175.859 176.066 -0.207 RESID 109 (L): CA 52.919 52.919 54.833 -1.914 RESID 109 (L): CB 46.467 46.467 43.719 2.748 RESID 109 (L): H 8.511 8.511 7.843 0.668 RESID 110 (V): N 111.424 111.424 119.576 -8.152 RESID 110 (V): C 175.323 175.323 174.883 0.440 RESID 110 (V): CA 58.659 58.659 61.664 -3.005 RESID 110 (V): CB 30.253 30.253 31.476 -1.223 RESID 110 (V): H 8.681 8.681 8.305 0.376 RESID 111 (Y): N 124.309 124.309 121.757 2.552 RESID 111 (Y): C 174.858 174.858 174.005 0.853 RESID 111 (Y): CA 57.160 57.160 56.981 0.179 RESID 111 (Y): CB 41.452 41.452 42.219 -0.768 RESID 111 (Y): H 7.200 7.200 7.448 -0.248 RESID 112 (E): N 125.982 125.982 123.995 1.987 RESID 112 (E): C 178.110 178.110 175.672 2.438 RESID 112 (E): CA 57.273 57.273 58.212 -0.939 RESID 112 (E): CB 28.812 28.812 29.563 -0.751 RESID 112 (E): H 7.321 7.321 8.041 -0.720 RESID 113 (T): N 117.894 117.894 115.710 2.184 RESID 113 (T): C 175.758 175.758 175.070 0.688 RESID 113 (T): CA 61.621 61.621 62.744 -1.123 RESID 113 (T): CB 70.448 70.448 69.942 0.506 RESID 113 (T): H 8.256 8.256 8.331 -0.075 RESID 114 (T): N 107.131 107.131 120.248 -13.117 RESID 114 (T): C 174.674 174.674 174.063 0.611 RESID 114 (T): CA 60.840 60.840 62.236 -1.397 RESID 114 (T): CB 68.228 68.228 68.412 -0.184 RESID 114 (T): H 8.435 8.435 8.151 0.284 RESID 115 (D): N 121.256 121.256 126.860 -5.604 RESID 115 (D): C 178.268 178.268 177.521 0.747 RESID 115 (D): CA 52.811 52.811 55.333 -2.522 RESID 115 (D): CB 40.720 40.720 42.165 -1.445 RESID 115 (D): H 7.846 7.846 8.157 -0.311 RESID 116 (K): N 128.564 128.564 124.099 4.465 RESID 116 (K): C 179.359 179.359 176.325 3.034 RESID 116 (K): CA 57.462 57.462 58.075 -0.612 RESID 116 (K): CB 30.250 30.250 31.445 -1.195 RESID 116 (K): H 8.800 8.800 8.747 0.053 RESID 117 (H): N 117.867 117.867 115.494 2.373 RESID 117 (H): C 176.206 176.206 175.745 0.461 RESID 117 (H): CA 57.529 57.529 57.436 0.093 RESID 117 (H): CB 27.280 27.280 30.486 -3.206 RESID 117 (H): H 8.702 8.702 7.673 1.029 RESID 118 (L): N 113.534 113.534 121.256 -7.722 RESID 118 (L): C 176.369 176.369 175.829 0.540 RESID 118 (L): CA 53.560 53.560 56.588 -3.028 RESID 118 (L): CB 40.759 40.759 43.254 -2.494 RESID 118 (L): H 7.306 7.306 8.085 -0.779 RESID 119 (S): N 111.737 111.737 111.273 0.464 RESID 119 (S): C 174.190 174.190 172.975 1.215 RESID 119 (S): CA 55.128 55.128 55.423 -0.295 RESID 119 (S): CB 61.634 61.634 63.971 -2.337 RESID 119 (S): H 7.252 7.252 7.436 -0.184 RESID 120 (P): C 178.288 178.288 177.061 1.227 RESID 120 (P): CA 64.797 64.797 64.302 0.495 RESID 120 (P): CB 31.183 31.183 31.916 -0.733 RESID 121 (D): N 117.572 117.572 116.003 1.569 RESID 121 (D): C 175.037 175.037 177.873 -2.836 RESID 121 (D): CA 51.638 51.638 54.605 -2.967 RESID 121 (D): CB 39.655 39.655 40.475 -0.820 RESID 121 (D): H 8.883 8.883 8.397 0.486 RESID 122 (G): N 106.669 106.669 107.897 -1.228 RESID 122 (G): C 173.695 173.695 174.574 -0.879 RESID 122 (G): CA 43.375 43.375 44.867 -1.492 RESID 122 (G): H 6.948 6.948 8.149 -1.201 RESID 123 (Q): N 118.297 118.297 118.353 -0.056 RESID 123 (Q): C 174.512 174.512 176.466 -1.954 RESID 123 (Q): CA 54.168 54.168 56.450 -2.282 RESID 123 (Q): CB 26.442 26.442 28.986 -2.545 RESID 123 (Q): H 8.203 8.203 7.947 0.256 RESID 124 (Y): N 117.012 117.012 119.771 -2.759 RESID 124 (Y): C 173.676 173.676 176.360 -2.684 RESID 124 (Y): CA 54.260 54.260 58.814 -4.554 RESID 124 (Y): CB 38.154 38.154 38.840 -0.686 RESID 124 (Y): H 5.919 5.919 7.720 -1.801 RESID 125 (V): N 109.046 109.046 117.377 -8.331 RESID 125 (V): C 173.584 173.584 174.193 -0.609 RESID 125 (V): CA 57.497 57.497 63.296 -5.799 RESID 125 (V): CB 34.383 34.383 28.973 5.410 RESID 125 (V): H 8.276 8.276 7.532 0.744 RESID 126 (P): C 176.439 176.439 175.691 0.748 RESID 126 (P): CA 61.711 61.711 63.186 -1.475 RESID 126 (P): CB 33.249 33.249 29.751 3.498 RESID 127 (R): N 121.468 121.468 125.326 -3.858 RESID 127 (R): C 175.561 175.561 174.830 0.731 RESID 127 (R): CA 55.356 55.356 54.002 1.354 RESID 127 (R): CB 31.219 31.219 30.461 0.758 RESID 127 (R): H 8.685 8.685 8.101 0.585 RESID 128 (I): N 127.776 127.776 124.227 3.549 RESID 128 (I): C 173.726 173.726 175.660 -1.934 RESID 128 (I): CA 60.669 60.669 61.147 -0.478 RESID 128 (I): CB 37.976 37.976 36.618 1.358 RESID 128 (I): H 9.060 9.060 8.481 0.579 RESID 129 (M): N 122.209 122.209 125.932 -3.723 RESID 129 (M): C 174.465 174.465 174.745 -0.280 RESID 129 (M): CA 50.838 50.838 55.238 -4.400 RESID 129 (M): CB 33.661 33.661 34.858 -1.197 RESID 129 (M): H 8.513 8.513 8.140 0.373 RESID 130 (F): N 117.585 117.585 117.727 -0.142 RESID 130 (F): C 175.112 175.112 175.314 -0.202 RESID 130 (F): CA 55.976 55.976 56.072 -0.096 RESID 130 (F): CB 41.078 41.078 43.147 -2.069 RESID 130 (F): H 8.538 8.538 8.424 0.114 RESID 131 (V): N 122.666 122.666 119.844 2.822 RESID 131 (V): C 174.612 174.612 175.528 -0.916 RESID 131 (V): CA 60.865 60.865 60.882 -0.017 RESID 131 (V): CB 34.108 34.108 34.277 -0.169 RESID 131 (V): H 9.863 9.863 9.174 0.689 RESID 132 (D): N 127.691 127.691 128.650 -0.959 RESID 132 (D): C 175.227 175.227 176.441 -1.214 RESID 132 (D): CA 52.633 52.633 55.071 -2.438 RESID 132 (D): CB 44.823 44.823 40.316 4.507 RESID 132 (D): H 8.397 8.397 8.541 -0.144 RESID 133 (P): C 176.032 176.032 177.765 -1.733 RESID 133 (P): CA 64.753 64.753 65.570 -0.818 RESID 133 (P): CB 31.155 31.155 31.730 -0.575 RESID 134 (S): N 110.967 110.967 112.740 -1.773 RESID 134 (S): C 175.632 175.632 174.943 0.689 RESID 134 (S): CA 59.832 59.832 58.990 0.842 RESID 134 (S): CB 63.762 63.762 62.873 0.889 RESID 134 (S): H 8.161 8.161 8.314 -0.153 RESID 135 (L): N 118.152 118.152 119.888 -1.736 RESID 135 (L): C 176.198 176.198 175.242 0.956 RESID 135 (L): CA 56.074 56.074 55.829 0.245 RESID 135 (L): CB 35.932 35.932 39.942 -4.010 RESID 135 (L): H 9.193 9.193 8.182 1.011 RESID 136 (T): N 115.651 115.651 110.465 5.186 RESID 136 (T): C 174.057 174.057 174.967 -0.910 RESID 136 (T): CA 61.580 61.580 60.010 1.570 RESID 136 (T): CB 69.849 69.849 70.037 -0.188 RESID 136 (T): H 6.989 6.989 7.567 -0.578 RESID 137 (V): N 128.649 128.649 128.176 0.473 RESID 137 (V): C 177.458 177.458 176.078 1.380 RESID 137 (V): CA 63.625 63.625 62.801 0.824 RESID 137 (V): CB 30.951 30.951 30.742 0.209 RESID 137 (V): H 8.994 8.994 9.095 -0.101 RESID 138 (R): N 128.197 128.197 127.301 0.896 RESID 138 (R): C 177.685 177.685 176.202 1.483 RESID 138 (R): CA 50.447 50.447 55.708 -5.261 RESID 138 (R): CB 24.188 24.188 28.851 -4.662 RESID 138 (R): H 9.367 9.367 8.648 0.719 RESID 139 (A): N 130.271 130.271 126.671 3.600 RESID 139 (A): C 177.749 177.749 177.566 0.183 RESID 139 (A): CA 53.022 53.022 54.421 -1.399 RESID 139 (A): CB 17.265 17.265 19.049 -1.784 RESID 139 (A): H 8.318 8.318 8.137 0.181 RESID 140 (D): N 113.430 113.430 116.539 -3.109 RESID 140 (D): C 175.448 175.448 176.148 -0.700 RESID 140 (D): CA 53.735 53.735 54.264 -0.529 RESID 140 (D): CB 38.561 38.561 40.033 -1.472 RESID 140 (D): H 9.629 9.629 8.217 1.412 RESID 141 (I): N 122.759 122.759 120.953 1.806 RESID 141 (I): C 175.076 175.076 175.108 -0.032 RESID 141 (I): CA 62.021 62.021 61.241 0.780 RESID 141 (I): CB 35.194 35.194 37.653 -2.459 RESID 141 (I): H 7.527 7.527 7.399 0.128 RESID 142 (T): N 117.199 117.199 123.812 -6.613 RESID 142 (T): C 176.229 176.229 174.174 2.055 RESID 142 (T): CA 58.802 58.802 60.624 -1.822 RESID 142 (T): CB 71.240 71.240 71.395 -0.155 RESID 142 (T): H 7.794 7.794 7.838 -0.044 RESID 143 (G): N 109.586 109.586 107.117 2.469 RESID 143 (G): C 174.709 174.709 175.176 -0.467 RESID 143 (G): CA 43.792 43.792 44.124 -0.333 RESID 143 (G): H 8.879 8.879 8.141 0.738 RESID 144 (R): N 116.047 116.047 120.648 -4.601 RESID 144 (R): C 176.906 176.906 177.959 -1.053 RESID 144 (R): CA 55.626 55.626 58.198 -2.572 RESID 144 (R): CB 29.907 29.907 30.532 -0.625 RESID 144 (R): H 8.132 8.132 8.600 -0.468 RESID 145 (Y): N 122.752 122.752 119.638 3.114 RESID 145 (Y): C 177.027 177.027 175.996 1.031 RESID 145 (Y): CA 56.834 56.834 55.793 1.041 RESID 145 (Y): CB 36.495 36.495 36.509 -0.014 RESID 145 (Y): H 8.827 8.827 8.337 0.490 RESID 146 (S): N 119.780 119.780 118.782 0.998 RESID 146 (S): C 175.287 175.287 176.130 -0.843 RESID 146 (S): CA 60.280 60.280 61.221 -0.941 RESID 146 (S): CB 62.075 62.075 63.473 -1.398 RESID 146 (S): H 8.598 8.598 8.193 0.405 RESID 147 (N): N 115.945 115.945 117.632 -1.687 RESID 147 (N): C 173.978 173.978 176.352 -2.374 RESID 147 (N): CA 52.888 52.888 55.142 -2.254 RESID 147 (N): CB 36.874 36.874 37.939 -1.065 RESID 147 (N): H 8.356 8.356 8.685 -0.329 RESID 148 (R): N 121.457 121.457 119.426 2.031 RESID 148 (R): C 176.648 176.648 177.773 -1.125 RESID 148 (R): CA 54.805 54.805 57.900 -3.095 RESID 148 (R): CB 29.903 29.903 31.237 -1.334 RESID 148 (R): H 6.738 6.738 8.146 -1.408 RESID 149 (L): N 125.677 125.677 120.758 4.919 RESID 149 (L): C 176.112 176.112 175.497 0.615 RESID 149 (L): CA 57.150 57.150 55.141 2.009 RESID 149 (L): CB 42.097 42.097 41.495 0.602 RESID 149 (L): H 9.922 9.922 7.656 2.266 RESID 150 (Y): N 115.012 115.012 119.015 -4.003 RESID 150 (Y): C 174.825 174.825 174.727 0.098 RESID 150 (Y): CA 55.560 55.560 58.633 -3.073 RESID 150 (Y): CB 37.965 37.965 38.852 -0.887 RESID 150 (Y): H 8.258 8.258 7.782 0.476 RESID 151 (A): N 121.080 121.080 123.156 -2.076 RESID 151 (A): C 177.864 177.864 176.064 1.800 RESID 151 (A): CA 51.129 51.129 50.233 0.896 RESID 151 (A): CB 20.351 20.351 17.631 2.720 RESID 151 (A): H 7.482 7.482 7.550 -0.068 RESID 152 (Y): N 115.067 115.067 123.098 -8.031 RESID 152 (Y): C 174.050 174.050 175.726 -1.676 RESID 152 (Y): CA 57.671 57.671 58.776 -1.105 RESID 152 (Y): CB 41.937 41.937 36.198 5.739 RESID 152 (Y): H 6.857 6.857 8.373 -1.516 RESID 153 (E): N 122.450 122.450 123.460 -1.010 RESID 153 (E): C 176.201 176.201 176.331 -0.130 RESID 153 (E): CA 53.729 53.729 54.820 -1.091 RESID 153 (E): CB 28.636 28.636 29.681 -1.045 RESID 153 (E): H 9.536 9.536 8.340 1.196 RESID 154 (P): C 176.899 176.899 175.904 0.995 RESID 154 (P): CA 65.756 65.756 64.919 0.837 RESID 154 (P): CB 30.755 30.755 31.799 -1.044 RESID 155 (A): N 114.498 114.498 115.729 -1.231 RESID 155 (A): C 178.871 178.871 178.395 0.476 RESID 155 (A): CA 52.672 52.672 51.372 1.300 RESID 155 (A): CB 17.901 17.901 19.342 -1.441 RESID 155 (A): H 7.732 7.732 7.802 -0.070 RESID 156 (D): N 117.305 117.305 120.506 -3.201 RESID 156 (D): C 177.113 177.113 177.599 -0.486 RESID 156 (D): CA 54.375 54.375 57.068 -2.693 RESID 156 (D): CB 41.607 41.607 40.771 0.836 RESID 156 (D): H 8.502 8.502 8.278 0.224 RESID 157 (T): N 111.209 111.209 112.475 -1.266 RESID 157 (T): C 176.398 176.398 176.149 0.249 RESID 157 (T): CA 66.146 66.146 65.839 0.307 RESID 157 (T): CB 67.291 67.291 67.617 -0.326 RESID 157 (T): H 7.417 7.417 8.097 -0.680 RESID 158 (A): N 123.521 123.521 124.789 -1.268 RESID 158 (A): C 180.369 180.369 179.341 1.028 RESID 158 (A): CA 55.003 55.003 55.152 -0.149 RESID 158 (A): CB 16.650 16.650 18.095 -1.445 RESID 158 (A): H 8.625 8.625 7.639 0.986 RESID 159 (L): N 121.062 121.062 118.761 2.301 RESID 159 (L): C 178.678 178.678 178.827 -0.149 RESID 159 (L): CA 56.880 56.880 57.616 -0.736 RESID 159 (L): CB 40.857 40.857 40.834 0.023 RESID 159 (L): H 7.431 7.431 8.487 -1.056 RESID 160 (L): N 119.561 119.561 120.844 -1.283 RESID 160 (L): C 178.508 178.508 179.026 -0.518 RESID 160 (L): CA 57.947 57.947 58.095 -0.148 RESID 160 (L): CB 39.786 39.786 41.587 -1.801 RESID 160 (L): H 8.436 8.436 7.645 0.791 RESID 161 (L): N 119.747 119.747 118.911 0.836 RESID 161 (L): C 179.246 179.246 179.255 -0.009 RESID 161 (L): CA 57.917 57.917 58.228 -0.311 RESID 161 (L): CB 41.010 41.010 40.185 0.825 RESID 161 (L): H 8.101 8.101 8.817 -0.716 RESID 162 (D): N 118.731 118.731 119.507 -0.776 RESID 162 (D): C 179.621 179.621 178.879 0.742 RESID 162 (D): CA 57.219 57.219 57.474 -0.255 RESID 162 (D): CB 39.870 39.870 40.795 -0.925 RESID 162 (D): H 7.865 7.865 8.494 -0.629 RESID 163 (N): N 121.966 121.966 118.206 3.760 RESID 163 (N): C 177.513 177.513 177.518 -0.005 RESID 163 (N): CA 54.064 54.064 56.126 -2.062 RESID 163 (N): CB 36.187 36.187 38.578 -2.391 RESID 163 (N): H 8.714 8.714 8.468 0.246 RESID 164 (M): N 122.224 122.224 119.534 2.690 RESID 164 (M): C 178.663 178.663 178.327 0.336 RESID 164 (M): CA 59.059 59.059 59.878 -0.819 RESID 164 (M): CB 33.742 33.742 32.649 1.093 RESID 164 (M): H 8.694 8.694 8.148 0.546 RESID 165 (K): N 116.977 116.977 118.146 -1.169 RESID 165 (K): C 180.385 180.385 178.870 1.515 RESID 165 (K): CA 60.025 60.025 59.632 0.393 RESID 165 (K): CB 30.867 30.867 32.071 -1.204 RESID 165 (K): H 7.753 7.753 8.585 -0.832 RESID 166 (K): N 120.316 120.316 118.621 1.695 RESID 166 (K): C 179.593 179.593 178.835 0.758 RESID 166 (K): CA 59.679 59.679 58.807 0.872 RESID 166 (K): CB 31.918 31.918 32.304 -0.386 RESID 166 (K): H 7.918 7.918 8.094 -0.176 RESID 167 (A): N 122.128 122.128 123.232 -1.104 RESID 167 (A): C 177.994 177.994 178.823 -0.829 RESID 167 (A): CA 53.695 53.695 54.481 -0.786 RESID 167 (A): CB 17.347 17.347 18.432 -1.085 RESID 167 (A): H 7.795 7.795 8.049 -0.254 RESID 168 (L): N 113.535 113.535 112.515 1.020 RESID 168 (L): C 177.695 177.695 176.257 1.438 RESID 168 (L): CA 55.413 55.413 55.463 -0.050 RESID 168 (L): CB 41.048 41.048 40.479 0.569 RESID 168 (L): H 7.004 7.004 7.522 -0.518 RESID 169 (K): N 122.848 122.848 120.327 2.521 RESID 169 (K): C 174.639 174.639 175.796 -1.157 RESID 169 (K): CA 54.990 54.990 55.221 -0.231 RESID 169 (K): CB 28.705 28.705 33.742 -5.037 RESID 169 (K): H 7.184 7.184 7.336 -0.152 RESID 170 (L): N 120.223 120.223 123.486 -3.263 RESID 170 (L): C 178.839 178.839 177.542 1.297 RESID 170 (L): CA 54.406 54.406 55.198 -0.792 RESID 170 (L): CB 39.889 39.889 42.711 -2.822 RESID 170 (L): H 7.300 7.300 8.458 -1.158 RESID 171 (L): N 119.810 119.810 114.790 5.020 RESID 171 (L): C 178.609 178.609 176.702 1.907 RESID 171 (L): CA 55.289 55.289 54.726 0.563 RESID 171 (L): CB 40.676 40.676 42.947 -2.271 RESID 171 (L): H 8.608 8.608 8.183 0.425 RESID 172 (K): N 120.729 120.729 120.735 -0.006 RESID 172 (K): C 176.728 176.728 175.642 1.086 RESID 172 (K): CA 55.451 55.451 56.073 -0.622 RESID 172 (K): CB 31.752 31.752 34.819 -3.067 RESID 172 (K): H 8.450 8.450 7.558 0.892 RESID 173 (T): N 116.281 116.281 113.019 3.262 RESID 173 (T): C 174.592 174.592 175.694 -1.102 RESID 173 (T): CA 61.468 61.468 62.635 -1.167 RESID 173 (T): CB 69.237 69.237 69.367 -0.130 RESID 173 (T): H 8.086 8.086 8.250 -0.164 RESID 174 (E): N 123.493 123.493 121.037 2.456 RESID 174 (E): C 175.505 175.505 176.185 -0.680 RESID 174 (E): CA 55.752 55.752 57.106 -1.354 RESID 174 (E): CB 29.506 29.506 30.198 -0.692 RESID 174 (E): H 8.277 8.277 8.686 -0.409 N HA C CA CB H RESID 42 (Q): 2.263 ----- 2.805 1.570 0.375 0.694 RESID 43 (T): -2.483 ----- -1.170 -3.349 1.258 -0.290 RESID 44 (L): -9.052 ----- 1.104 -1.137 0.652 -1.240 RESID 45 (S): 1.121 ----- 0.218 0.017 1.548 0.845 RESID 46 (R): -8.403 ----- -1.446 -1.419 -2.305 -0.756 RESID 47 (G): -2.405 ----- 0.942 0.394 ----- -0.528 RESID 48 (W): -3.734 ----- -1.420 0.420 -0.594 -0.810 RESID 49 (G): -4.075 ----- 2.178 4.332 ----- -0.552 RESID 50 (D): 10.203 ----- 0.025 0.848 -1.690 1.794 RESID 51 (Q): 0.957 ----- -0.157 -0.450 -3.461 0.353 RESID 52 (L): 1.656 ----- 0.410 -2.722 -0.926 -0.734 RESID 53 (I): 3.567 ----- 1.361 0.069 -5.428 0.485 RESID 54 (W): 5.818 ----- 0.229 -0.572 2.148 1.495 RESID 55 (T): -2.868 ----- -0.547 -1.627 0.240 0.595 RESID 56 (Q): 1.093 ----- 0.076 4.097 -3.257 0.960 RESID 57 (T): -16.821 ----- 0.207 -4.830 2.828 -1.498 RESID 58 (Y): -2.810 ----- -0.426 -3.325 -0.552 0.716 RESID 59 (E): -1.185 ----- 0.080 -0.366 -2.265 1.103 RESID 60 (E): 2.064 ----- -0.801 -1.681 0.002 -1.554 RESID 61 (A): 1.775 ----- -0.276 -0.054 -0.098 0.522 RESID 62 (L): -0.577 ----- -0.683 -0.867 -0.972 0.506 RESID 63 (Y): -0.536 ----- 1.789 -1.649 -1.064 -1.749 RESID 64 (K): 0.562 ----- 0.843 -0.347 -0.608 0.465 RESID 65 (S): 4.446 ----- 0.155 -0.717 0.315 0.776 RESID 66 (K): -4.953 ----- 1.040 -0.664 -0.957 0.024 RESID 67 (T): -0.980 ----- 0.706 -0.231 0.300 -0.407 RESID 68 (S): -0.418 ----- 1.762 0.663 -0.046 0.470 RESID 69 (N): 2.611 ----- -0.885 -0.861 0.321 -0.047 RESID 70 (K): -0.532 ----- -0.403 -0.234 -1.790 0.106 RESID 71 (P): ----- ----- -3.731 -1.467 -1.157 ----- RESID 72 (L): -3.617 ----- -0.634 -1.540 -0.830 -0.082 RESID 73 (M): 4.237 ----- -2.054 0.824 0.431 0.132 RESID 74 (I): 5.164 ----- 0.946 -0.890 0.057 -0.214 RESID 75 (I): -0.700 ----- 0.156 -0.766 1.916 -0.306 RESID 76 (H): -0.687 ----- 1.058 -0.265 -0.439 0.932 RESID 77 (H): 0.008 ----- -1.372 0.066 1.379 1.734 RESID 78 (L): -0.647 ----- 2.973 -0.280 0.385 -0.779 RESID 79 (D): 7.136 ----- 1.425 2.832 -1.761 0.196 RESID 80 (E): -4.163 ----- -1.097 -1.814 -1.837 0.910 RESID 81 (C): 6.031 ----- 1.961 -0.737 0.727 -0.802 RESID 82 (P): ----- ----- 2.993 -0.782 ----- ----- RESID 83 (H): 9.039 ----- 1.817 -1.136 -0.507 0.890 RESID 84 (S): 15.343 ----- -0.630 2.024 1.839 3.372 RESID 85 (Q): -1.246 ----- 0.337 -0.219 -1.317 -0.272 RESID 86 (A): -1.209 ----- 0.930 -0.608 -0.484 -0.375 RESID 87 (L): -3.027 ----- -1.738 -0.700 -0.656 0.180 RESID 88 (K): 2.815 ----- -1.574 -0.748 -1.569 -0.279 RESID 89 (K): -4.100 ----- -0.056 -0.480 -0.867 -0.779 RESID 90 (V): -7.553 ----- 0.937 -1.208 -0.433 -1.004 RESID 91 (F): 2.114 ----- 1.897 -0.450 2.023 0.374 RESID 92 (A): -0.816 ----- 1.716 -0.551 -0.758 0.884 RESID 93 (E): -5.949 ----- -1.713 -1.681 -0.964 -0.638 RESID 94 (N): -0.763 ----- -1.565 -0.438 0.587 -1.261 RESID 95 (K): 5.815 ----- 1.419 -1.336 -1.002 0.118 RESID 96 (E): 0.215 ----- 0.875 0.051 -0.777 -0.277 RESID 97 (I): 2.732 ----- -0.859 -0.135 -1.057 0.524 RESID 98 (Q): -3.130 ----- 0.375 -1.119 -0.147 0.496 RESID 99 (K): -3.320 ----- 1.007 -2.152 -1.338 -0.421 RESID 100 (L): 5.238 ----- 0.698 -0.028 -0.676 0.014 RESID 101 (A): -1.357 ----- -1.508 0.216 -2.390 0.494 RESID 102 (E): -4.497 ----- 1.285 -0.944 -1.343 -1.494 RESID 103 (Q): -1.628 ----- -1.946 -1.131 -0.948 0.351 RESID 104 (F): -1.216 ----- 3.420 0.083 -2.287 0.383 RESID 105 (V): 2.463 ----- -0.281 1.429 -2.146 0.489 RESID 106 (L): 4.237 ----- 0.002 -0.827 -1.001 0.149 RESID 107 (L): 2.395 ----- -0.343 -0.654 0.516 -0.073 RESID 108 (N): 4.505 ----- -1.830 -0.456 0.958 1.209 RESID 109 (L): -2.406 ----- -0.207 -1.914 2.748 0.668 RESID 110 (V): -8.152 ----- 0.440 -3.005 -1.223 0.376 RESID 111 (Y): 2.552 ----- 0.853 0.179 -0.768 -0.248 RESID 112 (E): 1.987 ----- 2.438 -0.939 -0.751 -0.720 RESID 113 (T): 2.184 ----- 0.688 -1.123 0.506 -0.075 RESID 114 (T): -13.117 ----- 0.611 -1.397 -0.184 0.284 RESID 115 (D): -5.604 ----- 0.747 -2.522 -1.445 -0.311 RESID 116 (K): 4.465 ----- 3.034 -0.612 -1.195 0.053 RESID 117 (H): 2.373 ----- 0.461 0.093 -3.206 1.029 RESID 118 (L): -7.722 ----- 0.540 -3.028 -2.494 -0.779 RESID 119 (S): 0.464 ----- 1.215 -0.295 -2.337 -0.184 RESID 120 (P): ----- ----- 1.227 0.495 -0.733 ----- RESID 121 (D): 1.569 ----- -2.836 -2.967 -0.820 0.486 RESID 122 (G): -1.228 ----- -0.879 -1.492 ----- -1.201 RESID 123 (Q): -0.056 ----- -1.954 -2.282 -2.545 0.256 RESID 124 (Y): -2.759 ----- -2.684 -4.554 -0.686 -1.801 RESID 125 (V): -8.331 ----- -0.609 -5.799 5.410 0.744 RESID 126 (P): ----- ----- 0.748 -1.475 3.498 ----- RESID 127 (R): -3.858 ----- 0.731 1.354 0.758 0.585 RESID 128 (I): 3.549 ----- -1.934 -0.478 1.358 0.579 RESID 129 (M): -3.723 ----- -0.280 -4.400 -1.197 0.373 RESID 130 (F): -0.142 ----- -0.202 -0.096 -2.069 0.114 RESID 131 (V): 2.822 ----- -0.916 -0.017 -0.169 0.689 RESID 132 (D): -0.959 ----- -1.214 -2.438 4.507 -0.144 RESID 133 (P): ----- ----- -1.733 -0.818 -0.575 ----- RESID 134 (S): -1.773 ----- 0.689 0.842 0.889 -0.153 RESID 135 (L): -1.736 ----- 0.956 0.245 -4.010 1.011 RESID 136 (T): 5.186 ----- -0.910 1.570 -0.188 -0.578 RESID 137 (V): 0.473 ----- 1.380 0.824 0.209 -0.101 RESID 138 (R): 0.896 ----- 1.483 -5.261 -4.662 0.719 RESID 139 (A): 3.600 ----- 0.183 -1.399 -1.784 0.181 RESID 140 (D): -3.109 ----- -0.700 -0.529 -1.472 1.412 RESID 141 (I): 1.806 ----- -0.032 0.780 -2.459 0.128 RESID 142 (T): -6.613 ----- 2.055 -1.822 -0.155 -0.044 RESID 143 (G): 2.469 ----- -0.467 -0.333 ----- 0.738 RESID 144 (R): -4.601 ----- -1.053 -2.572 -0.625 -0.468 RESID 145 (Y): 3.114 ----- 1.031 1.041 -0.014 0.490 RESID 146 (S): 0.998 ----- -0.843 -0.941 -1.398 0.405 RESID 147 (N): -1.687 ----- -2.374 -2.254 -1.065 -0.329 RESID 148 (R): 2.031 ----- -1.125 -3.095 -1.334 -1.408 RESID 149 (L): 4.919 ----- 0.615 2.009 0.602 2.266 RESID 150 (Y): -4.003 ----- 0.098 -3.073 -0.887 0.476 RESID 151 (A): -2.076 ----- 1.800 0.896 2.720 -0.068 RESID 152 (Y): -8.031 ----- -1.676 -1.105 5.739 -1.516 RESID 153 (E): -1.010 ----- -0.130 -1.091 -1.045 1.196 RESID 154 (P): ----- ----- 0.995 0.837 -1.044 ----- RESID 155 (A): -1.231 ----- 0.476 1.300 -1.441 -0.070 RESID 156 (D): -3.201 ----- -0.486 -2.693 0.836 0.224 RESID 157 (T): -1.266 ----- 0.249 0.307 -0.326 -0.680 RESID 158 (A): -1.268 ----- 1.028 -0.149 -1.445 0.986 RESID 159 (L): 2.301 ----- -0.149 -0.736 0.023 -1.056 RESID 160 (L): -1.283 ----- -0.518 -0.148 -1.801 0.791 RESID 161 (L): 0.836 ----- -0.009 -0.311 0.825 -0.716 RESID 162 (D): -0.776 ----- 0.742 -0.255 -0.925 -0.629 RESID 163 (N): 3.760 ----- -0.005 -2.062 -2.391 0.246 RESID 164 (M): 2.690 ----- 0.336 -0.819 1.093 0.546 RESID 165 (K): -1.169 ----- 1.515 0.393 -1.204 -0.832 RESID 166 (K): 1.695 ----- 0.758 0.872 -0.386 -0.176 RESID 167 (A): -1.104 ----- -0.829 -0.786 -1.085 -0.254 RESID 168 (L): 1.020 ----- 1.438 -0.050 0.569 -0.518 RESID 169 (K): 2.521 ----- -1.157 -0.231 -5.037 -0.152 RESID 170 (L): -3.263 ----- 1.297 -0.792 -2.822 -1.158 RESID 171 (L): 5.020 ----- 1.907 0.563 -2.271 0.425 RESID 172 (K): -0.006 ----- 1.086 -0.622 -3.067 0.892 RESID 173 (T): 3.262 ----- -1.102 -1.167 -0.130 -0.164 RESID 174 (E): 2.456 ----- -0.680 -1.354 -0.692 -0.409 DATA CS_STAT_INFO N RMS: 4.326 ppm Count: 127 Average Difference: 0.221 +/- 4.337 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.311 ppm Count: 134 Average Difference: -0.149 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.698 ppm Count: 134 Average Difference: 0.721 +/- 1.544 ppm DATA CS_STAT_INFO CB RMS: 1.823 ppm Count: 129 Average Difference: 0.556 +/- 1.743 ppm DATA CS_STAT_INFO HN RMS: 0.824 ppm Count: 127 Average Difference: -0.070 +/- 0.824 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 41 (P): C 177.082 177.082 176.224 0.858 RESID 41 (P): CA 62.552 62.552 63.690 -1.138 RESID 41 (P): CB 31.250 31.250 31.819 -0.569 RESID 42 (Q): N 120.179 120.179 117.907 2.272 RESID 42 (Q): C 177.981 177.981 175.216 2.765 RESID 42 (Q): CA 56.032 56.032 54.476 1.556 RESID 42 (Q): CB 30.915 30.915 30.759 0.156 RESID 42 (Q): H 8.364 8.364 7.683 0.681 RESID 43 (T): N 114.869 114.869 117.017 -2.148 RESID 43 (T): C 175.020 175.020 176.372 -1.352 RESID 43 (T): CA 59.007 59.007 62.069 -3.062 RESID 43 (T): CB 70.140 70.140 69.308 0.832 RESID 43 (T): H 8.350 8.350 8.528 -0.178 RESID 44 (L): N 118.668 118.668 126.441 -7.773 RESID 44 (L): C 178.673 178.673 177.653 1.020 RESID 44 (L): CA 56.229 56.229 56.897 -0.668 RESID 44 (L): CB 41.446 41.446 41.169 0.277 RESID 44 (L): H 7.370 7.370 8.694 -1.324 RESID 45 (S): N 112.616 112.616 108.909 3.707 RESID 45 (S): C 174.912 174.912 174.517 0.395 RESID 45 (S): CA 58.310 58.310 58.175 0.135 RESID 45 (S): CB 64.467 64.467 63.286 1.181 RESID 45 (S): H 8.783 8.783 7.809 0.974 RESID 46 (R): N 109.560 109.560 118.914 -9.354 RESID 46 (R): C 174.775 174.775 176.032 -1.257 RESID 46 (R): CA 57.196 57.196 58.502 -1.306 RESID 46 (R): CB 26.615 26.615 29.057 -2.442 RESID 46 (R): H 7.608 7.608 8.240 -0.632 RESID 47 (G): N 102.730 102.730 105.038 -2.308 RESID 47 (G): C 175.372 175.372 174.469 0.903 RESID 47 (G): CA 44.588 44.588 44.393 0.195 RESID 47 (G): H 7.511 7.511 7.902 -0.391 RESID 48 (W): N 121.740 121.740 126.061 -4.321 RESID 48 (W): C 176.507 176.507 177.784 -1.277 RESID 48 (W): CA 59.620 59.620 58.680 0.940 RESID 48 (W): CB 28.558 28.558 29.331 -0.773 RESID 48 (W): H 7.825 7.825 8.284 -0.459 RESID 49 (G): N 101.240 101.240 105.432 -4.192 RESID 49 (G): C 176.293 176.293 173.962 2.331 RESID 49 (G): CA 48.517 48.517 44.047 4.470 RESID 49 (G): H 7.528 7.528 7.951 -0.423 RESID 50 (D): N 130.670 130.670 120.419 10.251 RESID 50 (D): C 177.113 177.113 177.100 0.013 RESID 50 (D): CA 57.501 57.501 56.611 0.890 RESID 50 (D): CB 39.458 39.458 41.087 -1.629 RESID 50 (D): H 9.473 9.473 7.840 1.633 RESID 51 (Q): N 116.513 116.513 115.748 0.765 RESID 51 (Q): C 175.548 175.548 175.578 -0.030 RESID 51 (Q): CA 55.057 55.057 55.244 -0.187 RESID 51 (Q): CB 26.916 26.916 30.362 -3.446 RESID 51 (Q): H 8.765 8.765 8.472 0.293 RESID 52 (L): N 120.429 120.429 118.846 1.583 RESID 52 (L): C 175.291 175.291 174.674 0.617 RESID 52 (L): CA 52.872 52.872 55.548 -2.676 RESID 52 (L): CB 41.335 41.335 42.104 -0.769 RESID 52 (L): H 7.292 7.292 7.872 -0.580 RESID 53 (I): N 118.709 118.709 113.848 4.861 RESID 53 (I): C 176.343 176.343 174.005 2.338 RESID 53 (I): CA 59.297 59.297 59.549 -0.252 RESID 53 (I): CB 35.455 35.455 40.306 -4.851 RESID 53 (I): H 8.273 8.273 7.900 0.373 RESID 54 (W): N 130.785 130.785 123.717 7.068 RESID 54 (W): C 176.626 176.626 176.258 0.368 RESID 54 (W): CA 56.104 56.104 56.038 0.066 RESID 54 (W): CB 30.536 30.536 28.799 1.737 RESID 54 (W): H 9.483 9.483 8.446 1.037 RESID 55 (T): N 117.137 117.137 117.797 -0.660 RESID 55 (T): C 173.318 173.318 173.715 -0.397 RESID 55 (T): CA 61.975 61.975 61.818 0.157 RESID 55 (T): CB 69.738 69.738 69.778 -0.040 RESID 55 (T): H 8.818 8.818 8.331 0.487 RESID 56 (Q): N 124.248 124.248 121.465 2.783 RESID 56 (Q): C 175.566 175.566 174.646 0.920 RESID 56 (Q): CA 59.182 59.182 55.522 3.660 RESID 56 (Q): CB 28.699 28.699 31.575 -2.876 RESID 56 (Q): H 9.286 9.286 8.439 0.847 RESID 57 (T): N 102.859 102.859 118.082 -15.223 RESID 57 (T): C 174.797 174.797 174.870 -0.073 RESID 57 (T): CA 57.913 57.913 63.204 -5.291 RESID 57 (T): CB 72.144 72.144 68.926 3.218 RESID 57 (T): H 7.191 7.191 8.594 -1.403 RESID 58 (Y): N 123.004 123.004 126.921 -3.917 RESID 58 (Y): C 176.917 176.917 177.414 -0.497 RESID 58 (Y): CA 58.838 58.838 62.469 -3.631 RESID 58 (Y): CB 37.955 37.955 38.489 -0.534 RESID 58 (Y): H 9.563 9.563 8.894 0.669 RESID 59 (E): N 116.310 116.310 117.217 -0.907 RESID 59 (E): C 179.450 179.450 179.276 0.174 RESID 59 (E): CA 59.779 59.779 59.797 -0.019 RESID 59 (E): CB 26.475 26.475 28.504 -2.029 RESID 59 (E): H 9.964 9.964 8.861 1.103 RESID 60 (E): N 121.906 121.906 120.321 1.585 RESID 60 (E): C 177.636 177.636 178.396 -0.760 RESID 60 (E): CA 57.738 57.738 59.271 -1.533 RESID 60 (E): CB 28.894 28.894 28.886 0.008 RESID 60 (E): H 7.176 7.176 8.663 -1.487 RESID 61 (A): N 122.967 122.967 120.908 2.059 RESID 61 (A): C 179.565 179.565 179.706 -0.141 RESID 61 (A): CA 54.974 54.974 55.180 -0.206 RESID 61 (A): CB 18.007 18.007 18.193 -0.186 RESID 61 (A): H 8.211 8.211 8.151 0.060 RESID 62 (L): N 117.697 117.697 119.086 -1.389 RESID 62 (L): C 178.879 178.879 179.345 -0.466 RESID 62 (L): CA 57.046 57.046 57.787 -0.741 RESID 62 (L): CB 40.927 40.927 41.798 -0.871 RESID 62 (L): H 8.423 8.423 7.916 0.507 RESID 63 (Y): N 118.808 118.808 119.751 -0.943 RESID 63 (Y): C 179.740 179.740 177.970 1.770 RESID 63 (Y): CA 61.096 61.096 62.523 -1.427 RESID 63 (Y): CB 37.014 37.014 37.799 -0.785 RESID 63 (Y): H 6.951 6.951 8.773 -1.822 RESID 64 (K): N 120.900 120.900 119.664 1.236 RESID 64 (K): C 179.820 179.820 179.326 0.494 RESID 64 (K): CA 58.815 58.815 58.643 0.172 RESID 64 (K): CB 31.538 31.538 31.912 -0.374 RESID 64 (K): H 8.789 8.789 8.236 0.553 RESID 65 (S): N 118.160 118.160 114.629 3.531 RESID 65 (S): C 176.913 176.913 176.872 0.041 RESID 65 (S): CA 61.094 61.094 62.113 -1.019 RESID 65 (S): CB 63.219 63.219 63.023 0.196 RESID 65 (S): H 8.547 8.547 7.944 0.603 RESID 66 (K): N 117.215 117.215 122.422 -5.207 RESID 66 (K): C 180.181 180.181 179.536 0.645 RESID 66 (K): CA 58.686 58.686 58.574 0.112 RESID 66 (K): CB 31.286 31.286 31.983 -0.697 RESID 66 (K): H 8.027 8.027 8.347 -0.320 RESID 67 (T): N 109.818 109.818 113.301 -3.483 RESID 67 (T): C 176.580 176.580 176.199 0.381 RESID 67 (T): CA 64.458 64.458 65.291 -0.833 RESID 67 (T): CB 68.750 68.750 68.366 0.384 RESID 67 (T): H 7.855 7.855 8.281 -0.426 RESID 68 (S): N 115.227 115.227 115.261 -0.034 RESID 68 (S): C 174.922 174.922 173.503 1.419 RESID 68 (S): CA 58.781 58.781 58.091 0.690 RESID 68 (S): CB 64.416 64.416 63.857 0.559 RESID 68 (S): H 7.970 7.970 7.624 0.346 RESID 69 (N): N 121.291 121.291 118.021 3.270 RESID 69 (N): C 173.476 173.476 174.308 -0.832 RESID 69 (N): CA 53.879 53.879 54.673 -0.794 RESID 69 (N): CB 37.874 37.874 37.617 0.257 RESID 69 (N): H 8.047 8.047 8.160 -0.113 RESID 70 (K): N 117.181 117.181 117.792 -0.611 RESID 70 (K): C 173.628 173.628 174.163 -0.535 RESID 70 (K): CA 52.978 52.978 53.323 -0.345 RESID 70 (K): CB 32.954 32.954 34.088 -1.134 RESID 70 (K): H 7.593 7.593 7.469 0.124 RESID 71 (P): C 172.506 172.506 176.297 -3.791 RESID 71 (P): CA 61.842 61.842 63.433 -1.591 RESID 71 (P): CB 31.036 31.036 32.302 -1.266 RESID 72 (L): N 122.686 122.686 125.039 -2.353 RESID 72 (L): C 174.764 174.764 175.089 -0.325 RESID 72 (L): CA 52.206 52.206 53.740 -1.534 RESID 72 (L): CB 43.927 43.927 44.732 -0.805 RESID 72 (L): H 8.907 8.907 9.054 -0.147 RESID 73 (M): N 128.570 128.570 124.679 3.891 RESID 73 (M): C 172.821 172.821 174.927 -2.106 RESID 73 (M): CA 54.285 54.285 53.486 0.799 RESID 73 (M): CB 34.353 34.353 33.864 0.489 RESID 73 (M): H 8.953 8.953 8.863 0.090 RESID 74 (I): N 123.777 123.777 118.629 5.148 RESID 74 (I): C 175.426 175.426 174.543 0.883 RESID 74 (I): CA 59.032 59.032 59.950 -0.918 RESID 74 (I): CB 39.420 39.420 39.116 0.304 RESID 74 (I): H 8.723 8.723 8.974 -0.251 RESID 75 (I): N 126.599 126.599 127.291 -0.692 RESID 75 (I): C 175.404 175.404 175.184 0.220 RESID 75 (I): CA 59.953 59.953 60.800 -0.847 RESID 75 (I): CB 38.907 38.907 36.927 1.980 RESID 75 (I): H 8.579 8.579 8.804 -0.225 RESID 76 (H): N 128.289 128.289 129.076 -0.787 RESID 76 (H): C 174.829 174.829 173.835 0.994 RESID 76 (H): CA 55.881 55.881 56.087 -0.207 RESID 76 (H): CB 28.547 28.547 29.248 -0.701 RESID 76 (H): H 9.162 9.162 8.228 0.934 RESID 77 (H): N 120.585 120.585 120.887 -0.302 RESID 77 (H): C 171.293 171.293 172.780 -1.487 RESID 77 (H): CA 54.323 54.323 54.271 0.052 RESID 77 (H): CB 33.828 33.828 32.437 1.391 RESID 77 (H): H 8.874 8.874 7.284 1.590 RESID 78 (L): N 114.371 114.371 115.078 -0.707 RESID 78 (L): C 178.219 178.219 175.434 2.785 RESID 78 (L): CA 53.682 53.682 53.718 -0.036 RESID 78 (L): CB 45.615 45.615 44.874 0.741 RESID 78 (L): H 7.179 7.179 7.970 -0.791 RESID 79 (D): N 123.175 123.175 115.840 7.335 RESID 79 (D): C 178.234 178.234 176.654 1.580 RESID 79 (D): CA 57.048 57.048 54.105 2.943 RESID 79 (D): CB 40.117 40.117 41.928 -1.811 RESID 79 (D): H 8.724 8.724 8.503 0.221 RESID 80 (E): N 115.392 115.392 118.902 -3.510 RESID 80 (E): C 175.390 175.390 176.223 -0.833 RESID 80 (E): CA 56.149 56.149 57.696 -1.547 RESID 80 (E): CB 27.750 27.750 29.550 -1.800 RESID 80 (E): H 9.132 9.132 8.233 0.899 RESID 81 (C): N 125.617 125.617 118.433 7.184 RESID 81 (C): C 175.696 175.696 173.513 2.183 RESID 81 (C): CA 55.858 55.858 56.406 -0.548 RESID 81 (C): CB 29.724 29.724 29.384 0.341 RESID 81 (C): H 7.138 7.138 7.748 -0.610 RESID 82 (P): C 180.699 180.699 177.814 2.885 RESID 82 (P): CA 64.034 64.034 64.955 -0.921 RESID 83 (H): N 125.288 125.288 116.430 8.858 RESID 83 (H): C 179.864 179.864 177.732 2.132 RESID 83 (H): CA 58.718 58.718 60.494 -1.776 RESID 83 (H): CB 28.738 28.738 29.541 -0.803 RESID 83 (H): H 8.800 8.800 8.278 0.522 RESID 84 (S): N 129.791 129.791 114.540 15.251 RESID 84 (S): C 175.786 175.786 176.512 -0.726 RESID 84 (S): CA 63.396 63.396 61.376 2.021 RESID 84 (S): CB 64.599 64.599 62.685 1.914 RESID 84 (S): H 11.465 11.465 7.976 3.489 RESID 85 (Q): N 117.882 117.882 119.058 -1.176 RESID 85 (Q): C 178.630 178.630 178.672 -0.042 RESID 85 (Q): CA 57.662 57.662 58.092 -0.430 RESID 85 (Q): CB 26.440 26.440 27.820 -1.380 RESID 85 (Q): H 8.163 8.163 8.044 0.119 RESID 86 (A): N 121.776 121.776 123.165 -1.389 RESID 86 (A): C 180.910 180.910 179.962 0.948 RESID 86 (A): CA 54.254 54.254 54.889 -0.635 RESID 86 (A): CB 17.555 17.555 18.033 -0.478 RESID 86 (A): H 7.795 7.795 8.277 -0.481 RESID 87 (L): N 118.785 118.785 121.596 -2.811 RESID 87 (L): C 176.496 176.496 178.249 -1.753 RESID 87 (L): CA 56.577 56.577 57.321 -0.744 RESID 87 (L): CB 40.946 40.946 41.569 -0.623 RESID 87 (L): H 7.916 7.916 7.700 0.216 RESID 88 (K): N 120.545 120.545 117.708 2.837 RESID 88 (K): C 177.116 177.116 178.709 -1.593 RESID 88 (K): CA 58.522 58.522 59.317 -0.795 RESID 88 (K): CB 30.562 30.562 32.136 -1.574 RESID 88 (K): H 7.909 7.909 8.236 -0.327 RESID 89 (K): N 114.600 114.600 118.806 -4.206 RESID 89 (K): C 179.007 179.007 179.133 -0.126 RESID 89 (K): CA 58.812 58.812 59.305 -0.493 RESID 89 (K): CB 31.635 31.635 32.504 -0.869 RESID 89 (K): H 6.932 6.932 7.682 -0.750 RESID 90 (V): N 110.508 110.508 117.475 -6.967 RESID 90 (V): C 178.423 178.423 177.467 0.956 RESID 90 (V): CA 63.912 63.912 65.376 -1.464 RESID 90 (V): CB 30.586 30.586 31.369 -0.783 RESID 90 (V): H 6.766 6.766 7.557 -0.791 RESID 91 (F): N 123.851 123.851 121.819 2.032 RESID 91 (F): C 177.911 177.911 175.881 2.030 RESID 91 (F): CA 61.331 61.331 61.602 -0.271 RESID 91 (F): CB 41.010 41.010 39.081 1.929 RESID 91 (F): H 8.693 8.693 8.530 0.163 RESID 92 (A): N 118.354 118.354 119.015 -0.661 RESID 92 (A): C 180.148 180.148 178.419 1.729 RESID 92 (A): CA 53.768 53.768 54.226 -0.458 RESID 92 (A): CB 17.661 17.661 18.445 -0.784 RESID 92 (A): H 8.706 8.706 7.691 1.015 RESID 93 (E): N 112.053 112.053 118.062 -6.009 RESID 93 (E): C 175.951 175.951 177.715 -1.764 RESID 93 (E): CA 55.445 55.445 57.190 -1.745 RESID 93 (E): CB 29.629 29.629 30.666 -1.037 RESID 93 (E): H 7.114 7.114 7.827 -0.713 RESID 94 (N): N 120.186 120.186 120.860 -0.674 RESID 94 (N): C 174.422 174.422 175.597 -1.175 RESID 94 (N): CA 53.611 53.611 53.886 -0.275 RESID 94 (N): CB 38.023 38.023 37.384 0.639 RESID 94 (N): H 7.249 7.249 8.600 -1.351 RESID 95 (K): N 127.094 127.094 121.152 5.942 RESID 95 (K): C 179.401 179.401 177.973 1.428 RESID 95 (K): CA 58.814 58.814 60.233 -1.419 RESID 95 (K): CB 31.138 31.138 32.107 -0.969 RESID 95 (K): H 8.649 8.649 8.575 0.074 RESID 96 (E): N 119.095 119.095 118.871 0.224 RESID 96 (E): C 179.955 179.955 179.094 0.861 RESID 96 (E): CA 59.426 59.426 59.367 0.059 RESID 96 (E): CB 28.366 28.366 29.113 -0.747 RESID 96 (E): H 7.960 7.960 8.206 -0.246 RESID 97 (I): N 122.469 122.469 119.469 3.000 RESID 97 (I): C 177.489 177.489 178.372 -0.883 RESID 97 (I): CA 65.266 65.266 65.384 -0.118 RESID 97 (I): CB 36.729 36.729 37.723 -0.994 RESID 97 (I): H 8.465 8.465 8.005 0.460 RESID 98 (Q): N 115.266 115.266 118.348 -3.082 RESID 98 (Q): C 178.476 178.476 178.114 0.362 RESID 98 (Q): CA 58.038 58.038 59.107 -1.069 RESID 98 (Q): CB 27.988 27.988 28.127 -0.139 RESID 98 (Q): H 8.023 8.023 7.528 0.495 RESID 99 (K): N 116.152 116.152 119.507 -3.355 RESID 99 (K): C 180.132 180.132 179.102 1.030 RESID 99 (K): CA 57.345 57.345 59.515 -2.170 RESID 99 (K): CB 31.020 31.020 32.359 -1.339 RESID 99 (K): H 7.548 7.548 8.027 -0.479 RESID 100 (L): N 122.371 122.371 117.864 4.507 RESID 100 (L): C 178.767 178.767 178.205 0.562 RESID 100 (L): CA 56.583 56.583 56.475 0.108 RESID 100 (L): CB 40.767 40.767 41.575 -0.808 RESID 100 (L): H 7.907 7.907 7.727 0.180 RESID 101 (A): N 119.317 119.317 120.792 -1.475 RESID 101 (A): C 177.824 177.824 179.884 -2.060 RESID 101 (A): CA 54.203 54.203 54.284 -0.081 RESID 101 (A): CB 16.828 16.828 19.341 -2.514 RESID 101 (A): H 8.470 8.470 8.155 0.315 RESID 102 (E): N 112.370 112.370 117.077 -4.707 RESID 102 (E): C 178.662 178.662 177.652 1.010 RESID 102 (E): CA 57.826 57.826 58.870 -1.044 RESID 102 (E): CB 29.052 29.052 30.186 -1.134 RESID 102 (E): H 7.014 7.014 8.556 -1.542 RESID 103 (Q): N 116.027 116.027 117.369 -1.342 RESID 103 (Q): C 173.459 173.459 175.228 -1.769 RESID 103 (Q): CA 55.610 55.610 56.012 -0.402 RESID 103 (Q): CB 27.844 27.844 28.487 -0.643 RESID 103 (Q): H 8.162 8.162 7.859 0.303 RESID 104 (F): N 116.764 116.764 118.229 -1.465 RESID 104 (F): C 177.709 177.709 174.577 3.132 RESID 104 (F): CA 56.810 56.810 56.765 0.045 RESID 104 (F): CB 39.974 39.974 42.170 -2.196 RESID 104 (F): H 7.647 7.647 7.277 0.370 RESID 105 (V): N 120.752 120.752 118.599 2.153 RESID 105 (V): C 174.511 174.511 175.023 -0.512 RESID 105 (V): CA 62.808 62.808 61.643 1.165 RESID 105 (V): CB 30.646 30.646 32.548 -1.902 RESID 105 (V): H 8.932 8.932 8.331 0.601 RESID 106 (L): N 128.637 128.637 123.993 4.644 RESID 106 (L): C 175.393 175.393 175.324 0.069 RESID 106 (L): CA 53.338 53.338 54.295 -0.957 RESID 106 (L): CB 43.767 43.767 45.266 -1.499 RESID 106 (L): H 8.450 8.450 8.126 0.324 RESID 107 (L): N 123.849 123.849 120.241 3.608 RESID 107 (L): C 174.424 174.424 174.521 -0.097 RESID 107 (L): CA 53.213 53.213 54.742 -1.529 RESID 107 (L): CB 46.228 46.228 45.573 0.655 RESID 107 (L): H 8.313 8.313 8.765 -0.452 RESID 108 (N): N 124.978 124.978 120.735 4.243 RESID 108 (N): C 172.081 172.081 173.504 -1.423 RESID 108 (N): CA 51.790 51.790 51.751 0.039 RESID 108 (N): CB 41.416 41.416 39.217 2.199 RESID 108 (N): H 9.844 9.844 8.646 1.198 RESID 109 (L): N 121.862 121.862 123.669 -1.807 RESID 109 (L): C 175.859 175.859 176.406 -0.547 RESID 109 (L): CA 52.919 52.919 54.345 -1.426 RESID 109 (L): CB 46.467 46.467 43.281 3.186 RESID 109 (L): H 8.511 8.511 8.231 0.280 RESID 110 (V): N 111.424 111.424 121.293 -9.869 RESID 110 (V): C 175.323 175.323 174.827 0.496 RESID 110 (V): CA 58.659 58.659 61.001 -2.342 RESID 110 (V): CB 30.253 30.253 31.236 -0.983 RESID 110 (V): H 8.681 8.681 8.442 0.239 RESID 111 (Y): N 124.309 124.309 122.056 2.253 RESID 111 (Y): C 174.858 174.858 174.306 0.552 RESID 111 (Y): CA 57.160 57.160 56.927 0.233 RESID 111 (Y): CB 41.452 41.452 41.671 -0.219 RESID 111 (Y): H 7.200 7.200 7.613 -0.413 RESID 112 (E): N 125.982 125.982 125.784 0.198 RESID 112 (E): C 178.110 178.110 175.389 2.721 RESID 112 (E): CA 57.273 57.273 58.202 -0.929 RESID 112 (E): CB 28.812 28.812 29.531 -0.719 RESID 112 (E): H 7.321 7.321 8.145 -0.824 RESID 113 (T): N 117.894 117.894 116.191 1.703 RESID 113 (T): C 175.758 175.758 174.596 1.162 RESID 113 (T): CA 61.621 61.621 63.011 -1.390 RESID 113 (T): CB 70.448 70.448 69.614 0.834 RESID 113 (T): H 8.256 8.256 8.153 0.103 RESID 114 (T): N 107.131 107.131 120.566 -13.435 RESID 114 (T): C 174.674 174.674 174.187 0.487 RESID 114 (T): CA 60.840 60.840 61.903 -1.063 RESID 114 (T): CB 68.228 68.228 68.342 -0.114 RESID 114 (T): H 8.435 8.435 8.059 0.376 RESID 115 (D): N 121.256 121.256 128.020 -6.764 RESID 115 (D): C 178.268 178.268 177.174 1.094 RESID 115 (D): CA 52.811 52.811 55.802 -2.991 RESID 115 (D): CB 40.720 40.720 42.346 -1.626 RESID 115 (D): H 7.846 7.846 8.117 -0.271 RESID 116 (K): N 128.564 128.564 122.540 6.024 RESID 116 (K): C 179.359 179.359 176.822 2.537 RESID 116 (K): CA 57.462 57.462 58.290 -0.828 RESID 116 (K): CB 30.250 30.250 32.088 -1.838 RESID 116 (K): H 8.800 8.800 8.706 0.094 RESID 117 (H): N 117.867 117.867 115.845 2.022 RESID 117 (H): C 176.206 176.206 175.840 0.366 RESID 117 (H): CA 57.529 57.529 57.427 0.102 RESID 117 (H): CB 27.280 27.280 30.206 -2.926 RESID 117 (H): H 8.702 8.702 7.904 0.798 RESID 118 (L): N 113.534 113.534 121.004 -7.470 RESID 118 (L): C 176.369 176.369 175.713 0.656 RESID 118 (L): CA 53.560 53.560 56.485 -2.925 RESID 118 (L): CB 40.759 40.759 43.251 -2.492 RESID 118 (L): H 7.306 7.306 8.084 -0.778 RESID 119 (S): N 111.737 111.737 112.069 -0.332 RESID 119 (S): C 174.190 174.190 172.512 1.678 RESID 119 (S): CA 55.128 55.128 56.013 -0.885 RESID 119 (S): CB 61.634 61.634 64.981 -3.347 RESID 119 (S): H 7.252 7.252 7.371 -0.119 RESID 120 (P): C 178.288 178.288 176.935 1.353 RESID 120 (P): CA 64.797 64.797 64.641 0.156 RESID 120 (P): CB 31.183 31.183 31.903 -0.720 RESID 121 (D): N 117.572 117.572 116.438 1.134 RESID 121 (D): C 175.037 175.037 178.203 -3.166 RESID 121 (D): CA 51.638 51.638 54.464 -2.826 RESID 121 (D): CB 39.655 39.655 40.546 -0.891 RESID 121 (D): H 8.883 8.883 8.392 0.491 RESID 122 (G): N 106.669 106.669 108.077 -1.408 RESID 122 (G): C 173.695 173.695 174.635 -0.940 RESID 122 (G): CA 43.375 43.375 45.012 -1.637 RESID 122 (G): H 6.948 6.948 8.096 -1.148 RESID 123 (Q): N 118.297 118.297 118.225 0.072 RESID 123 (Q): C 174.512 174.512 176.650 -2.138 RESID 123 (Q): CA 54.168 54.168 56.673 -2.505 RESID 123 (Q): CB 26.442 26.442 29.074 -2.632 RESID 123 (Q): H 8.203 8.203 7.897 0.306 RESID 124 (Y): N 117.012 117.012 120.027 -3.015 RESID 124 (Y): C 173.676 173.676 176.326 -2.650 RESID 124 (Y): CA 54.260 54.260 58.681 -4.421 RESID 124 (Y): CB 38.154 38.154 38.788 -0.634 RESID 124 (Y): H 5.919 5.919 7.633 -1.714 RESID 125 (V): N 109.046 109.046 118.127 -9.081 RESID 125 (V): C 173.584 173.584 174.609 -1.025 RESID 125 (V): CA 57.497 57.497 62.608 -5.111 RESID 125 (V): CB 34.383 34.383 28.782 5.601 RESID 125 (V): H 8.276 8.276 7.418 0.858 RESID 126 (P): C 176.439 176.439 175.262 1.177 RESID 126 (P): CA 61.711 61.711 63.611 -1.900 RESID 126 (P): CB 33.249 33.249 29.246 4.003 RESID 127 (R): N 121.468 121.468 123.616 -2.148 RESID 127 (R): C 175.561 175.561 174.916 0.645 RESID 127 (R): CA 55.356 55.356 53.825 1.530 RESID 127 (R): CB 31.219 31.219 30.491 0.728 RESID 127 (R): H 8.685 8.685 8.425 0.260 RESID 128 (I): N 127.776 127.776 123.997 3.779 RESID 128 (I): C 173.726 173.726 175.633 -1.907 RESID 128 (I): CA 60.669 60.669 61.283 -0.614 RESID 128 (I): CB 37.976 37.976 36.618 1.358 RESID 128 (I): H 9.060 9.060 8.427 0.633 RESID 129 (M): N 122.209 122.209 125.957 -3.748 RESID 129 (M): C 174.465 174.465 174.719 -0.254 RESID 129 (M): CA 50.838 50.838 55.056 -4.218 RESID 129 (M): CB 33.661 33.661 34.709 -1.048 RESID 129 (M): H 8.513 8.513 8.023 0.490 RESID 130 (F): N 117.585 117.585 117.520 0.065 RESID 130 (F): C 175.112 175.112 175.184 -0.072 RESID 130 (F): CA 55.976 55.976 56.026 -0.050 RESID 130 (F): CB 41.078 41.078 43.014 -1.936 RESID 130 (F): H 8.538 8.538 8.413 0.125 RESID 131 (V): N 122.666 122.666 119.731 2.935 RESID 131 (V): C 174.612 174.612 175.841 -1.229 RESID 131 (V): CA 60.865 60.865 60.159 0.706 RESID 131 (V): CB 34.108 34.108 33.498 0.611 RESID 131 (V): H 9.863 9.863 9.114 0.749 RESID 132 (D): N 127.691 127.691 128.384 -0.693 RESID 132 (D): C 175.227 175.227 176.433 -1.206 RESID 132 (D): CA 52.633 52.633 54.809 -2.176 RESID 132 (D): CB 44.823 44.823 40.311 4.512 RESID 132 (D): H 8.397 8.397 8.708 -0.311 RESID 133 (P): C 176.032 176.032 177.642 -1.610 RESID 133 (P): CA 64.753 64.753 65.527 -0.774 RESID 133 (P): CB 31.155 31.155 31.795 -0.640 RESID 134 (S): N 110.967 110.967 112.434 -1.467 RESID 134 (S): C 175.632 175.632 174.701 0.931 RESID 134 (S): CA 59.832 59.832 58.735 1.097 RESID 134 (S): CB 63.762 63.762 63.255 0.507 RESID 134 (S): H 8.161 8.161 8.167 -0.006 RESID 135 (L): N 118.152 118.152 120.819 -2.667 RESID 135 (L): C 176.198 176.198 175.370 0.828 RESID 135 (L): CA 56.074 56.074 55.847 0.227 RESID 135 (L): CB 35.932 35.932 40.257 -4.325 RESID 135 (L): H 9.193 9.193 8.225 0.968 RESID 136 (T): N 115.651 115.651 111.228 4.423 RESID 136 (T): C 174.057 174.057 174.835 -0.778 RESID 136 (T): CA 61.580 61.580 60.502 1.078 RESID 136 (T): CB 69.849 69.849 69.708 0.141 RESID 136 (T): H 6.989 6.989 7.579 -0.590 RESID 137 (V): N 128.649 128.649 128.353 0.296 RESID 137 (V): C 177.458 177.458 176.197 1.261 RESID 137 (V): CA 63.625 63.625 62.699 0.926 RESID 137 (V): CB 30.951 30.951 30.577 0.374 RESID 137 (V): H 8.994 8.994 9.014 -0.020 RESID 138 (R): N 128.197 128.197 127.517 0.680 RESID 138 (R): C 177.685 177.685 176.190 1.495 RESID 138 (R): CA 50.447 50.447 55.668 -5.221 RESID 138 (R): CB 24.188 24.188 28.738 -4.550 RESID 138 (R): H 9.367 9.367 8.628 0.739 RESID 139 (A): N 130.271 130.271 126.268 4.003 RESID 139 (A): C 177.749 177.749 177.713 0.036 RESID 139 (A): CA 53.022 53.022 54.460 -1.438 RESID 139 (A): CB 17.265 17.265 18.998 -1.733 RESID 139 (A): H 8.318 8.318 8.272 0.046 RESID 140 (D): N 113.430 113.430 116.606 -3.176 RESID 140 (D): C 175.448 175.448 176.146 -0.698 RESID 140 (D): CA 53.735 53.735 54.426 -0.691 RESID 140 (D): CB 38.561 38.561 40.071 -1.510 RESID 140 (D): H 9.629 9.629 8.269 1.360 RESID 141 (I): N 122.759 122.759 120.270 2.489 RESID 141 (I): C 175.076 175.076 175.113 -0.037 RESID 141 (I): CA 62.021 62.021 61.532 0.488 RESID 141 (I): CB 35.194 35.194 37.812 -2.619 RESID 141 (I): H 7.527 7.527 7.487 0.040 RESID 142 (T): N 117.199 117.199 123.446 -6.247 RESID 142 (T): C 176.229 176.229 174.157 2.072 RESID 142 (T): CA 58.802 58.802 59.955 -1.153 RESID 142 (T): CB 71.240 71.240 70.647 0.593 RESID 142 (T): H 7.794 7.794 7.945 -0.151 RESID 143 (G): N 109.586 109.586 107.430 2.156 RESID 143 (G): C 174.709 174.709 175.048 -0.339 RESID 143 (G): CA 43.792 43.792 44.612 -0.820 RESID 143 (G): H 8.879 8.879 8.281 0.598 RESID 144 (R): N 116.047 116.047 120.755 -4.708 RESID 144 (R): C 176.906 176.906 177.747 -0.841 RESID 144 (R): CA 55.626 55.626 57.886 -2.260 RESID 144 (R): CB 29.907 29.907 30.535 -0.628 RESID 144 (R): H 8.132 8.132 8.524 -0.392 RESID 145 (Y): N 122.752 122.752 120.680 2.072 RESID 145 (Y): C 177.027 177.027 175.920 1.107 RESID 145 (Y): CA 56.834 56.834 56.170 0.664 RESID 145 (Y): CB 36.495 36.495 37.056 -0.561 RESID 145 (Y): H 8.827 8.827 8.242 0.585 RESID 146 (S): N 119.780 119.780 118.882 0.898 RESID 146 (S): C 175.287 175.287 175.123 0.164 RESID 146 (S): CA 60.280 60.280 60.383 -0.103 RESID 146 (S): CB 62.075 62.075 63.347 -1.272 RESID 146 (S): H 8.598 8.598 8.618 -0.020 RESID 147 (N): N 115.945 115.945 117.116 -1.171 RESID 147 (N): C 173.978 173.978 175.412 -1.434 RESID 147 (N): CA 52.888 52.888 53.770 -0.882 RESID 147 (N): CB 36.874 36.874 38.777 -1.903 RESID 147 (N): H 8.356 8.356 8.174 0.182 RESID 148 (R): N 121.457 121.457 120.545 0.912 RESID 148 (R): C 176.648 176.648 177.659 -1.011 RESID 148 (R): CA 54.805 54.805 58.076 -3.271 RESID 148 (R): CB 29.903 29.903 31.434 -1.531 RESID 148 (R): H 6.738 6.738 8.219 -1.481 RESID 149 (L): N 125.677 125.677 121.183 4.494 RESID 149 (L): C 176.112 176.112 175.373 0.739 RESID 149 (L): CA 57.150 57.150 55.658 1.492 RESID 149 (L): CB 42.097 42.097 41.496 0.601 RESID 149 (L): H 9.922 9.922 7.543 2.379 RESID 150 (Y): N 115.012 115.012 118.298 -3.286 RESID 150 (Y): C 174.825 174.825 174.846 -0.021 RESID 150 (Y): CA 55.560 55.560 58.687 -3.127 RESID 150 (Y): CB 37.965 37.965 39.122 -1.157 RESID 150 (Y): H 8.258 8.258 7.714 0.544 RESID 151 (A): N 121.080 121.080 123.061 -1.981 RESID 151 (A): C 177.864 177.864 176.027 1.837 RESID 151 (A): CA 51.129 51.129 50.302 0.827 RESID 151 (A): CB 20.351 20.351 17.689 2.662 RESID 151 (A): H 7.482 7.482 7.533 -0.051 RESID 152 (Y): N 115.067 115.067 123.020 -7.953 RESID 152 (Y): C 174.050 174.050 175.916 -1.866 RESID 152 (Y): CA 57.671 57.671 58.929 -1.258 RESID 152 (Y): CB 41.937 41.937 36.362 5.575 RESID 152 (Y): H 6.857 6.857 8.316 -1.459 RESID 153 (E): N 122.450 122.450 124.365 -1.915 RESID 153 (E): C 176.201 176.201 176.260 -0.059 RESID 153 (E): CA 53.729 53.729 54.309 -0.580 RESID 153 (E): CB 28.636 28.636 29.854 -1.218 RESID 153 (E): H 9.536 9.536 8.134 1.402 RESID 154 (P): C 176.899 176.899 175.904 0.995 RESID 154 (P): CA 65.756 65.756 64.769 0.987 RESID 154 (P): CB 30.755 30.755 31.763 -1.008 RESID 155 (A): N 114.498 114.498 115.278 -0.780 RESID 155 (A): C 178.871 178.871 177.171 1.700 RESID 155 (A): CA 52.672 52.672 51.333 1.339 RESID 155 (A): CB 17.901 17.901 19.183 -1.282 RESID 155 (A): H 7.732 7.732 7.822 -0.090 RESID 156 (D): N 117.305 117.305 120.430 -3.125 RESID 156 (D): C 177.113 177.113 177.476 -0.363 RESID 156 (D): CA 54.375 54.375 55.551 -1.176 RESID 156 (D): CB 41.607 41.607 41.077 0.530 RESID 156 (D): H 8.502 8.502 8.272 0.230 RESID 157 (T): N 111.209 111.209 111.707 -0.498 RESID 157 (T): C 176.398 176.398 176.241 0.157 RESID 157 (T): CA 66.146 66.146 65.378 0.768 RESID 157 (T): CB 67.291 67.291 68.519 -1.228 RESID 157 (T): H 7.417 7.417 8.262 -0.845 RESID 158 (A): N 123.521 123.521 125.190 -1.669 RESID 158 (A): C 180.369 180.369 179.223 1.146 RESID 158 (A): CA 55.003 55.003 55.239 -0.236 RESID 158 (A): CB 16.650 16.650 18.233 -1.583 RESID 158 (A): H 8.625 8.625 7.505 1.120 RESID 159 (L): N 121.062 121.062 119.727 1.335 RESID 159 (L): C 178.678 178.678 178.961 -0.283 RESID 159 (L): CA 56.880 56.880 57.291 -0.411 RESID 159 (L): CB 40.857 40.857 40.951 -0.094 RESID 159 (L): H 7.431 7.431 8.176 -0.745 RESID 160 (L): N 119.561 119.561 121.376 -1.815 RESID 160 (L): C 178.508 178.508 178.823 -0.315 RESID 160 (L): CA 57.947 57.947 58.399 -0.452 RESID 160 (L): CB 39.786 39.786 41.513 -1.727 RESID 160 (L): H 8.436 8.436 7.712 0.724 RESID 161 (L): N 119.747 119.747 118.972 0.775 RESID 161 (L): C 179.246 179.246 179.245 0.001 RESID 161 (L): CA 57.917 57.917 58.166 -0.249 RESID 161 (L): CB 41.010 41.010 40.184 0.827 RESID 161 (L): H 8.101 8.101 8.711 -0.610 RESID 162 (D): N 118.731 118.731 119.593 -0.862 RESID 162 (D): C 179.621 179.621 178.865 0.756 RESID 162 (D): CA 57.219 57.219 57.439 -0.220 RESID 162 (D): CB 39.870 39.870 40.642 -0.772 RESID 162 (D): H 7.865 7.865 8.306 -0.441 RESID 163 (N): N 121.966 121.966 118.185 3.781 RESID 163 (N): C 177.513 177.513 177.525 -0.012 RESID 163 (N): CA 54.064 54.064 56.231 -2.167 RESID 163 (N): CB 36.187 36.187 38.597 -2.410 RESID 163 (N): H 8.714 8.714 8.445 0.269 RESID 164 (M): N 122.224 122.224 119.430 2.794 RESID 164 (M): C 178.663 178.663 178.338 0.325 RESID 164 (M): CA 59.059 59.059 59.767 -0.708 RESID 164 (M): CB 33.742 33.742 32.673 1.069 RESID 164 (M): H 8.694 8.694 8.038 0.656 RESID 165 (K): N 116.977 116.977 118.142 -1.165 RESID 165 (K): C 180.385 180.385 178.806 1.579 RESID 165 (K): CA 60.025 60.025 59.569 0.457 RESID 165 (K): CB 30.867 30.867 32.097 -1.230 RESID 165 (K): H 7.753 7.753 8.624 -0.871 RESID 166 (K): N 120.316 120.316 118.429 1.887 RESID 166 (K): C 179.593 179.593 178.911 0.682 RESID 166 (K): CA 59.679 59.679 58.678 1.001 RESID 166 (K): CB 31.918 31.918 32.330 -0.412 RESID 166 (K): H 7.918 7.918 8.136 -0.218 RESID 167 (A): N 122.128 122.128 123.145 -1.017 RESID 167 (A): C 177.994 177.994 178.819 -0.825 RESID 167 (A): CA 53.695 53.695 54.397 -0.702 RESID 167 (A): CB 17.347 17.347 18.450 -1.103 RESID 167 (A): H 7.795 7.795 8.064 -0.269 RESID 168 (L): N 113.535 113.535 112.277 1.258 RESID 168 (L): C 177.695 177.695 176.257 1.438 RESID 168 (L): CA 55.413 55.413 55.338 0.075 RESID 168 (L): CB 41.048 41.048 40.777 0.271 RESID 168 (L): H 7.004 7.004 7.470 -0.466 RESID 169 (K): N 122.848 122.848 120.481 2.367 RESID 169 (K): C 174.639 174.639 175.917 -1.278 RESID 169 (K): CA 54.990 54.990 55.241 -0.251 RESID 169 (K): CB 28.705 28.705 33.491 -4.786 RESID 169 (K): H 7.184 7.184 7.273 -0.089 RESID 170 (L): N 120.223 120.223 123.618 -3.395 RESID 170 (L): C 178.839 178.839 177.531 1.308 RESID 170 (L): CA 54.406 54.406 55.261 -0.855 RESID 170 (L): CB 39.889 39.889 42.677 -2.788 RESID 170 (L): H 7.300 7.300 8.473 -1.173 RESID 171 (L): N 119.810 119.810 114.772 5.038 RESID 171 (L): C 178.609 178.609 176.818 1.791 RESID 171 (L): CA 55.289 55.289 54.756 0.533 RESID 171 (L): CB 40.676 40.676 42.933 -2.257 RESID 171 (L): H 8.608 8.608 8.168 0.440 RESID 172 (K): N 120.729 120.729 120.895 -0.166 RESID 172 (K): C 176.728 176.728 175.713 1.015 RESID 172 (K): CA 55.451 55.451 55.960 -0.509 RESID 172 (K): CB 31.752 31.752 34.826 -3.074 RESID 172 (K): H 8.450 8.450 7.589 0.861 RESID 173 (T): N 116.281 116.281 113.085 3.196 RESID 173 (T): C 174.592 174.592 175.741 -1.149 RESID 173 (T): CA 61.468 61.468 62.666 -1.198 RESID 173 (T): CB 69.237 69.237 69.468 -0.231 RESID 173 (T): H 8.086 8.086 8.313 -0.227 RESID 174 (E): N 123.493 123.493 121.141 2.352 RESID 174 (E): C 175.505 175.505 176.108 -0.603 RESID 174 (E): CA 55.752 55.752 57.088 -1.336 RESID 174 (E): CB 29.506 29.506 30.190 -0.684 RESID 174 (E): H 8.277 8.277 8.673 -0.396 N HA C CA CB H RESID 42 (Q): 2.272 ----- 2.765 1.556 0.156 0.681 RESID 43 (T): -2.148 ----- -1.352 -3.062 0.832 -0.178 RESID 44 (L): -7.773 ----- 1.020 -0.668 0.277 -1.324 RESID 45 (S): 3.707 ----- 0.395 0.135 1.181 0.974 RESID 46 (R): -9.354 ----- -1.257 -1.306 -2.442 -0.632 RESID 47 (G): -2.308 ----- 0.903 0.195 ----- -0.391 RESID 48 (W): -4.321 ----- -1.277 0.940 -0.773 -0.459 RESID 49 (G): -4.192 ----- 2.331 4.470 ----- -0.423 RESID 50 (D): 10.251 ----- 0.013 0.890 -1.629 1.633 RESID 51 (Q): 0.765 ----- -0.030 -0.187 -3.446 0.293 RESID 52 (L): 1.583 ----- 0.617 -2.676 -0.769 -0.580 RESID 53 (I): 4.861 ----- 2.338 -0.252 -4.851 0.373 RESID 54 (W): 7.068 ----- 0.368 0.066 1.737 1.037 RESID 55 (T): -0.660 ----- -0.397 0.157 -0.040 0.487 RESID 56 (Q): 2.783 ----- 0.920 3.660 -2.876 0.847 RESID 57 (T): -15.223 ----- -0.073 -5.291 3.218 -1.403 RESID 58 (Y): -3.917 ----- -0.497 -3.631 -0.534 0.669 RESID 59 (E): -0.907 ----- 0.174 -0.019 -2.029 1.103 RESID 60 (E): 1.585 ----- -0.760 -1.533 0.008 -1.487 RESID 61 (A): 2.059 ----- -0.141 -0.206 -0.186 0.060 RESID 62 (L): -1.389 ----- -0.466 -0.741 -0.871 0.507 RESID 63 (Y): -0.943 ----- 1.770 -1.427 -0.785 -1.822 RESID 64 (K): 1.236 ----- 0.494 0.172 -0.374 0.553 RESID 65 (S): 3.531 ----- 0.041 -1.019 0.196 0.603 RESID 66 (K): -5.207 ----- 0.645 0.112 -0.697 -0.320 RESID 67 (T): -3.483 ----- 0.381 -0.833 0.384 -0.426 RESID 68 (S): -0.034 ----- 1.419 0.690 0.559 0.346 RESID 69 (N): 3.270 ----- -0.832 -0.794 0.257 -0.113 RESID 70 (K): -0.611 ----- -0.535 -0.345 -1.134 0.124 RESID 71 (P): ----- ----- -3.791 -1.591 -1.266 ----- RESID 72 (L): -2.353 ----- -0.325 -1.534 -0.805 -0.147 RESID 73 (M): 3.891 ----- -2.106 0.799 0.489 0.090 RESID 74 (I): 5.148 ----- 0.883 -0.918 0.304 -0.251 RESID 75 (I): -0.692 ----- 0.220 -0.847 1.980 -0.225 RESID 76 (H): -0.787 ----- 0.994 -0.207 -0.701 0.934 RESID 77 (H): -0.302 ----- -1.487 0.052 1.391 1.590 RESID 78 (L): -0.707 ----- 2.785 -0.036 0.741 -0.791 RESID 79 (D): 7.335 ----- 1.580 2.943 -1.811 0.221 RESID 80 (E): -3.510 ----- -0.833 -1.547 -1.800 0.899 RESID 81 (C): 7.184 ----- 2.183 -0.548 0.341 -0.610 RESID 82 (P): ----- ----- 2.885 -0.921 ----- ----- RESID 83 (H): 8.858 ----- 2.132 -1.776 -0.803 0.522 RESID 84 (S): 15.251 ----- -0.726 2.021 1.914 3.489 RESID 85 (Q): -1.176 ----- -0.042 -0.430 -1.380 0.119 RESID 86 (A): -1.389 ----- 0.948 -0.635 -0.478 -0.481 RESID 87 (L): -2.811 ----- -1.753 -0.744 -0.623 0.216 RESID 88 (K): 2.837 ----- -1.593 -0.795 -1.574 -0.327 RESID 89 (K): -4.206 ----- -0.126 -0.493 -0.869 -0.750 RESID 90 (V): -6.967 ----- 0.956 -1.464 -0.783 -0.791 RESID 91 (F): 2.032 ----- 2.030 -0.271 1.929 0.163 RESID 92 (A): -0.661 ----- 1.729 -0.458 -0.784 1.015 RESID 93 (E): -6.009 ----- -1.764 -1.745 -1.037 -0.713 RESID 94 (N): -0.674 ----- -1.175 -0.275 0.639 -1.351 RESID 95 (K): 5.942 ----- 1.428 -1.419 -0.969 0.074 RESID 96 (E): 0.224 ----- 0.861 0.059 -0.747 -0.246 RESID 97 (I): 3.000 ----- -0.883 -0.118 -0.994 0.460 RESID 98 (Q): -3.082 ----- 0.362 -1.069 -0.139 0.495 RESID 99 (K): -3.355 ----- 1.030 -2.170 -1.339 -0.479 RESID 100 (L): 4.507 ----- 0.562 0.108 -0.808 0.180 RESID 101 (A): -1.475 ----- -2.060 -0.081 -2.514 0.315 RESID 102 (E): -4.707 ----- 1.010 -1.044 -1.134 -1.542 RESID 103 (Q): -1.342 ----- -1.769 -0.402 -0.643 0.303 RESID 104 (F): -1.465 ----- 3.132 0.045 -2.196 0.370 RESID 105 (V): 2.153 ----- -0.512 1.165 -1.902 0.601 RESID 106 (L): 4.644 ----- 0.069 -0.957 -1.499 0.324 RESID 107 (L): 3.608 ----- -0.097 -1.529 0.655 -0.452 RESID 108 (N): 4.243 ----- -1.423 0.039 2.199 1.198 RESID 109 (L): -1.807 ----- -0.547 -1.426 3.186 0.280 RESID 110 (V): -9.869 ----- 0.496 -2.342 -0.983 0.239 RESID 111 (Y): 2.253 ----- 0.552 0.233 -0.219 -0.413 RESID 112 (E): 0.198 ----- 2.721 -0.929 -0.719 -0.824 RESID 113 (T): 1.703 ----- 1.162 -1.390 0.834 0.103 RESID 114 (T): -13.435 ----- 0.487 -1.063 -0.114 0.376 RESID 115 (D): -6.764 ----- 1.094 -2.991 -1.626 -0.271 RESID 116 (K): 6.024 ----- 2.537 -0.828 -1.838 0.094 RESID 117 (H): 2.022 ----- 0.366 0.102 -2.926 0.798 RESID 118 (L): -7.470 ----- 0.656 -2.925 -2.492 -0.778 RESID 119 (S): -0.332 ----- 1.678 -0.885 -3.347 -0.119 RESID 120 (P): ----- ----- 1.353 0.156 -0.720 ----- RESID 121 (D): 1.134 ----- -3.166 -2.826 -0.891 0.491 RESID 122 (G): -1.408 ----- -0.940 -1.637 ----- -1.148 RESID 123 (Q): 0.072 ----- -2.138 -2.505 -2.632 0.306 RESID 124 (Y): -3.015 ----- -2.650 -4.421 -0.634 -1.714 RESID 125 (V): -9.081 ----- -1.025 -5.111 5.601 0.858 RESID 126 (P): ----- ----- 1.177 -1.900 4.003 ----- RESID 127 (R): -2.148 ----- 0.645 1.530 0.728 0.260 RESID 128 (I): 3.779 ----- -1.907 -0.614 1.358 0.633 RESID 129 (M): -3.748 ----- -0.254 -4.218 -1.048 0.490 RESID 130 (F): 0.065 ----- -0.072 -0.050 -1.936 0.125 RESID 131 (V): 2.935 ----- -1.229 0.706 0.611 0.749 RESID 132 (D): -0.693 ----- -1.206 -2.176 4.512 -0.311 RESID 133 (P): ----- ----- -1.610 -0.774 -0.640 ----- RESID 134 (S): -1.467 ----- 0.931 1.097 0.507 -0.006 RESID 135 (L): -2.667 ----- 0.828 0.227 -4.325 0.968 RESID 136 (T): 4.423 ----- -0.778 1.078 0.141 -0.590 RESID 137 (V): 0.296 ----- 1.261 0.926 0.374 -0.020 RESID 138 (R): 0.680 ----- 1.495 -5.221 -4.550 0.739 RESID 139 (A): 4.003 ----- 0.036 -1.438 -1.733 0.046 RESID 140 (D): -3.176 ----- -0.698 -0.691 -1.510 1.360 RESID 141 (I): 2.489 ----- -0.037 0.488 -2.619 0.040 RESID 142 (T): -6.247 ----- 2.072 -1.153 0.593 -0.151 RESID 143 (G): 2.156 ----- -0.339 -0.820 ----- 0.598 RESID 144 (R): -4.708 ----- -0.841 -2.260 -0.628 -0.392 RESID 145 (Y): 2.072 ----- 1.107 0.664 -0.561 0.585 RESID 146 (S): 0.898 ----- 0.164 -0.103 -1.272 -0.020 RESID 147 (N): -1.171 ----- -1.434 -0.882 -1.903 0.182 RESID 148 (R): 0.912 ----- -1.011 -3.271 -1.531 -1.481 RESID 149 (L): 4.494 ----- 0.739 1.492 0.601 2.379 RESID 150 (Y): -3.286 ----- -0.021 -3.127 -1.157 0.544 RESID 151 (A): -1.981 ----- 1.837 0.827 2.662 -0.051 RESID 152 (Y): -7.953 ----- -1.866 -1.258 5.575 -1.459 RESID 153 (E): -1.915 ----- -0.059 -0.580 -1.218 1.402 RESID 154 (P): ----- ----- 0.995 0.987 -1.008 ----- RESID 155 (A): -0.780 ----- 1.700 1.339 -1.282 -0.090 RESID 156 (D): -3.125 ----- -0.363 -1.176 0.530 0.230 RESID 157 (T): -0.498 ----- 0.157 0.768 -1.228 -0.845 RESID 158 (A): -1.669 ----- 1.146 -0.236 -1.583 1.120 RESID 159 (L): 1.335 ----- -0.283 -0.411 -0.094 -0.745 RESID 160 (L): -1.815 ----- -0.315 -0.452 -1.727 0.724 RESID 161 (L): 0.775 ----- 0.001 -0.249 0.827 -0.610 RESID 162 (D): -0.862 ----- 0.756 -0.220 -0.772 -0.441 RESID 163 (N): 3.781 ----- -0.012 -2.167 -2.410 0.269 RESID 164 (M): 2.794 ----- 0.325 -0.708 1.069 0.656 RESID 165 (K): -1.165 ----- 1.579 0.457 -1.230 -0.871 RESID 166 (K): 1.887 ----- 0.682 1.001 -0.412 -0.218 RESID 167 (A): -1.017 ----- -0.825 -0.702 -1.103 -0.269 RESID 168 (L): 1.258 ----- 1.438 0.075 0.271 -0.466 RESID 169 (K): 2.367 ----- -1.278 -0.251 -4.786 -0.089 RESID 170 (L): -3.395 ----- 1.308 -0.855 -2.788 -1.173 RESID 171 (L): 5.038 ----- 1.791 0.533 -2.257 0.440 RESID 172 (K): -0.166 ----- 1.015 -0.509 -3.074 0.861 RESID 173 (T): 3.196 ----- -1.149 -1.198 -0.231 -0.227 RESID 174 (E): 2.352 ----- -0.603 -1.336 -0.684 -0.396 DATA CS_STAT_INFO N RMS: 4.358 ppm Count: 127 Average Difference: 0.203 +/- 4.371 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.322 ppm Count: 134 Average Difference: -0.185 +/- 1.314 ppm DATA CS_STAT_INFO CA RMS: 1.642 ppm Count: 134 Average Difference: 0.660 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 1.840 ppm Count: 129 Average Difference: 0.548 +/- 1.764 ppm DATA CS_STAT_INFO HN RMS: 0.804 ppm Count: 127 Average Difference: -0.062 +/- 0.805 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 41 (P): C 177.082 177.082 176.256 0.826 RESID 41 (P): CA 62.552 62.552 63.708 -1.156 RESID 41 (P): CB 31.250 31.250 31.818 -0.568 RESID 42 (Q): N 120.179 120.179 117.994 2.185 RESID 42 (Q): C 177.981 177.981 175.230 2.751 RESID 42 (Q): CA 56.032 56.032 54.518 1.514 RESID 42 (Q): CB 30.915 30.915 30.122 0.793 RESID 42 (Q): H 8.364 8.364 7.693 0.671 RESID 43 (T): N 114.869 114.869 117.756 -2.887 RESID 43 (T): C 175.020 175.020 176.259 -1.239 RESID 43 (T): CA 59.007 59.007 62.134 -3.127 RESID 43 (T): CB 70.140 70.140 69.326 0.814 RESID 43 (T): H 8.350 8.350 8.544 -0.194 RESID 44 (L): N 118.668 118.668 128.999 -10.331 RESID 44 (L): C 178.673 178.673 178.075 0.598 RESID 44 (L): CA 56.229 56.229 57.441 -1.212 RESID 44 (L): CB 41.446 41.446 40.278 1.168 RESID 44 (L): H 7.370 7.370 8.742 -1.372 RESID 45 (S): N 112.616 112.616 114.692 -2.076 RESID 45 (S): C 174.912 174.912 174.335 0.577 RESID 45 (S): CA 58.310 58.310 58.577 -0.267 RESID 45 (S): CB 64.467 64.467 62.451 2.016 RESID 45 (S): H 8.783 8.783 8.021 0.762 RESID 46 (R): N 109.560 109.560 117.181 -7.621 RESID 46 (R): C 174.775 174.775 174.592 0.183 RESID 46 (R): CA 57.196 57.196 57.061 0.135 RESID 46 (R): CB 26.615 26.615 28.111 -1.496 RESID 46 (R): H 7.608 7.608 7.999 -0.391 RESID 47 (G): N 102.730 102.730 104.532 -1.802 RESID 47 (G): C 175.372 175.372 172.484 2.888 RESID 47 (G): CA 44.588 44.588 44.118 0.470 RESID 47 (G): H 7.511 7.511 7.184 0.327 RESID 48 (W): N 121.740 121.740 123.135 -1.395 RESID 48 (W): C 176.507 176.507 177.886 -1.379 RESID 48 (W): CA 59.620 59.620 57.783 1.837 RESID 48 (W): CB 28.558 28.558 29.870 -1.312 RESID 48 (W): H 7.825 7.825 8.284 -0.459 RESID 49 (G): N 101.240 101.240 106.597 -5.357 RESID 49 (G): C 176.293 176.293 174.044 2.249 RESID 49 (G): CA 48.517 48.517 44.847 3.670 RESID 49 (G): H 7.528 7.528 8.107 -0.579 RESID 50 (D): N 130.670 130.670 119.603 11.067 RESID 50 (D): C 177.113 177.113 177.312 -0.199 RESID 50 (D): CA 57.501 57.501 56.352 1.149 RESID 50 (D): CB 39.458 39.458 40.873 -1.415 RESID 50 (D): H 9.473 9.473 8.434 1.039 RESID 51 (Q): N 116.513 116.513 115.967 0.546 RESID 51 (Q): C 175.548 175.548 175.595 -0.047 RESID 51 (Q): CA 55.057 55.057 55.326 -0.269 RESID 51 (Q): CB 26.916 26.916 29.965 -3.049 RESID 51 (Q): H 8.765 8.765 8.630 0.135 RESID 52 (L): N 120.429 120.429 117.080 3.349 RESID 52 (L): C 175.291 175.291 174.978 0.313 RESID 52 (L): CA 52.872 52.872 55.826 -2.954 RESID 52 (L): CB 41.335 41.335 42.274 -0.939 RESID 52 (L): H 7.292 7.292 7.729 -0.437 RESID 53 (I): N 118.709 118.709 114.276 4.433 RESID 53 (I): C 176.343 176.343 174.788 1.555 RESID 53 (I): CA 59.297 59.297 58.919 0.378 RESID 53 (I): CB 35.455 35.455 40.682 -5.228 RESID 53 (I): H 8.273 8.273 7.712 0.561 RESID 54 (W): N 130.785 130.785 123.765 7.020 RESID 54 (W): C 176.626 176.626 175.936 0.690 RESID 54 (W): CA 56.104 56.104 55.908 0.196 RESID 54 (W): CB 30.536 30.536 28.533 2.003 RESID 54 (W): H 9.483 9.483 8.240 1.243 RESID 55 (T): N 117.137 117.137 119.930 -2.793 RESID 55 (T): C 173.318 173.318 173.943 -0.625 RESID 55 (T): CA 61.975 61.975 64.106 -2.131 RESID 55 (T): CB 69.738 69.738 69.431 0.307 RESID 55 (T): H 8.818 8.818 8.054 0.764 RESID 56 (Q): N 124.248 124.248 123.316 0.932 RESID 56 (Q): C 175.566 175.566 175.225 0.341 RESID 56 (Q): CA 59.182 59.182 55.023 4.159 RESID 56 (Q): CB 28.699 28.699 32.089 -3.390 RESID 56 (Q): H 9.286 9.286 8.381 0.905 RESID 57 (T): N 102.859 102.859 119.341 -16.482 RESID 57 (T): C 174.797 174.797 174.595 0.202 RESID 57 (T): CA 57.913 57.913 62.522 -4.609 RESID 57 (T): CB 72.144 72.144 69.237 2.907 RESID 57 (T): H 7.191 7.191 8.655 -1.464 RESID 58 (Y): N 123.004 123.004 125.970 -2.966 RESID 58 (Y): C 176.917 176.917 177.365 -0.448 RESID 58 (Y): CA 58.838 58.838 62.174 -3.336 RESID 58 (Y): CB 37.955 37.955 38.471 -0.516 RESID 58 (Y): H 9.563 9.563 8.893 0.670 RESID 59 (E): N 116.310 116.310 117.509 -1.199 RESID 59 (E): C 179.450 179.450 179.413 0.037 RESID 59 (E): CA 59.779 59.779 60.102 -0.324 RESID 59 (E): CB 26.475 26.475 28.819 -2.344 RESID 59 (E): H 9.964 9.964 8.808 1.156 RESID 60 (E): N 121.906 121.906 119.566 2.340 RESID 60 (E): C 177.636 177.636 178.419 -0.783 RESID 60 (E): CA 57.738 57.738 59.416 -1.678 RESID 60 (E): CB 28.894 28.894 28.944 -0.050 RESID 60 (E): H 7.176 7.176 8.741 -1.565 RESID 61 (A): N 122.967 122.967 121.092 1.875 RESID 61 (A): C 179.565 179.565 179.606 -0.041 RESID 61 (A): CA 54.974 54.974 55.216 -0.242 RESID 61 (A): CB 18.007 18.007 18.128 -0.121 RESID 61 (A): H 8.211 8.211 7.899 0.312 RESID 62 (L): N 117.697 117.697 118.353 -0.656 RESID 62 (L): C 178.879 178.879 179.404 -0.525 RESID 62 (L): CA 57.046 57.046 57.380 -0.334 RESID 62 (L): CB 40.927 40.927 41.674 -0.747 RESID 62 (L): H 8.423 8.423 7.672 0.751 RESID 63 (Y): N 118.808 118.808 120.166 -1.358 RESID 63 (Y): C 179.740 179.740 177.692 2.048 RESID 63 (Y): CA 61.096 61.096 62.882 -1.786 RESID 63 (Y): CB 37.014 37.014 38.209 -1.194 RESID 63 (Y): H 6.951 6.951 8.519 -1.568 RESID 64 (K): N 120.900 120.900 119.265 1.635 RESID 64 (K): C 179.820 179.820 178.682 1.138 RESID 64 (K): CA 58.815 58.815 58.800 0.015 RESID 64 (K): CB 31.538 31.538 31.992 -0.454 RESID 64 (K): H 8.789 8.789 8.180 0.609 RESID 65 (S): N 118.160 118.160 113.264 4.896 RESID 65 (S): C 176.913 176.913 176.540 0.373 RESID 65 (S): CA 61.094 61.094 61.705 -0.611 RESID 65 (S): CB 63.219 63.219 63.172 0.048 RESID 65 (S): H 8.547 8.547 7.767 0.780 RESID 66 (K): N 117.215 117.215 122.786 -5.571 RESID 66 (K): C 180.181 180.181 179.209 0.972 RESID 66 (K): CA 58.686 58.686 59.300 -0.614 RESID 66 (K): CB 31.286 31.286 32.061 -0.775 RESID 66 (K): H 8.027 8.027 7.904 0.123 RESID 67 (T): N 109.818 109.818 112.077 -2.259 RESID 67 (T): C 176.580 176.580 175.956 0.624 RESID 67 (T): CA 64.458 64.458 65.099 -0.641 RESID 67 (T): CB 68.750 68.750 68.300 0.450 RESID 67 (T): H 7.855 7.855 8.087 -0.232 RESID 68 (S): N 115.227 115.227 115.986 -0.759 RESID 68 (S): C 174.922 174.922 173.984 0.938 RESID 68 (S): CA 58.781 58.781 57.352 1.429 RESID 68 (S): CB 64.416 64.416 64.219 0.197 RESID 68 (S): H 7.970 7.970 7.879 0.091 RESID 69 (N): N 121.291 121.291 117.768 3.523 RESID 69 (N): C 173.476 173.476 173.926 -0.450 RESID 69 (N): CA 53.879 53.879 54.654 -0.775 RESID 69 (N): CB 37.874 37.874 37.637 0.237 RESID 69 (N): H 8.047 8.047 8.127 -0.080 RESID 70 (K): N 117.181 117.181 117.378 -0.197 RESID 70 (K): C 173.628 173.628 174.172 -0.544 RESID 70 (K): CA 52.978 52.978 53.252 -0.274 RESID 70 (K): CB 32.954 32.954 34.420 -1.466 RESID 70 (K): H 7.593 7.593 7.454 0.139 RESID 71 (P): C 172.506 172.506 176.306 -3.800 RESID 71 (P): CA 61.842 61.842 63.407 -1.565 RESID 71 (P): CB 31.036 31.036 32.215 -1.179 RESID 72 (L): N 122.686 122.686 125.865 -3.179 RESID 72 (L): C 174.764 174.764 175.120 -0.356 RESID 72 (L): CA 52.206 52.206 53.741 -1.535 RESID 72 (L): CB 43.927 43.927 44.527 -0.600 RESID 72 (L): H 8.907 8.907 9.002 -0.095 RESID 73 (M): N 128.570 128.570 124.758 3.812 RESID 73 (M): C 172.821 172.821 174.969 -2.148 RESID 73 (M): CA 54.285 54.285 53.507 0.778 RESID 73 (M): CB 34.353 34.353 33.809 0.544 RESID 73 (M): H 8.953 8.953 8.860 0.093 RESID 74 (I): N 123.777 123.777 118.387 5.390 RESID 74 (I): C 175.426 175.426 174.464 0.962 RESID 74 (I): CA 59.032 59.032 60.065 -1.033 RESID 74 (I): CB 39.420 39.420 39.264 0.156 RESID 74 (I): H 8.723 8.723 9.003 -0.280 RESID 75 (I): N 126.599 126.599 127.242 -0.643 RESID 75 (I): C 175.404 175.404 175.248 0.156 RESID 75 (I): CA 59.953 59.953 60.818 -0.865 RESID 75 (I): CB 38.907 38.907 37.001 1.906 RESID 75 (I): H 8.579 8.579 8.856 -0.277 RESID 76 (H): N 128.289 128.289 129.054 -0.765 RESID 76 (H): C 174.829 174.829 173.741 1.088 RESID 76 (H): CA 55.881 55.881 56.060 -0.179 RESID 76 (H): CB 28.547 28.547 29.291 -0.744 RESID 76 (H): H 9.162 9.162 8.338 0.824 RESID 77 (H): N 120.585 120.585 120.549 0.036 RESID 77 (H): C 171.293 171.293 172.529 -1.236 RESID 77 (H): CA 54.323 54.323 54.428 -0.105 RESID 77 (H): CB 33.828 33.828 32.279 1.549 RESID 77 (H): H 8.874 8.874 7.160 1.714 RESID 78 (L): N 114.371 114.371 115.209 -0.838 RESID 78 (L): C 178.219 178.219 175.170 3.049 RESID 78 (L): CA 53.682 53.682 53.968 -0.286 RESID 78 (L): CB 45.615 45.615 45.186 0.429 RESID 78 (L): H 7.179 7.179 7.971 -0.792 RESID 79 (D): N 123.175 123.175 116.003 7.172 RESID 79 (D): C 178.234 178.234 176.638 1.596 RESID 79 (D): CA 57.048 57.048 54.121 2.927 RESID 79 (D): CB 40.117 40.117 41.914 -1.797 RESID 79 (D): H 8.724 8.724 8.475 0.249 RESID 80 (E): N 115.392 115.392 119.201 -3.809 RESID 80 (E): C 175.390 175.390 176.309 -0.919 RESID 80 (E): CA 56.149 56.149 57.968 -1.819 RESID 80 (E): CB 27.750 27.750 29.591 -1.841 RESID 80 (E): H 9.132 9.132 8.221 0.911 RESID 81 (C): N 125.617 125.617 118.876 6.741 RESID 81 (C): C 175.696 175.696 173.524 2.172 RESID 81 (C): CA 55.858 55.858 56.552 -0.694 RESID 81 (C): CB 29.724 29.724 29.058 0.666 RESID 81 (C): H 7.138 7.138 7.820 -0.682 RESID 82 (P): C 180.699 180.699 177.702 2.997 RESID 82 (P): CA 64.034 64.034 64.884 -0.850 RESID 83 (H): N 125.288 125.288 116.518 8.770 RESID 83 (H): C 179.864 179.864 177.738 2.126 RESID 83 (H): CA 58.718 58.718 60.389 -1.671 RESID 83 (H): CB 28.738 28.738 29.567 -0.828 RESID 83 (H): H 8.800 8.800 8.160 0.640 RESID 84 (S): N 129.791 129.791 114.499 15.292 RESID 84 (S): C 175.786 175.786 176.452 -0.666 RESID 84 (S): CA 63.396 63.396 61.354 2.042 RESID 84 (S): CB 64.599 64.599 62.711 1.888 RESID 84 (S): H 11.465 11.465 7.939 3.526 RESID 85 (Q): N 117.882 117.882 118.940 -1.058 RESID 85 (Q): C 178.630 178.630 178.428 0.202 RESID 85 (Q): CA 57.662 57.662 58.000 -0.338 RESID 85 (Q): CB 26.440 26.440 27.815 -1.375 RESID 85 (Q): H 8.163 8.163 8.237 -0.074 RESID 86 (A): N 121.776 121.776 123.248 -1.472 RESID 86 (A): C 180.910 180.910 179.946 0.964 RESID 86 (A): CA 54.254 54.254 54.974 -0.720 RESID 86 (A): CB 17.555 17.555 18.001 -0.446 RESID 86 (A): H 7.795 7.795 8.164 -0.369 RESID 87 (L): N 118.785 118.785 121.639 -2.854 RESID 87 (L): C 176.496 176.496 178.278 -1.782 RESID 87 (L): CA 56.577 56.577 57.307 -0.730 RESID 87 (L): CB 40.946 40.946 41.555 -0.609 RESID 87 (L): H 7.916 7.916 7.703 0.213 RESID 88 (K): N 120.545 120.545 117.714 2.831 RESID 88 (K): C 177.116 177.116 178.722 -1.606 RESID 88 (K): CA 58.522 58.522 59.297 -0.776 RESID 88 (K): CB 30.562 30.562 32.137 -1.575 RESID 88 (K): H 7.909 7.909 8.281 -0.372 RESID 89 (K): N 114.600 114.600 118.876 -4.276 RESID 89 (K): C 179.007 179.007 179.082 -0.075 RESID 89 (K): CA 58.812 58.812 59.299 -0.487 RESID 89 (K): CB 31.635 31.635 32.506 -0.871 RESID 89 (K): H 6.932 6.932 7.749 -0.817 RESID 90 (V): N 110.508 110.508 117.671 -7.163 RESID 90 (V): C 178.423 178.423 177.511 0.912 RESID 90 (V): CA 63.912 63.912 65.434 -1.522 RESID 90 (V): CB 30.586 30.586 31.346 -0.760 RESID 90 (V): H 6.766 6.766 7.612 -0.846 RESID 91 (F): N 123.851 123.851 121.853 1.998 RESID 91 (F): C 177.911 177.911 175.925 1.986 RESID 91 (F): CA 61.331 61.331 61.587 -0.256 RESID 91 (F): CB 41.010 41.010 39.060 1.950 RESID 91 (F): H 8.693 8.693 8.521 0.172 RESID 92 (A): N 118.354 118.354 119.038 -0.684 RESID 92 (A): C 180.148 180.148 178.420 1.728 RESID 92 (A): CA 53.768 53.768 54.254 -0.486 RESID 92 (A): CB 17.661 17.661 18.443 -0.782 RESID 92 (A): H 8.706 8.706 7.746 0.960 RESID 93 (E): N 112.053 112.053 118.002 -5.949 RESID 93 (E): C 175.951 175.951 177.693 -1.742 RESID 93 (E): CA 55.445 55.445 57.162 -1.717 RESID 93 (E): CB 29.629 29.629 30.677 -1.048 RESID 93 (E): H 7.114 7.114 7.830 -0.716 RESID 94 (N): N 120.186 120.186 120.916 -0.730 RESID 94 (N): C 174.422 174.422 175.569 -1.147 RESID 94 (N): CA 53.611 53.611 53.844 -0.234 RESID 94 (N): CB 38.023 38.023 37.393 0.630 RESID 94 (N): H 7.249 7.249 8.622 -1.373 RESID 95 (K): N 127.094 127.094 120.989 6.105 RESID 95 (K): C 179.401 179.401 178.048 1.353 RESID 95 (K): CA 58.814 58.814 60.317 -1.503 RESID 95 (K): CB 31.138 31.138 32.158 -1.020 RESID 95 (K): H 8.649 8.649 8.532 0.117 RESID 96 (E): N 119.095 119.095 118.955 0.140 RESID 96 (E): C 179.955 179.955 179.105 0.850 RESID 96 (E): CA 59.426 59.426 59.374 0.052 RESID 96 (E): CB 28.366 28.366 29.131 -0.765 RESID 96 (E): H 7.960 7.960 8.222 -0.262 RESID 97 (I): N 122.469 122.469 119.499 2.970 RESID 97 (I): C 177.489 177.489 178.398 -0.909 RESID 97 (I): CA 65.266 65.266 65.393 -0.127 RESID 97 (I): CB 36.729 36.729 37.759 -1.030 RESID 97 (I): H 8.465 8.465 8.029 0.436 RESID 98 (Q): N 115.266 115.266 118.354 -3.088 RESID 98 (Q): C 178.476 178.476 178.119 0.357 RESID 98 (Q): CA 58.038 58.038 59.113 -1.075 RESID 98 (Q): CB 27.988 27.988 28.161 -0.173 RESID 98 (Q): H 8.023 8.023 7.544 0.479 RESID 99 (K): N 116.152 116.152 119.455 -3.303 RESID 99 (K): C 180.132 180.132 179.124 1.008 RESID 99 (K): CA 57.345 57.345 59.472 -2.127 RESID 99 (K): CB 31.020 31.020 32.390 -1.370 RESID 99 (K): H 7.548 7.548 8.207 -0.659 RESID 100 (L): N 122.371 122.371 117.680 4.691 RESID 100 (L): C 178.767 178.767 178.142 0.625 RESID 100 (L): CA 56.583 56.583 55.882 0.701 RESID 100 (L): CB 40.767 40.767 41.580 -0.813 RESID 100 (L): H 7.907 7.907 7.789 0.118 RESID 101 (A): N 119.317 119.317 120.412 -1.095 RESID 101 (A): C 177.824 177.824 178.644 -0.820 RESID 101 (A): CA 54.203 54.203 54.247 -0.044 RESID 101 (A): CB 16.828 16.828 19.564 -2.736 RESID 101 (A): H 8.470 8.470 8.118 0.352 RESID 102 (E): N 112.370 112.370 116.358 -3.988 RESID 102 (E): C 178.662 178.662 178.035 0.627 RESID 102 (E): CA 57.826 57.826 58.518 -0.692 RESID 102 (E): CB 29.052 29.052 30.427 -1.375 RESID 102 (E): H 7.014 7.014 8.442 -1.428 RESID 103 (Q): N 116.027 116.027 118.071 -2.044 RESID 103 (Q): C 173.459 173.459 175.470 -2.011 RESID 103 (Q): CA 55.610 55.610 56.962 -1.352 RESID 103 (Q): CB 27.844 27.844 28.652 -0.808 RESID 103 (Q): H 8.162 8.162 7.745 0.417 RESID 104 (F): N 116.764 116.764 117.744 -0.980 RESID 104 (F): C 177.709 177.709 174.331 3.378 RESID 104 (F): CA 56.810 56.810 56.643 0.167 RESID 104 (F): CB 39.974 39.974 42.317 -2.343 RESID 104 (F): H 7.647 7.647 7.249 0.398 RESID 105 (V): N 120.752 120.752 118.195 2.557 RESID 105 (V): C 174.511 174.511 174.882 -0.371 RESID 105 (V): CA 62.808 62.808 61.394 1.414 RESID 105 (V): CB 30.646 30.646 32.704 -2.058 RESID 105 (V): H 8.932 8.932 8.509 0.423 RESID 106 (L): N 128.637 128.637 123.907 4.730 RESID 106 (L): C 175.393 175.393 175.553 -0.160 RESID 106 (L): CA 53.338 53.338 54.100 -0.762 RESID 106 (L): CB 43.767 43.767 45.177 -1.410 RESID 106 (L): H 8.450 8.450 8.247 0.203 RESID 107 (L): N 123.849 123.849 120.914 2.935 RESID 107 (L): C 174.424 174.424 174.807 -0.383 RESID 107 (L): CA 53.213 53.213 53.873 -0.660 RESID 107 (L): CB 46.228 46.228 46.379 -0.151 RESID 107 (L): H 8.313 8.313 8.578 -0.265 RESID 108 (N): N 124.978 124.978 120.388 4.590 RESID 108 (N): C 172.081 172.081 173.818 -1.737 RESID 108 (N): CA 51.790 51.790 52.374 -0.584 RESID 108 (N): CB 41.416 41.416 40.218 1.198 RESID 108 (N): H 9.844 9.844 8.626 1.218 RESID 109 (L): N 121.862 121.862 124.229 -2.367 RESID 109 (L): C 175.859 175.859 175.918 -0.059 RESID 109 (L): CA 52.919 52.919 54.648 -1.729 RESID 109 (L): CB 46.467 46.467 43.577 2.890 RESID 109 (L): H 8.511 8.511 7.846 0.665 RESID 110 (V): N 111.424 111.424 120.543 -9.119 RESID 110 (V): C 175.323 175.323 174.984 0.339 RESID 110 (V): CA 58.659 58.659 61.707 -3.048 RESID 110 (V): CB 30.253 30.253 31.980 -1.727 RESID 110 (V): H 8.681 8.681 8.339 0.342 RESID 111 (Y): N 124.309 124.309 121.484 2.825 RESID 111 (Y): C 174.858 174.858 174.450 0.408 RESID 111 (Y): CA 57.160 57.160 56.913 0.248 RESID 111 (Y): CB 41.452 41.452 41.773 -0.321 RESID 111 (Y): H 7.200 7.200 7.668 -0.468 RESID 112 (E): N 125.982 125.982 126.200 -0.218 RESID 112 (E): C 178.110 178.110 175.155 2.955 RESID 112 (E): CA 57.273 57.273 58.217 -0.944 RESID 112 (E): CB 28.812 28.812 29.497 -0.685 RESID 112 (E): H 7.321 7.321 8.272 -0.951 RESID 113 (T): N 117.894 117.894 115.932 1.962 RESID 113 (T): C 175.758 175.758 174.563 1.195 RESID 113 (T): CA 61.621 61.621 62.928 -1.307 RESID 113 (T): CB 70.448 70.448 69.626 0.822 RESID 113 (T): H 8.256 8.256 8.165 0.091 RESID 114 (T): N 107.131 107.131 119.542 -12.411 RESID 114 (T): C 174.674 174.674 174.167 0.507 RESID 114 (T): CA 60.840 60.840 61.786 -0.946 RESID 114 (T): CB 68.228 68.228 68.457 -0.229 RESID 114 (T): H 8.435 8.435 8.147 0.288 RESID 115 (D): N 121.256 121.256 127.534 -6.278 RESID 115 (D): C 178.268 178.268 177.369 0.899 RESID 115 (D): CA 52.811 52.811 55.393 -2.582 RESID 115 (D): CB 40.720 40.720 42.404 -1.684 RESID 115 (D): H 7.846 7.846 8.272 -0.426 RESID 116 (K): N 128.564 128.564 121.753 6.811 RESID 116 (K): C 179.359 179.359 176.546 2.813 RESID 116 (K): CA 57.462 57.462 57.914 -0.452 RESID 116 (K): CB 30.250 30.250 32.022 -1.772 RESID 116 (K): H 8.800 8.800 8.596 0.204 RESID 117 (H): N 117.867 117.867 114.885 2.982 RESID 117 (H): C 176.206 176.206 175.473 0.733 RESID 117 (H): CA 57.529 57.529 57.170 0.359 RESID 117 (H): CB 27.280 27.280 30.330 -3.050 RESID 117 (H): H 8.702 8.702 7.652 1.050 RESID 118 (L): N 113.534 113.534 121.290 -7.756 RESID 118 (L): C 176.369 176.369 175.761 0.608 RESID 118 (L): CA 53.560 53.560 56.687 -3.127 RESID 118 (L): CB 40.759 40.759 43.266 -2.506 RESID 118 (L): H 7.306 7.306 8.053 -0.747 RESID 119 (S): N 111.737 111.737 112.070 -0.333 RESID 119 (S): C 174.190 174.190 172.562 1.628 RESID 119 (S): CA 55.128 55.128 55.921 -0.793 RESID 119 (S): CB 61.634 61.634 64.999 -3.365 RESID 119 (S): H 7.252 7.252 7.381 -0.129 RESID 120 (P): C 178.288 178.288 176.873 1.415 RESID 120 (P): CA 64.797 64.797 64.585 0.211 RESID 120 (P): CB 31.183 31.183 31.899 -0.716 RESID 121 (D): N 117.572 117.572 116.441 1.131 RESID 121 (D): C 175.037 175.037 178.096 -3.059 RESID 121 (D): CA 51.638 51.638 54.433 -2.795 RESID 121 (D): CB 39.655 39.655 40.511 -0.856 RESID 121 (D): H 8.883 8.883 8.395 0.488 RESID 122 (G): N 106.669 106.669 108.029 -1.360 RESID 122 (G): C 173.695 173.695 174.591 -0.896 RESID 122 (G): CA 43.375 43.375 44.890 -1.515 RESID 122 (G): H 6.948 6.948 8.058 -1.110 RESID 123 (Q): N 118.297 118.297 118.579 -0.282 RESID 123 (Q): C 174.512 174.512 176.670 -2.158 RESID 123 (Q): CA 54.168 54.168 56.552 -2.384 RESID 123 (Q): CB 26.442 26.442 29.100 -2.658 RESID 123 (Q): H 8.203 8.203 7.947 0.256 RESID 124 (Y): N 117.012 117.012 119.303 -2.291 RESID 124 (Y): C 173.676 173.676 176.499 -2.823 RESID 124 (Y): CA 54.260 54.260 58.811 -4.551 RESID 124 (Y): CB 38.154 38.154 38.783 -0.630 RESID 124 (Y): H 5.919 5.919 7.657 -1.738 RESID 125 (V): N 109.046 109.046 118.144 -9.098 RESID 125 (V): C 173.584 173.584 174.227 -0.643 RESID 125 (V): CA 57.497 57.497 63.313 -5.816 RESID 125 (V): CB 34.383 34.383 29.814 4.569 RESID 125 (V): H 8.276 8.276 7.418 0.858 RESID 126 (P): C 176.439 176.439 175.647 0.792 RESID 126 (P): CA 61.711 61.711 63.420 -1.709 RESID 126 (P): CB 33.249 33.249 29.760 3.489 RESID 127 (R): N 121.468 121.468 124.846 -3.378 RESID 127 (R): C 175.561 175.561 174.835 0.726 RESID 127 (R): CA 55.356 55.356 53.964 1.392 RESID 127 (R): CB 31.219 31.219 30.419 0.800 RESID 127 (R): H 8.685 8.685 8.229 0.456 RESID 128 (I): N 127.776 127.776 124.235 3.541 RESID 128 (I): C 173.726 173.726 175.621 -1.895 RESID 128 (I): CA 60.669 60.669 61.137 -0.468 RESID 128 (I): CB 37.976 37.976 36.588 1.388 RESID 128 (I): H 9.060 9.060 8.487 0.573 RESID 129 (M): N 122.209 122.209 125.952 -3.743 RESID 129 (M): C 174.465 174.465 174.732 -0.267 RESID 129 (M): CA 50.838 50.838 55.071 -4.233 RESID 129 (M): CB 33.661 33.661 34.767 -1.106 RESID 129 (M): H 8.513 8.513 8.038 0.475 RESID 130 (F): N 117.585 117.585 117.706 -0.121 RESID 130 (F): C 175.112 175.112 175.356 -0.244 RESID 130 (F): CA 55.976 55.976 56.100 -0.124 RESID 130 (F): CB 41.078 41.078 43.129 -2.051 RESID 130 (F): H 8.538 8.538 8.404 0.134 RESID 131 (V): N 122.666 122.666 119.587 3.079 RESID 131 (V): C 174.612 174.612 175.471 -0.859 RESID 131 (V): CA 60.865 60.865 61.355 -0.490 RESID 131 (V): CB 34.108 34.108 34.015 0.093 RESID 131 (V): H 9.863 9.863 9.141 0.722 RESID 132 (D): N 127.691 127.691 128.515 -0.824 RESID 132 (D): C 175.227 175.227 176.448 -1.221 RESID 132 (D): CA 52.633 52.633 55.315 -2.682 RESID 132 (D): CB 44.823 44.823 40.715 4.107 RESID 132 (D): H 8.397 8.397 8.454 -0.057 RESID 133 (P): C 176.032 176.032 177.780 -1.748 RESID 133 (P): CA 64.753 64.753 65.519 -0.766 RESID 133 (P): CB 31.155 31.155 31.864 -0.709 RESID 134 (S): N 110.967 110.967 112.759 -1.792 RESID 134 (S): C 175.632 175.632 174.846 0.786 RESID 134 (S): CA 59.832 59.832 58.599 1.234 RESID 134 (S): CB 63.762 63.762 62.776 0.986 RESID 134 (S): H 8.161 8.161 8.207 -0.046 RESID 135 (L): N 118.152 118.152 120.215 -2.063 RESID 135 (L): C 176.198 176.198 175.447 0.751 RESID 135 (L): CA 56.074 56.074 55.856 0.218 RESID 135 (L): CB 35.932 35.932 40.487 -4.555 RESID 135 (L): H 9.193 9.193 8.052 1.141 RESID 136 (T): N 115.651 115.651 111.611 4.040 RESID 136 (T): C 174.057 174.057 174.720 -0.663 RESID 136 (T): CA 61.580 61.580 60.313 1.267 RESID 136 (T): CB 69.849 69.849 69.821 0.028 RESID 136 (T): H 6.989 6.989 7.543 -0.554 RESID 137 (V): N 128.649 128.649 128.332 0.317 RESID 137 (V): C 177.458 177.458 176.395 1.063 RESID 137 (V): CA 63.625 63.625 63.141 0.484 RESID 137 (V): CB 30.951 30.951 30.551 0.400 RESID 137 (V): H 8.994 8.994 8.992 0.002 RESID 138 (R): N 128.197 128.197 127.957 0.240 RESID 138 (R): C 177.685 177.685 176.336 1.349 RESID 138 (R): CA 50.447 50.447 55.334 -4.887 RESID 138 (R): CB 24.188 24.188 28.825 -4.637 RESID 138 (R): H 9.367 9.367 8.451 0.916 RESID 139 (A): N 130.271 130.271 126.670 3.601 RESID 139 (A): C 177.749 177.749 177.657 0.092 RESID 139 (A): CA 53.022 53.022 54.405 -1.383 RESID 139 (A): CB 17.265 17.265 19.036 -1.771 RESID 139 (A): H 8.318 8.318 8.014 0.304 RESID 140 (D): N 113.430 113.430 117.061 -3.631 RESID 140 (D): C 175.448 175.448 175.862 -0.414 RESID 140 (D): CA 53.735 53.735 54.480 -0.745 RESID 140 (D): CB 38.561 38.561 40.031 -1.470 RESID 140 (D): H 9.629 9.629 8.375 1.254 RESID 141 (I): N 122.759 122.759 120.848 1.911 RESID 141 (I): C 175.076 175.076 175.182 -0.106 RESID 141 (I): CA 62.021 62.021 61.461 0.560 RESID 141 (I): CB 35.194 35.194 37.699 -2.505 RESID 141 (I): H 7.527 7.527 7.442 0.085 RESID 142 (T): N 117.199 117.199 123.717 -6.518 RESID 142 (T): C 176.229 176.229 174.157 2.072 RESID 142 (T): CA 58.802 58.802 60.684 -1.882 RESID 142 (T): CB 71.240 71.240 71.256 -0.016 RESID 142 (T): H 7.794 7.794 7.879 -0.085 RESID 143 (G): N 109.586 109.586 106.999 2.587 RESID 143 (G): C 174.709 174.709 174.993 -0.284 RESID 143 (G): CA 43.792 43.792 44.447 -0.655 RESID 143 (G): H 8.879 8.879 8.149 0.730 RESID 144 (R): N 116.047 116.047 121.793 -5.746 RESID 144 (R): C 176.906 176.906 177.576 -0.670 RESID 144 (R): CA 55.626 55.626 58.549 -2.923 RESID 144 (R): CB 29.907 29.907 30.557 -0.650 RESID 144 (R): H 8.132 8.132 8.539 -0.407 RESID 145 (Y): N 122.752 122.752 118.034 4.718 RESID 145 (Y): C 177.027 177.027 175.950 1.077 RESID 145 (Y): CA 56.834 56.834 56.112 0.722 RESID 145 (Y): CB 36.495 36.495 36.767 -0.272 RESID 145 (Y): H 8.827 8.827 8.043 0.784 RESID 146 (S): N 119.780 119.780 118.902 0.878 RESID 146 (S): C 175.287 175.287 175.209 0.078 RESID 146 (S): CA 60.280 60.280 60.451 -0.171 RESID 146 (S): CB 62.075 62.075 63.348 -1.273 RESID 146 (S): H 8.598 8.598 8.443 0.155 RESID 147 (N): N 115.945 115.945 117.360 -1.415 RESID 147 (N): C 173.978 173.978 175.585 -1.607 RESID 147 (N): CA 52.888 52.888 54.014 -1.126 RESID 147 (N): CB 36.874 36.874 38.703 -1.829 RESID 147 (N): H 8.356 8.356 8.195 0.161 RESID 148 (R): N 121.457 121.457 120.671 0.786 RESID 148 (R): C 176.648 176.648 177.642 -0.994 RESID 148 (R): CA 54.805 54.805 58.319 -3.514 RESID 148 (R): CB 29.903 29.903 31.248 -1.345 RESID 148 (R): H 6.738 6.738 8.200 -1.462 RESID 149 (L): N 125.677 125.677 120.732 4.945 RESID 149 (L): C 176.112 176.112 175.497 0.615 RESID 149 (L): CA 57.150 57.150 55.663 1.487 RESID 149 (L): CB 42.097 42.097 41.406 0.691 RESID 149 (L): H 9.922 9.922 7.833 2.089 RESID 150 (Y): N 115.012 115.012 118.831 -3.819 RESID 150 (Y): C 174.825 174.825 175.174 -0.349 RESID 150 (Y): CA 55.560 55.560 58.818 -3.258 RESID 150 (Y): CB 37.965 37.965 39.155 -1.190 RESID 150 (Y): H 8.258 8.258 7.531 0.727 RESID 151 (A): N 121.080 121.080 123.230 -2.150 RESID 151 (A): C 177.864 177.864 175.997 1.867 RESID 151 (A): CA 51.129 51.129 50.234 0.895 RESID 151 (A): CB 20.351 20.351 17.589 2.762 RESID 151 (A): H 7.482 7.482 7.872 -0.390 RESID 152 (Y): N 115.067 115.067 122.686 -7.619 RESID 152 (Y): C 174.050 174.050 175.880 -1.830 RESID 152 (Y): CA 57.671 57.671 59.009 -1.338 RESID 152 (Y): CB 41.937 41.937 36.183 5.754 RESID 152 (Y): H 6.857 6.857 8.279 -1.422 RESID 153 (E): N 122.450 122.450 123.683 -1.233 RESID 153 (E): C 176.201 176.201 176.275 -0.074 RESID 153 (E): CA 53.729 53.729 54.500 -0.771 RESID 153 (E): CB 28.636 28.636 29.801 -1.165 RESID 153 (E): H 9.536 9.536 8.236 1.300 RESID 154 (P): C 176.899 176.899 175.868 1.031 RESID 154 (P): CA 65.756 65.756 64.736 1.020 RESID 154 (P): CB 30.755 30.755 31.779 -1.024 RESID 155 (A): N 114.498 114.498 115.267 -0.769 RESID 155 (A): C 178.871 178.871 177.146 1.725 RESID 155 (A): CA 52.672 52.672 51.366 1.306 RESID 155 (A): CB 17.901 17.901 19.245 -1.344 RESID 155 (A): H 7.732 7.732 7.827 -0.095 RESID 156 (D): N 117.305 117.305 120.157 -2.852 RESID 156 (D): C 177.113 177.113 177.462 -0.349 RESID 156 (D): CA 54.375 54.375 55.572 -1.197 RESID 156 (D): CB 41.607 41.607 41.078 0.529 RESID 156 (D): H 8.502 8.502 8.227 0.275 RESID 157 (T): N 111.209 111.209 112.695 -1.486 RESID 157 (T): C 176.398 176.398 176.257 0.141 RESID 157 (T): CA 66.146 66.146 65.825 0.321 RESID 157 (T): CB 67.291 67.291 68.089 -0.798 RESID 157 (T): H 7.417 7.417 8.314 -0.897 RESID 158 (A): N 123.521 123.521 125.332 -1.811 RESID 158 (A): C 180.369 180.369 179.325 1.044 RESID 158 (A): CA 55.003 55.003 55.239 -0.236 RESID 158 (A): CB 16.650 16.650 18.116 -1.466 RESID 158 (A): H 8.625 8.625 7.467 1.158 RESID 159 (L): N 121.062 121.062 119.804 1.258 RESID 159 (L): C 178.678 178.678 178.965 -0.287 RESID 159 (L): CA 56.880 56.880 57.309 -0.429 RESID 159 (L): CB 40.857 40.857 40.937 -0.080 RESID 159 (L): H 7.431 7.431 8.177 -0.746 RESID 160 (L): N 119.561 119.561 121.321 -1.760 RESID 160 (L): C 178.508 178.508 178.785 -0.277 RESID 160 (L): CA 57.947 57.947 58.406 -0.459 RESID 160 (L): CB 39.786 39.786 41.505 -1.719 RESID 160 (L): H 8.436 8.436 7.734 0.702 RESID 161 (L): N 119.747 119.747 118.940 0.807 RESID 161 (L): C 179.246 179.246 179.243 0.003 RESID 161 (L): CA 57.917 57.917 58.155 -0.238 RESID 161 (L): CB 41.010 41.010 40.200 0.810 RESID 161 (L): H 8.101 8.101 8.685 -0.584 RESID 162 (D): N 118.731 118.731 119.531 -0.800 RESID 162 (D): C 179.621 179.621 178.853 0.768 RESID 162 (D): CA 57.219 57.219 57.441 -0.222 RESID 162 (D): CB 39.870 39.870 40.732 -0.862 RESID 162 (D): H 7.865 7.865 8.375 -0.510 RESID 163 (N): N 121.966 121.966 118.155 3.811 RESID 163 (N): C 177.513 177.513 177.538 -0.025 RESID 163 (N): CA 54.064 54.064 56.190 -2.126 RESID 163 (N): CB 36.187 36.187 38.606 -2.420 RESID 163 (N): H 8.714 8.714 8.443 0.271 RESID 164 (M): N 122.224 122.224 119.489 2.735 RESID 164 (M): C 178.663 178.663 178.348 0.315 RESID 164 (M): CA 59.059 59.059 59.806 -0.747 RESID 164 (M): CB 33.742 33.742 32.660 1.082 RESID 164 (M): H 8.694 8.694 8.077 0.617 RESID 165 (K): N 116.977 116.977 118.072 -1.095 RESID 165 (K): C 180.385 180.385 178.836 1.549 RESID 165 (K): CA 60.025 60.025 59.590 0.435 RESID 165 (K): CB 30.867 30.867 32.077 -1.210 RESID 165 (K): H 7.753 7.753 8.595 -0.842 RESID 166 (K): N 120.316 120.316 118.551 1.765 RESID 166 (K): C 179.593 179.593 178.859 0.734 RESID 166 (K): CA 59.679 59.679 58.732 0.947 RESID 166 (K): CB 31.918 31.918 32.313 -0.395 RESID 166 (K): H 7.918 7.918 8.098 -0.180 RESID 167 (A): N 122.128 122.128 123.107 -0.979 RESID 167 (A): C 177.994 177.994 178.810 -0.816 RESID 167 (A): CA 53.695 53.695 54.408 -0.714 RESID 167 (A): CB 17.347 17.347 18.453 -1.106 RESID 167 (A): H 7.795 7.795 8.062 -0.267 RESID 168 (L): N 113.535 113.535 112.397 1.138 RESID 168 (L): C 177.695 177.695 176.248 1.447 RESID 168 (L): CA 55.413 55.413 55.314 0.099 RESID 168 (L): CB 41.048 41.048 40.650 0.398 RESID 168 (L): H 7.004 7.004 7.492 -0.488 RESID 169 (K): N 122.848 122.848 120.487 2.361 RESID 169 (K): C 174.639 174.639 175.872 -1.233 RESID 169 (K): CA 54.990 54.990 55.235 -0.245 RESID 169 (K): CB 28.705 28.705 33.611 -4.906 RESID 169 (K): H 7.184 7.184 7.315 -0.131 RESID 170 (L): N 120.223 120.223 123.607 -3.384 RESID 170 (L): C 178.839 178.839 177.543 1.296 RESID 170 (L): CA 54.406 54.406 55.265 -0.859 RESID 170 (L): CB 39.889 39.889 42.680 -2.791 RESID 170 (L): H 7.300 7.300 8.472 -1.172 RESID 171 (L): N 119.810 119.810 114.862 4.948 RESID 171 (L): C 178.609 178.609 176.802 1.807 RESID 171 (L): CA 55.289 55.289 54.751 0.538 RESID 171 (L): CB 40.676 40.676 42.930 -2.254 RESID 171 (L): H 8.608 8.608 8.178 0.430 RESID 172 (K): N 120.729 120.729 120.822 -0.093 RESID 172 (K): C 176.728 176.728 175.689 1.039 RESID 172 (K): CA 55.451 55.451 55.981 -0.530 RESID 172 (K): CB 31.752 31.752 34.828 -3.076 RESID 172 (K): H 8.450 8.450 7.576 0.874 RESID 173 (T): N 116.281 116.281 113.048 3.233 RESID 173 (T): C 174.592 174.592 175.732 -1.140 RESID 173 (T): CA 61.468 61.468 62.643 -1.175 RESID 173 (T): CB 69.237 69.237 69.413 -0.176 RESID 173 (T): H 8.086 8.086 8.290 -0.204 RESID 174 (E): N 123.493 123.493 121.129 2.364 RESID 174 (E): C 175.505 175.505 176.161 -0.656 RESID 174 (E): CA 55.752 55.752 57.081 -1.329 RESID 174 (E): CB 29.506 29.506 30.190 -0.684 RESID 174 (E): H 8.277 8.277 8.682 -0.405 N HA C CA CB H RESID 42 (Q): 2.185 ----- 2.751 1.514 0.793 0.671 RESID 43 (T): -2.887 ----- -1.239 -3.127 0.814 -0.194 RESID 44 (L): -10.331 ----- 0.598 -1.212 1.168 -1.372 RESID 45 (S): -2.076 ----- 0.577 -0.267 2.016 0.762 RESID 46 (R): -7.621 ----- 0.183 0.135 -1.496 -0.391 RESID 47 (G): -1.802 ----- 2.888 0.470 ----- 0.327 RESID 48 (W): -1.395 ----- -1.379 1.837 -1.312 -0.459 RESID 49 (G): -5.357 ----- 2.249 3.670 ----- -0.579 RESID 50 (D): 11.067 ----- -0.199 1.149 -1.415 1.039 RESID 51 (Q): 0.546 ----- -0.047 -0.269 -3.049 0.135 RESID 52 (L): 3.349 ----- 0.313 -2.954 -0.939 -0.437 RESID 53 (I): 4.433 ----- 1.555 0.378 -5.228 0.561 RESID 54 (W): 7.020 ----- 0.690 0.196 2.003 1.243 RESID 55 (T): -2.793 ----- -0.625 -2.131 0.307 0.764 RESID 56 (Q): 0.932 ----- 0.341 4.159 -3.390 0.905 RESID 57 (T): -16.482 ----- 0.202 -4.609 2.907 -1.464 RESID 58 (Y): -2.966 ----- -0.448 -3.336 -0.516 0.670 RESID 59 (E): -1.199 ----- 0.037 -0.324 -2.344 1.156 RESID 60 (E): 2.340 ----- -0.783 -1.678 -0.050 -1.565 RESID 61 (A): 1.875 ----- -0.041 -0.242 -0.121 0.312 RESID 62 (L): -0.656 ----- -0.525 -0.334 -0.747 0.751 RESID 63 (Y): -1.358 ----- 2.048 -1.786 -1.194 -1.568 RESID 64 (K): 1.635 ----- 1.138 0.015 -0.454 0.609 RESID 65 (S): 4.896 ----- 0.373 -0.611 0.048 0.780 RESID 66 (K): -5.571 ----- 0.972 -0.614 -0.775 0.123 RESID 67 (T): -2.259 ----- 0.624 -0.641 0.450 -0.232 RESID 68 (S): -0.759 ----- 0.938 1.429 0.197 0.091 RESID 69 (N): 3.523 ----- -0.450 -0.775 0.237 -0.080 RESID 70 (K): -0.197 ----- -0.544 -0.274 -1.466 0.139 RESID 71 (P): ----- ----- -3.800 -1.565 -1.179 ----- RESID 72 (L): -3.179 ----- -0.356 -1.535 -0.600 -0.095 RESID 73 (M): 3.812 ----- -2.148 0.778 0.544 0.093 RESID 74 (I): 5.390 ----- 0.962 -1.033 0.156 -0.280 RESID 75 (I): -0.643 ----- 0.156 -0.865 1.906 -0.277 RESID 76 (H): -0.765 ----- 1.088 -0.179 -0.744 0.824 RESID 77 (H): 0.036 ----- -1.236 -0.105 1.549 1.714 RESID 78 (L): -0.838 ----- 3.049 -0.286 0.429 -0.792 RESID 79 (D): 7.172 ----- 1.596 2.927 -1.797 0.249 RESID 80 (E): -3.809 ----- -0.919 -1.819 -1.841 0.911 RESID 81 (C): 6.741 ----- 2.172 -0.694 0.666 -0.682 RESID 82 (P): ----- ----- 2.997 -0.850 ----- ----- RESID 83 (H): 8.770 ----- 2.126 -1.671 -0.828 0.640 RESID 84 (S): 15.292 ----- -0.666 2.042 1.888 3.526 RESID 85 (Q): -1.058 ----- 0.202 -0.338 -1.375 -0.074 RESID 86 (A): -1.472 ----- 0.964 -0.720 -0.446 -0.369 RESID 87 (L): -2.854 ----- -1.782 -0.730 -0.609 0.213 RESID 88 (K): 2.831 ----- -1.606 -0.776 -1.575 -0.372 RESID 89 (K): -4.276 ----- -0.075 -0.487 -0.871 -0.817 RESID 90 (V): -7.163 ----- 0.912 -1.522 -0.760 -0.846 RESID 91 (F): 1.998 ----- 1.986 -0.256 1.950 0.172 RESID 92 (A): -0.684 ----- 1.728 -0.486 -0.782 0.960 RESID 93 (E): -5.949 ----- -1.742 -1.717 -1.048 -0.716 RESID 94 (N): -0.730 ----- -1.147 -0.234 0.630 -1.373 RESID 95 (K): 6.105 ----- 1.353 -1.503 -1.020 0.117 RESID 96 (E): 0.140 ----- 0.850 0.052 -0.765 -0.262 RESID 97 (I): 2.970 ----- -0.909 -0.127 -1.030 0.436 RESID 98 (Q): -3.088 ----- 0.357 -1.075 -0.173 0.479 RESID 99 (K): -3.303 ----- 1.008 -2.127 -1.370 -0.659 RESID 100 (L): 4.691 ----- 0.625 0.701 -0.813 0.118 RESID 101 (A): -1.095 ----- -0.820 -0.044 -2.736 0.352 RESID 102 (E): -3.988 ----- 0.627 -0.692 -1.375 -1.428 RESID 103 (Q): -2.044 ----- -2.011 -1.352 -0.808 0.417 RESID 104 (F): -0.980 ----- 3.378 0.167 -2.343 0.398 RESID 105 (V): 2.557 ----- -0.371 1.414 -2.058 0.423 RESID 106 (L): 4.730 ----- -0.160 -0.762 -1.410 0.203 RESID 107 (L): 2.935 ----- -0.383 -0.660 -0.151 -0.265 RESID 108 (N): 4.590 ----- -1.737 -0.584 1.198 1.218 RESID 109 (L): -2.367 ----- -0.059 -1.729 2.890 0.665 RESID 110 (V): -9.119 ----- 0.339 -3.048 -1.727 0.342 RESID 111 (Y): 2.825 ----- 0.408 0.248 -0.321 -0.468 RESID 112 (E): -0.218 ----- 2.955 -0.944 -0.685 -0.951 RESID 113 (T): 1.962 ----- 1.195 -1.307 0.822 0.091 RESID 114 (T): -12.411 ----- 0.507 -0.946 -0.229 0.288 RESID 115 (D): -6.278 ----- 0.899 -2.582 -1.684 -0.426 RESID 116 (K): 6.811 ----- 2.813 -0.452 -1.772 0.204 RESID 117 (H): 2.982 ----- 0.733 0.359 -3.050 1.050 RESID 118 (L): -7.756 ----- 0.608 -3.127 -2.506 -0.747 RESID 119 (S): -0.333 ----- 1.628 -0.793 -3.365 -0.129 RESID 120 (P): ----- ----- 1.415 0.211 -0.716 ----- RESID 121 (D): 1.131 ----- -3.059 -2.795 -0.856 0.488 RESID 122 (G): -1.360 ----- -0.896 -1.515 ----- -1.110 RESID 123 (Q): -0.282 ----- -2.158 -2.384 -2.658 0.256 RESID 124 (Y): -2.291 ----- -2.823 -4.551 -0.630 -1.738 RESID 125 (V): -9.098 ----- -0.643 -5.816 4.569 0.858 RESID 126 (P): ----- ----- 0.792 -1.709 3.489 ----- RESID 127 (R): -3.378 ----- 0.726 1.392 0.800 0.456 RESID 128 (I): 3.541 ----- -1.895 -0.468 1.388 0.573 RESID 129 (M): -3.743 ----- -0.267 -4.233 -1.106 0.475 RESID 130 (F): -0.121 ----- -0.244 -0.124 -2.051 0.134 RESID 131 (V): 3.079 ----- -0.859 -0.490 0.093 0.722 RESID 132 (D): -0.824 ----- -1.221 -2.682 4.107 -0.057 RESID 133 (P): ----- ----- -1.748 -0.766 -0.709 ----- RESID 134 (S): -1.792 ----- 0.786 1.234 0.986 -0.046 RESID 135 (L): -2.063 ----- 0.751 0.218 -4.555 1.141 RESID 136 (T): 4.040 ----- -0.663 1.267 0.028 -0.554 RESID 137 (V): 0.317 ----- 1.063 0.484 0.400 0.002 RESID 138 (R): 0.240 ----- 1.349 -4.887 -4.637 0.916 RESID 139 (A): 3.601 ----- 0.092 -1.383 -1.771 0.304 RESID 140 (D): -3.631 ----- -0.414 -0.745 -1.470 1.254 RESID 141 (I): 1.911 ----- -0.106 0.560 -2.505 0.085 RESID 142 (T): -6.518 ----- 2.072 -1.882 -0.016 -0.085 RESID 143 (G): 2.587 ----- -0.284 -0.655 ----- 0.730 RESID 144 (R): -5.746 ----- -0.670 -2.923 -0.650 -0.407 RESID 145 (Y): 4.718 ----- 1.077 0.722 -0.272 0.784 RESID 146 (S): 0.878 ----- 0.078 -0.171 -1.273 0.155 RESID 147 (N): -1.415 ----- -1.607 -1.126 -1.829 0.161 RESID 148 (R): 0.786 ----- -0.994 -3.514 -1.345 -1.462 RESID 149 (L): 4.945 ----- 0.615 1.487 0.691 2.089 RESID 150 (Y): -3.819 ----- -0.349 -3.258 -1.190 0.727 RESID 151 (A): -2.150 ----- 1.867 0.895 2.762 -0.390 RESID 152 (Y): -7.619 ----- -1.830 -1.338 5.754 -1.422 RESID 153 (E): -1.233 ----- -0.074 -0.771 -1.165 1.300 RESID 154 (P): ----- ----- 1.031 1.020 -1.024 ----- RESID 155 (A): -0.769 ----- 1.725 1.306 -1.344 -0.095 RESID 156 (D): -2.852 ----- -0.349 -1.197 0.529 0.275 RESID 157 (T): -1.486 ----- 0.141 0.321 -0.798 -0.897 RESID 158 (A): -1.811 ----- 1.044 -0.236 -1.466 1.158 RESID 159 (L): 1.258 ----- -0.287 -0.429 -0.080 -0.746 RESID 160 (L): -1.760 ----- -0.277 -0.459 -1.719 0.702 RESID 161 (L): 0.807 ----- 0.003 -0.238 0.810 -0.584 RESID 162 (D): -0.800 ----- 0.768 -0.222 -0.862 -0.510 RESID 163 (N): 3.811 ----- -0.025 -2.126 -2.420 0.271 RESID 164 (M): 2.735 ----- 0.315 -0.747 1.082 0.617 RESID 165 (K): -1.095 ----- 1.549 0.435 -1.210 -0.842 RESID 166 (K): 1.765 ----- 0.734 0.947 -0.395 -0.180 RESID 167 (A): -0.979 ----- -0.816 -0.714 -1.106 -0.267 RESID 168 (L): 1.138 ----- 1.447 0.099 0.398 -0.488 RESID 169 (K): 2.361 ----- -1.233 -0.245 -4.906 -0.131 RESID 170 (L): -3.384 ----- 1.296 -0.859 -2.791 -1.172 RESID 171 (L): 4.948 ----- 1.807 0.538 -2.254 0.430 RESID 172 (K): -0.093 ----- 1.039 -0.530 -3.076 0.874 RESID 173 (T): 3.233 ----- -1.140 -1.175 -0.176 -0.204 RESID 174 (E): 2.364 ----- -0.656 -1.329 -0.684 -0.405 DATA CS_STAT_INFO N RMS: 4.431 ppm Count: 127 Average Difference: 0.227 +/- 4.442 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 134 Average Difference: -0.219 +/- 1.319 ppm DATA CS_STAT_INFO CA RMS: 1.682 ppm Count: 134 Average Difference: 0.686 +/- 1.542 ppm DATA CS_STAT_INFO CB RMS: 1.831 ppm Count: 129 Average Difference: 0.583 +/- 1.743 ppm DATA CS_STAT_INFO HN RMS: 0.805 ppm Count: 127 Average Difference: -0.086 +/- 0.804 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 41 (P): C 177.082 177.082 176.433 0.649 RESID 41 (P): CA 62.552 62.552 63.841 -1.289 RESID 41 (P): CB 31.250 31.250 31.840 -0.590 RESID 42 (Q): N 120.179 120.179 117.830 2.349 RESID 42 (Q): C 177.981 177.981 175.330 2.651 RESID 42 (Q): CA 56.032 56.032 54.410 1.622 RESID 42 (Q): CB 30.915 30.915 30.041 0.874 RESID 42 (Q): H 8.364 8.364 7.710 0.654 RESID 43 (T): N 114.869 114.869 118.092 -3.223 RESID 43 (T): C 175.020 175.020 175.786 -0.766 RESID 43 (T): CA 59.007 59.007 62.790 -3.783 RESID 43 (T): CB 70.140 70.140 68.917 1.223 RESID 43 (T): H 8.350 8.350 8.651 -0.301 RESID 44 (L): N 118.668 118.668 129.233 -10.565 RESID 44 (L): C 178.673 178.673 178.110 0.563 RESID 44 (L): CA 56.229 56.229 57.387 -1.158 RESID 44 (L): CB 41.446 41.446 40.248 1.198 RESID 44 (L): H 7.370 7.370 8.739 -1.369 RESID 45 (S): N 112.616 112.616 111.947 0.669 RESID 45 (S): C 174.912 174.912 175.394 -0.482 RESID 45 (S): CA 58.310 58.310 58.343 -0.033 RESID 45 (S): CB 64.467 64.467 63.265 1.202 RESID 45 (S): H 8.783 8.783 7.875 0.908 RESID 46 (R): N 109.560 109.560 122.532 -12.972 RESID 46 (R): C 174.775 174.775 174.678 0.097 RESID 46 (R): CA 57.196 57.196 57.910 -0.714 RESID 46 (R): CB 26.615 26.615 29.157 -2.542 RESID 46 (R): H 7.608 7.608 8.316 -0.708 RESID 47 (G): N 102.730 102.730 105.504 -2.774 RESID 47 (G): C 175.372 175.372 174.926 0.446 RESID 47 (G): CA 44.588 44.588 44.320 0.268 RESID 47 (G): H 7.511 7.511 7.884 -0.373 RESID 48 (W): N 121.740 121.740 127.717 -5.977 RESID 48 (W): C 176.507 176.507 177.675 -1.168 RESID 48 (W): CA 59.620 59.620 58.841 0.779 RESID 48 (W): CB 28.558 28.558 28.917 -0.359 RESID 48 (W): H 7.825 7.825 8.155 -0.330 RESID 49 (G): N 101.240 101.240 105.549 -4.309 RESID 49 (G): C 176.293 176.293 173.933 2.360 RESID 49 (G): CA 48.517 48.517 43.968 4.549 RESID 49 (G): H 7.528 7.528 8.035 -0.507 RESID 50 (D): N 130.670 130.670 120.507 10.163 RESID 50 (D): C 177.113 177.113 177.501 -0.388 RESID 50 (D): CA 57.501 57.501 56.893 0.608 RESID 50 (D): CB 39.458 39.458 41.215 -1.757 RESID 50 (D): H 9.473 9.473 7.991 1.482 RESID 51 (Q): N 116.513 116.513 115.776 0.737 RESID 51 (Q): C 175.548 175.548 175.526 0.022 RESID 51 (Q): CA 55.057 55.057 55.529 -0.472 RESID 51 (Q): CB 26.916 26.916 29.942 -3.026 RESID 51 (Q): H 8.765 8.765 8.515 0.250 RESID 52 (L): N 120.429 120.429 117.449 2.980 RESID 52 (L): C 175.291 175.291 175.077 0.214 RESID 52 (L): CA 52.872 52.872 55.848 -2.976 RESID 52 (L): CB 41.335 41.335 42.252 -0.917 RESID 52 (L): H 7.292 7.292 7.735 -0.443 RESID 53 (I): N 118.709 118.709 114.382 4.327 RESID 53 (I): C 176.343 176.343 174.566 1.777 RESID 53 (I): CA 59.297 59.297 59.273 0.024 RESID 53 (I): CB 35.455 35.455 40.917 -5.462 RESID 53 (I): H 8.273 8.273 7.802 0.471 RESID 54 (W): N 130.785 130.785 124.847 5.938 RESID 54 (W): C 176.626 176.626 176.120 0.506 RESID 54 (W): CA 56.104 56.104 56.357 -0.253 RESID 54 (W): CB 30.536 30.536 29.023 1.513 RESID 54 (W): H 9.483 9.483 8.677 0.806 RESID 55 (T): N 117.137 117.137 120.472 -3.335 RESID 55 (T): C 173.318 173.318 173.705 -0.387 RESID 55 (T): CA 61.975 61.975 62.539 -0.564 RESID 55 (T): CB 69.738 69.738 69.719 0.019 RESID 55 (T): H 8.818 8.818 8.336 0.482 RESID 56 (Q): N 124.248 124.248 120.791 3.457 RESID 56 (Q): C 175.566 175.566 174.964 0.602 RESID 56 (Q): CA 59.182 59.182 55.447 3.735 RESID 56 (Q): CB 28.699 28.699 31.662 -2.963 RESID 56 (Q): H 9.286 9.286 8.366 0.920 RESID 57 (T): N 102.859 102.859 115.954 -13.095 RESID 57 (T): C 174.797 174.797 174.674 0.123 RESID 57 (T): CA 57.913 57.913 63.099 -5.186 RESID 57 (T): CB 72.144 72.144 69.076 3.068 RESID 57 (T): H 7.191 7.191 8.677 -1.486 RESID 58 (Y): N 123.004 123.004 126.367 -3.363 RESID 58 (Y): C 176.917 176.917 177.282 -0.365 RESID 58 (Y): CA 58.838 58.838 62.530 -3.692 RESID 58 (Y): CB 37.955 37.955 38.503 -0.548 RESID 58 (Y): H 9.563 9.563 8.977 0.586 RESID 59 (E): N 116.310 116.310 117.332 -1.022 RESID 59 (E): C 179.450 179.450 179.326 0.124 RESID 59 (E): CA 59.779 59.779 59.923 -0.144 RESID 59 (E): CB 26.475 26.475 28.537 -2.062 RESID 59 (E): H 9.964 9.964 8.912 1.052 RESID 60 (E): N 121.906 121.906 120.324 1.582 RESID 60 (E): C 177.636 177.636 178.424 -0.788 RESID 60 (E): CA 57.738 57.738 59.429 -1.691 RESID 60 (E): CB 28.894 28.894 28.932 -0.038 RESID 60 (E): H 7.176 7.176 8.723 -1.547 RESID 61 (A): N 122.967 122.967 121.039 1.928 RESID 61 (A): C 179.565 179.565 179.684 -0.119 RESID 61 (A): CA 54.974 54.974 55.202 -0.228 RESID 61 (A): CB 18.007 18.007 18.045 -0.038 RESID 61 (A): H 8.211 8.211 7.965 0.246 RESID 62 (L): N 117.697 117.697 119.196 -1.499 RESID 62 (L): C 178.879 178.879 179.275 -0.396 RESID 62 (L): CA 57.046 57.046 57.886 -0.840 RESID 62 (L): CB 40.927 40.927 41.726 -0.799 RESID 62 (L): H 8.423 8.423 7.502 0.921 RESID 63 (Y): N 118.808 118.808 119.514 -0.706 RESID 63 (Y): C 179.740 179.740 177.952 1.788 RESID 63 (Y): CA 61.096 61.096 62.751 -1.655 RESID 63 (Y): CB 37.014 37.014 38.035 -1.021 RESID 63 (Y): H 6.951 6.951 8.746 -1.795 RESID 64 (K): N 120.900 120.900 118.859 2.041 RESID 64 (K): C 179.820 179.820 179.210 0.610 RESID 64 (K): CA 58.815 58.815 59.025 -0.210 RESID 64 (K): CB 31.538 31.538 32.026 -0.488 RESID 64 (K): H 8.789 8.789 8.365 0.424 RESID 65 (S): N 118.160 118.160 113.757 4.403 RESID 65 (S): C 176.913 176.913 176.926 -0.013 RESID 65 (S): CA 61.094 61.094 61.558 -0.464 RESID 65 (S): CB 63.219 63.219 63.070 0.149 RESID 65 (S): H 8.547 8.547 7.831 0.716 RESID 66 (K): N 117.215 117.215 122.399 -5.184 RESID 66 (K): C 180.181 180.181 179.531 0.650 RESID 66 (K): CA 58.686 58.686 58.570 0.116 RESID 66 (K): CB 31.286 31.286 31.965 -0.679 RESID 66 (K): H 8.027 8.027 8.334 -0.307 RESID 67 (T): N 109.818 109.818 112.509 -2.691 RESID 67 (T): C 176.580 176.580 176.162 0.418 RESID 67 (T): CA 64.458 64.458 65.480 -1.022 RESID 67 (T): CB 68.750 68.750 68.778 -0.028 RESID 67 (T): H 7.855 7.855 8.223 -0.368 RESID 68 (S): N 115.227 115.227 115.589 -0.362 RESID 68 (S): C 174.922 174.922 173.962 0.960 RESID 68 (S): CA 58.781 58.781 57.190 1.591 RESID 68 (S): CB 64.416 64.416 63.798 0.618 RESID 68 (S): H 7.970 7.970 7.558 0.412 RESID 69 (N): N 121.291 121.291 119.403 1.888 RESID 69 (N): C 173.476 173.476 174.231 -0.755 RESID 69 (N): CA 53.879 53.879 54.650 -0.771 RESID 69 (N): CB 37.874 37.874 37.567 0.307 RESID 69 (N): H 8.047 8.047 8.119 -0.072 RESID 70 (K): N 117.181 117.181 118.079 -0.898 RESID 70 (K): C 173.628 173.628 174.111 -0.483 RESID 70 (K): CA 52.978 52.978 53.254 -0.276 RESID 70 (K): CB 32.954 32.954 34.599 -1.645 RESID 70 (K): H 7.593 7.593 7.541 0.052 RESID 71 (P): C 172.506 172.506 176.270 -3.764 RESID 71 (P): CA 61.842 61.842 63.434 -1.592 RESID 71 (P): CB 31.036 31.036 32.311 -1.275 RESID 72 (L): N 122.686 122.686 124.968 -2.282 RESID 72 (L): C 174.764 174.764 175.068 -0.304 RESID 72 (L): CA 52.206 52.206 53.708 -1.502 RESID 72 (L): CB 43.927 43.927 44.763 -0.836 RESID 72 (L): H 8.907 8.907 9.056 -0.149 RESID 73 (M): N 128.570 128.570 124.385 4.185 RESID 73 (M): C 172.821 172.821 174.958 -2.137 RESID 73 (M): CA 54.285 54.285 53.455 0.830 RESID 73 (M): CB 34.353 34.353 33.924 0.429 RESID 73 (M): H 8.953 8.953 8.828 0.125 RESID 74 (I): N 123.777 123.777 118.369 5.408 RESID 74 (I): C 175.426 175.426 174.444 0.982 RESID 74 (I): CA 59.032 59.032 60.079 -1.047 RESID 74 (I): CB 39.420 39.420 39.291 0.129 RESID 74 (I): H 8.723 8.723 9.001 -0.278 RESID 75 (I): N 126.599 126.599 127.210 -0.611 RESID 75 (I): C 175.404 175.404 175.358 0.046 RESID 75 (I): CA 59.953 59.953 60.812 -0.859 RESID 75 (I): CB 38.907 38.907 37.031 1.876 RESID 75 (I): H 8.579 8.579 8.869 -0.290 RESID 76 (H): N 128.289 128.289 129.156 -0.867 RESID 76 (H): C 174.829 174.829 173.761 1.068 RESID 76 (H): CA 55.881 55.881 55.920 -0.039 RESID 76 (H): CB 28.547 28.547 29.051 -0.504 RESID 76 (H): H 9.162 9.162 8.338 0.824 RESID 77 (H): N 120.585 120.585 121.259 -0.674 RESID 77 (H): C 171.293 171.293 172.822 -1.529 RESID 77 (H): CA 54.323 54.323 54.129 0.194 RESID 77 (H): CB 33.828 33.828 32.474 1.354 RESID 77 (H): H 8.874 8.874 7.330 1.544 RESID 78 (L): N 114.371 114.371 115.581 -1.210 RESID 78 (L): C 178.219 178.219 175.255 2.964 RESID 78 (L): CA 53.682 53.682 53.992 -0.310 RESID 78 (L): CB 45.615 45.615 45.068 0.547 RESID 78 (L): H 7.179 7.179 8.016 -0.837 RESID 79 (D): N 123.175 123.175 116.390 6.785 RESID 79 (D): C 178.234 178.234 176.428 1.806 RESID 79 (D): CA 57.048 57.048 54.216 2.832 RESID 79 (D): CB 40.117 40.117 41.985 -1.868 RESID 79 (D): H 8.724 8.724 8.453 0.271 RESID 80 (E): N 115.392 115.392 118.886 -3.494 RESID 80 (E): C 175.390 175.390 176.281 -0.891 RESID 80 (E): CA 56.149 56.149 57.873 -1.724 RESID 80 (E): CB 27.750 27.750 29.509 -1.759 RESID 80 (E): H 9.132 9.132 8.258 0.874 RESID 81 (C): N 125.617 125.617 118.225 7.392 RESID 81 (C): C 175.696 175.696 173.426 2.270 RESID 81 (C): CA 55.858 55.858 56.377 -0.519 RESID 81 (C): CB 29.724 29.724 29.362 0.362 RESID 81 (C): H 7.138 7.138 7.756 -0.618 RESID 82 (P): C 180.699 180.699 177.793 2.906 RESID 82 (P): CA 64.034 64.034 65.046 -1.012 RESID 83 (H): N 125.288 125.288 116.567 8.721 RESID 83 (H): C 179.864 179.864 178.206 1.658 RESID 83 (H): CA 58.718 58.718 60.041 -1.323 RESID 83 (H): CB 28.738 28.738 29.483 -0.745 RESID 83 (H): H 8.800 8.800 8.194 0.606 RESID 84 (S): N 129.791 129.791 114.413 15.378 RESID 84 (S): C 175.786 175.786 176.536 -0.750 RESID 84 (S): CA 63.396 63.396 61.346 2.050 RESID 84 (S): CB 64.599 64.599 62.724 1.875 RESID 84 (S): H 11.465 11.465 7.958 3.507 RESID 85 (Q): N 117.882 117.882 119.007 -1.125 RESID 85 (Q): C 178.630 178.630 178.440 0.190 RESID 85 (Q): CA 57.662 57.662 58.107 -0.445 RESID 85 (Q): CB 26.440 26.440 27.795 -1.355 RESID 85 (Q): H 8.163 8.163 8.107 0.056 RESID 86 (A): N 121.776 121.776 122.595 -0.819 RESID 86 (A): C 180.910 180.910 180.001 0.909 RESID 86 (A): CA 54.254 54.254 54.752 -0.498 RESID 86 (A): CB 17.555 17.555 18.139 -0.584 RESID 86 (A): H 7.795 7.795 8.314 -0.519 RESID 87 (L): N 118.785 118.785 121.923 -3.138 RESID 87 (L): C 176.496 176.496 178.214 -1.718 RESID 87 (L): CA 56.577 56.577 57.313 -0.736 RESID 87 (L): CB 40.946 40.946 41.625 -0.679 RESID 87 (L): H 7.916 7.916 7.824 0.092 RESID 88 (K): N 120.545 120.545 117.356 3.189 RESID 88 (K): C 177.116 177.116 178.511 -1.395 RESID 88 (K): CA 58.522 58.522 59.209 -0.687 RESID 88 (K): CB 30.562 30.562 32.189 -1.627 RESID 88 (K): H 7.909 7.909 8.285 -0.376 RESID 89 (K): N 114.600 114.600 118.942 -4.342 RESID 89 (K): C 179.007 179.007 179.097 -0.090 RESID 89 (K): CA 58.812 58.812 59.292 -0.480 RESID 89 (K): CB 31.635 31.635 32.440 -0.805 RESID 89 (K): H 6.932 6.932 7.741 -0.809 RESID 90 (V): N 110.508 110.508 118.465 -7.957 RESID 90 (V): C 178.423 178.423 177.432 0.991 RESID 90 (V): CA 63.912 63.912 64.888 -0.976 RESID 90 (V): CB 30.586 30.586 30.606 -0.020 RESID 90 (V): H 6.766 6.766 7.677 -0.911 RESID 91 (F): N 123.851 123.851 122.039 1.812 RESID 91 (F): C 177.911 177.911 175.785 2.126 RESID 91 (F): CA 61.331 61.331 61.786 -0.455 RESID 91 (F): CB 41.010 41.010 38.786 2.224 RESID 91 (F): H 8.693 8.693 8.520 0.173 RESID 92 (A): N 118.354 118.354 119.116 -0.762 RESID 92 (A): C 180.148 180.148 178.403 1.745 RESID 92 (A): CA 53.768 53.768 54.279 -0.511 RESID 92 (A): CB 17.661 17.661 18.422 -0.762 RESID 92 (A): H 8.706 8.706 7.797 0.909 RESID 93 (E): N 112.053 112.053 117.998 -5.945 RESID 93 (E): C 175.951 175.951 177.643 -1.692 RESID 93 (E): CA 55.445 55.445 57.104 -1.659 RESID 93 (E): CB 29.629 29.629 30.625 -0.996 RESID 93 (E): H 7.114 7.114 7.770 -0.656 RESID 94 (N): N 120.186 120.186 120.949 -0.763 RESID 94 (N): C 174.422 174.422 175.956 -1.534 RESID 94 (N): CA 53.611 53.611 54.033 -0.422 RESID 94 (N): CB 38.023 38.023 37.437 0.586 RESID 94 (N): H 7.249 7.249 8.506 -1.257 RESID 95 (K): N 127.094 127.094 121.257 5.837 RESID 95 (K): C 179.401 179.401 177.976 1.425 RESID 95 (K): CA 58.814 58.814 60.140 -1.326 RESID 95 (K): CB 31.138 31.138 32.130 -0.992 RESID 95 (K): H 8.649 8.649 8.519 0.130 RESID 96 (E): N 119.095 119.095 118.852 0.243 RESID 96 (E): C 179.955 179.955 179.059 0.896 RESID 96 (E): CA 59.426 59.426 59.360 0.066 RESID 96 (E): CB 28.366 28.366 29.127 -0.761 RESID 96 (E): H 7.960 7.960 8.221 -0.261 RESID 97 (I): N 122.469 122.469 119.661 2.808 RESID 97 (I): C 177.489 177.489 178.346 -0.857 RESID 97 (I): CA 65.266 65.266 65.359 -0.093 RESID 97 (I): CB 36.729 36.729 37.750 -1.021 RESID 97 (I): H 8.465 8.465 7.881 0.584 RESID 98 (Q): N 115.266 115.266 118.300 -3.034 RESID 98 (Q): C 178.476 178.476 178.083 0.393 RESID 98 (Q): CA 58.038 58.038 59.122 -1.084 RESID 98 (Q): CB 27.988 27.988 28.093 -0.104 RESID 98 (Q): H 8.023 8.023 7.521 0.502 RESID 99 (K): N 116.152 116.152 119.491 -3.339 RESID 99 (K): C 180.132 180.132 179.130 1.002 RESID 99 (K): CA 57.345 57.345 59.484 -2.139 RESID 99 (K): CB 31.020 31.020 32.355 -1.335 RESID 99 (K): H 7.548 7.548 8.002 -0.454 RESID 100 (L): N 122.371 122.371 117.732 4.639 RESID 100 (L): C 178.767 178.767 178.173 0.594 RESID 100 (L): CA 56.583 56.583 56.418 0.165 RESID 100 (L): CB 40.767 40.767 41.589 -0.822 RESID 100 (L): H 7.907 7.907 7.866 0.041 RESID 101 (A): N 119.317 119.317 120.612 -1.295 RESID 101 (A): C 177.824 177.824 179.461 -1.637 RESID 101 (A): CA 54.203 54.203 54.043 0.160 RESID 101 (A): CB 16.828 16.828 19.333 -2.505 RESID 101 (A): H 8.470 8.470 8.060 0.410 RESID 102 (E): N 112.370 112.370 116.831 -4.461 RESID 102 (E): C 178.662 178.662 177.361 1.301 RESID 102 (E): CA 57.826 57.826 58.803 -0.977 RESID 102 (E): CB 29.052 29.052 30.380 -1.328 RESID 102 (E): H 7.014 7.014 8.467 -1.453 RESID 103 (Q): N 116.027 116.027 117.326 -1.299 RESID 103 (Q): C 173.459 173.459 175.250 -1.791 RESID 103 (Q): CA 55.610 55.610 56.221 -0.611 RESID 103 (Q): CB 27.844 27.844 28.614 -0.770 RESID 103 (Q): H 8.162 8.162 7.863 0.299 RESID 104 (F): N 116.764 116.764 118.179 -1.415 RESID 104 (F): C 177.709 177.709 174.672 3.037 RESID 104 (F): CA 56.810 56.810 56.611 0.199 RESID 104 (F): CB 39.974 39.974 42.066 -2.092 RESID 104 (F): H 7.647 7.647 7.309 0.338 RESID 105 (V): N 120.752 120.752 118.470 2.282 RESID 105 (V): C 174.511 174.511 174.626 -0.115 RESID 105 (V): CA 62.808 62.808 61.775 1.033 RESID 105 (V): CB 30.646 30.646 32.747 -2.101 RESID 105 (V): H 8.932 8.932 8.407 0.525 RESID 106 (L): N 128.637 128.637 123.747 4.890 RESID 106 (L): C 175.393 175.393 175.505 -0.112 RESID 106 (L): CA 53.338 53.338 54.139 -0.801 RESID 106 (L): CB 43.767 43.767 44.967 -1.200 RESID 106 (L): H 8.450 8.450 8.307 0.143 RESID 107 (L): N 123.849 123.849 121.426 2.423 RESID 107 (L): C 174.424 174.424 174.758 -0.334 RESID 107 (L): CA 53.213 53.213 53.986 -0.773 RESID 107 (L): CB 46.228 46.228 46.057 0.171 RESID 107 (L): H 8.313 8.313 8.551 -0.238 RESID 108 (N): N 124.978 124.978 120.680 4.298 RESID 108 (N): C 172.081 172.081 173.905 -1.824 RESID 108 (N): CA 51.790 51.790 52.344 -0.554 RESID 108 (N): CB 41.416 41.416 40.273 1.143 RESID 108 (N): H 9.844 9.844 8.635 1.209 RESID 109 (L): N 121.862 121.862 124.928 -3.066 RESID 109 (L): C 175.859 175.859 175.706 0.153 RESID 109 (L): CA 52.919 52.919 54.492 -1.573 RESID 109 (L): CB 46.467 46.467 43.676 2.791 RESID 109 (L): H 8.511 8.511 7.964 0.547 RESID 110 (V): N 111.424 111.424 120.351 -8.927 RESID 110 (V): C 175.323 175.323 174.774 0.549 RESID 110 (V): CA 58.659 58.659 60.771 -2.112 RESID 110 (V): CB 30.253 30.253 31.070 -0.817 RESID 110 (V): H 8.681 8.681 8.353 0.328 RESID 111 (Y): N 124.309 124.309 121.909 2.400 RESID 111 (Y): C 174.858 174.858 174.116 0.742 RESID 111 (Y): CA 57.160 57.160 57.167 -0.007 RESID 111 (Y): CB 41.452 41.452 42.100 -0.648 RESID 111 (Y): H 7.200 7.200 7.364 -0.164 RESID 112 (E): N 125.982 125.982 125.586 0.396 RESID 112 (E): C 178.110 178.110 175.635 2.475 RESID 112 (E): CA 57.273 57.273 57.744 -0.471 RESID 112 (E): CB 28.812 28.812 29.473 -0.661 RESID 112 (E): H 7.321 7.321 7.931 -0.610 RESID 113 (T): N 117.894 117.894 116.871 1.023 RESID 113 (T): C 175.758 175.758 174.960 0.798 RESID 113 (T): CA 61.621 61.621 62.711 -1.090 RESID 113 (T): CB 70.448 70.448 69.662 0.786 RESID 113 (T): H 8.256 8.256 8.412 -0.156 RESID 114 (T): N 107.131 107.131 120.295 -13.164 RESID 114 (T): C 174.674 174.674 174.140 0.534 RESID 114 (T): CA 60.840 60.840 61.081 -0.241 RESID 114 (T): CB 68.228 68.228 68.434 -0.206 RESID 114 (T): H 8.435 8.435 7.996 0.439 RESID 115 (D): N 121.256 121.256 127.373 -6.117 RESID 115 (D): C 178.268 178.268 177.628 0.640 RESID 115 (D): CA 52.811 52.811 55.400 -2.589 RESID 115 (D): CB 40.720 40.720 42.143 -1.423 RESID 115 (D): H 7.846 7.846 7.854 -0.008 RESID 116 (K): N 128.564 128.564 124.259 4.305 RESID 116 (K): C 179.359 179.359 176.355 3.004 RESID 116 (K): CA 57.462 57.462 58.279 -0.817 RESID 116 (K): CB 30.250 30.250 31.823 -1.573 RESID 116 (K): H 8.800 8.800 8.741 0.059 RESID 117 (H): N 117.867 117.867 115.859 2.008 RESID 117 (H): C 176.206 176.206 175.837 0.369 RESID 117 (H): CA 57.529 57.529 57.423 0.106 RESID 117 (H): CB 27.280 27.280 30.309 -3.029 RESID 117 (H): H 8.702 8.702 7.884 0.818 RESID 118 (L): N 113.534 113.534 121.372 -7.838 RESID 118 (L): C 176.369 176.369 175.865 0.504 RESID 118 (L): CA 53.560 53.560 56.828 -3.268 RESID 118 (L): CB 40.759 40.759 43.203 -2.444 RESID 118 (L): H 7.306 7.306 8.109 -0.803 RESID 119 (S): N 111.737 111.737 111.201 0.536 RESID 119 (S): C 174.190 174.190 172.795 1.395 RESID 119 (S): CA 55.128 55.128 55.100 0.028 RESID 119 (S): CB 61.634 61.634 64.207 -2.573 RESID 119 (S): H 7.252 7.252 7.423 -0.171 RESID 120 (P): C 178.288 178.288 177.037 1.251 RESID 120 (P): CA 64.797 64.797 64.282 0.515 RESID 120 (P): CB 31.183 31.183 31.919 -0.737 RESID 121 (D): N 117.572 117.572 116.640 0.932 RESID 121 (D): C 175.037 175.037 178.310 -3.273 RESID 121 (D): CA 51.638 51.638 54.614 -2.975 RESID 121 (D): CB 39.655 39.655 40.479 -0.824 RESID 121 (D): H 8.883 8.883 8.403 0.480 RESID 122 (G): N 106.669 106.669 107.955 -1.286 RESID 122 (G): C 173.695 173.695 174.579 -0.884 RESID 122 (G): CA 43.375 43.375 44.944 -1.569 RESID 122 (G): H 6.948 6.948 8.187 -1.239 RESID 123 (Q): N 118.297 118.297 118.271 0.026 RESID 123 (Q): C 174.512 174.512 176.629 -2.117 RESID 123 (Q): CA 54.168 54.168 56.722 -2.554 RESID 123 (Q): CB 26.442 26.442 28.945 -2.503 RESID 123 (Q): H 8.203 8.203 7.918 0.285 RESID 124 (Y): N 117.012 117.012 119.320 -2.308 RESID 124 (Y): C 173.676 173.676 176.424 -2.748 RESID 124 (Y): CA 54.260 54.260 58.738 -4.478 RESID 124 (Y): CB 38.154 38.154 38.784 -0.630 RESID 124 (Y): H 5.919 5.919 7.646 -1.727 RESID 125 (V): N 109.046 109.046 118.071 -9.025 RESID 125 (V): C 173.584 173.584 174.266 -0.682 RESID 125 (V): CA 57.497 57.497 63.247 -5.750 RESID 125 (V): CB 34.383 34.383 28.971 5.412 RESID 125 (V): H 8.276 8.276 7.514 0.762 RESID 126 (P): C 176.439 176.439 175.746 0.693 RESID 126 (P): CA 61.711 61.711 63.251 -1.540 RESID 126 (P): CB 33.249 33.249 29.646 3.603 RESID 127 (R): N 121.468 121.468 124.756 -3.288 RESID 127 (R): C 175.561 175.561 174.817 0.744 RESID 127 (R): CA 55.356 55.356 54.085 1.271 RESID 127 (R): CB 31.219 31.219 30.569 0.650 RESID 127 (R): H 8.685 8.685 8.122 0.563 RESID 128 (I): N 127.776 127.776 124.573 3.203 RESID 128 (I): C 173.726 173.726 175.619 -1.893 RESID 128 (I): CA 60.669 60.669 60.954 -0.285 RESID 128 (I): CB 37.976 37.976 36.566 1.410 RESID 128 (I): H 9.060 9.060 8.548 0.512 RESID 129 (M): N 122.209 122.209 125.780 -3.571 RESID 129 (M): C 174.465 174.465 174.814 -0.349 RESID 129 (M): CA 50.838 50.838 55.185 -4.347 RESID 129 (M): CB 33.661 33.661 34.575 -0.914 RESID 129 (M): H 8.513 8.513 8.028 0.485 RESID 130 (F): N 117.585 117.585 117.765 -0.180 RESID 130 (F): C 175.112 175.112 175.331 -0.219 RESID 130 (F): CA 55.976 55.976 56.048 -0.072 RESID 130 (F): CB 41.078 41.078 43.152 -2.074 RESID 130 (F): H 8.538 8.538 8.380 0.158 RESID 131 (V): N 122.666 122.666 119.179 3.487 RESID 131 (V): C 174.612 174.612 175.423 -0.811 RESID 131 (V): CA 60.865 60.865 61.376 -0.511 RESID 131 (V): CB 34.108 34.108 34.331 -0.223 RESID 131 (V): H 9.863 9.863 9.074 0.789 RESID 132 (D): N 127.691 127.691 127.950 -0.259 RESID 132 (D): C 175.227 175.227 176.586 -1.359 RESID 132 (D): CA 52.633 52.633 54.694 -2.061 RESID 132 (D): CB 44.823 44.823 40.231 4.592 RESID 132 (D): H 8.397 8.397 8.427 -0.030 RESID 133 (P): C 176.032 176.032 177.548 -1.516 RESID 133 (P): CA 64.753 64.753 65.586 -0.833 RESID 133 (P): CB 31.155 31.155 31.821 -0.666 RESID 134 (S): N 110.967 110.967 112.275 -1.308 RESID 134 (S): C 175.632 175.632 174.810 0.822 RESID 134 (S): CA 59.832 59.832 58.983 0.849 RESID 134 (S): CB 63.762 63.762 63.198 0.564 RESID 134 (S): H 8.161 8.161 8.164 -0.003 RESID 135 (L): N 118.152 118.152 120.049 -1.897 RESID 135 (L): C 176.198 176.198 175.213 0.985 RESID 135 (L): CA 56.074 56.074 55.837 0.237 RESID 135 (L): CB 35.932 35.932 40.068 -4.136 RESID 135 (L): H 9.193 9.193 8.166 1.027 RESID 136 (T): N 115.651 115.651 110.533 5.118 RESID 136 (T): C 174.057 174.057 175.007 -0.950 RESID 136 (T): CA 61.580 61.580 60.155 1.425 RESID 136 (T): CB 69.849 69.849 69.933 -0.084 RESID 136 (T): H 6.989 6.989 7.496 -0.507 RESID 137 (V): N 128.649 128.649 128.152 0.497 RESID 137 (V): C 177.458 177.458 176.148 1.310 RESID 137 (V): CA 63.625 63.625 62.636 0.989 RESID 137 (V): CB 30.951 30.951 30.730 0.221 RESID 137 (V): H 8.994 8.994 9.093 -0.099 RESID 138 (R): N 128.197 128.197 127.201 0.996 RESID 138 (R): C 177.685 177.685 176.200 1.485 RESID 138 (R): CA 50.447 50.447 55.776 -5.329 RESID 138 (R): CB 24.188 24.188 28.789 -4.601 RESID 138 (R): H 9.367 9.367 8.651 0.716 RESID 139 (A): N 130.271 130.271 126.663 3.608 RESID 139 (A): C 177.749 177.749 177.609 0.140 RESID 139 (A): CA 53.022 53.022 54.392 -1.370 RESID 139 (A): CB 17.265 17.265 19.029 -1.764 RESID 139 (A): H 8.318 8.318 8.257 0.061 RESID 140 (D): N 113.430 113.430 116.457 -3.027 RESID 140 (D): C 175.448 175.448 176.179 -0.731 RESID 140 (D): CA 53.735 53.735 54.246 -0.511 RESID 140 (D): CB 38.561 38.561 40.014 -1.453 RESID 140 (D): H 9.629 9.629 8.214 1.415 RESID 141 (I): N 122.759 122.759 120.840 1.919 RESID 141 (I): C 175.076 175.076 175.156 -0.080 RESID 141 (I): CA 62.021 62.021 61.333 0.688 RESID 141 (I): CB 35.194 35.194 37.654 -2.460 RESID 141 (I): H 7.527 7.527 7.423 0.104 RESID 142 (T): N 117.199 117.199 123.658 -6.459 RESID 142 (T): C 176.229 176.229 174.212 2.017 RESID 142 (T): CA 58.802 58.802 60.720 -1.918 RESID 142 (T): CB 71.240 71.240 71.233 0.007 RESID 142 (T): H 7.794 7.794 7.863 -0.069 RESID 143 (G): N 109.586 109.586 106.955 2.631 RESID 143 (G): C 174.709 174.709 174.995 -0.286 RESID 143 (G): CA 43.792 43.792 44.602 -0.810 RESID 143 (G): H 8.879 8.879 8.163 0.716 RESID 144 (R): N 116.047 116.047 120.797 -4.750 RESID 144 (R): C 176.906 176.906 177.923 -1.017 RESID 144 (R): CA 55.626 55.626 57.999 -2.373 RESID 144 (R): CB 29.907 29.907 30.558 -0.651 RESID 144 (R): H 8.132 8.132 8.572 -0.440 RESID 145 (Y): N 122.752 122.752 120.478 2.274 RESID 145 (Y): C 177.027 177.027 176.198 0.829 RESID 145 (Y): CA 56.834 56.834 56.175 0.659 RESID 145 (Y): CB 36.495 36.495 36.800 -0.305 RESID 145 (Y): H 8.827 8.827 8.366 0.461 RESID 146 (S): N 119.780 119.780 117.926 1.854 RESID 146 (S): C 175.287 175.287 174.991 0.296 RESID 146 (S): CA 60.280 60.280 60.834 -0.554 RESID 146 (S): CB 62.075 62.075 63.249 -1.175 RESID 146 (S): H 8.598 8.598 8.025 0.573 RESID 147 (N): N 115.945 115.945 116.895 -0.950 RESID 147 (N): C 173.978 173.978 175.550 -1.572 RESID 147 (N): CA 52.888 52.888 54.703 -1.815 RESID 147 (N): CB 36.874 36.874 38.431 -1.557 RESID 147 (N): H 8.356 8.356 8.477 -0.121 RESID 148 (R): N 121.457 121.457 120.024 1.433 RESID 148 (R): C 176.648 176.648 177.637 -0.989 RESID 148 (R): CA 54.805 54.805 58.011 -3.206 RESID 148 (R): CB 29.903 29.903 31.338 -1.435 RESID 148 (R): H 6.738 6.738 8.133 -1.395 RESID 149 (L): N 125.677 125.677 120.637 5.040 RESID 149 (L): C 176.112 176.112 175.245 0.867 RESID 149 (L): CA 57.150 57.150 55.228 1.921 RESID 149 (L): CB 42.097 42.097 41.429 0.668 RESID 149 (L): H 9.922 9.922 7.583 2.339 RESID 150 (Y): N 115.012 115.012 118.747 -3.735 RESID 150 (Y): C 174.825 174.825 174.761 0.064 RESID 150 (Y): CA 55.560 55.560 58.435 -2.875 RESID 150 (Y): CB 37.965 37.965 38.843 -0.878 RESID 150 (Y): H 8.258 8.258 7.714 0.544 RESID 151 (A): N 121.080 121.080 123.397 -2.317 RESID 151 (A): C 177.864 177.864 176.043 1.821 RESID 151 (A): CA 51.129 51.129 50.225 0.904 RESID 151 (A): CB 20.351 20.351 17.617 2.734 RESID 151 (A): H 7.482 7.482 7.628 -0.146 RESID 152 (Y): N 115.067 115.067 122.777 -7.710 RESID 152 (Y): C 174.050 174.050 175.715 -1.665 RESID 152 (Y): CA 57.671 57.671 58.792 -1.121 RESID 152 (Y): CB 41.937 41.937 36.179 5.758 RESID 152 (Y): H 6.857 6.857 8.342 -1.485 RESID 153 (E): N 122.450 122.450 123.349 -0.899 RESID 153 (E): C 176.201 176.201 176.346 -0.145 RESID 153 (E): CA 53.729 53.729 54.850 -1.121 RESID 153 (E): CB 28.636 28.636 29.680 -1.044 RESID 153 (E): H 9.536 9.536 8.341 1.194 RESID 154 (P): C 176.899 176.899 176.157 0.742 RESID 154 (P): CA 65.756 65.756 64.967 0.789 RESID 154 (P): CB 30.755 30.755 31.747 -0.992 RESID 155 (A): N 114.498 114.498 116.595 -2.097 RESID 155 (A): C 178.871 178.871 178.173 0.698 RESID 155 (A): CA 52.672 52.672 51.389 1.283 RESID 155 (A): CB 17.901 17.901 19.325 -1.423 RESID 155 (A): H 7.732 7.732 7.863 -0.131 RESID 156 (D): N 117.305 117.305 120.748 -3.443 RESID 156 (D): C 177.113 177.113 177.534 -0.421 RESID 156 (D): CA 54.375 54.375 57.086 -2.711 RESID 156 (D): CB 41.607 41.607 40.826 0.781 RESID 156 (D): H 8.502 8.502 8.304 0.198 RESID 157 (T): N 111.209 111.209 112.084 -0.875 RESID 157 (T): C 176.398 176.398 176.134 0.264 RESID 157 (T): CA 66.146 66.146 65.633 0.513 RESID 157 (T): CB 67.291 67.291 68.233 -0.942 RESID 157 (T): H 7.417 7.417 8.023 -0.606 RESID 158 (A): N 123.521 123.521 124.746 -1.225 RESID 158 (A): C 180.369 180.369 179.318 1.051 RESID 158 (A): CA 55.003 55.003 55.233 -0.230 RESID 158 (A): CB 16.650 16.650 18.207 -1.557 RESID 158 (A): H 8.625 8.625 7.681 0.944 RESID 159 (L): N 121.062 121.062 118.843 2.219 RESID 159 (L): C 178.678 178.678 178.849 -0.171 RESID 159 (L): CA 56.880 56.880 57.620 -0.740 RESID 159 (L): CB 40.857 40.857 40.817 0.040 RESID 159 (L): H 7.431 7.431 8.462 -1.031 RESID 160 (L): N 119.561 119.561 120.813 -1.252 RESID 160 (L): C 178.508 178.508 179.038 -0.530 RESID 160 (L): CA 57.947 57.947 58.092 -0.145 RESID 160 (L): CB 39.786 39.786 41.584 -1.798 RESID 160 (L): H 8.436 8.436 7.634 0.802 RESID 161 (L): N 119.747 119.747 118.961 0.786 RESID 161 (L): C 179.246 179.246 179.257 -0.011 RESID 161 (L): CA 57.917 57.917 58.227 -0.310 RESID 161 (L): CB 41.010 41.010 40.187 0.823 RESID 161 (L): H 8.101 8.101 8.815 -0.714 RESID 162 (D): N 118.731 118.731 119.531 -0.800 RESID 162 (D): C 179.621 179.621 178.895 0.726 RESID 162 (D): CA 57.219 57.219 57.475 -0.256 RESID 162 (D): CB 39.870 39.870 40.795 -0.925 RESID 162 (D): H 7.865 7.865 8.546 -0.681 RESID 163 (N): N 121.966 121.966 118.261 3.705 RESID 163 (N): C 177.513 177.513 177.512 0.001 RESID 163 (N): CA 54.064 54.064 56.133 -2.069 RESID 163 (N): CB 36.187 36.187 38.602 -2.415 RESID 163 (N): H 8.714 8.714 8.468 0.246 RESID 164 (M): N 122.224 122.224 119.508 2.716 RESID 164 (M): C 178.663 178.663 178.342 0.321 RESID 164 (M): CA 59.059 59.059 59.858 -0.799 RESID 164 (M): CB 33.742 33.742 32.663 1.079 RESID 164 (M): H 8.694 8.694 8.151 0.543 RESID 165 (K): N 116.977 116.977 118.144 -1.167 RESID 165 (K): C 180.385 180.385 178.828 1.557 RESID 165 (K): CA 60.025 60.025 59.618 0.407 RESID 165 (K): CB 30.867 30.867 32.081 -1.214 RESID 165 (K): H 7.753 7.753 8.595 -0.842 RESID 166 (K): N 120.316 120.316 118.574 1.742 RESID 166 (K): C 179.593 179.593 178.855 0.738 RESID 166 (K): CA 59.679 59.679 58.726 0.953 RESID 166 (K): CB 31.918 31.918 32.293 -0.375 RESID 166 (K): H 7.918 7.918 8.077 -0.159 RESID 167 (A): N 122.128 122.128 123.270 -1.142 RESID 167 (A): C 177.994 177.994 178.817 -0.823 RESID 167 (A): CA 53.695 53.695 54.453 -0.758 RESID 167 (A): CB 17.347 17.347 18.415 -1.068 RESID 167 (A): H 7.795 7.795 8.044 -0.249 RESID 168 (L): N 113.535 113.535 112.511 1.024 RESID 168 (L): C 177.695 177.695 176.263 1.432 RESID 168 (L): CA 55.413 55.413 55.466 -0.053 RESID 168 (L): CB 41.048 41.048 40.557 0.491 RESID 168 (L): H 7.004 7.004 7.498 -0.494 RESID 169 (K): N 122.848 122.848 120.355 2.493 RESID 169 (K): C 174.639 174.639 175.825 -1.186 RESID 169 (K): CA 54.990 54.990 55.223 -0.233 RESID 169 (K): CB 28.705 28.705 33.681 -4.976 RESID 169 (K): H 7.184 7.184 7.269 -0.085 RESID 170 (L): N 120.223 120.223 123.541 -3.318 RESID 170 (L): C 178.839 178.839 177.558 1.281 RESID 170 (L): CA 54.406 54.406 55.219 -0.813 RESID 170 (L): CB 39.889 39.889 42.700 -2.811 RESID 170 (L): H 7.300 7.300 8.464 -1.164 RESID 171 (L): N 119.810 119.810 115.208 4.602 RESID 171 (L): C 178.609 178.609 176.891 1.718 RESID 171 (L): CA 55.289 55.289 54.752 0.537 RESID 171 (L): CB 40.676 40.676 42.904 -2.228 RESID 171 (L): H 8.608 8.608 8.194 0.414 RESID 172 (K): N 120.729 120.729 120.506 0.223 RESID 172 (K): C 176.728 176.728 175.575 1.153 RESID 172 (K): CA 55.451 55.451 56.049 -0.598 RESID 172 (K): CB 31.752 31.752 34.616 -2.864 RESID 172 (K): H 8.450 8.450 7.567 0.883 RESID 173 (T): N 116.281 116.281 112.072 4.209 RESID 173 (T): C 174.592 174.592 175.631 -1.039 RESID 173 (T): CA 61.468 61.468 62.259 -0.791 RESID 173 (T): CB 69.237 69.237 69.081 0.156 RESID 173 (T): H 8.086 8.086 8.177 -0.091 RESID 174 (E): N 123.493 123.493 120.613 2.880 RESID 174 (E): C 175.505 175.505 176.181 -0.676 RESID 174 (E): CA 55.752 55.752 57.051 -1.299 RESID 174 (E): CB 29.506 29.506 30.155 -0.649 RESID 174 (E): H 8.277 8.277 8.756 -0.479 N HA C CA CB H RESID 42 (Q): 2.349 ----- 2.651 1.622 0.874 0.654 RESID 43 (T): -3.223 ----- -0.766 -3.783 1.223 -0.301 RESID 44 (L): -10.565 ----- 0.563 -1.158 1.198 -1.369 RESID 45 (S): 0.669 ----- -0.482 -0.033 1.202 0.908 RESID 46 (R): -12.972 ----- 0.097 -0.714 -2.542 -0.708 RESID 47 (G): -2.774 ----- 0.446 0.268 ----- -0.373 RESID 48 (W): -5.977 ----- -1.168 0.779 -0.359 -0.330 RESID 49 (G): -4.309 ----- 2.360 4.549 ----- -0.507 RESID 50 (D): 10.163 ----- -0.388 0.608 -1.757 1.482 RESID 51 (Q): 0.737 ----- 0.022 -0.472 -3.026 0.250 RESID 52 (L): 2.980 ----- 0.214 -2.976 -0.917 -0.443 RESID 53 (I): 4.327 ----- 1.777 0.024 -5.462 0.471 RESID 54 (W): 5.938 ----- 0.506 -0.253 1.513 0.806 RESID 55 (T): -3.335 ----- -0.387 -0.564 0.019 0.482 RESID 56 (Q): 3.457 ----- 0.602 3.735 -2.963 0.920 RESID 57 (T): -13.095 ----- 0.123 -5.186 3.068 -1.486 RESID 58 (Y): -3.363 ----- -0.365 -3.692 -0.548 0.586 RESID 59 (E): -1.022 ----- 0.124 -0.144 -2.062 1.052 RESID 60 (E): 1.582 ----- -0.788 -1.691 -0.038 -1.547 RESID 61 (A): 1.928 ----- -0.119 -0.228 -0.038 0.246 RESID 62 (L): -1.499 ----- -0.396 -0.840 -0.799 0.921 RESID 63 (Y): -0.706 ----- 1.788 -1.655 -1.021 -1.795 RESID 64 (K): 2.041 ----- 0.610 -0.210 -0.488 0.424 RESID 65 (S): 4.403 ----- -0.013 -0.464 0.149 0.716 RESID 66 (K): -5.184 ----- 0.650 0.116 -0.679 -0.307 RESID 67 (T): -2.691 ----- 0.418 -1.022 -0.028 -0.368 RESID 68 (S): -0.362 ----- 0.960 1.591 0.618 0.412 RESID 69 (N): 1.888 ----- -0.755 -0.771 0.307 -0.072 RESID 70 (K): -0.898 ----- -0.483 -0.276 -1.645 0.052 RESID 71 (P): ----- ----- -3.764 -1.592 -1.275 ----- RESID 72 (L): -2.282 ----- -0.304 -1.502 -0.836 -0.149 RESID 73 (M): 4.185 ----- -2.137 0.830 0.429 0.125 RESID 74 (I): 5.408 ----- 0.982 -1.047 0.129 -0.278 RESID 75 (I): -0.611 ----- 0.046 -0.859 1.876 -0.290 RESID 76 (H): -0.867 ----- 1.068 -0.039 -0.504 0.824 RESID 77 (H): -0.674 ----- -1.529 0.194 1.354 1.544 RESID 78 (L): -1.210 ----- 2.964 -0.310 0.547 -0.837 RESID 79 (D): 6.785 ----- 1.806 2.832 -1.868 0.271 RESID 80 (E): -3.494 ----- -0.891 -1.724 -1.759 0.874 RESID 81 (C): 7.392 ----- 2.270 -0.519 0.362 -0.618 RESID 82 (P): ----- ----- 2.906 -1.012 ----- ----- RESID 83 (H): 8.721 ----- 1.658 -1.323 -0.745 0.606 RESID 84 (S): 15.378 ----- -0.750 2.050 1.875 3.507 RESID 85 (Q): -1.125 ----- 0.190 -0.445 -1.355 0.056 RESID 86 (A): -0.819 ----- 0.909 -0.498 -0.584 -0.519 RESID 87 (L): -3.138 ----- -1.718 -0.736 -0.679 0.092 RESID 88 (K): 3.189 ----- -1.395 -0.687 -1.627 -0.376 RESID 89 (K): -4.342 ----- -0.090 -0.480 -0.805 -0.809 RESID 90 (V): -7.957 ----- 0.991 -0.976 -0.020 -0.911 RESID 91 (F): 1.812 ----- 2.126 -0.455 2.224 0.173 RESID 92 (A): -0.762 ----- 1.745 -0.511 -0.762 0.909 RESID 93 (E): -5.945 ----- -1.692 -1.659 -0.996 -0.656 RESID 94 (N): -0.763 ----- -1.534 -0.422 0.586 -1.257 RESID 95 (K): 5.837 ----- 1.425 -1.326 -0.992 0.130 RESID 96 (E): 0.243 ----- 0.896 0.066 -0.761 -0.261 RESID 97 (I): 2.808 ----- -0.857 -0.093 -1.021 0.584 RESID 98 (Q): -3.034 ----- 0.393 -1.084 -0.104 0.502 RESID 99 (K): -3.339 ----- 1.002 -2.139 -1.335 -0.454 RESID 100 (L): 4.639 ----- 0.594 0.165 -0.822 0.041 RESID 101 (A): -1.295 ----- -1.637 0.160 -2.505 0.410 RESID 102 (E): -4.461 ----- 1.301 -0.977 -1.328 -1.453 RESID 103 (Q): -1.299 ----- -1.791 -0.611 -0.770 0.299 RESID 104 (F): -1.415 ----- 3.037 0.199 -2.092 0.338 RESID 105 (V): 2.282 ----- -0.115 1.033 -2.101 0.525 RESID 106 (L): 4.890 ----- -0.112 -0.801 -1.200 0.143 RESID 107 (L): 2.423 ----- -0.334 -0.773 0.171 -0.238 RESID 108 (N): 4.298 ----- -1.824 -0.554 1.143 1.209 RESID 109 (L): -3.066 ----- 0.153 -1.573 2.791 0.547 RESID 110 (V): -8.927 ----- 0.549 -2.112 -0.817 0.328 RESID 111 (Y): 2.400 ----- 0.742 -0.007 -0.648 -0.164 RESID 112 (E): 0.396 ----- 2.475 -0.471 -0.661 -0.610 RESID 113 (T): 1.023 ----- 0.798 -1.090 0.786 -0.156 RESID 114 (T): -13.164 ----- 0.534 -0.241 -0.206 0.439 RESID 115 (D): -6.117 ----- 0.640 -2.589 -1.423 -0.008 RESID 116 (K): 4.305 ----- 3.004 -0.817 -1.573 0.059 RESID 117 (H): 2.008 ----- 0.369 0.106 -3.029 0.818 RESID 118 (L): -7.838 ----- 0.504 -3.268 -2.444 -0.803 RESID 119 (S): 0.536 ----- 1.395 0.028 -2.573 -0.171 RESID 120 (P): ----- ----- 1.251 0.515 -0.737 ----- RESID 121 (D): 0.932 ----- -3.273 -2.975 -0.824 0.480 RESID 122 (G): -1.286 ----- -0.884 -1.569 ----- -1.239 RESID 123 (Q): 0.026 ----- -2.117 -2.554 -2.503 0.285 RESID 124 (Y): -2.308 ----- -2.748 -4.478 -0.630 -1.727 RESID 125 (V): -9.025 ----- -0.682 -5.750 5.412 0.762 RESID 126 (P): ----- ----- 0.693 -1.540 3.603 ----- RESID 127 (R): -3.288 ----- 0.744 1.271 0.650 0.563 RESID 128 (I): 3.203 ----- -1.893 -0.285 1.410 0.512 RESID 129 (M): -3.571 ----- -0.349 -4.347 -0.914 0.485 RESID 130 (F): -0.180 ----- -0.219 -0.072 -2.074 0.158 RESID 131 (V): 3.487 ----- -0.811 -0.511 -0.223 0.789 RESID 132 (D): -0.259 ----- -1.359 -2.061 4.592 -0.030 RESID 133 (P): ----- ----- -1.516 -0.833 -0.666 ----- RESID 134 (S): -1.308 ----- 0.822 0.849 0.564 -0.003 RESID 135 (L): -1.897 ----- 0.985 0.237 -4.136 1.027 RESID 136 (T): 5.118 ----- -0.950 1.425 -0.084 -0.507 RESID 137 (V): 0.497 ----- 1.310 0.989 0.221 -0.099 RESID 138 (R): 0.996 ----- 1.485 -5.329 -4.601 0.716 RESID 139 (A): 3.608 ----- 0.140 -1.370 -1.764 0.061 RESID 140 (D): -3.027 ----- -0.731 -0.511 -1.453 1.415 RESID 141 (I): 1.919 ----- -0.080 0.688 -2.460 0.104 RESID 142 (T): -6.459 ----- 2.017 -1.918 0.007 -0.069 RESID 143 (G): 2.631 ----- -0.286 -0.810 ----- 0.716 RESID 144 (R): -4.750 ----- -1.017 -2.373 -0.651 -0.440 RESID 145 (Y): 2.274 ----- 0.829 0.659 -0.305 0.461 RESID 146 (S): 1.854 ----- 0.296 -0.554 -1.175 0.573 RESID 147 (N): -0.950 ----- -1.572 -1.815 -1.557 -0.121 RESID 148 (R): 1.433 ----- -0.989 -3.206 -1.435 -1.395 RESID 149 (L): 5.040 ----- 0.867 1.921 0.668 2.339 RESID 150 (Y): -3.735 ----- 0.064 -2.875 -0.878 0.544 RESID 151 (A): -2.317 ----- 1.821 0.904 2.734 -0.146 RESID 152 (Y): -7.710 ----- -1.665 -1.121 5.758 -1.485 RESID 153 (E): -0.899 ----- -0.145 -1.121 -1.044 1.194 RESID 154 (P): ----- ----- 0.742 0.789 -0.992 ----- RESID 155 (A): -2.097 ----- 0.698 1.283 -1.423 -0.131 RESID 156 (D): -3.443 ----- -0.421 -2.711 0.781 0.198 RESID 157 (T): -0.875 ----- 0.264 0.513 -0.942 -0.606 RESID 158 (A): -1.225 ----- 1.051 -0.230 -1.557 0.944 RESID 159 (L): 2.219 ----- -0.171 -0.740 0.040 -1.031 RESID 160 (L): -1.252 ----- -0.530 -0.145 -1.798 0.802 RESID 161 (L): 0.786 ----- -0.011 -0.310 0.823 -0.714 RESID 162 (D): -0.800 ----- 0.726 -0.256 -0.925 -0.681 RESID 163 (N): 3.705 ----- 0.001 -2.069 -2.415 0.246 RESID 164 (M): 2.716 ----- 0.321 -0.799 1.079 0.543 RESID 165 (K): -1.167 ----- 1.557 0.407 -1.214 -0.842 RESID 166 (K): 1.742 ----- 0.738 0.953 -0.375 -0.159 RESID 167 (A): -1.142 ----- -0.823 -0.758 -1.068 -0.249 RESID 168 (L): 1.024 ----- 1.432 -0.053 0.491 -0.494 RESID 169 (K): 2.493 ----- -1.186 -0.233 -4.976 -0.085 RESID 170 (L): -3.318 ----- 1.281 -0.813 -2.811 -1.164 RESID 171 (L): 4.602 ----- 1.718 0.537 -2.228 0.414 RESID 172 (K): 0.223 ----- 1.153 -0.598 -2.864 0.883 RESID 173 (T): 4.209 ----- -1.039 -0.791 0.156 -0.091 RESID 174 (E): 2.880 ----- -0.676 -1.299 -0.649 -0.479 DATA CS_STAT_INFO N RMS: 4.420 ppm Count: 127 Average Difference: 0.277 +/- 4.429 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.283 ppm Count: 134 Average Difference: -0.167 +/- 1.277 ppm DATA CS_STAT_INFO CA RMS: 1.687 ppm Count: 134 Average Difference: 0.684 +/- 1.548 ppm DATA CS_STAT_INFO CB RMS: 1.816 ppm Count: 129 Average Difference: 0.543 +/- 1.740 ppm DATA CS_STAT_INFO HN RMS: 0.800 ppm Count: 127 Average Difference: -0.066 +/- 0.801 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 41 (P): C 177.082 177.082 175.540 1.542 RESID 41 (P): CA 62.552 62.552 63.703 -1.151 RESID 41 (P): CB 31.250 31.250 31.345 -0.095 RESID 42 (Q): N 120.179 120.179 118.851 1.328 RESID 42 (Q): C 177.981 177.981 174.948 3.033 RESID 42 (Q): CA 56.032 56.032 54.384 1.648 RESID 42 (Q): CB 30.915 30.915 30.423 0.492 RESID 42 (Q): H 8.364 8.364 7.818 0.546 RESID 43 (T): N 114.869 114.869 117.756 -2.887 RESID 43 (T): C 175.020 175.020 176.127 -1.107 RESID 43 (T): CA 59.007 59.007 63.112 -4.105 RESID 43 (T): CB 70.140 70.140 69.316 0.824 RESID 43 (T): H 8.350 8.350 8.586 -0.236 RESID 44 (L): N 118.668 118.668 128.058 -9.390 RESID 44 (L): C 178.673 178.673 177.831 0.842 RESID 44 (L): CA 56.229 56.229 57.509 -1.280 RESID 44 (L): CB 41.446 41.446 40.708 0.738 RESID 44 (L): H 7.370 7.370 8.567 -1.197 RESID 45 (S): N 112.616 112.616 111.733 0.883 RESID 45 (S): C 174.912 174.912 175.781 -0.869 RESID 45 (S): CA 58.310 58.310 59.519 -1.208 RESID 45 (S): CB 64.467 64.467 62.952 1.515 RESID 45 (S): H 8.783 8.783 8.088 0.695 RESID 46 (R): N 109.560 109.560 116.232 -6.672 RESID 46 (R): C 174.775 174.775 175.603 -0.828 RESID 46 (R): CA 57.196 57.196 58.249 -1.053 RESID 46 (R): CB 26.615 26.615 29.148 -2.533 RESID 46 (R): H 7.608 7.608 8.395 -0.787 RESID 47 (G): N 102.730 102.730 104.092 -1.362 RESID 47 (G): C 175.372 175.372 173.191 2.181 RESID 47 (G): CA 44.588 44.588 44.537 0.051 RESID 47 (G): H 7.511 7.511 7.670 -0.159 RESID 48 (W): N 121.740 121.740 122.378 -0.638 RESID 48 (W): C 176.507 176.507 177.005 -0.498 RESID 48 (W): CA 59.620 59.620 58.302 1.318 RESID 48 (W): CB 28.558 28.558 30.661 -2.103 RESID 48 (W): H 7.825 7.825 8.426 -0.601 RESID 49 (G): N 101.240 101.240 106.956 -5.716 RESID 49 (G): C 176.293 176.293 173.641 2.652 RESID 49 (G): CA 48.517 48.517 44.628 3.889 RESID 49 (G): H 7.528 7.528 7.961 -0.433 RESID 50 (D): N 130.670 130.670 116.926 13.744 RESID 50 (D): C 177.113 177.113 176.257 0.856 RESID 50 (D): CA 57.501 57.501 55.865 1.636 RESID 50 (D): CB 39.458 39.458 40.664 -1.206 RESID 50 (D): H 9.473 9.473 8.586 0.887 RESID 51 (Q): N 116.513 116.513 117.410 -0.897 RESID 51 (Q): C 175.548 175.548 175.330 0.218 RESID 51 (Q): CA 55.057 55.057 55.999 -0.942 RESID 51 (Q): CB 26.916 26.916 29.962 -3.046 RESID 51 (Q): H 8.765 8.765 7.908 0.857 RESID 52 (L): N 120.429 120.429 117.775 2.654 RESID 52 (L): C 175.291 175.291 175.187 0.104 RESID 52 (L): CA 52.872 52.872 55.792 -2.920 RESID 52 (L): CB 41.335 41.335 42.255 -0.920 RESID 52 (L): H 7.292 7.292 7.893 -0.601 RESID 53 (I): N 118.709 118.709 115.356 3.353 RESID 53 (I): C 176.343 176.343 174.761 1.582 RESID 53 (I): CA 59.297 59.297 59.049 0.248 RESID 53 (I): CB 35.455 35.455 40.607 -5.152 RESID 53 (I): H 8.273 8.273 7.659 0.614 RESID 54 (W): N 130.785 130.785 125.738 5.047 RESID 54 (W): C 176.626 176.626 176.189 0.437 RESID 54 (W): CA 56.104 56.104 56.639 -0.535 RESID 54 (W): CB 30.536 30.536 28.827 1.709 RESID 54 (W): H 9.483 9.483 8.582 0.901 RESID 55 (T): N 117.137 117.137 116.418 0.719 RESID 55 (T): C 173.318 173.318 173.906 -0.588 RESID 55 (T): CA 61.975 61.975 62.142 -0.167 RESID 55 (T): CB 69.738 69.738 69.915 -0.177 RESID 55 (T): H 8.818 8.818 8.097 0.721 RESID 56 (Q): N 124.248 124.248 121.784 2.464 RESID 56 (Q): C 175.566 175.566 175.052 0.514 RESID 56 (Q): CA 59.182 59.182 55.084 4.098 RESID 56 (Q): CB 28.699 28.699 32.077 -3.378 RESID 56 (Q): H 9.286 9.286 8.352 0.934 RESID 57 (T): N 102.859 102.859 118.602 -15.743 RESID 57 (T): C 174.797 174.797 174.694 0.103 RESID 57 (T): CA 57.913 57.913 62.585 -4.672 RESID 57 (T): CB 72.144 72.144 69.275 2.869 RESID 57 (T): H 7.191 7.191 8.605 -1.415 RESID 58 (Y): N 123.004 123.004 125.407 -2.403 RESID 58 (Y): C 176.917 176.917 177.283 -0.366 RESID 58 (Y): CA 58.838 58.838 62.199 -3.361 RESID 58 (Y): CB 37.955 37.955 38.482 -0.527 RESID 58 (Y): H 9.563 9.563 8.857 0.706 RESID 59 (E): N 116.310 116.310 117.466 -1.156 RESID 59 (E): C 179.450 179.450 179.348 0.102 RESID 59 (E): CA 59.779 59.779 59.851 -0.072 RESID 59 (E): CB 26.475 26.475 28.584 -2.108 RESID 59 (E): H 9.964 9.964 8.885 1.079 RESID 60 (E): N 121.906 121.906 120.397 1.509 RESID 60 (E): C 177.636 177.636 178.397 -0.761 RESID 60 (E): CA 57.738 57.738 59.368 -1.630 RESID 60 (E): CB 28.894 28.894 28.937 -0.043 RESID 60 (E): H 7.176 7.176 8.723 -1.547 RESID 61 (A): N 122.967 122.967 120.970 1.997 RESID 61 (A): C 179.565 179.565 179.712 -0.147 RESID 61 (A): CA 54.974 54.974 55.197 -0.223 RESID 61 (A): CB 18.007 18.007 18.182 -0.175 RESID 61 (A): H 8.211 8.211 8.101 0.110 RESID 62 (L): N 117.697 117.697 118.677 -0.980 RESID 62 (L): C 178.879 178.879 179.210 -0.331 RESID 62 (L): CA 57.046 57.046 57.565 -0.519 RESID 62 (L): CB 40.927 40.927 41.727 -0.800 RESID 62 (L): H 8.423 8.423 7.947 0.476 RESID 63 (Y): N 118.808 118.808 120.459 -1.651 RESID 63 (Y): C 179.740 179.740 177.932 1.808 RESID 63 (Y): CA 61.096 61.096 62.962 -1.866 RESID 63 (Y): CB 37.014 37.014 38.233 -1.219 RESID 63 (Y): H 6.951 6.951 8.756 -1.805 RESID 64 (K): N 120.900 120.900 118.482 2.418 RESID 64 (K): C 179.820 179.820 179.069 0.751 RESID 64 (K): CA 58.815 58.815 58.888 -0.073 RESID 64 (K): CB 31.538 31.538 32.134 -0.596 RESID 64 (K): H 8.789 8.789 8.195 0.594 RESID 65 (S): N 118.160 118.160 114.425 3.735 RESID 65 (S): C 176.913 176.913 176.890 0.023 RESID 65 (S): CA 61.094 61.094 61.832 -0.738 RESID 65 (S): CB 63.219 63.219 63.036 0.183 RESID 65 (S): H 8.547 8.547 7.843 0.704 RESID 66 (K): N 117.215 117.215 120.694 -3.479 RESID 66 (K): C 180.181 180.181 179.407 0.774 RESID 66 (K): CA 58.686 58.686 58.843 -0.156 RESID 66 (K): CB 31.286 31.286 31.836 -0.550 RESID 66 (K): H 8.027 8.027 8.529 -0.502 RESID 67 (T): N 109.818 109.818 112.844 -3.026 RESID 67 (T): C 176.580 176.580 176.104 0.476 RESID 67 (T): CA 64.458 64.458 65.443 -0.985 RESID 67 (T): CB 68.750 68.750 68.264 0.486 RESID 67 (T): H 7.855 7.855 7.798 0.057 RESID 68 (S): N 115.227 115.227 115.593 -0.366 RESID 68 (S): C 174.922 174.922 173.262 1.660 RESID 68 (S): CA 58.781 58.781 58.627 0.154 RESID 68 (S): CB 64.416 64.416 63.771 0.645 RESID 68 (S): H 7.970 7.970 7.627 0.343 RESID 69 (N): N 121.291 121.291 117.775 3.516 RESID 69 (N): C 173.476 173.476 174.330 -0.854 RESID 69 (N): CA 53.879 53.879 54.607 -0.728 RESID 69 (N): CB 37.874 37.874 37.564 0.310 RESID 69 (N): H 8.047 8.047 8.061 -0.014 RESID 70 (K): N 117.181 117.181 117.737 -0.556 RESID 70 (K): C 173.628 173.628 174.151 -0.523 RESID 70 (K): CA 52.978 52.978 53.279 -0.301 RESID 70 (K): CB 32.954 32.954 34.036 -1.082 RESID 70 (K): H 7.593 7.593 7.467 0.126 RESID 71 (P): C 172.506 172.506 176.261 -3.755 RESID 71 (P): CA 61.842 61.842 63.400 -1.558 RESID 71 (P): CB 31.036 31.036 32.254 -1.218 RESID 72 (L): N 122.686 122.686 125.246 -2.560 RESID 72 (L): C 174.764 174.764 175.108 -0.344 RESID 72 (L): CA 52.206 52.206 53.723 -1.517 RESID 72 (L): CB 43.927 43.927 44.661 -0.734 RESID 72 (L): H 8.907 8.907 8.968 -0.061 RESID 73 (M): N 128.570 128.570 124.838 3.732 RESID 73 (M): C 172.821 172.821 174.931 -2.110 RESID 73 (M): CA 54.285 54.285 53.492 0.793 RESID 73 (M): CB 34.353 34.353 33.857 0.496 RESID 73 (M): H 8.953 8.953 8.872 0.081 RESID 74 (I): N 123.777 123.777 118.550 5.227 RESID 74 (I): C 175.426 175.426 174.568 0.858 RESID 74 (I): CA 59.032 59.032 59.998 -0.966 RESID 74 (I): CB 39.420 39.420 39.149 0.271 RESID 74 (I): H 8.723 8.723 8.969 -0.246 RESID 75 (I): N 126.599 126.599 127.179 -0.580 RESID 75 (I): C 175.404 175.404 175.224 0.180 RESID 75 (I): CA 59.953 59.953 60.788 -0.835 RESID 75 (I): CB 38.907 38.907 36.852 2.055 RESID 75 (I): H 8.579 8.579 8.804 -0.225 RESID 76 (H): N 128.289 128.289 128.971 -0.682 RESID 76 (H): C 174.829 174.829 173.796 1.033 RESID 76 (H): CA 55.881 55.881 56.147 -0.266 RESID 76 (H): CB 28.547 28.547 29.010 -0.463 RESID 76 (H): H 9.162 9.162 8.148 1.014 RESID 77 (H): N 120.585 120.585 120.538 0.047 RESID 77 (H): C 171.293 171.293 172.683 -1.390 RESID 77 (H): CA 54.323 54.323 54.285 0.038 RESID 77 (H): CB 33.828 33.828 32.407 1.421 RESID 77 (H): H 8.874 8.874 7.152 1.722 RESID 78 (L): N 114.371 114.371 115.082 -0.711 RESID 78 (L): C 178.219 178.219 175.311 2.908 RESID 78 (L): CA 53.682 53.682 53.828 -0.146 RESID 78 (L): CB 45.615 45.615 45.246 0.369 RESID 78 (L): H 7.179 7.179 7.952 -0.773 RESID 79 (D): N 123.175 123.175 116.001 7.174 RESID 79 (D): C 178.234 178.234 176.665 1.569 RESID 79 (D): CA 57.048 57.048 54.240 2.808 RESID 79 (D): CB 40.117 40.117 41.919 -1.802 RESID 79 (D): H 8.724 8.724 8.534 0.190 RESID 80 (E): N 115.392 115.392 118.967 -3.575 RESID 80 (E): C 175.390 175.390 176.229 -0.839 RESID 80 (E): CA 56.149 56.149 57.762 -1.613 RESID 80 (E): CB 27.750 27.750 29.509 -1.759 RESID 80 (E): H 9.132 9.132 8.229 0.903 RESID 81 (C): N 125.617 125.617 118.702 6.915 RESID 81 (C): C 175.696 175.696 173.553 2.143 RESID 81 (C): CA 55.858 55.858 56.464 -0.606 RESID 81 (C): CB 29.724 29.724 29.097 0.627 RESID 81 (C): H 7.138 7.138 7.797 -0.659 RESID 82 (P): C 180.699 180.699 177.828 2.871 RESID 82 (P): CA 64.034 64.034 64.782 -0.748 RESID 83 (H): N 125.288 125.288 116.342 8.946 RESID 83 (H): C 179.864 179.864 178.063 1.801 RESID 83 (H): CA 58.718 58.718 60.014 -1.296 RESID 83 (H): CB 28.738 28.738 29.236 -0.498 RESID 83 (H): H 8.800 8.800 7.967 0.833 RESID 84 (S): N 129.791 129.791 114.513 15.278 RESID 84 (S): C 175.786 175.786 176.463 -0.677 RESID 84 (S): CA 63.396 63.396 61.358 2.038 RESID 84 (S): CB 64.599 64.599 62.736 1.863 RESID 84 (S): H 11.465 11.465 8.082 3.383 RESID 85 (Q): N 117.882 117.882 119.174 -1.292 RESID 85 (Q): C 178.630 178.630 178.516 0.114 RESID 85 (Q): CA 57.662 57.662 58.022 -0.360 RESID 85 (Q): CB 26.440 26.440 27.795 -1.355 RESID 85 (Q): H 8.163 8.163 8.176 -0.013 RESID 86 (A): N 121.776 121.776 123.216 -1.440 RESID 86 (A): C 180.910 180.910 179.960 0.950 RESID 86 (A): CA 54.254 54.254 54.917 -0.663 RESID 86 (A): CB 17.555 17.555 18.012 -0.457 RESID 86 (A): H 7.795 7.795 8.196 -0.401 RESID 87 (L): N 118.785 118.785 121.751 -2.966 RESID 87 (L): C 176.496 176.496 178.277 -1.781 RESID 87 (L): CA 56.577 56.577 57.289 -0.712 RESID 87 (L): CB 40.946 40.946 41.581 -0.635 RESID 87 (L): H 7.916 7.916 7.714 0.202 RESID 88 (K): N 120.545 120.545 117.707 2.838 RESID 88 (K): C 177.116 177.116 178.708 -1.592 RESID 88 (K): CA 58.522 58.522 59.292 -0.770 RESID 88 (K): CB 30.562 30.562 32.148 -1.586 RESID 88 (K): H 7.909 7.909 8.240 -0.331 RESID 89 (K): N 114.600 114.600 118.864 -4.264 RESID 89 (K): C 179.007 179.007 179.050 -0.043 RESID 89 (K): CA 58.812 58.812 59.292 -0.480 RESID 89 (K): CB 31.635 31.635 32.505 -0.870 RESID 89 (K): H 6.932 6.932 7.716 -0.784 RESID 90 (V): N 110.508 110.508 117.758 -7.250 RESID 90 (V): C 178.423 178.423 177.503 0.920 RESID 90 (V): CA 63.912 63.912 65.444 -1.532 RESID 90 (V): CB 30.586 30.586 31.334 -0.748 RESID 90 (V): H 6.766 6.766 7.655 -0.889 RESID 91 (F): N 123.851 123.851 121.809 2.042 RESID 91 (F): C 177.911 177.911 175.920 1.991 RESID 91 (F): CA 61.331 61.331 61.549 -0.218 RESID 91 (F): CB 41.010 41.010 39.062 1.948 RESID 91 (F): H 8.693 8.693 8.475 0.218 RESID 92 (A): N 118.354 118.354 119.155 -0.801 RESID 92 (A): C 180.148 180.148 178.428 1.720 RESID 92 (A): CA 53.768 53.768 54.279 -0.510 RESID 92 (A): CB 17.661 17.661 18.434 -0.773 RESID 92 (A): H 8.706 8.706 7.784 0.922 RESID 93 (E): N 112.053 112.053 118.044 -5.991 RESID 93 (E): C 175.951 175.951 177.704 -1.753 RESID 93 (E): CA 55.445 55.445 57.168 -1.723 RESID 93 (E): CB 29.629 29.629 30.602 -0.973 RESID 93 (E): H 7.114 7.114 7.774 -0.660 RESID 94 (N): N 120.186 120.186 120.951 -0.765 RESID 94 (N): C 174.422 174.422 176.008 -1.586 RESID 94 (N): CA 53.611 53.611 54.080 -0.468 RESID 94 (N): CB 38.023 38.023 37.412 0.611 RESID 94 (N): H 7.249 7.249 8.503 -1.254 RESID 95 (K): N 127.094 127.094 121.245 5.849 RESID 95 (K): C 179.401 179.401 177.984 1.417 RESID 95 (K): CA 58.814 58.814 60.162 -1.348 RESID 95 (K): CB 31.138 31.138 32.127 -0.989 RESID 95 (K): H 8.649 8.649 8.561 0.088 RESID 96 (E): N 119.095 119.095 118.871 0.224 RESID 96 (E): C 179.955 179.955 179.072 0.883 RESID 96 (E): CA 59.426 59.426 59.363 0.063 RESID 96 (E): CB 28.366 28.366 29.139 -0.773 RESID 96 (E): H 7.960 7.960 8.229 -0.269 RESID 97 (I): N 122.469 122.469 119.708 2.761 RESID 97 (I): C 177.489 177.489 178.342 -0.853 RESID 97 (I): CA 65.266 65.266 65.392 -0.126 RESID 97 (I): CB 36.729 36.729 37.769 -1.040 RESID 97 (I): H 8.465 8.465 7.940 0.525 RESID 98 (Q): N 115.266 115.266 118.359 -3.093 RESID 98 (Q): C 178.476 178.476 178.085 0.391 RESID 98 (Q): CA 58.038 58.038 59.137 -1.099 RESID 98 (Q): CB 27.988 27.988 28.110 -0.122 RESID 98 (Q): H 8.023 8.023 7.513 0.510 RESID 99 (K): N 116.152 116.152 119.512 -3.360 RESID 99 (K): C 180.132 180.132 179.101 1.031 RESID 99 (K): CA 57.345 57.345 59.511 -2.166 RESID 99 (K): CB 31.020 31.020 32.352 -1.332 RESID 99 (K): H 7.548 7.548 8.072 -0.524 RESID 100 (L): N 122.371 122.371 118.638 3.733 RESID 100 (L): C 178.767 178.767 178.829 -0.062 RESID 100 (L): CA 56.583 56.583 56.888 -0.305 RESID 100 (L): CB 40.767 40.767 41.513 -0.746 RESID 100 (L): H 7.907 7.907 7.776 0.131 RESID 101 (A): N 119.317 119.317 122.206 -2.889 RESID 101 (A): C 177.824 177.824 179.572 -1.748 RESID 101 (A): CA 54.203 54.203 54.253 -0.050 RESID 101 (A): CB 16.828 16.828 19.280 -2.452 RESID 101 (A): H 8.470 8.470 8.351 0.119 RESID 102 (E): N 112.370 112.370 116.842 -4.472 RESID 102 (E): C 178.662 178.662 177.439 1.223 RESID 102 (E): CA 57.826 57.826 58.772 -0.946 RESID 102 (E): CB 29.052 29.052 30.281 -1.229 RESID 102 (E): H 7.014 7.014 8.444 -1.430 RESID 103 (Q): N 116.027 116.027 117.153 -1.126 RESID 103 (Q): C 173.459 173.459 175.218 -1.759 RESID 103 (Q): CA 55.610 55.610 56.094 -0.484 RESID 103 (Q): CB 27.844 27.844 28.498 -0.654 RESID 103 (Q): H 8.162 8.162 7.763 0.399 RESID 104 (F): N 116.764 116.764 117.995 -1.231 RESID 104 (F): C 177.709 177.709 174.565 3.144 RESID 104 (F): CA 56.810 56.810 56.630 0.180 RESID 104 (F): CB 39.974 39.974 42.190 -2.216 RESID 104 (F): H 7.647 7.647 7.275 0.372 RESID 105 (V): N 120.752 120.752 119.132 1.620 RESID 105 (V): C 174.511 174.511 174.746 -0.235 RESID 105 (V): CA 62.808 62.808 61.859 0.949 RESID 105 (V): CB 30.646 30.646 32.633 -1.987 RESID 105 (V): H 8.932 8.932 8.283 0.649 RESID 106 (L): N 128.637 128.637 124.389 4.248 RESID 106 (L): C 175.393 175.393 175.232 0.161 RESID 106 (L): CA 53.338 53.338 54.236 -0.898 RESID 106 (L): CB 43.767 43.767 45.237 -1.470 RESID 106 (L): H 8.450 8.450 8.171 0.279 RESID 107 (L): N 123.849 123.849 120.851 2.998 RESID 107 (L): C 174.424 174.424 174.750 -0.326 RESID 107 (L): CA 53.213 53.213 54.450 -1.237 RESID 107 (L): CB 46.228 46.228 45.895 0.333 RESID 107 (L): H 8.313 8.313 8.661 -0.348 RESID 108 (N): N 124.978 124.978 120.776 4.202 RESID 108 (N): C 172.081 172.081 173.881 -1.800 RESID 108 (N): CA 51.790 51.790 52.234 -0.444 RESID 108 (N): CB 41.416 41.416 40.141 1.276 RESID 108 (N): H 9.844 9.844 8.652 1.192 RESID 109 (L): N 121.862 121.862 124.426 -2.564 RESID 109 (L): C 175.859 175.859 175.904 -0.045 RESID 109 (L): CA 52.919 52.919 54.609 -1.690 RESID 109 (L): CB 46.467 46.467 43.600 2.867 RESID 109 (L): H 8.511 8.511 7.745 0.766 RESID 110 (V): N 111.424 111.424 120.213 -8.789 RESID 110 (V): C 175.323 175.323 174.925 0.398 RESID 110 (V): CA 58.659 58.659 61.820 -3.161 RESID 110 (V): CB 30.253 30.253 31.846 -1.593 RESID 110 (V): H 8.681 8.681 8.335 0.346 RESID 111 (Y): N 124.309 124.309 121.341 2.968 RESID 111 (Y): C 174.858 174.858 174.328 0.530 RESID 111 (Y): CA 57.160 57.160 56.901 0.258 RESID 111 (Y): CB 41.452 41.452 42.068 -0.616 RESID 111 (Y): H 7.200 7.200 7.432 -0.232 RESID 112 (E): N 125.982 125.982 125.716 0.266 RESID 112 (E): C 178.110 178.110 175.345 2.765 RESID 112 (E): CA 57.273 57.273 58.151 -0.878 RESID 112 (E): CB 28.812 28.812 29.550 -0.738 RESID 112 (E): H 7.321 7.321 8.100 -0.779 RESID 113 (T): N 117.894 117.894 115.411 2.483 RESID 113 (T): C 175.758 175.758 175.097 0.661 RESID 113 (T): CA 61.621 61.621 62.817 -1.196 RESID 113 (T): CB 70.448 70.448 69.877 0.571 RESID 113 (T): H 8.256 8.256 8.151 0.105 RESID 114 (T): N 107.131 107.131 120.170 -13.039 RESID 114 (T): C 174.674 174.674 174.174 0.500 RESID 114 (T): CA 60.840 60.840 61.983 -1.143 RESID 114 (T): CB 68.228 68.228 68.596 -0.368 RESID 114 (T): H 8.435 8.435 8.137 0.298 RESID 115 (D): N 121.256 121.256 127.087 -5.831 RESID 115 (D): C 178.268 178.268 177.732 0.536 RESID 115 (D): CA 52.811 52.811 55.171 -2.360 RESID 115 (D): CB 40.720 40.720 42.196 -1.476 RESID 115 (D): H 7.846 7.846 8.185 -0.339 RESID 116 (K): N 128.564 128.564 123.665 4.899 RESID 116 (K): C 179.359 179.359 176.498 2.861 RESID 116 (K): CA 57.462 57.462 58.074 -0.612 RESID 116 (K): CB 30.250 30.250 31.765 -1.514 RESID 116 (K): H 8.800 8.800 8.769 0.031 RESID 117 (H): N 117.867 117.867 114.971 2.896 RESID 117 (H): C 176.206 176.206 175.689 0.517 RESID 117 (H): CA 57.529 57.529 57.297 0.232 RESID 117 (H): CB 27.280 27.280 30.222 -2.942 RESID 117 (H): H 8.702 8.702 7.742 0.960 RESID 118 (L): N 113.534 113.534 121.307 -7.773 RESID 118 (L): C 176.369 176.369 175.822 0.547 RESID 118 (L): CA 53.560 53.560 56.698 -3.138 RESID 118 (L): CB 40.759 40.759 43.211 -2.452 RESID 118 (L): H 7.306 7.306 8.114 -0.808 RESID 119 (S): N 111.737 111.737 111.257 0.480 RESID 119 (S): C 174.190 174.190 172.740 1.450 RESID 119 (S): CA 55.128 55.128 55.166 -0.038 RESID 119 (S): CB 61.634 61.634 64.196 -2.562 RESID 119 (S): H 7.252 7.252 7.422 -0.170 RESID 120 (P): C 178.288 178.288 177.026 1.262 RESID 120 (P): CA 64.797 64.797 64.403 0.394 RESID 120 (P): CB 31.183 31.183 31.921 -0.737 RESID 121 (D): N 117.572 117.572 115.923 1.649 RESID 121 (D): C 175.037 175.037 177.903 -2.866 RESID 121 (D): CA 51.638 51.638 54.530 -2.892 RESID 121 (D): CB 39.655 39.655 40.480 -0.826 RESID 121 (D): H 8.883 8.883 8.385 0.498 RESID 122 (G): N 106.669 106.669 108.040 -1.371 RESID 122 (G): C 173.695 173.695 174.607 -0.912 RESID 122 (G): CA 43.375 43.375 44.944 -1.569 RESID 122 (G): H 6.948 6.948 8.184 -1.236 RESID 123 (Q): N 118.297 118.297 118.158 0.139 RESID 123 (Q): C 174.512 174.512 176.578 -2.066 RESID 123 (Q): CA 54.168 54.168 56.731 -2.563 RESID 123 (Q): CB 26.442 26.442 28.983 -2.542 RESID 123 (Q): H 8.203 8.203 7.910 0.293 RESID 124 (Y): N 117.012 117.012 120.080 -3.068 RESID 124 (Y): C 173.676 173.676 176.291 -2.615 RESID 124 (Y): CA 54.260 54.260 58.686 -4.426 RESID 124 (Y): CB 38.154 38.154 38.815 -0.660 RESID 124 (Y): H 5.919 5.919 7.634 -1.715 RESID 125 (V): N 109.046 109.046 117.375 -8.329 RESID 125 (V): C 173.584 173.584 174.497 -0.913 RESID 125 (V): CA 57.497 57.497 62.587 -5.090 RESID 125 (V): CB 34.383 34.383 28.836 5.547 RESID 125 (V): H 8.276 8.276 7.407 0.869 RESID 126 (P): C 176.439 176.439 175.764 0.675 RESID 126 (P): CA 61.711 61.711 63.429 -1.718 RESID 126 (P): CB 33.249 33.249 29.942 3.307 RESID 127 (R): N 121.468 121.468 124.957 -3.489 RESID 127 (R): C 175.561 175.561 174.947 0.614 RESID 127 (R): CA 55.356 55.356 54.014 1.342 RESID 127 (R): CB 31.219 31.219 30.542 0.677 RESID 127 (R): H 8.685 8.685 7.954 0.731 RESID 128 (I): N 127.776 127.776 123.571 4.205 RESID 128 (I): C 173.726 173.726 175.710 -1.984 RESID 128 (I): CA 60.669 60.669 61.128 -0.459 RESID 128 (I): CB 37.976 37.976 36.451 1.525 RESID 128 (I): H 9.060 9.060 8.429 0.631 RESID 129 (M): N 122.209 122.209 125.792 -3.583 RESID 129 (M): C 174.465 174.465 174.722 -0.257 RESID 129 (M): CA 50.838 50.838 55.148 -4.310 RESID 129 (M): CB 33.661 33.661 34.630 -0.969 RESID 129 (M): H 8.513 8.513 7.907 0.606 RESID 130 (F): N 117.585 117.585 117.536 0.049 RESID 130 (F): C 175.112 175.112 175.237 -0.125 RESID 130 (F): CA 55.976 55.976 56.104 -0.128 RESID 130 (F): CB 41.078 41.078 43.013 -1.935 RESID 130 (F): H 8.538 8.538 8.401 0.137 RESID 131 (V): N 122.666 122.666 120.026 2.640 RESID 131 (V): C 174.612 174.612 175.879 -1.267 RESID 131 (V): CA 60.865 60.865 60.267 0.598 RESID 131 (V): CB 34.108 34.108 33.069 1.040 RESID 131 (V): H 9.863 9.863 9.162 0.701 RESID 132 (D): N 127.691 127.691 129.138 -1.447 RESID 132 (D): C 175.227 175.227 176.342 -1.115 RESID 132 (D): CA 52.633 52.633 55.487 -2.854 RESID 132 (D): CB 44.823 44.823 41.070 3.753 RESID 132 (D): H 8.397 8.397 8.492 -0.095 RESID 133 (P): C 176.032 176.032 177.511 -1.479 RESID 133 (P): CA 64.753 64.753 65.455 -0.702 RESID 133 (P): CB 31.155 31.155 31.904 -0.749 RESID 134 (S): N 110.967 110.967 112.140 -1.173 RESID 134 (S): C 175.632 175.632 174.788 0.844 RESID 134 (S): CA 59.832 59.832 58.789 1.042 RESID 134 (S): CB 63.762 63.762 63.092 0.670 RESID 134 (S): H 8.161 8.161 8.145 0.016 RESID 135 (L): N 118.152 118.152 120.507 -2.355 RESID 135 (L): C 176.198 176.198 175.286 0.912 RESID 135 (L): CA 56.074 56.074 55.874 0.200 RESID 135 (L): CB 35.932 35.932 40.425 -4.492 RESID 135 (L): H 9.193 9.193 8.199 0.994 RESID 136 (T): N 115.651 115.651 111.113 4.538 RESID 136 (T): C 174.057 174.057 174.566 -0.509 RESID 136 (T): CA 61.580 61.580 60.201 1.379 RESID 136 (T): CB 69.849 69.849 69.974 -0.125 RESID 136 (T): H 6.989 6.989 7.551 -0.562 RESID 137 (V): N 128.649 128.649 127.884 0.765 RESID 137 (V): C 177.458 177.458 176.386 1.072 RESID 137 (V): CA 63.625 63.625 63.008 0.617 RESID 137 (V): CB 30.951 30.951 30.969 -0.018 RESID 137 (V): H 8.994 8.994 9.043 -0.049 RESID 138 (R): N 128.197 128.197 128.579 -0.382 RESID 138 (R): C 177.685 177.685 176.200 1.485 RESID 138 (R): CA 50.447 50.447 55.253 -4.806 RESID 138 (R): CB 24.188 24.188 28.792 -4.604 RESID 138 (R): H 9.367 9.367 8.417 0.950 RESID 139 (A): N 130.271 130.271 126.202 4.069 RESID 139 (A): C 177.749 177.749 177.708 0.041 RESID 139 (A): CA 53.022 53.022 54.506 -1.484 RESID 139 (A): CB 17.265 17.265 19.006 -1.741 RESID 139 (A): H 8.318 8.318 7.993 0.325 RESID 140 (D): N 113.430 113.430 116.479 -3.049 RESID 140 (D): C 175.448 175.448 176.229 -0.781 RESID 140 (D): CA 53.735 53.735 54.362 -0.627 RESID 140 (D): CB 38.561 38.561 40.057 -1.496 RESID 140 (D): H 9.629 9.629 8.256 1.373 RESID 141 (I): N 122.759 122.759 120.865 1.894 RESID 141 (I): C 175.076 175.076 175.145 -0.069 RESID 141 (I): CA 62.021 62.021 61.500 0.521 RESID 141 (I): CB 35.194 35.194 37.696 -2.502 RESID 141 (I): H 7.527 7.527 7.483 0.044 RESID 142 (T): N 117.199 117.199 123.721 -6.522 RESID 142 (T): C 176.229 176.229 174.139 2.090 RESID 142 (T): CA 58.802 58.802 60.547 -1.745 RESID 142 (T): CB 71.240 71.240 71.333 -0.093 RESID 142 (T): H 7.794 7.794 7.853 -0.059 RESID 143 (G): N 109.586 109.586 107.188 2.398 RESID 143 (G): C 174.709 174.709 175.119 -0.410 RESID 143 (G): CA 43.792 43.792 44.495 -0.703 RESID 143 (G): H 8.879 8.879 8.164 0.715 RESID 144 (R): N 116.047 116.047 121.818 -5.771 RESID 144 (R): C 176.906 176.906 177.579 -0.673 RESID 144 (R): CA 55.626 55.626 58.458 -2.832 RESID 144 (R): CB 29.907 29.907 30.575 -0.668 RESID 144 (R): H 8.132 8.132 8.524 -0.392 RESID 145 (Y): N 122.752 122.752 118.093 4.659 RESID 145 (Y): C 177.027 177.027 176.099 0.928 RESID 145 (Y): CA 56.834 56.834 56.017 0.817 RESID 145 (Y): CB 36.495 36.495 36.691 -0.196 RESID 145 (Y): H 8.827 8.827 8.048 0.779 RESID 146 (S): N 119.780 119.780 117.779 2.001 RESID 146 (S): C 175.287 175.287 175.020 0.267 RESID 146 (S): CA 60.280 60.280 60.842 -0.562 RESID 146 (S): CB 62.075 62.075 63.241 -1.166 RESID 146 (S): H 8.598 8.598 7.895 0.703 RESID 147 (N): N 115.945 115.945 117.090 -1.145 RESID 147 (N): C 173.978 173.978 175.735 -1.757 RESID 147 (N): CA 52.888 52.888 54.924 -2.036 RESID 147 (N): CB 36.874 36.874 38.458 -1.584 RESID 147 (N): H 8.356 8.356 8.486 -0.130 RESID 148 (R): N 121.457 121.457 120.215 1.242 RESID 148 (R): C 176.648 176.648 177.703 -1.055 RESID 148 (R): CA 54.805 54.805 58.220 -3.415 RESID 148 (R): CB 29.903 29.903 31.132 -1.229 RESID 148 (R): H 6.738 6.738 8.216 -1.478 RESID 149 (L): N 125.677 125.677 120.930 4.747 RESID 149 (L): C 176.112 176.112 175.415 0.697 RESID 149 (L): CA 57.150 57.150 55.217 1.933 RESID 149 (L): CB 42.097 42.097 41.047 1.050 RESID 149 (L): H 9.922 9.922 7.942 1.980 RESID 150 (Y): N 115.012 115.012 119.246 -4.234 RESID 150 (Y): C 174.825 174.825 175.141 -0.316 RESID 150 (Y): CA 55.560 55.560 58.787 -3.227 RESID 150 (Y): CB 37.965 37.965 39.576 -1.611 RESID 150 (Y): H 8.258 8.258 7.277 0.981 RESID 151 (A): N 121.080 121.080 123.294 -2.214 RESID 151 (A): C 177.864 177.864 176.091 1.773 RESID 151 (A): CA 51.129 51.129 50.283 0.846 RESID 151 (A): CB 20.351 20.351 17.590 2.761 RESID 151 (A): H 7.482 7.482 7.648 -0.166 RESID 152 (Y): N 115.067 115.067 123.221 -8.154 RESID 152 (Y): C 174.050 174.050 175.763 -1.713 RESID 152 (Y): CA 57.671 57.671 58.908 -1.237 RESID 152 (Y): CB 41.937 41.937 36.252 5.685 RESID 152 (Y): H 6.857 6.857 8.429 -1.572 RESID 153 (E): N 122.450 122.450 123.638 -1.188 RESID 153 (E): C 176.201 176.201 176.333 -0.132 RESID 153 (E): CA 53.729 53.729 54.781 -1.052 RESID 153 (E): CB 28.636 28.636 29.657 -1.021 RESID 153 (E): H 9.536 9.536 8.334 1.202 RESID 154 (P): C 176.899 176.899 176.186 0.713 RESID 154 (P): CA 65.756 65.756 64.933 0.823 RESID 154 (P): CB 30.755 30.755 31.745 -0.990 RESID 155 (A): N 114.498 114.498 116.699 -2.201 RESID 155 (A): C 178.871 178.871 178.234 0.637 RESID 155 (A): CA 52.672 52.672 51.435 1.237 RESID 155 (A): CB 17.901 17.901 19.313 -1.412 RESID 155 (A): H 7.732 7.732 7.894 -0.162 RESID 156 (D): N 117.305 117.305 120.434 -3.129 RESID 156 (D): C 177.113 177.113 177.504 -0.391 RESID 156 (D): CA 54.375 54.375 56.863 -2.488 RESID 156 (D): CB 41.607 41.607 40.712 0.895 RESID 156 (D): H 8.502 8.502 8.185 0.317 RESID 157 (T): N 111.209 111.209 112.556 -1.347 RESID 157 (T): C 176.398 176.398 176.167 0.231 RESID 157 (T): CA 66.146 66.146 65.890 0.256 RESID 157 (T): CB 67.291 67.291 67.688 -0.397 RESID 157 (T): H 7.417 7.417 8.160 -0.743 RESID 158 (A): N 123.521 123.521 125.287 -1.766 RESID 158 (A): C 180.369 180.369 179.446 0.923 RESID 158 (A): CA 55.003 55.003 55.218 -0.215 RESID 158 (A): CB 16.650 16.650 18.080 -1.430 RESID 158 (A): H 8.625 8.625 7.562 1.063 RESID 159 (L): N 121.062 121.062 118.986 2.076 RESID 159 (L): C 178.678 178.678 178.904 -0.226 RESID 159 (L): CA 56.880 56.880 57.548 -0.668 RESID 159 (L): CB 40.857 40.857 40.844 0.013 RESID 159 (L): H 7.431 7.431 8.454 -1.023 RESID 160 (L): N 119.561 119.561 121.180 -1.619 RESID 160 (L): C 178.508 178.508 178.894 -0.386 RESID 160 (L): CA 57.947 57.947 58.260 -0.313 RESID 160 (L): CB 39.786 39.786 41.577 -1.791 RESID 160 (L): H 8.436 8.436 7.476 0.960 RESID 161 (L): N 119.747 119.747 118.992 0.755 RESID 161 (L): C 179.246 179.246 179.252 -0.006 RESID 161 (L): CA 57.917 57.917 58.213 -0.296 RESID 161 (L): CB 41.010 41.010 40.178 0.832 RESID 161 (L): H 8.101 8.101 8.827 -0.726 RESID 162 (D): N 118.731 118.731 119.540 -0.809 RESID 162 (D): C 179.621 179.621 178.867 0.754 RESID 162 (D): CA 57.219 57.219 57.441 -0.222 RESID 162 (D): CB 39.870 39.870 40.748 -0.878 RESID 162 (D): H 7.865 7.865 8.491 -0.626 RESID 163 (N): N 121.966 121.966 118.178 3.788 RESID 163 (N): C 177.513 177.513 177.513 0.000 RESID 163 (N): CA 54.064 54.064 56.171 -2.107 RESID 163 (N): CB 36.187 36.187 38.607 -2.420 RESID 163 (N): H 8.714 8.714 8.446 0.268 RESID 164 (M): N 122.224 122.224 119.515 2.709 RESID 164 (M): C 178.663 178.663 178.341 0.322 RESID 164 (M): CA 59.059 59.059 59.818 -0.759 RESID 164 (M): CB 33.742 33.742 32.644 1.098 RESID 164 (M): H 8.694 8.694 8.111 0.583 RESID 165 (K): N 116.977 116.977 118.035 -1.058 RESID 165 (K): C 180.385 180.385 178.817 1.568 RESID 165 (K): CA 60.025 60.025 59.575 0.450 RESID 165 (K): CB 30.867 30.867 32.070 -1.203 RESID 165 (K): H 7.753 7.753 8.568 -0.815 RESID 166 (K): N 120.316 120.316 118.577 1.739 RESID 166 (K): C 179.593 179.593 178.839 0.754 RESID 166 (K): CA 59.679 59.679 58.747 0.932 RESID 166 (K): CB 31.918 31.918 32.299 -0.381 RESID 166 (K): H 7.918 7.918 8.061 -0.143 RESID 167 (A): N 122.128 122.128 123.079 -0.951 RESID 167 (A): C 177.994 177.994 178.790 -0.796 RESID 167 (A): CA 53.695 53.695 54.403 -0.708 RESID 167 (A): CB 17.347 17.347 18.455 -1.108 RESID 167 (A): H 7.795 7.795 8.051 -0.256 RESID 168 (L): N 113.535 113.535 112.489 1.046 RESID 168 (L): C 177.695 177.695 176.213 1.482 RESID 168 (L): CA 55.413 55.413 55.276 0.136 RESID 168 (L): CB 41.048 41.048 40.528 0.520 RESID 168 (L): H 7.004 7.004 7.492 -0.488 RESID 169 (K): N 122.848 122.848 120.448 2.400 RESID 169 (K): C 174.639 174.639 175.837 -1.198 RESID 169 (K): CA 54.990 54.990 55.226 -0.236 RESID 169 (K): CB 28.705 28.705 33.672 -4.967 RESID 169 (K): H 7.184 7.184 7.308 -0.124 RESID 170 (L): N 120.223 120.223 123.573 -3.350 RESID 170 (L): C 178.839 178.839 177.544 1.295 RESID 170 (L): CA 54.406 54.406 55.251 -0.845 RESID 170 (L): CB 39.889 39.889 42.673 -2.784 RESID 170 (L): H 7.300 7.300 8.460 -1.160 RESID 171 (L): N 119.810 119.810 114.817 4.993 RESID 171 (L): C 178.609 178.609 176.751 1.858 RESID 171 (L): CA 55.289 55.289 54.733 0.555 RESID 171 (L): CB 40.676 40.676 42.935 -2.259 RESID 171 (L): H 8.608 8.608 8.176 0.432 RESID 172 (K): N 120.729 120.729 120.353 0.376 RESID 172 (K): C 176.728 176.728 175.393 1.335 RESID 172 (K): CA 55.451 55.451 56.373 -0.922 RESID 172 (K): CB 31.752 31.752 34.605 -2.853 RESID 172 (K): H 8.450 8.450 7.560 0.890 RESID 173 (T): N 116.281 116.281 112.184 4.097 RESID 173 (T): C 174.592 174.592 175.668 -1.076 RESID 173 (T): CA 61.468 61.468 62.132 -0.664 RESID 173 (T): CB 69.237 69.237 69.580 -0.343 RESID 173 (T): H 8.086 8.086 8.199 -0.113 RESID 174 (E): N 123.493 123.493 120.793 2.700 RESID 174 (E): C 175.505 175.505 176.281 -0.776 RESID 174 (E): CA 55.752 55.752 57.187 -1.435 RESID 174 (E): CB 29.506 29.506 30.189 -0.683 RESID 174 (E): H 8.277 8.277 8.738 -0.461 N HA C CA CB H RESID 42 (Q): 1.328 ----- 3.033 1.648 0.492 0.546 RESID 43 (T): -2.887 ----- -1.107 -4.105 0.824 -0.236 RESID 44 (L): -9.390 ----- 0.842 -1.280 0.738 -1.197 RESID 45 (S): 0.883 ----- -0.869 -1.208 1.515 0.695 RESID 46 (R): -6.672 ----- -0.828 -1.053 -2.533 -0.787 RESID 47 (G): -1.362 ----- 2.181 0.051 ----- -0.159 RESID 48 (W): -0.638 ----- -0.498 1.318 -2.103 -0.601 RESID 49 (G): -5.716 ----- 2.652 3.889 ----- -0.433 RESID 50 (D): 13.744 ----- 0.856 1.636 -1.206 0.887 RESID 51 (Q): -0.897 ----- 0.218 -0.942 -3.046 0.857 RESID 52 (L): 2.654 ----- 0.104 -2.920 -0.920 -0.601 RESID 53 (I): 3.353 ----- 1.582 0.248 -5.152 0.614 RESID 54 (W): 5.047 ----- 0.437 -0.535 1.709 0.901 RESID 55 (T): 0.719 ----- -0.588 -0.167 -0.177 0.721 RESID 56 (Q): 2.464 ----- 0.514 4.098 -3.378 0.934 RESID 57 (T): -15.743 ----- 0.103 -4.672 2.869 -1.415 RESID 58 (Y): -2.403 ----- -0.366 -3.361 -0.527 0.706 RESID 59 (E): -1.156 ----- 0.102 -0.072 -2.108 1.079 RESID 60 (E): 1.509 ----- -0.761 -1.630 -0.043 -1.547 RESID 61 (A): 1.997 ----- -0.147 -0.223 -0.175 0.110 RESID 62 (L): -0.980 ----- -0.331 -0.519 -0.800 0.476 RESID 63 (Y): -1.651 ----- 1.808 -1.866 -1.219 -1.805 RESID 64 (K): 2.418 ----- 0.751 -0.073 -0.596 0.594 RESID 65 (S): 3.735 ----- 0.023 -0.738 0.183 0.704 RESID 66 (K): -3.479 ----- 0.774 -0.156 -0.550 -0.502 RESID 67 (T): -3.026 ----- 0.476 -0.985 0.486 0.057 RESID 68 (S): -0.366 ----- 1.660 0.154 0.645 0.343 RESID 69 (N): 3.516 ----- -0.854 -0.728 0.310 -0.014 RESID 70 (K): -0.556 ----- -0.523 -0.301 -1.082 0.126 RESID 71 (P): ----- ----- -3.755 -1.558 -1.218 ----- RESID 72 (L): -2.560 ----- -0.344 -1.517 -0.734 -0.061 RESID 73 (M): 3.732 ----- -2.110 0.793 0.496 0.081 RESID 74 (I): 5.227 ----- 0.858 -0.966 0.271 -0.246 RESID 75 (I): -0.580 ----- 0.180 -0.835 2.055 -0.225 RESID 76 (H): -0.682 ----- 1.033 -0.266 -0.463 1.014 RESID 77 (H): 0.047 ----- -1.390 0.038 1.421 1.722 RESID 78 (L): -0.711 ----- 2.908 -0.146 0.369 -0.773 RESID 79 (D): 7.174 ----- 1.569 2.808 -1.802 0.190 RESID 80 (E): -3.575 ----- -0.839 -1.613 -1.759 0.903 RESID 81 (C): 6.915 ----- 2.143 -0.606 0.627 -0.659 RESID 82 (P): ----- ----- 2.871 -0.748 ----- ----- RESID 83 (H): 8.946 ----- 1.801 -1.296 -0.498 0.833 RESID 84 (S): 15.278 ----- -0.677 2.038 1.863 3.383 RESID 85 (Q): -1.292 ----- 0.114 -0.360 -1.355 -0.013 RESID 86 (A): -1.440 ----- 0.950 -0.663 -0.457 -0.401 RESID 87 (L): -2.966 ----- -1.781 -0.712 -0.635 0.202 RESID 88 (K): 2.838 ----- -1.592 -0.770 -1.586 -0.331 RESID 89 (K): -4.264 ----- -0.043 -0.480 -0.870 -0.784 RESID 90 (V): -7.250 ----- 0.920 -1.532 -0.748 -0.889 RESID 91 (F): 2.042 ----- 1.991 -0.218 1.948 0.218 RESID 92 (A): -0.801 ----- 1.720 -0.510 -0.773 0.922 RESID 93 (E): -5.991 ----- -1.753 -1.723 -0.973 -0.660 RESID 94 (N): -0.765 ----- -1.586 -0.468 0.611 -1.254 RESID 95 (K): 5.849 ----- 1.417 -1.348 -0.989 0.088 RESID 96 (E): 0.224 ----- 0.883 0.063 -0.773 -0.269 RESID 97 (I): 2.761 ----- -0.853 -0.126 -1.040 0.525 RESID 98 (Q): -3.093 ----- 0.391 -1.099 -0.122 0.510 RESID 99 (K): -3.360 ----- 1.031 -2.166 -1.332 -0.524 RESID 100 (L): 3.733 ----- -0.062 -0.305 -0.746 0.131 RESID 101 (A): -2.889 ----- -1.748 -0.050 -2.452 0.119 RESID 102 (E): -4.472 ----- 1.223 -0.946 -1.229 -1.430 RESID 103 (Q): -1.126 ----- -1.759 -0.484 -0.654 0.399 RESID 104 (F): -1.231 ----- 3.144 0.180 -2.216 0.372 RESID 105 (V): 1.620 ----- -0.235 0.949 -1.987 0.649 RESID 106 (L): 4.248 ----- 0.161 -0.898 -1.470 0.279 RESID 107 (L): 2.998 ----- -0.326 -1.237 0.333 -0.348 RESID 108 (N): 4.202 ----- -1.800 -0.444 1.276 1.192 RESID 109 (L): -2.564 ----- -0.045 -1.690 2.867 0.766 RESID 110 (V): -8.789 ----- 0.398 -3.161 -1.593 0.346 RESID 111 (Y): 2.968 ----- 0.530 0.258 -0.616 -0.232 RESID 112 (E): 0.266 ----- 2.765 -0.878 -0.738 -0.779 RESID 113 (T): 2.483 ----- 0.661 -1.196 0.571 0.105 RESID 114 (T): -13.039 ----- 0.500 -1.143 -0.368 0.298 RESID 115 (D): -5.831 ----- 0.536 -2.360 -1.476 -0.339 RESID 116 (K): 4.899 ----- 2.861 -0.612 -1.514 0.031 RESID 117 (H): 2.896 ----- 0.517 0.232 -2.942 0.960 RESID 118 (L): -7.773 ----- 0.547 -3.138 -2.452 -0.808 RESID 119 (S): 0.480 ----- 1.450 -0.038 -2.562 -0.170 RESID 120 (P): ----- ----- 1.262 0.394 -0.737 ----- RESID 121 (D): 1.649 ----- -2.866 -2.892 -0.826 0.498 RESID 122 (G): -1.371 ----- -0.912 -1.569 ----- -1.236 RESID 123 (Q): 0.139 ----- -2.066 -2.563 -2.542 0.293 RESID 124 (Y): -3.068 ----- -2.615 -4.426 -0.660 -1.715 RESID 125 (V): -8.329 ----- -0.913 -5.090 5.547 0.869 RESID 126 (P): ----- ----- 0.675 -1.718 3.307 ----- RESID 127 (R): -3.489 ----- 0.614 1.342 0.677 0.731 RESID 128 (I): 4.205 ----- -1.984 -0.459 1.525 0.631 RESID 129 (M): -3.583 ----- -0.257 -4.310 -0.969 0.606 RESID 130 (F): 0.049 ----- -0.125 -0.128 -1.935 0.137 RESID 131 (V): 2.640 ----- -1.267 0.598 1.040 0.701 RESID 132 (D): -1.447 ----- -1.115 -2.854 3.753 -0.095 RESID 133 (P): ----- ----- -1.479 -0.702 -0.749 ----- RESID 134 (S): -1.173 ----- 0.844 1.042 0.670 0.016 RESID 135 (L): -2.355 ----- 0.912 0.200 -4.492 0.994 RESID 136 (T): 4.538 ----- -0.509 1.379 -0.125 -0.562 RESID 137 (V): 0.765 ----- 1.072 0.617 -0.018 -0.049 RESID 138 (R): -0.382 ----- 1.485 -4.806 -4.604 0.950 RESID 139 (A): 4.069 ----- 0.041 -1.484 -1.741 0.325 RESID 140 (D): -3.049 ----- -0.781 -0.627 -1.496 1.373 RESID 141 (I): 1.894 ----- -0.069 0.521 -2.502 0.044 RESID 142 (T): -6.522 ----- 2.090 -1.745 -0.093 -0.059 RESID 143 (G): 2.398 ----- -0.410 -0.703 ----- 0.715 RESID 144 (R): -5.771 ----- -0.673 -2.832 -0.668 -0.392 RESID 145 (Y): 4.659 ----- 0.928 0.817 -0.196 0.779 RESID 146 (S): 2.001 ----- 0.267 -0.562 -1.166 0.703 RESID 147 (N): -1.145 ----- -1.757 -2.036 -1.584 -0.130 RESID 148 (R): 1.242 ----- -1.055 -3.415 -1.229 -1.478 RESID 149 (L): 4.747 ----- 0.697 1.933 1.050 1.980 RESID 150 (Y): -4.234 ----- -0.316 -3.227 -1.611 0.981 RESID 151 (A): -2.214 ----- 1.773 0.846 2.761 -0.166 RESID 152 (Y): -8.154 ----- -1.713 -1.237 5.685 -1.572 RESID 153 (E): -1.188 ----- -0.132 -1.052 -1.021 1.202 RESID 154 (P): ----- ----- 0.713 0.823 -0.990 ----- RESID 155 (A): -2.201 ----- 0.637 1.237 -1.412 -0.162 RESID 156 (D): -3.129 ----- -0.391 -2.488 0.895 0.317 RESID 157 (T): -1.347 ----- 0.231 0.256 -0.397 -0.743 RESID 158 (A): -1.766 ----- 0.923 -0.215 -1.430 1.063 RESID 159 (L): 2.076 ----- -0.226 -0.668 0.013 -1.023 RESID 160 (L): -1.619 ----- -0.386 -0.313 -1.791 0.960 RESID 161 (L): 0.755 ----- -0.006 -0.296 0.832 -0.726 RESID 162 (D): -0.809 ----- 0.754 -0.222 -0.878 -0.626 RESID 163 (N): 3.788 ----- 0.000 -2.107 -2.420 0.268 RESID 164 (M): 2.709 ----- 0.322 -0.759 1.098 0.583 RESID 165 (K): -1.058 ----- 1.568 0.450 -1.203 -0.815 RESID 166 (K): 1.739 ----- 0.754 0.932 -0.381 -0.143 RESID 167 (A): -0.951 ----- -0.796 -0.708 -1.108 -0.256 RESID 168 (L): 1.046 ----- 1.482 0.136 0.520 -0.488 RESID 169 (K): 2.400 ----- -1.198 -0.236 -4.967 -0.124 RESID 170 (L): -3.350 ----- 1.295 -0.845 -2.784 -1.160 RESID 171 (L): 4.993 ----- 1.858 0.555 -2.259 0.432 RESID 172 (K): 0.376 ----- 1.335 -0.922 -2.853 0.890 RESID 173 (T): 4.097 ----- -1.076 -0.664 -0.343 -0.113 RESID 174 (E): 2.700 ----- -0.776 -1.435 -0.683 -0.461 DATA CS_STAT_INFO N RMS: 4.377 ppm Count: 127 Average Difference: 0.164 +/- 4.392 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.311 ppm Count: 134 Average Difference: -0.185 +/- 1.303 ppm DATA CS_STAT_INFO CA RMS: 1.686 ppm Count: 134 Average Difference: 0.723 +/- 1.529 ppm DATA CS_STAT_INFO CB RMS: 1.812 ppm Count: 129 Average Difference: 0.557 +/- 1.731 ppm DATA CS_STAT_INFO HN RMS: 0.808 ppm Count: 127 Average Difference: -0.085 +/- 0.807 ppm